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 1wgj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.559 174.700 -0.235 0.000 1.109 1 T CA 0.000 61.972 62.100 -0.213 0.000 1.349 1 T CB 0.000 68.826 68.868 -0.069 0.000 0.612 2 Y N 2.258 122.582 120.300 0.041 0.000 2.330 2 Y HA 0.671 5.220 4.550 -0.001 0.000 0.336 2 Y C 1.273 177.215 175.900 0.071 0.000 1.036 2 Y CA -0.507 57.622 58.100 0.048 0.000 1.125 2 Y CB 1.615 40.097 38.460 0.038 0.000 1.194 2 Y HN 0.859 nan 8.280 nan 0.000 0.469 3 T N -2.005 112.695 114.554 0.244 0.000 2.831 3 T HA 0.781 5.130 4.350 -0.002 0.000 0.287 3 T C -0.308 174.499 174.700 0.178 0.000 1.070 3 T CA -0.995 61.215 62.100 0.183 0.000 1.010 3 T CB 1.642 70.579 68.868 0.114 0.000 1.264 3 T HN 0.526 nan 8.240 nan 0.000 0.532 4 T N -1.256 113.391 114.554 0.156 0.000 2.912 4 T HA 0.687 5.036 4.350 -0.002 0.000 0.288 4 T C -0.643 174.121 174.700 0.107 0.000 1.030 4 T CA -1.039 61.145 62.100 0.140 0.000 1.020 4 T CB 1.791 70.758 68.868 0.165 0.000 1.056 4 T HN 0.908 nan 8.240 nan 0.000 0.480 5 R N 1.788 122.357 120.500 0.115 0.000 2.388 5 R HA 0.363 4.703 4.340 -0.002 0.000 0.314 5 R C -0.818 175.545 176.300 0.106 0.000 0.959 5 R CA -0.524 55.638 56.100 0.104 0.000 0.851 5 R CB 1.389 31.749 30.300 0.100 0.000 1.168 5 R HN 0.850 nan 8.270 nan 0.000 0.472 6 Q N 5.383 125.225 119.800 0.070 0.000 2.241 6 Q HA 0.364 4.703 4.340 -0.002 0.000 0.254 6 Q C -0.801 175.235 176.000 0.059 0.000 0.917 6 Q CA -0.699 55.127 55.803 0.038 0.000 0.919 6 Q CB 1.198 29.985 28.738 0.082 0.000 1.237 6 Q HN 0.530 nan 8.270 nan 0.000 0.434 7 I N 3.558 124.148 120.570 0.032 0.000 2.406 7 I HA 0.535 4.704 4.170 -0.002 0.000 0.290 7 I C 0.687 176.858 176.117 0.091 0.000 0.999 7 I CA 0.075 61.416 61.300 0.068 0.000 1.124 7 I CB 0.485 38.541 38.000 0.092 0.000 1.289 7 I HN 0.947 nan 8.210 nan 0.000 0.441 8 G N 4.818 113.686 108.800 0.113 0.000 2.782 8 G HA2 0.061 4.020 3.960 -0.002 0.000 0.228 8 G HA3 0.061 4.020 3.960 -0.002 0.000 0.228 8 G C -0.425 174.597 174.900 0.203 0.000 1.372 8 G CA -0.235 44.952 45.100 0.145 0.000 0.862 8 G HN 1.071 nan 8.290 nan 0.000 0.547 9 A N -0.165 122.756 122.820 0.169 0.000 2.303 9 A HA 0.740 5.059 4.320 -0.002 0.000 0.317 9 A C 0.606 178.219 177.584 0.048 0.000 1.149 9 A CA 0.483 52.589 52.037 0.116 0.000 0.822 9 A CB 0.982 20.019 19.000 0.062 0.000 1.131 9 A HN 1.058 nan 8.150 nan 0.000 0.493 10 K N 1.364 121.678 120.400 -0.142 0.000 2.355 10 K HA 0.080 4.399 4.320 -0.002 0.000 0.270 10 K C -0.290 176.136 176.600 -0.290 0.000 1.003 10 K CA 0.261 56.195 56.287 -0.589 0.000 0.957 10 K CB 0.062 32.266 32.500 -0.494 0.000 0.939 10 K HN 0.768 nan 8.250 nan 0.000 0.482 11 N N 0.758 119.268 118.700 -0.316 0.000 2.869 11 N HA -0.150 4.589 4.740 -0.002 0.000 0.249 11 N C -0.917 174.601 175.510 0.013 0.000 1.104 11 N CA 1.421 54.434 53.050 -0.062 0.000 0.760 11 N CB -1.836 36.700 38.487 0.082 0.000 1.108 11 N HN 0.853 nan 8.380 nan 0.000 0.555 12 T N -3.449 111.106 114.554 0.002 0.000 2.901 12 T HA 0.683 5.032 4.350 -0.002 0.000 0.293 12 T C 1.291 176.038 174.700 0.078 0.000 1.084 12 T CA -0.952 61.183 62.100 0.058 0.000 1.008 12 T CB 1.610 70.521 68.868 0.071 0.000 1.170 12 T HN -0.025 nan 8.240 nan 0.000 0.509 13 L N 0.136 121.402 121.223 0.071 0.000 2.376 13 L HA 0.069 4.408 4.340 -0.002 0.000 0.219 13 L C 1.991 178.909 176.870 0.079 0.000 1.133 13 L CA 1.047 55.926 54.840 0.065 0.000 0.816 13 L CB -0.375 41.715 42.059 0.051 0.000 0.933 13 L HN 0.708 nan 8.230 nan 0.000 0.449 14 E N -1.388 118.869 120.200 0.095 0.000 2.478 14 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 14 E C -0.028 176.648 176.600 0.126 0.000 1.045 14 E CA -0.136 56.320 56.400 0.093 0.000 0.868 14 E CB -0.103 29.646 29.700 0.083 0.000 0.885 14 E HN 0.248 nan 8.360 nan 0.000 0.505 15 Y N 2.525 122.830 120.300 0.008 0.000 2.632 15 Y HA 0.060 4.609 4.550 -0.001 0.000 0.329 15 Y C -0.248 175.637 175.900 -0.025 0.000 1.174 15 Y CA 0.140 58.241 58.100 0.001 0.000 1.469 15 Y CB 0.269 38.726 38.460 -0.004 0.000 1.242 15 Y HN -0.255 nan 8.280 nan 0.000 0.540 16 K N 4.963 125.067 120.400 -0.494 0.000 2.525 16 K HA 0.583 4.902 4.320 -0.002 0.000 0.254 16 K C -1.867 174.350 176.600 -0.638 0.000 0.934 16 K CA -1.045 54.917 56.287 -0.542 0.000 0.802 16 K CB 2.499 34.811 32.500 -0.314 0.000 1.295 16 K HN 0.357 nan 8.250 nan 0.000 0.433 17 V N 3.368 122.910 119.914 -0.620 0.000 2.407 17 V HA 0.347 4.466 4.120 -0.002 0.000 0.291 17 V C -1.290 174.631 176.094 -0.289 0.000 1.018 17 V CA -0.832 61.249 62.300 -0.363 0.000 0.842 17 V CB 0.646 32.297 31.823 -0.286 0.000 0.996 17 V HN 0.607 nan 8.190 nan 0.000 0.426 18 Y N 4.198 124.446 120.300 -0.086 0.000 2.334 18 Y HA 0.579 5.128 4.550 -0.001 0.000 0.328 18 Y C 0.458 176.351 175.900 -0.011 0.000 1.130 18 Y CA -0.587 57.488 58.100 -0.043 0.000 1.163 18 Y CB 1.527 39.972 38.460 -0.025 0.000 1.207 18 Y HN 0.440 nan 8.280 nan 0.000 0.471 19 I N 3.229 123.891 120.570 0.153 0.000 2.365 19 I HA 0.208 4.377 4.170 -0.002 0.000 0.291 19 I C -0.391 175.823 176.117 0.162 0.000 1.004 19 I CA -0.362 61.005 61.300 0.111 0.000 1.311 19 I CB 1.015 39.020 38.000 0.007 0.000 1.401 19 I HN 0.593 nan 8.210 nan 0.000 0.491 20 E N 4.996 125.305 120.200 0.183 0.000 2.183 20 E HA 0.341 4.690 4.350 -0.002 0.000 0.271 20 E C -0.898 175.850 176.600 0.246 0.000 0.919 20 E CA -1.028 55.474 56.400 0.170 0.000 0.781 20 E CB 2.210 31.978 29.700 0.113 0.000 1.140 20 E HN 0.173 nan 8.360 nan 0.000 0.402 21 K N 2.962 123.474 120.400 0.186 0.000 2.389 21 K HA 0.118 4.437 4.320 -0.002 0.000 0.261 21 K C -1.161 175.440 176.600 0.003 0.000 1.014 21 K CA -0.370 55.968 56.287 0.086 0.000 0.920 21 K CB 0.211 32.790 32.500 0.133 0.000 1.149 21 K HN 0.387 nan 8.250 nan 0.000 0.444 22 D N 4.226 124.599 120.400 -0.045 0.000 2.705 22 D HA -0.183 4.456 4.640 -0.002 0.000 0.240 22 D C 0.644 176.943 176.300 -0.001 0.000 1.137 22 D CA 1.724 55.704 54.000 -0.032 0.000 0.677 22 D CB -1.261 39.513 40.800 -0.043 0.000 1.049 22 D HN 1.034 nan 8.370 nan 0.000 0.427 23 G N -1.572 107.238 108.800 0.017 0.000 2.189 23 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.267 23 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.267 23 G C 0.435 175.345 174.900 0.016 0.000 0.975 23 G CA 1.416 46.528 45.100 0.018 0.000 0.644 23 G HN 1.091 nan 8.290 nan 0.000 0.537 24 K N 0.409 120.825 120.400 0.025 0.000 2.244 24 K HA 0.818 5.137 4.320 -0.002 0.000 0.260 24 K C -2.692 173.932 176.600 0.039 0.000 0.951 24 K CA -1.590 54.708 56.287 0.018 0.000 0.826 24 K CB 1.362 33.872 32.500 0.016 0.000 1.108 24 K HN 0.124 nan 8.250 nan 0.000 0.433 25 P HA 0.187 nan 4.420 nan 0.000 0.267 25 P C -0.349 176.991 177.300 0.068 0.000 1.205 25 P CA -0.304 62.814 63.100 0.029 0.000 0.765 25 P CB 0.922 32.566 31.700 -0.093 0.000 0.828 26 V N 0.141 120.127 119.914 0.121 0.000 3.074 26 V HA 0.620 4.739 4.120 -0.002 0.000 0.314 26 V C -0.053 176.125 176.094 0.140 0.000 1.117 26 V CA -1.125 61.254 62.300 0.130 0.000 1.014 26 V CB 1.890 33.811 31.823 0.163 0.000 1.057 26 V HN 0.400 nan 8.190 nan 0.000 0.438 27 S N 1.394 117.181 115.700 0.145 0.000 2.488 27 S HA 0.469 4.938 4.470 -0.002 0.000 0.278 27 S C 1.333 175.980 174.600 0.080 0.000 1.259 27 S CA 0.092 58.377 58.200 0.141 0.000 1.061 27 S CB 0.660 63.989 63.200 0.214 0.000 0.910 27 S HN 1.708 nan 8.310 nan 0.000 0.491 28 A N 5.575 128.415 122.820 0.034 0.000 2.121 28 A HA 0.069 4.388 4.320 -0.002 0.000 0.218 28 A C 1.507 179.071 177.584 -0.033 0.000 1.154 28 A CA 0.799 52.813 52.037 -0.038 0.000 0.679 28 A CB -0.488 18.464 19.000 -0.080 0.000 0.795 28 A HN 0.877 nan 8.150 nan 0.000 0.458 29 F N -0.240 119.557 119.950 -0.254 0.000 2.274 29 F HA 0.137 4.663 4.527 -0.001 0.000 0.288 29 F C 1.939 177.514 175.800 -0.375 0.000 1.069 29 F CA 1.329 59.089 58.000 -0.400 0.000 1.343 29 F CB -0.522 38.083 39.000 -0.658 0.000 1.089 29 F HN 0.431 nan 8.300 nan 0.000 0.517 30 H N -2.002 117.206 119.070 0.229 0.000 2.604 30 H HA 0.149 4.705 4.556 -0.001 0.000 0.273 30 H C 0.955 176.386 175.328 0.172 0.000 0.971 30 H CA 0.693 56.869 56.048 0.213 0.000 1.249 30 H CB 0.304 30.214 29.762 0.246 0.000 1.449 30 H HN 0.061 nan 8.280 nan 0.000 0.512 31 D N 0.589 121.121 120.400 0.220 0.000 2.350 31 D HA 0.105 4.744 4.640 -0.002 0.000 0.213 31 D C 0.125 176.500 176.300 0.124 0.000 1.031 31 D CA 0.345 54.457 54.000 0.187 0.000 0.861 31 D CB 0.802 41.715 40.800 0.189 0.000 0.926 31 D HN 0.341 nan 8.370 nan 0.000 0.520 32 I N 2.318 122.904 120.570 0.027 0.000 2.315 32 I HA 0.196 4.365 4.170 -0.002 0.000 0.291 32 I C -2.328 173.755 176.117 -0.055 0.000 1.006 32 I CA -2.188 59.091 61.300 -0.035 0.000 1.265 32 I CB 1.620 39.489 38.000 -0.218 0.000 1.387 32 I HN -0.400 nan 8.210 nan 0.000 0.475 33 P HA -0.022 nan 4.420 nan 0.000 0.268 33 P C 0.485 177.707 177.300 -0.130 0.000 1.204 33 P CA -0.296 62.787 63.100 -0.027 0.000 0.768 33 P CB 0.766 32.499 31.700 0.055 0.000 0.842 34 L N 4.336 125.396 121.223 -0.272 0.000 2.046 34 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 34 L C 0.154 176.775 176.870 -0.415 0.000 1.077 34 L CA 1.710 56.274 54.840 -0.459 0.000 0.747 34 L CB -0.900 40.648 42.059 -0.852 0.000 0.896 34 L HN 0.237 nan 8.230 nan 0.000 0.432 35 Y N -0.979 119.208 120.300 -0.189 0.000 2.320 35 Y HA 0.524 5.073 4.550 -0.002 0.000 0.334 35 Y C 1.104 176.895 175.900 -0.181 0.000 1.055 35 Y CA -0.202 57.742 58.100 -0.260 0.000 1.143 35 Y CB 1.218 39.510 38.460 -0.281 0.000 1.193 35 Y HN 0.027 nan 8.280 nan 0.000 0.477 36 A N 1.271 124.062 122.820 -0.048 0.000 1.956 36 A HA 0.041 4.360 4.320 -0.002 0.000 0.212 36 A C 0.225 177.778 177.584 -0.052 0.000 1.188 36 A CA 1.040 53.060 52.037 -0.028 0.000 0.675 36 A CB 0.237 19.219 19.000 -0.030 0.000 0.845 36 A HN 0.654 nan 8.150 nan 0.000 0.455 37 D N -0.993 119.340 120.400 -0.110 0.000 2.337 37 D HA 0.152 4.791 4.640 -0.002 0.000 0.238 37 D C 0.509 176.673 176.300 -0.227 0.000 1.331 37 D CA -0.310 53.606 54.000 -0.139 0.000 0.967 37 D CB 0.817 41.544 40.800 -0.123 0.000 1.382 37 D HN 0.161 nan 8.370 nan 0.000 0.549 38 K N 1.847 122.070 120.400 -0.295 0.000 2.001 38 K HA -0.168 4.151 4.320 -0.002 0.000 0.214 38 K C 1.123 177.475 176.600 -0.413 0.000 1.050 38 K CA 1.288 57.226 56.287 -0.581 0.000 0.934 38 K CB 0.320 32.329 32.500 -0.818 0.000 0.718 38 K HN 0.228 nan 8.250 nan 0.000 0.443 39 E N 0.401 120.434 120.200 -0.279 0.000 2.338 39 E HA -0.096 4.253 4.350 -0.002 0.000 0.197 39 E C 1.059 177.569 176.600 -0.151 0.000 1.007 39 E CA 0.607 56.892 56.400 -0.193 0.000 0.849 39 E CB -0.073 29.541 29.700 -0.144 0.000 0.774 39 E HN 0.351 nan 8.360 nan 0.000 0.506 40 N N 1.152 119.755 118.700 -0.161 0.000 2.236 40 N HA -0.005 4.734 4.740 -0.002 0.000 0.196 40 N C -0.451 174.969 175.510 -0.151 0.000 1.114 40 N CA -0.013 52.962 53.050 -0.125 0.000 0.859 40 N CB 0.272 38.697 38.487 -0.103 0.000 0.982 40 N HN 0.050 nan 8.380 nan 0.000 0.493 41 N N 0.677 119.236 118.700 -0.235 0.000 2.738 41 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 41 N C -0.829 174.405 175.510 -0.461 0.000 1.047 41 N CA 0.660 53.505 53.050 -0.341 0.000 0.707 41 N CB -1.529 36.908 38.487 -0.083 0.000 0.937 41 N HN 0.389 nan 8.380 nan 0.000 0.545 42 I N 0.580 120.841 120.570 -0.514 0.000 2.378 42 I HA 0.452 4.621 4.170 -0.002 0.000 0.291 42 I C 0.145 175.934 176.117 -0.546 0.000 0.992 42 I CA -0.626 60.466 61.300 -0.347 0.000 1.154 42 I CB 0.749 38.652 38.000 -0.162 0.000 1.315 42 I HN -0.134 nan 8.210 nan 0.000 0.448 43 F N 3.524 123.390 119.950 -0.141 0.000 2.556 43 F HA 0.441 4.967 4.527 -0.002 0.000 0.327 43 F C 0.387 176.089 175.800 -0.163 0.000 1.059 43 F CA -0.960 56.855 58.000 -0.308 0.000 0.953 43 F CB 1.016 39.535 39.000 -0.802 0.000 1.227 43 F HN 0.331 nan 8.300 nan 0.000 0.478 44 N N 2.481 121.192 118.700 0.017 0.000 2.414 44 N HA 0.262 5.002 4.740 -0.002 0.000 0.256 44 N C -0.962 174.619 175.510 0.118 0.000 1.029 44 N CA -0.157 52.910 53.050 0.028 0.000 0.948 44 N CB 1.400 39.865 38.487 -0.037 0.000 1.102 44 N HN 0.621 nan 8.380 nan 0.000 0.496 45 M N 2.787 122.459 119.600 0.120 0.000 2.268 45 M HA 0.327 4.806 4.480 -0.002 0.000 0.344 45 M C -1.219 175.017 176.300 -0.106 0.000 1.106 45 M CA -0.740 54.602 55.300 0.070 0.000 1.010 45 M CB 1.135 33.735 32.600 -0.000 0.000 1.649 45 M HN 0.003 nan 8.290 nan 0.000 0.443 46 V N 5.929 125.743 119.914 -0.168 0.000 2.364 46 V HA 0.265 4.384 4.120 -0.002 0.000 0.272 46 V C -0.173 175.775 176.094 -0.243 0.000 1.036 46 V CA -0.664 61.508 62.300 -0.213 0.000 0.880 46 V CB 1.247 32.944 31.823 -0.210 0.000 0.991 46 V HN 0.681 nan 8.190 nan 0.000 0.460 47 V N 5.444 125.211 119.914 -0.244 0.000 2.530 47 V HA 0.212 4.331 4.120 -0.002 0.000 0.282 47 V C 0.889 176.869 176.094 -0.190 0.000 1.048 47 V CA 0.104 62.261 62.300 -0.238 0.000 0.997 47 V CB 1.199 32.870 31.823 -0.254 0.000 0.987 47 V HN 0.979 nan 8.190 nan 0.000 0.477 48 E N 3.676 123.773 120.200 -0.171 0.000 2.175 48 E HA 0.331 4.680 4.350 -0.002 0.000 0.195 48 E C -0.165 176.372 176.600 -0.105 0.000 0.934 48 E CA 0.344 56.673 56.400 -0.117 0.000 0.870 48 E CB 0.615 30.258 29.700 -0.094 0.000 0.838 48 E HN 0.586 nan 8.360 nan 0.000 0.474 49 I N 2.278 122.755 120.570 -0.156 0.000 2.447 49 I HA 0.295 4.464 4.170 -0.002 0.000 0.287 49 I C -2.599 173.404 176.117 -0.190 0.000 1.023 49 I CA -2.596 58.567 61.300 -0.229 0.000 1.083 49 I CB 2.071 39.731 38.000 -0.567 0.000 1.245 49 I HN -0.216 nan 8.210 nan 0.000 0.434 50 P HA 0.153 nan 4.420 nan 0.000 0.272 50 P C -0.526 176.712 177.300 -0.104 0.000 1.223 50 P CA -0.538 62.513 63.100 -0.082 0.000 0.784 50 P CB 0.573 32.268 31.700 -0.009 0.000 0.923 51 R N 2.278 122.674 120.500 -0.174 0.000 2.679 51 R HA -0.037 4.303 4.340 -0.002 0.000 0.268 51 R C -0.072 176.139 176.300 -0.148 0.000 1.044 51 R CA 0.210 56.118 56.100 -0.320 0.000 1.105 51 R CB -0.164 29.736 30.300 -0.666 0.000 0.989 51 R HN 0.524 nan 8.270 nan 0.000 0.447 52 W N 0.835 122.076 121.300 -0.098 0.000 4.141 52 W HA -0.244 4.416 4.660 -0.001 0.000 0.336 52 W C -0.145 176.180 176.519 -0.324 0.000 1.258 52 W CA 1.089 58.276 57.345 -0.264 0.000 0.747 52 W CB -2.874 26.455 29.460 -0.219 0.000 2.338 52 W HN 0.718 nan 8.180 nan 0.000 1.410 53 T N -3.050 111.542 114.554 0.064 0.000 2.940 53 T HA 0.683 5.032 4.350 -0.002 0.000 0.288 53 T C 0.774 175.605 174.700 0.218 0.000 1.045 53 T CA 0.023 62.176 62.100 0.088 0.000 1.018 53 T CB 2.132 71.046 68.868 0.078 0.000 1.151 53 T HN -0.086 nan 8.240 nan 0.000 0.529 54 N N -0.349 118.510 118.700 0.265 0.000 2.382 54 N HA 0.356 5.095 4.740 -0.002 0.000 0.200 54 N C 0.457 176.208 175.510 0.402 0.000 1.122 54 N CA -0.061 53.224 53.050 0.392 0.000 0.870 54 N CB 0.350 39.082 38.487 0.408 0.000 1.176 54 N HN 0.904 nan 8.380 nan 0.000 0.474 55 A N 1.406 124.394 122.820 0.280 0.000 2.545 55 A HA 0.013 4.333 4.320 -0.002 0.000 0.253 55 A C 0.365 177.894 177.584 -0.093 0.000 1.074 55 A CA 0.305 52.263 52.037 -0.132 0.000 0.760 55 A CB 0.088 18.985 19.000 -0.171 0.000 1.005 55 A HN -0.020 nan 8.150 nan 0.000 0.506 56 K N 4.172 124.496 120.400 -0.128 0.000 2.111 56 K HA 0.204 4.523 4.320 -0.002 0.000 0.249 56 K C -0.513 176.050 176.600 -0.062 0.000 1.157 56 K CA 0.277 56.551 56.287 -0.021 0.000 1.048 56 K CB -0.611 31.923 32.500 0.057 0.000 1.498 56 K HN 0.695 nan 8.250 nan 0.000 0.344 57 L N 2.753 123.935 121.223 -0.068 0.000 2.371 57 L HA 0.301 4.640 4.340 -0.002 0.000 0.272 57 L C 0.446 177.299 176.870 -0.029 0.000 1.124 57 L CA -0.068 54.755 54.840 -0.028 0.000 0.816 57 L CB 0.676 42.742 42.059 0.011 0.000 1.129 57 L HN 0.385 nan 8.230 nan 0.000 0.448 58 E N 2.505 122.687 120.200 -0.030 0.000 2.392 58 E HA 0.413 4.762 4.350 -0.002 0.000 0.279 58 E C -1.218 175.332 176.600 -0.083 0.000 0.964 58 E CA -0.892 55.480 56.400 -0.046 0.000 0.777 58 E CB 2.560 32.247 29.700 -0.021 0.000 1.249 58 E HN 0.390 nan 8.360 nan 0.000 0.449 59 I N 1.571 122.067 120.570 -0.123 0.000 2.598 59 I HA 0.002 4.171 4.170 -0.002 0.000 0.284 59 I C 0.592 176.640 176.117 -0.115 0.000 1.140 59 I CA 0.644 61.853 61.300 -0.152 0.000 1.420 59 I CB 0.612 38.474 38.000 -0.231 0.000 1.387 59 I HN 0.346 nan 8.210 nan 0.000 0.553 60 T N 6.248 120.751 114.554 -0.084 0.000 2.771 60 T HA 0.202 4.551 4.350 -0.002 0.000 0.291 60 T C 1.021 175.739 174.700 0.031 0.000 0.954 60 T CA -0.522 61.560 62.100 -0.029 0.000 1.045 60 T CB 0.622 69.472 68.868 -0.030 0.000 0.917 60 T HN 0.585 nan 8.240 nan 0.000 0.484 61 K N 2.891 123.337 120.400 0.077 0.000 2.217 61 K HA -0.035 4.284 4.320 -0.002 0.000 0.202 61 K C 1.304 178.000 176.600 0.161 0.000 1.051 61 K CA 1.141 57.543 56.287 0.191 0.000 0.952 61 K CB 0.223 32.860 32.500 0.228 0.000 0.736 61 K HN 0.580 nan 8.250 nan 0.000 0.453 62 E N 0.631 120.893 120.200 0.103 0.000 2.489 62 E HA 0.052 4.401 4.350 -0.002 0.000 0.193 62 E C -0.459 176.183 176.600 0.070 0.000 1.057 62 E CA 0.355 56.805 56.400 0.084 0.000 0.866 62 E CB 0.345 30.086 29.700 0.068 0.000 0.916 62 E HN 0.241 nan 8.360 nan 0.000 0.500 63 E N 0.078 120.319 120.200 0.068 0.000 2.244 63 E HA 0.307 4.656 4.350 -0.002 0.000 0.266 63 E C -0.675 175.980 176.600 0.092 0.000 0.914 63 E CA -0.664 55.775 56.400 0.065 0.000 0.794 63 E CB 1.599 31.321 29.700 0.038 0.000 1.210 63 E HN -0.102 nan 8.360 nan 0.000 0.414 64 T N 2.756 117.372 114.554 0.104 0.000 2.902 64 T HA 0.082 4.431 4.350 -0.002 0.000 0.301 64 T C 1.017 175.824 174.700 0.179 0.000 1.012 64 T CA 0.171 62.343 62.100 0.120 0.000 1.151 64 T CB -0.010 68.911 68.868 0.089 0.000 0.946 64 T HN 0.541 nan 8.240 nan 0.000 0.542 65 L N 1.310 122.635 121.223 0.171 0.000 4.759 65 L HA -0.254 4.085 4.340 -0.002 0.000 0.419 65 L C 0.398 177.363 176.870 0.158 0.000 1.093 65 L CA 0.113 55.071 54.840 0.197 0.000 1.037 65 L CB -2.179 40.026 42.059 0.242 0.000 2.095 65 L HN 0.894 nan 8.230 nan 0.000 0.739 66 N N -1.476 117.290 118.700 0.109 0.000 2.678 66 N HA -0.138 4.601 4.740 -0.002 0.000 0.268 66 N C -2.042 173.415 175.510 -0.088 0.000 1.010 66 N CA 0.681 53.751 53.050 0.033 0.000 0.784 66 N CB -0.591 37.946 38.487 0.083 0.000 0.905 66 N HN 0.462 nan 8.380 nan 0.000 0.552 67 P HA 0.085 nan 4.420 nan 0.000 0.273 67 P C 0.195 177.306 177.300 -0.315 0.000 1.250 67 P CA -0.039 62.767 63.100 -0.490 0.000 0.793 67 P CB 0.941 32.012 31.700 -1.049 0.000 1.011 68 I N 1.674 122.053 120.570 -0.317 0.000 2.365 68 I HA 0.349 4.518 4.170 -0.002 0.000 0.291 68 I C 0.791 176.771 176.117 -0.229 0.000 1.004 68 I CA -0.458 60.715 61.300 -0.213 0.000 1.311 68 I CB 0.383 38.286 38.000 -0.162 0.000 1.401 68 I HN 0.311 nan 8.210 nan 0.000 0.491 69 I N 2.458 122.959 120.570 -0.115 0.000 3.279 69 I HA 0.477 4.646 4.170 -0.002 0.000 0.315 69 I C -0.998 175.139 176.117 0.034 0.000 1.187 69 I CA -1.055 60.222 61.300 -0.039 0.000 0.953 69 I CB 2.024 39.987 38.000 -0.062 0.000 1.279 69 I HN 0.490 nan 8.210 nan 0.000 0.465 70 Q N 1.921 121.764 119.800 0.071 0.000 2.267 70 Q HA 0.173 4.512 4.340 -0.002 0.000 0.255 70 Q C -0.830 175.151 176.000 -0.032 0.000 0.923 70 Q CA -0.386 55.411 55.803 -0.010 0.000 0.925 70 Q CB 1.122 29.815 28.738 -0.075 0.000 1.195 70 Q HN 0.643 nan 8.270 nan 0.000 0.417 71 D N 1.636 122.010 120.400 -0.044 0.000 2.382 71 D HA 0.129 4.768 4.640 -0.002 0.000 0.240 71 D C -0.852 175.429 176.300 -0.033 0.000 1.146 71 D CA 0.312 54.298 54.000 -0.023 0.000 0.897 71 D CB 0.892 41.690 40.800 -0.003 0.000 1.197 71 D HN 0.580 nan 8.370 nan 0.000 0.432 72 T N 0.036 114.585 114.554 -0.009 0.000 2.916 72 T HA 0.657 5.006 4.350 -0.002 0.000 0.292 72 T C -0.628 174.078 174.700 0.010 0.000 1.055 72 T CA -1.111 60.989 62.100 -0.000 0.000 1.009 72 T CB 1.834 70.708 68.868 0.009 0.000 1.118 72 T HN 0.159 nan 8.240 nan 0.000 0.497 73 K N 1.451 121.861 120.400 0.017 0.000 2.541 73 K HA 0.354 4.673 4.320 -0.002 0.000 0.250 73 K C -0.658 175.954 176.600 0.020 0.000 0.950 73 K CA -0.744 55.552 56.287 0.016 0.000 0.805 73 K CB 1.823 34.331 32.500 0.014 0.000 1.166 73 K HN 0.890 nan 8.250 nan 0.000 0.430 74 K N 0.962 121.372 120.400 0.017 0.000 3.257 74 K HA -0.259 4.060 4.320 -0.002 0.000 0.270 74 K C 0.634 177.248 176.600 0.024 0.000 0.984 74 K CA 0.760 57.058 56.287 0.018 0.000 0.739 74 K CB -1.602 30.908 32.500 0.017 0.000 1.351 74 K HN 1.172 nan 8.250 nan 0.000 0.463 75 G N -0.190 108.625 108.800 0.024 0.000 2.196 75 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.268 75 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.268 75 G C -0.065 174.856 174.900 0.035 0.000 0.975 75 G CA 1.184 46.301 45.100 0.028 0.000 0.648 75 G HN 0.411 nan 8.290 nan 0.000 0.538 76 K N -0.351 120.072 120.400 0.040 0.000 2.259 76 K HA 0.650 4.969 4.320 -0.002 0.000 0.252 76 K C 0.674 177.307 176.600 0.054 0.000 0.936 76 K CA -1.041 55.280 56.287 0.057 0.000 0.810 76 K CB 1.690 34.232 32.500 0.069 0.000 1.143 76 K HN 0.118 nan 8.250 nan 0.000 0.427 77 L N 2.664 123.926 121.223 0.066 0.000 2.525 77 L HA 0.056 4.395 4.340 -0.002 0.000 0.278 77 L C 0.678 177.545 176.870 -0.005 0.000 1.218 77 L CA 0.308 55.150 54.840 0.003 0.000 0.878 77 L CB 0.033 42.106 42.059 0.023 0.000 1.127 77 L HN 0.474 nan 8.230 nan 0.000 0.492 78 R N 3.130 123.552 120.500 -0.130 0.000 2.312 78 R HA 0.514 4.853 4.340 -0.002 0.000 0.311 78 R C -1.493 174.656 176.300 -0.251 0.000 1.004 78 R CA -0.385 55.669 56.100 -0.076 0.000 0.902 78 R CB 0.701 30.984 30.300 -0.029 0.000 1.073 78 R HN 0.332 nan 8.270 nan 0.000 0.457 79 F N 2.964 122.957 119.950 0.071 0.000 2.556 79 F HA 0.323 4.849 4.527 -0.001 0.000 0.314 79 F C -0.250 175.610 175.800 0.100 0.000 1.106 79 F CA -0.884 57.173 58.000 0.096 0.000 0.911 79 F CB 2.069 41.120 39.000 0.084 0.000 1.190 79 F HN 0.113 nan 8.300 nan 0.000 0.448 80 V N 4.480 124.591 119.914 0.328 0.000 2.583 80 V HA 0.392 4.511 4.120 -0.002 0.000 0.287 80 V C 0.291 176.497 176.094 0.187 0.000 1.051 80 V CA -0.797 61.635 62.300 0.220 0.000 1.010 80 V CB 0.854 32.835 31.823 0.263 0.000 0.988 80 V HN 0.544 nan 8.190 nan 0.000 0.478 81 R N 2.909 123.446 120.500 0.063 0.000 2.560 81 R HA 0.321 4.660 4.340 -0.002 0.000 0.270 81 R C -0.190 176.208 176.300 0.163 0.000 1.074 81 R CA -0.682 55.480 56.100 0.103 0.000 1.140 81 R CB 0.078 30.311 30.300 -0.113 0.000 1.073 81 R HN 0.595 nan 8.270 nan 0.000 0.527 82 N N 0.645 119.540 118.700 0.326 0.000 2.408 82 N HA 0.121 4.860 4.740 -0.002 0.000 0.257 82 N C -0.727 175.109 175.510 0.543 0.000 1.064 82 N CA 0.010 53.299 53.050 0.398 0.000 0.952 82 N CB 0.732 39.384 38.487 0.275 0.000 1.093 82 N HN 0.352 nan 8.380 nan 0.000 0.490 83 C N 3.378 122.915 119.300 0.395 0.000 2.301 83 C HA 0.310 4.769 4.460 -0.002 0.000 0.323 83 C C 0.623 175.695 174.990 0.137 0.000 1.265 83 C CA -1.227 57.928 59.018 0.227 0.000 1.503 83 C CB -1.078 26.681 27.740 0.033 0.000 2.195 83 C HN 0.657 nan 8.230 nan 0.000 0.477 84 F N 6.874 126.492 119.950 -0.554 0.000 2.635 84 F HA 0.171 4.697 4.527 -0.001 0.000 0.379 84 F C -1.072 174.338 175.800 -0.651 0.000 1.094 84 F CA -0.790 56.569 58.000 -1.068 0.000 1.300 84 F CB 0.865 38.656 39.000 -2.015 0.000 1.035 84 F HN 0.480 nan 8.300 nan 0.000 0.581 85 P HA 0.064 nan 4.420 nan 0.000 0.259 85 P C -0.897 176.229 177.300 -0.290 0.000 1.530 85 P CA 0.145 62.433 63.100 -1.354 0.000 1.022 85 P CB -0.050 30.764 31.700 -1.477 0.000 1.514 86 H N 0.134 119.364 119.070 0.267 0.000 2.482 86 H HA 0.254 4.809 4.556 -0.001 0.000 0.344 86 H C -0.236 175.390 175.328 0.496 0.000 1.151 86 H CA -0.139 56.139 56.048 0.383 0.000 1.300 86 H CB 1.074 31.074 29.762 0.396 0.000 1.494 86 H HN 0.230 nan 8.280 nan 0.000 0.542 87 H N 0.872 120.160 119.070 0.364 0.000 2.718 87 H HA 0.326 4.881 4.556 -0.001 0.000 0.295 87 H C 0.759 176.283 175.328 0.326 0.000 1.051 87 H CA -0.000 56.137 56.048 0.148 0.000 1.260 87 H CB 0.051 29.742 29.762 -0.118 0.000 1.403 87 H HN 0.993 nan 8.280 nan 0.000 0.488 88 G N 3.321 112.330 108.800 0.348 0.000 2.582 88 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.288 88 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.288 88 G C -0.721 174.355 174.900 0.294 0.000 1.247 88 G CA 0.270 45.536 45.100 0.277 0.000 0.972 88 G HN 0.641 nan 8.290 nan 0.000 0.557 89 Y N 1.126 121.465 120.300 0.064 0.000 2.377 89 Y HA 0.413 4.962 4.550 -0.001 0.000 0.330 89 Y C 1.880 177.509 175.900 -0.451 0.000 1.108 89 Y CA 0.596 58.489 58.100 -0.345 0.000 1.308 89 Y CB 0.793 39.047 38.460 -0.343 0.000 1.216 89 Y HN 0.590 nan 8.280 nan 0.000 0.518 90 I N -0.506 119.610 120.570 -0.755 0.000 3.875 90 I HA 0.310 4.479 4.170 -0.002 0.000 0.329 90 I C -0.593 174.997 176.117 -0.878 0.000 1.295 90 I CA 0.041 60.909 61.300 -0.720 0.000 1.129 90 I CB -0.193 37.402 38.000 -0.675 0.000 1.008 90 I HN 0.518 nan 8.210 nan 0.000 0.413 91 H N -0.601 118.235 119.070 -0.389 0.000 2.985 91 H HA 0.475 5.031 4.556 -0.001 0.000 0.360 91 H C -0.750 174.442 175.328 -0.227 0.000 1.221 91 H CA -0.989 54.886 56.048 -0.288 0.000 1.121 91 H CB 0.638 30.290 29.762 -0.184 0.000 1.854 91 H HN -0.039 nan 8.280 nan 0.000 0.551 92 N N 1.122 119.777 118.700 -0.075 0.000 2.458 92 N HA 0.066 4.805 4.740 -0.002 0.000 0.270 92 N C -1.238 174.230 175.510 -0.070 0.000 1.102 92 N CA 0.043 53.024 53.050 -0.115 0.000 0.967 92 N CB 0.846 39.247 38.487 -0.143 0.000 1.078 92 N HN 0.451 nan 8.380 nan 0.000 0.471 93 Y N 0.952 121.105 120.300 -0.246 0.000 2.377 93 Y HA 0.634 5.183 4.550 -0.001 0.000 0.339 93 Y C 0.444 176.175 175.900 -0.281 0.000 1.011 93 Y CA -0.211 57.733 58.100 -0.260 0.000 1.093 93 Y CB 1.240 39.512 38.460 -0.313 0.000 1.201 93 Y HN 0.597 nan 8.280 nan 0.000 0.455 94 G N 1.837 110.180 108.800 -0.761 0.000 2.588 94 G HA2 0.696 4.655 3.960 -0.002 0.000 0.281 94 G HA3 0.696 4.655 3.960 -0.002 0.000 0.281 94 G C -1.981 172.493 174.900 -0.710 0.000 1.223 94 G CA -0.303 44.449 45.100 -0.580 0.000 0.871 94 G HN 1.004 nan 8.290 nan 0.000 0.492 95 A N -1.356 121.150 122.820 -0.524 0.000 2.569 95 A HA 0.799 5.118 4.320 -0.002 0.000 0.290 95 A C -2.023 175.321 177.584 -0.399 0.000 1.136 95 A CA -0.580 51.157 52.037 -0.500 0.000 0.710 95 A CB 1.369 20.153 19.000 -0.361 0.000 1.303 95 A HN 0.706 nan 8.150 nan 0.000 0.413 96 F N 1.741 121.518 119.950 -0.289 0.000 2.415 96 F HA 0.494 5.020 4.527 -0.001 0.000 0.348 96 F C -1.801 173.844 175.800 -0.259 0.000 1.119 96 F CA -2.619 55.211 58.000 -0.283 0.000 1.069 96 F CB 1.411 40.211 39.000 -0.335 0.000 1.124 96 F HN 0.278 nan 8.300 nan 0.000 0.472 97 P HA 0.002 nan 4.420 nan 0.000 0.272 97 P C -0.750 176.390 177.300 -0.266 0.000 1.240 97 P CA 0.086 63.105 63.100 -0.135 0.000 0.791 97 P CB 0.636 32.242 31.700 -0.156 0.000 0.978 98 Q N -2.606 116.899 119.800 -0.491 0.000 2.481 98 Q HA -0.148 4.191 4.340 -0.002 0.000 0.272 98 Q C -0.073 175.634 176.000 -0.488 0.000 1.157 98 Q CA 1.062 56.056 55.803 -1.349 0.000 0.935 98 Q CB -2.576 25.398 28.738 -1.274 0.000 1.338 98 Q HN 0.807 nan 8.270 nan 0.000 0.494 99 T N -3.646 110.917 114.554 0.015 0.000 2.906 99 T HA 0.722 5.071 4.350 -0.002 0.000 0.295 99 T C -1.448 173.628 174.700 0.627 0.000 1.075 99 T CA -0.792 61.508 62.100 0.334 0.000 1.005 99 T CB 2.364 71.346 68.868 0.190 0.000 1.136 99 T HN 0.320 nan 8.240 nan 0.000 0.498 100 W N 1.322 122.841 121.300 0.366 0.000 3.544 100 W HA 0.421 5.081 4.660 -0.001 0.000 0.326 100 W C -1.352 175.336 176.519 0.281 0.000 1.137 100 W CA -0.777 56.789 57.345 0.369 0.000 1.252 100 W CB 1.565 31.299 29.460 0.456 0.000 1.302 100 W HN 0.716 nan 8.180 nan 0.000 0.467 101 E N 3.946 124.188 120.200 0.070 0.000 1.865 101 E HA -0.003 4.346 4.350 -0.002 0.000 0.269 101 E C -0.220 176.094 176.600 -0.476 0.000 1.177 101 E CA 0.031 56.404 56.400 -0.046 0.000 0.932 101 E CB 0.504 30.187 29.700 -0.028 0.000 1.066 101 E HN 0.287 nan 8.360 nan 0.000 0.405 102 D N 4.453 124.609 120.400 -0.408 0.000 2.451 102 D HA -0.050 4.589 4.640 -0.002 0.000 0.254 102 D C -1.336 174.740 176.300 -0.373 0.000 1.204 102 D CA -1.349 52.214 54.000 -0.727 0.000 0.896 102 D CB 1.023 41.657 40.800 -0.276 0.000 1.136 102 D HN 0.168 nan 8.370 nan 0.000 0.499 103 P HA -0.030 nan 4.420 nan 0.000 0.231 103 P C 0.491 177.734 177.300 -0.095 0.000 1.168 103 P CA 0.282 63.251 63.100 -0.220 0.000 0.779 103 P CB 0.512 32.117 31.700 -0.159 0.000 0.844 104 N N 0.420 119.064 118.700 -0.094 0.000 2.461 104 N HA 0.043 4.782 4.740 -0.002 0.000 0.188 104 N C 0.666 176.184 175.510 0.015 0.000 1.134 104 N CA 0.502 53.547 53.050 -0.007 0.000 0.878 104 N CB 0.421 38.928 38.487 0.034 0.000 0.972 104 N HN 0.217 nan 8.380 nan 0.000 0.456 105 V N -3.184 116.753 119.914 0.039 0.000 2.888 105 V HA 0.480 4.599 4.120 -0.002 0.000 0.309 105 V C -0.024 176.175 176.094 0.175 0.000 1.114 105 V CA -1.192 61.144 62.300 0.060 0.000 0.940 105 V CB 1.879 33.696 31.823 -0.010 0.000 1.021 105 V HN -0.112 nan 8.190 nan 0.000 0.426 106 S N 1.953 117.731 115.700 0.130 0.000 2.528 106 S HA 0.450 4.919 4.470 -0.002 0.000 0.277 106 S C -0.308 174.444 174.600 0.253 0.000 1.297 106 S CA -0.201 58.104 58.200 0.175 0.000 1.052 106 S CB -0.260 62.986 63.200 0.078 0.000 0.917 106 S HN 0.888 nan 8.310 nan 0.000 0.492 107 H N 5.625 124.708 119.070 0.022 0.000 2.620 107 H HA 0.281 4.836 4.556 -0.002 0.000 0.313 107 H C -1.651 173.727 175.328 0.083 0.000 1.075 107 H CA -1.797 54.296 56.048 0.075 0.000 1.397 107 H CB 0.642 30.478 29.762 0.123 0.000 1.446 107 H HN 0.431 nan 8.280 nan 0.000 0.493 108 P HA -0.170 nan 4.420 nan 0.000 0.216 108 P C 0.879 178.291 177.300 0.187 0.000 1.153 108 P CA 1.327 64.514 63.100 0.146 0.000 0.858 108 P CB 0.511 32.281 31.700 0.117 0.000 0.789 109 E N -1.247 119.125 120.200 0.287 0.000 2.150 109 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 109 E C 1.812 178.511 176.600 0.164 0.000 0.985 109 E CA 1.836 58.460 56.400 0.374 0.000 0.814 109 E CB -1.080 29.044 29.700 0.707 0.000 0.752 109 E HN 0.403 nan 8.360 nan 0.000 0.466 110 T N -2.906 111.694 114.554 0.076 0.000 3.001 110 T HA 0.164 4.514 4.350 -0.002 0.000 0.251 110 T C 0.520 175.171 174.700 -0.081 0.000 1.040 110 T CA -0.363 61.658 62.100 -0.133 0.000 0.985 110 T CB 0.218 68.921 68.868 -0.274 0.000 1.011 110 T HN -0.149 nan 8.240 nan 0.000 0.509 111 K N 1.045 121.451 120.400 0.011 0.000 3.071 111 K HA -0.102 4.217 4.320 -0.002 0.000 0.265 111 K C -0.062 176.524 176.600 -0.024 0.000 1.060 111 K CA 0.783 57.076 56.287 0.010 0.000 0.767 111 K CB -2.240 30.256 32.500 -0.007 0.000 1.241 111 K HN 0.837 nan 8.250 nan 0.000 0.486 112 A N -0.616 122.181 122.820 -0.039 0.000 2.587 112 A HA 0.667 4.986 4.320 -0.002 0.000 0.293 112 A C 0.138 177.643 177.584 -0.131 0.000 1.087 112 A CA -0.321 51.661 52.037 -0.093 0.000 0.692 112 A CB 1.504 20.409 19.000 -0.158 0.000 1.291 112 A HN 0.362 nan 8.150 nan 0.000 0.407 113 V N -0.011 119.826 119.914 -0.129 0.000 3.185 113 V HA 0.707 4.826 4.120 -0.002 0.000 0.305 113 V C 0.892 176.740 176.094 -0.411 0.000 1.090 113 V CA 0.151 62.352 62.300 -0.165 0.000 1.107 113 V CB 0.408 32.179 31.823 -0.086 0.000 1.061 113 V HN 1.591 nan 8.190 nan 0.000 0.480 114 G N 0.869 109.370 108.800 -0.497 0.000 2.599 114 G HA2 0.303 4.262 3.960 -0.002 0.000 0.264 114 G HA3 0.303 4.262 3.960 -0.002 0.000 0.264 114 G C 0.376 175.118 174.900 -0.263 0.000 1.200 114 G CA 0.267 45.084 45.100 -0.472 0.000 0.896 114 G HN 1.095 nan 8.290 nan 0.000 0.536 115 D N -1.051 119.233 120.400 -0.193 0.000 2.319 115 D HA -0.053 4.586 4.640 -0.002 0.000 0.230 115 D C 0.759 177.029 176.300 -0.049 0.000 1.094 115 D CA -0.416 53.520 54.000 -0.107 0.000 0.856 115 D CB -0.424 40.331 40.800 -0.075 0.000 0.915 115 D HN 0.352 nan 8.370 nan 0.000 0.517 116 N N 0.589 119.226 118.700 -0.106 0.000 2.727 116 N HA -0.167 4.572 4.740 -0.002 0.000 0.251 116 N C -1.670 174.006 175.510 0.277 0.000 1.040 116 N CA 0.900 53.986 53.050 0.060 0.000 0.712 116 N CB -0.941 37.643 38.487 0.162 0.000 0.912 116 N HN 0.362 nan 8.380 nan 0.000 0.545 117 D N -1.634 118.908 120.400 0.236 0.000 2.653 117 D HA 0.392 5.031 4.640 -0.002 0.000 0.258 117 D C -2.708 173.710 176.300 0.196 0.000 1.252 117 D CA -1.029 53.091 54.000 0.200 0.000 0.777 117 D CB 1.537 42.365 40.800 0.046 0.000 1.339 117 D HN -0.094 nan 8.370 nan 0.000 0.422 118 P HA 0.163 nan 4.420 nan 0.000 0.270 118 P C 0.053 177.344 177.300 -0.014 0.000 1.223 118 P CA -0.218 62.877 63.100 -0.009 0.000 0.785 118 P CB 0.689 32.209 31.700 -0.301 0.000 0.923 119 I N 1.740 122.323 120.570 0.022 0.000 2.754 119 I HA 0.014 4.183 4.170 -0.002 0.000 0.285 119 I C 0.062 176.052 176.117 -0.212 0.000 1.166 119 I CA 0.131 61.418 61.300 -0.022 0.000 1.417 119 I CB 0.409 38.431 38.000 0.037 0.000 1.382 119 I HN 0.249 nan 8.210 nan 0.000 0.588 120 D N 6.306 126.561 120.400 -0.241 0.000 2.225 120 D HA 0.395 5.034 4.640 -0.002 0.000 0.249 120 D C -0.759 175.175 176.300 -0.609 0.000 1.052 120 D CA -0.071 53.656 54.000 -0.455 0.000 0.909 120 D CB 2.000 42.601 40.800 -0.331 0.000 1.186 120 D HN 0.159 nan 8.370 nan 0.000 0.431 121 V N 1.865 121.280 119.914 -0.833 0.000 2.588 121 V HA 0.343 4.462 4.120 -0.002 0.000 0.304 121 V C -0.129 175.582 176.094 -0.638 0.000 1.042 121 V CA -0.866 60.959 62.300 -0.793 0.000 0.877 121 V CB 1.799 32.990 31.823 -1.053 0.000 0.996 121 V HN 0.312 nan 8.190 nan 0.000 0.425 122 L N 3.736 124.683 121.223 -0.459 0.000 2.276 122 L HA 0.585 4.924 4.340 -0.002 0.000 0.286 122 L C 0.101 176.781 176.870 -0.316 0.000 1.024 122 L CA -0.252 54.352 54.840 -0.393 0.000 0.826 122 L CB 1.353 43.043 42.059 -0.616 0.000 1.211 122 L HN 0.597 nan 8.230 nan 0.000 0.422 123 E N 4.706 124.769 120.200 -0.228 0.000 2.109 123 E HA 0.169 4.518 4.350 -0.002 0.000 0.278 123 E C 0.471 176.984 176.600 -0.146 0.000 0.954 123 E CA -0.395 55.897 56.400 -0.180 0.000 0.779 123 E CB 1.711 31.312 29.700 -0.164 0.000 1.093 123 E HN 0.720 nan 8.360 nan 0.000 0.401 124 I N 1.606 122.067 120.570 -0.183 0.000 3.812 124 I HA 0.340 4.509 4.170 -0.002 0.000 0.320 124 I C 0.906 176.911 176.117 -0.188 0.000 1.276 124 I CA -0.503 60.654 61.300 -0.238 0.000 1.164 124 I CB 0.172 37.889 38.000 -0.473 0.000 1.009 124 I HN 0.284 nan 8.210 nan 0.000 0.431 125 G N 2.117 110.863 108.800 -0.091 0.000 2.699 125 G HA2 0.017 3.976 3.960 -0.002 0.000 0.246 125 G HA3 0.017 3.976 3.960 -0.002 0.000 0.246 125 G C 0.836 175.750 174.900 0.023 0.000 1.219 125 G CA 0.278 45.383 45.100 0.008 0.000 0.866 125 G HN 0.657 nan 8.290 nan 0.000 0.572 126 E N -0.885 119.360 120.200 0.075 0.000 2.106 126 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 126 E C 0.674 177.285 176.600 0.019 0.000 0.984 126 E CA 0.948 57.388 56.400 0.066 0.000 0.806 126 E CB -0.301 29.454 29.700 0.093 0.000 0.750 126 E HN 0.272 nan 8.360 nan 0.000 0.458 127 T N 1.914 116.477 114.554 0.015 0.000 2.884 127 T HA 0.295 4.644 4.350 -0.002 0.000 0.298 127 T C 0.293 174.978 174.700 -0.026 0.000 0.998 127 T CA -0.398 61.710 62.100 0.015 0.000 1.124 127 T CB 0.901 69.788 68.868 0.032 0.000 0.931 127 T HN 0.087 nan 8.240 nan 0.000 0.531 128 I N 2.926 123.490 120.570 -0.010 0.000 2.471 128 I HA 0.344 4.513 4.170 -0.002 0.000 0.286 128 I C 0.977 177.103 176.117 0.015 0.000 1.079 128 I CA -0.460 60.820 61.300 -0.034 0.000 1.398 128 I CB 0.614 38.623 38.000 0.015 0.000 1.403 128 I HN 0.688 nan 8.210 nan 0.000 0.530 129 A N 6.990 129.795 122.820 -0.024 0.000 2.249 129 A HA 0.584 4.903 4.320 -0.002 0.000 0.281 129 A C -0.774 176.854 177.584 0.073 0.000 1.127 129 A CA -0.141 51.887 52.037 -0.015 0.000 0.833 129 A CB 0.465 19.387 19.000 -0.130 0.000 1.140 129 A HN 0.690 nan 8.150 nan 0.000 0.502 130 Y N -2.675 117.614 120.300 -0.018 0.000 2.524 130 Y HA 0.653 5.202 4.550 -0.002 0.000 0.344 130 Y C 0.047 175.941 175.900 -0.009 0.000 1.012 130 Y CA -0.978 57.120 58.100 -0.003 0.000 1.068 130 Y CB 0.418 38.888 38.460 0.016 0.000 1.249 130 Y HN 0.434 nan 8.280 nan 0.000 0.468 131 T N 2.860 117.521 114.554 0.178 0.000 2.829 131 T HA 0.374 4.723 4.350 -0.002 0.000 0.293 131 T C 1.092 175.850 174.700 0.097 0.000 0.970 131 T CA 1.599 63.752 62.100 0.088 0.000 1.168 131 T CB -0.083 68.877 68.868 0.152 0.000 0.911 131 T HN 1.451 nan 8.240 nan 0.000 0.535 132 G N 2.946 111.716 108.800 -0.050 0.000 2.175 132 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 132 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 132 G C 0.094 174.912 174.900 -0.137 0.000 0.982 132 G CA 0.124 45.193 45.100 -0.052 0.000 0.641 132 G HN 0.805 nan 8.290 nan 0.000 0.527 133 Q N 0.493 120.039 119.800 -0.423 0.000 2.332 133 Q HA 0.486 4.825 4.340 -0.002 0.000 0.263 133 Q C -0.179 175.614 176.000 -0.345 0.000 0.979 133 Q CA -0.214 55.182 55.803 -0.677 0.000 0.885 133 Q CB 0.952 28.894 28.738 -1.327 0.000 1.218 133 Q HN 0.254 nan 8.270 nan 0.000 0.405 134 V N 5.667 125.451 119.914 -0.217 0.000 2.328 134 V HA 0.314 4.433 4.120 -0.002 0.000 0.278 134 V C -0.404 175.636 176.094 -0.091 0.000 1.021 134 V CA -0.456 61.737 62.300 -0.178 0.000 0.838 134 V CB 0.894 32.567 31.823 -0.250 0.000 0.999 134 V HN 0.786 nan 8.190 nan 0.000 0.447 135 K N 3.557 123.904 120.400 -0.089 0.000 2.340 135 K HA 0.835 5.155 4.320 -0.002 0.000 0.244 135 K C -1.089 175.516 176.600 0.008 0.000 0.973 135 K CA -1.144 55.120 56.287 -0.038 0.000 0.828 135 K CB 1.931 34.390 32.500 -0.068 0.000 1.226 135 K HN 0.284 nan 8.250 nan 0.000 0.437 136 Q N 1.102 120.916 119.800 0.024 0.000 2.278 136 Q HA 0.397 4.736 4.340 -0.002 0.000 0.257 136 Q C -0.613 175.417 176.000 0.051 0.000 0.928 136 Q CA -0.664 55.162 55.803 0.039 0.000 0.932 136 Q CB 1.813 30.565 28.738 0.024 0.000 1.221 136 Q HN 0.573 nan 8.270 nan 0.000 0.434 137 V N -0.996 118.979 119.914 0.101 0.000 3.130 137 V HA 0.797 4.916 4.120 -0.002 0.000 0.310 137 V C -1.158 175.038 176.094 0.171 0.000 1.158 137 V CA -1.274 61.097 62.300 0.118 0.000 1.029 137 V CB 2.272 34.175 31.823 0.133 0.000 1.057 137 V HN 0.755 nan 8.190 nan 0.000 0.436 138 K N 2.183 122.668 120.400 0.141 0.000 2.259 138 K HA 0.901 5.220 4.320 -0.002 0.000 0.252 138 K C -0.345 176.367 176.600 0.187 0.000 0.936 138 K CA -0.332 56.055 56.287 0.166 0.000 0.810 138 K CB 2.265 34.812 32.500 0.078 0.000 1.143 138 K HN 1.273 nan 8.250 nan 0.000 0.427 139 A N 3.527 126.499 122.820 0.253 0.000 2.388 139 A HA 0.353 4.672 4.320 -0.002 0.000 0.257 139 A C 0.462 178.107 177.584 0.103 0.000 1.095 139 A CA -0.719 51.416 52.037 0.164 0.000 0.791 139 A CB 0.030 19.126 19.000 0.160 0.000 1.029 139 A HN 0.889 nan 8.150 nan 0.000 0.489 140 L N 1.575 122.832 121.223 0.057 0.000 2.685 140 L HA 0.428 4.767 4.340 -0.002 0.000 0.235 140 L C 1.122 178.017 176.870 0.041 0.000 1.070 140 L CA 0.659 55.527 54.840 0.047 0.000 0.888 140 L CB 0.365 42.442 42.059 0.029 0.000 1.203 140 L HN 0.889 nan 8.230 nan 0.000 0.499 141 G N -0.229 108.589 108.800 0.030 0.000 2.428 141 G HA2 0.499 4.458 3.960 -0.002 0.000 0.304 141 G HA3 0.499 4.458 3.960 -0.002 0.000 0.304 141 G C -2.166 172.753 174.900 0.033 0.000 1.303 141 G CA -0.307 44.811 45.100 0.031 0.000 0.825 141 G HN -0.137 nan 8.290 nan 0.000 0.484 142 I N -0.672 119.933 120.570 0.058 0.000 2.828 142 I HA 0.619 4.788 4.170 -0.002 0.000 0.295 142 I C -1.342 174.904 176.117 0.215 0.000 1.459 142 I CA -1.108 60.268 61.300 0.127 0.000 1.015 142 I CB 2.123 40.209 38.000 0.144 0.000 1.345 142 I HN 0.587 nan 8.210 nan 0.000 0.449 143 M N 5.944 125.713 119.600 0.282 0.000 2.393 143 M HA 0.532 5.011 4.480 -0.002 0.000 0.316 143 M C -0.319 176.207 176.300 0.376 0.000 1.087 143 M CA -0.712 54.781 55.300 0.322 0.000 0.937 143 M CB 2.065 34.810 32.600 0.242 0.000 1.668 143 M HN 0.626 nan 8.290 nan 0.000 0.438 144 A N 3.632 126.608 122.820 0.260 0.000 2.922 144 A HA 0.454 4.773 4.320 -0.002 0.000 0.298 144 A C -0.667 176.701 177.584 -0.360 0.000 1.588 144 A CA -0.427 51.380 52.037 -0.382 0.000 1.288 144 A CB -0.494 18.097 19.000 -0.681 0.000 1.130 144 A HN 0.728 nan 8.150 nan 0.000 0.557 145 L N 2.638 123.578 121.223 -0.472 0.000 2.331 145 L HA 0.459 4.798 4.340 -0.002 0.000 0.278 145 L C -0.464 176.036 176.870 -0.617 0.000 1.106 145 L CA 0.042 54.393 54.840 -0.815 0.000 0.824 145 L CB 0.758 42.375 42.059 -0.736 0.000 1.142 145 L HN 0.527 nan 8.230 nan 0.000 0.443 146 L N 5.164 126.046 121.223 -0.567 0.000 2.283 146 L HA 0.337 4.676 4.340 -0.002 0.000 0.281 146 L C -0.680 176.005 176.870 -0.308 0.000 1.033 146 L CA -0.412 54.194 54.840 -0.391 0.000 0.848 146 L CB 0.908 42.773 42.059 -0.323 0.000 1.226 146 L HN 0.593 nan 8.230 nan 0.000 0.429 147 D N 4.687 124.941 120.400 -0.244 0.000 2.396 147 D HA 0.112 4.752 4.640 -0.002 0.000 0.225 147 D C 0.211 176.439 176.300 -0.120 0.000 1.121 147 D CA -0.033 53.881 54.000 -0.144 0.000 0.853 147 D CB 0.571 41.331 40.800 -0.066 0.000 1.043 147 D HN 0.491 nan 8.370 nan 0.000 0.500 148 E N 2.404 122.534 120.200 -0.115 0.000 2.297 148 E HA -0.247 4.102 4.350 -0.002 0.000 0.228 148 E C 0.863 177.400 176.600 -0.106 0.000 1.213 148 E CA 0.500 56.839 56.400 -0.102 0.000 0.712 148 E CB -1.393 28.255 29.700 -0.086 0.000 1.202 148 E HN 0.911 nan 8.360 nan 0.000 0.376 149 G N -0.104 108.620 108.800 -0.126 0.000 2.184 149 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.264 149 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.264 149 G C 0.031 174.841 174.900 -0.150 0.000 0.975 149 G CA 0.909 45.932 45.100 -0.128 0.000 0.642 149 G HN 0.426 nan 8.290 nan 0.000 0.536 150 E N 0.414 120.514 120.200 -0.167 0.000 2.202 150 E HA 0.496 4.845 4.350 -0.002 0.000 0.272 150 E C -0.174 176.265 176.600 -0.269 0.000 0.951 150 E CA -0.571 55.710 56.400 -0.198 0.000 0.813 150 E CB 1.077 30.682 29.700 -0.159 0.000 1.151 150 E HN 0.077 nan 8.360 nan 0.000 0.398 151 T N 1.945 116.294 114.554 -0.341 0.000 2.829 151 T HA 0.034 4.383 4.350 -0.002 0.000 0.293 151 T C -0.289 174.196 174.700 -0.359 0.000 0.970 151 T CA 0.509 62.345 62.100 -0.440 0.000 1.168 151 T CB -0.033 68.507 68.868 -0.548 0.000 0.911 151 T HN 0.354 nan 8.240 nan 0.000 0.535 152 D N 3.021 123.176 120.400 -0.408 0.000 2.968 152 D HA 0.188 4.827 4.640 -0.002 0.000 0.301 152 D C -0.726 175.438 176.300 -0.226 0.000 1.226 152 D CA -0.652 53.200 54.000 -0.247 0.000 0.746 152 D CB 0.044 40.718 40.800 -0.210 0.000 1.278 152 D HN 0.484 nan 8.370 nan 0.000 0.544 153 W N 2.026 123.265 121.300 -0.102 0.000 2.293 153 W HA 0.116 4.775 4.660 -0.001 0.000 0.342 153 W C 0.897 177.329 176.519 -0.145 0.000 1.274 153 W CA 0.002 57.304 57.345 -0.071 0.000 1.290 153 W CB 0.630 30.090 29.460 -0.001 0.000 1.176 153 W HN -0.127 nan 8.180 nan 0.000 0.570 154 K N 3.076 123.538 120.400 0.104 0.000 2.507 154 K HA 0.354 4.673 4.320 -0.002 0.000 0.253 154 K C -0.979 175.592 176.600 -0.049 0.000 0.969 154 K CA -0.926 55.304 56.287 -0.095 0.000 0.908 154 K CB 1.175 33.531 32.500 -0.239 0.000 1.127 154 K HN 0.187 nan 8.250 nan 0.000 0.437 155 V N 4.653 124.479 119.914 -0.147 0.000 2.530 155 V HA 0.231 4.350 4.120 -0.002 0.000 0.282 155 V C 0.489 176.469 176.094 -0.189 0.000 1.048 155 V CA -0.664 61.552 62.300 -0.141 0.000 0.997 155 V CB 0.649 32.345 31.823 -0.212 0.000 0.987 155 V HN 0.476 nan 8.190 nan 0.000 0.477 156 I N 4.934 125.433 120.570 -0.118 0.000 2.325 156 I HA 0.642 4.811 4.170 -0.002 0.000 0.291 156 I C 0.461 176.516 176.117 -0.104 0.000 1.019 156 I CA 0.707 61.921 61.300 -0.144 0.000 1.302 156 I CB 1.191 39.128 38.000 -0.105 0.000 1.401 156 I HN 0.770 nan 8.210 nan 0.000 0.485 157 A N 6.701 129.441 122.820 -0.133 0.000 2.530 157 A HA 0.924 5.243 4.320 -0.002 0.000 0.288 157 A C -1.297 176.238 177.584 -0.081 0.000 1.172 157 A CA -0.613 51.387 52.037 -0.062 0.000 0.733 157 A CB 1.581 20.568 19.000 -0.021 0.000 1.320 157 A HN 0.615 nan 8.150 nan 0.000 0.419 158 I N 0.293 120.848 120.570 -0.026 0.000 2.607 158 I HA 0.283 4.452 4.170 -0.002 0.000 0.290 158 I C -1.231 174.887 176.117 0.002 0.000 1.129 158 I CA -0.549 60.733 61.300 -0.031 0.000 1.042 158 I CB 1.808 39.797 38.000 -0.019 0.000 1.242 158 I HN 0.767 nan 8.210 nan 0.000 0.421 159 D N 6.810 127.205 120.400 -0.009 0.000 2.487 159 D HA 0.003 4.642 4.640 -0.002 0.000 0.243 159 D C 1.466 177.774 176.300 0.013 0.000 1.154 159 D CA 0.254 54.256 54.000 0.002 0.000 0.876 159 D CB 0.909 41.705 40.800 -0.007 0.000 1.161 159 D HN 0.548 nan 8.370 nan 0.000 0.478 160 I N 1.243 121.823 120.570 0.017 0.000 2.567 160 I HA -0.212 3.957 4.170 -0.002 0.000 0.257 160 I C 0.949 177.071 176.117 0.010 0.000 1.184 160 I CA 0.993 62.301 61.300 0.013 0.000 1.451 160 I CB -0.367 37.638 38.000 0.008 0.000 1.089 160 I HN 0.186 nan 8.210 nan 0.000 0.441 161 N N 0.770 119.477 118.700 0.013 0.000 2.461 161 N HA -0.006 4.734 4.740 -0.002 0.000 0.188 161 N C 0.041 175.561 175.510 0.016 0.000 1.134 161 N CA -0.047 53.012 53.050 0.014 0.000 0.878 161 N CB -0.013 38.486 38.487 0.019 0.000 0.972 161 N HN 0.461 nan 8.380 nan 0.000 0.456 162 D N 0.166 120.577 120.400 0.018 0.000 2.382 162 D HA 0.064 4.703 4.640 -0.002 0.000 0.245 162 D C -1.521 174.788 176.300 0.015 0.000 1.120 162 D CA -1.935 52.081 54.000 0.026 0.000 0.890 162 D CB 1.223 42.049 40.800 0.043 0.000 1.201 162 D HN -0.112 nan 8.370 nan 0.000 0.433 163 P HA -0.129 nan 4.420 nan 0.000 0.217 163 P C 0.981 178.262 177.300 -0.032 0.000 1.148 163 P CA 0.993 64.091 63.100 -0.003 0.000 0.828 163 P CB 0.183 31.885 31.700 0.003 0.000 0.783 164 L N -2.196 119.007 121.223 -0.034 0.000 2.509 164 L HA 0.091 4.430 4.340 -0.002 0.000 0.222 164 L C 2.253 179.063 176.870 -0.099 0.000 1.123 164 L CA 0.387 55.160 54.840 -0.112 0.000 0.856 164 L CB -0.762 41.227 42.059 -0.117 0.000 0.985 164 L HN -0.051 nan 8.230 nan 0.000 0.456 165 A N 1.648 124.450 122.820 -0.030 0.000 1.896 165 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 165 A C -0.158 177.403 177.584 -0.038 0.000 1.206 165 A CA 1.990 54.017 52.037 -0.017 0.000 0.647 165 A CB -1.841 17.159 19.000 0.000 0.000 0.828 165 A HN 0.272 nan 8.150 nan 0.000 0.455 166 P HA -0.123 nan 4.420 nan 0.000 0.221 166 P C 0.809 178.072 177.300 -0.061 0.000 1.145 166 P CA 1.348 64.423 63.100 -0.042 0.000 0.795 166 P CB -0.018 31.660 31.700 -0.036 0.000 0.775 167 K N -1.282 119.039 120.400 -0.132 0.000 2.404 167 K HA 0.162 4.481 4.320 -0.002 0.000 0.194 167 K C 0.228 176.730 176.600 -0.162 0.000 1.023 167 K CA 0.192 56.364 56.287 -0.192 0.000 1.094 167 K CB 0.185 32.431 32.500 -0.422 0.000 0.841 167 K HN 0.214 nan 8.250 nan 0.000 0.523 168 L N 1.714 122.885 121.223 -0.087 0.000 2.294 168 L HA 0.280 4.619 4.340 -0.002 0.000 0.283 168 L C 0.480 177.374 176.870 0.040 0.000 1.015 168 L CA -0.395 54.456 54.840 0.019 0.000 0.831 168 L CB 1.080 43.173 42.059 0.057 0.000 1.217 168 L HN 0.056 nan 8.230 nan 0.000 0.420 169 N N 0.699 119.436 118.700 0.062 0.000 2.193 169 N HA 0.132 4.871 4.740 -0.002 0.000 0.210 169 N C -0.559 174.987 175.510 0.060 0.000 1.215 169 N CA 0.139 53.220 53.050 0.052 0.000 0.901 169 N CB 1.397 39.910 38.487 0.042 0.000 1.060 169 N HN 0.552 nan 8.380 nan 0.000 0.508 170 D N -0.589 119.855 120.400 0.074 0.000 2.671 170 D HA 0.159 4.798 4.640 -0.002 0.000 0.273 170 D C 0.593 176.939 176.300 0.076 0.000 1.264 170 D CA -0.663 53.377 54.000 0.067 0.000 0.788 170 D CB 1.298 42.133 40.800 0.058 0.000 1.324 170 D HN -0.247 nan 8.370 nan 0.000 0.424 171 I N 1.694 122.300 120.570 0.060 0.000 2.300 171 I HA -0.246 3.923 4.170 -0.002 0.000 0.252 171 I C 1.514 177.675 176.117 0.073 0.000 1.119 171 I CA 1.909 63.243 61.300 0.057 0.000 1.384 171 I CB -0.006 38.014 38.000 0.033 0.000 1.062 171 I HN 0.394 nan 8.210 nan 0.000 0.426 172 E N 0.221 120.464 120.200 0.071 0.000 2.204 172 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 172 E C 1.754 178.419 176.600 0.109 0.000 0.989 172 E CA 1.238 57.681 56.400 0.071 0.000 0.824 172 E CB -0.332 29.401 29.700 0.055 0.000 0.756 172 E HN 0.532 nan 8.360 nan 0.000 0.477 173 D N -0.186 120.308 120.400 0.157 0.000 2.224 173 D HA -0.073 4.566 4.640 -0.002 0.000 0.205 173 D C 1.817 178.340 176.300 0.372 0.000 0.965 173 D CA 0.536 54.700 54.000 0.274 0.000 0.852 173 D CB 0.061 41.031 40.800 0.282 0.000 0.947 173 D HN 0.077 nan 8.370 nan 0.000 0.494 174 V N 1.023 121.106 119.914 0.281 0.000 2.358 174 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 174 V C 2.414 178.710 176.094 0.336 0.000 1.047 174 V CA 1.502 64.009 62.300 0.345 0.000 1.035 174 V CB -0.343 31.565 31.823 0.141 0.000 0.658 174 V HN 0.066 nan 8.190 nan 0.000 0.452 175 E N 0.515 120.825 120.200 0.184 0.000 2.204 175 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 175 E C 2.156 178.794 176.600 0.063 0.000 0.989 175 E CA 1.248 57.721 56.400 0.121 0.000 0.824 175 E CB -0.218 29.523 29.700 0.068 0.000 0.756 175 E HN 0.550 nan 8.360 nan 0.000 0.477 176 K N -1.155 119.258 120.400 0.022 0.000 2.031 176 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 176 K C 1.344 177.708 176.600 -0.394 0.000 1.049 176 K CA 1.251 57.414 56.287 -0.208 0.000 0.939 176 K CB -0.105 32.211 32.500 -0.307 0.000 0.717 176 K HN 0.207 nan 8.250 nan 0.000 0.438 177 Y N -1.309 118.982 120.300 -0.015 0.000 2.503 177 Y HA 0.120 4.669 4.550 -0.001 0.000 0.278 177 Y C 0.239 175.844 175.900 -0.492 0.000 1.111 177 Y CA 0.145 58.078 58.100 -0.277 0.000 1.270 177 Y CB 0.585 38.813 38.460 -0.387 0.000 1.063 177 Y HN -0.087 nan 8.280 nan 0.000 0.548 178 F N 1.593 121.624 119.950 0.135 0.000 2.542 178 F HA 0.366 4.892 4.527 -0.001 0.000 0.323 178 F C -2.526 173.311 175.800 0.063 0.000 1.411 178 F CA -3.125 54.934 58.000 0.098 0.000 1.124 178 F CB 0.162 39.224 39.000 0.102 0.000 1.331 178 F HN -0.207 nan 8.300 nan 0.000 0.560 179 P HA 0.103 nan 4.420 nan 0.000 0.264 179 P C 0.980 178.346 177.300 0.110 0.000 1.193 179 P CA 1.261 64.419 63.100 0.096 0.000 0.763 179 P CB 1.279 33.000 31.700 0.036 0.000 0.810 180 G N 2.318 111.176 108.800 0.096 0.000 2.253 180 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.251 180 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.251 180 G C 0.660 175.624 174.900 0.107 0.000 0.998 180 G CA 0.292 45.446 45.100 0.090 0.000 0.621 180 G HN 0.541 nan 8.290 nan 0.000 0.524 181 L N 0.922 122.226 121.223 0.135 0.000 2.017 181 L HA 0.228 4.567 4.340 -0.002 0.000 0.208 181 L C 2.770 179.700 176.870 0.101 0.000 1.073 181 L CA 2.568 57.482 54.840 0.123 0.000 0.745 181 L CB -0.530 41.612 42.059 0.140 0.000 0.894 181 L HN 0.426 nan 8.230 nan 0.000 0.432 182 L N -0.975 120.299 121.223 0.084 0.000 2.083 182 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 182 L C 2.770 179.662 176.870 0.037 0.000 1.083 182 L CA 1.333 56.205 54.840 0.053 0.000 0.752 182 L CB -0.504 41.572 42.059 0.029 0.000 0.899 182 L HN 0.303 nan 8.230 nan 0.000 0.433 183 R N 0.196 120.724 120.500 0.047 0.000 2.066 183 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 183 R C 2.334 178.678 176.300 0.075 0.000 1.131 183 R CA 1.390 57.514 56.100 0.042 0.000 0.955 183 R CB -0.207 30.123 30.300 0.049 0.000 0.851 183 R HN 0.327 nan 8.270 nan 0.000 0.432 184 A N -0.458 122.423 122.820 0.102 0.000 2.015 184 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 184 A C 2.023 179.657 177.584 0.084 0.000 1.163 184 A CA 1.745 53.863 52.037 0.135 0.000 0.646 184 A CB -0.471 18.627 19.000 0.163 0.000 0.806 184 A HN 0.393 nan 8.150 nan 0.000 0.448 185 T N 0.158 114.783 114.554 0.118 0.000 2.812 185 T HA -0.118 4.231 4.350 -0.002 0.000 0.264 185 T C 2.033 176.924 174.700 0.318 0.000 1.042 185 T CA 1.122 63.365 62.100 0.239 0.000 1.140 185 T CB -0.352 68.692 68.868 0.293 0.000 0.870 185 T HN 0.665 nan 8.240 nan 0.000 0.445 186 N N 1.350 120.123 118.700 0.121 0.000 2.058 186 N HA -0.176 4.563 4.740 -0.002 0.000 0.191 186 N C 1.959 177.614 175.510 0.241 0.000 1.037 186 N CA 1.658 54.693 53.050 -0.026 0.000 0.848 186 N CB -0.156 38.179 38.487 -0.252 0.000 1.021 186 N HN 0.557 nan 8.380 nan 0.000 0.422 187 E N -0.426 119.880 120.200 0.177 0.000 2.058 187 E HA -0.228 4.122 4.350 -0.002 0.000 0.194 187 E C 1.993 178.712 176.600 0.199 0.000 0.997 187 E CA 1.260 57.775 56.400 0.191 0.000 0.801 187 E CB -0.498 29.311 29.700 0.182 0.000 0.746 187 E HN 0.499 nan 8.360 nan 0.000 0.450 188 W N 0.103 121.357 121.300 -0.077 0.000 2.317 188 W HA -0.243 4.416 4.660 -0.001 0.000 0.318 188 W C 1.881 178.254 176.519 -0.245 0.000 1.227 188 W CA 2.016 59.174 57.345 -0.311 0.000 1.269 188 W CB -0.432 28.625 29.460 -0.672 0.000 1.155 188 W HN 0.127 nan 8.180 nan 0.000 0.484 189 F N -0.133 120.091 119.950 0.457 0.000 2.407 189 F HA -0.007 4.519 4.527 -0.001 0.000 0.299 189 F C 2.400 178.381 175.800 0.302 0.000 1.097 189 F CA 1.301 59.530 58.000 0.383 0.000 1.422 189 F CB -0.702 38.511 39.000 0.355 0.000 1.067 189 F HN -0.216 nan 8.300 nan 0.000 0.539 190 R N 0.384 121.125 120.500 0.400 0.000 2.073 190 R HA -0.028 4.311 4.340 -0.002 0.000 0.229 190 R C 2.090 178.436 176.300 0.077 0.000 1.120 190 R CA 1.741 57.980 56.100 0.231 0.000 0.967 190 R CB -0.343 30.107 30.300 0.250 0.000 0.862 190 R HN 0.411 nan 8.270 nan 0.000 0.436 191 I N -1.748 118.833 120.570 0.019 0.000 4.057 191 I HA 0.045 4.214 4.170 -0.002 0.000 0.334 191 I C 1.638 177.607 176.117 -0.247 0.000 1.308 191 I CA -0.087 61.152 61.300 -0.101 0.000 1.125 191 I CB -0.049 37.910 38.000 -0.068 0.000 1.034 191 I HN 0.024 nan 8.210 nan 0.000 0.401 192 Y N 2.123 122.074 120.300 -0.581 0.000 2.465 192 Y HA 0.035 4.584 4.550 -0.002 0.000 0.289 192 Y C 1.630 177.231 175.900 -0.498 0.000 1.150 192 Y CA 0.877 58.495 58.100 -0.803 0.000 1.293 192 Y CB -0.843 36.657 38.460 -1.600 0.000 0.977 192 Y HN 0.106 nan 8.280 nan 0.000 0.556 193 K N 0.167 120.069 120.400 -0.830 0.000 2.358 193 K HA 0.276 4.595 4.320 -0.002 0.000 0.200 193 K C 1.525 177.884 176.600 -0.401 0.000 1.030 193 K CA 0.121 56.011 56.287 -0.661 0.000 1.097 193 K CB 0.162 32.225 32.500 -0.729 0.000 0.862 193 K HN 0.359 nan 8.250 nan 0.000 0.534 194 I N 1.747 122.115 120.570 -0.336 0.000 2.286 194 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 194 I C -0.981 174.974 176.117 -0.270 0.000 1.115 194 I CA 1.164 62.321 61.300 -0.239 0.000 1.392 194 I CB -0.795 37.102 38.000 -0.171 0.000 1.065 194 I HN 0.007 nan 8.210 nan 0.000 0.418 195 P HA -0.117 nan 4.420 nan 0.000 0.225 195 P C 0.629 177.697 177.300 -0.387 0.000 1.148 195 P CA 1.225 63.962 63.100 -0.605 0.000 0.779 195 P CB -0.023 30.971 31.700 -1.178 0.000 0.780 196 D N -1.973 118.248 120.400 -0.299 0.000 2.339 196 D HA 0.131 4.770 4.640 -0.002 0.000 0.217 196 D C 1.545 177.759 176.300 -0.143 0.000 1.050 196 D CA 0.794 54.677 54.000 -0.195 0.000 0.856 196 D CB -0.095 40.589 40.800 -0.193 0.000 0.922 196 D HN 0.118 nan 8.370 nan 0.000 0.518 197 G N 0.833 109.544 108.800 -0.148 0.000 2.144 197 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 197 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 197 G C 0.332 175.166 174.900 -0.110 0.000 0.988 197 G CA -0.286 44.752 45.100 -0.104 0.000 0.659 197 G HN 0.098 nan 8.290 nan 0.000 0.522 198 K N 1.060 121.370 120.400 -0.150 0.000 2.098 198 K HA 0.512 4.832 4.320 -0.002 0.000 0.261 198 K C -2.022 174.495 176.600 -0.137 0.000 0.987 198 K CA -1.705 54.494 56.287 -0.147 0.000 0.916 198 K CB 1.629 34.013 32.500 -0.194 0.000 1.039 198 K HN 0.178 nan 8.250 nan 0.000 0.455 199 P HA 0.066 nan 4.420 nan 0.000 0.274 199 P C -0.339 176.899 177.300 -0.104 0.000 1.246 199 P CA -0.320 62.725 63.100 -0.092 0.000 0.795 199 P CB 0.615 32.271 31.700 -0.073 0.000 1.006 200 E N 1.104 121.258 120.200 -0.077 0.000 2.415 200 E HA -0.004 4.345 4.350 -0.002 0.000 0.262 200 E C 0.041 176.605 176.600 -0.059 0.000 1.038 200 E CA -0.228 56.135 56.400 -0.061 0.000 0.921 200 E CB 0.283 29.968 29.700 -0.026 0.000 0.950 200 E HN 0.294 nan 8.360 nan 0.000 0.438 201 N N 1.986 120.657 118.700 -0.048 0.000 2.413 201 N HA 0.222 4.961 4.740 -0.002 0.000 0.266 201 N C -0.712 174.759 175.510 -0.066 0.000 1.238 201 N CA -0.144 52.859 53.050 -0.079 0.000 0.972 201 N CB 1.104 39.542 38.487 -0.081 0.000 1.210 201 N HN 0.479 nan 8.380 nan 0.000 0.547 202 Q N -0.557 119.152 119.800 -0.153 0.000 2.544 202 Q HA 0.546 4.885 4.340 -0.002 0.000 0.291 202 Q C -1.354 174.492 176.000 -0.257 0.000 1.068 202 Q CA -0.614 55.136 55.803 -0.089 0.000 0.785 202 Q CB 2.062 30.756 28.738 -0.072 0.000 1.481 202 Q HN 0.396 nan 8.270 nan 0.000 0.430 203 F N 0.253 120.147 119.950 -0.095 0.000 2.551 203 F HA 0.676 5.202 4.527 -0.002 0.000 0.316 203 F C 0.078 175.743 175.800 -0.226 0.000 1.089 203 F CA -0.746 57.164 58.000 -0.150 0.000 0.915 203 F CB 1.760 40.717 39.000 -0.071 0.000 1.186 203 F HN 0.642 nan 8.300 nan 0.000 0.456 204 A N 1.566 124.250 122.820 -0.227 0.000 2.280 204 A HA 0.585 4.905 4.320 -0.002 0.000 0.268 204 A C -0.316 177.015 177.584 -0.422 0.000 1.111 204 A CA -0.375 51.346 52.037 -0.528 0.000 0.814 204 A CB -0.224 18.139 19.000 -1.062 0.000 1.093 204 A HN 0.880 nan 8.150 nan 0.000 0.498 205 F N -0.974 118.997 119.950 0.035 0.000 3.084 205 F HA -0.248 4.278 4.527 -0.002 0.000 0.286 205 F C 1.095 176.907 175.800 0.020 0.000 0.855 205 F CA 0.856 58.871 58.000 0.025 0.000 1.091 205 F CB -2.752 36.252 39.000 0.006 0.000 1.177 205 F HN 0.794 nan 8.300 nan 0.000 0.542 206 S N -2.192 113.576 115.700 0.114 0.000 3.587 206 S HA 0.035 4.504 4.470 -0.002 0.000 0.337 206 S C 1.616 176.249 174.600 0.054 0.000 1.119 206 S CA 1.067 59.315 58.200 0.081 0.000 0.976 206 S CB -1.602 61.642 63.200 0.073 0.000 0.922 206 S HN 2.379 nan 8.310 nan 0.000 0.503 207 G N 0.366 109.202 108.800 0.060 0.000 2.184 207 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.264 207 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.264 207 G C -0.206 174.614 174.900 -0.134 0.000 0.975 207 G CA 0.594 45.596 45.100 -0.164 0.000 0.642 207 G HN 0.950 nan 8.290 nan 0.000 0.536 208 E N 0.774 120.996 120.200 0.037 0.000 2.414 208 E HA 0.470 4.819 4.350 -0.002 0.000 0.263 208 E C 0.613 177.236 176.600 0.039 0.000 1.000 208 E CA 0.133 56.554 56.400 0.035 0.000 0.914 208 E CB 0.477 30.217 29.700 0.066 0.000 0.948 208 E HN 0.802 nan 8.360 nan 0.000 0.444 209 A N 5.598 128.412 122.820 -0.010 0.000 2.269 209 A HA 0.251 4.570 4.320 -0.002 0.000 0.302 209 A C -0.331 177.226 177.584 -0.045 0.000 1.266 209 A CA -0.736 51.300 52.037 -0.002 0.000 0.894 209 A CB 0.548 19.543 19.000 -0.009 0.000 1.147 209 A HN 0.483 nan 8.150 nan 0.000 0.537 210 K N 1.896 122.239 120.400 -0.094 0.000 2.168 210 K HA 0.121 4.440 4.320 -0.002 0.000 0.258 210 K C 0.497 177.057 176.600 -0.067 0.000 1.010 210 K CA -0.285 55.865 56.287 -0.229 0.000 0.929 210 K CB 0.604 32.700 32.500 -0.674 0.000 0.998 210 K HN 0.931 nan 8.250 nan 0.000 0.479 211 N N 0.206 118.893 118.700 -0.021 0.000 2.294 211 N HA -0.026 4.713 4.740 -0.002 0.000 0.248 211 N C 0.805 176.360 175.510 0.074 0.000 1.300 211 N CA -0.060 53.011 53.050 0.036 0.000 0.925 211 N CB 0.450 38.961 38.487 0.038 0.000 1.188 211 N HN 0.513 nan 8.380 nan 0.000 0.512 212 K N -0.402 120.038 120.400 0.067 0.000 2.032 212 K HA -0.253 4.066 4.320 -0.002 0.000 0.209 212 K C 1.601 178.249 176.600 0.081 0.000 1.048 212 K CA 1.564 57.895 56.287 0.074 0.000 0.927 212 K CB -0.178 32.364 32.500 0.070 0.000 0.712 212 K HN 0.447 nan 8.250 nan 0.000 0.441 213 K N 0.326 120.770 120.400 0.073 0.000 2.032 213 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 213 K C 2.036 178.664 176.600 0.047 0.000 1.048 213 K CA 1.689 58.008 56.287 0.053 0.000 0.927 213 K CB -0.856 31.667 32.500 0.039 0.000 0.712 213 K HN 0.299 nan 8.250 nan 0.000 0.441 214 Y N 0.526 120.799 120.300 -0.045 0.000 2.145 214 Y HA -0.149 4.400 4.550 -0.001 0.000 0.286 214 Y C 2.014 177.839 175.900 -0.125 0.000 1.145 214 Y CA 1.854 59.904 58.100 -0.084 0.000 1.148 214 Y CB -0.835 37.573 38.460 -0.088 0.000 0.981 214 Y HN 0.142 nan 8.280 nan 0.000 0.507 215 A N 0.268 123.185 122.820 0.163 0.000 1.883 215 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 215 A C 2.337 179.893 177.584 -0.046 0.000 1.186 215 A CA 2.063 54.124 52.037 0.039 0.000 0.624 215 A CB -1.251 17.776 19.000 0.044 0.000 0.822 215 A HN 0.549 nan 8.150 nan 0.000 0.444 216 L N -0.498 120.727 121.223 0.003 0.000 2.042 216 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 216 L C 2.167 179.019 176.870 -0.030 0.000 1.076 216 L CA 1.542 56.400 54.840 0.030 0.000 0.749 216 L CB -0.823 41.293 42.059 0.096 0.000 0.893 216 L HN 0.323 nan 8.230 nan 0.000 0.432 217 D N 0.239 120.578 120.400 -0.100 0.000 2.117 217 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 217 D C 2.256 178.440 176.300 -0.193 0.000 0.987 217 D CA 1.188 55.094 54.000 -0.156 0.000 0.829 217 D CB -0.054 40.584 40.800 -0.269 0.000 0.961 217 D HN 0.190 nan 8.370 nan 0.000 0.460 218 I N 0.937 121.330 120.570 -0.295 0.000 2.252 218 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 218 I C 2.575 178.559 176.117 -0.223 0.000 1.102 218 I CA 0.645 61.717 61.300 -0.380 0.000 1.385 218 I CB -0.897 36.651 38.000 -0.754 0.000 1.064 218 I HN 0.027 nan 8.210 nan 0.000 0.414 219 I N 0.884 121.347 120.570 -0.179 0.000 2.163 219 I HA -0.332 3.838 4.170 -0.002 0.000 0.243 219 I C 2.510 178.605 176.117 -0.037 0.000 1.085 219 I CA 1.550 62.765 61.300 -0.141 0.000 1.347 219 I CB -0.354 37.464 38.000 -0.303 0.000 1.044 219 I HN 0.193 nan 8.210 nan 0.000 0.408 220 K N 0.326 120.737 120.400 0.018 0.000 2.097 220 K HA -0.235 4.084 4.320 -0.002 0.000 0.206 220 K C 2.064 178.749 176.600 0.142 0.000 1.049 220 K CA 1.462 57.833 56.287 0.139 0.000 0.933 220 K CB -0.179 32.407 32.500 0.143 0.000 0.717 220 K HN 0.296 nan 8.250 nan 0.000 0.442 221 E N 0.276 120.507 120.200 0.051 0.000 2.058 221 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 221 E C 1.921 178.587 176.600 0.109 0.000 0.997 221 E CA 1.939 58.366 56.400 0.045 0.000 0.801 221 E CB 0.069 29.752 29.700 -0.029 0.000 0.746 221 E HN 0.434 nan 8.360 nan 0.000 0.450 222 T N -1.967 112.662 114.554 0.124 0.000 2.951 222 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 222 T C 1.782 176.681 174.700 0.332 0.000 1.073 222 T CA 1.401 63.632 62.100 0.219 0.000 1.134 222 T CB -0.378 68.608 68.868 0.197 0.000 0.884 222 T HN 0.233 nan 8.240 nan 0.000 0.479 223 H N 1.951 121.122 119.070 0.170 0.000 2.357 223 H HA 0.015 4.570 4.556 -0.002 0.000 0.301 223 H C 1.759 177.281 175.328 0.324 0.000 1.082 223 H CA 1.740 57.920 56.048 0.221 0.000 1.342 223 H CB -0.601 29.229 29.762 0.112 0.000 1.389 223 H HN 0.289 nan 8.280 nan 0.000 0.511 224 D N -0.606 119.900 120.400 0.177 0.000 2.178 224 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 224 D C 2.218 178.596 176.300 0.130 0.000 0.980 224 D CA 1.199 55.251 54.000 0.085 0.000 0.842 224 D CB -0.182 40.665 40.800 0.078 0.000 0.948 224 D HN 0.324 nan 8.370 nan 0.000 0.472 225 S N -0.051 115.785 115.700 0.226 0.000 2.383 225 S HA -0.148 4.321 4.470 -0.002 0.000 0.227 225 S C 1.602 176.443 174.600 0.401 0.000 1.026 225 S CA 0.656 59.044 58.200 0.314 0.000 0.981 225 S CB -0.245 63.176 63.200 0.368 0.000 0.818 225 S HN 0.476 nan 8.310 nan 0.000 0.472 226 W N 2.545 123.982 121.300 0.227 0.000 2.388 226 W HA -0.004 4.655 4.660 -0.002 0.000 0.294 226 W C 1.874 178.365 176.519 -0.047 0.000 1.212 226 W CA 0.963 58.378 57.345 0.116 0.000 1.271 226 W CB -0.183 29.384 29.460 0.180 0.000 1.126 226 W HN 0.096 nan 8.180 nan 0.000 0.535 227 K N -0.183 120.147 120.400 -0.117 0.000 2.063 227 K HA -0.258 4.061 4.320 -0.002 0.000 0.208 227 K C 2.160 178.539 176.600 -0.368 0.000 1.048 227 K CA 1.793 57.862 56.287 -0.364 0.000 0.928 227 K CB -0.344 32.064 32.500 -0.153 0.000 0.713 227 K HN 0.173 nan 8.250 nan 0.000 0.442 228 Q N 0.713 120.402 119.800 -0.184 0.000 2.020 228 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 228 Q C 2.284 178.151 176.000 -0.221 0.000 0.982 228 Q CA 1.165 56.888 55.803 -0.134 0.000 0.838 228 Q CB -0.626 28.110 28.738 -0.003 0.000 0.899 228 Q HN 0.256 nan 8.270 nan 0.000 0.423 229 L N 0.514 121.573 121.223 -0.274 0.000 1.989 229 L HA -0.173 4.166 4.340 -0.002 0.000 0.211 229 L C 2.212 178.732 176.870 -0.583 0.000 1.071 229 L CA 1.577 56.145 54.840 -0.454 0.000 0.749 229 L CB -0.713 40.905 42.059 -0.736 0.000 0.890 229 L HN 0.180 nan 8.230 nan 0.000 0.431 230 I N -0.193 119.870 120.570 -0.844 0.000 2.493 230 I HA -0.127 4.042 4.170 -0.002 0.000 0.254 230 I C 2.252 178.048 176.117 -0.534 0.000 1.160 230 I CA 1.327 62.117 61.300 -0.851 0.000 1.445 230 I CB -0.484 36.726 38.000 -1.317 0.000 1.086 230 I HN 0.342 nan 8.210 nan 0.000 0.433 231 A N -0.076 122.483 122.820 -0.435 0.000 2.119 231 A HA 0.327 4.647 4.320 -0.002 0.000 0.216 231 A C 1.860 179.313 177.584 -0.219 0.000 1.152 231 A CA 0.707 52.576 52.037 -0.279 0.000 0.708 231 A CB -0.925 17.941 19.000 -0.223 0.000 0.805 231 A HN 0.791 nan 8.150 nan 0.000 0.460 232 G N -0.750 107.906 108.800 -0.241 0.000 2.142 232 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.225 232 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.225 232 G C 0.423 175.249 174.900 -0.123 0.000 1.015 232 G CA 0.496 45.489 45.100 -0.178 0.000 0.716 232 G HN 0.516 nan 8.290 nan 0.000 0.508 233 K N -0.009 120.318 120.400 -0.121 0.000 2.399 233 K HA 0.295 4.614 4.320 -0.002 0.000 0.204 233 K C 1.180 177.764 176.600 -0.025 0.000 1.023 233 K CA 0.331 56.577 56.287 -0.068 0.000 1.127 233 K CB 0.832 33.291 32.500 -0.068 0.000 0.856 233 K HN 0.287 nan 8.250 nan 0.000 0.514 234 S N 0.857 116.545 115.700 -0.020 0.000 2.580 234 S HA 0.027 4.496 4.470 -0.002 0.000 0.274 234 S C 1.341 175.981 174.600 0.067 0.000 1.329 234 S CA -0.440 57.804 58.200 0.074 0.000 1.036 234 S CB 0.969 64.239 63.200 0.117 0.000 0.919 234 S HN 0.359 nan 8.310 nan 0.000 0.515 235 S N 2.212 117.968 115.700 0.093 0.000 2.453 235 S HA 0.039 4.508 4.470 -0.002 0.000 0.231 235 S C 0.177 174.824 174.600 0.079 0.000 1.005 235 S CA 0.536 58.776 58.200 0.067 0.000 0.949 235 S CB -0.192 63.044 63.200 0.060 0.000 0.774 235 S HN 0.765 nan 8.310 nan 0.000 0.510 236 D N 0.542 121.020 120.400 0.130 0.000 2.354 236 D HA 0.258 4.897 4.640 -0.002 0.000 0.230 236 D C 0.261 176.699 176.300 0.231 0.000 1.361 236 D CA -0.119 53.965 54.000 0.140 0.000 0.992 236 D CB 1.394 42.269 40.800 0.124 0.000 1.409 236 D HN 0.093 nan 8.370 nan 0.000 0.573 237 S N 2.414 118.197 115.700 0.138 0.000 2.603 237 S HA -0.023 4.446 4.470 -0.002 0.000 0.220 237 S C 0.806 175.498 174.600 0.154 0.000 0.967 237 S CA -0.181 58.074 58.200 0.091 0.000 0.920 237 S CB -0.115 63.040 63.200 -0.075 0.000 0.773 237 S HN 0.458 nan 8.310 nan 0.000 0.529 238 K N 0.476 120.981 120.400 0.175 0.000 3.020 238 K HA -0.203 4.116 4.320 -0.002 0.000 0.266 238 K C 0.982 177.656 176.600 0.123 0.000 1.067 238 K CA 0.759 57.146 56.287 0.166 0.000 0.780 238 K CB -2.554 30.095 32.500 0.250 0.000 1.220 238 K HN 1.209 nan 8.250 nan 0.000 0.483 239 G N 0.108 108.957 108.800 0.081 0.000 2.162 239 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 239 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 239 G C 0.338 175.281 174.900 0.071 0.000 0.976 239 G CA 0.322 45.461 45.100 0.064 0.000 0.655 239 G HN 0.425 nan 8.290 nan 0.000 0.533 240 I N 1.282 121.897 120.570 0.076 0.000 2.683 240 I HA 0.086 4.255 4.170 -0.002 0.000 0.286 240 I C 0.519 176.664 176.117 0.046 0.000 1.175 240 I CA -0.175 61.181 61.300 0.093 0.000 1.429 240 I CB 0.548 38.584 38.000 0.060 0.000 1.371 240 I HN 0.050 nan 8.210 nan 0.000 0.569 241 D N 7.226 127.684 120.400 0.096 0.000 2.339 241 D HA 0.121 4.760 4.640 -0.002 0.000 0.256 241 D C 0.470 176.823 176.300 0.087 0.000 1.214 241 D CA 0.074 54.118 54.000 0.074 0.000 0.877 241 D CB 1.017 41.876 40.800 0.099 0.000 1.111 241 D HN 0.409 nan 8.370 nan 0.000 0.478 242 L N 3.035 124.217 121.223 -0.068 0.000 2.629 242 L HA 0.087 4.426 4.340 -0.002 0.000 0.230 242 L C 0.827 177.561 176.870 -0.226 0.000 1.151 242 L CA -0.028 54.636 54.840 -0.292 0.000 0.924 242 L CB -0.016 41.824 42.059 -0.366 0.000 1.137 242 L HN 0.244 nan 8.230 nan 0.000 0.457 243 T N 1.817 116.348 114.554 -0.038 0.000 2.916 243 T HA 0.189 4.538 4.350 -0.002 0.000 0.303 243 T C 0.056 174.795 174.700 0.065 0.000 1.025 243 T CA 0.015 62.111 62.100 -0.006 0.000 1.142 243 T CB 0.362 69.239 68.868 0.016 0.000 0.947 243 T HN 0.474 nan 8.240 nan 0.000 0.544 244 N N -0.382 118.338 118.700 0.033 0.000 2.610 244 N HA 0.482 5.221 4.740 -0.002 0.000 0.264 244 N C -0.170 175.358 175.510 0.029 0.000 1.348 244 N CA -1.058 52.057 53.050 0.107 0.000 0.819 244 N CB 1.435 40.019 38.487 0.161 0.000 1.521 244 N HN 0.286 nan 8.380 nan 0.000 0.497 245 V N -3.474 116.484 119.914 0.073 0.000 3.346 245 V HA 0.391 4.510 4.120 -0.002 0.000 0.309 245 V C 0.594 176.829 176.094 0.235 0.000 1.457 245 V CA 0.797 63.087 62.300 -0.016 0.000 1.069 245 V CB -0.336 31.467 31.823 -0.032 0.000 0.944 245 V HN 0.969 nan 8.190 nan 0.000 0.449 246 T N -1.954 112.794 114.554 0.323 0.000 3.058 246 T HA 0.461 4.810 4.350 -0.002 0.000 0.278 246 T C 0.195 175.039 174.700 0.240 0.000 0.974 246 T CA 0.036 62.312 62.100 0.293 0.000 0.893 246 T CB -0.090 68.902 68.868 0.206 0.000 1.138 246 T HN 0.353 nan 8.240 nan 0.000 0.529 247 L N 2.653 124.045 121.223 0.281 0.000 2.408 247 L HA 0.448 4.787 4.340 -0.002 0.000 0.257 247 L C -1.986 174.787 176.870 -0.161 0.000 1.053 247 L CA -2.298 52.593 54.840 0.084 0.000 0.922 247 L CB 1.784 43.920 42.059 0.128 0.000 1.261 247 L HN -0.115 nan 8.230 nan 0.000 0.458 248 P HA -0.110 nan 4.420 nan 0.000 0.229 248 P C 0.518 177.520 177.300 -0.496 0.000 1.160 248 P CA 0.881 63.258 63.100 -1.205 0.000 0.777 248 P CB 0.256 31.409 31.700 -0.911 0.000 0.814 249 D N -0.262 119.977 120.400 -0.267 0.000 2.347 249 D HA -0.038 4.601 4.640 -0.002 0.000 0.213 249 D C 0.717 176.945 176.300 -0.121 0.000 0.985 249 D CA 0.515 54.421 54.000 -0.156 0.000 0.879 249 D CB -0.679 40.053 40.800 -0.113 0.000 0.919 249 D HN 0.216 nan 8.370 nan 0.000 0.526 250 T N -1.171 113.318 114.554 -0.108 0.000 2.922 250 T HA 0.266 4.615 4.350 -0.002 0.000 0.285 250 T C -1.567 173.104 174.700 -0.048 0.000 1.005 250 T CA -1.493 60.550 62.100 -0.096 0.000 1.061 250 T CB 2.310 71.109 68.868 -0.115 0.000 1.007 250 T HN -0.259 nan 8.240 nan 0.000 0.502 251 P HA -0.001 nan 4.420 nan 0.000 0.226 251 P C 1.058 178.345 177.300 -0.022 0.000 1.153 251 P CA 0.809 63.882 63.100 -0.044 0.000 0.777 251 P CB -0.210 31.448 31.700 -0.069 0.000 0.794 252 T N -5.402 109.128 114.554 -0.039 0.000 3.145 252 T HA 0.073 4.422 4.350 -0.002 0.000 0.255 252 T C 0.362 175.070 174.700 0.013 0.000 1.039 252 T CA -0.675 61.401 62.100 -0.039 0.000 0.928 252 T CB -1.099 67.705 68.868 -0.108 0.000 1.029 252 T HN -0.046 nan 8.240 nan 0.000 0.554 253 Y N 2.436 122.696 120.300 -0.067 0.000 2.610 253 Y HA 0.418 4.967 4.550 -0.002 0.000 0.332 253 Y C 0.096 175.983 175.900 -0.021 0.000 1.201 253 Y CA -0.227 57.852 58.100 -0.036 0.000 1.465 253 Y CB 0.512 38.954 38.460 -0.030 0.000 1.283 253 Y HN 0.188 nan 8.280 nan 0.000 0.563 254 S N 4.419 119.717 115.700 -0.671 0.000 2.680 254 S HA 0.413 4.882 4.470 -0.002 0.000 0.262 254 S C 0.382 174.639 174.600 -0.571 0.000 1.138 254 S CA -0.193 57.700 58.200 -0.513 0.000 1.072 254 S CB 0.466 63.537 63.200 -0.214 0.000 1.097 254 S HN 1.012 nan 8.310 nan 0.000 0.468 255 K N 2.430 122.472 120.400 -0.597 0.000 2.147 255 K HA 0.158 4.477 4.320 -0.002 0.000 0.205 255 K C 2.114 178.613 176.600 -0.169 0.000 1.049 255 K CA 1.847 57.938 56.287 -0.327 0.000 0.936 255 K CB -1.076 31.333 32.500 -0.151 0.000 0.722 255 K HN 1.066 nan 8.250 nan 0.000 0.446 256 A N 0.757 123.492 122.820 -0.141 0.000 2.121 256 A HA 0.362 4.681 4.320 -0.002 0.000 0.218 256 A C 2.694 180.230 177.584 -0.081 0.000 1.154 256 A CA 1.473 53.457 52.037 -0.088 0.000 0.679 256 A CB -0.628 18.331 19.000 -0.067 0.000 0.795 256 A HN 0.839 nan 8.150 nan 0.000 0.458 257 A N -0.262 122.501 122.820 -0.096 0.000 1.978 257 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 257 A C 2.410 179.955 177.584 -0.065 0.000 1.170 257 A CA 2.051 54.048 52.037 -0.068 0.000 0.636 257 A CB -0.782 18.184 19.000 -0.057 0.000 0.810 257 A HN 0.445 nan 8.150 nan 0.000 0.448 258 S N 0.210 115.870 115.700 -0.067 0.000 2.368 258 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 258 S C 1.486 176.038 174.600 -0.080 0.000 1.030 258 S CA 1.407 59.567 58.200 -0.066 0.000 0.999 258 S CB -0.403 62.771 63.200 -0.044 0.000 0.844 258 S HN 0.633 nan 8.310 nan 0.000 0.459 259 D N 1.508 121.869 120.400 -0.065 0.000 2.310 259 D HA 0.058 4.697 4.640 -0.002 0.000 0.212 259 D C 1.724 177.984 176.300 -0.066 0.000 0.965 259 D CA 0.783 54.748 54.000 -0.059 0.000 0.879 259 D CB -0.208 40.566 40.800 -0.045 0.000 0.921 259 D HN 0.426 nan 8.370 nan 0.000 0.510 260 A N 0.433 123.210 122.820 -0.071 0.000 2.169 260 A HA 0.030 4.349 4.320 -0.002 0.000 0.212 260 A C 0.993 178.521 177.584 -0.094 0.000 1.153 260 A CA -0.042 51.956 52.037 -0.065 0.000 0.756 260 A CB 0.022 18.994 19.000 -0.047 0.000 0.813 260 A HN 0.023 nan 8.150 nan 0.000 0.471 261 I N 2.302 122.779 120.570 -0.156 0.000 2.496 261 I HA 0.160 4.329 4.170 -0.002 0.000 0.285 261 I C -1.855 174.137 176.117 -0.210 0.000 1.080 261 I CA -2.486 58.646 61.300 -0.279 0.000 1.404 261 I CB 0.041 37.731 38.000 -0.517 0.000 1.403 261 I HN 0.159 nan 8.210 nan 0.000 0.539 262 P HA 0.223 nan 4.420 nan 0.000 0.272 262 P C -2.603 174.643 177.300 -0.090 0.000 1.230 262 P CA -1.000 62.047 63.100 -0.088 0.000 0.788 262 P CB -0.272 31.408 31.700 -0.033 0.000 0.949 263 P HA 0.113 nan 4.420 nan 0.000 0.274 263 P C -0.345 176.952 177.300 -0.005 0.000 1.246 263 P CA -0.224 62.858 63.100 -0.030 0.000 0.795 263 P CB 0.378 32.068 31.700 -0.016 0.000 1.006 264 A N 1.788 124.612 122.820 0.007 0.000 2.520 264 A HA 0.335 4.654 4.320 -0.002 0.000 0.235 264 A C 0.687 178.291 177.584 0.033 0.000 1.065 264 A CA 0.404 52.459 52.037 0.029 0.000 0.764 264 A CB -0.630 18.389 19.000 0.032 0.000 1.002 264 A HN 0.567 nan 8.150 nan 0.000 0.502 265 S N 1.873 117.602 115.700 0.047 0.000 2.539 265 S HA 0.265 4.734 4.470 -0.002 0.000 0.185 265 S C -0.441 174.197 174.600 0.063 0.000 1.181 265 S CA -0.406 57.824 58.200 0.049 0.000 1.216 265 S CB -0.526 62.703 63.200 0.048 0.000 1.476 265 S HN 0.704 nan 8.310 nan 0.000 0.395 266 L N 2.544 123.805 121.223 0.062 0.000 2.562 266 L HA 0.287 4.626 4.340 -0.002 0.000 0.271 266 L C -0.051 176.859 176.870 0.067 0.000 1.167 266 L CA 0.524 55.410 54.840 0.076 0.000 0.917 266 L CB 0.298 42.395 42.059 0.064 0.000 1.187 266 L HN 0.428 nan 8.230 nan 0.000 0.482 267 K N 3.696 124.144 120.400 0.080 0.000 2.295 267 K HA 0.638 4.957 4.320 -0.002 0.000 0.239 267 K C -0.481 176.154 176.600 0.057 0.000 0.991 267 K CA -0.937 55.387 56.287 0.062 0.000 0.845 267 K CB 1.750 34.287 32.500 0.062 0.000 1.197 267 K HN 0.626 nan 8.250 nan 0.000 0.441 268 A N 1.555 124.400 122.820 0.041 0.000 2.445 268 A HA 0.079 4.398 4.320 -0.002 0.000 0.242 268 A C -0.518 177.081 177.584 0.025 0.000 1.075 268 A CA -0.197 51.859 52.037 0.031 0.000 0.777 268 A CB -0.091 18.923 19.000 0.024 0.000 1.013 268 A HN 0.662 nan 8.150 nan 0.000 0.493 269 D N 0.710 121.118 120.400 0.013 0.000 2.548 269 D HA 0.323 4.962 4.640 -0.002 0.000 0.231 269 D C 0.637 176.940 176.300 0.005 0.000 1.142 269 D CA 1.542 55.538 54.000 -0.007 0.000 0.866 269 D CB 0.456 41.252 40.800 -0.008 0.000 1.190 269 D HN 0.754 nan 8.370 nan 0.000 0.469 270 A N 3.147 125.969 122.820 0.003 0.000 2.286 270 A HA 0.572 4.891 4.320 -0.002 0.000 0.286 270 A C -2.235 175.364 177.584 0.026 0.000 1.097 270 A CA -1.177 50.872 52.037 0.021 0.000 0.821 270 A CB 0.243 19.261 19.000 0.030 0.000 1.076 270 A HN 0.354 nan 8.150 nan 0.000 0.490 271 P HA 0.400 nan 4.420 nan 0.000 0.274 271 P C -0.918 176.390 177.300 0.014 0.000 1.231 271 P CA 0.034 63.142 63.100 0.013 0.000 0.790 271 P CB 0.497 32.200 31.700 0.005 0.000 0.951 272 I N 0.937 121.493 120.570 -0.024 0.000 2.404 272 I HA 0.230 4.400 4.170 -0.002 0.000 0.293 272 I C 0.437 176.468 176.117 -0.143 0.000 0.992 272 I CA -0.819 60.414 61.300 -0.111 0.000 1.149 272 I CB 1.391 39.280 38.000 -0.184 0.000 1.315 272 I HN 0.303 nan 8.210 nan 0.000 0.446 273 D N 4.851 125.147 120.400 -0.173 0.000 2.525 273 D HA -0.056 4.584 4.640 -0.002 0.000 0.235 273 D C 1.091 177.313 176.300 -0.130 0.000 1.137 273 D CA 0.552 54.478 54.000 -0.123 0.000 0.868 273 D CB 0.910 41.648 40.800 -0.104 0.000 1.180 273 D HN 0.403 nan 8.370 nan 0.000 0.465 274 K N 1.295 121.648 120.400 -0.078 0.000 2.281 274 K HA -0.157 4.162 4.320 -0.002 0.000 0.203 274 K C 1.946 178.510 176.600 -0.060 0.000 1.046 274 K CA 1.143 57.390 56.287 -0.066 0.000 0.938 274 K CB -0.070 32.403 32.500 -0.045 0.000 0.737 274 K HN 0.540 nan 8.250 nan 0.000 0.458 275 S N 0.972 116.639 115.700 -0.055 0.000 2.419 275 S HA -0.100 4.369 4.470 -0.002 0.000 0.233 275 S C 1.773 176.367 174.600 -0.011 0.000 1.016 275 S CA 0.712 58.898 58.200 -0.023 0.000 0.974 275 S CB -0.277 62.923 63.200 0.000 0.000 0.786 275 S HN 0.119 nan 8.310 nan 0.000 0.492 276 I N 2.846 123.370 120.570 -0.077 0.000 2.756 276 I HA -0.079 4.090 4.170 -0.002 0.000 0.262 276 I C 1.459 177.577 176.117 0.002 0.000 1.225 276 I CA 0.793 62.055 61.300 -0.063 0.000 1.472 276 I CB -1.497 36.342 38.000 -0.268 0.000 1.094 276 I HN 0.215 nan 8.210 nan 0.000 0.454 277 D N 1.144 121.527 120.400 -0.029 0.000 2.144 277 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 277 D C 1.351 177.633 176.300 -0.030 0.000 0.984 277 D CA 0.692 54.664 54.000 -0.047 0.000 0.834 277 D CB -0.180 40.582 40.800 -0.064 0.000 0.955 277 D HN 0.272 nan 8.370 nan 0.000 0.465 278 K N 0.443 120.845 120.400 0.003 0.000 2.530 278 K HA -0.122 4.197 4.320 -0.002 0.000 0.280 278 K C -0.628 176.034 176.600 0.103 0.000 1.004 278 K CA 0.021 56.300 56.287 -0.014 0.000 1.071 278 K CB 0.312 32.718 32.500 -0.158 0.000 0.876 278 K HN -0.026 nan 8.250 nan 0.000 0.487 279 W N 6.323 127.580 121.300 -0.071 0.000 2.314 279 W HA 0.283 4.942 4.660 -0.001 0.000 0.310 279 W C -1.145 175.329 176.519 -0.074 0.000 1.075 279 W CA -1.261 56.082 57.345 -0.003 0.000 1.253 279 W CB 0.143 29.625 29.460 0.036 0.000 1.238 279 W HN 0.419 nan 8.180 nan 0.000 0.440 280 F N 5.182 125.256 119.950 0.207 0.000 2.404 280 F HA 0.274 4.801 4.527 -0.001 0.000 0.345 280 F C -0.016 175.693 175.800 -0.152 0.000 1.110 280 F CA -0.339 57.718 58.000 0.095 0.000 1.130 280 F CB 0.522 39.560 39.000 0.063 0.000 1.129 280 F HN 0.007 nan 8.300 nan 0.000 0.500 281 F N 5.171 125.149 119.950 0.046 0.000 2.344 281 F HA 0.376 4.902 4.527 -0.001 0.000 0.344 281 F C 0.435 176.243 175.800 0.012 0.000 1.140 281 F CA -0.847 57.115 58.000 -0.063 0.000 1.256 281 F CB -0.156 38.708 39.000 -0.227 0.000 1.573 281 F HN 0.211 nan 8.300 nan 0.000 0.547 282 I N 0.000 120.639 120.570 0.115 0.000 2.984 282 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 282 I CA 0.000 61.351 61.300 0.085 0.000 1.566 282 I CB 0.000 38.032 38.000 0.054 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494