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 3bww_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXRQGAGLGY RRDLAEGFLQ LRNNDRIQFX EIAPENWIKX GGFARYQFDK DATA SEQUENCE VAEKIPILIH GLSLSLGGQA PLDKELLSSI KAXIKQYNTP FFSDHLSFXX DATA SEQUENCE XXXXXXXLLP XPFTDEAVKH TAARIREVQD FLEIQISVEN TSYYLHSETS DATA SEQUENCE TXNEVEFLNA IVQEANCGIH LDVNNIYVNA VNHGLLDPHV FIDNVDLKRV DATA SEQUENCE NYIHIAXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGT DATA SEQUENCE VWDLLEYTYA RLSHXPPTLL ERXXXFPPFE KLCKEVDIIH QLQQKYVKKR DATA SEQUENCE GLSWLKI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.885 174.900 -0.024 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 Q N 1.315 121.013 119.800 -0.169 0.000 2.630 3 Q HA 0.761 5.101 4.340 0.000 0.000 0.295 3 Q C -0.036 175.998 176.000 0.057 0.000 0.944 3 Q CA -0.648 55.100 55.803 -0.091 0.000 0.766 3 Q CB 2.067 30.750 28.738 -0.092 0.000 1.471 3 Q HN 0.761 nan 8.270 nan 0.000 0.416 4 G N 0.603 109.497 108.800 0.157 0.000 2.498 4 G HA2 0.090 4.050 3.960 0.000 0.000 0.251 4 G HA3 0.090 4.050 3.960 0.000 0.000 0.251 4 G C -0.543 174.608 174.900 0.419 0.000 1.170 4 G CA 0.086 45.307 45.100 0.202 0.000 0.944 4 G HN 1.552 nan 8.290 nan 0.000 0.567 5 A N -0.122 122.810 122.820 0.187 0.000 2.330 5 A HA 0.983 5.303 4.320 0.000 0.000 0.327 5 A C 0.488 177.940 177.584 -0.220 0.000 1.155 5 A CA 0.929 53.044 52.037 0.130 0.000 0.803 5 A CB 1.454 20.516 19.000 0.104 0.000 1.208 5 A HN 2.458 nan 8.150 nan 0.000 0.477 6 G N -0.290 108.189 108.800 -0.534 0.000 2.766 6 G HA2 0.653 4.613 3.960 0.000 0.000 0.288 6 G HA3 0.653 4.613 3.960 0.000 0.000 0.288 6 G C -1.901 172.757 174.900 -0.403 0.000 1.408 6 G CA -0.517 44.007 45.100 -0.961 0.000 0.852 6 G HN 1.093 nan 8.290 nan 0.000 0.487 7 L N -0.341 120.747 121.223 -0.225 0.000 2.409 7 L HA 0.800 5.140 4.340 0.000 0.000 0.262 7 L C 0.450 177.451 176.870 0.218 0.000 0.992 7 L CA -0.356 54.507 54.840 0.038 0.000 0.817 7 L CB 1.976 44.075 42.059 0.067 0.000 1.350 7 L HN 0.887 nan 8.230 nan 0.000 0.411 8 G N 1.589 110.521 108.800 0.220 0.000 2.415 8 G HA2 0.260 4.220 3.960 0.000 0.000 0.269 8 G HA3 0.260 4.220 3.960 0.000 0.000 0.269 8 G C -1.396 173.693 174.900 0.315 0.000 1.209 8 G CA -0.149 45.099 45.100 0.247 0.000 0.835 8 G HN 0.617 nan 8.290 nan 0.000 0.534 9 Y N 2.152 122.484 120.300 0.054 0.000 2.335 9 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 9 Y C 0.756 176.694 175.900 0.064 0.000 1.094 9 Y CA -0.182 57.850 58.100 -0.112 0.000 1.253 9 Y CB 0.601 38.947 38.460 -0.190 0.000 1.203 9 Y HN 0.364 nan 8.280 nan 0.000 0.508 10 R N 3.620 123.899 120.500 -0.369 0.000 2.686 10 R HA 0.405 4.745 4.340 0.000 0.000 0.283 10 R C 0.924 176.942 176.300 -0.470 0.000 0.978 10 R CA -0.332 55.639 56.100 -0.214 0.000 0.897 10 R CB 1.469 31.750 30.300 -0.033 0.000 1.192 10 R HN 0.824 nan 8.270 nan 0.000 0.457 11 R N 1.855 122.242 120.500 -0.189 0.000 2.159 11 R HA -0.140 4.200 4.340 0.000 0.000 0.237 11 R C 1.148 177.409 176.300 -0.065 0.000 1.131 11 R CA 2.336 58.388 56.100 -0.079 0.000 0.982 11 R CB -1.064 29.272 30.300 0.061 0.000 0.868 11 R HN 0.838 nan 8.270 nan 0.000 0.453 12 D N -0.469 119.900 120.400 -0.052 0.000 2.348 12 D HA -0.017 4.623 4.640 0.000 0.000 0.211 12 D C 1.265 177.560 176.300 -0.008 0.000 0.998 12 D CA 0.444 54.439 54.000 -0.007 0.000 0.873 12 D CB 0.077 40.886 40.800 0.015 0.000 0.925 12 D HN 0.495 nan 8.370 nan 0.000 0.524 13 L N 0.547 121.755 121.223 -0.027 0.000 2.628 13 L HA 0.273 4.613 4.340 0.000 0.000 0.229 13 L C 2.461 179.325 176.870 -0.011 0.000 1.137 13 L CA -0.063 54.795 54.840 0.030 0.000 0.909 13 L CB 0.138 42.356 42.059 0.266 0.000 1.137 13 L HN -0.027 nan 8.230 nan 0.000 0.470 14 A N 0.475 123.266 122.820 -0.048 0.000 1.978 14 A HA -0.214 4.106 4.320 0.000 0.000 0.220 14 A C 2.181 179.786 177.584 0.034 0.000 1.170 14 A CA 1.570 53.646 52.037 0.065 0.000 0.636 14 A CB -0.203 18.876 19.000 0.131 0.000 0.810 14 A HN 0.461 nan 8.150 nan 0.000 0.448 15 E N -0.894 119.277 120.200 -0.049 0.000 2.106 15 E HA -0.112 4.238 4.350 0.000 0.000 0.192 15 E C 2.168 178.616 176.600 -0.253 0.000 0.984 15 E CA 0.764 57.111 56.400 -0.088 0.000 0.806 15 E CB -0.308 29.358 29.700 -0.057 0.000 0.750 15 E HN 0.629 nan 8.360 nan 0.000 0.458 16 G N 0.435 108.882 108.800 -0.587 0.000 2.402 16 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 16 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 16 G C 1.234 175.478 174.900 -1.093 0.000 1.162 16 G CA 0.234 44.568 45.100 -1.276 0.000 0.777 16 G HN 0.111 nan 8.290 nan 0.000 0.539 17 F N 0.737 120.259 119.950 -0.713 0.000 2.095 17 F HA 0.042 4.569 4.527 0.000 0.000 0.298 17 F C 2.569 178.317 175.800 -0.087 0.000 1.104 17 F CA 0.894 58.795 58.000 -0.165 0.000 1.232 17 F CB -0.357 38.700 39.000 0.095 0.000 0.987 17 F HN 0.003 nan 8.300 nan 0.000 0.475 18 L N -0.691 120.582 121.223 0.084 0.000 2.362 18 L HA -0.183 4.157 4.340 0.000 0.000 0.219 18 L C 1.925 178.796 176.870 0.001 0.000 1.134 18 L CA 1.071 55.933 54.840 0.036 0.000 0.807 18 L CB -0.480 41.594 42.059 0.025 0.000 0.927 18 L HN 0.224 nan 8.230 nan 0.000 0.447 19 Q N -0.471 119.306 119.800 -0.038 0.000 2.392 19 Q HA 0.133 4.474 4.340 0.000 0.000 0.203 19 Q C 0.259 176.258 176.000 -0.000 0.000 0.917 19 Q CA -0.122 55.666 55.803 -0.026 0.000 0.939 19 Q CB 0.386 29.096 28.738 -0.048 0.000 1.063 19 Q HN 0.446 nan 8.270 nan 0.000 0.516 20 L N 1.839 123.073 121.223 0.018 0.000 2.477 20 L HA 0.041 4.381 4.340 0.000 0.000 0.272 20 L C 1.302 178.190 176.870 0.031 0.000 1.157 20 L CA -0.230 54.638 54.840 0.047 0.000 0.889 20 L CB 0.384 42.498 42.059 0.093 0.000 1.158 20 L HN 0.033 nan 8.230 nan 0.000 0.473 21 R N 2.378 122.891 120.500 0.022 0.000 2.275 21 R HA 0.046 4.386 4.340 0.000 0.000 0.199 21 R C -0.058 176.248 176.300 0.010 0.000 0.989 21 R CA 0.253 56.361 56.100 0.013 0.000 1.016 21 R CB -0.645 29.661 30.300 0.010 0.000 0.918 21 R HN 0.886 nan 8.270 nan 0.000 0.473 22 N N -1.416 117.292 118.700 0.013 0.000 3.378 22 N HA -0.037 4.703 4.740 0.000 0.000 0.294 22 N C -0.800 174.717 175.510 0.012 0.000 1.544 22 N CA -0.791 52.263 53.050 0.007 0.000 0.872 22 N CB -0.088 38.398 38.487 -0.002 0.000 1.670 22 N HN -0.184 nan 8.380 nan 0.000 0.551 23 N N -0.913 117.788 118.700 0.001 0.000 2.453 23 N HA 0.157 4.898 4.740 0.000 0.000 0.270 23 N C -0.945 174.543 175.510 -0.036 0.000 1.195 23 N CA -0.187 52.862 53.050 -0.003 0.000 0.902 23 N CB 0.014 38.506 38.487 0.010 0.000 1.186 23 N HN 0.458 nan 8.380 nan 0.000 0.510 24 D N 0.564 120.941 120.400 -0.038 0.000 2.194 24 D HA -0.033 4.607 4.640 0.000 0.000 0.204 24 D C 1.606 177.853 176.300 -0.089 0.000 0.964 24 D CA 0.665 54.630 54.000 -0.058 0.000 0.846 24 D CB 0.633 41.414 40.800 -0.031 0.000 0.962 24 D HN 0.425 nan 8.370 nan 0.000 0.490 25 R N -0.272 120.183 120.500 -0.075 0.000 2.119 25 R HA 0.127 4.467 4.340 0.000 0.000 0.202 25 R C 0.061 176.282 176.300 -0.131 0.000 1.114 25 R CA 0.030 56.074 56.100 -0.094 0.000 1.089 25 R CB 0.553 30.818 30.300 -0.058 0.000 1.000 25 R HN -0.062 nan 8.270 nan 0.000 0.487 26 I N 3.127 123.640 120.570 -0.096 0.000 2.256 26 I HA 0.096 4.266 4.170 0.000 0.000 0.294 26 I C 0.782 176.854 176.117 -0.074 0.000 1.127 26 I CA 0.466 61.707 61.300 -0.099 0.000 1.247 26 I CB 0.921 38.907 38.000 -0.022 0.000 1.460 26 I HN 0.335 nan 8.210 nan 0.000 0.511 27 Q N 4.635 124.357 119.800 -0.131 0.000 2.331 27 Q HA 0.059 4.399 4.340 0.000 0.000 0.203 27 Q C -0.178 175.906 176.000 0.139 0.000 0.944 27 Q CA 1.046 56.834 55.803 -0.024 0.000 0.892 27 Q CB 0.327 29.040 28.738 -0.042 0.000 0.983 27 Q HN 0.697 nan 8.270 nan 0.000 0.482 31 I N 2.259 122.963 120.570 0.223 0.000 2.802 31 I HA 0.690 4.860 4.170 0.000 0.000 0.298 31 I C -1.386 174.820 176.117 0.149 0.000 1.176 31 I CA -0.357 61.023 61.300 0.133 0.000 1.025 31 I CB 1.918 39.867 38.000 -0.085 0.000 1.243 31 I HN 0.605 nan 8.210 nan 0.000 0.424 32 A N 7.514 130.420 122.820 0.143 0.000 2.309 32 A HA 0.708 5.028 4.320 0.000 0.000 0.298 32 A C -2.171 175.489 177.584 0.126 0.000 1.165 32 A CA -1.348 50.779 52.037 0.149 0.000 0.821 32 A CB 0.227 19.315 19.000 0.148 0.000 1.102 32 A HN 0.633 nan 8.150 nan 0.000 0.500 33 P HA -0.112 nan 4.420 nan 0.000 0.220 33 P C 0.748 178.166 177.300 0.197 0.000 1.148 33 P CA 1.199 64.389 63.100 0.151 0.000 0.803 33 P CB 0.301 32.066 31.700 0.109 0.000 0.782 34 E N -0.862 119.426 120.200 0.147 0.000 2.150 34 E HA -0.123 4.227 4.350 0.000 0.000 0.193 34 E C 1.770 178.439 176.600 0.115 0.000 0.985 34 E CA 0.965 57.436 56.400 0.119 0.000 0.814 34 E CB -0.612 29.144 29.700 0.094 0.000 0.752 34 E HN 0.269 nan 8.360 nan 0.000 0.466 35 N N -0.935 117.838 118.700 0.122 0.000 2.336 35 N HA -0.087 4.653 4.740 0.000 0.000 0.177 35 N C 1.418 176.985 175.510 0.094 0.000 1.018 35 N CA 0.541 53.648 53.050 0.095 0.000 0.878 35 N CB -0.338 38.202 38.487 0.088 0.000 0.997 35 N HN 0.241 nan 8.380 nan 0.000 0.433 36 W N 2.367 123.603 121.300 -0.107 0.000 2.355 36 W HA 0.030 4.690 4.660 -0.000 0.000 0.309 36 W C 1.916 178.399 176.519 -0.061 0.000 1.206 36 W CA 1.014 58.261 57.345 -0.164 0.000 1.284 36 W CB -0.380 28.959 29.460 -0.201 0.000 1.145 36 W HN -0.112 nan 8.180 nan 0.000 0.502 37 I N 1.119 121.833 120.570 0.240 0.000 2.264 37 I HA -0.298 3.872 4.170 0.000 0.000 0.248 37 I C 1.749 177.826 176.117 -0.067 0.000 1.111 37 I CA 1.619 62.963 61.300 0.073 0.000 1.382 37 I CB -0.758 37.347 38.000 0.175 0.000 1.060 37 I HN -0.031 nan 8.210 nan 0.000 0.418 41 G N -0.374 108.454 108.800 0.046 0.000 2.476 41 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 41 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 41 G C 1.536 176.516 174.900 0.133 0.000 1.164 41 G CA 1.861 46.999 45.100 0.064 0.000 0.768 41 G HN 0.525 nan 8.290 nan 0.000 0.560 42 F N 2.114 122.097 119.950 0.054 0.000 2.234 42 F HA 0.270 4.797 4.527 0.000 0.000 0.296 42 F C 2.798 178.696 175.800 0.164 0.000 1.089 42 F CA 0.992 59.058 58.000 0.110 0.000 1.343 42 F CB -0.170 38.872 39.000 0.070 0.000 1.040 42 F HN 0.224 nan 8.300 nan 0.000 0.498 43 A N 0.401 123.320 122.820 0.165 0.000 1.908 43 A HA -0.237 4.083 4.320 0.000 0.000 0.218 43 A C 2.182 179.802 177.584 0.060 0.000 1.181 43 A CA 1.941 54.044 52.037 0.109 0.000 0.627 43 A CB -0.737 18.337 19.000 0.124 0.000 0.818 43 A HN 0.392 nan 8.150 nan 0.000 0.445 44 R N -1.594 118.923 120.500 0.028 0.000 2.075 44 R HA -0.144 4.197 4.340 0.000 0.000 0.232 44 R C 1.929 178.281 176.300 0.087 0.000 1.126 44 R CA 1.856 57.973 56.100 0.029 0.000 0.963 44 R CB -1.018 29.240 30.300 -0.070 0.000 0.858 44 R HN 0.547 nan 8.270 nan 0.000 0.435 45 Y N 1.383 121.621 120.300 -0.103 0.000 2.114 45 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 45 Y C 1.987 177.774 175.900 -0.188 0.000 1.165 45 Y CA 2.412 60.419 58.100 -0.155 0.000 1.148 45 Y CB -0.320 37.981 38.460 -0.264 0.000 0.972 45 Y HN 0.256 nan 8.280 nan 0.000 0.504 46 Q N -1.338 118.285 119.800 -0.294 0.000 2.050 46 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 46 Q C 2.203 178.110 176.000 -0.154 0.000 0.980 46 Q CA 1.868 57.517 55.803 -0.257 0.000 0.840 46 Q CB -0.617 28.062 28.738 -0.098 0.000 0.898 46 Q HN 0.547 nan 8.270 nan 0.000 0.424 47 F N 2.342 122.160 119.950 -0.220 0.000 2.046 47 F HA -0.267 4.261 4.527 0.001 0.000 0.297 47 F C 1.690 177.320 175.800 -0.282 0.000 1.123 47 F CA 1.869 59.623 58.000 -0.410 0.000 1.199 47 F CB -0.268 38.508 39.000 -0.373 0.000 0.972 47 F HN 0.028 nan 8.300 nan 0.000 0.474 48 D N 0.203 120.534 120.400 -0.114 0.000 2.149 48 D HA -0.224 4.416 4.640 0.000 0.000 0.198 48 D C 2.195 178.344 176.300 -0.252 0.000 0.990 48 D CA 1.487 55.430 54.000 -0.095 0.000 0.839 48 D CB -0.398 40.444 40.800 0.070 0.000 0.948 48 D HN 0.328 nan 8.370 nan 0.000 0.460 49 K N 0.375 120.554 120.400 -0.369 0.000 2.097 49 K HA -0.072 4.248 4.320 0.000 0.000 0.205 49 K C 1.933 178.379 176.600 -0.257 0.000 1.050 49 K CA 0.611 56.685 56.287 -0.355 0.000 0.938 49 K CB 0.102 32.294 32.500 -0.512 0.000 0.718 49 K HN -0.078 nan 8.250 nan 0.000 0.442 50 V N 1.018 120.754 119.914 -0.296 0.000 2.427 50 V HA -0.167 3.953 4.120 0.000 0.000 0.248 50 V C 2.224 178.141 176.094 -0.294 0.000 1.051 50 V CA 1.819 63.977 62.300 -0.237 0.000 1.048 50 V CB -0.522 31.163 31.823 -0.229 0.000 0.666 50 V HN 0.456 nan 8.190 nan 0.000 0.456 51 A N -0.499 122.035 122.820 -0.476 0.000 2.178 51 A HA -0.201 4.119 4.320 0.000 0.000 0.218 51 A C 2.080 179.573 177.584 -0.150 0.000 1.157 51 A CA 1.425 53.237 52.037 -0.376 0.000 0.689 51 A CB -0.460 18.266 19.000 -0.456 0.000 0.787 51 A HN 0.647 nan 8.150 nan 0.000 0.465 52 E N -0.457 119.664 120.200 -0.131 0.000 2.208 52 E HA -0.107 4.243 4.350 0.000 0.000 0.193 52 E C 1.570 178.138 176.600 -0.055 0.000 0.988 52 E CA 0.984 57.340 56.400 -0.073 0.000 0.828 52 E CB 0.047 29.702 29.700 -0.074 0.000 0.763 52 E HN 0.570 nan 8.360 nan 0.000 0.478 53 K N -0.469 119.895 120.400 -0.060 0.000 2.424 53 K HA 0.175 4.495 4.320 0.000 0.000 0.198 53 K C 0.212 176.803 176.600 -0.014 0.000 1.190 53 K CA 0.153 56.423 56.287 -0.027 0.000 0.935 53 K CB 1.398 33.891 32.500 -0.012 0.000 1.087 53 K HN -0.017 nan 8.250 nan 0.000 0.524 54 I N 4.643 125.196 120.570 -0.028 0.000 2.390 54 I HA 0.265 4.436 4.170 0.000 0.000 0.283 54 I C -2.593 173.505 176.117 -0.032 0.000 1.016 54 I CA -2.973 58.331 61.300 0.007 0.000 1.151 54 I CB 0.936 38.980 38.000 0.073 0.000 1.293 54 I HN -0.162 nan 8.210 nan 0.000 0.458 55 P HA 0.293 nan 4.420 nan 0.000 0.272 55 P C -0.418 176.908 177.300 0.043 0.000 1.223 55 P CA -0.095 63.013 63.100 0.013 0.000 0.784 55 P CB 1.110 32.824 31.700 0.023 0.000 0.923 56 I N -0.885 119.686 120.570 0.003 0.000 2.648 56 I HA 0.605 4.775 4.170 0.000 0.000 0.304 56 I C -0.922 175.200 176.117 0.008 0.000 1.009 56 I CA -1.304 60.010 61.300 0.023 0.000 1.114 56 I CB 1.700 39.670 38.000 -0.051 0.000 1.293 56 I HN 0.085 nan 8.210 nan 0.000 0.449 57 L N 5.239 126.479 121.223 0.029 0.000 2.362 57 L HA 0.579 4.919 4.340 0.000 0.000 0.271 57 L C -0.742 176.216 176.870 0.146 0.000 1.002 57 L CA -0.754 54.055 54.840 -0.052 0.000 0.818 57 L CB 2.277 44.071 42.059 -0.441 0.000 1.298 57 L HN 0.572 nan 8.230 nan 0.000 0.420 58 I N 1.892 122.627 120.570 0.275 0.000 2.321 58 I HA 0.246 4.416 4.170 0.000 0.000 0.291 58 I C -0.728 175.597 176.117 0.347 0.000 0.998 58 I CA -0.403 61.072 61.300 0.292 0.000 1.227 58 I CB 1.052 39.229 38.000 0.295 0.000 1.368 58 I HN 0.490 nan 8.210 nan 0.000 0.466 59 H N 5.095 124.293 119.070 0.213 0.000 2.800 59 H HA 0.621 5.178 4.556 0.000 0.000 0.322 59 H C -0.336 175.081 175.328 0.148 0.000 0.979 59 H CA -0.504 55.629 56.048 0.141 0.000 1.277 59 H CB 1.291 31.289 29.762 0.392 0.000 1.484 59 H HN 0.659 nan 8.280 nan 0.000 0.512 60 G N 3.455 112.078 108.800 -0.295 0.000 2.437 60 G HA2 0.363 4.323 3.960 0.000 0.000 0.319 60 G HA3 0.363 4.323 3.960 0.000 0.000 0.319 60 G C 0.379 175.235 174.900 -0.073 0.000 1.158 60 G CA -0.789 44.303 45.100 -0.014 0.000 0.899 60 G HN 0.683 nan 8.290 nan 0.000 0.502 61 L N 0.689 121.960 121.223 0.080 0.000 2.357 61 L HA 0.127 4.467 4.340 0.000 0.000 0.211 61 L C 2.308 179.243 176.870 0.109 0.000 1.075 61 L CA 1.092 55.993 54.840 0.102 0.000 0.830 61 L CB 0.262 42.355 42.059 0.056 0.000 0.996 61 L HN 0.629 nan 8.230 nan 0.000 0.467 62 S N -1.525 114.243 115.700 0.114 0.000 2.666 62 S HA 0.088 4.558 4.470 0.000 0.000 0.239 62 S C 1.369 176.023 174.600 0.090 0.000 1.031 62 S CA -0.309 57.941 58.200 0.084 0.000 1.015 62 S CB 0.156 63.392 63.200 0.061 0.000 0.981 62 S HN 0.127 nan 8.310 nan 0.000 0.547 63 L N 2.450 123.748 121.223 0.124 0.000 2.353 63 L HA 0.305 4.645 4.340 0.000 0.000 0.220 63 L C 1.277 178.193 176.870 0.077 0.000 1.133 63 L CA 1.282 56.178 54.840 0.094 0.000 0.798 63 L CB -1.500 40.647 42.059 0.146 0.000 0.922 63 L HN 0.712 nan 8.230 nan 0.000 0.445 64 S N -1.320 114.438 115.700 0.096 0.000 3.527 64 S HA -0.223 4.247 4.470 0.000 0.000 0.409 64 S C 1.046 175.696 174.600 0.084 0.000 0.900 64 S CA 0.852 59.106 58.200 0.090 0.000 1.320 64 S CB -2.090 61.153 63.200 0.072 0.000 0.915 64 S HN 0.407 nan 8.310 nan 0.000 0.575 65 L N -0.071 121.205 121.223 0.088 0.000 2.275 65 L HA 0.098 4.438 4.340 0.000 0.000 0.215 65 L C 2.307 179.209 176.870 0.053 0.000 1.119 65 L CA 1.374 56.246 54.840 0.053 0.000 0.790 65 L CB 0.048 42.134 42.059 0.045 0.000 0.919 65 L HN 0.743 nan 8.230 nan 0.000 0.443 66 G N -0.758 108.113 108.800 0.119 0.000 3.393 66 G HA2 0.297 4.257 3.960 0.000 0.000 0.255 66 G HA3 0.297 4.257 3.960 0.000 0.000 0.255 66 G C 0.583 175.638 174.900 0.259 0.000 1.097 66 G CA 0.223 45.446 45.100 0.205 0.000 0.780 66 G HN 0.312 nan 8.290 nan 0.000 0.540 67 G N -0.789 108.128 108.800 0.195 0.000 2.580 67 G HA2 0.405 4.365 3.960 0.000 0.000 0.278 67 G HA3 0.405 4.365 3.960 0.000 0.000 0.278 67 G C 0.602 175.654 174.900 0.252 0.000 1.212 67 G CA -0.245 44.954 45.100 0.166 0.000 0.939 67 G HN 0.101 nan 8.290 nan 0.000 0.513 68 Q N -0.716 119.170 119.800 0.144 0.000 2.392 68 Q HA 0.198 4.538 4.340 0.000 0.000 0.219 68 Q C 1.419 177.483 176.000 0.106 0.000 0.895 68 Q CA 0.201 56.083 55.803 0.131 0.000 0.929 68 Q CB 0.381 29.130 28.738 0.019 0.000 1.077 68 Q HN 0.567 nan 8.270 nan 0.000 0.532 69 A N 3.373 126.238 122.820 0.076 0.000 2.445 69 A HA 0.348 4.668 4.320 0.000 0.000 0.242 69 A C -2.061 175.552 177.584 0.048 0.000 1.075 69 A CA -0.832 51.236 52.037 0.051 0.000 0.777 69 A CB -0.405 18.618 19.000 0.038 0.000 1.013 69 A HN -0.038 nan 8.150 nan 0.000 0.493 70 P HA 0.294 nan 4.420 nan 0.000 0.272 70 P C -0.531 176.769 177.300 0.000 0.000 1.223 70 P CA -0.343 62.768 63.100 0.019 0.000 0.784 70 P CB 0.302 32.011 31.700 0.015 0.000 0.923 71 L N 1.669 122.880 121.223 -0.020 0.000 2.490 71 L HA 0.030 4.370 4.340 0.000 0.000 0.274 71 L C 1.004 177.833 176.870 -0.067 0.000 1.201 71 L CA 0.169 54.980 54.840 -0.050 0.000 0.869 71 L CB -0.148 41.863 42.059 -0.081 0.000 1.123 71 L HN 0.374 nan 8.230 nan 0.000 0.484 72 D N 2.643 122.997 120.400 -0.075 0.000 2.344 72 D HA 0.106 4.746 4.640 0.000 0.000 0.253 72 D C 0.890 177.104 176.300 -0.142 0.000 1.255 72 D CA 0.234 54.189 54.000 -0.076 0.000 0.894 72 D CB 1.340 42.109 40.800 -0.052 0.000 1.067 72 D HN 0.544 nan 8.370 nan 0.000 0.492 73 K N 2.227 122.555 120.400 -0.120 0.000 2.217 73 K HA -0.102 4.218 4.320 0.000 0.000 0.202 73 K C 1.942 178.477 176.600 -0.109 0.000 1.051 73 K CA 1.244 57.435 56.287 -0.161 0.000 0.952 73 K CB -0.524 31.957 32.500 -0.030 0.000 0.736 73 K HN 0.442 nan 8.250 nan 0.000 0.453 74 E N 0.168 120.338 120.200 -0.049 0.000 2.047 74 E HA -0.091 4.259 4.350 0.000 0.000 0.191 74 E C 2.092 178.677 176.600 -0.026 0.000 0.987 74 E CA 1.043 57.437 56.400 -0.010 0.000 0.799 74 E CB -0.591 29.114 29.700 0.008 0.000 0.752 74 E HN 0.524 nan 8.360 nan 0.000 0.449 75 L N 0.539 121.729 121.223 -0.055 0.000 1.989 75 L HA -0.059 4.281 4.340 0.000 0.000 0.211 75 L C 2.355 179.130 176.870 -0.159 0.000 1.071 75 L CA 1.703 56.502 54.840 -0.067 0.000 0.749 75 L CB -0.761 41.263 42.059 -0.059 0.000 0.890 75 L HN 0.213 nan 8.230 nan 0.000 0.431 76 L N -1.130 119.917 121.223 -0.294 0.000 2.081 76 L HA -0.262 4.078 4.340 0.000 0.000 0.212 76 L C 2.482 179.162 176.870 -0.317 0.000 1.080 76 L CA 1.515 56.048 54.840 -0.511 0.000 0.754 76 L CB -0.594 40.864 42.059 -1.001 0.000 0.893 76 L HN 0.268 nan 8.230 nan 0.000 0.433 77 S N -0.936 114.691 115.700 -0.122 0.000 2.383 77 S HA -0.143 4.328 4.470 0.000 0.000 0.227 77 S C 2.128 176.774 174.600 0.077 0.000 1.026 77 S CA 1.438 59.715 58.200 0.128 0.000 0.981 77 S CB -0.047 63.249 63.200 0.159 0.000 0.818 77 S HN 0.416 nan 8.310 nan 0.000 0.472 78 S N 1.559 117.284 115.700 0.042 0.000 2.406 78 S HA 0.081 4.552 4.470 0.000 0.000 0.228 78 S C 1.750 176.324 174.600 -0.043 0.000 1.020 78 S CA 0.725 58.977 58.200 0.087 0.000 0.965 78 S CB -0.331 62.974 63.200 0.175 0.000 0.798 78 S HN 0.421 nan 8.310 nan 0.000 0.488 79 I N 1.508 122.000 120.570 -0.131 0.000 2.226 79 I HA -0.177 3.993 4.170 0.000 0.000 0.245 79 I C 2.553 178.575 176.117 -0.158 0.000 1.100 79 I CA 1.180 62.335 61.300 -0.242 0.000 1.374 79 I CB -0.215 37.457 38.000 -0.545 0.000 1.057 79 I HN 0.193 nan 8.210 nan 0.000 0.413 80 K N 1.266 121.629 120.400 -0.061 0.000 2.097 80 K HA -0.056 4.264 4.320 0.000 0.000 0.205 80 K C 1.233 177.829 176.600 -0.006 0.000 1.050 80 K CA 0.804 57.099 56.287 0.014 0.000 0.938 80 K CB -0.016 32.576 32.500 0.153 0.000 0.718 80 K HN 0.297 nan 8.250 nan 0.000 0.442 84 K N 1.214 121.601 120.400 -0.022 0.000 2.025 84 K HA -0.126 4.195 4.320 0.000 0.000 0.207 84 K C 1.780 178.333 176.600 -0.078 0.000 1.049 84 K CA 2.175 58.440 56.287 -0.037 0.000 0.933 84 K CB -0.961 31.518 32.500 -0.034 0.000 0.714 84 K HN 0.534 nan 8.250 nan 0.000 0.438 85 Q N -1.606 118.106 119.800 -0.147 0.000 2.084 85 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 85 Q C 1.234 176.960 176.000 -0.457 0.000 0.978 85 Q CA 1.993 57.597 55.803 -0.332 0.000 0.844 85 Q CB -0.099 28.353 28.738 -0.477 0.000 0.898 85 Q HN 0.762 nan 8.270 nan 0.000 0.426 86 Y N -0.213 120.079 120.300 -0.014 0.000 2.507 86 Y HA 0.227 4.777 4.550 0.000 0.000 0.254 86 Y C 0.080 175.967 175.900 -0.022 0.000 1.171 86 Y CA -0.007 58.083 58.100 -0.016 0.000 1.238 86 Y CB 0.273 38.721 38.460 -0.019 0.000 1.148 86 Y HN 0.209 nan 8.280 nan 0.000 0.525 87 N N 0.979 119.715 118.700 0.060 0.000 2.738 87 N HA -0.222 4.518 4.740 0.000 0.000 0.249 87 N C -0.674 174.865 175.510 0.048 0.000 1.047 87 N CA 1.212 54.282 53.050 0.033 0.000 0.707 87 N CB -1.106 37.389 38.487 0.014 0.000 0.937 87 N HN 0.238 nan 8.380 nan 0.000 0.545 88 T N 0.605 115.200 114.554 0.069 0.000 3.009 88 T HA 0.436 4.786 4.350 0.000 0.000 0.346 88 T C -2.887 171.865 174.700 0.086 0.000 1.092 88 T CA -1.477 60.664 62.100 0.068 0.000 1.080 88 T CB 0.968 69.887 68.868 0.085 0.000 1.037 88 T HN 0.090 nan 8.240 nan 0.000 0.487 89 P HA 0.347 nan 4.420 nan 0.000 0.219 89 P C -1.024 176.363 177.300 0.145 0.000 1.832 89 P CA -0.321 62.827 63.100 0.080 0.000 1.014 89 P CB -0.813 30.912 31.700 0.043 0.000 1.939 90 F N 2.652 122.602 119.950 0.000 0.000 2.619 90 F HA 0.686 5.214 4.527 0.000 0.000 0.308 90 F C -2.191 173.679 175.800 0.117 0.000 1.097 90 F CA -1.325 56.670 58.000 -0.008 0.000 0.953 90 F CB 1.883 40.804 39.000 -0.132 0.000 1.287 90 F HN -0.048 nan 8.300 nan 0.000 0.446 91 F N 4.093 123.552 119.950 -0.819 0.000 2.615 91 F HA 0.634 5.161 4.527 -0.000 0.000 0.312 91 F C -1.541 173.817 175.800 -0.736 0.000 1.119 91 F CA -0.290 57.396 58.000 -0.524 0.000 0.979 91 F CB 1.764 40.631 39.000 -0.222 0.000 1.266 91 F HN 0.597 nan 8.300 nan 0.000 0.444 92 S N 4.739 119.689 115.700 -1.251 0.000 2.570 92 S HA 0.817 5.287 4.470 0.000 0.000 0.286 92 S C -1.646 172.401 174.600 -0.923 0.000 1.099 92 S CA -0.546 57.197 58.200 -0.763 0.000 0.913 92 S CB 2.597 65.807 63.200 0.017 0.000 1.085 92 S HN 0.762 nan 8.310 nan 0.000 0.480 93 D N -0.534 119.527 120.400 -0.566 0.000 3.009 93 D HA 0.462 5.102 4.640 0.000 0.000 0.318 93 D C -1.391 174.672 176.300 -0.394 0.000 1.273 93 D CA -0.288 53.428 54.000 -0.472 0.000 1.001 93 D CB 1.591 42.309 40.800 -0.137 0.000 1.411 93 D HN 0.788 nan 8.370 nan 0.000 0.577 94 H N -0.728 118.333 119.070 -0.015 0.000 2.797 94 H HA 0.439 4.995 4.556 0.000 0.000 0.362 94 H C 0.871 176.230 175.328 0.052 0.000 1.183 94 H CA -0.674 55.393 56.048 0.032 0.000 1.197 94 H CB 1.652 31.440 29.762 0.042 0.000 1.835 94 H HN 0.034 nan 8.280 nan 0.000 0.567 95 L N -0.415 120.937 121.223 0.216 0.000 2.072 95 L HA 0.068 4.408 4.340 0.000 0.000 0.205 95 L C 0.184 177.151 176.870 0.163 0.000 1.079 95 L CA 1.113 56.058 54.840 0.175 0.000 0.752 95 L CB -0.032 42.150 42.059 0.205 0.000 0.906 95 L HN 0.365 nan 8.230 nan 0.000 0.436 96 S N -2.533 113.261 115.700 0.157 0.000 2.599 96 S HA 0.744 5.214 4.470 0.000 0.000 0.294 96 S C -0.206 174.432 174.600 0.064 0.000 1.094 96 S CA 0.017 58.282 58.200 0.108 0.000 0.931 96 S CB 1.780 65.039 63.200 0.098 0.000 1.093 96 S HN 0.258 nan 8.310 nan 0.000 0.488 108 L N 1.247 122.468 121.223 -0.002 0.000 2.640 108 L HA 0.491 4.832 4.340 0.000 0.000 0.300 108 L C -0.288 176.565 176.870 -0.028 0.000 1.259 108 L CA 0.038 54.867 54.840 -0.018 0.000 0.879 108 L CB -1.962 nan 42.059 nan 0.000 1.125 108 L HN 0.935 nan 8.230 nan 0.000 0.507 112 F N 1.718 121.251 119.950 -0.696 0.000 2.499 112 F HA 0.418 4.945 4.527 0.001 0.000 0.353 112 F C 1.362 177.007 175.800 -0.259 0.000 1.196 112 F CA -0.545 56.961 58.000 -0.824 0.000 1.244 112 F CB 0.198 38.747 39.000 -0.752 0.000 1.577 112 F HN 0.279 nan 8.300 nan 0.000 0.614 113 T N -3.353 111.233 114.554 0.054 0.000 2.942 113 T HA 0.288 4.638 4.350 0.000 0.000 0.289 113 T C 0.747 175.552 174.700 0.175 0.000 1.044 113 T CA -0.684 61.468 62.100 0.085 0.000 1.023 113 T CB 2.097 70.976 68.868 0.018 0.000 1.123 113 T HN 0.192 nan 8.240 nan 0.000 0.512 114 D N -0.203 120.267 120.400 0.116 0.000 2.178 114 D HA -0.155 4.485 4.640 0.000 0.000 0.201 114 D C 1.761 178.121 176.300 0.101 0.000 0.980 114 D CA 1.310 55.372 54.000 0.103 0.000 0.842 114 D CB 0.036 40.874 40.800 0.062 0.000 0.948 114 D HN 0.759 nan 8.370 nan 0.000 0.472 115 E N -0.598 119.653 120.200 0.086 0.000 2.153 115 E HA -0.190 4.160 4.350 0.000 0.000 0.194 115 E C 1.803 178.478 176.600 0.126 0.000 0.988 115 E CA 1.010 57.457 56.400 0.078 0.000 0.811 115 E CB -0.073 29.649 29.700 0.037 0.000 0.746 115 E HN 0.356 nan 8.360 nan 0.000 0.466 116 A N 0.344 123.270 122.820 0.176 0.000 1.935 116 A HA -0.027 4.293 4.320 0.000 0.000 0.214 116 A C 2.361 180.113 177.584 0.280 0.000 1.178 116 A CA 0.724 52.921 52.037 0.266 0.000 0.640 116 A CB -0.399 18.806 19.000 0.341 0.000 0.825 116 A HN 0.177 nan 8.150 nan 0.000 0.447 117 V N 0.894 120.949 119.914 0.235 0.000 2.252 117 V HA -0.292 3.828 4.120 0.000 0.000 0.249 117 V C 2.563 178.662 176.094 0.008 0.000 1.056 117 V CA 2.322 64.624 62.300 0.004 0.000 1.022 117 V CB -0.588 31.232 31.823 -0.006 0.000 0.641 117 V HN 0.454 nan 8.190 nan 0.000 0.445 118 K N -0.690 119.745 120.400 0.059 0.000 2.025 118 K HA -0.193 4.127 4.320 0.000 0.000 0.207 118 K C 2.129 178.764 176.600 0.059 0.000 1.049 118 K CA 1.859 58.173 56.287 0.045 0.000 0.933 118 K CB -0.684 31.848 32.500 0.053 0.000 0.714 118 K HN 0.611 nan 8.250 nan 0.000 0.438 119 H N 1.118 120.200 119.070 0.020 0.000 2.289 119 H HA -0.115 4.442 4.556 0.001 0.000 0.296 119 H C 1.758 177.095 175.328 0.015 0.000 1.091 119 H CA 2.740 58.802 56.048 0.023 0.000 1.274 119 H CB -0.166 29.620 29.762 0.040 0.000 1.364 119 H HN 0.104 nan 8.280 nan 0.000 0.490 120 T N 0.158 114.723 114.554 0.019 0.000 2.821 120 T HA -0.056 4.294 4.350 0.000 0.000 0.267 120 T C 2.222 176.864 174.700 -0.097 0.000 1.046 120 T CA 1.097 63.165 62.100 -0.052 0.000 1.139 120 T CB -0.639 68.228 68.868 -0.003 0.000 0.871 120 T HN 0.544 nan 8.240 nan 0.000 0.454 121 A N 1.619 124.387 122.820 -0.086 0.000 1.902 121 A HA 0.133 4.453 4.320 0.000 0.000 0.217 121 A C 2.642 180.182 177.584 -0.073 0.000 1.181 121 A CA 1.814 53.802 52.037 -0.081 0.000 0.623 121 A CB -1.119 17.839 19.000 -0.071 0.000 0.818 121 A HN 0.500 nan 8.150 nan 0.000 0.443 122 A N -0.480 122.291 122.820 -0.082 0.000 1.972 122 A HA -0.148 4.172 4.320 0.000 0.000 0.219 122 A C 2.233 179.758 177.584 -0.099 0.000 1.169 122 A CA 1.586 53.574 52.037 -0.081 0.000 0.635 122 A CB -0.377 18.575 19.000 -0.080 0.000 0.810 122 A HN 0.572 nan 8.150 nan 0.000 0.446 123 R N -0.806 119.608 120.500 -0.144 0.000 2.100 123 R HA 0.179 4.520 4.340 0.000 0.000 0.220 123 R C 1.883 178.143 176.300 -0.067 0.000 1.091 123 R CA 1.062 57.087 56.100 -0.124 0.000 0.986 123 R CB -0.314 29.884 30.300 -0.170 0.000 0.888 123 R HN 0.533 nan 8.270 nan 0.000 0.444 124 I N 0.693 121.228 120.570 -0.058 0.000 2.286 124 I HA -0.272 3.898 4.170 0.000 0.000 0.248 124 I C 2.245 178.350 176.117 -0.020 0.000 1.115 124 I CA 1.354 62.636 61.300 -0.030 0.000 1.392 124 I CB -0.200 37.779 38.000 -0.036 0.000 1.065 124 I HN 0.122 nan 8.210 nan 0.000 0.418 125 R N 0.582 121.065 120.500 -0.028 0.000 2.120 125 R HA -0.155 4.185 4.340 0.000 0.000 0.234 125 R C 2.054 178.353 176.300 -0.002 0.000 1.123 125 R CA 1.187 57.278 56.100 -0.015 0.000 0.975 125 R CB -0.255 30.033 30.300 -0.020 0.000 0.866 125 R HN 0.506 nan 8.270 nan 0.000 0.446 126 E N 0.138 120.333 120.200 -0.008 0.000 2.072 126 E HA -0.115 4.235 4.350 0.000 0.000 0.190 126 E C 2.055 178.676 176.600 0.036 0.000 0.982 126 E CA 1.068 57.475 56.400 0.013 0.000 0.803 126 E CB 0.099 29.796 29.700 -0.006 0.000 0.755 126 E HN 0.078 nan 8.360 nan 0.000 0.453 127 V N 1.467 121.383 119.914 0.004 0.000 2.358 127 V HA -0.279 3.841 4.120 0.000 0.000 0.246 127 V C 2.270 178.388 176.094 0.040 0.000 1.047 127 V CA 1.753 64.049 62.300 -0.005 0.000 1.035 127 V CB -0.510 31.301 31.823 -0.020 0.000 0.658 127 V HN 0.244 nan 8.190 nan 0.000 0.452 128 Q N -0.299 119.521 119.800 0.033 0.000 2.061 128 Q HA -0.263 4.078 4.340 0.000 0.000 0.204 128 Q C 2.066 178.093 176.000 0.045 0.000 0.984 128 Q CA 1.987 57.809 55.803 0.033 0.000 0.846 128 Q CB -0.269 28.477 28.738 0.014 0.000 0.902 128 Q HN 0.625 nan 8.270 nan 0.000 0.421 129 D N -0.206 120.224 120.400 0.050 0.000 2.144 129 D HA -0.142 4.498 4.640 0.000 0.000 0.199 129 D C 1.429 177.766 176.300 0.062 0.000 0.984 129 D CA 0.796 54.822 54.000 0.043 0.000 0.834 129 D CB -0.220 40.602 40.800 0.036 0.000 0.955 129 D HN 0.144 nan 8.370 nan 0.000 0.465 130 F N 0.933 120.857 119.950 -0.044 0.000 2.098 130 F HA 0.015 4.542 4.527 0.000 0.000 0.294 130 F C 1.997 177.760 175.800 -0.061 0.000 1.107 130 F CA 1.015 58.984 58.000 -0.051 0.000 1.234 130 F CB -0.242 38.723 39.000 -0.059 0.000 1.002 130 F HN -0.139 nan 8.300 nan 0.000 0.472 131 L N 0.020 121.419 121.223 0.293 0.000 2.313 131 L HA -0.070 4.270 4.340 0.000 0.000 0.214 131 L C 0.692 177.586 176.870 0.040 0.000 1.119 131 L CA 1.151 56.086 54.840 0.158 0.000 0.809 131 L CB -0.655 41.436 42.059 0.052 0.000 0.933 131 L HN 0.237 nan 8.230 nan 0.000 0.449 132 E N 0.133 120.347 120.200 0.022 0.000 3.070 132 E HA -0.242 4.108 4.350 0.000 0.000 0.285 132 E C -0.087 176.514 176.600 0.001 0.000 0.972 132 E CA 0.740 57.137 56.400 -0.005 0.000 0.915 132 E CB -1.920 27.761 29.700 -0.031 0.000 1.466 132 E HN 0.680 nan 8.360 nan 0.000 0.432 133 I N -3.110 117.467 120.570 0.011 0.000 3.042 133 I HA 0.393 4.563 4.170 0.000 0.000 0.310 133 I C -0.047 176.075 176.117 0.007 0.000 1.117 133 I CA -1.325 59.981 61.300 0.010 0.000 1.003 133 I CB 1.766 39.775 38.000 0.016 0.000 1.228 133 I HN -0.033 nan 8.210 nan 0.000 0.443 134 Q N 4.174 123.975 119.800 0.000 0.000 2.314 134 Q HA 0.481 4.821 4.340 0.000 0.000 0.258 134 Q C -0.720 175.256 176.000 -0.040 0.000 0.954 134 Q CA -0.579 55.218 55.803 -0.010 0.000 0.890 134 Q CB 1.306 30.040 28.738 -0.006 0.000 1.210 134 Q HN 0.735 nan 8.270 nan 0.000 0.410 135 I N -0.225 120.320 120.570 -0.043 0.000 2.924 135 I HA 0.622 4.793 4.170 0.000 0.000 0.316 135 I C -0.656 175.377 176.117 -0.141 0.000 1.014 135 I CA -0.799 60.440 61.300 -0.103 0.000 1.106 135 I CB 2.232 40.258 38.000 0.044 0.000 1.311 135 I HN 0.432 nan 8.210 nan 0.000 0.502 136 S N 1.790 117.347 115.700 -0.239 0.000 2.568 136 S HA 0.665 5.135 4.470 0.000 0.000 0.302 136 S C -0.700 173.852 174.600 -0.080 0.000 1.082 136 S CA -0.590 57.549 58.200 -0.102 0.000 1.009 136 S CB 2.090 65.285 63.200 -0.009 0.000 1.069 136 S HN 0.468 nan 8.310 nan 0.000 0.500 137 V N 2.292 122.194 119.914 -0.020 0.000 2.459 137 V HA 0.404 4.524 4.120 0.000 0.000 0.295 137 V C 0.049 176.126 176.094 -0.029 0.000 1.029 137 V CA -0.621 61.655 62.300 -0.040 0.000 0.874 137 V CB 1.645 33.446 31.823 -0.036 0.000 0.985 137 V HN 0.840 nan 8.190 nan 0.000 0.438 138 E N 4.833 124.963 120.200 -0.117 0.000 2.197 138 E HA 0.225 4.575 4.350 0.000 0.000 0.281 138 E C -0.251 176.324 176.600 -0.042 0.000 0.995 138 E CA -0.692 55.578 56.400 -0.217 0.000 0.808 138 E CB 0.848 30.206 29.700 -0.569 0.000 1.093 138 E HN 0.838 nan 8.360 nan 0.000 0.394 139 N N 2.986 121.690 118.700 0.007 0.000 2.483 139 N HA 0.012 4.752 4.740 0.000 0.000 0.264 139 N C -0.679 174.908 175.510 0.127 0.000 1.197 139 N CA -0.039 53.080 53.050 0.115 0.000 0.927 139 N CB 0.978 39.567 38.487 0.169 0.000 1.065 139 N HN 0.345 nan 8.380 nan 0.000 0.461 140 T N -1.296 113.386 114.554 0.213 0.000 2.924 140 T HA 0.395 4.745 4.350 0.000 0.000 0.291 140 T C 0.031 174.897 174.700 0.277 0.000 1.045 140 T CA -0.955 61.282 62.100 0.230 0.000 1.015 140 T CB 0.957 69.977 68.868 0.252 0.000 1.103 140 T HN 0.404 nan 8.240 nan 0.000 0.496 141 S N 1.641 117.465 115.700 0.207 0.000 2.552 141 S HA 0.352 4.822 4.470 0.000 0.000 0.289 141 S C -0.601 174.169 174.600 0.283 0.000 1.304 141 S CA -0.413 57.898 58.200 0.185 0.000 1.063 141 S CB -0.628 62.623 63.200 0.086 0.000 0.848 141 S HN 0.749 nan 8.310 nan 0.000 0.499 142 Y N -1.830 118.596 120.300 0.209 0.000 2.499 142 Y HA 0.681 5.231 4.550 -0.000 0.000 0.347 142 Y C 0.780 176.827 175.900 0.246 0.000 0.987 142 Y CA -1.673 56.541 58.100 0.190 0.000 1.044 142 Y CB -0.098 38.465 38.460 0.170 0.000 1.245 142 Y HN 0.519 nan 8.280 nan 0.000 0.461 143 Y N 1.389 121.815 120.300 0.210 0.000 2.269 143 Y HA 0.496 5.046 4.550 0.000 0.000 0.294 143 Y C 0.559 176.584 175.900 0.210 0.000 1.120 143 Y CA 0.847 59.021 58.100 0.123 0.000 1.159 143 Y CB -0.397 38.111 38.460 0.080 0.000 1.024 143 Y HN 1.080 nan 8.280 nan 0.000 0.532 144 L N 0.432 121.803 121.223 0.247 0.000 2.381 144 L HA 0.704 5.044 4.340 0.000 0.000 0.274 144 L C -0.744 176.238 176.870 0.186 0.000 0.988 144 L CA -1.466 53.491 54.840 0.195 0.000 0.824 144 L CB 0.219 42.330 42.059 0.087 0.000 1.263 144 L HN 0.675 nan 8.230 nan 0.000 0.410 145 H N 1.752 120.833 119.070 0.019 0.000 2.646 145 H HA 0.567 5.123 4.556 0.000 0.000 0.325 145 H C 0.727 175.942 175.328 -0.188 0.000 1.075 145 H CA 1.145 57.120 56.048 -0.123 0.000 1.421 145 H CB 1.409 31.068 29.762 -0.171 0.000 1.461 145 H HN 0.943 nan 8.280 nan 0.000 0.525 146 S N 2.928 118.283 115.700 -0.575 0.000 2.548 146 S HA -0.004 4.466 4.470 0.000 0.000 0.277 146 S C 1.213 175.692 174.600 -0.200 0.000 1.315 146 S CA -0.274 57.716 58.200 -0.349 0.000 1.050 146 S CB 0.781 63.721 63.200 -0.432 0.000 0.918 146 S HN 0.810 nan 8.310 nan 0.000 0.497 147 E N 2.277 122.427 120.200 -0.084 0.000 2.209 147 E HA -0.127 4.223 4.350 0.000 0.000 0.196 147 E C 2.103 178.669 176.600 -0.057 0.000 0.993 147 E CA 1.637 58.018 56.400 -0.033 0.000 0.819 147 E CB -0.890 28.795 29.700 -0.025 0.000 0.745 147 E HN 0.975 nan 8.360 nan 0.000 0.477 148 T N -1.921 112.569 114.554 -0.107 0.000 3.113 148 T HA 0.088 4.438 4.350 0.000 0.000 0.256 148 T C 1.033 175.670 174.700 -0.106 0.000 1.131 148 T CA 0.178 62.222 62.100 -0.094 0.000 1.074 148 T CB -0.038 68.772 68.868 -0.097 0.000 0.944 148 T HN 0.060 nan 8.240 nan 0.000 0.516 149 S N 3.004 118.605 115.700 -0.165 0.000 2.549 149 S HA 0.356 4.826 4.470 0.000 0.000 0.286 149 S C 0.830 175.416 174.600 -0.023 0.000 1.314 149 S CA -0.294 57.811 58.200 -0.158 0.000 1.062 149 S CB 0.692 63.707 63.200 -0.309 0.000 0.865 149 S HN 0.805 nan 8.310 nan 0.000 0.498 153 E N -0.540 119.623 120.200 -0.062 0.000 2.058 153 E HA -0.158 4.192 4.350 0.000 0.000 0.194 153 E C 1.253 177.644 176.600 -0.348 0.000 0.997 153 E CA 1.813 57.998 56.400 -0.359 0.000 0.801 153 E CB 0.067 29.832 29.700 0.108 0.000 0.746 153 E HN 0.351 nan 8.360 nan 0.000 0.450 154 V N 0.970 120.567 119.914 -0.529 0.000 2.515 154 V HA -0.215 3.905 4.120 0.000 0.000 0.250 154 V C 1.725 177.620 176.094 -0.333 0.000 1.058 154 V CA 2.007 63.869 62.300 -0.731 0.000 1.064 154 V CB -0.258 30.896 31.823 -1.114 0.000 0.675 154 V HN 0.286 nan 8.190 nan 0.000 0.461 155 E N -0.692 119.382 120.200 -0.209 0.000 2.085 155 E HA -0.246 4.104 4.350 0.000 0.000 0.194 155 E C 1.976 178.539 176.600 -0.062 0.000 0.994 155 E CA 1.769 58.109 56.400 -0.100 0.000 0.801 155 E CB -0.263 29.414 29.700 -0.037 0.000 0.743 155 E HN 0.706 nan 8.360 nan 0.000 0.453 156 F N 1.322 121.108 119.950 -0.273 0.000 2.060 156 F HA -0.178 4.350 4.527 0.000 0.000 0.295 156 F C 2.121 177.795 175.800 -0.210 0.000 1.120 156 F CA 1.013 58.846 58.000 -0.279 0.000 1.205 156 F CB -0.510 38.131 39.000 -0.598 0.000 0.986 156 F HN -0.016 nan 8.300 nan 0.000 0.470 157 L N 1.307 122.392 121.223 -0.230 0.000 1.971 157 L HA -0.300 4.040 4.340 0.000 0.000 0.215 157 L C 2.135 178.894 176.870 -0.185 0.000 1.072 157 L CA 2.157 56.871 54.840 -0.210 0.000 0.758 157 L CB -1.426 40.592 42.059 -0.068 0.000 0.889 157 L HN 0.121 nan 8.230 nan 0.000 0.433 158 N N 0.123 118.735 118.700 -0.146 0.000 2.061 158 N HA -0.208 4.532 4.740 0.000 0.000 0.193 158 N C 1.803 177.245 175.510 -0.112 0.000 1.030 158 N CA 1.858 54.844 53.050 -0.107 0.000 0.856 158 N CB -0.673 37.758 38.487 -0.095 0.000 1.023 158 N HN 0.591 nan 8.380 nan 0.000 0.424 159 A N 0.823 123.561 122.820 -0.138 0.000 1.902 159 A HA -0.050 4.270 4.320 0.000 0.000 0.217 159 A C 2.369 179.854 177.584 -0.166 0.000 1.181 159 A CA 0.922 52.883 52.037 -0.127 0.000 0.623 159 A CB -0.617 18.320 19.000 -0.105 0.000 0.818 159 A HN 0.240 nan 8.150 nan 0.000 0.443 160 I N 0.202 120.610 120.570 -0.271 0.000 2.179 160 I HA -0.220 3.950 4.170 0.000 0.000 0.242 160 I C 2.508 178.535 176.117 -0.149 0.000 1.088 160 I CA 1.666 62.813 61.300 -0.256 0.000 1.357 160 I CB -0.301 37.466 38.000 -0.388 0.000 1.051 160 I HN 0.344 nan 8.210 nan 0.000 0.409 161 V N -1.683 118.155 119.914 -0.126 0.000 2.809 161 V HA -0.184 3.936 4.120 0.000 0.000 0.256 161 V C 2.018 178.079 176.094 -0.053 0.000 1.080 161 V CA 1.256 63.511 62.300 -0.074 0.000 1.102 161 V CB -0.682 31.113 31.823 -0.048 0.000 0.705 161 V HN 0.429 nan 8.190 nan 0.000 0.475 162 Q N 0.267 120.031 119.800 -0.059 0.000 2.187 162 Q HA -0.038 4.302 4.340 0.000 0.000 0.199 162 Q C 2.291 178.267 176.000 -0.040 0.000 0.957 162 Q CA 1.737 57.515 55.803 -0.041 0.000 0.857 162 Q CB -0.048 28.667 28.738 -0.040 0.000 0.929 162 Q HN 0.757 nan 8.270 nan 0.000 0.453 163 E N 0.087 120.256 120.200 -0.053 0.000 2.158 163 E HA -0.039 4.311 4.350 0.000 0.000 0.191 163 E C 1.625 178.199 176.600 -0.042 0.000 0.982 163 E CA 0.743 57.116 56.400 -0.045 0.000 0.823 163 E CB 0.091 29.762 29.700 -0.048 0.000 0.766 163 E HN 0.278 nan 8.360 nan 0.000 0.468 164 A N 1.461 124.251 122.820 -0.051 0.000 2.123 164 A HA -0.061 4.259 4.320 0.000 0.000 0.214 164 A C 0.807 178.374 177.584 -0.029 0.000 1.152 164 A CA 0.368 52.380 52.037 -0.041 0.000 0.728 164 A CB -0.215 18.756 19.000 -0.049 0.000 0.814 164 A HN 0.307 nan 8.150 nan 0.000 0.464 165 N N -1.078 117.606 118.700 -0.027 0.000 2.671 165 N HA -0.172 4.568 4.740 0.000 0.000 0.261 165 N C -0.300 175.202 175.510 -0.013 0.000 1.053 165 N CA 0.810 53.849 53.050 -0.017 0.000 0.732 165 N CB -2.059 36.420 38.487 -0.012 0.000 0.887 165 N HN 0.912 nan 8.380 nan 0.000 0.546 166 C N -1.335 117.956 119.300 -0.016 0.000 3.161 166 C HA 1.018 5.478 4.460 0.000 0.000 0.330 166 C C 1.314 176.304 174.990 0.001 0.000 1.396 166 C CA -0.276 58.734 59.018 -0.013 0.000 1.536 166 C CB 1.472 29.198 27.740 -0.024 0.000 1.978 166 C HN 0.615 nan 8.230 nan 0.000 0.454 167 G N -0.326 108.480 108.800 0.009 0.000 2.535 167 G HA2 0.662 4.622 3.960 0.000 0.000 0.303 167 G HA3 0.662 4.622 3.960 0.000 0.000 0.303 167 G C -1.009 173.925 174.900 0.056 0.000 1.237 167 G CA -0.804 44.325 45.100 0.048 0.000 0.986 167 G HN 0.898 nan 8.290 nan 0.000 0.494 168 I N -0.053 120.577 120.570 0.100 0.000 2.406 168 I HA 0.203 4.373 4.170 0.000 0.000 0.290 168 I C -0.536 175.697 176.117 0.195 0.000 0.999 168 I CA -0.585 60.784 61.300 0.115 0.000 1.124 168 I CB 1.944 40.007 38.000 0.105 0.000 1.289 168 I HN 0.620 nan 8.210 nan 0.000 0.441 169 H N 7.258 126.358 119.070 0.050 0.000 2.690 169 H HA 0.421 4.977 4.556 0.000 0.000 0.289 169 H C -1.217 174.069 175.328 -0.069 0.000 1.089 169 H CA -0.798 55.261 56.048 0.019 0.000 1.299 169 H CB 1.178 30.936 29.762 -0.007 0.000 1.405 169 H HN 0.507 nan 8.280 nan 0.000 0.463 170 L N 5.764 127.094 121.223 0.178 0.000 2.281 170 L HA 0.136 4.476 4.340 0.000 0.000 0.285 170 L C -0.315 176.560 176.870 0.010 0.000 1.074 170 L CA -0.227 54.655 54.840 0.069 0.000 0.817 170 L CB 0.722 42.826 42.059 0.076 0.000 1.168 170 L HN 0.719 nan 8.230 nan 0.000 0.434 171 D N 3.686 124.050 120.400 -0.060 0.000 2.392 171 D HA 0.115 4.755 4.640 0.000 0.000 0.228 171 D C 0.884 177.153 176.300 -0.052 0.000 1.074 171 D CA -0.334 53.647 54.000 -0.030 0.000 0.838 171 D CB 1.884 42.669 40.800 -0.026 0.000 1.067 171 D HN 0.403 nan 8.370 nan 0.000 0.511 172 V N 2.195 122.082 119.914 -0.046 0.000 2.970 172 V HA -0.071 4.049 4.120 0.000 0.000 0.260 172 V C 1.395 177.461 176.094 -0.047 0.000 1.100 172 V CA 0.974 63.222 62.300 -0.087 0.000 1.122 172 V CB -0.619 31.138 31.823 -0.111 0.000 0.721 172 V HN 0.268 nan 8.190 nan 0.000 0.483 173 N N 1.712 120.413 118.700 0.001 0.000 2.216 173 N HA -0.066 4.674 4.740 0.000 0.000 0.183 173 N C 1.643 177.195 175.510 0.069 0.000 1.017 173 N CA 1.454 54.536 53.050 0.054 0.000 0.861 173 N CB -0.450 38.075 38.487 0.062 0.000 0.986 173 N HN 0.478 nan 8.380 nan 0.000 0.428 174 N N 0.625 119.341 118.700 0.025 0.000 2.309 174 N HA -0.027 4.713 4.740 0.000 0.000 0.182 174 N C 1.527 177.015 175.510 -0.037 0.000 1.018 174 N CA 0.591 53.654 53.050 0.022 0.000 0.876 174 N CB -0.125 38.390 38.487 0.047 0.000 0.972 174 N HN 0.339 nan 8.380 nan 0.000 0.434 175 I N -0.223 120.254 120.570 -0.155 0.000 2.202 175 I HA -0.298 3.872 4.170 0.000 0.000 0.242 175 I C 2.194 178.248 176.117 -0.105 0.000 1.091 175 I CA 1.054 62.174 61.300 -0.301 0.000 1.368 175 I CB -0.342 37.345 38.000 -0.522 0.000 1.058 175 I HN 0.054 nan 8.210 nan 0.000 0.410 176 Y N 1.291 121.503 120.300 -0.147 0.000 2.181 176 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 176 Y C 2.397 178.246 175.900 -0.084 0.000 1.146 176 Y CA 1.545 59.579 58.100 -0.110 0.000 1.164 176 Y CB -0.398 38.005 38.460 -0.094 0.000 0.982 176 Y HN -0.132 nan 8.280 nan 0.000 0.515 177 V N 0.998 120.833 119.914 -0.133 0.000 2.358 177 V HA -0.291 3.829 4.120 0.000 0.000 0.246 177 V C 2.006 177.960 176.094 -0.233 0.000 1.047 177 V CA 2.120 64.298 62.300 -0.202 0.000 1.035 177 V CB -0.671 31.122 31.823 -0.050 0.000 0.658 177 V HN 0.459 nan 8.190 nan 0.000 0.452 178 N N 0.510 119.141 118.700 -0.114 0.000 2.289 178 N HA -0.087 4.653 4.740 0.000 0.000 0.184 178 N C 1.782 177.268 175.510 -0.040 0.000 1.016 178 N CA 1.499 54.529 53.050 -0.032 0.000 0.872 178 N CB -0.370 38.224 38.487 0.177 0.000 0.973 178 N HN 0.507 nan 8.380 nan 0.000 0.433 179 A N 0.562 123.315 122.820 -0.113 0.000 1.872 179 A HA -0.019 4.301 4.320 0.000 0.000 0.214 179 A C 2.485 179.929 177.584 -0.235 0.000 1.187 179 A CA 0.990 52.951 52.037 -0.126 0.000 0.614 179 A CB -0.734 18.185 19.000 -0.134 0.000 0.826 179 A HN 0.071 nan 8.150 nan 0.000 0.442 180 V N 1.137 120.807 119.914 -0.407 0.000 2.287 180 V HA -0.264 3.856 4.120 0.000 0.000 0.248 180 V C 2.314 178.221 176.094 -0.312 0.000 1.053 180 V CA 2.251 64.312 62.300 -0.397 0.000 1.027 180 V CB -0.906 30.591 31.823 -0.543 0.000 0.646 180 V HN 0.548 nan 8.190 nan 0.000 0.447 181 N N -0.990 117.474 118.700 -0.394 0.000 2.216 181 N HA -0.097 4.643 4.740 0.000 0.000 0.183 181 N C 1.730 176.908 175.510 -0.554 0.000 1.017 181 N CA 1.340 54.076 53.050 -0.524 0.000 0.861 181 N CB -0.226 37.802 38.487 -0.765 0.000 0.986 181 N HN 0.593 nan 8.380 nan 0.000 0.428 182 H N -1.686 117.287 119.070 -0.162 0.000 2.615 182 H HA 0.259 4.815 4.556 0.000 0.000 0.275 182 H C 1.144 176.406 175.328 -0.110 0.000 0.981 182 H CA 0.916 56.883 56.048 -0.134 0.000 1.252 182 H CB 0.423 30.103 29.762 -0.137 0.000 1.447 182 H HN 0.240 nan 8.280 nan 0.000 0.498 183 G N 1.286 110.085 108.800 -0.001 0.000 2.143 183 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 183 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 183 G C 1.044 175.941 174.900 -0.004 0.000 0.991 183 G CA 0.694 45.780 45.100 -0.025 0.000 0.689 183 G HN 0.366 nan 8.290 nan 0.000 0.522 184 L N -1.654 119.583 121.223 0.024 0.000 2.298 184 L HA 0.475 4.815 4.340 0.000 0.000 0.209 184 L C 0.853 177.752 176.870 0.049 0.000 1.084 184 L CA 0.419 55.262 54.840 0.006 0.000 0.816 184 L CB 0.256 42.281 42.059 -0.056 0.000 0.967 184 L HN 0.263 nan 8.230 nan 0.000 0.460 185 L N 0.305 121.583 121.223 0.091 0.000 2.441 185 L HA 0.387 4.727 4.340 0.000 0.000 0.270 185 L C -0.795 176.138 176.870 0.106 0.000 0.973 185 L CA -0.536 54.377 54.840 0.122 0.000 0.842 185 L CB 1.200 43.380 42.059 0.201 0.000 1.239 185 L HN -0.149 nan 8.230 nan 0.000 0.406 186 D N 6.466 126.906 120.400 0.067 0.000 2.458 186 D HA 0.115 4.755 4.640 0.000 0.000 0.243 186 D C -1.801 174.521 176.300 0.037 0.000 1.146 186 D CA -1.375 52.631 54.000 0.010 0.000 0.877 186 D CB 1.865 42.670 40.800 0.008 0.000 1.176 186 D HN 0.379 nan 8.370 nan 0.000 0.461 187 P HA -0.109 nan 4.420 nan 0.000 0.218 187 P C 0.809 178.114 177.300 0.009 0.000 1.149 187 P CA 1.324 64.402 63.100 -0.036 0.000 0.817 187 P CB 0.038 31.662 31.700 -0.127 0.000 0.785 188 H N -1.089 117.888 119.070 -0.155 0.000 2.353 188 H HA -0.071 4.485 4.556 0.000 0.000 0.300 188 H C 1.836 177.202 175.328 0.063 0.000 1.090 188 H CA 0.672 56.556 56.048 -0.272 0.000 1.327 188 H CB -0.463 29.041 29.762 -0.429 0.000 1.383 188 H HN -0.109 nan 8.280 nan 0.000 0.508 189 V N 0.832 120.864 119.914 0.196 0.000 2.407 189 V HA -0.254 3.866 4.120 0.000 0.000 0.248 189 V C 2.089 178.304 176.094 0.201 0.000 1.055 189 V CA 1.563 63.967 62.300 0.173 0.000 1.049 189 V CB -0.664 31.226 31.823 0.111 0.000 0.662 189 V HN 0.297 nan 8.190 nan 0.000 0.455 190 F N 0.678 120.675 119.950 0.078 0.000 2.065 190 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 190 F C 2.079 177.936 175.800 0.096 0.000 1.112 190 F CA 1.911 59.956 58.000 0.076 0.000 1.212 190 F CB -0.299 38.740 39.000 0.065 0.000 0.975 190 F HN 0.063 nan 8.300 nan 0.000 0.476 191 I N -0.314 120.550 120.570 0.490 0.000 2.353 191 I HA -0.231 3.939 4.170 0.000 0.000 0.248 191 I C 1.841 178.122 176.117 0.272 0.000 1.119 191 I CA 1.122 62.659 61.300 0.396 0.000 1.417 191 I CB -0.522 37.729 38.000 0.419 0.000 1.078 191 I HN 0.011 nan 8.210 nan 0.000 0.421 192 D N 0.851 121.418 120.400 0.278 0.000 2.221 192 D HA -0.139 4.501 4.640 0.000 0.000 0.204 192 D C 1.569 177.921 176.300 0.088 0.000 0.982 192 D CA 1.103 55.200 54.000 0.161 0.000 0.857 192 D CB -0.232 40.668 40.800 0.166 0.000 0.934 192 D HN 0.378 nan 8.370 nan 0.000 0.475 193 N N -0.280 118.464 118.700 0.074 0.000 2.250 193 N HA 0.007 4.747 4.740 0.000 0.000 0.190 193 N C 0.354 175.846 175.510 -0.031 0.000 1.116 193 N CA -0.074 52.977 53.050 0.002 0.000 0.881 193 N CB 1.520 39.985 38.487 -0.037 0.000 1.006 193 N HN 0.025 nan 8.380 nan 0.000 0.491 194 V N 2.154 122.073 119.914 0.008 0.000 2.843 194 V HA -0.031 4.089 4.120 0.000 0.000 0.305 194 V C 0.197 176.305 176.094 0.023 0.000 1.065 194 V CA -0.070 62.240 62.300 0.017 0.000 1.116 194 V CB 0.961 32.886 31.823 0.169 0.000 0.968 194 V HN 0.074 nan 8.190 nan 0.000 0.487 195 D N 5.006 125.412 120.400 0.010 0.000 2.541 195 D HA 0.060 4.700 4.640 0.000 0.000 0.231 195 D C 1.123 177.440 176.300 0.029 0.000 1.163 195 D CA 0.383 54.389 54.000 0.011 0.000 1.077 195 D CB 0.071 40.872 40.800 0.002 0.000 1.110 195 D HN 0.571 nan 8.370 nan 0.000 0.499 196 L N 2.152 123.386 121.223 0.019 0.000 2.131 196 L HA -0.147 4.193 4.340 0.000 0.000 0.210 196 L C 2.324 179.184 176.870 -0.018 0.000 1.092 196 L CA 0.888 55.728 54.840 0.001 0.000 0.759 196 L CB -0.154 41.886 42.059 -0.033 0.000 0.903 196 L HN 0.178 nan 8.230 nan 0.000 0.435 197 K N -0.069 120.331 120.400 0.001 0.000 2.286 197 K HA -0.164 4.156 4.320 0.000 0.000 0.203 197 K C 2.015 178.697 176.600 0.137 0.000 1.045 197 K CA 1.218 57.539 56.287 0.055 0.000 0.935 197 K CB -0.027 32.500 32.500 0.045 0.000 0.737 197 K HN 0.260 nan 8.250 nan 0.000 0.460 198 R N -0.132 120.427 120.500 0.098 0.000 2.300 198 R HA 0.097 4.437 4.340 0.000 0.000 0.199 198 R C -0.251 176.134 176.300 0.143 0.000 0.920 198 R CA -0.073 56.092 56.100 0.108 0.000 1.046 198 R CB 0.625 30.964 30.300 0.065 0.000 0.984 198 R HN -0.094 nan 8.270 nan 0.000 0.493 199 V N 4.053 124.059 119.914 0.154 0.000 2.421 199 V HA -0.042 4.078 4.120 0.000 0.000 0.271 199 V C 0.501 176.756 176.094 0.268 0.000 1.031 199 V CA 0.217 62.623 62.300 0.176 0.000 1.032 199 V CB 0.718 32.615 31.823 0.124 0.000 1.009 199 V HN 0.445 nan 8.190 nan 0.000 0.477 200 N N 3.249 122.087 118.700 0.229 0.000 2.171 200 N HA 0.088 4.828 4.740 0.000 0.000 0.212 200 N C -0.572 175.033 175.510 0.158 0.000 1.184 200 N CA -0.145 53.016 53.050 0.185 0.000 0.888 200 N CB 0.562 39.132 38.487 0.139 0.000 1.038 200 N HN 0.506 nan 8.380 nan 0.000 0.517 201 Y N 0.471 120.765 120.300 -0.010 0.000 2.436 201 Y HA 0.544 5.095 4.550 0.000 0.000 0.327 201 Y C -1.784 174.083 175.900 -0.055 0.000 1.138 201 Y CA -1.913 56.082 58.100 -0.175 0.000 1.042 201 Y CB 1.115 39.317 38.460 -0.430 0.000 1.302 201 Y HN -0.085 nan 8.280 nan 0.000 0.439 202 I N 5.196 125.669 120.570 -0.161 0.000 2.689 202 I HA 0.443 4.613 4.170 0.000 0.000 0.299 202 I C -0.826 175.207 176.117 -0.140 0.000 1.059 202 I CA -0.786 60.456 61.300 -0.096 0.000 1.055 202 I CB 2.486 40.542 38.000 0.094 0.000 1.243 202 I HN 0.635 nan 8.210 nan 0.000 0.425 203 H N 4.921 123.914 119.070 -0.129 0.000 2.538 203 H HA 0.657 5.213 4.556 0.000 0.000 0.353 203 H C -1.263 174.040 175.328 -0.042 0.000 1.109 203 H CA -0.808 55.189 56.048 -0.085 0.000 1.192 203 H CB 3.178 32.917 29.762 -0.038 0.000 1.555 203 H HN 0.419 nan 8.280 nan 0.000 0.518 204 I N 2.432 123.050 120.570 0.080 0.000 2.569 204 I HA 0.611 4.781 4.170 0.000 0.000 0.290 204 I C -1.173 174.970 176.117 0.042 0.000 1.088 204 I CA -0.344 60.982 61.300 0.043 0.000 1.047 204 I CB 1.279 39.291 38.000 0.019 0.000 1.237 204 I HN 0.676 nan 8.210 nan 0.000 0.421 249 T N 0.666 115.155 114.554 -0.108 0.000 2.803 249 T HA 0.200 4.550 4.350 0.000 0.000 0.269 249 T C 2.252 176.842 174.700 -0.184 0.000 1.052 249 T CA 2.796 64.807 62.100 -0.148 0.000 1.136 249 T CB -0.268 68.463 68.868 -0.228 0.000 0.864 249 T HN 0.423 nan 8.240 nan 0.000 0.467 250 V N -0.535 119.234 119.914 -0.242 0.000 2.488 250 V HA -0.056 4.064 4.120 0.000 0.000 0.246 250 V C 2.193 178.255 176.094 -0.053 0.000 1.046 250 V CA 0.798 62.982 62.300 -0.193 0.000 1.053 250 V CB -0.483 31.212 31.823 -0.213 0.000 0.679 250 V HN 0.805 nan 8.190 nan 0.000 0.458 251 W N 1.306 122.518 121.300 -0.147 0.000 2.335 251 W HA -0.227 4.433 4.660 0.000 0.000 0.311 251 W C 1.956 178.420 176.519 -0.092 0.000 1.213 251 W CA 2.145 59.425 57.345 -0.110 0.000 1.274 251 W CB -0.146 29.266 29.460 -0.079 0.000 1.148 251 W HN 0.362 nan 8.180 nan 0.000 0.498 252 D N 0.446 120.850 120.400 0.007 0.000 2.178 252 D HA -0.145 4.495 4.640 0.000 0.000 0.202 252 D C 2.270 178.532 176.300 -0.064 0.000 0.974 252 D CA 1.163 55.150 54.000 -0.022 0.000 0.841 252 D CB -0.726 40.125 40.800 0.086 0.000 0.953 252 D HN 0.242 nan 8.370 nan 0.000 0.478 253 L N 0.074 121.245 121.223 -0.086 0.000 2.201 253 L HA -0.110 4.230 4.340 0.000 0.000 0.212 253 L C 2.251 179.014 176.870 -0.179 0.000 1.105 253 L CA 0.332 55.133 54.840 -0.065 0.000 0.775 253 L CB -0.221 41.788 42.059 -0.082 0.000 0.913 253 L HN 0.100 nan 8.230 nan 0.000 0.440 254 L N -0.008 120.970 121.223 -0.408 0.000 2.027 254 L HA -0.178 4.162 4.340 0.000 0.000 0.206 254 L C 2.481 178.855 176.870 -0.827 0.000 1.074 254 L CA 1.718 56.124 54.840 -0.722 0.000 0.745 254 L CB -0.376 41.073 42.059 -1.017 0.000 0.898 254 L HN 0.176 nan 8.230 nan 0.000 0.433 255 E N -1.487 118.327 120.200 -0.642 0.000 2.077 255 E HA -0.294 4.056 4.350 0.000 0.000 0.193 255 E C 2.104 178.517 176.600 -0.312 0.000 0.989 255 E CA 1.647 57.766 56.400 -0.469 0.000 0.800 255 E CB -0.380 29.221 29.700 -0.164 0.000 0.746 255 E HN 0.586 nan 8.360 nan 0.000 0.452 256 Y N 1.808 121.950 120.300 -0.263 0.000 2.224 256 Y HA -0.233 4.317 4.550 0.000 0.000 0.289 256 Y C 2.415 178.213 175.900 -0.170 0.000 1.146 256 Y CA 1.959 59.953 58.100 -0.177 0.000 1.182 256 Y CB -0.144 38.246 38.460 -0.116 0.000 0.983 256 Y HN -0.047 nan 8.280 nan 0.000 0.524 257 T N -0.624 113.896 114.554 -0.057 0.000 2.770 257 T HA -0.159 4.192 4.350 0.000 0.000 0.263 257 T C 1.489 176.141 174.700 -0.081 0.000 1.039 257 T CA 1.367 63.436 62.100 -0.052 0.000 1.142 257 T CB -0.629 68.218 68.868 -0.035 0.000 0.868 257 T HN 0.267 nan 8.240 nan 0.000 0.435 258 Y N 1.847 121.900 120.300 -0.412 0.000 2.207 258 Y HA 0.010 4.560 4.550 0.000 0.000 0.287 258 Y C 2.792 178.347 175.900 -0.575 0.000 1.156 258 Y CA -0.003 57.745 58.100 -0.587 0.000 1.182 258 Y CB -1.329 36.563 38.460 -0.946 0.000 0.979 258 Y HN 0.226 nan 8.280 nan 0.000 0.521 259 A N -0.298 122.276 122.820 -0.410 0.000 2.125 259 A HA -0.165 4.155 4.320 0.000 0.000 0.219 259 A C 2.180 179.670 177.584 -0.157 0.000 1.156 259 A CA 1.616 53.560 52.037 -0.154 0.000 0.671 259 A CB -0.384 18.532 19.000 -0.141 0.000 0.794 259 A HN 0.465 nan 8.150 nan 0.000 0.459 260 R N -1.865 118.520 120.500 -0.192 0.000 2.453 260 R HA 0.362 4.702 4.340 0.000 0.000 0.233 260 R C -0.126 176.089 176.300 -0.141 0.000 0.895 260 R CA -0.358 55.642 56.100 -0.166 0.000 1.028 260 R CB 0.136 30.322 30.300 -0.189 0.000 1.255 260 R HN 0.352 nan 8.270 nan 0.000 0.571 261 L N 0.435 121.565 121.223 -0.155 0.000 2.473 261 L HA 0.039 4.379 4.340 0.000 0.000 0.268 261 L C 1.221 177.936 176.870 -0.258 0.000 1.215 261 L CA 0.199 54.908 54.840 -0.219 0.000 0.823 261 L CB 0.902 42.813 42.059 -0.246 0.000 1.099 261 L HN 0.043 nan 8.230 nan 0.000 0.483 262 S N -1.166 114.312 115.700 -0.370 0.000 2.496 262 S HA 0.039 4.509 4.470 0.000 0.000 0.224 262 S C 0.004 174.475 174.600 -0.215 0.000 0.996 262 S CA 0.111 58.155 58.200 -0.260 0.000 0.927 262 S CB -0.288 62.813 63.200 -0.166 0.000 0.774 262 S HN 0.733 nan 8.310 nan 0.000 0.524 266 P HA 0.284 nan 4.420 nan 0.000 0.265 266 P C -0.542 176.990 177.300 0.387 0.000 1.193 266 P CA 0.600 63.786 63.100 0.143 0.000 0.765 266 P CB 0.266 31.693 31.700 -0.456 0.000 0.823 267 T N 3.913 118.785 114.554 0.531 0.000 2.840 267 T HA 0.480 4.830 4.350 0.000 0.000 0.287 267 T C -0.558 174.404 174.700 0.436 0.000 0.991 267 T CA -0.409 61.943 62.100 0.419 0.000 0.964 267 T CB 0.617 69.725 68.868 0.401 0.000 0.954 267 T HN 0.155 nan 8.240 nan 0.000 0.438 268 L N 3.848 125.270 121.223 0.331 0.000 2.317 268 L HA 0.655 4.995 4.340 0.000 0.000 0.281 268 L C -0.666 176.241 176.870 0.062 0.000 1.024 268 L CA -1.033 53.924 54.840 0.195 0.000 0.810 268 L CB 1.220 43.453 42.059 0.290 0.000 1.240 268 L HN 0.566 nan 8.230 nan 0.000 0.427 269 L N 4.789 126.023 121.223 0.018 0.000 2.385 269 L HA 0.261 4.601 4.340 0.000 0.000 0.281 269 L C -0.071 176.768 176.870 -0.052 0.000 1.106 269 L CA 0.615 55.456 54.840 0.002 0.000 0.856 269 L CB 0.319 42.379 42.059 0.001 0.000 1.186 269 L HN 0.699 nan 8.230 nan 0.000 0.453 270 E N 4.481 124.620 120.200 -0.103 0.000 2.191 270 E HA 0.504 4.854 4.350 0.000 0.000 0.278 270 E C -0.723 175.851 176.600 -0.043 0.000 0.972 270 E CA -0.817 55.498 56.400 -0.142 0.000 0.804 270 E CB 1.011 30.516 29.700 -0.325 0.000 1.110 270 E HN 0.569 nan 8.360 nan 0.000 0.394 276 P HA 0.772 nan 4.420 nan 0.000 0.281 276 P C -3.000 174.310 177.300 0.018 0.000 1.281 276 P CA -1.275 61.828 63.100 0.005 0.000 0.811 276 P CB 1.240 32.932 31.700 -0.014 0.000 1.154 277 P HA 0.086 nan 4.420 nan 0.000 0.278 277 P C 0.536 177.869 177.300 0.055 0.000 1.238 277 P CA -0.439 62.688 63.100 0.045 0.000 0.794 277 P CB 0.748 32.466 31.700 0.030 0.000 0.955 278 F N 2.111 122.023 119.950 -0.064 0.000 2.091 278 F HA -0.240 4.287 4.527 0.000 0.000 0.299 278 F C 2.238 177.973 175.800 -0.109 0.000 1.103 278 F CA 2.270 60.206 58.000 -0.107 0.000 1.228 278 F CB -0.317 38.603 39.000 -0.133 0.000 0.984 278 F HN 0.377 nan 8.300 nan 0.000 0.477 279 E N 0.839 121.035 120.200 -0.007 0.000 2.153 279 E HA -0.144 4.206 4.350 0.000 0.000 0.194 279 E C 2.271 178.780 176.600 -0.151 0.000 0.988 279 E CA 2.036 58.374 56.400 -0.103 0.000 0.811 279 E CB -0.343 29.356 29.700 -0.001 0.000 0.746 279 E HN 0.389 nan 8.360 nan 0.000 0.466 280 K N 0.849 121.183 120.400 -0.111 0.000 2.032 280 K HA -0.088 4.232 4.320 0.000 0.000 0.209 280 K C 2.266 178.772 176.600 -0.157 0.000 1.048 280 K CA 1.624 57.846 56.287 -0.109 0.000 0.927 280 K CB -1.324 31.132 32.500 -0.072 0.000 0.712 280 K HN 0.269 nan 8.250 nan 0.000 0.441 281 L N 0.312 121.409 121.223 -0.210 0.000 2.079 281 L HA -0.237 4.103 4.340 0.000 0.000 0.210 281 L C 2.860 179.534 176.870 -0.327 0.000 1.081 281 L CA 1.348 56.035 54.840 -0.256 0.000 0.752 281 L CB -0.568 41.314 42.059 -0.294 0.000 0.896 281 L HN 0.514 nan 8.230 nan 0.000 0.433 282 C N -0.297 118.731 119.300 -0.454 0.000 2.435 282 C HA -0.114 4.346 4.460 0.000 0.000 0.279 282 C C 2.739 177.613 174.990 -0.193 0.000 1.321 282 C CA 0.495 59.287 59.018 -0.376 0.000 1.752 282 C CB -0.678 26.812 27.740 -0.418 0.000 1.959 282 C HN 0.432 nan 8.230 nan 0.000 0.500 283 K N 0.906 121.213 120.400 -0.154 0.000 2.097 283 K HA -0.104 4.216 4.320 0.000 0.000 0.205 283 K C 2.070 178.626 176.600 -0.075 0.000 1.050 283 K CA 1.311 57.542 56.287 -0.093 0.000 0.938 283 K CB -0.149 32.302 32.500 -0.082 0.000 0.718 283 K HN 0.436 nan 8.250 nan 0.000 0.442 284 E N 0.439 120.584 120.200 -0.092 0.000 2.106 284 E HA -0.103 4.247 4.350 0.000 0.000 0.192 284 E C 2.141 178.741 176.600 0.000 0.000 0.984 284 E CA 1.100 57.462 56.400 -0.063 0.000 0.806 284 E CB -0.521 29.136 29.700 -0.071 0.000 0.750 284 E HN 0.178 nan 8.360 nan 0.000 0.458 285 V N 1.873 121.766 119.914 -0.034 0.000 2.427 285 V HA -0.218 3.902 4.120 0.000 0.000 0.248 285 V C 2.033 178.172 176.094 0.075 0.000 1.051 285 V CA 1.957 64.258 62.300 0.002 0.000 1.048 285 V CB -0.612 31.154 31.823 -0.094 0.000 0.666 285 V HN 0.323 nan 8.190 nan 0.000 0.456 286 D N 0.125 120.554 120.400 0.048 0.000 2.149 286 D HA -0.129 4.511 4.640 0.000 0.000 0.198 286 D C 2.048 178.452 176.300 0.173 0.000 0.990 286 D CA 1.334 55.399 54.000 0.108 0.000 0.839 286 D CB -0.128 40.702 40.800 0.050 0.000 0.948 286 D HN 0.406 nan 8.370 nan 0.000 0.460 287 I N 0.521 121.179 120.570 0.147 0.000 2.202 287 I HA -0.198 3.972 4.170 0.000 0.000 0.242 287 I C 2.366 178.724 176.117 0.403 0.000 1.091 287 I CA 0.561 61.983 61.300 0.203 0.000 1.368 287 I CB -0.075 37.955 38.000 0.050 0.000 1.058 287 I HN -0.057 nan 8.210 nan 0.000 0.410 288 I N 0.152 120.985 120.570 0.438 0.000 2.194 288 I HA -0.379 3.792 4.170 0.000 0.000 0.246 288 I C 2.677 179.058 176.117 0.440 0.000 1.093 288 I CA 1.652 63.232 61.300 0.466 0.000 1.355 288 I CB -0.612 37.600 38.000 0.353 0.000 1.046 288 I HN 0.319 nan 8.210 nan 0.000 0.413 289 H N 1.038 120.263 119.070 0.259 0.000 2.363 289 H HA -0.118 4.438 4.556 0.000 0.000 0.301 289 H C 2.237 177.723 175.328 0.264 0.000 1.074 289 H CA 1.620 57.818 56.048 0.251 0.000 1.354 289 H CB -0.044 29.814 29.762 0.160 0.000 1.397 289 H HN 0.316 nan 8.280 nan 0.000 0.516 290 Q N -0.635 119.278 119.800 0.188 0.000 2.135 290 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 290 Q C 2.247 178.345 176.000 0.164 0.000 0.981 290 Q CA 1.402 57.272 55.803 0.112 0.000 0.856 290 Q CB -0.109 28.711 28.738 0.137 0.000 0.902 290 Q HN 0.351 nan 8.270 nan 0.000 0.425 291 L N 0.716 122.113 121.223 0.290 0.000 2.109 291 L HA -0.183 4.157 4.340 0.000 0.000 0.207 291 L C 2.180 179.285 176.870 0.393 0.000 1.086 291 L CA 1.568 56.631 54.840 0.372 0.000 0.760 291 L CB -0.118 42.189 42.059 0.414 0.000 0.910 291 L HN 0.170 nan 8.230 nan 0.000 0.437 292 Q N -1.209 118.772 119.800 0.301 0.000 2.084 292 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 292 Q C 2.185 178.166 176.000 -0.032 0.000 0.978 292 Q CA 1.767 57.614 55.803 0.073 0.000 0.844 292 Q CB -0.148 28.753 28.738 0.271 0.000 0.898 292 Q HN 0.611 nan 8.270 nan 0.000 0.426 293 Q N 0.439 120.261 119.800 0.036 0.000 2.172 293 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 293 Q C 1.917 177.898 176.000 -0.031 0.000 0.964 293 Q CA 0.831 56.642 55.803 0.014 0.000 0.855 293 Q CB 0.042 28.778 28.738 -0.002 0.000 0.918 293 Q HN 0.181 nan 8.270 nan 0.000 0.444 294 K N -0.009 120.385 120.400 -0.010 0.000 2.032 294 K HA -0.198 4.122 4.320 0.000 0.000 0.209 294 K C 1.466 177.931 176.600 -0.225 0.000 1.048 294 K CA 1.434 57.654 56.287 -0.112 0.000 0.927 294 K CB -0.026 32.403 32.500 -0.119 0.000 0.712 294 K HN 0.195 nan 8.250 nan 0.000 0.441 295 Y N -0.087 120.152 120.300 -0.101 0.000 2.286 295 Y HA -0.111 4.440 4.550 0.000 0.000 0.293 295 Y C 2.166 177.919 175.900 -0.245 0.000 1.124 295 Y CA 0.575 58.583 58.100 -0.153 0.000 1.178 295 Y CB -0.037 38.333 38.460 -0.150 0.000 1.010 295 Y HN -0.159 nan 8.280 nan 0.000 0.536 296 V N 0.608 120.381 119.914 -0.235 0.000 2.332 296 V HA -0.351 3.769 4.120 0.000 0.000 0.248 296 V C 2.356 178.329 176.094 -0.202 0.000 1.055 296 V CA 2.319 64.396 62.300 -0.372 0.000 1.038 296 V CB -0.528 30.835 31.823 -0.766 0.000 0.651 296 V HN 0.342 nan 8.190 nan 0.000 0.450 297 K N -0.039 120.278 120.400 -0.138 0.000 2.025 297 K HA -0.157 4.164 4.320 0.000 0.000 0.207 297 K C 2.188 178.730 176.600 -0.098 0.000 1.049 297 K CA 1.255 57.488 56.287 -0.090 0.000 0.933 297 K CB -0.068 32.395 32.500 -0.063 0.000 0.714 297 K HN 0.277 nan 8.250 nan 0.000 0.438 298 K N 0.261 120.583 120.400 -0.130 0.000 2.228 298 K HA -0.014 4.306 4.320 0.000 0.000 0.202 298 K C 1.664 178.209 176.600 -0.092 0.000 1.051 298 K CA 0.785 56.996 56.287 -0.127 0.000 0.960 298 K CB 0.208 32.585 32.500 -0.205 0.000 0.743 298 K HN 0.230 nan 8.250 nan 0.000 0.458 299 R N -0.076 120.375 120.500 -0.081 0.000 2.397 299 R HA 0.105 4.445 4.340 0.000 0.000 0.241 299 R C 0.491 176.748 176.300 -0.071 0.000 0.914 299 R CA 0.380 56.445 56.100 -0.059 0.000 1.071 299 R CB 0.665 30.948 30.300 -0.028 0.000 1.116 299 R HN 0.223 nan 8.270 nan 0.000 0.524 300 G N 2.509 111.260 108.800 -0.082 0.000 2.305 300 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 300 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 300 G C 0.179 175.021 174.900 -0.097 0.000 1.036 300 G CA 0.254 45.307 45.100 -0.077 0.000 0.887 300 G HN 0.178 nan 8.290 nan 0.000 0.505 301 L N -0.190 120.942 121.223 -0.153 0.000 2.466 301 L HA 0.499 4.839 4.340 0.000 0.000 0.257 301 L C 0.956 177.698 176.870 -0.213 0.000 1.189 301 L CA -0.475 54.256 54.840 -0.181 0.000 0.813 301 L CB 1.069 42.973 42.059 -0.259 0.000 1.118 301 L HN 0.179 nan 8.230 nan 0.000 0.471 302 S N -0.736 114.880 115.700 -0.139 0.000 2.578 302 S HA 0.343 4.813 4.470 0.000 0.000 0.283 302 S C -1.027 173.502 174.600 -0.119 0.000 1.195 302 S CA -0.608 57.538 58.200 -0.090 0.000 1.050 302 S CB 0.807 64.019 63.200 0.019 0.000 1.012 302 S HN 0.296 nan 8.310 nan 0.000 0.511 303 W N 2.570 123.877 121.300 0.012 0.000 2.368 303 W HA 0.318 4.978 4.660 0.000 0.000 0.316 303 W C 0.071 176.575 176.519 -0.025 0.000 1.375 303 W CA -0.536 56.812 57.345 0.005 0.000 1.261 303 W CB 0.087 29.554 29.460 0.011 0.000 1.298 303 W HN 0.336 nan 8.180 nan 0.000 0.539 304 L N 5.702 127.028 121.223 0.171 0.000 2.477 304 L HA 0.117 4.457 4.340 0.000 0.000 0.272 304 L C -0.068 176.814 176.870 0.020 0.000 1.157 304 L CA 0.194 55.034 54.840 0.000 0.000 0.889 304 L CB -0.162 41.830 42.059 -0.111 0.000 1.158 304 L HN 0.301 nan 8.230 nan 0.000 0.473 305 K N 6.616 126.999 120.400 -0.028 0.000 2.274 305 K HA 0.526 4.846 4.320 0.000 0.000 0.262 305 K C -0.669 175.865 176.600 -0.111 0.000 0.961 305 K CA -0.579 55.668 56.287 -0.067 0.000 0.833 305 K CB 1.815 34.292 32.500 -0.039 0.000 1.102 305 K HN 0.512 nan 8.250 nan 0.000 0.436 306 I N 0.000 120.464 120.570 -0.177 0.000 2.984 306 I HA 0.000 4.170 4.170 0.000 0.000 0.288 306 I CA 0.000 61.195 61.300 -0.175 0.000 1.566 306 I CB 0.000 37.809 38.000 -0.319 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494