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 3ec4_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHPLDRPVWN SLGGPQSELD VASGNLRRLD PAYGPFAAAA PGAEAGLASL DATA SEQUENCE LQGDADEIWL VEPEPVAPPP GTRVIRVAPL LQXIADGPVP SFDDPGIVAL DATA SEQUENCE GETDVPEXTA LALATEPGPW ASGTWRYGQF YGVRIDGRLA AXAGERXRPA DATA SEQUENCE PNLAEVSGVC TWPEYRGRGL AARLIRKVIA GXAARGEVPY LHSYASNASA DATA SEQUENCE IRLYESLGFR ARRAXTATLL GKST 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.333 176.300 0.055 0.000 2.045 4 D CA 0.000 54.026 54.000 0.044 0.000 0.868 4 D CB 0.000 40.826 40.800 0.044 0.000 0.688 5 H N 0.287 119.348 119.070 -0.015 0.000 2.732 5 H HA 0.318 4.874 4.556 -0.000 0.000 0.351 5 H C -1.573 173.736 175.328 -0.032 0.000 1.090 5 H CA -0.964 55.066 56.048 -0.030 0.000 1.431 5 H CB 1.849 31.586 29.762 -0.042 0.000 1.447 5 H HN 0.172 nan 8.280 nan 0.000 0.582 6 P HA -0.144 nan 4.420 nan 0.000 0.217 6 P C 1.541 178.894 177.300 0.088 0.000 1.148 6 P CA 1.152 64.269 63.100 0.027 0.000 0.828 6 P CB 0.201 31.854 31.700 -0.078 0.000 0.783 7 L N -1.135 120.225 121.223 0.228 0.000 2.552 7 L HA -0.055 4.285 4.340 0.000 0.000 0.227 7 L C 1.465 178.327 176.870 -0.013 0.000 1.146 7 L CA 0.773 55.575 54.840 -0.065 0.000 0.858 7 L CB -0.705 41.178 42.059 -0.295 0.000 0.969 7 L HN -0.044 nan 8.230 nan 0.000 0.451 8 D N 0.914 121.346 120.400 0.053 0.000 2.219 8 D HA -0.057 4.583 4.640 0.000 0.000 0.205 8 D C 0.872 177.207 176.300 0.058 0.000 0.970 8 D CA 1.081 55.107 54.000 0.044 0.000 0.851 8 D CB 0.166 40.997 40.800 0.052 0.000 0.943 8 D HN 0.256 nan 8.370 nan 0.000 0.488 9 R N 0.238 120.788 120.500 0.084 0.000 2.644 9 R HA 0.165 4.505 4.340 0.000 0.000 0.271 9 R C -2.053 174.334 176.300 0.144 0.000 1.687 9 R CA -1.021 55.150 56.100 0.118 0.000 1.655 9 R CB 1.839 32.224 30.300 0.140 0.000 1.285 9 R HN 0.002 nan 8.270 nan 0.000 0.643 10 P HA -0.083 nan 4.420 nan 0.000 0.219 10 P C 1.345 178.694 177.300 0.081 0.000 1.150 10 P CA 0.720 63.868 63.100 0.080 0.000 0.814 10 P CB 0.420 32.201 31.700 0.136 0.000 0.787 11 V N -0.127 119.843 119.914 0.094 0.000 2.283 11 V HA -0.167 3.953 4.120 0.000 0.000 0.243 11 V C 2.452 178.648 176.094 0.171 0.000 1.039 11 V CA 1.608 63.973 62.300 0.108 0.000 1.016 11 V CB -1.553 30.369 31.823 0.164 0.000 0.650 11 V HN 0.187 nan 8.190 nan 0.000 0.449 12 W N 1.408 122.728 121.300 0.033 0.000 2.317 12 W HA -0.240 4.419 4.660 -0.001 0.000 0.318 12 W C 2.292 178.819 176.519 0.014 0.000 1.227 12 W CA 2.230 59.591 57.345 0.027 0.000 1.269 12 W CB -0.336 29.139 29.460 0.024 0.000 1.155 12 W HN 0.336 nan 8.180 nan 0.000 0.484 13 N N 0.329 119.110 118.700 0.134 0.000 2.216 13 N HA -0.156 4.584 4.740 0.000 0.000 0.183 13 N C 2.017 177.492 175.510 -0.057 0.000 1.017 13 N CA 2.083 55.139 53.050 0.009 0.000 0.861 13 N CB -0.814 37.723 38.487 0.083 0.000 0.986 13 N HN 0.211 nan 8.380 nan 0.000 0.428 14 S N 0.960 116.650 115.700 -0.016 0.000 2.368 14 S HA -0.021 4.449 4.470 0.000 0.000 0.225 14 S C 2.044 176.606 174.600 -0.063 0.000 1.030 14 S CA 0.701 58.891 58.200 -0.017 0.000 0.999 14 S CB -0.712 62.507 63.200 0.031 0.000 0.844 14 S HN 0.220 nan 8.310 nan 0.000 0.459 15 L N 1.101 122.269 121.223 -0.092 0.000 2.291 15 L HA 0.156 4.496 4.340 0.000 0.000 0.214 15 L C 2.638 179.369 176.870 -0.232 0.000 1.120 15 L CA 0.851 55.607 54.840 -0.141 0.000 0.799 15 L CB -0.657 41.334 42.059 -0.114 0.000 0.925 15 L HN 0.561 nan 8.230 nan 0.000 0.446 16 G N -0.911 107.699 108.800 -0.316 0.000 2.838 16 G HA2 0.240 4.200 3.960 0.000 0.000 0.210 16 G HA3 0.240 4.200 3.960 0.000 0.000 0.210 16 G C 0.792 175.574 174.900 -0.196 0.000 1.153 16 G CA 0.526 45.428 45.100 -0.330 0.000 0.778 16 G HN 0.418 nan 8.290 nan 0.000 0.539 17 G N 0.459 109.172 108.800 -0.145 0.000 3.410 17 G HA2 0.450 4.410 3.960 0.000 0.000 0.189 17 G HA3 0.450 4.410 3.960 0.000 0.000 0.189 17 G C -1.317 173.539 174.900 -0.073 0.000 1.404 17 G CA -0.193 44.851 45.100 -0.093 0.000 0.898 17 G HN -0.064 nan 8.290 nan 0.000 0.650 18 P HA -0.075 nan 4.420 nan 0.000 0.217 18 P C 1.050 178.323 177.300 -0.045 0.000 1.148 18 P CA 1.231 64.309 63.100 -0.036 0.000 0.834 18 P CB 0.119 31.810 31.700 -0.014 0.000 0.783 19 Q N -1.083 118.686 119.800 -0.051 0.000 2.237 19 Q HA 0.118 4.458 4.340 0.000 0.000 0.252 19 Q C 1.498 177.425 176.000 -0.122 0.000 0.877 19 Q CA -0.082 55.674 55.803 -0.079 0.000 1.011 19 Q CB -0.146 28.574 28.738 -0.030 0.000 1.118 19 Q HN 0.268 nan 8.270 nan 0.000 0.458 20 S N -0.260 115.371 115.700 -0.114 0.000 2.419 20 S HA -0.191 4.279 4.470 0.000 0.000 0.233 20 S C 1.469 175.991 174.600 -0.130 0.000 1.016 20 S CA 0.932 59.055 58.200 -0.128 0.000 0.974 20 S CB 0.009 63.138 63.200 -0.117 0.000 0.786 20 S HN 0.419 nan 8.310 nan 0.000 0.492 21 E N 0.900 121.021 120.200 -0.131 0.000 2.338 21 E HA 0.053 4.403 4.350 0.000 0.000 0.197 21 E C 1.493 177.980 176.600 -0.188 0.000 1.007 21 E CA 0.718 57.037 56.400 -0.135 0.000 0.849 21 E CB -0.268 29.360 29.700 -0.119 0.000 0.774 21 E HN 0.612 nan 8.360 nan 0.000 0.506 22 L N 0.725 121.795 121.223 -0.256 0.000 2.554 22 L HA 0.050 4.390 4.340 0.000 0.000 0.226 22 L C 0.800 177.536 176.870 -0.225 0.000 1.137 22 L CA -0.104 54.519 54.840 -0.362 0.000 0.863 22 L CB -0.111 41.604 42.059 -0.573 0.000 0.985 22 L HN -0.027 nan 8.230 nan 0.000 0.451 23 D N 0.544 120.850 120.400 -0.156 0.000 2.312 23 D HA 0.123 4.763 4.640 0.000 0.000 0.252 23 D C 0.874 177.125 176.300 -0.081 0.000 1.150 23 D CA -0.084 53.852 54.000 -0.106 0.000 0.870 23 D CB 1.925 42.655 40.800 -0.116 0.000 1.153 23 D HN -0.035 nan 8.370 nan 0.000 0.457 24 V N 1.576 121.460 119.914 -0.050 0.000 3.578 24 V HA 0.554 4.674 4.120 0.000 0.000 0.290 24 V C 0.808 176.892 176.094 -0.018 0.000 1.376 24 V CA 0.366 62.646 62.300 -0.033 0.000 1.083 24 V CB -0.414 31.397 31.823 -0.020 0.000 0.911 24 V HN 0.492 nan 8.190 nan 0.000 0.433 25 A N 1.427 124.239 122.820 -0.014 0.000 2.517 25 A HA 0.950 5.270 4.320 0.000 0.000 0.280 25 A C 0.346 177.924 177.584 -0.010 0.000 1.353 25 A CA 0.225 52.263 52.037 0.001 0.000 0.907 25 A CB 0.999 20.015 19.000 0.026 0.000 1.495 25 A HN 1.205 nan 8.150 nan 0.000 0.506 26 S N -3.527 112.175 115.700 0.004 0.000 2.596 26 S HA 0.712 5.182 4.470 0.000 0.000 0.270 26 S C 0.382 174.995 174.600 0.023 0.000 1.155 26 S CA 0.368 58.568 58.200 -0.001 0.000 0.827 26 S CB 0.784 63.984 63.200 0.000 0.000 1.130 26 S HN 2.728 nan 8.310 nan 0.000 0.467 27 G N 2.384 111.196 108.800 0.020 0.000 2.536 27 G HA2 -0.301 3.659 3.960 0.000 0.000 0.280 27 G HA3 -0.301 3.659 3.960 0.000 0.000 0.280 27 G C 0.152 175.114 174.900 0.104 0.000 1.152 27 G CA 0.475 45.604 45.100 0.049 0.000 0.970 27 G HN 0.880 nan 8.290 nan 0.000 0.549 28 N N 1.135 119.920 118.700 0.142 0.000 2.314 28 N HA 0.332 5.072 4.740 0.000 0.000 0.200 28 N C 0.161 175.859 175.510 0.314 0.000 1.135 28 N CA 0.384 53.585 53.050 0.252 0.000 0.835 28 N CB -0.082 38.499 38.487 0.156 0.000 0.989 28 N HN 0.458 nan 8.380 nan 0.000 0.478 29 L N 0.455 121.814 121.223 0.226 0.000 2.362 29 L HA 0.520 4.861 4.340 0.000 0.000 0.271 29 L C -0.014 176.954 176.870 0.163 0.000 1.002 29 L CA -0.767 54.211 54.840 0.229 0.000 0.818 29 L CB 2.231 44.367 42.059 0.128 0.000 1.298 29 L HN -0.244 nan 8.230 nan 0.000 0.420 30 R N 1.984 122.601 120.500 0.196 0.000 2.561 30 R HA 0.653 4.993 4.340 0.000 0.000 0.297 30 R C -1.097 175.265 176.300 0.103 0.000 0.969 30 R CA -0.974 55.162 56.100 0.059 0.000 0.879 30 R CB 2.630 32.881 30.300 -0.081 0.000 1.178 30 R HN 0.355 nan 8.270 nan 0.000 0.445 31 R N 2.803 123.337 120.500 0.056 0.000 2.514 31 R HA 0.263 4.603 4.340 0.000 0.000 0.296 31 R C -1.504 174.825 176.300 0.049 0.000 1.012 31 R CA -0.825 55.320 56.100 0.075 0.000 0.897 31 R CB 0.967 31.302 30.300 0.058 0.000 1.184 31 R HN 0.513 nan 8.270 nan 0.000 0.440 32 L N 3.106 124.386 121.223 0.094 0.000 2.490 32 L HA 0.210 4.550 4.340 0.000 0.000 0.274 32 L C -0.174 176.711 176.870 0.024 0.000 1.201 32 L CA 0.438 55.311 54.840 0.055 0.000 0.869 32 L CB 0.394 42.563 42.059 0.182 0.000 1.123 32 L HN 0.751 nan 8.230 nan 0.000 0.484 33 D N 6.543 126.915 120.400 -0.047 0.000 2.581 33 D HA -0.046 4.594 4.640 0.000 0.000 0.238 33 D C -1.739 174.605 176.300 0.074 0.000 1.145 33 D CA -1.114 52.889 54.000 0.005 0.000 0.866 33 D CB 1.219 42.014 40.800 -0.008 0.000 1.151 33 D HN 0.423 nan 8.370 nan 0.000 0.500 34 P HA -0.122 nan 4.420 nan 0.000 0.220 34 P C 0.877 178.193 177.300 0.028 0.000 1.144 34 P CA 1.415 64.542 63.100 0.046 0.000 0.800 34 P CB 0.114 31.830 31.700 0.027 0.000 0.772 35 A N -1.920 120.915 122.820 0.024 0.000 1.969 35 A HA -0.192 4.128 4.320 0.000 0.000 0.218 35 A C 1.751 179.217 177.584 -0.197 0.000 1.169 35 A CA 1.368 53.355 52.037 -0.084 0.000 0.635 35 A CB -1.504 17.425 19.000 -0.118 0.000 0.810 35 A HN 0.167 nan 8.150 nan 0.000 0.445 36 Y N -0.977 119.205 120.300 -0.197 0.000 2.347 36 Y HA 0.386 4.935 4.550 -0.000 0.000 0.294 36 Y C 1.543 177.408 175.900 -0.058 0.000 1.117 36 Y CA 0.551 58.497 58.100 -0.255 0.000 1.184 36 Y CB 0.075 38.232 38.460 -0.504 0.000 1.047 36 Y HN 0.443 nan 8.280 nan 0.000 0.546 37 G N -1.336 107.567 108.800 0.171 0.000 2.322 37 G HA2 0.210 4.170 3.960 0.000 0.000 0.295 37 G HA3 0.210 4.170 3.960 0.000 0.000 0.295 37 G C -2.731 172.224 174.900 0.092 0.000 1.369 37 G CA -0.670 44.537 45.100 0.179 0.000 0.821 37 G HN -0.277 nan 8.290 nan 0.000 0.536 38 P HA 0.317 nan 4.420 nan 0.000 0.263 38 P C -0.452 176.793 177.300 -0.091 0.000 1.448 38 P CA -0.189 62.858 63.100 -0.088 0.000 0.983 38 P CB -0.073 31.607 31.700 -0.033 0.000 1.481 39 F N 1.675 121.749 119.950 0.207 0.000 2.375 39 F HA 0.564 5.092 4.527 0.001 0.000 0.333 39 F C 1.098 176.993 175.800 0.158 0.000 1.104 39 F CA -0.270 57.855 58.000 0.207 0.000 1.149 39 F CB 0.987 40.099 39.000 0.187 0.000 1.190 39 F HN -0.016 nan 8.300 nan 0.000 0.533 40 A N 1.324 124.355 122.820 0.351 0.000 2.609 40 A HA 0.974 5.294 4.320 0.000 0.000 0.291 40 A C -1.662 176.078 177.584 0.261 0.000 1.096 40 A CA -0.343 51.842 52.037 0.246 0.000 0.684 40 A CB 1.484 20.581 19.000 0.163 0.000 1.282 40 A HN 1.247 nan 8.150 nan 0.000 0.412 41 A N -0.649 122.336 122.820 0.275 0.000 2.604 41 A HA 0.944 5.264 4.320 0.000 0.000 0.295 41 A C -0.525 177.268 177.584 0.349 0.000 1.067 41 A CA 0.100 52.326 52.037 0.315 0.000 0.683 41 A CB 1.026 20.308 19.000 0.469 0.000 1.281 41 A HN 2.571 nan 8.150 nan 0.000 0.407 42 A N 0.458 123.350 122.820 0.120 0.000 2.380 42 A HA 0.901 5.221 4.320 0.000 0.000 0.315 42 A C 0.392 177.658 177.584 -0.530 0.000 1.101 42 A CA -0.047 51.988 52.037 -0.005 0.000 0.771 42 A CB 1.041 20.031 19.000 -0.018 0.000 1.287 42 A HN 2.540 nan 8.150 nan 0.000 0.436 43 A N 1.962 124.479 122.820 -0.505 0.000 2.483 43 A HA 0.551 4.871 4.320 0.000 0.000 0.238 43 A C -2.371 174.966 177.584 -0.413 0.000 1.070 43 A CA -0.904 50.721 52.037 -0.686 0.000 0.770 43 A CB -0.797 18.124 19.000 -0.132 0.000 1.008 43 A HN 0.552 nan 8.150 nan 0.000 0.497 44 P HA 0.224 nan 4.420 nan 0.000 0.262 44 P C 1.070 178.291 177.300 -0.131 0.000 1.182 44 P CA 1.818 64.786 63.100 -0.221 0.000 0.761 44 P CB 0.527 32.118 31.700 -0.181 0.000 0.795 45 G N 2.815 111.557 108.800 -0.096 0.000 2.253 45 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 45 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 45 G C 0.790 175.663 174.900 -0.045 0.000 0.998 45 G CA 0.219 45.285 45.100 -0.058 0.000 0.621 45 G HN 0.769 nan 8.290 nan 0.000 0.524 46 A N -0.027 122.760 122.820 -0.056 0.000 2.460 46 A HA 0.635 4.955 4.320 0.000 0.000 0.258 46 A C 1.451 179.024 177.584 -0.019 0.000 1.300 46 A CA 1.224 53.245 52.037 -0.026 0.000 0.913 46 A CB -0.056 18.939 19.000 -0.008 0.000 1.031 46 A HN 0.398 nan 8.150 nan 0.000 0.512 47 E N 0.381 120.561 120.200 -0.033 0.000 2.204 47 E HA -0.113 4.237 4.350 0.000 0.000 0.195 47 E C 2.063 178.659 176.600 -0.007 0.000 0.990 47 E CA 1.187 57.574 56.400 -0.022 0.000 0.821 47 E CB -0.327 29.355 29.700 -0.031 0.000 0.750 47 E HN 0.631 nan 8.360 nan 0.000 0.477 48 A N 0.775 123.591 122.820 -0.006 0.000 1.978 48 A HA -0.124 4.196 4.320 0.000 0.000 0.220 48 A C 2.408 179.995 177.584 0.006 0.000 1.170 48 A CA 1.644 53.680 52.037 -0.002 0.000 0.636 48 A CB -1.171 17.828 19.000 -0.002 0.000 0.810 48 A HN 0.371 nan 8.150 nan 0.000 0.448 49 G N -0.512 108.296 108.800 0.013 0.000 2.559 49 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 49 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 49 G C 1.383 176.299 174.900 0.027 0.000 1.126 49 G CA 0.757 45.870 45.100 0.023 0.000 0.778 49 G HN 0.468 nan 8.290 nan 0.000 0.543 50 L N 0.435 121.673 121.223 0.024 0.000 2.131 50 L HA -0.099 4.241 4.340 0.000 0.000 0.210 50 L C 3.313 180.192 176.870 0.014 0.000 1.092 50 L CA 0.908 55.764 54.840 0.026 0.000 0.759 50 L CB -0.286 41.785 42.059 0.021 0.000 0.903 50 L HN 0.305 nan 8.230 nan 0.000 0.435 51 A N 0.045 122.869 122.820 0.006 0.000 1.972 51 A HA -0.217 4.103 4.320 0.000 0.000 0.219 51 A C 2.500 180.086 177.584 0.004 0.000 1.169 51 A CA 1.818 53.855 52.037 -0.000 0.000 0.635 51 A CB -0.632 18.366 19.000 -0.003 0.000 0.810 51 A HN 0.529 nan 8.150 nan 0.000 0.446 52 S N -0.118 115.588 115.700 0.010 0.000 2.469 52 S HA -0.022 4.448 4.470 0.000 0.000 0.238 52 S C 1.494 176.102 174.600 0.014 0.000 0.998 52 S CA 1.251 59.458 58.200 0.012 0.000 0.957 52 S CB -0.610 62.600 63.200 0.016 0.000 0.764 52 S HN 0.472 nan 8.310 nan 0.000 0.514 53 L N 0.245 121.479 121.223 0.017 0.000 2.599 53 L HA 0.364 4.704 4.340 0.000 0.000 0.230 53 L C 0.257 177.132 176.870 0.009 0.000 1.141 53 L CA 0.256 55.107 54.840 0.019 0.000 0.877 53 L CB -0.236 41.842 42.059 0.031 0.000 1.009 53 L HN 0.275 nan 8.230 nan 0.000 0.447 54 L N 0.303 121.527 121.223 0.001 0.000 2.435 54 L HA 0.220 4.560 4.340 0.000 0.000 0.253 54 L C 0.698 177.564 176.870 -0.007 0.000 1.087 54 L CA -0.217 54.619 54.840 -0.008 0.000 0.950 54 L CB 1.305 43.354 42.059 -0.017 0.000 1.304 54 L HN 0.009 nan 8.230 nan 0.000 0.453 55 Q N 1.984 121.782 119.800 -0.003 0.000 2.141 55 Q HA 0.167 4.507 4.340 0.000 0.000 0.194 55 Q C 1.210 177.208 176.000 -0.004 0.000 0.975 55 Q CA 0.992 56.794 55.803 -0.003 0.000 0.834 55 Q CB 0.034 28.772 28.738 0.000 0.000 0.916 55 Q HN 0.557 nan 8.270 nan 0.000 0.484 56 G N 0.802 109.600 108.800 -0.003 0.000 2.484 56 G HA2 -0.059 3.901 3.960 0.000 0.000 0.235 56 G HA3 -0.059 3.901 3.960 0.000 0.000 0.235 56 G C -0.059 174.836 174.900 -0.007 0.000 1.282 56 G CA 0.045 45.143 45.100 -0.003 0.000 0.857 56 G HN 0.327 nan 8.290 nan 0.000 0.571 57 D N 1.702 122.098 120.400 -0.006 0.000 2.203 57 D HA -0.151 4.489 4.640 0.000 0.000 0.199 57 D C 2.336 178.628 176.300 -0.013 0.000 0.997 57 D CA 1.832 55.826 54.000 -0.009 0.000 0.863 57 D CB 0.054 40.849 40.800 -0.007 0.000 0.928 57 D HN 0.461 nan 8.370 nan 0.000 0.458 58 A N 0.163 122.977 122.820 -0.011 0.000 2.387 58 A HA 0.086 4.407 4.320 0.000 0.000 0.234 58 A C 0.129 177.702 177.584 -0.019 0.000 1.253 58 A CA -0.335 51.694 52.037 -0.013 0.000 0.894 58 A CB 0.295 19.293 19.000 -0.005 0.000 0.963 58 A HN -0.077 nan 8.150 nan 0.000 0.508 59 D N 1.981 122.370 120.400 -0.019 0.000 2.423 59 D HA 0.321 4.961 4.640 0.000 0.000 0.238 59 D C 0.409 176.682 176.300 -0.046 0.000 1.142 59 D CA 0.637 54.623 54.000 -0.023 0.000 0.884 59 D CB 0.619 41.409 40.800 -0.016 0.000 1.199 59 D HN 0.727 nan 8.370 nan 0.000 0.438 60 E N 0.181 120.347 120.200 -0.057 0.000 2.413 60 E HA 0.670 5.020 4.350 0.000 0.000 0.277 60 E C -0.898 175.637 176.600 -0.108 0.000 0.958 60 E CA -0.987 55.346 56.400 -0.112 0.000 0.779 60 E CB 1.622 31.224 29.700 -0.163 0.000 1.278 60 E HN 0.438 nan 8.360 nan 0.000 0.456 61 I N -2.487 117.990 120.570 -0.155 0.000 2.686 61 I HA 0.619 4.789 4.170 0.000 0.000 0.295 61 I C -1.495 174.521 176.117 -0.168 0.000 1.114 61 I CA -1.108 60.137 61.300 -0.092 0.000 1.038 61 I CB 1.505 39.502 38.000 -0.005 0.000 1.238 61 I HN 0.550 nan 8.210 nan 0.000 0.420 62 W N 5.242 126.486 121.300 -0.093 0.000 2.433 62 W HA 0.717 5.378 4.660 0.001 0.000 0.315 62 W C -1.046 175.555 176.519 0.137 0.000 1.087 62 W CA -0.517 56.802 57.345 -0.044 0.000 1.205 62 W CB 1.834 31.147 29.460 -0.245 0.000 1.288 62 W HN 0.291 nan 8.180 nan 0.000 0.504 63 L N 3.771 125.252 121.223 0.430 0.000 2.346 63 L HA 0.679 5.019 4.340 0.000 0.000 0.274 63 L C -0.496 176.565 176.870 0.318 0.000 1.007 63 L CA -1.060 53.982 54.840 0.336 0.000 0.818 63 L CB 1.569 43.740 42.059 0.186 0.000 1.284 63 L HN 0.032 nan 8.230 nan 0.000 0.424 64 V N 2.171 122.216 119.914 0.218 0.000 2.380 64 V HA 0.572 4.692 4.120 0.000 0.000 0.286 64 V C -0.435 175.693 176.094 0.056 0.000 1.015 64 V CA -0.478 61.866 62.300 0.073 0.000 0.834 64 V CB 1.086 32.864 31.823 -0.075 0.000 1.009 64 V HN 0.713 nan 8.190 nan 0.000 0.428 65 E N 4.586 124.813 120.200 0.046 0.000 2.446 65 E HA 0.454 4.804 4.350 0.000 0.000 0.276 65 E C -2.245 174.373 176.600 0.029 0.000 0.969 65 E CA -1.752 54.671 56.400 0.038 0.000 0.800 65 E CB 2.160 31.880 29.700 0.032 0.000 1.341 65 E HN 0.142 nan 8.360 nan 0.000 0.460 66 P HA -0.073 nan 4.420 nan 0.000 0.217 66 P C -0.048 177.265 177.300 0.023 0.000 1.150 66 P CA 1.477 64.590 63.100 0.022 0.000 0.832 66 P CB 0.493 32.200 31.700 0.012 0.000 0.787 67 E N -1.547 118.664 120.200 0.019 0.000 2.281 67 E HA 0.391 4.741 4.350 0.000 0.000 0.262 67 E C -2.509 174.109 176.600 0.029 0.000 0.933 67 E CA -2.829 53.584 56.400 0.021 0.000 0.809 67 E CB -0.323 29.383 29.700 0.010 0.000 1.242 67 E HN -0.116 nan 8.360 nan 0.000 0.418 68 P HA -0.029 nan 4.420 nan 0.000 0.265 68 P C -0.476 176.838 177.300 0.022 0.000 1.187 68 P CA 0.124 63.245 63.100 0.035 0.000 0.766 68 P CB 0.368 32.086 31.700 0.030 0.000 0.820 69 V N 3.043 122.972 119.914 0.024 0.000 2.461 69 V HA 0.364 4.484 4.120 0.000 0.000 0.275 69 V C 0.765 176.859 176.094 0.000 0.000 1.047 69 V CA -0.644 61.662 62.300 0.010 0.000 0.955 69 V CB 0.569 32.402 31.823 0.016 0.000 0.988 69 V HN 0.668 nan 8.190 nan 0.000 0.471 70 A N 8.415 131.232 122.820 -0.005 0.000 2.477 70 A HA 0.477 4.798 4.320 0.000 0.000 0.246 70 A C -1.952 175.624 177.584 -0.013 0.000 1.078 70 A CA -1.029 51.002 52.037 -0.009 0.000 0.770 70 A CB -0.194 18.800 19.000 -0.010 0.000 1.011 70 A HN 0.692 nan 8.150 nan 0.000 0.494 71 P HA 0.214 nan 4.420 nan 0.000 0.275 71 P C -2.555 174.735 177.300 -0.017 0.000 1.276 71 P CA -0.875 62.212 63.100 -0.021 0.000 0.782 71 P CB 0.326 32.011 31.700 -0.025 0.000 0.851 72 P HA 0.281 nan 4.420 nan 0.000 0.274 72 P C -2.619 174.674 177.300 -0.012 0.000 1.256 72 P CA -2.197 60.895 63.100 -0.012 0.000 0.795 72 P CB -1.021 30.674 31.700 -0.010 0.000 1.038 73 P HA 0.016 nan 4.420 nan 0.000 0.261 73 P C 0.972 178.266 177.300 -0.010 0.000 1.173 73 P CA 1.829 64.924 63.100 -0.009 0.000 0.760 73 P CB -0.434 31.262 31.700 -0.007 0.000 0.783 74 G N 1.391 110.184 108.800 -0.011 0.000 2.176 74 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 74 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 74 G C 0.201 175.091 174.900 -0.017 0.000 0.986 74 G CA 0.223 45.316 45.100 -0.012 0.000 0.643 74 G HN 0.867 nan 8.290 nan 0.000 0.522 75 T N -2.272 112.270 114.554 -0.020 0.000 2.901 75 T HA 0.813 5.163 4.350 0.000 0.000 0.293 75 T C -0.437 174.244 174.700 -0.032 0.000 1.084 75 T CA -0.034 62.048 62.100 -0.029 0.000 1.008 75 T CB 2.454 71.303 68.868 -0.031 0.000 1.170 75 T HN 1.229 nan 8.240 nan 0.000 0.509 76 R N 0.176 120.650 120.500 -0.043 0.000 2.771 76 R HA 0.727 5.067 4.340 0.000 0.000 0.274 76 R C -1.624 174.638 176.300 -0.062 0.000 0.987 76 R CA -1.075 54.999 56.100 -0.044 0.000 0.908 76 R CB 1.575 31.851 30.300 -0.040 0.000 1.213 76 R HN 0.447 nan 8.270 nan 0.000 0.468 77 V N 4.094 123.975 119.914 -0.056 0.000 2.488 77 V HA 0.129 4.249 4.120 0.000 0.000 0.277 77 V C 1.260 177.306 176.094 -0.080 0.000 1.046 77 V CA -0.108 62.150 62.300 -0.072 0.000 0.986 77 V CB 0.916 32.712 31.823 -0.045 0.000 0.989 77 V HN 0.761 nan 8.190 nan 0.000 0.475 78 I N 3.559 124.054 120.570 -0.126 0.000 2.729 78 I HA 0.199 4.369 4.170 0.000 0.000 0.256 78 I C 1.082 177.145 176.117 -0.091 0.000 1.115 78 I CA 0.610 61.840 61.300 -0.116 0.000 1.446 78 I CB 0.212 38.112 38.000 -0.166 0.000 1.176 78 I HN 0.516 nan 8.210 nan 0.000 0.446 79 R N -0.112 120.308 120.500 -0.133 0.000 2.771 79 R HA 0.629 4.969 4.340 0.000 0.000 0.274 79 R C -1.556 174.754 176.300 0.016 0.000 0.987 79 R CA -0.514 55.570 56.100 -0.027 0.000 0.908 79 R CB 3.438 33.771 30.300 0.055 0.000 1.213 79 R HN -0.148 nan 8.270 nan 0.000 0.468 80 V N 1.222 121.199 119.914 0.105 0.000 2.524 80 V HA 0.769 4.890 4.120 0.000 0.000 0.297 80 V C -1.463 174.749 176.094 0.195 0.000 1.035 80 V CA -0.280 62.105 62.300 0.142 0.000 0.867 80 V CB 1.520 33.391 31.823 0.080 0.000 1.004 80 V HN 0.884 nan 8.190 nan 0.000 0.426 81 A N 8.269 131.248 122.820 0.266 0.000 2.293 81 A HA 0.902 5.223 4.320 0.000 0.000 0.312 81 A C -2.896 174.802 177.584 0.190 0.000 1.309 81 A CA -1.794 50.416 52.037 0.288 0.000 0.839 81 A CB 1.151 20.411 19.000 0.434 0.000 1.155 81 A HN 0.698 nan 8.150 nan 0.000 0.501 82 P HA 0.301 nan 4.420 nan 0.000 0.267 82 P C -0.718 176.644 177.300 0.103 0.000 1.205 82 P CA 0.400 63.568 63.100 0.114 0.000 0.765 82 P CB 0.501 32.264 31.700 0.104 0.000 0.828 83 L N 2.848 124.101 121.223 0.049 0.000 2.319 83 L HA 0.603 4.943 4.340 0.000 0.000 0.267 83 L C -0.307 176.603 176.870 0.067 0.000 1.011 83 L CA -1.215 53.638 54.840 0.021 0.000 0.818 83 L CB 1.538 43.571 42.059 -0.043 0.000 1.316 83 L HN 0.178 nan 8.230 nan 0.000 0.432 84 L N 1.879 123.147 121.223 0.074 0.000 2.298 84 L HA 0.411 4.751 4.340 0.000 0.000 0.284 84 L C -0.147 176.767 176.870 0.073 0.000 1.013 84 L CA 0.229 55.113 54.840 0.073 0.000 0.824 84 L CB 1.427 43.526 42.059 0.066 0.000 1.221 84 L HN 0.626 nan 8.230 nan 0.000 0.418 88 A N 4.527 127.155 122.820 -0.319 0.000 2.937 88 A HA 0.482 4.802 4.320 0.000 0.000 0.338 88 A C -0.193 177.223 177.584 -0.280 0.000 1.273 88 A CA -0.344 51.353 52.037 -0.567 0.000 0.937 88 A CB -0.379 17.866 19.000 -1.257 0.000 1.133 88 A HN 0.662 nan 8.150 nan 0.000 0.491 89 D N 0.835 121.141 120.400 -0.157 0.000 2.368 89 D HA 0.196 4.837 4.640 0.000 0.000 0.218 89 D C 0.720 176.971 176.300 -0.082 0.000 1.112 89 D CA 0.425 54.369 54.000 -0.093 0.000 0.834 89 D CB 0.106 40.878 40.800 -0.047 0.000 0.953 89 D HN 0.380 nan 8.370 nan 0.000 0.505 90 G N 0.924 109.663 108.800 -0.102 0.000 2.531 90 G HA2 0.532 4.492 3.960 0.000 0.000 0.313 90 G HA3 0.532 4.492 3.960 0.000 0.000 0.313 90 G C -2.237 172.614 174.900 -0.082 0.000 1.238 90 G CA -1.247 43.806 45.100 -0.077 0.000 0.994 90 G HN 0.019 nan 8.290 nan 0.000 0.493 91 P HA 0.229 nan 4.420 nan 0.000 0.271 91 P C -0.526 176.739 177.300 -0.059 0.000 1.216 91 P CA -0.271 62.799 63.100 -0.050 0.000 0.776 91 P CB 1.427 33.108 31.700 -0.031 0.000 0.881 92 V N 5.714 125.595 119.914 -0.055 0.000 2.408 92 V HA 0.158 4.278 4.120 0.000 0.000 0.267 92 V C -1.574 174.509 176.094 -0.018 0.000 1.047 92 V CA -1.228 61.040 62.300 -0.054 0.000 0.937 92 V CB 0.221 32.009 31.823 -0.058 0.000 0.999 92 V HN 0.628 nan 8.190 nan 0.000 0.472 93 P HA 0.151 nan 4.420 nan 0.000 0.268 93 P C -0.049 177.287 177.300 0.061 0.000 1.204 93 P CA -0.054 63.062 63.100 0.027 0.000 0.768 93 P CB 0.540 32.263 31.700 0.038 0.000 0.842 94 S N 2.242 117.980 115.700 0.064 0.000 2.564 94 S HA 0.439 4.909 4.470 0.000 0.000 0.278 94 S C -0.584 174.118 174.600 0.170 0.000 1.333 94 S CA -0.433 57.817 58.200 0.083 0.000 1.048 94 S CB 0.061 63.285 63.200 0.041 0.000 0.900 94 S HN 0.435 nan 8.310 nan 0.000 0.505 95 F N 1.796 121.731 119.950 -0.027 0.000 2.915 95 F HA 0.302 4.828 4.527 -0.001 0.000 0.350 95 F C -1.047 174.734 175.800 -0.033 0.000 1.248 95 F CA -0.722 57.262 58.000 -0.026 0.000 1.084 95 F CB 1.391 40.376 39.000 -0.025 0.000 1.391 95 F HN 0.722 nan 8.300 nan 0.000 0.548 96 D N 4.146 124.432 120.400 -0.190 0.000 2.316 96 D HA 0.194 4.834 4.640 0.000 0.000 0.245 96 D C -1.121 175.053 176.300 -0.211 0.000 1.171 96 D CA 0.418 54.334 54.000 -0.140 0.000 0.856 96 D CB 0.924 41.649 40.800 -0.126 0.000 1.090 96 D HN 0.454 nan 8.370 nan 0.000 0.476 97 D N 4.555 124.917 120.400 -0.063 0.000 2.405 97 D HA 0.242 4.882 4.640 0.000 0.000 0.264 97 D C -2.014 174.285 176.300 -0.002 0.000 1.240 97 D CA -1.706 52.281 54.000 -0.022 0.000 0.893 97 D CB 1.537 42.430 40.800 0.155 0.000 1.198 97 D HN 0.167 nan 8.370 nan 0.000 0.514 98 P HA 0.092 nan 4.420 nan 0.000 0.226 98 P C 1.419 178.730 177.300 0.018 0.000 1.153 98 P CA 0.342 63.443 63.100 0.002 0.000 0.777 98 P CB 0.346 32.041 31.700 -0.008 0.000 0.794 99 G N -0.248 108.564 108.800 0.019 0.000 2.559 99 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 99 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 99 G C 0.571 175.498 174.900 0.044 0.000 1.126 99 G CA 0.122 45.239 45.100 0.028 0.000 0.778 99 G HN 0.174 nan 8.290 nan 0.000 0.543 100 I N 1.830 122.429 120.570 0.049 0.000 2.325 100 I HA 0.262 4.432 4.170 0.000 0.000 0.291 100 I C 0.339 176.529 176.117 0.122 0.000 1.019 100 I CA -1.400 59.942 61.300 0.070 0.000 1.302 100 I CB 0.719 38.723 38.000 0.007 0.000 1.401 100 I HN -0.084 nan 8.210 nan 0.000 0.485 101 V N 3.416 123.436 119.914 0.177 0.000 2.581 101 V HA 0.869 4.989 4.120 0.000 0.000 0.303 101 V C 0.432 176.706 176.094 0.301 0.000 1.041 101 V CA -1.026 61.393 62.300 0.198 0.000 0.907 101 V CB 1.304 33.196 31.823 0.115 0.000 0.994 101 V HN 0.810 nan 8.190 nan 0.000 0.442 102 A N 5.262 128.240 122.820 0.262 0.000 2.477 102 A HA 0.606 4.926 4.320 0.000 0.000 0.246 102 A C -0.017 177.591 177.584 0.040 0.000 1.078 102 A CA -0.221 51.848 52.037 0.054 0.000 0.770 102 A CB -0.208 18.797 19.000 0.008 0.000 1.011 102 A HN 0.951 nan 8.150 nan 0.000 0.494 103 L N 1.937 123.169 121.223 0.016 0.000 2.375 103 L HA 0.764 5.104 4.340 0.000 0.000 0.268 103 L C 0.952 177.854 176.870 0.054 0.000 1.058 103 L CA -0.168 54.703 54.840 0.053 0.000 0.803 103 L CB 1.740 43.862 42.059 0.104 0.000 1.212 103 L HN 0.889 nan 8.230 nan 0.000 0.451 104 G N -0.564 108.235 108.800 -0.001 0.000 2.731 104 G HA2 0.172 4.132 3.960 0.000 0.000 0.309 104 G HA3 0.172 4.132 3.960 0.000 0.000 0.309 104 G C 0.041 174.781 174.900 -0.267 0.000 1.273 104 G CA -0.286 44.809 45.100 -0.007 0.000 0.798 104 G HN 0.602 nan 8.290 nan 0.000 0.509 105 E N -0.716 119.309 120.200 -0.293 0.000 2.118 105 E HA -0.199 4.151 4.350 0.000 0.000 0.195 105 E C 2.524 178.877 176.600 -0.412 0.000 0.992 105 E CA 2.215 58.262 56.400 -0.589 0.000 0.804 105 E CB -0.106 29.485 29.700 -0.182 0.000 0.741 105 E HN 0.527 nan 8.360 nan 0.000 0.458 106 T N -1.311 113.114 114.554 -0.214 0.000 2.962 106 T HA -0.119 4.231 4.350 0.000 0.000 0.270 106 T C 1.181 175.786 174.700 -0.159 0.000 1.088 106 T CA 1.269 63.280 62.100 -0.149 0.000 1.127 106 T CB -0.112 68.710 68.868 -0.078 0.000 0.883 106 T HN 0.088 nan 8.240 nan 0.000 0.493 107 D N 0.848 121.134 120.400 -0.191 0.000 2.340 107 D HA 0.119 4.759 4.640 0.000 0.000 0.220 107 D C 1.998 178.179 176.300 -0.199 0.000 1.039 107 D CA 0.163 54.074 54.000 -0.148 0.000 0.866 107 D CB 0.279 41.022 40.800 -0.096 0.000 0.913 107 D HN 0.325 nan 8.370 nan 0.000 0.523 108 V N 1.906 121.611 119.914 -0.349 0.000 2.332 108 V HA -0.194 3.926 4.120 0.000 0.000 0.248 108 V C -0.466 175.536 176.094 -0.152 0.000 1.055 108 V CA 1.750 63.814 62.300 -0.393 0.000 1.038 108 V CB -1.408 29.963 31.823 -0.753 0.000 0.651 108 V HN 0.140 nan 8.190 nan 0.000 0.450 109 P HA -0.130 nan 4.420 nan 0.000 0.215 109 P C 0.853 178.151 177.300 -0.002 0.000 1.157 109 P CA 1.162 64.242 63.100 -0.033 0.000 0.874 109 P CB 0.048 31.729 31.700 -0.031 0.000 0.790 113 A N 1.552 124.355 122.820 -0.028 0.000 1.883 113 A HA 0.026 4.346 4.320 0.000 0.000 0.217 113 A C 2.131 179.682 177.584 -0.055 0.000 1.186 113 A CA 2.086 54.176 52.037 0.089 0.000 0.624 113 A CB -0.786 18.375 19.000 0.268 0.000 0.822 113 A HN 0.397 nan 8.150 nan 0.000 0.444 114 L N -0.185 120.877 121.223 -0.268 0.000 2.012 114 L HA -0.097 4.243 4.340 0.000 0.000 0.210 114 L C 2.667 179.071 176.870 -0.776 0.000 1.073 114 L CA 2.451 56.706 54.840 -0.976 0.000 0.748 114 L CB -0.929 40.646 42.059 -0.807 0.000 0.891 114 L HN 0.352 nan 8.230 nan 0.000 0.431 115 A N -0.484 121.901 122.820 -0.725 0.000 1.877 115 A HA -0.168 4.152 4.320 0.000 0.000 0.216 115 A C 2.261 179.608 177.584 -0.394 0.000 1.186 115 A CA 2.045 53.645 52.037 -0.729 0.000 0.620 115 A CB -0.980 17.108 19.000 -1.519 0.000 0.822 115 A HN 0.528 nan 8.150 nan 0.000 0.443 116 L N -1.079 119.970 121.223 -0.289 0.000 2.201 116 L HA -0.129 4.211 4.340 0.000 0.000 0.212 116 L C 2.840 179.669 176.870 -0.069 0.000 1.105 116 L CA 0.882 55.667 54.840 -0.091 0.000 0.775 116 L CB -0.409 41.646 42.059 -0.007 0.000 0.913 116 L HN 0.450 nan 8.230 nan 0.000 0.440 117 A N -0.697 122.047 122.820 -0.128 0.000 2.123 117 A HA 0.042 4.362 4.320 0.000 0.000 0.214 117 A C 1.385 178.907 177.584 -0.104 0.000 1.152 117 A CA 1.131 53.134 52.037 -0.056 0.000 0.728 117 A CB -0.362 18.667 19.000 0.048 0.000 0.814 117 A HN 0.463 nan 8.150 nan 0.000 0.464 118 T N -3.188 111.247 114.554 -0.197 0.000 2.644 118 T HA 0.570 4.920 4.350 0.000 0.000 0.253 118 T C -0.493 174.151 174.700 -0.093 0.000 0.910 118 T CA -0.635 61.369 62.100 -0.159 0.000 1.066 118 T CB 0.893 69.605 68.868 -0.260 0.000 1.484 118 T HN 0.092 nan 8.240 nan 0.000 0.560 119 E N 2.143 122.305 120.200 -0.064 0.000 3.406 119 E HA 0.267 4.617 4.350 0.000 0.000 0.210 119 E C -1.963 174.648 176.600 0.017 0.000 1.167 119 E CA -1.731 54.667 56.400 -0.004 0.000 1.132 119 E CB 1.022 30.732 29.700 0.017 0.000 1.309 119 E HN 0.474 nan 8.360 nan 0.000 0.424 120 P HA 0.089 nan 4.420 nan 0.000 0.249 120 P C 0.665 178.034 177.300 0.116 0.000 1.229 120 P CA 0.508 63.635 63.100 0.044 0.000 0.788 120 P CB 0.623 32.321 31.700 -0.004 0.000 1.072 121 G N 0.849 109.711 108.800 0.104 0.000 2.660 121 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 121 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 121 G C -2.866 172.126 174.900 0.154 0.000 1.345 121 G CA -0.823 44.333 45.100 0.093 0.000 0.877 121 G HN 0.076 nan 8.290 nan 0.000 0.549 122 P HA 0.343 nan 4.420 nan 0.000 0.267 122 P C -0.506 176.995 177.300 0.334 0.000 1.200 122 P CA 0.170 63.365 63.100 0.159 0.000 0.772 122 P CB 0.475 32.193 31.700 0.030 0.000 0.855 123 W N 2.763 124.108 121.300 0.076 0.000 2.934 123 W HA 0.575 5.235 4.660 -0.001 0.000 0.333 123 W C -1.553 175.005 176.519 0.065 0.000 1.035 123 W CA -0.524 56.868 57.345 0.078 0.000 1.256 123 W CB 1.799 31.288 29.460 0.048 0.000 1.306 123 W HN 0.442 nan 8.180 nan 0.000 0.430 124 A N 2.597 125.260 122.820 -0.262 0.000 2.312 124 A HA 0.543 4.863 4.320 0.000 0.000 0.310 124 A C 1.159 178.558 177.584 -0.307 0.000 1.139 124 A CA 0.303 52.238 52.037 -0.169 0.000 0.886 124 A CB 1.066 20.002 19.000 -0.107 0.000 1.350 124 A HN 0.811 nan 8.150 nan 0.000 0.479 125 S N -0.840 114.781 115.700 -0.131 0.000 2.387 125 S HA -0.086 4.384 4.470 0.000 0.000 0.230 125 S C 1.305 175.833 174.600 -0.119 0.000 1.035 125 S CA 1.718 59.878 58.200 -0.066 0.000 1.014 125 S CB -0.486 62.699 63.200 -0.024 0.000 0.836 125 S HN 1.573 nan 8.310 nan 0.000 0.466 126 G N -0.260 108.328 108.800 -0.353 0.000 3.453 126 G HA2 0.286 4.247 3.960 0.000 0.000 0.263 126 G HA3 0.286 4.247 3.960 0.000 0.000 0.263 126 G C 0.865 175.181 174.900 -0.972 0.000 1.060 126 G CA 0.283 44.981 45.100 -0.669 0.000 0.793 126 G HN 0.462 nan 8.290 nan 0.000 0.532 127 T N 1.070 115.159 114.554 -0.775 0.000 2.803 127 T HA -0.162 4.188 4.350 0.000 0.000 0.269 127 T C 2.061 176.435 174.700 -0.543 0.000 1.052 127 T CA 1.340 63.046 62.100 -0.656 0.000 1.136 127 T CB -0.301 68.012 68.868 -0.925 0.000 0.864 127 T HN 0.759 nan 8.240 nan 0.000 0.467 128 W N 2.272 123.111 121.300 -0.767 0.000 2.421 128 W HA -0.024 4.636 4.660 -0.000 0.000 0.270 128 W C 1.155 177.576 176.519 -0.163 0.000 1.233 128 W CA 0.292 57.308 57.345 -0.548 0.000 1.226 128 W CB -0.804 28.425 29.460 -0.386 0.000 1.121 128 W HN 0.246 nan 8.180 nan 0.000 0.579 129 R N -0.595 119.333 120.500 -0.954 0.000 2.313 129 R HA -0.071 4.269 4.340 0.000 0.000 0.199 129 R C 1.669 177.922 176.300 -0.078 0.000 0.958 129 R CA 0.290 55.928 56.100 -0.769 0.000 1.047 129 R CB -0.647 29.009 30.300 -1.075 0.000 0.955 129 R HN 0.044 nan 8.270 nan 0.000 0.481 130 Y N 0.721 121.043 120.300 0.036 0.000 2.293 130 Y HA -0.054 4.497 4.550 0.002 0.000 0.291 130 Y C 1.421 177.409 175.900 0.147 0.000 1.137 130 Y CA 1.088 59.324 58.100 0.226 0.000 1.202 130 Y CB 0.235 38.839 38.460 0.240 0.000 0.990 130 Y HN 0.136 nan 8.280 nan 0.000 0.537 131 G N -1.465 107.553 108.800 0.363 0.000 2.364 131 G HA2 0.226 4.186 3.960 0.000 0.000 0.286 131 G HA3 0.226 4.186 3.960 0.000 0.000 0.286 131 G C -1.627 173.413 174.900 0.233 0.000 1.241 131 G CA -0.940 44.287 45.100 0.212 0.000 0.887 131 G HN -0.117 nan 8.290 nan 0.000 0.484 132 Q N -0.363 119.486 119.800 0.082 0.000 2.332 132 Q HA 0.630 4.970 4.340 0.000 0.000 0.263 132 Q C -1.458 174.483 176.000 -0.098 0.000 0.979 132 Q CA 0.142 55.948 55.803 0.005 0.000 0.885 132 Q CB 0.415 29.100 28.738 -0.088 0.000 1.218 132 Q HN 0.273 nan 8.270 nan 0.000 0.405 133 F N 3.194 123.076 119.950 -0.114 0.000 2.508 133 F HA 0.491 5.019 4.527 0.002 0.000 0.325 133 F C -0.892 174.745 175.800 -0.271 0.000 1.090 133 F CA -0.476 57.492 58.000 -0.054 0.000 0.945 133 F CB 1.310 40.384 39.000 0.123 0.000 1.156 133 F HN 0.499 nan 8.300 nan 0.000 0.463 134 Y N 0.268 120.687 120.300 0.198 0.000 2.562 134 Y HA 0.772 5.323 4.550 0.001 0.000 0.343 134 Y C 0.418 176.403 175.900 0.142 0.000 1.025 134 Y CA -1.193 56.991 58.100 0.139 0.000 1.082 134 Y CB 2.279 40.782 38.460 0.073 0.000 1.264 134 Y HN 0.647 nan 8.280 nan 0.000 0.478 135 G N -0.079 108.886 108.800 0.274 0.000 2.694 135 G HA2 0.629 4.589 3.960 0.000 0.000 0.290 135 G HA3 0.629 4.589 3.960 0.000 0.000 0.290 135 G C -1.942 173.032 174.900 0.122 0.000 1.386 135 G CA -0.972 44.228 45.100 0.167 0.000 0.872 135 G HN 0.634 nan 8.290 nan 0.000 0.475 136 V N -1.552 118.404 119.914 0.070 0.000 2.656 136 V HA 0.742 4.862 4.120 0.000 0.000 0.307 136 V C -0.415 175.669 176.094 -0.016 0.000 1.051 136 V CA -1.283 61.034 62.300 0.028 0.000 0.893 136 V CB 1.688 33.519 31.823 0.012 0.000 0.999 136 V HN 0.741 nan 8.190 nan 0.000 0.426 137 R N 3.842 124.324 120.500 -0.029 0.000 2.460 137 R HA 0.792 5.132 4.340 0.000 0.000 0.303 137 R C -1.285 174.948 176.300 -0.112 0.000 0.968 137 R CA -0.660 55.401 56.100 -0.065 0.000 0.889 137 R CB 2.373 32.658 30.300 -0.024 0.000 1.123 137 R HN 0.747 nan 8.270 nan 0.000 0.455 138 I N 2.384 122.836 120.570 -0.196 0.000 2.534 138 I HA 0.097 4.267 4.170 0.000 0.000 0.288 138 I C -0.521 175.524 176.117 -0.119 0.000 1.077 138 I CA -0.550 60.629 61.300 -0.201 0.000 1.051 138 I CB 2.202 39.956 38.000 -0.410 0.000 1.234 138 I HN 0.646 nan 8.210 nan 0.000 0.425 139 D N 4.888 125.265 120.400 -0.039 0.000 2.751 139 D HA -0.205 4.435 4.640 0.000 0.000 0.233 139 D C 1.168 177.461 176.300 -0.012 0.000 1.149 139 D CA 1.544 55.542 54.000 -0.004 0.000 0.682 139 D CB -1.038 39.783 40.800 0.035 0.000 1.068 139 D HN 1.182 nan 8.370 nan 0.000 0.429 140 G N -0.489 108.297 108.800 -0.024 0.000 2.189 140 G HA2 -0.401 3.559 3.960 0.000 0.000 0.267 140 G HA3 -0.401 3.559 3.960 0.000 0.000 0.267 140 G C 0.433 175.322 174.900 -0.019 0.000 0.975 140 G CA 0.759 45.848 45.100 -0.018 0.000 0.644 140 G HN 0.544 nan 8.290 nan 0.000 0.537 141 R N -0.611 119.870 120.500 -0.031 0.000 2.500 141 R HA 0.572 4.912 4.340 0.000 0.000 0.277 141 R C -0.030 176.261 176.300 -0.015 0.000 1.026 141 R CA -0.993 55.099 56.100 -0.013 0.000 1.058 141 R CB 1.177 31.479 30.300 0.004 0.000 1.078 141 R HN 0.186 nan 8.270 nan 0.000 0.509 142 L N 2.610 123.880 121.223 0.079 0.000 2.433 142 L HA 0.128 4.468 4.340 0.000 0.000 0.284 142 L C 0.847 177.850 176.870 0.222 0.000 1.120 142 L CA 0.592 55.501 54.840 0.115 0.000 0.879 142 L CB 0.618 42.762 42.059 0.140 0.000 1.232 142 L HN 0.849 nan 8.230 nan 0.000 0.454 143 A N 4.370 127.204 122.820 0.023 0.000 1.970 143 A HA 0.608 4.928 4.320 0.000 0.000 0.216 143 A C 1.021 178.723 177.584 0.196 0.000 1.170 143 A CA 1.058 53.093 52.037 -0.003 0.000 0.645 143 A CB -0.237 18.475 19.000 -0.481 0.000 0.816 143 A HN 0.962 nan 8.150 nan 0.000 0.447 147 G N -0.510 107.927 108.800 -0.606 0.000 2.782 147 G HA2 0.664 4.624 3.960 0.000 0.000 0.304 147 G HA3 0.664 4.624 3.960 0.000 0.000 0.304 147 G C -1.442 173.070 174.900 -0.647 0.000 1.315 147 G CA -0.506 43.833 45.100 -1.268 0.000 0.791 147 G HN 0.774 nan 8.290 nan 0.000 0.519 148 E N -0.353 119.504 120.200 -0.573 0.000 2.207 148 E HA 0.637 4.987 4.350 0.000 0.000 0.270 148 E C -0.282 176.175 176.600 -0.239 0.000 0.927 148 E CA -0.617 55.616 56.400 -0.278 0.000 0.799 148 E CB 2.861 32.481 29.700 -0.134 0.000 1.172 148 E HN 0.433 nan 8.360 nan 0.000 0.404 152 P HA -0.072 nan 4.420 nan 0.000 0.222 152 P C -0.261 177.022 177.300 -0.029 0.000 1.147 152 P CA 0.919 64.013 63.100 -0.011 0.000 0.790 152 P CB 0.493 32.153 31.700 -0.067 0.000 0.780 153 A N -2.409 120.394 122.820 -0.028 0.000 2.609 153 A HA 0.530 4.851 4.320 0.000 0.000 0.291 153 A C -2.275 175.297 177.584 -0.020 0.000 1.096 153 A CA -1.285 50.731 52.037 -0.036 0.000 0.684 153 A CB 0.329 19.291 19.000 -0.062 0.000 1.282 153 A HN -0.285 nan 8.150 nan 0.000 0.412 154 P HA -0.165 nan 4.420 nan 0.000 0.217 154 P C 0.792 178.089 177.300 -0.005 0.000 1.148 154 P CA 1.877 64.970 63.100 -0.012 0.000 0.834 154 P CB 0.084 31.773 31.700 -0.018 0.000 0.783 155 N N -0.993 117.700 118.700 -0.012 0.000 2.268 155 N HA 0.029 4.769 4.740 0.000 0.000 0.204 155 N C -0.237 175.280 175.510 0.011 0.000 1.124 155 N CA 0.203 53.251 53.050 -0.005 0.000 0.838 155 N CB -0.255 38.222 38.487 -0.017 0.000 0.994 155 N HN 0.178 nan 8.380 nan 0.000 0.489 156 L N 0.465 121.702 121.223 0.024 0.000 2.362 156 L HA 0.813 5.153 4.340 0.000 0.000 0.271 156 L C -0.622 176.334 176.870 0.143 0.000 1.002 156 L CA -0.996 53.887 54.840 0.072 0.000 0.818 156 L CB 2.125 44.178 42.059 -0.009 0.000 1.298 156 L HN 0.056 nan 8.230 nan 0.000 0.420 157 A N 2.003 124.961 122.820 0.231 0.000 2.459 157 A HA 0.498 4.818 4.320 0.000 0.000 0.296 157 A C -1.168 176.413 177.584 -0.005 0.000 1.039 157 A CA -0.521 51.596 52.037 0.133 0.000 0.698 157 A CB 1.681 20.706 19.000 0.041 0.000 1.261 157 A HN 0.712 nan 8.150 nan 0.000 0.405 158 E N 1.867 121.916 120.200 -0.253 0.000 2.229 158 E HA 0.468 4.818 4.350 0.000 0.000 0.283 158 E C -0.808 175.526 176.600 -0.444 0.000 1.030 158 E CA -0.431 55.524 56.400 -0.741 0.000 0.836 158 E CB 1.038 30.283 29.700 -0.758 0.000 1.068 158 E HN 0.450 nan 8.360 nan 0.000 0.401 159 V N 3.824 123.481 119.914 -0.429 0.000 2.470 159 V HA 0.233 4.353 4.120 0.000 0.000 0.276 159 V C 0.271 176.162 176.094 -0.338 0.000 1.040 159 V CA 0.149 62.259 62.300 -0.317 0.000 1.008 159 V CB 0.954 32.620 31.823 -0.263 0.000 0.990 159 V HN 0.594 nan 8.190 nan 0.000 0.477 160 S N 2.715 118.264 115.700 -0.252 0.000 2.625 160 S HA 0.705 5.175 4.470 0.000 0.000 0.271 160 S C 0.443 175.030 174.600 -0.023 0.000 1.161 160 S CA 0.308 58.420 58.200 -0.147 0.000 0.820 160 S CB 1.725 64.845 63.200 -0.134 0.000 1.137 160 S HN 1.893 nan 8.310 nan 0.000 0.470 161 G N 0.606 109.479 108.800 0.121 0.000 2.176 161 G HA2 -0.190 3.770 3.960 0.000 0.000 0.252 161 G HA3 -0.190 3.770 3.960 0.000 0.000 0.252 161 G C -0.093 174.898 174.900 0.152 0.000 1.024 161 G CA 0.183 45.452 45.100 0.282 0.000 0.755 161 G HN 1.099 nan 8.290 nan 0.000 0.507 162 V N 0.531 120.480 119.914 0.058 0.000 2.387 162 V HA 0.423 4.544 4.120 0.000 0.000 0.260 162 V C 0.825 176.924 176.094 0.009 0.000 1.054 162 V CA -0.117 62.205 62.300 0.035 0.000 0.967 162 V CB 0.410 32.255 31.823 0.036 0.000 1.036 162 V HN 0.502 nan 8.190 nan 0.000 0.481 163 C N 3.565 122.848 119.300 -0.028 0.000 2.712 163 C HA 0.829 5.290 4.460 0.000 0.000 0.308 163 C C 0.242 175.162 174.990 -0.115 0.000 1.201 163 C CA -0.583 58.369 59.018 -0.109 0.000 1.554 163 C CB 2.092 29.699 27.740 -0.222 0.000 2.117 163 C HN 0.793 nan 8.230 nan 0.000 0.480 164 T N 0.856 115.340 114.554 -0.116 0.000 2.971 164 T HA 0.340 4.690 4.350 0.000 0.000 0.304 164 T C -0.902 173.780 174.700 -0.029 0.000 1.038 164 T CA -0.283 61.797 62.100 -0.032 0.000 1.007 164 T CB 0.624 69.530 68.868 0.063 0.000 1.055 164 T HN 0.645 nan 8.240 nan 0.000 0.451 165 W N 3.237 124.614 121.300 0.129 0.000 2.231 165 W HA 0.182 4.843 4.660 0.001 0.000 0.341 165 W C -1.561 174.962 176.519 0.008 0.000 1.298 165 W CA -1.351 56.038 57.345 0.073 0.000 1.266 165 W CB 0.022 29.555 29.460 0.121 0.000 1.172 165 W HN 0.582 nan 8.180 nan 0.000 0.568 166 P HA -0.313 nan 4.420 nan 0.000 0.216 166 P C 1.467 178.767 177.300 -0.001 0.000 1.154 166 P CA 2.267 65.417 63.100 0.083 0.000 0.865 166 P CB 0.053 31.793 31.700 0.067 0.000 0.789 167 E N -1.160 118.966 120.200 -0.124 0.000 2.338 167 E HA -0.185 4.165 4.350 0.000 0.000 0.197 167 E C 0.539 176.888 176.600 -0.418 0.000 1.007 167 E CA 1.283 57.481 56.400 -0.335 0.000 0.849 167 E CB -0.854 28.529 29.700 -0.529 0.000 0.774 167 E HN 0.381 nan 8.360 nan 0.000 0.506 168 Y N 0.896 121.265 120.300 0.115 0.000 2.555 168 Y HA 0.360 4.909 4.550 -0.000 0.000 0.259 168 Y C 0.863 176.805 175.900 0.071 0.000 1.179 168 Y CA -0.678 57.478 58.100 0.094 0.000 1.230 168 Y CB 0.210 38.747 38.460 0.128 0.000 1.146 168 Y HN -0.184 nan 8.280 nan 0.000 0.526 169 R N -0.213 120.373 120.500 0.143 0.000 2.637 169 R HA 0.404 4.744 4.340 0.000 0.000 0.269 169 R C 1.212 177.553 176.300 0.069 0.000 1.089 169 R CA 0.599 56.755 56.100 0.093 0.000 1.177 169 R CB 0.132 30.465 30.300 0.056 0.000 1.091 169 R HN 0.438 nan 8.270 nan 0.000 0.540 170 G N 0.948 109.777 108.800 0.048 0.000 2.153 170 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 170 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 170 G C 0.498 175.425 174.900 0.045 0.000 0.994 170 G CA 0.392 45.513 45.100 0.035 0.000 0.698 170 G HN 0.629 nan 8.290 nan 0.000 0.521 171 R N -0.452 120.085 120.500 0.062 0.000 2.508 171 R HA 0.424 4.764 4.340 0.000 0.000 0.300 171 R C 1.753 178.084 176.300 0.052 0.000 0.970 171 R CA 0.367 56.505 56.100 0.064 0.000 1.102 171 R CB 0.631 30.985 30.300 0.090 0.000 1.246 171 R HN 1.224 nan 8.270 nan 0.000 0.539 172 G N 1.488 110.312 108.800 0.040 0.000 2.136 172 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 172 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 172 G C 0.709 175.627 174.900 0.030 0.000 0.989 172 G CA 0.096 45.212 45.100 0.027 0.000 0.682 172 G HN 0.239 nan 8.290 nan 0.000 0.522 173 L N -0.362 120.886 121.223 0.041 0.000 2.044 173 L HA 0.058 4.398 4.340 0.000 0.000 0.205 173 L C 3.274 180.162 176.870 0.030 0.000 1.075 173 L CA 1.749 56.615 54.840 0.043 0.000 0.747 173 L CB -0.859 41.234 42.059 0.056 0.000 0.903 173 L HN 0.386 nan 8.230 nan 0.000 0.435 174 A N 0.445 123.280 122.820 0.024 0.000 1.883 174 A HA -0.237 4.083 4.320 0.000 0.000 0.217 174 A C 2.559 180.148 177.584 0.010 0.000 1.186 174 A CA 2.044 54.093 52.037 0.020 0.000 0.624 174 A CB -0.793 18.214 19.000 0.012 0.000 0.822 174 A HN 0.412 nan 8.150 nan 0.000 0.444 175 A N -0.291 122.522 122.820 -0.012 0.000 1.883 175 A HA -0.197 4.123 4.320 0.000 0.000 0.217 175 A C 2.244 179.779 177.584 -0.081 0.000 1.186 175 A CA 1.729 53.742 52.037 -0.041 0.000 0.624 175 A CB -0.497 18.465 19.000 -0.064 0.000 0.822 175 A HN 0.567 nan 8.150 nan 0.000 0.444 176 R N -0.681 119.781 120.500 -0.063 0.000 2.096 176 R HA -0.026 4.314 4.340 0.000 0.000 0.235 176 R C 2.067 178.344 176.300 -0.038 0.000 1.127 176 R CA 1.411 57.476 56.100 -0.060 0.000 0.968 176 R CB -0.489 29.837 30.300 0.044 0.000 0.861 176 R HN 0.510 nan 8.270 nan 0.000 0.440 177 L N 0.236 121.455 121.223 -0.007 0.000 2.056 177 L HA -0.164 4.176 4.340 0.000 0.000 0.207 177 L C 2.296 179.158 176.870 -0.014 0.000 1.078 177 L CA 1.222 56.065 54.840 0.005 0.000 0.749 177 L CB -0.341 41.746 42.059 0.047 0.000 0.901 177 L HN 0.156 nan 8.230 nan 0.000 0.433 178 I N -0.514 120.054 120.570 -0.004 0.000 2.163 178 I HA -0.336 3.835 4.170 0.000 0.000 0.243 178 I C 2.749 178.860 176.117 -0.011 0.000 1.085 178 I CA 1.352 62.659 61.300 0.011 0.000 1.347 178 I CB -0.348 37.688 38.000 0.059 0.000 1.044 178 I HN 0.182 nan 8.210 nan 0.000 0.408 179 R N 0.569 121.030 120.500 -0.065 0.000 2.096 179 R HA -0.256 4.084 4.340 0.000 0.000 0.240 179 R C 2.335 178.579 176.300 -0.093 0.000 1.139 179 R CA 1.728 57.763 56.100 -0.110 0.000 0.952 179 R CB -0.366 29.783 30.300 -0.252 0.000 0.854 179 R HN 0.148 nan 8.270 nan 0.000 0.436 180 K N 0.632 120.951 120.400 -0.135 0.000 2.025 180 K HA -0.087 4.234 4.320 0.000 0.000 0.207 180 K C 1.877 178.320 176.600 -0.262 0.000 1.049 180 K CA 1.251 57.369 56.287 -0.282 0.000 0.933 180 K CB -0.346 31.849 32.500 -0.508 0.000 0.714 180 K HN -0.044 nan 8.250 nan 0.000 0.438 181 V N 2.218 122.062 119.914 -0.116 0.000 2.287 181 V HA -0.269 3.851 4.120 0.000 0.000 0.248 181 V C 2.241 178.344 176.094 0.014 0.000 1.053 181 V CA 2.164 64.484 62.300 0.033 0.000 1.027 181 V CB -0.693 31.148 31.823 0.031 0.000 0.646 181 V HN 0.542 nan 8.190 nan 0.000 0.447 182 I N -0.764 119.802 120.570 -0.007 0.000 2.546 182 I HA -0.027 4.143 4.170 0.000 0.000 0.255 182 I C 2.378 178.479 176.117 -0.027 0.000 1.163 182 I CA 1.528 62.820 61.300 -0.014 0.000 1.457 182 I CB -0.695 37.290 38.000 -0.025 0.000 1.092 182 I HN 0.147 nan 8.210 nan 0.000 0.434 183 A N 1.912 124.714 122.820 -0.031 0.000 1.902 183 A HA 0.122 4.442 4.320 0.000 0.000 0.217 183 A C 1.813 179.398 177.584 0.001 0.000 1.181 183 A CA 1.306 53.331 52.037 -0.020 0.000 0.623 183 A CB -1.478 17.504 19.000 -0.030 0.000 0.818 183 A HN 0.555 nan 8.150 nan 0.000 0.443 187 A N 0.733 123.557 122.820 0.008 0.000 1.940 187 A HA -0.138 4.182 4.320 0.000 0.000 0.219 187 A C 1.902 179.494 177.584 0.014 0.000 1.176 187 A CA 1.847 53.892 52.037 0.014 0.000 0.631 187 A CB -0.539 18.476 19.000 0.025 0.000 0.814 187 A HN 0.507 nan 8.150 nan 0.000 0.446 188 R N -1.443 119.066 120.500 0.016 0.000 2.310 188 R HA 0.215 4.555 4.340 0.000 0.000 0.202 188 R C 1.111 177.415 176.300 0.007 0.000 0.933 188 R CA 0.476 56.585 56.100 0.014 0.000 1.054 188 R CB -0.105 30.207 30.300 0.020 0.000 0.985 188 R HN 0.697 nan 8.270 nan 0.000 0.489 189 G N 1.886 110.687 108.800 0.002 0.000 2.176 189 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 189 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 189 G C -0.398 174.499 174.900 -0.004 0.000 1.024 189 G CA 0.060 45.158 45.100 -0.004 0.000 0.755 189 G HN 0.397 nan 8.290 nan 0.000 0.507 190 E N -0.891 119.309 120.200 -0.001 0.000 2.214 190 E HA 0.561 4.912 4.350 0.000 0.000 0.274 190 E C 0.016 176.615 176.600 -0.002 0.000 0.977 190 E CA -0.973 55.431 56.400 0.005 0.000 0.827 190 E CB 2.340 32.050 29.700 0.017 0.000 1.130 190 E HN 0.087 nan 8.360 nan 0.000 0.394 191 V N 4.176 124.095 119.914 0.008 0.000 2.383 191 V HA 0.227 4.347 4.120 0.000 0.000 0.275 191 V C -2.191 173.931 176.094 0.045 0.000 1.036 191 V CA -1.945 60.355 62.300 -0.001 0.000 0.889 191 V CB 0.762 32.587 31.823 0.004 0.000 0.985 191 V HN 0.555 nan 8.190 nan 0.000 0.459 192 P HA 0.296 nan 4.420 nan 0.000 0.271 192 P C -1.280 176.138 177.300 0.196 0.000 1.216 192 P CA 0.105 63.237 63.100 0.054 0.000 0.776 192 P CB 0.325 31.995 31.700 -0.049 0.000 0.881 193 Y N 2.399 122.751 120.300 0.087 0.000 2.644 193 Y HA 0.824 5.373 4.550 -0.002 0.000 0.338 193 Y C -1.733 174.110 175.900 -0.096 0.000 1.119 193 Y CA -1.592 56.548 58.100 0.066 0.000 1.060 193 Y CB 0.945 39.356 38.460 -0.081 0.000 1.294 193 Y HN 0.326 nan 8.280 nan 0.000 0.472 194 L N -0.909 120.068 121.223 -0.409 0.000 2.720 194 L HA 0.699 5.039 4.340 0.000 0.000 0.261 194 L C -1.983 174.517 176.870 -0.617 0.000 1.046 194 L CA -1.153 53.274 54.840 -0.688 0.000 0.886 194 L CB 1.840 43.386 42.059 -0.854 0.000 1.493 194 L HN 0.833 nan 8.230 nan 0.000 0.407 195 H N -0.749 118.129 119.070 -0.320 0.000 2.469 195 H HA 0.822 5.379 4.556 0.002 0.000 0.342 195 H C -0.775 174.404 175.328 -0.249 0.000 1.115 195 H CA -0.372 55.541 56.048 -0.225 0.000 1.204 195 H CB 2.024 31.666 29.762 -0.201 0.000 1.492 195 H HN 0.823 nan 8.280 nan 0.000 0.499 196 S N 1.811 117.494 115.700 -0.027 0.000 2.621 196 S HA 0.352 4.822 4.470 0.000 0.000 0.302 196 S C -0.926 173.654 174.600 -0.034 0.000 1.093 196 S CA -0.743 57.479 58.200 0.037 0.000 1.017 196 S CB 0.465 63.777 63.200 0.187 0.000 1.077 196 S HN 0.460 nan 8.310 nan 0.000 0.517 197 Y N 1.885 122.222 120.300 0.062 0.000 2.610 197 Y HA 0.177 4.727 4.550 -0.000 0.000 0.332 197 Y C 1.600 177.531 175.900 0.052 0.000 1.201 197 Y CA 0.633 58.762 58.100 0.047 0.000 1.465 197 Y CB 0.369 38.849 38.460 0.034 0.000 1.283 197 Y HN 0.849 nan 8.280 nan 0.000 0.563 198 A N 1.637 124.568 122.820 0.185 0.000 2.019 198 A HA -0.190 4.130 4.320 0.000 0.000 0.219 198 A C 2.228 179.880 177.584 0.112 0.000 1.164 198 A CA 1.691 53.801 52.037 0.122 0.000 0.644 198 A CB -0.953 18.106 19.000 0.098 0.000 0.805 198 A HN 0.793 nan 8.150 nan 0.000 0.449 199 S N -0.125 115.655 115.700 0.133 0.000 2.474 199 S HA -0.072 4.398 4.470 0.000 0.000 0.235 199 S C 0.904 175.542 174.600 0.063 0.000 0.997 199 S CA 0.769 59.018 58.200 0.082 0.000 0.949 199 S CB -0.468 62.766 63.200 0.056 0.000 0.766 199 S HN 0.434 nan 8.310 nan 0.000 0.517 200 N N 1.761 120.518 118.700 0.095 0.000 3.034 200 N HA 0.482 5.222 4.740 0.000 0.000 0.265 200 N C 0.991 176.512 175.510 0.019 0.000 1.166 200 N CA 0.339 53.423 53.050 0.057 0.000 1.081 200 N CB 0.463 39.010 38.487 0.101 0.000 1.378 200 N HN 0.369 nan 8.380 nan 0.000 0.520 201 A N 1.625 124.449 122.820 0.007 0.000 1.892 201 A HA -0.195 4.125 4.320 0.000 0.000 0.218 201 A C 2.306 179.866 177.584 -0.039 0.000 1.188 201 A CA 2.031 54.065 52.037 -0.007 0.000 0.631 201 A CB -0.746 18.251 19.000 -0.004 0.000 0.822 201 A HN 0.578 nan 8.150 nan 0.000 0.447 202 S N -0.502 115.166 115.700 -0.054 0.000 2.353 202 S HA -0.084 4.386 4.470 0.000 0.000 0.222 202 S C 2.214 176.713 174.600 -0.169 0.000 1.035 202 S CA 1.831 59.979 58.200 -0.087 0.000 1.025 202 S CB -0.573 62.583 63.200 -0.073 0.000 0.902 202 S HN 0.908 nan 8.310 nan 0.000 0.440 203 A N 1.354 124.050 122.820 -0.207 0.000 1.877 203 A HA -0.006 4.314 4.320 0.000 0.000 0.216 203 A C 2.157 179.385 177.584 -0.593 0.000 1.186 203 A CA 1.624 53.383 52.037 -0.463 0.000 0.620 203 A CB -0.876 17.956 19.000 -0.281 0.000 0.822 203 A HN 0.640 nan 8.150 nan 0.000 0.443 204 I N -0.844 119.606 120.570 -0.199 0.000 2.208 204 I HA -0.298 3.872 4.170 0.000 0.000 0.245 204 I C 2.766 178.849 176.117 -0.057 0.000 1.097 204 I CA 1.468 62.749 61.300 -0.033 0.000 1.363 204 I CB -0.344 37.680 38.000 0.039 0.000 1.051 204 I HN 0.297 nan 8.210 nan 0.000 0.413 205 R N 0.145 120.590 120.500 -0.091 0.000 2.096 205 R HA -0.178 4.162 4.340 0.000 0.000 0.235 205 R C 2.295 178.541 176.300 -0.090 0.000 1.127 205 R CA 1.267 57.330 56.100 -0.063 0.000 0.968 205 R CB -0.484 29.782 30.300 -0.057 0.000 0.861 205 R HN 0.265 nan 8.270 nan 0.000 0.440 206 L N 0.043 121.139 121.223 -0.211 0.000 2.017 206 L HA -0.175 4.165 4.340 0.000 0.000 0.208 206 L C 1.800 178.607 176.870 -0.105 0.000 1.073 206 L CA 1.775 56.485 54.840 -0.217 0.000 0.745 206 L CB -0.671 41.166 42.059 -0.369 0.000 0.894 206 L HN 0.038 nan 8.230 nan 0.000 0.432 207 Y N 0.720 120.994 120.300 -0.042 0.000 2.181 207 Y HA -0.188 4.361 4.550 -0.003 0.000 0.288 207 Y C 2.603 178.580 175.900 0.127 0.000 1.146 207 Y CA 1.408 59.488 58.100 -0.034 0.000 1.164 207 Y CB -1.126 37.193 38.460 -0.235 0.000 0.982 207 Y HN 0.358 nan 8.280 nan 0.000 0.515 208 E N -0.107 120.220 120.200 0.213 0.000 2.097 208 E HA -0.228 4.122 4.350 0.000 0.000 0.196 208 E C 2.249 178.917 176.600 0.114 0.000 1.000 208 E CA 1.880 58.372 56.400 0.153 0.000 0.804 208 E CB -0.305 29.446 29.700 0.085 0.000 0.740 208 E HN 0.509 nan 8.360 nan 0.000 0.454 209 S N 0.184 115.931 115.700 0.079 0.000 2.515 209 S HA -0.033 4.437 4.470 0.000 0.000 0.231 209 S C 1.625 176.257 174.600 0.054 0.000 0.987 209 S CA 0.513 58.739 58.200 0.044 0.000 0.936 209 S CB -0.016 63.189 63.200 0.009 0.000 0.766 209 S HN 0.172 nan 8.310 nan 0.000 0.528 210 L N 0.680 121.980 121.223 0.129 0.000 2.700 210 L HA 0.434 4.774 4.340 0.000 0.000 0.234 210 L C 1.604 178.539 176.870 0.108 0.000 1.156 210 L CA 0.279 55.200 54.840 0.136 0.000 0.946 210 L CB 0.138 42.347 42.059 0.250 0.000 1.216 210 L HN 0.565 nan 8.230 nan 0.000 0.493 211 G N -0.578 108.269 108.800 0.078 0.000 2.179 211 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 211 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 211 G C 0.036 174.853 174.900 -0.137 0.000 0.990 211 G CA -0.591 44.469 45.100 -0.067 0.000 0.646 211 G HN 0.125 nan 8.290 nan 0.000 0.517 212 F N 1.911 121.866 119.950 0.009 0.000 2.384 212 F HA 0.682 5.210 4.527 0.002 0.000 0.338 212 F C 1.156 176.962 175.800 0.011 0.000 1.103 212 F CA -0.336 57.663 58.000 -0.001 0.000 1.157 212 F CB 0.997 39.992 39.000 -0.009 0.000 1.167 212 F HN 0.338 nan 8.300 nan 0.000 0.529 213 R N 1.815 122.414 120.500 0.165 0.000 2.803 213 R HA 0.875 5.215 4.340 0.000 0.000 0.276 213 R C -1.159 175.196 176.300 0.091 0.000 0.978 213 R CA -1.251 54.910 56.100 0.100 0.000 0.939 213 R CB 1.411 31.736 30.300 0.041 0.000 1.179 213 R HN 0.657 nan 8.270 nan 0.000 0.472 214 A N 2.343 125.202 122.820 0.065 0.000 2.524 214 A HA 0.081 4.401 4.320 0.000 0.000 0.250 214 A C 0.693 178.287 177.584 0.016 0.000 1.078 214 A CA -0.202 51.861 52.037 0.043 0.000 0.761 214 A CB 0.216 19.238 19.000 0.038 0.000 1.012 214 A HN 0.972 nan 8.150 nan 0.000 0.500 215 R N 1.705 122.204 120.500 -0.003 0.000 2.084 215 R HA 0.163 4.503 4.340 0.000 0.000 0.209 215 R C 0.511 176.787 176.300 -0.040 0.000 1.173 215 R CA 1.139 57.213 56.100 -0.043 0.000 1.053 215 R CB 0.198 30.442 30.300 -0.093 0.000 0.948 215 R HN 0.942 nan 8.270 nan 0.000 0.460 216 R N -1.459 119.027 120.500 -0.024 0.000 2.712 216 R HA 0.524 4.864 4.340 0.000 0.000 0.272 216 R C -1.480 174.834 176.300 0.022 0.000 1.032 216 R CA -0.569 55.526 56.100 -0.007 0.000 0.874 216 R CB 0.890 31.176 30.300 -0.023 0.000 1.256 216 R HN 0.074 nan 8.270 nan 0.000 0.468 220 A N 2.581 125.467 122.820 0.110 0.000 2.276 220 A HA 0.721 5.042 4.320 0.000 0.000 0.300 220 A C 0.243 178.071 177.584 0.406 0.000 1.235 220 A CA -0.361 51.834 52.037 0.264 0.000 0.867 220 A CB 0.278 19.386 19.000 0.179 0.000 1.137 220 A HN 0.685 nan 8.150 nan 0.000 0.527 221 T N 2.985 117.749 114.554 0.350 0.000 2.797 221 T HA 0.466 4.816 4.350 0.000 0.000 0.279 221 T C -0.733 173.906 174.700 -0.102 0.000 0.991 221 T CA -0.197 61.985 62.100 0.137 0.000 0.979 221 T CB 0.973 69.879 68.868 0.063 0.000 0.943 221 T HN 0.506 nan 8.240 nan 0.000 0.444 222 L N 5.239 126.147 121.223 -0.524 0.000 2.276 222 L HA 0.570 4.910 4.340 0.000 0.000 0.286 222 L C -1.203 175.397 176.870 -0.450 0.000 1.024 222 L CA -0.396 53.875 54.840 -0.947 0.000 0.826 222 L CB 0.244 41.378 42.059 -1.543 0.000 1.211 222 L HN 0.573 nan 8.230 nan 0.000 0.422 223 L N 5.045 126.071 121.223 -0.329 0.000 2.317 223 L HA 0.784 5.124 4.340 0.000 0.000 0.281 223 L C 0.663 177.427 176.870 -0.177 0.000 1.024 223 L CA -0.477 54.248 54.840 -0.190 0.000 0.810 223 L CB 1.577 43.570 42.059 -0.109 0.000 1.240 223 L HN 0.734 nan 8.230 nan 0.000 0.427 224 G N 1.759 110.481 108.800 -0.131 0.000 2.932 224 G HA2 0.428 4.389 3.960 0.000 0.000 0.283 224 G HA3 0.428 4.389 3.960 0.000 0.000 0.283 224 G C -1.024 173.839 174.900 -0.062 0.000 1.336 224 G CA -0.717 44.327 45.100 -0.094 0.000 1.056 224 G HN 0.415 nan 8.290 nan 0.000 0.522 225 K N 0.503 120.875 120.400 -0.046 0.000 2.326 225 K HA 0.257 4.577 4.320 0.000 0.000 0.275 225 K C 0.808 177.390 176.600 -0.030 0.000 1.018 225 K CA -0.030 56.238 56.287 -0.032 0.000 0.962 225 K CB 0.785 33.270 32.500 -0.024 0.000 0.953 225 K HN 0.609 nan 8.250 nan 0.000 0.475 226 S N 1.335 117.020 115.700 -0.025 0.000 2.568 226 S HA -0.003 4.467 4.470 0.000 0.000 0.282 226 S C 0.503 175.092 174.600 -0.018 0.000 1.338 226 S CA -0.639 57.548 58.200 -0.021 0.000 1.045 226 S CB 1.263 64.452 63.200 -0.017 0.000 0.873 226 S HN 0.598 nan 8.310 nan 0.000 0.516 227 T N 0.000 114.544 114.554 -0.016 0.000 3.816 227 T HA 0.000 4.350 4.350 0.000 0.000 0.228 227 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 227 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 227 T HN 0.000 nan 8.240 nan 0.000 0.658