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 1pre_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN HSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDSDTP QSGYDVTLRY DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LAAXXXXXXX XXXXXXXXXL RLEIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.503 176.600 -0.161 0.000 1.382 2 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 2 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 3 P HA 0.288 nan 4.420 nan 0.000 0.281 3 P C 0.122 177.109 177.300 -0.521 0.000 1.249 3 P CA -0.545 62.323 63.100 -0.386 0.000 0.810 3 P CB 1.330 32.769 31.700 -0.434 0.000 1.008 4 V N 0.225 119.869 119.914 -0.450 0.000 2.583 4 V HA 0.305 4.425 4.120 -0.001 0.000 0.287 4 V C -0.865 175.011 176.094 -0.363 0.000 1.051 4 V CA -0.610 61.376 62.300 -0.524 0.000 1.010 4 V CB -0.134 31.274 31.823 -0.691 0.000 0.988 4 V HN 0.345 nan 8.190 nan 0.000 0.478 5 Y N 5.433 125.778 120.300 0.075 0.000 2.335 5 Y HA 0.461 5.011 4.550 -0.000 0.000 0.339 5 Y C -1.636 174.342 175.900 0.129 0.000 0.987 5 Y CA -2.141 56.022 58.100 0.105 0.000 1.140 5 Y CB 1.736 40.281 38.460 0.141 0.000 1.173 5 Y HN 0.495 nan 8.280 nan 0.000 0.486 6 P HA -0.141 nan 4.420 nan 0.000 0.220 6 P C 0.750 178.118 177.300 0.114 0.000 1.148 6 P CA 1.427 64.570 63.100 0.071 0.000 0.803 6 P CB 0.280 31.969 31.700 -0.019 0.000 0.782 7 D N -0.878 119.603 120.400 0.134 0.000 2.371 7 D HA -0.142 4.498 4.640 -0.001 0.000 0.221 7 D C 1.440 177.808 176.300 0.114 0.000 0.986 7 D CA 0.825 54.879 54.000 0.091 0.000 0.899 7 D CB -0.913 39.913 40.800 0.043 0.000 0.902 7 D HN 0.254 nan 8.370 nan 0.000 0.530 8 Q N -0.277 119.630 119.800 0.177 0.000 2.282 8 Q HA 0.246 4.586 4.340 -0.001 0.000 0.206 8 Q C 0.367 176.494 176.000 0.212 0.000 0.878 8 Q CA -0.263 55.617 55.803 0.128 0.000 0.944 8 Q CB 0.820 29.566 28.738 0.014 0.000 1.100 8 Q HN 0.322 nan 8.270 nan 0.000 0.509 9 L N 1.179 122.588 121.223 0.310 0.000 2.461 9 L HA 0.199 4.538 4.340 -0.001 0.000 0.272 9 L C 0.094 177.210 176.870 0.409 0.000 1.197 9 L CA 0.194 55.277 54.840 0.406 0.000 0.836 9 L CB 0.348 42.523 42.059 0.193 0.000 1.105 9 L HN -0.073 nan 8.230 nan 0.000 0.477 10 R N 1.987 122.767 120.500 0.467 0.000 2.564 10 R HA 0.500 4.840 4.340 -0.001 0.000 0.284 10 R C -1.612 174.646 176.300 -0.071 0.000 1.031 10 R CA -0.617 55.537 56.100 0.090 0.000 0.904 10 R CB 1.549 31.706 30.300 -0.239 0.000 1.199 10 R HN 0.431 nan 8.270 nan 0.000 0.443 11 L N 4.935 125.921 121.223 -0.396 0.000 2.264 11 L HA 0.574 4.914 4.340 -0.001 0.000 0.289 11 L C -1.564 174.907 176.870 -0.665 0.000 1.044 11 L CA 0.171 54.629 54.840 -0.638 0.000 0.807 11 L CB 0.462 41.925 42.059 -0.993 0.000 1.192 11 L HN 0.531 nan 8.230 nan 0.000 0.425 12 F N 2.361 122.169 119.950 -0.237 0.000 2.450 12 F HA 0.431 4.958 4.527 -0.001 0.000 0.332 12 F C 0.672 176.383 175.800 -0.149 0.000 1.093 12 F CA -0.535 57.359 58.000 -0.176 0.000 1.003 12 F CB 1.945 40.864 39.000 -0.135 0.000 1.151 12 F HN 0.535 nan 8.300 nan 0.000 0.474 13 S N 3.398 119.126 115.700 0.047 0.000 2.891 13 S HA 0.524 4.994 4.470 -0.001 0.000 0.186 13 S C -0.451 174.169 174.600 0.034 0.000 1.401 13 S CA -0.526 57.678 58.200 0.006 0.000 1.035 13 S CB -0.712 62.471 63.200 -0.028 0.000 1.293 13 S HN 0.656 nan 8.310 nan 0.000 0.493 14 L N 1.298 122.547 121.223 0.044 0.000 3.347 14 L HA 0.623 4.962 4.340 -0.001 0.000 0.306 14 L C 0.887 177.762 176.870 0.008 0.000 1.301 14 L CA -0.312 54.541 54.840 0.022 0.000 0.985 14 L CB -0.081 41.989 42.059 0.017 0.000 1.400 14 L HN 0.804 nan 8.230 nan 0.000 0.601 15 G N 0.008 108.813 108.800 0.009 0.000 2.685 15 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.387 15 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.387 15 G C -0.709 174.197 174.900 0.010 0.000 1.324 15 G CA -0.883 44.220 45.100 0.005 0.000 0.878 15 G HN 0.084 nan 8.290 nan 0.000 0.527 16 Q N 0.671 120.476 119.800 0.009 0.000 2.247 16 Q HA 0.365 4.704 4.340 -0.001 0.000 0.288 16 Q C 1.570 177.583 176.000 0.022 0.000 1.079 16 Q CA 1.585 57.397 55.803 0.016 0.000 0.932 16 Q CB 0.342 29.086 28.738 0.010 0.000 1.133 16 Q HN 2.402 nan 8.270 nan 0.000 0.377 17 G N 2.464 111.287 108.800 0.039 0.000 2.296 17 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.282 17 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.282 17 G C 0.082 175.001 174.900 0.030 0.000 1.014 17 G CA 0.297 45.428 45.100 0.051 0.000 0.812 17 G HN 0.457 nan 8.290 nan 0.000 0.508 18 V N 0.317 120.241 119.914 0.016 0.000 2.350 18 V HA 0.500 4.620 4.120 -0.001 0.000 0.276 18 V C 0.675 176.734 176.094 -0.057 0.000 1.028 18 V CA -0.603 61.684 62.300 -0.023 0.000 0.860 18 V CB 1.248 33.057 31.823 -0.024 0.000 0.990 18 V HN 0.423 nan 8.190 nan 0.000 0.453 19 c N 3.946 122.456 118.600 -0.150 0.000 2.486 19 c HA 0.788 5.358 4.570 -0.001 0.000 0.348 19 c C 1.274 174.838 174.090 -0.877 0.000 1.203 19 c CA -0.482 55.599 56.329 -0.413 0.000 1.911 19 c CB 1.456 43.866 42.510 -0.166 0.000 2.340 19 c HN 1.012 nan 8.230 nan 0.000 0.511 20 G N 0.542 108.001 108.800 -2.235 0.000 2.590 20 G HA2 0.291 4.251 3.960 -0.001 0.000 0.276 20 G HA3 0.291 4.251 3.960 -0.001 0.000 0.276 20 G C -0.546 174.078 174.900 -0.460 0.000 1.337 20 G CA 0.062 44.406 45.100 -1.261 0.000 1.030 20 G HN 0.881 nan 8.290 nan 0.000 0.534 21 D N -1.711 118.591 120.400 -0.163 0.000 2.302 21 D HA 0.280 4.920 4.640 -0.001 0.000 0.248 21 D C 0.470 176.822 176.300 0.087 0.000 1.094 21 D CA -0.321 53.663 54.000 -0.028 0.000 0.897 21 D CB 0.616 41.410 40.800 -0.010 0.000 1.200 21 D HN 0.201 nan 8.370 nan 0.000 0.429 22 K N 0.761 121.189 120.400 0.047 0.000 3.281 22 K HA -0.205 4.114 4.320 -0.001 0.000 0.295 22 K C -1.514 175.069 176.600 -0.029 0.000 1.233 22 K CA 0.738 57.036 56.287 0.017 0.000 0.866 22 K CB -2.303 30.201 32.500 0.006 0.000 1.265 22 K HN 0.571 nan 8.250 nan 0.000 0.482 23 Y N -0.300 119.967 120.300 -0.055 0.000 2.545 23 Y HA 0.669 5.218 4.550 -0.001 0.000 0.348 23 Y C 0.560 176.452 175.900 -0.013 0.000 1.002 23 Y CA -1.064 57.030 58.100 -0.010 0.000 1.039 23 Y CB 1.599 40.067 38.460 0.012 0.000 1.271 23 Y HN 0.041 nan 8.280 nan 0.000 0.467 24 R N 2.088 122.710 120.500 0.204 0.000 2.740 24 R HA 0.603 4.943 4.340 -0.001 0.000 0.273 24 R C -3.695 172.737 176.300 0.219 0.000 0.998 24 R CA -2.629 53.561 56.100 0.151 0.000 0.900 24 R CB 1.316 31.676 30.300 0.101 0.000 1.223 24 R HN 0.288 nan 8.270 nan 0.000 0.466 25 P HA 0.068 nan 4.420 nan 0.000 0.268 25 P C -0.294 177.122 177.300 0.194 0.000 1.205 25 P CA -0.391 62.831 63.100 0.202 0.000 0.771 25 P CB 0.513 32.304 31.700 0.153 0.000 0.858 26 V N 3.732 123.778 119.914 0.220 0.000 2.555 26 V HA 0.088 4.208 4.120 -0.001 0.000 0.286 26 V C 1.008 177.148 176.094 0.077 0.000 1.044 26 V CA -0.110 62.269 62.300 0.132 0.000 1.026 26 V CB 0.137 32.048 31.823 0.147 0.000 0.981 26 V HN 0.686 nan 8.190 nan 0.000 0.480 27 N N 5.028 123.731 118.700 0.005 0.000 2.405 27 N HA 0.277 5.017 4.740 -0.001 0.000 0.269 27 N C 0.831 176.278 175.510 -0.105 0.000 1.249 27 N CA -0.620 52.413 53.050 -0.028 0.000 0.974 27 N CB 0.529 38.991 38.487 -0.043 0.000 1.204 27 N HN 0.426 nan 8.380 nan 0.000 0.565 28 R N -0.288 120.076 120.500 -0.227 0.000 2.073 28 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 28 R C 1.615 177.762 176.300 -0.255 0.000 1.134 28 R CA 1.627 57.530 56.100 -0.328 0.000 0.952 28 R CB -0.592 29.308 30.300 -0.666 0.000 0.850 28 R HN 0.686 nan 8.270 nan 0.000 0.433 29 E N 1.083 121.142 120.200 -0.235 0.000 2.118 29 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 29 E C 1.941 178.440 176.600 -0.169 0.000 0.992 29 E CA 1.590 57.878 56.400 -0.187 0.000 0.804 29 E CB -0.017 29.588 29.700 -0.158 0.000 0.741 29 E HN 0.492 nan 8.360 nan 0.000 0.458 30 E N 0.732 120.831 120.200 -0.168 0.000 2.046 30 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 30 E C 2.206 178.695 176.600 -0.185 0.000 0.982 30 E CA 0.801 57.087 56.400 -0.189 0.000 0.800 30 E CB -0.174 29.397 29.700 -0.214 0.000 0.756 30 E HN 0.238 nan 8.360 nan 0.000 0.449 31 A N 1.646 124.370 122.820 -0.161 0.000 1.978 31 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 31 A C 2.170 179.665 177.584 -0.149 0.000 1.170 31 A CA 1.309 53.253 52.037 -0.155 0.000 0.636 31 A CB -0.352 18.586 19.000 -0.104 0.000 0.810 31 A HN 0.121 nan 8.150 nan 0.000 0.448 32 Q N 0.175 119.887 119.800 -0.148 0.000 2.050 32 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 32 Q C 2.483 178.408 176.000 -0.125 0.000 0.980 32 Q CA 1.958 57.683 55.803 -0.131 0.000 0.840 32 Q CB -0.664 27.992 28.738 -0.137 0.000 0.898 32 Q HN 0.834 nan 8.270 nan 0.000 0.424 33 S N -0.707 114.910 115.700 -0.138 0.000 2.547 33 S HA -0.018 4.452 4.470 -0.001 0.000 0.235 33 S C 1.375 175.893 174.600 -0.136 0.000 0.980 33 S CA 0.670 58.791 58.200 -0.133 0.000 0.941 33 S CB 0.141 63.253 63.200 -0.147 0.000 0.763 33 S HN 0.102 nan 8.310 nan 0.000 0.532 34 V N 0.373 120.198 119.914 -0.148 0.000 3.172 34 V HA 0.299 4.418 4.120 -0.001 0.000 0.343 34 V C 1.616 177.620 176.094 -0.150 0.000 1.429 34 V CA -0.568 61.642 62.300 -0.149 0.000 1.149 34 V CB 0.432 32.145 31.823 -0.183 0.000 1.106 34 V HN 0.275 nan 8.190 nan 0.000 0.526 35 K N 1.407 121.731 120.400 -0.127 0.000 2.044 35 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 35 K C 2.075 178.618 176.600 -0.096 0.000 1.049 35 K CA 2.161 58.382 56.287 -0.110 0.000 0.927 35 K CB -0.043 32.410 32.500 -0.079 0.000 0.713 35 K HN 0.558 nan 8.250 nan 0.000 0.443 36 S N 0.989 116.640 115.700 -0.083 0.000 2.382 36 S HA -0.121 4.348 4.470 -0.001 0.000 0.228 36 S C 1.591 176.145 174.600 -0.077 0.000 1.027 36 S CA 1.663 59.822 58.200 -0.068 0.000 0.991 36 S CB -0.389 62.776 63.200 -0.058 0.000 0.823 36 S HN 0.428 nan 8.310 nan 0.000 0.469 37 N N 1.246 119.887 118.700 -0.099 0.000 2.171 37 N HA 0.148 4.887 4.740 -0.001 0.000 0.184 37 N C 1.626 177.043 175.510 -0.154 0.000 1.021 37 N CA 0.974 53.959 53.050 -0.108 0.000 0.854 37 N CB -0.250 38.169 38.487 -0.113 0.000 0.994 37 N HN 0.323 nan 8.380 nan 0.000 0.426 38 I N -0.003 120.431 120.570 -0.228 0.000 2.252 38 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 38 I C 1.757 177.778 176.117 -0.160 0.000 1.102 38 I CA 0.774 61.856 61.300 -0.364 0.000 1.385 38 I CB -0.239 37.438 38.000 -0.539 0.000 1.064 38 I HN -0.002 nan 8.210 nan 0.000 0.414 39 V N 1.168 121.038 119.914 -0.075 0.000 2.407 39 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 39 V C 2.515 178.615 176.094 0.009 0.000 1.055 39 V CA 2.060 64.363 62.300 0.006 0.000 1.049 39 V CB -1.356 30.465 31.823 -0.003 0.000 0.662 39 V HN 0.581 nan 8.190 nan 0.000 0.455 40 G N -0.949 107.838 108.800 -0.023 0.000 2.625 40 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.214 40 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.214 40 G C 1.246 176.152 174.900 0.010 0.000 1.132 40 G CA 0.323 45.412 45.100 -0.017 0.000 0.782 40 G HN 0.497 nan 8.290 nan 0.000 0.538 41 M N 0.211 119.836 119.600 0.041 0.000 2.404 41 M HA 0.403 4.882 4.480 -0.001 0.000 0.271 41 M C 0.015 176.435 176.300 0.200 0.000 1.128 41 M CA 0.184 55.550 55.300 0.111 0.000 0.982 41 M CB 0.383 33.053 32.600 0.116 0.000 1.445 41 M HN 0.106 nan 8.290 nan 0.000 0.495 42 M N -0.610 119.087 119.600 0.162 0.000 2.664 42 M HA 0.585 5.065 4.480 -0.001 0.000 0.314 42 M C 0.467 176.809 176.300 0.070 0.000 1.200 42 M CA -0.852 54.548 55.300 0.167 0.000 0.916 42 M CB 1.417 34.147 32.600 0.218 0.000 1.717 42 M HN 0.047 nan 8.290 nan 0.000 0.470 43 G N 0.357 109.192 108.800 0.058 0.000 2.467 43 G HA2 0.153 4.113 3.960 -0.001 0.000 0.257 43 G HA3 0.153 4.113 3.960 -0.001 0.000 0.257 43 G C 0.372 175.256 174.900 -0.027 0.000 1.227 43 G CA -0.260 44.848 45.100 0.013 0.000 0.835 43 G HN 0.985 nan 8.290 nan 0.000 0.556 44 Q N 1.027 120.736 119.800 -0.152 0.000 2.084 44 Q HA -0.224 4.116 4.340 -0.001 0.000 0.215 44 Q C 1.017 176.718 176.000 -0.497 0.000 1.020 44 Q CA 2.428 57.975 55.803 -0.427 0.000 0.887 44 Q CB -0.158 28.176 28.738 -0.673 0.000 0.975 44 Q HN 0.765 nan 8.270 nan 0.000 0.413 45 W N 0.857 122.134 121.300 -0.037 0.000 3.015 45 W HA 0.314 4.974 4.660 -0.001 0.000 0.429 45 W C 0.086 176.721 176.519 0.193 0.000 0.976 45 W CA -1.005 56.315 57.345 -0.042 0.000 2.086 45 W CB 0.338 29.724 29.460 -0.124 0.000 1.125 45 W HN 0.228 nan 8.180 nan 0.000 0.721 46 Q N 1.465 121.441 119.800 0.293 0.000 2.373 46 Q HA 0.381 4.721 4.340 -0.001 0.000 0.255 46 Q C -0.504 175.656 176.000 0.266 0.000 0.980 46 Q CA 0.375 56.318 55.803 0.234 0.000 0.882 46 Q CB 0.774 29.598 28.738 0.144 0.000 1.249 46 Q HN 0.226 nan 8.270 nan 0.000 0.438 47 I N 2.475 123.153 120.570 0.180 0.000 2.468 47 I HA 0.247 4.416 4.170 -0.001 0.000 0.284 47 I C -1.002 175.167 176.117 0.088 0.000 1.038 47 I CA -0.323 61.058 61.300 0.134 0.000 1.083 47 I CB 2.101 40.149 38.000 0.080 0.000 1.223 47 I HN 0.465 nan 8.210 nan 0.000 0.443 48 S N 3.149 118.917 115.700 0.113 0.000 2.536 48 S HA 0.664 5.134 4.470 -0.001 0.000 0.298 48 S C 0.150 174.821 174.600 0.118 0.000 1.083 48 S CA -0.722 57.504 58.200 0.044 0.000 0.995 48 S CB 2.032 65.177 63.200 -0.091 0.000 1.058 48 S HN 0.729 nan 8.310 nan 0.000 0.488 49 G N 1.455 110.304 108.800 0.083 0.000 2.432 49 G HA2 0.534 4.494 3.960 -0.001 0.000 0.257 49 G HA3 0.534 4.494 3.960 -0.001 0.000 0.257 49 G C -0.612 174.414 174.900 0.211 0.000 1.238 49 G CA -0.288 44.892 45.100 0.135 0.000 0.838 49 G HN 0.549 nan 8.290 nan 0.000 0.547 50 L N 0.875 122.236 121.223 0.231 0.000 2.271 50 L HA 0.720 5.060 4.340 -0.001 0.000 0.265 50 L C 1.007 178.005 176.870 0.214 0.000 1.013 50 L CA -1.231 53.753 54.840 0.240 0.000 0.820 50 L CB 1.473 43.667 42.059 0.225 0.000 1.352 50 L HN 0.624 nan 8.230 nan 0.000 0.443 51 A N 0.004 122.935 122.820 0.184 0.000 2.409 51 A HA 0.183 4.503 4.320 -0.001 0.000 0.246 51 A C 0.575 178.303 177.584 0.240 0.000 1.099 51 A CA 0.031 52.169 52.037 0.169 0.000 0.789 51 A CB -0.287 18.789 19.000 0.126 0.000 1.053 51 A HN 0.925 nan 8.150 nan 0.000 0.503 52 N N -1.016 117.799 118.700 0.192 0.000 2.681 52 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 52 N C 0.643 176.244 175.510 0.151 0.000 1.133 52 N CA 2.801 55.965 53.050 0.190 0.000 0.732 52 N CB -1.572 37.059 38.487 0.241 0.000 1.107 52 N HN 2.154 nan 8.380 nan 0.000 0.559 53 G N -2.601 106.262 108.800 0.106 0.000 2.255 53 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.239 53 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.239 53 G C -0.387 174.378 174.900 -0.224 0.000 1.083 53 G CA 0.027 45.095 45.100 -0.053 0.000 0.826 53 G HN 0.338 nan 8.290 nan 0.000 0.493 54 W N -1.562 119.753 121.300 0.025 0.000 2.781 54 W HA 0.762 5.421 4.660 -0.001 0.000 0.345 54 W C 0.018 176.561 176.519 0.039 0.000 1.085 54 W CA -1.075 56.285 57.345 0.025 0.000 1.198 54 W CB 2.168 31.643 29.460 0.025 0.000 1.423 54 W HN 0.222 nan 8.180 nan 0.000 0.532 55 V N 3.063 123.153 119.914 0.293 0.000 3.130 55 V HA 0.565 4.684 4.120 -0.001 0.000 0.310 55 V C -1.155 175.058 176.094 0.198 0.000 1.158 55 V CA -1.400 61.017 62.300 0.193 0.000 1.029 55 V CB 2.541 34.421 31.823 0.096 0.000 1.057 55 V HN 0.461 nan 8.190 nan 0.000 0.436 56 I N 2.514 123.199 120.570 0.191 0.000 2.545 56 I HA 0.614 4.783 4.170 -0.001 0.000 0.292 56 I C -0.844 175.373 176.117 0.166 0.000 1.040 56 I CA -0.564 60.838 61.300 0.171 0.000 1.068 56 I CB 1.819 39.919 38.000 0.167 0.000 1.251 56 I HN 0.646 nan 8.210 nan 0.000 0.424 57 M N 5.307 124.990 119.600 0.139 0.000 2.537 57 M HA 0.483 4.963 4.480 -0.001 0.000 0.324 57 M C 0.727 177.176 176.300 0.248 0.000 1.187 57 M CA -0.451 54.956 55.300 0.179 0.000 0.993 57 M CB 1.680 34.298 32.600 0.030 0.000 1.666 57 M HN 0.716 nan 8.290 nan 0.000 0.461 58 G N 1.407 110.394 108.800 0.312 0.000 2.846 58 G HA2 0.069 4.028 3.960 -0.001 0.000 0.257 58 G HA3 0.069 4.028 3.960 -0.001 0.000 0.257 58 G C -1.910 173.042 174.900 0.085 0.000 1.253 58 G CA -0.855 44.350 45.100 0.175 0.000 0.918 58 G HN 0.515 nan 8.290 nan 0.000 0.597 59 P HA -0.027 nan 4.420 nan 0.000 0.220 59 P C 1.836 179.012 177.300 -0.208 0.000 1.152 59 P CA 1.432 64.474 63.100 -0.096 0.000 0.812 59 P CB -0.091 31.542 31.700 -0.111 0.000 0.792 60 G N -1.511 106.990 108.800 -0.500 0.000 2.498 60 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 60 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 60 G C 0.563 175.187 174.900 -0.461 0.000 1.119 60 G CA 0.404 44.939 45.100 -0.942 0.000 0.766 60 G HN 0.250 nan 8.290 nan 0.000 0.552 61 Y N -0.571 119.713 120.300 -0.026 0.000 2.681 61 Y HA 0.304 4.854 4.550 -0.001 0.000 0.267 61 Y C 1.198 177.143 175.900 0.076 0.000 1.166 61 Y CA -1.183 57.016 58.100 0.164 0.000 1.209 61 Y CB -0.419 38.166 38.460 0.208 0.000 1.161 61 Y HN 0.261 nan 8.280 nan 0.000 0.534 62 N N 0.270 119.052 118.700 0.136 0.000 2.753 62 N HA -0.221 4.519 4.740 -0.001 0.000 0.251 62 N C 0.943 176.502 175.510 0.081 0.000 1.097 62 N CA 0.530 53.629 53.050 0.082 0.000 0.786 62 N CB -0.770 37.773 38.487 0.092 0.000 1.137 62 N HN 0.716 nan 8.380 nan 0.000 0.566 63 G N 0.805 109.671 108.800 0.109 0.000 2.246 63 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.273 63 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.273 63 G C -0.277 174.670 174.900 0.078 0.000 1.055 63 G CA 0.760 45.910 45.100 0.083 0.000 0.851 63 G HN 0.667 nan 8.290 nan 0.000 0.500 64 E N -0.923 119.338 120.200 0.101 0.000 2.354 64 E HA 0.483 4.833 4.350 -0.001 0.000 0.269 64 E C 0.211 176.862 176.600 0.085 0.000 1.036 64 E CA -0.582 55.867 56.400 0.082 0.000 0.876 64 E CB 0.508 30.256 29.700 0.080 0.000 1.009 64 E HN 0.317 nan 8.360 nan 0.000 0.416 65 I N 4.764 125.392 120.570 0.095 0.000 2.354 65 I HA 0.207 4.377 4.170 -0.001 0.000 0.286 65 I C -0.627 175.640 176.117 0.251 0.000 1.007 65 I CA -0.264 61.123 61.300 0.145 0.000 1.167 65 I CB 0.891 38.934 38.000 0.072 0.000 1.320 65 I HN 0.392 nan 8.210 nan 0.000 0.458 66 K N 5.943 126.512 120.400 0.282 0.000 2.439 66 K HA 0.746 5.066 4.320 -0.001 0.000 0.260 66 K C -3.029 173.649 176.600 0.130 0.000 1.032 66 K CA -2.213 54.249 56.287 0.291 0.000 0.882 66 K CB 0.394 32.962 32.500 0.112 0.000 1.420 66 K HN -0.048 nan 8.250 nan 0.000 0.455 67 P HA 0.183 nan 4.420 nan 0.000 0.262 67 P C -0.464 176.678 177.300 -0.263 0.000 1.182 67 P CA 0.425 63.164 63.100 -0.602 0.000 0.761 67 P CB 0.626 31.980 31.700 -0.577 0.000 0.795 68 G N 1.289 109.961 108.800 -0.213 0.000 2.340 68 G HA2 0.602 4.562 3.960 -0.001 0.000 0.299 68 G HA3 0.602 4.562 3.960 -0.001 0.000 0.299 68 G C -1.564 173.296 174.900 -0.068 0.000 1.291 68 G CA -0.478 44.559 45.100 -0.105 0.000 0.841 68 G HN 0.558 nan 8.290 nan 0.000 0.500 69 T N -2.806 111.727 114.554 -0.035 0.000 2.923 69 T HA 0.953 5.302 4.350 -0.001 0.000 0.311 69 T C -0.416 174.285 174.700 0.001 0.000 1.183 69 T CA 0.097 62.188 62.100 -0.015 0.000 1.020 69 T CB 1.685 70.538 68.868 -0.024 0.000 1.165 69 T HN 2.347 nan 8.240 nan 0.000 0.482 70 A N 0.814 123.642 122.820 0.013 0.000 2.609 70 A HA 0.781 5.101 4.320 -0.001 0.000 0.291 70 A C 0.628 178.216 177.584 0.008 0.000 1.096 70 A CA -0.628 51.416 52.037 0.012 0.000 0.684 70 A CB 1.056 20.068 19.000 0.020 0.000 1.282 70 A HN 0.855 nan 8.150 nan 0.000 0.412 71 S N 0.478 116.178 115.700 0.000 0.000 2.478 71 S HA 0.013 4.483 4.470 -0.001 0.000 0.222 71 S C 0.731 175.326 174.600 -0.008 0.000 1.008 71 S CA 0.581 58.779 58.200 -0.003 0.000 0.928 71 S CB -0.315 62.882 63.200 -0.005 0.000 0.781 71 S HN 0.846 nan 8.310 nan 0.000 0.518 72 N N 1.246 119.929 118.700 -0.027 0.000 2.417 72 N HA 0.332 5.072 4.740 -0.001 0.000 0.300 72 N C -1.307 174.165 175.510 -0.063 0.000 1.102 72 N CA -0.283 52.731 53.050 -0.060 0.000 0.886 72 N CB 1.566 39.980 38.487 -0.121 0.000 1.203 72 N HN -0.151 nan 8.380 nan 0.000 0.496 73 T N 0.353 114.880 114.554 -0.045 0.000 2.916 73 T HA 0.326 4.675 4.350 -0.001 0.000 0.292 73 T C -1.087 173.602 174.700 -0.019 0.000 1.055 73 T CA -0.494 61.616 62.100 0.016 0.000 1.009 73 T CB 1.212 70.147 68.868 0.111 0.000 1.118 73 T HN 0.491 nan 8.240 nan 0.000 0.497 74 W N 1.406 122.792 121.300 0.143 0.000 2.316 74 W HA 0.520 5.180 4.660 -0.000 0.000 0.308 74 W C -0.356 176.298 176.519 0.225 0.000 1.106 74 W CA -0.537 56.897 57.345 0.148 0.000 1.262 74 W CB 0.781 30.310 29.460 0.115 0.000 1.233 74 W HN 0.542 nan 8.180 nan 0.000 0.447 75 c N 3.685 122.656 118.600 0.618 0.000 2.529 75 c HA 0.521 5.090 4.570 -0.001 0.000 0.329 75 c C -0.803 173.729 174.090 0.737 0.000 1.194 75 c CA -0.887 55.821 56.329 0.633 0.000 1.779 75 c CB 0.879 43.820 42.510 0.717 0.000 2.322 75 c HN 0.497 nan 8.230 nan 0.000 0.500 76 Y N 1.784 122.360 120.300 0.461 0.000 2.462 76 Y HA 0.500 5.050 4.550 -0.000 0.000 0.346 76 Y C -2.506 173.435 175.900 0.068 0.000 0.976 76 Y CA -2.405 55.861 58.100 0.277 0.000 1.044 76 Y CB 1.468 40.014 38.460 0.143 0.000 1.230 76 Y HN 0.502 nan 8.280 nan 0.000 0.455 77 P HA -0.017 nan 4.420 nan 0.000 0.266 77 P C 0.244 177.319 177.300 -0.376 0.000 1.186 77 P CA 0.794 63.410 63.100 -0.808 0.000 0.767 77 P CB 0.672 31.920 31.700 -0.754 0.000 0.820 78 T N -0.553 113.826 114.554 -0.292 0.000 3.067 78 T HA -0.054 4.296 4.350 -0.001 0.000 0.261 78 T C 0.540 175.176 174.700 -0.108 0.000 1.110 78 T CA 0.789 62.818 62.100 -0.117 0.000 1.113 78 T CB -0.778 68.039 68.868 -0.085 0.000 0.917 78 T HN 0.583 nan 8.240 nan 0.000 0.499 79 N N 0.857 119.457 118.700 -0.166 0.000 2.723 79 N HA 0.296 5.036 4.740 -0.001 0.000 0.290 79 N C -3.076 172.330 175.510 -0.173 0.000 1.882 79 N CA -1.546 51.417 53.050 -0.146 0.000 0.851 79 N CB 0.676 39.072 38.487 -0.152 0.000 1.234 79 N HN 0.074 nan 8.380 nan 0.000 0.491 80 P HA -0.010 nan 4.420 nan 0.000 0.270 80 P C -0.293 176.967 177.300 -0.065 0.000 1.227 80 P CA -0.290 62.718 63.100 -0.152 0.000 0.788 80 P CB 1.066 32.773 31.700 0.013 0.000 0.926 81 V N 1.463 121.351 119.914 -0.043 0.000 2.406 81 V HA 0.197 4.316 4.120 -0.001 0.000 0.272 81 V C 1.048 177.166 176.094 0.041 0.000 1.043 81 V CA 0.217 62.516 62.300 -0.002 0.000 0.915 81 V CB 0.900 32.709 31.823 -0.024 0.000 0.988 81 V HN 0.684 nan 8.190 nan 0.000 0.466 82 T N 3.286 117.901 114.554 0.103 0.000 2.936 82 T HA 0.615 4.965 4.350 -0.001 0.000 0.282 82 T C 0.504 175.301 174.700 0.161 0.000 1.003 82 T CA 0.572 62.783 62.100 0.185 0.000 1.005 82 T CB 1.147 70.115 68.868 0.167 0.000 1.097 82 T HN 1.562 nan 8.240 nan 0.000 0.532 83 G N 2.739 111.689 108.800 0.249 0.000 2.422 83 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.290 83 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.290 83 G C -0.219 174.783 174.900 0.171 0.000 1.059 83 G CA 0.062 45.301 45.100 0.231 0.000 1.242 83 G HN 0.748 nan 8.290 nan 0.000 0.520 84 E N -0.605 119.558 120.200 -0.061 0.000 2.349 84 E HA 0.403 4.752 4.350 -0.001 0.000 0.262 84 E C 0.993 177.516 176.600 -0.127 0.000 1.088 84 E CA -0.689 55.609 56.400 -0.171 0.000 0.899 84 E CB 1.174 30.573 29.700 -0.502 0.000 1.044 84 E HN 0.434 nan 8.360 nan 0.000 0.420 85 I N 3.821 124.210 120.570 -0.302 0.000 2.517 85 I HA 0.051 4.221 4.170 -0.001 0.000 0.285 85 I C -1.926 174.058 176.117 -0.222 0.000 1.106 85 I CA -1.625 59.435 61.300 -0.401 0.000 1.402 85 I CB 0.094 37.729 38.000 -0.608 0.000 1.399 85 I HN 0.198 nan 8.210 nan 0.000 0.535 86 P HA -0.053 nan 4.420 nan 0.000 0.270 86 P C -0.258 176.981 177.300 -0.102 0.000 1.221 86 P CA -0.042 63.005 63.100 -0.088 0.000 0.788 86 P CB 0.399 32.051 31.700 -0.080 0.000 0.904 87 T N 0.890 115.402 114.554 -0.069 0.000 3.009 87 T HA 0.414 4.764 4.350 -0.001 0.000 0.346 87 T C -0.111 174.557 174.700 -0.052 0.000 1.092 87 T CA -0.768 61.290 62.100 -0.071 0.000 1.080 87 T CB -0.664 68.166 68.868 -0.064 0.000 1.037 87 T HN 0.092 nan 8.240 nan 0.000 0.487 88 L N 2.943 124.133 121.223 -0.054 0.000 2.473 88 L HA 0.329 4.668 4.340 -0.001 0.000 0.265 88 L C 1.233 178.085 176.870 -0.030 0.000 1.243 88 L CA -0.695 54.120 54.840 -0.041 0.000 0.822 88 L CB 0.229 42.263 42.059 -0.041 0.000 1.101 88 L HN 0.671 nan 8.230 nan 0.000 0.507 89 S N 0.034 115.720 115.700 -0.023 0.000 2.576 89 S HA 0.415 4.885 4.470 -0.001 0.000 0.276 89 S C 0.160 174.756 174.600 -0.007 0.000 1.339 89 S CA -0.912 57.278 58.200 -0.017 0.000 1.039 89 S CB 1.166 64.356 63.200 -0.016 0.000 0.902 89 S HN 0.671 nan 8.310 nan 0.000 0.516 90 A N 1.451 124.270 122.820 -0.003 0.000 2.445 90 A HA 0.390 4.709 4.320 -0.001 0.000 0.242 90 A C -0.089 177.506 177.584 0.018 0.000 1.075 90 A CA -0.471 51.572 52.037 0.011 0.000 0.777 90 A CB -0.212 18.796 19.000 0.013 0.000 1.013 90 A HN 0.831 nan 8.150 nan 0.000 0.493 91 L N 2.510 123.754 121.223 0.034 0.000 2.282 91 L HA 0.322 4.661 4.340 -0.001 0.000 0.287 91 L C -0.862 176.033 176.870 0.042 0.000 1.075 91 L CA -0.084 54.780 54.840 0.040 0.000 0.839 91 L CB 0.473 42.569 42.059 0.061 0.000 1.219 91 L HN 0.555 nan 8.230 nan 0.000 0.434 92 D N 6.742 127.158 120.400 0.026 0.000 2.339 92 D HA 0.273 4.913 4.640 -0.001 0.000 0.241 92 D C -0.044 176.267 176.300 0.019 0.000 1.183 92 D CA 0.176 54.191 54.000 0.024 0.000 0.859 92 D CB 1.432 42.238 40.800 0.011 0.000 1.067 92 D HN 0.484 nan 8.370 nan 0.000 0.484 93 I N 4.824 125.408 120.570 0.023 0.000 2.331 93 I HA 0.161 4.331 4.170 -0.001 0.000 0.292 93 I C -1.877 174.239 176.117 -0.002 0.000 0.998 93 I CA -1.932 59.372 61.300 0.007 0.000 1.267 93 I CB 1.547 39.554 38.000 0.012 0.000 1.386 93 I HN 0.013 nan 8.210 nan 0.000 0.476 94 P HA 0.012 nan 4.420 nan 0.000 0.269 94 P C -0.553 176.722 177.300 -0.042 0.000 1.209 94 P CA -0.162 62.925 63.100 -0.021 0.000 0.776 94 P CB 0.656 32.336 31.700 -0.035 0.000 0.876 95 D N 0.297 120.701 120.400 0.006 0.000 2.370 95 D HA 0.363 5.003 4.640 -0.001 0.000 0.235 95 D C 0.637 176.805 176.300 -0.220 0.000 1.228 95 D CA 1.273 55.295 54.000 0.036 0.000 0.884 95 D CB 0.230 41.176 40.800 0.244 0.000 1.201 95 D HN 0.664 nan 8.370 nan 0.000 0.456 96 G N 0.846 109.471 108.800 -0.292 0.000 2.324 96 G HA2 0.241 4.201 3.960 -0.001 0.000 0.293 96 G HA3 0.241 4.201 3.960 -0.001 0.000 0.293 96 G C -1.419 173.359 174.900 -0.202 0.000 1.297 96 G CA -0.716 43.960 45.100 -0.706 0.000 0.853 96 G HN 0.524 nan 8.290 nan 0.000 0.535 97 D N -0.318 119.993 120.400 -0.148 0.000 2.371 97 D HA 0.324 4.964 4.640 -0.001 0.000 0.242 97 D C 1.422 177.688 176.300 -0.057 0.000 1.218 97 D CA -0.053 53.935 54.000 -0.020 0.000 0.945 97 D CB 1.365 42.173 40.800 0.012 0.000 1.137 97 D HN 0.517 nan 8.370 nan 0.000 0.464 98 E N 0.088 120.263 120.200 -0.042 0.000 2.085 98 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 98 E C 1.861 178.463 176.600 0.002 0.000 0.994 98 E CA 1.226 57.589 56.400 -0.061 0.000 0.801 98 E CB 0.109 29.788 29.700 -0.035 0.000 0.743 98 E HN 0.436 nan 8.360 nan 0.000 0.453 99 V N -0.900 119.059 119.914 0.074 0.000 2.913 99 V HA -0.134 3.985 4.120 -0.001 0.000 0.260 99 V C 1.257 177.451 176.094 0.166 0.000 1.098 99 V CA 1.738 64.153 62.300 0.193 0.000 1.121 99 V CB -0.352 31.640 31.823 0.282 0.000 0.714 99 V HN 0.060 nan 8.190 nan 0.000 0.487 100 D N 0.834 121.249 120.400 0.024 0.000 2.162 100 D HA -0.023 4.617 4.640 -0.001 0.000 0.203 100 D C 2.276 178.562 176.300 -0.023 0.000 0.967 100 D CA 1.301 55.279 54.000 -0.036 0.000 0.840 100 D CB -0.048 40.660 40.800 -0.152 0.000 0.972 100 D HN 0.453 nan 8.370 nan 0.000 0.482 101 V N 1.225 121.097 119.914 -0.069 0.000 2.270 101 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 101 V C 2.500 178.507 176.094 -0.145 0.000 1.043 101 V CA 1.597 63.842 62.300 -0.092 0.000 1.014 101 V CB -0.488 31.275 31.823 -0.099 0.000 0.645 101 V HN 0.161 nan 8.190 nan 0.000 0.447 102 Q N -1.084 118.585 119.800 -0.219 0.000 2.061 102 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 102 Q C 2.177 177.864 176.000 -0.522 0.000 0.984 102 Q CA 2.089 57.602 55.803 -0.484 0.000 0.846 102 Q CB -0.359 28.107 28.738 -0.452 0.000 0.902 102 Q HN 0.803 nan 8.270 nan 0.000 0.421 103 W N 2.279 123.292 121.300 -0.478 0.000 2.318 103 W HA -0.239 4.421 4.660 -0.001 0.000 0.313 103 W C 1.652 177.986 176.519 -0.309 0.000 1.221 103 W CA 1.738 58.807 57.345 -0.461 0.000 1.266 103 W CB -0.201 29.129 29.460 -0.216 0.000 1.150 103 W HN 0.125 nan 8.180 nan 0.000 0.496 104 R N -0.239 120.327 120.500 0.111 0.000 2.096 104 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 104 R C 2.194 178.414 176.300 -0.132 0.000 1.127 104 R CA 1.464 57.600 56.100 0.060 0.000 0.968 104 R CB -0.999 29.311 30.300 0.016 0.000 0.861 104 R HN 0.189 nan 8.270 nan 0.000 0.440 105 L N 0.719 121.778 121.223 -0.273 0.000 1.973 105 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 105 L C 2.057 178.522 176.870 -0.676 0.000 1.073 105 L CA 1.607 56.218 54.840 -0.382 0.000 0.746 105 L CB -0.575 41.236 42.059 -0.415 0.000 0.891 105 L HN -0.126 nan 8.230 nan 0.000 0.433 106 V N -0.481 118.850 119.914 -0.972 0.000 2.867 106 V HA -0.264 3.856 4.120 -0.001 0.000 0.260 106 V C 1.739 177.355 176.094 -0.796 0.000 1.099 106 V CA 1.701 63.280 62.300 -1.203 0.000 1.122 106 V CB -1.193 29.860 31.823 -1.283 0.000 0.708 106 V HN 0.595 nan 8.190 nan 0.000 0.490 107 H N -1.885 116.810 119.070 -0.625 0.000 2.586 107 H HA 0.195 4.751 4.556 -0.001 0.000 0.273 107 H C 0.784 176.005 175.328 -0.179 0.000 0.997 107 H CA -0.281 55.518 56.048 -0.415 0.000 1.177 107 H CB 0.191 29.638 29.762 -0.525 0.000 1.471 107 H HN 0.252 nan 8.280 nan 0.000 0.538 108 D N 0.553 120.923 120.400 -0.050 0.000 2.344 108 D HA -0.043 4.597 4.640 -0.001 0.000 0.253 108 D C 1.357 177.715 176.300 0.096 0.000 1.255 108 D CA 0.188 54.211 54.000 0.037 0.000 0.894 108 D CB 1.038 41.862 40.800 0.039 0.000 1.067 108 D HN 0.240 nan 8.370 nan 0.000 0.492 109 S N 3.855 119.601 115.700 0.077 0.000 2.349 109 S HA -0.196 4.273 4.470 -0.001 0.000 0.216 109 S C 2.006 176.657 174.600 0.084 0.000 1.033 109 S CA 1.584 59.831 58.200 0.079 0.000 1.021 109 S CB -0.236 63.000 63.200 0.061 0.000 0.968 109 S HN 0.548 nan 8.310 nan 0.000 0.426 110 A N 1.872 124.732 122.820 0.066 0.000 1.940 110 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 110 A C 1.903 179.528 177.584 0.067 0.000 1.176 110 A CA 1.814 53.886 52.037 0.058 0.000 0.631 110 A CB -0.705 18.318 19.000 0.038 0.000 0.814 110 A HN 0.709 nan 8.150 nan 0.000 0.446 111 N N -2.915 115.839 118.700 0.091 0.000 2.280 111 N HA 0.208 4.948 4.740 -0.001 0.000 0.192 111 N C 0.488 176.106 175.510 0.180 0.000 1.109 111 N CA 0.556 53.669 53.050 0.106 0.000 0.855 111 N CB 0.355 38.903 38.487 0.101 0.000 0.974 111 N HN 0.602 nan 8.380 nan 0.000 0.482 112 F N -0.092 119.861 119.950 0.004 0.000 1.855 112 F HA 0.327 4.854 4.527 -0.001 0.000 0.228 112 F C 1.569 177.367 175.800 -0.004 0.000 1.236 112 F CA -0.248 57.749 58.000 -0.004 0.000 1.308 112 F CB -0.367 38.604 39.000 -0.048 0.000 1.877 112 F HN -0.278 nan 8.300 nan 0.000 0.272 113 I N 1.314 122.046 120.570 0.270 0.000 2.143 113 I HA -0.372 3.798 4.170 -0.001 0.000 0.245 113 I C 2.201 178.317 176.117 -0.002 0.000 1.068 113 I CA 2.170 63.535 61.300 0.107 0.000 1.326 113 I CB -0.533 37.530 38.000 0.104 0.000 1.028 113 I HN 0.240 nan 8.210 nan 0.000 0.412 114 K N 0.926 121.354 120.400 0.045 0.000 2.007 114 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 114 K C -0.606 176.075 176.600 0.134 0.000 1.047 114 K CA 1.269 57.612 56.287 0.093 0.000 0.937 114 K CB -1.107 31.468 32.500 0.125 0.000 0.718 114 K HN 0.183 nan 8.250 nan 0.000 0.438 115 P HA -0.161 nan 4.420 nan 0.000 0.216 115 P C 0.911 178.213 177.300 0.004 0.000 1.150 115 P CA 1.758 64.890 63.100 0.054 0.000 0.837 115 P CB -0.259 31.430 31.700 -0.017 0.000 0.786 116 T N -3.977 110.491 114.554 -0.144 0.000 3.023 116 T HA 0.047 4.397 4.350 -0.001 0.000 0.266 116 T C 2.045 176.690 174.700 -0.091 0.000 1.093 116 T CA 0.917 62.912 62.100 -0.175 0.000 1.129 116 T CB -0.915 67.725 68.868 -0.380 0.000 0.899 116 T HN -0.018 nan 8.240 nan 0.000 0.491 117 S N 0.547 116.201 115.700 -0.077 0.000 2.362 117 S HA 0.083 4.553 4.470 -0.001 0.000 0.221 117 S C 1.590 176.113 174.600 -0.129 0.000 1.032 117 S CA 0.502 58.631 58.200 -0.119 0.000 0.973 117 S CB -0.531 62.574 63.200 -0.159 0.000 0.849 117 S HN 0.544 nan 8.310 nan 0.000 0.465 118 Y N 1.301 121.559 120.300 -0.070 0.000 2.333 118 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 118 Y C 2.059 177.936 175.900 -0.038 0.000 1.144 118 Y CA 0.502 58.522 58.100 -0.133 0.000 1.228 118 Y CB -0.283 38.150 38.460 -0.045 0.000 0.985 118 Y HN 0.185 nan 8.280 nan 0.000 0.542 119 L N -0.137 121.198 121.223 0.186 0.000 2.005 119 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 119 L C 2.444 179.365 176.870 0.084 0.000 1.072 119 L CA 2.026 56.972 54.840 0.177 0.000 0.744 119 L CB -1.144 40.958 42.059 0.072 0.000 0.895 119 L HN 0.095 nan 8.230 nan 0.000 0.433 120 A N -1.310 121.504 122.820 -0.009 0.000 1.940 120 A HA -0.334 3.986 4.320 -0.001 0.000 0.219 120 A C 2.273 179.902 177.584 0.074 0.000 1.176 120 A CA 2.003 54.001 52.037 -0.065 0.000 0.631 120 A CB -1.121 17.756 19.000 -0.204 0.000 0.814 120 A HN 0.772 nan 8.150 nan 0.000 0.446 121 H N -1.656 117.353 119.070 -0.101 0.000 2.293 121 H HA -0.169 4.387 4.556 -0.001 0.000 0.300 121 H C 1.712 177.027 175.328 -0.021 0.000 1.082 121 H CA 2.160 58.123 56.048 -0.141 0.000 1.308 121 H CB -0.517 29.031 29.762 -0.356 0.000 1.375 121 H HN 0.489 nan 8.280 nan 0.000 0.495 122 Y N -0.397 119.832 120.300 -0.118 0.000 2.256 122 Y HA -0.094 4.455 4.550 -0.001 0.000 0.288 122 Y C 2.182 178.070 175.900 -0.020 0.000 1.155 122 Y CA 0.677 58.688 58.100 -0.149 0.000 1.203 122 Y CB -0.426 38.034 38.460 0.000 0.000 0.980 122 Y HN 0.240 nan 8.280 nan 0.000 0.530 123 L N -0.850 120.445 121.223 0.121 0.000 2.610 123 L HA 0.136 4.476 4.340 -0.001 0.000 0.232 123 L C 1.834 178.749 176.870 0.074 0.000 1.149 123 L CA 1.335 56.175 54.840 0.001 0.000 0.872 123 L CB -0.994 40.906 42.059 -0.265 0.000 0.992 123 L HN 0.431 nan 8.230 nan 0.000 0.447 124 G N -2.928 105.922 108.800 0.084 0.000 2.176 124 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.232 124 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.232 124 G C 0.222 175.072 174.900 -0.083 0.000 0.986 124 G CA -0.255 44.839 45.100 -0.011 0.000 0.643 124 G HN 0.235 nan 8.290 nan 0.000 0.522 125 Y N 1.225 121.475 120.300 -0.084 0.000 2.457 125 Y HA 0.497 5.046 4.550 -0.001 0.000 0.341 125 Y C 1.003 176.736 175.900 -0.277 0.000 1.240 125 Y CA 0.718 58.738 58.100 -0.133 0.000 1.437 125 Y CB 0.905 39.338 38.460 -0.044 0.000 1.328 125 Y HN 0.475 nan 8.280 nan 0.000 0.588 126 A N 1.350 123.932 122.820 -0.396 0.000 2.311 126 A HA 0.606 4.926 4.320 -0.001 0.000 0.334 126 A C -1.318 175.985 177.584 -0.468 0.000 1.139 126 A CA -0.817 50.795 52.037 -0.709 0.000 0.830 126 A CB 0.041 18.223 19.000 -1.364 0.000 1.234 126 A HN 0.982 nan 8.150 nan 0.000 0.483 127 W N 0.106 121.363 121.300 -0.073 0.000 6.190 127 W HA -0.112 4.548 4.660 -0.001 0.000 0.423 127 W C -0.223 176.267 176.519 -0.049 0.000 1.680 127 W CA 0.108 57.431 57.345 -0.036 0.000 1.036 127 W CB -1.925 27.545 29.460 0.018 0.000 2.908 127 W HN 0.448 nan 8.180 nan 0.000 1.429 128 V N 1.559 121.488 119.914 0.025 0.000 2.169 128 V HA 0.782 4.902 4.120 -0.001 0.000 0.271 128 V C 0.982 177.037 176.094 -0.066 0.000 1.372 128 V CA 0.104 62.384 62.300 -0.034 0.000 1.348 128 V CB 0.258 32.016 31.823 -0.107 0.000 1.379 128 V HN 0.595 nan 8.190 nan 0.000 0.491 129 G N 0.390 109.192 108.800 0.004 0.000 2.429 129 G HA2 0.506 4.465 3.960 -0.001 0.000 0.300 129 G HA3 0.506 4.465 3.960 -0.001 0.000 0.300 129 G C -0.236 174.667 174.900 0.005 0.000 1.598 129 G CA -0.125 44.964 45.100 -0.018 0.000 0.863 129 G HN 0.656 nan 8.290 nan 0.000 0.614 130 G N -0.413 108.377 108.800 -0.016 0.000 2.664 130 G HA2 0.392 4.351 3.960 -0.001 0.000 0.242 130 G HA3 0.392 4.351 3.960 -0.001 0.000 0.242 130 G C 0.776 175.596 174.900 -0.133 0.000 1.225 130 G CA 0.090 45.147 45.100 -0.071 0.000 0.849 130 G HN 1.044 nan 8.290 nan 0.000 0.581 131 N N -1.375 117.144 118.700 -0.301 0.000 2.413 131 N HA 0.026 4.766 4.740 -0.001 0.000 0.207 131 N C 0.408 175.723 175.510 -0.325 0.000 1.206 131 N CA 0.084 52.957 53.050 -0.295 0.000 0.832 131 N CB -0.144 38.182 38.487 -0.268 0.000 1.037 131 N HN 0.694 nan 8.380 nan 0.000 0.467 132 H N -1.959 117.116 119.070 0.009 0.000 2.475 132 H HA 0.409 4.965 4.556 -0.001 0.000 0.276 132 H C -0.492 174.852 175.328 0.027 0.000 1.126 132 H CA -0.547 55.509 56.048 0.014 0.000 1.023 132 H CB 0.530 30.304 29.762 0.019 0.000 1.669 132 H HN 0.150 nan 8.280 nan 0.000 0.573 133 S N 0.201 115.949 115.700 0.079 0.000 2.550 133 S HA 0.145 4.615 4.470 -0.001 0.000 0.270 133 S C -0.031 174.558 174.600 -0.019 0.000 1.145 133 S CA -0.697 57.548 58.200 0.076 0.000 0.852 133 S CB 1.641 64.911 63.200 0.115 0.000 1.119 133 S HN 0.420 nan 8.310 nan 0.000 0.465 134 Q N 0.931 120.647 119.800 -0.140 0.000 2.356 134 Q HA 0.206 4.546 4.340 -0.001 0.000 0.205 134 Q C -0.793 174.881 176.000 -0.543 0.000 0.901 134 Q CA 0.398 55.974 55.803 -0.379 0.000 0.938 134 Q CB 0.374 28.762 28.738 -0.584 0.000 1.081 134 Q HN 0.646 nan 8.270 nan 0.000 0.517 135 Y N 0.295 120.580 120.300 -0.025 0.000 2.457 135 Y HA 0.341 4.890 4.550 -0.000 0.000 0.333 135 Y C 0.371 176.172 175.900 -0.165 0.000 1.119 135 Y CA -1.624 56.433 58.100 -0.071 0.000 1.143 135 Y CB 0.984 39.436 38.460 -0.014 0.000 1.230 135 Y HN -0.188 nan 8.280 nan 0.000 0.469 136 V N 1.208 121.006 119.914 -0.194 0.000 3.051 136 V HA 0.487 4.607 4.120 -0.001 0.000 0.306 136 V C 1.000 176.892 176.094 -0.336 0.000 1.083 136 V CA 0.247 62.291 62.300 -0.427 0.000 1.104 136 V CB 0.535 31.843 31.823 -0.859 0.000 1.027 136 V HN 1.231 nan 8.190 nan 0.000 0.483 137 G N 2.807 111.447 108.800 -0.266 0.000 2.180 137 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.263 137 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.263 137 G C 0.040 174.913 174.900 -0.046 0.000 0.989 137 G CA 0.782 45.794 45.100 -0.146 0.000 0.692 137 G HN 1.041 nan 8.290 nan 0.000 0.526 138 E N -0.263 119.930 120.200 -0.013 0.000 2.191 138 E HA 0.472 4.822 4.350 -0.001 0.000 0.274 138 E C 0.134 176.761 176.600 0.044 0.000 0.948 138 E CA -0.442 55.981 56.400 0.039 0.000 0.802 138 E CB 1.076 30.831 29.700 0.091 0.000 1.137 138 E HN 0.158 nan 8.360 nan 0.000 0.397 139 D N 1.915 122.353 120.400 0.062 0.000 2.737 139 D HA -0.177 4.463 4.640 -0.001 0.000 0.243 139 D C -1.369 174.959 176.300 0.048 0.000 1.109 139 D CA 0.574 54.621 54.000 0.079 0.000 0.702 139 D CB -0.669 40.193 40.800 0.103 0.000 1.068 139 D HN 0.255 nan 8.370 nan 0.000 0.432 140 M N 1.181 120.804 119.600 0.038 0.000 2.300 140 M HA 0.364 4.844 4.480 -0.001 0.000 0.348 140 M C -0.620 175.696 176.300 0.027 0.000 1.151 140 M CA -0.483 54.831 55.300 0.023 0.000 1.046 140 M CB 1.370 33.976 32.600 0.010 0.000 1.647 140 M HN -0.063 nan 8.290 nan 0.000 0.451 141 D N 2.584 123.001 120.400 0.028 0.000 2.249 141 D HA 0.292 4.931 4.640 -0.001 0.000 0.246 141 D C -0.815 175.494 176.300 0.014 0.000 1.114 141 D CA -0.085 53.936 54.000 0.034 0.000 0.854 141 D CB 1.443 42.272 40.800 0.048 0.000 1.132 141 D HN 0.431 nan 8.370 nan 0.000 0.461 142 V N 2.090 121.992 119.914 -0.020 0.000 2.328 142 V HA 0.509 4.629 4.120 -0.001 0.000 0.278 142 V C -0.356 175.764 176.094 0.044 0.000 1.021 142 V CA -0.034 62.229 62.300 -0.062 0.000 0.838 142 V CB 0.932 32.555 31.823 -0.333 0.000 0.999 142 V HN 0.486 nan 8.190 nan 0.000 0.447 143 T N 5.352 119.959 114.554 0.089 0.000 2.949 143 T HA 0.643 4.992 4.350 -0.001 0.000 0.287 143 T C -0.199 174.498 174.700 -0.005 0.000 1.034 143 T CA -0.651 61.490 62.100 0.069 0.000 1.018 143 T CB 1.717 70.601 68.868 0.028 0.000 1.135 143 T HN 0.856 nan 8.240 nan 0.000 0.532 144 R N 0.370 120.747 120.500 -0.205 0.000 2.549 144 R HA 0.487 4.827 4.340 -0.001 0.000 0.267 144 R C -0.829 175.289 176.300 -0.303 0.000 1.045 144 R CA -0.323 55.440 56.100 -0.561 0.000 1.115 144 R CB 0.530 30.487 30.300 -0.572 0.000 1.121 144 R HN 0.636 nan 8.270 nan 0.000 0.543 145 D N 1.771 121.966 120.400 -0.342 0.000 3.256 145 D HA 0.222 4.862 4.640 -0.001 0.000 0.332 145 D C 0.271 176.488 176.300 -0.138 0.000 1.327 145 D CA 0.884 54.787 54.000 -0.162 0.000 0.735 145 D CB 0.187 40.937 40.800 -0.083 0.000 1.280 145 D HN 0.707 nan 8.370 nan 0.000 0.572 146 G N 1.441 110.142 108.800 -0.164 0.000 2.609 146 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.288 146 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.288 146 G C 0.877 175.714 174.900 -0.106 0.000 1.211 146 G CA 0.399 45.438 45.100 -0.101 0.000 0.963 146 G HN 0.359 nan 8.290 nan 0.000 0.541 147 D N 2.119 122.505 120.400 -0.025 0.000 2.234 147 D HA 0.204 4.844 4.640 -0.001 0.000 0.205 147 D C 1.677 178.025 176.300 0.078 0.000 0.962 147 D CA 1.494 55.523 54.000 0.048 0.000 0.855 147 D CB -0.526 40.337 40.800 0.105 0.000 0.951 147 D HN 0.657 nan 8.370 nan 0.000 0.500 148 G N -0.926 107.886 108.800 0.019 0.000 2.535 148 G HA2 0.389 4.349 3.960 -0.001 0.000 0.303 148 G HA3 0.389 4.349 3.960 -0.001 0.000 0.303 148 G C -1.198 173.613 174.900 -0.148 0.000 1.237 148 G CA -0.562 44.590 45.100 0.086 0.000 0.986 148 G HN 0.028 nan 8.290 nan 0.000 0.494 149 W N -0.948 120.399 121.300 0.079 0.000 2.883 149 W HA 0.504 5.163 4.660 -0.000 0.000 0.335 149 W C -0.655 175.875 176.519 0.018 0.000 1.083 149 W CA -0.799 56.557 57.345 0.018 0.000 1.233 149 W CB 2.245 31.686 29.460 -0.032 0.000 1.412 149 W HN 0.373 nan 8.180 nan 0.000 0.490 150 V N 4.987 125.017 119.914 0.192 0.000 2.443 150 V HA 0.613 4.733 4.120 -0.001 0.000 0.293 150 V C -0.952 175.205 176.094 0.106 0.000 1.021 150 V CA -0.883 61.493 62.300 0.127 0.000 0.848 150 V CB 0.705 32.574 31.823 0.076 0.000 0.998 150 V HN 0.518 nan 8.190 nan 0.000 0.424 151 I N 7.181 127.810 120.570 0.097 0.000 2.325 151 I HA 0.614 4.784 4.170 -0.001 0.000 0.291 151 I C 0.331 176.474 176.117 0.044 0.000 1.019 151 I CA -0.157 61.179 61.300 0.059 0.000 1.302 151 I CB 0.991 39.034 38.000 0.072 0.000 1.401 151 I HN 0.636 nan 8.210 nan 0.000 0.485 152 R N 3.911 124.432 120.500 0.036 0.000 2.651 152 R HA 0.489 4.829 4.340 -0.001 0.000 0.278 152 R C -0.314 176.003 176.300 0.028 0.000 1.010 152 R CA -0.783 55.339 56.100 0.037 0.000 0.896 152 R CB 2.069 32.396 30.300 0.046 0.000 1.211 152 R HN 0.765 nan 8.270 nan 0.000 0.456 153 G N 2.686 111.503 108.800 0.028 0.000 2.391 153 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.234 153 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.234 153 G C -0.026 174.871 174.900 -0.006 0.000 1.284 153 G CA -0.243 44.864 45.100 0.012 0.000 0.873 153 G HN 0.653 nan 8.290 nan 0.000 0.549 154 N N 1.643 120.329 118.700 -0.023 0.000 2.483 154 N HA -0.022 4.717 4.740 -0.001 0.000 0.264 154 N C 0.484 175.921 175.510 -0.121 0.000 1.197 154 N CA -0.304 52.725 53.050 -0.034 0.000 0.927 154 N CB 0.629 39.131 38.487 0.025 0.000 1.065 154 N HN 0.434 nan 8.380 nan 0.000 0.461 155 N N 1.952 120.611 118.700 -0.069 0.000 2.280 155 N HA 0.002 4.741 4.740 -0.001 0.000 0.192 155 N C -0.916 174.553 175.510 -0.068 0.000 1.109 155 N CA -0.039 52.957 53.050 -0.090 0.000 0.855 155 N CB 0.054 38.515 38.487 -0.043 0.000 0.974 155 N HN 0.576 nan 8.380 nan 0.000 0.482 156 D N 1.160 121.562 120.400 0.005 0.000 2.536 156 D HA 0.223 4.862 4.640 -0.001 0.000 0.260 156 D C 1.300 177.690 176.300 0.150 0.000 1.270 156 D CA 1.017 55.086 54.000 0.115 0.000 0.934 156 D CB -0.099 40.853 40.800 0.254 0.000 1.129 156 D HN 0.412 nan 8.370 nan 0.000 0.533 157 G N 1.371 110.211 108.800 0.067 0.000 2.460 157 G HA2 0.261 4.221 3.960 -0.001 0.000 0.207 157 G HA3 0.261 4.221 3.960 -0.001 0.000 0.207 157 G C -0.042 174.852 174.900 -0.011 0.000 1.170 157 G CA -0.329 44.801 45.100 0.050 0.000 1.151 157 G HN 0.800 nan 8.290 nan 0.000 0.575 158 G N -1.187 107.599 108.800 -0.025 0.000 2.563 158 G HA2 0.798 4.758 3.960 -0.001 0.000 0.302 158 G HA3 0.798 4.758 3.960 -0.001 0.000 0.302 158 G C -0.047 174.798 174.900 -0.092 0.000 1.301 158 G CA 0.673 45.736 45.100 -0.062 0.000 0.965 158 G HN 2.129 nan 8.290 nan 0.000 0.480 159 c N -0.621 117.896 118.600 -0.140 0.000 2.871 159 c HA 0.936 5.506 4.570 -0.001 0.000 0.351 159 c C -0.928 173.056 174.090 -0.176 0.000 1.338 159 c CA -0.970 55.243 56.329 -0.193 0.000 1.686 159 c CB 1.810 44.129 42.510 -0.319 0.000 2.135 159 c HN 0.655 nan 8.230 nan 0.000 0.476 160 D N -0.807 119.475 120.400 -0.197 0.000 2.602 160 D HA 0.639 5.279 4.640 -0.001 0.000 0.245 160 D C -0.204 176.037 176.300 -0.099 0.000 1.325 160 D CA 1.103 55.031 54.000 -0.119 0.000 0.952 160 D CB 1.229 41.999 40.800 -0.050 0.000 1.317 160 D HN 1.558 nan 8.370 nan 0.000 0.577 161 G N 1.779 110.541 108.800 -0.064 0.000 2.350 161 G HA2 0.174 4.134 3.960 -0.001 0.000 0.305 161 G HA3 0.174 4.134 3.960 -0.001 0.000 0.305 161 G C -1.689 173.327 174.900 0.192 0.000 1.479 161 G CA -1.188 44.003 45.100 0.152 0.000 0.949 161 G HN 0.283 nan 8.290 nan 0.000 0.651 162 Y N 1.566 122.046 120.300 0.301 0.000 2.770 162 Y HA 0.287 4.837 4.550 -0.001 0.000 0.342 162 Y C 1.589 177.714 175.900 0.375 0.000 1.221 162 Y CA 1.496 59.749 58.100 0.256 0.000 1.560 162 Y CB 0.233 38.838 38.460 0.241 0.000 1.213 162 Y HN 0.964 nan 8.280 nan 0.000 0.525 163 R N 2.714 123.078 120.500 -0.226 0.000 3.863 163 R HA -0.293 4.046 4.340 -0.001 0.000 0.313 163 R C 1.402 177.733 176.300 0.052 0.000 1.202 163 R CA 1.065 57.124 56.100 -0.068 0.000 0.852 163 R CB -2.039 28.244 30.300 -0.027 0.000 1.292 163 R HN 0.966 nan 8.270 nan 0.000 0.519 164 c N -3.436 114.926 118.600 -0.397 0.000 2.403 164 c HA 0.005 4.574 4.570 -0.001 0.000 0.282 164 c C 2.222 175.784 174.090 -0.879 0.000 1.297 164 c CA 0.666 56.075 56.329 -1.533 0.000 1.785 164 c CB -1.236 40.421 42.510 -1.421 0.000 1.963 164 c HN 0.652 nan 8.230 nan 0.000 0.507 165 G N -0.220 108.343 108.800 -0.395 0.000 3.124 165 G HA2 0.161 4.121 3.960 -0.001 0.000 0.212 165 G HA3 0.161 4.121 3.960 -0.001 0.000 0.212 165 G C -0.178 174.681 174.900 -0.068 0.000 1.181 165 G CA 0.210 45.182 45.100 -0.213 0.000 0.803 165 G HN 0.551 nan 8.290 nan 0.000 0.529 166 D N 1.130 121.543 120.400 0.022 0.000 2.485 166 D HA 0.242 4.881 4.640 -0.001 0.000 0.256 166 D C 0.061 176.593 176.300 0.387 0.000 1.141 166 D CA -0.271 53.893 54.000 0.274 0.000 0.942 166 D CB 0.721 41.791 40.800 0.451 0.000 1.003 166 D HN -0.063 nan 8.370 nan 0.000 0.507 167 K N 0.817 121.355 120.400 0.230 0.000 2.298 167 K HA 0.240 4.560 4.320 -0.001 0.000 0.280 167 K C 0.419 177.139 176.600 0.200 0.000 1.032 167 K CA -0.317 56.108 56.287 0.230 0.000 0.958 167 K CB 0.471 33.043 32.500 0.120 0.000 0.978 167 K HN 0.115 nan 8.250 nan 0.000 0.472 168 T N 1.577 116.235 114.554 0.172 0.000 2.901 168 T HA 0.294 4.643 4.350 -0.001 0.000 0.301 168 T C 0.224 174.969 174.700 0.076 0.000 1.012 168 T CA -0.318 61.859 62.100 0.128 0.000 1.135 168 T CB 0.750 69.663 68.868 0.075 0.000 0.936 168 T HN 0.567 nan 8.240 nan 0.000 0.539 169 A N 3.306 126.168 122.820 0.070 0.000 2.312 169 A HA 0.760 5.079 4.320 -0.001 0.000 0.328 169 A C -0.344 177.251 177.584 0.019 0.000 1.158 169 A CA -0.764 51.305 52.037 0.052 0.000 0.821 169 A CB 0.436 19.477 19.000 0.067 0.000 1.170 169 A HN 0.857 nan 8.150 nan 0.000 0.490 170 I N 2.243 122.829 120.570 0.027 0.000 2.420 170 I HA 0.305 4.475 4.170 -0.001 0.000 0.282 170 I C -0.035 176.131 176.117 0.082 0.000 1.019 170 I CA -0.248 61.066 61.300 0.024 0.000 1.130 170 I CB 1.441 39.443 38.000 0.002 0.000 1.262 170 I HN 0.609 nan 8.210 nan 0.000 0.454 171 K N 6.859 127.314 120.400 0.092 0.000 2.221 171 K HA 0.626 4.946 4.320 -0.001 0.000 0.258 171 K C -1.299 175.392 176.600 0.152 0.000 0.944 171 K CA -0.512 55.850 56.287 0.126 0.000 0.823 171 K CB 2.064 34.620 32.500 0.093 0.000 1.113 171 K HN 0.355 nan 8.250 nan 0.000 0.431 172 V N 2.801 122.837 119.914 0.204 0.000 2.370 172 V HA 0.419 4.539 4.120 -0.001 0.000 0.279 172 V C 0.106 176.298 176.094 0.163 0.000 1.029 172 V CA -0.573 61.831 62.300 0.173 0.000 0.870 172 V CB 0.588 32.523 31.823 0.186 0.000 0.984 172 V HN 0.952 nan 8.190 nan 0.000 0.451 173 S N 2.516 118.244 115.700 0.048 0.000 2.819 173 S HA 0.602 5.071 4.470 -0.001 0.000 0.299 173 S C -0.074 174.532 174.600 0.010 0.000 1.192 173 S CA -0.444 57.811 58.200 0.093 0.000 0.847 173 S CB 1.195 64.452 63.200 0.096 0.000 1.224 173 S HN 1.045 nan 8.310 nan 0.000 0.537 174 N N -0.211 118.543 118.700 0.091 0.000 2.688 174 N HA -0.156 4.584 4.740 -0.001 0.000 0.258 174 N C -1.241 174.295 175.510 0.044 0.000 1.016 174 N CA 0.360 53.450 53.050 0.067 0.000 0.747 174 N CB -1.843 36.652 38.487 0.013 0.000 0.895 174 N HN 0.540 nan 8.380 nan 0.000 0.543 175 F N 0.306 120.290 119.950 0.056 0.000 2.471 175 F HA 0.507 5.034 4.527 -0.001 0.000 0.353 175 F C 1.223 176.856 175.800 -0.279 0.000 1.113 175 F CA 0.755 58.716 58.000 -0.066 0.000 1.262 175 F CB 1.073 40.048 39.000 -0.041 0.000 1.146 175 F HN 0.293 nan 8.300 nan 0.000 0.578 176 A N 3.271 125.909 122.820 -0.303 0.000 2.520 176 A HA 0.739 5.059 4.320 -0.001 0.000 0.298 176 A C -2.144 175.140 177.584 -0.500 0.000 1.051 176 A CA -0.600 51.248 52.037 -0.315 0.000 0.690 176 A CB 0.821 19.781 19.000 -0.067 0.000 1.281 176 A HN 0.611 nan 8.150 nan 0.000 0.402 177 Y N 1.326 121.719 120.300 0.155 0.000 2.326 177 Y HA 0.498 5.047 4.550 -0.001 0.000 0.331 177 Y C 0.241 176.191 175.900 0.082 0.000 0.962 177 Y CA -0.736 57.436 58.100 0.121 0.000 1.167 177 Y CB 1.862 40.389 38.460 0.112 0.000 1.148 177 Y HN 0.718 nan 8.280 nan 0.000 0.463 178 N N 4.218 123.016 118.700 0.164 0.000 2.443 178 N HA 0.301 5.041 4.740 -0.001 0.000 0.269 178 N C -1.334 174.207 175.510 0.051 0.000 0.985 178 N CA -0.578 52.532 53.050 0.101 0.000 0.921 178 N CB 1.275 39.802 38.487 0.067 0.000 1.195 178 N HN 0.740 nan 8.380 nan 0.000 0.492 179 L N 2.999 124.224 121.223 0.005 0.000 2.455 179 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 179 L C -0.112 176.694 176.870 -0.107 0.000 1.174 179 L CA 0.097 54.876 54.840 -0.102 0.000 0.869 179 L CB 0.372 42.276 42.059 -0.257 0.000 1.130 179 L HN 0.528 nan 8.230 nan 0.000 0.474 180 D N 7.046 127.393 120.400 -0.089 0.000 2.428 180 D HA 0.245 4.884 4.640 -0.001 0.000 0.221 180 D C -1.638 174.580 176.300 -0.136 0.000 1.123 180 D CA -2.283 51.662 54.000 -0.091 0.000 0.869 180 D CB 1.326 42.103 40.800 -0.038 0.000 1.032 180 D HN 0.284 nan 8.370 nan 0.000 0.506 181 P HA -0.118 nan 4.420 nan 0.000 0.219 181 P C 0.533 177.704 177.300 -0.216 0.000 1.146 181 P CA 0.772 63.536 63.100 -0.558 0.000 0.808 181 P CB 0.539 31.488 31.700 -1.252 0.000 0.779 182 D N -0.185 120.127 120.400 -0.145 0.000 2.312 182 D HA -0.082 4.558 4.640 -0.001 0.000 0.211 182 D C 1.817 178.108 176.300 -0.015 0.000 0.964 182 D CA 0.939 54.896 54.000 -0.071 0.000 0.877 182 D CB -0.403 40.359 40.800 -0.063 0.000 0.924 182 D HN 0.194 nan 8.370 nan 0.000 0.515 183 S N -0.323 115.383 115.700 0.010 0.000 2.660 183 S HA -0.062 4.408 4.470 -0.001 0.000 0.228 183 S C 0.629 175.217 174.600 -0.019 0.000 0.966 183 S CA -0.586 57.617 58.200 0.005 0.000 0.940 183 S CB -0.872 62.345 63.200 0.028 0.000 0.773 183 S HN 0.170 nan 8.310 nan 0.000 0.535 184 F N 3.521 123.350 119.950 -0.202 0.000 2.629 184 F HA 0.304 4.831 4.527 -0.000 0.000 0.377 184 F C 0.379 176.003 175.800 -0.294 0.000 1.101 184 F CA 0.265 57.999 58.000 -0.443 0.000 1.301 184 F CB 0.382 39.086 39.000 -0.493 0.000 1.062 184 F HN 0.006 nan 8.300 nan 0.000 0.583 185 K N 4.103 123.774 120.400 -1.215 0.000 2.533 185 K HA 0.362 4.682 4.320 -0.001 0.000 0.272 185 K C -1.682 174.332 176.600 -0.977 0.000 0.985 185 K CA -0.939 54.778 56.287 -0.950 0.000 0.876 185 K CB 2.104 34.312 32.500 -0.487 0.000 1.452 185 K HN 0.874 nan 8.250 nan 0.000 0.439 186 H N -2.861 115.827 119.070 -0.637 0.000 3.038 186 H HA 0.561 5.116 4.556 -0.000 0.000 0.362 186 H C -0.046 175.178 175.328 -0.173 0.000 1.167 186 H CA -0.854 54.980 56.048 -0.356 0.000 1.197 186 H CB 1.030 30.506 29.762 -0.477 0.000 1.840 186 H HN 0.673 nan 8.280 nan 0.000 0.540 187 G N 0.633 109.499 108.800 0.110 0.000 2.570 187 G HA2 0.137 4.097 3.960 -0.001 0.000 0.276 187 G HA3 0.137 4.097 3.960 -0.001 0.000 0.276 187 G C -0.595 174.427 174.900 0.204 0.000 1.346 187 G CA -0.641 44.513 45.100 0.090 0.000 1.034 187 G HN 0.825 nan 8.290 nan 0.000 0.512 188 D N -0.219 120.266 120.400 0.142 0.000 2.487 188 D HA 0.010 4.650 4.640 -0.001 0.000 0.243 188 D C 0.371 176.799 176.300 0.214 0.000 1.154 188 D CA 0.124 54.216 54.000 0.153 0.000 0.876 188 D CB 1.577 42.436 40.800 0.099 0.000 1.161 188 D HN -0.067 nan 8.370 nan 0.000 0.478 189 V N 4.274 124.313 119.914 0.208 0.000 2.399 189 V HA -0.103 4.017 4.120 -0.001 0.000 0.245 189 V C 1.617 177.827 176.094 0.193 0.000 1.089 189 V CA 0.513 62.954 62.300 0.235 0.000 1.196 189 V CB -0.599 31.322 31.823 0.164 0.000 1.221 189 V HN 0.621 nan 8.190 nan 0.000 0.482 190 T N 3.780 118.451 114.554 0.195 0.000 2.413 190 T HA -0.197 4.153 4.350 -0.001 0.000 0.244 190 T C 0.861 175.627 174.700 0.109 0.000 1.300 190 T CA 1.029 63.208 62.100 0.131 0.000 1.251 190 T CB -0.143 68.794 68.868 0.116 0.000 0.865 190 T HN 0.579 nan 8.240 nan 0.000 0.395 191 Q N 0.856 120.715 119.800 0.098 0.000 2.373 191 Q HA 0.592 4.932 4.340 -0.001 0.000 0.255 191 Q C -0.469 175.593 176.000 0.103 0.000 0.980 191 Q CA 0.176 56.024 55.803 0.076 0.000 0.882 191 Q CB 1.156 29.921 28.738 0.044 0.000 1.249 191 Q HN 0.470 nan 8.270 nan 0.000 0.438 192 S N 1.262 117.015 115.700 0.087 0.000 2.602 192 S HA 0.509 4.978 4.470 -0.001 0.000 0.301 192 S C -2.378 172.268 174.600 0.078 0.000 1.091 192 S CA -0.336 57.923 58.200 0.098 0.000 0.895 192 S CB 0.375 63.639 63.200 0.107 0.000 1.090 192 S HN 0.780 nan 8.310 nan 0.000 0.449 193 D N 1.136 121.585 120.400 0.081 0.000 3.133 193 D HA 0.276 4.916 4.640 -0.001 0.000 0.282 193 D C -1.109 175.240 176.300 0.081 0.000 1.059 193 D CA -0.799 53.243 54.000 0.070 0.000 0.721 193 D CB -0.004 40.831 40.800 0.057 0.000 1.558 193 D HN 0.672 nan 8.370 nan 0.000 0.467 194 R N 0.204 120.747 120.500 0.071 0.000 2.575 194 R HA 0.585 4.925 4.340 -0.001 0.000 0.292 194 R C -1.338 175.016 176.300 0.091 0.000 1.246 194 R CA -0.974 55.172 56.100 0.077 0.000 0.973 194 R CB 1.171 31.504 30.300 0.055 0.000 1.187 194 R HN 0.251 nan 8.270 nan 0.000 0.478 195 Q N 2.461 122.320 119.800 0.098 0.000 2.286 195 Q HA 0.225 4.564 4.340 -0.001 0.000 0.257 195 Q C -0.489 175.604 176.000 0.154 0.000 0.941 195 Q CA -0.635 55.231 55.803 0.106 0.000 0.912 195 Q CB 1.368 30.142 28.738 0.059 0.000 1.192 195 Q HN 0.652 nan 8.270 nan 0.000 0.410 196 L N 3.859 125.169 121.223 0.145 0.000 2.456 196 L HA 0.090 4.429 4.340 -0.001 0.000 0.277 196 L C 0.425 177.248 176.870 -0.078 0.000 1.124 196 L CA 0.178 55.011 54.840 -0.013 0.000 0.880 196 L CB 0.402 42.441 42.059 -0.033 0.000 1.192 196 L HN 0.690 nan 8.230 nan 0.000 0.463 197 V N 1.644 121.490 119.914 -0.112 0.000 3.235 197 V HA 0.299 4.418 4.120 -0.001 0.000 0.259 197 V C 0.707 176.734 176.094 -0.112 0.000 1.133 197 V CA 0.475 62.734 62.300 -0.067 0.000 1.128 197 V CB -0.917 30.911 31.823 0.008 0.000 0.757 197 V HN 0.855 nan 8.190 nan 0.000 0.469 198 K N -0.118 120.161 120.400 -0.203 0.000 2.636 198 K HA 0.345 4.664 4.320 -0.001 0.000 0.268 198 K C -1.499 174.928 176.600 -0.288 0.000 0.958 198 K CA 0.276 56.434 56.287 -0.214 0.000 0.875 198 K CB 2.020 34.388 32.500 -0.219 0.000 1.382 198 K HN 0.228 nan 8.250 nan 0.000 0.405 199 T N 1.477 115.890 114.554 -0.235 0.000 2.892 199 T HA 0.374 4.724 4.350 -0.001 0.000 0.311 199 T C -0.806 173.770 174.700 -0.207 0.000 1.033 199 T CA -0.507 61.447 62.100 -0.243 0.000 0.991 199 T CB 0.765 69.509 68.868 -0.206 0.000 0.981 199 T HN 0.202 nan 8.240 nan 0.000 0.457 200 V N 6.343 126.124 119.914 -0.222 0.000 2.470 200 V HA 0.474 4.594 4.120 -0.001 0.000 0.276 200 V C 0.715 176.703 176.094 -0.178 0.000 1.040 200 V CA -0.210 61.976 62.300 -0.190 0.000 1.008 200 V CB 0.468 32.172 31.823 -0.199 0.000 0.990 200 V HN 0.854 nan 8.190 nan 0.000 0.477 201 V N 2.547 122.355 119.914 -0.176 0.000 3.001 201 V HA 1.159 5.278 4.120 -0.001 0.000 0.314 201 V C 0.177 176.125 176.094 -0.242 0.000 1.099 201 V CA 0.130 62.297 62.300 -0.223 0.000 0.989 201 V CB 1.605 33.289 31.823 -0.231 0.000 1.040 201 V HN 1.079 nan 8.190 nan 0.000 0.434 202 G N 0.283 108.866 108.800 -0.362 0.000 2.364 202 G HA2 0.529 4.489 3.960 -0.001 0.000 0.286 202 G HA3 0.529 4.489 3.960 -0.001 0.000 0.286 202 G C -2.470 172.091 174.900 -0.566 0.000 1.241 202 G CA -0.482 44.417 45.100 -0.335 0.000 0.887 202 G HN 0.872 nan 8.290 nan 0.000 0.484 203 W N -0.801 120.486 121.300 -0.021 0.000 3.032 203 W HA 0.759 5.419 4.660 -0.001 0.000 0.341 203 W C -0.172 176.336 176.519 -0.018 0.000 1.202 203 W CA -0.386 56.949 57.345 -0.018 0.000 1.132 203 W CB 2.429 31.879 29.460 -0.018 0.000 1.465 203 W HN 0.946 nan 8.180 nan 0.000 0.576 204 A N 1.470 124.460 122.820 0.283 0.000 2.353 204 A HA 0.774 5.094 4.320 -0.001 0.000 0.299 204 A C -1.621 176.031 177.584 0.113 0.000 1.089 204 A CA -0.607 51.513 52.037 0.138 0.000 0.736 204 A CB 0.887 19.939 19.000 0.086 0.000 1.195 204 A HN 0.407 nan 8.150 nan 0.000 0.447 205 V N 2.216 122.160 119.914 0.049 0.000 2.630 205 V HA 0.400 4.519 4.120 -0.001 0.000 0.305 205 V C -0.154 175.920 176.094 -0.032 0.000 1.046 205 V CA -0.783 61.515 62.300 -0.002 0.000 0.934 205 V CB 2.011 33.816 31.823 -0.029 0.000 1.003 205 V HN 0.869 nan 8.190 nan 0.000 0.451 206 N N 2.364 121.040 118.700 -0.040 0.000 2.817 206 N HA 0.221 4.961 4.740 -0.001 0.000 0.234 206 N C 0.474 175.953 175.510 -0.050 0.000 1.066 206 N CA -0.246 52.774 53.050 -0.051 0.000 0.926 206 N CB 0.528 38.992 38.487 -0.039 0.000 1.176 206 N HN 0.545 nan 8.380 nan 0.000 0.506 207 D N -0.349 120.020 120.400 -0.053 0.000 2.392 207 D HA -0.081 4.559 4.640 -0.001 0.000 0.228 207 D C 0.419 176.695 176.300 -0.039 0.000 1.003 207 D CA 0.522 54.495 54.000 -0.046 0.000 0.917 207 D CB 0.256 41.031 40.800 -0.042 0.000 0.890 207 D HN 0.566 nan 8.370 nan 0.000 0.532 208 S N -0.181 115.496 115.700 -0.038 0.000 2.730 208 S HA 0.224 4.694 4.470 -0.001 0.000 0.284 208 S C 0.450 175.037 174.600 -0.022 0.000 1.153 208 S CA -0.747 57.436 58.200 -0.029 0.000 0.995 208 S CB 1.759 64.942 63.200 -0.029 0.000 1.058 208 S HN -0.234 nan 8.310 nan 0.000 0.552 209 D N -0.118 120.273 120.400 -0.015 0.000 2.350 209 D HA 0.171 4.810 4.640 -0.001 0.000 0.213 209 D C 0.245 176.541 176.300 -0.006 0.000 1.031 209 D CA 0.381 54.375 54.000 -0.011 0.000 0.861 209 D CB 0.170 40.965 40.800 -0.009 0.000 0.926 209 D HN 0.506 nan 8.370 nan 0.000 0.520 210 T N 2.000 116.551 114.554 -0.005 0.000 2.794 210 T HA 0.315 4.664 4.350 -0.001 0.000 0.280 210 T C -2.726 171.974 174.700 -0.001 0.000 0.987 210 T CA -2.575 59.526 62.100 0.002 0.000 0.993 210 T CB 1.108 69.982 68.868 0.009 0.000 0.939 210 T HN -0.175 nan 8.240 nan 0.000 0.449 211 P HA 0.170 nan 4.420 nan 0.000 0.269 211 P C -0.846 176.461 177.300 0.011 0.000 1.209 211 P CA -0.304 62.800 63.100 0.006 0.000 0.776 211 P CB 0.750 32.457 31.700 0.012 0.000 0.876 212 Q N 0.629 120.431 119.800 0.003 0.000 2.266 212 Q HA 0.649 4.989 4.340 -0.001 0.000 0.261 212 Q C -0.553 175.476 176.000 0.048 0.000 0.985 212 Q CA -0.280 55.529 55.803 0.010 0.000 0.873 212 Q CB 1.726 30.424 28.738 -0.068 0.000 1.306 212 Q HN 0.454 nan 8.270 nan 0.000 0.447 213 S N 0.074 115.837 115.700 0.105 0.000 2.567 213 S HA 0.621 5.090 4.470 -0.001 0.000 0.270 213 S C -0.619 174.105 174.600 0.207 0.000 1.152 213 S CA 0.223 58.499 58.200 0.127 0.000 0.835 213 S CB 1.310 64.557 63.200 0.079 0.000 1.115 213 S HN 1.079 nan 8.310 nan 0.000 0.459 214 G N 1.228 110.127 108.800 0.164 0.000 2.142 214 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.225 214 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.225 214 G C -0.824 174.092 174.900 0.026 0.000 1.015 214 G CA 0.391 45.548 45.100 0.094 0.000 0.716 214 G HN 0.722 nan 8.290 nan 0.000 0.508 215 Y N 0.132 120.443 120.300 0.019 0.000 2.492 215 Y HA 0.564 5.113 4.550 -0.001 0.000 0.346 215 Y C -0.277 175.637 175.900 0.023 0.000 0.997 215 Y CA -1.464 56.648 58.100 0.020 0.000 1.025 215 Y CB 1.825 40.297 38.460 0.021 0.000 1.263 215 Y HN 0.075 nan 8.280 nan 0.000 0.454 216 D N 1.809 122.300 120.400 0.151 0.000 2.185 216 D HA 0.487 5.126 4.640 -0.001 0.000 0.247 216 D C -1.025 175.340 176.300 0.107 0.000 1.027 216 D CA -0.390 53.671 54.000 0.100 0.000 0.861 216 D CB 2.864 43.698 40.800 0.057 0.000 1.202 216 D HN 0.174 nan 8.370 nan 0.000 0.453 217 V N 2.226 122.192 119.914 0.086 0.000 2.328 217 V HA 0.266 4.385 4.120 -0.001 0.000 0.278 217 V C 0.378 176.511 176.094 0.065 0.000 1.021 217 V CA -0.252 62.092 62.300 0.074 0.000 0.838 217 V CB 1.450 33.309 31.823 0.060 0.000 0.999 217 V HN 0.475 nan 8.190 nan 0.000 0.447 218 T N 6.131 120.724 114.554 0.065 0.000 2.859 218 T HA 0.679 5.029 4.350 -0.001 0.000 0.281 218 T C -0.717 174.028 174.700 0.075 0.000 1.005 218 T CA -0.275 61.866 62.100 0.068 0.000 1.025 218 T CB 1.522 70.427 68.868 0.061 0.000 0.977 218 T HN 0.439 nan 8.240 nan 0.000 0.458 219 L N 4.428 125.710 121.223 0.099 0.000 2.365 219 L HA 0.769 5.109 4.340 -0.001 0.000 0.273 219 L C -0.734 176.252 176.870 0.192 0.000 1.000 219 L CA -0.486 54.432 54.840 0.129 0.000 0.819 219 L CB 1.108 43.242 42.059 0.126 0.000 1.284 219 L HN 0.662 nan 8.230 nan 0.000 0.418 220 R N 3.619 124.245 120.500 0.210 0.000 2.564 220 R HA 0.596 4.936 4.340 -0.001 0.000 0.284 220 R C -1.940 174.535 176.300 0.291 0.000 1.031 220 R CA -0.700 55.517 56.100 0.195 0.000 0.904 220 R CB 1.323 31.672 30.300 0.081 0.000 1.199 220 R HN 0.643 nan 8.270 nan 0.000 0.443 221 Y N -1.451 118.908 120.300 0.098 0.000 2.638 221 Y HA 0.638 5.188 4.550 -0.001 0.000 0.339 221 Y C -1.182 174.782 175.900 0.107 0.000 1.084 221 Y CA -1.764 56.414 58.100 0.131 0.000 1.068 221 Y CB 1.397 39.997 38.460 0.233 0.000 1.294 221 Y HN 0.426 nan 8.280 nan 0.000 0.480 222 D N 1.265 121.768 120.400 0.171 0.000 2.454 222 D HA 0.367 5.007 4.640 -0.001 0.000 0.247 222 D C -0.820 175.535 176.300 0.091 0.000 1.129 222 D CA -0.075 53.959 54.000 0.056 0.000 0.877 222 D CB 1.304 42.138 40.800 0.058 0.000 1.082 222 D HN 0.799 nan 8.370 nan 0.000 0.537 223 T N -0.997 113.592 114.554 0.057 0.000 2.950 223 T HA 0.882 5.232 4.350 -0.001 0.000 0.288 223 T C 0.078 174.772 174.700 -0.010 0.000 1.035 223 T CA -0.916 61.193 62.100 0.016 0.000 1.028 223 T CB 2.089 70.993 68.868 0.060 0.000 1.109 223 T HN 0.171 nan 8.240 nan 0.000 0.514 224 A N 0.666 123.465 122.820 -0.036 0.000 2.311 224 A HA 0.757 5.076 4.320 -0.001 0.000 0.334 224 A C 0.014 177.601 177.584 0.005 0.000 1.139 224 A CA -0.817 51.212 52.037 -0.013 0.000 0.830 224 A CB 1.172 20.159 19.000 -0.022 0.000 1.234 224 A HN 0.828 nan 8.150 nan 0.000 0.483 225 T N 2.480 117.053 114.554 0.031 0.000 2.815 225 T HA 0.368 4.718 4.350 -0.001 0.000 0.289 225 T C -0.744 174.010 174.700 0.091 0.000 1.000 225 T CA -0.554 61.581 62.100 0.059 0.000 0.958 225 T CB 0.224 69.129 68.868 0.062 0.000 0.944 225 T HN 0.613 nan 8.240 nan 0.000 0.442 226 N N 4.386 123.117 118.700 0.052 0.000 2.425 226 N HA 0.389 5.129 4.740 -0.001 0.000 0.268 226 N C -0.707 174.820 175.510 0.029 0.000 0.991 226 N CA -0.563 52.493 53.050 0.011 0.000 0.931 226 N CB 1.633 40.085 38.487 -0.057 0.000 1.130 226 N HN 0.657 nan 8.380 nan 0.000 0.493 227 W N 0.900 122.065 121.300 -0.225 0.000 2.975 227 W HA 0.700 5.359 4.660 -0.001 0.000 0.342 227 W C -1.283 175.027 176.519 -0.348 0.000 1.168 227 W CA -0.985 56.143 57.345 -0.362 0.000 1.141 227 W CB 1.048 30.283 29.460 -0.376 0.000 1.445 227 W HN 0.288 nan 8.180 nan 0.000 0.560 228 S N 0.962 116.318 115.700 -0.573 0.000 2.537 228 S HA 0.609 5.078 4.470 -0.001 0.000 0.270 228 S C -1.454 172.893 174.600 -0.421 0.000 1.142 228 S CA -0.770 57.037 58.200 -0.654 0.000 0.870 228 S CB 1.567 64.515 63.200 -0.420 0.000 1.112 228 S HN 0.627 nan 8.310 nan 0.000 0.466 229 K N 0.428 120.628 120.400 -0.333 0.000 2.508 229 K HA 0.730 5.049 4.320 -0.001 0.000 0.260 229 K C -1.095 175.530 176.600 0.042 0.000 0.949 229 K CA -0.773 55.505 56.287 -0.015 0.000 0.834 229 K CB 1.580 34.154 32.500 0.122 0.000 1.365 229 K HN 0.569 nan 8.250 nan 0.000 0.437 230 T N -0.776 113.905 114.554 0.212 0.000 2.888 230 T HA 0.408 4.758 4.350 -0.001 0.000 0.284 230 T C -0.562 174.316 174.700 0.297 0.000 1.017 230 T CA -0.954 61.243 62.100 0.162 0.000 1.022 230 T CB 0.710 69.629 68.868 0.084 0.000 1.013 230 T HN 0.664 nan 8.240 nan 0.000 0.465 231 N N 1.550 120.374 118.700 0.208 0.000 2.558 231 N HA 0.277 5.017 4.740 -0.001 0.000 0.242 231 N C 0.768 176.320 175.510 0.069 0.000 0.979 231 N CA -0.597 52.603 53.050 0.251 0.000 0.931 231 N CB 1.279 39.912 38.487 0.243 0.000 1.122 231 N HN 0.597 nan 8.380 nan 0.000 0.508 232 T N 1.040 115.566 114.554 -0.046 0.000 2.622 232 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 232 T C 0.360 174.770 174.700 -0.483 0.000 1.047 232 T CA 1.704 63.603 62.100 -0.334 0.000 1.159 232 T CB -0.136 68.399 68.868 -0.555 0.000 0.863 232 T HN 0.368 nan 8.240 nan 0.000 0.422 233 Y N -0.816 119.524 120.300 0.066 0.000 2.645 233 Y HA 0.610 5.159 4.550 -0.001 0.000 0.341 233 Y C 1.797 177.728 175.900 0.052 0.000 1.234 233 Y CA -0.916 57.209 58.100 0.042 0.000 1.352 233 Y CB 0.180 38.648 38.460 0.014 0.000 1.556 233 Y HN 0.015 nan 8.280 nan 0.000 0.607 234 G N -0.655 108.290 108.800 0.241 0.000 2.796 234 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.210 234 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.210 234 G C 1.297 176.245 174.900 0.081 0.000 1.146 234 G CA 0.106 45.285 45.100 0.132 0.000 0.779 234 G HN 0.459 nan 8.290 nan 0.000 0.535 235 L N 2.115 123.362 121.223 0.040 0.000 2.081 235 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 235 L C 2.852 179.706 176.870 -0.028 0.000 1.080 235 L CA 2.299 57.078 54.840 -0.102 0.000 0.754 235 L CB -0.628 41.307 42.059 -0.206 0.000 0.893 235 L HN 0.241 nan 8.230 nan 0.000 0.433 236 S N -0.400 115.358 115.700 0.097 0.000 2.422 236 S HA -0.332 4.137 4.470 -0.001 0.000 0.241 236 S C 1.626 176.358 174.600 0.220 0.000 1.076 236 S CA 1.960 60.294 58.200 0.222 0.000 1.066 236 S CB -0.790 62.606 63.200 0.326 0.000 0.890 236 S HN 0.693 nan 8.310 nan 0.000 0.465 237 E N 0.821 121.109 120.200 0.147 0.000 2.358 237 E HA 0.009 4.359 4.350 -0.001 0.000 0.195 237 E C 1.426 178.109 176.600 0.139 0.000 1.010 237 E CA 0.589 57.073 56.400 0.140 0.000 0.856 237 E CB -0.055 29.709 29.700 0.106 0.000 0.795 237 E HN 0.518 nan 8.360 nan 0.000 0.504 238 K N 1.010 121.479 120.400 0.115 0.000 2.373 238 K HA 0.107 4.427 4.320 -0.001 0.000 0.202 238 K C 0.213 176.960 176.600 0.245 0.000 1.025 238 K CA -0.105 56.288 56.287 0.176 0.000 1.115 238 K CB 1.350 33.957 32.500 0.179 0.000 0.858 238 K HN -0.039 nan 8.250 nan 0.000 0.525 239 V N -0.235 119.799 119.914 0.200 0.000 2.612 239 V HA 0.621 4.741 4.120 -0.001 0.000 0.301 239 V C -0.328 175.912 176.094 0.244 0.000 1.046 239 V CA -0.205 62.233 62.300 0.230 0.000 0.946 239 V CB 1.561 33.458 31.823 0.123 0.000 1.003 239 V HN 0.246 nan 8.190 nan 0.000 0.459 240 T N 1.206 115.890 114.554 0.217 0.000 2.816 240 T HA 0.665 5.014 4.350 -0.001 0.000 0.299 240 T C -0.332 174.473 174.700 0.174 0.000 1.230 240 T CA -0.334 61.895 62.100 0.215 0.000 1.007 240 T CB 1.562 70.540 68.868 0.183 0.000 1.289 240 T HN 1.004 nan 8.240 nan 0.000 0.508 241 T N 1.615 116.285 114.554 0.194 0.000 2.867 241 T HA 0.467 4.817 4.350 -0.001 0.000 0.282 241 T C 0.796 175.575 174.700 0.130 0.000 1.000 241 T CA -1.069 61.133 62.100 0.170 0.000 1.042 241 T CB 1.611 70.640 68.868 0.269 0.000 0.973 241 T HN 0.500 nan 8.240 nan 0.000 0.465 242 K N 1.767 122.225 120.400 0.096 0.000 2.155 242 K HA 0.058 4.378 4.320 -0.001 0.000 0.203 242 K C 0.669 177.318 176.600 0.082 0.000 1.052 242 K CA 0.864 57.199 56.287 0.079 0.000 0.948 242 K CB -0.102 32.432 32.500 0.056 0.000 0.728 242 K HN 0.821 nan 8.250 nan 0.000 0.448 243 N N 0.656 119.416 118.700 0.101 0.000 2.369 243 N HA 0.080 4.820 4.740 -0.001 0.000 0.287 243 N C -0.856 174.748 175.510 0.157 0.000 1.067 243 N CA -0.689 52.421 53.050 0.100 0.000 0.888 243 N CB 2.111 40.641 38.487 0.072 0.000 1.616 243 N HN -0.101 nan 8.380 nan 0.000 0.482 244 K N 0.642 121.114 120.400 0.120 0.000 2.457 244 K HA 0.092 4.412 4.320 -0.001 0.000 0.269 244 K C -0.864 175.856 176.600 0.201 0.000 0.969 244 K CA 0.238 56.587 56.287 0.103 0.000 0.921 244 K CB 0.106 32.614 32.500 0.014 0.000 0.940 244 K HN 0.574 nan 8.250 nan 0.000 0.517 245 F N -2.587 117.351 119.950 -0.020 0.000 2.678 245 F HA 0.481 5.008 4.527 -0.000 0.000 0.308 245 F C -1.455 174.311 175.800 -0.057 0.000 1.118 245 F CA -1.528 56.446 58.000 -0.045 0.000 0.959 245 F CB 1.114 40.076 39.000 -0.064 0.000 1.305 245 F HN 0.216 nan 8.300 nan 0.000 0.443 246 K N 1.914 122.345 120.400 0.051 0.000 2.185 246 K HA 0.082 4.402 4.320 -0.001 0.000 0.271 246 K C -0.613 175.999 176.600 0.020 0.000 1.013 246 K CA -0.315 55.942 56.287 -0.049 0.000 0.943 246 K CB 1.050 33.544 32.500 -0.010 0.000 0.998 246 K HN 0.851 nan 8.250 nan 0.000 0.468 247 W N 5.837 126.976 121.300 -0.268 0.000 2.251 247 W HA 0.049 4.709 4.660 -0.001 0.000 0.327 247 W C -1.911 174.478 176.519 -0.215 0.000 1.361 247 W CA -1.308 55.887 57.345 -0.250 0.000 1.234 247 W CB 0.258 29.435 29.460 -0.472 0.000 1.212 247 W HN 0.357 nan 8.180 nan 0.000 0.557 248 P HA -0.088 nan 4.420 nan 0.000 0.265 248 P C -0.506 176.721 177.300 -0.121 0.000 1.187 248 P CA -0.121 62.759 63.100 -0.366 0.000 0.766 248 P CB 0.720 31.957 31.700 -0.770 0.000 0.820 249 L N 4.483 125.684 121.223 -0.038 0.000 2.361 249 L HA 0.228 4.568 4.340 -0.001 0.000 0.278 249 L C -0.702 176.197 176.870 0.048 0.000 1.113 249 L CA 0.030 54.884 54.840 0.023 0.000 0.849 249 L CB 0.360 42.424 42.059 0.008 0.000 1.155 249 L HN 0.092 nan 8.230 nan 0.000 0.452 250 V N 6.214 126.177 119.914 0.081 0.000 2.525 250 V HA 0.896 5.016 4.120 -0.001 0.000 0.299 250 V C 0.490 176.629 176.094 0.075 0.000 1.034 250 V CA 0.160 62.483 62.300 0.039 0.000 0.863 250 V CB 0.563 32.323 31.823 -0.104 0.000 0.999 250 V HN 1.208 nan 8.190 nan 0.000 0.423 251 G N 5.001 113.827 108.800 0.044 0.000 2.512 251 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.210 251 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.210 251 G C 0.113 175.031 174.900 0.030 0.000 1.295 251 G CA 0.393 45.525 45.100 0.054 0.000 0.934 251 G HN 0.654 nan 8.290 nan 0.000 0.554 252 E N -0.634 119.579 120.200 0.022 0.000 2.340 252 E HA 0.210 4.560 4.350 -0.001 0.000 0.198 252 E C 1.486 178.039 176.600 -0.079 0.000 0.961 252 E CA 0.571 56.958 56.400 -0.023 0.000 0.905 252 E CB 0.334 30.023 29.700 -0.019 0.000 0.884 252 E HN 0.707 nan 8.360 nan 0.000 0.491 253 T N 2.186 116.729 114.554 -0.019 0.000 2.666 253 T HA -0.095 4.255 4.350 -0.001 0.000 0.265 253 T C 0.074 174.724 174.700 -0.083 0.000 1.009 253 T CA 0.024 62.108 62.100 -0.027 0.000 1.238 253 T CB -0.000 68.945 68.868 0.129 0.000 0.969 253 T HN -0.082 nan 8.240 nan 0.000 0.515 254 E N 3.833 123.871 120.200 -0.270 0.000 2.373 254 E HA 0.502 4.852 4.350 -0.001 0.000 0.263 254 E C -0.076 176.492 176.600 -0.053 0.000 1.073 254 E CA -0.248 56.052 56.400 -0.167 0.000 0.894 254 E CB 1.251 30.808 29.700 -0.238 0.000 1.008 254 E HN 0.661 nan 8.360 nan 0.000 0.420 255 L N 0.443 121.661 121.223 -0.009 0.000 2.518 255 L HA 0.321 4.660 4.340 -0.001 0.000 0.257 255 L C -0.436 176.424 176.870 -0.016 0.000 0.980 255 L CA -0.751 54.099 54.840 0.018 0.000 0.837 255 L CB 2.157 44.250 42.059 0.056 0.000 1.410 255 L HN 0.317 nan 8.230 nan 0.000 0.410 256 S N 2.263 117.940 115.700 -0.038 0.000 2.664 256 S HA 0.733 5.203 4.470 -0.001 0.000 0.262 256 S C -1.100 173.425 174.600 -0.125 0.000 1.229 256 S CA -0.305 57.857 58.200 -0.063 0.000 1.151 256 S CB 0.154 63.327 63.200 -0.046 0.000 1.054 256 S HN 0.474 nan 8.310 nan 0.000 0.483 257 I N 4.121 124.572 120.570 -0.199 0.000 2.499 257 I HA 0.464 4.634 4.170 -0.001 0.000 0.288 257 I C -0.650 175.276 176.117 -0.318 0.000 1.048 257 I CA -0.584 60.475 61.300 -0.401 0.000 1.062 257 I CB 2.215 39.761 38.000 -0.757 0.000 1.238 257 I HN 0.681 nan 8.210 nan 0.000 0.426 258 E N 7.223 127.247 120.200 -0.293 0.000 2.246 258 E HA 0.534 4.884 4.350 -0.001 0.000 0.266 258 E C -1.372 175.033 176.600 -0.324 0.000 0.880 258 E CA -0.824 55.407 56.400 -0.282 0.000 0.762 258 E CB 2.117 31.718 29.700 -0.165 0.000 1.180 258 E HN 0.281 nan 8.360 nan 0.000 0.416 259 I N 2.166 122.415 120.570 -0.534 0.000 2.519 259 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 259 I C 0.659 176.636 176.117 -0.234 0.000 1.047 259 I CA -0.510 60.534 61.300 -0.426 0.000 1.381 259 I CB 0.875 38.478 38.000 -0.661 0.000 1.417 259 I HN 0.778 nan 8.210 nan 0.000 0.540 260 A N 4.762 127.530 122.820 -0.085 0.000 2.302 260 A HA 0.734 5.054 4.320 -0.001 0.000 0.285 260 A C 0.276 177.891 177.584 0.052 0.000 1.105 260 A CA -0.413 51.617 52.037 -0.011 0.000 0.816 260 A CB 0.660 19.665 19.000 0.008 0.000 1.067 260 A HN 0.877 nan 8.150 nan 0.000 0.489 261 A N 1.064 123.924 122.820 0.067 0.000 2.287 261 A HA 0.504 4.823 4.320 -0.001 0.000 0.273 261 A C 0.723 178.363 177.584 0.093 0.000 1.091 261 A CA -0.169 51.927 52.037 0.098 0.000 0.817 261 A CB -0.160 18.890 19.000 0.084 0.000 1.069 261 A HN 1.231 nan 8.150 nan 0.000 0.492 262 N N -0.706 118.057 118.700 0.106 0.000 2.661 262 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 262 N C -0.078 175.492 175.510 0.100 0.000 1.142 262 N CA 1.738 54.847 53.050 0.100 0.000 0.727 262 N CB -0.996 37.537 38.487 0.077 0.000 1.099 262 N HN 0.853 nan 8.380 nan 0.000 0.558 263 Q N 0.702 120.569 119.800 0.112 0.000 2.310 263 Q HA 0.304 4.643 4.340 -0.001 0.000 0.270 263 Q C -0.343 175.742 176.000 0.142 0.000 1.025 263 Q CA -0.539 55.325 55.803 0.101 0.000 0.772 263 Q CB 1.363 30.142 28.738 0.069 0.000 1.253 263 Q HN 0.263 nan 8.270 nan 0.000 0.450 264 S N 4.326 120.114 115.700 0.147 0.000 2.626 264 S HA -0.116 4.353 4.470 -0.001 0.000 0.303 264 S C 0.999 175.741 174.600 0.236 0.000 1.256 264 S CA -0.380 57.940 58.200 0.200 0.000 1.069 264 S CB 0.247 63.547 63.200 0.166 0.000 0.807 264 S HN 0.923 nan 8.310 nan 0.000 0.500 265 W N 3.858 125.223 121.300 0.108 0.000 2.290 265 W HA -0.357 4.302 4.660 -0.000 0.000 0.323 265 W C 2.148 178.747 176.519 0.134 0.000 1.260 265 W CA 2.197 59.620 57.345 0.130 0.000 1.266 265 W CB -1.011 28.538 29.460 0.148 0.000 1.149 265 W HN 0.971 nan 8.180 nan 0.000 0.482 266 A N 0.541 123.525 122.820 0.273 0.000 1.940 266 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 266 A C 2.035 179.638 177.584 0.030 0.000 1.176 266 A CA 2.866 54.988 52.037 0.143 0.000 0.631 266 A CB -1.301 17.797 19.000 0.163 0.000 0.814 266 A HN 0.447 nan 8.150 nan 0.000 0.446 267 S N -0.643 115.081 115.700 0.039 0.000 2.453 267 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 267 S C 0.849 175.414 174.600 -0.058 0.000 1.005 267 S CA 0.473 58.672 58.200 -0.002 0.000 0.949 267 S CB -0.276 62.937 63.200 0.021 0.000 0.774 267 S HN 0.665 nan 8.310 nan 0.000 0.510 268 Q N 1.722 121.464 119.800 -0.097 0.000 2.503 268 Q HA 0.379 4.719 4.340 -0.001 0.000 0.227 268 Q C -0.753 175.108 176.000 -0.232 0.000 1.109 268 Q CA -0.335 55.391 55.803 -0.130 0.000 0.922 268 Q CB 0.398 29.078 28.738 -0.097 0.000 1.249 268 Q HN 0.273 nan 8.270 nan 0.000 0.530 269 N N 1.518 120.036 118.700 -0.303 0.000 2.275 269 N HA 0.250 4.989 4.740 -0.001 0.000 0.236 269 N C -0.043 174.964 175.510 -0.837 0.000 1.154 269 N CA 0.258 53.043 53.050 -0.442 0.000 0.866 269 N CB 1.590 39.913 38.487 -0.273 0.000 1.093 269 N HN 0.718 nan 8.380 nan 0.000 0.515 270 G N -1.509 106.516 108.800 -1.292 0.000 2.325 270 G HA2 0.429 4.389 3.960 -0.001 0.000 0.285 270 G HA3 0.429 4.389 3.960 -0.001 0.000 0.285 270 G C -0.597 173.643 174.900 -1.100 0.000 1.303 270 G CA -0.098 43.880 45.100 -1.870 0.000 0.970 270 G HN 0.517 nan 8.290 nan 0.000 0.490 271 G N -1.894 106.389 108.800 -0.861 0.000 2.361 271 G HA2 0.554 4.513 3.960 -0.001 0.000 0.331 271 G HA3 0.554 4.513 3.960 -0.001 0.000 0.331 271 G C -0.548 174.256 174.900 -0.161 0.000 1.324 271 G CA 0.707 45.596 45.100 -0.350 0.000 0.984 271 G HN 2.139 nan 8.290 nan 0.000 0.586 272 S N -0.745 114.924 115.700 -0.053 0.000 2.449 272 S HA 0.814 5.284 4.470 -0.001 0.000 0.310 272 S C -0.003 174.622 174.600 0.041 0.000 1.096 272 S CA 0.638 58.840 58.200 0.005 0.000 1.095 272 S CB 1.248 64.429 63.200 -0.030 0.000 1.007 272 S HN 2.008 nan 8.310 nan 0.000 0.474 273 T N 1.829 116.423 114.554 0.066 0.000 2.881 273 T HA 0.589 4.939 4.350 -0.001 0.000 0.291 273 T C 0.026 174.740 174.700 0.022 0.000 0.990 273 T CA -0.505 61.623 62.100 0.046 0.000 0.976 273 T CB 1.023 69.927 68.868 0.060 0.000 0.970 273 T HN 0.706 nan 8.240 nan 0.000 0.438 274 T N 1.828 116.386 114.554 0.007 0.000 2.874 274 T HA 0.706 5.055 4.350 -0.001 0.000 0.281 274 T C -0.070 174.624 174.700 -0.011 0.000 0.994 274 T CA -0.383 61.716 62.100 -0.002 0.000 1.015 274 T CB 1.148 70.014 68.868 -0.003 0.000 1.028 274 T HN 0.763 nan 8.240 nan 0.000 0.523 275 T N 1.237 115.777 114.554 -0.023 0.000 2.883 275 T HA 0.544 4.893 4.350 -0.001 0.000 0.301 275 T C -0.892 173.755 174.700 -0.089 0.000 1.158 275 T CA -0.812 61.260 62.100 -0.048 0.000 1.007 275 T CB 1.889 70.727 68.868 -0.051 0.000 1.186 275 T HN 0.626 nan 8.240 nan 0.000 0.499 276 S N 1.781 117.420 115.700 -0.102 0.000 2.498 276 S HA 0.623 5.092 4.470 -0.001 0.000 0.324 276 S C -0.772 173.710 174.600 -0.198 0.000 1.071 276 S CA -0.581 57.535 58.200 -0.138 0.000 1.113 276 S CB -0.015 63.142 63.200 -0.071 0.000 0.976 276 S HN 0.384 nan 8.310 nan 0.000 0.462 277 L N 2.838 123.818 121.223 -0.404 0.000 2.342 277 L HA 0.705 5.045 4.340 -0.001 0.000 0.271 277 L C -0.017 176.650 176.870 -0.338 0.000 1.008 277 L CA -0.401 54.171 54.840 -0.446 0.000 0.818 277 L CB 2.111 43.776 42.059 -0.657 0.000 1.296 277 L HN 0.658 nan 8.230 nan 0.000 0.427 278 S N 1.085 116.734 115.700 -0.084 0.000 2.721 278 S HA 0.469 4.938 4.470 -0.001 0.000 0.264 278 S C -0.830 173.835 174.600 0.108 0.000 1.161 278 S CA -0.867 57.364 58.200 0.051 0.000 1.113 278 S CB 1.364 64.582 63.200 0.029 0.000 1.079 278 S HN 0.553 nan 8.310 nan 0.000 0.479 279 Q N 2.146 122.063 119.800 0.195 0.000 2.354 279 Q HA 0.693 5.032 4.340 -0.001 0.000 0.244 279 Q C -0.274 175.793 176.000 0.112 0.000 0.969 279 Q CA 0.347 56.251 55.803 0.168 0.000 0.885 279 Q CB 1.161 30.030 28.738 0.219 0.000 1.241 279 Q HN 1.010 nan 8.270 nan 0.000 0.461 280 S N 1.253 117.005 115.700 0.086 0.000 2.552 280 S HA 0.705 5.175 4.470 -0.001 0.000 0.272 280 S C -1.877 172.759 174.600 0.059 0.000 1.150 280 S CA -0.779 57.462 58.200 0.069 0.000 0.849 280 S CB 1.284 64.522 63.200 0.062 0.000 1.113 280 S HN 0.596 nan 8.310 nan 0.000 0.458 281 V N 1.650 121.598 119.914 0.056 0.000 3.007 281 V HA 0.841 4.961 4.120 -0.001 0.000 0.311 281 V C -1.007 175.122 176.094 0.058 0.000 1.120 281 V CA -0.915 61.416 62.300 0.051 0.000 0.980 281 V CB 2.313 34.162 31.823 0.045 0.000 1.033 281 V HN 1.118 nan 8.190 nan 0.000 0.429 282 R N 5.754 126.287 120.500 0.056 0.000 2.575 282 R HA 0.542 4.882 4.340 -0.001 0.000 0.281 282 R C -2.534 173.805 176.300 0.065 0.000 1.272 282 R CA -1.404 54.736 56.100 0.066 0.000 1.417 282 R CB 0.724 31.057 30.300 0.054 0.000 1.121 282 R HN 0.613 nan 8.270 nan 0.000 0.583 283 P HA 0.185 nan 4.420 nan 0.000 0.274 283 P C -0.846 176.491 177.300 0.062 0.000 1.246 283 P CA -0.284 62.852 63.100 0.059 0.000 0.795 283 P CB 1.227 32.960 31.700 0.055 0.000 1.006 284 T N 0.645 115.229 114.554 0.051 0.000 3.064 284 T HA 0.280 4.630 4.350 -0.001 0.000 0.367 284 T C -0.693 174.030 174.700 0.039 0.000 1.202 284 T CA -0.388 61.740 62.100 0.047 0.000 1.133 284 T CB 0.169 69.062 68.868 0.042 0.000 1.074 284 T HN 0.264 nan 8.240 nan 0.000 0.519 285 V N 7.201 127.134 119.914 0.031 0.000 2.394 285 V HA 0.593 4.713 4.120 -0.001 0.000 0.282 285 V C -2.231 173.872 176.094 0.014 0.000 1.031 285 V CA -2.452 59.863 62.300 0.025 0.000 0.881 285 V CB 1.366 33.202 31.823 0.022 0.000 0.982 285 V HN 0.490 nan 8.190 nan 0.000 0.451 286 P HA 0.164 nan 4.420 nan 0.000 0.271 286 P C -0.282 177.016 177.300 -0.003 0.000 1.233 286 P CA -0.093 63.012 63.100 0.008 0.000 0.789 286 P CB 0.676 32.382 31.700 0.010 0.000 0.951 287 A N 2.483 125.299 122.820 -0.005 0.000 2.520 287 A HA 0.000 4.320 4.320 -0.001 0.000 0.235 287 A C 0.758 178.330 177.584 -0.021 0.000 1.065 287 A CA -0.157 51.872 52.037 -0.013 0.000 0.764 287 A CB -0.664 18.330 19.000 -0.010 0.000 1.002 287 A HN 0.656 nan 8.150 nan 0.000 0.502 288 R N 0.269 120.752 120.500 -0.028 0.000 3.109 288 R HA -0.151 4.188 4.340 -0.001 0.000 0.241 288 R C -0.365 175.909 176.300 -0.044 0.000 0.882 288 R CA 0.988 57.066 56.100 -0.038 0.000 0.604 288 R CB -2.563 27.716 30.300 -0.034 0.000 1.040 288 R HN 0.570 nan 8.270 nan 0.000 0.480 289 S N -0.174 115.500 115.700 -0.043 0.000 2.638 289 S HA 0.688 5.158 4.470 -0.001 0.000 0.274 289 S C -0.821 173.752 174.600 -0.046 0.000 1.157 289 S CA -1.098 57.075 58.200 -0.045 0.000 0.826 289 S CB 2.622 65.811 63.200 -0.017 0.000 1.139 289 S HN 0.446 nan 8.310 nan 0.000 0.474 290 K N 0.490 120.863 120.400 -0.045 0.000 2.502 290 K HA 0.760 5.080 4.320 -0.001 0.000 0.257 290 K C -1.359 175.331 176.600 0.151 0.000 0.938 290 K CA -0.878 55.408 56.287 -0.001 0.000 0.819 290 K CB 1.365 33.765 32.500 -0.167 0.000 1.333 290 K HN 0.684 nan 8.250 nan 0.000 0.434 291 I N -1.603 119.140 120.570 0.288 0.000 2.646 291 I HA 0.555 4.724 4.170 -0.001 0.000 0.299 291 I C -2.724 173.649 176.117 0.426 0.000 1.036 291 I CA -2.904 58.589 61.300 0.322 0.000 1.074 291 I CB 2.208 40.300 38.000 0.153 0.000 1.258 291 I HN 0.448 nan 8.210 nan 0.000 0.430 292 P HA 0.184 nan 4.420 nan 0.000 0.279 292 P C -0.682 176.470 177.300 -0.247 0.000 1.239 292 P CA -0.191 62.661 63.100 -0.413 0.000 0.789 292 P CB 1.755 33.155 31.700 -0.500 0.000 0.933 293 V N 0.843 120.582 119.914 -0.292 0.000 2.588 293 V HA 0.634 4.754 4.120 -0.001 0.000 0.304 293 V C -0.679 175.299 176.094 -0.193 0.000 1.042 293 V CA -0.925 61.279 62.300 -0.161 0.000 0.877 293 V CB 1.868 33.641 31.823 -0.083 0.000 0.996 293 V HN 0.439 nan 8.190 nan 0.000 0.425 294 K N 4.467 124.780 120.400 -0.145 0.000 2.259 294 K HA 0.831 5.151 4.320 -0.001 0.000 0.252 294 K C -1.495 175.034 176.600 -0.120 0.000 0.936 294 K CA -0.919 55.281 56.287 -0.146 0.000 0.810 294 K CB 1.996 34.423 32.500 -0.122 0.000 1.143 294 K HN 0.870 nan 8.250 nan 0.000 0.427 295 I N 2.850 123.331 120.570 -0.148 0.000 2.529 295 I HA 0.173 4.343 4.170 -0.001 0.000 0.284 295 I C -0.877 175.102 176.117 -0.230 0.000 1.088 295 I CA -0.479 60.726 61.300 -0.158 0.000 1.062 295 I CB 2.092 39.992 38.000 -0.167 0.000 1.218 295 I HN 0.520 nan 8.210 nan 0.000 0.442 296 E N 6.619 126.678 120.200 -0.234 0.000 2.130 296 E HA 0.469 4.819 4.350 -0.001 0.000 0.284 296 E C -1.005 175.205 176.600 -0.650 0.000 1.018 296 E CA -0.492 55.658 56.400 -0.417 0.000 0.817 296 E CB 1.431 30.907 29.700 -0.373 0.000 1.078 296 E HN 0.431 nan 8.360 nan 0.000 0.396 297 L N 4.570 125.365 121.223 -0.712 0.000 2.275 297 L HA 0.403 4.743 4.340 -0.001 0.000 0.288 297 L C -0.810 175.652 176.870 -0.681 0.000 1.046 297 L CA -0.612 53.826 54.840 -0.671 0.000 0.805 297 L CB 0.292 41.904 42.059 -0.745 0.000 1.193 297 L HN 0.512 nan 8.230 nan 0.000 0.426 298 Y N 1.896 122.020 120.300 -0.293 0.000 2.598 298 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 298 Y C -0.126 175.573 175.900 -0.335 0.000 1.038 298 Y CA -0.977 56.882 58.100 -0.402 0.000 1.100 298 Y CB 1.924 39.845 38.460 -0.898 0.000 1.281 298 Y HN 0.381 nan 8.280 nan 0.000 0.488 299 K N 0.947 121.344 120.400 -0.005 0.000 2.316 299 K HA 0.918 5.238 4.320 -0.001 0.000 0.251 299 K C -1.540 175.093 176.600 0.055 0.000 0.934 299 K CA -0.621 55.671 56.287 0.007 0.000 0.802 299 K CB 1.689 34.203 32.500 0.022 0.000 1.171 299 K HN 0.831 nan 8.250 nan 0.000 0.426 300 A N 2.444 125.330 122.820 0.110 0.000 2.594 300 A HA 0.677 4.997 4.320 -0.001 0.000 0.291 300 A C -2.020 175.635 177.584 0.119 0.000 1.105 300 A CA -0.769 51.360 52.037 0.153 0.000 0.694 300 A CB 1.445 20.631 19.000 0.310 0.000 1.291 300 A HN 0.826 nan 8.150 nan 0.000 0.410 301 D N -0.739 119.722 120.400 0.103 0.000 2.655 301 D HA 0.615 5.255 4.640 -0.001 0.000 0.229 301 D C -0.817 175.538 176.300 0.092 0.000 1.229 301 D CA -0.394 53.649 54.000 0.071 0.000 0.807 301 D CB 1.107 41.922 40.800 0.026 0.000 1.514 301 D HN 0.773 nan 8.370 nan 0.000 0.444 302 I N -2.157 118.464 120.570 0.084 0.000 2.769 302 I HA 0.808 4.977 4.170 -0.001 0.000 0.298 302 I C -1.146 175.000 176.117 0.048 0.000 1.128 302 I CA -0.775 60.615 61.300 0.150 0.000 1.031 302 I CB 1.351 39.549 38.000 0.331 0.000 1.235 302 I HN 0.422 nan 8.210 nan 0.000 0.423 303 S N 4.731 120.496 115.700 0.108 0.000 2.619 303 S HA 0.871 5.341 4.470 -0.001 0.000 0.280 303 S C -1.501 173.226 174.600 0.212 0.000 1.150 303 S CA -0.527 57.694 58.200 0.035 0.000 0.978 303 S CB 1.737 64.959 63.200 0.036 0.000 1.041 303 S HN 0.759 nan 8.310 nan 0.000 0.485 304 Y N 0.375 120.833 120.300 0.263 0.000 2.620 304 Y HA 0.645 5.194 4.550 -0.000 0.000 0.331 304 Y C -3.471 172.640 175.900 0.351 0.000 1.173 304 Y CA -2.327 55.936 58.100 0.271 0.000 1.076 304 Y CB 0.479 39.082 38.460 0.238 0.000 1.336 304 Y HN 0.362 nan 8.280 nan 0.000 0.459 305 P HA 0.227 nan 4.420 nan 0.000 0.286 305 P C -1.317 176.308 177.300 0.542 0.000 1.269 305 P CA 0.205 63.531 63.100 0.378 0.000 0.787 305 P CB 1.159 32.980 31.700 0.200 0.000 0.920 306 Y N 0.294 120.888 120.300 0.490 0.000 2.654 306 Y HA 0.793 5.342 4.550 -0.001 0.000 0.327 306 Y C -0.424 175.614 175.900 0.230 0.000 1.122 306 Y CA -1.398 56.972 58.100 0.451 0.000 1.227 306 Y CB 1.446 40.374 38.460 0.780 0.000 1.370 306 Y HN 0.493 nan 8.280 nan 0.000 0.528 307 E N 0.982 121.327 120.200 0.242 0.000 2.506 307 E HA 0.391 4.741 4.350 -0.001 0.000 0.308 307 E C -2.479 174.153 176.600 0.054 0.000 0.931 307 E CA -0.463 55.997 56.400 0.099 0.000 0.800 307 E CB 0.892 30.561 29.700 -0.052 0.000 1.292 307 E HN 0.589 nan 8.360 nan 0.000 0.401 308 F N 1.888 121.956 119.950 0.197 0.000 2.618 308 F HA 0.626 5.153 4.527 -0.000 0.000 0.332 308 F C 0.147 175.926 175.800 -0.035 0.000 1.061 308 F CA -0.934 57.092 58.000 0.044 0.000 0.974 308 F CB 1.604 40.550 39.000 -0.091 0.000 1.310 308 F HN 0.185 nan 8.300 nan 0.000 0.491 309 K N 1.046 121.529 120.400 0.138 0.000 2.259 309 K HA 0.765 5.085 4.320 -0.001 0.000 0.252 309 K C -1.181 175.438 176.600 0.032 0.000 0.936 309 K CA -0.742 55.583 56.287 0.062 0.000 0.810 309 K CB 1.900 34.423 32.500 0.038 0.000 1.143 309 K HN 0.646 nan 8.250 nan 0.000 0.427 310 A N 3.194 126.038 122.820 0.040 0.000 2.291 310 A HA 0.344 4.664 4.320 -0.001 0.000 0.311 310 A C -0.486 177.169 177.584 0.119 0.000 1.224 310 A CA -0.705 51.370 52.037 0.063 0.000 0.821 310 A CB 0.347 19.397 19.000 0.082 0.000 1.172 310 A HN 0.610 nan 8.150 nan 0.000 0.494 311 D N 1.362 121.823 120.400 0.101 0.000 2.372 311 D HA 0.329 4.969 4.640 -0.001 0.000 0.243 311 D C -0.135 176.257 176.300 0.153 0.000 1.121 311 D CA 0.401 54.464 54.000 0.104 0.000 0.898 311 D CB 1.713 42.548 40.800 0.059 0.000 1.202 311 D HN 0.225 nan 8.370 nan 0.000 0.428 312 V N 1.364 121.386 119.914 0.180 0.000 2.483 312 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 312 V C 0.346 176.528 176.094 0.147 0.000 1.035 312 V CA -0.563 61.868 62.300 0.217 0.000 0.896 312 V CB 1.564 33.617 31.823 0.383 0.000 0.986 312 V HN 0.676 nan 8.190 nan 0.000 0.447 313 S N 3.477 119.200 115.700 0.039 0.000 2.634 313 S HA 0.984 5.454 4.470 -0.001 0.000 0.296 313 S C -1.172 173.312 174.600 -0.194 0.000 1.104 313 S CA -0.792 57.304 58.200 -0.174 0.000 0.920 313 S CB 2.240 65.345 63.200 -0.158 0.000 1.111 313 S HN 1.002 nan 8.310 nan 0.000 0.493 314 Y N -2.207 117.950 120.300 -0.239 0.000 2.662 314 Y HA 0.639 5.188 4.550 -0.001 0.000 0.334 314 Y C -1.931 173.831 175.900 -0.231 0.000 1.185 314 Y CA -1.317 56.523 58.100 -0.433 0.000 1.074 314 Y CB -0.035 37.794 38.460 -1.051 0.000 1.330 314 Y HN 0.454 nan 8.280 nan 0.000 0.458 315 D N 1.922 122.298 120.400 -0.040 0.000 2.308 315 D HA 0.382 5.022 4.640 -0.001 0.000 0.251 315 D C -1.184 175.180 176.300 0.106 0.000 1.127 315 D CA 0.017 54.020 54.000 0.006 0.000 0.876 315 D CB 1.772 42.571 40.800 -0.002 0.000 1.176 315 D HN 0.595 nan 8.370 nan 0.000 0.446 316 L N 2.752 124.061 121.223 0.144 0.000 2.277 316 L HA 0.330 4.670 4.340 -0.001 0.000 0.284 316 L C -0.487 176.476 176.870 0.156 0.000 1.028 316 L CA -0.150 54.809 54.840 0.198 0.000 0.835 316 L CB 1.145 43.354 42.059 0.250 0.000 1.215 316 L HN 0.221 nan 8.230 nan 0.000 0.425 317 T N 6.136 120.754 114.554 0.106 0.000 2.795 317 T HA 0.557 4.907 4.350 -0.001 0.000 0.282 317 T C -0.250 174.479 174.700 0.049 0.000 0.980 317 T CA -0.325 61.817 62.100 0.070 0.000 1.012 317 T CB 0.787 69.684 68.868 0.050 0.000 0.936 317 T HN 0.355 nan 8.240 nan 0.000 0.457 318 L N 3.670 124.905 121.223 0.021 0.000 2.298 318 L HA 0.614 4.953 4.340 -0.001 0.000 0.284 318 L C 0.070 176.902 176.870 -0.063 0.000 1.013 318 L CA -0.776 53.959 54.840 -0.176 0.000 0.824 318 L CB 1.225 42.987 42.059 -0.494 0.000 1.221 318 L HN 0.694 nan 8.230 nan 0.000 0.418 319 S N 1.372 117.088 115.700 0.026 0.000 2.571 319 S HA 0.987 5.456 4.470 -0.001 0.000 0.284 319 S C -0.277 174.508 174.600 0.310 0.000 1.128 319 S CA -0.535 57.819 58.200 0.257 0.000 0.970 319 S CB 2.496 65.793 63.200 0.163 0.000 1.039 319 S HN 0.960 nan 8.310 nan 0.000 0.485 320 G N 1.409 110.499 108.800 0.484 0.000 2.315 320 G HA2 0.455 4.414 3.960 -0.001 0.000 0.294 320 G HA3 0.455 4.414 3.960 -0.001 0.000 0.294 320 G C -1.159 173.971 174.900 0.383 0.000 1.300 320 G CA -0.698 44.645 45.100 0.406 0.000 0.843 320 G HN 1.181 nan 8.290 nan 0.000 0.527 321 F N -0.441 119.649 119.950 0.232 0.000 2.370 321 F HA 0.865 5.392 4.527 -0.000 0.000 0.319 321 F C -0.384 175.417 175.800 0.002 0.000 1.129 321 F CA -1.376 56.702 58.000 0.131 0.000 1.109 321 F CB 0.572 39.672 39.000 0.166 0.000 1.262 321 F HN 0.327 nan 8.300 nan 0.000 0.534 322 L N 2.787 124.014 121.223 0.006 0.000 2.379 322 L HA 0.466 4.805 4.340 -0.001 0.000 0.269 322 L C 0.609 177.412 176.870 -0.112 0.000 1.084 322 L CA -0.779 53.915 54.840 -0.242 0.000 0.802 322 L CB 0.968 42.819 42.059 -0.347 0.000 1.175 322 L HN 0.736 nan 8.230 nan 0.000 0.448 323 R N 0.371 120.772 120.500 -0.165 0.000 2.822 323 R HA 0.063 4.403 4.340 -0.001 0.000 0.277 323 R C -1.029 175.306 176.300 0.059 0.000 1.102 323 R CA -0.145 55.935 56.100 -0.034 0.000 1.207 323 R CB 0.440 30.712 30.300 -0.047 0.000 1.139 323 R HN 0.611 nan 8.270 nan 0.000 0.557 324 W N -0.613 120.670 121.300 -0.029 0.000 2.433 324 W HA 0.326 4.986 4.660 -0.001 0.000 0.315 324 W C 0.577 177.085 176.519 -0.017 0.000 1.087 324 W CA 0.541 57.863 57.345 -0.038 0.000 1.205 324 W CB 1.463 30.890 29.460 -0.054 0.000 1.288 324 W HN 0.843 nan 8.180 nan 0.000 0.504 325 G N 3.179 112.021 108.800 0.070 0.000 2.179 325 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.257 325 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.257 325 G C 0.080 175.092 174.900 0.187 0.000 1.010 325 G CA 0.157 45.374 45.100 0.195 0.000 0.736 325 G HN 1.538 nan 8.290 nan 0.000 0.513 326 G N -0.522 108.344 108.800 0.110 0.000 3.332 326 G HA2 0.517 4.477 3.960 -0.001 0.000 0.300 326 G HA3 0.517 4.477 3.960 -0.001 0.000 0.300 326 G C -1.158 173.740 174.900 -0.003 0.000 2.973 326 G CA 0.316 45.580 45.100 0.273 0.000 0.684 326 G HN 0.870 nan 8.290 nan 0.000 0.317 327 N N 0.765 119.188 118.700 -0.463 0.000 2.264 327 N HA 0.588 5.328 4.740 -0.001 0.000 0.288 327 N C 0.426 175.322 175.510 -1.023 0.000 1.094 327 N CA 0.010 52.743 53.050 -0.528 0.000 0.817 327 N CB 2.336 40.568 38.487 -0.424 0.000 1.604 327 N HN 0.349 nan 8.380 nan 0.000 0.473 328 A N 2.815 125.312 122.820 -0.539 0.000 2.348 328 A HA 0.115 4.434 4.320 -0.001 0.000 0.224 328 A C 0.593 177.970 177.584 -0.344 0.000 1.227 328 A CA -0.600 51.181 52.037 -0.427 0.000 0.885 328 A CB -0.234 18.828 19.000 0.104 0.000 0.933 328 A HN 0.711 nan 8.150 nan 0.000 0.506 329 W N 0.875 121.802 121.300 -0.621 0.000 2.187 329 W HA 0.005 4.665 4.660 -0.001 0.000 0.348 329 W C 1.225 177.170 176.519 -0.957 0.000 1.282 329 W CA 0.743 57.592 57.345 -0.826 0.000 1.271 329 W CB 0.262 29.011 29.460 -1.186 0.000 1.170 329 W HN 0.575 nan 8.180 nan 0.000 0.583 330 Y N 1.283 120.814 120.300 -1.282 0.000 2.242 330 Y HA -0.212 4.338 4.550 -0.001 0.000 0.291 330 Y C 2.321 177.917 175.900 -0.506 0.000 1.137 330 Y CA 2.535 60.140 58.100 -0.826 0.000 1.181 330 Y CB -1.178 36.860 38.460 -0.703 0.000 0.989 330 Y HN 0.274 nan 8.280 nan 0.000 0.527 331 T N -3.768 110.080 114.554 -1.177 0.000 3.023 331 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 331 T C 0.291 174.822 174.700 -0.282 0.000 1.093 331 T CA 0.941 62.677 62.100 -0.606 0.000 1.129 331 T CB -0.701 67.897 68.868 -0.449 0.000 0.899 331 T HN 0.683 nan 8.240 nan 0.000 0.491 332 H N 1.279 120.119 119.070 -0.383 0.000 2.889 332 H HA -0.062 4.494 4.556 -0.001 0.000 0.324 332 H C -2.462 172.628 175.328 -0.397 0.000 1.274 332 H CA 0.205 56.001 56.048 -0.419 0.000 1.176 332 H CB -2.102 27.415 29.762 -0.409 0.000 1.479 332 H HN 0.458 nan 8.280 nan 0.000 0.438 333 P HA 0.011 nan 4.420 nan 0.000 0.267 333 P C 0.791 177.862 177.300 -0.382 0.000 1.200 333 P CA 0.354 63.267 63.100 -0.310 0.000 0.772 333 P CB 0.627 32.132 31.700 -0.324 0.000 0.855 334 D N -0.489 119.671 120.400 -0.400 0.000 2.469 334 D HA -0.058 4.582 4.640 -0.001 0.000 0.213 334 D C 0.551 176.629 176.300 -0.370 0.000 1.135 334 D CA 0.086 53.673 54.000 -0.689 0.000 0.834 334 D CB -0.774 39.462 40.800 -0.940 0.000 1.009 334 D HN 0.238 nan 8.370 nan 0.000 0.507 335 N N 1.825 120.430 118.700 -0.157 0.000 2.362 335 N HA -0.042 4.698 4.740 -0.001 0.000 0.204 335 N C -0.202 175.314 175.510 0.010 0.000 1.166 335 N CA -0.263 52.775 53.050 -0.021 0.000 0.831 335 N CB -0.249 38.229 38.487 -0.014 0.000 1.008 335 N HN 0.057 nan 8.380 nan 0.000 0.472 336 R N -0.068 120.441 120.500 0.015 0.000 3.127 336 R HA -0.105 4.234 4.340 -0.001 0.000 0.247 336 R C -2.243 174.146 176.300 0.150 0.000 0.896 336 R CA 0.185 56.359 56.100 0.122 0.000 0.624 336 R CB -1.645 28.682 30.300 0.044 0.000 1.154 336 R HN 0.442 nan 8.270 nan 0.000 0.474 337 P HA 0.027 nan 4.420 nan 0.000 0.271 337 P C -0.530 176.932 177.300 0.270 0.000 1.220 337 P CA -0.159 63.062 63.100 0.201 0.000 0.768 337 P CB 0.538 32.445 31.700 0.345 0.000 0.848 338 N N 3.015 121.827 118.700 0.187 0.000 2.498 338 N HA 0.007 4.747 4.740 -0.001 0.000 0.277 338 N C -0.011 175.565 175.510 0.109 0.000 1.208 338 N CA 0.151 53.328 53.050 0.211 0.000 1.029 338 N CB -0.269 38.306 38.487 0.147 0.000 1.403 338 N HN 0.508 nan 8.380 nan 0.000 0.500 339 W N 1.339 122.614 121.300 -0.041 0.000 2.150 339 W HA 0.100 4.760 4.660 -0.001 0.000 0.341 339 W C 0.170 176.752 176.519 0.106 0.000 1.276 339 W CA 0.027 57.308 57.345 -0.106 0.000 1.238 339 W CB 0.616 29.882 29.460 -0.324 0.000 1.128 339 W HN 0.348 nan 8.180 nan 0.000 0.581 340 N N 2.663 121.283 118.700 -0.132 0.000 2.571 340 N HA 0.149 4.888 4.740 -0.001 0.000 0.286 340 N C -1.703 173.904 175.510 0.162 0.000 1.138 340 N CA -0.375 52.736 53.050 0.103 0.000 0.859 340 N CB 0.758 39.206 38.487 -0.065 0.000 1.414 340 N HN 0.414 nan 8.380 nan 0.000 0.529 341 H N 0.844 120.091 119.070 0.295 0.000 2.690 341 H HA 0.645 5.201 4.556 -0.001 0.000 0.368 341 H C -1.257 174.090 175.328 0.032 0.000 1.150 341 H CA -0.451 55.740 56.048 0.239 0.000 1.174 341 H CB 1.845 31.971 29.762 0.607 0.000 1.684 341 H HN 0.310 nan 8.280 nan 0.000 0.538 342 T N 4.492 118.727 114.554 -0.533 0.000 2.879 342 T HA 0.457 4.807 4.350 -0.001 0.000 0.290 342 T C -1.508 173.031 174.700 -0.268 0.000 0.993 342 T CA -0.552 61.393 62.100 -0.257 0.000 0.975 342 T CB 0.081 68.879 68.868 -0.116 0.000 0.981 342 T HN 0.269 nan 8.240 nan 0.000 0.439 343 F N 3.062 123.114 119.950 0.169 0.000 2.425 343 F HA 0.647 5.174 4.527 -0.000 0.000 0.331 343 F C 0.247 176.052 175.800 0.008 0.000 1.085 343 F CA -1.083 57.001 58.000 0.140 0.000 1.028 343 F CB 1.811 40.916 39.000 0.175 0.000 1.177 343 F HN 0.293 nan 8.300 nan 0.000 0.487 344 V N 4.871 124.871 119.914 0.144 0.000 2.328 344 V HA 0.277 4.397 4.120 -0.001 0.000 0.278 344 V C -0.007 176.029 176.094 -0.096 0.000 1.021 344 V CA -0.650 61.640 62.300 -0.018 0.000 0.838 344 V CB 0.895 32.678 31.823 -0.066 0.000 0.999 344 V HN 0.394 nan 8.190 nan 0.000 0.447 345 I N 5.372 125.795 120.570 -0.246 0.000 2.308 345 I HA 0.674 4.843 4.170 -0.001 0.000 0.293 345 I C 0.909 176.789 176.117 -0.395 0.000 1.078 345 I CA 0.696 61.773 61.300 -0.372 0.000 1.292 345 I CB 0.001 37.633 38.000 -0.613 0.000 1.423 345 I HN 0.839 nan 8.210 nan 0.000 0.493 346 G N 8.731 117.402 108.800 -0.216 0.000 2.347 346 G HA2 0.086 4.046 3.960 -0.001 0.000 0.224 346 G HA3 0.086 4.046 3.960 -0.001 0.000 0.224 346 G C -2.915 171.945 174.900 -0.066 0.000 1.318 346 G CA -0.659 44.353 45.100 -0.146 0.000 1.016 346 G HN 0.443 nan 8.290 nan 0.000 0.469 347 P HA 0.298 nan 4.420 nan 0.000 0.269 347 P C -0.870 176.465 177.300 0.058 0.000 1.215 347 P CA -0.090 63.021 63.100 0.018 0.000 0.780 347 P CB 0.672 32.381 31.700 0.015 0.000 0.898 348 Y N 1.504 121.782 120.300 -0.038 0.000 2.480 348 Y HA 0.014 4.564 4.550 -0.001 0.000 0.338 348 Y C 1.663 177.538 175.900 -0.041 0.000 1.220 348 Y CA 0.867 58.944 58.100 -0.039 0.000 1.430 348 Y CB 0.908 39.347 38.460 -0.035 0.000 1.311 348 Y HN 0.545 nan 8.280 nan 0.000 0.575 349 K N 1.484 121.575 120.400 -0.515 0.000 2.606 349 K HA 0.195 4.514 4.320 -0.001 0.000 0.199 349 K C -1.180 175.029 176.600 -0.651 0.000 1.403 349 K CA 0.645 56.696 56.287 -0.394 0.000 1.011 349 K CB 0.482 32.829 32.500 -0.255 0.000 1.623 349 K HN 0.795 nan 8.250 nan 0.000 0.512 350 D N -1.358 118.470 120.400 -0.953 0.000 2.671 350 D HA 0.161 4.801 4.640 -0.001 0.000 0.273 350 D C -0.209 175.643 176.300 -0.746 0.000 1.264 350 D CA -0.821 52.745 54.000 -0.724 0.000 0.788 350 D CB 1.125 41.746 40.800 -0.300 0.000 1.324 350 D HN -0.057 nan 8.370 nan 0.000 0.424 351 K N -0.064 120.050 120.400 -0.478 0.000 2.147 351 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 351 K C 1.846 177.999 176.600 -0.745 0.000 1.049 351 K CA 1.280 57.244 56.287 -0.539 0.000 0.936 351 K CB -0.281 31.916 32.500 -0.504 0.000 0.722 351 K HN 0.489 nan 8.250 nan 0.000 0.446 352 A N 1.684 124.039 122.820 -0.774 0.000 1.969 352 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 352 A C 1.851 179.303 177.584 -0.219 0.000 1.169 352 A CA 1.627 53.109 52.037 -0.925 0.000 0.635 352 A CB -0.223 18.544 19.000 -0.389 0.000 0.810 352 A HN 0.306 nan 8.150 nan 0.000 0.445 353 S N -0.827 114.796 115.700 -0.128 0.000 2.618 353 S HA 0.352 4.822 4.470 -0.001 0.000 0.242 353 S C 0.290 175.005 174.600 0.191 0.000 0.972 353 S CA 0.053 58.319 58.200 0.111 0.000 1.004 353 S CB 0.007 63.193 63.200 -0.023 0.000 0.778 353 S HN 0.193 nan 8.310 nan 0.000 0.459 354 S N 1.035 116.827 115.700 0.152 0.000 2.532 354 S HA 0.499 4.969 4.470 -0.001 0.000 0.318 354 S C 0.895 175.583 174.600 0.148 0.000 1.083 354 S CA -0.736 57.550 58.200 0.144 0.000 1.131 354 S CB -0.040 63.277 63.200 0.194 0.000 0.973 354 S HN 0.429 nan 8.310 nan 0.000 0.468 355 I N 3.738 124.287 120.570 -0.035 0.000 2.226 355 I HA -0.132 4.038 4.170 -0.001 0.000 0.245 355 I C 2.722 178.636 176.117 -0.338 0.000 1.100 355 I CA 1.000 62.112 61.300 -0.314 0.000 1.374 355 I CB -0.125 37.535 38.000 -0.565 0.000 1.057 355 I HN 0.581 nan 8.210 nan 0.000 0.413 356 R N -0.125 120.250 120.500 -0.209 0.000 2.083 356 R HA -0.254 4.086 4.340 -0.001 0.000 0.237 356 R C 2.513 178.796 176.300 -0.028 0.000 1.137 356 R CA 2.038 58.046 56.100 -0.152 0.000 0.951 356 R CB -0.484 29.747 30.300 -0.114 0.000 0.851 356 R HN 0.312 nan 8.270 nan 0.000 0.434 357 Y N 1.416 121.709 120.300 -0.011 0.000 2.114 357 Y HA -0.270 4.280 4.550 -0.001 0.000 0.284 357 Y C 2.281 178.203 175.900 0.038 0.000 1.143 357 Y CA 2.075 60.200 58.100 0.043 0.000 1.135 357 Y CB -0.136 38.415 38.460 0.151 0.000 0.980 357 Y HN 0.173 nan 8.280 nan 0.000 0.499 358 Q N -0.995 118.929 119.800 0.207 0.000 2.170 358 Q HA -0.261 4.079 4.340 -0.001 0.000 0.203 358 Q C 2.141 178.107 176.000 -0.057 0.000 0.976 358 Q CA 1.561 57.493 55.803 0.216 0.000 0.858 358 Q CB -0.652 28.411 28.738 0.541 0.000 0.907 358 Q HN 0.708 nan 8.270 nan 0.000 0.433 359 W N 1.865 122.840 121.300 -0.542 0.000 2.418 359 W HA -0.121 4.538 4.660 -0.001 0.000 0.292 359 W C 0.598 176.890 176.519 -0.379 0.000 1.213 359 W CA 1.166 58.136 57.345 -0.624 0.000 1.283 359 W CB 0.080 29.061 29.460 -0.798 0.000 1.119 359 W HN 0.151 nan 8.180 nan 0.000 0.542 360 D N 0.265 120.613 120.400 -0.086 0.000 2.277 360 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 360 D C 1.710 177.869 176.300 -0.236 0.000 0.962 360 D CA 1.041 54.959 54.000 -0.138 0.000 0.865 360 D CB -0.007 40.720 40.800 -0.123 0.000 0.939 360 D HN 0.040 nan 8.370 nan 0.000 0.510 361 K N 0.595 120.807 120.400 -0.313 0.000 2.374 361 K HA 0.071 4.390 4.320 -0.001 0.000 0.196 361 K C 1.598 178.098 176.600 -0.166 0.000 1.023 361 K CA -0.116 56.019 56.287 -0.254 0.000 1.103 361 K CB 0.351 32.624 32.500 -0.379 0.000 0.848 361 K HN 0.231 nan 8.250 nan 0.000 0.528 362 R N 0.096 120.435 120.500 -0.267 0.000 2.350 362 R HA -0.183 4.156 4.340 -0.001 0.000 0.246 362 R C 0.349 176.413 176.300 -0.393 0.000 1.182 362 R CA 1.556 57.449 56.100 -0.346 0.000 1.030 362 R CB -0.219 29.706 30.300 -0.624 0.000 0.861 362 R HN 0.129 nan 8.270 nan 0.000 0.483 363 Y N -0.041 120.198 120.300 -0.101 0.000 2.442 363 Y HA 0.365 4.914 4.550 -0.001 0.000 0.250 363 Y C 0.552 176.421 175.900 -0.052 0.000 1.113 363 Y CA -0.648 57.406 58.100 -0.077 0.000 1.273 363 Y CB 0.688 39.092 38.460 -0.093 0.000 1.138 363 Y HN -0.079 nan 8.280 nan 0.000 0.522 364 I N 4.443 125.055 120.570 0.070 0.000 2.281 364 I HA 0.098 4.268 4.170 -0.001 0.000 0.293 364 I C -1.278 174.856 176.117 0.030 0.000 1.085 364 I CA -1.662 59.665 61.300 0.046 0.000 1.257 364 I CB 1.085 39.105 38.000 0.033 0.000 1.430 364 I HN -0.067 nan 8.210 nan 0.000 0.489 365 P HA -0.240 nan 4.420 nan 0.000 0.219 365 P C 1.334 178.616 177.300 -0.030 0.000 1.153 365 P CA 1.708 64.809 63.100 0.003 0.000 0.865 365 P CB 0.175 31.879 31.700 0.007 0.000 0.788 366 G N -0.822 107.967 108.800 -0.017 0.000 2.813 366 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.209 366 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.209 366 G C 1.534 176.411 174.900 -0.037 0.000 1.150 366 G CA 0.101 45.177 45.100 -0.040 0.000 0.785 366 G HN 0.203 nan 8.290 nan 0.000 0.535 367 E N 0.130 120.338 120.200 0.014 0.000 2.086 367 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 367 E C 1.721 178.371 176.600 0.083 0.000 0.975 367 E CA 0.131 56.597 56.400 0.111 0.000 0.813 367 E CB -0.485 29.291 29.700 0.127 0.000 0.768 367 E HN 0.203 nan 8.360 nan 0.000 0.457 368 V N 2.961 122.865 119.914 -0.017 0.000 2.356 368 V HA -0.014 4.106 4.120 -0.001 0.000 0.244 368 V C 0.346 176.120 176.094 -0.532 0.000 1.120 368 V CA 0.596 62.837 62.300 -0.099 0.000 1.181 368 V CB -0.684 31.112 31.823 -0.044 0.000 1.244 368 V HN 0.092 nan 8.190 nan 0.000 0.487 369 K N 5.178 125.089 120.400 -0.815 0.000 2.413 369 K HA 0.286 4.606 4.320 -0.001 0.000 0.204 369 K C 0.336 175.908 176.600 -1.714 0.000 1.041 369 K CA -0.023 55.268 56.287 -1.661 0.000 1.082 369 K CB 0.479 31.940 32.500 -1.731 0.000 0.871 369 K HN 0.790 nan 8.250 nan 0.000 0.535 370 W N -0.703 120.145 121.300 -0.753 0.000 4.487 370 W HA 0.196 4.855 4.660 -0.000 0.000 0.172 370 W C -0.267 175.513 176.519 -1.232 0.000 3.458 370 W CA -0.495 56.286 57.345 -0.940 0.000 1.177 370 W CB -0.261 29.029 29.460 -0.283 0.000 2.106 370 W HN -0.149 nan 8.180 nan 0.000 0.360 371 W N 2.293 123.499 121.300 -0.157 0.000 2.512 371 W HA 0.281 4.940 4.660 -0.000 0.000 0.335 371 W C 0.039 176.289 176.519 -0.449 0.000 1.088 371 W CA -0.174 56.922 57.345 -0.416 0.000 1.236 371 W CB 0.592 29.739 29.460 -0.521 0.000 1.307 371 W HN -0.246 nan 8.180 nan 0.000 0.567 372 D N 2.063 122.355 120.400 -0.180 0.000 2.558 372 D HA 0.058 4.697 4.640 -0.001 0.000 0.221 372 D C 0.419 176.723 176.300 0.008 0.000 1.143 372 D CA -0.362 53.606 54.000 -0.052 0.000 1.010 372 D CB -0.104 40.716 40.800 0.033 0.000 1.068 372 D HN 0.387 nan 8.370 nan 0.000 0.511 373 W N 1.643 123.001 121.300 0.095 0.000 2.364 373 W HA -0.078 4.582 4.660 -0.001 0.000 0.281 373 W C 1.939 178.361 176.519 -0.162 0.000 1.219 373 W CA 0.085 57.421 57.345 -0.015 0.000 1.220 373 W CB -0.171 29.216 29.460 -0.121 0.000 1.127 373 W HN 0.338 nan 8.180 nan 0.000 0.556 374 N N -1.218 117.485 118.700 0.005 0.000 2.409 374 N HA -0.135 4.604 4.740 -0.001 0.000 0.179 374 N C 1.322 176.860 175.510 0.046 0.000 1.032 374 N CA 1.097 54.097 53.050 -0.084 0.000 0.898 374 N CB -0.587 37.825 38.487 -0.126 0.000 0.971 374 N HN 0.272 nan 8.380 nan 0.000 0.441 375 W N 2.679 123.966 121.300 -0.021 0.000 2.378 375 W HA -0.181 4.478 4.660 -0.000 0.000 0.313 375 W C 2.558 179.080 176.519 0.006 0.000 1.197 375 W CA 2.501 59.853 57.345 0.013 0.000 1.304 375 W CB -0.760 28.746 29.460 0.078 0.000 1.148 375 W HN 0.018 nan 8.180 nan 0.000 0.494 376 T N -0.725 113.904 114.554 0.124 0.000 2.737 376 T HA -0.313 4.036 4.350 -0.001 0.000 0.269 376 T C 1.813 176.407 174.700 -0.178 0.000 1.040 376 T CA 2.146 64.198 62.100 -0.079 0.000 1.142 376 T CB -0.966 67.988 68.868 0.144 0.000 0.861 376 T HN 0.319 nan 8.240 nan 0.000 0.456 377 I N 2.444 122.966 120.570 -0.079 0.000 2.142 377 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 377 I C 3.179 179.202 176.117 -0.156 0.000 1.078 377 I CA 1.974 63.225 61.300 -0.081 0.000 1.343 377 I CB -0.677 37.279 38.000 -0.073 0.000 1.046 377 I HN 0.447 nan 8.210 nan 0.000 0.405 378 Q N 0.683 120.365 119.800 -0.197 0.000 2.170 378 Q HA -0.237 4.102 4.340 -0.001 0.000 0.203 378 Q C 1.985 177.814 176.000 -0.285 0.000 0.976 378 Q CA 1.095 56.778 55.803 -0.201 0.000 0.858 378 Q CB -0.382 28.254 28.738 -0.171 0.000 0.907 378 Q HN 0.530 nan 8.270 nan 0.000 0.433 379 Q N 0.832 120.341 119.800 -0.486 0.000 2.020 379 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 379 Q C 1.661 177.503 176.000 -0.263 0.000 0.982 379 Q CA 1.464 56.970 55.803 -0.495 0.000 0.838 379 Q CB -0.185 28.019 28.738 -0.891 0.000 0.899 379 Q HN 0.579 nan 8.270 nan 0.000 0.423 380 N N -0.774 117.782 118.700 -0.240 0.000 2.432 380 N HA 0.133 4.872 4.740 -0.001 0.000 0.174 380 N C 0.519 175.953 175.510 -0.127 0.000 1.037 380 N CA 1.077 54.030 53.050 -0.163 0.000 0.892 380 N CB 1.100 39.406 38.487 -0.302 0.000 1.049 380 N HN 0.258 nan 8.380 nan 0.000 0.442 381 G N 0.664 109.393 108.800 -0.119 0.000 2.576 381 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 381 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 381 G C 0.120 174.996 174.900 -0.038 0.000 1.242 381 G CA -0.511 44.548 45.100 -0.068 0.000 0.819 381 G HN 0.107 nan 8.290 nan 0.000 0.655 382 L N 1.563 122.790 121.223 0.007 0.000 2.005 382 L HA 0.032 4.371 4.340 -0.001 0.000 0.207 382 L C 3.011 179.910 176.870 0.049 0.000 1.072 382 L CA 3.383 58.268 54.840 0.075 0.000 0.744 382 L CB -0.820 41.290 42.059 0.084 0.000 0.895 382 L HN 0.923 nan 8.230 nan 0.000 0.433 383 S N -1.648 114.056 115.700 0.006 0.000 2.348 383 S HA -0.222 4.248 4.470 -0.001 0.000 0.221 383 S C 1.878 176.438 174.600 -0.066 0.000 1.033 383 S CA 1.725 59.911 58.200 -0.023 0.000 1.010 383 S CB -1.190 61.995 63.200 -0.025 0.000 0.891 383 S HN 0.523 nan 8.310 nan 0.000 0.442 384 T N 3.008 117.511 114.554 -0.085 0.000 2.620 384 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 384 T C 1.877 176.450 174.700 -0.211 0.000 1.044 384 T CA 1.799 63.811 62.100 -0.146 0.000 1.161 384 T CB -0.437 68.320 68.868 -0.184 0.000 0.862 384 T HN 0.258 nan 8.240 nan 0.000 0.438 385 M N 0.887 120.379 119.600 -0.180 0.000 2.156 385 M HA -0.031 4.449 4.480 -0.001 0.000 0.264 385 M C 2.395 178.557 176.300 -0.229 0.000 1.067 385 M CA 1.484 56.681 55.300 -0.170 0.000 1.131 385 M CB -1.180 31.467 32.600 0.080 0.000 1.368 385 M HN 0.381 nan 8.290 nan 0.000 0.416 386 Q N 0.474 120.165 119.800 -0.182 0.000 2.124 386 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 386 Q C 1.671 177.525 176.000 -0.243 0.000 0.977 386 Q CA 1.707 57.334 55.803 -0.294 0.000 0.850 386 Q CB -0.469 28.176 28.738 -0.155 0.000 0.901 386 Q HN 0.667 nan 8.270 nan 0.000 0.429 387 N N 0.521 119.122 118.700 -0.164 0.000 2.244 387 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 387 N C 1.541 176.965 175.510 -0.143 0.000 1.016 387 N CA 0.956 53.924 53.050 -0.137 0.000 0.866 387 N CB -0.094 38.331 38.487 -0.103 0.000 0.980 387 N HN 0.190 nan 8.380 nan 0.000 0.430 388 N N 1.254 119.865 118.700 -0.149 0.000 2.080 388 N HA -0.031 4.708 4.740 -0.001 0.000 0.189 388 N C 1.432 176.854 175.510 -0.145 0.000 1.036 388 N CA 0.965 53.960 53.050 -0.091 0.000 0.846 388 N CB -0.098 38.394 38.487 0.009 0.000 1.015 388 N HN 0.148 nan 8.380 nan 0.000 0.423 389 L N -0.319 120.746 121.223 -0.264 0.000 2.201 389 L HA 0.037 4.377 4.340 -0.001 0.000 0.212 389 L C 2.357 179.045 176.870 -0.304 0.000 1.105 389 L CA 0.870 55.502 54.840 -0.346 0.000 0.775 389 L CB -0.580 41.114 42.059 -0.608 0.000 0.913 389 L HN 0.238 nan 8.230 nan 0.000 0.440 390 A N 0.456 123.114 122.820 -0.270 0.000 1.933 390 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 390 A C 2.410 179.912 177.584 -0.137 0.000 1.175 390 A CA 1.353 53.268 52.037 -0.203 0.000 0.628 390 A CB -0.334 18.565 19.000 -0.168 0.000 0.814 390 A HN 0.340 nan 8.150 nan 0.000 0.444 391 R N -0.919 119.513 120.500 -0.114 0.000 2.093 391 R HA -0.014 4.326 4.340 -0.001 0.000 0.224 391 R C 2.105 178.369 176.300 -0.060 0.000 1.101 391 R CA 1.189 57.248 56.100 -0.067 0.000 0.979 391 R CB -0.527 29.744 30.300 -0.048 0.000 0.877 391 R HN 0.467 nan 8.270 nan 0.000 0.441 392 V N 0.545 120.403 119.914 -0.094 0.000 2.667 392 V HA -0.041 4.078 4.120 -0.001 0.000 0.252 392 V C 1.471 177.512 176.094 -0.088 0.000 1.065 392 V CA 1.529 63.772 62.300 -0.096 0.000 1.083 392 V CB -0.126 31.622 31.823 -0.125 0.000 0.692 392 V HN 0.262 nan 8.190 nan 0.000 0.468 393 L N -0.003 121.143 121.223 -0.127 0.000 2.567 393 L HA 0.266 4.605 4.340 -0.001 0.000 0.225 393 L C 1.560 178.380 176.870 -0.083 0.000 1.119 393 L CA -0.097 54.663 54.840 -0.133 0.000 0.871 393 L CB -0.214 41.726 42.059 -0.198 0.000 1.036 393 L HN 0.293 nan 8.230 nan 0.000 0.459 394 R N 2.081 122.551 120.500 -0.050 0.000 2.566 394 R HA -0.036 4.304 4.340 -0.001 0.000 0.273 394 R C -2.198 174.109 176.300 0.012 0.000 0.981 394 R CA -0.913 55.175 56.100 -0.019 0.000 1.091 394 R CB 0.249 30.555 30.300 0.009 0.000 0.924 394 R HN -0.113 nan 8.270 nan 0.000 0.411 395 P HA 0.056 nan 4.420 nan 0.000 0.276 395 P C -1.273 176.064 177.300 0.061 0.000 1.235 395 P CA -0.229 62.885 63.100 0.023 0.000 0.772 395 P CB 1.135 32.837 31.700 0.004 0.000 0.871 396 V N 5.760 125.735 119.914 0.100 0.000 2.409 396 V HA 0.409 4.529 4.120 -0.001 0.000 0.291 396 V C 0.283 176.454 176.094 0.128 0.000 1.020 396 V CA -0.417 61.965 62.300 0.136 0.000 0.848 396 V CB 1.245 33.205 31.823 0.228 0.000 0.990 396 V HN 0.486 nan 8.190 nan 0.000 0.430 397 R N 2.860 123.419 120.500 0.098 0.000 2.740 397 R HA 0.873 5.213 4.340 -0.001 0.000 0.282 397 R C -0.684 175.671 176.300 0.092 0.000 0.969 397 R CA -0.561 55.595 56.100 0.094 0.000 0.918 397 R CB 2.327 32.662 30.300 0.058 0.000 1.175 397 R HN 0.749 nan 8.270 nan 0.000 0.464 398 A N 0.790 123.672 122.820 0.102 0.000 2.337 398 A HA 0.716 5.035 4.320 -0.001 0.000 0.329 398 A C -0.196 177.420 177.584 0.054 0.000 1.146 398 A CA -0.683 51.399 52.037 0.075 0.000 0.800 398 A CB 1.565 20.617 19.000 0.087 0.000 1.220 398 A HN 0.754 nan 8.150 nan 0.000 0.472 399 G N 0.806 109.632 108.800 0.044 0.000 2.372 399 G HA2 0.524 4.484 3.960 -0.001 0.000 0.283 399 G HA3 0.524 4.484 3.960 -0.001 0.000 0.283 399 G C -0.524 174.418 174.900 0.070 0.000 1.177 399 G CA -0.250 44.881 45.100 0.053 0.000 0.842 399 G HN 0.464 nan 8.290 nan 0.000 0.503 400 I N 2.079 122.702 120.570 0.090 0.000 2.418 400 I HA 0.474 4.644 4.170 -0.001 0.000 0.287 400 I C 0.493 176.734 176.117 0.207 0.000 1.008 400 I CA -0.550 60.819 61.300 0.116 0.000 1.104 400 I CB 0.963 38.948 38.000 -0.025 0.000 1.264 400 I HN 0.666 nan 8.210 nan 0.000 0.438 401 T N 1.635 116.272 114.554 0.138 0.000 2.778 401 T HA 0.993 5.342 4.350 -0.001 0.000 0.293 401 T C -0.139 174.396 174.700 -0.276 0.000 1.144 401 T CA -0.505 61.496 62.100 -0.166 0.000 1.010 401 T CB 2.704 71.519 68.868 -0.089 0.000 1.325 401 T HN 1.007 nan 8.240 nan 0.000 0.515 402 G N -0.201 108.243 108.800 -0.594 0.000 2.368 402 G HA2 0.426 4.385 3.960 -0.001 0.000 0.269 402 G HA3 0.426 4.385 3.960 -0.001 0.000 0.269 402 G C -2.385 172.443 174.900 -0.120 0.000 1.291 402 G CA -0.678 44.304 45.100 -0.197 0.000 0.903 402 G HN 0.825 nan 8.290 nan 0.000 0.483 403 D N -0.279 120.261 120.400 0.233 0.000 2.481 403 D HA 0.633 5.273 4.640 -0.001 0.000 0.244 403 D C -1.440 175.135 176.300 0.458 0.000 1.057 403 D CA -0.094 54.086 54.000 0.301 0.000 0.848 403 D CB 2.558 43.438 40.800 0.133 0.000 1.388 403 D HN 0.277 nan 8.370 nan 0.000 0.475 404 F N 1.643 121.707 119.950 0.190 0.000 2.469 404 F HA 0.478 5.005 4.527 -0.001 0.000 0.332 404 F C -0.587 175.060 175.800 -0.255 0.000 1.103 404 F CA -0.511 57.434 58.000 -0.092 0.000 0.979 404 F CB 1.375 40.215 39.000 -0.266 0.000 1.137 404 F HN 0.212 nan 8.300 nan 0.000 0.463 405 S N 4.377 119.377 115.700 -1.166 0.000 2.566 405 S HA 0.929 5.399 4.470 -0.001 0.000 0.273 405 S C -1.281 172.777 174.600 -0.903 0.000 1.157 405 S CA -0.422 57.298 58.200 -0.800 0.000 0.938 405 S CB 1.130 64.103 63.200 -0.379 0.000 1.087 405 S HN 1.244 nan 8.310 nan 0.000 0.474 406 A N 1.685 124.159 122.820 -0.577 0.000 2.566 406 A HA 0.940 5.260 4.320 -0.001 0.000 0.292 406 A C -1.008 176.513 177.584 -0.104 0.000 1.112 406 A CA -0.686 51.173 52.037 -0.297 0.000 0.707 406 A CB 1.921 20.820 19.000 -0.167 0.000 1.302 406 A HN 1.042 nan 8.150 nan 0.000 0.409 407 E N 0.082 120.262 120.200 -0.033 0.000 2.352 407 E HA 0.648 4.998 4.350 -0.001 0.000 0.280 407 E C -1.145 175.477 176.600 0.036 0.000 0.930 407 E CA -0.232 56.171 56.400 0.005 0.000 0.765 407 E CB 1.900 31.584 29.700 -0.027 0.000 1.219 407 E HN 1.163 nan 8.360 nan 0.000 0.434 408 S N 2.615 118.359 115.700 0.074 0.000 2.615 408 S HA 0.536 5.005 4.470 -0.001 0.000 0.269 408 S C -1.342 173.316 174.600 0.097 0.000 1.161 408 S CA -1.065 57.188 58.200 0.089 0.000 0.817 408 S CB 1.701 64.991 63.200 0.150 0.000 1.131 408 S HN 0.432 nan 8.310 nan 0.000 0.467 409 Q N 0.581 120.394 119.800 0.023 0.000 2.337 409 Q HA 0.835 5.175 4.340 -0.001 0.000 0.266 409 Q C -0.968 175.122 176.000 0.150 0.000 1.023 409 Q CA -0.513 55.227 55.803 -0.105 0.000 0.829 409 Q CB 1.696 30.075 28.738 -0.599 0.000 1.306 409 Q HN 0.722 nan 8.270 nan 0.000 0.449 410 F N -0.889 119.232 119.950 0.284 0.000 2.662 410 F HA 0.974 5.501 4.527 -0.001 0.000 0.312 410 F C -1.359 174.670 175.800 0.382 0.000 1.113 410 F CA -1.670 56.573 58.000 0.406 0.000 0.951 410 F CB 0.970 40.164 39.000 0.323 0.000 1.344 410 F HN 0.512 nan 8.300 nan 0.000 0.462 411 A N 0.969 124.036 122.820 0.412 0.000 2.337 411 A HA 0.807 5.127 4.320 -0.001 0.000 0.329 411 A C 0.164 177.962 177.584 0.358 0.000 1.146 411 A CA -0.297 51.785 52.037 0.074 0.000 0.800 411 A CB 0.671 19.448 19.000 -0.372 0.000 1.220 411 A HN 1.443 nan 8.150 nan 0.000 0.472 412 G N 0.898 109.878 108.800 0.300 0.000 2.516 412 G HA2 0.392 4.352 3.960 -0.001 0.000 0.276 412 G HA3 0.392 4.352 3.960 -0.001 0.000 0.276 412 G C 0.016 175.033 174.900 0.196 0.000 1.390 412 G CA -0.571 44.746 45.100 0.361 0.000 1.050 412 G HN 0.883 nan 8.290 nan 0.000 0.519 413 N N -1.373 117.421 118.700 0.157 0.000 2.408 413 N HA 0.319 5.059 4.740 -0.001 0.000 0.260 413 N C -0.202 175.346 175.510 0.062 0.000 1.242 413 N CA -0.506 52.608 53.050 0.108 0.000 0.959 413 N CB 1.183 39.724 38.487 0.090 0.000 1.201 413 N HN 0.286 nan 8.380 nan 0.000 0.511 414 I N 0.721 121.320 120.570 0.048 0.000 2.379 414 I HA 0.047 4.217 4.170 -0.001 0.000 0.290 414 I C 0.068 176.193 176.117 0.014 0.000 1.063 414 I CA 0.170 61.480 61.300 0.017 0.000 1.351 414 I CB 0.168 38.183 38.000 0.025 0.000 1.410 414 I HN 0.359 nan 8.210 nan 0.000 0.505 415 E N 7.679 127.875 120.200 -0.007 0.000 2.171 415 E HA 0.502 4.851 4.350 -0.001 0.000 0.271 415 E C -0.702 175.884 176.600 -0.023 0.000 0.916 415 E CA -0.722 55.675 56.400 -0.005 0.000 0.774 415 E CB 2.553 32.249 29.700 -0.006 0.000 1.128 415 E HN 0.493 nan 8.360 nan 0.000 0.403 416 I N -1.091 119.473 120.570 -0.008 0.000 2.577 416 I HA 0.694 4.864 4.170 -0.001 0.000 0.305 416 I C 0.475 176.588 176.117 -0.006 0.000 0.986 416 I CA -0.782 60.512 61.300 -0.010 0.000 1.189 416 I CB 1.461 39.471 38.000 0.016 0.000 1.355 416 I HN 0.515 nan 8.210 nan 0.000 0.476 417 G N 2.259 111.056 108.800 -0.006 0.000 2.782 417 G HA2 0.633 4.593 3.960 -0.001 0.000 0.201 417 G HA3 0.633 4.593 3.960 -0.001 0.000 0.201 417 G C -0.611 174.320 174.900 0.052 0.000 1.374 417 G CA -0.624 44.484 45.100 0.012 0.000 1.039 417 G HN 0.941 nan 8.290 nan 0.000 0.576 418 A N 1.250 124.112 122.820 0.070 0.000 2.404 418 A HA 0.594 4.914 4.320 -0.001 0.000 0.273 418 A C -2.139 175.515 177.584 0.117 0.000 1.144 418 A CA -1.080 51.005 52.037 0.079 0.000 0.806 418 A CB -0.057 18.989 19.000 0.076 0.000 1.080 418 A HN 0.350 nan 8.150 nan 0.000 0.509 419 P HA 0.255 nan 4.420 nan 0.000 0.267 419 P C -0.614 176.726 177.300 0.067 0.000 1.209 419 P CA 0.163 63.315 63.100 0.088 0.000 0.763 419 P CB 0.898 32.630 31.700 0.054 0.000 0.816 420 V N 6.402 126.349 119.914 0.055 0.000 2.680 420 V HA 0.338 4.458 4.120 -0.001 0.000 0.309 420 V C -2.240 173.819 176.094 -0.059 0.000 1.052 420 V CA -2.457 59.843 62.300 0.000 0.000 0.908 420 V CB 1.969 33.794 31.823 0.003 0.000 1.001 420 V HN 0.394 nan 8.190 nan 0.000 0.431 421 P HA -0.021 nan 4.420 nan 0.000 0.258 421 P C -0.226 177.010 177.300 -0.107 0.000 1.172 421 P CA -0.073 62.988 63.100 -0.064 0.000 0.762 421 P CB 0.122 31.794 31.700 -0.048 0.000 0.764 422 L N 3.833 124.994 121.223 -0.103 0.000 2.605 422 L HA 0.026 4.366 4.340 -0.001 0.000 0.296 422 L C 0.582 177.370 176.870 -0.138 0.000 1.255 422 L CA 0.295 55.055 54.840 -0.133 0.000 0.879 422 L CB -0.727 41.273 42.059 -0.098 0.000 1.124 422 L HN 0.474 nan 8.230 nan 0.000 0.507 423 A N 4.418 127.131 122.820 -0.178 0.000 2.280 423 A HA 0.774 5.093 4.320 -0.001 0.000 0.268 423 A C 0.158 177.678 177.584 -0.106 0.000 1.111 423 A CA 0.055 52.000 52.037 -0.153 0.000 0.814 423 A CB 0.054 18.933 19.000 -0.202 0.000 1.093 423 A HN 1.188 nan 8.150 nan 0.000 0.498 442 R N 3.369 123.836 120.500 -0.055 0.000 2.686 442 R HA 0.929 5.269 4.340 -0.001 0.000 0.283 442 R C -1.836 174.472 176.300 0.014 0.000 0.978 442 R CA -0.909 55.180 56.100 -0.019 0.000 0.897 442 R CB 1.667 31.957 30.300 -0.017 0.000 1.192 442 R HN 0.487 nan 8.270 nan 0.000 0.457 443 L N 2.131 123.370 121.223 0.027 0.000 2.295 443 L HA 0.461 4.801 4.340 -0.001 0.000 0.285 443 L C -0.149 176.756 176.870 0.058 0.000 1.035 443 L CA -0.697 54.172 54.840 0.049 0.000 0.806 443 L CB 1.828 43.910 42.059 0.038 0.000 1.214 443 L HN 0.763 nan 8.230 nan 0.000 0.426 444 E N 4.735 124.994 120.200 0.099 0.000 3.588 444 E HA 0.335 4.685 4.350 -0.001 0.000 0.213 444 E C -0.791 175.875 176.600 0.110 0.000 1.168 444 E CA -0.081 56.389 56.400 0.116 0.000 1.254 444 E CB 1.328 31.127 29.700 0.165 0.000 1.302 444 E HN 0.509 nan 8.360 nan 0.000 0.429 445 I N 0.392 120.989 120.570 0.046 0.000 2.476 445 I HA 0.419 4.589 4.170 -0.001 0.000 0.281 445 I C -2.844 173.267 176.117 -0.012 0.000 1.040 445 I CA -2.400 58.897 61.300 -0.004 0.000 1.094 445 I CB 1.407 39.384 38.000 -0.038 0.000 1.219 445 I HN -0.039 nan 8.210 nan 0.000 0.450 446 P HA 0.485 nan 4.420 nan 0.000 0.282 446 P C -1.354 175.922 177.300 -0.040 0.000 1.249 446 P CA -0.379 62.710 63.100 -0.020 0.000 0.806 446 P CB 1.261 32.953 31.700 -0.014 0.000 0.984 447 L N 1.893 123.096 121.223 -0.033 0.000 2.410 447 L HA 0.333 4.673 4.340 -0.001 0.000 0.270 447 L C -0.219 176.633 176.870 -0.030 0.000 0.983 447 L CA -0.614 54.199 54.840 -0.044 0.000 0.822 447 L CB 2.300 44.337 42.059 -0.036 0.000 1.285 447 L HN 0.323 nan 8.230 nan 0.000 0.409 448 D N 2.630 123.009 120.400 -0.035 0.000 2.557 448 D HA 0.277 4.917 4.640 -0.001 0.000 0.236 448 D C 1.064 177.358 176.300 -0.011 0.000 1.154 448 D CA -0.116 53.872 54.000 -0.021 0.000 0.985 448 D CB 1.550 42.334 40.800 -0.026 0.000 1.010 448 D HN 0.642 nan 8.370 nan 0.000 0.516 449 A N 3.269 126.088 122.820 -0.000 0.000 1.985 449 A HA -0.297 4.023 4.320 -0.001 0.000 0.223 449 A C 2.022 179.619 177.584 0.021 0.000 1.189 449 A CA 1.519 53.565 52.037 0.015 0.000 0.658 449 A CB -0.228 18.784 19.000 0.021 0.000 0.820 449 A HN 0.485 nan 8.150 nan 0.000 0.464 450 Q N -0.912 118.895 119.800 0.013 0.000 2.016 450 Q HA -0.162 4.178 4.340 -0.001 0.000 0.200 450 Q C 2.110 178.121 176.000 0.017 0.000 0.978 450 Q CA 1.685 57.497 55.803 0.015 0.000 0.833 450 Q CB -0.586 28.157 28.738 0.008 0.000 0.895 450 Q HN 0.897 nan 8.270 nan 0.000 0.427 451 E N 0.300 120.503 120.200 0.006 0.000 2.118 451 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 451 E C 2.009 178.622 176.600 0.022 0.000 0.992 451 E CA 0.870 57.272 56.400 0.004 0.000 0.804 451 E CB -0.010 29.680 29.700 -0.016 0.000 0.741 451 E HN 0.279 nan 8.360 nan 0.000 0.458 452 L N 0.119 121.356 121.223 0.024 0.000 2.240 452 L HA -0.073 4.267 4.340 -0.001 0.000 0.211 452 L C 2.724 179.689 176.870 0.159 0.000 1.106 452 L CA 0.750 55.635 54.840 0.076 0.000 0.793 452 L CB -0.334 41.730 42.059 0.007 0.000 0.927 452 L HN 0.091 nan 8.230 nan 0.000 0.446 453 S N 0.464 116.222 115.700 0.097 0.000 2.368 453 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 453 S C 2.000 176.643 174.600 0.071 0.000 1.030 453 S CA 1.474 59.726 58.200 0.087 0.000 0.999 453 S CB -0.393 62.840 63.200 0.054 0.000 0.844 453 S HN 0.502 nan 8.310 nan 0.000 0.459 454 G N 0.219 109.054 108.800 0.059 0.000 2.534 454 G HA2 0.048 4.007 3.960 -0.001 0.000 0.217 454 G HA3 0.048 4.007 3.960 -0.001 0.000 0.217 454 G C 1.065 175.999 174.900 0.057 0.000 1.128 454 G CA 0.366 45.492 45.100 0.042 0.000 0.784 454 G HN 0.494 nan 8.290 nan 0.000 0.542 455 L N -0.097 121.195 121.223 0.115 0.000 2.592 455 L HA 0.384 4.724 4.340 -0.001 0.000 0.227 455 L C 1.831 178.775 176.870 0.124 0.000 1.127 455 L CA 0.962 55.897 54.840 0.158 0.000 0.884 455 L CB 0.471 42.673 42.059 0.240 0.000 1.065 455 L HN 0.297 nan 8.230 nan 0.000 0.457 456 G N -1.350 107.483 108.800 0.056 0.000 2.138 456 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.193 456 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.193 456 G C -0.064 174.649 174.900 -0.312 0.000 0.998 456 G CA -0.558 44.453 45.100 -0.149 0.000 0.668 456 G HN 0.101 nan 8.290 nan 0.000 0.516 457 F N 1.245 121.211 119.950 0.027 0.000 2.460 457 F HA 0.607 5.134 4.527 -0.001 0.000 0.341 457 F C 0.075 175.910 175.800 0.058 0.000 1.130 457 F CA -1.190 56.844 58.000 0.056 0.000 0.962 457 F CB 1.679 40.678 39.000 -0.001 0.000 1.171 457 F HN -0.082 nan 8.300 nan 0.000 0.436 458 N N 1.686 120.522 118.700 0.226 0.000 2.292 458 N HA 0.303 5.043 4.740 -0.001 0.000 0.303 458 N C -0.404 175.200 175.510 0.157 0.000 1.140 458 N CA -1.007 52.133 53.050 0.149 0.000 0.788 458 N CB 1.476 40.015 38.487 0.088 0.000 1.361 458 N HN 0.602 nan 8.380 nan 0.000 0.489 459 N N -1.693 117.074 118.700 0.112 0.000 2.725 459 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 459 N C -0.424 175.158 175.510 0.121 0.000 1.103 459 N CA 0.315 53.422 53.050 0.096 0.000 0.707 459 N CB -0.973 37.559 38.487 0.075 0.000 1.043 459 N HN 0.336 nan 8.380 nan 0.000 0.553 460 V N 0.677 120.673 119.914 0.138 0.000 2.508 460 V HA 0.565 4.685 4.120 -0.001 0.000 0.281 460 V C 0.283 176.427 176.094 0.083 0.000 1.041 460 V CA 0.499 62.883 62.300 0.140 0.000 1.016 460 V CB 1.065 32.955 31.823 0.111 0.000 0.984 460 V HN 0.346 nan 8.190 nan 0.000 0.478 461 S N 6.727 122.479 115.700 0.087 0.000 2.548 461 S HA 0.666 5.136 4.470 -0.001 0.000 0.276 461 S C -1.074 173.562 174.600 0.060 0.000 1.129 461 S CA -0.848 57.389 58.200 0.061 0.000 0.931 461 S CB 1.582 64.817 63.200 0.060 0.000 1.068 461 S HN 0.715 nan 8.310 nan 0.000 0.480 462 L N 2.830 124.079 121.223 0.043 0.000 2.276 462 L HA 0.512 4.852 4.340 -0.001 0.000 0.286 462 L C -0.162 176.735 176.870 0.045 0.000 1.024 462 L CA -0.182 54.683 54.840 0.041 0.000 0.826 462 L CB 1.520 43.594 42.059 0.025 0.000 1.211 462 L HN 0.774 nan 8.230 nan 0.000 0.422 463 S N 2.186 117.918 115.700 0.053 0.000 2.651 463 S HA 0.707 5.177 4.470 -0.001 0.000 0.291 463 S C -0.410 174.231 174.600 0.068 0.000 1.141 463 S CA -0.651 57.582 58.200 0.056 0.000 1.027 463 S CB 2.463 65.696 63.200 0.054 0.000 1.043 463 S HN 0.246 nan 8.310 nan 0.000 0.530 464 V N 2.065 122.029 119.914 0.084 0.000 2.638 464 V HA 0.754 4.874 4.120 -0.001 0.000 0.306 464 V C -0.349 175.834 176.094 0.149 0.000 1.052 464 V CA -0.585 61.790 62.300 0.124 0.000 0.885 464 V CB 1.749 33.650 31.823 0.131 0.000 0.999 464 V HN 1.120 nan 8.190 nan 0.000 0.424 465 T N 2.941 117.586 114.554 0.153 0.000 2.894 465 T HA 0.619 4.969 4.350 -0.001 0.000 0.309 465 T C -3.245 171.420 174.700 -0.057 0.000 1.208 465 T CA -1.966 60.175 62.100 0.068 0.000 1.016 465 T CB 2.483 71.366 68.868 0.024 0.000 1.192 465 T HN 0.433 nan 8.240 nan 0.000 0.491 466 P HA 0.377 nan 4.420 nan 0.000 0.271 466 P C -0.207 176.916 177.300 -0.295 0.000 1.216 466 P CA -0.184 62.538 63.100 -0.630 0.000 0.776 466 P CB 0.390 31.770 31.700 -0.533 0.000 0.881 467 A N 2.362 125.023 122.820 -0.265 0.000 2.386 467 A HA 0.597 4.917 4.320 -0.001 0.000 0.248 467 A C 0.300 177.827 177.584 -0.095 0.000 1.082 467 A CA 0.544 52.514 52.037 -0.112 0.000 0.789 467 A CB -0.322 18.644 19.000 -0.057 0.000 1.025 467 A HN 0.810 nan 8.150 nan 0.000 0.490 468 A N 0.000 122.788 122.820 -0.053 0.000 2.254 468 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 468 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 468 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 468 A HN 0.000 nan 8.150 nan 0.000 0.486