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 3iih_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.234 58.200 0.057 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 Q N 1.201 121.017 119.800 0.026 0.000 2.230 3 Q HA -0.061 4.273 4.340 -0.008 0.000 0.202 3 Q C 1.975 177.979 176.000 0.006 0.000 0.963 3 Q CA 1.791 57.602 55.803 0.013 0.000 0.866 3 Q CB -0.184 28.558 28.738 0.006 0.000 0.931 3 Q HN 0.667 nan 8.270 nan 0.000 0.452 4 S N 0.068 115.775 115.700 0.012 0.000 2.368 4 S HA -0.150 4.315 4.470 -0.008 0.000 0.224 4 S C 1.472 176.059 174.600 -0.022 0.000 1.029 4 S CA 1.458 59.650 58.200 -0.013 0.000 0.988 4 S CB -0.488 62.709 63.200 -0.005 0.000 0.838 4 S HN 0.535 nan 8.310 nan 0.000 0.462 5 N N 0.622 119.346 118.700 0.039 0.000 2.166 5 N HA -0.016 4.719 4.740 -0.008 0.000 0.186 5 N C 2.126 177.684 175.510 0.080 0.000 1.019 5 N CA 0.677 53.779 53.050 0.086 0.000 0.856 5 N CB -0.143 38.456 38.487 0.186 0.000 0.993 5 N HN 0.248 nan 8.380 nan 0.000 0.426 6 R N 1.634 122.166 120.500 0.052 0.000 2.193 6 R HA -0.093 4.242 4.340 -0.008 0.000 0.229 6 R C 1.535 177.828 176.300 -0.012 0.000 1.110 6 R CA 1.146 57.265 56.100 0.031 0.000 0.988 6 R CB -0.050 30.256 30.300 0.010 0.000 0.871 6 R HN 0.442 nan 8.270 nan 0.000 0.458 7 E N -0.255 119.928 120.200 -0.029 0.000 2.166 7 E HA -0.007 4.338 4.350 -0.008 0.000 0.192 7 E C 2.118 178.674 176.600 -0.074 0.000 0.967 7 E CA -0.042 56.320 56.400 -0.064 0.000 0.840 7 E CB 0.127 29.789 29.700 -0.064 0.000 0.795 7 E HN 0.193 nan 8.360 nan 0.000 0.470 8 L N 0.638 121.808 121.223 -0.088 0.000 1.997 8 L HA -0.258 4.077 4.340 -0.008 0.000 0.216 8 L C 2.459 179.352 176.870 0.037 0.000 1.074 8 L CA 1.238 56.005 54.840 -0.121 0.000 0.763 8 L CB -0.304 41.619 42.059 -0.227 0.000 0.890 8 L HN 0.125 nan 8.230 nan 0.000 0.434 9 V N -1.041 118.972 119.914 0.166 0.000 2.343 9 V HA -0.261 3.854 4.120 -0.008 0.000 0.247 9 V C 2.318 178.485 176.094 0.122 0.000 1.051 9 V CA 1.568 64.036 62.300 0.281 0.000 1.036 9 V CB -0.033 31.927 31.823 0.227 0.000 0.654 9 V HN 0.225 nan 8.190 nan 0.000 0.451 10 V N 0.191 120.058 119.914 -0.079 0.000 2.358 10 V HA -0.290 3.825 4.120 -0.008 0.000 0.246 10 V C 2.205 178.209 176.094 -0.151 0.000 1.047 10 V CA 2.407 64.496 62.300 -0.352 0.000 1.035 10 V CB -0.651 30.862 31.823 -0.517 0.000 0.658 10 V HN 0.680 nan 8.190 nan 0.000 0.452 11 D N -0.409 119.956 120.400 -0.057 0.000 2.108 11 D HA -0.277 4.358 4.640 -0.008 0.000 0.190 11 D C 1.998 178.349 176.300 0.085 0.000 0.995 11 D CA 1.904 55.897 54.000 -0.012 0.000 0.834 11 D CB -0.256 40.513 40.800 -0.052 0.000 0.967 11 D HN 0.308 nan 8.370 nan 0.000 0.446 12 F N 0.523 120.463 119.950 -0.017 0.000 2.087 12 F HA -0.201 4.319 4.527 -0.010 0.000 0.299 12 F C 1.995 177.914 175.800 0.198 0.000 1.100 12 F CA 1.524 59.559 58.000 0.058 0.000 1.226 12 F CB -0.274 38.727 39.000 0.001 0.000 0.983 12 F HN 0.050 nan 8.300 nan 0.000 0.479 13 L N -0.949 120.510 121.223 0.394 0.000 2.056 13 L HA -0.224 4.111 4.340 -0.008 0.000 0.207 13 L C 2.534 179.586 176.870 0.304 0.000 1.078 13 L CA 1.343 56.401 54.840 0.363 0.000 0.749 13 L CB -1.008 41.321 42.059 0.450 0.000 0.901 13 L HN 0.044 nan 8.230 nan 0.000 0.433 14 S N -0.888 115.026 115.700 0.356 0.000 2.359 14 S HA -0.268 4.196 4.470 -0.008 0.000 0.224 14 S C 1.919 176.575 174.600 0.094 0.000 1.035 14 S CA 1.568 59.956 58.200 0.312 0.000 1.018 14 S CB -0.521 62.817 63.200 0.230 0.000 0.876 14 S HN 0.425 nan 8.310 nan 0.000 0.448 15 Y N 2.447 122.677 120.300 -0.116 0.000 2.151 15 Y HA -0.247 4.297 4.550 -0.009 0.000 0.284 15 Y C 2.293 178.081 175.900 -0.188 0.000 1.166 15 Y CA 2.082 60.055 58.100 -0.211 0.000 1.163 15 Y CB -0.298 37.984 38.460 -0.297 0.000 0.974 15 Y HN 0.033 nan 8.280 nan 0.000 0.511 16 K N 0.343 120.611 120.400 -0.221 0.000 2.031 16 K HA -0.048 4.267 4.320 -0.008 0.000 0.205 16 K C 2.069 178.629 176.600 -0.066 0.000 1.049 16 K CA 1.677 57.824 56.287 -0.233 0.000 0.939 16 K CB -0.724 31.695 32.500 -0.135 0.000 0.717 16 K HN 0.444 nan 8.250 nan 0.000 0.438 17 L N 0.431 121.690 121.223 0.060 0.000 2.013 17 L HA -0.274 4.061 4.340 -0.008 0.000 0.212 17 L C 2.524 179.544 176.870 0.251 0.000 1.073 17 L CA 1.811 56.769 54.840 0.197 0.000 0.753 17 L CB -0.840 41.356 42.059 0.228 0.000 0.890 17 L HN 0.308 nan 8.230 nan 0.000 0.432 18 S N -0.566 115.228 115.700 0.156 0.000 2.363 18 S HA -0.345 4.120 4.470 -0.008 0.000 0.218 18 S C 2.019 176.607 174.600 -0.021 0.000 1.035 18 S CA 1.990 60.245 58.200 0.091 0.000 1.043 18 S CB -0.372 62.661 63.200 -0.277 0.000 0.986 18 S HN 0.470 nan 8.310 nan 0.000 0.423 19 Q N 0.311 119.987 119.800 -0.206 0.000 2.207 19 Q HA -0.230 4.105 4.340 -0.008 0.000 0.215 19 Q C 1.230 177.178 176.000 -0.087 0.000 1.006 19 Q CA 1.966 57.631 55.803 -0.229 0.000 0.903 19 Q CB -0.142 28.334 28.738 -0.437 0.000 0.947 19 Q HN 0.547 nan 8.270 nan 0.000 0.414 20 K N -1.654 118.748 120.400 0.003 0.000 2.397 20 K HA 0.182 4.497 4.320 -0.008 0.000 0.202 20 K C 0.439 176.975 176.600 -0.107 0.000 1.022 20 K CA 0.430 56.743 56.287 0.045 0.000 1.141 20 K CB 0.914 33.544 32.500 0.217 0.000 0.857 20 K HN 0.405 nan 8.250 nan 0.000 0.514 21 G N 1.336 110.092 108.800 -0.073 0.000 2.160 21 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.244 21 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.244 21 G C -0.337 174.396 174.900 -0.278 0.000 1.022 21 G CA 0.087 45.095 45.100 -0.153 0.000 0.741 21 G HN 0.241 nan 8.290 nan 0.000 0.508 22 Y N 0.039 120.371 120.300 0.053 0.000 2.496 22 Y HA 0.725 5.269 4.550 -0.010 0.000 0.325 22 Y C 1.069 176.998 175.900 0.049 0.000 1.271 22 Y CA -0.246 57.868 58.100 0.024 0.000 1.368 22 Y CB 1.073 39.540 38.460 0.011 0.000 1.415 22 Y HN 0.190 nan 8.280 nan 0.000 0.527 23 S N 0.317 116.084 115.700 0.112 0.000 2.562 23 S HA 0.154 4.619 4.470 -0.008 0.000 0.275 23 S C -0.242 174.320 174.600 -0.063 0.000 1.281 23 S CA -0.709 57.379 58.200 -0.187 0.000 1.045 23 S CB 0.105 63.139 63.200 -0.278 0.000 0.962 23 S HN 0.695 nan 8.310 nan 0.000 0.503 24 W N 2.726 124.021 121.300 -0.009 0.000 3.132 24 W HA 0.447 5.102 4.660 -0.010 0.000 0.364 24 W C 1.020 177.513 176.519 -0.044 0.000 1.129 24 W CA -0.398 56.937 57.345 -0.017 0.000 1.815 24 W CB -0.748 28.770 29.460 0.097 0.000 1.099 24 W HN 0.527 nan 8.180 nan 0.000 0.605 25 S N 1.744 117.186 115.700 -0.430 0.000 2.474 25 S HA -0.212 4.252 4.470 -0.008 0.000 0.235 25 S C 1.904 176.413 174.600 -0.152 0.000 0.997 25 S CA 1.281 59.317 58.200 -0.273 0.000 0.949 25 S CB -0.364 62.651 63.200 -0.309 0.000 0.766 25 S HN 0.510 nan 8.310 nan 0.000 0.517 26 Q N 0.145 119.796 119.800 -0.249 0.000 2.518 26 Q HA 0.073 4.408 4.340 -0.008 0.000 0.217 26 Q C -0.299 175.568 176.000 -0.220 0.000 0.974 26 Q CA 0.510 56.153 55.803 -0.267 0.000 0.971 26 Q CB -0.467 28.059 28.738 -0.354 0.000 0.988 26 Q HN 0.368 nan 8.270 nan 0.000 0.536 82 P HA 0.243 nan 4.420 nan 0.000 0.272 82 P C 0.786 178.077 177.300 -0.015 0.000 1.223 82 P CA -0.006 63.096 63.100 0.004 0.000 0.784 82 P CB 1.061 32.760 31.700 -0.001 0.000 0.923 83 M N 2.550 122.126 119.600 -0.039 0.000 2.117 83 M HA -0.131 4.344 4.480 -0.008 0.000 0.262 83 M C 1.913 178.162 176.300 -0.084 0.000 1.065 83 M CA 2.257 57.506 55.300 -0.085 0.000 1.114 83 M CB -0.989 31.557 32.600 -0.089 0.000 1.361 83 M HN 0.516 nan 8.290 nan 0.000 0.408 84 A N -0.136 122.649 122.820 -0.058 0.000 1.948 84 A HA -0.124 4.191 4.320 -0.008 0.000 0.220 84 A C 2.315 179.871 177.584 -0.047 0.000 1.177 84 A CA 2.191 54.196 52.037 -0.055 0.000 0.636 84 A CB -1.377 17.600 19.000 -0.039 0.000 0.815 84 A HN 0.666 nan 8.150 nan 0.000 0.449 85 A N -0.830 121.975 122.820 -0.025 0.000 1.930 85 A HA 0.138 4.453 4.320 -0.008 0.000 0.215 85 A C 2.204 179.798 177.584 0.017 0.000 1.176 85 A CA 1.444 53.479 52.037 -0.004 0.000 0.632 85 A CB -0.745 18.264 19.000 0.014 0.000 0.819 85 A HN 0.370 nan 8.150 nan 0.000 0.445 86 V N 0.556 120.473 119.914 0.006 0.000 2.261 86 V HA -0.304 3.811 4.120 -0.008 0.000 0.246 86 V C 2.405 178.471 176.094 -0.048 0.000 1.047 86 V CA 2.361 64.670 62.300 0.015 0.000 1.015 86 V CB -0.838 30.880 31.823 -0.174 0.000 0.642 86 V HN 0.527 nan 8.190 nan 0.000 0.446 87 K N -0.282 120.039 120.400 -0.131 0.000 2.074 87 K HA -0.311 4.004 4.320 -0.008 0.000 0.209 87 K C 2.317 178.837 176.600 -0.133 0.000 1.048 87 K CA 2.066 58.262 56.287 -0.152 0.000 0.926 87 K CB -0.246 32.168 32.500 -0.144 0.000 0.713 87 K HN 0.343 nan 8.250 nan 0.000 0.444 88 Q N 0.612 120.356 119.800 -0.093 0.000 2.083 88 Q HA -0.024 4.311 4.340 -0.008 0.000 0.198 88 Q C 1.884 177.854 176.000 -0.050 0.000 0.969 88 Q CA 1.726 57.468 55.803 -0.102 0.000 0.838 88 Q CB -0.289 28.410 28.738 -0.065 0.000 0.900 88 Q HN 0.299 nan 8.270 nan 0.000 0.436 89 A N 0.152 122.988 122.820 0.026 0.000 1.917 89 A HA -0.187 4.128 4.320 -0.008 0.000 0.219 89 A C 2.028 179.718 177.584 0.176 0.000 1.182 89 A CA 1.659 53.747 52.037 0.086 0.000 0.633 89 A CB -0.874 18.186 19.000 0.100 0.000 0.819 89 A HN 0.441 nan 8.150 nan 0.000 0.448 90 L N -0.395 120.955 121.223 0.210 0.000 2.056 90 L HA -0.086 4.248 4.340 -0.008 0.000 0.207 90 L C 2.571 179.531 176.870 0.151 0.000 1.078 90 L CA 1.785 56.711 54.840 0.143 0.000 0.749 90 L CB -0.519 41.422 42.059 -0.197 0.000 0.901 90 L HN 0.352 nan 8.230 nan 0.000 0.433 91 R N -0.494 119.959 120.500 -0.079 0.000 2.083 91 R HA -0.206 4.129 4.340 -0.008 0.000 0.237 91 R C 2.150 178.424 176.300 -0.045 0.000 1.137 91 R CA 1.962 57.818 56.100 -0.406 0.000 0.951 91 R CB -0.484 29.078 30.300 -1.231 0.000 0.851 91 R HN 0.483 nan 8.270 nan 0.000 0.434 92 E N 0.419 120.621 120.200 0.004 0.000 2.051 92 E HA -0.169 4.176 4.350 -0.008 0.000 0.192 92 E C 2.136 178.868 176.600 0.220 0.000 0.991 92 E CA 1.035 57.505 56.400 0.115 0.000 0.799 92 E CB -0.155 29.595 29.700 0.083 0.000 0.748 92 E HN 0.375 nan 8.360 nan 0.000 0.449 93 A N 1.364 124.329 122.820 0.241 0.000 1.884 93 A HA -0.241 4.074 4.320 -0.008 0.000 0.219 93 A C 2.442 180.258 177.584 0.388 0.000 1.197 93 A CA 2.198 54.417 52.037 0.302 0.000 0.637 93 A CB -1.617 17.452 19.000 0.115 0.000 0.827 93 A HN 0.400 nan 8.150 nan 0.000 0.450 94 G N -0.278 108.791 108.800 0.448 0.000 2.553 94 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.218 94 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.218 94 G C 1.179 176.398 174.900 0.532 0.000 1.195 94 G CA 1.409 46.871 45.100 0.602 0.000 0.779 94 G HN 0.492 nan 8.290 nan 0.000 0.577 95 D N 0.287 120.934 120.400 0.411 0.000 2.104 95 D HA -0.092 4.543 4.640 -0.008 0.000 0.194 95 D C 2.348 178.819 176.300 0.285 0.000 0.994 95 D CA 1.445 55.635 54.000 0.316 0.000 0.830 95 D CB -0.316 40.641 40.800 0.261 0.000 0.959 95 D HN 0.379 nan 8.370 nan 0.000 0.452 96 E N 0.208 120.585 120.200 0.295 0.000 2.051 96 E HA -0.167 4.178 4.350 -0.008 0.000 0.192 96 E C 1.894 178.669 176.600 0.291 0.000 0.991 96 E CA 0.758 57.309 56.400 0.252 0.000 0.799 96 E CB -0.597 29.258 29.700 0.259 0.000 0.748 96 E HN 0.331 nan 8.360 nan 0.000 0.449 97 F N 1.028 121.133 119.950 0.258 0.000 2.234 97 F HA 0.020 4.548 4.527 0.001 0.000 0.299 97 F C 1.816 177.787 175.800 0.285 0.000 1.087 97 F CA 1.457 59.639 58.000 0.303 0.000 1.340 97 F CB -0.019 39.216 39.000 0.390 0.000 1.031 97 F HN 0.037 nan 8.300 nan 0.000 0.500 98 E N 0.371 120.805 120.200 0.389 0.000 2.285 98 E HA -0.097 4.248 4.350 -0.008 0.000 0.194 98 E C 2.284 178.910 176.600 0.044 0.000 0.997 98 E CA 0.634 57.169 56.400 0.226 0.000 0.845 98 E CB -0.114 29.791 29.700 0.342 0.000 0.782 98 E HN 0.469 nan 8.360 nan 0.000 0.491 99 L N 0.466 121.712 121.223 0.040 0.000 2.027 99 L HA -0.163 4.172 4.340 -0.008 0.000 0.206 99 L C 2.676 179.464 176.870 -0.137 0.000 1.074 99 L CA 1.150 55.977 54.840 -0.021 0.000 0.745 99 L CB -0.169 41.896 42.059 0.011 0.000 0.898 99 L HN 0.063 nan 8.230 nan 0.000 0.433 100 R N -0.641 119.698 120.500 -0.268 0.000 2.115 100 R HA -0.134 4.201 4.340 -0.008 0.000 0.230 100 R C -0.411 175.456 176.300 -0.722 0.000 1.111 100 R CA 1.000 56.779 56.100 -0.535 0.000 0.976 100 R CB 0.148 30.008 30.300 -0.732 0.000 0.870 100 R HN 0.220 nan 8.270 nan 0.000 0.445 101 Y N -0.504 119.577 120.300 -0.364 0.000 2.349 101 Y HA 0.356 4.904 4.550 -0.003 0.000 0.324 101 Y C -0.068 175.664 175.900 -0.280 0.000 1.005 101 Y CA -1.025 56.858 58.100 -0.362 0.000 1.240 101 Y CB 1.688 39.810 38.460 -0.563 0.000 1.117 101 Y HN -0.154 nan 8.280 nan 0.000 0.463 102 R N 0.675 121.150 120.500 -0.041 0.000 2.334 102 R HA 0.212 4.547 4.340 -0.008 0.000 0.220 102 R C 1.477 177.771 176.300 -0.010 0.000 0.917 102 R CA 0.019 56.110 56.100 -0.015 0.000 1.073 102 R CB 0.022 30.318 30.300 -0.006 0.000 1.056 102 R HN 0.501 nan 8.270 nan 0.000 0.506 103 R N 0.818 121.291 120.500 -0.044 0.000 2.235 103 R HA 0.094 4.428 4.340 -0.008 0.000 0.213 103 R C 0.620 176.908 176.300 -0.020 0.000 1.059 103 R CA 0.790 56.867 56.100 -0.038 0.000 0.997 103 R CB -0.057 30.213 30.300 -0.051 0.000 0.884 103 R HN 0.250 nan 8.270 nan 0.000 0.462 104 A N 0.988 123.771 122.820 -0.061 0.000 2.869 104 A HA -0.210 4.105 4.320 -0.008 0.000 0.280 104 A C 0.133 177.904 177.584 0.311 0.000 1.458 104 A CA 0.735 52.839 52.037 0.112 0.000 0.776 104 A CB -2.608 16.500 19.000 0.180 0.000 1.028 104 A HN 0.563 nan 8.150 nan 0.000 0.547 105 F N -1.977 118.078 119.950 0.176 0.000 2.907 105 F HA -0.308 4.217 4.527 -0.002 0.000 0.244 105 F C 1.442 177.343 175.800 0.169 0.000 1.007 105 F CA 0.809 58.921 58.000 0.187 0.000 0.872 105 F CB -2.589 36.636 39.000 0.375 0.000 0.767 105 F HN 0.572 nan 8.300 nan 0.000 0.837 106 S N -0.906 114.923 115.700 0.215 0.000 2.383 106 S HA -0.199 4.266 4.470 -0.008 0.000 0.227 106 S C 1.606 176.291 174.600 0.141 0.000 1.026 106 S CA 1.288 59.583 58.200 0.159 0.000 0.981 106 S CB -0.239 63.017 63.200 0.093 0.000 0.818 106 S HN 0.690 nan 8.310 nan 0.000 0.472 107 D N 2.234 122.705 120.400 0.118 0.000 2.104 107 D HA -0.103 4.532 4.640 -0.008 0.000 0.194 107 D C 1.617 177.980 176.300 0.105 0.000 0.994 107 D CA 0.631 54.681 54.000 0.082 0.000 0.830 107 D CB -0.536 40.295 40.800 0.051 0.000 0.959 107 D HN 0.210 nan 8.370 nan 0.000 0.452 108 L N 0.636 121.961 121.223 0.171 0.000 2.072 108 L HA -0.029 4.305 4.340 -0.008 0.000 0.205 108 L C 2.632 179.684 176.870 0.303 0.000 1.079 108 L CA 1.863 56.808 54.840 0.176 0.000 0.752 108 L CB -1.485 40.627 42.059 0.089 0.000 0.906 108 L HN 0.334 nan 8.230 nan 0.000 0.436 109 T N -4.920 109.852 114.554 0.363 0.000 2.788 109 T HA -0.159 4.186 4.350 -0.008 0.000 0.268 109 T C 2.131 176.947 174.700 0.193 0.000 1.044 109 T CA 1.554 63.810 62.100 0.260 0.000 1.139 109 T CB -0.561 68.410 68.868 0.171 0.000 0.867 109 T HN 0.138 nan 8.240 nan 0.000 0.454 110 S N 1.442 117.228 115.700 0.143 0.000 2.382 110 S HA -0.109 4.356 4.470 -0.008 0.000 0.228 110 S C 2.285 176.910 174.600 0.042 0.000 1.027 110 S CA 1.252 59.494 58.200 0.071 0.000 0.991 110 S CB -0.392 62.828 63.200 0.034 0.000 0.823 110 S HN 0.650 nan 8.310 nan 0.000 0.469 111 Q N -0.030 119.816 119.800 0.077 0.000 2.172 111 Q HA 0.079 4.414 4.340 -0.008 0.000 0.200 111 Q C 2.103 178.197 176.000 0.158 0.000 0.964 111 Q CA 0.700 56.542 55.803 0.065 0.000 0.855 111 Q CB -0.051 28.709 28.738 0.037 0.000 0.918 111 Q HN 0.443 nan 8.270 nan 0.000 0.444 112 L N 0.270 121.626 121.223 0.223 0.000 2.071 112 L HA -0.070 4.265 4.340 -0.008 0.000 0.201 112 L C 0.299 177.414 176.870 0.408 0.000 1.076 112 L CA 0.700 55.702 54.840 0.270 0.000 0.755 112 L CB -0.330 41.893 42.059 0.273 0.000 0.915 112 L HN 0.564 nan 8.230 nan 0.000 0.445 113 H N 0.302 119.434 119.070 0.103 0.000 2.394 113 H HA -0.241 4.310 4.556 -0.009 0.000 0.322 113 H C -0.331 175.049 175.328 0.087 0.000 1.012 113 H CA 0.390 56.488 56.048 0.083 0.000 1.084 113 H CB -2.719 27.081 29.762 0.062 0.000 1.597 113 H HN 0.390 nan 8.280 nan 0.000 0.375 114 I N 2.049 122.658 120.570 0.063 0.000 2.668 114 I HA 0.113 4.278 4.170 -0.008 0.000 0.285 114 I C 0.917 177.026 176.117 -0.014 0.000 1.168 114 I CA 1.180 62.512 61.300 0.053 0.000 1.424 114 I CB 0.416 38.492 38.000 0.126 0.000 1.377 114 I HN 0.802 nan 8.210 nan 0.000 0.560 115 T N 3.818 118.356 114.554 -0.026 0.000 2.888 115 T HA 0.567 4.911 4.350 -0.008 0.000 0.288 115 T C -2.216 172.493 174.700 0.016 0.000 1.063 115 T CA -1.569 60.516 62.100 -0.026 0.000 1.010 115 T CB 1.746 70.578 68.868 -0.060 0.000 1.214 115 T HN 0.322 nan 8.240 nan 0.000 0.533 116 P HA 0.194 nan 4.420 nan 0.000 0.237 116 P C 1.328 178.656 177.300 0.046 0.000 1.178 116 P CA 0.385 63.491 63.100 0.011 0.000 0.766 116 P CB -0.248 31.446 31.700 -0.011 0.000 0.876 117 G N -1.100 107.727 108.800 0.044 0.000 2.880 117 G HA2 -0.038 3.916 3.960 -0.008 0.000 0.209 117 G HA3 -0.038 3.916 3.960 -0.008 0.000 0.209 117 G C 0.379 175.333 174.900 0.090 0.000 1.157 117 G CA 0.126 45.260 45.100 0.057 0.000 0.779 117 G HN 0.167 nan 8.290 nan 0.000 0.539 118 T N 1.905 116.534 114.554 0.126 0.000 2.853 118 T HA 0.486 4.831 4.350 -0.008 0.000 0.298 118 T C 0.524 175.389 174.700 0.276 0.000 0.978 118 T CA 0.106 62.310 62.100 0.172 0.000 1.152 118 T CB 1.356 70.365 68.868 0.234 0.000 0.914 118 T HN 0.316 nan 8.240 nan 0.000 0.539 119 A N 2.900 125.787 122.820 0.112 0.000 2.293 119 A HA 0.462 4.777 4.320 -0.008 0.000 0.302 119 A C 0.980 178.395 177.584 -0.280 0.000 1.119 119 A CA -0.770 51.308 52.037 0.069 0.000 0.823 119 A CB 0.132 19.162 19.000 0.049 0.000 1.097 119 A HN 0.928 nan 8.150 nan 0.000 0.491 120 Y N 0.756 120.750 120.300 -0.509 0.000 2.181 120 Y HA -0.321 4.224 4.550 -0.009 0.000 0.284 120 Y C 2.099 177.729 175.900 -0.451 0.000 1.179 120 Y CA 2.867 60.372 58.100 -0.992 0.000 1.179 120 Y CB -0.257 37.862 38.460 -0.568 0.000 0.973 120 Y HN 0.771 nan 8.280 nan 0.000 0.519 121 Q N -0.192 119.386 119.800 -0.370 0.000 2.226 121 Q HA -0.138 4.197 4.340 -0.008 0.000 0.204 121 Q C 2.429 178.254 176.000 -0.291 0.000 0.975 121 Q CA 1.896 57.506 55.803 -0.322 0.000 0.866 121 Q CB -0.284 28.391 28.738 -0.104 0.000 0.915 121 Q HN 0.479 nan 8.270 nan 0.000 0.440 122 S N -0.235 115.318 115.700 -0.244 0.000 2.371 122 S HA -0.073 4.392 4.470 -0.008 0.000 0.224 122 S C 1.496 176.008 174.600 -0.147 0.000 1.029 122 S CA 0.719 58.832 58.200 -0.145 0.000 0.978 122 S CB -0.387 62.770 63.200 -0.072 0.000 0.833 122 S HN 0.469 nan 8.310 nan 0.000 0.466 123 F N 2.728 122.424 119.950 -0.424 0.000 2.069 123 F HA -0.167 4.355 4.527 -0.009 0.000 0.298 123 F C 2.422 178.046 175.800 -0.293 0.000 1.113 123 F CA 2.024 59.827 58.000 -0.328 0.000 1.214 123 F CB -0.456 38.204 39.000 -0.567 0.000 0.978 123 F HN 0.230 nan 8.300 nan 0.000 0.474 124 E N -0.127 119.859 120.200 -0.356 0.000 2.097 124 E HA -0.316 4.029 4.350 -0.008 0.000 0.196 124 E C 2.187 178.654 176.600 -0.222 0.000 1.000 124 E CA 1.800 58.037 56.400 -0.272 0.000 0.804 124 E CB -0.324 29.131 29.700 -0.409 0.000 0.740 124 E HN 0.657 nan 8.360 nan 0.000 0.454 125 Q N -0.239 119.427 119.800 -0.222 0.000 2.124 125 Q HA -0.137 4.197 4.340 -0.008 0.000 0.202 125 Q C 2.309 178.192 176.000 -0.195 0.000 0.977 125 Q CA 1.619 57.321 55.803 -0.169 0.000 0.850 125 Q CB 0.199 28.861 28.738 -0.126 0.000 0.901 125 Q HN 0.252 nan 8.270 nan 0.000 0.429 126 V N -0.208 119.556 119.914 -0.249 0.000 2.283 126 V HA -0.194 3.921 4.120 -0.008 0.000 0.243 126 V C 2.210 178.028 176.094 -0.460 0.000 1.039 126 V CA 1.323 63.452 62.300 -0.287 0.000 1.016 126 V CB -0.474 31.232 31.823 -0.194 0.000 0.650 126 V HN 0.162 nan 8.190 nan 0.000 0.449 127 V N 0.847 120.383 119.914 -0.630 0.000 2.469 127 V HA -0.268 3.847 4.120 -0.008 0.000 0.251 127 V C 2.350 178.267 176.094 -0.295 0.000 1.064 127 V CA 2.052 63.936 62.300 -0.692 0.000 1.066 127 V CB -1.129 30.070 31.823 -1.039 0.000 0.667 127 V HN 0.537 nan 8.190 nan 0.000 0.461 128 N N 0.412 119.024 118.700 -0.147 0.000 2.091 128 N HA -0.232 4.503 4.740 -0.008 0.000 0.193 128 N C 1.824 177.300 175.510 -0.058 0.000 1.021 128 N CA 1.674 54.725 53.050 0.001 0.000 0.862 128 N CB -0.408 38.029 38.487 -0.083 0.000 1.018 128 N HN 0.578 nan 8.380 nan 0.000 0.429 129 E N -0.258 119.835 120.200 -0.178 0.000 2.208 129 E HA -0.165 4.180 4.350 -0.008 0.000 0.202 129 E C 1.505 177.949 176.600 -0.259 0.000 1.014 129 E CA 0.694 56.975 56.400 -0.198 0.000 0.819 129 E CB -0.144 29.416 29.700 -0.233 0.000 0.735 129 E HN 0.134 nan 8.360 nan 0.000 0.469 130 L N -0.915 120.056 121.223 -0.420 0.000 2.201 130 L HA -0.091 4.244 4.340 -0.008 0.000 0.212 130 L C 0.915 177.349 176.870 -0.728 0.000 1.105 130 L CA 1.526 55.959 54.840 -0.678 0.000 0.775 130 L CB -0.269 41.130 42.059 -1.100 0.000 0.913 130 L HN 0.172 nan 8.230 nan 0.000 0.440 131 F N -2.201 117.644 119.950 -0.176 0.000 2.772 131 F HA 0.238 4.761 4.527 -0.006 0.000 0.302 131 F C 1.728 177.440 175.800 -0.147 0.000 1.136 131 F CA -0.477 57.419 58.000 -0.173 0.000 1.322 131 F CB -0.241 38.646 39.000 -0.188 0.000 0.967 131 F HN -0.199 nan 8.300 nan 0.000 0.513 132 R N 0.962 121.446 120.500 -0.026 0.000 2.134 132 R HA -0.176 4.159 4.340 -0.008 0.000 0.248 132 R C 0.792 177.077 176.300 -0.024 0.000 1.143 132 R CA 1.646 57.725 56.100 -0.035 0.000 0.957 132 R CB -0.623 29.641 30.300 -0.060 0.000 0.867 132 R HN 0.211 nan 8.270 nan 0.000 0.441 133 D N -0.388 119.994 120.400 -0.029 0.000 2.491 133 D HA 0.273 4.908 4.640 -0.008 0.000 0.228 133 D C 0.474 176.758 176.300 -0.027 0.000 1.183 133 D CA 0.774 54.759 54.000 -0.025 0.000 0.827 133 D CB 0.205 40.990 40.800 -0.026 0.000 0.989 133 D HN 0.328 nan 8.370 nan 0.000 0.494 134 G N -0.081 108.706 108.800 -0.021 0.000 2.710 134 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.668 134 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.668 134 G C -0.305 174.522 174.900 -0.122 0.000 1.320 134 G CA -0.791 44.268 45.100 -0.068 0.000 0.860 134 G HN 0.094 nan 8.290 nan 0.000 0.538 135 V N 1.209 120.882 119.914 -0.402 0.000 2.953 135 V HA 0.666 4.781 4.120 -0.008 0.000 0.304 135 V C 0.513 175.956 176.094 -1.085 0.000 1.073 135 V CA -0.232 61.606 62.300 -0.770 0.000 1.064 135 V CB 1.621 32.691 31.823 -1.256 0.000 1.047 135 V HN 0.917 nan 8.190 nan 0.000 0.478 136 N N 0.179 118.307 118.700 -0.954 0.000 2.484 136 N HA 0.314 5.049 4.740 -0.008 0.000 0.269 136 N C 0.002 175.261 175.510 -0.417 0.000 1.237 136 N CA -0.722 51.948 53.050 -0.633 0.000 0.838 136 N CB 1.362 39.764 38.487 -0.141 0.000 1.593 136 N HN 0.616 nan 8.380 nan 0.000 0.485 137 W N 0.907 122.260 121.300 0.089 0.000 2.317 137 W HA -0.085 4.569 4.660 -0.010 0.000 0.318 137 W C 2.139 178.853 176.519 0.325 0.000 1.227 137 W CA 1.181 58.744 57.345 0.363 0.000 1.269 137 W CB -0.336 29.493 29.460 0.614 0.000 1.155 137 W HN 0.758 nan 8.180 nan 0.000 0.484 138 G N 0.336 109.459 108.800 0.538 0.000 2.446 138 G HA2 -0.270 3.684 3.960 -0.008 0.000 0.217 138 G HA3 -0.270 3.684 3.960 -0.008 0.000 0.217 138 G C 1.429 176.450 174.900 0.202 0.000 1.168 138 G CA 1.140 46.489 45.100 0.415 0.000 0.771 138 G HN 0.198 nan 8.290 nan 0.000 0.551 139 R N -0.235 120.318 120.500 0.089 0.000 2.096 139 R HA 0.071 4.406 4.340 -0.008 0.000 0.235 139 R C 2.560 178.887 176.300 0.045 0.000 1.127 139 R CA 0.925 56.980 56.100 -0.075 0.000 0.968 139 R CB -0.367 29.809 30.300 -0.207 0.000 0.861 139 R HN 0.383 nan 8.270 nan 0.000 0.440 140 I N 0.050 120.749 120.570 0.214 0.000 2.286 140 I HA -0.273 3.892 4.170 -0.008 0.000 0.248 140 I C 2.086 178.448 176.117 0.409 0.000 1.115 140 I CA 1.123 62.629 61.300 0.342 0.000 1.392 140 I CB -0.114 38.081 38.000 0.324 0.000 1.065 140 I HN -0.009 nan 8.210 nan 0.000 0.418 141 V N 0.747 120.815 119.914 0.257 0.000 2.427 141 V HA -0.274 3.841 4.120 -0.008 0.000 0.248 141 V C 2.596 178.597 176.094 -0.155 0.000 1.051 141 V CA 1.935 64.303 62.300 0.114 0.000 1.048 141 V CB -0.856 31.011 31.823 0.072 0.000 0.666 141 V HN 0.502 nan 8.190 nan 0.000 0.456 142 A N -0.525 122.104 122.820 -0.320 0.000 1.968 142 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 142 A C 2.064 179.548 177.584 -0.167 0.000 1.169 142 A CA 1.610 53.374 52.037 -0.455 0.000 0.638 142 A CB -0.629 18.224 19.000 -0.246 0.000 0.812 142 A HN 0.570 nan 8.150 nan 0.000 0.446 143 F N -0.271 119.535 119.950 -0.240 0.000 2.134 143 F HA -0.122 4.400 4.527 -0.008 0.000 0.299 143 F C 1.739 177.384 175.800 -0.257 0.000 1.097 143 F CA 1.469 59.319 58.000 -0.251 0.000 1.264 143 F CB -0.398 38.539 39.000 -0.104 0.000 1.001 143 F HN 0.187 nan 8.300 nan 0.000 0.479 144 F N 0.673 120.382 119.950 -0.402 0.000 2.113 144 F HA -0.147 4.375 4.527 -0.010 0.000 0.297 144 F C 2.753 178.293 175.800 -0.434 0.000 1.103 144 F CA 1.779 59.346 58.000 -0.721 0.000 1.248 144 F CB -1.208 37.144 39.000 -1.081 0.000 0.999 144 F HN -0.104 nan 8.300 nan 0.000 0.475 145 S N 0.212 115.943 115.700 0.052 0.000 2.365 145 S HA -0.262 4.202 4.470 -0.008 0.000 0.225 145 S C 1.889 176.611 174.600 0.204 0.000 1.039 145 S CA 1.575 60.007 58.200 0.388 0.000 1.033 145 S CB -0.905 62.659 63.200 0.607 0.000 0.887 145 S HN 0.375 nan 8.310 nan 0.000 0.447 146 F N 2.563 122.277 119.950 -0.392 0.000 2.069 146 F HA -0.096 4.424 4.527 -0.011 0.000 0.298 146 F C 2.348 177.969 175.800 -0.298 0.000 1.113 146 F CA 1.444 58.993 58.000 -0.751 0.000 1.214 146 F CB -1.155 37.115 39.000 -1.217 0.000 0.978 146 F HN 0.213 nan 8.300 nan 0.000 0.474 147 G N -0.326 108.257 108.800 -0.361 0.000 2.529 147 G HA2 -0.305 3.649 3.960 -0.008 0.000 0.219 147 G HA3 -0.305 3.649 3.960 -0.008 0.000 0.219 147 G C 1.962 176.807 174.900 -0.092 0.000 1.177 147 G CA 0.941 45.897 45.100 -0.239 0.000 0.773 147 G HN 0.679 nan 8.290 nan 0.000 0.573 148 G N 1.102 109.969 108.800 0.112 0.000 2.469 148 G HA2 -0.021 3.934 3.960 -0.008 0.000 0.219 148 G HA3 -0.021 3.934 3.960 -0.008 0.000 0.219 148 G C 2.080 177.012 174.900 0.054 0.000 1.150 148 G CA 1.716 46.929 45.100 0.188 0.000 0.763 148 G HN 0.755 nan 8.290 nan 0.000 0.561 149 A N 0.115 122.955 122.820 0.033 0.000 1.902 149 A HA 0.072 4.386 4.320 -0.008 0.000 0.217 149 A C 2.364 179.883 177.584 -0.109 0.000 1.181 149 A CA 1.602 53.650 52.037 0.018 0.000 0.623 149 A CB -0.429 18.650 19.000 0.132 0.000 0.818 149 A HN 0.343 nan 8.150 nan 0.000 0.443 150 L N -0.266 120.803 121.223 -0.256 0.000 2.017 150 L HA -0.163 4.171 4.340 -0.008 0.000 0.208 150 L C 2.649 179.427 176.870 -0.153 0.000 1.073 150 L CA 1.651 56.344 54.840 -0.245 0.000 0.745 150 L CB -1.058 40.786 42.059 -0.358 0.000 0.894 150 L HN 0.525 nan 8.230 nan 0.000 0.432 151 C N -1.908 117.312 119.300 -0.134 0.000 2.393 151 C HA -0.198 4.257 4.460 -0.008 0.000 0.276 151 C C 2.756 177.617 174.990 -0.216 0.000 1.215 151 C CA 1.046 59.980 59.018 -0.140 0.000 1.743 151 C CB -0.922 26.773 27.740 -0.075 0.000 2.044 151 C HN 0.432 nan 8.230 nan 0.000 0.464 152 V N 0.723 120.500 119.914 -0.227 0.000 2.255 152 V HA -0.282 3.833 4.120 -0.008 0.000 0.247 152 V C 2.486 178.391 176.094 -0.315 0.000 1.051 152 V CA 2.460 64.518 62.300 -0.402 0.000 1.018 152 V CB -0.849 30.834 31.823 -0.234 0.000 0.641 152 V HN 0.654 nan 8.190 nan 0.000 0.445 153 E N -0.018 120.087 120.200 -0.158 0.000 2.160 153 E HA -0.220 4.124 4.350 -0.008 0.000 0.195 153 E C 2.237 178.779 176.600 -0.096 0.000 0.991 153 E CA 1.653 58.000 56.400 -0.088 0.000 0.810 153 E CB -0.077 29.598 29.700 -0.042 0.000 0.742 153 E HN 0.645 nan 8.360 nan 0.000 0.466 154 S N -0.036 115.587 115.700 -0.128 0.000 2.355 154 S HA -0.128 4.337 4.470 -0.008 0.000 0.222 154 S C 2.062 176.586 174.600 -0.127 0.000 1.031 154 S CA 1.206 59.337 58.200 -0.116 0.000 0.993 154 S CB -0.185 62.933 63.200 -0.136 0.000 0.859 154 S HN 0.168 nan 8.310 nan 0.000 0.453 155 V N 2.628 122.425 119.914 -0.195 0.000 2.343 155 V HA -0.177 3.938 4.120 -0.008 0.000 0.247 155 V C 2.011 178.053 176.094 -0.086 0.000 1.051 155 V CA 1.754 63.948 62.300 -0.178 0.000 1.036 155 V CB -0.810 30.829 31.823 -0.306 0.000 0.654 155 V HN 0.336 nan 8.190 nan 0.000 0.451 156 D N 0.232 120.574 120.400 -0.096 0.000 2.271 156 D HA -0.149 4.486 4.640 -0.008 0.000 0.207 156 D C 1.822 178.128 176.300 0.010 0.000 0.983 156 D CA 1.222 55.230 54.000 0.014 0.000 0.878 156 D CB -0.157 40.656 40.800 0.021 0.000 0.920 156 D HN 0.456 nan 8.370 nan 0.000 0.479 157 K N 0.573 120.963 120.400 -0.017 0.000 2.493 157 K HA 0.049 4.364 4.320 -0.008 0.000 0.207 157 K C -0.272 176.320 176.600 -0.014 0.000 1.033 157 K CA -0.178 56.105 56.287 -0.007 0.000 1.161 157 K CB 0.825 33.320 32.500 -0.008 0.000 0.873 157 K HN -0.179 nan 8.250 nan 0.000 0.491 158 E N 0.434 120.623 120.200 -0.018 0.000 2.228 158 E HA -0.233 4.112 4.350 -0.008 0.000 0.213 158 E C -0.448 176.130 176.600 -0.037 0.000 1.282 158 E CA 1.058 57.444 56.400 -0.024 0.000 0.707 158 E CB -1.066 28.625 29.700 -0.014 0.000 1.150 158 E HN 0.447 nan 8.360 nan 0.000 0.362 159 M N 0.432 120.000 119.600 -0.054 0.000 3.402 159 M HA 0.029 4.504 4.480 -0.008 0.000 0.372 159 M C 1.270 177.512 176.300 -0.096 0.000 1.610 159 M CA -0.262 54.998 55.300 -0.066 0.000 0.650 159 M CB 0.793 33.357 32.600 -0.059 0.000 1.421 159 M HN -0.050 nan 8.290 nan 0.000 0.493 160 Q N -0.036 119.703 119.800 -0.101 0.000 2.500 160 Q HA -0.055 4.280 4.340 -0.008 0.000 0.213 160 Q C 1.547 177.457 176.000 -0.150 0.000 0.974 160 Q CA 1.323 57.045 55.803 -0.135 0.000 0.918 160 Q CB -0.987 27.674 28.738 -0.128 0.000 0.980 160 Q HN 0.650 nan 8.270 nan 0.000 0.505 161 V N -1.794 118.046 119.914 -0.125 0.000 2.626 161 V HA -0.140 3.975 4.120 -0.008 0.000 0.252 161 V C 2.151 178.148 176.094 -0.161 0.000 1.067 161 V CA 0.912 63.136 62.300 -0.126 0.000 1.081 161 V CB -0.782 30.984 31.823 -0.095 0.000 0.686 161 V HN 0.230 nan 8.190 nan 0.000 0.468 162 L N -0.098 121.022 121.223 -0.172 0.000 2.201 162 L HA -0.077 4.257 4.340 -0.008 0.000 0.212 162 L C 2.718 179.428 176.870 -0.268 0.000 1.105 162 L CA 1.217 55.919 54.840 -0.232 0.000 0.775 162 L CB -0.764 41.180 42.059 -0.192 0.000 0.913 162 L HN 0.268 nan 8.230 nan 0.000 0.440 163 V N 0.453 120.232 119.914 -0.224 0.000 2.250 163 V HA -0.368 3.747 4.120 -0.008 0.000 0.253 163 V C 2.683 178.696 176.094 -0.134 0.000 1.065 163 V CA 2.468 64.638 62.300 -0.218 0.000 1.039 163 V CB -0.827 30.808 31.823 -0.314 0.000 0.647 163 V HN 0.688 nan 8.190 nan 0.000 0.446 164 S N -0.742 114.887 115.700 -0.119 0.000 2.461 164 S HA -0.107 4.358 4.470 -0.008 0.000 0.228 164 S C 2.003 176.531 174.600 -0.120 0.000 1.005 164 S CA 0.901 59.136 58.200 0.059 0.000 0.942 164 S CB -0.320 62.940 63.200 0.101 0.000 0.776 164 S HN 0.544 nan 8.310 nan 0.000 0.514 165 R N 0.931 121.242 120.500 -0.316 0.000 2.062 165 R HA 0.120 4.455 4.340 -0.008 0.000 0.231 165 R C 2.166 177.915 176.300 -0.917 0.000 1.136 165 R CA 1.665 57.384 56.100 -0.635 0.000 0.948 165 R CB -0.521 29.318 30.300 -0.768 0.000 0.845 165 R HN 0.459 nan 8.270 nan 0.000 0.430 166 I N 0.763 120.890 120.570 -0.738 0.000 2.194 166 I HA -0.319 3.846 4.170 -0.008 0.000 0.246 166 I C 2.551 178.526 176.117 -0.237 0.000 1.093 166 I CA 1.472 62.459 61.300 -0.522 0.000 1.355 166 I CB -0.372 37.479 38.000 -0.248 0.000 1.046 166 I HN 0.274 nan 8.210 nan 0.000 0.413 167 A N -0.029 122.729 122.820 -0.103 0.000 1.883 167 A HA -0.224 4.091 4.320 -0.008 0.000 0.217 167 A C 2.499 180.086 177.584 0.004 0.000 1.186 167 A CA 2.387 54.440 52.037 0.026 0.000 0.624 167 A CB -0.823 18.257 19.000 0.134 0.000 0.822 167 A HN 0.407 nan 8.150 nan 0.000 0.444 168 S N -1.295 114.363 115.700 -0.069 0.000 2.355 168 S HA -0.163 4.302 4.470 -0.008 0.000 0.222 168 S C 1.652 176.326 174.600 0.122 0.000 1.031 168 S CA 1.200 59.395 58.200 -0.007 0.000 0.993 168 S CB -0.458 62.709 63.200 -0.055 0.000 0.859 168 S HN 0.754 nan 8.310 nan 0.000 0.453 169 W N 1.927 123.163 121.300 -0.106 0.000 2.318 169 W HA -0.006 4.648 4.660 -0.010 0.000 0.313 169 W C 2.378 178.998 176.519 0.168 0.000 1.221 169 W CA 0.481 57.772 57.345 -0.091 0.000 1.266 169 W CB -1.364 27.731 29.460 -0.608 0.000 1.150 169 W HN 0.318 nan 8.180 nan 0.000 0.496 170 M N -0.317 119.500 119.600 0.362 0.000 2.149 170 M HA -0.187 4.288 4.480 -0.008 0.000 0.261 170 M C 2.245 178.872 176.300 0.545 0.000 1.064 170 M CA 2.167 57.792 55.300 0.541 0.000 1.102 170 M CB -0.765 31.954 32.600 0.199 0.000 1.369 170 M HN -0.022 nan 8.290 nan 0.000 0.408 171 A N -0.492 122.522 122.820 0.322 0.000 1.929 171 A HA -0.093 4.222 4.320 -0.008 0.000 0.216 171 A C 2.133 179.845 177.584 0.212 0.000 1.176 171 A CA 1.812 53.996 52.037 0.245 0.000 0.628 171 A CB -0.943 18.143 19.000 0.144 0.000 0.816 171 A HN 0.416 nan 8.150 nan 0.000 0.444 172 T N -1.375 113.294 114.554 0.191 0.000 2.684 172 T HA -0.196 4.149 4.350 -0.008 0.000 0.267 172 T C 1.792 176.615 174.700 0.204 0.000 1.036 172 T CA 1.834 63.991 62.100 0.096 0.000 1.148 172 T CB -0.449 68.349 68.868 -0.117 0.000 0.863 172 T HN 0.542 nan 8.240 nan 0.000 0.436 173 Y N 1.431 121.930 120.300 0.333 0.000 2.145 173 Y HA -0.114 4.432 4.550 -0.007 0.000 0.286 173 Y C 2.208 178.146 175.900 0.063 0.000 1.145 173 Y CA 1.100 59.416 58.100 0.360 0.000 1.148 173 Y CB -0.531 38.254 38.460 0.542 0.000 0.981 173 Y HN 0.107 nan 8.280 nan 0.000 0.507 174 L N 0.813 122.184 121.223 0.247 0.000 2.012 174 L HA -0.267 4.068 4.340 -0.008 0.000 0.210 174 L C 1.697 178.576 176.870 0.014 0.000 1.073 174 L CA 2.453 57.322 54.840 0.049 0.000 0.748 174 L CB -1.178 41.007 42.059 0.211 0.000 0.891 174 L HN 0.283 nan 8.230 nan 0.000 0.431 175 N N -1.043 117.689 118.700 0.052 0.000 2.289 175 N HA -0.195 4.539 4.740 -0.008 0.000 0.184 175 N C 1.242 176.692 175.510 -0.101 0.000 1.016 175 N CA 1.111 54.162 53.050 0.003 0.000 0.872 175 N CB -0.050 38.448 38.487 0.019 0.000 0.973 175 N HN 0.561 nan 8.380 nan 0.000 0.433 176 D N -0.421 119.861 120.400 -0.196 0.000 2.468 176 D HA -0.027 4.608 4.640 -0.008 0.000 0.243 176 D C 1.544 177.525 176.300 -0.531 0.000 0.994 176 D CA 1.077 54.853 54.000 -0.374 0.000 0.932 176 D CB 0.076 40.614 40.800 -0.437 0.000 1.078 176 D HN 0.197 nan 8.370 nan 0.000 0.473 177 H N -0.937 117.873 119.070 -0.434 0.000 2.582 177 H HA 0.193 4.744 4.556 -0.008 0.000 0.269 177 H C 1.153 176.184 175.328 -0.494 0.000 0.962 177 H CA 0.337 56.054 56.048 -0.551 0.000 1.230 177 H CB 1.116 30.280 29.762 -0.997 0.000 1.445 177 H HN 0.169 nan 8.280 nan 0.000 0.528 178 L N 0.272 121.307 121.223 -0.313 0.000 2.467 178 L HA 0.069 4.404 4.340 -0.008 0.000 0.213 178 L C 2.376 179.156 176.870 -0.151 0.000 1.053 178 L CA 0.768 55.425 54.840 -0.306 0.000 0.847 178 L CB -0.378 41.457 42.059 -0.373 0.000 1.075 178 L HN 0.001 nan 8.230 nan 0.000 0.479 179 E N 0.552 120.692 120.200 -0.100 0.000 2.085 179 E HA -0.173 4.172 4.350 -0.008 0.000 0.194 179 E C -0.751 175.804 176.600 -0.075 0.000 0.994 179 E CA 1.692 58.059 56.400 -0.056 0.000 0.801 179 E CB -1.082 28.618 29.700 0.000 0.000 0.743 179 E HN 0.213 nan 8.360 nan 0.000 0.453 180 P HA -0.130 nan 4.420 nan 0.000 0.216 180 P C 0.816 178.083 177.300 -0.054 0.000 1.150 180 P CA 1.472 64.531 63.100 -0.069 0.000 0.837 180 P CB -0.229 31.427 31.700 -0.073 0.000 0.786 181 W N -0.438 120.716 121.300 -0.243 0.000 2.494 181 W HA 0.042 4.697 4.660 -0.008 0.000 0.286 181 W C 1.913 178.233 176.519 -0.332 0.000 1.218 181 W CA 0.526 57.707 57.345 -0.273 0.000 1.313 181 W CB -0.571 28.700 29.460 -0.316 0.000 1.105 181 W HN -0.242 nan 8.180 nan 0.000 0.561 182 I N 0.998 121.525 120.570 -0.072 0.000 2.091 182 I HA -0.425 3.740 4.170 -0.008 0.000 0.239 182 I C 2.670 178.604 176.117 -0.305 0.000 1.061 182 I CA 1.612 62.740 61.300 -0.287 0.000 1.317 182 I CB -0.753 37.014 38.000 -0.388 0.000 1.031 182 I HN -0.008 nan 8.210 nan 0.000 0.401 183 Q N 0.084 119.759 119.800 -0.208 0.000 2.152 183 Q HA -0.292 4.043 4.340 -0.008 0.000 0.206 183 Q C 2.042 177.928 176.000 -0.189 0.000 0.985 183 Q CA 1.845 57.562 55.803 -0.145 0.000 0.863 183 Q CB -0.472 28.210 28.738 -0.092 0.000 0.904 183 Q HN 0.552 nan 8.270 nan 0.000 0.422 184 E N 0.721 120.744 120.200 -0.296 0.000 2.216 184 E HA -0.052 4.293 4.350 -0.008 0.000 0.192 184 E C 0.424 176.783 176.600 -0.402 0.000 0.988 184 E CA 0.676 56.883 56.400 -0.322 0.000 0.834 184 E CB 0.119 29.608 29.700 -0.352 0.000 0.772 184 E HN 0.278 nan 8.360 nan 0.000 0.479 185 N N -0.207 118.133 118.700 -0.601 0.000 2.546 185 N HA 0.169 4.904 4.740 -0.008 0.000 0.286 185 N C -0.001 175.439 175.510 -0.116 0.000 1.259 185 N CA 0.472 53.214 53.050 -0.513 0.000 0.939 185 N CB 1.189 39.004 38.487 -1.121 0.000 1.243 185 N HN 0.305 nan 8.380 nan 0.000 0.511 186 G N 0.427 109.180 108.800 -0.077 0.000 2.176 186 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.253 186 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.253 186 G C 0.555 175.503 174.900 0.079 0.000 0.979 186 G CA 0.153 45.269 45.100 0.027 0.000 0.641 186 G HN 0.785 nan 8.290 nan 0.000 0.530 187 G N -1.592 107.247 108.800 0.066 0.000 2.750 187 G HA2 -0.152 3.803 3.960 -0.008 0.000 0.228 187 G HA3 -0.152 3.803 3.960 -0.008 0.000 0.228 187 G C 0.609 175.617 174.900 0.180 0.000 1.367 187 G CA 0.513 45.651 45.100 0.063 0.000 0.871 187 G HN 1.011 nan 8.290 nan 0.000 0.560 188 W N -0.207 121.234 121.300 0.236 0.000 2.595 188 W HA 0.140 4.794 4.660 -0.010 0.000 0.257 188 W C 2.226 178.849 176.519 0.173 0.000 1.267 188 W CA 0.692 58.179 57.345 0.236 0.000 1.300 188 W CB 0.013 29.570 29.460 0.162 0.000 1.120 188 W HN 0.579 nan 8.180 nan 0.000 0.618 189 D N -0.232 120.354 120.400 0.311 0.000 2.116 189 D HA -0.186 4.448 4.640 -0.008 0.000 0.193 189 D C 2.063 178.422 176.300 0.098 0.000 0.998 189 D CA 2.204 56.307 54.000 0.173 0.000 0.836 189 D CB -0.816 40.055 40.800 0.119 0.000 0.951 189 D HN 0.031 nan 8.370 nan 0.000 0.449 190 T N 0.124 114.722 114.554 0.072 0.000 2.867 190 T HA -0.109 4.236 4.350 -0.008 0.000 0.268 190 T C 1.677 176.202 174.700 -0.292 0.000 1.057 190 T CA 0.436 62.503 62.100 -0.054 0.000 1.136 190 T CB -0.391 68.513 68.868 0.061 0.000 0.874 190 T HN 0.125 nan 8.240 nan 0.000 0.466 191 F N 2.307 121.974 119.950 -0.472 0.000 2.095 191 F HA -0.142 4.380 4.527 -0.010 0.000 0.298 191 F C 2.146 177.881 175.800 -0.108 0.000 1.104 191 F CA 0.799 58.473 58.000 -0.543 0.000 1.232 191 F CB -0.701 38.238 39.000 -0.101 0.000 0.987 191 F HN -0.086 nan 8.300 nan 0.000 0.475 192 V N 0.876 120.787 119.914 -0.004 0.000 2.233 192 V HA -0.356 3.759 4.120 -0.008 0.000 0.247 192 V C 2.218 178.231 176.094 -0.135 0.000 1.050 192 V CA 2.296 64.564 62.300 -0.054 0.000 1.010 192 V CB -0.901 30.965 31.823 0.071 0.000 0.637 192 V HN 0.277 nan 8.190 nan 0.000 0.444 193 D N 0.022 120.358 120.400 -0.107 0.000 2.170 193 D HA -0.206 4.429 4.640 -0.008 0.000 0.193 193 D C 2.043 178.235 176.300 -0.181 0.000 1.004 193 D CA 1.526 55.457 54.000 -0.115 0.000 0.860 193 D CB -0.236 40.510 40.800 -0.091 0.000 0.931 193 D HN 0.352 nan 8.370 nan 0.000 0.448 194 L N -1.622 119.431 121.223 -0.284 0.000 2.162 194 L HA -0.083 4.252 4.340 -0.008 0.000 0.205 194 L C 1.427 178.009 176.870 -0.480 0.000 1.086 194 L CA 0.914 55.524 54.840 -0.383 0.000 0.778 194 L CB -0.067 41.698 42.059 -0.490 0.000 0.928 194 L HN 0.084 nan 8.230 nan 0.000 0.446 195 Y N -0.960 119.064 120.300 -0.460 0.000 2.563 195 Y HA 0.285 4.829 4.550 -0.011 0.000 0.250 195 Y C 1.455 177.186 175.900 -0.281 0.000 1.126 195 Y CA -0.453 57.404 58.100 -0.406 0.000 1.231 195 Y CB 0.605 38.612 38.460 -0.756 0.000 1.288 195 Y HN -0.017 nan 8.280 nan 0.000 0.537 196 G N 0.000 108.732 108.800 -0.114 0.000 5.446 196 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 196 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 196 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925