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 2yy6_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVILFDLDGT LIDSAKDIAL ALEKTLKELG LEEYYPDNVT KYIGGGVRAL DATA SEQUENCE LEKVLKDKFR EEYVEVFRKH YLENPVVYTK PYPEIPYTLE ALKSKGFKLA DATA SEQUENCE VVSNKLEELS KKILDILNLS GYFDLIVGGD TFGEKKPSPT PVLKTLEILG DATA SEQUENCE EEPEKALIVG DTDADIEAGK RAGTKTALAL WGYVKLNSQI PDFTLSRPSD DATA SEQUENCE LVKLXDN 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.495 176.300 0.324 0.000 0.893 2 R CA 0.000 56.289 56.100 0.314 0.000 0.921 2 R CB 0.000 30.569 30.300 0.448 0.000 0.687 3 V N 3.070 123.093 119.914 0.181 0.000 2.581 3 V HA 0.567 4.708 4.120 0.035 0.000 0.303 3 V C -0.121 176.006 176.094 0.056 0.000 1.041 3 V CA -0.832 61.553 62.300 0.142 0.000 0.907 3 V CB 2.026 33.917 31.823 0.113 0.000 0.994 3 V HN 0.475 nan 8.190 nan 0.000 0.442 4 I N 5.465 126.057 120.570 0.037 0.000 2.439 4 I HA 0.451 4.642 4.170 0.035 0.000 0.285 4 I C -0.520 175.543 176.117 -0.090 0.000 1.021 4 I CA -0.381 60.838 61.300 -0.135 0.000 1.091 4 I CB 1.641 39.498 38.000 -0.240 0.000 1.242 4 I HN 0.406 nan 8.210 nan 0.000 0.439 5 L N 6.357 127.490 121.223 -0.150 0.000 2.287 5 L HA 0.531 4.892 4.340 0.035 0.000 0.287 5 L C -0.669 176.120 176.870 -0.135 0.000 1.022 5 L CA -0.448 54.373 54.840 -0.030 0.000 0.814 5 L CB 0.924 42.986 42.059 0.005 0.000 1.217 5 L HN 0.268 nan 8.230 nan 0.000 0.420 6 F N 0.439 120.415 119.950 0.042 0.000 2.458 6 F HA 0.375 4.918 4.527 0.027 0.000 0.330 6 F C 0.584 176.381 175.800 -0.005 0.000 1.082 6 F CA -0.611 57.415 58.000 0.044 0.000 0.995 6 F CB 1.376 40.433 39.000 0.095 0.000 1.170 6 F HN 0.420 nan 8.300 nan 0.000 0.478 7 D N 0.956 121.487 120.400 0.217 0.000 2.383 7 D HA 0.220 4.881 4.640 0.035 0.000 0.248 7 D C 0.555 176.941 176.300 0.143 0.000 1.170 7 D CA -0.263 53.808 54.000 0.118 0.000 0.977 7 D CB 1.179 42.027 40.800 0.080 0.000 1.120 7 D HN 0.290 nan 8.370 nan 0.000 0.481 8 L N 0.488 121.767 121.223 0.092 0.000 2.255 8 L HA 0.183 4.544 4.340 0.035 0.000 0.196 8 L C -0.086 176.875 176.870 0.153 0.000 1.202 8 L CA 0.990 55.888 54.840 0.096 0.000 0.819 8 L CB -0.375 41.717 42.059 0.054 0.000 1.006 8 L HN 0.250 nan 8.230 nan 0.000 0.480 9 D N 0.327 120.809 120.400 0.137 0.000 2.423 9 D HA 0.306 4.967 4.640 0.035 0.000 0.238 9 D C 1.100 177.523 176.300 0.205 0.000 1.142 9 D CA 1.142 55.242 54.000 0.166 0.000 0.884 9 D CB 0.445 41.321 40.800 0.127 0.000 1.199 9 D HN 0.667 nan 8.370 nan 0.000 0.438 10 G N 1.421 110.401 108.800 0.300 0.000 2.196 10 G HA2 -0.346 3.635 3.960 0.035 0.000 0.268 10 G HA3 -0.346 3.635 3.960 0.035 0.000 0.268 10 G C 0.982 176.033 174.900 0.253 0.000 0.975 10 G CA 1.211 46.522 45.100 0.352 0.000 0.648 10 G HN 0.557 nan 8.290 nan 0.000 0.538 11 T N -0.913 113.827 114.554 0.311 0.000 3.321 11 T HA 0.324 4.695 4.350 0.035 0.000 0.251 11 T C 2.271 177.318 174.700 0.578 0.000 0.999 11 T CA 0.697 62.928 62.100 0.218 0.000 1.186 11 T CB -0.001 68.970 68.868 0.172 0.000 1.163 11 T HN 0.107 nan 8.240 nan 0.000 0.399 12 L N 1.160 122.668 121.223 0.475 0.000 2.168 12 L HA 0.446 4.807 4.340 0.035 0.000 0.203 12 L C 0.743 177.875 176.870 0.438 0.000 1.078 12 L CA 0.585 55.671 54.840 0.411 0.000 0.780 12 L CB 0.063 42.239 42.059 0.196 0.000 0.939 12 L HN 0.361 nan 8.230 nan 0.000 0.451 13 I N -4.144 116.630 120.570 0.340 0.000 2.646 13 I HA 0.401 4.592 4.170 0.035 0.000 0.299 13 I C -1.002 175.097 176.117 -0.030 0.000 1.036 13 I CA -0.801 60.564 61.300 0.109 0.000 1.074 13 I CB 2.150 40.208 38.000 0.096 0.000 1.258 13 I HN -0.221 nan 8.210 nan 0.000 0.430 14 D N 3.910 124.071 120.400 -0.399 0.000 2.524 14 D HA 0.186 4.847 4.640 0.035 0.000 0.222 14 D C 0.743 176.989 176.300 -0.090 0.000 1.142 14 D CA -0.185 53.581 54.000 -0.390 0.000 0.973 14 D CB 0.748 41.153 40.800 -0.658 0.000 1.025 14 D HN 0.669 nan 8.370 nan 0.000 0.519 15 S N 1.090 116.799 115.700 0.016 0.000 2.577 15 S HA 0.216 4.707 4.470 0.035 0.000 0.219 15 S C 1.877 176.497 174.600 0.034 0.000 0.962 15 S CA 0.106 58.346 58.200 0.067 0.000 0.921 15 S CB 0.575 63.850 63.200 0.125 0.000 0.789 15 S HN 0.307 nan 8.310 nan 0.000 0.497 16 A N 2.937 125.751 122.820 -0.011 0.000 1.873 16 A HA -0.169 4.172 4.320 0.035 0.000 0.218 16 A C 2.223 179.776 177.584 -0.052 0.000 1.193 16 A CA 1.924 53.926 52.037 -0.058 0.000 0.629 16 A CB -0.783 18.143 19.000 -0.124 0.000 0.826 16 A HN 0.524 nan 8.150 nan 0.000 0.447 17 K N -0.791 119.576 120.400 -0.054 0.000 2.032 17 K HA -0.193 4.148 4.320 0.035 0.000 0.209 17 K C 1.710 178.250 176.600 -0.099 0.000 1.048 17 K CA 1.783 57.997 56.287 -0.122 0.000 0.927 17 K CB -0.231 32.148 32.500 -0.202 0.000 0.712 17 K HN 0.455 nan 8.250 nan 0.000 0.441 18 D N 0.480 120.888 120.400 0.013 0.000 2.117 18 D HA -0.149 4.512 4.640 0.035 0.000 0.197 18 D C 1.867 178.185 176.300 0.029 0.000 0.987 18 D CA 0.846 54.909 54.000 0.106 0.000 0.829 18 D CB -0.104 40.873 40.800 0.296 0.000 0.961 18 D HN 0.107 nan 8.370 nan 0.000 0.460 19 I N 1.388 121.920 120.570 -0.064 0.000 2.127 19 I HA -0.240 3.951 4.170 0.035 0.000 0.241 19 I C 2.499 178.626 176.117 0.016 0.000 1.075 19 I CA 0.921 62.136 61.300 -0.142 0.000 1.334 19 I CB -1.350 36.594 38.000 -0.093 0.000 1.040 19 I HN -0.097 nan 8.210 nan 0.000 0.405 20 A N 0.726 123.559 122.820 0.021 0.000 1.940 20 A HA -0.175 4.166 4.320 0.035 0.000 0.219 20 A C 2.426 180.078 177.584 0.114 0.000 1.176 20 A CA 1.399 53.497 52.037 0.102 0.000 0.631 20 A CB -0.817 18.235 19.000 0.085 0.000 0.814 20 A HN 0.424 nan 8.150 nan 0.000 0.446 21 L N -1.023 120.198 121.223 -0.003 0.000 2.056 21 L HA -0.156 4.205 4.340 0.035 0.000 0.207 21 L C 3.083 179.905 176.870 -0.080 0.000 1.078 21 L CA 1.008 55.814 54.840 -0.055 0.000 0.749 21 L CB -0.500 41.514 42.059 -0.075 0.000 0.901 21 L HN 0.426 nan 8.230 nan 0.000 0.433 22 A N -0.091 122.664 122.820 -0.107 0.000 1.972 22 A HA -0.203 4.138 4.320 0.035 0.000 0.219 22 A C 2.191 179.557 177.584 -0.364 0.000 1.169 22 A CA 1.554 53.410 52.037 -0.302 0.000 0.635 22 A CB -0.572 18.116 19.000 -0.520 0.000 0.810 22 A HN 0.349 nan 8.150 nan 0.000 0.446 23 L N -0.093 121.123 121.223 -0.012 0.000 2.109 23 L HA -0.062 4.299 4.340 0.035 0.000 0.207 23 L C 2.156 179.134 176.870 0.180 0.000 1.086 23 L CA 2.544 57.570 54.840 0.310 0.000 0.760 23 L CB -0.515 41.798 42.059 0.424 0.000 0.910 23 L HN 0.565 nan 8.230 nan 0.000 0.437 24 E N -0.488 119.775 120.200 0.105 0.000 2.077 24 E HA -0.251 4.120 4.350 0.035 0.000 0.193 24 E C 2.146 178.641 176.600 -0.176 0.000 0.989 24 E CA 1.166 57.495 56.400 -0.117 0.000 0.800 24 E CB -0.003 29.502 29.700 -0.325 0.000 0.746 24 E HN 0.496 nan 8.360 nan 0.000 0.452 25 K N -0.335 119.922 120.400 -0.240 0.000 2.026 25 K HA -0.108 4.233 4.320 0.035 0.000 0.208 25 K C 2.246 178.572 176.600 -0.458 0.000 1.048 25 K CA 1.800 57.831 56.287 -0.426 0.000 0.929 25 K CB -0.147 31.979 32.500 -0.625 0.000 0.713 25 K HN 0.135 nan 8.250 nan 0.000 0.439 26 T N 2.191 116.565 114.554 -0.300 0.000 2.652 26 T HA -0.143 4.228 4.350 0.035 0.000 0.267 26 T C 1.885 176.543 174.700 -0.070 0.000 1.039 26 T CA 1.193 63.249 62.100 -0.072 0.000 1.153 26 T CB -0.252 68.692 68.868 0.126 0.000 0.863 26 T HN 0.120 nan 8.240 nan 0.000 0.428 27 L N 1.323 122.525 121.223 -0.034 0.000 2.042 27 L HA -0.151 4.210 4.340 0.035 0.000 0.210 27 L C 2.887 179.720 176.870 -0.062 0.000 1.076 27 L CA 1.372 56.194 54.840 -0.029 0.000 0.749 27 L CB -0.650 41.449 42.059 0.067 0.000 0.893 27 L HN 0.283 nan 8.230 nan 0.000 0.432 28 K N 1.034 121.377 120.400 -0.095 0.000 2.026 28 K HA -0.268 4.073 4.320 0.035 0.000 0.208 28 K C 1.788 178.342 176.600 -0.076 0.000 1.048 28 K CA 2.038 58.268 56.287 -0.095 0.000 0.929 28 K CB -0.401 32.022 32.500 -0.130 0.000 0.713 28 K HN 0.407 nan 8.250 nan 0.000 0.439 29 E N 0.774 120.925 120.200 -0.082 0.000 2.077 29 E HA -0.124 4.247 4.350 0.035 0.000 0.193 29 E C 2.162 178.740 176.600 -0.036 0.000 0.989 29 E CA 0.934 57.319 56.400 -0.025 0.000 0.800 29 E CB -0.014 29.728 29.700 0.069 0.000 0.746 29 E HN 0.412 nan 8.360 nan 0.000 0.452 30 L N -0.439 120.732 121.223 -0.087 0.000 2.552 30 L HA 0.091 4.452 4.340 0.035 0.000 0.227 30 L C 1.423 178.235 176.870 -0.097 0.000 1.146 30 L CA 0.558 55.306 54.840 -0.153 0.000 0.858 30 L CB -0.161 41.663 42.059 -0.392 0.000 0.969 30 L HN 0.416 nan 8.230 nan 0.000 0.451 31 G N 0.789 109.556 108.800 -0.055 0.000 2.160 31 G HA2 -0.270 3.711 3.960 0.035 0.000 0.244 31 G HA3 -0.270 3.711 3.960 0.035 0.000 0.244 31 G C 0.324 175.237 174.900 0.022 0.000 1.022 31 G CA 0.079 45.170 45.100 -0.015 0.000 0.741 31 G HN 0.361 nan 8.290 nan 0.000 0.508 32 L N -0.473 120.765 121.223 0.025 0.000 3.168 32 L HA 0.294 4.655 4.340 0.035 0.000 0.277 32 L C 1.582 178.549 176.870 0.162 0.000 1.245 32 L CA 0.030 54.962 54.840 0.154 0.000 1.035 32 L CB 0.494 42.626 42.059 0.120 0.000 1.399 32 L HN 0.146 nan 8.230 nan 0.000 0.580 33 E N 0.474 120.706 120.200 0.052 0.000 2.396 33 E HA -0.240 4.131 4.350 0.035 0.000 0.200 33 E C 1.757 178.369 176.600 0.020 0.000 1.023 33 E CA 0.957 57.375 56.400 0.030 0.000 0.857 33 E CB -0.268 29.404 29.700 -0.046 0.000 0.775 33 E HN 0.535 nan 8.360 nan 0.000 0.525 34 E N 0.383 120.545 120.200 -0.063 0.000 2.347 34 E HA -0.193 4.178 4.350 0.035 0.000 0.196 34 E C 0.798 177.219 176.600 -0.299 0.000 1.008 34 E CA 0.813 57.085 56.400 -0.213 0.000 0.852 34 E CB -0.357 29.131 29.700 -0.352 0.000 0.783 34 E HN 0.510 nan 8.360 nan 0.000 0.505 35 Y N -0.152 120.163 120.300 0.026 0.000 2.466 35 Y HA 0.115 4.685 4.550 0.034 0.000 0.272 35 Y C 0.491 176.372 175.900 -0.031 0.000 1.169 35 Y CA -0.636 57.462 58.100 -0.003 0.000 1.285 35 Y CB -0.193 38.261 38.460 -0.009 0.000 1.078 35 Y HN -0.017 nan 8.280 nan 0.000 0.523 36 Y N 5.451 125.749 120.300 -0.005 0.000 2.632 36 Y HA 0.077 4.649 4.550 0.035 0.000 0.329 36 Y C -1.891 173.952 175.900 -0.095 0.000 1.174 36 Y CA -3.170 54.892 58.100 -0.063 0.000 1.469 36 Y CB 0.236 38.661 38.460 -0.058 0.000 1.242 36 Y HN -0.006 nan 8.280 nan 0.000 0.540 37 P HA 0.020 nan 4.420 nan 0.000 0.272 37 P C -0.379 176.833 177.300 -0.147 0.000 1.230 37 P CA -0.088 62.807 63.100 -0.341 0.000 0.788 37 P CB 1.187 32.521 31.700 -0.610 0.000 0.949 38 D N 0.011 120.409 120.400 -0.003 0.000 2.149 38 D HA -0.069 4.592 4.640 0.035 0.000 0.201 38 D C 0.454 176.786 176.300 0.052 0.000 0.972 38 D CA 1.663 55.692 54.000 0.049 0.000 0.835 38 D CB -0.308 40.525 40.800 0.054 0.000 0.966 38 D HN 0.330 nan 8.370 nan 0.000 0.476 39 N N -0.392 118.350 118.700 0.070 0.000 2.746 39 N HA 0.124 4.885 4.740 0.035 0.000 0.250 39 N C 0.542 176.129 175.510 0.129 0.000 1.146 39 N CA -0.129 52.971 53.050 0.082 0.000 0.828 39 N CB 1.414 39.954 38.487 0.088 0.000 1.158 39 N HN -0.297 nan 8.380 nan 0.000 0.519 40 V N 0.370 120.297 119.914 0.021 0.000 2.490 40 V HA -0.223 3.918 4.120 0.035 0.000 0.250 40 V C 2.352 178.513 176.094 0.112 0.000 1.061 40 V CA 2.240 64.544 62.300 0.008 0.000 1.064 40 V CB -1.155 30.552 31.823 -0.195 0.000 0.670 40 V HN 0.774 nan 8.190 nan 0.000 0.461 41 T N 0.838 115.404 114.554 0.019 0.000 2.897 41 T HA -0.250 4.121 4.350 0.035 0.000 0.271 41 T C 1.507 176.255 174.700 0.079 0.000 1.084 41 T CA 1.633 63.680 62.100 -0.088 0.000 1.123 41 T CB -0.537 68.167 68.868 -0.273 0.000 0.865 41 T HN 0.704 nan 8.240 nan 0.000 0.496 42 K N -0.413 120.047 120.400 0.100 0.000 2.522 42 K HA 0.197 4.538 4.320 0.035 0.000 0.194 42 K C 0.780 177.232 176.600 -0.245 0.000 1.026 42 K CA 0.303 56.577 56.287 -0.022 0.000 1.119 42 K CB -0.326 32.085 32.500 -0.148 0.000 0.856 42 K HN 0.445 nan 8.250 nan 0.000 0.513 43 Y N -0.143 120.156 120.300 -0.001 0.000 2.467 43 Y HA 0.326 4.898 4.550 0.036 0.000 0.259 43 Y C -0.078 175.799 175.900 -0.039 0.000 1.084 43 Y CA -1.020 57.058 58.100 -0.035 0.000 1.275 43 Y CB 0.675 39.088 38.460 -0.078 0.000 1.208 43 Y HN -0.043 nan 8.280 nan 0.000 0.511 44 I N 0.735 121.368 120.570 0.105 0.000 2.421 44 I HA 0.314 4.505 4.170 0.035 0.000 0.291 44 I C 1.036 177.194 176.117 0.067 0.000 1.089 44 I CA 0.244 61.572 61.300 0.045 0.000 1.354 44 I CB 0.511 38.510 38.000 -0.003 0.000 1.413 44 I HN 0.288 nan 8.210 nan 0.000 0.513 45 G N 3.975 112.794 108.800 0.032 0.000 3.680 45 G HA2 0.177 4.158 3.960 0.035 0.000 0.211 45 G HA3 0.177 4.158 3.960 0.035 0.000 0.211 45 G C 0.741 175.645 174.900 0.006 0.000 1.509 45 G CA 0.255 45.374 45.100 0.032 0.000 0.868 45 G HN 0.647 nan 8.290 nan 0.000 0.759 46 G N 0.436 109.226 108.800 -0.017 0.000 4.547 46 G HA2 0.629 4.610 3.960 0.035 0.000 0.301 46 G HA3 0.629 4.610 3.960 0.035 0.000 0.301 46 G C 0.480 175.360 174.900 -0.033 0.000 1.240 46 G CA 0.495 45.581 45.100 -0.024 0.000 0.970 46 G HN 1.628 nan 8.290 nan 0.000 0.574 47 G N -1.071 107.707 108.800 -0.036 0.000 2.497 47 G HA2 -0.015 3.966 3.960 0.035 0.000 0.686 47 G HA3 -0.015 3.966 3.960 0.035 0.000 0.686 47 G C 0.578 175.411 174.900 -0.111 0.000 1.288 47 G CA -0.288 44.785 45.100 -0.045 0.000 0.899 47 G HN 0.509 nan 8.290 nan 0.000 0.608 48 V N 0.728 120.562 119.914 -0.133 0.000 2.358 48 V HA -0.126 4.015 4.120 0.035 0.000 0.246 48 V C 3.018 178.982 176.094 -0.216 0.000 1.047 48 V CA 2.880 64.987 62.300 -0.322 0.000 1.035 48 V CB -0.561 31.128 31.823 -0.224 0.000 0.658 48 V HN 0.778 nan 8.190 nan 0.000 0.452 49 R N 0.368 120.828 120.500 -0.067 0.000 2.081 49 R HA -0.135 4.226 4.340 0.035 0.000 0.235 49 R C 2.222 178.473 176.300 -0.083 0.000 1.131 49 R CA 1.668 57.773 56.100 0.008 0.000 0.960 49 R CB -0.417 29.891 30.300 0.014 0.000 0.856 49 R HN 0.467 nan 8.270 nan 0.000 0.436 50 A N 1.109 123.867 122.820 -0.102 0.000 1.969 50 A HA -0.104 4.237 4.320 0.035 0.000 0.218 50 A C 2.099 179.640 177.584 -0.072 0.000 1.169 50 A CA 1.098 53.072 52.037 -0.106 0.000 0.635 50 A CB -0.476 18.476 19.000 -0.080 0.000 0.810 50 A HN 0.490 nan 8.150 nan 0.000 0.445 51 L N -0.913 120.258 121.223 -0.087 0.000 2.072 51 L HA -0.009 4.352 4.340 0.035 0.000 0.205 51 L C 2.155 179.003 176.870 -0.036 0.000 1.079 51 L CA 1.201 56.002 54.840 -0.066 0.000 0.752 51 L CB -0.180 41.774 42.059 -0.175 0.000 0.906 51 L HN 0.353 nan 8.230 nan 0.000 0.436 52 L N -0.294 120.914 121.223 -0.026 0.000 2.156 52 L HA -0.141 4.220 4.340 0.035 0.000 0.208 52 L C 2.478 179.483 176.870 0.225 0.000 1.095 52 L CA 1.058 55.974 54.840 0.126 0.000 0.770 52 L CB -0.404 41.811 42.059 0.260 0.000 0.914 52 L HN 0.362 nan 8.230 nan 0.000 0.439 53 E N 0.275 120.513 120.200 0.064 0.000 2.047 53 E HA -0.214 4.157 4.350 0.035 0.000 0.191 53 E C 2.175 178.770 176.600 -0.009 0.000 0.987 53 E CA 1.029 57.352 56.400 -0.129 0.000 0.799 53 E CB 0.197 29.683 29.700 -0.355 0.000 0.752 53 E HN 0.232 nan 8.360 nan 0.000 0.449 54 K N 0.046 120.468 120.400 0.036 0.000 2.148 54 K HA -0.089 4.252 4.320 0.035 0.000 0.204 54 K C 2.002 178.724 176.600 0.203 0.000 1.050 54 K CA 0.775 57.148 56.287 0.144 0.000 0.942 54 K CB 0.169 32.808 32.500 0.231 0.000 0.724 54 K HN 0.095 nan 8.250 nan 0.000 0.446 55 V N 1.055 121.009 119.914 0.067 0.000 2.446 55 V HA -0.125 4.016 4.120 0.035 0.000 0.244 55 V C 2.063 178.145 176.094 -0.021 0.000 1.039 55 V CA 1.185 63.429 62.300 -0.093 0.000 1.045 55 V CB -0.107 31.610 31.823 -0.178 0.000 0.681 55 V HN 0.212 nan 8.190 nan 0.000 0.459 56 L N -1.504 119.730 121.223 0.018 0.000 2.416 56 L HA 0.156 4.517 4.340 0.035 0.000 0.216 56 L C 1.621 178.466 176.870 -0.042 0.000 1.098 56 L CA 0.537 55.342 54.840 -0.059 0.000 0.840 56 L CB -0.218 41.877 42.059 0.060 0.000 0.981 56 L HN 0.292 nan 8.230 nan 0.000 0.462 57 K N 0.703 121.125 120.400 0.036 0.000 2.075 57 K HA -0.378 3.963 4.320 0.035 0.000 0.144 57 K C 0.889 177.515 176.600 0.043 0.000 1.038 57 K CA 2.239 58.542 56.287 0.026 0.000 0.321 57 K CB -1.154 31.358 32.500 0.019 0.000 0.709 57 K HN 0.507 nan 8.250 nan 0.000 0.762 58 D N 0.120 120.531 120.400 0.019 0.000 2.347 58 D HA -0.017 4.644 4.640 0.035 0.000 0.215 58 D C 1.165 177.482 176.300 0.028 0.000 0.976 58 D CA 0.997 55.016 54.000 0.031 0.000 0.884 58 D CB 0.092 40.903 40.800 0.018 0.000 0.915 58 D HN 0.221 nan 8.370 nan 0.000 0.526 59 K N -0.451 119.938 120.400 -0.018 0.000 2.525 59 K HA 0.159 4.500 4.320 0.035 0.000 0.192 59 K C -0.160 176.472 176.600 0.054 0.000 1.029 59 K CA -0.233 56.032 56.287 -0.037 0.000 1.029 59 K CB -0.391 31.972 32.500 -0.228 0.000 0.814 59 K HN 0.253 nan 8.250 nan 0.000 0.503 60 F N 1.949 121.873 119.950 -0.042 0.000 2.529 60 F HA 0.119 4.667 4.527 0.035 0.000 0.365 60 F C 0.036 175.714 175.800 -0.204 0.000 1.102 60 F CA 0.010 57.986 58.000 -0.039 0.000 1.271 60 F CB 0.491 39.467 39.000 -0.040 0.000 1.120 60 F HN -0.162 nan 8.300 nan 0.000 0.579 61 R N 4.629 124.225 120.500 -1.506 0.000 2.621 61 R HA 0.117 4.478 4.340 0.035 0.000 0.284 61 R C 0.682 176.105 176.300 -1.461 0.000 0.998 61 R CA -0.474 54.822 56.100 -1.340 0.000 0.895 61 R CB 1.594 30.970 30.300 -1.540 0.000 1.195 61 R HN 0.810 nan 8.270 nan 0.000 0.450 62 E N 2.123 121.895 120.200 -0.713 0.000 2.118 62 E HA -0.234 4.137 4.350 0.035 0.000 0.195 62 E C 0.945 177.408 176.600 -0.228 0.000 0.992 62 E CA 1.799 58.010 56.400 -0.314 0.000 0.804 62 E CB -0.005 29.673 29.700 -0.037 0.000 0.741 62 E HN 0.642 nan 8.360 nan 0.000 0.458 63 E N 0.059 120.108 120.200 -0.252 0.000 2.515 63 E HA -0.195 4.176 4.350 0.035 0.000 0.201 63 E C 0.914 177.568 176.600 0.090 0.000 1.071 63 E CA 0.683 57.043 56.400 -0.068 0.000 0.880 63 E CB -0.370 29.303 29.700 -0.045 0.000 0.828 63 E HN 0.422 nan 8.360 nan 0.000 0.540 64 Y N 0.950 121.154 120.300 -0.161 0.000 2.314 64 Y HA 0.000 4.571 4.550 0.034 0.000 0.294 64 Y C 2.619 178.534 175.900 0.024 0.000 1.119 64 Y CA -0.263 57.780 58.100 -0.094 0.000 1.179 64 Y CB -0.767 37.569 38.460 -0.207 0.000 1.025 64 Y HN -0.092 nan 8.280 nan 0.000 0.541 65 V N 1.050 121.067 119.914 0.171 0.000 2.324 65 V HA -0.285 3.856 4.120 0.035 0.000 0.250 65 V C 2.411 178.637 176.094 0.220 0.000 1.060 65 V CA 2.341 64.760 62.300 0.197 0.000 1.042 65 V CB -0.543 31.385 31.823 0.174 0.000 0.650 65 V HN 0.460 nan 8.190 nan 0.000 0.450 66 E N 0.225 120.523 120.200 0.162 0.000 2.274 66 E HA -0.135 4.236 4.350 0.035 0.000 0.194 66 E C 2.010 178.694 176.600 0.140 0.000 0.996 66 E CA 1.368 57.850 56.400 0.136 0.000 0.840 66 E CB 0.017 29.768 29.700 0.085 0.000 0.772 66 E HN 0.479 nan 8.360 nan 0.000 0.491 67 V N 0.717 120.732 119.914 0.169 0.000 2.453 67 V HA -0.155 3.986 4.120 0.035 0.000 0.247 67 V C 2.162 178.376 176.094 0.201 0.000 1.048 67 V CA 1.627 64.010 62.300 0.140 0.000 1.049 67 V CB -0.831 31.084 31.823 0.152 0.000 0.672 67 V HN 0.236 nan 8.190 nan 0.000 0.457 68 F N 1.412 121.445 119.950 0.138 0.000 2.113 68 F HA -0.019 4.529 4.527 0.034 0.000 0.297 68 F C 1.826 177.741 175.800 0.191 0.000 1.103 68 F CA 1.143 59.245 58.000 0.170 0.000 1.248 68 F CB 0.048 39.128 39.000 0.134 0.000 0.999 68 F HN -0.054 nan 8.300 nan 0.000 0.475 69 R N 1.272 122.035 120.500 0.438 0.000 4.154 69 R HA 0.092 4.453 4.340 0.035 0.000 0.186 69 R C 0.277 176.659 176.300 0.137 0.000 1.750 69 R CA 0.272 56.563 56.100 0.318 0.000 1.431 69 R CB 0.037 30.487 30.300 0.250 0.000 1.383 69 R HN 0.341 nan 8.270 nan 0.000 0.788 70 K N -1.564 118.874 120.400 0.064 0.000 3.124 70 K HA 0.015 4.355 4.320 0.035 0.000 0.239 70 K C 1.176 177.720 176.600 -0.093 0.000 2.430 70 K CA -0.398 55.858 56.287 -0.053 0.000 1.531 70 K CB -0.029 32.398 32.500 -0.122 0.000 2.699 70 K HN 0.222 nan 8.250 nan 0.000 0.516 71 H N -0.652 118.381 119.070 -0.061 0.000 2.387 71 H HA -0.094 4.483 4.556 0.035 0.000 0.299 71 H C 0.049 175.329 175.328 -0.079 0.000 1.090 71 H CA 1.415 57.407 56.048 -0.093 0.000 1.332 71 H CB 0.059 29.728 29.762 -0.156 0.000 1.386 71 H HN 0.116 nan 8.280 nan 0.000 0.516 72 Y N 0.655 120.865 120.300 -0.150 0.000 2.802 72 Y HA 0.355 4.926 4.550 0.035 0.000 0.330 72 Y C 0.142 176.026 175.900 -0.026 0.000 1.193 72 Y CA -0.468 57.547 58.100 -0.142 0.000 1.427 72 Y CB -0.504 37.795 38.460 -0.268 0.000 1.357 72 Y HN 0.119 nan 8.280 nan 0.000 0.501 73 L N 5.275 126.348 121.223 -0.250 0.000 3.288 73 L HA -0.008 4.353 4.340 0.035 0.000 0.473 73 L C -0.289 176.502 176.870 -0.132 0.000 0.950 73 L CA 0.686 55.381 54.840 -0.240 0.000 1.556 73 L CB -0.289 41.687 42.059 -0.137 0.000 1.380 73 L HN 0.667 nan 8.230 nan 0.000 0.448 74 E N -1.726 118.410 120.200 -0.106 0.000 2.722 74 E HA 0.241 4.612 4.350 0.035 0.000 0.179 74 E C -0.338 176.241 176.600 -0.034 0.000 0.918 74 E CA -0.334 56.033 56.400 -0.054 0.000 1.334 74 E CB 0.500 30.181 29.700 -0.032 0.000 1.064 74 E HN 0.317 nan 8.360 nan 0.000 0.513 75 N N 1.223 119.887 118.700 -0.059 0.000 2.542 75 N HA 0.056 4.817 4.740 0.035 0.000 0.253 75 N C -2.258 173.218 175.510 -0.056 0.000 1.461 75 N CA -0.291 52.753 53.050 -0.009 0.000 1.115 75 N CB 1.387 39.907 38.487 0.055 0.000 1.439 75 N HN 0.114 nan 8.380 nan 0.000 0.533 76 P HA 0.013 nan 4.420 nan 0.000 0.223 76 P C 0.162 177.423 177.300 -0.065 0.000 1.151 76 P CA 0.838 63.707 63.100 -0.386 0.000 0.787 76 P CB 0.881 32.353 31.700 -0.380 0.000 0.788 77 V N 0.304 120.214 119.914 -0.007 0.000 2.498 77 V HA 0.137 4.278 4.120 0.035 0.000 0.283 77 V C 0.740 176.867 176.094 0.055 0.000 1.015 77 V CA -0.259 62.069 62.300 0.047 0.000 0.867 77 V CB 1.890 33.724 31.823 0.020 0.000 1.025 77 V HN -0.241 nan 8.190 nan 0.000 0.441 78 V N 2.947 122.931 119.914 0.117 0.000 3.161 78 V HA 0.101 4.242 4.120 0.035 0.000 0.221 78 V C 1.120 177.223 176.094 0.016 0.000 1.296 78 V CA 0.764 63.116 62.300 0.086 0.000 1.306 78 V CB 0.011 31.965 31.823 0.218 0.000 1.171 78 V HN 0.757 nan 8.190 nan 0.000 0.513 79 Y N 0.446 120.760 120.300 0.024 0.000 2.481 79 Y HA 0.220 4.789 4.550 0.033 0.000 0.258 79 Y C 1.303 177.205 175.900 0.003 0.000 1.103 79 Y CA 0.099 58.206 58.100 0.012 0.000 1.287 79 Y CB 0.292 38.760 38.460 0.014 0.000 1.108 79 Y HN 0.119 nan 8.280 nan 0.000 0.529 80 T N 3.355 118.008 114.554 0.165 0.000 2.867 80 T HA 0.188 4.559 4.350 0.035 0.000 0.297 80 T C -0.268 174.451 174.700 0.033 0.000 0.989 80 T CA 0.165 62.316 62.100 0.085 0.000 1.159 80 T CB 0.201 69.134 68.868 0.108 0.000 0.928 80 T HN 0.156 nan 8.240 nan 0.000 0.538 81 K N 3.308 123.699 120.400 -0.016 0.000 2.509 81 K HA 0.531 4.872 4.320 0.035 0.000 0.266 81 K C -3.033 173.529 176.600 -0.063 0.000 0.987 81 K CA -2.272 53.999 56.287 -0.025 0.000 0.868 81 K CB 1.455 33.938 32.500 -0.028 0.000 1.421 81 K HN 0.205 nan 8.250 nan 0.000 0.444 82 P HA 0.086 nan 4.420 nan 0.000 0.274 82 P C -0.965 176.324 177.300 -0.019 0.000 1.237 82 P CA -0.278 62.830 63.100 0.012 0.000 0.793 82 P CB 0.247 31.978 31.700 0.053 0.000 0.977 83 Y N 1.094 121.442 120.300 0.079 0.000 2.426 83 Y HA 0.138 4.724 4.550 0.062 0.000 0.344 83 Y C -1.473 174.402 175.900 -0.042 0.000 1.256 83 Y CA -1.162 56.972 58.100 0.057 0.000 1.451 83 Y CB -0.982 37.547 38.460 0.115 0.000 1.342 83 Y HN 0.334 nan 8.280 nan 0.000 0.600 84 P HA 0.013 nan 4.420 nan 0.000 0.268 84 P C -0.271 176.989 177.300 -0.068 0.000 1.204 84 P CA 0.723 63.838 63.100 0.025 0.000 0.768 84 P CB 0.458 32.180 31.700 0.037 0.000 0.842 85 E N 0.457 120.626 120.200 -0.051 0.000 4.201 85 E HA -0.202 4.169 4.350 0.035 0.000 0.387 85 E C 1.165 177.721 176.600 -0.073 0.000 0.566 85 E CA 0.414 56.784 56.400 -0.050 0.000 1.404 85 E CB -1.433 28.193 29.700 -0.123 0.000 1.860 85 E HN 0.332 nan 8.360 nan 0.000 0.379 86 I N 0.320 120.817 120.570 -0.122 0.000 2.163 86 I HA -0.145 4.046 4.170 0.035 0.000 0.243 86 I C -0.603 175.410 176.117 -0.175 0.000 1.085 86 I CA 1.832 63.047 61.300 -0.143 0.000 1.347 86 I CB -1.925 36.051 38.000 -0.040 0.000 1.044 86 I HN 0.140 nan 8.210 nan 0.000 0.408 87 P HA -0.208 nan 4.420 nan 0.000 0.216 87 P C 1.910 179.065 177.300 -0.241 0.000 1.153 87 P CA 1.359 64.370 63.100 -0.150 0.000 0.848 87 P CB -0.266 31.428 31.700 -0.011 0.000 0.787 88 Y N 0.375 120.565 120.300 -0.183 0.000 2.181 88 Y HA -0.194 4.375 4.550 0.030 0.000 0.288 88 Y C 1.960 177.740 175.900 -0.200 0.000 1.146 88 Y CA 2.023 60.026 58.100 -0.162 0.000 1.164 88 Y CB -1.333 37.059 38.460 -0.113 0.000 0.982 88 Y HN -0.125 nan 8.280 nan 0.000 0.515 89 T N 1.674 115.895 114.554 -0.555 0.000 2.777 89 T HA -0.123 4.248 4.350 0.035 0.000 0.266 89 T C 2.009 176.399 174.700 -0.517 0.000 1.040 89 T CA 1.701 63.452 62.100 -0.582 0.000 1.141 89 T CB -0.454 68.258 68.868 -0.260 0.000 0.868 89 T HN 0.325 nan 8.240 nan 0.000 0.444 90 L N 0.917 121.786 121.223 -0.589 0.000 1.994 90 L HA -0.093 4.268 4.340 0.035 0.000 0.208 90 L C 2.841 179.265 176.870 -0.744 0.000 1.071 90 L CA 1.564 55.977 54.840 -0.712 0.000 0.745 90 L CB -0.648 40.752 42.059 -1.098 0.000 0.892 90 L HN 0.255 nan 8.230 nan 0.000 0.431 91 E N 1.097 120.733 120.200 -0.939 0.000 2.077 91 E HA -0.219 4.152 4.350 0.035 0.000 0.193 91 E C 2.038 178.479 176.600 -0.264 0.000 0.989 91 E CA 1.770 57.904 56.400 -0.443 0.000 0.800 91 E CB -0.205 29.350 29.700 -0.242 0.000 0.746 91 E HN 0.343 nan 8.360 nan 0.000 0.452 92 A N 0.831 123.393 122.820 -0.430 0.000 1.877 92 A HA -0.086 4.255 4.320 0.035 0.000 0.216 92 A C 2.441 179.945 177.584 -0.132 0.000 1.186 92 A CA 1.589 53.423 52.037 -0.339 0.000 0.620 92 A CB -0.838 17.739 19.000 -0.705 0.000 0.822 92 A HN 0.350 nan 8.150 nan 0.000 0.443 93 L N -0.720 120.422 121.223 -0.135 0.000 2.046 93 L HA -0.193 4.168 4.340 0.035 0.000 0.208 93 L C 2.657 179.656 176.870 0.215 0.000 1.077 93 L CA 1.925 56.819 54.840 0.089 0.000 0.747 93 L CB -0.458 41.595 42.059 -0.011 0.000 0.896 93 L HN 0.462 nan 8.230 nan 0.000 0.432 94 K N 0.369 120.811 120.400 0.070 0.000 2.057 94 K HA -0.186 4.155 4.320 0.035 0.000 0.207 94 K C 2.293 178.938 176.600 0.075 0.000 1.049 94 K CA 1.734 58.082 56.287 0.102 0.000 0.931 94 K CB -0.033 32.529 32.500 0.104 0.000 0.714 94 K HN 0.339 nan 8.250 nan 0.000 0.440 95 S N 0.234 115.961 115.700 0.044 0.000 2.481 95 S HA -0.099 4.392 4.470 0.035 0.000 0.231 95 S C 1.585 176.191 174.600 0.010 0.000 0.996 95 S CA 0.853 59.068 58.200 0.026 0.000 0.942 95 S CB -0.013 63.198 63.200 0.019 0.000 0.768 95 S HN 0.290 nan 8.310 nan 0.000 0.520 96 K N 1.039 121.456 120.400 0.028 0.000 2.446 96 K HA 0.277 4.618 4.320 0.035 0.000 0.203 96 K C 0.727 177.187 176.600 -0.232 0.000 1.027 96 K CA 0.419 56.680 56.287 -0.044 0.000 1.166 96 K CB -0.637 31.895 32.500 0.053 0.000 0.869 96 K HN 0.514 nan 8.250 nan 0.000 0.504 97 G N 1.466 110.180 108.800 -0.142 0.000 2.248 97 G HA2 -0.240 3.741 3.960 0.035 0.000 0.263 97 G HA3 -0.240 3.741 3.960 0.035 0.000 0.263 97 G C -0.553 174.181 174.900 -0.276 0.000 1.082 97 G CA -0.202 44.782 45.100 -0.192 0.000 0.863 97 G HN 0.223 nan 8.290 nan 0.000 0.495 98 F N 0.193 120.161 119.950 0.029 0.000 2.469 98 F HA 0.537 5.088 4.527 0.040 0.000 0.332 98 F C 0.879 176.722 175.800 0.070 0.000 1.103 98 F CA -0.898 57.129 58.000 0.046 0.000 0.979 98 F CB 1.562 40.590 39.000 0.047 0.000 1.137 98 F HN -0.072 nan 8.300 nan 0.000 0.463 99 K N 4.311 124.881 120.400 0.283 0.000 2.276 99 K HA 0.530 4.871 4.320 0.035 0.000 0.283 99 K C -0.893 175.868 176.600 0.268 0.000 1.044 99 K CA -0.229 56.190 56.287 0.221 0.000 0.944 99 K CB 0.828 33.430 32.500 0.171 0.000 1.012 99 K HN 0.516 nan 8.250 nan 0.000 0.472 100 L N 1.761 123.163 121.223 0.299 0.000 2.342 100 L HA 0.792 5.153 4.340 0.035 0.000 0.271 100 L C -0.509 176.671 176.870 0.516 0.000 1.008 100 L CA -0.958 54.144 54.840 0.437 0.000 0.818 100 L CB 1.994 44.319 42.059 0.443 0.000 1.296 100 L HN 0.709 nan 8.230 nan 0.000 0.427 101 A N 1.663 124.801 122.820 0.530 0.000 2.589 101 A HA 0.695 5.036 4.320 0.035 0.000 0.296 101 A C -1.444 176.203 177.584 0.106 0.000 1.062 101 A CA -0.450 51.768 52.037 0.302 0.000 0.686 101 A CB 1.911 21.029 19.000 0.198 0.000 1.282 101 A HN 0.313 nan 8.150 nan 0.000 0.404 102 V N 2.183 121.980 119.914 -0.195 0.000 2.304 102 V HA 0.336 4.477 4.120 0.035 0.000 0.269 102 V C -0.353 175.686 176.094 -0.092 0.000 1.036 102 V CA -0.343 61.817 62.300 -0.234 0.000 0.840 102 V CB 1.073 32.599 31.823 -0.495 0.000 1.036 102 V HN 0.616 nan 8.190 nan 0.000 0.466 103 V N 4.969 124.870 119.914 -0.021 0.000 2.288 103 V HA 0.416 4.557 4.120 0.035 0.000 0.266 103 V C 0.408 176.485 176.094 -0.029 0.000 1.048 103 V CA 0.232 62.513 62.300 -0.030 0.000 0.842 103 V CB 1.130 32.953 31.823 0.001 0.000 1.064 103 V HN 0.837 nan 8.190 nan 0.000 0.472 104 S N 3.706 119.376 115.700 -0.050 0.000 2.726 104 S HA 0.519 5.010 4.470 0.035 0.000 0.308 104 S C 0.265 174.842 174.600 -0.038 0.000 1.115 104 S CA -0.753 57.431 58.200 -0.027 0.000 0.965 104 S CB 1.604 64.797 63.200 -0.012 0.000 1.145 104 S HN 0.633 nan 8.310 nan 0.000 0.532 105 N N 1.764 120.454 118.700 -0.018 0.000 2.458 105 N HA 0.261 5.022 4.740 0.035 0.000 0.274 105 N C -0.902 174.606 175.510 -0.003 0.000 1.242 105 N CA -0.033 53.005 53.050 -0.020 0.000 0.904 105 N CB 0.424 38.901 38.487 -0.017 0.000 1.206 105 N HN 0.487 nan 8.380 nan 0.000 0.510 106 K N 0.594 120.998 120.400 0.006 0.000 2.318 106 K HA 0.289 4.630 4.320 0.035 0.000 0.249 106 K C -0.423 176.192 176.600 0.025 0.000 0.942 106 K CA -0.732 55.577 56.287 0.037 0.000 0.808 106 K CB 1.672 34.215 32.500 0.072 0.000 1.189 106 K HN -0.190 nan 8.250 nan 0.000 0.428 107 L N 3.618 124.868 121.223 0.045 0.000 2.795 107 L HA -0.147 4.214 4.340 0.035 0.000 0.290 107 L C 1.672 178.550 176.870 0.012 0.000 1.206 107 L CA 1.040 55.899 54.840 0.032 0.000 0.919 107 L CB 0.136 42.231 42.059 0.059 0.000 1.227 107 L HN 0.833 nan 8.230 nan 0.000 0.483 108 E N 2.932 123.124 120.200 -0.014 0.000 2.204 108 E HA -0.221 4.150 4.350 0.035 0.000 0.194 108 E C 1.395 177.991 176.600 -0.007 0.000 0.989 108 E CA 1.294 57.678 56.400 -0.027 0.000 0.824 108 E CB 0.311 29.979 29.700 -0.055 0.000 0.756 108 E HN 0.836 nan 8.360 nan 0.000 0.477 109 E N -0.018 120.185 120.200 0.004 0.000 2.216 109 E HA -0.132 4.239 4.350 0.035 0.000 0.192 109 E C 2.113 178.718 176.600 0.009 0.000 0.988 109 E CA 0.299 56.705 56.400 0.009 0.000 0.834 109 E CB 0.126 29.834 29.700 0.012 0.000 0.772 109 E HN 0.198 nan 8.360 nan 0.000 0.479 110 L N -0.063 121.170 121.223 0.016 0.000 2.249 110 L HA 0.099 4.460 4.340 0.035 0.000 0.207 110 L C 2.073 178.955 176.870 0.021 0.000 1.090 110 L CA 1.027 55.877 54.840 0.016 0.000 0.802 110 L CB -0.015 42.068 42.059 0.040 0.000 0.947 110 L HN -0.075 nan 8.230 nan 0.000 0.453 111 S N -0.160 115.551 115.700 0.020 0.000 2.399 111 S HA -0.171 4.320 4.470 0.035 0.000 0.231 111 S C 1.885 176.491 174.600 0.010 0.000 1.022 111 S CA 1.399 59.606 58.200 0.011 0.000 0.983 111 S CB -0.207 62.983 63.200 -0.016 0.000 0.803 111 S HN 0.441 nan 8.310 nan 0.000 0.480 112 K N 0.900 121.307 120.400 0.012 0.000 2.167 112 K HA 0.011 4.352 4.320 0.035 0.000 0.203 112 K C 2.214 178.829 176.600 0.026 0.000 1.052 112 K CA 0.702 57.004 56.287 0.025 0.000 0.956 112 K CB -0.038 32.476 32.500 0.023 0.000 0.735 112 K HN 0.224 nan 8.250 nan 0.000 0.451 113 K N 1.539 121.947 120.400 0.014 0.000 2.007 113 K HA -0.075 4.266 4.320 0.035 0.000 0.206 113 K C 1.983 178.587 176.600 0.007 0.000 1.047 113 K CA 1.098 57.387 56.287 0.003 0.000 0.937 113 K CB -0.037 32.453 32.500 -0.016 0.000 0.718 113 K HN -0.003 nan 8.250 nan 0.000 0.438 114 I N 1.507 122.084 120.570 0.010 0.000 2.335 114 I HA -0.288 3.903 4.170 0.035 0.000 0.251 114 I C 2.146 178.291 176.117 0.047 0.000 1.129 114 I CA 1.061 62.375 61.300 0.023 0.000 1.402 114 I CB -0.248 37.779 38.000 0.045 0.000 1.069 114 I HN 0.196 nan 8.210 nan 0.000 0.424 115 L N 0.098 121.359 121.223 0.062 0.000 2.156 115 L HA -0.160 4.201 4.340 0.035 0.000 0.208 115 L C 2.015 178.933 176.870 0.080 0.000 1.095 115 L CA 1.007 55.907 54.840 0.100 0.000 0.770 115 L CB -0.538 41.605 42.059 0.140 0.000 0.914 115 L HN 0.173 nan 8.230 nan 0.000 0.439 116 D N 0.269 120.700 120.400 0.051 0.000 2.117 116 D HA -0.143 4.518 4.640 0.035 0.000 0.198 116 D C 2.042 178.354 176.300 0.020 0.000 0.982 116 D CA 1.195 55.212 54.000 0.029 0.000 0.828 116 D CB -0.010 40.800 40.800 0.017 0.000 0.967 116 D HN 0.133 nan 8.370 nan 0.000 0.464 117 I N 0.122 120.703 120.570 0.019 0.000 2.614 117 I HA -0.114 4.077 4.170 0.035 0.000 0.258 117 I C 1.781 177.911 176.117 0.021 0.000 1.189 117 I CA 0.809 62.116 61.300 0.012 0.000 1.462 117 I CB -0.057 37.945 38.000 0.004 0.000 1.092 117 I HN 0.032 nan 8.210 nan 0.000 0.442 118 L N -0.064 121.182 121.223 0.038 0.000 2.693 118 L HA 0.216 4.577 4.340 0.035 0.000 0.235 118 L C 0.175 177.080 176.870 0.057 0.000 1.127 118 L CA -0.063 54.806 54.840 0.049 0.000 0.914 118 L CB -0.209 41.890 42.059 0.066 0.000 1.193 118 L HN 0.201 nan 8.230 nan 0.000 0.502 119 N N 0.668 119.392 118.700 0.041 0.000 2.740 119 N HA -0.193 4.568 4.740 0.035 0.000 0.248 119 N C 0.472 176.005 175.510 0.039 0.000 1.062 119 N CA 0.767 53.827 53.050 0.017 0.000 0.704 119 N CB -1.405 37.088 38.487 0.010 0.000 0.968 119 N HN 0.362 nan 8.380 nan 0.000 0.547 120 L N -1.935 119.348 121.223 0.100 0.000 2.672 120 L HA 0.143 4.504 4.340 0.035 0.000 0.236 120 L C 1.827 178.787 176.870 0.151 0.000 1.092 120 L CA 0.096 55.060 54.840 0.207 0.000 0.887 120 L CB -0.053 42.198 42.059 0.321 0.000 1.168 120 L HN 0.027 nan 8.230 nan 0.000 0.502 121 S N 1.369 117.159 115.700 0.149 0.000 2.381 121 S HA -0.237 4.254 4.470 0.035 0.000 0.230 121 S C 2.039 176.673 174.600 0.057 0.000 1.052 121 S CA 1.893 60.208 58.200 0.191 0.000 1.068 121 S CB -0.753 62.503 63.200 0.093 0.000 0.918 121 S HN 0.614 nan 8.310 nan 0.000 0.448 122 G N -0.320 108.372 108.800 -0.180 0.000 2.501 122 G HA2 -0.188 3.793 3.960 0.035 0.000 0.220 122 G HA3 -0.188 3.793 3.960 0.035 0.000 0.220 122 G C 0.915 175.604 174.900 -0.352 0.000 1.114 122 G CA 0.637 45.570 45.100 -0.278 0.000 0.757 122 G HN 0.569 nan 8.290 nan 0.000 0.559 123 Y N -0.438 119.672 120.300 -0.317 0.000 2.457 123 Y HA 0.280 4.853 4.550 0.038 0.000 0.292 123 Y C 0.521 176.153 175.900 -0.446 0.000 1.125 123 Y CA -0.760 57.064 58.100 -0.461 0.000 1.254 123 Y CB -0.175 37.856 38.460 -0.716 0.000 1.012 123 Y HN 0.036 nan 8.280 nan 0.000 0.555 124 F N 0.911 120.955 119.950 0.156 0.000 2.424 124 F HA 0.203 4.749 4.527 0.032 0.000 0.356 124 F C 0.953 176.815 175.800 0.103 0.000 1.110 124 F CA -1.251 56.831 58.000 0.137 0.000 1.161 124 F CB 0.569 39.641 39.000 0.121 0.000 1.115 124 F HN -0.083 nan 8.300 nan 0.000 0.507 125 D N 2.140 122.708 120.400 0.280 0.000 2.378 125 D HA 0.049 4.710 4.640 0.035 0.000 0.222 125 D C -0.027 176.382 176.300 0.182 0.000 0.980 125 D CA 1.055 55.167 54.000 0.188 0.000 0.907 125 D CB 0.143 41.041 40.800 0.163 0.000 0.899 125 D HN 0.303 nan 8.370 nan 0.000 0.527 126 L N -0.530 120.826 121.223 0.223 0.000 2.700 126 L HA 0.258 4.619 4.340 0.035 0.000 0.255 126 L C -1.914 175.030 176.870 0.123 0.000 0.933 126 L CA -0.473 54.464 54.840 0.161 0.000 0.920 126 L CB 1.610 43.757 42.059 0.147 0.000 1.472 126 L HN -0.310 nan 8.230 nan 0.000 0.426 127 I N 4.883 125.492 120.570 0.065 0.000 2.833 127 I HA 0.343 4.534 4.170 0.035 0.000 0.286 127 I C -0.359 175.731 176.117 -0.045 0.000 1.287 127 I CA -0.256 61.032 61.300 -0.021 0.000 1.046 127 I CB 1.246 39.235 38.000 -0.018 0.000 1.612 127 I HN 0.208 nan 8.210 nan 0.000 0.585 128 V N 3.084 122.961 119.914 -0.063 0.000 2.740 128 V HA 0.557 4.698 4.120 0.035 0.000 0.303 128 V C 1.060 177.055 176.094 -0.165 0.000 1.054 128 V CA 0.166 62.368 62.300 -0.162 0.000 1.106 128 V CB 0.799 32.496 31.823 -0.210 0.000 0.957 128 V HN 0.722 nan 8.190 nan 0.000 0.486 129 G N 2.014 110.692 108.800 -0.204 0.000 3.042 129 G HA2 0.531 4.512 3.960 0.035 0.000 0.278 129 G HA3 0.531 4.512 3.960 0.035 0.000 0.278 129 G C 0.926 175.743 174.900 -0.138 0.000 1.371 129 G CA -0.102 44.918 45.100 -0.133 0.000 1.009 129 G HN 0.916 nan 8.290 nan 0.000 0.523 130 G N -0.595 108.161 108.800 -0.072 0.000 2.485 130 G HA2 -0.160 3.821 3.960 0.035 0.000 0.221 130 G HA3 -0.160 3.821 3.960 0.035 0.000 0.221 130 G C 1.016 175.880 174.900 -0.060 0.000 1.115 130 G CA 2.048 47.116 45.100 -0.053 0.000 0.751 130 G HN 0.742 nan 8.290 nan 0.000 0.567 131 D N -2.279 118.082 120.400 -0.066 0.000 2.514 131 D HA 0.089 4.750 4.640 0.035 0.000 0.249 131 D C 1.980 178.229 176.300 -0.085 0.000 1.036 131 D CA 0.658 54.629 54.000 -0.049 0.000 0.911 131 D CB -0.459 40.334 40.800 -0.013 0.000 1.145 131 D HN 0.065 nan 8.370 nan 0.000 0.495 132 T N 0.784 115.250 114.554 -0.146 0.000 1.913 132 T HA -0.319 4.052 4.350 0.035 0.000 0.148 132 T C 0.428 175.079 174.700 -0.082 0.000 1.823 132 T CA 2.453 64.428 62.100 -0.208 0.000 0.907 132 T CB -0.947 67.606 68.868 -0.525 0.000 0.790 132 T HN 0.474 nan 8.240 nan 0.000 0.414 133 F N -0.282 119.678 119.950 0.016 0.000 2.550 133 F HA 0.718 5.266 4.527 0.035 0.000 0.348 133 F C 0.970 176.777 175.800 0.012 0.000 1.219 133 F CA -0.817 57.192 58.000 0.014 0.000 1.203 133 F CB 0.419 39.428 39.000 0.015 0.000 1.436 133 F HN 0.579 nan 8.300 nan 0.000 0.541 134 G N 0.710 109.617 108.800 0.179 0.000 2.396 134 G HA2 -0.243 3.738 3.960 0.035 0.000 0.242 134 G HA3 -0.243 3.738 3.960 0.035 0.000 0.242 134 G C -0.035 174.918 174.900 0.087 0.000 1.069 134 G CA 0.433 45.608 45.100 0.124 0.000 0.633 134 G HN 0.589 nan 8.290 nan 0.000 0.517 135 E N -0.216 120.041 120.200 0.095 0.000 2.366 135 E HA 0.509 4.880 4.350 0.035 0.000 0.278 135 E C -0.745 175.870 176.600 0.025 0.000 0.923 135 E CA -0.924 55.509 56.400 0.056 0.000 0.761 135 E CB 1.919 31.660 29.700 0.068 0.000 1.231 135 E HN 0.242 nan 8.360 nan 0.000 0.443 136 K N 1.391 121.794 120.400 0.005 0.000 2.106 136 K HA 0.418 4.759 4.320 0.035 0.000 0.246 136 K C -0.153 176.444 176.600 -0.005 0.000 0.987 136 K CA -0.824 55.455 56.287 -0.013 0.000 0.904 136 K CB 1.290 33.779 32.500 -0.019 0.000 1.071 136 K HN 0.235 nan 8.250 nan 0.000 0.453 137 K N 1.794 122.187 120.400 -0.011 0.000 2.230 137 K HA 0.056 4.397 4.320 0.035 0.000 0.253 137 K C -1.903 174.688 176.600 -0.014 0.000 1.008 137 K CA -1.230 55.052 56.287 -0.008 0.000 0.910 137 K CB 0.125 32.618 32.500 -0.012 0.000 0.994 137 K HN 0.361 nan 8.250 nan 0.000 0.495 138 P HA 0.017 nan 4.420 nan 0.000 0.232 138 P C -1.316 175.980 177.300 -0.006 0.000 1.738 138 P CA 0.259 63.350 63.100 -0.015 0.000 0.948 138 P CB -0.156 31.531 31.700 -0.022 0.000 1.943 139 S N 0.691 116.394 115.700 0.005 0.000 3.000 139 S HA -0.005 4.486 4.470 0.035 0.000 0.826 139 S C -2.654 171.960 174.600 0.023 0.000 0.910 139 S CA -0.730 57.479 58.200 0.014 0.000 1.391 139 S CB -1.250 61.952 63.200 0.004 0.000 0.990 139 S HN 0.321 nan 8.310 nan 0.000 0.237 140 P HA 0.185 nan 4.420 nan 0.000 0.369 140 P C 1.054 178.390 177.300 0.060 0.000 1.335 140 P CA 0.431 63.552 63.100 0.035 0.000 1.468 140 P CB 0.254 31.966 31.700 0.019 0.000 1.672 141 T N -1.495 113.104 114.554 0.076 0.000 2.788 141 T HA -0.021 4.350 4.350 0.035 0.000 0.268 141 T C -0.748 174.095 174.700 0.239 0.000 1.044 141 T CA 1.410 63.575 62.100 0.109 0.000 1.139 141 T CB -2.136 66.794 68.868 0.102 0.000 0.867 141 T HN 0.030 nan 8.240 nan 0.000 0.454 142 P HA 0.074 nan 4.420 nan 0.000 0.218 142 P C 1.681 179.159 177.300 0.297 0.000 1.149 142 P CA 0.412 63.725 63.100 0.355 0.000 0.817 142 P CB -0.145 31.601 31.700 0.076 0.000 0.785 143 V N -1.203 118.808 119.914 0.162 0.000 2.649 143 V HA -0.094 4.047 4.120 0.035 0.000 0.248 143 V C 2.224 178.380 176.094 0.104 0.000 1.054 143 V CA 1.292 63.660 62.300 0.113 0.000 1.073 143 V CB -0.890 30.970 31.823 0.061 0.000 0.699 143 V HN 0.048 nan 8.190 nan 0.000 0.463 144 L N -0.680 120.595 121.223 0.087 0.000 2.162 144 L HA -0.034 4.327 4.340 0.035 0.000 0.205 144 L C 2.466 179.346 176.870 0.016 0.000 1.086 144 L CA 1.346 56.212 54.840 0.043 0.000 0.778 144 L CB -0.398 41.673 42.059 0.020 0.000 0.928 144 L HN 0.192 nan 8.230 nan 0.000 0.446 145 K N -0.710 119.687 120.400 -0.005 0.000 2.103 145 K HA -0.070 4.271 4.320 0.035 0.000 0.204 145 K C 1.983 178.563 176.600 -0.033 0.000 1.052 145 K CA 1.437 57.603 56.287 -0.202 0.000 0.945 145 K CB -0.139 31.880 32.500 -0.801 0.000 0.722 145 K HN 0.177 nan 8.250 nan 0.000 0.443 146 T N 1.342 116.032 114.554 0.225 0.000 2.962 146 T HA -0.061 4.310 4.350 0.035 0.000 0.270 146 T C 1.421 176.204 174.700 0.138 0.000 1.088 146 T CA 0.755 63.014 62.100 0.264 0.000 1.127 146 T CB 0.041 69.069 68.868 0.266 0.000 0.883 146 T HN -0.004 nan 8.240 nan 0.000 0.493 147 L N 0.812 122.090 121.223 0.092 0.000 2.463 147 L HA 0.248 4.609 4.340 0.035 0.000 0.219 147 L C 2.368 179.264 176.870 0.044 0.000 1.088 147 L CA 0.964 55.845 54.840 0.068 0.000 0.849 147 L CB -0.246 41.847 42.059 0.056 0.000 1.012 147 L HN 0.273 nan 8.230 nan 0.000 0.468 148 E N -0.426 119.786 120.200 0.020 0.000 2.076 148 E HA -0.152 4.219 4.350 0.035 0.000 0.190 148 E C 1.515 178.119 176.600 0.007 0.000 0.979 148 E CA 0.825 57.225 56.400 -0.000 0.000 0.807 148 E CB -0.030 29.649 29.700 -0.035 0.000 0.761 148 E HN 0.280 nan 8.360 nan 0.000 0.454 149 I N 1.600 122.178 120.570 0.013 0.000 3.528 149 I HA -0.042 4.149 4.170 0.035 0.000 0.298 149 I C 1.620 177.770 176.117 0.056 0.000 1.281 149 I CA 0.779 62.097 61.300 0.031 0.000 1.269 149 I CB -0.430 37.601 38.000 0.052 0.000 1.013 149 I HN 0.304 nan 8.210 nan 0.000 0.512 150 L N -0.676 120.580 121.223 0.056 0.000 2.902 150 L HA 0.285 4.646 4.340 0.035 0.000 0.254 150 L C 1.339 178.241 176.870 0.053 0.000 1.115 150 L CA 0.558 55.438 54.840 0.067 0.000 0.947 150 L CB 0.531 42.642 42.059 0.087 0.000 1.369 150 L HN 0.310 nan 8.230 nan 0.000 0.538 151 G N 1.137 109.961 108.800 0.041 0.000 2.142 151 G HA2 -0.167 3.814 3.960 0.035 0.000 0.225 151 G HA3 -0.167 3.814 3.960 0.035 0.000 0.225 151 G C -0.192 174.729 174.900 0.036 0.000 1.015 151 G CA -0.176 44.944 45.100 0.033 0.000 0.716 151 G HN 0.264 nan 8.290 nan 0.000 0.508 152 E N 0.207 120.432 120.200 0.042 0.000 2.288 152 E HA 0.421 4.792 4.350 0.035 0.000 0.268 152 E C -0.066 176.557 176.600 0.038 0.000 0.885 152 E CA -0.741 55.686 56.400 0.045 0.000 0.767 152 E CB 1.586 31.323 29.700 0.061 0.000 1.220 152 E HN 0.533 nan 8.360 nan 0.000 0.427 153 E N 1.867 122.089 120.200 0.035 0.000 2.349 153 E HA 0.115 4.486 4.350 0.035 0.000 0.265 153 E C -1.644 174.975 176.600 0.033 0.000 1.064 153 E CA -1.684 54.733 56.400 0.029 0.000 0.886 153 E CB 0.697 30.412 29.700 0.025 0.000 1.036 153 E HN 0.102 nan 8.360 nan 0.000 0.413 154 P HA -0.231 nan 4.420 nan 0.000 0.218 154 P C 0.807 178.124 177.300 0.029 0.000 1.148 154 P CA 1.206 64.323 63.100 0.027 0.000 0.822 154 P CB 0.107 31.818 31.700 0.018 0.000 0.784 155 E N -0.127 120.090 120.200 0.028 0.000 2.510 155 E HA -0.164 4.207 4.350 0.035 0.000 0.202 155 E C 0.743 177.371 176.600 0.047 0.000 1.072 155 E CA 0.981 57.401 56.400 0.033 0.000 0.883 155 E CB -0.512 29.204 29.700 0.027 0.000 0.818 155 E HN 0.326 nan 8.360 nan 0.000 0.548 156 K N 0.188 120.620 120.400 0.052 0.000 2.447 156 K HA 0.364 4.705 4.320 0.035 0.000 0.205 156 K C 0.308 176.952 176.600 0.074 0.000 1.059 156 K CA 0.055 56.384 56.287 0.069 0.000 1.065 156 K CB 1.543 34.085 32.500 0.071 0.000 0.885 156 K HN 0.097 nan 8.250 nan 0.000 0.545 157 A N 1.274 124.128 122.820 0.056 0.000 2.311 157 A HA 0.728 5.069 4.320 0.035 0.000 0.334 157 A C -1.140 176.460 177.584 0.027 0.000 1.139 157 A CA -0.588 51.475 52.037 0.043 0.000 0.830 157 A CB 0.973 19.996 19.000 0.038 0.000 1.234 157 A HN 0.163 nan 8.150 nan 0.000 0.483 158 L N 2.034 123.250 121.223 -0.012 0.000 2.439 158 L HA 0.544 4.905 4.340 0.035 0.000 0.270 158 L C -1.416 175.394 176.870 -0.100 0.000 0.972 158 L CA -0.339 54.483 54.840 -0.031 0.000 0.836 158 L CB 1.493 43.521 42.059 -0.051 0.000 1.255 158 L HN 0.545 nan 8.230 nan 0.000 0.404 159 I N 5.947 126.474 120.570 -0.072 0.000 2.365 159 I HA 0.375 4.566 4.170 0.035 0.000 0.291 159 I C -0.341 175.701 176.117 -0.126 0.000 1.004 159 I CA -0.490 60.751 61.300 -0.099 0.000 1.311 159 I CB 1.608 39.575 38.000 -0.055 0.000 1.401 159 I HN 0.298 nan 8.210 nan 0.000 0.491 160 V N 6.185 125.983 119.914 -0.194 0.000 2.376 160 V HA 0.838 4.979 4.120 0.035 0.000 0.287 160 V C 0.437 176.490 176.094 -0.069 0.000 1.015 160 V CA -0.240 61.965 62.300 -0.157 0.000 0.834 160 V CB 1.228 32.893 31.823 -0.263 0.000 1.001 160 V HN 1.025 nan 8.190 nan 0.000 0.428 161 G N 2.959 111.703 108.800 -0.093 0.000 2.706 161 G HA2 0.581 4.562 3.960 0.035 0.000 0.307 161 G HA3 0.581 4.562 3.960 0.035 0.000 0.307 161 G C -1.022 173.793 174.900 -0.142 0.000 1.307 161 G CA -0.340 44.711 45.100 -0.082 0.000 0.790 161 G HN 0.497 nan 8.290 nan 0.000 0.503 162 D N -0.457 119.875 120.400 -0.114 0.000 2.539 162 D HA 0.256 4.917 4.640 0.035 0.000 0.232 162 D C 0.641 176.877 176.300 -0.108 0.000 1.256 162 D CA 0.283 54.199 54.000 -0.139 0.000 0.810 162 D CB 1.330 42.038 40.800 -0.153 0.000 1.090 162 D HN 0.563 nan 8.370 nan 0.000 0.519 163 T N -2.916 111.591 114.554 -0.079 0.000 2.942 163 T HA 0.287 4.658 4.350 0.035 0.000 0.289 163 T C 0.648 175.307 174.700 -0.067 0.000 1.044 163 T CA -0.705 61.354 62.100 -0.068 0.000 1.023 163 T CB 2.122 70.962 68.868 -0.046 0.000 1.123 163 T HN -0.373 nan 8.240 nan 0.000 0.512 164 D N 0.801 121.162 120.400 -0.065 0.000 2.178 164 D HA -0.011 4.650 4.640 0.035 0.000 0.201 164 D C 2.264 178.533 176.300 -0.051 0.000 0.980 164 D CA 1.583 55.547 54.000 -0.060 0.000 0.842 164 D CB -0.563 40.203 40.800 -0.058 0.000 0.948 164 D HN 0.750 nan 8.370 nan 0.000 0.472 165 A N 1.042 123.835 122.820 -0.045 0.000 1.933 165 A HA -0.188 4.153 4.320 0.035 0.000 0.218 165 A C 1.773 179.337 177.584 -0.034 0.000 1.175 165 A CA 1.634 53.650 52.037 -0.036 0.000 0.628 165 A CB -0.296 18.685 19.000 -0.032 0.000 0.814 165 A HN 0.077 nan 8.150 nan 0.000 0.444 166 D N 0.237 120.614 120.400 -0.039 0.000 2.117 166 D HA -0.117 4.544 4.640 0.035 0.000 0.198 166 D C 1.856 178.130 176.300 -0.043 0.000 0.982 166 D CA 1.054 55.031 54.000 -0.038 0.000 0.828 166 D CB -0.321 40.453 40.800 -0.044 0.000 0.967 166 D HN 0.357 nan 8.370 nan 0.000 0.464 167 I N 1.487 122.025 120.570 -0.052 0.000 2.315 167 I HA -0.152 4.039 4.170 0.035 0.000 0.248 167 I C 2.149 178.236 176.117 -0.049 0.000 1.117 167 I CA 0.939 62.204 61.300 -0.058 0.000 1.404 167 I CB -1.092 36.868 38.000 -0.067 0.000 1.071 167 I HN 0.070 nan 8.210 nan 0.000 0.419 168 E N 1.141 121.316 120.200 -0.042 0.000 2.072 168 E HA -0.117 4.254 4.350 0.035 0.000 0.190 168 E C 2.393 178.977 176.600 -0.026 0.000 0.982 168 E CA 1.221 57.600 56.400 -0.035 0.000 0.803 168 E CB -0.120 29.561 29.700 -0.032 0.000 0.755 168 E HN 0.456 nan 8.360 nan 0.000 0.453 169 A N 1.449 124.255 122.820 -0.022 0.000 1.865 169 A HA -0.167 4.174 4.320 0.035 0.000 0.217 169 A C 2.474 180.052 177.584 -0.011 0.000 1.191 169 A CA 2.002 54.033 52.037 -0.011 0.000 0.623 169 A CB -1.385 17.611 19.000 -0.006 0.000 0.826 169 A HN 0.371 nan 8.150 nan 0.000 0.444 170 G N -0.569 108.219 108.800 -0.020 0.000 2.422 170 G HA2 -0.259 3.722 3.960 0.035 0.000 0.218 170 G HA3 -0.259 3.722 3.960 0.035 0.000 0.218 170 G C 1.630 176.516 174.900 -0.025 0.000 1.146 170 G CA 1.462 46.549 45.100 -0.020 0.000 0.769 170 G HN 0.590 nan 8.290 nan 0.000 0.547 171 K N 0.612 120.992 120.400 -0.033 0.000 2.026 171 K HA -0.025 4.316 4.320 0.035 0.000 0.208 171 K C 2.627 179.212 176.600 -0.025 0.000 1.048 171 K CA 1.059 57.324 56.287 -0.036 0.000 0.929 171 K CB -0.176 32.299 32.500 -0.042 0.000 0.713 171 K HN 0.224 nan 8.250 nan 0.000 0.439 172 R N -0.381 120.107 120.500 -0.019 0.000 2.115 172 R HA 0.034 4.395 4.340 0.035 0.000 0.226 172 R C 2.240 178.537 176.300 -0.006 0.000 1.100 172 R CA 1.091 57.184 56.100 -0.012 0.000 0.980 172 R CB -0.273 30.021 30.300 -0.010 0.000 0.875 172 R HN 0.237 nan 8.270 nan 0.000 0.445 173 A N 0.315 123.133 122.820 -0.003 0.000 2.119 173 A HA 0.177 4.518 4.320 0.035 0.000 0.216 173 A C 1.560 179.146 177.584 0.003 0.000 1.152 173 A CA 1.077 53.117 52.037 0.005 0.000 0.708 173 A CB -0.067 18.941 19.000 0.014 0.000 0.805 173 A HN 0.472 nan 8.150 nan 0.000 0.460 174 G N -1.145 107.652 108.800 -0.004 0.000 2.159 174 G HA2 -0.198 3.783 3.960 0.035 0.000 0.227 174 G HA3 -0.198 3.783 3.960 0.035 0.000 0.227 174 G C 0.549 175.448 174.900 -0.002 0.000 0.986 174 G CA 1.008 46.106 45.100 -0.004 0.000 0.651 174 G HN 1.420 nan 8.290 nan 0.000 0.523 175 T N -2.020 112.532 114.554 -0.003 0.000 2.852 175 T HA 0.728 5.099 4.350 0.035 0.000 0.281 175 T C 0.302 174.994 174.700 -0.012 0.000 0.993 175 T CA -0.368 61.733 62.100 0.002 0.000 0.933 175 T CB 1.899 70.769 68.868 0.004 0.000 1.187 175 T HN 0.103 nan 8.240 nan 0.000 0.559 176 K N 1.056 121.458 120.400 0.004 0.000 2.095 176 K HA 0.578 4.919 4.320 0.035 0.000 0.252 176 K C 0.008 176.597 176.600 -0.018 0.000 0.977 176 K CA -0.469 55.811 56.287 -0.011 0.000 0.900 176 K CB 1.638 34.202 32.500 0.106 0.000 1.060 176 K HN 1.007 nan 8.250 nan 0.000 0.449 177 T N -2.348 112.165 114.554 -0.069 0.000 2.900 177 T HA 0.816 5.187 4.350 0.035 0.000 0.295 177 T C -0.989 173.702 174.700 -0.016 0.000 1.044 177 T CA -0.995 61.074 62.100 -0.051 0.000 0.995 177 T CB 1.910 70.729 68.868 -0.082 0.000 1.072 177 T HN 0.472 nan 8.240 nan 0.000 0.473 178 A N 2.304 125.137 122.820 0.021 0.000 2.422 178 A HA 0.736 5.077 4.320 0.035 0.000 0.302 178 A C -1.057 176.505 177.584 -0.036 0.000 1.041 178 A CA -0.893 51.189 52.037 0.075 0.000 0.708 178 A CB 1.537 20.640 19.000 0.171 0.000 1.257 178 A HN 1.055 nan 8.150 nan 0.000 0.414 179 L N 2.445 123.634 121.223 -0.056 0.000 2.305 179 L HA 0.665 5.026 4.340 0.035 0.000 0.281 179 L C 0.590 177.311 176.870 -0.247 0.000 1.085 179 L CA 0.123 54.876 54.840 -0.145 0.000 0.813 179 L CB 1.189 43.172 42.059 -0.126 0.000 1.157 179 L HN 0.873 nan 8.230 nan 0.000 0.436 180 A N 6.297 128.840 122.820 -0.462 0.000 2.807 180 A HA 0.225 4.566 4.320 0.035 0.000 0.307 180 A C 1.164 178.242 177.584 -0.843 0.000 1.532 180 A CA -0.295 51.124 52.037 -1.030 0.000 1.215 180 A CB -0.519 17.591 19.000 -1.483 0.000 1.127 180 A HN 1.006 nan 8.150 nan 0.000 0.543 181 L N 1.493 122.462 121.223 -0.423 0.000 2.127 181 L HA -0.175 4.186 4.340 0.035 0.000 0.211 181 L C 2.260 179.031 176.870 -0.166 0.000 1.089 181 L CA 1.960 56.675 54.840 -0.209 0.000 0.757 181 L CB -0.170 41.867 42.059 -0.037 0.000 0.899 181 L HN 1.092 nan 8.230 nan 0.000 0.434 182 W N -0.237 120.996 121.300 -0.112 0.000 2.519 182 W HA 0.137 4.791 4.660 -0.010 0.000 0.266 182 W C 1.241 177.558 176.519 -0.336 0.000 1.253 182 W CA 0.280 57.523 57.345 -0.170 0.000 1.274 182 W CB -1.346 28.004 29.460 -0.183 0.000 1.114 182 W HN -0.070 nan 8.180 nan 0.000 0.596 183 G N 0.190 108.453 108.800 -0.896 0.000 2.504 183 G HA2 0.128 4.109 3.960 0.035 0.000 0.257 183 G HA3 0.128 4.109 3.960 0.035 0.000 0.257 183 G C -1.461 173.358 174.900 -0.135 0.000 1.451 183 G CA -0.938 43.764 45.100 -0.664 0.000 1.059 183 G HN 0.266 nan 8.290 nan 0.000 0.550 184 Y N 0.535 120.770 120.300 -0.110 0.000 2.594 184 Y HA 0.400 4.972 4.550 0.036 0.000 0.342 184 Y C 0.287 176.139 175.900 -0.081 0.000 1.010 184 Y CA -0.829 57.253 58.100 -0.030 0.000 1.270 184 Y CB 0.544 39.034 38.460 0.051 0.000 1.125 184 Y HN 0.137 nan 8.280 nan 0.000 0.513 185 V N 7.100 126.742 119.914 -0.454 0.000 2.493 185 V HA -0.068 4.073 4.120 0.035 0.000 0.292 185 V C 0.194 176.024 176.094 -0.441 0.000 1.016 185 V CA 0.687 62.758 62.300 -0.380 0.000 1.097 185 V CB 0.759 32.400 31.823 -0.304 0.000 0.947 185 V HN 0.768 nan 8.190 nan 0.000 0.479 186 K N 3.955 124.196 120.400 -0.265 0.000 2.501 186 K HA 0.395 4.736 4.320 0.035 0.000 0.204 186 K C -0.055 176.458 176.600 -0.145 0.000 1.067 186 K CA -0.298 55.869 56.287 -0.201 0.000 1.060 186 K CB 0.525 32.958 32.500 -0.111 0.000 0.873 186 K HN 0.492 nan 8.250 nan 0.000 0.540 187 L N 1.361 122.496 121.223 -0.146 0.000 2.529 187 L HA -0.048 4.313 4.340 0.035 0.000 0.287 187 L C 1.055 177.862 176.870 -0.104 0.000 1.241 187 L CA 0.662 55.433 54.840 -0.115 0.000 0.857 187 L CB 0.221 42.213 42.059 -0.113 0.000 1.113 187 L HN 0.360 nan 8.230 nan 0.000 0.504 188 N N -0.911 117.737 118.700 -0.086 0.000 3.170 188 N HA -0.047 4.714 4.740 0.035 0.000 0.235 188 N C 1.271 176.740 175.510 -0.067 0.000 1.037 188 N CA 0.577 53.581 53.050 -0.077 0.000 1.160 188 N CB 0.356 38.800 38.487 -0.071 0.000 1.606 188 N HN 0.651 nan 8.380 nan 0.000 0.580 189 S N -0.784 114.879 115.700 -0.061 0.000 2.526 189 S HA 0.270 4.761 4.470 0.035 0.000 0.220 189 S C 0.306 174.872 174.600 -0.056 0.000 1.017 189 S CA -0.487 57.680 58.200 -0.055 0.000 0.930 189 S CB 0.242 63.413 63.200 -0.048 0.000 0.856 189 S HN 0.201 nan 8.310 nan 0.000 0.497 190 Q N 1.090 120.853 119.800 -0.061 0.000 2.368 190 Q HA 0.514 4.875 4.340 0.035 0.000 0.237 190 Q C -0.506 175.452 176.000 -0.069 0.000 0.987 190 Q CA 0.108 55.872 55.803 -0.064 0.000 0.896 190 Q CB 1.048 29.747 28.738 -0.065 0.000 1.241 190 Q HN 0.482 nan 8.270 nan 0.000 0.485 191 I N 3.087 123.614 120.570 -0.072 0.000 2.478 191 I HA 0.310 4.501 4.170 0.035 0.000 0.287 191 I C -2.119 173.941 176.117 -0.095 0.000 1.042 191 I CA -1.933 59.320 61.300 -0.078 0.000 1.067 191 I CB 2.297 40.254 38.000 -0.073 0.000 1.233 191 I HN 0.387 nan 8.210 nan 0.000 0.431 192 P HA 0.263 nan 4.420 nan 0.000 0.281 192 P C -0.426 176.756 177.300 -0.195 0.000 1.281 192 P CA -0.302 62.721 63.100 -0.129 0.000 0.811 192 P CB 1.600 33.242 31.700 -0.098 0.000 1.154 193 D N -0.561 119.644 120.400 -0.326 0.000 2.149 193 D HA 0.018 4.679 4.640 0.035 0.000 0.201 193 D C 0.512 176.382 176.300 -0.717 0.000 0.972 193 D CA 1.547 55.174 54.000 -0.622 0.000 0.835 193 D CB 0.009 40.232 40.800 -0.962 0.000 0.966 193 D HN 0.344 nan 8.370 nan 0.000 0.476 194 F N -0.515 119.411 119.950 -0.039 0.000 2.654 194 F HA 0.408 4.951 4.527 0.027 0.000 0.334 194 F C 0.197 175.973 175.800 -0.040 0.000 1.078 194 F CA -0.978 57.003 58.000 -0.032 0.000 0.986 194 F CB 1.867 40.852 39.000 -0.026 0.000 1.362 194 F HN -0.506 nan 8.300 nan 0.000 0.498 195 T N 2.333 117.010 114.554 0.204 0.000 2.881 195 T HA 0.551 4.922 4.350 0.035 0.000 0.291 195 T C -1.021 173.739 174.700 0.101 0.000 0.990 195 T CA -0.521 61.632 62.100 0.089 0.000 0.976 195 T CB 0.882 69.780 68.868 0.051 0.000 0.970 195 T HN 0.318 nan 8.240 nan 0.000 0.438 196 L N 3.241 124.518 121.223 0.090 0.000 2.298 196 L HA 0.366 4.727 4.340 0.035 0.000 0.284 196 L C 1.506 178.521 176.870 0.242 0.000 1.013 196 L CA -0.623 54.329 54.840 0.186 0.000 0.824 196 L CB 1.642 43.888 42.059 0.312 0.000 1.221 196 L HN 0.787 nan 8.230 nan 0.000 0.418 197 S N 2.496 118.324 115.700 0.212 0.000 2.470 197 S HA 0.151 4.642 4.470 0.035 0.000 0.225 197 S C 0.818 175.620 174.600 0.336 0.000 1.006 197 S CA 0.018 58.348 58.200 0.216 0.000 0.934 197 S CB 0.233 63.505 63.200 0.119 0.000 0.778 197 S HN 0.630 nan 8.310 nan 0.000 0.517 198 R N 0.328 121.003 120.500 0.291 0.000 2.725 198 R HA 0.415 4.776 4.340 0.035 0.000 0.277 198 R C -2.641 173.543 176.300 -0.193 0.000 0.987 198 R CA -2.200 53.940 56.100 0.066 0.000 0.901 198 R CB 1.433 31.729 30.300 -0.007 0.000 1.207 198 R HN -0.084 nan 8.270 nan 0.000 0.463 199 P HA -0.214 nan 4.420 nan 0.000 0.216 199 P C 1.159 178.330 177.300 -0.215 0.000 1.150 199 P CA 1.502 64.112 63.100 -0.816 0.000 0.837 199 P CB 0.247 31.410 31.700 -0.896 0.000 0.786 200 S N -1.238 114.398 115.700 -0.107 0.000 2.442 200 S HA -0.165 4.326 4.470 0.035 0.000 0.236 200 S C 1.623 176.248 174.600 0.043 0.000 1.007 200 S CA 1.251 59.490 58.200 0.065 0.000 0.965 200 S CB -1.255 61.993 63.200 0.081 0.000 0.773 200 S HN 0.076 nan 8.310 nan 0.000 0.504 201 D N 1.389 121.799 120.400 0.017 0.000 2.309 201 D HA 0.013 4.674 4.640 0.035 0.000 0.212 201 D C 1.762 178.069 176.300 0.011 0.000 0.968 201 D CA 0.452 54.469 54.000 0.028 0.000 0.882 201 D CB -0.266 40.569 40.800 0.059 0.000 0.918 201 D HN 0.384 nan 8.370 nan 0.000 0.503 202 L N 0.342 121.577 121.223 0.020 0.000 2.027 202 L HA -0.150 4.211 4.340 0.035 0.000 0.206 202 L C 2.301 179.130 176.870 -0.070 0.000 1.074 202 L CA 0.777 55.607 54.840 -0.017 0.000 0.745 202 L CB -0.108 41.976 42.059 0.041 0.000 0.898 202 L HN -0.072 nan 8.230 nan 0.000 0.433 203 V N 0.101 119.995 119.914 -0.034 0.000 2.287 203 V HA -0.355 3.786 4.120 0.035 0.000 0.248 203 V C 2.462 178.554 176.094 -0.003 0.000 1.053 203 V CA 1.940 64.227 62.300 -0.022 0.000 1.027 203 V CB -0.620 31.234 31.823 0.052 0.000 0.646 203 V HN 0.436 nan 8.190 nan 0.000 0.447 204 K N -0.402 120.002 120.400 0.005 0.000 1.991 204 K HA -0.101 4.240 4.320 0.035 0.000 0.212 204 K C 1.286 177.860 176.600 -0.042 0.000 1.049 204 K CA 1.009 57.294 56.287 -0.004 0.000 0.932 204 K CB -0.391 32.107 32.500 -0.002 0.000 0.717 204 K HN 0.332 nan 8.250 nan 0.000 0.441 208 N N 0.000 118.720 118.700 0.033 0.000 1.763 208 N HA 0.000 4.761 4.740 0.035 0.000 0.220 208 N CA 0.000 53.064 53.050 0.024 0.000 0.885 208 N CB 0.000 38.502 38.487 0.024 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667