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 3lx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEIALIGNP NSGKTSLFNL ITGHNQRVGN WPGVTVERKS GLVKKNKDLE DATA SEQUENCE IQDLPGIYSM SPYSPEEKVA RDYLLSQRAD SILNVVDATN LERNLYLTTQ DATA SEQUENCE LIETGIPVTI ALNMIDVLDG QGKKINVDKL SYHLGVPVVA TSALKQTGVD DATA SEQUENCE QVVKKAAHTT TSTVGDLAFP IYDDRLEAAI SQILEVLGNS VPQRSARFYA DATA SEQUENCE IKLFEQDSLV EAELDLSQFQ RKEIEDIIRI TEEIFTEDAE SIVINERYAF DATA SEQUENCE IERVCQMA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 T N 1.593 116.146 114.554 -0.002 0.000 2.812 2 T HA 0.514 4.859 4.350 -0.008 0.000 0.282 2 T C -0.858 173.857 174.700 0.025 0.000 0.990 2 T CA -0.356 61.744 62.100 0.000 0.000 0.960 2 T CB 2.644 71.499 68.868 -0.022 0.000 0.948 2 T HN 0.021 nan 8.240 nan 0.000 0.438 3 E N 3.011 123.237 120.200 0.042 0.000 2.092 3 E HA 0.489 4.834 4.350 -0.008 0.000 0.271 3 E C -1.081 175.576 176.600 0.096 0.000 0.919 3 E CA -0.468 55.982 56.400 0.084 0.000 0.760 3 E CB 0.302 30.064 29.700 0.104 0.000 1.106 3 E HN 0.530 nan 8.360 nan 0.000 0.408 4 I N 3.186 123.819 120.570 0.104 0.000 2.378 4 I HA 0.531 4.697 4.170 -0.008 0.000 0.291 4 I C -0.263 175.938 176.117 0.139 0.000 0.992 4 I CA -1.088 60.275 61.300 0.104 0.000 1.154 4 I CB 1.952 39.998 38.000 0.078 0.000 1.315 4 I HN 0.535 nan 8.210 nan 0.000 0.448 5 A N 6.508 129.419 122.820 0.151 0.000 2.249 5 A HA 0.780 5.095 4.320 -0.008 0.000 0.314 5 A C -0.116 177.526 177.584 0.098 0.000 1.290 5 A CA -0.475 51.654 52.037 0.154 0.000 0.893 5 A CB 0.584 19.738 19.000 0.258 0.000 1.165 5 A HN 0.721 nan 8.150 nan 0.000 0.530 6 L N 3.290 124.562 121.223 0.082 0.000 2.276 6 L HA 0.865 5.200 4.340 -0.008 0.000 0.286 6 L C -0.084 176.793 176.870 0.011 0.000 1.061 6 L CA -0.356 54.523 54.840 0.065 0.000 0.807 6 L CB -0.012 42.118 42.059 0.119 0.000 1.177 6 L HN 0.942 nan 8.230 nan 0.000 0.429 7 I N 1.346 121.923 120.570 0.010 0.000 2.984 7 I HA 0.896 5.061 4.170 -0.008 0.000 0.303 7 I C 0.088 176.198 176.117 -0.012 0.000 1.381 7 I CA 0.106 61.397 61.300 -0.016 0.000 0.988 7 I CB 2.540 40.532 38.000 -0.014 0.000 1.307 7 I HN 1.164 nan 8.210 nan 0.000 0.460 8 G N 3.608 112.386 108.800 -0.036 0.000 2.320 8 G HA2 0.151 4.106 3.960 -0.008 0.000 0.296 8 G HA3 0.151 4.106 3.960 -0.008 0.000 0.296 8 G C -1.943 172.898 174.900 -0.098 0.000 1.306 8 G CA -0.952 44.127 45.100 -0.035 0.000 0.836 8 G HN 0.695 nan 8.290 nan 0.000 0.517 9 N N 1.173 119.809 118.700 -0.107 0.000 2.482 9 N HA 0.384 5.119 4.740 -0.008 0.000 0.260 9 N C -2.503 172.850 175.510 -0.262 0.000 1.236 9 N CA -0.912 51.977 53.050 -0.269 0.000 0.938 9 N CB 0.932 39.345 38.487 -0.124 0.000 1.128 9 N HN 0.138 nan 8.380 nan 0.000 0.448 10 P HA -0.130 nan 4.420 nan 0.000 0.265 10 P C -0.328 176.933 177.300 -0.065 0.000 1.187 10 P CA 0.540 63.517 63.100 -0.205 0.000 0.766 10 P CB 0.280 31.860 31.700 -0.200 0.000 0.820 11 N N 0.555 119.239 118.700 -0.026 0.000 2.740 11 N HA -0.177 4.558 4.740 -0.008 0.000 0.248 11 N C 0.225 175.745 175.510 0.017 0.000 1.062 11 N CA 0.881 53.937 53.050 0.009 0.000 0.704 11 N CB -0.751 37.756 38.487 0.033 0.000 0.968 11 N HN 0.526 nan 8.380 nan 0.000 0.547 12 S N -1.734 113.969 115.700 0.004 0.000 2.539 12 S HA 0.384 4.850 4.470 -0.008 0.000 0.221 12 S C 1.253 175.866 174.600 0.021 0.000 0.987 12 S CA 0.804 59.014 58.200 0.017 0.000 0.929 12 S CB 1.178 64.385 63.200 0.012 0.000 0.832 12 S HN 0.771 nan 8.310 nan 0.000 0.492 13 G N 1.695 110.505 108.800 0.017 0.000 2.135 13 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.183 13 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.183 13 G C 0.805 175.725 174.900 0.034 0.000 1.004 13 G CA 0.180 45.296 45.100 0.026 0.000 0.677 13 G HN 0.276 nan 8.290 nan 0.000 0.512 14 K N 0.153 120.566 120.400 0.021 0.000 1.987 14 K HA -0.126 4.189 4.320 -0.008 0.000 0.216 14 K C 2.567 179.209 176.600 0.071 0.000 1.051 14 K CA 2.162 58.467 56.287 0.029 0.000 0.942 14 K CB -0.937 31.550 32.500 -0.022 0.000 0.722 14 K HN 0.409 nan 8.250 nan 0.000 0.444 15 T N 1.648 116.228 114.554 0.043 0.000 2.699 15 T HA -0.127 4.218 4.350 -0.008 0.000 0.268 15 T C 2.210 176.980 174.700 0.117 0.000 1.036 15 T CA 1.829 63.978 62.100 0.082 0.000 1.147 15 T CB -0.280 68.608 68.868 0.033 0.000 0.862 15 T HN 0.219 nan 8.240 nan 0.000 0.446 16 S N 1.540 117.283 115.700 0.072 0.000 2.359 16 S HA -0.057 4.408 4.470 -0.008 0.000 0.223 16 S C 2.057 176.695 174.600 0.063 0.000 1.039 16 S CA 1.128 59.362 58.200 0.056 0.000 1.042 16 S CB -0.619 62.605 63.200 0.040 0.000 0.915 16 S HN 0.344 nan 8.310 nan 0.000 0.439 17 L N -0.150 121.119 121.223 0.077 0.000 1.994 17 L HA -0.089 4.246 4.340 -0.008 0.000 0.208 17 L C 2.295 179.218 176.870 0.088 0.000 1.071 17 L CA 1.442 56.325 54.840 0.072 0.000 0.745 17 L CB -0.579 41.525 42.059 0.075 0.000 0.892 17 L HN 0.229 nan 8.230 nan 0.000 0.431 18 F N 1.534 121.475 119.950 -0.014 0.000 2.115 18 F HA -0.330 4.192 4.527 -0.008 0.000 0.300 18 F C 2.368 178.148 175.800 -0.034 0.000 1.092 18 F CA 1.931 59.918 58.000 -0.022 0.000 1.245 18 F CB -0.335 38.650 39.000 -0.026 0.000 0.995 18 F HN 0.157 nan 8.300 nan 0.000 0.481 19 N N 0.535 119.251 118.700 0.027 0.000 2.120 19 N HA -0.157 4.578 4.740 -0.008 0.000 0.188 19 N C 1.928 177.368 175.510 -0.117 0.000 1.024 19 N CA 1.733 54.734 53.050 -0.081 0.000 0.852 19 N CB -0.611 37.871 38.487 -0.008 0.000 1.003 19 N HN 0.364 nan 8.380 nan 0.000 0.424 20 L N 0.002 121.185 121.223 -0.066 0.000 2.217 20 L HA 0.029 4.364 4.340 -0.008 0.000 0.211 20 L C 1.838 178.660 176.870 -0.078 0.000 1.107 20 L CA 0.624 55.433 54.840 -0.051 0.000 0.783 20 L CB -0.206 41.843 42.059 -0.017 0.000 0.919 20 L HN 0.086 nan 8.230 nan 0.000 0.442 21 I N -0.678 119.820 120.570 -0.121 0.000 2.400 21 I HA -0.145 4.020 4.170 -0.008 0.000 0.248 21 I C 2.521 178.523 176.117 -0.191 0.000 1.109 21 I CA 1.534 62.756 61.300 -0.130 0.000 1.425 21 I CB -0.309 37.624 38.000 -0.112 0.000 1.094 21 I HN 0.288 nan 8.210 nan 0.000 0.425 22 T N -2.315 112.040 114.554 -0.332 0.000 3.040 22 T HA 0.424 4.769 4.350 -0.008 0.000 0.252 22 T C 1.508 176.071 174.700 -0.227 0.000 1.064 22 T CA 0.466 62.352 62.100 -0.357 0.000 1.110 22 T CB 0.287 68.743 68.868 -0.688 0.000 0.921 22 T HN 0.482 nan 8.240 nan 0.000 0.480 23 G N 1.849 110.531 108.800 -0.196 0.000 2.609 23 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.288 23 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.288 23 G C 0.513 175.338 174.900 -0.126 0.000 1.211 23 G CA 0.428 45.473 45.100 -0.092 0.000 0.963 23 G HN 0.578 nan 8.290 nan 0.000 0.541 24 H N 1.617 120.648 119.070 -0.064 0.000 2.923 24 H HA 0.206 4.758 4.556 -0.008 0.000 0.268 24 H C 1.032 176.336 175.328 -0.040 0.000 1.148 24 H CA -0.081 55.943 56.048 -0.040 0.000 1.146 24 H CB 0.240 29.988 29.762 -0.023 0.000 1.607 24 H HN 0.300 nan 8.280 nan 0.000 0.566 25 N N 2.216 120.919 118.700 0.005 0.000 2.906 25 N HA -0.010 4.725 4.740 -0.008 0.000 0.282 25 N C -0.380 175.106 175.510 -0.039 0.000 1.293 25 N CA 0.429 53.468 53.050 -0.017 0.000 1.059 25 N CB 0.257 38.720 38.487 -0.040 0.000 1.388 25 N HN 0.531 nan 8.380 nan 0.000 0.533 26 Q N 0.165 119.957 119.800 -0.014 0.000 2.309 26 Q HA 0.619 4.954 4.340 -0.008 0.000 0.264 26 Q C 0.101 176.125 176.000 0.041 0.000 1.008 26 Q CA -0.581 55.238 55.803 0.027 0.000 0.853 26 Q CB 1.634 30.401 28.738 0.047 0.000 1.314 26 Q HN 0.278 nan 8.270 nan 0.000 0.448 27 R N 0.958 121.485 120.500 0.045 0.000 2.476 27 R HA 0.597 4.932 4.340 -0.008 0.000 0.305 27 R C -1.105 175.183 176.300 -0.019 0.000 0.965 27 R CA -0.568 55.535 56.100 0.005 0.000 0.867 27 R CB 0.906 31.195 30.300 -0.018 0.000 1.176 27 R HN 0.470 nan 8.270 nan 0.000 0.447 28 V N 2.157 122.055 119.914 -0.026 0.000 2.481 28 V HA 0.939 5.054 4.120 -0.008 0.000 0.286 28 V C 0.940 176.986 176.094 -0.081 0.000 1.042 28 V CA 0.454 62.722 62.300 -0.054 0.000 0.928 28 V CB 1.349 33.156 31.823 -0.026 0.000 0.986 28 V HN 1.247 nan 8.190 nan 0.000 0.462 29 G N 3.787 112.510 108.800 -0.129 0.000 2.510 29 G HA2 0.261 4.216 3.960 -0.008 0.000 0.277 29 G HA3 0.261 4.216 3.960 -0.008 0.000 0.277 29 G C -1.450 173.343 174.900 -0.178 0.000 1.223 29 G CA -0.589 44.428 45.100 -0.139 0.000 0.887 29 G HN 0.459 nan 8.290 nan 0.000 0.485 30 N N -0.248 118.342 118.700 -0.183 0.000 2.399 30 N HA 0.402 5.137 4.740 -0.008 0.000 0.295 30 N C -1.239 174.140 175.510 -0.218 0.000 1.048 30 N CA -0.309 52.660 53.050 -0.136 0.000 0.886 30 N CB 1.761 40.222 38.487 -0.044 0.000 1.185 30 N HN 0.414 nan 8.380 nan 0.000 0.487 31 W N 2.813 124.101 121.300 -0.020 0.000 2.272 31 W HA 0.300 4.955 4.660 -0.008 0.000 0.318 31 W C -1.479 175.040 176.519 -0.000 0.000 1.255 31 W CA -1.377 55.960 57.345 -0.012 0.000 1.200 31 W CB 0.383 29.832 29.460 -0.018 0.000 1.170 31 W HN 0.310 nan 8.180 nan 0.000 0.549 32 P HA -0.006 nan 4.420 nan 0.000 0.263 32 P C 0.773 178.145 177.300 0.120 0.000 1.195 32 P CA 0.991 64.173 63.100 0.136 0.000 0.762 32 P CB 0.456 32.231 31.700 0.126 0.000 0.799 33 G N 1.982 110.832 108.800 0.083 0.000 2.269 33 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.277 33 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.277 33 G C 0.026 174.967 174.900 0.069 0.000 1.008 33 G CA 0.227 45.366 45.100 0.065 0.000 0.774 33 G HN 0.552 nan 8.290 nan 0.000 0.511 34 V N -0.097 119.873 119.914 0.095 0.000 2.680 34 V HA 0.619 4.735 4.120 -0.008 0.000 0.309 34 V C 1.039 177.190 176.094 0.094 0.000 1.052 34 V CA 0.024 62.378 62.300 0.090 0.000 0.908 34 V CB 2.022 33.906 31.823 0.101 0.000 1.001 34 V HN 0.587 nan 8.190 nan 0.000 0.431 35 T N 0.363 114.959 114.554 0.069 0.000 3.418 35 T HA 0.335 4.680 4.350 -0.008 0.000 0.239 35 T C -0.189 174.555 174.700 0.073 0.000 0.905 35 T CA -0.195 61.942 62.100 0.062 0.000 0.929 35 T CB -0.503 68.390 68.868 0.042 0.000 1.121 35 T HN 0.242 nan 8.240 nan 0.000 0.608 36 V N 1.218 121.204 119.914 0.120 0.000 2.495 36 V HA 0.367 4.482 4.120 -0.008 0.000 0.298 36 V C 0.249 176.493 176.094 0.250 0.000 1.031 36 V CA -1.214 61.180 62.300 0.157 0.000 0.871 36 V CB 1.908 33.801 31.823 0.118 0.000 0.988 36 V HN 0.586 nan 8.190 nan 0.000 0.432 37 E N 4.251 124.552 120.200 0.168 0.000 2.384 37 E HA 0.194 4.540 4.350 -0.008 0.000 0.266 37 E C -0.200 176.490 176.600 0.150 0.000 1.012 37 E CA -0.331 56.129 56.400 0.100 0.000 0.901 37 E CB 0.677 30.396 29.700 0.032 0.000 0.967 37 E HN 0.550 nan 8.360 nan 0.000 0.435 38 R N 3.863 124.264 120.500 -0.165 0.000 2.360 38 R HA 0.250 4.586 4.340 -0.008 0.000 0.318 38 R C -1.082 175.013 176.300 -0.340 0.000 0.950 38 R CA -0.648 55.129 56.100 -0.538 0.000 0.837 38 R CB 0.605 30.070 30.300 -1.391 0.000 1.165 38 R HN 0.491 nan 8.270 nan 0.000 0.458 39 K N 1.543 121.793 120.400 -0.250 0.000 2.426 39 K HA 0.634 4.949 4.320 -0.008 0.000 0.251 39 K C -1.318 175.203 176.600 -0.131 0.000 0.941 39 K CA -0.808 55.368 56.287 -0.184 0.000 0.808 39 K CB 2.181 34.595 32.500 -0.143 0.000 1.265 39 K HN 0.580 nan 8.250 nan 0.000 0.432 40 S N -0.141 115.592 115.700 0.054 0.000 2.705 40 S HA 0.945 5.411 4.470 -0.008 0.000 0.280 40 S C -0.445 174.303 174.600 0.248 0.000 1.174 40 S CA -0.504 57.798 58.200 0.170 0.000 0.823 40 S CB 1.553 64.754 63.200 0.003 0.000 1.162 40 S HN 1.297 nan 8.310 nan 0.000 0.487 41 G N -0.372 108.509 108.800 0.136 0.000 2.358 41 G HA2 0.397 4.352 3.960 -0.008 0.000 0.301 41 G HA3 0.397 4.352 3.960 -0.008 0.000 0.301 41 G C -1.791 173.082 174.900 -0.046 0.000 1.539 41 G CA -1.097 44.007 45.100 0.008 0.000 0.893 41 G HN 0.792 nan 8.290 nan 0.000 0.636 42 L N 0.560 121.749 121.223 -0.057 0.000 2.417 42 L HA 0.373 4.708 4.340 -0.008 0.000 0.268 42 L C 0.848 177.665 176.870 -0.088 0.000 1.158 42 L CA -0.887 53.922 54.840 -0.052 0.000 0.819 42 L CB 1.201 43.240 42.059 -0.033 0.000 1.112 42 L HN 0.316 nan 8.230 nan 0.000 0.458 43 V N 2.440 122.316 119.914 -0.064 0.000 2.479 43 V HA -0.087 4.029 4.120 -0.008 0.000 0.281 43 V C 1.384 177.445 176.094 -0.055 0.000 1.031 43 V CA 0.173 62.432 62.300 -0.069 0.000 1.038 43 V CB 0.957 32.758 31.823 -0.036 0.000 0.981 43 V HN 0.846 nan 8.190 nan 0.000 0.478 44 K N 4.332 124.692 120.400 -0.067 0.000 2.089 44 K HA -0.206 4.110 4.320 -0.008 0.000 0.210 44 K C 1.882 178.466 176.600 -0.027 0.000 1.048 44 K CA 2.370 58.629 56.287 -0.047 0.000 0.926 44 K CB -0.260 32.211 32.500 -0.048 0.000 0.714 44 K HN 0.821 nan 8.250 nan 0.000 0.448 45 K N -0.477 119.910 120.400 -0.023 0.000 2.078 45 K HA 0.102 4.417 4.320 -0.008 0.000 0.203 45 K C 1.061 177.658 176.600 -0.006 0.000 1.043 45 K CA 0.748 57.028 56.287 -0.011 0.000 0.960 45 K CB 0.029 32.524 32.500 -0.007 0.000 0.761 45 K HN 0.104 nan 8.250 nan 0.000 0.448 46 N N 1.152 119.849 118.700 -0.005 0.000 2.589 46 N HA 0.064 4.799 4.740 -0.008 0.000 0.232 46 N C 0.175 175.680 175.510 -0.007 0.000 1.015 46 N CA 0.111 53.161 53.050 -0.000 0.000 0.931 46 N CB 1.288 39.781 38.487 0.010 0.000 1.150 46 N HN 0.085 nan 8.380 nan 0.000 0.512 47 K N 1.736 122.131 120.400 -0.008 0.000 2.439 47 K HA -0.052 4.263 4.320 -0.008 0.000 0.197 47 K C 0.989 177.584 176.600 -0.008 0.000 1.041 47 K CA 1.049 57.330 56.287 -0.011 0.000 0.970 47 K CB -0.141 32.353 32.500 -0.010 0.000 0.773 47 K HN 0.452 nan 8.250 nan 0.000 0.479 48 D N -0.194 120.203 120.400 -0.006 0.000 2.355 48 D HA 0.116 4.751 4.640 -0.008 0.000 0.218 48 D C 0.008 176.305 176.300 -0.004 0.000 1.004 48 D CA 0.257 54.254 54.000 -0.006 0.000 0.880 48 D CB 0.044 40.840 40.800 -0.008 0.000 0.911 48 D HN 0.478 nan 8.370 nan 0.000 0.528 49 L N 0.857 122.077 121.223 -0.004 0.000 2.295 49 L HA 0.405 4.740 4.340 -0.008 0.000 0.285 49 L C 0.328 177.201 176.870 0.005 0.000 1.035 49 L CA -0.545 54.296 54.840 0.002 0.000 0.806 49 L CB 1.967 44.028 42.059 0.003 0.000 1.214 49 L HN -0.221 nan 8.230 nan 0.000 0.426 50 E N 3.672 123.885 120.200 0.021 0.000 2.199 50 E HA 0.511 4.857 4.350 -0.008 0.000 0.269 50 E C -1.339 175.297 176.600 0.061 0.000 0.899 50 E CA -0.696 55.723 56.400 0.031 0.000 0.772 50 E CB 2.005 31.727 29.700 0.038 0.000 1.155 50 E HN 0.513 nan 8.360 nan 0.000 0.408 51 I N 3.925 124.540 120.570 0.075 0.000 2.330 51 I HA 0.135 4.301 4.170 -0.008 0.000 0.289 51 I C -0.410 175.839 176.117 0.220 0.000 1.001 51 I CA -0.741 60.648 61.300 0.148 0.000 1.193 51 I CB 1.646 39.736 38.000 0.149 0.000 1.345 51 I HN 0.451 nan 8.210 nan 0.000 0.461 52 Q N 5.679 125.567 119.800 0.148 0.000 2.360 52 Q HA 0.195 4.531 4.340 -0.008 0.000 0.254 52 Q C -0.730 175.268 176.000 -0.003 0.000 0.975 52 Q CA -0.363 55.464 55.803 0.039 0.000 0.912 52 Q CB 1.077 29.768 28.738 -0.078 0.000 1.212 52 Q HN 0.554 nan 8.270 nan 0.000 0.452 53 D N 3.049 123.398 120.400 -0.084 0.000 2.345 53 D HA 0.328 4.964 4.640 -0.008 0.000 0.247 53 D C -0.984 175.253 176.300 -0.104 0.000 1.108 53 D CA -0.056 53.801 54.000 -0.237 0.000 0.894 53 D CB 0.599 40.952 40.800 -0.744 0.000 1.203 53 D HN 0.601 nan 8.370 nan 0.000 0.430 54 L N 3.913 125.077 121.223 -0.098 0.000 2.341 54 L HA 0.507 4.842 4.340 -0.008 0.000 0.267 54 L C -2.054 174.761 176.870 -0.091 0.000 1.009 54 L CA -2.340 52.454 54.840 -0.077 0.000 0.819 54 L CB 1.946 43.944 42.059 -0.102 0.000 1.323 54 L HN 0.376 nan 8.230 nan 0.000 0.425 55 P HA -0.051 nan 4.420 nan 0.000 0.266 55 P C -0.126 177.111 177.300 -0.105 0.000 1.186 55 P CA -0.011 63.034 63.100 -0.092 0.000 0.767 55 P CB 0.378 32.010 31.700 -0.112 0.000 0.820 56 G N 3.161 111.895 108.800 -0.110 0.000 2.389 56 G HA2 0.445 4.401 3.960 -0.008 0.000 0.287 56 G HA3 0.445 4.401 3.960 -0.008 0.000 0.287 56 G C -0.043 174.734 174.900 -0.204 0.000 1.126 56 G CA -0.262 44.744 45.100 -0.156 0.000 1.073 56 G HN 0.545 nan 8.290 nan 0.000 0.429 57 I N -0.129 120.310 120.570 -0.218 0.000 2.689 57 I HA 0.544 4.709 4.170 -0.008 0.000 0.299 57 I C -0.151 175.828 176.117 -0.231 0.000 1.059 57 I CA -1.515 59.678 61.300 -0.178 0.000 1.055 57 I CB 1.898 39.869 38.000 -0.049 0.000 1.243 57 I HN 0.329 nan 8.210 nan 0.000 0.425 58 Y N 2.544 122.882 120.300 0.063 0.000 2.490 58 Y HA 0.226 4.771 4.550 -0.008 0.000 0.285 58 Y C 0.977 176.972 175.900 0.159 0.000 1.117 58 Y CA 0.657 58.813 58.100 0.093 0.000 1.262 58 Y CB 0.192 38.689 38.460 0.063 0.000 1.043 58 Y HN 0.828 nan 8.280 nan 0.000 0.553 59 S N -1.286 114.576 115.700 0.271 0.000 2.586 59 S HA 0.260 4.725 4.470 -0.008 0.000 0.277 59 S C -0.721 173.977 174.600 0.163 0.000 1.131 59 S CA -1.076 57.273 58.200 0.247 0.000 0.848 59 S CB 0.501 63.935 63.200 0.390 0.000 1.091 59 S HN 0.015 nan 8.310 nan 0.000 0.453 60 M N 2.936 122.617 119.600 0.136 0.000 3.593 60 M HA 0.193 4.668 4.480 -0.008 0.000 0.204 60 M C 0.813 177.175 176.300 0.102 0.000 1.569 60 M CA 0.021 55.395 55.300 0.124 0.000 1.694 60 M CB -1.721 31.008 32.600 0.215 0.000 1.149 60 M HN 0.832 nan 8.290 nan 0.000 0.552 61 S N 2.084 117.846 115.700 0.104 0.000 2.652 61 S HA 0.503 4.968 4.470 -0.008 0.000 0.270 61 S C -1.770 172.826 174.600 -0.005 0.000 1.243 61 S CA -1.010 57.243 58.200 0.089 0.000 0.999 61 S CB 1.193 64.517 63.200 0.206 0.000 0.973 61 S HN 0.388 nan 8.310 nan 0.000 0.544 62 P HA 0.189 nan 4.420 nan 0.000 0.256 62 P C -0.153 176.909 177.300 -0.397 0.000 1.384 62 P CA 0.152 63.072 63.100 -0.302 0.000 0.879 62 P CB -0.293 31.161 31.700 -0.410 0.000 1.403 63 Y N 0.929 121.238 120.300 0.014 0.000 2.226 63 Y HA 0.032 4.579 4.550 -0.005 0.000 0.281 63 Y C 1.825 177.730 175.900 0.008 0.000 1.107 63 Y CA 0.693 58.799 58.100 0.010 0.000 1.109 63 Y CB -1.124 37.342 38.460 0.010 0.000 1.047 63 Y HN -0.110 nan 8.280 nan 0.000 0.494 64 S N 3.126 118.931 115.700 0.175 0.000 2.564 64 S HA 0.068 4.533 4.470 -0.008 0.000 0.278 64 S C -1.768 172.856 174.600 0.040 0.000 1.333 64 S CA -1.148 57.109 58.200 0.094 0.000 1.048 64 S CB 0.946 64.197 63.200 0.085 0.000 0.900 64 S HN 0.126 nan 8.310 nan 0.000 0.505 65 P HA -0.103 nan 4.420 nan 0.000 0.221 65 P C 0.739 178.007 177.300 -0.053 0.000 1.145 65 P CA 1.089 64.182 63.100 -0.011 0.000 0.795 65 P CB 0.067 31.769 31.700 0.004 0.000 0.775 66 E N 0.338 120.514 120.200 -0.040 0.000 2.150 66 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 66 E C 1.917 178.453 176.600 -0.106 0.000 0.985 66 E CA 1.085 57.438 56.400 -0.078 0.000 0.814 66 E CB -0.465 29.212 29.700 -0.039 0.000 0.752 66 E HN 0.474 nan 8.360 nan 0.000 0.466 67 E N -0.456 119.712 120.200 -0.054 0.000 2.318 67 E HA -0.014 4.331 4.350 -0.008 0.000 0.193 67 E C 2.145 178.706 176.600 -0.065 0.000 0.998 67 E CA 0.915 57.290 56.400 -0.041 0.000 0.859 67 E CB 0.109 29.822 29.700 0.022 0.000 0.812 67 E HN 0.212 nan 8.360 nan 0.000 0.492 68 K N 0.989 121.343 120.400 -0.076 0.000 2.116 68 K HA -0.008 4.307 4.320 -0.008 0.000 0.203 68 K C 2.076 178.587 176.600 -0.149 0.000 1.052 68 K CA 0.919 57.157 56.287 -0.082 0.000 0.952 68 K CB -0.968 31.496 32.500 -0.059 0.000 0.729 68 K HN -0.048 nan 8.250 nan 0.000 0.446 69 V N 1.051 120.820 119.914 -0.242 0.000 2.261 69 V HA -0.219 3.896 4.120 -0.008 0.000 0.246 69 V C 2.930 178.739 176.094 -0.475 0.000 1.047 69 V CA 2.097 64.111 62.300 -0.478 0.000 1.015 69 V CB -0.653 30.730 31.823 -0.733 0.000 0.642 69 V HN 0.667 nan 8.190 nan 0.000 0.446 70 A N -0.444 122.175 122.820 -0.335 0.000 1.898 70 A HA -0.232 4.083 4.320 -0.008 0.000 0.216 70 A C 2.417 179.918 177.584 -0.139 0.000 1.181 70 A CA 1.926 53.831 52.037 -0.220 0.000 0.620 70 A CB -0.578 18.331 19.000 -0.151 0.000 0.819 70 A HN 0.446 nan 8.150 nan 0.000 0.442 71 R N -0.332 120.092 120.500 -0.127 0.000 2.080 71 R HA -0.184 4.151 4.340 -0.008 0.000 0.236 71 R C 1.567 177.772 176.300 -0.158 0.000 1.137 71 R CA 2.062 58.080 56.100 -0.136 0.000 0.943 71 R CB -0.443 29.834 30.300 -0.038 0.000 0.846 71 R HN 0.466 nan 8.270 nan 0.000 0.431 72 D N -0.568 119.767 120.400 -0.109 0.000 2.097 72 D HA -0.199 4.436 4.640 -0.008 0.000 0.195 72 D C 1.620 177.885 176.300 -0.057 0.000 0.989 72 D CA 1.223 55.180 54.000 -0.071 0.000 0.827 72 D CB -0.546 40.225 40.800 -0.048 0.000 0.966 72 D HN 0.287 nan 8.370 nan 0.000 0.456 73 Y N 1.210 121.405 120.300 -0.174 0.000 2.128 73 Y HA -0.146 4.402 4.550 -0.003 0.000 0.284 73 Y C 2.062 177.910 175.900 -0.086 0.000 1.154 73 Y CA 1.420 59.459 58.100 -0.101 0.000 1.149 73 Y CB -0.330 38.050 38.460 -0.134 0.000 0.976 73 Y HN -0.071 nan 8.280 nan 0.000 0.505 74 L N -0.613 120.539 121.223 -0.118 0.000 2.376 74 L HA -0.143 4.193 4.340 -0.008 0.000 0.219 74 L C 1.319 178.019 176.870 -0.283 0.000 1.133 74 L CA 0.351 55.066 54.840 -0.207 0.000 0.816 74 L CB -0.253 41.712 42.059 -0.157 0.000 0.933 74 L HN 0.253 nan 8.230 nan 0.000 0.449 75 L N -1.232 119.829 121.223 -0.271 0.000 2.640 75 L HA 0.058 4.393 4.340 -0.008 0.000 0.230 75 L C 2.318 179.118 176.870 -0.118 0.000 1.123 75 L CA 0.775 55.482 54.840 -0.221 0.000 0.900 75 L CB 0.021 41.932 42.059 -0.247 0.000 1.146 75 L HN 0.154 nan 8.230 nan 0.000 0.484 76 S N -1.178 114.423 115.700 -0.165 0.000 2.562 76 S HA 0.059 4.524 4.470 -0.008 0.000 0.221 76 S C 1.309 175.821 174.600 -0.147 0.000 0.975 76 S CA 0.670 58.792 58.200 -0.130 0.000 0.918 76 S CB -0.392 62.728 63.200 -0.134 0.000 0.772 76 S HN 0.498 nan 8.310 nan 0.000 0.531 77 Q N -0.481 119.206 119.800 -0.188 0.000 2.475 77 Q HA -0.260 4.076 4.340 -0.008 0.000 0.280 77 Q C 1.232 177.134 176.000 -0.163 0.000 1.234 77 Q CA 1.464 57.175 55.803 -0.152 0.000 0.873 77 Q CB -3.169 25.524 28.738 -0.076 0.000 1.256 77 Q HN 0.655 nan 8.270 nan 0.000 0.475 78 R N -1.221 119.109 120.500 -0.284 0.000 2.100 78 R HA 0.535 4.871 4.340 -0.008 0.000 0.220 78 R C 1.653 177.867 176.300 -0.143 0.000 1.091 78 R CA 1.149 57.119 56.100 -0.217 0.000 0.986 78 R CB -0.304 29.837 30.300 -0.266 0.000 0.888 78 R HN 1.678 nan 8.270 nan 0.000 0.444 79 A N 1.730 124.413 122.820 -0.228 0.000 2.409 79 A HA 0.220 4.535 4.320 -0.008 0.000 0.262 79 A C 0.322 177.891 177.584 -0.024 0.000 1.113 79 A CA -0.335 51.688 52.037 -0.023 0.000 0.790 79 A CB 0.245 19.281 19.000 0.059 0.000 1.046 79 A HN 0.326 nan 8.150 nan 0.000 0.496 80 D N 0.516 120.923 120.400 0.012 0.000 2.289 80 D HA 0.055 4.690 4.640 -0.008 0.000 0.207 80 D C 0.478 176.781 176.300 0.004 0.000 0.966 80 D CA 1.436 55.436 54.000 -0.000 0.000 0.868 80 D CB 0.458 41.259 40.800 0.001 0.000 0.943 80 D HN 0.450 nan 8.370 nan 0.000 0.514 81 S N -0.640 115.076 115.700 0.025 0.000 2.570 81 S HA 0.542 5.007 4.470 -0.008 0.000 0.270 81 S C -1.776 172.854 174.600 0.050 0.000 1.149 81 S CA -0.744 57.474 58.200 0.029 0.000 0.837 81 S CB 1.189 64.408 63.200 0.031 0.000 1.124 81 S HN -0.053 nan 8.310 nan 0.000 0.465 82 I N 3.346 123.940 120.570 0.039 0.000 2.410 82 I HA 0.410 4.576 4.170 -0.008 0.000 0.286 82 I C -1.067 175.077 176.117 0.045 0.000 1.009 82 I CA -0.744 60.585 61.300 0.048 0.000 1.111 82 I CB 1.745 39.763 38.000 0.029 0.000 1.262 82 I HN 0.457 nan 8.210 nan 0.000 0.443 83 L N 7.828 129.084 121.223 0.056 0.000 2.287 83 L HA 0.354 4.689 4.340 -0.008 0.000 0.280 83 L C -0.067 176.832 176.870 0.048 0.000 1.055 83 L CA 0.127 54.999 54.840 0.053 0.000 0.863 83 L CB 0.330 42.427 42.059 0.063 0.000 1.245 83 L HN 0.527 nan 8.230 nan 0.000 0.432 84 N N 3.922 122.646 118.700 0.041 0.000 2.408 84 N HA 0.214 4.949 4.740 -0.008 0.000 0.257 84 N C -0.941 174.593 175.510 0.039 0.000 1.064 84 N CA -0.550 52.522 53.050 0.038 0.000 0.952 84 N CB 0.929 39.439 38.487 0.038 0.000 1.093 84 N HN 0.429 nan 8.380 nan 0.000 0.490 85 V N 4.419 124.353 119.914 0.034 0.000 2.427 85 V HA 0.175 4.290 4.120 -0.008 0.000 0.268 85 V C 0.222 176.337 176.094 0.035 0.000 1.046 85 V CA -0.374 61.947 62.300 0.034 0.000 0.970 85 V CB 1.007 32.848 31.823 0.030 0.000 1.001 85 V HN 0.345 nan 8.190 nan 0.000 0.476 86 V N 3.991 123.931 119.914 0.043 0.000 2.495 86 V HA 0.335 4.450 4.120 -0.008 0.000 0.298 86 V C -0.245 175.880 176.094 0.051 0.000 1.031 86 V CA -0.745 61.587 62.300 0.053 0.000 0.871 86 V CB 2.139 33.999 31.823 0.061 0.000 0.988 86 V HN 0.919 nan 8.190 nan 0.000 0.432 87 D N 3.561 123.995 120.400 0.057 0.000 2.343 87 D HA 0.407 5.043 4.640 -0.008 0.000 0.255 87 D C 0.949 177.283 176.300 0.057 0.000 1.187 87 D CA 0.436 54.469 54.000 0.055 0.000 0.875 87 D CB 1.938 42.774 40.800 0.061 0.000 1.136 87 D HN 0.595 nan 8.370 nan 0.000 0.469 88 A N 3.106 125.955 122.820 0.048 0.000 1.902 88 A HA -0.176 4.140 4.320 -0.008 0.000 0.217 88 A C 2.131 179.742 177.584 0.045 0.000 1.181 88 A CA 2.193 54.258 52.037 0.046 0.000 0.623 88 A CB -1.128 17.895 19.000 0.038 0.000 0.818 88 A HN 0.715 nan 8.150 nan 0.000 0.443 89 T N -2.167 112.413 114.554 0.042 0.000 2.788 89 T HA -0.136 4.209 4.350 -0.008 0.000 0.268 89 T C 1.032 175.758 174.700 0.045 0.000 1.044 89 T CA 1.559 63.682 62.100 0.039 0.000 1.139 89 T CB -0.340 68.549 68.868 0.035 0.000 0.867 89 T HN 0.359 nan 8.240 nan 0.000 0.454 90 N N 0.573 119.307 118.700 0.056 0.000 2.806 90 N HA 0.245 4.980 4.740 -0.008 0.000 0.315 90 N C 0.653 176.214 175.510 0.084 0.000 1.738 90 N CA -0.470 52.620 53.050 0.067 0.000 0.993 90 N CB 0.260 38.792 38.487 0.075 0.000 1.324 90 N HN 0.240 nan 8.380 nan 0.000 0.493 91 L N 1.152 122.420 121.223 0.076 0.000 2.042 91 L HA -0.059 4.276 4.340 -0.008 0.000 0.210 91 L C 2.188 179.126 176.870 0.113 0.000 1.076 91 L CA 2.697 57.589 54.840 0.086 0.000 0.749 91 L CB -0.825 41.276 42.059 0.069 0.000 0.893 91 L HN 0.441 nan 8.230 nan 0.000 0.432 92 E N -0.137 120.129 120.200 0.111 0.000 2.023 92 E HA -0.270 4.075 4.350 -0.008 0.000 0.196 92 E C 2.450 179.183 176.600 0.222 0.000 1.003 92 E CA 2.536 59.025 56.400 0.148 0.000 0.809 92 E CB -1.239 28.526 29.700 0.109 0.000 0.755 92 E HN 0.626 nan 8.360 nan 0.000 0.449 93 R N 1.221 121.838 120.500 0.194 0.000 2.115 93 R HA -0.031 4.304 4.340 -0.008 0.000 0.230 93 R C 2.235 178.697 176.300 0.269 0.000 1.111 93 R CA 1.609 57.854 56.100 0.243 0.000 0.976 93 R CB -1.418 28.975 30.300 0.155 0.000 0.870 93 R HN 0.671 nan 8.270 nan 0.000 0.445 94 N N 0.412 119.238 118.700 0.210 0.000 2.188 94 N HA -0.036 4.699 4.740 -0.008 0.000 0.184 94 N C 1.772 177.397 175.510 0.193 0.000 1.018 94 N CA 1.450 54.614 53.050 0.189 0.000 0.858 94 N CB -0.056 38.511 38.487 0.134 0.000 0.989 94 N HN 0.378 nan 8.380 nan 0.000 0.426 95 L N 0.098 121.439 121.223 0.198 0.000 2.362 95 L HA -0.164 4.171 4.340 -0.008 0.000 0.219 95 L C 2.209 179.191 176.870 0.187 0.000 1.134 95 L CA 0.576 55.525 54.840 0.182 0.000 0.807 95 L CB -0.474 41.694 42.059 0.183 0.000 0.927 95 L HN 0.208 nan 8.230 nan 0.000 0.447 96 Y N 0.793 121.155 120.300 0.104 0.000 2.097 96 Y HA -0.343 4.203 4.550 -0.006 0.000 0.282 96 Y C 2.400 178.320 175.900 0.035 0.000 1.152 96 Y CA 2.045 60.155 58.100 0.017 0.000 1.136 96 Y CB -0.107 38.350 38.460 -0.005 0.000 0.975 96 Y HN 0.107 nan 8.280 nan 0.000 0.498 97 L N -0.361 120.980 121.223 0.197 0.000 2.056 97 L HA -0.163 4.173 4.340 -0.008 0.000 0.207 97 L C 2.187 179.081 176.870 0.039 0.000 1.078 97 L CA 2.578 57.482 54.840 0.106 0.000 0.749 97 L CB -1.231 40.910 42.059 0.136 0.000 0.901 97 L HN 0.268 nan 8.230 nan 0.000 0.433 98 T N -0.642 113.950 114.554 0.063 0.000 2.665 98 T HA -0.247 4.098 4.350 -0.008 0.000 0.268 98 T C 1.798 176.518 174.700 0.034 0.000 1.035 98 T CA 2.349 64.482 62.100 0.056 0.000 1.151 98 T CB -0.998 67.919 68.868 0.083 0.000 0.862 98 T HN 0.718 nan 8.240 nan 0.000 0.438 99 T N 1.020 115.581 114.554 0.010 0.000 2.759 99 T HA -0.172 4.173 4.350 -0.008 0.000 0.269 99 T C 1.965 176.648 174.700 -0.028 0.000 1.042 99 T CA 1.217 63.302 62.100 -0.025 0.000 1.140 99 T CB -0.479 68.353 68.868 -0.060 0.000 0.864 99 T HN 0.423 nan 8.240 nan 0.000 0.455 100 Q N 0.569 120.334 119.800 -0.058 0.000 2.123 100 Q HA 0.147 4.482 4.340 -0.008 0.000 0.199 100 Q C 2.456 178.518 176.000 0.103 0.000 0.966 100 Q CA 1.071 56.885 55.803 0.018 0.000 0.845 100 Q CB -0.381 28.353 28.738 -0.008 0.000 0.907 100 Q HN 0.525 nan 8.270 nan 0.000 0.439 101 L N 0.176 121.430 121.223 0.051 0.000 2.056 101 L HA -0.186 4.149 4.340 -0.008 0.000 0.207 101 L C 2.244 179.137 176.870 0.038 0.000 1.078 101 L CA 0.937 55.794 54.840 0.028 0.000 0.749 101 L CB -0.389 41.681 42.059 0.018 0.000 0.901 101 L HN 0.243 nan 8.230 nan 0.000 0.433 102 I N -0.054 120.549 120.570 0.054 0.000 2.264 102 I HA -0.303 3.863 4.170 -0.008 0.000 0.248 102 I C 2.233 178.473 176.117 0.205 0.000 1.111 102 I CA 1.420 62.755 61.300 0.058 0.000 1.382 102 I CB -0.300 37.711 38.000 0.018 0.000 1.060 102 I HN 0.284 nan 8.210 nan 0.000 0.418 103 E N 0.112 120.477 120.200 0.274 0.000 2.409 103 E HA -0.176 4.170 4.350 -0.008 0.000 0.198 103 E C 2.035 178.805 176.600 0.282 0.000 1.024 103 E CA 1.492 58.108 56.400 0.360 0.000 0.861 103 E CB -0.092 29.735 29.700 0.212 0.000 0.788 103 E HN 0.619 nan 8.360 nan 0.000 0.521 104 T N -3.136 111.488 114.554 0.117 0.000 2.962 104 T HA -0.015 4.331 4.350 -0.008 0.000 0.270 104 T C 1.752 176.468 174.700 0.028 0.000 1.088 104 T CA 0.830 62.861 62.100 -0.116 0.000 1.127 104 T CB -0.008 68.700 68.868 -0.268 0.000 0.883 104 T HN 0.294 nan 8.240 nan 0.000 0.493 105 G N 1.124 110.040 108.800 0.194 0.000 2.195 105 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.246 105 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.246 105 G C 0.051 174.980 174.900 0.048 0.000 0.984 105 G CA 0.004 45.229 45.100 0.208 0.000 0.633 105 G HN 0.655 nan 8.290 nan 0.000 0.525 106 I N 2.704 123.274 120.570 0.001 0.000 2.352 106 I HA 0.289 4.454 4.170 -0.008 0.000 0.290 106 I C -1.913 174.186 176.117 -0.030 0.000 1.036 106 I CA -2.247 59.038 61.300 -0.025 0.000 1.336 106 I CB 1.332 39.307 38.000 -0.042 0.000 1.407 106 I HN -0.140 nan 8.210 nan 0.000 0.497 107 P HA 0.005 nan 4.420 nan 0.000 0.262 107 P C -0.740 176.547 177.300 -0.022 0.000 1.182 107 P CA 0.065 63.138 63.100 -0.045 0.000 0.761 107 P CB 0.459 32.138 31.700 -0.035 0.000 0.795 108 V N 4.397 124.296 119.914 -0.026 0.000 2.483 108 V HA 0.395 4.511 4.120 -0.008 0.000 0.295 108 V C 0.336 176.433 176.094 0.005 0.000 1.035 108 V CA -0.121 62.176 62.300 -0.004 0.000 0.896 108 V CB 1.843 33.666 31.823 -0.001 0.000 0.986 108 V HN 0.491 nan 8.190 nan 0.000 0.447 109 T N 5.605 120.171 114.554 0.020 0.000 2.856 109 T HA 0.652 4.997 4.350 -0.008 0.000 0.283 109 T C -0.375 174.345 174.700 0.032 0.000 1.008 109 T CA -0.292 61.824 62.100 0.026 0.000 0.997 109 T CB 1.507 70.395 68.868 0.033 0.000 0.992 109 T HN 0.372 nan 8.240 nan 0.000 0.454 110 I N 2.312 122.902 120.570 0.034 0.000 2.339 110 I HA 0.511 4.676 4.170 -0.008 0.000 0.290 110 I C 0.207 176.347 176.117 0.039 0.000 0.994 110 I CA -0.995 60.328 61.300 0.039 0.000 1.191 110 I CB 1.355 39.381 38.000 0.045 0.000 1.343 110 I HN 0.692 nan 8.210 nan 0.000 0.458 111 A N 7.342 130.186 122.820 0.040 0.000 2.366 111 A HA 0.386 4.702 4.320 -0.008 0.000 0.322 111 A C -0.366 177.241 177.584 0.039 0.000 1.397 111 A CA -0.456 51.604 52.037 0.038 0.000 0.984 111 A CB 0.177 19.201 19.000 0.040 0.000 1.149 111 A HN 0.642 nan 8.150 nan 0.000 0.540 112 L N 3.157 124.403 121.223 0.038 0.000 2.382 112 L HA 0.160 4.495 4.340 -0.008 0.000 0.259 112 L C 0.369 177.261 176.870 0.036 0.000 1.291 112 L CA 0.052 54.916 54.840 0.040 0.000 1.176 112 L CB -1.080 41.003 42.059 0.040 0.000 1.373 112 L HN 0.745 nan 8.230 nan 0.000 0.426 113 N N 3.140 121.862 118.700 0.037 0.000 2.444 113 N HA 0.226 4.962 4.740 -0.008 0.000 0.255 113 N C 0.429 175.959 175.510 0.033 0.000 1.255 113 N CA 0.186 53.257 53.050 0.034 0.000 0.933 113 N CB 0.440 38.948 38.487 0.035 0.000 1.143 113 N HN 0.533 nan 8.380 nan 0.000 0.453 114 M N 0.541 120.159 119.600 0.030 0.000 2.537 114 M HA -0.246 4.229 4.480 -0.008 0.000 0.205 114 M C 0.268 176.584 176.300 0.027 0.000 0.450 114 M CA 0.078 55.395 55.300 0.028 0.000 0.553 114 M CB -1.564 31.053 32.600 0.030 0.000 2.046 114 M HN 0.529 nan 8.290 nan 0.000 0.797 115 I N 1.734 122.319 120.570 0.025 0.000 2.614 115 I HA -0.202 3.963 4.170 -0.008 0.000 0.258 115 I C 2.156 178.285 176.117 0.020 0.000 1.189 115 I CA 2.298 63.613 61.300 0.024 0.000 1.462 115 I CB -0.110 37.904 38.000 0.023 0.000 1.092 115 I HN 0.511 nan 8.210 nan 0.000 0.442 116 D N -0.180 120.231 120.400 0.019 0.000 2.117 116 D HA -0.149 4.486 4.640 -0.008 0.000 0.198 116 D C 2.034 178.344 176.300 0.017 0.000 0.982 116 D CA 1.434 55.444 54.000 0.017 0.000 0.828 116 D CB -0.873 39.936 40.800 0.016 0.000 0.967 116 D HN 0.285 nan 8.370 nan 0.000 0.464 117 V N 1.084 121.009 119.914 0.019 0.000 2.343 117 V HA -0.216 3.899 4.120 -0.008 0.000 0.247 117 V C 2.775 178.880 176.094 0.018 0.000 1.051 117 V CA 1.091 63.402 62.300 0.018 0.000 1.036 117 V CB -0.769 31.066 31.823 0.021 0.000 0.654 117 V HN 0.094 nan 8.190 nan 0.000 0.451 118 L N 0.681 121.916 121.223 0.020 0.000 2.081 118 L HA -0.231 4.104 4.340 -0.008 0.000 0.212 118 L C 2.149 179.029 176.870 0.017 0.000 1.080 118 L CA 2.128 56.980 54.840 0.020 0.000 0.754 118 L CB -0.731 41.342 42.059 0.023 0.000 0.893 118 L HN 0.370 nan 8.230 nan 0.000 0.433 119 D N -0.918 119.491 120.400 0.016 0.000 2.117 119 D HA -0.110 4.525 4.640 -0.008 0.000 0.198 119 D C 2.132 178.440 176.300 0.012 0.000 0.982 119 D CA 1.326 55.334 54.000 0.013 0.000 0.828 119 D CB -0.641 40.166 40.800 0.012 0.000 0.967 119 D HN 0.477 nan 8.370 nan 0.000 0.464 120 G N 0.772 109.580 108.800 0.012 0.000 2.422 120 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.218 120 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.218 120 G C 1.566 176.472 174.900 0.011 0.000 1.146 120 G CA 0.502 45.608 45.100 0.011 0.000 0.769 120 G HN 0.288 nan 8.290 nan 0.000 0.547 121 Q N -0.812 118.995 119.800 0.012 0.000 2.172 121 Q HA 0.221 4.556 4.340 -0.008 0.000 0.200 121 Q C 2.124 178.130 176.000 0.010 0.000 0.964 121 Q CA 0.810 56.619 55.803 0.011 0.000 0.855 121 Q CB 0.086 28.831 28.738 0.013 0.000 0.918 121 Q HN 0.560 nan 8.270 nan 0.000 0.444 122 G N -0.533 108.273 108.800 0.011 0.000 2.278 122 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.210 122 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.210 122 G C 0.345 175.252 174.900 0.011 0.000 1.000 122 G CA -0.005 45.101 45.100 0.010 0.000 0.635 122 G HN 0.455 nan 8.290 nan 0.000 0.495 123 K N 0.411 120.818 120.400 0.012 0.000 2.436 123 K HA 0.739 5.054 4.320 -0.008 0.000 0.275 123 K C 0.193 176.802 176.600 0.015 0.000 0.999 123 K CA 1.488 57.783 56.287 0.014 0.000 0.980 123 K CB -0.018 32.491 32.500 0.016 0.000 0.919 123 K HN 1.851 nan 8.250 nan 0.000 0.484 124 K N 1.132 121.541 120.400 0.016 0.000 2.385 124 K HA 0.853 5.168 4.320 -0.008 0.000 0.248 124 K C -0.807 175.805 176.600 0.020 0.000 0.955 124 K CA -0.539 55.758 56.287 0.017 0.000 0.816 124 K CB 1.350 33.858 32.500 0.015 0.000 1.250 124 K HN 0.694 nan 8.250 nan 0.000 0.434 125 I N 1.887 122.471 120.570 0.023 0.000 2.478 125 I HA 0.251 4.416 4.170 -0.008 0.000 0.287 125 I C -0.425 175.710 176.117 0.030 0.000 1.042 125 I CA -1.084 60.233 61.300 0.029 0.000 1.067 125 I CB 2.253 40.273 38.000 0.033 0.000 1.233 125 I HN 0.730 nan 8.210 nan 0.000 0.431 126 N N 5.839 124.560 118.700 0.034 0.000 2.508 126 N HA 0.081 4.817 4.740 -0.008 0.000 0.253 126 N C 0.860 176.399 175.510 0.049 0.000 1.145 126 N CA 0.164 53.237 53.050 0.039 0.000 0.973 126 N CB 1.207 39.720 38.487 0.044 0.000 1.305 126 N HN 0.443 nan 8.380 nan 0.000 0.506 127 V N 2.928 122.866 119.914 0.040 0.000 2.332 127 V HA -0.234 3.882 4.120 -0.008 0.000 0.248 127 V C 1.705 177.829 176.094 0.049 0.000 1.055 127 V CA 1.605 63.930 62.300 0.042 0.000 1.038 127 V CB -0.249 31.593 31.823 0.032 0.000 0.651 127 V HN 0.559 nan 8.190 nan 0.000 0.450 128 D N 0.368 120.793 120.400 0.042 0.000 2.097 128 D HA -0.129 4.506 4.640 -0.008 0.000 0.195 128 D C 2.404 178.746 176.300 0.070 0.000 0.989 128 D CA 2.098 56.121 54.000 0.039 0.000 0.827 128 D CB -0.150 40.658 40.800 0.013 0.000 0.966 128 D HN 0.530 nan 8.370 nan 0.000 0.456 129 K N 0.732 121.189 120.400 0.095 0.000 2.155 129 K HA -0.035 4.280 4.320 -0.008 0.000 0.203 129 K C 2.047 178.814 176.600 0.278 0.000 1.052 129 K CA 0.915 57.316 56.287 0.190 0.000 0.948 129 K CB -1.014 31.598 32.500 0.186 0.000 0.728 129 K HN 0.127 nan 8.250 nan 0.000 0.448 130 L N 0.557 121.879 121.223 0.166 0.000 1.976 130 L HA -0.078 4.257 4.340 -0.008 0.000 0.209 130 L C 2.652 179.598 176.870 0.125 0.000 1.071 130 L CA 2.601 57.523 54.840 0.138 0.000 0.746 130 L CB -0.782 41.329 42.059 0.085 0.000 0.890 130 L HN 0.404 nan 8.230 nan 0.000 0.432 131 S N -1.654 114.105 115.700 0.098 0.000 2.372 131 S HA -0.342 4.123 4.470 -0.008 0.000 0.227 131 S C 2.136 176.776 174.600 0.067 0.000 1.044 131 S CA 1.899 60.143 58.200 0.074 0.000 1.050 131 S CB -0.785 62.453 63.200 0.064 0.000 0.901 131 S HN 0.649 nan 8.310 nan 0.000 0.447 132 Y N 1.192 121.453 120.300 -0.066 0.000 2.163 132 Y HA -0.103 4.443 4.550 -0.007 0.000 0.288 132 Y C 2.140 177.931 175.900 -0.180 0.000 1.136 132 Y CA 2.361 60.363 58.100 -0.164 0.000 1.147 132 Y CB -0.907 37.385 38.460 -0.282 0.000 0.987 132 Y HN 0.518 nan 8.280 nan 0.000 0.509 133 H N -0.703 118.300 119.070 -0.113 0.000 2.462 133 H HA -0.022 4.530 4.556 -0.008 0.000 0.292 133 H C 2.112 177.352 175.328 -0.146 0.000 1.049 133 H CA 1.372 57.297 56.048 -0.206 0.000 1.334 133 H CB -0.010 29.709 29.762 -0.071 0.000 1.404 133 H HN 0.355 nan 8.280 nan 0.000 0.544 134 L N -0.933 120.311 121.223 0.035 0.000 2.270 134 L HA 0.091 4.426 4.340 -0.008 0.000 0.210 134 L C 1.356 178.252 176.870 0.043 0.000 1.104 134 L CA 0.791 55.680 54.840 0.081 0.000 0.804 134 L CB 0.201 42.310 42.059 0.083 0.000 0.937 134 L HN 0.557 nan 8.230 nan 0.000 0.450 135 G N 0.158 108.927 108.800 -0.051 0.000 2.141 135 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.242 135 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.242 135 G C 0.059 174.923 174.900 -0.061 0.000 0.982 135 G CA 0.246 45.290 45.100 -0.093 0.000 0.662 135 G HN 0.429 nan 8.290 nan 0.000 0.527 136 V N -3.485 116.416 119.914 -0.021 0.000 2.962 136 V HA 0.911 5.026 4.120 -0.008 0.000 0.313 136 V C -2.621 173.480 176.094 0.011 0.000 1.099 136 V CA -3.023 59.272 62.300 -0.010 0.000 0.971 136 V CB 2.249 34.073 31.823 0.002 0.000 1.028 136 V HN 0.016 nan 8.190 nan 0.000 0.430 137 P HA 0.390 nan 4.420 nan 0.000 0.271 137 P C -0.869 176.448 177.300 0.028 0.000 1.216 137 P CA -0.043 63.069 63.100 0.021 0.000 0.771 137 P CB 1.042 32.754 31.700 0.019 0.000 0.864 138 V N 4.587 124.519 119.914 0.031 0.000 2.443 138 V HA 0.292 4.407 4.120 -0.008 0.000 0.293 138 V C -0.186 175.926 176.094 0.030 0.000 1.021 138 V CA -0.576 61.744 62.300 0.035 0.000 0.848 138 V CB 2.158 34.007 31.823 0.043 0.000 0.998 138 V HN 0.201 nan 8.190 nan 0.000 0.424 139 V N 4.226 124.157 119.914 0.028 0.000 2.378 139 V HA 0.650 4.765 4.120 -0.008 0.000 0.288 139 V C 0.583 176.693 176.094 0.026 0.000 1.016 139 V CA -0.704 61.610 62.300 0.024 0.000 0.840 139 V CB 1.833 33.668 31.823 0.020 0.000 0.994 139 V HN 0.980 nan 8.190 nan 0.000 0.431 140 A N 4.377 127.211 122.820 0.024 0.000 2.492 140 A HA 0.587 4.902 4.320 -0.008 0.000 0.254 140 A C 0.612 178.209 177.584 0.022 0.000 1.091 140 A CA 0.378 52.430 52.037 0.024 0.000 0.768 140 A CB -0.061 18.952 19.000 0.022 0.000 1.028 140 A HN 1.023 nan 8.150 nan 0.000 0.498 141 T N -0.537 114.032 114.554 0.024 0.000 2.906 141 T HA 0.710 5.055 4.350 -0.008 0.000 0.295 141 T C -0.432 174.282 174.700 0.023 0.000 1.061 141 T CA -0.415 61.699 62.100 0.023 0.000 1.000 141 T CB 1.784 70.667 68.868 0.025 0.000 1.103 141 T HN 1.036 nan 8.240 nan 0.000 0.486 142 S N 0.145 115.857 115.700 0.020 0.000 2.779 142 S HA 0.588 5.053 4.470 -0.008 0.000 0.293 142 S C 1.093 175.705 174.600 0.020 0.000 1.150 142 S CA -0.186 58.026 58.200 0.020 0.000 1.057 142 S CB 0.604 63.815 63.200 0.018 0.000 1.021 142 S HN 1.130 nan 8.310 nan 0.000 0.485 143 A N 4.649 127.483 122.820 0.022 0.000 2.067 143 A HA 0.068 4.383 4.320 -0.008 0.000 0.219 143 A C 1.718 179.314 177.584 0.019 0.000 1.158 143 A CA 1.155 53.205 52.037 0.022 0.000 0.661 143 A CB -0.447 18.570 19.000 0.028 0.000 0.801 143 A HN 0.795 nan 8.150 nan 0.000 0.452 144 L N -0.391 120.843 121.223 0.019 0.000 1.971 144 L HA -0.019 4.316 4.340 -0.008 0.000 0.208 144 L C 2.012 178.891 176.870 0.014 0.000 1.083 144 L CA 1.798 56.648 54.840 0.017 0.000 0.753 144 L CB -0.349 41.720 42.059 0.017 0.000 0.893 144 L HN 0.078 nan 8.230 nan 0.000 0.436 145 K N 0.193 120.601 120.400 0.013 0.000 2.442 145 K HA -0.099 4.216 4.320 -0.008 0.000 0.198 145 K C 0.138 176.745 176.600 0.010 0.000 1.044 145 K CA 0.518 56.812 56.287 0.011 0.000 0.948 145 K CB -0.282 32.225 32.500 0.011 0.000 0.762 145 K HN 0.513 nan 8.250 nan 0.000 0.472 146 Q N 0.361 120.168 119.800 0.011 0.000 2.459 146 Q HA -0.137 4.199 4.340 -0.008 0.000 0.322 146 Q C -0.766 175.239 176.000 0.008 0.000 1.427 146 Q CA 0.884 56.692 55.803 0.010 0.000 0.861 146 Q CB -1.826 26.917 28.738 0.007 0.000 1.137 146 Q HN 0.431 nan 8.270 nan 0.000 0.394 147 T N -4.295 110.265 114.554 0.010 0.000 2.887 147 T HA 0.706 5.052 4.350 -0.008 0.000 0.288 147 T C 1.157 175.864 174.700 0.011 0.000 1.021 147 T CA -0.195 61.911 62.100 0.009 0.000 1.000 147 T CB 2.162 71.035 68.868 0.009 0.000 1.034 147 T HN 0.786 nan 8.240 nan 0.000 0.467 148 G N 0.657 109.463 108.800 0.010 0.000 2.267 148 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.257 148 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.257 148 G C 0.950 175.858 174.900 0.013 0.000 0.998 148 G CA 0.427 45.534 45.100 0.012 0.000 0.620 148 G HN 0.934 nan 8.290 nan 0.000 0.529 149 V N 1.436 121.357 119.914 0.012 0.000 2.214 149 V HA -0.222 3.894 4.120 -0.008 0.000 0.247 149 V C 2.564 178.664 176.094 0.010 0.000 1.051 149 V CA 2.910 65.217 62.300 0.012 0.000 1.003 149 V CB -0.567 31.260 31.823 0.007 0.000 0.635 149 V HN 0.442 nan 8.190 nan 0.000 0.447 150 D N -0.799 119.604 120.400 0.006 0.000 2.178 150 D HA -0.168 4.468 4.640 -0.008 0.000 0.201 150 D C 2.303 178.608 176.300 0.010 0.000 0.980 150 D CA 1.055 55.059 54.000 0.007 0.000 0.842 150 D CB -0.250 40.551 40.800 0.003 0.000 0.948 150 D HN 0.490 nan 8.370 nan 0.000 0.472 151 Q N -0.145 119.659 119.800 0.007 0.000 2.172 151 Q HA -0.005 4.330 4.340 -0.008 0.000 0.200 151 Q C 2.141 178.147 176.000 0.010 0.000 0.964 151 Q CA 0.247 56.052 55.803 0.003 0.000 0.855 151 Q CB -0.169 28.569 28.738 0.000 0.000 0.918 151 Q HN 0.151 nan 8.270 nan 0.000 0.444 152 V N -0.738 119.187 119.914 0.018 0.000 2.649 152 V HA -0.099 4.016 4.120 -0.008 0.000 0.248 152 V C 1.716 177.832 176.094 0.037 0.000 1.054 152 V CA 0.805 63.121 62.300 0.027 0.000 1.073 152 V CB 0.119 31.959 31.823 0.028 0.000 0.699 152 V HN 0.175 nan 8.190 nan 0.000 0.463 153 V N 0.135 120.070 119.914 0.035 0.000 2.427 153 V HA -0.229 3.886 4.120 -0.008 0.000 0.248 153 V C 2.388 178.521 176.094 0.066 0.000 1.051 153 V CA 2.381 64.706 62.300 0.042 0.000 1.048 153 V CB -0.686 31.153 31.823 0.027 0.000 0.666 153 V HN 0.541 nan 8.190 nan 0.000 0.456 154 K N 0.731 121.170 120.400 0.065 0.000 2.025 154 K HA -0.197 4.118 4.320 -0.008 0.000 0.207 154 K C 2.480 179.165 176.600 0.141 0.000 1.049 154 K CA 1.878 58.228 56.287 0.105 0.000 0.933 154 K CB -0.248 32.268 32.500 0.027 0.000 0.714 154 K HN 0.448 nan 8.250 nan 0.000 0.438 155 K N 0.583 121.021 120.400 0.063 0.000 2.032 155 K HA -0.082 4.233 4.320 -0.008 0.000 0.209 155 K C 2.132 178.789 176.600 0.094 0.000 1.048 155 K CA 1.725 58.047 56.287 0.058 0.000 0.927 155 K CB -1.308 31.209 32.500 0.029 0.000 0.712 155 K HN 0.415 nan 8.250 nan 0.000 0.441 156 A N 1.049 123.916 122.820 0.079 0.000 1.883 156 A HA 0.194 4.509 4.320 -0.008 0.000 0.217 156 A C 2.799 180.425 177.584 0.070 0.000 1.186 156 A CA 2.382 54.459 52.037 0.067 0.000 0.624 156 A CB -0.958 18.077 19.000 0.057 0.000 0.822 156 A HN 1.032 nan 8.150 nan 0.000 0.444 157 A N -1.264 121.610 122.820 0.089 0.000 2.019 157 A HA -0.145 4.170 4.320 -0.008 0.000 0.219 157 A C 1.833 179.378 177.584 -0.065 0.000 1.164 157 A CA 1.891 53.943 52.037 0.025 0.000 0.644 157 A CB -0.723 18.295 19.000 0.029 0.000 0.805 157 A HN 0.686 nan 8.150 nan 0.000 0.449 158 H N -1.122 117.951 119.070 0.005 0.000 2.553 158 H HA 0.158 4.710 4.556 -0.008 0.000 0.265 158 H C -0.094 175.233 175.328 -0.001 0.000 0.964 158 H CA 1.071 57.120 56.048 0.002 0.000 1.156 158 H CB 0.351 30.114 29.762 0.001 0.000 1.411 158 H HN 0.294 nan 8.280 nan 0.000 0.558 159 T N 1.674 116.280 114.554 0.086 0.000 3.355 159 T HA 0.257 4.603 4.350 -0.008 0.000 0.376 159 T C 0.199 174.907 174.700 0.014 0.000 1.683 159 T CA -0.553 61.572 62.100 0.041 0.000 1.269 159 T CB 0.068 68.957 68.868 0.036 0.000 1.158 159 T HN 0.332 nan 8.240 nan 0.000 0.703 160 T N -2.025 112.529 114.554 -0.000 0.000 2.927 160 T HA 0.401 4.746 4.350 -0.008 0.000 0.286 160 T C 1.764 176.455 174.700 -0.015 0.000 1.040 160 T CA -0.428 61.665 62.100 -0.011 0.000 1.010 160 T CB 1.207 70.061 68.868 -0.022 0.000 1.177 160 T HN 0.222 nan 8.240 nan 0.000 0.546 161 T N -1.014 113.530 114.554 -0.016 0.000 2.881 161 T HA -0.106 4.240 4.350 -0.008 0.000 0.270 161 T C 1.930 176.623 174.700 -0.013 0.000 1.068 161 T CA 1.401 63.492 62.100 -0.015 0.000 1.131 161 T CB -0.812 68.046 68.868 -0.015 0.000 0.871 161 T HN 0.774 nan 8.240 nan 0.000 0.479 162 S N 0.989 116.681 115.700 -0.015 0.000 2.517 162 S HA 0.041 4.506 4.470 -0.008 0.000 0.214 162 S C 2.010 176.602 174.600 -0.012 0.000 0.991 162 S CA 0.456 58.648 58.200 -0.013 0.000 0.906 162 S CB -0.429 62.761 63.200 -0.016 0.000 0.789 162 S HN 0.756 nan 8.310 nan 0.000 0.513 163 T N -0.483 114.063 114.554 -0.012 0.000 3.021 163 T HA 0.288 4.634 4.350 -0.008 0.000 0.245 163 T C 0.568 175.267 174.700 -0.003 0.000 1.028 163 T CA 0.083 62.181 62.100 -0.003 0.000 1.139 163 T CB -0.601 68.270 68.868 0.005 0.000 0.884 163 T HN 0.142 nan 8.240 nan 0.000 0.457 164 V N 2.135 122.042 119.914 -0.010 0.000 2.461 164 V HA 0.620 4.736 4.120 -0.008 0.000 0.275 164 V C 1.500 177.580 176.094 -0.023 0.000 1.047 164 V CA 0.087 62.375 62.300 -0.021 0.000 0.955 164 V CB 1.005 32.806 31.823 -0.036 0.000 0.988 164 V HN 0.605 nan 8.190 nan 0.000 0.471 165 G N 2.740 111.526 108.800 -0.023 0.000 2.692 165 G HA2 0.182 4.137 3.960 -0.008 0.000 0.209 165 G HA3 0.182 4.137 3.960 -0.008 0.000 0.209 165 G C 0.483 175.366 174.900 -0.029 0.000 1.166 165 G CA 0.680 45.770 45.100 -0.017 0.000 0.844 165 G HN 0.755 nan 8.290 nan 0.000 0.596 166 D N 0.335 120.711 120.400 -0.039 0.000 2.336 166 D HA 0.631 5.266 4.640 -0.008 0.000 0.249 166 D C -0.541 175.688 176.300 -0.119 0.000 1.213 166 D CA -0.282 53.683 54.000 -0.058 0.000 0.870 166 D CB 0.762 41.538 40.800 -0.041 0.000 1.076 166 D HN 0.168 nan 8.370 nan 0.000 0.483 167 L N 1.962 123.069 121.223 -0.194 0.000 2.295 167 L HA 0.553 4.888 4.340 -0.008 0.000 0.281 167 L C 0.736 177.286 176.870 -0.533 0.000 1.018 167 L CA -0.744 53.857 54.840 -0.398 0.000 0.841 167 L CB 1.717 43.442 42.059 -0.556 0.000 1.218 167 L HN 0.653 nan 8.230 nan 0.000 0.424 168 A N 4.977 127.574 122.820 -0.371 0.000 2.475 168 A HA 0.365 4.681 4.320 -0.008 0.000 0.293 168 A C -0.567 176.818 177.584 -0.332 0.000 1.252 168 A CA -0.045 51.833 52.037 -0.265 0.000 0.920 168 A CB -0.580 18.321 19.000 -0.164 0.000 1.125 168 A HN 0.475 nan 8.150 nan 0.000 0.528 169 F N 3.216 123.103 119.950 -0.106 0.000 2.396 169 F HA 0.383 4.906 4.527 -0.008 0.000 0.343 169 F C -1.779 173.840 175.800 -0.302 0.000 1.104 169 F CA -2.194 55.708 58.000 -0.163 0.000 1.161 169 F CB 0.666 39.588 39.000 -0.130 0.000 1.146 169 F HN 0.380 nan 8.300 nan 0.000 0.522 170 P HA -0.008 nan 4.420 nan 0.000 0.257 170 P C -0.426 176.209 177.300 -1.109 0.000 1.189 170 P CA 0.230 62.715 63.100 -1.025 0.000 0.780 170 P CB -0.047 30.725 31.700 -1.547 0.000 0.772 171 I N 4.843 125.025 120.570 -0.646 0.000 2.416 171 I HA 0.144 4.309 4.170 -0.008 0.000 0.288 171 I C 0.644 176.482 176.117 -0.466 0.000 1.051 171 I CA -0.278 60.768 61.300 -0.424 0.000 1.375 171 I CB -0.434 37.507 38.000 -0.099 0.000 1.407 171 I HN 0.345 nan 8.210 nan 0.000 0.516 172 Y N 2.477 122.762 120.300 -0.025 0.000 2.679 172 Y HA 0.272 4.815 4.550 -0.010 0.000 0.331 172 Y C 0.937 176.875 175.900 0.064 0.000 1.183 172 Y CA -1.006 57.110 58.100 0.027 0.000 1.290 172 Y CB 0.143 38.577 38.460 -0.044 0.000 1.489 172 Y HN 0.473 nan 8.280 nan 0.000 0.583 173 D N 1.049 121.627 120.400 0.298 0.000 2.583 173 D HA -0.127 4.508 4.640 -0.008 0.000 0.232 173 D C 0.326 176.736 176.300 0.183 0.000 1.128 173 D CA 0.411 54.549 54.000 0.231 0.000 0.859 173 D CB 0.741 41.728 40.800 0.312 0.000 1.169 173 D HN 0.556 nan 8.370 nan 0.000 0.481 174 D N 3.661 124.130 120.400 0.114 0.000 2.170 174 D HA -0.209 4.426 4.640 -0.008 0.000 0.193 174 D C 1.990 178.327 176.300 0.062 0.000 1.004 174 D CA 1.333 55.373 54.000 0.067 0.000 0.860 174 D CB 0.069 40.890 40.800 0.035 0.000 0.931 174 D HN 0.513 nan 8.370 nan 0.000 0.448 175 R N -0.445 120.098 120.500 0.072 0.000 2.096 175 R HA -0.086 4.249 4.340 -0.008 0.000 0.235 175 R C 2.163 178.582 176.300 0.200 0.000 1.127 175 R CA 0.591 56.721 56.100 0.050 0.000 0.968 175 R CB -0.335 29.820 30.300 -0.242 0.000 0.861 175 R HN 0.178 nan 8.270 nan 0.000 0.440 176 L N 1.188 122.576 121.223 0.276 0.000 2.131 176 L HA -0.046 4.289 4.340 -0.008 0.000 0.206 176 L C 1.910 178.734 176.870 -0.077 0.000 1.087 176 L CA 1.786 56.638 54.840 0.019 0.000 0.767 176 L CB -0.303 41.693 42.059 -0.104 0.000 0.917 176 L HN 0.004 nan 8.230 nan 0.000 0.441 177 E N 0.157 120.367 120.200 0.017 0.000 2.160 177 E HA -0.184 4.162 4.350 -0.008 0.000 0.195 177 E C 2.166 178.747 176.600 -0.031 0.000 0.991 177 E CA 1.208 57.606 56.400 -0.003 0.000 0.810 177 E CB -0.307 29.410 29.700 0.028 0.000 0.742 177 E HN 0.616 nan 8.360 nan 0.000 0.466 178 A N 1.306 124.115 122.820 -0.019 0.000 1.902 178 A HA -0.096 4.219 4.320 -0.008 0.000 0.217 178 A C 2.412 179.967 177.584 -0.047 0.000 1.181 178 A CA 2.040 54.064 52.037 -0.022 0.000 0.623 178 A CB -0.524 18.472 19.000 -0.006 0.000 0.818 178 A HN 0.278 nan 8.150 nan 0.000 0.443 179 A N 0.101 122.867 122.820 -0.090 0.000 1.855 179 A HA -0.057 4.258 4.320 -0.008 0.000 0.215 179 A C 2.103 179.588 177.584 -0.165 0.000 1.191 179 A CA 1.467 53.418 52.037 -0.143 0.000 0.613 179 A CB -0.703 18.116 19.000 -0.301 0.000 0.829 179 A HN 0.485 nan 8.150 nan 0.000 0.442 180 I N -0.346 120.095 120.570 -0.215 0.000 2.118 180 I HA -0.292 3.873 4.170 -0.008 0.000 0.241 180 I C 2.826 178.886 176.117 -0.094 0.000 1.070 180 I CA 1.776 62.977 61.300 -0.164 0.000 1.327 180 I CB -0.409 37.499 38.000 -0.153 0.000 1.034 180 I HN 0.411 nan 8.210 nan 0.000 0.405 181 S N -0.022 115.635 115.700 -0.072 0.000 2.383 181 S HA -0.251 4.215 4.470 -0.008 0.000 0.229 181 S C 2.044 176.625 174.600 -0.031 0.000 1.030 181 S CA 1.601 59.775 58.200 -0.044 0.000 1.002 181 S CB -0.192 62.990 63.200 -0.030 0.000 0.829 181 S HN 0.458 nan 8.310 nan 0.000 0.467 182 Q N -0.103 119.677 119.800 -0.033 0.000 2.119 182 Q HA 0.027 4.363 4.340 -0.008 0.000 0.201 182 Q C 2.165 178.153 176.000 -0.019 0.000 0.972 182 Q CA 1.614 57.405 55.803 -0.020 0.000 0.847 182 Q CB -0.195 28.534 28.738 -0.016 0.000 0.903 182 Q HN 0.610 nan 8.270 nan 0.000 0.433 183 I N 0.318 120.874 120.570 -0.023 0.000 2.202 183 I HA -0.287 3.878 4.170 -0.008 0.000 0.242 183 I C 2.076 178.185 176.117 -0.014 0.000 1.091 183 I CA 0.945 62.237 61.300 -0.013 0.000 1.368 183 I CB -0.204 37.795 38.000 -0.001 0.000 1.058 183 I HN 0.174 nan 8.210 nan 0.000 0.410 184 L N 0.371 121.580 121.223 -0.023 0.000 1.989 184 L HA -0.268 4.067 4.340 -0.008 0.000 0.211 184 L C 2.689 179.556 176.870 -0.004 0.000 1.071 184 L CA 1.699 56.528 54.840 -0.018 0.000 0.749 184 L CB -0.619 41.419 42.059 -0.034 0.000 0.890 184 L HN 0.298 nan 8.230 nan 0.000 0.431 185 E N -0.179 120.020 120.200 -0.001 0.000 2.110 185 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 185 E C 2.199 178.816 176.600 0.029 0.000 0.988 185 E CA 1.414 57.822 56.400 0.014 0.000 0.804 185 E CB 0.160 29.869 29.700 0.015 0.000 0.745 185 E HN 0.294 nan 8.360 nan 0.000 0.458 186 V N 1.120 121.046 119.914 0.021 0.000 2.453 186 V HA -0.220 3.896 4.120 -0.008 0.000 0.247 186 V C 2.410 178.528 176.094 0.040 0.000 1.048 186 V CA 1.076 63.396 62.300 0.034 0.000 1.049 186 V CB -0.321 31.489 31.823 -0.022 0.000 0.672 186 V HN 0.303 nan 8.190 nan 0.000 0.457 187 L N -0.189 121.044 121.223 0.015 0.000 2.079 187 L HA -0.006 4.329 4.340 -0.008 0.000 0.210 187 L C 1.978 178.855 176.870 0.012 0.000 1.081 187 L CA 1.388 56.231 54.840 0.006 0.000 0.752 187 L CB -1.069 40.986 42.059 -0.006 0.000 0.896 187 L HN 0.560 nan 8.230 nan 0.000 0.433 188 G N 0.890 109.701 108.800 0.018 0.000 2.629 188 G HA2 -0.471 3.484 3.960 -0.008 0.000 0.313 188 G HA3 -0.471 3.484 3.960 -0.008 0.000 0.313 188 G C 0.407 175.310 174.900 0.004 0.000 1.217 188 G CA 0.793 45.904 45.100 0.018 0.000 0.994 188 G HN 0.551 nan 8.290 nan 0.000 0.549 189 N N 0.840 119.540 118.700 0.001 0.000 2.322 189 N HA 0.308 5.043 4.740 -0.008 0.000 0.194 189 N C 1.612 177.107 175.510 -0.025 0.000 1.126 189 N CA 1.229 54.274 53.050 -0.008 0.000 0.845 189 N CB 0.490 38.974 38.487 -0.005 0.000 0.976 189 N HN 0.378 nan 8.380 nan 0.000 0.475 190 S N -0.299 115.381 115.700 -0.033 0.000 2.474 190 S HA 0.009 4.475 4.470 -0.008 0.000 0.235 190 S C 0.900 175.428 174.600 -0.120 0.000 0.997 190 S CA 0.454 58.617 58.200 -0.062 0.000 0.949 190 S CB -0.269 62.899 63.200 -0.053 0.000 0.766 190 S HN 0.441 nan 8.310 nan 0.000 0.517 191 V N -1.304 118.541 119.914 -0.115 0.000 2.864 191 V HA 0.626 4.741 4.120 -0.008 0.000 0.314 191 V C -3.191 172.869 176.094 -0.057 0.000 1.073 191 V CA -3.148 59.042 62.300 -0.183 0.000 0.956 191 V CB 0.777 32.480 31.823 -0.200 0.000 1.023 191 V HN -0.210 nan 8.190 nan 0.000 0.435 192 P HA 0.325 nan 4.420 nan 0.000 0.264 192 P C 0.945 178.296 177.300 0.086 0.000 1.193 192 P CA 0.821 63.956 63.100 0.060 0.000 0.763 192 P CB 0.895 32.664 31.700 0.115 0.000 0.810 193 Q N 3.591 123.425 119.800 0.057 0.000 2.181 193 Q HA -0.266 4.070 4.340 -0.008 0.000 0.205 193 Q C 2.188 178.237 176.000 0.082 0.000 0.980 193 Q CA 2.183 58.020 55.803 0.058 0.000 0.862 193 Q CB -1.022 27.742 28.738 0.044 0.000 0.905 193 Q HN 0.503 nan 8.270 nan 0.000 0.429 194 R N -0.225 120.331 120.500 0.094 0.000 2.062 194 R HA -0.042 4.293 4.340 -0.008 0.000 0.229 194 R C 2.129 178.512 176.300 0.138 0.000 1.128 194 R CA 1.709 57.882 56.100 0.121 0.000 0.960 194 R CB -0.021 30.328 30.300 0.083 0.000 0.855 194 R HN 0.521 nan 8.270 nan 0.000 0.432 195 S N 0.538 116.316 115.700 0.129 0.000 2.593 195 S HA 0.135 4.600 4.470 -0.008 0.000 0.217 195 S C 1.606 176.330 174.600 0.208 0.000 0.966 195 S CA 0.293 58.569 58.200 0.126 0.000 0.914 195 S CB 0.682 63.965 63.200 0.138 0.000 0.776 195 S HN 0.477 nan 8.310 nan 0.000 0.523 196 A N 2.864 125.780 122.820 0.161 0.000 1.896 196 A HA -0.255 4.061 4.320 -0.008 0.000 0.220 196 A C 2.134 179.738 177.584 0.034 0.000 1.206 196 A CA 1.974 54.083 52.037 0.120 0.000 0.647 196 A CB -0.607 18.410 19.000 0.029 0.000 0.828 196 A HN 0.465 nan 8.150 nan 0.000 0.455 197 R N -2.136 118.271 120.500 -0.155 0.000 2.092 197 R HA -0.098 4.237 4.340 -0.008 0.000 0.231 197 R C 1.981 178.197 176.300 -0.140 0.000 1.119 197 R CA 1.445 57.388 56.100 -0.262 0.000 0.970 197 R CB -0.379 29.524 30.300 -0.661 0.000 0.864 197 R HN 0.551 nan 8.270 nan 0.000 0.440 198 F N 0.272 120.090 119.950 -0.221 0.000 2.069 198 F HA -0.269 4.249 4.527 -0.015 0.000 0.298 198 F C 1.476 177.157 175.800 -0.199 0.000 1.113 198 F CA 1.686 59.546 58.000 -0.233 0.000 1.214 198 F CB -0.442 38.361 39.000 -0.330 0.000 0.978 198 F HN 0.002 nan 8.300 nan 0.000 0.474 199 Y N 0.288 120.630 120.300 0.070 0.000 2.224 199 Y HA -0.135 4.420 4.550 0.007 0.000 0.289 199 Y C 2.598 178.439 175.900 -0.098 0.000 1.146 199 Y CA 1.177 59.268 58.100 -0.014 0.000 1.182 199 Y CB -1.406 37.088 38.460 0.056 0.000 0.983 199 Y HN 0.177 nan 8.280 nan 0.000 0.524 200 A N 0.202 123.056 122.820 0.057 0.000 1.877 200 A HA -0.174 4.141 4.320 -0.008 0.000 0.216 200 A C 2.221 179.780 177.584 -0.041 0.000 1.186 200 A CA 1.962 53.996 52.037 -0.006 0.000 0.620 200 A CB -1.070 17.903 19.000 -0.045 0.000 0.822 200 A HN 0.472 nan 8.150 nan 0.000 0.443 201 I N -0.765 119.731 120.570 -0.125 0.000 2.353 201 I HA -0.186 3.979 4.170 -0.008 0.000 0.248 201 I C 2.230 178.271 176.117 -0.127 0.000 1.119 201 I CA 0.972 62.193 61.300 -0.133 0.000 1.417 201 I CB -0.168 37.702 38.000 -0.216 0.000 1.078 201 I HN 0.109 nan 8.210 nan 0.000 0.421 202 K N 0.811 121.056 120.400 -0.258 0.000 2.097 202 K HA -0.047 4.269 4.320 -0.008 0.000 0.205 202 K C 2.111 178.655 176.600 -0.093 0.000 1.050 202 K CA 1.264 57.404 56.287 -0.245 0.000 0.938 202 K CB -0.417 31.857 32.500 -0.376 0.000 0.718 202 K HN 0.336 nan 8.250 nan 0.000 0.442 203 L N -0.366 120.842 121.223 -0.025 0.000 2.109 203 L HA -0.122 4.213 4.340 -0.008 0.000 0.207 203 L C 2.337 179.220 176.870 0.022 0.000 1.086 203 L CA 0.768 55.611 54.840 0.005 0.000 0.760 203 L CB -0.373 41.703 42.059 0.028 0.000 0.910 203 L HN -0.002 nan 8.230 nan 0.000 0.437 204 F N 1.171 121.062 119.950 -0.099 0.000 2.102 204 F HA -0.222 4.299 4.527 -0.010 0.000 0.298 204 F C 2.372 178.110 175.800 -0.103 0.000 1.105 204 F CA 1.675 59.617 58.000 -0.098 0.000 1.239 204 F CB -0.156 38.776 39.000 -0.113 0.000 0.991 204 F HN 0.034 nan 8.300 nan 0.000 0.474 205 E N -0.145 119.995 120.200 -0.099 0.000 2.401 205 E HA -0.227 4.119 4.350 -0.008 0.000 0.199 205 E C 0.380 176.877 176.600 -0.173 0.000 1.023 205 E CA 0.896 57.191 56.400 -0.173 0.000 0.859 205 E CB -0.159 29.479 29.700 -0.105 0.000 0.780 205 E HN 0.510 nan 8.360 nan 0.000 0.523 206 Q N 0.598 120.309 119.800 -0.148 0.000 2.493 206 Q HA -0.167 4.169 4.340 -0.008 0.000 0.278 206 Q C -0.677 175.270 176.000 -0.088 0.000 1.216 206 Q CA 0.412 56.147 55.803 -0.113 0.000 0.875 206 Q CB -1.305 27.357 28.738 -0.127 0.000 1.262 206 Q HN 0.284 nan 8.270 nan 0.000 0.468 207 D N -0.519 119.827 120.400 -0.090 0.000 2.450 207 D HA 0.038 4.673 4.640 -0.008 0.000 0.247 207 D C 0.792 177.041 176.300 -0.085 0.000 1.162 207 D CA 0.681 54.621 54.000 -0.099 0.000 0.879 207 D CB 0.906 41.640 40.800 -0.110 0.000 1.163 207 D HN 0.223 nan 8.370 nan 0.000 0.472 208 S N 3.581 119.211 115.700 -0.116 0.000 2.359 208 S HA -0.205 4.260 4.470 -0.008 0.000 0.222 208 S C 2.069 176.629 174.600 -0.067 0.000 1.038 208 S CA 1.025 59.165 58.200 -0.099 0.000 1.051 208 S CB -0.150 62.960 63.200 -0.151 0.000 0.944 208 S HN 0.552 nan 8.310 nan 0.000 0.433 209 L N 0.879 122.058 121.223 -0.074 0.000 2.017 209 L HA -0.087 4.249 4.340 -0.008 0.000 0.208 209 L C 2.450 179.336 176.870 0.025 0.000 1.073 209 L CA 0.885 55.710 54.840 -0.026 0.000 0.745 209 L CB -0.739 41.305 42.059 -0.026 0.000 0.894 209 L HN 0.180 nan 8.230 nan 0.000 0.432 210 V N -0.066 119.876 119.914 0.046 0.000 2.295 210 V HA -0.283 3.832 4.120 -0.008 0.000 0.246 210 V C 2.437 178.568 176.094 0.063 0.000 1.049 210 V CA 1.862 64.234 62.300 0.121 0.000 1.024 210 V CB -0.402 31.510 31.823 0.149 0.000 0.648 210 V HN 0.454 nan 8.190 nan 0.000 0.447 211 E N 0.052 120.262 120.200 0.017 0.000 2.051 211 E HA -0.211 4.134 4.350 -0.008 0.000 0.192 211 E C 2.327 178.924 176.600 -0.005 0.000 0.991 211 E CA 1.371 57.769 56.400 -0.003 0.000 0.799 211 E CB -0.368 29.321 29.700 -0.019 0.000 0.748 211 E HN 0.596 nan 8.360 nan 0.000 0.449 212 A N 1.125 123.942 122.820 -0.005 0.000 1.902 212 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 212 A C 1.989 179.573 177.584 -0.000 0.000 1.181 212 A CA 1.929 53.963 52.037 -0.005 0.000 0.623 212 A CB -0.694 18.302 19.000 -0.008 0.000 0.818 212 A HN 0.337 nan 8.150 nan 0.000 0.443 213 E N -1.010 119.197 120.200 0.011 0.000 2.354 213 E HA 0.573 4.918 4.350 -0.008 0.000 0.252 213 E C -0.519 176.076 176.600 -0.008 0.000 1.330 213 E CA -0.228 56.179 56.400 0.012 0.000 1.658 213 E CB -0.360 29.361 29.700 0.034 0.000 1.460 213 E HN 0.420 nan 8.360 nan 0.000 0.435 214 L N 0.009 121.216 121.223 -0.027 0.000 2.614 214 L HA 0.439 4.775 4.340 -0.008 0.000 0.264 214 L C -0.518 176.326 176.870 -0.044 0.000 0.940 214 L CA -0.011 54.791 54.840 -0.062 0.000 0.903 214 L CB 2.147 44.153 42.059 -0.088 0.000 1.306 214 L HN 0.176 nan 8.230 nan 0.000 0.410 215 D N 5.983 126.357 120.400 -0.043 0.000 2.558 215 D HA 0.458 5.093 4.640 -0.008 0.000 0.221 215 D C -0.069 176.217 176.300 -0.023 0.000 1.143 215 D CA -0.204 53.780 54.000 -0.027 0.000 1.010 215 D CB -0.117 40.670 40.800 -0.021 0.000 1.068 215 D HN 0.498 nan 8.370 nan 0.000 0.511 216 L N 1.629 122.840 121.223 -0.019 0.000 2.326 216 L HA 0.393 4.729 4.340 -0.008 0.000 0.278 216 L C 1.415 178.291 176.870 0.010 0.000 1.092 216 L CA -0.853 53.982 54.840 -0.008 0.000 0.810 216 L CB 1.705 43.755 42.059 -0.014 0.000 1.153 216 L HN 0.527 nan 8.230 nan 0.000 0.439 217 S N 1.491 117.211 115.700 0.033 0.000 2.589 217 S HA 0.144 4.609 4.470 -0.008 0.000 0.265 217 S C 1.058 175.697 174.600 0.065 0.000 1.342 217 S CA 0.135 58.369 58.200 0.057 0.000 1.005 217 S CB 1.299 64.554 63.200 0.092 0.000 0.909 217 S HN 0.689 nan 8.310 nan 0.000 0.555 218 Q N 0.811 120.654 119.800 0.073 0.000 2.096 218 Q HA -0.075 4.261 4.340 -0.008 0.000 0.204 218 Q C 1.868 177.921 176.000 0.088 0.000 0.982 218 Q CA 2.162 58.004 55.803 0.065 0.000 0.850 218 Q CB -1.391 27.386 28.738 0.064 0.000 0.901 218 Q HN 0.901 nan 8.270 nan 0.000 0.422 219 F N 1.072 121.018 119.950 -0.007 0.000 2.102 219 F HA -0.186 4.330 4.527 -0.017 0.000 0.298 219 F C 2.500 178.297 175.800 -0.005 0.000 1.105 219 F CA 2.300 60.297 58.000 -0.005 0.000 1.239 219 F CB -0.125 38.871 39.000 -0.006 0.000 0.991 219 F HN 0.396 nan 8.300 nan 0.000 0.474 220 Q N -0.097 119.722 119.800 0.032 0.000 2.050 220 Q HA -0.186 4.149 4.340 -0.008 0.000 0.202 220 Q C 2.365 178.301 176.000 -0.107 0.000 0.980 220 Q CA 1.822 57.587 55.803 -0.063 0.000 0.840 220 Q CB -0.260 28.501 28.738 0.038 0.000 0.898 220 Q HN 0.418 nan 8.270 nan 0.000 0.424 221 R N 0.182 120.648 120.500 -0.057 0.000 2.081 221 R HA -0.142 4.193 4.340 -0.008 0.000 0.235 221 R C 2.490 178.742 176.300 -0.079 0.000 1.131 221 R CA 1.414 57.482 56.100 -0.054 0.000 0.960 221 R CB -0.332 29.951 30.300 -0.028 0.000 0.856 221 R HN -0.040 nan 8.270 nan 0.000 0.436 222 K N 1.067 121.404 120.400 -0.105 0.000 2.026 222 K HA -0.186 4.129 4.320 -0.008 0.000 0.208 222 K C 1.929 178.438 176.600 -0.151 0.000 1.048 222 K CA 1.888 58.107 56.287 -0.114 0.000 0.929 222 K CB -0.184 32.250 32.500 -0.109 0.000 0.713 222 K HN 0.261 nan 8.250 nan 0.000 0.439 223 E N 0.592 120.640 120.200 -0.253 0.000 2.058 223 E HA -0.081 4.264 4.350 -0.008 0.000 0.194 223 E C 1.902 178.425 176.600 -0.128 0.000 0.997 223 E CA 2.104 58.355 56.400 -0.249 0.000 0.801 223 E CB -0.395 29.060 29.700 -0.409 0.000 0.746 223 E HN 0.599 nan 8.360 nan 0.000 0.450 224 I N 0.458 120.968 120.570 -0.100 0.000 2.286 224 I HA -0.254 3.912 4.170 -0.008 0.000 0.248 224 I C 2.216 178.319 176.117 -0.023 0.000 1.115 224 I CA 1.420 62.697 61.300 -0.038 0.000 1.392 224 I CB -0.301 37.682 38.000 -0.028 0.000 1.065 224 I HN 0.194 nan 8.210 nan 0.000 0.418 225 E N 0.704 120.877 120.200 -0.045 0.000 2.077 225 E HA -0.226 4.119 4.350 -0.008 0.000 0.193 225 E C 1.730 178.314 176.600 -0.027 0.000 0.989 225 E CA 1.381 57.756 56.400 -0.041 0.000 0.800 225 E CB -0.033 29.640 29.700 -0.046 0.000 0.746 225 E HN 0.425 nan 8.360 nan 0.000 0.452 226 D N 0.593 120.973 120.400 -0.033 0.000 2.084 226 D HA -0.153 4.483 4.640 -0.008 0.000 0.194 226 D C 1.966 178.273 176.300 0.012 0.000 0.990 226 D CA 0.929 54.917 54.000 -0.019 0.000 0.826 226 D CB -0.263 40.514 40.800 -0.038 0.000 0.971 226 D HN 0.145 nan 8.370 nan 0.000 0.453 227 I N 0.670 121.253 120.570 0.022 0.000 2.151 227 I HA -0.273 3.892 4.170 -0.008 0.000 0.243 227 I C 2.411 178.620 176.117 0.153 0.000 1.080 227 I CA 0.891 62.234 61.300 0.072 0.000 1.339 227 I CB -0.253 37.785 38.000 0.064 0.000 1.039 227 I HN -0.013 nan 8.210 nan 0.000 0.409 228 I N 0.006 120.661 120.570 0.141 0.000 2.163 228 I HA -0.336 3.830 4.170 -0.008 0.000 0.243 228 I C 2.837 178.985 176.117 0.050 0.000 1.085 228 I CA 1.422 62.778 61.300 0.094 0.000 1.347 228 I CB -0.466 37.471 38.000 -0.105 0.000 1.044 228 I HN 0.192 nan 8.210 nan 0.000 0.408 229 R N 1.075 121.588 120.500 0.022 0.000 2.080 229 R HA -0.186 4.149 4.340 -0.008 0.000 0.236 229 R C 2.353 178.683 176.300 0.050 0.000 1.137 229 R CA 1.907 58.017 56.100 0.016 0.000 0.943 229 R CB -0.344 29.958 30.300 0.002 0.000 0.846 229 R HN 0.322 nan 8.270 nan 0.000 0.431 230 I N -0.028 120.580 120.570 0.063 0.000 2.226 230 I HA -0.230 3.935 4.170 -0.008 0.000 0.245 230 I C 2.145 178.330 176.117 0.113 0.000 1.100 230 I CA 1.478 62.819 61.300 0.067 0.000 1.374 230 I CB -0.363 37.667 38.000 0.049 0.000 1.057 230 I HN 0.194 nan 8.210 nan 0.000 0.413 231 T N -0.048 114.618 114.554 0.186 0.000 2.821 231 T HA -0.155 4.191 4.350 -0.008 0.000 0.267 231 T C 1.731 176.646 174.700 0.359 0.000 1.046 231 T CA 1.207 63.495 62.100 0.313 0.000 1.139 231 T CB -0.260 68.883 68.868 0.459 0.000 0.871 231 T HN 0.414 nan 8.240 nan 0.000 0.454 232 E N 0.933 121.267 120.200 0.223 0.000 2.110 232 E HA -0.128 4.217 4.350 -0.008 0.000 0.193 232 E C 2.304 178.988 176.600 0.139 0.000 0.988 232 E CA 0.930 57.421 56.400 0.152 0.000 0.804 232 E CB -0.044 29.680 29.700 0.040 0.000 0.745 232 E HN 0.603 nan 8.360 nan 0.000 0.458 233 E N 0.331 120.593 120.200 0.104 0.000 2.107 233 E HA -0.114 4.231 4.350 -0.008 0.000 0.191 233 E C 2.071 178.706 176.600 0.058 0.000 0.982 233 E CA 0.516 56.956 56.400 0.067 0.000 0.809 233 E CB 0.069 29.794 29.700 0.041 0.000 0.756 233 E HN 0.252 nan 8.360 nan 0.000 0.459 234 I N 0.044 120.650 120.570 0.060 0.000 2.202 234 I HA -0.233 3.933 4.170 -0.008 0.000 0.242 234 I C 1.677 177.737 176.117 -0.096 0.000 1.091 234 I CA 1.147 62.420 61.300 -0.045 0.000 1.368 234 I CB -0.047 37.894 38.000 -0.098 0.000 1.058 234 I HN 0.047 nan 8.210 nan 0.000 0.410 235 F N 0.992 120.968 119.950 0.043 0.000 2.710 235 F HA -0.065 4.457 4.527 -0.009 0.000 0.298 235 F C 1.567 177.387 175.800 0.033 0.000 1.137 235 F CA 1.014 59.040 58.000 0.043 0.000 1.444 235 F CB -0.534 38.503 39.000 0.062 0.000 1.111 235 F HN 0.179 nan 8.300 nan 0.000 0.580 236 T N -1.445 113.218 114.554 0.182 0.000 4.096 236 T HA -0.320 4.025 4.350 -0.008 0.000 0.343 236 T C -0.198 174.567 174.700 0.107 0.000 0.756 236 T CA 0.914 63.080 62.100 0.109 0.000 1.914 236 T CB -2.233 66.676 68.868 0.068 0.000 1.873 236 T HN 0.598 nan 8.240 nan 0.000 0.850 237 E N 0.400 120.676 120.200 0.126 0.000 2.412 237 E HA 0.378 4.723 4.350 -0.008 0.000 0.279 237 E C -0.992 175.625 176.600 0.029 0.000 0.984 237 E CA -0.763 55.679 56.400 0.070 0.000 0.788 237 E CB 1.372 31.114 29.700 0.071 0.000 1.277 237 E HN 0.482 nan 8.360 nan 0.000 0.455 238 D N 1.613 122.001 120.400 -0.020 0.000 2.382 238 D HA 0.044 4.680 4.640 -0.008 0.000 0.240 238 D C 0.773 176.992 176.300 -0.134 0.000 1.146 238 D CA 0.337 54.291 54.000 -0.077 0.000 0.897 238 D CB 1.500 42.255 40.800 -0.075 0.000 1.197 238 D HN 0.517 nan 8.370 nan 0.000 0.432 239 A N 1.938 124.593 122.820 -0.274 0.000 1.908 239 A HA -0.208 4.107 4.320 -0.008 0.000 0.218 239 A C 2.321 179.746 177.584 -0.266 0.000 1.181 239 A CA 2.736 54.467 52.037 -0.510 0.000 0.627 239 A CB -1.336 16.994 19.000 -1.117 0.000 0.818 239 A HN 0.828 nan 8.150 nan 0.000 0.445 240 E N -0.375 119.710 120.200 -0.191 0.000 2.077 240 E HA -0.149 4.197 4.350 -0.008 0.000 0.193 240 E C 2.155 178.721 176.600 -0.055 0.000 0.989 240 E CA 1.836 58.178 56.400 -0.097 0.000 0.800 240 E CB -1.063 28.599 29.700 -0.063 0.000 0.746 240 E HN 0.673 nan 8.360 nan 0.000 0.452 241 S N 0.059 115.724 115.700 -0.058 0.000 2.387 241 S HA 0.021 4.486 4.470 -0.008 0.000 0.226 241 S C 2.165 176.724 174.600 -0.068 0.000 1.026 241 S CA 0.991 59.171 58.200 -0.035 0.000 0.972 241 S CB -0.268 62.918 63.200 -0.024 0.000 0.814 241 S HN 0.551 nan 8.310 nan 0.000 0.477 242 I N 1.444 121.937 120.570 -0.130 0.000 2.208 242 I HA -0.172 3.993 4.170 -0.008 0.000 0.245 242 I C 2.148 178.112 176.117 -0.254 0.000 1.097 242 I CA 0.976 62.102 61.300 -0.290 0.000 1.363 242 I CB -0.601 37.124 38.000 -0.457 0.000 1.051 242 I HN 0.145 nan 8.210 nan 0.000 0.413 243 V N 0.996 120.818 119.914 -0.153 0.000 2.307 243 V HA -0.248 3.867 4.120 -0.008 0.000 0.245 243 V C 2.321 178.297 176.094 -0.197 0.000 1.045 243 V CA 1.790 63.950 62.300 -0.232 0.000 1.024 243 V CB -0.456 31.275 31.823 -0.154 0.000 0.651 243 V HN 0.325 nan 8.190 nan 0.000 0.449 244 I N 0.699 121.236 120.570 -0.055 0.000 2.179 244 I HA -0.228 3.937 4.170 -0.008 0.000 0.242 244 I C 2.406 178.592 176.117 0.115 0.000 1.088 244 I CA 1.497 62.841 61.300 0.073 0.000 1.357 244 I CB -0.547 37.537 38.000 0.140 0.000 1.051 244 I HN 0.358 nan 8.210 nan 0.000 0.409 245 N N 0.564 119.311 118.700 0.078 0.000 2.166 245 N HA -0.171 4.565 4.740 -0.008 0.000 0.186 245 N C 1.764 177.335 175.510 0.102 0.000 1.019 245 N CA 1.142 54.266 53.050 0.123 0.000 0.856 245 N CB -0.300 38.221 38.487 0.057 0.000 0.993 245 N HN 0.351 nan 8.380 nan 0.000 0.426 246 E N 0.997 121.171 120.200 -0.044 0.000 2.152 246 E HA -0.037 4.308 4.350 -0.008 0.000 0.192 246 E C 2.018 178.659 176.600 0.067 0.000 0.983 246 E CA 0.449 56.821 56.400 -0.047 0.000 0.818 246 E CB -0.027 29.468 29.700 -0.342 0.000 0.758 246 E HN 0.398 nan 8.360 nan 0.000 0.467 247 R N -0.257 120.196 120.500 -0.077 0.000 2.062 247 R HA -0.123 4.213 4.340 -0.008 0.000 0.231 247 R C 2.366 178.779 176.300 0.187 0.000 1.136 247 R CA 1.262 57.365 56.100 0.005 0.000 0.948 247 R CB -0.414 29.681 30.300 -0.342 0.000 0.845 247 R HN 0.214 nan 8.270 nan 0.000 0.430 248 Y N 0.604 121.060 120.300 0.261 0.000 2.224 248 Y HA -0.136 4.410 4.550 -0.006 0.000 0.289 248 Y C 2.506 178.520 175.900 0.191 0.000 1.146 248 Y CA 0.940 59.176 58.100 0.227 0.000 1.182 248 Y CB -0.730 37.831 38.460 0.168 0.000 0.983 248 Y HN 0.136 nan 8.280 nan 0.000 0.524 249 A N -0.395 122.629 122.820 0.340 0.000 1.902 249 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 249 A C 2.159 179.895 177.584 0.254 0.000 1.181 249 A CA 1.598 53.787 52.037 0.253 0.000 0.623 249 A CB -1.324 17.814 19.000 0.230 0.000 0.818 249 A HN 0.485 nan 8.150 nan 0.000 0.443 250 F N 0.365 120.425 119.950 0.185 0.000 2.146 250 F HA -0.112 4.412 4.527 -0.005 0.000 0.298 250 F C 1.907 177.772 175.800 0.107 0.000 1.096 250 F CA 1.621 59.702 58.000 0.136 0.000 1.275 250 F CB -0.178 38.921 39.000 0.165 0.000 1.008 250 F HN 0.171 nan 8.300 nan 0.000 0.480 251 I N 0.754 121.470 120.570 0.243 0.000 2.226 251 I HA -0.245 3.921 4.170 -0.008 0.000 0.245 251 I C 2.818 178.961 176.117 0.044 0.000 1.100 251 I CA 1.703 63.095 61.300 0.152 0.000 1.374 251 I CB -1.078 37.099 38.000 0.296 0.000 1.057 251 I HN 0.341 nan 8.210 nan 0.000 0.413 252 E N 1.116 121.363 120.200 0.078 0.000 2.072 252 E HA -0.217 4.129 4.350 -0.008 0.000 0.191 252 E C 2.229 178.800 176.600 -0.047 0.000 0.985 252 E CA 1.187 57.605 56.400 0.030 0.000 0.801 252 E CB -0.672 29.064 29.700 0.059 0.000 0.750 252 E HN 0.467 nan 8.360 nan 0.000 0.452 253 R N -0.349 120.095 120.500 -0.093 0.000 2.091 253 R HA -0.065 4.271 4.340 -0.008 0.000 0.238 253 R C 2.503 178.643 176.300 -0.267 0.000 1.136 253 R CA 1.399 57.397 56.100 -0.170 0.000 0.959 253 R CB -0.518 29.666 30.300 -0.193 0.000 0.856 253 R HN 0.376 nan 8.270 nan 0.000 0.437 254 V N 0.037 119.736 119.914 -0.358 0.000 2.548 254 V HA -0.205 3.910 4.120 -0.008 0.000 0.249 254 V C 1.749 177.747 176.094 -0.160 0.000 1.055 254 V CA 1.189 63.302 62.300 -0.311 0.000 1.065 254 V CB -0.127 31.474 31.823 -0.370 0.000 0.681 254 V HN 0.450 nan 8.190 nan 0.000 0.462 255 C N 0.693 119.930 119.300 -0.105 0.000 2.507 255 C HA 0.154 4.609 4.460 -0.008 0.000 0.301 255 C C 2.701 177.654 174.990 -0.063 0.000 1.351 255 C CA 0.455 59.442 59.018 -0.052 0.000 1.650 255 C CB -1.752 25.982 27.740 -0.010 0.000 1.676 255 C HN 0.729 nan 8.230 nan 0.000 0.594 256 Q N -0.136 119.598 119.800 -0.111 0.000 2.436 256 Q HA -0.038 4.298 4.340 -0.008 0.000 0.209 256 Q C 1.694 177.638 176.000 -0.093 0.000 0.965 256 Q CA 1.299 57.036 55.803 -0.109 0.000 0.910 256 Q CB -0.306 28.336 28.738 -0.159 0.000 0.980 256 Q HN 0.694 nan 8.270 nan 0.000 0.491 257 M N -1.109 118.442 119.600 -0.081 0.000 2.653 257 M HA 0.511 4.986 4.480 -0.008 0.000 0.259 257 M C 1.257 177.556 176.300 -0.001 0.000 1.244 257 M CA 0.339 55.622 55.300 -0.029 0.000 1.163 257 M CB -0.614 31.994 32.600 0.013 0.000 1.309 257 M HN 0.389 nan 8.290 nan 0.000 0.509 258 A N 0.000 122.819 122.820 -0.002 0.000 2.254 258 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 258 A CA 0.000 52.043 52.037 0.010 0.000 0.836 258 A CB 0.000 19.012 19.000 0.020 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486