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 1q32_1_C DATA FIRST_RESID 79 DATA SEQUENCE GAVFKLMKSD FYEXXXXXXX XEDMITLKDI FGTETLKRSI LFSFQYELDF DATA SEQUENCE LLRQFHQNVE NITIVGQKGT IMPIEARAMD ATLAVILKKV KLIEITMPPF DATA SEQUENCE ASHHTKLIIN FYDNGECKIF LPSNNFTSME TNLPQQVCWC SPLLKIGKEG DATA SEQUENCE LPVPFKRSLI EYLNSYHLKD IDELITKSVE EVNFAPLSEL EFVYSTPSKF DATA SEQUENCE QSSGLLSFYN KLEKLXXXXX XXXTAKHYLC QTSSIGTSLS RARDENLWTH DATA SEQUENCE LMIPLFTGIM SPXXXXXXXX XXXXILPTNS LINEYSQRKI KPYIIFPTEQ DATA SEQUENCE EFVTSPLKWS SSGWFHFQYL QKKSYYEMLR NKFKVFYKQD PAMVTRRRGT DATA SEQUENCE TPAHSKFYMH CATXXXXXXX XXXXFKELEW CLYTSANLSQ TAWGTVSRKP DATA SEQUENCE RNYEAGVLYH SRRLANTRKV TCRTFTRDXX XXXXXPTHVA VPFTLPVIPY DATA SEQUENCE DLAEDECFCL ARH 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 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 79 G C 0.000 174.813 174.900 -0.146 0.000 0.946 79 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 80 A N -1.107 121.642 122.820 -0.118 0.000 2.462 80 A HA 0.672 4.992 4.320 -0.000 0.000 0.243 80 A C 0.152 177.656 177.584 -0.133 0.000 1.076 80 A CA 0.249 52.134 52.037 -0.252 0.000 0.773 80 A CB 0.978 19.966 19.000 -0.020 0.000 1.010 80 A HN 2.109 nan 8.150 nan 0.000 0.493 81 V N 2.761 122.482 119.914 -0.321 0.000 3.012 81 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 81 V C -1.626 174.384 176.094 -0.139 0.000 1.166 81 V CA -0.807 61.436 62.300 -0.094 0.000 0.974 81 V CB 1.818 33.605 31.823 -0.061 0.000 1.040 81 V HN 0.752 nan 8.190 nan 0.000 0.428 82 F N 4.666 124.648 119.950 0.053 0.000 2.404 82 F HA 0.690 5.217 4.527 -0.000 0.000 0.339 82 F C 0.534 176.514 175.800 0.301 0.000 1.105 82 F CA -0.157 57.941 58.000 0.162 0.000 1.087 82 F CB 1.607 40.697 39.000 0.149 0.000 1.143 82 F HN 0.321 nan 8.300 nan 0.000 0.491 83 K N 2.557 123.203 120.400 0.411 0.000 2.435 83 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 83 K C -1.704 174.840 176.600 -0.093 0.000 0.954 83 K CA -1.207 55.209 56.287 0.215 0.000 0.820 83 K CB 2.691 35.239 32.500 0.081 0.000 1.292 83 K HN 0.356 nan 8.250 nan 0.000 0.436 84 L N 2.733 123.596 121.223 -0.599 0.000 2.276 84 L HA 0.323 4.663 4.340 -0.000 0.000 0.286 84 L C -0.484 176.242 176.870 -0.238 0.000 1.061 84 L CA -0.148 54.298 54.840 -0.658 0.000 0.807 84 L CB 0.948 42.360 42.059 -1.078 0.000 1.177 84 L HN 0.582 nan 8.230 nan 0.000 0.429 85 M N 4.759 124.302 119.600 -0.096 0.000 2.246 85 M HA 0.077 4.556 4.480 -0.000 0.000 0.350 85 M C 0.173 176.476 176.300 0.004 0.000 1.406 85 M CA 0.354 55.648 55.300 -0.010 0.000 1.089 85 M CB 0.218 32.847 32.600 0.049 0.000 1.782 85 M HN 0.586 nan 8.290 nan 0.000 0.457 86 K N 1.913 122.318 120.400 0.008 0.000 2.295 86 K HA 0.179 4.498 4.320 -0.000 0.000 0.270 86 K C -0.346 176.286 176.600 0.055 0.000 1.011 86 K CA -0.054 56.249 56.287 0.028 0.000 0.953 86 K CB 0.731 33.237 32.500 0.010 0.000 0.956 86 K HN 0.663 nan 8.250 nan 0.000 0.477 87 S N 2.110 117.849 115.700 0.065 0.000 2.513 87 S HA 0.183 4.653 4.470 -0.000 0.000 0.299 87 S C 0.018 174.585 174.600 -0.055 0.000 1.087 87 S CA -0.828 57.377 58.200 0.008 0.000 1.012 87 S CB 1.364 64.522 63.200 -0.069 0.000 1.044 87 S HN 0.682 nan 8.310 nan 0.000 0.485 88 D N 2.827 123.164 120.400 -0.105 0.000 2.263 88 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 88 D C 0.924 176.987 176.300 -0.394 0.000 0.971 88 D CA 1.343 55.191 54.000 -0.253 0.000 0.867 88 D CB -0.069 40.512 40.800 -0.366 0.000 0.929 88 D HN 0.610 nan 8.370 nan 0.000 0.492 89 F N -1.085 118.696 119.950 -0.282 0.000 2.274 89 F HA 0.073 4.599 4.527 -0.000 0.000 0.288 89 F C 2.136 177.839 175.800 -0.161 0.000 1.069 89 F CA 0.345 58.172 58.000 -0.289 0.000 1.343 89 F CB -0.691 38.025 39.000 -0.472 0.000 1.089 89 F HN -0.015 nan 8.300 nan 0.000 0.517 90 Y N -0.039 120.383 120.300 0.203 0.000 2.314 90 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 90 Y C 0.855 176.787 175.900 0.054 0.000 1.129 90 Y CA -0.077 58.084 58.100 0.103 0.000 1.201 90 Y CB -0.175 38.329 38.460 0.073 0.000 0.999 90 Y HN -0.032 nan 8.280 nan 0.000 0.541 101 D N 0.103 120.521 120.400 0.030 0.000 2.870 101 D HA -0.207 4.433 4.640 -0.000 0.000 0.228 101 D C -0.314 175.997 176.300 0.018 0.000 1.147 101 D CA 1.202 55.234 54.000 0.054 0.000 0.757 101 D CB -0.445 40.431 40.800 0.126 0.000 1.091 101 D HN 0.337 nan 8.370 nan 0.000 0.429 102 M N -0.085 119.501 119.600 -0.023 0.000 2.513 102 M HA 0.640 5.119 4.480 -0.000 0.000 0.291 102 M C 0.365 176.642 176.300 -0.039 0.000 1.190 102 M CA -0.835 54.426 55.300 -0.066 0.000 0.960 102 M CB 1.740 34.302 32.600 -0.063 0.000 1.517 102 M HN 0.182 nan 8.290 nan 0.000 0.499 103 I N -0.288 120.256 120.570 -0.043 0.000 3.006 103 I HA 0.553 4.723 4.170 -0.000 0.000 0.306 103 I C -1.106 174.992 176.117 -0.031 0.000 1.250 103 I CA -0.233 61.047 61.300 -0.032 0.000 0.996 103 I CB 2.665 40.654 38.000 -0.017 0.000 1.261 103 I HN 0.856 nan 8.210 nan 0.000 0.442 104 T N 2.543 117.068 114.554 -0.049 0.000 2.901 104 T HA 0.445 4.795 4.350 -0.000 0.000 0.293 104 T C 0.770 175.412 174.700 -0.098 0.000 1.084 104 T CA -0.826 61.251 62.100 -0.038 0.000 1.008 104 T CB 1.558 70.410 68.868 -0.026 0.000 1.170 104 T HN 0.537 nan 8.240 nan 0.000 0.509 105 L N 0.540 121.727 121.223 -0.060 0.000 2.201 105 L HA 0.035 4.375 4.340 -0.000 0.000 0.212 105 L C 2.838 179.588 176.870 -0.200 0.000 1.105 105 L CA 1.197 55.956 54.840 -0.135 0.000 0.775 105 L CB -0.407 41.690 42.059 0.062 0.000 0.913 105 L HN 0.808 nan 8.230 nan 0.000 0.440 106 K N 0.214 120.543 120.400 -0.119 0.000 2.097 106 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 106 K C 1.519 178.036 176.600 -0.137 0.000 1.050 106 K CA 1.430 57.652 56.287 -0.108 0.000 0.938 106 K CB 0.091 32.556 32.500 -0.058 0.000 0.718 106 K HN 0.216 nan 8.250 nan 0.000 0.442 107 D N 0.854 121.167 120.400 -0.144 0.000 2.144 107 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 107 D C 1.885 178.054 176.300 -0.218 0.000 0.984 107 D CA 1.132 55.053 54.000 -0.133 0.000 0.834 107 D CB -0.031 40.707 40.800 -0.104 0.000 0.955 107 D HN 0.328 nan 8.370 nan 0.000 0.465 108 I N -0.791 119.521 120.570 -0.431 0.000 2.277 108 I HA -0.152 4.017 4.170 -0.000 0.000 0.243 108 I C 1.632 177.318 176.117 -0.719 0.000 1.094 108 I CA 0.860 61.698 61.300 -0.771 0.000 1.393 108 I CB -0.093 37.110 38.000 -1.328 0.000 1.078 108 I HN -0.102 nan 8.210 nan 0.000 0.417 109 F N -0.306 119.376 119.950 -0.447 0.000 2.731 109 F HA 0.249 4.776 4.527 -0.000 0.000 0.298 109 F C 2.200 177.745 175.800 -0.425 0.000 1.106 109 F CA 0.013 57.614 58.000 -0.665 0.000 1.329 109 F CB 0.022 38.178 39.000 -1.406 0.000 1.100 109 F HN -0.049 nan 8.300 nan 0.000 0.592 110 G N 0.083 108.828 108.800 -0.092 0.000 2.985 110 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.209 110 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.209 110 G C 0.638 175.570 174.900 0.054 0.000 1.165 110 G CA 0.209 45.319 45.100 0.018 0.000 0.776 110 G HN 0.228 nan 8.290 nan 0.000 0.541 111 T N -0.327 114.241 114.554 0.024 0.000 2.853 111 T HA 0.167 4.517 4.350 -0.000 0.000 0.298 111 T C 1.438 176.092 174.700 -0.076 0.000 0.978 111 T CA 0.428 62.537 62.100 0.016 0.000 1.152 111 T CB 1.231 70.171 68.868 0.119 0.000 0.914 111 T HN 0.591 nan 8.240 nan 0.000 0.539 112 E N 2.491 122.529 120.200 -0.270 0.000 2.209 112 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 112 E C 1.685 178.155 176.600 -0.217 0.000 0.993 112 E CA 1.526 57.569 56.400 -0.595 0.000 0.819 112 E CB -0.670 28.717 29.700 -0.523 0.000 0.745 112 E HN 0.850 nan 8.360 nan 0.000 0.477 113 T N -1.008 113.528 114.554 -0.031 0.000 3.129 113 T HA 0.090 4.440 4.350 -0.000 0.000 0.251 113 T C 0.570 175.380 174.700 0.183 0.000 1.117 113 T CA -0.454 61.702 62.100 0.093 0.000 1.034 113 T CB -0.112 68.840 68.868 0.140 0.000 0.968 113 T HN 0.070 nan 8.240 nan 0.000 0.526 114 L N 1.951 123.242 121.223 0.112 0.000 2.410 114 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 114 L C 1.110 177.988 176.870 0.013 0.000 1.144 114 L CA 0.230 55.052 54.840 -0.031 0.000 0.863 114 L CB 0.784 42.839 42.059 -0.007 0.000 1.140 114 L HN 0.099 nan 8.230 nan 0.000 0.463 115 K N 4.009 124.399 120.400 -0.017 0.000 2.262 115 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 115 K C 0.329 176.958 176.600 0.049 0.000 1.058 115 K CA 0.045 56.356 56.287 0.040 0.000 0.974 115 K CB 0.437 32.974 32.500 0.062 0.000 0.910 115 K HN 0.684 nan 8.250 nan 0.000 0.484 116 R N 0.087 120.634 120.500 0.079 0.000 2.604 116 R HA 0.279 4.618 4.340 -0.000 0.000 0.270 116 R C -1.804 174.624 176.300 0.212 0.000 1.052 116 R CA -0.455 55.717 56.100 0.119 0.000 0.902 116 R CB 2.213 32.563 30.300 0.083 0.000 1.233 116 R HN -0.044 nan 8.270 nan 0.000 0.455 117 S N 3.861 119.685 115.700 0.206 0.000 2.532 117 S HA 0.552 5.022 4.470 -0.000 0.000 0.299 117 S C -0.632 174.102 174.600 0.225 0.000 1.105 117 S CA -0.618 57.751 58.200 0.282 0.000 1.018 117 S CB 1.188 64.632 63.200 0.407 0.000 1.021 117 S HN 0.426 nan 8.310 nan 0.000 0.483 118 I N 4.137 124.891 120.570 0.305 0.000 2.362 118 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 118 I C -0.820 175.500 176.117 0.337 0.000 0.994 118 I CA -0.510 60.940 61.300 0.250 0.000 1.158 118 I CB 1.007 39.212 38.000 0.343 0.000 1.315 118 I HN 0.314 nan 8.210 nan 0.000 0.451 119 L N 6.085 127.425 121.223 0.196 0.000 2.334 119 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 119 L C -1.166 175.881 176.870 0.295 0.000 1.013 119 L CA -0.681 54.399 54.840 0.400 0.000 0.816 119 L CB 1.663 43.945 42.059 0.372 0.000 1.278 119 L HN 0.359 nan 8.230 nan 0.000 0.431 120 F N 0.569 120.871 119.950 0.586 0.000 2.561 120 F HA 0.684 5.211 4.527 -0.000 0.000 0.313 120 F C 0.152 176.255 175.800 0.505 0.000 1.126 120 F CA -0.427 57.927 58.000 0.591 0.000 0.918 120 F CB 2.259 41.563 39.000 0.507 0.000 1.199 120 F HN 0.428 nan 8.300 nan 0.000 0.444 121 S N 1.613 117.688 115.700 0.625 0.000 2.636 121 S HA 0.410 4.880 4.470 -0.000 0.000 0.266 121 S C -0.684 174.155 174.600 0.398 0.000 1.147 121 S CA -0.382 57.933 58.200 0.192 0.000 0.815 121 S CB 0.786 63.750 63.200 -0.394 0.000 1.119 121 S HN 0.487 nan 8.310 nan 0.000 0.470 122 F N 1.763 121.752 119.950 0.064 0.000 2.656 122 F HA 0.524 5.051 4.527 -0.000 0.000 0.291 122 F C 0.457 176.367 175.800 0.183 0.000 1.122 122 F CA 0.631 58.750 58.000 0.198 0.000 1.427 122 F CB 0.301 39.403 39.000 0.171 0.000 1.125 122 F HN 0.588 nan 8.300 nan 0.000 0.583 123 Q N -0.110 119.685 119.800 -0.009 0.000 2.309 123 Q HA 0.285 4.625 4.340 -0.000 0.000 0.273 123 Q C -2.008 174.001 176.000 0.014 0.000 1.040 123 Q CA -0.665 55.124 55.803 -0.023 0.000 0.834 123 Q CB 2.509 31.219 28.738 -0.046 0.000 1.345 123 Q HN 0.078 nan 8.270 nan 0.000 0.414 124 Y N 0.513 120.912 120.300 0.165 0.000 2.338 124 Y HA 0.232 4.782 4.550 -0.000 0.000 0.333 124 Y C -0.204 175.800 175.900 0.174 0.000 0.968 124 Y CA -0.654 57.583 58.100 0.228 0.000 1.123 124 Y CB 1.950 40.516 38.460 0.175 0.000 1.165 124 Y HN 0.573 nan 8.280 nan 0.000 0.452 125 E N 4.900 125.323 120.200 0.372 0.000 2.079 125 E HA 0.227 4.577 4.350 -0.000 0.000 0.252 125 E C 0.368 177.145 176.600 0.295 0.000 0.992 125 E CA -0.024 56.548 56.400 0.286 0.000 0.829 125 E CB 0.393 30.254 29.700 0.269 0.000 1.158 125 E HN 0.897 nan 8.360 nan 0.000 0.435 126 L N 2.985 124.326 121.223 0.198 0.000 2.021 126 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 126 L C 1.997 178.920 176.870 0.089 0.000 1.074 126 L CA 1.907 56.814 54.840 0.112 0.000 0.760 126 L CB -0.445 41.633 42.059 0.033 0.000 0.889 126 L HN 0.623 nan 8.230 nan 0.000 0.433 127 D N -0.736 119.729 120.400 0.109 0.000 2.178 127 D HA -0.265 4.375 4.640 -0.000 0.000 0.202 127 D C 2.036 178.417 176.300 0.134 0.000 0.974 127 D CA 1.002 55.057 54.000 0.091 0.000 0.841 127 D CB -0.704 40.147 40.800 0.086 0.000 0.953 127 D HN 0.343 nan 8.370 nan 0.000 0.478 128 F N 1.138 121.129 119.950 0.068 0.000 2.113 128 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 128 F C 2.064 177.920 175.800 0.094 0.000 1.103 128 F CA 0.764 58.814 58.000 0.083 0.000 1.248 128 F CB -0.474 38.589 39.000 0.105 0.000 0.999 128 F HN -0.002 nan 8.300 nan 0.000 0.475 129 L N 0.771 121.958 121.223 -0.059 0.000 1.994 129 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 129 L C 2.128 178.937 176.870 -0.102 0.000 1.071 129 L CA 1.900 56.636 54.840 -0.174 0.000 0.745 129 L CB -1.125 40.936 42.059 0.003 0.000 0.892 129 L HN 0.259 nan 8.230 nan 0.000 0.431 130 L N -0.672 120.526 121.223 -0.042 0.000 2.261 130 L HA -0.182 4.157 4.340 -0.000 0.000 0.216 130 L C 2.558 179.458 176.870 0.049 0.000 1.114 130 L CA 0.969 55.797 54.840 -0.019 0.000 0.777 130 L CB -0.580 41.412 42.059 -0.113 0.000 0.910 130 L HN 0.300 nan 8.230 nan 0.000 0.440 131 R N -0.389 120.097 120.500 -0.024 0.000 2.280 131 R HA -0.086 4.254 4.340 -0.000 0.000 0.207 131 R C 1.949 178.226 176.300 -0.038 0.000 1.043 131 R CA 0.436 56.519 56.100 -0.028 0.000 1.006 131 R CB 0.015 30.290 30.300 -0.042 0.000 0.885 131 R HN 0.407 nan 8.270 nan 0.000 0.467 132 Q N -0.412 119.348 119.800 -0.066 0.000 2.389 132 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 132 Q C 0.112 176.051 176.000 -0.101 0.000 0.944 132 Q CA 0.693 56.424 55.803 -0.120 0.000 0.908 132 Q CB 0.167 28.790 28.738 -0.191 0.000 1.002 132 Q HN 0.154 nan 8.270 nan 0.000 0.493 133 F N 0.376 120.286 119.950 -0.067 0.000 2.378 133 F HA 0.182 4.708 4.527 -0.000 0.000 0.319 133 F C 1.148 176.964 175.800 0.028 0.000 1.155 133 F CA -0.552 57.442 58.000 -0.009 0.000 1.157 133 F CB 0.446 39.394 39.000 -0.087 0.000 1.252 133 F HN -0.009 nan 8.300 nan 0.000 0.550 134 H N 1.490 120.670 119.070 0.183 0.000 2.496 134 H HA 0.125 4.681 4.556 -0.000 0.000 0.342 134 H C 0.604 175.987 175.328 0.092 0.000 1.170 134 H CA -0.373 55.734 56.048 0.100 0.000 1.274 134 H CB 1.689 31.496 29.762 0.075 0.000 1.538 134 H HN 0.802 nan 8.280 nan 0.000 0.542 135 Q N 2.281 121.958 119.800 -0.205 0.000 2.291 135 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 135 Q C 0.530 176.628 176.000 0.163 0.000 0.976 135 Q CA 1.392 57.177 55.803 -0.029 0.000 0.875 135 Q CB 0.091 28.747 28.738 -0.137 0.000 0.927 135 Q HN 0.462 nan 8.270 nan 0.000 0.450 136 N N 0.937 119.913 118.700 0.459 0.000 2.381 136 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 136 N C 0.475 176.071 175.510 0.143 0.000 1.025 136 N CA 0.424 53.625 53.050 0.251 0.000 0.888 136 N CB -0.107 38.481 38.487 0.169 0.000 0.965 136 N HN 0.151 nan 8.380 nan 0.000 0.438 137 V N 1.894 121.906 119.914 0.163 0.000 2.788 137 V HA -0.106 4.014 4.120 -0.000 0.000 0.307 137 V C 0.994 177.106 176.094 0.030 0.000 1.069 137 V CA 0.661 63.023 62.300 0.104 0.000 1.173 137 V CB 0.647 32.561 31.823 0.151 0.000 0.925 137 V HN 0.287 nan 8.190 nan 0.000 0.492 138 E N 3.836 124.039 120.200 0.005 0.000 2.413 138 E HA 0.197 4.547 4.350 -0.000 0.000 0.203 138 E C 0.190 176.754 176.600 -0.061 0.000 0.957 138 E CA 0.130 56.515 56.400 -0.025 0.000 0.950 138 E CB 0.540 30.231 29.700 -0.015 0.000 0.957 138 E HN 0.763 nan 8.360 nan 0.000 0.497 139 N N 0.182 118.840 118.700 -0.070 0.000 2.504 139 N HA 0.336 5.076 4.740 -0.000 0.000 0.268 139 N C -2.007 173.425 175.510 -0.131 0.000 1.184 139 N CA -0.463 52.523 53.050 -0.106 0.000 0.875 139 N CB 1.771 40.207 38.487 -0.085 0.000 1.630 139 N HN -0.124 nan 8.380 nan 0.000 0.486 140 I N 1.966 122.420 120.570 -0.193 0.000 2.531 140 I HA 0.245 4.415 4.170 -0.000 0.000 0.283 140 I C -0.808 175.191 176.117 -0.196 0.000 1.083 140 I CA -0.526 60.633 61.300 -0.236 0.000 1.071 140 I CB 2.082 39.791 38.000 -0.485 0.000 1.210 140 I HN 0.436 nan 8.210 nan 0.000 0.450 141 T N 6.996 121.472 114.554 -0.130 0.000 2.749 141 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 141 T C -0.047 174.544 174.700 -0.183 0.000 0.970 141 T CA -0.161 61.848 62.100 -0.151 0.000 0.980 141 T CB 0.865 69.664 68.868 -0.115 0.000 0.924 141 T HN 0.269 nan 8.240 nan 0.000 0.456 142 I N 3.569 123.988 120.570 -0.251 0.000 2.362 142 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 142 I C -0.432 175.476 176.117 -0.349 0.000 0.994 142 I CA -0.964 60.149 61.300 -0.312 0.000 1.158 142 I CB 1.709 39.416 38.000 -0.488 0.000 1.315 142 I HN 0.255 nan 8.210 nan 0.000 0.451 143 V N 5.659 125.370 119.914 -0.339 0.000 2.370 143 V HA 0.828 4.948 4.120 -0.000 0.000 0.283 143 V C 0.401 176.409 176.094 -0.143 0.000 1.023 143 V CA -0.263 61.812 62.300 -0.376 0.000 0.857 143 V CB 1.222 32.609 31.823 -0.727 0.000 0.985 143 V HN 0.948 nan 8.190 nan 0.000 0.443 144 G N 3.215 111.900 108.800 -0.191 0.000 2.698 144 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 144 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 144 G C -1.474 173.390 174.900 -0.061 0.000 1.437 144 G CA -0.673 44.426 45.100 -0.001 0.000 0.852 144 G HN 0.540 nan 8.290 nan 0.000 0.499 145 Q N 0.454 120.305 119.800 0.084 0.000 2.311 145 Q HA 0.190 4.530 4.340 -0.000 0.000 0.272 145 Q C 0.456 176.502 176.000 0.077 0.000 1.012 145 Q CA -0.199 55.677 55.803 0.121 0.000 0.891 145 Q CB 0.626 29.533 28.738 0.282 0.000 1.201 145 Q HN 0.477 nan 8.270 nan 0.000 0.391 146 K N 2.469 122.901 120.400 0.052 0.000 2.453 146 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 146 K C 0.413 177.035 176.600 0.037 0.000 1.045 146 K CA 1.171 57.475 56.287 0.028 0.000 1.059 146 K CB -0.213 32.301 32.500 0.024 0.000 0.901 146 K HN 0.909 nan 8.250 nan 0.000 0.475 147 G N 2.513 111.326 108.800 0.023 0.000 2.179 147 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 147 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 147 G C 0.478 175.388 174.900 0.018 0.000 0.990 147 G CA 0.401 45.514 45.100 0.020 0.000 0.646 147 G HN 0.736 nan 8.290 nan 0.000 0.517 148 T N -1.381 113.193 114.554 0.034 0.000 3.085 148 T HA 0.604 4.954 4.350 -0.000 0.000 0.264 148 T C 0.690 175.461 174.700 0.119 0.000 1.019 148 T CA -0.006 62.113 62.100 0.032 0.000 0.910 148 T CB 0.158 69.022 68.868 -0.007 0.000 1.059 148 T HN 0.424 nan 8.240 nan 0.000 0.542 149 I N 2.566 123.188 120.570 0.087 0.000 2.330 149 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 149 I C -0.052 176.098 176.117 0.054 0.000 1.025 149 I CA -0.774 60.576 61.300 0.083 0.000 1.197 149 I CB 1.244 39.216 38.000 -0.046 0.000 1.358 149 I HN 0.065 nan 8.210 nan 0.000 0.467 150 M N 8.138 127.793 119.600 0.092 0.000 2.220 150 M HA 0.267 4.747 4.480 -0.000 0.000 0.343 150 M C -2.287 174.041 176.300 0.046 0.000 1.470 150 M CA -1.376 53.964 55.300 0.067 0.000 1.161 150 M CB -0.106 32.548 32.600 0.089 0.000 1.737 150 M HN 0.178 nan 8.290 nan 0.000 0.464 151 P HA 0.239 nan 4.420 nan 0.000 0.274 151 P C -0.758 176.549 177.300 0.012 0.000 1.260 151 P CA -0.198 62.902 63.100 0.001 0.000 0.793 151 P CB 0.623 32.317 31.700 -0.010 0.000 1.048 152 I N 0.747 121.317 120.570 0.001 0.000 2.339 152 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 152 I C 0.758 176.876 176.117 0.001 0.000 0.994 152 I CA -0.826 60.479 61.300 0.008 0.000 1.191 152 I CB 0.975 38.976 38.000 0.001 0.000 1.343 152 I HN 0.193 nan 8.210 nan 0.000 0.458 153 E N 3.643 123.847 120.200 0.008 0.000 2.392 153 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 153 E C 0.940 177.541 176.600 0.001 0.000 1.108 153 E CA -0.058 56.344 56.400 0.004 0.000 0.916 153 E CB 1.100 30.805 29.700 0.008 0.000 0.989 153 E HN 0.739 nan 8.360 nan 0.000 0.432 154 A N 3.204 126.023 122.820 -0.003 0.000 1.917 154 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 154 A C 1.928 179.511 177.584 -0.001 0.000 1.182 154 A CA 2.341 54.376 52.037 -0.004 0.000 0.633 154 A CB -0.541 18.456 19.000 -0.005 0.000 0.819 154 A HN 0.696 nan 8.150 nan 0.000 0.448 155 R N -0.679 119.822 120.500 0.002 0.000 2.193 155 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 155 R C 1.857 178.161 176.300 0.008 0.000 1.110 155 R CA 1.429 57.532 56.100 0.005 0.000 0.988 155 R CB -0.475 29.829 30.300 0.007 0.000 0.871 155 R HN 0.354 nan 8.270 nan 0.000 0.458 156 A N 0.805 123.631 122.820 0.010 0.000 2.095 156 A HA 0.196 4.516 4.320 -0.000 0.000 0.212 156 A C 1.020 178.610 177.584 0.009 0.000 1.162 156 A CA -0.238 51.808 52.037 0.015 0.000 0.753 156 A CB -0.040 18.974 19.000 0.023 0.000 0.840 156 A HN 0.293 nan 8.150 nan 0.000 0.468 157 M N 1.179 120.779 119.600 0.001 0.000 2.228 157 M HA 0.279 4.759 4.480 -0.000 0.000 0.303 157 M C -0.113 176.183 176.300 -0.007 0.000 1.099 157 M CA 0.506 55.802 55.300 -0.007 0.000 1.171 157 M CB 0.200 32.793 32.600 -0.012 0.000 1.412 157 M HN 0.602 nan 8.290 nan 0.000 0.447 158 D N 0.954 121.346 120.400 -0.013 0.000 2.779 158 D HA 0.428 5.068 4.640 -0.000 0.000 0.331 158 D C -0.145 176.143 176.300 -0.020 0.000 1.331 158 D CA -0.051 53.940 54.000 -0.014 0.000 0.866 158 D CB -0.064 40.730 40.800 -0.010 0.000 1.409 158 D HN 0.544 nan 8.370 nan 0.000 0.486 159 A N -0.060 122.748 122.820 -0.020 0.000 1.851 159 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 159 A C 1.954 179.519 177.584 -0.032 0.000 1.195 159 A CA 3.104 55.126 52.037 -0.025 0.000 0.622 159 A CB -1.634 17.352 19.000 -0.023 0.000 0.831 159 A HN 0.672 nan 8.150 nan 0.000 0.444 160 T N 0.799 115.334 114.554 -0.033 0.000 2.684 160 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 160 T C 1.827 176.499 174.700 -0.047 0.000 1.036 160 T CA 1.603 63.679 62.100 -0.040 0.000 1.148 160 T CB -0.502 68.343 68.868 -0.038 0.000 0.863 160 T HN 0.354 nan 8.240 nan 0.000 0.436 161 L N 0.768 121.966 121.223 -0.042 0.000 2.046 161 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 161 L C 3.135 179.968 176.870 -0.061 0.000 1.077 161 L CA 1.237 56.046 54.840 -0.051 0.000 0.747 161 L CB -0.800 41.237 42.059 -0.037 0.000 0.896 161 L HN 0.272 nan 8.230 nan 0.000 0.432 162 A N -0.301 122.489 122.820 -0.050 0.000 1.972 162 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 162 A C 2.330 179.878 177.584 -0.060 0.000 1.169 162 A CA 1.691 53.697 52.037 -0.051 0.000 0.635 162 A CB -0.684 18.292 19.000 -0.040 0.000 0.810 162 A HN 0.214 nan 8.150 nan 0.000 0.446 163 V N -0.220 119.659 119.914 -0.059 0.000 2.270 163 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 163 V C 2.356 178.400 176.094 -0.083 0.000 1.043 163 V CA 1.850 64.113 62.300 -0.062 0.000 1.014 163 V CB -0.587 31.204 31.823 -0.053 0.000 0.645 163 V HN 0.660 nan 8.190 nan 0.000 0.447 164 I N -0.638 119.873 120.570 -0.098 0.000 2.315 164 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 164 I C 2.259 178.272 176.117 -0.173 0.000 1.117 164 I CA 1.429 62.642 61.300 -0.145 0.000 1.404 164 I CB 0.022 37.924 38.000 -0.163 0.000 1.071 164 I HN 0.244 nan 8.210 nan 0.000 0.419 165 L N 0.654 121.793 121.223 -0.140 0.000 2.079 165 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 165 L C 2.435 179.227 176.870 -0.130 0.000 1.081 165 L CA 1.490 56.247 54.840 -0.139 0.000 0.752 165 L CB -0.520 41.477 42.059 -0.104 0.000 0.896 165 L HN 0.199 nan 8.230 nan 0.000 0.433 166 K N 0.058 120.393 120.400 -0.108 0.000 2.360 166 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 166 K C 1.617 178.151 176.600 -0.110 0.000 1.046 166 K CA 1.006 57.236 56.287 -0.096 0.000 0.945 166 K CB 0.038 32.492 32.500 -0.076 0.000 0.750 166 K HN 0.331 nan 8.250 nan 0.000 0.464 167 K N 0.468 120.787 120.400 -0.136 0.000 2.404 167 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 167 K C -0.133 176.358 176.600 -0.183 0.000 1.023 167 K CA -0.010 56.188 56.287 -0.148 0.000 1.094 167 K CB 0.741 33.146 32.500 -0.158 0.000 0.841 167 K HN -0.131 nan 8.250 nan 0.000 0.523 168 V N 2.340 122.137 119.914 -0.194 0.000 2.465 168 V HA 0.157 4.277 4.120 -0.000 0.000 0.279 168 V C 0.092 176.079 176.094 -0.178 0.000 1.045 168 V CA -0.598 61.572 62.300 -0.216 0.000 0.938 168 V CB 1.202 32.883 31.823 -0.236 0.000 0.986 168 V HN 0.023 nan 8.190 nan 0.000 0.467 169 K N 4.604 124.895 120.400 -0.182 0.000 2.376 169 K HA 0.507 4.826 4.320 -0.000 0.000 0.257 169 K C -1.480 175.009 176.600 -0.186 0.000 0.939 169 K CA -0.748 55.444 56.287 -0.159 0.000 0.809 169 K CB 1.748 34.165 32.500 -0.138 0.000 1.121 169 K HN 0.534 nan 8.250 nan 0.000 0.425 170 L N 5.664 126.781 121.223 -0.176 0.000 2.307 170 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 170 L C -0.889 175.875 176.870 -0.175 0.000 1.023 170 L CA -0.248 54.471 54.840 -0.200 0.000 0.810 170 L CB 0.950 42.894 42.059 -0.192 0.000 1.231 170 L HN 0.579 nan 8.230 nan 0.000 0.423 171 I N 4.881 125.329 120.570 -0.203 0.000 2.464 171 I HA 0.323 4.492 4.170 -0.000 0.000 0.277 171 I C -0.323 175.692 176.117 -0.171 0.000 1.040 171 I CA -0.404 60.790 61.300 -0.177 0.000 1.153 171 I CB 1.113 38.986 38.000 -0.211 0.000 1.274 171 I HN 0.619 nan 8.210 nan 0.000 0.469 172 E N 5.532 125.659 120.200 -0.121 0.000 2.283 172 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 172 E C -0.919 175.649 176.600 -0.053 0.000 1.027 172 E CA -0.704 55.641 56.400 -0.091 0.000 0.843 172 E CB 2.085 31.746 29.700 -0.064 0.000 1.062 172 E HN 0.316 nan 8.360 nan 0.000 0.401 173 I N 2.045 122.590 120.570 -0.042 0.000 2.404 173 I HA 0.130 4.299 4.170 -0.000 0.000 0.293 173 I C -0.015 176.141 176.117 0.064 0.000 0.992 173 I CA -0.275 61.036 61.300 0.018 0.000 1.149 173 I CB 1.994 39.991 38.000 -0.004 0.000 1.315 173 I HN 0.294 nan 8.210 nan 0.000 0.446 174 T N 6.900 121.505 114.554 0.086 0.000 2.753 174 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 174 T C 0.167 174.945 174.700 0.130 0.000 0.981 174 T CA -0.540 61.614 62.100 0.090 0.000 0.956 174 T CB 0.263 69.170 68.868 0.064 0.000 0.936 174 T HN 0.224 nan 8.240 nan 0.000 0.463 175 M N 3.770 123.462 119.600 0.152 0.000 2.288 175 M HA 0.398 4.878 4.480 -0.000 0.000 0.334 175 M C -2.004 174.364 176.300 0.113 0.000 1.150 175 M CA -2.774 52.634 55.300 0.181 0.000 1.118 175 M CB -0.036 32.705 32.600 0.235 0.000 1.501 175 M HN 0.258 nan 8.290 nan 0.000 0.462 176 P HA 0.271 nan 4.420 nan 0.000 0.274 176 P C -2.478 174.836 177.300 0.023 0.000 1.260 176 P CA -0.773 62.361 63.100 0.057 0.000 0.793 176 P CB -0.583 31.156 31.700 0.065 0.000 1.048 177 P HA 0.014 nan 4.420 nan 0.000 0.264 177 P C -0.536 176.715 177.300 -0.080 0.000 1.183 177 P CA 0.301 63.276 63.100 -0.207 0.000 0.763 177 P CB -0.283 31.290 31.700 -0.210 0.000 0.807 178 F N -0.719 119.268 119.950 0.063 0.000 3.048 178 F HA -0.200 4.327 4.527 -0.000 0.000 0.269 178 F C 0.690 176.520 175.800 0.050 0.000 0.960 178 F CA 0.946 58.979 58.000 0.055 0.000 0.909 178 F CB -2.286 36.734 39.000 0.033 0.000 0.837 178 F HN 0.365 nan 8.300 nan 0.000 0.768 179 A N -0.702 122.226 122.820 0.179 0.000 2.435 179 A HA 0.913 5.233 4.320 -0.000 0.000 0.304 179 A C -0.171 177.520 177.584 0.178 0.000 1.064 179 A CA -0.333 51.789 52.037 0.142 0.000 0.727 179 A CB 1.788 20.858 19.000 0.117 0.000 1.284 179 A HN 0.180 nan 8.150 nan 0.000 0.415 180 S N 0.473 116.257 115.700 0.141 0.000 2.548 180 S HA 0.409 4.878 4.470 -0.000 0.000 0.286 180 S C -0.819 173.950 174.600 0.281 0.000 1.098 180 S CA -0.509 57.807 58.200 0.192 0.000 0.930 180 S CB 1.148 64.249 63.200 -0.166 0.000 1.070 180 S HN 0.736 nan 8.310 nan 0.000 0.480 181 H N 2.569 121.865 119.070 0.377 0.000 2.882 181 H HA 0.179 4.735 4.556 -0.000 0.000 0.258 181 H C 0.553 176.102 175.328 0.369 0.000 1.579 181 H CA 0.169 56.474 56.048 0.430 0.000 1.340 181 H CB -0.245 29.752 29.762 0.392 0.000 1.645 181 H HN 0.833 nan 8.280 nan 0.000 0.541 182 H N 3.113 122.124 119.070 -0.099 0.000 2.551 182 H HA 0.024 4.580 4.556 -0.000 0.000 0.266 182 H C -0.078 175.183 175.328 -0.111 0.000 0.964 182 H CA 0.151 56.064 56.048 -0.225 0.000 1.180 182 H CB 0.738 30.299 29.762 -0.335 0.000 1.408 182 H HN 0.425 nan 8.280 nan 0.000 0.563 183 T N 2.332 116.795 114.554 -0.152 0.000 2.905 183 T HA -0.006 4.344 4.350 -0.000 0.000 0.299 183 T C -0.055 174.640 174.700 -0.009 0.000 1.024 183 T CA 0.473 62.501 62.100 -0.121 0.000 1.151 183 T CB 0.400 69.248 68.868 -0.032 0.000 0.987 183 T HN 0.219 nan 8.240 nan 0.000 0.535 184 K N 2.833 123.208 120.400 -0.042 0.000 2.394 184 K HA 0.687 5.007 4.320 -0.000 0.000 0.260 184 K C -1.094 175.602 176.600 0.159 0.000 0.967 184 K CA -0.612 55.696 56.287 0.036 0.000 0.855 184 K CB 1.503 33.946 32.500 -0.096 0.000 1.101 184 K HN 0.306 nan 8.250 nan 0.000 0.433 185 L N 3.427 124.866 121.223 0.360 0.000 2.505 185 L HA 0.617 4.957 4.340 -0.000 0.000 0.259 185 L C -1.937 175.307 176.870 0.623 0.000 0.952 185 L CA -0.514 54.568 54.840 0.403 0.000 0.840 185 L CB 1.623 43.771 42.059 0.148 0.000 1.358 185 L HN 0.656 nan 8.230 nan 0.000 0.409 186 I N 5.461 126.379 120.570 0.579 0.000 2.499 186 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 186 I C -0.987 175.446 176.117 0.527 0.000 1.048 186 I CA -0.423 61.238 61.300 0.601 0.000 1.062 186 I CB 2.031 40.350 38.000 0.532 0.000 1.238 186 I HN 0.446 nan 8.210 nan 0.000 0.426 187 I N 5.750 126.592 120.570 0.453 0.000 2.420 187 I HA 0.334 4.504 4.170 -0.000 0.000 0.282 187 I C -0.701 175.519 176.117 0.170 0.000 1.019 187 I CA -0.522 60.944 61.300 0.277 0.000 1.130 187 I CB 1.149 39.333 38.000 0.306 0.000 1.262 187 I HN 0.481 nan 8.210 nan 0.000 0.454 188 N N 5.714 124.443 118.700 0.049 0.000 2.443 188 N HA 0.552 5.291 4.740 -0.000 0.000 0.295 188 N C -1.175 174.086 175.510 -0.415 0.000 1.076 188 N CA -0.215 52.789 53.050 -0.076 0.000 0.919 188 N CB 1.575 40.030 38.487 -0.053 0.000 1.176 188 N HN 0.247 nan 8.380 nan 0.000 0.487 189 F N 1.818 121.657 119.950 -0.184 0.000 2.477 189 F HA 0.394 4.921 4.527 -0.000 0.000 0.335 189 F C -0.175 175.465 175.800 -0.267 0.000 1.130 189 F CA -0.714 57.224 58.000 -0.104 0.000 0.948 189 F CB 0.831 39.827 39.000 -0.006 0.000 1.154 189 F HN 0.341 nan 8.300 nan 0.000 0.439 190 Y N 0.814 121.218 120.300 0.174 0.000 2.458 190 Y HA 0.196 4.746 4.550 -0.000 0.000 0.322 190 Y C 1.398 177.359 175.900 0.101 0.000 1.259 190 Y CA -0.925 57.241 58.100 0.110 0.000 1.302 190 Y CB 0.602 39.092 38.460 0.050 0.000 1.314 190 Y HN 0.583 nan 8.280 nan 0.000 0.509 191 D N -1.040 119.491 120.400 0.219 0.000 2.371 191 D HA -0.156 4.484 4.640 -0.000 0.000 0.221 191 D C 0.476 176.842 176.300 0.111 0.000 0.986 191 D CA 0.804 54.883 54.000 0.131 0.000 0.899 191 D CB -0.541 40.314 40.800 0.091 0.000 0.902 191 D HN 0.590 nan 8.370 nan 0.000 0.530 192 N N -0.406 118.371 118.700 0.127 0.000 2.235 192 N HA 0.136 4.876 4.740 -0.000 0.000 0.209 192 N C 1.425 176.986 175.510 0.085 0.000 1.122 192 N CA 0.388 53.485 53.050 0.079 0.000 0.845 192 N CB 0.214 38.728 38.487 0.045 0.000 1.004 192 N HN 0.272 nan 8.380 nan 0.000 0.499 193 G N -0.171 108.705 108.800 0.127 0.000 2.176 193 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.253 193 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.253 193 G C -0.251 174.737 174.900 0.146 0.000 0.979 193 G CA 0.153 45.332 45.100 0.132 0.000 0.641 193 G HN 0.501 nan 8.290 nan 0.000 0.530 194 E N -0.689 119.601 120.200 0.149 0.000 2.342 194 E HA 0.582 4.932 4.350 -0.000 0.000 0.257 194 E C -0.034 176.686 176.600 0.200 0.000 1.150 194 E CA 0.030 56.493 56.400 0.106 0.000 0.926 194 E CB 1.816 31.512 29.700 -0.007 0.000 1.074 194 E HN 0.521 nan 8.360 nan 0.000 0.449 195 C N 1.011 120.339 119.300 0.047 0.000 2.985 195 C HA 0.614 5.074 4.460 -0.000 0.000 0.314 195 C C -1.517 173.406 174.990 -0.112 0.000 1.215 195 C CA -0.491 58.468 59.018 -0.098 0.000 1.414 195 C CB 0.986 28.502 27.740 -0.373 0.000 1.842 195 C HN 0.846 nan 8.230 nan 0.000 0.477 196 K N 4.114 124.480 120.400 -0.057 0.000 2.498 196 K HA 0.793 5.112 4.320 -0.000 0.000 0.254 196 K C -1.632 174.857 176.600 -0.184 0.000 0.933 196 K CA -0.515 55.669 56.287 -0.172 0.000 0.806 196 K CB 1.472 33.938 32.500 -0.057 0.000 1.301 196 K HN 0.765 nan 8.250 nan 0.000 0.432 197 I N 3.746 124.089 120.570 -0.378 0.000 2.474 197 I HA 0.484 4.653 4.170 -0.000 0.000 0.294 197 I C -1.083 174.881 176.117 -0.254 0.000 1.005 197 I CA -0.881 60.372 61.300 -0.079 0.000 1.113 197 I CB 1.225 39.309 38.000 0.139 0.000 1.289 197 I HN 0.440 nan 8.210 nan 0.000 0.436 198 F N 5.336 125.430 119.950 0.240 0.000 2.576 198 F HA 0.591 5.118 4.527 -0.000 0.000 0.313 198 F C -0.477 175.568 175.800 0.409 0.000 1.078 198 F CA -0.755 57.407 58.000 0.269 0.000 0.921 198 F CB 1.662 40.737 39.000 0.125 0.000 1.232 198 F HN 0.113 nan 8.300 nan 0.000 0.459 199 L N 4.695 126.326 121.223 0.680 0.000 2.417 199 L HA 0.400 4.740 4.340 -0.000 0.000 0.259 199 L C -2.610 174.558 176.870 0.496 0.000 1.023 199 L CA -1.699 53.456 54.840 0.526 0.000 0.901 199 L CB 1.489 43.856 42.059 0.514 0.000 1.227 199 L HN 0.269 nan 8.230 nan 0.000 0.454 200 P HA 0.171 nan 4.420 nan 0.000 0.281 200 P C 0.327 177.742 177.300 0.193 0.000 1.249 200 P CA -0.489 62.767 63.100 0.260 0.000 0.810 200 P CB 1.885 33.681 31.700 0.158 0.000 1.008 201 S N 0.487 116.331 115.700 0.241 0.000 2.501 201 S HA -0.009 4.461 4.470 -0.000 0.000 0.220 201 S C 0.834 175.532 174.600 0.162 0.000 0.997 201 S CA -0.256 58.055 58.200 0.184 0.000 0.919 201 S CB -0.752 62.624 63.200 0.293 0.000 0.778 201 S HN 0.580 nan 8.310 nan 0.000 0.523 202 N N 2.308 121.049 118.700 0.068 0.000 2.509 202 N HA 0.241 4.981 4.740 -0.000 0.000 0.287 202 N C -0.950 174.432 175.510 -0.214 0.000 1.121 202 N CA -0.558 52.459 53.050 -0.055 0.000 0.977 202 N CB 0.348 38.797 38.487 -0.063 0.000 1.167 202 N HN 0.016 nan 8.380 nan 0.000 0.476 203 N N 0.324 118.897 118.700 -0.213 0.000 2.381 203 N HA 0.175 4.915 4.740 -0.000 0.000 0.254 203 N C -0.324 175.016 175.510 -0.283 0.000 1.264 203 N CA -0.005 52.860 53.050 -0.309 0.000 0.942 203 N CB 0.265 38.704 38.487 -0.079 0.000 1.190 203 N HN 0.448 nan 8.380 nan 0.000 0.495 204 F N 0.252 120.210 119.950 0.013 0.000 2.659 204 F HA 0.144 4.671 4.527 -0.000 0.000 0.360 204 F C 1.103 177.060 175.800 0.263 0.000 1.218 204 F CA -0.427 57.674 58.000 0.167 0.000 1.317 204 F CB -0.932 38.139 39.000 0.118 0.000 1.697 204 F HN 0.167 nan 8.300 nan 0.000 0.637 205 T N -4.194 110.509 114.554 0.248 0.000 2.906 205 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 205 T C 0.955 175.345 174.700 -0.517 0.000 1.061 205 T CA -0.501 61.595 62.100 -0.007 0.000 1.000 205 T CB 1.851 70.729 68.868 0.016 0.000 1.103 205 T HN 0.023 nan 8.240 nan 0.000 0.486 206 S N 0.917 115.987 115.700 -1.050 0.000 2.368 206 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 206 S C 2.038 176.392 174.600 -0.409 0.000 1.030 206 S CA 1.121 58.620 58.200 -1.169 0.000 0.999 206 S CB -0.629 62.064 63.200 -0.846 0.000 0.844 206 S HN 0.668 nan 8.310 nan 0.000 0.459 207 M N 1.171 120.651 119.600 -0.200 0.000 2.080 207 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 207 M C 2.150 178.301 176.300 -0.248 0.000 1.068 207 M CA 1.591 56.871 55.300 -0.033 0.000 1.109 207 M CB -1.417 31.322 32.600 0.232 0.000 1.342 207 M HN 0.452 nan 8.290 nan 0.000 0.405 208 E N -0.533 119.446 120.200 -0.369 0.000 2.106 208 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 208 E C 1.917 178.276 176.600 -0.401 0.000 0.984 208 E CA 1.489 57.474 56.400 -0.692 0.000 0.806 208 E CB -0.029 29.331 29.700 -0.568 0.000 0.750 208 E HN 0.494 nan 8.360 nan 0.000 0.458 209 T N 1.134 115.566 114.554 -0.204 0.000 2.867 209 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 209 T C 1.419 176.105 174.700 -0.024 0.000 1.057 209 T CA 0.868 62.941 62.100 -0.044 0.000 1.136 209 T CB -0.011 68.930 68.868 0.122 0.000 0.874 209 T HN 0.120 nan 8.240 nan 0.000 0.466 210 N N 0.103 118.771 118.700 -0.054 0.000 2.250 210 N HA 0.265 5.005 4.740 -0.000 0.000 0.190 210 N C 1.459 176.939 175.510 -0.049 0.000 1.116 210 N CA 0.134 53.189 53.050 0.009 0.000 0.881 210 N CB 0.537 39.105 38.487 0.134 0.000 1.006 210 N HN 0.327 nan 8.380 nan 0.000 0.491 211 L N 0.891 122.060 121.223 -0.090 0.000 2.194 211 L HA 0.208 4.548 4.340 -0.000 0.000 0.197 211 L C -1.569 175.398 176.870 0.162 0.000 1.106 211 L CA 0.326 55.152 54.840 -0.024 0.000 0.785 211 L CB -1.540 40.530 42.059 0.019 0.000 0.960 211 L HN -0.112 nan 8.230 nan 0.000 0.465 212 P HA 0.082 nan 4.420 nan 0.000 0.274 212 P C -0.984 176.436 177.300 0.200 0.000 1.246 212 P CA -0.175 63.046 63.100 0.203 0.000 0.795 212 P CB 0.360 32.166 31.700 0.177 0.000 1.006 213 Q N 1.071 121.004 119.800 0.221 0.000 2.332 213 Q HA 0.184 4.524 4.340 -0.000 0.000 0.263 213 Q C -0.074 176.049 176.000 0.204 0.000 0.979 213 Q CA 0.087 56.001 55.803 0.184 0.000 0.885 213 Q CB 0.507 29.315 28.738 0.118 0.000 1.218 213 Q HN 0.387 nan 8.270 nan 0.000 0.405 214 Q N 0.946 120.844 119.800 0.162 0.000 2.451 214 Q HA 0.635 4.975 4.340 -0.000 0.000 0.281 214 Q C -0.645 175.452 176.000 0.161 0.000 1.099 214 Q CA -0.670 55.242 55.803 0.182 0.000 0.806 214 Q CB 2.387 31.201 28.738 0.126 0.000 1.419 214 Q HN 0.568 nan 8.270 nan 0.000 0.427 215 V N -2.646 117.411 119.914 0.238 0.000 3.126 215 V HA 0.867 4.987 4.120 -0.000 0.000 0.314 215 V C -0.967 175.278 176.094 0.251 0.000 1.138 215 V CA -0.842 61.593 62.300 0.225 0.000 1.034 215 V CB 2.175 34.220 31.823 0.369 0.000 1.075 215 V HN 0.927 nan 8.190 nan 0.000 0.442 216 C N 2.604 122.033 119.300 0.215 0.000 2.607 216 C HA 0.656 5.115 4.460 -0.000 0.000 0.350 216 C C -1.118 173.970 174.990 0.164 0.000 1.101 216 C CA -0.585 58.576 59.018 0.240 0.000 1.282 216 C CB 0.466 28.324 27.740 0.198 0.000 1.825 216 C HN 1.154 nan 8.230 nan 0.000 0.460 217 W N 6.605 127.871 121.300 -0.056 0.000 2.316 217 W HA 0.613 5.273 4.660 -0.000 0.000 0.311 217 W C -0.544 175.913 176.519 -0.104 0.000 1.217 217 W CA -0.076 57.058 57.345 -0.351 0.000 1.199 217 W CB 0.778 30.015 29.460 -0.371 0.000 1.202 217 W HN 0.822 nan 8.180 nan 0.000 0.528 218 C N 6.128 124.869 119.300 -0.932 0.000 2.345 218 C HA 0.547 5.007 4.460 -0.000 0.000 0.323 218 C C 0.748 174.793 174.990 -1.575 0.000 1.276 218 C CA -0.817 57.588 59.018 -1.021 0.000 1.543 218 C CB -0.028 27.392 27.740 -0.535 0.000 2.211 218 C HN 0.701 nan 8.230 nan 0.000 0.493 219 S N 3.618 118.377 115.700 -1.568 0.000 2.624 219 S HA 0.557 5.027 4.470 -0.000 0.000 0.263 219 S C -2.708 171.459 174.600 -0.722 0.000 1.287 219 S CA -0.622 56.852 58.200 -1.210 0.000 0.990 219 S CB 0.171 62.945 63.200 -0.709 0.000 0.950 219 S HN 0.543 nan 8.310 nan 0.000 0.561 220 P HA 0.295 nan 4.420 nan 0.000 0.276 220 P C -0.634 176.458 177.300 -0.347 0.000 1.252 220 P CA -0.769 62.125 63.100 -0.343 0.000 0.802 220 P CB 0.271 31.829 31.700 -0.237 0.000 1.035 221 L N 1.572 122.627 121.223 -0.280 0.000 2.453 221 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 221 L C -0.601 176.123 176.870 -0.242 0.000 1.182 221 L CA 0.695 55.377 54.840 -0.262 0.000 0.858 221 L CB -0.716 41.208 42.059 -0.225 0.000 1.120 221 L HN 0.187 nan 8.230 nan 0.000 0.474 222 L N 4.249 125.322 121.223 -0.250 0.000 2.279 222 L HA 0.683 5.023 4.340 -0.000 0.000 0.262 222 L C -0.344 176.438 176.870 -0.147 0.000 1.019 222 L CA -1.145 53.546 54.840 -0.248 0.000 0.823 222 L CB 1.680 43.489 42.059 -0.416 0.000 1.358 222 L HN 0.441 nan 8.230 nan 0.000 0.432 223 K N 1.339 121.681 120.400 -0.097 0.000 2.464 223 K HA 0.516 4.836 4.320 -0.000 0.000 0.253 223 K C -1.093 175.526 176.600 0.031 0.000 0.933 223 K CA -0.613 55.662 56.287 -0.020 0.000 0.801 223 K CB 2.217 34.706 32.500 -0.018 0.000 1.271 223 K HN 0.472 nan 8.250 nan 0.000 0.430 224 I N 2.198 122.816 120.570 0.080 0.000 2.648 224 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 224 I C 0.871 177.036 176.117 0.080 0.000 1.153 224 I CA 0.853 62.221 61.300 0.113 0.000 1.426 224 I CB 0.832 38.914 38.000 0.137 0.000 1.381 224 I HN 0.769 nan 8.210 nan 0.000 0.571 225 G N 5.192 114.043 108.800 0.085 0.000 2.325 225 G HA2 0.132 4.092 3.960 -0.000 0.000 0.297 225 G HA3 0.132 4.092 3.960 -0.000 0.000 0.297 225 G C -1.398 173.544 174.900 0.069 0.000 1.448 225 G CA -1.019 44.120 45.100 0.065 0.000 0.838 225 G HN 0.447 nan 8.290 nan 0.000 0.579 226 K N 0.255 120.687 120.400 0.055 0.000 2.527 226 K HA 0.065 4.385 4.320 -0.000 0.000 0.278 226 K C 0.388 177.024 176.600 0.061 0.000 0.981 226 K CA 0.409 56.728 56.287 0.053 0.000 1.009 226 K CB 0.799 33.323 32.500 0.040 0.000 0.895 226 K HN 0.553 nan 8.250 nan 0.000 0.493 227 E N 0.935 121.173 120.200 0.064 0.000 2.289 227 E HA 0.092 4.442 4.350 -0.000 0.000 0.278 227 E C 0.402 177.035 176.600 0.056 0.000 1.032 227 E CA -0.377 56.065 56.400 0.071 0.000 0.854 227 E CB 0.917 30.658 29.700 0.068 0.000 1.046 227 E HN 0.679 nan 8.360 nan 0.000 0.409 228 G N 4.242 113.077 108.800 0.059 0.000 3.311 228 G HA2 0.160 4.120 3.960 -0.000 0.000 0.169 228 G HA3 0.160 4.120 3.960 -0.000 0.000 0.169 228 G C 0.055 174.982 174.900 0.046 0.000 1.852 228 G CA -0.530 44.598 45.100 0.047 0.000 1.010 228 G HN 0.476 nan 8.290 nan 0.000 0.530 229 L N 1.528 122.778 121.223 0.045 0.000 2.453 229 L HA 0.264 4.604 4.340 -0.000 0.000 0.261 229 L C -1.912 174.988 176.870 0.050 0.000 1.179 229 L CA -1.400 53.465 54.840 0.042 0.000 0.813 229 L CB 0.563 42.646 42.059 0.039 0.000 1.110 229 L HN 0.203 nan 8.230 nan 0.000 0.466 230 P HA 0.073 nan 4.420 nan 0.000 0.267 230 P C -1.097 176.237 177.300 0.056 0.000 1.200 230 P CA -0.097 63.028 63.100 0.042 0.000 0.772 230 P CB 0.659 32.379 31.700 0.032 0.000 0.855 231 V N 5.855 125.805 119.914 0.061 0.000 2.407 231 V HA 0.182 4.302 4.120 -0.000 0.000 0.291 231 V C -1.563 174.585 176.094 0.090 0.000 1.018 231 V CA -1.451 60.907 62.300 0.097 0.000 0.842 231 V CB 1.675 33.591 31.823 0.155 0.000 0.996 231 V HN 0.476 nan 8.190 nan 0.000 0.426 232 P HA -0.192 nan 4.420 nan 0.000 0.215 232 P C 1.643 179.029 177.300 0.143 0.000 1.157 232 P CA 1.350 64.514 63.100 0.106 0.000 0.874 232 P CB 0.108 31.870 31.700 0.103 0.000 0.790 233 F N 0.989 120.978 119.950 0.064 0.000 2.091 233 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 233 F C 2.281 178.024 175.800 -0.096 0.000 1.103 233 F CA 1.790 59.845 58.000 0.091 0.000 1.228 233 F CB -0.489 38.620 39.000 0.181 0.000 0.984 233 F HN -0.231 nan 8.300 nan 0.000 0.477 234 K N 0.090 120.515 120.400 0.043 0.000 2.057 234 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 234 K C 2.509 178.924 176.600 -0.307 0.000 1.050 234 K CA 1.361 57.327 56.287 -0.535 0.000 0.935 234 K CB -0.316 31.707 32.500 -0.794 0.000 0.715 234 K HN 0.213 nan 8.250 nan 0.000 0.439 235 R N 0.224 120.648 120.500 -0.126 0.000 2.091 235 R HA -0.104 4.235 4.340 -0.000 0.000 0.238 235 R C 2.080 178.368 176.300 -0.019 0.000 1.136 235 R CA 2.025 58.092 56.100 -0.056 0.000 0.959 235 R CB -0.188 30.113 30.300 0.003 0.000 0.856 235 R HN 0.136 nan 8.270 nan 0.000 0.437 236 S N 1.068 116.780 115.700 0.020 0.000 2.368 236 S HA -0.126 4.343 4.470 -0.000 0.000 0.224 236 S C 1.711 176.337 174.600 0.044 0.000 1.029 236 S CA 0.992 59.293 58.200 0.168 0.000 0.988 236 S CB -0.287 63.082 63.200 0.282 0.000 0.838 236 S HN 0.294 nan 8.310 nan 0.000 0.462 237 L N 2.092 123.128 121.223 -0.312 0.000 2.079 237 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 237 L C 1.830 178.551 176.870 -0.249 0.000 1.081 237 L CA 1.589 56.044 54.840 -0.640 0.000 0.752 237 L CB -0.593 40.988 42.059 -0.797 0.000 0.896 237 L HN 0.291 nan 8.230 nan 0.000 0.433 238 I N -0.646 119.818 120.570 -0.176 0.000 2.315 238 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 238 I C 2.313 178.403 176.117 -0.046 0.000 1.117 238 I CA 1.201 62.447 61.300 -0.090 0.000 1.404 238 I CB -0.347 37.605 38.000 -0.080 0.000 1.071 238 I HN 0.360 nan 8.210 nan 0.000 0.419 239 E N 0.194 120.380 120.200 -0.023 0.000 2.077 239 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 239 E C 2.076 178.625 176.600 -0.085 0.000 0.989 239 E CA 1.451 57.861 56.400 0.017 0.000 0.800 239 E CB -0.320 29.472 29.700 0.152 0.000 0.746 239 E HN 0.483 nan 8.360 nan 0.000 0.452 240 Y N 1.777 121.827 120.300 -0.417 0.000 2.097 240 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 240 Y C 1.966 177.843 175.900 -0.039 0.000 1.152 240 Y CA 1.500 59.274 58.100 -0.543 0.000 1.136 240 Y CB -0.306 37.785 38.460 -0.614 0.000 0.975 240 Y HN -0.070 nan 8.280 nan 0.000 0.498 241 L N 0.204 121.385 121.223 -0.071 0.000 2.046 241 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 241 L C 2.114 178.976 176.870 -0.012 0.000 1.077 241 L CA 1.964 56.786 54.840 -0.030 0.000 0.747 241 L CB -0.749 41.315 42.059 0.009 0.000 0.896 241 L HN 0.335 nan 8.230 nan 0.000 0.432 242 N N -0.418 118.252 118.700 -0.051 0.000 2.223 242 N HA -0.177 4.562 4.740 -0.000 0.000 0.185 242 N C 1.854 177.226 175.510 -0.230 0.000 1.016 242 N CA 1.243 54.250 53.050 -0.073 0.000 0.863 242 N CB -0.066 38.402 38.487 -0.033 0.000 0.983 242 N HN 0.330 nan 8.380 nan 0.000 0.429 243 S N -0.286 115.269 115.700 -0.242 0.000 2.595 243 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 243 S C 1.310 175.625 174.600 -0.475 0.000 0.974 243 S CA 0.490 58.430 58.200 -0.433 0.000 0.942 243 S CB -0.409 62.693 63.200 -0.164 0.000 0.766 243 S HN 0.339 nan 8.310 nan 0.000 0.536 244 Y N 1.228 121.326 120.300 -0.335 0.000 2.475 244 Y HA 0.119 4.669 4.550 -0.000 0.000 0.289 244 Y C 0.935 176.805 175.900 -0.050 0.000 1.121 244 Y CA 0.744 58.793 58.100 -0.085 0.000 1.257 244 Y CB -0.257 38.146 38.460 -0.095 0.000 1.026 244 Y HN 0.405 nan 8.280 nan 0.000 0.555 245 H N -0.880 118.285 119.070 0.159 0.000 2.770 245 H HA -0.158 4.398 4.556 -0.000 0.000 0.309 245 H C -0.734 174.628 175.328 0.057 0.000 1.206 245 H CA 0.723 56.804 56.048 0.055 0.000 1.147 245 H CB -2.098 27.667 29.762 0.005 0.000 1.422 245 H HN 0.266 nan 8.280 nan 0.000 0.420 246 L N 0.466 121.765 121.223 0.127 0.000 2.362 246 L HA 0.225 4.565 4.340 -0.000 0.000 0.275 246 L C 1.667 178.550 176.870 0.022 0.000 0.998 246 L CA -0.480 54.402 54.840 0.070 0.000 0.820 246 L CB 2.158 44.249 42.059 0.053 0.000 1.270 246 L HN 0.017 nan 8.230 nan 0.000 0.415 247 K N 1.402 121.809 120.400 0.012 0.000 2.063 247 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 247 K C 0.906 177.492 176.600 -0.024 0.000 1.048 247 K CA 1.834 58.118 56.287 -0.005 0.000 0.928 247 K CB 0.258 32.754 32.500 -0.007 0.000 0.713 247 K HN 0.652 nan 8.250 nan 0.000 0.442 248 D N 0.841 121.219 120.400 -0.037 0.000 2.149 248 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 248 D C 1.903 178.159 176.300 -0.074 0.000 0.990 248 D CA 0.943 54.907 54.000 -0.060 0.000 0.839 248 D CB -0.034 40.721 40.800 -0.076 0.000 0.948 248 D HN 0.222 nan 8.370 nan 0.000 0.460 249 I N 1.328 121.848 120.570 -0.084 0.000 2.163 249 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 249 I C 1.748 177.834 176.117 -0.051 0.000 1.081 249 I CA 1.140 62.377 61.300 -0.105 0.000 1.353 249 I CB -0.957 36.943 38.000 -0.165 0.000 1.054 249 I HN -0.020 nan 8.210 nan 0.000 0.407 250 D N 1.046 121.427 120.400 -0.032 0.000 2.116 250 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 250 D C 2.090 178.382 176.300 -0.014 0.000 0.998 250 D CA 1.549 55.540 54.000 -0.014 0.000 0.836 250 D CB -0.147 40.651 40.800 -0.005 0.000 0.951 250 D HN 0.523 nan 8.370 nan 0.000 0.449 251 E N -0.222 119.964 120.200 -0.023 0.000 2.102 251 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 251 E C 2.349 178.927 176.600 -0.037 0.000 0.971 251 E CA 0.130 56.514 56.400 -0.027 0.000 0.821 251 E CB 0.134 29.817 29.700 -0.029 0.000 0.777 251 E HN 0.219 nan 8.360 nan 0.000 0.460 252 L N 0.450 121.645 121.223 -0.047 0.000 2.341 252 L HA 0.063 4.403 4.340 -0.000 0.000 0.214 252 L C 2.032 178.877 176.870 -0.041 0.000 1.115 252 L CA 0.623 55.428 54.840 -0.059 0.000 0.820 252 L CB 0.022 42.036 42.059 -0.075 0.000 0.944 252 L HN 0.124 nan 8.230 nan 0.000 0.452 253 I N -1.744 118.819 120.570 -0.011 0.000 3.393 253 I HA -0.057 4.113 4.170 -0.000 0.000 0.250 253 I C 2.287 178.458 176.117 0.089 0.000 1.122 253 I CA 0.446 61.781 61.300 0.059 0.000 1.484 253 I CB -0.300 37.752 38.000 0.087 0.000 1.468 253 I HN -0.054 nan 8.210 nan 0.000 0.461 254 T N 1.612 116.201 114.554 0.059 0.000 2.699 254 T HA -0.192 4.157 4.350 -0.000 0.000 0.268 254 T C 1.822 176.556 174.700 0.057 0.000 1.036 254 T CA 1.499 63.633 62.100 0.058 0.000 1.147 254 T CB -0.266 68.616 68.868 0.024 0.000 0.862 254 T HN 0.217 nan 8.240 nan 0.000 0.446 255 K N 0.930 121.348 120.400 0.030 0.000 2.103 255 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 255 K C 2.730 179.352 176.600 0.036 0.000 1.048 255 K CA 1.390 57.691 56.287 0.023 0.000 0.930 255 K CB -0.154 32.344 32.500 -0.002 0.000 0.716 255 K HN 0.217 nan 8.250 nan 0.000 0.444 256 S N 0.598 116.313 115.700 0.026 0.000 2.387 256 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 256 S C 2.082 176.822 174.600 0.234 0.000 1.026 256 S CA 0.803 59.003 58.200 0.000 0.000 0.972 256 S CB -0.043 63.021 63.200 -0.227 0.000 0.814 256 S HN 0.030 nan 8.310 nan 0.000 0.477 257 V N 2.280 122.372 119.914 0.297 0.000 2.427 257 V HA -0.115 4.004 4.120 -0.000 0.000 0.248 257 V C 2.480 178.751 176.094 0.295 0.000 1.051 257 V CA 1.387 63.917 62.300 0.383 0.000 1.048 257 V CB -0.541 31.449 31.823 0.279 0.000 0.666 257 V HN 0.401 nan 8.190 nan 0.000 0.456 258 E N 0.292 120.591 120.200 0.165 0.000 2.160 258 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 258 E C 2.094 178.782 176.600 0.146 0.000 0.991 258 E CA 1.211 57.679 56.400 0.113 0.000 0.810 258 E CB -0.157 29.581 29.700 0.063 0.000 0.742 258 E HN 0.726 nan 8.360 nan 0.000 0.466 259 E N 0.359 120.658 120.200 0.165 0.000 2.418 259 E HA -0.013 4.337 4.350 -0.000 0.000 0.197 259 E C 0.362 177.082 176.600 0.199 0.000 1.026 259 E CA 0.012 56.504 56.400 0.153 0.000 0.862 259 E CB 0.406 30.179 29.700 0.122 0.000 0.799 259 E HN -0.047 nan 8.360 nan 0.000 0.518 260 V N 2.396 122.484 119.914 0.290 0.000 2.607 260 V HA 0.048 4.168 4.120 -0.000 0.000 0.289 260 V C 0.315 176.603 176.094 0.324 0.000 1.053 260 V CA -0.775 61.692 62.300 0.279 0.000 0.996 260 V CB 1.358 33.348 31.823 0.279 0.000 0.995 260 V HN 0.162 nan 8.190 nan 0.000 0.476 261 N N 2.709 121.516 118.700 0.177 0.000 2.414 261 N HA 0.234 4.974 4.740 -0.000 0.000 0.256 261 N C -0.265 175.330 175.510 0.142 0.000 1.029 261 N CA -0.241 52.921 53.050 0.185 0.000 0.948 261 N CB 0.889 39.429 38.487 0.089 0.000 1.102 261 N HN 0.516 nan 8.380 nan 0.000 0.496 262 F N 2.381 122.339 119.950 0.013 0.000 2.692 262 F HA 0.264 4.790 4.527 -0.000 0.000 0.303 262 F C 2.010 177.797 175.800 -0.022 0.000 1.114 262 F CA -0.278 57.715 58.000 -0.012 0.000 1.361 262 F CB -0.413 38.601 39.000 0.024 0.000 1.063 262 F HN 0.645 nan 8.300 nan 0.000 0.550 263 A N 1.021 123.909 122.820 0.113 0.000 1.927 263 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 263 A C -0.098 177.498 177.584 0.020 0.000 1.185 263 A CA 1.803 53.878 52.037 0.064 0.000 0.639 263 A CB -1.838 17.187 19.000 0.040 0.000 0.820 263 A HN 0.229 nan 8.150 nan 0.000 0.451 264 P HA -0.042 nan 4.420 nan 0.000 0.228 264 P C 0.669 177.929 177.300 -0.066 0.000 1.151 264 P CA 0.791 63.852 63.100 -0.066 0.000 0.770 264 P CB -0.008 31.617 31.700 -0.124 0.000 0.786 265 L N -1.200 119.988 121.223 -0.059 0.000 2.818 265 L HA 0.125 4.465 4.340 -0.000 0.000 0.243 265 L C 1.777 178.677 176.870 0.049 0.000 1.185 265 L CA 0.107 54.904 54.840 -0.072 0.000 0.988 265 L CB -0.379 41.517 42.059 -0.272 0.000 1.292 265 L HN 0.009 nan 8.230 nan 0.000 0.519 266 S N -1.103 114.637 115.700 0.066 0.000 2.440 266 S HA -0.200 4.269 4.470 -0.000 0.000 0.238 266 S C 1.450 176.103 174.600 0.088 0.000 1.010 266 S CA 1.166 59.420 58.200 0.090 0.000 0.972 266 S CB -0.103 63.138 63.200 0.069 0.000 0.774 266 S HN 0.556 nan 8.310 nan 0.000 0.501 267 E N 0.435 120.678 120.200 0.072 0.000 2.318 267 E HA 0.258 4.608 4.350 -0.000 0.000 0.193 267 E C 0.328 176.968 176.600 0.065 0.000 0.998 267 E CA 0.098 56.538 56.400 0.068 0.000 0.859 267 E CB 0.030 29.770 29.700 0.066 0.000 0.812 267 E HN 0.543 nan 8.360 nan 0.000 0.492 268 L N 1.021 122.294 121.223 0.084 0.000 2.400 268 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 268 L C 0.407 177.448 176.870 0.285 0.000 1.061 268 L CA -0.733 54.171 54.840 0.107 0.000 0.799 268 L CB 0.789 42.880 42.059 0.055 0.000 1.240 268 L HN -0.073 nan 8.230 nan 0.000 0.461 269 E N 0.511 120.853 120.200 0.238 0.000 2.256 269 E HA 0.335 4.684 4.350 -0.000 0.000 0.267 269 E C -1.579 175.026 176.600 0.008 0.000 0.892 269 E CA -0.573 55.923 56.400 0.161 0.000 0.775 269 E CB 2.956 32.710 29.700 0.089 0.000 1.207 269 E HN 0.268 nan 8.360 nan 0.000 0.420 270 F N 2.425 122.129 119.950 -0.410 0.000 2.361 270 F HA 0.299 4.825 4.527 -0.000 0.000 0.364 270 F C -0.893 174.759 175.800 -0.247 0.000 1.117 270 F CA -0.667 56.944 58.000 -0.649 0.000 1.071 270 F CB 0.697 39.039 39.000 -1.097 0.000 1.188 270 F HN 0.065 nan 8.300 nan 0.000 0.464 271 V N 8.044 127.584 119.914 -0.624 0.000 2.398 271 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 271 V C -0.734 174.934 176.094 -0.710 0.000 1.026 271 V CA -0.557 61.436 62.300 -0.511 0.000 0.868 271 V CB 0.904 32.511 31.823 -0.361 0.000 0.982 271 V HN 0.713 nan 8.190 nan 0.000 0.443 272 Y N 1.938 121.897 120.300 -0.568 0.000 2.677 272 Y HA 0.871 5.421 4.550 -0.000 0.000 0.334 272 Y C -0.484 175.224 175.900 -0.319 0.000 1.154 272 Y CA -1.244 56.524 58.100 -0.553 0.000 1.070 272 Y CB 1.664 39.803 38.460 -0.536 0.000 1.294 272 Y HN 0.344 nan 8.280 nan 0.000 0.475 273 S N 0.387 116.062 115.700 -0.041 0.000 2.536 273 S HA 0.734 5.204 4.470 -0.000 0.000 0.287 273 S C -1.224 173.451 174.600 0.126 0.000 1.101 273 S CA -0.656 57.503 58.200 -0.068 0.000 0.950 273 S CB 1.841 64.883 63.200 -0.265 0.000 1.056 273 S HN 0.868 nan 8.310 nan 0.000 0.481 274 T N 2.251 116.812 114.554 0.012 0.000 2.982 274 T HA 0.498 4.848 4.350 -0.000 0.000 0.321 274 T C -2.509 172.024 174.700 -0.278 0.000 1.229 274 T CA -1.650 60.311 62.100 -0.232 0.000 1.044 274 T CB 1.746 70.585 68.868 -0.048 0.000 1.184 274 T HN 0.296 nan 8.240 nan 0.000 0.477 275 P HA 0.114 nan 4.420 nan 0.000 0.245 275 P C 0.552 177.804 177.300 -0.079 0.000 1.212 275 P CA 0.008 62.965 63.100 -0.239 0.000 0.774 275 P CB 0.068 31.608 31.700 -0.267 0.000 0.999 276 S N 0.801 116.478 115.700 -0.039 0.000 2.544 276 S HA 0.025 4.495 4.470 -0.000 0.000 0.290 276 S C 1.194 175.909 174.600 0.193 0.000 1.276 276 S CA -0.149 58.167 58.200 0.193 0.000 1.075 276 S CB 0.171 63.536 63.200 0.275 0.000 0.849 276 S HN 0.037 nan 8.310 nan 0.000 0.494 277 K N 3.689 124.212 120.400 0.206 0.000 2.432 277 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 277 K C 0.466 176.986 176.600 -0.134 0.000 1.038 277 K CA 0.969 57.239 56.287 -0.027 0.000 0.986 277 K CB -0.026 32.360 32.500 -0.189 0.000 0.782 277 K HN 0.658 nan 8.250 nan 0.000 0.485 278 F N 0.485 120.501 119.950 0.110 0.000 2.746 278 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 278 F C 0.735 176.610 175.800 0.125 0.000 1.113 278 F CA -0.254 57.814 58.000 0.114 0.000 1.367 278 F CB 0.264 39.348 39.000 0.140 0.000 1.111 278 F HN -0.104 nan 8.300 nan 0.000 0.590 279 Q N 1.267 121.246 119.800 0.298 0.000 2.325 279 Q HA 0.350 4.690 4.340 -0.000 0.000 0.270 279 Q C -0.251 175.849 176.000 0.167 0.000 1.020 279 Q CA -0.784 55.159 55.803 0.233 0.000 0.785 279 Q CB 1.436 30.328 28.738 0.257 0.000 1.259 279 Q HN 0.154 nan 8.270 nan 0.000 0.452 280 S N 2.538 118.312 115.700 0.123 0.000 2.564 280 S HA 0.778 5.248 4.470 -0.000 0.000 0.278 280 S C 0.045 174.658 174.600 0.021 0.000 1.333 280 S CA 0.208 58.447 58.200 0.064 0.000 1.048 280 S CB 0.815 64.044 63.200 0.047 0.000 0.900 280 S HN 0.920 nan 8.310 nan 0.000 0.505 281 S N 1.750 117.433 115.700 -0.029 0.000 2.815 281 S HA 0.860 5.330 4.470 -0.000 0.000 0.296 281 S C 0.534 175.086 174.600 -0.079 0.000 1.224 281 S CA -0.328 57.772 58.200 -0.168 0.000 0.938 281 S CB 0.113 63.220 63.200 -0.156 0.000 1.285 281 S HN 2.372 nan 8.310 nan 0.000 0.549 282 G N 0.860 109.582 108.800 -0.130 0.000 2.575 282 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.267 282 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.267 282 G C 0.602 175.691 174.900 0.314 0.000 1.264 282 G CA 0.598 45.713 45.100 0.026 0.000 0.935 282 G HN 1.698 nan 8.290 nan 0.000 0.568 283 L N -0.351 121.173 121.223 0.502 0.000 1.990 283 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 283 L C 2.770 179.828 176.870 0.313 0.000 1.072 283 L CA 3.186 58.288 54.840 0.436 0.000 0.755 283 L CB -0.982 41.206 42.059 0.215 0.000 0.889 283 L HN 0.909 nan 8.230 nan 0.000 0.432 284 L N -0.796 120.541 121.223 0.189 0.000 1.997 284 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 284 L C 2.758 179.740 176.870 0.187 0.000 1.074 284 L CA 2.358 57.290 54.840 0.154 0.000 0.763 284 L CB -1.224 40.885 42.059 0.083 0.000 0.890 284 L HN 0.531 nan 8.230 nan 0.000 0.434 285 S N -1.660 114.117 115.700 0.128 0.000 2.368 285 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 285 S C 2.028 176.696 174.600 0.112 0.000 1.030 285 S CA 1.247 59.487 58.200 0.068 0.000 0.999 285 S CB -0.662 62.509 63.200 -0.048 0.000 0.844 285 S HN 0.506 nan 8.310 nan 0.000 0.459 286 F N 1.357 121.324 119.950 0.027 0.000 2.134 286 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 286 F C 1.941 177.730 175.800 -0.017 0.000 1.097 286 F CA 1.427 59.427 58.000 -0.001 0.000 1.264 286 F CB -1.094 37.990 39.000 0.140 0.000 1.001 286 F HN 0.439 nan 8.300 nan 0.000 0.479 287 Y N 1.105 121.395 120.300 -0.016 0.000 2.114 287 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 287 Y C 2.239 178.039 175.900 -0.166 0.000 1.143 287 Y CA 2.426 60.479 58.100 -0.078 0.000 1.135 287 Y CB -0.990 37.523 38.460 0.088 0.000 0.980 287 Y HN 0.152 nan 8.280 nan 0.000 0.499 288 N N 0.113 118.716 118.700 -0.162 0.000 2.104 288 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 288 N C 1.880 177.207 175.510 -0.306 0.000 1.024 288 N CA 1.420 54.321 53.050 -0.250 0.000 0.853 288 N CB -0.251 38.205 38.487 -0.052 0.000 1.008 288 N HN 0.342 nan 8.380 nan 0.000 0.424 289 K N 1.373 121.608 120.400 -0.274 0.000 2.057 289 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 289 K C 1.903 178.255 176.600 -0.412 0.000 1.049 289 K CA 0.885 57.002 56.287 -0.283 0.000 0.931 289 K CB -0.033 32.342 32.500 -0.208 0.000 0.714 289 K HN 0.132 nan 8.250 nan 0.000 0.440 290 L N 0.888 121.741 121.223 -0.617 0.000 2.131 290 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 290 L C 2.432 179.037 176.870 -0.441 0.000 1.092 290 L CA 0.919 55.374 54.840 -0.641 0.000 0.759 290 L CB -0.354 41.113 42.059 -0.986 0.000 0.903 290 L HN 0.252 nan 8.230 nan 0.000 0.435 291 E N 0.361 120.267 120.200 -0.490 0.000 2.028 291 E HA -0.242 4.107 4.350 -0.000 0.000 0.191 291 E C 2.072 178.520 176.600 -0.254 0.000 0.988 291 E CA 1.067 57.238 56.400 -0.382 0.000 0.799 291 E CB -0.122 29.286 29.700 -0.488 0.000 0.755 291 E HN 0.376 nan 8.360 nan 0.000 0.447 292 K N 0.483 120.733 120.400 -0.250 0.000 2.097 292 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 292 K C 1.210 177.695 176.600 -0.192 0.000 1.049 292 K CA 0.499 56.676 56.287 -0.183 0.000 0.933 292 K CB 0.012 32.416 32.500 -0.160 0.000 0.717 292 K HN -0.038 nan 8.250 nan 0.000 0.442 303 A N 2.754 125.542 122.820 -0.052 0.000 2.488 303 A HA 0.593 4.912 4.320 -0.000 0.000 0.249 303 A C 0.255 177.731 177.584 -0.179 0.000 1.083 303 A CA -0.393 51.560 52.037 -0.141 0.000 0.768 303 A CB 0.101 18.991 19.000 -0.182 0.000 1.017 303 A HN 0.650 nan 8.150 nan 0.000 0.496 304 K N 3.571 123.870 120.400 -0.167 0.000 2.334 304 K HA 0.270 4.590 4.320 -0.000 0.000 0.265 304 K C -0.770 175.793 176.600 -0.062 0.000 1.039 304 K CA -0.162 56.130 56.287 0.008 0.000 0.920 304 K CB 0.691 33.300 32.500 0.183 0.000 1.160 304 K HN 0.737 nan 8.250 nan 0.000 0.451 305 H N 2.791 121.890 119.070 0.047 0.000 2.517 305 H HA 0.232 4.788 4.556 -0.000 0.000 0.317 305 H C -0.687 174.699 175.328 0.097 0.000 1.080 305 H CA -0.289 55.841 56.048 0.137 0.000 1.301 305 H CB 0.804 30.483 29.762 -0.139 0.000 1.425 305 H HN 0.404 nan 8.280 nan 0.000 0.471 306 Y N 2.898 123.475 120.300 0.461 0.000 2.363 306 Y HA 0.225 4.775 4.550 -0.000 0.000 0.325 306 Y C -0.192 176.109 175.900 0.668 0.000 0.984 306 Y CA -0.452 57.897 58.100 0.415 0.000 1.248 306 Y CB 1.524 40.023 38.460 0.065 0.000 1.116 306 Y HN 0.441 nan 8.280 nan 0.000 0.470 307 L N 3.903 125.461 121.223 0.559 0.000 2.334 307 L HA 0.832 5.172 4.340 -0.000 0.000 0.276 307 L C -1.130 175.786 176.870 0.077 0.000 1.014 307 L CA -0.563 54.415 54.840 0.230 0.000 0.815 307 L CB 1.259 42.984 42.059 -0.557 0.000 1.268 307 L HN 0.801 nan 8.230 nan 0.000 0.428 308 C N 4.874 124.021 119.300 -0.254 0.000 2.482 308 C HA 0.486 4.946 4.460 -0.000 0.000 0.317 308 C C -0.901 173.789 174.990 -0.500 0.000 1.197 308 C CA -0.428 58.165 59.018 -0.707 0.000 1.432 308 C CB 1.547 28.400 27.740 -1.479 0.000 2.062 308 C HN 0.886 nan 8.230 nan 0.000 0.471 309 Q N 4.200 123.745 119.800 -0.425 0.000 2.341 309 Q HA 0.556 4.896 4.340 -0.000 0.000 0.268 309 Q C -1.020 174.921 176.000 -0.098 0.000 1.013 309 Q CA 0.265 55.943 55.803 -0.208 0.000 0.798 309 Q CB 1.973 30.630 28.738 -0.136 0.000 1.253 309 Q HN 0.910 nan 8.270 nan 0.000 0.457 310 T N 0.869 115.440 114.554 0.029 0.000 2.900 310 T HA 0.370 4.719 4.350 -0.000 0.000 0.303 310 T C 0.628 175.522 174.700 0.322 0.000 1.142 310 T CA 0.052 62.214 62.100 0.104 0.000 1.007 310 T CB 1.292 70.178 68.868 0.030 0.000 1.156 310 T HN 0.558 nan 8.240 nan 0.000 0.490 311 S N 1.377 117.222 115.700 0.243 0.000 2.503 311 S HA 0.313 4.783 4.470 -0.000 0.000 0.217 311 S C 0.602 175.487 174.600 0.476 0.000 0.999 311 S CA -0.257 58.102 58.200 0.265 0.000 0.914 311 S CB 0.208 63.296 63.200 -0.186 0.000 0.782 311 S HN 0.467 nan 8.310 nan 0.000 0.520 312 S N 0.788 116.718 115.700 0.385 0.000 2.536 312 S HA 0.653 5.123 4.470 -0.000 0.000 0.287 312 S C -0.960 173.764 174.600 0.206 0.000 1.101 312 S CA -0.720 57.709 58.200 0.381 0.000 0.950 312 S CB 1.505 64.868 63.200 0.271 0.000 1.056 312 S HN 0.321 nan 8.310 nan 0.000 0.481 313 I N 2.499 123.124 120.570 0.091 0.000 2.411 313 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 313 I C 0.924 177.077 176.117 0.060 0.000 1.012 313 I CA -0.598 60.636 61.300 -0.110 0.000 1.119 313 I CB 1.405 38.963 38.000 -0.737 0.000 1.261 313 I HN 0.737 nan 8.210 nan 0.000 0.448 314 G N 3.938 112.798 108.800 0.100 0.000 2.664 314 G HA2 0.310 4.270 3.960 -0.000 0.000 0.242 314 G HA3 0.310 4.270 3.960 -0.000 0.000 0.242 314 G C 0.458 175.464 174.900 0.177 0.000 1.225 314 G CA -0.217 44.958 45.100 0.126 0.000 0.849 314 G HN 0.615 nan 8.290 nan 0.000 0.581 315 T N -1.407 113.189 114.554 0.070 0.000 2.698 315 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 315 T C 1.080 175.603 174.700 -0.295 0.000 1.007 315 T CA 0.103 62.129 62.100 -0.123 0.000 0.980 315 T CB 0.782 69.559 68.868 -0.151 0.000 1.036 315 T HN 0.713 nan 8.240 nan 0.000 0.526 316 S N -0.663 114.594 115.700 -0.737 0.000 2.563 316 S HA 0.064 4.533 4.470 -0.000 0.000 0.284 316 S C 1.282 175.765 174.600 -0.196 0.000 1.331 316 S CA -0.700 57.195 58.200 -0.509 0.000 1.047 316 S CB -0.556 62.320 63.200 -0.539 0.000 0.859 316 S HN 0.595 nan 8.310 nan 0.000 0.514 317 L N 3.040 124.201 121.223 -0.105 0.000 2.376 317 L HA 0.080 4.420 4.340 -0.000 0.000 0.219 317 L C 1.055 177.881 176.870 -0.075 0.000 1.133 317 L CA 0.388 55.187 54.840 -0.069 0.000 0.816 317 L CB -0.539 41.492 42.059 -0.046 0.000 0.933 317 L HN 0.738 nan 8.230 nan 0.000 0.449 318 S N -1.724 113.920 115.700 -0.092 0.000 2.569 318 S HA 0.484 4.954 4.470 -0.000 0.000 0.280 318 S C 0.276 174.826 174.600 -0.083 0.000 1.111 318 S CA -0.991 57.165 58.200 -0.073 0.000 0.887 318 S CB 2.142 65.309 63.200 -0.055 0.000 1.095 318 S HN 0.002 nan 8.310 nan 0.000 0.476 319 R N 1.213 121.675 120.500 -0.065 0.000 2.161 319 R HA 0.382 4.722 4.340 -0.000 0.000 0.213 319 R C 2.063 178.337 176.300 -0.044 0.000 1.055 319 R CA 1.163 57.227 56.100 -0.061 0.000 0.996 319 R CB -0.882 29.387 30.300 -0.050 0.000 0.901 319 R HN 0.711 nan 8.270 nan 0.000 0.456 320 A N 0.951 123.751 122.820 -0.034 0.000 1.878 320 A HA 0.143 4.463 4.320 -0.000 0.000 0.213 320 A C 0.818 178.394 177.584 -0.014 0.000 1.192 320 A CA 0.637 52.661 52.037 -0.021 0.000 0.619 320 A CB 0.063 19.053 19.000 -0.016 0.000 0.837 320 A HN 0.116 nan 8.150 nan 0.000 0.446 321 R N -0.185 120.304 120.500 -0.019 0.000 2.902 321 R HA 0.484 4.824 4.340 -0.000 0.000 0.258 321 R C -1.637 174.655 176.300 -0.014 0.000 1.071 321 R CA -0.818 55.278 56.100 -0.006 0.000 1.024 321 R CB 0.761 31.059 30.300 -0.003 0.000 1.184 321 R HN 0.055 nan 8.270 nan 0.000 0.492 322 D N 2.058 122.473 120.400 0.026 0.000 2.411 322 D HA 0.159 4.799 4.640 -0.000 0.000 0.225 322 D C -0.840 175.400 176.300 -0.099 0.000 1.156 322 D CA 0.147 54.208 54.000 0.101 0.000 0.874 322 D CB 0.882 41.809 40.800 0.212 0.000 1.034 322 D HN 0.330 nan 8.370 nan 0.000 0.502 323 E N 1.619 121.717 120.200 -0.170 0.000 2.244 323 E HA 0.187 4.537 4.350 -0.000 0.000 0.260 323 E C -0.561 175.929 176.600 -0.185 0.000 0.884 323 E CA -0.758 55.271 56.400 -0.619 0.000 0.777 323 E CB 2.171 31.656 29.700 -0.358 0.000 1.197 323 E HN 0.210 nan 8.360 nan 0.000 0.416 324 N N 3.687 122.277 118.700 -0.184 0.000 2.473 324 N HA 0.078 4.818 4.740 -0.000 0.000 0.291 324 N C 0.745 176.316 175.510 0.101 0.000 1.083 324 N CA -0.293 52.830 53.050 0.121 0.000 0.951 324 N CB 1.491 39.984 38.487 0.011 0.000 1.164 324 N HN 0.429 nan 8.380 nan 0.000 0.480 325 L N 5.261 126.552 121.223 0.114 0.000 2.043 325 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 325 L C 1.901 178.837 176.870 0.110 0.000 1.075 325 L CA 1.760 56.649 54.840 0.082 0.000 0.752 325 L CB -0.646 41.468 42.059 0.090 0.000 0.891 325 L HN 0.721 nan 8.230 nan 0.000 0.432 326 W N -0.236 121.009 121.300 -0.092 0.000 2.444 326 W HA -0.219 4.441 4.660 -0.000 0.000 0.308 326 W C 2.419 178.848 176.519 -0.150 0.000 1.183 326 W CA 1.840 59.120 57.345 -0.108 0.000 1.340 326 W CB -0.193 29.234 29.460 -0.055 0.000 1.138 326 W HN 0.401 nan 8.180 nan 0.000 0.510 327 T N -2.387 112.101 114.554 -0.110 0.000 2.857 327 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 327 T C 1.162 175.642 174.700 -0.366 0.000 1.048 327 T CA 1.570 63.419 62.100 -0.419 0.000 1.139 327 T CB -0.695 67.550 68.868 -1.037 0.000 0.874 327 T HN 0.146 nan 8.240 nan 0.000 0.455 328 H N -0.710 118.207 119.070 -0.255 0.000 2.592 328 H HA 0.532 5.088 4.556 -0.000 0.000 0.265 328 H C 1.424 176.660 175.328 -0.154 0.000 0.955 328 H CA 0.371 56.327 56.048 -0.154 0.000 1.175 328 H CB 0.534 30.239 29.762 -0.095 0.000 1.433 328 H HN 0.258 nan 8.280 nan 0.000 0.537 329 L N -1.403 119.762 121.223 -0.095 0.000 2.691 329 L HA 0.231 4.570 4.340 -0.000 0.000 0.185 329 L C 1.651 178.292 176.870 -0.383 0.000 1.081 329 L CA 0.738 55.465 54.840 -0.188 0.000 0.865 329 L CB -0.314 41.665 42.059 -0.133 0.000 1.370 329 L HN 0.046 nan 8.230 nan 0.000 0.488 330 M N -0.325 119.002 119.600 -0.455 0.000 2.059 330 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 330 M C 2.190 177.742 176.300 -1.247 0.000 1.072 330 M CA 2.263 57.032 55.300 -0.884 0.000 1.117 330 M CB -0.476 31.796 32.600 -0.546 0.000 1.320 330 M HN 0.230 nan 8.290 nan 0.000 0.408 331 I N -0.344 119.635 120.570 -0.985 0.000 2.163 331 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 331 I C -0.639 175.069 176.117 -0.682 0.000 1.085 331 I CA 1.520 62.220 61.300 -1.001 0.000 1.347 331 I CB -1.756 35.664 38.000 -0.967 0.000 1.044 331 I HN 0.148 nan 8.210 nan 0.000 0.408 332 P HA -0.168 nan 4.420 nan 0.000 0.215 332 P C 1.964 179.107 177.300 -0.262 0.000 1.153 332 P CA 1.466 64.398 63.100 -0.280 0.000 0.853 332 P CB 0.049 31.640 31.700 -0.181 0.000 0.788 333 L N -2.228 118.785 121.223 -0.351 0.000 2.017 333 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 333 L C 2.458 179.376 176.870 0.081 0.000 1.073 333 L CA 1.588 56.281 54.840 -0.245 0.000 0.745 333 L CB -0.879 40.902 42.059 -0.463 0.000 0.894 333 L HN -0.029 nan 8.230 nan 0.000 0.432 334 F N -0.066 119.820 119.950 -0.106 0.000 2.171 334 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 334 F C 2.781 178.519 175.800 -0.102 0.000 1.090 334 F CA 1.208 59.162 58.000 -0.077 0.000 1.293 334 F CB -0.612 38.281 39.000 -0.179 0.000 1.013 334 F HN 0.272 nan 8.300 nan 0.000 0.486 335 T N -3.272 111.250 114.554 -0.054 0.000 3.043 335 T HA 0.303 4.653 4.350 -0.000 0.000 0.263 335 T C 1.731 176.425 174.700 -0.010 0.000 1.094 335 T CA 0.820 62.882 62.100 -0.063 0.000 1.127 335 T CB 0.357 69.102 68.868 -0.204 0.000 0.905 335 T HN 0.467 nan 8.240 nan 0.000 0.490 336 G N 1.007 109.808 108.800 0.003 0.000 2.201 336 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.212 336 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.212 336 G C 0.842 175.733 174.900 -0.016 0.000 0.994 336 G CA 0.104 45.216 45.100 0.020 0.000 0.644 336 G HN 0.521 nan 8.290 nan 0.000 0.508 337 I N 0.101 120.641 120.570 -0.051 0.000 2.248 337 I HA -0.008 4.162 4.170 -0.000 0.000 0.248 337 I C 1.711 177.801 176.117 -0.046 0.000 1.107 337 I CA 1.409 62.681 61.300 -0.048 0.000 1.373 337 I CB -0.089 37.877 38.000 -0.057 0.000 1.055 337 I HN 0.407 nan 8.210 nan 0.000 0.418 338 M N -0.539 119.021 119.600 -0.067 0.000 2.598 338 M HA 0.367 4.847 4.480 -0.000 0.000 0.317 338 M C -1.102 175.153 176.300 -0.074 0.000 1.179 338 M CA -0.224 55.028 55.300 -0.080 0.000 0.936 338 M CB 2.132 34.658 32.600 -0.122 0.000 1.713 338 M HN -0.229 nan 8.290 nan 0.000 0.460 339 S N 2.858 118.515 115.700 -0.071 0.000 2.619 339 S HA 0.571 5.040 4.470 -0.000 0.000 0.280 339 S C -2.322 172.230 174.600 -0.079 0.000 1.150 339 S CA -0.895 57.274 58.200 -0.052 0.000 0.978 339 S CB 1.539 64.738 63.200 -0.001 0.000 1.041 339 S HN 0.616 nan 8.310 nan 0.000 0.485 354 L N 5.828 127.062 121.223 0.019 0.000 2.473 354 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 354 L C -2.078 174.822 176.870 0.051 0.000 1.215 354 L CA -1.483 53.367 54.840 0.017 0.000 0.823 354 L CB -0.070 41.987 42.059 -0.004 0.000 1.099 354 L HN 0.225 nan 8.230 nan 0.000 0.483 355 P HA 0.060 nan 4.420 nan 0.000 0.269 355 P C 0.520 177.846 177.300 0.042 0.000 1.209 355 P CA -0.146 62.981 63.100 0.046 0.000 0.776 355 P CB 0.618 32.326 31.700 0.014 0.000 0.876 356 T N 0.606 115.216 114.554 0.094 0.000 2.635 356 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 356 T C 1.533 176.169 174.700 -0.106 0.000 1.040 356 T CA 1.614 63.758 62.100 0.073 0.000 1.156 356 T CB -0.707 68.258 68.868 0.161 0.000 0.863 356 T HN 0.476 nan 8.240 nan 0.000 0.430 357 N N 0.962 119.606 118.700 -0.094 0.000 2.104 357 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 357 N C 2.202 177.636 175.510 -0.126 0.000 1.024 357 N CA 1.179 54.148 53.050 -0.136 0.000 0.853 357 N CB -0.441 37.992 38.487 -0.091 0.000 1.008 357 N HN 0.308 nan 8.380 nan 0.000 0.424 358 S N 1.177 116.830 115.700 -0.079 0.000 2.370 358 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 358 S C 1.967 176.526 174.600 -0.069 0.000 1.033 358 S CA 0.606 58.771 58.200 -0.059 0.000 1.011 358 S CB -0.211 62.970 63.200 -0.033 0.000 0.852 358 S HN 0.129 nan 8.310 nan 0.000 0.457 359 L N 1.627 122.790 121.223 -0.100 0.000 2.046 359 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 359 L C 2.036 178.774 176.870 -0.220 0.000 1.077 359 L CA 1.395 56.167 54.840 -0.114 0.000 0.747 359 L CB -0.794 41.155 42.059 -0.184 0.000 0.896 359 L HN 0.313 nan 8.230 nan 0.000 0.432 360 I N -0.499 119.839 120.570 -0.387 0.000 2.264 360 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 360 I C 2.027 178.031 176.117 -0.188 0.000 1.111 360 I CA 1.007 62.026 61.300 -0.468 0.000 1.382 360 I CB -0.414 37.267 38.000 -0.532 0.000 1.060 360 I HN 0.388 nan 8.210 nan 0.000 0.418 361 N N 0.551 119.179 118.700 -0.120 0.000 2.106 361 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 361 N C 1.757 177.269 175.510 0.004 0.000 1.029 361 N CA 1.046 54.062 53.050 -0.056 0.000 0.848 361 N CB -0.291 38.164 38.487 -0.053 0.000 1.007 361 N HN 0.313 nan 8.380 nan 0.000 0.423 362 E N 0.646 120.868 120.200 0.036 0.000 2.070 362 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 362 E C 1.916 178.596 176.600 0.132 0.000 1.004 362 E CA 0.984 57.431 56.400 0.078 0.000 0.805 362 E CB -0.481 29.280 29.700 0.102 0.000 0.744 362 E HN 0.433 nan 8.360 nan 0.000 0.451 363 Y N 1.489 121.746 120.300 -0.072 0.000 2.128 363 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 363 Y C 2.813 178.677 175.900 -0.060 0.000 1.154 363 Y CA 1.233 59.296 58.100 -0.062 0.000 1.149 363 Y CB -0.774 37.652 38.460 -0.056 0.000 0.976 363 Y HN -0.039 nan 8.280 nan 0.000 0.505 364 S N -0.226 115.533 115.700 0.098 0.000 2.353 364 S HA -0.261 4.209 4.470 -0.000 0.000 0.222 364 S C 1.918 176.522 174.600 0.006 0.000 1.035 364 S CA 1.616 59.831 58.200 0.025 0.000 1.025 364 S CB -0.466 62.729 63.200 -0.009 0.000 0.902 364 S HN 0.539 nan 8.310 nan 0.000 0.440 365 Q N 0.378 120.182 119.800 0.005 0.000 2.170 365 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 365 Q C 2.063 178.056 176.000 -0.012 0.000 0.976 365 Q CA 1.052 56.852 55.803 -0.006 0.000 0.858 365 Q CB -0.142 28.593 28.738 -0.005 0.000 0.907 365 Q HN 0.427 nan 8.270 nan 0.000 0.433 366 R N 0.211 120.700 120.500 -0.018 0.000 2.300 366 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 366 R C 0.018 176.288 176.300 -0.048 0.000 0.920 366 R CA 0.093 56.171 56.100 -0.037 0.000 1.046 366 R CB 0.343 30.606 30.300 -0.062 0.000 0.984 366 R HN 0.048 nan 8.270 nan 0.000 0.493 367 K N 0.577 120.950 120.400 -0.044 0.000 3.167 367 K HA -0.164 4.156 4.320 -0.000 0.000 0.272 367 K C -0.715 175.824 176.600 -0.102 0.000 1.137 367 K CA 0.456 56.707 56.287 -0.059 0.000 0.800 367 K CB -1.682 30.783 32.500 -0.058 0.000 1.253 367 K HN 0.250 nan 8.250 nan 0.000 0.497 368 I N 1.292 121.786 120.570 -0.126 0.000 2.416 368 I HA 0.100 4.270 4.170 -0.000 0.000 0.288 368 I C 0.485 176.538 176.117 -0.106 0.000 1.051 368 I CA -0.106 61.072 61.300 -0.203 0.000 1.375 368 I CB 0.988 38.647 38.000 -0.569 0.000 1.407 368 I HN 0.061 nan 8.210 nan 0.000 0.516 369 K N 8.966 129.342 120.400 -0.039 0.000 2.507 369 K HA 0.453 4.773 4.320 -0.000 0.000 0.253 369 K C -2.633 174.082 176.600 0.193 0.000 0.969 369 K CA -1.683 54.628 56.287 0.040 0.000 0.908 369 K CB 1.680 34.173 32.500 -0.012 0.000 1.127 369 K HN 0.228 nan 8.250 nan 0.000 0.437 370 P HA 0.204 nan 4.420 nan 0.000 0.288 370 P C -1.452 176.003 177.300 0.259 0.000 1.267 370 P CA -0.330 62.954 63.100 0.306 0.000 0.815 370 P CB 0.744 32.597 31.700 0.255 0.000 0.989 371 Y N 1.657 122.175 120.300 0.364 0.000 2.442 371 Y HA 0.592 5.141 4.550 -0.000 0.000 0.344 371 Y C 0.323 176.323 175.900 0.167 0.000 0.976 371 Y CA -1.008 57.191 58.100 0.165 0.000 1.040 371 Y CB 2.538 40.863 38.460 -0.225 0.000 1.228 371 Y HN 0.109 nan 8.280 nan 0.000 0.451 372 I N 4.760 125.500 120.570 0.283 0.000 2.497 372 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 372 I C -0.982 175.277 176.117 0.236 0.000 1.060 372 I CA -0.521 60.844 61.300 0.108 0.000 1.071 372 I CB 1.638 39.661 38.000 0.038 0.000 1.216 372 I HN 0.523 nan 8.210 nan 0.000 0.442 373 I N 6.477 127.097 120.570 0.083 0.000 2.312 373 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 373 I C -0.824 175.458 176.117 0.274 0.000 1.031 373 I CA -0.156 61.214 61.300 0.117 0.000 1.293 373 I CB 0.755 38.626 38.000 -0.215 0.000 1.403 373 I HN 0.389 nan 8.210 nan 0.000 0.484 374 F N 9.178 129.246 119.950 0.196 0.000 2.628 374 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 374 F C -2.466 173.468 175.800 0.224 0.000 1.108 374 F CA -2.008 56.126 58.000 0.223 0.000 0.971 374 F CB 2.208 41.351 39.000 0.237 0.000 1.279 374 F HN 0.222 nan 8.300 nan 0.000 0.441 375 P HA 0.117 nan 4.420 nan 0.000 0.268 375 P C -0.471 176.859 177.300 0.050 0.000 1.204 375 P CA 0.048 62.942 63.100 -0.342 0.000 0.768 375 P CB 0.896 32.081 31.700 -0.859 0.000 0.842 376 T N -0.736 113.797 114.554 -0.035 0.000 2.847 376 T HA 0.173 4.523 4.350 -0.000 0.000 0.279 376 T C 1.254 176.042 174.700 0.146 0.000 0.984 376 T CA -0.497 61.625 62.100 0.037 0.000 0.988 376 T CB 0.827 69.556 68.868 -0.232 0.000 1.040 376 T HN 0.375 nan 8.240 nan 0.000 0.528 377 E N -0.163 120.207 120.200 0.284 0.000 2.077 377 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 377 E C 2.135 178.905 176.600 0.283 0.000 0.989 377 E CA 0.731 57.406 56.400 0.458 0.000 0.800 377 E CB -0.062 29.872 29.700 0.389 0.000 0.746 377 E HN 0.599 nan 8.360 nan 0.000 0.452 378 Q N 1.080 120.937 119.800 0.095 0.000 2.230 378 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 378 Q C 1.509 177.425 176.000 -0.141 0.000 0.963 378 Q CA 1.030 56.834 55.803 0.002 0.000 0.866 378 Q CB 0.141 28.865 28.738 -0.023 0.000 0.931 378 Q HN 0.395 nan 8.270 nan 0.000 0.452 379 E N -0.847 119.203 120.200 -0.250 0.000 2.333 379 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 379 E C 1.463 177.713 176.600 -0.582 0.000 1.007 379 E CA 0.573 56.724 56.400 -0.416 0.000 0.845 379 E CB -0.074 29.324 29.700 -0.503 0.000 0.766 379 E HN 0.368 nan 8.360 nan 0.000 0.507 380 F N -0.330 119.338 119.950 -0.471 0.000 2.367 380 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 380 F C 2.169 177.441 175.800 -0.880 0.000 1.094 380 F CA 0.242 57.781 58.000 -0.769 0.000 1.409 380 F CB 0.071 38.358 39.000 -1.190 0.000 1.064 380 F HN -0.121 nan 8.300 nan 0.000 0.528 381 V N -0.434 119.156 119.914 -0.541 0.000 2.490 381 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 381 V C 1.894 177.822 176.094 -0.276 0.000 1.061 381 V CA 2.172 64.214 62.300 -0.430 0.000 1.064 381 V CB -1.193 30.533 31.823 -0.161 0.000 0.670 381 V HN 0.475 nan 8.190 nan 0.000 0.461 382 T N -2.952 111.451 114.554 -0.251 0.000 3.264 382 T HA 0.270 4.619 4.350 -0.000 0.000 0.257 382 T C 0.347 174.923 174.700 -0.207 0.000 0.976 382 T CA -0.106 61.881 62.100 -0.189 0.000 0.908 382 T CB 0.029 68.803 68.868 -0.157 0.000 1.082 382 T HN 0.211 nan 8.240 nan 0.000 0.567 383 S N 2.556 118.115 115.700 -0.235 0.000 2.472 383 S HA 0.439 4.909 4.470 -0.000 0.000 0.303 383 S C -1.771 172.759 174.600 -0.115 0.000 1.099 383 S CA -1.279 56.799 58.200 -0.202 0.000 1.077 383 S CB 1.970 65.041 63.200 -0.216 0.000 1.031 383 S HN 0.040 nan 8.310 nan 0.000 0.487 384 P HA -0.052 nan 4.420 nan 0.000 0.216 384 P C 0.456 177.790 177.300 0.057 0.000 1.153 384 P CA 1.209 64.330 63.100 0.035 0.000 0.858 384 P CB 0.122 31.900 31.700 0.130 0.000 0.789 385 L N -2.563 118.700 121.223 0.065 0.000 2.791 385 L HA 0.147 4.487 4.340 -0.000 0.000 0.239 385 L C 0.696 177.570 176.870 0.007 0.000 1.203 385 L CA -0.290 54.559 54.840 0.014 0.000 1.002 385 L CB -0.335 41.690 42.059 -0.057 0.000 1.295 385 L HN -0.099 nan 8.230 nan 0.000 0.504 386 K N -0.226 120.142 120.400 -0.052 0.000 1.699 386 K HA -0.306 4.013 4.320 -0.000 0.000 0.127 386 K C 0.717 177.212 176.600 -0.176 0.000 1.157 386 K CA 2.162 58.337 56.287 -0.188 0.000 0.341 386 K CB -1.240 31.247 32.500 -0.023 0.000 0.645 386 K HN 0.308 nan 8.250 nan 0.000 0.848 387 W N 1.807 123.082 121.300 -0.041 0.000 3.292 387 W HA 0.089 4.749 4.660 -0.000 0.000 0.263 387 W C 2.009 178.406 176.519 -0.204 0.000 1.318 387 W CA 0.649 57.824 57.345 -0.283 0.000 1.663 387 W CB -0.470 28.806 29.460 -0.306 0.000 1.114 387 W HN 0.343 nan 8.180 nan 0.000 0.706 388 S N 0.771 116.533 115.700 0.104 0.000 2.374 388 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 388 S C 1.989 176.714 174.600 0.209 0.000 1.037 388 S CA 2.264 60.525 58.200 0.101 0.000 1.024 388 S CB -0.336 62.881 63.200 0.028 0.000 0.861 388 S HN 0.340 nan 8.310 nan 0.000 0.456 389 S N 1.265 117.126 115.700 0.268 0.000 2.558 389 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 389 S C 1.756 176.698 174.600 0.570 0.000 0.975 389 S CA 0.663 59.179 58.200 0.527 0.000 0.912 389 S CB -0.293 63.183 63.200 0.459 0.000 0.776 389 S HN 0.552 nan 8.310 nan 0.000 0.526 390 S N 1.658 117.378 115.700 0.034 0.000 2.419 390 S HA 0.021 4.490 4.470 -0.000 0.000 0.233 390 S C 2.000 176.651 174.600 0.086 0.000 1.016 390 S CA 0.927 58.918 58.200 -0.349 0.000 0.974 390 S CB -1.362 61.017 63.200 -1.369 0.000 0.786 390 S HN 0.624 nan 8.310 nan 0.000 0.492 391 G N 0.119 108.897 108.800 -0.036 0.000 2.479 391 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 391 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 391 G C 0.940 175.619 174.900 -0.369 0.000 1.115 391 G CA 0.393 45.322 45.100 -0.285 0.000 0.757 391 G HN 0.647 nan 8.290 nan 0.000 0.560 392 W N -0.352 120.988 121.300 0.066 0.000 3.316 392 W HA 0.432 5.091 4.660 -0.000 0.000 0.327 392 W C -0.688 175.580 176.519 -0.419 0.000 1.232 392 W CA -0.649 56.653 57.345 -0.073 0.000 1.805 392 W CB -0.050 29.322 29.460 -0.147 0.000 1.090 392 W HN -0.003 nan 8.180 nan 0.000 0.654 393 F N 0.494 120.507 119.950 0.105 0.000 2.382 393 F HA 0.257 4.784 4.527 -0.000 0.000 0.361 393 F C -0.304 175.635 175.800 0.231 0.000 1.109 393 F CA -0.771 57.391 58.000 0.270 0.000 1.031 393 F CB 0.443 39.588 39.000 0.242 0.000 1.234 393 F HN -0.192 nan 8.300 nan 0.000 0.445 394 H N 3.785 123.262 119.070 0.678 0.000 2.587 394 H HA 0.464 5.020 4.556 -0.000 0.000 0.325 394 H C -1.266 174.386 175.328 0.539 0.000 1.012 394 H CA -0.729 55.634 56.048 0.525 0.000 1.213 394 H CB 1.358 31.306 29.762 0.311 0.000 1.431 394 H HN 0.429 nan 8.280 nan 0.000 0.492 395 F N 3.277 123.421 119.950 0.323 0.000 3.090 395 F HA 0.249 4.776 4.527 -0.000 0.000 0.381 395 F C -1.289 174.531 175.800 0.033 0.000 1.231 395 F CA -1.071 57.000 58.000 0.119 0.000 1.177 395 F CB 1.229 40.120 39.000 -0.182 0.000 1.598 395 F HN 0.446 nan 8.300 nan 0.000 0.589 396 Q N 6.333 126.213 119.800 0.134 0.000 2.490 396 Q HA 0.138 4.477 4.340 -0.000 0.000 0.226 396 Q C -0.232 175.651 176.000 -0.196 0.000 1.132 396 Q CA -0.130 55.569 55.803 -0.174 0.000 0.928 396 Q CB 0.304 29.005 28.738 -0.063 0.000 1.299 396 Q HN 0.836 nan 8.270 nan 0.000 0.528 397 Y N -1.228 118.834 120.300 -0.398 0.000 2.481 397 Y HA 0.294 4.844 4.550 -0.000 0.000 0.247 397 Y C 1.071 176.843 175.900 -0.213 0.000 1.151 397 Y CA -0.298 57.617 58.100 -0.308 0.000 1.238 397 Y CB -0.040 38.052 38.460 -0.614 0.000 1.179 397 Y HN 0.277 nan 8.280 nan 0.000 0.524 398 L N 0.146 121.122 121.223 -0.410 0.000 2.131 398 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 398 L C 1.785 178.601 176.870 -0.090 0.000 1.092 398 L CA 1.178 55.877 54.840 -0.234 0.000 0.759 398 L CB -0.319 41.548 42.059 -0.320 0.000 0.903 398 L HN 0.281 nan 8.230 nan 0.000 0.435 399 Q N -0.090 119.654 119.800 -0.092 0.000 2.451 399 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 399 Q C 0.520 176.515 176.000 -0.008 0.000 0.947 399 Q CA 0.644 56.412 55.803 -0.058 0.000 0.937 399 Q CB 0.123 28.811 28.738 -0.084 0.000 1.025 399 Q HN 0.114 nan 8.270 nan 0.000 0.511 400 K N 0.135 120.561 120.400 0.043 0.000 3.306 400 K HA 0.164 4.484 4.320 -0.000 0.000 0.169 400 K C 0.313 177.030 176.600 0.195 0.000 1.110 400 K CA -0.045 56.296 56.287 0.090 0.000 0.783 400 K CB 0.283 32.815 32.500 0.053 0.000 0.958 400 K HN -0.300 nan 8.250 nan 0.000 0.581 401 K N 0.101 120.608 120.400 0.178 0.000 2.160 401 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 401 K C 1.357 178.101 176.600 0.240 0.000 1.047 401 K CA 2.247 58.680 56.287 0.243 0.000 0.930 401 K CB -0.156 32.453 32.500 0.182 0.000 0.720 401 K HN 0.490 nan 8.250 nan 0.000 0.450 402 S N -0.865 114.945 115.700 0.183 0.000 2.383 402 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 402 S C 2.092 176.814 174.600 0.204 0.000 1.030 402 S CA 1.165 59.457 58.200 0.154 0.000 1.002 402 S CB -0.936 62.334 63.200 0.117 0.000 0.829 402 S HN 0.488 nan 8.310 nan 0.000 0.467 403 Y N 1.081 121.454 120.300 0.122 0.000 2.128 403 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 403 Y C 2.465 178.490 175.900 0.208 0.000 1.154 403 Y CA 1.909 60.096 58.100 0.144 0.000 1.149 403 Y CB -0.627 37.928 38.460 0.159 0.000 0.976 403 Y HN 0.322 nan 8.280 nan 0.000 0.505 404 Y N 1.451 121.805 120.300 0.090 0.000 2.114 404 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 404 Y C 2.280 178.164 175.900 -0.027 0.000 1.143 404 Y CA 2.062 60.113 58.100 -0.082 0.000 1.135 404 Y CB -0.597 37.581 38.460 -0.470 0.000 0.980 404 Y HN 0.158 nan 8.280 nan 0.000 0.499 405 E N 0.307 120.416 120.200 -0.151 0.000 2.118 405 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 405 E C 2.364 178.879 176.600 -0.142 0.000 0.992 405 E CA 1.627 57.899 56.400 -0.213 0.000 0.804 405 E CB -0.647 29.028 29.700 -0.041 0.000 0.741 405 E HN 0.650 nan 8.360 nan 0.000 0.458 406 M N 0.423 119.994 119.600 -0.049 0.000 2.080 406 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 406 M C 2.191 178.511 176.300 0.033 0.000 1.068 406 M CA 1.497 56.806 55.300 0.015 0.000 1.109 406 M CB -0.096 32.559 32.600 0.092 0.000 1.342 406 M HN 0.061 nan 8.290 nan 0.000 0.405 407 L N -0.490 120.686 121.223 -0.078 0.000 2.056 407 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 407 L C 2.813 179.523 176.870 -0.266 0.000 1.078 407 L CA 1.358 56.083 54.840 -0.191 0.000 0.749 407 L CB -0.711 41.141 42.059 -0.345 0.000 0.901 407 L HN 0.394 nan 8.230 nan 0.000 0.433 408 R N 0.063 120.459 120.500 -0.174 0.000 2.073 408 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 408 R C 1.874 178.111 176.300 -0.105 0.000 1.120 408 R CA 1.596 57.640 56.100 -0.093 0.000 0.967 408 R CB 0.071 30.185 30.300 -0.310 0.000 0.862 408 R HN 0.411 nan 8.270 nan 0.000 0.436 409 N N 0.029 118.657 118.700 -0.121 0.000 2.436 409 N HA -0.016 4.723 4.740 -0.000 0.000 0.178 409 N C 1.361 176.806 175.510 -0.109 0.000 1.026 409 N CA 0.772 53.766 53.050 -0.094 0.000 0.880 409 N CB 0.072 38.507 38.487 -0.085 0.000 1.061 409 N HN 0.168 nan 8.380 nan 0.000 0.434 410 K N 0.159 120.486 120.400 -0.122 0.000 2.021 410 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 410 K C 1.332 177.727 176.600 -0.341 0.000 1.047 410 K CA 1.014 57.161 56.287 -0.234 0.000 0.943 410 K CB -0.105 32.236 32.500 -0.263 0.000 0.725 410 K HN 0.027 nan 8.250 nan 0.000 0.439 411 F N 1.152 120.974 119.950 -0.213 0.000 2.743 411 F HA 0.122 4.648 4.527 -0.000 0.000 0.297 411 F C 0.070 175.753 175.800 -0.195 0.000 1.131 411 F CA 0.149 58.010 58.000 -0.232 0.000 1.426 411 F CB 0.033 38.870 39.000 -0.273 0.000 1.116 411 F HN -0.146 nan 8.300 nan 0.000 0.583 412 K N -0.032 120.334 120.400 -0.056 0.000 3.156 412 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 412 K C 0.913 177.428 176.600 -0.141 0.000 0.966 412 K CA 0.291 56.512 56.287 -0.111 0.000 0.719 412 K CB -1.733 30.714 32.500 -0.088 0.000 1.333 412 K HN 0.273 nan 8.250 nan 0.000 0.468 413 V N 0.004 119.766 119.914 -0.253 0.000 3.129 413 V HA 0.002 4.121 4.120 -0.000 0.000 0.259 413 V C 0.472 176.419 176.094 -0.246 0.000 1.116 413 V CA 0.748 62.905 62.300 -0.239 0.000 1.127 413 V CB -0.074 31.513 31.823 -0.394 0.000 0.742 413 V HN 0.337 nan 8.190 nan 0.000 0.474 414 F N 0.028 119.839 119.950 -0.232 0.000 2.427 414 F HA 0.458 4.984 4.527 -0.000 0.000 0.352 414 F C -0.216 175.286 175.800 -0.497 0.000 1.100 414 F CA -0.235 57.461 58.000 -0.505 0.000 1.191 414 F CB 0.435 38.646 39.000 -1.315 0.000 1.128 414 F HN 0.013 nan 8.300 nan 0.000 0.533 415 Y N 1.894 122.277 120.300 0.137 0.000 2.536 415 Y HA 0.487 5.036 4.550 -0.000 0.000 0.347 415 Y C -0.195 175.954 175.900 0.416 0.000 1.000 415 Y CA -1.405 56.886 58.100 0.318 0.000 1.051 415 Y CB 2.054 40.667 38.460 0.255 0.000 1.259 415 Y HN 0.458 nan 8.280 nan 0.000 0.468 416 K N 0.025 120.713 120.400 0.480 0.000 2.349 416 K HA 0.587 4.907 4.320 -0.000 0.000 0.243 416 K C -0.966 175.733 176.600 0.165 0.000 1.058 416 K CA -1.273 55.180 56.287 0.278 0.000 0.871 416 K CB 1.138 33.715 32.500 0.127 0.000 1.337 416 K HN 0.342 nan 8.250 nan 0.000 0.469 417 Q N 1.121 120.960 119.800 0.066 0.000 2.394 417 Q HA 0.047 4.387 4.340 -0.000 0.000 0.248 417 Q C -0.739 175.286 176.000 0.042 0.000 0.992 417 Q CA 0.071 55.902 55.803 0.047 0.000 0.888 417 Q CB 0.568 29.294 28.738 -0.020 0.000 1.257 417 Q HN 0.602 nan 8.270 nan 0.000 0.462 418 D N 2.010 122.440 120.400 0.049 0.000 2.365 418 D HA 0.161 4.801 4.640 -0.000 0.000 0.237 418 D C -1.812 174.491 176.300 0.005 0.000 1.190 418 D CA -2.143 51.880 54.000 0.038 0.000 0.867 418 D CB 1.043 41.873 40.800 0.049 0.000 1.050 418 D HN 0.090 nan 8.370 nan 0.000 0.491 419 P HA -0.123 nan 4.420 nan 0.000 0.218 419 P C 0.746 178.033 177.300 -0.023 0.000 1.146 419 P CA 1.144 64.226 63.100 -0.029 0.000 0.813 419 P CB 0.273 31.954 31.700 -0.032 0.000 0.778 420 A N -2.003 120.811 122.820 -0.010 0.000 2.169 420 A HA 0.065 4.385 4.320 -0.000 0.000 0.212 420 A C 1.998 179.577 177.584 -0.009 0.000 1.153 420 A CA 0.719 52.752 52.037 -0.008 0.000 0.756 420 A CB -0.968 18.031 19.000 -0.001 0.000 0.813 420 A HN 0.161 nan 8.150 nan 0.000 0.471 421 M N 0.111 119.707 119.600 -0.007 0.000 2.461 421 M HA 0.145 4.625 4.480 -0.000 0.000 0.255 421 M C 0.540 176.831 176.300 -0.016 0.000 1.137 421 M CA 0.263 55.558 55.300 -0.008 0.000 1.086 421 M CB 0.411 33.011 32.600 -0.000 0.000 1.356 421 M HN 0.243 nan 8.290 nan 0.000 0.487 422 V N 0.743 120.643 119.914 -0.024 0.000 2.924 422 V HA 0.305 4.425 4.120 -0.000 0.000 0.305 422 V C 0.529 176.599 176.094 -0.041 0.000 1.073 422 V CA -0.582 61.695 62.300 -0.038 0.000 1.098 422 V CB 0.294 32.080 31.823 -0.062 0.000 1.000 422 V HN 0.452 nan 8.190 nan 0.000 0.484 423 T N 1.416 115.943 114.554 -0.045 0.000 2.813 423 T HA 0.246 4.596 4.350 -0.000 0.000 0.297 423 T C 0.954 175.625 174.700 -0.049 0.000 1.036 423 T CA 0.140 62.217 62.100 -0.038 0.000 1.044 423 T CB 0.916 69.764 68.868 -0.033 0.000 0.993 423 T HN 0.873 nan 8.240 nan 0.000 0.535 424 R N 0.607 121.088 120.500 -0.031 0.000 2.093 424 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 424 R C 2.655 178.938 176.300 -0.028 0.000 1.101 424 R CA 1.076 57.159 56.100 -0.029 0.000 0.979 424 R CB -0.177 30.116 30.300 -0.011 0.000 0.877 424 R HN 0.880 nan 8.270 nan 0.000 0.441 425 R N -0.381 120.112 120.500 -0.012 0.000 2.148 425 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 425 R C 1.546 177.808 176.300 -0.063 0.000 1.103 425 R CA 1.310 57.423 56.100 0.022 0.000 0.983 425 R CB -0.147 30.193 30.300 0.066 0.000 0.874 425 R HN 0.121 nan 8.270 nan 0.000 0.451 426 R N 0.031 120.422 120.500 -0.182 0.000 2.316 426 R HA 0.199 4.538 4.340 -0.000 0.000 0.201 426 R C 0.903 177.000 176.300 -0.338 0.000 0.888 426 R CA 0.364 56.205 56.100 -0.431 0.000 1.041 426 R CB 0.853 30.929 30.300 -0.373 0.000 1.115 426 R HN 0.392 nan 8.270 nan 0.000 0.559 427 G N 0.954 109.636 108.800 -0.198 0.000 2.594 427 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.297 427 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.297 427 G C 0.494 175.279 174.900 -0.192 0.000 1.273 427 G CA 0.793 45.791 45.100 -0.170 0.000 0.974 427 G HN 0.374 nan 8.290 nan 0.000 0.552 428 T N -1.938 112.487 114.554 -0.216 0.000 3.330 428 T HA 0.466 4.816 4.350 -0.000 0.000 0.249 428 T C 0.746 175.243 174.700 -0.339 0.000 0.980 428 T CA 0.905 62.858 62.100 -0.246 0.000 0.920 428 T CB -0.312 68.403 68.868 -0.254 0.000 1.065 428 T HN 0.735 nan 8.240 nan 0.000 0.588 429 T N 6.022 120.386 114.554 -0.316 0.000 2.829 429 T HA 0.219 4.568 4.350 -0.000 0.000 0.293 429 T C -2.026 172.507 174.700 -0.279 0.000 0.970 429 T CA -0.759 61.151 62.100 -0.317 0.000 1.168 429 T CB 0.602 69.285 68.868 -0.308 0.000 0.911 429 T HN 0.380 nan 8.240 nan 0.000 0.535 430 P HA 0.337 nan 4.420 nan 0.000 0.272 430 P C -1.062 176.261 177.300 0.038 0.000 1.240 430 P CA -0.577 62.300 63.100 -0.371 0.000 0.791 430 P CB 0.661 31.718 31.700 -1.072 0.000 0.978 431 A N 0.771 123.731 122.820 0.233 0.000 2.324 431 A HA 0.286 4.606 4.320 -0.000 0.000 0.330 431 A C 0.644 178.580 177.584 0.587 0.000 1.165 431 A CA -0.492 51.782 52.037 0.395 0.000 0.813 431 A CB 0.202 19.415 19.000 0.356 0.000 1.197 431 A HN 0.800 nan 8.150 nan 0.000 0.484 432 H N 1.884 121.165 119.070 0.351 0.000 2.529 432 H HA 0.147 4.703 4.556 -0.000 0.000 0.277 432 H C 0.464 175.904 175.328 0.187 0.000 1.004 432 H CA 0.724 56.884 56.048 0.187 0.000 1.167 432 H CB 0.236 30.008 29.762 0.018 0.000 1.445 432 H HN 0.731 nan 8.280 nan 0.000 0.554 433 S N 0.598 116.461 115.700 0.272 0.000 2.614 433 S HA 0.374 4.844 4.470 -0.000 0.000 0.265 433 S C -0.333 174.365 174.600 0.163 0.000 1.303 433 S CA -0.749 57.610 58.200 0.264 0.000 1.000 433 S CB 1.936 65.459 63.200 0.537 0.000 0.935 433 S HN 0.177 nan 8.310 nan 0.000 0.551 434 K N 0.553 120.952 120.400 -0.002 0.000 2.463 434 K HA 0.621 4.941 4.320 -0.000 0.000 0.255 434 K C -1.688 174.861 176.600 -0.085 0.000 0.942 434 K CA -0.024 56.254 56.287 -0.014 0.000 0.814 434 K CB 1.216 33.712 32.500 -0.006 0.000 1.122 434 K HN 0.575 nan 8.250 nan 0.000 0.425 435 F N 2.042 122.014 119.950 0.036 0.000 2.551 435 F HA 0.487 5.014 4.527 -0.000 0.000 0.316 435 F C -0.805 174.892 175.800 -0.172 0.000 1.089 435 F CA -0.671 57.404 58.000 0.126 0.000 0.915 435 F CB 1.512 40.640 39.000 0.214 0.000 1.186 435 F HN 0.341 nan 8.300 nan 0.000 0.456 436 Y N 3.919 124.453 120.300 0.390 0.000 2.346 436 Y HA 0.683 5.233 4.550 -0.000 0.000 0.332 436 Y C -0.176 175.963 175.900 0.399 0.000 0.985 436 Y CA -1.101 57.220 58.100 0.368 0.000 1.112 436 Y CB 1.934 40.703 38.460 0.515 0.000 1.170 436 Y HN 0.527 nan 8.280 nan 0.000 0.447 437 M N 1.540 121.269 119.600 0.214 0.000 2.569 437 M HA 0.695 5.174 4.480 -0.000 0.000 0.279 437 M C -2.088 173.914 176.300 -0.497 0.000 1.253 437 M CA -0.891 54.260 55.300 -0.248 0.000 0.867 437 M CB 3.184 35.709 32.600 -0.126 0.000 1.727 437 M HN 0.669 nan 8.290 nan 0.000 0.467 438 H N 0.380 118.803 119.070 -1.078 0.000 2.667 438 H HA 0.739 5.295 4.556 -0.000 0.000 0.353 438 H C -2.143 172.823 175.328 -0.603 0.000 1.072 438 H CA -0.858 54.574 56.048 -1.026 0.000 1.214 438 H CB 2.003 30.826 29.762 -1.564 0.000 1.600 438 H HN 1.028 nan 8.280 nan 0.000 0.527 439 C N 4.840 123.681 119.300 -0.765 0.000 2.563 439 C HA 0.933 5.393 4.460 -0.000 0.000 0.314 439 C C -0.778 173.860 174.990 -0.587 0.000 1.199 439 C CA 0.063 58.701 59.018 -0.633 0.000 1.564 439 C CB -0.140 27.291 27.740 -0.516 0.000 2.173 439 C HN 0.994 nan 8.230 nan 0.000 0.485 440 A N 4.965 127.516 122.820 -0.448 0.000 2.319 440 A HA 0.770 5.090 4.320 -0.000 0.000 0.310 440 A C 0.196 177.715 177.584 -0.108 0.000 1.152 440 A CA 0.209 52.116 52.037 -0.217 0.000 0.783 440 A CB 0.535 19.418 19.000 -0.196 0.000 1.184 440 A HN 1.520 nan 8.150 nan 0.000 0.474 454 K N 1.198 121.546 120.400 -0.087 0.000 2.155 454 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 454 K C 0.151 176.695 176.600 -0.094 0.000 1.052 454 K CA 1.157 57.386 56.287 -0.096 0.000 0.948 454 K CB 0.103 32.544 32.500 -0.098 0.000 0.728 454 K HN 0.230 nan 8.250 nan 0.000 0.448 455 E N 0.237 120.370 120.200 -0.112 0.000 2.199 455 E HA 0.352 4.702 4.350 -0.000 0.000 0.265 455 E C -0.965 175.549 176.600 -0.143 0.000 0.882 455 E CA -0.433 55.906 56.400 -0.102 0.000 0.759 455 E CB 1.767 31.408 29.700 -0.097 0.000 1.148 455 E HN -0.022 nan 8.360 nan 0.000 0.412 456 L N 1.992 123.136 121.223 -0.131 0.000 2.354 456 L HA 0.340 4.680 4.340 -0.000 0.000 0.264 456 L C 1.150 177.902 176.870 -0.198 0.000 1.008 456 L CA -0.845 53.880 54.840 -0.191 0.000 0.819 456 L CB 1.675 43.643 42.059 -0.151 0.000 1.339 456 L HN 0.439 nan 8.230 nan 0.000 0.420 457 E N 1.265 121.276 120.200 -0.314 0.000 2.051 457 E HA 0.002 4.351 4.350 -0.000 0.000 0.189 457 E C -0.456 176.048 176.600 -0.161 0.000 0.979 457 E CA 1.116 57.376 56.400 -0.232 0.000 0.803 457 E CB 0.332 29.889 29.700 -0.238 0.000 0.761 457 E HN 0.583 nan 8.360 nan 0.000 0.451 458 W N -1.299 119.894 121.300 -0.178 0.000 3.137 458 W HA 0.539 5.199 4.660 -0.000 0.000 0.324 458 W C -1.188 175.397 176.519 0.111 0.000 1.253 458 W CA -1.152 56.136 57.345 -0.094 0.000 1.183 458 W CB 0.652 30.004 29.460 -0.181 0.000 1.424 458 W HN -0.102 nan 8.180 nan 0.000 0.566 459 C N 4.011 123.680 119.300 0.615 0.000 2.642 459 C HA 0.688 5.148 4.460 -0.000 0.000 0.344 459 C C -1.314 174.105 174.990 0.714 0.000 1.110 459 C CA -0.341 59.007 59.018 0.550 0.000 1.298 459 C CB 0.623 28.521 27.740 0.263 0.000 1.827 459 C HN 0.620 nan 8.230 nan 0.000 0.467 460 L N 6.581 128.262 121.223 0.763 0.000 2.305 460 L HA 0.651 4.990 4.340 -0.000 0.000 0.284 460 L C -1.215 175.951 176.870 0.494 0.000 1.013 460 L CA -0.155 55.027 54.840 0.570 0.000 0.819 460 L CB 1.232 43.549 42.059 0.430 0.000 1.227 460 L HN 0.751 nan 8.230 nan 0.000 0.417 461 Y N 4.659 125.084 120.300 0.209 0.000 2.331 461 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 461 Y C -0.409 175.428 175.900 -0.105 0.000 0.992 461 Y CA -0.145 57.910 58.100 -0.076 0.000 1.121 461 Y CB 1.384 39.919 38.460 0.125 0.000 1.184 461 Y HN 0.821 nan 8.280 nan 0.000 0.469 462 T N 2.078 116.224 114.554 -0.682 0.000 2.762 462 T HA 0.299 4.649 4.350 -0.000 0.000 0.301 462 T C 0.361 174.736 174.700 -0.542 0.000 1.299 462 T CA 0.028 61.765 62.100 -0.606 0.000 1.005 462 T CB 0.779 69.422 68.868 -0.375 0.000 1.377 462 T HN 0.613 nan 8.240 nan 0.000 0.504 463 S N 0.686 116.133 115.700 -0.422 0.000 2.501 463 S HA 0.386 4.856 4.470 -0.000 0.000 0.220 463 S C 1.105 175.657 174.600 -0.080 0.000 0.997 463 S CA 0.330 58.360 58.200 -0.283 0.000 0.919 463 S CB -0.323 62.692 63.200 -0.308 0.000 0.778 463 S HN 1.057 nan 8.310 nan 0.000 0.523 464 A N 2.924 125.624 122.820 -0.201 0.000 2.484 464 A HA 0.314 4.634 4.320 -0.000 0.000 0.268 464 A C 0.445 178.067 177.584 0.063 0.000 1.114 464 A CA -0.415 51.480 52.037 -0.238 0.000 0.780 464 A CB -0.183 18.325 19.000 -0.821 0.000 1.061 464 A HN 0.462 nan 8.150 nan 0.000 0.505 465 N N 0.751 119.476 118.700 0.042 0.000 2.381 465 N HA 0.131 4.871 4.740 -0.000 0.000 0.254 465 N C -0.219 175.503 175.510 0.354 0.000 1.264 465 N CA -0.398 52.746 53.050 0.156 0.000 0.942 465 N CB 0.752 39.262 38.487 0.038 0.000 1.190 465 N HN 0.583 nan 8.380 nan 0.000 0.495 466 L N 1.572 122.981 121.223 0.310 0.000 2.384 466 L HA 0.126 4.466 4.340 -0.000 0.000 0.258 466 L C -0.247 176.764 176.870 0.235 0.000 1.266 466 L CA 0.250 55.283 54.840 0.321 0.000 1.162 466 L CB -1.195 40.930 42.059 0.110 0.000 1.375 466 L HN 0.495 nan 8.230 nan 0.000 0.420 467 S N 0.725 116.605 115.700 0.300 0.000 2.579 467 S HA 0.277 4.747 4.470 -0.000 0.000 0.272 467 S C 0.431 175.161 174.600 0.217 0.000 1.141 467 S CA -0.566 57.745 58.200 0.186 0.000 0.843 467 S CB 1.409 64.665 63.200 0.093 0.000 1.122 467 S HN 0.495 nan 8.310 nan 0.000 0.468 468 Q N 0.804 120.682 119.800 0.130 0.000 2.167 468 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 468 Q C 1.856 177.905 176.000 0.082 0.000 0.970 468 Q CA 2.257 58.126 55.803 0.109 0.000 0.855 468 Q CB -0.601 28.168 28.738 0.051 0.000 0.911 468 Q HN 0.999 nan 8.270 nan 0.000 0.438 469 T N -2.377 112.202 114.554 0.042 0.000 2.867 469 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 469 T C 1.758 176.436 174.700 -0.037 0.000 1.057 469 T CA 0.988 63.090 62.100 0.003 0.000 1.136 469 T CB -0.241 68.620 68.868 -0.011 0.000 0.874 469 T HN 0.317 nan 8.240 nan 0.000 0.466 470 A N 0.109 122.899 122.820 -0.051 0.000 1.903 470 A HA 0.254 4.573 4.320 -0.000 0.000 0.213 470 A C 1.930 179.353 177.584 -0.268 0.000 1.185 470 A CA 0.627 52.545 52.037 -0.199 0.000 0.628 470 A CB -0.874 17.965 19.000 -0.268 0.000 0.830 470 A HN 0.705 nan 8.150 nan 0.000 0.446 471 W N -1.036 120.224 121.300 -0.067 0.000 2.808 471 W HA 0.411 5.071 4.660 -0.000 0.000 0.266 471 W C 1.470 177.961 176.519 -0.048 0.000 1.247 471 W CA 0.924 58.228 57.345 -0.069 0.000 1.440 471 W CB 0.034 29.463 29.460 -0.052 0.000 1.040 471 W HN 0.640 nan 8.180 nan 0.000 0.606 472 G N 0.702 109.609 108.800 0.180 0.000 2.693 472 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.226 472 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.226 472 G C 0.114 175.075 174.900 0.103 0.000 1.354 472 G CA 0.098 45.257 45.100 0.099 0.000 0.873 472 G HN 0.310 nan 8.290 nan 0.000 0.562 473 T N -4.899 109.684 114.554 0.049 0.000 2.573 473 T HA 0.662 5.012 4.350 -0.000 0.000 0.259 473 T C 1.368 176.063 174.700 -0.008 0.000 0.886 473 T CA 0.800 62.908 62.100 0.013 0.000 1.110 473 T CB 1.066 69.929 68.868 -0.009 0.000 1.421 473 T HN 1.262 nan 8.240 nan 0.000 0.523 474 V N 1.655 121.541 119.914 -0.045 0.000 2.548 474 V HA -0.039 4.080 4.120 -0.000 0.000 0.249 474 V C 2.885 178.959 176.094 -0.035 0.000 1.055 474 V CA 2.227 64.490 62.300 -0.062 0.000 1.065 474 V CB -0.732 31.029 31.823 -0.102 0.000 0.681 474 V HN 1.002 nan 8.190 nan 0.000 0.462 475 S N -0.907 114.776 115.700 -0.028 0.000 2.499 475 S HA 0.193 4.662 4.470 -0.000 0.000 0.225 475 S C 1.017 175.610 174.600 -0.012 0.000 1.050 475 S CA -0.334 57.854 58.200 -0.021 0.000 0.928 475 S CB 0.167 63.353 63.200 -0.023 0.000 0.803 475 S HN 0.407 nan 8.310 nan 0.000 0.506 476 R N 2.057 122.553 120.500 -0.007 0.000 2.404 476 R HA 0.566 4.906 4.340 -0.000 0.000 0.291 476 R C -0.316 175.989 176.300 0.008 0.000 1.025 476 R CA -0.224 55.876 56.100 -0.000 0.000 0.991 476 R CB 0.684 30.985 30.300 0.002 0.000 1.053 476 R HN 0.268 nan 8.270 nan 0.000 0.479 477 K N 2.765 123.167 120.400 0.003 0.000 2.090 477 K HA 0.360 4.680 4.320 -0.000 0.000 0.250 477 K C -2.167 174.432 176.600 -0.002 0.000 1.004 477 K CA -1.742 54.547 56.287 0.003 0.000 0.919 477 K CB 0.595 33.091 32.500 -0.007 0.000 1.045 477 K HN 0.338 nan 8.250 nan 0.000 0.471 478 P HA 0.110 nan 4.420 nan 0.000 0.269 478 P C -0.206 177.057 177.300 -0.062 0.000 1.215 478 P CA -0.041 63.034 63.100 -0.041 0.000 0.780 478 P CB 0.618 32.266 31.700 -0.085 0.000 0.898 479 R N 0.179 120.645 120.500 -0.057 0.000 2.282 479 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 479 R C 0.119 176.372 176.300 -0.079 0.000 0.909 479 R CA 0.176 56.249 56.100 -0.045 0.000 1.039 479 R CB 0.039 30.346 30.300 0.011 0.000 1.015 479 R HN 0.492 nan 8.270 nan 0.000 0.513 480 N N -0.013 118.625 118.700 -0.104 0.000 2.477 480 N HA 0.177 4.916 4.740 -0.000 0.000 0.284 480 N C -1.066 174.351 175.510 -0.156 0.000 1.182 480 N CA -0.295 52.704 53.050 -0.085 0.000 0.949 480 N CB 0.562 38.993 38.487 -0.093 0.000 1.204 480 N HN -0.076 nan 8.380 nan 0.000 0.526 481 Y N 0.260 120.544 120.300 -0.027 0.000 2.320 481 Y HA 0.327 4.876 4.550 -0.000 0.000 0.334 481 Y C 0.449 176.312 175.900 -0.061 0.000 1.055 481 Y CA -0.037 58.060 58.100 -0.004 0.000 1.143 481 Y CB 1.073 39.506 38.460 -0.045 0.000 1.193 481 Y HN 0.196 nan 8.280 nan 0.000 0.477 482 E N 1.722 121.950 120.200 0.048 0.000 2.408 482 E HA 0.826 5.176 4.350 -0.000 0.000 0.275 482 E C -1.458 174.946 176.600 -0.327 0.000 0.935 482 E CA -1.113 55.183 56.400 -0.173 0.000 0.775 482 E CB 2.505 32.002 29.700 -0.337 0.000 1.277 482 E HN 0.557 nan 8.360 nan 0.000 0.455 483 A N 0.226 122.773 122.820 -0.456 0.000 2.547 483 A HA 0.859 5.178 4.320 -0.000 0.000 0.297 483 A C -0.580 176.619 177.584 -0.640 0.000 1.056 483 A CA -0.001 51.620 52.037 -0.692 0.000 0.688 483 A CB 2.133 20.738 19.000 -0.660 0.000 1.282 483 A HN 0.623 nan 8.150 nan 0.000 0.400 484 G N -1.057 107.263 108.800 -0.800 0.000 2.606 484 G HA2 0.700 4.659 3.960 -0.000 0.000 0.300 484 G HA3 0.700 4.659 3.960 -0.000 0.000 0.300 484 G C -1.772 172.805 174.900 -0.538 0.000 1.360 484 G CA 0.067 44.819 45.100 -0.581 0.000 0.783 484 G HN 1.898 nan 8.290 nan 0.000 0.484 485 V N -0.007 119.728 119.914 -0.300 0.000 2.588 485 V HA 0.783 4.902 4.120 -0.000 0.000 0.304 485 V C -1.307 174.839 176.094 0.088 0.000 1.042 485 V CA -0.872 61.308 62.300 -0.200 0.000 0.877 485 V CB 1.447 32.951 31.823 -0.531 0.000 0.996 485 V HN 0.932 nan 8.190 nan 0.000 0.425 486 L N 7.578 128.874 121.223 0.122 0.000 2.296 486 L HA 0.650 4.989 4.340 -0.000 0.000 0.286 486 L C -1.532 175.524 176.870 0.309 0.000 1.023 486 L CA -0.036 54.985 54.840 0.302 0.000 0.812 486 L CB 1.453 43.673 42.059 0.268 0.000 1.223 486 L HN 0.665 nan 8.230 nan 0.000 0.421 487 Y N 4.659 125.160 120.300 0.336 0.000 2.331 487 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 487 Y C -0.209 175.872 175.900 0.303 0.000 0.976 487 Y CA -0.279 57.997 58.100 0.293 0.000 1.137 487 Y CB 0.798 39.421 38.460 0.272 0.000 1.172 487 Y HN 0.538 nan 8.280 nan 0.000 0.478 488 H N 1.664 120.889 119.070 0.258 0.000 2.589 488 H HA 0.265 4.821 4.556 -0.000 0.000 0.351 488 H C 0.492 175.901 175.328 0.134 0.000 1.074 488 H CA -0.321 55.859 56.048 0.221 0.000 1.203 488 H CB 2.164 32.006 29.762 0.133 0.000 1.558 488 H HN 0.678 nan 8.280 nan 0.000 0.522 489 S N 3.390 119.184 115.700 0.156 0.000 2.380 489 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 489 S C 1.659 176.396 174.600 0.229 0.000 1.043 489 S CA 1.304 59.590 58.200 0.145 0.000 1.038 489 S CB 0.038 63.265 63.200 0.044 0.000 0.872 489 S HN 0.628 nan 8.310 nan 0.000 0.456 490 R N 0.382 121.127 120.500 0.409 0.000 2.328 490 R HA 0.195 4.535 4.340 -0.000 0.000 0.200 490 R C 1.600 177.959 176.300 0.099 0.000 0.983 490 R CA 0.210 56.423 56.100 0.189 0.000 1.062 490 R CB 0.057 30.433 30.300 0.126 0.000 0.956 490 R HN 0.238 nan 8.270 nan 0.000 0.479 491 R N -0.034 120.547 120.500 0.136 0.000 2.344 491 R HA 0.236 4.576 4.340 -0.000 0.000 0.209 491 R C 0.325 176.675 176.300 0.084 0.000 0.886 491 R CA -0.003 56.144 56.100 0.077 0.000 1.040 491 R CB 0.538 30.882 30.300 0.073 0.000 1.114 491 R HN 0.088 nan 8.270 nan 0.000 0.547 492 L N 1.472 122.752 121.223 0.095 0.000 2.397 492 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 492 L C 0.425 177.346 176.870 0.086 0.000 1.148 492 L CA -0.536 54.356 54.840 0.087 0.000 0.825 492 L CB 0.972 43.063 42.059 0.052 0.000 1.117 492 L HN -0.006 nan 8.230 nan 0.000 0.456 493 A N 2.671 125.546 122.820 0.092 0.000 2.409 493 A HA 0.176 4.496 4.320 -0.000 0.000 0.267 493 A C 0.580 178.213 177.584 0.081 0.000 1.127 493 A CA -0.197 51.886 52.037 0.077 0.000 0.795 493 A CB -0.479 18.563 19.000 0.069 0.000 1.061 493 A HN 0.988 nan 8.150 nan 0.000 0.502 494 N N 1.703 120.442 118.700 0.064 0.000 2.689 494 N HA -0.181 4.559 4.740 -0.000 0.000 0.263 494 N C 0.307 175.861 175.510 0.074 0.000 0.987 494 N CA 0.947 54.033 53.050 0.059 0.000 0.782 494 N CB -0.389 38.128 38.487 0.049 0.000 0.903 494 N HN 0.771 nan 8.380 nan 0.000 0.547 495 T N -1.484 113.120 114.554 0.082 0.000 3.105 495 T HA 0.114 4.464 4.350 -0.000 0.000 0.257 495 T C 1.001 175.745 174.700 0.072 0.000 0.949 495 T CA 0.163 62.324 62.100 0.102 0.000 0.959 495 T CB 0.555 69.516 68.868 0.154 0.000 1.205 495 T HN 0.305 nan 8.240 nan 0.000 0.496 496 R N 0.248 120.783 120.500 0.058 0.000 3.928 496 R HA -0.122 4.218 4.340 -0.000 0.000 0.417 496 R C -0.230 176.088 176.300 0.029 0.000 0.647 496 R CA 1.507 57.634 56.100 0.044 0.000 1.610 496 R CB -1.641 28.680 30.300 0.034 0.000 2.164 496 R HN 0.353 nan 8.270 nan 0.000 0.406 497 K N 0.750 121.165 120.400 0.025 0.000 2.498 497 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 497 K C -0.571 176.018 176.600 -0.018 0.000 0.933 497 K CA -0.829 55.455 56.287 -0.005 0.000 0.806 497 K CB 2.851 35.343 32.500 -0.012 0.000 1.301 497 K HN -0.074 nan 8.250 nan 0.000 0.432 498 V N 2.718 122.596 119.914 -0.061 0.000 2.455 498 V HA 0.149 4.269 4.120 -0.000 0.000 0.273 498 V C 0.632 176.750 176.094 0.039 0.000 1.045 498 V CA -0.349 61.890 62.300 -0.103 0.000 0.976 498 V CB 0.657 32.452 31.823 -0.047 0.000 0.993 498 V HN 0.870 nan 8.190 nan 0.000 0.475 499 T N 2.103 116.831 114.554 0.290 0.000 2.889 499 T HA 0.544 4.894 4.350 -0.000 0.000 0.291 499 T C -0.361 174.334 174.700 -0.009 0.000 0.995 499 T CA -0.657 61.518 62.100 0.126 0.000 1.092 499 T CB 1.360 70.294 68.868 0.110 0.000 0.954 499 T HN 0.739 nan 8.240 nan 0.000 0.506 500 C N 3.967 123.197 119.300 -0.118 0.000 2.783 500 C HA 0.867 5.327 4.460 -0.000 0.000 0.312 500 C C -0.580 174.249 174.990 -0.267 0.000 1.182 500 C CA -0.747 58.125 59.018 -0.244 0.000 1.432 500 C CB 0.990 28.566 27.740 -0.274 0.000 1.933 500 C HN 1.355 nan 8.230 nan 0.000 0.473 501 R N 2.253 122.530 120.500 -0.373 0.000 2.855 501 R HA 0.791 5.131 4.340 -0.000 0.000 0.266 501 R C -1.066 174.934 176.300 -0.500 0.000 1.034 501 R CA -0.359 55.530 56.100 -0.352 0.000 0.944 501 R CB 1.514 31.642 30.300 -0.287 0.000 1.219 501 R HN 0.596 nan 8.270 nan 0.000 0.474 502 T N 0.294 114.611 114.554 -0.393 0.000 2.829 502 T HA 0.324 4.674 4.350 -0.000 0.000 0.282 502 T C 0.392 174.916 174.700 -0.292 0.000 0.990 502 T CA -0.736 61.118 62.100 -0.411 0.000 1.028 502 T CB 0.372 69.084 68.868 -0.260 0.000 0.951 502 T HN 0.492 nan 8.240 nan 0.000 0.460 503 F N 2.131 121.955 119.950 -0.209 0.000 2.333 503 F HA -0.048 4.478 4.527 -0.000 0.000 0.300 503 F C 2.879 178.620 175.800 -0.097 0.000 1.083 503 F CA 1.156 59.079 58.000 -0.129 0.000 1.395 503 F CB -0.149 38.789 39.000 -0.104 0.000 1.056 503 F HN 0.727 nan 8.300 nan 0.000 0.529 504 T N -1.976 112.616 114.554 0.063 0.000 3.077 504 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 504 T C 1.584 176.287 174.700 0.004 0.000 1.146 504 T CA 0.852 62.965 62.100 0.022 0.000 1.091 504 T CB -0.292 68.571 68.868 -0.007 0.000 0.892 504 T HN 0.309 nan 8.240 nan 0.000 0.533 505 R N 0.223 120.719 120.500 -0.007 0.000 2.437 505 R HA 0.265 4.605 4.340 -0.000 0.000 0.257 505 R C -0.173 176.125 176.300 -0.004 0.000 0.927 505 R CA -0.390 55.700 56.100 -0.017 0.000 1.078 505 R CB 0.326 30.601 30.300 -0.042 0.000 1.161 505 R HN 0.352 nan 8.270 nan 0.000 0.529 515 T N -2.914 111.555 114.554 -0.142 0.000 2.907 515 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 515 T C 0.807 175.412 174.700 -0.158 0.000 1.066 515 T CA -0.513 61.480 62.100 -0.178 0.000 1.012 515 T CB 1.429 70.201 68.868 -0.161 0.000 1.184 515 T HN 0.276 nan 8.240 nan 0.000 0.522 516 H N -0.559 118.492 119.070 -0.030 0.000 2.357 516 H HA 0.284 4.839 4.556 -0.000 0.000 0.301 516 H C 0.659 175.911 175.328 -0.126 0.000 1.082 516 H CA 1.436 57.497 56.048 0.021 0.000 1.342 516 H CB 0.081 29.878 29.762 0.059 0.000 1.389 516 H HN 0.280 nan 8.280 nan 0.000 0.511 517 V N -0.163 119.625 119.914 -0.211 0.000 2.769 517 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 517 V C -0.482 175.214 176.094 -0.663 0.000 1.061 517 V CA -0.819 61.101 62.300 -0.633 0.000 0.931 517 V CB 1.910 33.299 31.823 -0.724 0.000 1.010 517 V HN 0.348 nan 8.190 nan 0.000 0.433 518 A N 2.998 125.259 122.820 -0.931 0.000 2.374 518 A HA 0.908 5.227 4.320 -0.000 0.000 0.305 518 A C -0.817 176.088 177.584 -1.132 0.000 1.053 518 A CA -0.573 50.833 52.037 -1.052 0.000 0.726 518 A CB 1.870 20.095 19.000 -1.292 0.000 1.229 518 A HN 1.455 nan 8.150 nan 0.000 0.431 519 V N 0.458 119.681 119.914 -1.151 0.000 2.815 519 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 519 V C -2.149 173.584 176.094 -0.602 0.000 1.064 519 V CA -1.876 59.737 62.300 -1.145 0.000 0.952 519 V CB 1.836 32.439 31.823 -2.033 0.000 1.020 519 V HN 0.633 nan 8.190 nan 0.000 0.439 520 P HA 0.030 nan 4.420 nan 0.000 0.222 520 P C 0.550 177.834 177.300 -0.026 0.000 1.153 520 P CA 0.655 63.805 63.100 0.084 0.000 0.798 520 P CB -0.042 31.790 31.700 0.220 0.000 0.796 521 F N 1.156 121.076 119.950 -0.050 0.000 2.406 521 F HA 0.445 4.971 4.527 -0.000 0.000 0.327 521 F C 1.034 176.777 175.800 -0.095 0.000 1.153 521 F CA -1.204 56.753 58.000 -0.073 0.000 1.218 521 F CB -1.208 37.736 39.000 -0.094 0.000 1.215 521 F HN -0.260 nan 8.300 nan 0.000 0.570 522 T N 0.405 115.057 114.554 0.163 0.000 2.898 522 T HA 0.477 4.827 4.350 -0.000 0.000 0.301 522 T C -0.526 174.236 174.700 0.103 0.000 1.049 522 T CA -0.712 61.429 62.100 0.069 0.000 1.095 522 T CB 0.739 69.645 68.868 0.064 0.000 0.976 522 T HN 0.664 nan 8.240 nan 0.000 0.539 523 L N 3.722 124.957 121.223 0.021 0.000 2.372 523 L HA 0.434 4.773 4.340 -0.000 0.000 0.273 523 L C -2.040 174.847 176.870 0.029 0.000 0.989 523 L CA -2.265 52.596 54.840 0.035 0.000 0.841 523 L CB 2.343 44.374 42.059 -0.046 0.000 1.225 523 L HN 0.613 nan 8.230 nan 0.000 0.414 524 P HA 0.236 nan 4.420 nan 0.000 0.277 524 P C -0.678 176.713 177.300 0.151 0.000 1.271 524 P CA -0.347 62.826 63.100 0.122 0.000 0.795 524 P CB 1.568 33.338 31.700 0.117 0.000 1.101 525 V N -2.076 117.958 119.914 0.199 0.000 2.834 525 V HA 0.559 4.678 4.120 -0.000 0.000 0.313 525 V C 0.282 176.586 176.094 0.350 0.000 1.060 525 V CA -1.001 61.439 62.300 0.233 0.000 0.989 525 V CB 0.897 32.829 31.823 0.183 0.000 1.041 525 V HN 0.293 nan 8.190 nan 0.000 0.459 526 I N 3.465 124.236 120.570 0.335 0.000 2.412 526 I HA 0.452 4.622 4.170 -0.000 0.000 0.296 526 I C -2.265 174.027 176.117 0.291 0.000 0.987 526 I CA -2.259 59.222 61.300 0.302 0.000 1.180 526 I CB 2.385 40.482 38.000 0.161 0.000 1.340 526 I HN 0.514 nan 8.210 nan 0.000 0.455 527 P HA -0.020 nan 4.420 nan 0.000 0.271 527 P C -1.006 176.285 177.300 -0.015 0.000 1.218 527 P CA -0.063 62.816 63.100 -0.368 0.000 0.780 527 P CB 0.413 31.913 31.700 -0.332 0.000 0.901 528 Y N 1.005 121.179 120.300 -0.210 0.000 2.712 528 Y HA -0.040 4.510 4.550 -0.000 0.000 0.333 528 Y C 1.455 177.330 175.900 -0.042 0.000 1.225 528 Y CA 0.313 58.387 58.100 -0.044 0.000 1.499 528 Y CB -0.345 38.141 38.460 0.043 0.000 1.288 528 Y HN 0.352 nan 8.280 nan 0.000 0.575 529 D N 4.399 124.842 120.400 0.071 0.000 2.352 529 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 529 D C 0.783 177.120 176.300 0.062 0.000 1.224 529 D CA 0.115 54.138 54.000 0.038 0.000 0.879 529 D CB 0.461 41.262 40.800 0.002 0.000 1.057 529 D HN 0.641 nan 8.370 nan 0.000 0.491 530 L N 3.040 124.301 121.223 0.063 0.000 2.551 530 L HA -0.137 4.203 4.340 -0.000 0.000 0.230 530 L C 2.119 179.017 176.870 0.047 0.000 1.163 530 L CA 0.745 55.623 54.840 0.062 0.000 0.826 530 L CB -0.278 41.799 42.059 0.031 0.000 0.943 530 L HN 0.412 nan 8.230 nan 0.000 0.452 531 A N -0.633 122.208 122.820 0.035 0.000 2.081 531 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 531 A C 1.892 179.497 177.584 0.035 0.000 1.158 531 A CA 0.866 52.921 52.037 0.030 0.000 0.724 531 A CB 0.129 19.141 19.000 0.020 0.000 0.826 531 A HN 0.464 nan 8.150 nan 0.000 0.463 532 E N -1.117 119.103 120.200 0.033 0.000 2.640 532 E HA 0.033 4.383 4.350 -0.000 0.000 0.197 532 E C -0.921 175.694 176.600 0.025 0.000 0.925 532 E CA -0.355 56.064 56.400 0.032 0.000 1.604 532 E CB 0.362 30.072 29.700 0.016 0.000 1.769 532 E HN 0.336 nan 8.360 nan 0.000 0.965 533 D N 2.084 122.477 120.400 -0.011 0.000 2.424 533 D HA 0.220 4.860 4.640 -0.000 0.000 0.244 533 D C -0.233 176.097 176.300 0.051 0.000 1.134 533 D CA 0.845 54.775 54.000 -0.116 0.000 0.881 533 D CB 1.167 41.724 40.800 -0.406 0.000 1.191 533 D HN -0.072 nan 8.370 nan 0.000 0.445 534 E N 0.338 120.578 120.200 0.066 0.000 2.314 534 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 534 E C -1.221 175.589 176.600 0.350 0.000 0.884 534 E CA -0.601 55.975 56.400 0.294 0.000 0.753 534 E CB 1.323 31.168 29.700 0.242 0.000 1.213 534 E HN 0.344 nan 8.360 nan 0.000 0.432 535 C N 3.474 123.050 119.300 0.459 0.000 2.653 535 C HA 0.190 4.650 4.460 -0.000 0.000 0.421 535 C C 0.438 175.761 174.990 0.555 0.000 1.334 535 C CA -0.450 58.887 59.018 0.531 0.000 1.885 535 C CB -1.059 26.885 27.740 0.339 0.000 2.645 535 C HN 0.677 nan 8.230 nan 0.000 0.601 536 F N 3.539 123.838 119.950 0.582 0.000 2.578 536 F HA 0.292 4.819 4.527 -0.000 0.000 0.381 536 F C 0.422 176.501 175.800 0.465 0.000 1.069 536 F CA -0.209 58.090 58.000 0.497 0.000 1.231 536 F CB 0.187 39.537 39.000 0.583 0.000 1.086 536 F HN 0.635 nan 8.300 nan 0.000 0.564 537 C N 9.347 128.223 119.300 -0.706 0.000 2.321 537 C HA 0.406 4.866 4.460 -0.000 0.000 0.323 537 C C -0.109 174.299 174.990 -0.971 0.000 1.191 537 C CA -1.191 57.388 59.018 -0.733 0.000 1.455 537 C CB -0.813 26.427 27.740 -0.832 0.000 2.083 537 C HN 0.884 nan 8.230 nan 0.000 0.442 538 L N 5.558 126.358 121.223 -0.704 0.000 2.628 538 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 538 L C 1.519 178.238 176.870 -0.252 0.000 1.209 538 L CA 0.303 54.923 54.840 -0.366 0.000 0.930 538 L CB 1.011 43.069 42.059 -0.002 0.000 1.183 538 L HN 0.979 nan 8.230 nan 0.000 0.492 539 A N 3.995 126.695 122.820 -0.200 0.000 2.119 539 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 539 A C 1.254 178.809 177.584 -0.048 0.000 1.152 539 A CA 0.129 52.083 52.037 -0.140 0.000 0.708 539 A CB -0.134 18.791 19.000 -0.124 0.000 0.805 539 A HN 0.622 nan 8.150 nan 0.000 0.460 540 R N -0.051 120.442 120.500 -0.013 0.000 2.474 540 R HA 0.180 4.520 4.340 -0.000 0.000 0.290 540 R C 0.018 176.384 176.300 0.110 0.000 0.918 540 R CA 1.176 57.299 56.100 0.038 0.000 1.130 540 R CB -1.169 29.164 30.300 0.056 0.000 0.881 540 R HN 0.851 nan 8.270 nan 0.000 0.416 541 H N 0.000 119.053 119.070 -0.029 0.000 2.539 541 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 541 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 541 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 541 H HN 0.000 nan 8.280 nan 0.000 0.496