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 2zsk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIGIIGGT TPESTLYYYK KYIEISREKF EKYFYPELII YSINFKEFFQ DATA SEQUENCE NPEGWEGRKK ILINAAKALE RAGAELIAFA ANTPHLVFDD VQREVNVPMV DATA SEQUENCE SIIDAVAEEI LKRGVRKVLL LGTKTTMTAD FYIKTLEEKG LEVVVPNDEE DATA SEQUENCE KEELNRIIFE ELAFGNLKNK EWIVRLIEKY RESEGIEGVI LGCTELPLAI DATA SEQUENCE KQGDVSVEVF DSAEIHMRKL IELASE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 K N 2.470 122.905 120.400 0.058 0.000 2.382 2 K HA 0.531 4.852 4.320 0.001 0.000 0.286 2 K C 0.007 176.637 176.600 0.050 0.000 1.062 2 K CA 0.459 56.776 56.287 0.051 0.000 1.000 2 K CB -1.504 31.030 32.500 0.057 0.000 0.954 2 K HN 0.830 nan 8.250 nan 0.000 0.470 3 K N 1.703 122.125 120.400 0.036 0.000 2.451 3 K HA 0.208 4.529 4.320 0.001 0.000 0.280 3 K C -0.101 176.520 176.600 0.034 0.000 1.020 3 K CA 0.085 56.390 56.287 0.031 0.000 1.008 3 K CB 0.409 32.921 32.500 0.019 0.000 0.917 3 K HN 0.615 nan 8.250 nan 0.000 0.478 4 I N 1.840 122.432 120.570 0.037 0.000 2.365 4 I HA 0.186 4.357 4.170 0.001 0.000 0.291 4 I C 0.734 176.856 176.117 0.010 0.000 1.004 4 I CA -0.227 61.094 61.300 0.034 0.000 1.311 4 I CB 1.505 39.536 38.000 0.053 0.000 1.401 4 I HN 0.633 nan 8.210 nan 0.000 0.491 5 G N 7.036 115.841 108.800 0.008 0.000 2.470 5 G HA2 0.745 4.706 3.960 0.001 0.000 0.320 5 G HA3 0.745 4.706 3.960 0.001 0.000 0.320 5 G C -0.930 173.969 174.900 -0.002 0.000 1.245 5 G CA -0.376 44.726 45.100 0.004 0.000 0.935 5 G HN 0.483 nan 8.290 nan 0.000 0.476 6 I N 2.564 123.138 120.570 0.006 0.000 2.447 6 I HA 0.298 4.469 4.170 0.001 0.000 0.287 6 I C -0.373 175.768 176.117 0.040 0.000 1.023 6 I CA -0.677 60.623 61.300 0.001 0.000 1.083 6 I CB 2.227 40.215 38.000 -0.021 0.000 1.245 6 I HN 0.270 nan 8.210 nan 0.000 0.434 7 I N 6.124 126.736 120.570 0.070 0.000 2.322 7 I HA 0.340 4.511 4.170 0.001 0.000 0.292 7 I C 0.839 176.998 176.117 0.070 0.000 1.060 7 I CA 0.201 61.578 61.300 0.128 0.000 1.309 7 I CB 0.734 38.884 38.000 0.249 0.000 1.415 7 I HN 0.654 nan 8.210 nan 0.000 0.492 8 G N 2.910 111.735 108.800 0.042 0.000 3.217 8 G HA2 0.578 4.539 3.960 0.001 0.000 0.213 8 G HA3 0.578 4.539 3.960 0.001 0.000 0.213 8 G C 0.656 175.520 174.900 -0.060 0.000 1.294 8 G CA -0.223 44.850 45.100 -0.044 0.000 0.987 8 G HN 0.800 nan 8.290 nan 0.000 0.584 9 G N -1.640 107.101 108.800 -0.098 0.000 2.205 9 G HA2 -0.273 3.687 3.960 0.001 0.000 0.261 9 G HA3 -0.273 3.687 3.960 0.001 0.000 0.261 9 G C 0.831 175.616 174.900 -0.192 0.000 0.980 9 G CA 1.035 46.073 45.100 -0.104 0.000 0.632 9 G HN 1.252 nan 8.290 nan 0.000 0.533 10 T N 2.245 116.646 114.554 -0.255 0.000 4.029 10 T HA 0.455 4.806 4.350 0.001 0.000 0.226 10 T C 0.551 174.978 174.700 -0.455 0.000 0.838 10 T CA 1.364 63.268 62.100 -0.327 0.000 0.907 10 T CB -0.498 68.191 68.868 -0.300 0.000 1.296 10 T HN 1.130 nan 8.240 nan 0.000 0.711 11 T N 1.671 115.784 114.554 -0.735 0.000 1.903 11 T HA -0.057 4.294 4.350 0.001 0.000 0.615 11 T C -2.260 172.228 174.700 -0.354 0.000 0.914 11 T CA -0.937 60.713 62.100 -0.750 0.000 3.257 11 T CB -0.183 68.316 68.868 -0.616 0.000 1.946 11 T HN 0.127 nan 8.240 nan 0.000 0.490 12 P HA -0.089 nan 4.420 nan 0.000 0.217 12 P C 1.624 178.871 177.300 -0.088 0.000 1.148 12 P CA 0.905 63.919 63.100 -0.143 0.000 0.828 12 P CB 0.234 31.865 31.700 -0.115 0.000 0.783 13 E N -0.686 119.446 120.200 -0.113 0.000 2.070 13 E HA -0.208 4.142 4.350 0.001 0.000 0.197 13 E C 2.111 178.728 176.600 0.028 0.000 1.004 13 E CA 1.556 57.928 56.400 -0.046 0.000 0.805 13 E CB -0.719 28.927 29.700 -0.090 0.000 0.744 13 E HN 0.184 nan 8.360 nan 0.000 0.451 14 S N -0.346 115.351 115.700 -0.006 0.000 2.402 14 S HA -0.109 4.361 4.470 0.001 0.000 0.229 14 S C 2.009 176.746 174.600 0.229 0.000 1.021 14 S CA 1.606 59.872 58.200 0.110 0.000 0.974 14 S CB -0.109 63.116 63.200 0.041 0.000 0.800 14 S HN 0.189 nan 8.310 nan 0.000 0.484 15 T N 2.266 116.870 114.554 0.084 0.000 2.904 15 T HA 0.029 4.379 4.350 0.001 0.000 0.267 15 T C 1.623 176.440 174.700 0.195 0.000 1.059 15 T CA 1.154 63.306 62.100 0.087 0.000 1.137 15 T CB -0.341 68.512 68.868 -0.024 0.000 0.879 15 T HN 0.330 nan 8.240 nan 0.000 0.467 16 L N 0.175 121.495 121.223 0.160 0.000 2.083 16 L HA -0.013 4.328 4.340 0.001 0.000 0.209 16 L C 2.075 179.105 176.870 0.268 0.000 1.083 16 L CA 1.618 56.564 54.840 0.176 0.000 0.752 16 L CB -0.613 41.515 42.059 0.116 0.000 0.899 16 L HN 0.248 nan 8.230 nan 0.000 0.433 17 Y N -1.424 118.985 120.300 0.182 0.000 2.163 17 Y HA -0.291 4.260 4.550 0.001 0.000 0.288 17 Y C 2.305 178.327 175.900 0.203 0.000 1.136 17 Y CA 1.936 60.135 58.100 0.165 0.000 1.147 17 Y CB -0.474 38.068 38.460 0.137 0.000 0.987 17 Y HN 0.214 nan 8.280 nan 0.000 0.509 18 Y N -1.497 118.956 120.300 0.256 0.000 2.128 18 Y HA -0.351 4.200 4.550 0.001 0.000 0.284 18 Y C 2.440 178.435 175.900 0.158 0.000 1.154 18 Y CA 2.366 60.580 58.100 0.191 0.000 1.149 18 Y CB -1.176 37.397 38.460 0.188 0.000 0.976 18 Y HN 0.282 nan 8.280 nan 0.000 0.505 19 Y N 0.685 121.117 120.300 0.220 0.000 2.352 19 Y HA -0.202 4.349 4.550 0.001 0.000 0.292 19 Y C 2.457 178.462 175.900 0.174 0.000 1.136 19 Y CA 1.624 59.818 58.100 0.157 0.000 1.227 19 Y CB -0.133 38.367 38.460 0.067 0.000 0.991 19 Y HN 0.040 nan 8.280 nan 0.000 0.545 20 K N -0.004 120.482 120.400 0.143 0.000 2.031 20 K HA -0.142 4.179 4.320 0.001 0.000 0.205 20 K C 2.026 178.569 176.600 -0.095 0.000 1.049 20 K CA 1.079 57.368 56.287 0.003 0.000 0.939 20 K CB 0.055 32.513 32.500 -0.071 0.000 0.717 20 K HN 0.026 nan 8.250 nan 0.000 0.438 21 K N 0.324 120.624 120.400 -0.167 0.000 2.057 21 K HA -0.191 4.129 4.320 0.001 0.000 0.207 21 K C 2.042 178.626 176.600 -0.027 0.000 1.049 21 K CA 1.334 57.530 56.287 -0.153 0.000 0.931 21 K CB -0.731 31.646 32.500 -0.206 0.000 0.714 21 K HN 0.305 nan 8.250 nan 0.000 0.440 22 Y N 1.905 122.141 120.300 -0.106 0.000 2.069 22 Y HA -0.280 4.270 4.550 0.001 0.000 0.278 22 Y C 2.038 177.913 175.900 -0.042 0.000 1.175 22 Y CA 1.721 59.774 58.100 -0.078 0.000 1.134 22 Y CB -0.530 37.824 38.460 -0.177 0.000 0.965 22 Y HN -0.041 nan 8.280 nan 0.000 0.498 23 I N 0.224 120.686 120.570 -0.181 0.000 2.142 23 I HA -0.306 3.864 4.170 0.001 0.000 0.240 23 I C 2.477 178.576 176.117 -0.030 0.000 1.078 23 I CA 1.891 63.131 61.300 -0.100 0.000 1.343 23 I CB -0.582 37.390 38.000 -0.046 0.000 1.046 23 I HN 0.315 nan 8.210 nan 0.000 0.405 24 E N 0.968 121.137 120.200 -0.050 0.000 2.049 24 E HA -0.248 4.102 4.350 0.001 0.000 0.198 24 E C 2.269 178.829 176.600 -0.068 0.000 1.007 24 E CA 1.699 58.067 56.400 -0.052 0.000 0.809 24 E CB -0.147 29.510 29.700 -0.071 0.000 0.749 24 E HN 0.449 nan 8.360 nan 0.000 0.450 25 I N 0.647 121.175 120.570 -0.070 0.000 2.179 25 I HA -0.285 3.886 4.170 0.001 0.000 0.242 25 I C 2.485 178.557 176.117 -0.075 0.000 1.088 25 I CA 0.876 62.136 61.300 -0.067 0.000 1.357 25 I CB -0.283 37.703 38.000 -0.023 0.000 1.051 25 I HN 0.013 nan 8.210 nan 0.000 0.409 26 S N 0.418 116.084 115.700 -0.056 0.000 2.383 26 S HA -0.194 4.276 4.470 0.001 0.000 0.229 26 S C 2.036 176.613 174.600 -0.037 0.000 1.030 26 S CA 1.367 59.603 58.200 0.062 0.000 1.002 26 S CB -0.322 62.742 63.200 -0.226 0.000 0.829 26 S HN 0.382 nan 8.310 nan 0.000 0.467 27 R N 0.773 121.187 120.500 -0.142 0.000 2.148 27 R HA -0.010 4.331 4.340 0.001 0.000 0.227 27 R C 2.677 178.901 176.300 -0.128 0.000 1.103 27 R CA 1.341 57.356 56.100 -0.141 0.000 0.983 27 R CB -0.345 29.907 30.300 -0.081 0.000 0.874 27 R HN 0.613 nan 8.270 nan 0.000 0.451 28 E N 1.224 121.341 120.200 -0.138 0.000 2.086 28 E HA -0.094 4.257 4.350 0.001 0.000 0.190 28 E C 2.053 178.510 176.600 -0.238 0.000 0.975 28 E CA 1.434 57.740 56.400 -0.157 0.000 0.813 28 E CB -0.434 29.186 29.700 -0.133 0.000 0.768 28 E HN 0.500 nan 8.360 nan 0.000 0.457 29 K N -0.295 119.879 120.400 -0.377 0.000 2.166 29 K HA 0.397 4.718 4.320 0.001 0.000 0.201 29 K C 0.914 177.037 176.600 -0.795 0.000 1.052 29 K CA 0.923 56.805 56.287 -0.675 0.000 0.969 29 K CB -0.131 31.748 32.500 -1.034 0.000 0.761 29 K HN 0.407 nan 8.250 nan 0.000 0.459 30 F N 0.998 120.837 119.950 -0.184 0.000 2.585 30 F HA 0.460 4.988 4.527 0.001 0.000 0.350 30 F C 0.611 176.278 175.800 -0.222 0.000 1.074 30 F CA -1.582 56.262 58.000 -0.259 0.000 1.032 30 F CB 0.965 39.764 39.000 -0.335 0.000 1.330 30 F HN 0.151 nan 8.300 nan 0.000 0.495 31 E N -0.139 120.051 120.200 -0.017 0.000 2.410 31 E HA 0.416 4.767 4.350 0.001 0.000 0.255 31 E C -0.134 176.432 176.600 -0.056 0.000 1.194 31 E CA -0.739 55.628 56.400 -0.055 0.000 0.955 31 E CB -0.048 29.621 29.700 -0.051 0.000 0.988 31 E HN 0.601 nan 8.360 nan 0.000 0.461 32 K N 0.928 121.229 120.400 -0.165 0.000 2.469 32 K HA 0.031 4.352 4.320 0.001 0.000 0.274 32 K C 0.058 176.531 176.600 -0.212 0.000 0.983 32 K CA 0.841 56.918 56.287 -0.350 0.000 0.974 32 K CB -1.181 30.916 32.500 -0.673 0.000 0.913 32 K HN 0.813 nan 8.250 nan 0.000 0.493 33 Y N -2.741 117.602 120.300 0.072 0.000 4.782 33 Y HA -0.279 4.271 4.550 0.001 0.000 0.273 33 Y C 0.521 176.516 175.900 0.158 0.000 0.984 33 Y CA 0.474 58.688 58.100 0.189 0.000 1.897 33 Y CB -2.012 36.532 38.460 0.141 0.000 1.230 33 Y HN 0.724 nan 8.280 nan 0.000 0.470 34 F N 2.075 121.983 119.950 -0.071 0.000 2.438 34 F HA 0.476 5.003 4.527 0.001 0.000 0.356 34 F C -0.365 175.121 175.800 -0.522 0.000 1.099 34 F CA -0.361 57.536 58.000 -0.171 0.000 1.185 34 F CB 0.284 39.184 39.000 -0.168 0.000 1.115 34 F HN -0.059 nan 8.300 nan 0.000 0.526 35 Y N 6.150 126.045 120.300 -0.675 0.000 2.330 35 Y HA 0.282 4.833 4.550 0.001 0.000 0.324 35 Y C -2.206 173.355 175.900 -0.565 0.000 1.093 35 Y CA -2.527 55.280 58.100 -0.487 0.000 1.103 35 Y CB 0.869 39.173 38.460 -0.260 0.000 1.183 35 Y HN 0.463 nan 8.280 nan 0.000 0.433 36 P HA -0.003 nan 4.420 nan 0.000 0.264 36 P C -0.354 176.998 177.300 0.087 0.000 1.193 36 P CA 0.081 63.096 63.100 -0.141 0.000 0.763 36 P CB 1.042 32.741 31.700 -0.001 0.000 0.810 37 E N 1.828 122.029 120.200 0.002 0.000 2.608 37 E HA 0.026 4.377 4.350 0.001 0.000 0.259 37 E C -0.201 176.426 176.600 0.046 0.000 0.951 37 E CA 0.485 56.903 56.400 0.030 0.000 0.945 37 E CB 0.268 29.967 29.700 -0.002 0.000 0.916 37 E HN 0.423 nan 8.360 nan 0.000 0.477 38 L N 4.835 126.058 121.223 0.000 0.000 2.464 38 L HA 0.463 4.803 4.340 0.001 0.000 0.266 38 L C -1.228 175.606 176.870 -0.060 0.000 0.965 38 L CA -0.638 54.153 54.840 -0.083 0.000 0.833 38 L CB 1.256 43.094 42.059 -0.368 0.000 1.296 38 L HN 0.474 nan 8.230 nan 0.000 0.405 39 I N 5.408 125.955 120.570 -0.038 0.000 2.404 39 I HA 0.442 4.612 4.170 0.001 0.000 0.293 39 I C -0.543 175.563 176.117 -0.018 0.000 0.992 39 I CA -0.457 60.830 61.300 -0.022 0.000 1.149 39 I CB 1.962 39.965 38.000 0.004 0.000 1.315 39 I HN 0.419 nan 8.210 nan 0.000 0.446 40 I N 6.181 126.730 120.570 -0.034 0.000 2.418 40 I HA 0.251 4.422 4.170 0.001 0.000 0.287 40 I C -1.134 174.973 176.117 -0.015 0.000 1.008 40 I CA -0.718 60.565 61.300 -0.027 0.000 1.104 40 I CB 1.574 39.525 38.000 -0.082 0.000 1.264 40 I HN 0.504 nan 8.210 nan 0.000 0.438 41 Y N 5.603 125.874 120.300 -0.048 0.000 2.385 41 Y HA 0.336 4.887 4.550 0.002 0.000 0.341 41 Y C 0.270 176.142 175.900 -0.046 0.000 0.965 41 Y CA -0.072 58.005 58.100 -0.038 0.000 1.180 41 Y CB 1.329 39.778 38.460 -0.018 0.000 1.139 41 Y HN 0.499 nan 8.280 nan 0.000 0.502 42 S N 8.019 123.630 115.700 -0.148 0.000 2.423 42 S HA 0.371 4.842 4.470 0.001 0.000 0.317 42 S C -0.155 174.446 174.600 0.002 0.000 1.065 42 S CA -0.849 57.321 58.200 -0.051 0.000 1.111 42 S CB -0.629 62.503 63.200 -0.113 0.000 0.968 42 S HN 0.704 nan 8.310 nan 0.000 0.474 43 I N 2.669 123.335 120.570 0.160 0.000 2.945 43 I HA 0.448 4.619 4.170 0.001 0.000 0.292 43 I C 0.472 176.665 176.117 0.127 0.000 1.093 43 I CA -0.704 60.720 61.300 0.206 0.000 1.336 43 I CB 0.533 38.638 38.000 0.175 0.000 1.435 43 I HN 0.365 nan 8.210 nan 0.000 0.593 44 N N 3.440 122.226 118.700 0.144 0.000 2.402 44 N HA -0.013 4.728 4.740 0.001 0.000 0.259 44 N C 0.348 175.981 175.510 0.205 0.000 1.167 44 N CA 0.014 53.146 53.050 0.136 0.000 0.949 44 N CB 0.011 38.559 38.487 0.103 0.000 1.212 44 N HN 0.749 nan 8.380 nan 0.000 0.493 45 F N 4.368 124.343 119.950 0.042 0.000 2.147 45 F HA -0.223 4.305 4.527 0.001 0.000 0.301 45 F C 2.091 177.994 175.800 0.171 0.000 1.084 45 F CA 1.638 59.685 58.000 0.078 0.000 1.268 45 F CB 0.055 39.053 39.000 -0.004 0.000 1.009 45 F HN 0.539 nan 8.300 nan 0.000 0.486 46 K N 0.290 120.720 120.400 0.050 0.000 2.097 46 K HA -0.211 4.110 4.320 0.001 0.000 0.206 46 K C 1.960 178.537 176.600 -0.037 0.000 1.049 46 K CA 1.898 58.159 56.287 -0.043 0.000 0.933 46 K CB -0.247 32.264 32.500 0.018 0.000 0.717 46 K HN 0.385 nan 8.250 nan 0.000 0.442 47 E N -0.709 119.507 120.200 0.027 0.000 2.204 47 E HA -0.155 4.195 4.350 0.001 0.000 0.194 47 E C 1.574 178.182 176.600 0.014 0.000 0.989 47 E CA 0.793 57.203 56.400 0.017 0.000 0.824 47 E CB -0.028 29.705 29.700 0.054 0.000 0.756 47 E HN 0.290 nan 8.360 nan 0.000 0.477 48 F N 0.054 119.938 119.950 -0.111 0.000 2.104 48 F HA -0.056 4.471 4.527 0.001 0.000 0.288 48 F C 1.915 177.561 175.800 -0.257 0.000 1.107 48 F CA 0.761 58.678 58.000 -0.138 0.000 1.208 48 F CB -0.347 38.648 39.000 -0.008 0.000 1.033 48 F HN -0.082 nan 8.300 nan 0.000 0.478 49 F N 1.583 121.303 119.950 -0.383 0.000 2.091 49 F HA -0.184 4.344 4.527 0.002 0.000 0.299 49 F C 1.334 176.851 175.800 -0.471 0.000 1.103 49 F CA 1.775 59.416 58.000 -0.599 0.000 1.228 49 F CB -0.576 37.735 39.000 -1.148 0.000 0.984 49 F HN 0.126 nan 8.300 nan 0.000 0.477 50 Q N 0.797 120.391 119.800 -0.343 0.000 2.819 50 Q HA 0.118 4.459 4.340 0.001 0.000 0.392 50 Q C -0.643 175.190 176.000 -0.279 0.000 1.088 50 Q CA -0.348 55.250 55.803 -0.340 0.000 1.062 50 Q CB -0.281 28.347 28.738 -0.185 0.000 1.369 50 Q HN 0.197 nan 8.270 nan 0.000 0.434 51 N N 2.499 120.983 118.700 -0.359 0.000 2.458 51 N HA 0.102 4.842 4.740 0.001 0.000 0.270 51 N C -1.478 173.881 175.510 -0.252 0.000 1.102 51 N CA -1.447 51.431 53.050 -0.287 0.000 0.967 51 N CB 1.289 39.560 38.487 -0.360 0.000 1.078 51 N HN 0.187 nan 8.380 nan 0.000 0.471 52 P HA -0.046 nan 4.420 nan 0.000 0.226 52 P C -0.117 177.102 177.300 -0.136 0.000 1.153 52 P CA 1.118 64.132 63.100 -0.144 0.000 0.777 52 P CB 0.405 32.044 31.700 -0.102 0.000 0.794 53 E N -0.129 119.984 120.200 -0.145 0.000 2.465 53 E HA 0.283 4.634 4.350 0.001 0.000 0.195 53 E C 1.199 177.710 176.600 -0.149 0.000 1.028 53 E CA 0.026 56.355 56.400 -0.118 0.000 0.899 53 E CB -0.044 29.604 29.700 -0.087 0.000 1.032 53 E HN 0.164 nan 8.360 nan 0.000 0.468 54 G N 1.531 110.190 108.800 -0.235 0.000 2.582 54 G HA2 -0.353 3.608 3.960 0.001 0.000 0.288 54 G HA3 -0.353 3.608 3.960 0.001 0.000 0.288 54 G C 0.373 175.042 174.900 -0.385 0.000 1.247 54 G CA 0.334 45.241 45.100 -0.322 0.000 0.972 54 G HN 0.471 nan 8.290 nan 0.000 0.557 55 W N 0.380 121.567 121.300 -0.188 0.000 2.392 55 W HA 0.176 4.836 4.660 0.001 0.000 0.279 55 W C 2.613 179.050 176.519 -0.138 0.000 1.225 55 W CA 1.265 58.499 57.345 -0.186 0.000 1.233 55 W CB -0.054 29.318 29.460 -0.146 0.000 1.122 55 W HN 0.744 nan 8.180 nan 0.000 0.561 56 E N 0.165 120.414 120.200 0.081 0.000 2.085 56 E HA -0.157 4.194 4.350 0.001 0.000 0.194 56 E C 2.364 178.964 176.600 -0.001 0.000 0.994 56 E CA 2.111 58.536 56.400 0.041 0.000 0.801 56 E CB -0.878 28.827 29.700 0.009 0.000 0.743 56 E HN 0.132 nan 8.360 nan 0.000 0.453 57 G N 0.046 108.803 108.800 -0.070 0.000 2.394 57 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 57 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 57 G C 1.624 176.467 174.900 -0.095 0.000 1.165 57 G CA 0.614 45.659 45.100 -0.092 0.000 0.784 57 G HN 0.180 nan 8.290 nan 0.000 0.535 58 R N 0.507 120.880 120.500 -0.211 0.000 2.091 58 R HA -0.034 4.306 4.340 0.001 0.000 0.238 58 R C 2.600 178.968 176.300 0.113 0.000 1.136 58 R CA 1.369 57.336 56.100 -0.221 0.000 0.959 58 R CB -0.275 29.583 30.300 -0.736 0.000 0.856 58 R HN 0.284 nan 8.270 nan 0.000 0.437 59 K N 0.877 121.365 120.400 0.148 0.000 2.063 59 K HA -0.167 4.154 4.320 0.001 0.000 0.208 59 K C 2.046 178.709 176.600 0.106 0.000 1.048 59 K CA 1.431 57.813 56.287 0.159 0.000 0.928 59 K CB -0.063 32.514 32.500 0.127 0.000 0.713 59 K HN 0.182 nan 8.250 nan 0.000 0.442 60 K N 0.692 121.131 120.400 0.065 0.000 2.032 60 K HA -0.127 4.194 4.320 0.001 0.000 0.209 60 K C 2.149 178.777 176.600 0.046 0.000 1.048 60 K CA 1.369 57.681 56.287 0.040 0.000 0.927 60 K CB -0.218 32.293 32.500 0.018 0.000 0.712 60 K HN 0.135 nan 8.250 nan 0.000 0.441 61 I N 1.221 121.838 120.570 0.078 0.000 2.226 61 I HA -0.285 3.886 4.170 0.001 0.000 0.245 61 I C 2.239 178.398 176.117 0.070 0.000 1.100 61 I CA 1.200 62.555 61.300 0.092 0.000 1.374 61 I CB -0.262 37.857 38.000 0.198 0.000 1.057 61 I HN 0.111 nan 8.210 nan 0.000 0.413 62 L N 0.209 121.518 121.223 0.144 0.000 2.056 62 L HA -0.192 4.149 4.340 0.001 0.000 0.207 62 L C 2.507 179.435 176.870 0.097 0.000 1.078 62 L CA 1.405 56.336 54.840 0.151 0.000 0.749 62 L CB -0.433 41.769 42.059 0.237 0.000 0.901 62 L HN 0.200 nan 8.230 nan 0.000 0.433 63 I N 0.524 121.137 120.570 0.072 0.000 2.315 63 I HA -0.276 3.895 4.170 0.001 0.000 0.248 63 I C 2.932 179.025 176.117 -0.040 0.000 1.117 63 I CA 1.515 62.826 61.300 0.019 0.000 1.404 63 I CB -0.850 37.162 38.000 0.020 0.000 1.071 63 I HN 0.429 nan 8.210 nan 0.000 0.419 64 N N 1.021 119.685 118.700 -0.059 0.000 2.142 64 N HA -0.071 4.669 4.740 0.001 0.000 0.186 64 N C 2.079 177.439 175.510 -0.251 0.000 1.023 64 N CA 1.388 54.372 53.050 -0.111 0.000 0.852 64 N CB -0.676 37.761 38.487 -0.083 0.000 0.998 64 N HN 0.440 nan 8.380 nan 0.000 0.424 65 A N 0.241 122.839 122.820 -0.370 0.000 1.969 65 A HA 0.387 4.707 4.320 0.001 0.000 0.218 65 A C 2.719 180.088 177.584 -0.359 0.000 1.169 65 A CA 1.909 53.497 52.037 -0.749 0.000 0.635 65 A CB -0.705 17.911 19.000 -0.639 0.000 0.810 65 A HN 0.910 nan 8.150 nan 0.000 0.445 66 A N 0.111 122.832 122.820 -0.164 0.000 1.872 66 A HA -0.106 4.215 4.320 0.001 0.000 0.214 66 A C 2.075 179.608 177.584 -0.084 0.000 1.187 66 A CA 1.592 53.572 52.037 -0.094 0.000 0.614 66 A CB -0.412 18.547 19.000 -0.069 0.000 0.826 66 A HN 0.500 nan 8.150 nan 0.000 0.442 67 K N -0.072 120.278 120.400 -0.084 0.000 2.152 67 K HA -0.081 4.240 4.320 0.001 0.000 0.206 67 K C 2.226 178.801 176.600 -0.042 0.000 1.048 67 K CA 1.019 57.273 56.287 -0.055 0.000 0.933 67 K CB -0.314 32.158 32.500 -0.046 0.000 0.721 67 K HN 0.455 nan 8.250 nan 0.000 0.447 68 A N 1.640 124.417 122.820 -0.070 0.000 1.877 68 A HA -0.127 4.193 4.320 0.001 0.000 0.216 68 A C 2.138 179.752 177.584 0.050 0.000 1.186 68 A CA 1.179 53.221 52.037 0.009 0.000 0.620 68 A CB -0.636 18.386 19.000 0.037 0.000 0.822 68 A HN 0.144 nan 8.150 nan 0.000 0.443 69 L N -0.558 120.686 121.223 0.036 0.000 2.042 69 L HA -0.228 4.113 4.340 0.001 0.000 0.210 69 L C 2.613 179.495 176.870 0.019 0.000 1.076 69 L CA 1.696 56.565 54.840 0.047 0.000 0.749 69 L CB -0.759 41.319 42.059 0.032 0.000 0.893 69 L HN 0.490 nan 8.230 nan 0.000 0.432 70 E N 0.083 120.282 120.200 -0.001 0.000 2.085 70 E HA -0.219 4.132 4.350 0.001 0.000 0.194 70 E C 2.341 178.944 176.600 0.005 0.000 0.994 70 E CA 1.033 57.431 56.400 -0.003 0.000 0.801 70 E CB -0.100 29.592 29.700 -0.014 0.000 0.743 70 E HN 0.458 nan 8.360 nan 0.000 0.453 71 R N 0.367 120.873 120.500 0.010 0.000 2.120 71 R HA -0.054 4.286 4.340 0.001 0.000 0.234 71 R C 2.263 178.574 176.300 0.018 0.000 1.123 71 R CA 0.975 57.083 56.100 0.014 0.000 0.975 71 R CB -0.225 30.086 30.300 0.018 0.000 0.866 71 R HN 0.089 nan 8.270 nan 0.000 0.446 72 A N 0.074 122.910 122.820 0.026 0.000 2.119 72 A HA 0.087 4.407 4.320 0.001 0.000 0.217 72 A C 1.463 179.056 177.584 0.015 0.000 1.153 72 A CA 1.281 53.331 52.037 0.023 0.000 0.692 72 A CB -0.051 18.969 19.000 0.033 0.000 0.799 72 A HN 0.488 nan 8.150 nan 0.000 0.458 73 G N -2.724 106.084 108.800 0.013 0.000 2.148 73 G HA2 0.230 4.191 3.960 0.001 0.000 0.157 73 G HA3 0.230 4.191 3.960 0.001 0.000 0.157 73 G C 0.220 175.127 174.900 0.011 0.000 1.012 73 G CA 0.027 45.134 45.100 0.011 0.000 0.677 73 G HN 1.423 nan 8.290 nan 0.000 0.506 74 A N 0.029 122.856 122.820 0.011 0.000 2.409 74 A HA 0.700 5.021 4.320 0.001 0.000 0.262 74 A C 0.899 178.488 177.584 0.008 0.000 1.113 74 A CA 0.774 52.817 52.037 0.011 0.000 0.790 74 A CB 0.327 19.332 19.000 0.009 0.000 1.046 74 A HN 0.455 nan 8.150 nan 0.000 0.496 75 E N 0.816 121.025 120.200 0.014 0.000 2.473 75 E HA 0.201 4.552 4.350 0.001 0.000 0.204 75 E C -0.930 175.680 176.600 0.016 0.000 0.994 75 E CA 0.011 56.420 56.400 0.014 0.000 0.945 75 E CB 0.591 30.304 29.700 0.022 0.000 0.990 75 E HN 0.415 nan 8.360 nan 0.000 0.493 76 L N 1.564 122.798 121.223 0.018 0.000 2.476 76 L HA 0.464 4.805 4.340 0.001 0.000 0.269 76 L C -1.536 175.340 176.870 0.010 0.000 0.965 76 L CA -0.477 54.377 54.840 0.024 0.000 0.845 76 L CB 1.506 43.593 42.059 0.047 0.000 1.259 76 L HN -0.086 nan 8.230 nan 0.000 0.403 77 I N 3.562 124.124 120.570 -0.013 0.000 2.646 77 I HA 0.897 5.068 4.170 0.001 0.000 0.299 77 I C -0.331 175.747 176.117 -0.064 0.000 1.036 77 I CA -0.694 60.577 61.300 -0.048 0.000 1.074 77 I CB 2.108 40.052 38.000 -0.093 0.000 1.258 77 I HN 0.745 nan 8.210 nan 0.000 0.430 78 A N 4.856 127.632 122.820 -0.074 0.000 2.594 78 A HA 0.710 5.031 4.320 0.001 0.000 0.295 78 A C -1.370 176.206 177.584 -0.013 0.000 1.071 78 A CA -0.499 51.515 52.037 -0.038 0.000 0.685 78 A CB 1.028 20.057 19.000 0.048 0.000 1.285 78 A HN 0.540 nan 8.150 nan 0.000 0.405 79 F N 0.893 120.952 119.950 0.182 0.000 2.412 79 F HA 0.454 4.982 4.527 0.001 0.000 0.348 79 F C 1.271 177.082 175.800 0.020 0.000 1.102 79 F CA 0.018 58.059 58.000 0.068 0.000 1.196 79 F CB 1.575 40.571 39.000 -0.006 0.000 1.144 79 F HN 0.663 nan 8.300 nan 0.000 0.541 80 A N 3.623 126.416 122.820 -0.045 0.000 3.260 80 A HA 0.705 5.025 4.320 0.001 0.000 0.268 80 A C 0.070 177.487 177.584 -0.279 0.000 1.491 80 A CA 0.241 51.867 52.037 -0.686 0.000 1.181 80 A CB -0.684 17.910 19.000 -0.677 0.000 1.137 80 A HN 0.867 nan 8.150 nan 0.000 0.642 81 A N -0.240 122.660 122.820 0.133 0.000 2.490 81 A HA 0.565 4.886 4.320 0.001 0.000 0.292 81 A C 0.058 177.888 177.584 0.410 0.000 1.047 81 A CA -0.458 51.717 52.037 0.230 0.000 0.632 81 A CB 0.154 19.209 19.000 0.091 0.000 1.323 81 A HN 0.166 nan 8.150 nan 0.000 0.448 82 N N -0.180 118.697 118.700 0.295 0.000 2.319 82 N HA -0.032 4.708 4.740 0.001 0.000 0.189 82 N C 1.971 177.709 175.510 0.379 0.000 1.042 82 N CA 2.068 55.292 53.050 0.289 0.000 0.879 82 N CB -0.754 37.751 38.487 0.031 0.000 1.052 82 N HN 0.893 nan 8.380 nan 0.000 0.446 83 T N 2.872 117.593 114.554 0.279 0.000 2.685 83 T HA -0.078 4.273 4.350 0.001 0.000 0.268 83 T C -0.982 173.905 174.700 0.313 0.000 1.034 83 T CA 1.505 63.792 62.100 0.313 0.000 1.149 83 T CB -1.141 67.953 68.868 0.377 0.000 0.860 83 T HN 0.088 nan 8.240 nan 0.000 0.449 84 P HA -0.115 nan 4.420 nan 0.000 0.222 84 P C 0.603 177.815 177.300 -0.146 0.000 1.142 84 P CA 1.411 64.528 63.100 0.028 0.000 0.788 84 P CB -0.520 30.914 31.700 -0.444 0.000 0.767 85 H N -1.072 118.087 119.070 0.148 0.000 2.567 85 H HA 0.063 4.619 4.556 0.001 0.000 0.276 85 H C 1.931 177.248 175.328 -0.018 0.000 1.016 85 H CA 0.386 56.642 56.048 0.346 0.000 1.186 85 H CB -0.795 29.234 29.762 0.445 0.000 1.351 85 H HN 0.108 nan 8.280 nan 0.000 0.605 86 L N 0.612 121.624 121.223 -0.352 0.000 2.376 86 L HA -0.045 4.296 4.340 0.001 0.000 0.219 86 L C 0.752 177.158 176.870 -0.773 0.000 1.133 86 L CA 0.705 54.936 54.840 -1.016 0.000 0.816 86 L CB 0.304 41.761 42.059 -1.003 0.000 0.933 86 L HN 0.285 nan 8.230 nan 0.000 0.449 87 V N -5.559 114.114 119.914 -0.401 0.000 2.991 87 V HA 0.076 4.196 4.120 0.001 0.000 0.355 87 V C 1.256 177.414 176.094 0.107 0.000 1.384 87 V CA -0.516 61.672 62.300 -0.186 0.000 1.171 87 V CB -0.652 31.068 31.823 -0.171 0.000 1.190 87 V HN 0.164 nan 8.190 nan 0.000 0.540 88 F N 3.933 123.940 119.950 0.095 0.000 2.046 88 F HA -0.184 4.343 4.527 0.001 0.000 0.297 88 F C 2.225 178.108 175.800 0.138 0.000 1.123 88 F CA 2.837 60.983 58.000 0.244 0.000 1.199 88 F CB -0.049 39.125 39.000 0.290 0.000 0.972 88 F HN 0.498 nan 8.300 nan 0.000 0.474 89 D N -0.404 120.152 120.400 0.260 0.000 2.133 89 D HA -0.264 4.377 4.640 0.001 0.000 0.195 89 D C 1.688 177.984 176.300 -0.006 0.000 0.997 89 D CA 2.005 56.073 54.000 0.114 0.000 0.840 89 D CB -1.317 39.580 40.800 0.162 0.000 0.947 89 D HN 0.386 nan 8.370 nan 0.000 0.452 90 D N 0.060 120.466 120.400 0.010 0.000 2.144 90 D HA -0.087 4.554 4.640 0.001 0.000 0.199 90 D C 2.287 178.575 176.300 -0.020 0.000 0.984 90 D CA 0.834 54.832 54.000 -0.003 0.000 0.834 90 D CB 0.235 41.039 40.800 0.006 0.000 0.955 90 D HN 0.190 nan 8.370 nan 0.000 0.465 91 V N 1.159 121.056 119.914 -0.029 0.000 2.323 91 V HA -0.177 3.944 4.120 0.001 0.000 0.244 91 V C 2.554 178.550 176.094 -0.164 0.000 1.041 91 V CA 1.179 63.453 62.300 -0.044 0.000 1.025 91 V CB -0.373 31.499 31.823 0.082 0.000 0.656 91 V HN 0.097 nan 8.190 nan 0.000 0.451 92 Q N 0.235 119.849 119.800 -0.309 0.000 2.112 92 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 92 Q C 2.465 178.381 176.000 -0.140 0.000 0.987 92 Q CA 1.776 57.404 55.803 -0.291 0.000 0.858 92 Q CB -0.318 28.218 28.738 -0.336 0.000 0.905 92 Q HN 0.600 nan 8.270 nan 0.000 0.420 93 R N 0.331 120.774 120.500 -0.094 0.000 2.096 93 R HA -0.132 4.209 4.340 0.001 0.000 0.240 93 R C 1.536 177.810 176.300 -0.044 0.000 1.139 93 R CA 1.161 57.232 56.100 -0.049 0.000 0.952 93 R CB -0.081 30.203 30.300 -0.027 0.000 0.854 93 R HN 0.203 nan 8.270 nan 0.000 0.436 94 E N 0.394 120.567 120.200 -0.046 0.000 2.437 94 E HA 0.082 4.433 4.350 0.001 0.000 0.189 94 E C -0.440 176.132 176.600 -0.046 0.000 1.054 94 E CA 0.162 56.541 56.400 -0.035 0.000 0.874 94 E CB 0.669 30.356 29.700 -0.022 0.000 1.011 94 E HN 0.021 nan 8.360 nan 0.000 0.474 95 V N 1.579 121.453 119.914 -0.066 0.000 2.444 95 V HA 0.185 4.306 4.120 0.001 0.000 0.294 95 V C 0.536 176.595 176.094 -0.060 0.000 1.022 95 V CA -0.666 61.591 62.300 -0.072 0.000 0.850 95 V CB 1.399 33.154 31.823 -0.114 0.000 0.992 95 V HN 0.102 nan 8.190 nan 0.000 0.426 96 N N 3.115 121.790 118.700 -0.042 0.000 2.441 96 N HA 0.236 4.976 4.740 0.001 0.000 0.225 96 N C -0.563 174.932 175.510 -0.026 0.000 1.208 96 N CA -0.020 53.012 53.050 -0.029 0.000 0.847 96 N CB 0.551 39.027 38.487 -0.019 0.000 1.121 96 N HN 0.379 nan 8.380 nan 0.000 0.479 97 V N 0.963 120.855 119.914 -0.037 0.000 2.932 97 V HA 0.302 4.423 4.120 0.001 0.000 0.307 97 V C -2.377 173.696 176.094 -0.034 0.000 1.147 97 V CA -1.879 60.405 62.300 -0.027 0.000 0.951 97 V CB 2.747 34.555 31.823 -0.026 0.000 1.031 97 V HN -0.022 nan 8.190 nan 0.000 0.426 98 P HA 0.296 nan 4.420 nan 0.000 0.268 98 P C -0.707 176.595 177.300 0.004 0.000 1.204 98 P CA 0.204 63.308 63.100 0.007 0.000 0.768 98 P CB 0.369 32.089 31.700 0.034 0.000 0.842 99 M N 1.794 121.402 119.600 0.012 0.000 2.644 99 M HA 0.489 4.969 4.480 0.001 0.000 0.316 99 M C -0.601 175.853 176.300 0.257 0.000 1.200 99 M CA -1.054 54.268 55.300 0.037 0.000 0.944 99 M CB 2.439 34.921 32.600 -0.198 0.000 1.691 99 M HN 0.026 nan 8.290 nan 0.000 0.471 100 V N 1.438 121.540 119.914 0.313 0.000 2.407 100 V HA 0.453 4.574 4.120 0.001 0.000 0.291 100 V C -0.579 175.789 176.094 0.456 0.000 1.018 100 V CA -0.280 62.231 62.300 0.352 0.000 0.842 100 V CB 1.771 33.760 31.823 0.277 0.000 0.996 100 V HN 0.885 nan 8.190 nan 0.000 0.426 101 S N 5.066 120.843 115.700 0.128 0.000 2.565 101 S HA 0.277 4.748 4.470 0.001 0.000 0.276 101 S C 1.082 175.560 174.600 -0.202 0.000 1.326 101 S CA 0.030 58.120 58.200 -0.184 0.000 1.045 101 S CB 1.007 63.736 63.200 -0.784 0.000 0.918 101 S HN 0.875 nan 8.310 nan 0.000 0.505 102 I N 5.326 125.582 120.570 -0.523 0.000 2.315 102 I HA -0.128 4.043 4.170 0.001 0.000 0.248 102 I C 1.639 177.502 176.117 -0.423 0.000 1.117 102 I CA 1.354 62.168 61.300 -0.810 0.000 1.404 102 I CB -0.101 37.424 38.000 -0.791 0.000 1.071 102 I HN 0.805 nan 8.210 nan 0.000 0.419 103 I N 0.901 121.210 120.570 -0.434 0.000 2.091 103 I HA -0.361 3.810 4.170 0.001 0.000 0.239 103 I C 2.114 178.046 176.117 -0.308 0.000 1.061 103 I CA 1.724 62.772 61.300 -0.421 0.000 1.317 103 I CB -0.906 36.812 38.000 -0.469 0.000 1.031 103 I HN 0.245 nan 8.210 nan 0.000 0.401 104 D N 1.151 121.399 120.400 -0.252 0.000 2.116 104 D HA -0.209 4.432 4.640 0.001 0.000 0.193 104 D C 2.226 178.458 176.300 -0.114 0.000 0.998 104 D CA 1.853 55.756 54.000 -0.162 0.000 0.836 104 D CB -0.339 40.395 40.800 -0.109 0.000 0.951 104 D HN 0.412 nan 8.370 nan 0.000 0.449 105 A N 0.608 123.376 122.820 -0.087 0.000 1.858 105 A HA -0.160 4.161 4.320 0.001 0.000 0.216 105 A C 2.532 180.087 177.584 -0.048 0.000 1.190 105 A CA 2.607 54.635 52.037 -0.016 0.000 0.617 105 A CB -1.035 18.009 19.000 0.072 0.000 0.827 105 A HN 0.236 nan 8.150 nan 0.000 0.443 106 V N -2.203 117.648 119.914 -0.105 0.000 2.307 106 V HA -0.067 4.054 4.120 0.001 0.000 0.245 106 V C 2.570 178.533 176.094 -0.218 0.000 1.045 106 V CA 1.982 64.204 62.300 -0.130 0.000 1.024 106 V CB -1.595 30.145 31.823 -0.138 0.000 0.651 106 V HN 0.557 nan 8.190 nan 0.000 0.449 107 A N 0.171 122.850 122.820 -0.234 0.000 1.940 107 A HA -0.262 4.059 4.320 0.001 0.000 0.219 107 A C 2.362 179.845 177.584 -0.169 0.000 1.176 107 A CA 2.113 54.009 52.037 -0.236 0.000 0.631 107 A CB -0.713 18.149 19.000 -0.229 0.000 0.814 107 A HN 0.760 nan 8.150 nan 0.000 0.446 108 E N -0.822 119.310 120.200 -0.113 0.000 2.107 108 E HA -0.187 4.164 4.350 0.001 0.000 0.191 108 E C 1.953 178.531 176.600 -0.037 0.000 0.982 108 E CA 0.950 57.313 56.400 -0.063 0.000 0.809 108 E CB -0.090 29.592 29.700 -0.030 0.000 0.756 108 E HN 0.536 nan 8.360 nan 0.000 0.459 109 E N 0.674 120.859 120.200 -0.025 0.000 2.107 109 E HA -0.103 4.248 4.350 0.001 0.000 0.191 109 E C 2.156 178.802 176.600 0.076 0.000 0.982 109 E CA 0.476 56.912 56.400 0.059 0.000 0.809 109 E CB -0.065 29.712 29.700 0.128 0.000 0.756 109 E HN 0.386 nan 8.360 nan 0.000 0.459 110 I N 0.606 121.063 120.570 -0.189 0.000 2.179 110 I HA -0.285 3.886 4.170 0.001 0.000 0.242 110 I C 2.425 178.480 176.117 -0.104 0.000 1.088 110 I CA 0.815 61.865 61.300 -0.416 0.000 1.357 110 I CB -0.186 37.372 38.000 -0.736 0.000 1.051 110 I HN 0.078 nan 8.210 nan 0.000 0.409 111 L N 0.564 121.727 121.223 -0.101 0.000 2.201 111 L HA -0.208 4.133 4.340 0.001 0.000 0.212 111 L C 2.555 179.423 176.870 -0.003 0.000 1.105 111 L CA 1.175 55.985 54.840 -0.051 0.000 0.775 111 L CB -0.498 41.523 42.059 -0.063 0.000 0.913 111 L HN 0.244 nan 8.230 nan 0.000 0.440 112 K N 0.553 120.963 120.400 0.016 0.000 2.217 112 K HA -0.145 4.175 4.320 0.001 0.000 0.202 112 K C 2.001 178.634 176.600 0.055 0.000 1.051 112 K CA 1.040 57.347 56.287 0.033 0.000 0.952 112 K CB 0.156 32.679 32.500 0.038 0.000 0.736 112 K HN 0.127 nan 8.250 nan 0.000 0.453 113 R N -1.136 119.425 120.500 0.102 0.000 2.310 113 R HA 0.066 4.406 4.340 0.001 0.000 0.202 113 R C 0.901 177.253 176.300 0.086 0.000 0.933 113 R CA 0.675 56.843 56.100 0.112 0.000 1.054 113 R CB 0.542 30.962 30.300 0.200 0.000 0.985 113 R HN 0.535 nan 8.270 nan 0.000 0.489 114 G N 0.113 108.951 108.800 0.064 0.000 2.258 114 G HA2 -0.301 3.659 3.960 0.001 0.000 0.233 114 G HA3 -0.301 3.659 3.960 0.001 0.000 0.233 114 G C 0.249 175.174 174.900 0.043 0.000 1.006 114 G CA 0.113 45.238 45.100 0.042 0.000 0.620 114 G HN 0.318 nan 8.290 nan 0.000 0.511 115 V N -1.067 118.892 119.914 0.076 0.000 2.811 115 V HA 0.784 4.905 4.120 0.001 0.000 0.302 115 V C 1.182 177.279 176.094 0.005 0.000 1.063 115 V CA 0.322 62.659 62.300 0.062 0.000 1.088 115 V CB 1.496 33.400 31.823 0.135 0.000 0.982 115 V HN 0.225 nan 8.190 nan 0.000 0.485 116 R N 1.848 122.345 120.500 -0.005 0.000 2.517 116 R HA 0.355 4.695 4.340 0.001 0.000 0.265 116 R C 0.163 176.442 176.300 -0.034 0.000 0.921 116 R CA 0.003 56.085 56.100 -0.030 0.000 1.054 116 R CB 0.402 30.689 30.300 -0.020 0.000 1.340 116 R HN 0.828 nan 8.270 nan 0.000 0.551 117 K N 1.633 122.024 120.400 -0.014 0.000 2.507 117 K HA 0.385 4.706 4.320 0.001 0.000 0.252 117 K C -0.901 175.702 176.600 0.004 0.000 0.943 117 K CA -0.479 55.802 56.287 -0.009 0.000 0.808 117 K CB 1.742 34.246 32.500 0.007 0.000 1.142 117 K HN -0.108 nan 8.250 nan 0.000 0.426 118 V N 1.268 121.173 119.914 -0.016 0.000 3.078 118 V HA 0.616 4.737 4.120 0.001 0.000 0.311 118 V C -1.277 174.808 176.094 -0.016 0.000 1.138 118 V CA -1.295 61.006 62.300 0.000 0.000 1.007 118 V CB 1.645 33.447 31.823 -0.035 0.000 1.045 118 V HN 0.681 nan 8.190 nan 0.000 0.432 119 L N 3.134 124.350 121.223 -0.012 0.000 2.275 119 L HA 0.695 5.035 4.340 0.001 0.000 0.288 119 L C -0.589 176.255 176.870 -0.043 0.000 1.046 119 L CA -0.442 54.352 54.840 -0.076 0.000 0.805 119 L CB 1.199 43.179 42.059 -0.132 0.000 1.193 119 L HN 0.845 nan 8.230 nan 0.000 0.426 120 L N 6.685 127.879 121.223 -0.049 0.000 2.287 120 L HA 0.502 4.843 4.340 0.001 0.000 0.280 120 L C -0.985 175.874 176.870 -0.018 0.000 1.055 120 L CA 0.115 54.957 54.840 0.003 0.000 0.863 120 L CB 0.152 42.240 42.059 0.049 0.000 1.245 120 L HN 0.619 nan 8.230 nan 0.000 0.432 121 L N 4.210 125.427 121.223 -0.010 0.000 2.440 121 L HA 0.996 5.337 4.340 0.001 0.000 0.262 121 L C 0.854 177.719 176.870 -0.008 0.000 1.072 121 L CA -0.189 54.645 54.840 -0.011 0.000 0.798 121 L CB 1.268 43.326 42.059 -0.001 0.000 1.307 121 L HN 0.774 nan 8.230 nan 0.000 0.475 122 G N -0.624 108.174 108.800 -0.004 0.000 2.302 122 G HA2 0.025 3.986 3.960 0.001 0.000 0.276 122 G HA3 0.025 3.986 3.960 0.001 0.000 0.276 122 G C -0.506 174.385 174.900 -0.015 0.000 1.316 122 G CA -0.324 44.762 45.100 -0.023 0.000 0.988 122 G HN 0.782 nan 8.290 nan 0.000 0.479 123 T N -1.942 112.594 114.554 -0.029 0.000 2.680 123 T HA 0.494 4.845 4.350 0.001 0.000 0.314 123 T C 1.921 176.622 174.700 0.001 0.000 1.045 123 T CA 1.811 63.903 62.100 -0.013 0.000 1.025 123 T CB 0.602 69.462 68.868 -0.014 0.000 1.000 123 T HN 1.989 nan 8.240 nan 0.000 0.535 124 K N 0.339 120.748 120.400 0.015 0.000 2.057 124 K HA -0.071 4.249 4.320 0.001 0.000 0.207 124 K C 2.523 179.141 176.600 0.029 0.000 1.049 124 K CA 2.248 58.551 56.287 0.026 0.000 0.931 124 K CB -1.864 30.655 32.500 0.033 0.000 0.714 124 K HN 0.828 nan 8.250 nan 0.000 0.440 125 T N 0.356 114.931 114.554 0.034 0.000 2.962 125 T HA -0.086 4.265 4.350 0.001 0.000 0.270 125 T C 2.083 176.793 174.700 0.017 0.000 1.088 125 T CA 1.475 63.602 62.100 0.046 0.000 1.127 125 T CB -0.199 68.713 68.868 0.074 0.000 0.883 125 T HN 0.572 nan 8.240 nan 0.000 0.493 126 T N 1.943 116.484 114.554 -0.022 0.000 2.942 126 T HA 0.154 4.504 4.350 0.001 0.000 0.265 126 T C 1.659 176.321 174.700 -0.062 0.000 1.062 126 T CA 0.791 62.833 62.100 -0.096 0.000 1.139 126 T CB -0.229 68.568 68.868 -0.119 0.000 0.883 126 T HN 0.358 nan 8.240 nan 0.000 0.468 127 M N 1.247 120.839 119.600 -0.013 0.000 2.495 127 M HA 0.115 4.596 4.480 0.001 0.000 0.237 127 M C 1.654 177.973 176.300 0.031 0.000 1.131 127 M CA 0.607 55.913 55.300 0.010 0.000 1.032 127 M CB 0.065 32.670 32.600 0.008 0.000 1.513 127 M HN 0.240 nan 8.290 nan 0.000 0.488 128 T N -3.671 110.906 114.554 0.039 0.000 3.004 128 T HA 0.392 4.742 4.350 0.001 0.000 0.266 128 T C 0.876 175.623 174.700 0.077 0.000 0.986 128 T CA -0.144 61.989 62.100 0.055 0.000 0.902 128 T CB 0.124 69.024 68.868 0.053 0.000 1.118 128 T HN 0.191 nan 8.240 nan 0.000 0.522 129 A N 2.697 125.569 122.820 0.087 0.000 2.752 129 A HA 0.188 4.509 4.320 0.001 0.000 0.292 129 A C 1.316 179.007 177.584 0.178 0.000 1.597 129 A CA -0.110 52.013 52.037 0.143 0.000 1.241 129 A CB -0.613 18.473 19.000 0.142 0.000 1.061 129 A HN 0.392 nan 8.150 nan 0.000 0.576 130 D N 1.610 122.098 120.400 0.146 0.000 2.149 130 D HA -0.249 4.391 4.640 0.001 0.000 0.194 130 D C 1.382 177.764 176.300 0.135 0.000 1.001 130 D CA 1.785 55.856 54.000 0.119 0.000 0.849 130 D CB -0.217 40.643 40.800 0.100 0.000 0.939 130 D HN 0.743 nan 8.370 nan 0.000 0.449 131 F N 0.785 120.771 119.950 0.059 0.000 2.095 131 F HA -0.295 4.233 4.527 0.001 0.000 0.298 131 F C 2.359 178.202 175.800 0.072 0.000 1.104 131 F CA 1.304 59.333 58.000 0.049 0.000 1.232 131 F CB -0.622 38.403 39.000 0.043 0.000 0.987 131 F HN -0.084 nan 8.300 nan 0.000 0.475 132 Y N 0.856 121.112 120.300 -0.073 0.000 2.114 132 Y HA -0.218 4.332 4.550 0.001 0.000 0.284 132 Y C 2.282 178.056 175.900 -0.211 0.000 1.143 132 Y CA 2.312 60.308 58.100 -0.173 0.000 1.135 132 Y CB -0.598 37.861 38.460 -0.002 0.000 0.980 132 Y HN 0.114 nan 8.280 nan 0.000 0.499 133 I N 0.106 120.693 120.570 0.028 0.000 2.208 133 I HA -0.336 3.834 4.170 0.001 0.000 0.245 133 I C 2.513 178.541 176.117 -0.149 0.000 1.097 133 I CA 1.873 63.141 61.300 -0.054 0.000 1.363 133 I CB -0.511 37.500 38.000 0.018 0.000 1.051 133 I HN 0.161 nan 8.210 nan 0.000 0.413 134 K N 0.941 121.252 120.400 -0.149 0.000 2.002 134 K HA -0.161 4.159 4.320 0.001 0.000 0.209 134 K C 2.098 178.550 176.600 -0.247 0.000 1.048 134 K CA 2.054 58.245 56.287 -0.161 0.000 0.930 134 K CB -0.160 32.270 32.500 -0.117 0.000 0.714 134 K HN 0.161 nan 8.250 nan 0.000 0.438 135 T N 1.675 115.986 114.554 -0.404 0.000 2.849 135 T HA -0.142 4.209 4.350 0.001 0.000 0.270 135 T C 1.581 176.054 174.700 -0.379 0.000 1.066 135 T CA 1.054 62.886 62.100 -0.448 0.000 1.130 135 T CB -0.104 68.323 68.868 -0.735 0.000 0.864 135 T HN 0.111 nan 8.240 nan 0.000 0.481 136 L N 0.895 121.873 121.223 -0.408 0.000 2.179 136 L HA 0.110 4.451 4.340 0.001 0.000 0.208 136 L C 2.294 179.015 176.870 -0.248 0.000 1.096 136 L CA 1.583 56.199 54.840 -0.374 0.000 0.779 136 L CB -0.414 41.377 42.059 -0.446 0.000 0.922 136 L HN 0.216 nan 8.230 nan 0.000 0.443 137 E N -0.690 119.389 120.200 -0.202 0.000 2.158 137 E HA -0.161 4.189 4.350 0.001 0.000 0.191 137 E C 1.770 178.296 176.600 -0.123 0.000 0.982 137 E CA 0.827 57.142 56.400 -0.141 0.000 0.823 137 E CB 0.056 29.691 29.700 -0.108 0.000 0.766 137 E HN 0.597 nan 8.360 nan 0.000 0.468 138 E N 0.820 120.940 120.200 -0.134 0.000 2.265 138 E HA -0.125 4.226 4.350 0.001 0.000 0.196 138 E C 1.626 178.164 176.600 -0.104 0.000 0.996 138 E CA 0.495 56.831 56.400 -0.107 0.000 0.832 138 E CB 0.085 29.720 29.700 -0.109 0.000 0.756 138 E HN 0.022 nan 8.360 nan 0.000 0.491 139 K N -0.123 120.199 120.400 -0.131 0.000 2.504 139 K HA -0.015 4.305 4.320 0.001 0.000 0.195 139 K C 0.992 177.533 176.600 -0.099 0.000 1.036 139 K CA 0.755 56.970 56.287 -0.121 0.000 0.984 139 K CB 0.577 32.984 32.500 -0.156 0.000 0.788 139 K HN 0.280 nan 8.250 nan 0.000 0.488 140 G N 1.090 109.833 108.800 -0.094 0.000 2.226 140 G HA2 -0.165 3.795 3.960 0.001 0.000 0.176 140 G HA3 -0.165 3.795 3.960 0.001 0.000 0.176 140 G C -0.365 174.486 174.900 -0.082 0.000 1.042 140 G CA -0.434 44.621 45.100 -0.076 0.000 0.732 140 G HN 0.139 nan 8.290 nan 0.000 0.494 141 L N -0.769 120.396 121.223 -0.097 0.000 2.350 141 L HA 0.744 5.085 4.340 0.001 0.000 0.260 141 L C -0.000 176.820 176.870 -0.083 0.000 1.015 141 L CA -1.077 53.704 54.840 -0.099 0.000 0.821 141 L CB 2.353 44.328 42.059 -0.140 0.000 1.370 141 L HN 0.219 nan 8.230 nan 0.000 0.416 142 E N 1.133 121.292 120.200 -0.067 0.000 2.073 142 E HA 0.451 4.801 4.350 0.001 0.000 0.269 142 E C -1.605 174.965 176.600 -0.050 0.000 0.917 142 E CA -0.539 55.832 56.400 -0.048 0.000 0.757 142 E CB 1.519 31.202 29.700 -0.027 0.000 1.111 142 E HN 0.292 nan 8.360 nan 0.000 0.410 143 V N 5.091 124.973 119.914 -0.054 0.000 2.427 143 V HA 0.351 4.472 4.120 0.001 0.000 0.286 143 V C -0.270 175.809 176.094 -0.026 0.000 1.034 143 V CA -0.702 61.569 62.300 -0.049 0.000 0.893 143 V CB 1.450 33.236 31.823 -0.062 0.000 0.982 143 V HN 0.522 nan 8.190 nan 0.000 0.452 144 V N 6.426 126.324 119.914 -0.027 0.000 2.604 144 V HA 0.716 4.837 4.120 0.001 0.000 0.305 144 V C -0.709 175.342 176.094 -0.072 0.000 1.043 144 V CA -0.239 62.048 62.300 -0.021 0.000 0.888 144 V CB 2.270 34.101 31.823 0.014 0.000 0.995 144 V HN 0.626 nan 8.190 nan 0.000 0.429 145 V N 7.863 127.744 119.914 -0.055 0.000 2.555 145 V HA 0.537 4.658 4.120 0.001 0.000 0.302 145 V C -2.147 173.889 176.094 -0.097 0.000 1.038 145 V CA -1.742 60.507 62.300 -0.085 0.000 0.887 145 V CB 1.868 33.679 31.823 -0.019 0.000 0.991 145 V HN 0.872 nan 8.190 nan 0.000 0.434 146 P HA 0.108 nan 4.420 nan 0.000 0.271 146 P C -0.729 176.625 177.300 0.091 0.000 1.238 146 P CA -0.256 62.807 63.100 -0.061 0.000 0.794 146 P CB 0.287 31.943 31.700 -0.073 0.000 0.959 147 N N -0.309 118.495 118.700 0.173 0.000 2.424 147 N HA 0.026 4.767 4.740 0.001 0.000 0.257 147 N C 0.434 176.010 175.510 0.109 0.000 1.250 147 N CA -0.165 52.963 53.050 0.130 0.000 0.946 147 N CB -0.185 38.381 38.487 0.132 0.000 1.175 147 N HN 0.248 nan 8.380 nan 0.000 0.477 148 D N -0.318 120.133 120.400 0.085 0.000 2.158 148 D HA -0.232 4.409 4.640 0.001 0.000 0.197 148 D C 1.820 178.170 176.300 0.084 0.000 0.995 148 D CA 2.175 56.219 54.000 0.074 0.000 0.846 148 D CB -0.511 40.324 40.800 0.058 0.000 0.941 148 D HN 0.858 nan 8.370 nan 0.000 0.456 149 E N 1.517 121.774 120.200 0.095 0.000 2.051 149 E HA -0.223 4.128 4.350 0.001 0.000 0.192 149 E C 1.901 178.591 176.600 0.150 0.000 0.991 149 E CA 1.454 57.917 56.400 0.105 0.000 0.799 149 E CB -0.889 28.873 29.700 0.104 0.000 0.748 149 E HN 0.501 nan 8.360 nan 0.000 0.449 150 E N -0.177 120.142 120.200 0.199 0.000 2.208 150 E HA -0.066 4.284 4.350 0.001 0.000 0.193 150 E C 2.320 179.080 176.600 0.267 0.000 0.988 150 E CA 0.836 57.424 56.400 0.314 0.000 0.828 150 E CB 0.024 29.906 29.700 0.303 0.000 0.763 150 E HN 0.418 nan 8.360 nan 0.000 0.478 151 K N 0.777 121.273 120.400 0.159 0.000 1.985 151 K HA -0.192 4.129 4.320 0.001 0.000 0.210 151 K C 2.586 179.233 176.600 0.078 0.000 1.047 151 K CA 1.713 58.066 56.287 0.110 0.000 0.932 151 K CB -0.288 32.257 32.500 0.074 0.000 0.716 151 K HN 0.160 nan 8.250 nan 0.000 0.439 152 E N 1.924 122.159 120.200 0.058 0.000 2.097 152 E HA -0.250 4.101 4.350 0.001 0.000 0.196 152 E C 1.889 178.477 176.600 -0.020 0.000 1.000 152 E CA 1.547 57.960 56.400 0.022 0.000 0.804 152 E CB -0.553 29.160 29.700 0.022 0.000 0.740 152 E HN 0.274 nan 8.360 nan 0.000 0.454 153 E N 0.094 120.276 120.200 -0.029 0.000 2.031 153 E HA -0.115 4.236 4.350 0.001 0.000 0.193 153 E C 2.219 178.642 176.600 -0.296 0.000 0.994 153 E CA 1.038 57.318 56.400 -0.200 0.000 0.800 153 E CB -0.336 29.217 29.700 -0.244 0.000 0.752 153 E HN 0.484 nan 8.360 nan 0.000 0.447 154 L N 2.054 123.214 121.223 -0.105 0.000 2.017 154 L HA -0.197 4.144 4.340 0.001 0.000 0.208 154 L C 2.155 179.017 176.870 -0.012 0.000 1.073 154 L CA 1.896 56.747 54.840 0.018 0.000 0.745 154 L CB -1.107 41.130 42.059 0.295 0.000 0.894 154 L HN 0.207 nan 8.230 nan 0.000 0.432 155 N N 0.526 119.226 118.700 0.001 0.000 2.069 155 N HA -0.282 4.459 4.740 0.001 0.000 0.191 155 N C 2.022 177.510 175.510 -0.038 0.000 1.031 155 N CA 1.412 54.456 53.050 -0.010 0.000 0.852 155 N CB -0.287 38.202 38.487 0.003 0.000 1.018 155 N HN 0.358 nan 8.380 nan 0.000 0.423 156 R N 0.733 121.198 120.500 -0.058 0.000 2.094 156 R HA -0.102 4.239 4.340 0.001 0.000 0.239 156 R C 2.388 178.643 176.300 -0.074 0.000 1.137 156 R CA 1.540 57.601 56.100 -0.066 0.000 0.943 156 R CB -0.441 29.804 30.300 -0.092 0.000 0.850 156 R HN 0.360 nan 8.270 nan 0.000 0.433 157 I N 0.597 121.096 120.570 -0.117 0.000 2.454 157 I HA -0.252 3.918 4.170 0.001 0.000 0.254 157 I C 2.868 178.955 176.117 -0.050 0.000 1.156 157 I CA 1.325 62.567 61.300 -0.098 0.000 1.433 157 I CB -0.518 37.396 38.000 -0.143 0.000 1.082 157 I HN 0.216 nan 8.210 nan 0.000 0.432 158 I N -0.106 120.435 120.570 -0.048 0.000 2.277 158 I HA -0.140 4.031 4.170 0.001 0.000 0.243 158 I C 2.821 178.884 176.117 -0.090 0.000 1.094 158 I CA 2.219 63.487 61.300 -0.052 0.000 1.393 158 I CB -1.787 36.189 38.000 -0.040 0.000 1.078 158 I HN 0.269 nan 8.210 nan 0.000 0.417 159 F N 0.976 120.878 119.950 -0.080 0.000 2.604 159 F HA 0.359 4.887 4.527 0.001 0.000 0.298 159 F C 2.192 177.926 175.800 -0.110 0.000 1.131 159 F CA 2.640 60.576 58.000 -0.106 0.000 1.457 159 F CB -1.262 37.704 39.000 -0.057 0.000 1.095 159 F HN 0.715 nan 8.300 nan 0.000 0.574 160 E N 0.014 120.190 120.200 -0.040 0.000 2.513 160 E HA 0.109 4.460 4.350 0.001 0.000 0.225 160 E C 1.601 178.288 176.600 0.145 0.000 1.019 160 E CA 0.474 56.928 56.400 0.089 0.000 1.041 160 E CB -0.885 28.864 29.700 0.081 0.000 2.093 160 E HN 0.562 nan 8.360 nan 0.000 0.551 161 E N 0.485 120.739 120.200 0.090 0.000 2.013 161 E HA -0.173 4.178 4.350 0.001 0.000 0.202 161 E C 2.606 179.251 176.600 0.075 0.000 1.018 161 E CA 2.132 58.588 56.400 0.094 0.000 0.834 161 E CB -0.787 28.936 29.700 0.038 0.000 0.770 161 E HN 0.489 nan 8.360 nan 0.000 0.459 162 L N 1.384 122.617 121.223 0.017 0.000 1.990 162 L HA -0.106 4.235 4.340 0.001 0.000 0.213 162 L C 2.732 179.574 176.870 -0.047 0.000 1.072 162 L CA 2.727 57.567 54.840 -0.001 0.000 0.755 162 L CB -2.149 39.903 42.059 -0.012 0.000 0.889 162 L HN 0.350 nan 8.230 nan 0.000 0.432 163 A N -1.032 121.696 122.820 -0.153 0.000 1.927 163 A HA -0.176 4.144 4.320 0.001 0.000 0.220 163 A C 1.847 179.233 177.584 -0.331 0.000 1.185 163 A CA 1.979 53.825 52.037 -0.318 0.000 0.639 163 A CB -0.902 17.767 19.000 -0.551 0.000 0.820 163 A HN 0.833 nan 8.150 nan 0.000 0.451 164 F N -0.186 119.766 119.950 0.002 0.000 2.701 164 F HA 0.410 4.938 4.527 0.001 0.000 0.295 164 F C 1.703 177.509 175.800 0.011 0.000 1.165 164 F CA -0.148 57.855 58.000 0.005 0.000 1.399 164 F CB -0.494 38.507 39.000 0.001 0.000 0.996 164 F HN 0.331 nan 8.300 nan 0.000 0.513 165 G N 0.895 109.770 108.800 0.125 0.000 2.203 165 G HA2 -0.354 3.607 3.960 0.001 0.000 0.263 165 G HA3 -0.354 3.607 3.960 0.001 0.000 0.263 165 G C 0.299 175.254 174.900 0.091 0.000 1.012 165 G CA 0.149 45.306 45.100 0.095 0.000 0.749 165 G HN 0.427 nan 8.290 nan 0.000 0.512 166 N N -0.021 118.741 118.700 0.103 0.000 2.558 166 N HA 0.491 5.232 4.740 0.001 0.000 0.233 166 N C 0.758 176.306 175.510 0.063 0.000 1.038 166 N CA 0.560 53.660 53.050 0.082 0.000 0.934 166 N CB 0.438 38.982 38.487 0.095 0.000 1.175 166 N HN 0.827 nan 8.380 nan 0.000 0.512 167 L N 2.547 123.803 121.223 0.055 0.000 2.934 167 L HA 0.380 4.721 4.340 0.001 0.000 0.233 167 L C 1.733 178.634 176.870 0.053 0.000 1.358 167 L CA 0.230 55.102 54.840 0.054 0.000 1.233 167 L CB -1.149 40.941 42.059 0.052 0.000 1.594 167 L HN 0.687 nan 8.230 nan 0.000 0.439 168 K N -0.755 119.674 120.400 0.049 0.000 2.098 168 K HA 0.021 4.342 4.320 0.001 0.000 0.203 168 K C 1.276 177.911 176.600 0.058 0.000 1.051 168 K CA 1.209 57.523 56.287 0.046 0.000 0.957 168 K CB -0.217 32.304 32.500 0.034 0.000 0.738 168 K HN 0.658 nan 8.250 nan 0.000 0.447 169 N N 0.687 119.423 118.700 0.060 0.000 2.758 169 N HA 0.052 4.793 4.740 0.001 0.000 0.293 169 N C 0.765 176.372 175.510 0.160 0.000 1.273 169 N CA 0.036 53.143 53.050 0.095 0.000 1.022 169 N CB 0.995 39.493 38.487 0.018 0.000 1.334 169 N HN 0.542 nan 8.380 nan 0.000 0.519 170 K N 0.645 121.122 120.400 0.129 0.000 2.076 170 K HA -0.099 4.221 4.320 0.001 0.000 0.204 170 K C 1.485 178.170 176.600 0.141 0.000 1.051 170 K CA 0.980 57.343 56.287 0.126 0.000 0.949 170 K CB 0.314 32.863 32.500 0.083 0.000 0.726 170 K HN -0.080 nan 8.250 nan 0.000 0.443 171 E N 0.341 120.619 120.200 0.131 0.000 2.153 171 E HA -0.203 4.148 4.350 0.001 0.000 0.194 171 E C 1.522 178.206 176.600 0.140 0.000 0.988 171 E CA 1.321 57.786 56.400 0.109 0.000 0.811 171 E CB -0.416 29.339 29.700 0.092 0.000 0.746 171 E HN 0.491 nan 8.360 nan 0.000 0.466 172 W N 0.508 121.823 121.300 0.024 0.000 2.381 172 W HA -0.065 4.596 4.660 0.001 0.000 0.301 172 W C 1.746 178.286 176.519 0.034 0.000 1.205 172 W CA 1.868 59.230 57.345 0.028 0.000 1.285 172 W CB -0.155 29.322 29.460 0.028 0.000 1.133 172 W HN 0.066 nan 8.180 nan 0.000 0.521 173 I N -0.120 120.635 120.570 0.309 0.000 2.315 173 I HA -0.276 3.895 4.170 0.001 0.000 0.248 173 I C 2.119 178.194 176.117 -0.069 0.000 1.117 173 I CA 1.079 62.445 61.300 0.109 0.000 1.404 173 I CB -1.202 36.949 38.000 0.252 0.000 1.071 173 I HN -0.184 nan 8.210 nan 0.000 0.419 174 V N 1.416 121.323 119.914 -0.012 0.000 2.332 174 V HA -0.331 3.790 4.120 0.001 0.000 0.248 174 V C 3.240 179.285 176.094 -0.082 0.000 1.055 174 V CA 2.643 64.926 62.300 -0.029 0.000 1.038 174 V CB -1.389 30.435 31.823 0.001 0.000 0.651 174 V HN 0.553 nan 8.190 nan 0.000 0.450 175 R N -0.016 120.401 120.500 -0.138 0.000 2.066 175 R HA -0.107 4.234 4.340 0.001 0.000 0.232 175 R C 2.184 178.356 176.300 -0.213 0.000 1.131 175 R CA 1.863 57.863 56.100 -0.168 0.000 0.955 175 R CB -1.323 28.860 30.300 -0.195 0.000 0.851 175 R HN 0.494 nan 8.270 nan 0.000 0.432 176 L N 0.663 121.658 121.223 -0.380 0.000 2.043 176 L HA -0.118 4.223 4.340 0.001 0.000 0.212 176 L C 2.352 179.201 176.870 -0.035 0.000 1.075 176 L CA 1.958 56.610 54.840 -0.314 0.000 0.752 176 L CB -0.298 41.407 42.059 -0.590 0.000 0.891 176 L HN 0.496 nan 8.230 nan 0.000 0.432 177 I N -0.683 119.850 120.570 -0.062 0.000 2.133 177 I HA -0.253 3.917 4.170 0.001 0.000 0.238 177 I C 2.290 178.432 176.117 0.042 0.000 1.074 177 I CA 1.494 62.798 61.300 0.007 0.000 1.342 177 I CB -0.443 37.548 38.000 -0.014 0.000 1.053 177 I HN 0.270 nan 8.210 nan 0.000 0.404 178 E N 0.761 120.960 120.200 -0.002 0.000 2.401 178 E HA -0.232 4.119 4.350 0.001 0.000 0.199 178 E C 2.022 178.619 176.600 -0.007 0.000 1.023 178 E CA 0.551 56.949 56.400 -0.003 0.000 0.859 178 E CB -0.020 29.668 29.700 -0.021 0.000 0.780 178 E HN 0.356 nan 8.360 nan 0.000 0.523 179 K N 0.498 120.891 120.400 -0.012 0.000 2.001 179 K HA -0.159 4.162 4.320 0.001 0.000 0.208 179 K C 1.480 178.034 176.600 -0.077 0.000 1.048 179 K CA 1.185 57.433 56.287 -0.065 0.000 0.932 179 K CB -0.112 32.325 32.500 -0.106 0.000 0.715 179 K HN 0.141 nan 8.250 nan 0.000 0.437 180 Y N 0.480 120.745 120.300 -0.059 0.000 2.497 180 Y HA -0.123 4.428 4.550 0.001 0.000 0.292 180 Y C 2.805 178.690 175.900 -0.025 0.000 1.137 180 Y CA 1.527 59.605 58.100 -0.037 0.000 1.285 180 Y CB -0.431 38.011 38.460 -0.030 0.000 0.991 180 Y HN 0.243 nan 8.280 nan 0.000 0.556 181 R N 0.694 121.254 120.500 0.100 0.000 2.081 181 R HA -0.127 4.213 4.340 0.001 0.000 0.235 181 R C 2.036 178.349 176.300 0.022 0.000 1.131 181 R CA 2.077 58.210 56.100 0.055 0.000 0.960 181 R CB -1.695 28.623 30.300 0.031 0.000 0.856 181 R HN 0.516 nan 8.270 nan 0.000 0.436 182 E N -0.230 119.966 120.200 -0.008 0.000 2.190 182 E HA 0.065 4.415 4.350 0.001 0.000 0.191 182 E C 2.183 178.755 176.600 -0.046 0.000 0.978 182 E CA 1.029 57.413 56.400 -0.027 0.000 0.839 182 E CB -0.655 29.023 29.700 -0.037 0.000 0.787 182 E HN 0.660 nan 8.360 nan 0.000 0.473 183 S N 0.417 116.065 115.700 -0.087 0.000 2.472 183 S HA -0.170 4.301 4.470 0.001 0.000 0.213 183 S C 1.675 176.236 174.600 -0.065 0.000 1.064 183 S CA 1.674 59.790 58.200 -0.140 0.000 1.144 183 S CB -0.251 62.738 63.200 -0.352 0.000 1.085 183 S HN 0.594 nan 8.310 nan 0.000 0.405 184 E N 0.346 120.540 120.200 -0.011 0.000 2.444 184 E HA 0.273 4.624 4.350 0.001 0.000 0.191 184 E C 0.461 177.094 176.600 0.056 0.000 1.041 184 E CA 0.155 56.584 56.400 0.048 0.000 0.883 184 E CB -0.031 29.743 29.700 0.123 0.000 1.024 184 E HN 0.728 nan 8.360 nan 0.000 0.470 185 G N 3.133 111.958 108.800 0.043 0.000 2.342 185 G HA2 -0.266 3.695 3.960 0.001 0.000 0.267 185 G HA3 -0.266 3.695 3.960 0.001 0.000 0.267 185 G C 0.186 175.116 174.900 0.051 0.000 0.922 185 G CA 0.541 45.664 45.100 0.038 0.000 1.342 185 G HN 0.414 nan 8.290 nan 0.000 0.430 186 I N -2.734 117.878 120.570 0.069 0.000 2.783 186 I HA 0.782 4.953 4.170 0.001 0.000 0.312 186 I C 0.639 176.790 176.117 0.057 0.000 0.988 186 I CA -1.196 60.143 61.300 0.065 0.000 1.182 186 I CB 1.590 39.636 38.000 0.077 0.000 1.368 186 I HN 0.145 nan 8.210 nan 0.000 0.511 187 E N 1.833 122.071 120.200 0.063 0.000 2.601 187 E HA 0.409 4.760 4.350 0.001 0.000 0.219 187 E C 0.250 176.916 176.600 0.110 0.000 0.964 187 E CA -0.308 56.134 56.400 0.069 0.000 1.050 187 E CB 1.371 31.108 29.700 0.062 0.000 1.068 187 E HN 0.934 nan 8.360 nan 0.000 0.496 188 G N 0.167 109.052 108.800 0.142 0.000 2.559 188 G HA2 0.463 4.424 3.960 0.001 0.000 0.291 188 G HA3 0.463 4.424 3.960 0.001 0.000 0.291 188 G C -1.998 173.025 174.900 0.203 0.000 1.424 188 G CA -0.512 44.732 45.100 0.240 0.000 0.786 188 G HN 0.009 nan 8.290 nan 0.000 0.485 189 V N 0.318 120.386 119.914 0.256 0.000 2.760 189 V HA 0.738 4.859 4.120 0.001 0.000 0.309 189 V C -0.902 175.347 176.094 0.258 0.000 1.077 189 V CA -0.898 61.502 62.300 0.167 0.000 0.910 189 V CB 1.538 33.404 31.823 0.071 0.000 1.008 189 V HN 0.697 nan 8.190 nan 0.000 0.424 190 I N 6.583 127.247 120.570 0.156 0.000 2.392 190 I HA 0.417 4.588 4.170 0.001 0.000 0.295 190 I C -0.442 175.739 176.117 0.107 0.000 0.985 190 I CA -0.543 60.853 61.300 0.159 0.000 1.221 190 I CB 1.639 39.694 38.000 0.092 0.000 1.366 190 I HN 0.411 nan 8.210 nan 0.000 0.467 191 L N 5.906 127.193 121.223 0.107 0.000 2.360 191 L HA 0.333 4.674 4.340 0.001 0.000 0.265 191 L C 1.428 178.311 176.870 0.021 0.000 1.066 191 L CA -0.292 54.578 54.840 0.050 0.000 0.929 191 L CB 0.917 43.002 42.059 0.044 0.000 1.306 191 L HN 0.867 nan 8.230 nan 0.000 0.434 192 G N 1.489 110.282 108.800 -0.011 0.000 2.432 192 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 192 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 192 G C 0.835 175.683 174.900 -0.086 0.000 1.135 192 G CA 0.663 45.714 45.100 -0.081 0.000 0.767 192 G HN 0.669 nan 8.290 nan 0.000 0.550 193 C N -0.942 118.308 119.300 -0.083 0.000 2.365 193 C HA 0.748 5.208 4.460 0.001 0.000 0.374 193 C C 1.985 176.864 174.990 -0.186 0.000 1.318 193 C CA 0.434 59.388 59.018 -0.108 0.000 2.239 193 C CB 1.236 28.918 27.740 -0.096 0.000 2.144 193 C HN 0.294 nan 8.230 nan 0.000 0.581 194 T N -2.690 111.695 114.554 -0.283 0.000 3.069 194 T HA 0.186 4.537 4.350 0.001 0.000 0.252 194 T C 1.021 175.419 174.700 -0.504 0.000 1.053 194 T CA 0.379 62.095 62.100 -0.641 0.000 0.964 194 T CB -0.217 68.195 68.868 -0.761 0.000 1.005 194 T HN 0.787 nan 8.240 nan 0.000 0.532 195 E N 1.009 121.063 120.200 -0.244 0.000 2.099 195 E HA 0.148 4.498 4.350 0.001 0.000 0.191 195 E C 1.931 178.484 176.600 -0.077 0.000 0.962 195 E CA 0.299 56.617 56.400 -0.137 0.000 0.826 195 E CB -0.295 29.338 29.700 -0.111 0.000 0.788 195 E HN 0.294 nan 8.360 nan 0.000 0.461 196 L N 1.914 123.097 121.223 -0.066 0.000 2.021 196 L HA -0.178 4.163 4.340 0.001 0.000 0.215 196 L C -0.687 176.187 176.870 0.006 0.000 1.074 196 L CA 2.077 56.908 54.840 -0.015 0.000 0.760 196 L CB -1.628 40.427 42.059 -0.006 0.000 0.889 196 L HN 0.141 nan 8.230 nan 0.000 0.433 197 P HA -0.123 nan 4.420 nan 0.000 0.229 197 P C 1.544 178.887 177.300 0.072 0.000 1.150 197 P CA 1.693 64.822 63.100 0.048 0.000 0.765 197 P CB -0.194 31.559 31.700 0.089 0.000 0.783 198 L N -1.168 120.091 121.223 0.059 0.000 2.418 198 L HA 0.469 4.810 4.340 0.001 0.000 0.218 198 L C 2.327 179.230 176.870 0.055 0.000 1.125 198 L CA 1.799 56.681 54.840 0.071 0.000 0.835 198 L CB -1.622 40.476 42.059 0.065 0.000 0.953 198 L HN 0.199 nan 8.230 nan 0.000 0.454 199 A N -1.578 121.272 122.820 0.049 0.000 2.419 199 A HA 0.611 4.932 4.320 0.001 0.000 0.233 199 A C 0.650 178.264 177.584 0.049 0.000 1.217 199 A CA 0.007 52.076 52.037 0.052 0.000 0.944 199 A CB 0.423 19.460 19.000 0.061 0.000 1.025 199 A HN 0.496 nan 8.150 nan 0.000 0.524 200 I N 0.322 120.917 120.570 0.042 0.000 2.478 200 I HA 0.552 4.723 4.170 0.001 0.000 0.287 200 I C 0.194 176.323 176.117 0.021 0.000 1.042 200 I CA -0.391 60.928 61.300 0.031 0.000 1.067 200 I CB 2.022 40.041 38.000 0.032 0.000 1.233 200 I HN 0.154 nan 8.210 nan 0.000 0.431 201 K N 3.664 124.070 120.400 0.008 0.000 2.208 201 K HA 0.535 4.856 4.320 0.001 0.000 0.241 201 K C 0.418 177.002 176.600 -0.027 0.000 1.087 201 K CA -0.418 55.866 56.287 -0.005 0.000 0.883 201 K CB 0.572 33.073 32.500 0.000 0.000 1.360 201 K HN 0.481 nan 8.250 nan 0.000 0.496 202 Q N 0.021 119.796 119.800 -0.042 0.000 1.942 202 Q HA -0.049 4.292 4.340 0.001 0.000 0.203 202 Q C 2.060 178.033 176.000 -0.045 0.000 0.987 202 Q CA 2.464 58.231 55.803 -0.061 0.000 0.844 202 Q CB -0.773 27.924 28.738 -0.069 0.000 0.911 202 Q HN 0.974 nan 8.270 nan 0.000 0.423 203 G N 0.684 109.464 108.800 -0.033 0.000 2.843 203 G HA2 -0.155 3.805 3.960 0.001 0.000 0.205 203 G HA3 -0.155 3.805 3.960 0.001 0.000 0.205 203 G C 0.282 175.171 174.900 -0.017 0.000 1.160 203 G CA 0.608 45.693 45.100 -0.025 0.000 0.819 203 G HN 0.265 nan 8.290 nan 0.000 0.516 204 D N -0.824 119.566 120.400 -0.017 0.000 2.259 204 D HA 0.098 4.739 4.640 0.001 0.000 0.216 204 D C 1.634 177.927 176.300 -0.011 0.000 0.961 204 D CA 0.735 54.730 54.000 -0.008 0.000 0.878 204 D CB 0.342 41.141 40.800 -0.001 0.000 1.009 204 D HN 0.293 nan 8.370 nan 0.000 0.490 205 V N -1.315 118.588 119.914 -0.018 0.000 3.177 205 V HA 0.514 4.635 4.120 0.001 0.000 0.319 205 V C 1.218 177.300 176.094 -0.021 0.000 1.125 205 V CA -0.247 62.043 62.300 -0.018 0.000 1.029 205 V CB 1.519 33.333 31.823 -0.016 0.000 1.119 205 V HN 0.049 nan 8.190 nan 0.000 0.452 206 S N 0.101 115.791 115.700 -0.016 0.000 2.478 206 S HA 0.092 4.563 4.470 0.001 0.000 0.222 206 S C 0.825 175.415 174.600 -0.016 0.000 1.008 206 S CA 0.641 58.832 58.200 -0.015 0.000 0.928 206 S CB -0.423 62.771 63.200 -0.009 0.000 0.781 206 S HN 1.481 nan 8.310 nan 0.000 0.518 207 V N -0.897 119.010 119.914 -0.013 0.000 3.556 207 V HA 0.518 4.639 4.120 0.001 0.000 0.292 207 V C 0.135 176.198 176.094 -0.052 0.000 1.030 207 V CA -1.162 61.133 62.300 -0.008 0.000 1.009 207 V CB 0.343 32.180 31.823 0.023 0.000 1.242 207 V HN 0.125 nan 8.190 nan 0.000 0.431 208 E N 0.550 120.709 120.200 -0.068 0.000 2.259 208 E HA 0.406 4.756 4.350 0.001 0.000 0.281 208 E C -1.022 175.356 176.600 -0.371 0.000 1.027 208 E CA -0.244 56.000 56.400 -0.261 0.000 0.838 208 E CB 1.768 31.277 29.700 -0.319 0.000 1.066 208 E HN 0.567 nan 8.360 nan 0.000 0.401 209 V N 5.032 124.684 119.914 -0.436 0.000 2.383 209 V HA 0.252 4.373 4.120 0.001 0.000 0.275 209 V C -0.363 175.462 176.094 -0.448 0.000 1.036 209 V CA -0.388 61.735 62.300 -0.295 0.000 0.889 209 V CB 0.011 31.745 31.823 -0.148 0.000 0.985 209 V HN 0.442 nan 8.190 nan 0.000 0.459 210 F N 2.745 122.701 119.950 0.009 0.000 2.347 210 F HA 0.354 4.882 4.527 0.001 0.000 0.366 210 F C 0.458 176.273 175.800 0.025 0.000 1.107 210 F CA -0.673 57.336 58.000 0.014 0.000 1.058 210 F CB 1.223 40.228 39.000 0.009 0.000 1.236 210 F HN 0.397 nan 8.300 nan 0.000 0.456 211 D N 2.331 122.831 120.400 0.166 0.000 2.402 211 D HA 0.015 4.656 4.640 0.001 0.000 0.235 211 D C 1.265 177.653 176.300 0.147 0.000 1.226 211 D CA 0.427 54.509 54.000 0.137 0.000 0.918 211 D CB 1.277 42.155 40.800 0.130 0.000 1.043 211 D HN 0.510 nan 8.370 nan 0.000 0.506 212 S N 3.093 118.872 115.700 0.132 0.000 2.372 212 S HA -0.273 4.198 4.470 0.001 0.000 0.227 212 S C 1.850 176.517 174.600 0.112 0.000 1.044 212 S CA 1.847 60.119 58.200 0.119 0.000 1.050 212 S CB 0.069 63.332 63.200 0.105 0.000 0.901 212 S HN 0.632 nan 8.310 nan 0.000 0.447 213 A N 0.658 123.528 122.820 0.085 0.000 1.897 213 A HA -0.023 4.298 4.320 0.001 0.000 0.215 213 A C 2.107 179.636 177.584 -0.092 0.000 1.181 213 A CA 1.504 53.510 52.037 -0.052 0.000 0.620 213 A CB -0.726 18.272 19.000 -0.004 0.000 0.821 213 A HN 0.699 nan 8.150 nan 0.000 0.443 214 E N 0.046 120.285 120.200 0.066 0.000 2.077 214 E HA -0.166 4.184 4.350 0.001 0.000 0.193 214 E C 1.902 178.535 176.600 0.055 0.000 0.989 214 E CA 1.296 57.713 56.400 0.030 0.000 0.800 214 E CB -0.200 29.536 29.700 0.061 0.000 0.746 214 E HN 0.666 nan 8.360 nan 0.000 0.452 215 I N 0.200 120.831 120.570 0.102 0.000 2.286 215 I HA -0.277 3.894 4.170 0.001 0.000 0.248 215 I C 2.591 178.814 176.117 0.177 0.000 1.115 215 I CA 1.214 62.590 61.300 0.127 0.000 1.392 215 I CB -0.492 37.593 38.000 0.142 0.000 1.065 215 I HN 0.293 nan 8.210 nan 0.000 0.418 216 H N 0.310 119.416 119.070 0.061 0.000 2.326 216 H HA -0.232 4.325 4.556 0.001 0.000 0.301 216 H C 2.330 177.745 175.328 0.144 0.000 1.081 216 H CA 1.561 57.683 56.048 0.124 0.000 1.334 216 H CB 0.212 30.098 29.762 0.206 0.000 1.385 216 H HN 0.139 nan 8.280 nan 0.000 0.504 217 M N 0.937 120.604 119.600 0.111 0.000 2.229 217 M HA -0.106 4.375 4.480 0.001 0.000 0.264 217 M C 2.147 178.517 176.300 0.117 0.000 1.063 217 M CA 1.338 56.690 55.300 0.087 0.000 1.114 217 M CB -0.059 32.570 32.600 0.048 0.000 1.387 217 M HN 0.154 nan 8.290 nan 0.000 0.420 218 R N -0.537 120.023 120.500 0.101 0.000 2.096 218 R HA -0.155 4.186 4.340 0.001 0.000 0.235 218 R C 2.199 178.564 176.300 0.108 0.000 1.127 218 R CA 1.372 57.525 56.100 0.089 0.000 0.968 218 R CB -0.614 29.723 30.300 0.061 0.000 0.861 218 R HN 0.215 nan 8.270 nan 0.000 0.440 219 K N 1.647 122.126 120.400 0.131 0.000 1.991 219 K HA -0.097 4.224 4.320 0.001 0.000 0.212 219 K C 2.002 178.684 176.600 0.137 0.000 1.049 219 K CA 1.368 57.737 56.287 0.136 0.000 0.932 219 K CB -0.627 31.982 32.500 0.180 0.000 0.717 219 K HN 0.067 nan 8.250 nan 0.000 0.441 220 L N 0.181 121.487 121.223 0.139 0.000 1.997 220 L HA -0.251 4.090 4.340 0.001 0.000 0.216 220 L C 2.463 179.422 176.870 0.149 0.000 1.074 220 L CA 1.765 56.679 54.840 0.124 0.000 0.763 220 L CB -0.399 41.715 42.059 0.092 0.000 0.890 220 L HN 0.239 nan 8.230 nan 0.000 0.434 221 I N -0.608 120.071 120.570 0.181 0.000 2.315 221 I HA -0.252 3.919 4.170 0.001 0.000 0.248 221 I C 3.054 179.305 176.117 0.223 0.000 1.117 221 I CA 1.391 62.833 61.300 0.236 0.000 1.404 221 I CB -0.594 37.573 38.000 0.278 0.000 1.071 221 I HN 0.359 nan 8.210 nan 0.000 0.419 222 E N 1.271 121.566 120.200 0.159 0.000 2.031 222 E HA -0.186 4.164 4.350 0.001 0.000 0.193 222 E C 2.042 178.714 176.600 0.121 0.000 0.994 222 E CA 1.327 57.802 56.400 0.125 0.000 0.800 222 E CB -1.089 28.660 29.700 0.081 0.000 0.752 222 E HN 0.497 nan 8.360 nan 0.000 0.447 223 L N -0.168 121.122 121.223 0.111 0.000 2.191 223 L HA -0.053 4.287 4.340 0.001 0.000 0.212 223 L C 2.936 179.867 176.870 0.102 0.000 1.103 223 L CA 1.036 55.934 54.840 0.097 0.000 0.769 223 L CB -0.178 41.937 42.059 0.093 0.000 0.908 223 L HN 0.461 nan 8.230 nan 0.000 0.438 224 A N -1.577 121.316 122.820 0.123 0.000 2.123 224 A HA -0.028 4.292 4.320 0.001 0.000 0.214 224 A C 2.263 179.926 177.584 0.132 0.000 1.152 224 A CA 1.019 53.128 52.037 0.119 0.000 0.728 224 A CB -0.113 18.965 19.000 0.129 0.000 0.814 224 A HN 0.312 nan 8.150 nan 0.000 0.464 225 S N 0.136 115.935 115.700 0.166 0.000 2.575 225 S HA 0.066 4.537 4.470 0.001 0.000 0.215 225 S C 0.742 175.420 174.600 0.130 0.000 0.966 225 S CA 0.141 58.454 58.200 0.188 0.000 0.911 225 S CB -0.118 63.276 63.200 0.324 0.000 0.780 225 S HN 0.864 nan 8.310 nan 0.000 0.514 226 E N 0.000 120.260 120.200 0.100 0.000 2.725 226 E HA 0.000 4.351 4.350 0.001 0.000 0.291 226 E CA 0.000 56.443 56.400 0.072 0.000 0.976 226 E CB 0.000 29.737 29.700 0.061 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440