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 1wn0_1_A DATA FIRST_RESID 9 DATA SEQUENCE QLNALLSSMF ASGLVDEQFQ QLQMLQEDGG TPGFVAEVVT LFCDDADRII DATA SEQUENCE SELAALLDQP IVDFDKVDAY VHQLKGSSAS VGAQKVKFTC MQFRQLCQDK DATA SEQUENCE NRDGCIMALA VVRNEFYDLR NKFQTMLQLE Q 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.026 176.000 0.043 0.000 1.003 9 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 9 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 10 L N 1.892 123.145 121.223 0.050 0.000 2.046 10 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 10 L C 1.579 178.500 176.870 0.085 0.000 1.077 10 L CA 2.536 57.416 54.840 0.067 0.000 0.747 10 L CB -0.791 41.310 42.059 0.069 0.000 0.896 10 L HN 0.544 nan 8.230 nan 0.000 0.432 11 N N -0.585 118.162 118.700 0.079 0.000 2.137 11 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 11 N C 1.729 177.299 175.510 0.099 0.000 1.017 11 N CA 1.179 54.285 53.050 0.093 0.000 0.859 11 N CB -0.263 38.266 38.487 0.068 0.000 1.002 11 N HN 0.556 nan 8.380 nan 0.000 0.428 12 A N 0.757 123.621 122.820 0.073 0.000 1.935 12 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 12 A C 2.053 179.674 177.584 0.062 0.000 1.178 12 A CA 0.397 52.472 52.037 0.064 0.000 0.640 12 A CB -0.437 18.588 19.000 0.042 0.000 0.825 12 A HN 0.197 nan 8.150 nan 0.000 0.447 13 L N 0.243 121.498 121.223 0.053 0.000 1.989 13 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 13 L C 2.257 179.150 176.870 0.038 0.000 1.071 13 L CA 1.867 56.727 54.840 0.033 0.000 0.749 13 L CB -0.723 41.356 42.059 0.033 0.000 0.890 13 L HN 0.405 nan 8.230 nan 0.000 0.431 14 L N -1.091 120.190 121.223 0.096 0.000 2.012 14 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 14 L C 2.472 179.493 176.870 0.252 0.000 1.073 14 L CA 1.602 56.533 54.840 0.152 0.000 0.748 14 L CB -0.776 41.460 42.059 0.296 0.000 0.891 14 L HN 0.273 nan 8.230 nan 0.000 0.431 15 S N -0.633 115.231 115.700 0.274 0.000 2.382 15 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 15 S C 2.180 176.910 174.600 0.217 0.000 1.027 15 S CA 1.522 59.910 58.200 0.312 0.000 0.991 15 S CB -0.308 62.992 63.200 0.166 0.000 0.823 15 S HN 0.560 nan 8.310 nan 0.000 0.469 16 S N 1.664 117.427 115.700 0.105 0.000 2.383 16 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 16 S C 1.910 176.506 174.600 -0.005 0.000 1.030 16 S CA 1.255 59.480 58.200 0.042 0.000 1.002 16 S CB -0.425 62.780 63.200 0.008 0.000 0.829 16 S HN 0.449 nan 8.310 nan 0.000 0.467 17 M N -0.388 119.167 119.600 -0.075 0.000 2.117 17 M HA 0.030 4.509 4.480 -0.000 0.000 0.262 17 M C 1.820 178.003 176.300 -0.194 0.000 1.065 17 M CA 1.699 56.862 55.300 -0.228 0.000 1.114 17 M CB -0.446 31.914 32.600 -0.401 0.000 1.361 17 M HN 0.395 nan 8.290 nan 0.000 0.408 18 F N -0.321 119.631 119.950 0.003 0.000 2.234 18 F HA 0.000 4.528 4.527 0.000 0.000 0.296 18 F C 2.579 178.381 175.800 0.004 0.000 1.089 18 F CA 0.947 58.960 58.000 0.022 0.000 1.343 18 F CB -0.700 38.334 39.000 0.056 0.000 1.040 18 F HN 0.085 nan 8.300 nan 0.000 0.498 19 A N -0.059 122.892 122.820 0.218 0.000 1.929 19 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 19 A C 2.223 179.843 177.584 0.060 0.000 1.176 19 A CA 1.703 53.812 52.037 0.119 0.000 0.628 19 A CB -1.091 17.965 19.000 0.093 0.000 0.816 19 A HN 0.355 nan 8.150 nan 0.000 0.444 20 S N -1.426 114.293 115.700 0.032 0.000 2.607 20 S HA 0.325 4.795 4.470 -0.000 0.000 0.224 20 S C 1.439 176.030 174.600 -0.016 0.000 0.969 20 S CA 1.087 59.284 58.200 -0.005 0.000 0.927 20 S CB -0.580 62.602 63.200 -0.031 0.000 0.772 20 S HN 1.933 nan 8.310 nan 0.000 0.533 21 G N 1.265 110.068 108.800 0.006 0.000 2.153 21 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 21 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 21 G C 0.575 175.444 174.900 -0.051 0.000 0.994 21 G CA 0.538 45.638 45.100 -0.001 0.000 0.698 21 G HN 0.547 nan 8.290 nan 0.000 0.521 22 L N -0.724 120.431 121.223 -0.115 0.000 2.131 22 L HA 0.103 4.443 4.340 -0.000 0.000 0.210 22 L C 1.575 178.313 176.870 -0.220 0.000 1.092 22 L CA 1.657 56.389 54.840 -0.181 0.000 0.759 22 L CB -0.600 41.294 42.059 -0.275 0.000 0.903 22 L HN 0.540 nan 8.230 nan 0.000 0.435 23 V N -3.007 116.764 119.914 -0.239 0.000 2.735 23 V HA 0.535 4.655 4.120 -0.000 0.000 0.310 23 V C -0.844 175.262 176.094 0.020 0.000 1.061 23 V CA -1.168 61.014 62.300 -0.197 0.000 0.913 23 V CB 1.942 33.475 31.823 -0.483 0.000 1.005 23 V HN 0.143 nan 8.190 nan 0.000 0.428 24 D N 1.947 122.430 120.400 0.138 0.000 2.539 24 D HA 0.267 4.907 4.640 -0.000 0.000 0.280 24 D C 1.078 177.595 176.300 0.361 0.000 1.208 24 D CA 0.114 54.251 54.000 0.229 0.000 1.088 24 D CB 0.592 41.476 40.800 0.139 0.000 1.149 24 D HN 0.772 nan 8.370 nan 0.000 0.596 25 E N -0.970 119.385 120.200 0.258 0.000 2.171 25 E HA -0.391 3.959 4.350 -0.000 0.000 0.197 25 E C 1.836 178.545 176.600 0.182 0.000 0.997 25 E CA 1.744 58.266 56.400 0.203 0.000 0.810 25 E CB -0.378 29.380 29.700 0.098 0.000 0.738 25 E HN 0.513 nan 8.360 nan 0.000 0.467 26 Q N 0.699 120.596 119.800 0.162 0.000 2.061 26 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 26 Q C 1.925 178.018 176.000 0.155 0.000 0.984 26 Q CA 1.954 57.834 55.803 0.129 0.000 0.846 26 Q CB -0.612 28.189 28.738 0.106 0.000 0.902 26 Q HN 0.473 nan 8.270 nan 0.000 0.421 27 F N 0.846 120.867 119.950 0.117 0.000 2.154 27 F HA -0.289 4.238 4.527 -0.000 0.000 0.301 27 F C 2.337 178.258 175.800 0.201 0.000 1.087 27 F CA 2.082 60.150 58.000 0.114 0.000 1.274 27 F CB -0.276 38.752 39.000 0.048 0.000 1.009 27 F HN 0.298 nan 8.300 nan 0.000 0.485 28 Q N 0.322 120.276 119.800 0.258 0.000 2.077 28 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 28 Q C 2.375 178.353 176.000 -0.037 0.000 0.989 28 Q CA 2.273 58.188 55.803 0.186 0.000 0.853 28 Q CB -0.529 28.304 28.738 0.157 0.000 0.907 28 Q HN 0.542 nan 8.270 nan 0.000 0.418 29 Q N -0.352 119.435 119.800 -0.022 0.000 2.124 29 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 29 Q C 2.110 178.063 176.000 -0.078 0.000 0.977 29 Q CA 1.260 57.044 55.803 -0.032 0.000 0.850 29 Q CB -0.139 28.602 28.738 0.005 0.000 0.901 29 Q HN 0.524 nan 8.270 nan 0.000 0.429 30 L N 0.388 121.514 121.223 -0.163 0.000 2.017 30 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 30 L C 2.477 179.203 176.870 -0.240 0.000 1.073 30 L CA 1.292 56.013 54.840 -0.199 0.000 0.745 30 L CB -0.168 41.695 42.059 -0.327 0.000 0.894 30 L HN 0.256 nan 8.230 nan 0.000 0.432 31 Q N -1.095 118.463 119.800 -0.403 0.000 2.245 31 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 31 Q C 1.890 177.827 176.000 -0.105 0.000 0.955 31 Q CA 1.069 56.702 55.803 -0.283 0.000 0.870 31 Q CB 0.016 28.552 28.738 -0.336 0.000 0.945 31 Q HN 0.232 nan 8.270 nan 0.000 0.461 32 M N -0.413 119.136 119.600 -0.085 0.000 2.202 32 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 32 M C 1.401 177.687 176.300 -0.023 0.000 1.063 32 M CA 0.896 56.174 55.300 -0.037 0.000 1.097 32 M CB -0.580 32.001 32.600 -0.031 0.000 1.382 32 M HN 0.210 nan 8.290 nan 0.000 0.413 33 L N -0.565 120.645 121.223 -0.022 0.000 2.017 33 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 33 L C 2.419 179.299 176.870 0.016 0.000 1.073 33 L CA 1.823 56.666 54.840 0.005 0.000 0.745 33 L CB -1.250 40.839 42.059 0.050 0.000 0.894 33 L HN 0.344 nan 8.230 nan 0.000 0.432 34 Q N -0.080 119.727 119.800 0.012 0.000 2.167 34 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 34 Q C 1.971 177.982 176.000 0.019 0.000 0.970 34 Q CA 1.544 57.361 55.803 0.024 0.000 0.855 34 Q CB -0.081 28.668 28.738 0.017 0.000 0.911 34 Q HN 0.541 nan 8.270 nan 0.000 0.438 35 E N 0.733 120.939 120.200 0.010 0.000 2.427 35 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 35 E C -0.207 176.398 176.600 0.009 0.000 1.028 35 E CA 0.430 56.838 56.400 0.013 0.000 0.864 35 E CB 0.041 29.750 29.700 0.014 0.000 0.813 35 E HN 0.477 nan 8.360 nan 0.000 0.514 36 D N -0.481 119.921 120.400 0.004 0.000 2.198 36 D HA 0.048 4.688 4.640 -0.000 0.000 0.245 36 D C 1.108 177.410 176.300 0.003 0.000 1.079 36 D CA -0.198 53.802 54.000 -0.000 0.000 0.854 36 D CB 1.695 42.490 40.800 -0.007 0.000 1.148 36 D HN -0.019 nan 8.370 nan 0.000 0.456 37 G N 3.102 111.904 108.800 0.002 0.000 2.606 37 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 37 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 37 G C 1.201 176.102 174.900 0.002 0.000 1.152 37 G CA 0.998 46.100 45.100 0.003 0.000 0.765 37 G HN 0.656 nan 8.290 nan 0.000 0.595 38 G N -1.394 107.401 108.800 -0.007 0.000 3.181 38 G HA2 0.343 4.303 3.960 -0.000 0.000 0.219 38 G HA3 0.343 4.303 3.960 -0.000 0.000 0.219 38 G C 0.413 175.298 174.900 -0.025 0.000 1.182 38 G CA 0.676 45.766 45.100 -0.016 0.000 0.791 38 G HN 0.318 nan 8.290 nan 0.000 0.537 39 T N 2.723 117.270 114.554 -0.013 0.000 3.585 39 T HA 0.302 4.652 4.350 -0.000 0.000 0.252 39 T C -2.713 172.017 174.700 0.050 0.000 1.382 39 T CA -0.899 61.193 62.100 -0.013 0.000 1.584 39 T CB 1.723 70.557 68.868 -0.056 0.000 0.892 39 T HN 0.057 nan 8.240 nan 0.000 0.671 40 P HA 0.388 nan 4.420 nan 0.000 0.276 40 P C 1.040 178.388 177.300 0.081 0.000 1.230 40 P CA 0.454 63.586 63.100 0.054 0.000 0.776 40 P CB 0.924 32.643 31.700 0.033 0.000 0.888 41 G N 2.304 111.153 108.800 0.082 0.000 2.179 41 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 41 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 41 G C 0.554 175.514 174.900 0.100 0.000 0.977 41 G CA 0.243 45.387 45.100 0.073 0.000 0.641 41 G HN 0.481 nan 8.290 nan 0.000 0.533 42 F N 1.357 121.301 119.950 -0.009 0.000 2.060 42 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 42 F C 2.687 178.476 175.800 -0.017 0.000 1.120 42 F CA 2.425 60.418 58.000 -0.012 0.000 1.205 42 F CB -0.661 38.330 39.000 -0.015 0.000 0.986 42 F HN 0.070 nan 8.300 nan 0.000 0.470 43 V N 0.885 120.801 119.914 0.003 0.000 2.250 43 V HA -0.401 3.719 4.120 -0.000 0.000 0.250 43 V C 2.742 178.749 176.094 -0.146 0.000 1.060 43 V CA 2.202 64.434 62.300 -0.113 0.000 1.030 43 V CB -1.731 30.080 31.823 -0.021 0.000 0.643 43 V HN 0.523 nan 8.190 nan 0.000 0.445 44 A N -0.950 121.827 122.820 -0.072 0.000 1.902 44 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 44 A C 2.302 179.833 177.584 -0.087 0.000 1.181 44 A CA 2.066 54.066 52.037 -0.062 0.000 0.623 44 A CB -0.532 18.460 19.000 -0.014 0.000 0.818 44 A HN 0.648 nan 8.150 nan 0.000 0.443 45 E N -0.359 119.779 120.200 -0.104 0.000 2.072 45 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 45 E C 1.913 178.422 176.600 -0.151 0.000 0.985 45 E CA 1.307 57.646 56.400 -0.102 0.000 0.801 45 E CB -0.083 29.566 29.700 -0.086 0.000 0.750 45 E HN 0.330 nan 8.360 nan 0.000 0.452 46 V N 0.417 120.162 119.914 -0.282 0.000 2.307 46 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 46 V C 2.379 178.389 176.094 -0.140 0.000 1.045 46 V CA 1.329 63.465 62.300 -0.273 0.000 1.024 46 V CB -0.174 31.378 31.823 -0.453 0.000 0.651 46 V HN 0.197 nan 8.190 nan 0.000 0.449 47 V N -0.220 119.587 119.914 -0.179 0.000 2.295 47 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 47 V C 2.578 178.662 176.094 -0.017 0.000 1.049 47 V CA 2.636 64.816 62.300 -0.200 0.000 1.024 47 V CB -0.956 30.627 31.823 -0.400 0.000 0.648 47 V HN 0.614 nan 8.190 nan 0.000 0.447 48 T N 0.551 115.089 114.554 -0.026 0.000 2.720 48 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 48 T C 1.898 176.623 174.700 0.041 0.000 1.037 48 T CA 1.809 63.921 62.100 0.020 0.000 1.144 48 T CB -0.386 68.480 68.868 -0.003 0.000 0.864 48 T HN 0.282 nan 8.240 nan 0.000 0.444 49 L N 0.943 122.180 121.223 0.024 0.000 2.079 49 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 49 L C 1.970 178.888 176.870 0.081 0.000 1.081 49 L CA 1.575 56.433 54.840 0.029 0.000 0.752 49 L CB -0.969 41.093 42.059 0.004 0.000 0.896 49 L HN 0.296 nan 8.230 nan 0.000 0.433 50 F N -0.365 119.577 119.950 -0.014 0.000 2.113 50 F HA -0.223 4.304 4.527 0.000 0.000 0.297 50 F C 2.479 178.349 175.800 0.117 0.000 1.103 50 F CA 1.807 59.830 58.000 0.038 0.000 1.248 50 F CB -1.004 38.037 39.000 0.068 0.000 0.999 50 F HN 0.167 nan 8.300 nan 0.000 0.475 51 C N 1.236 120.524 119.300 -0.019 0.000 2.413 51 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 51 C C 2.470 177.445 174.990 -0.025 0.000 1.248 51 C CA 1.312 60.341 59.018 0.018 0.000 1.742 51 C CB -1.220 26.625 27.740 0.176 0.000 2.017 51 C HN 0.540 nan 8.230 nan 0.000 0.481 52 D N 0.840 121.221 120.400 -0.031 0.000 2.123 52 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 52 D C 1.668 177.906 176.300 -0.103 0.000 0.976 52 D CA 1.198 55.173 54.000 -0.042 0.000 0.831 52 D CB -0.625 40.165 40.800 -0.017 0.000 0.974 52 D HN 0.458 nan 8.370 nan 0.000 0.469 53 D N 1.060 121.389 120.400 -0.119 0.000 2.084 53 D HA -0.095 4.545 4.640 -0.000 0.000 0.194 53 D C 2.109 178.246 176.300 -0.271 0.000 0.990 53 D CA 1.473 55.391 54.000 -0.136 0.000 0.826 53 D CB -0.450 40.308 40.800 -0.070 0.000 0.971 53 D HN 0.106 nan 8.370 nan 0.000 0.453 54 A N 0.763 123.288 122.820 -0.492 0.000 1.917 54 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 54 A C 1.994 179.127 177.584 -0.752 0.000 1.182 54 A CA 2.362 53.911 52.037 -0.813 0.000 0.633 54 A CB -0.853 17.148 19.000 -1.665 0.000 0.819 54 A HN 0.243 nan 8.150 nan 0.000 0.448 55 D N -1.235 118.832 120.400 -0.555 0.000 2.117 55 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 55 D C 2.187 178.388 176.300 -0.165 0.000 0.987 55 D CA 1.486 55.354 54.000 -0.221 0.000 0.829 55 D CB -0.092 40.733 40.800 0.041 0.000 0.961 55 D HN 0.462 nan 8.370 nan 0.000 0.460 56 R N 0.002 120.403 120.500 -0.165 0.000 2.075 56 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 56 R C 2.326 178.504 176.300 -0.204 0.000 1.114 56 R CA 0.832 56.849 56.100 -0.138 0.000 0.972 56 R CB -0.257 29.984 30.300 -0.099 0.000 0.869 56 R HN 0.262 nan 8.270 nan 0.000 0.437 57 I N 0.864 121.299 120.570 -0.226 0.000 2.286 57 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 57 I C 2.241 178.178 176.117 -0.299 0.000 1.115 57 I CA 1.176 62.317 61.300 -0.265 0.000 1.392 57 I CB -0.146 37.756 38.000 -0.164 0.000 1.065 57 I HN 0.203 nan 8.210 nan 0.000 0.418 58 I N 0.211 120.621 120.570 -0.267 0.000 2.163 58 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 58 I C 2.583 178.602 176.117 -0.163 0.000 1.085 58 I CA 1.463 62.636 61.300 -0.211 0.000 1.347 58 I CB -0.334 37.531 38.000 -0.225 0.000 1.044 58 I HN 0.199 nan 8.210 nan 0.000 0.408 59 S N 0.453 116.065 115.700 -0.147 0.000 2.356 59 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 59 S C 1.806 176.300 174.600 -0.177 0.000 1.032 59 S CA 1.384 59.511 58.200 -0.122 0.000 1.005 59 S CB -0.433 62.717 63.200 -0.085 0.000 0.867 59 S HN 0.493 nan 8.310 nan 0.000 0.449 60 E N 1.343 121.371 120.200 -0.286 0.000 2.085 60 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 60 E C 2.052 178.441 176.600 -0.353 0.000 0.994 60 E CA 0.974 57.133 56.400 -0.402 0.000 0.801 60 E CB -0.437 28.790 29.700 -0.788 0.000 0.743 60 E HN 0.392 nan 8.360 nan 0.000 0.453 61 L N 0.692 121.718 121.223 -0.328 0.000 2.079 61 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 61 L C 2.581 179.389 176.870 -0.102 0.000 1.081 61 L CA 1.075 55.804 54.840 -0.184 0.000 0.752 61 L CB -0.474 41.496 42.059 -0.150 0.000 0.896 61 L HN 0.175 nan 8.230 nan 0.000 0.433 62 A N -0.167 122.596 122.820 -0.095 0.000 1.877 62 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 62 A C 2.518 180.069 177.584 -0.056 0.000 1.186 62 A CA 1.744 53.750 52.037 -0.052 0.000 0.620 62 A CB -0.717 18.258 19.000 -0.042 0.000 0.822 62 A HN 0.405 nan 8.150 nan 0.000 0.443 63 A N -0.682 122.091 122.820 -0.078 0.000 1.898 63 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 63 A C 1.992 179.535 177.584 -0.069 0.000 1.181 63 A CA 1.607 53.604 52.037 -0.067 0.000 0.620 63 A CB -0.507 18.449 19.000 -0.074 0.000 0.819 63 A HN 0.372 nan 8.150 nan 0.000 0.442 64 L N -0.280 120.892 121.223 -0.085 0.000 2.046 64 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 64 L C 2.280 179.091 176.870 -0.099 0.000 1.077 64 L CA 1.462 56.255 54.840 -0.079 0.000 0.747 64 L CB -1.294 40.728 42.059 -0.062 0.000 0.896 64 L HN 0.377 nan 8.230 nan 0.000 0.432 65 L N -0.870 120.305 121.223 -0.079 0.000 2.622 65 L HA -0.127 4.213 4.340 -0.000 0.000 0.233 65 L C 1.115 177.956 176.870 -0.049 0.000 1.156 65 L CA 0.464 55.262 54.840 -0.070 0.000 0.866 65 L CB -0.318 41.735 42.059 -0.010 0.000 0.980 65 L HN 0.191 nan 8.230 nan 0.000 0.448 66 D N -1.474 118.899 120.400 -0.046 0.000 2.395 66 D HA 0.022 4.662 4.640 -0.000 0.000 0.213 66 D C 0.610 176.890 176.300 -0.034 0.000 1.110 66 D CA 0.022 54.004 54.000 -0.031 0.000 0.835 66 D CB 0.444 41.230 40.800 -0.023 0.000 0.965 66 D HN 0.036 nan 8.370 nan 0.000 0.505 67 Q N 0.076 119.846 119.800 -0.050 0.000 2.260 67 Q HA 0.250 4.590 4.340 -0.000 0.000 0.238 67 Q C -1.476 174.502 176.000 -0.037 0.000 0.948 67 Q CA -1.673 54.104 55.803 -0.043 0.000 0.895 67 Q CB 0.521 29.226 28.738 -0.055 0.000 1.218 67 Q HN 0.005 nan 8.270 nan 0.000 0.470 68 P HA -0.095 nan 4.420 nan 0.000 0.213 68 P C 0.049 177.343 177.300 -0.010 0.000 1.170 68 P CA 1.287 64.380 63.100 -0.011 0.000 0.902 68 P CB 0.269 31.965 31.700 -0.006 0.000 0.789 69 I N -0.349 120.210 120.570 -0.018 0.000 2.339 69 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 69 I C -0.102 175.970 176.117 -0.076 0.000 0.994 69 I CA -1.173 60.118 61.300 -0.015 0.000 1.191 69 I CB 1.097 39.099 38.000 0.004 0.000 1.343 69 I HN -0.306 nan 8.210 nan 0.000 0.458 70 V N 5.652 125.474 119.914 -0.153 0.000 2.488 70 V HA 0.088 4.208 4.120 -0.000 0.000 0.277 70 V C 0.513 176.379 176.094 -0.380 0.000 1.046 70 V CA -0.490 61.578 62.300 -0.387 0.000 0.986 70 V CB 1.213 32.512 31.823 -0.874 0.000 0.989 70 V HN 0.597 nan 8.190 nan 0.000 0.475 71 D N 4.007 124.259 120.400 -0.247 0.000 2.416 71 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 71 D C 0.638 176.870 176.300 -0.113 0.000 1.250 71 D CA 0.000 53.932 54.000 -0.113 0.000 0.967 71 D CB 0.332 41.101 40.800 -0.052 0.000 1.059 71 D HN 0.424 nan 8.370 nan 0.000 0.512 72 F N 1.175 121.145 119.950 0.033 0.000 2.325 72 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 72 F C 2.028 177.846 175.800 0.030 0.000 1.090 72 F CA 0.383 58.408 58.000 0.041 0.000 1.392 72 F CB 0.170 39.194 39.000 0.040 0.000 1.053 72 F HN 0.257 nan 8.300 nan 0.000 0.521 73 D N 0.299 120.795 120.400 0.160 0.000 2.097 73 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 73 D C 2.148 178.461 176.300 0.020 0.000 0.984 73 D CA 1.093 55.137 54.000 0.073 0.000 0.826 73 D CB -0.359 40.463 40.800 0.037 0.000 0.973 73 D HN 0.199 nan 8.370 nan 0.000 0.460 74 K N 0.741 121.145 120.400 0.008 0.000 2.057 74 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 74 K C 2.040 178.661 176.600 0.036 0.000 1.049 74 K CA 0.689 56.960 56.287 -0.027 0.000 0.931 74 K CB 0.029 32.536 32.500 0.011 0.000 0.714 74 K HN -0.086 nan 8.250 nan 0.000 0.440 75 V N 1.440 121.398 119.914 0.074 0.000 2.287 75 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 75 V C 1.901 178.020 176.094 0.042 0.000 1.053 75 V CA 2.320 64.673 62.300 0.088 0.000 1.027 75 V CB -0.577 31.302 31.823 0.092 0.000 0.646 75 V HN 0.457 nan 8.190 nan 0.000 0.447 76 D N 0.029 120.468 120.400 0.064 0.000 2.092 76 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 76 D C 2.148 178.451 176.300 0.005 0.000 0.994 76 D CA 1.665 55.691 54.000 0.043 0.000 0.828 76 D CB -0.240 40.599 40.800 0.064 0.000 0.963 76 D HN 0.378 nan 8.370 nan 0.000 0.450 77 A N -0.815 121.982 122.820 -0.039 0.000 1.940 77 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 77 A C 2.056 179.582 177.584 -0.096 0.000 1.176 77 A CA 1.349 53.337 52.037 -0.082 0.000 0.631 77 A CB -1.159 17.735 19.000 -0.177 0.000 0.814 77 A HN 0.396 nan 8.150 nan 0.000 0.446 78 Y N -0.288 119.982 120.300 -0.050 0.000 2.181 78 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 78 Y C 2.647 178.461 175.900 -0.144 0.000 1.146 78 Y CA 1.313 59.356 58.100 -0.095 0.000 1.164 78 Y CB -0.679 37.711 38.460 -0.117 0.000 0.982 78 Y HN 0.095 nan 8.280 nan 0.000 0.515 79 V N -0.544 119.331 119.914 -0.066 0.000 2.343 79 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 79 V C 2.192 178.240 176.094 -0.077 0.000 1.051 79 V CA 2.411 64.586 62.300 -0.209 0.000 1.036 79 V CB -0.818 30.724 31.823 -0.468 0.000 0.654 79 V HN 0.449 nan 8.190 nan 0.000 0.451 80 H N 0.610 119.629 119.070 -0.085 0.000 2.353 80 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 80 H C 2.348 177.658 175.328 -0.030 0.000 1.103 80 H CA 2.358 58.377 56.048 -0.048 0.000 1.293 80 H CB -0.093 29.642 29.762 -0.046 0.000 1.372 80 H HN 0.541 nan 8.280 nan 0.000 0.501 81 Q N -0.694 119.049 119.800 -0.094 0.000 2.084 81 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 81 Q C 2.307 178.257 176.000 -0.084 0.000 0.978 81 Q CA 1.358 57.104 55.803 -0.096 0.000 0.844 81 Q CB -0.164 28.571 28.738 -0.005 0.000 0.898 81 Q HN 0.410 nan 8.270 nan 0.000 0.426 82 L N 1.387 122.568 121.223 -0.071 0.000 2.093 82 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 82 L C 2.195 179.050 176.870 -0.025 0.000 1.085 82 L CA 1.809 56.613 54.840 -0.061 0.000 0.755 82 L CB -0.450 41.544 42.059 -0.107 0.000 0.904 82 L HN 0.044 nan 8.230 nan 0.000 0.435 83 K N -0.633 119.725 120.400 -0.070 0.000 2.009 83 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 83 K C 1.985 178.547 176.600 -0.063 0.000 1.049 83 K CA 1.595 57.850 56.287 -0.054 0.000 0.929 83 K CB -0.710 31.740 32.500 -0.082 0.000 0.714 83 K HN 0.489 nan 8.250 nan 0.000 0.440 84 G N 0.127 108.836 108.800 -0.151 0.000 2.422 84 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 84 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 84 G C 1.544 176.436 174.900 -0.014 0.000 1.146 84 G CA 1.073 46.110 45.100 -0.106 0.000 0.769 84 G HN 0.424 nan 8.290 nan 0.000 0.547 85 S N 0.669 116.386 115.700 0.029 0.000 2.368 85 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 85 S C 2.740 177.462 174.600 0.203 0.000 1.029 85 S CA 1.982 60.271 58.200 0.148 0.000 0.988 85 S CB -0.429 62.881 63.200 0.183 0.000 0.838 85 S HN 0.570 nan 8.310 nan 0.000 0.462 86 S N 1.091 116.899 115.700 0.180 0.000 2.406 86 S HA 0.181 4.651 4.470 -0.000 0.000 0.228 86 S C 2.070 176.645 174.600 -0.043 0.000 1.020 86 S CA 0.937 59.191 58.200 0.089 0.000 0.965 86 S CB -0.679 62.641 63.200 0.200 0.000 0.798 86 S HN 0.595 nan 8.310 nan 0.000 0.488 87 A N 2.313 125.138 122.820 0.007 0.000 1.930 87 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 87 A C 2.523 180.107 177.584 0.000 0.000 1.175 87 A CA 1.954 53.996 52.037 0.008 0.000 0.627 87 A CB -1.354 17.655 19.000 0.015 0.000 0.815 87 A HN 0.908 nan 8.150 nan 0.000 0.443 88 S N 0.066 115.762 115.700 -0.008 0.000 2.400 88 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 88 S C 1.365 175.951 174.600 -0.023 0.000 1.025 88 S CA 1.608 59.804 58.200 -0.007 0.000 0.993 88 S CB -0.952 62.248 63.200 -0.000 0.000 0.808 88 S HN 1.170 nan 8.310 nan 0.000 0.478 89 V N -2.757 117.104 119.914 -0.088 0.000 3.214 89 V HA 0.713 4.833 4.120 -0.000 0.000 0.330 89 V C 1.254 177.392 176.094 0.073 0.000 1.403 89 V CA -0.121 62.161 62.300 -0.030 0.000 1.143 89 V CB -0.873 30.812 31.823 -0.228 0.000 1.098 89 V HN 0.757 nan 8.190 nan 0.000 0.463 90 G N 0.742 109.566 108.800 0.039 0.000 2.225 90 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.267 90 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.267 90 G C 0.484 175.385 174.900 0.001 0.000 1.024 90 G CA 0.304 45.449 45.100 0.074 0.000 0.784 90 G HN 1.861 nan 8.290 nan 0.000 0.507 91 A N 0.084 122.845 122.820 -0.099 0.000 3.030 91 A HA 0.487 4.807 4.320 -0.000 0.000 0.273 91 A C 1.568 179.156 177.584 0.008 0.000 1.841 91 A CA 1.127 53.101 52.037 -0.104 0.000 1.479 91 A CB 0.132 19.020 19.000 -0.187 0.000 1.048 91 A HN 0.539 nan 8.150 nan 0.000 0.612 92 Q N 1.257 121.071 119.800 0.023 0.000 2.170 92 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 92 Q C 1.358 177.427 176.000 0.115 0.000 0.976 92 Q CA 1.787 57.633 55.803 0.073 0.000 0.858 92 Q CB 0.034 28.808 28.738 0.061 0.000 0.907 92 Q HN 0.842 nan 8.270 nan 0.000 0.433 93 K N -0.594 119.857 120.400 0.085 0.000 2.062 93 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 93 K C 2.190 178.902 176.600 0.186 0.000 1.051 93 K CA 1.121 57.480 56.287 0.121 0.000 0.941 93 K CB 0.068 32.601 32.500 0.055 0.000 0.719 93 K HN 0.014 nan 8.250 nan 0.000 0.440 94 V N 2.247 122.257 119.914 0.161 0.000 2.287 94 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 94 V C 2.400 178.597 176.094 0.172 0.000 1.053 94 V CA 1.831 64.243 62.300 0.187 0.000 1.027 94 V CB -0.479 31.494 31.823 0.250 0.000 0.646 94 V HN 0.346 nan 8.190 nan 0.000 0.447 95 K N -0.454 120.038 120.400 0.154 0.000 2.032 95 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 95 K C 2.187 178.868 176.600 0.135 0.000 1.048 95 K CA 2.166 58.527 56.287 0.123 0.000 0.927 95 K CB -0.346 32.218 32.500 0.107 0.000 0.712 95 K HN 0.413 nan 8.250 nan 0.000 0.441 96 F N 1.867 121.857 119.950 0.067 0.000 2.126 96 F HA -0.226 4.301 4.527 0.000 0.000 0.299 96 F C 2.085 177.935 175.800 0.085 0.000 1.096 96 F CA 2.120 60.160 58.000 0.066 0.000 1.255 96 F CB -0.531 38.498 39.000 0.049 0.000 0.997 96 F HN 0.038 nan 8.300 nan 0.000 0.479 97 T N -0.273 114.376 114.554 0.159 0.000 2.665 97 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 97 T C 2.122 176.891 174.700 0.115 0.000 1.035 97 T CA 1.691 63.845 62.100 0.090 0.000 1.151 97 T CB -1.207 67.770 68.868 0.182 0.000 0.862 97 T HN 0.447 nan 8.240 nan 0.000 0.438 98 C N 1.030 120.414 119.300 0.141 0.000 2.413 98 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 98 C C 2.777 177.860 174.990 0.156 0.000 1.265 98 C CA 0.730 59.851 59.018 0.171 0.000 1.752 98 C CB -1.164 26.605 27.740 0.049 0.000 1.998 98 C HN 0.569 nan 8.230 nan 0.000 0.489 99 M N 0.208 119.795 119.600 -0.022 0.000 2.374 99 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 99 M C 1.929 178.162 176.300 -0.112 0.000 1.067 99 M CA 1.230 56.477 55.300 -0.090 0.000 1.103 99 M CB -0.280 32.200 32.600 -0.201 0.000 1.402 99 M HN 0.389 nan 8.290 nan 0.000 0.444 100 Q N -0.949 118.761 119.800 -0.150 0.000 2.444 100 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 100 Q C 1.352 177.300 176.000 -0.086 0.000 0.948 100 Q CA 0.862 56.572 55.803 -0.155 0.000 0.946 100 Q CB -0.351 28.256 28.738 -0.218 0.000 1.027 100 Q HN 0.490 nan 8.270 nan 0.000 0.513 101 F N 0.806 120.722 119.950 -0.056 0.000 2.558 101 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 101 F C 1.885 177.684 175.800 -0.001 0.000 1.119 101 F CA 0.484 58.480 58.000 -0.006 0.000 1.451 101 F CB 0.296 39.307 39.000 0.019 0.000 1.091 101 F HN -0.007 nan 8.300 nan 0.000 0.563 102 R N 0.013 120.595 120.500 0.138 0.000 2.062 102 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 102 R C 2.107 178.425 176.300 0.030 0.000 1.136 102 R CA 1.185 57.332 56.100 0.078 0.000 0.948 102 R CB -1.227 29.097 30.300 0.040 0.000 0.845 102 R HN 0.220 nan 8.270 nan 0.000 0.430 103 Q N 0.642 120.441 119.800 -0.002 0.000 2.167 103 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 103 Q C 1.941 177.916 176.000 -0.041 0.000 0.970 103 Q CA 1.342 57.129 55.803 -0.027 0.000 0.855 103 Q CB -0.222 28.495 28.738 -0.035 0.000 0.911 103 Q HN 0.357 nan 8.270 nan 0.000 0.438 104 L N -0.988 120.214 121.223 -0.035 0.000 2.046 104 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 104 L C 2.471 179.315 176.870 -0.043 0.000 1.077 104 L CA 1.091 55.901 54.840 -0.049 0.000 0.747 104 L CB -0.572 41.439 42.059 -0.080 0.000 0.896 104 L HN 0.343 nan 8.230 nan 0.000 0.432 105 C N -0.823 118.509 119.300 0.053 0.000 2.457 105 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 105 C C 2.842 177.766 174.990 -0.109 0.000 1.309 105 C CA 0.606 59.656 59.018 0.053 0.000 1.735 105 C CB -0.446 27.407 27.740 0.188 0.000 1.992 105 C HN 0.539 nan 8.230 nan 0.000 0.493 106 Q N 1.615 121.377 119.800 -0.064 0.000 2.077 106 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 106 Q C 1.295 177.202 176.000 -0.155 0.000 0.989 106 Q CA 2.135 57.886 55.803 -0.086 0.000 0.853 106 Q CB -0.505 28.202 28.738 -0.052 0.000 0.907 106 Q HN 0.538 nan 8.270 nan 0.000 0.418 107 D N -0.346 119.948 120.400 -0.176 0.000 2.355 107 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 107 D C -0.271 175.811 176.300 -0.364 0.000 1.004 107 D CA 0.372 54.249 54.000 -0.204 0.000 0.880 107 D CB 0.108 40.823 40.800 -0.142 0.000 0.911 107 D HN 0.337 nan 8.370 nan 0.000 0.528 108 K N 0.353 120.334 120.400 -0.699 0.000 3.096 108 K HA -0.206 4.114 4.320 -0.000 0.000 0.266 108 K C -0.206 175.941 176.600 -0.754 0.000 1.043 108 K CA 0.142 55.534 56.287 -1.491 0.000 0.758 108 K CB -1.699 30.228 32.500 -0.954 0.000 1.260 108 K HN 0.029 nan 8.250 nan 0.000 0.481 109 N N 1.257 119.738 118.700 -0.365 0.000 2.801 109 N HA 0.130 4.870 4.740 -0.000 0.000 0.235 109 N C 0.818 176.417 175.510 0.149 0.000 1.069 109 N CA -0.415 52.598 53.050 -0.061 0.000 0.946 109 N CB 0.715 39.158 38.487 -0.073 0.000 1.212 109 N HN 0.264 nan 8.380 nan 0.000 0.509 110 R N 2.159 122.832 120.500 0.288 0.000 2.091 110 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 110 R C 0.294 176.671 176.300 0.129 0.000 1.136 110 R CA 1.572 57.839 56.100 0.278 0.000 0.959 110 R CB 0.190 30.628 30.300 0.230 0.000 0.856 110 R HN 0.495 nan 8.270 nan 0.000 0.437 111 D N -0.778 119.668 120.400 0.077 0.000 2.104 111 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 111 D C 1.696 178.003 176.300 0.011 0.000 0.994 111 D CA 1.718 55.739 54.000 0.035 0.000 0.830 111 D CB -0.528 40.282 40.800 0.017 0.000 0.959 111 D HN 0.507 nan 8.370 nan 0.000 0.452 112 G N -0.026 108.771 108.800 -0.004 0.000 2.421 112 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 112 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 112 G C 1.918 176.746 174.900 -0.120 0.000 1.143 112 G CA 0.730 45.792 45.100 -0.062 0.000 0.784 112 G HN 0.309 nan 8.290 nan 0.000 0.541 113 C N 0.371 119.646 119.300 -0.041 0.000 2.440 113 C HA 0.101 4.561 4.460 -0.000 0.000 0.278 113 C C 2.774 177.784 174.990 0.034 0.000 1.295 113 C CA 0.234 59.243 59.018 -0.016 0.000 1.738 113 C CB -0.841 27.057 27.740 0.264 0.000 1.987 113 C HN 0.463 nan 8.230 nan 0.000 0.492 114 I N 0.367 120.961 120.570 0.041 0.000 2.353 114 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 114 I C 2.460 178.583 176.117 0.009 0.000 1.119 114 I CA 1.507 62.831 61.300 0.040 0.000 1.417 114 I CB -0.310 37.711 38.000 0.034 0.000 1.078 114 I HN 0.362 nan 8.210 nan 0.000 0.421 115 M N 0.229 119.813 119.600 -0.026 0.000 2.123 115 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 115 M C 2.566 178.828 176.300 -0.062 0.000 1.069 115 M CA 1.878 57.156 55.300 -0.037 0.000 1.133 115 M CB -0.499 32.074 32.600 -0.046 0.000 1.356 115 M HN 0.237 nan 8.290 nan 0.000 0.415 116 A N 0.359 123.078 122.820 -0.168 0.000 1.969 116 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 116 A C 2.112 179.699 177.584 0.005 0.000 1.169 116 A CA 1.160 53.063 52.037 -0.224 0.000 0.635 116 A CB -0.765 17.802 19.000 -0.721 0.000 0.810 116 A HN 0.411 nan 8.150 nan 0.000 0.445 117 L N -0.103 121.201 121.223 0.134 0.000 2.042 117 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 117 L C 2.676 179.591 176.870 0.075 0.000 1.076 117 L CA 2.215 57.185 54.840 0.217 0.000 0.749 117 L CB -0.726 41.443 42.059 0.183 0.000 0.893 117 L HN 0.351 nan 8.230 nan 0.000 0.432 118 A N -1.528 121.310 122.820 0.031 0.000 1.930 118 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 118 A C 2.267 179.850 177.584 -0.002 0.000 1.175 118 A CA 1.749 53.787 52.037 0.001 0.000 0.627 118 A CB -0.972 18.030 19.000 0.004 0.000 0.815 118 A HN 0.301 nan 8.150 nan 0.000 0.443 119 V N -0.872 119.051 119.914 0.016 0.000 2.295 119 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 119 V C 2.491 178.610 176.094 0.042 0.000 1.049 119 V CA 1.932 64.248 62.300 0.027 0.000 1.024 119 V CB -0.666 31.180 31.823 0.038 0.000 0.648 119 V HN 0.378 nan 8.190 nan 0.000 0.447 120 V N -0.167 119.790 119.914 0.072 0.000 2.407 120 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 120 V C 2.668 178.778 176.094 0.027 0.000 1.055 120 V CA 2.480 64.833 62.300 0.089 0.000 1.049 120 V CB -0.520 31.392 31.823 0.148 0.000 0.662 120 V HN 0.508 nan 8.190 nan 0.000 0.455 121 R N -0.085 120.375 120.500 -0.068 0.000 2.083 121 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 121 R C 2.165 178.245 176.300 -0.367 0.000 1.137 121 R CA 2.139 58.063 56.100 -0.293 0.000 0.951 121 R CB -0.308 29.788 30.300 -0.341 0.000 0.851 121 R HN 0.560 nan 8.270 nan 0.000 0.434 122 N N 0.676 119.283 118.700 -0.155 0.000 2.120 122 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 122 N C 1.541 177.042 175.510 -0.015 0.000 1.024 122 N CA 1.523 54.536 53.050 -0.061 0.000 0.852 122 N CB -0.187 38.297 38.487 -0.005 0.000 1.003 122 N HN 0.419 nan 8.380 nan 0.000 0.424 123 E N -0.279 119.932 120.200 0.019 0.000 2.106 123 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 123 E C 1.608 178.259 176.600 0.086 0.000 0.984 123 E CA 0.414 56.843 56.400 0.049 0.000 0.806 123 E CB -0.147 29.603 29.700 0.084 0.000 0.750 123 E HN 0.245 nan 8.360 nan 0.000 0.458 124 F N 0.829 120.766 119.950 -0.021 0.000 2.075 124 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 124 F C 1.879 177.740 175.800 0.102 0.000 1.113 124 F CA 1.418 59.431 58.000 0.021 0.000 1.218 124 F CB -0.444 38.517 39.000 -0.064 0.000 0.984 124 F HN -0.002 nan 8.300 nan 0.000 0.472 125 Y N 0.738 120.828 120.300 -0.350 0.000 2.151 125 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 125 Y C 2.568 178.270 175.900 -0.330 0.000 1.166 125 Y CA 1.428 59.289 58.100 -0.398 0.000 1.163 125 Y CB -1.552 36.819 38.460 -0.148 0.000 0.974 125 Y HN 0.229 nan 8.280 nan 0.000 0.511 126 D N -0.055 120.310 120.400 -0.059 0.000 2.097 126 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 126 D C 2.326 178.508 176.300 -0.197 0.000 0.989 126 D CA 0.907 54.846 54.000 -0.102 0.000 0.827 126 D CB -0.342 40.419 40.800 -0.065 0.000 0.966 126 D HN 0.316 nan 8.370 nan 0.000 0.456 127 L N 0.069 121.149 121.223 -0.239 0.000 2.072 127 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 127 L C 2.646 179.272 176.870 -0.406 0.000 1.079 127 L CA 0.938 55.550 54.840 -0.380 0.000 0.752 127 L CB -0.354 41.528 42.059 -0.296 0.000 0.906 127 L HN 0.037 nan 8.230 nan 0.000 0.436 128 R N 0.233 120.526 120.500 -0.345 0.000 2.113 128 R HA -0.249 4.091 4.340 -0.000 0.000 0.244 128 R C 1.958 178.185 176.300 -0.122 0.000 1.142 128 R CA 2.328 58.292 56.100 -0.226 0.000 0.953 128 R CB -0.205 29.770 30.300 -0.542 0.000 0.860 128 R HN 0.464 nan 8.270 nan 0.000 0.438 129 N N 0.537 119.132 118.700 -0.175 0.000 2.104 129 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 129 N C 1.469 176.924 175.510 -0.090 0.000 1.024 129 N CA 1.230 54.211 53.050 -0.115 0.000 0.853 129 N CB -0.162 38.257 38.487 -0.114 0.000 1.008 129 N HN 0.244 nan 8.380 nan 0.000 0.424 130 K N 0.411 120.719 120.400 -0.154 0.000 2.026 130 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 130 K C 1.917 178.488 176.600 -0.048 0.000 1.048 130 K CA 0.759 56.953 56.287 -0.155 0.000 0.929 130 K CB -0.602 31.721 32.500 -0.296 0.000 0.713 130 K HN 0.156 nan 8.250 nan 0.000 0.439 131 F N 2.171 122.069 119.950 -0.086 0.000 2.216 131 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 131 F C 2.504 178.294 175.800 -0.017 0.000 1.085 131 F CA 0.997 58.965 58.000 -0.053 0.000 1.326 131 F CB -0.590 38.408 39.000 -0.002 0.000 1.027 131 F HN 0.156 nan 8.300 nan 0.000 0.497 132 Q N -0.761 119.131 119.800 0.153 0.000 2.049 132 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 132 Q C 2.411 178.445 176.000 0.057 0.000 0.971 132 Q CA 2.141 57.995 55.803 0.084 0.000 0.833 132 Q CB -0.404 28.355 28.738 0.034 0.000 0.896 132 Q HN 0.489 nan 8.270 nan 0.000 0.434 133 T N -0.784 113.793 114.554 0.037 0.000 2.788 133 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 133 T C 1.810 176.542 174.700 0.053 0.000 1.044 133 T CA 1.261 63.379 62.100 0.030 0.000 1.139 133 T CB -0.235 68.638 68.868 0.009 0.000 0.867 133 T HN 0.203 nan 8.240 nan 0.000 0.454 134 M N 0.551 120.200 119.600 0.081 0.000 2.088 134 M HA -0.090 4.390 4.480 -0.000 0.000 0.256 134 M C 2.197 178.554 176.300 0.094 0.000 1.071 134 M CA 2.009 57.376 55.300 0.111 0.000 1.097 134 M CB -0.346 32.368 32.600 0.191 0.000 1.315 134 M HN 0.336 nan 8.290 nan 0.000 0.406 135 L N -0.866 120.409 121.223 0.087 0.000 2.156 135 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 135 L C 2.437 179.335 176.870 0.046 0.000 1.095 135 L CA 1.029 55.905 54.840 0.061 0.000 0.770 135 L CB -0.522 41.566 42.059 0.048 0.000 0.914 135 L HN 0.435 nan 8.230 nan 0.000 0.439 136 Q N -0.022 119.804 119.800 0.042 0.000 2.020 136 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 136 Q C 2.386 178.404 176.000 0.030 0.000 0.974 136 Q CA 1.235 57.056 55.803 0.030 0.000 0.829 136 Q CB -0.058 28.693 28.738 0.023 0.000 0.894 136 Q HN 0.414 nan 8.270 nan 0.000 0.433 137 L N 0.624 121.868 121.223 0.035 0.000 2.021 137 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 137 L C 2.245 179.137 176.870 0.037 0.000 1.074 137 L CA 1.630 56.491 54.840 0.035 0.000 0.760 137 L CB -0.473 41.611 42.059 0.041 0.000 0.889 137 L HN 0.291 nan 8.230 nan 0.000 0.433 138 E N -0.602 119.624 120.200 0.044 0.000 2.085 138 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 138 E C 1.334 177.952 176.600 0.031 0.000 0.994 138 E CA 0.676 57.101 56.400 0.041 0.000 0.801 138 E CB 0.016 29.745 29.700 0.048 0.000 0.743 138 E HN 0.399 nan 8.360 nan 0.000 0.453 139 Q N 0.000 119.817 119.800 0.028 0.000 2.315 139 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 139 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 139 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 139 Q HN 0.000 nan 8.270 nan 0.000 0.481