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 2osd_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKIFPDILEA IRNEEIIKES KKIPXPYFGL FALVIFDKVK XXGSETSLYE DATA SEQUENCE IGEEFGKXLS PKNIEELKKI FKLXNFGDLE IDENKILLKN PPYKIKLSNP DATA SEQUENCE PYQWVSKEEP IHDFIAGILA GCLEEIFYYY FVVNEVECVS QGKDKCVFEV DATA SEQUENCE KE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.326 176.600 -0.457 0.000 1.382 5 E CA 0.000 55.989 56.400 -0.685 0.000 0.976 5 E CB 0.000 28.977 29.700 -1.204 0.000 0.812 6 K N 0.125 120.358 120.400 -0.279 0.000 2.217 6 K HA 0.266 4.584 4.320 -0.003 0.000 0.202 6 K C 2.026 178.564 176.600 -0.103 0.000 1.051 6 K CA 1.547 57.751 56.287 -0.139 0.000 0.952 6 K CB -0.386 32.059 32.500 -0.092 0.000 0.736 6 K HN 0.939 nan 8.250 nan 0.000 0.453 7 I N -0.096 120.380 120.570 -0.156 0.000 2.928 7 I HA -0.051 4.117 4.170 -0.003 0.000 0.266 7 I C 1.456 177.654 176.117 0.134 0.000 1.234 7 I CA 0.511 61.794 61.300 -0.028 0.000 1.483 7 I CB 0.003 37.989 38.000 -0.023 0.000 1.097 7 I HN 0.258 nan 8.210 nan 0.000 0.455 8 F N 1.928 121.876 119.950 -0.003 0.000 2.134 8 F HA -0.063 4.462 4.527 -0.004 0.000 0.299 8 F C -0.185 175.605 175.800 -0.017 0.000 1.097 8 F CA 0.673 58.668 58.000 -0.009 0.000 1.264 8 F CB -2.851 36.148 39.000 -0.002 0.000 1.001 8 F HN 0.161 nan 8.300 nan 0.000 0.479 9 P HA -0.189 nan 4.420 nan 0.000 0.216 9 P C 1.147 178.478 177.300 0.053 0.000 1.157 9 P CA 1.852 65.001 63.100 0.082 0.000 0.880 9 P CB -0.166 31.567 31.700 0.055 0.000 0.791 10 D N -0.749 119.684 120.400 0.056 0.000 2.263 10 D HA -0.081 4.557 4.640 -0.003 0.000 0.208 10 D C 2.067 178.383 176.300 0.027 0.000 0.971 10 D CA 0.808 54.828 54.000 0.034 0.000 0.867 10 D CB -0.206 40.614 40.800 0.033 0.000 0.929 10 D HN 0.261 nan 8.370 nan 0.000 0.492 11 I N 0.550 121.148 120.570 0.046 0.000 2.406 11 I HA -0.180 3.988 4.170 -0.003 0.000 0.249 11 I C 2.377 178.469 176.117 -0.042 0.000 1.122 11 I CA 0.450 61.756 61.300 0.010 0.000 1.431 11 I CB 0.113 38.130 38.000 0.028 0.000 1.087 11 I HN -0.071 nan 8.210 nan 0.000 0.424 12 L N 0.058 121.256 121.223 -0.041 0.000 2.093 12 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 12 L C 2.387 179.223 176.870 -0.056 0.000 1.085 12 L CA 1.323 56.123 54.840 -0.068 0.000 0.755 12 L CB -0.467 41.557 42.059 -0.057 0.000 0.904 12 L HN 0.239 nan 8.230 nan 0.000 0.435 13 E N 0.107 120.287 120.200 -0.033 0.000 2.106 13 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 13 E C 2.315 178.894 176.600 -0.034 0.000 0.984 13 E CA 1.039 57.422 56.400 -0.029 0.000 0.806 13 E CB -0.130 29.561 29.700 -0.016 0.000 0.750 13 E HN 0.494 nan 8.360 nan 0.000 0.458 14 A N 1.920 124.721 122.820 -0.032 0.000 1.902 14 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 14 A C 2.315 179.869 177.584 -0.050 0.000 1.181 14 A CA 1.514 53.532 52.037 -0.032 0.000 0.623 14 A CB -0.864 18.122 19.000 -0.022 0.000 0.818 14 A HN 0.393 nan 8.150 nan 0.000 0.443 15 I N -3.904 116.623 120.570 -0.073 0.000 2.756 15 I HA -0.089 4.079 4.170 -0.003 0.000 0.262 15 I C 1.760 177.825 176.117 -0.087 0.000 1.225 15 I CA 0.985 62.226 61.300 -0.097 0.000 1.472 15 I CB -0.218 37.690 38.000 -0.153 0.000 1.094 15 I HN -0.019 nan 8.210 nan 0.000 0.454 16 R N 1.267 121.724 120.500 -0.072 0.000 2.275 16 R HA 0.174 4.512 4.340 -0.003 0.000 0.199 16 R C 0.268 176.539 176.300 -0.048 0.000 0.989 16 R CA 0.166 56.229 56.100 -0.061 0.000 1.016 16 R CB -1.124 29.144 30.300 -0.053 0.000 0.918 16 R HN 0.413 nan 8.270 nan 0.000 0.473 17 N N 1.464 120.138 118.700 -0.043 0.000 2.511 17 N HA 0.019 4.757 4.740 -0.003 0.000 0.249 17 N C 0.305 175.796 175.510 -0.032 0.000 0.971 17 N CA 0.020 53.050 53.050 -0.033 0.000 0.938 17 N CB 1.574 40.046 38.487 -0.026 0.000 1.131 17 N HN 0.033 nan 8.380 nan 0.000 0.505 18 E N 2.152 122.333 120.200 -0.031 0.000 2.208 18 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 18 E C 0.902 177.489 176.600 -0.022 0.000 0.988 18 E CA 0.694 57.077 56.400 -0.029 0.000 0.828 18 E CB 0.360 30.043 29.700 -0.028 0.000 0.763 18 E HN 0.694 nan 8.360 nan 0.000 0.478 19 E N 0.426 120.615 120.200 -0.019 0.000 2.106 19 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 19 E C 2.084 178.677 176.600 -0.012 0.000 0.984 19 E CA 0.700 57.092 56.400 -0.014 0.000 0.806 19 E CB 0.030 29.722 29.700 -0.012 0.000 0.750 19 E HN 0.282 nan 8.360 nan 0.000 0.458 20 I N 0.689 121.251 120.570 -0.014 0.000 2.142 20 I HA -0.303 3.865 4.170 -0.003 0.000 0.240 20 I C 2.359 178.470 176.117 -0.011 0.000 1.078 20 I CA 0.979 62.273 61.300 -0.011 0.000 1.343 20 I CB -0.231 37.761 38.000 -0.013 0.000 1.046 20 I HN 0.151 nan 8.210 nan 0.000 0.405 21 I N 0.657 121.216 120.570 -0.018 0.000 2.118 21 I HA -0.334 3.834 4.170 -0.003 0.000 0.241 21 I C 2.475 178.584 176.117 -0.013 0.000 1.070 21 I CA 1.623 62.911 61.300 -0.020 0.000 1.327 21 I CB -0.361 37.619 38.000 -0.033 0.000 1.034 21 I HN 0.088 nan 8.210 nan 0.000 0.405 22 K N 0.692 121.084 120.400 -0.013 0.000 2.063 22 K HA -0.169 4.149 4.320 -0.003 0.000 0.208 22 K C 1.843 178.441 176.600 -0.003 0.000 1.048 22 K CA 1.385 57.667 56.287 -0.008 0.000 0.928 22 K CB -0.154 32.341 32.500 -0.009 0.000 0.713 22 K HN 0.360 nan 8.250 nan 0.000 0.442 23 E N 0.423 120.621 120.200 -0.003 0.000 2.502 23 E HA -0.005 4.343 4.350 -0.003 0.000 0.194 23 E C 0.041 176.643 176.600 0.004 0.000 1.062 23 E CA -0.014 56.386 56.400 0.000 0.000 0.867 23 E CB 0.317 30.016 29.700 -0.001 0.000 0.888 23 E HN 0.261 nan 8.360 nan 0.000 0.510 24 S N 0.683 116.386 115.700 0.005 0.000 2.652 24 S HA 0.221 4.689 4.470 -0.003 0.000 0.270 24 S C 0.285 174.895 174.600 0.016 0.000 1.243 24 S CA -0.966 57.240 58.200 0.010 0.000 0.999 24 S CB 1.320 64.527 63.200 0.011 0.000 0.973 24 S HN -0.150 nan 8.310 nan 0.000 0.544 25 K N 0.954 121.367 120.400 0.021 0.000 2.295 25 K HA 0.267 4.585 4.320 -0.003 0.000 0.270 25 K C -0.691 175.932 176.600 0.039 0.000 1.011 25 K CA -0.222 56.081 56.287 0.027 0.000 0.953 25 K CB 0.369 32.884 32.500 0.026 0.000 0.956 25 K HN 0.480 nan 8.250 nan 0.000 0.477 26 K N 1.980 122.406 120.400 0.043 0.000 2.265 26 K HA 0.375 4.693 4.320 -0.003 0.000 0.267 26 K C -0.332 176.317 176.600 0.082 0.000 0.994 26 K CA -0.281 56.040 56.287 0.057 0.000 0.860 26 K CB 1.103 33.630 32.500 0.045 0.000 1.099 26 K HN 0.504 nan 8.250 nan 0.000 0.448 27 I N 4.682 125.322 120.570 0.117 0.000 2.354 27 I HA 0.385 4.553 4.170 -0.003 0.000 0.292 27 I C -1.759 174.484 176.117 0.211 0.000 0.989 27 I CA -2.129 59.273 61.300 0.169 0.000 1.188 27 I CB 1.312 39.433 38.000 0.202 0.000 1.342 27 I HN 0.583 nan 8.210 nan 0.000 0.457 31 Y N -0.820 119.612 120.300 0.221 0.000 2.293 31 Y HA 0.010 4.559 4.550 -0.001 0.000 0.291 31 Y C 2.271 178.325 175.900 0.257 0.000 1.137 31 Y CA 0.900 59.120 58.100 0.200 0.000 1.202 31 Y CB -0.755 37.800 38.460 0.159 0.000 0.990 31 Y HN 0.047 nan 8.280 nan 0.000 0.537 32 F N 0.469 120.590 119.950 0.286 0.000 2.095 32 F HA -0.109 4.415 4.527 -0.005 0.000 0.298 32 F C 2.363 178.287 175.800 0.206 0.000 1.104 32 F CA 1.846 59.972 58.000 0.209 0.000 1.232 32 F CB -0.705 38.385 39.000 0.150 0.000 0.987 32 F HN -0.009 nan 8.300 nan 0.000 0.475 33 G N -0.035 109.059 108.800 0.490 0.000 2.448 33 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 33 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 33 G C 1.549 176.556 174.900 0.178 0.000 1.135 33 G CA 0.726 46.030 45.100 0.340 0.000 0.784 33 G HN 0.406 nan 8.290 nan 0.000 0.543 34 L N -0.141 121.199 121.223 0.196 0.000 2.083 34 L HA 0.080 4.418 4.340 -0.003 0.000 0.209 34 L C 2.372 179.324 176.870 0.136 0.000 1.083 34 L CA 1.419 56.346 54.840 0.145 0.000 0.752 34 L CB -0.618 41.548 42.059 0.178 0.000 0.899 34 L HN 0.224 nan 8.230 nan 0.000 0.433 35 F N 0.147 120.106 119.950 0.015 0.000 2.095 35 F HA -0.214 4.310 4.527 -0.004 0.000 0.298 35 F C 2.318 178.097 175.800 -0.035 0.000 1.104 35 F CA 1.612 59.593 58.000 -0.032 0.000 1.232 35 F CB -0.681 38.245 39.000 -0.123 0.000 0.987 35 F HN 0.145 nan 8.300 nan 0.000 0.475 36 A N 0.471 123.442 122.820 0.250 0.000 1.902 36 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 36 A C 2.324 179.971 177.584 0.104 0.000 1.181 36 A CA 1.672 53.810 52.037 0.168 0.000 0.623 36 A CB -1.309 17.661 19.000 -0.051 0.000 0.818 36 A HN 0.582 nan 8.150 nan 0.000 0.443 37 L N -0.181 121.053 121.223 0.019 0.000 2.042 37 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 37 L C 2.325 179.225 176.870 0.051 0.000 1.076 37 L CA 1.666 56.509 54.840 0.005 0.000 0.749 37 L CB -0.210 41.844 42.059 -0.008 0.000 0.893 37 L HN 0.218 nan 8.230 nan 0.000 0.432 38 V N 0.378 120.290 119.914 -0.005 0.000 2.358 38 V HA -0.299 3.819 4.120 -0.003 0.000 0.246 38 V C 2.459 178.521 176.094 -0.053 0.000 1.047 38 V CA 1.824 64.088 62.300 -0.059 0.000 1.035 38 V CB -0.313 31.417 31.823 -0.155 0.000 0.658 38 V HN 0.379 nan 8.190 nan 0.000 0.452 39 I N -0.795 119.743 120.570 -0.053 0.000 2.142 39 I HA -0.232 3.936 4.170 -0.003 0.000 0.240 39 I C 2.364 178.531 176.117 0.083 0.000 1.078 39 I CA 1.917 63.218 61.300 0.002 0.000 1.343 39 I CB -0.690 37.367 38.000 0.096 0.000 1.046 39 I HN 0.243 nan 8.210 nan 0.000 0.405 40 F N 1.446 121.387 119.950 -0.016 0.000 2.346 40 F HA -0.251 4.274 4.527 -0.002 0.000 0.301 40 F C 1.959 177.753 175.800 -0.010 0.000 1.070 40 F CA 1.566 59.566 58.000 -0.001 0.000 1.407 40 F CB -0.683 38.321 39.000 0.006 0.000 1.072 40 F HN 0.158 nan 8.300 nan 0.000 0.543 41 D N -0.829 119.645 120.400 0.123 0.000 2.305 41 D HA -0.020 4.618 4.640 -0.003 0.000 0.206 41 D C 1.610 177.916 176.300 0.011 0.000 0.974 41 D CA 0.813 54.846 54.000 0.055 0.000 0.871 41 D CB 0.096 40.916 40.800 0.034 0.000 0.947 41 D HN 0.162 nan 8.370 nan 0.000 0.516 42 K N -0.580 119.815 120.400 -0.009 0.000 2.358 42 K HA 0.169 4.487 4.320 -0.003 0.000 0.200 42 K C 1.052 177.622 176.600 -0.051 0.000 1.030 42 K CA 0.024 56.294 56.287 -0.029 0.000 1.097 42 K CB 1.542 34.020 32.500 -0.036 0.000 0.862 42 K HN -0.014 nan 8.250 nan 0.000 0.534 43 V N 1.589 121.450 119.914 -0.089 0.000 2.951 43 V HA -0.064 4.054 4.120 -0.003 0.000 0.255 43 V C 0.990 177.024 176.094 -0.101 0.000 1.088 43 V CA 1.507 63.717 62.300 -0.150 0.000 1.109 43 V CB -0.135 31.467 31.823 -0.368 0.000 0.724 43 V HN 0.358 nan 8.190 nan 0.000 0.471 48 S N 0.046 115.721 115.700 -0.042 0.000 2.615 48 S HA 0.869 5.337 4.470 -0.003 0.000 0.268 48 S C -1.203 173.357 174.600 -0.066 0.000 1.146 48 S CA -0.702 57.472 58.200 -0.044 0.000 0.818 48 S CB 2.130 65.303 63.200 -0.044 0.000 1.111 48 S HN 0.705 nan 8.310 nan 0.000 0.465 49 E N 0.611 120.781 120.200 -0.050 0.000 2.294 49 E HA 0.667 5.015 4.350 -0.003 0.000 0.272 49 E C -0.641 175.948 176.600 -0.020 0.000 0.896 49 E CA -0.205 56.166 56.400 -0.049 0.000 0.802 49 E CB 1.923 31.622 29.700 -0.001 0.000 1.267 49 E HN 0.743 nan 8.360 nan 0.000 0.406 50 T N 1.450 115.978 114.554 -0.043 0.000 2.804 50 T HA 0.818 5.166 4.350 -0.003 0.000 0.272 50 T C -0.595 174.197 174.700 0.154 0.000 0.986 50 T CA 0.010 62.135 62.100 0.041 0.000 0.999 50 T CB 0.768 69.648 68.868 0.021 0.000 1.307 50 T HN 0.485 nan 8.240 nan 0.000 0.586 51 S N -0.242 115.607 115.700 0.248 0.000 2.667 51 S HA 0.519 4.987 4.470 -0.003 0.000 0.292 51 S C 0.982 175.829 174.600 0.413 0.000 1.126 51 S CA -0.869 57.543 58.200 0.353 0.000 0.881 51 S CB 0.946 64.306 63.200 0.266 0.000 1.132 51 S HN 0.612 nan 8.310 nan 0.000 0.492 52 L N 0.344 121.780 121.223 0.354 0.000 2.156 52 L HA 0.015 4.353 4.340 -0.003 0.000 0.208 52 L C 2.267 179.368 176.870 0.384 0.000 1.095 52 L CA 1.313 56.341 54.840 0.312 0.000 0.770 52 L CB -0.512 41.628 42.059 0.134 0.000 0.914 52 L HN 0.898 nan 8.230 nan 0.000 0.439 53 Y N 1.299 121.736 120.300 0.228 0.000 2.097 53 Y HA -0.316 4.231 4.550 -0.004 0.000 0.282 53 Y C 2.459 178.479 175.900 0.200 0.000 1.152 53 Y CA 1.942 60.161 58.100 0.198 0.000 1.136 53 Y CB -0.159 38.393 38.460 0.154 0.000 0.975 53 Y HN 0.179 nan 8.280 nan 0.000 0.498 54 E N -0.013 120.348 120.200 0.269 0.000 2.118 54 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 54 E C 2.218 178.907 176.600 0.147 0.000 0.992 54 E CA 1.667 58.169 56.400 0.170 0.000 0.804 54 E CB -0.284 29.541 29.700 0.208 0.000 0.741 54 E HN 0.569 nan 8.360 nan 0.000 0.458 55 I N 0.644 121.358 120.570 0.240 0.000 2.233 55 I HA -0.148 4.020 4.170 -0.003 0.000 0.243 55 I C 2.591 178.921 176.117 0.356 0.000 1.093 55 I CA 1.047 62.528 61.300 0.302 0.000 1.380 55 I CB -0.499 37.714 38.000 0.355 0.000 1.067 55 I HN 0.143 nan 8.210 nan 0.000 0.413 56 G N 0.166 109.167 108.800 0.335 0.000 2.469 56 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.219 56 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.219 56 G C 1.534 176.382 174.900 -0.085 0.000 1.150 56 G CA 0.888 45.932 45.100 -0.092 0.000 0.763 56 G HN 0.399 nan 8.290 nan 0.000 0.561 57 E N -0.287 119.833 120.200 -0.134 0.000 2.085 57 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 57 E C 2.425 179.040 176.600 0.024 0.000 0.994 57 E CA 1.149 57.485 56.400 -0.107 0.000 0.801 57 E CB -0.022 29.617 29.700 -0.102 0.000 0.743 57 E HN 0.422 nan 8.360 nan 0.000 0.453 58 E N -0.094 120.158 120.200 0.087 0.000 2.107 58 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 58 E C 1.517 178.188 176.600 0.119 0.000 0.982 58 E CA 0.560 57.020 56.400 0.100 0.000 0.809 58 E CB -0.183 29.585 29.700 0.113 0.000 0.756 58 E HN 0.190 nan 8.360 nan 0.000 0.459 59 F N -0.104 119.857 119.950 0.018 0.000 2.134 59 F HA -0.020 4.506 4.527 -0.002 0.000 0.299 59 F C 2.048 177.810 175.800 -0.062 0.000 1.097 59 F CA 1.863 59.871 58.000 0.013 0.000 1.264 59 F CB -0.436 38.628 39.000 0.107 0.000 1.001 59 F HN 0.139 nan 8.300 nan 0.000 0.479 60 G N 0.066 108.959 108.800 0.154 0.000 2.448 60 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.218 60 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.218 60 G C 1.036 175.905 174.900 -0.052 0.000 1.135 60 G CA 0.098 45.217 45.100 0.031 0.000 0.784 60 G HN 0.264 nan 8.290 nan 0.000 0.543 64 S N 2.609 118.224 115.700 -0.143 0.000 3.292 64 S HA -0.086 4.382 4.470 -0.003 0.000 0.360 64 S C -1.877 172.632 174.600 -0.152 0.000 0.930 64 S CA -0.065 58.042 58.200 -0.156 0.000 1.317 64 S CB -0.807 62.306 63.200 -0.146 0.000 0.920 64 S HN 0.277 nan 8.310 nan 0.000 0.540 65 P HA 0.232 nan 4.420 nan 0.000 0.274 65 P C 0.607 177.798 177.300 -0.181 0.000 1.231 65 P CA -0.465 62.546 63.100 -0.148 0.000 0.790 65 P CB 1.058 32.675 31.700 -0.139 0.000 0.951 66 K N 1.087 121.396 120.400 -0.152 0.000 2.137 66 K HA 0.034 4.352 4.320 -0.003 0.000 0.202 66 K C 0.951 177.435 176.600 -0.194 0.000 1.052 66 K CA 1.509 57.706 56.287 -0.149 0.000 0.961 66 K CB -0.593 31.848 32.500 -0.099 0.000 0.741 66 K HN 0.898 nan 8.250 nan 0.000 0.452 67 N N -2.856 115.727 118.700 -0.195 0.000 3.039 67 N HA 0.289 5.026 4.740 -0.003 0.000 0.257 67 N C 0.499 175.889 175.510 -0.199 0.000 1.497 67 N CA -0.571 52.346 53.050 -0.221 0.000 0.861 67 N CB 0.084 38.486 38.487 -0.142 0.000 1.479 67 N HN -0.095 nan 8.380 nan 0.000 0.547 68 I N -0.505 119.964 120.570 -0.168 0.000 2.286 68 I HA -0.173 3.995 4.170 -0.003 0.000 0.248 68 I C 1.878 177.929 176.117 -0.110 0.000 1.115 68 I CA 1.362 62.585 61.300 -0.129 0.000 1.392 68 I CB -0.131 37.831 38.000 -0.063 0.000 1.065 68 I HN 0.650 nan 8.210 nan 0.000 0.418 69 E N 0.826 120.975 120.200 -0.085 0.000 2.118 69 E HA -0.273 4.075 4.350 -0.003 0.000 0.195 69 E C 2.002 178.562 176.600 -0.067 0.000 0.992 69 E CA 1.322 57.682 56.400 -0.066 0.000 0.804 69 E CB -0.049 29.621 29.700 -0.049 0.000 0.741 69 E HN 0.420 nan 8.360 nan 0.000 0.458 70 E N -0.637 119.515 120.200 -0.080 0.000 2.107 70 E HA -0.154 4.194 4.350 -0.003 0.000 0.191 70 E C 2.015 178.575 176.600 -0.067 0.000 0.982 70 E CA 0.654 57.011 56.400 -0.072 0.000 0.809 70 E CB -0.100 29.549 29.700 -0.084 0.000 0.756 70 E HN 0.219 nan 8.360 nan 0.000 0.459 71 L N 1.715 122.878 121.223 -0.099 0.000 2.013 71 L HA -0.241 4.097 4.340 -0.003 0.000 0.212 71 L C 1.939 178.759 176.870 -0.082 0.000 1.073 71 L CA 1.971 56.750 54.840 -0.102 0.000 0.753 71 L CB -0.266 41.679 42.059 -0.189 0.000 0.890 71 L HN -0.016 nan 8.230 nan 0.000 0.432 72 K N -0.354 119.985 120.400 -0.101 0.000 2.026 72 K HA -0.189 4.129 4.320 -0.003 0.000 0.208 72 K C 2.324 178.933 176.600 0.015 0.000 1.048 72 K CA 2.049 58.295 56.287 -0.068 0.000 0.929 72 K CB -0.455 32.004 32.500 -0.069 0.000 0.713 72 K HN 0.441 nan 8.250 nan 0.000 0.439 73 K N 1.543 121.943 120.400 -0.001 0.000 2.057 73 K HA -0.099 4.219 4.320 -0.003 0.000 0.207 73 K C 1.907 178.519 176.600 0.020 0.000 1.049 73 K CA 1.746 58.036 56.287 0.006 0.000 0.931 73 K CB -1.051 31.439 32.500 -0.016 0.000 0.714 73 K HN 0.168 nan 8.250 nan 0.000 0.440 74 I N -0.905 119.683 120.570 0.029 0.000 2.286 74 I HA -0.166 4.002 4.170 -0.003 0.000 0.248 74 I C 2.374 178.510 176.117 0.031 0.000 1.115 74 I CA 1.207 62.517 61.300 0.016 0.000 1.392 74 I CB -0.230 37.778 38.000 0.013 0.000 1.065 74 I HN 0.222 nan 8.210 nan 0.000 0.418 75 F N 1.199 121.080 119.950 -0.114 0.000 2.186 75 F HA -0.134 4.391 4.527 -0.004 0.000 0.299 75 F C 2.473 178.241 175.800 -0.054 0.000 1.090 75 F CA 1.282 59.223 58.000 -0.098 0.000 1.307 75 F CB -0.374 38.594 39.000 -0.053 0.000 1.019 75 F HN -0.130 nan 8.300 nan 0.000 0.489 76 K N 0.324 120.798 120.400 0.122 0.000 2.097 76 K HA -0.050 4.268 4.320 -0.003 0.000 0.205 76 K C 1.187 177.789 176.600 0.003 0.000 1.050 76 K CA 0.489 56.810 56.287 0.057 0.000 0.938 76 K CB -0.690 31.835 32.500 0.043 0.000 0.718 76 K HN 0.217 nan 8.250 nan 0.000 0.442 80 F N 0.551 120.394 119.950 -0.178 0.000 2.727 80 F HA 0.595 5.121 4.527 -0.001 0.000 0.302 80 F C 1.649 177.445 175.800 -0.006 0.000 1.097 80 F CA 0.580 58.458 58.000 -0.203 0.000 1.330 80 F CB 0.170 38.845 39.000 -0.541 0.000 1.084 80 F HN 0.209 nan 8.300 nan 0.000 0.578 81 G N 0.311 109.232 108.800 0.202 0.000 2.483 81 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.521 81 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.521 81 G C -1.464 173.531 174.900 0.158 0.000 1.278 81 G CA -1.088 44.097 45.100 0.141 0.000 0.965 81 G HN 0.084 nan 8.290 nan 0.000 0.504 82 D N 0.737 121.191 120.400 0.090 0.000 2.428 82 D HA 0.500 5.138 4.640 -0.003 0.000 0.221 82 D C 0.574 176.886 176.300 0.020 0.000 1.123 82 D CA -0.234 53.797 54.000 0.052 0.000 0.869 82 D CB 1.116 41.935 40.800 0.031 0.000 1.032 82 D HN 0.486 nan 8.370 nan 0.000 0.506 83 L N 2.705 123.908 121.223 -0.034 0.000 2.319 83 L HA 0.198 4.536 4.340 -0.003 0.000 0.280 83 L C 0.583 177.402 176.870 -0.085 0.000 1.099 83 L CA -0.208 54.558 54.840 -0.123 0.000 0.828 83 L CB 0.600 42.459 42.059 -0.332 0.000 1.150 83 L HN 0.319 nan 8.230 nan 0.000 0.442 84 E N 5.799 125.968 120.200 -0.053 0.000 2.134 84 E HA 0.567 4.915 4.350 -0.003 0.000 0.278 84 E C -0.900 175.673 176.600 -0.044 0.000 0.959 84 E CA -0.335 56.045 56.400 -0.034 0.000 0.783 84 E CB 1.941 31.639 29.700 -0.004 0.000 1.095 84 E HN 0.427 nan 8.360 nan 0.000 0.399 85 I N 2.071 122.612 120.570 -0.049 0.000 2.610 85 I HA 0.113 4.281 4.170 -0.003 0.000 0.289 85 I C -0.899 175.204 176.117 -0.024 0.000 1.163 85 I CA -0.887 60.383 61.300 -0.050 0.000 1.044 85 I CB 2.129 40.070 38.000 -0.098 0.000 1.251 85 I HN 0.407 nan 8.210 nan 0.000 0.424 86 D N 6.244 126.645 120.400 0.003 0.000 2.393 86 D HA 0.117 4.755 4.640 -0.003 0.000 0.232 86 D C 0.953 177.263 176.300 0.018 0.000 1.192 86 D CA 0.219 54.229 54.000 0.018 0.000 0.882 86 D CB 0.990 41.813 40.800 0.038 0.000 1.038 86 D HN 0.512 nan 8.370 nan 0.000 0.499 87 E N 1.847 122.053 120.200 0.011 0.000 2.051 87 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 87 E C 1.573 178.196 176.600 0.038 0.000 0.991 87 E CA 1.066 57.479 56.400 0.023 0.000 0.799 87 E CB 0.142 29.858 29.700 0.026 0.000 0.748 87 E HN 0.494 nan 8.360 nan 0.000 0.449 88 N N 0.749 119.472 118.700 0.037 0.000 2.061 88 N HA -0.181 4.557 4.740 -0.003 0.000 0.193 88 N C 2.035 177.580 175.510 0.059 0.000 1.030 88 N CA 1.420 54.496 53.050 0.043 0.000 0.856 88 N CB -0.592 37.915 38.487 0.034 0.000 1.023 88 N HN 0.099 nan 8.380 nan 0.000 0.424 89 K N -0.042 120.400 120.400 0.071 0.000 2.097 89 K HA 0.046 4.364 4.320 -0.003 0.000 0.206 89 K C 2.516 179.224 176.600 0.181 0.000 1.049 89 K CA 1.223 57.578 56.287 0.113 0.000 0.933 89 K CB -1.481 31.094 32.500 0.124 0.000 0.717 89 K HN 0.701 nan 8.250 nan 0.000 0.442 90 I N 0.844 121.475 120.570 0.102 0.000 2.202 90 I HA 0.103 4.271 4.170 -0.003 0.000 0.242 90 I C 2.932 179.038 176.117 -0.018 0.000 1.091 90 I CA 2.069 63.337 61.300 -0.054 0.000 1.368 90 I CB -1.948 35.876 38.000 -0.294 0.000 1.058 90 I HN 0.318 nan 8.210 nan 0.000 0.410 91 L N 0.211 121.458 121.223 0.040 0.000 1.955 91 L HA 0.121 4.459 4.340 -0.003 0.000 0.213 91 L C 2.986 179.907 176.870 0.085 0.000 1.072 91 L CA 4.075 58.961 54.840 0.076 0.000 0.755 91 L CB -1.933 40.175 42.059 0.083 0.000 0.888 91 L HN 1.173 nan 8.230 nan 0.000 0.432 92 L N -0.051 121.223 121.223 0.085 0.000 1.960 92 L HA 0.473 4.811 4.340 -0.003 0.000 0.209 92 L C 2.311 179.237 176.870 0.094 0.000 1.090 92 L CA 2.840 57.726 54.840 0.077 0.000 0.759 92 L CB -1.885 40.209 42.059 0.058 0.000 0.892 92 L HN 0.948 nan 8.230 nan 0.000 0.436 93 K N 0.666 121.129 120.400 0.106 0.000 2.132 93 K HA 0.453 4.771 4.320 -0.003 0.000 0.240 93 K C 0.430 177.071 176.600 0.068 0.000 1.036 93 K CA 0.109 56.436 56.287 0.066 0.000 0.888 93 K CB -0.880 31.636 32.500 0.027 0.000 1.071 93 K HN 1.297 nan 8.250 nan 0.000 0.502 94 N N 0.533 119.196 118.700 -0.061 0.000 2.489 94 N HA 0.585 5.323 4.740 -0.003 0.000 0.284 94 N C -2.414 172.821 175.510 -0.458 0.000 1.158 94 N CA -1.105 51.866 53.050 -0.132 0.000 0.965 94 N CB 1.165 39.604 38.487 -0.081 0.000 1.195 94 N HN 0.696 nan 8.380 nan 0.000 0.506 95 P HA 0.316 nan 4.420 nan 0.000 0.273 95 P C -2.332 174.785 177.300 -0.304 0.000 1.250 95 P CA -0.908 61.790 63.100 -0.670 0.000 0.793 95 P CB -1.016 30.591 31.700 -0.154 0.000 1.011 96 P HA 0.032 nan 4.420 nan 0.000 0.266 96 P C -0.770 176.312 177.300 -0.364 0.000 1.193 96 P CA 0.698 63.693 63.100 -0.175 0.000 0.770 96 P CB 0.054 31.726 31.700 -0.047 0.000 0.836 97 Y N 0.111 120.451 120.300 0.067 0.000 2.488 97 Y HA 0.537 5.085 4.550 -0.004 0.000 0.325 97 Y C 1.106 177.031 175.900 0.040 0.000 1.204 97 Y CA -0.487 57.635 58.100 0.036 0.000 1.229 97 Y CB 1.546 40.012 38.460 0.010 0.000 1.274 97 Y HN 0.224 nan 8.280 nan 0.000 0.493 98 K N 1.883 122.394 120.400 0.185 0.000 2.443 98 K HA 0.620 4.938 4.320 -0.003 0.000 0.252 98 K C -1.805 174.862 176.600 0.112 0.000 0.933 98 K CA -0.406 55.959 56.287 0.129 0.000 0.792 98 K CB 1.246 33.795 32.500 0.082 0.000 1.185 98 K HN 0.663 nan 8.250 nan 0.000 0.425 99 I N 3.858 124.506 120.570 0.131 0.000 2.465 99 I HA 0.334 4.502 4.170 -0.003 0.000 0.291 99 I C -0.520 175.711 176.117 0.190 0.000 1.014 99 I CA -0.900 60.456 61.300 0.093 0.000 1.093 99 I CB 2.049 40.046 38.000 -0.005 0.000 1.267 99 I HN 0.393 nan 8.210 nan 0.000 0.431 100 K N 5.346 125.812 120.400 0.111 0.000 2.156 100 K HA 0.708 5.026 4.320 -0.003 0.000 0.250 100 K C -1.319 175.353 176.600 0.120 0.000 0.955 100 K CA -0.898 55.464 56.287 0.124 0.000 0.855 100 K CB 2.418 34.952 32.500 0.056 0.000 1.101 100 K HN 0.241 nan 8.250 nan 0.000 0.434 101 L N 1.001 122.317 121.223 0.156 0.000 2.404 101 L HA 0.351 4.689 4.340 -0.003 0.000 0.272 101 L C -1.200 175.711 176.870 0.068 0.000 0.980 101 L CA -0.016 54.900 54.840 0.126 0.000 0.836 101 L CB 1.906 44.114 42.059 0.247 0.000 1.238 101 L HN 0.514 nan 8.230 nan 0.000 0.408 102 S N 3.383 119.110 115.700 0.045 0.000 2.578 102 S HA 0.397 4.865 4.470 -0.003 0.000 0.283 102 S C 0.231 174.848 174.600 0.028 0.000 1.195 102 S CA -0.307 57.911 58.200 0.029 0.000 1.050 102 S CB 1.056 64.271 63.200 0.024 0.000 1.012 102 S HN 0.785 nan 8.310 nan 0.000 0.511 103 N N 1.302 120.012 118.700 0.016 0.000 2.727 103 N HA -0.111 4.627 4.740 -0.003 0.000 0.251 103 N C -2.668 172.837 175.510 -0.008 0.000 1.040 103 N CA 0.342 53.399 53.050 0.012 0.000 0.712 103 N CB -0.589 37.912 38.487 0.023 0.000 0.912 103 N HN 0.315 nan 8.380 nan 0.000 0.545 104 P HA 0.397 nan 4.420 nan 0.000 0.282 104 P C -2.644 174.556 177.300 -0.167 0.000 1.287 104 P CA -1.154 61.857 63.100 -0.148 0.000 0.792 104 P CB 0.378 31.899 31.700 -0.298 0.000 1.163 105 P HA 0.109 nan 4.420 nan 0.000 0.274 105 P C -0.731 176.447 177.300 -0.203 0.000 1.246 105 P CA 0.237 63.093 63.100 -0.406 0.000 0.795 105 P CB -0.296 30.905 31.700 -0.831 0.000 1.006 106 Y N -1.948 118.234 120.300 -0.198 0.000 3.689 106 Y HA -0.237 4.313 4.550 0.000 0.000 0.221 106 Y C 1.572 177.098 175.900 -0.623 0.000 1.247 106 Y CA 0.520 58.199 58.100 -0.702 0.000 1.671 106 Y CB -3.323 34.735 38.460 -0.671 0.000 1.521 106 Y HN 0.448 nan 8.280 nan 0.000 0.632 107 Q N -0.388 119.295 119.800 -0.194 0.000 2.297 107 Q HA -0.192 4.146 4.340 -0.003 0.000 0.208 107 Q C 1.940 177.912 176.000 -0.046 0.000 0.981 107 Q CA 1.817 57.583 55.803 -0.062 0.000 0.876 107 Q CB -0.264 28.499 28.738 0.041 0.000 0.921 107 Q HN 0.903 nan 8.270 nan 0.000 0.446 108 W N -0.855 120.485 121.300 0.067 0.000 2.770 108 W HA 0.196 4.849 4.660 -0.011 0.000 0.256 108 W C 0.028 176.565 176.519 0.031 0.000 1.291 108 W CA -0.086 57.285 57.345 0.042 0.000 1.396 108 W CB -0.367 29.115 29.460 0.036 0.000 1.114 108 W HN -0.224 nan 8.180 nan 0.000 0.637 109 V N 2.620 122.291 119.914 -0.405 0.000 2.583 109 V HA 0.183 4.301 4.120 -0.003 0.000 0.287 109 V C 0.344 176.344 176.094 -0.157 0.000 1.051 109 V CA 0.166 62.271 62.300 -0.325 0.000 1.010 109 V CB 1.178 32.650 31.823 -0.585 0.000 0.988 109 V HN 0.028 nan 8.190 nan 0.000 0.478 110 S N 4.689 120.340 115.700 -0.081 0.000 2.530 110 S HA 0.698 5.166 4.470 -0.003 0.000 0.322 110 S C -0.619 173.938 174.600 -0.072 0.000 1.085 110 S CA -0.666 57.501 58.200 -0.055 0.000 1.096 110 S CB 0.513 63.708 63.200 -0.009 0.000 0.988 110 S HN 0.775 nan 8.310 nan 0.000 0.466 111 K N 2.242 122.592 120.400 -0.083 0.000 2.546 111 K HA 0.250 4.568 4.320 -0.003 0.000 0.264 111 K C 0.554 177.113 176.600 -0.069 0.000 0.937 111 K CA -0.575 55.662 56.287 -0.083 0.000 0.833 111 K CB 1.552 33.980 32.500 -0.120 0.000 1.378 111 K HN 0.609 nan 8.250 nan 0.000 0.432 112 E N 1.279 121.445 120.200 -0.056 0.000 2.058 112 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 112 E C -0.277 176.290 176.600 -0.054 0.000 0.997 112 E CA 1.426 57.798 56.400 -0.047 0.000 0.801 112 E CB 0.357 30.034 29.700 -0.038 0.000 0.746 112 E HN 0.326 nan 8.360 nan 0.000 0.450 113 E N 0.745 120.908 120.200 -0.062 0.000 2.222 113 E HA 0.282 4.630 4.350 -0.003 0.000 0.272 113 E C -2.383 174.167 176.600 -0.083 0.000 0.982 113 E CA -2.568 53.794 56.400 -0.063 0.000 0.842 113 E CB 1.126 30.794 29.700 -0.053 0.000 1.144 113 E HN 0.080 nan 8.360 nan 0.000 0.397 114 P HA 0.023 nan 4.420 nan 0.000 0.266 114 P C 0.658 177.891 177.300 -0.111 0.000 1.193 114 P CA 0.433 63.478 63.100 -0.092 0.000 0.770 114 P CB 0.323 31.976 31.700 -0.079 0.000 0.836 115 I N -1.327 119.126 120.570 -0.193 0.000 4.181 115 I HA 0.198 4.366 4.170 -0.003 0.000 0.331 115 I C 0.293 176.253 176.117 -0.262 0.000 1.312 115 I CA 0.165 61.293 61.300 -0.286 0.000 1.146 115 I CB -0.390 37.336 38.000 -0.457 0.000 1.074 115 I HN 0.207 nan 8.210 nan 0.000 0.402 116 H N 2.268 121.375 119.070 0.062 0.000 2.794 116 H HA 0.163 4.718 4.556 -0.001 0.000 0.256 116 H C 0.445 175.936 175.328 0.272 0.000 1.637 116 H CA -0.220 55.939 56.048 0.185 0.000 1.222 116 H CB -0.209 29.711 29.762 0.263 0.000 1.545 116 H HN 0.266 nan 8.280 nan 0.000 0.518 117 D N 0.226 120.796 120.400 0.283 0.000 2.117 117 D HA -0.195 4.443 4.640 -0.003 0.000 0.197 117 D C 1.775 178.313 176.300 0.395 0.000 0.987 117 D CA 0.823 55.023 54.000 0.335 0.000 0.829 117 D CB -0.126 40.819 40.800 0.242 0.000 0.961 117 D HN 0.409 nan 8.370 nan 0.000 0.460 118 F N 1.321 121.384 119.950 0.189 0.000 2.075 118 F HA -0.105 4.419 4.527 -0.004 0.000 0.297 118 F C 2.084 177.954 175.800 0.116 0.000 1.113 118 F CA 1.093 59.167 58.000 0.124 0.000 1.218 118 F CB -0.532 38.522 39.000 0.089 0.000 0.984 118 F HN -0.123 nan 8.300 nan 0.000 0.472 119 I N 0.499 121.065 120.570 -0.006 0.000 2.248 119 I HA -0.381 3.787 4.170 -0.003 0.000 0.248 119 I C 2.669 178.742 176.117 -0.074 0.000 1.107 119 I CA 1.332 62.598 61.300 -0.056 0.000 1.373 119 I CB -0.921 37.156 38.000 0.129 0.000 1.055 119 I HN 0.308 nan 8.210 nan 0.000 0.418 120 A N 0.745 123.641 122.820 0.128 0.000 1.908 120 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 120 A C 2.436 180.047 177.584 0.044 0.000 1.181 120 A CA 2.003 54.152 52.037 0.187 0.000 0.627 120 A CB -1.411 17.937 19.000 0.579 0.000 0.818 120 A HN 0.476 nan 8.150 nan 0.000 0.445 121 G N -0.140 108.529 108.800 -0.218 0.000 2.402 121 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.216 121 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.216 121 G C 1.535 176.221 174.900 -0.356 0.000 1.162 121 G CA 1.035 45.710 45.100 -0.709 0.000 0.777 121 G HN 0.473 nan 8.290 nan 0.000 0.539 122 I N 0.404 120.791 120.570 -0.306 0.000 2.163 122 I HA -0.187 3.981 4.170 -0.003 0.000 0.243 122 I C 2.766 178.821 176.117 -0.104 0.000 1.085 122 I CA 0.850 62.042 61.300 -0.181 0.000 1.347 122 I CB -0.240 37.641 38.000 -0.198 0.000 1.044 122 I HN 0.140 nan 8.210 nan 0.000 0.408 123 L N 0.402 121.539 121.223 -0.144 0.000 2.012 123 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 123 L C 2.886 179.645 176.870 -0.185 0.000 1.073 123 L CA 1.467 56.174 54.840 -0.222 0.000 0.748 123 L CB -0.824 41.018 42.059 -0.362 0.000 0.891 123 L HN 0.272 nan 8.230 nan 0.000 0.431 124 A N 0.341 123.092 122.820 -0.114 0.000 1.883 124 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 124 A C 2.391 179.962 177.584 -0.023 0.000 1.186 124 A CA 2.059 54.090 52.037 -0.011 0.000 0.624 124 A CB -1.350 17.689 19.000 0.064 0.000 0.822 124 A HN 0.464 nan 8.150 nan 0.000 0.444 125 G N -1.402 107.361 108.800 -0.062 0.000 2.403 125 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.216 125 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.216 125 G C 1.545 176.379 174.900 -0.110 0.000 1.154 125 G CA 1.189 46.259 45.100 -0.051 0.000 0.784 125 G HN 0.533 nan 8.290 nan 0.000 0.538 126 C N 0.324 119.549 119.300 -0.125 0.000 2.429 126 C HA 0.084 4.542 4.460 -0.003 0.000 0.277 126 C C 2.874 177.726 174.990 -0.230 0.000 1.262 126 C CA 0.387 59.306 59.018 -0.165 0.000 1.733 126 C CB -1.017 26.641 27.740 -0.138 0.000 2.010 126 C HN 0.420 nan 8.230 nan 0.000 0.483 127 L N 1.103 122.174 121.223 -0.253 0.000 2.046 127 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 127 L C 2.722 179.496 176.870 -0.161 0.000 1.077 127 L CA 2.071 56.717 54.840 -0.322 0.000 0.747 127 L CB -0.697 40.898 42.059 -0.774 0.000 0.896 127 L HN 0.431 nan 8.230 nan 0.000 0.432 128 E N -0.007 120.128 120.200 -0.108 0.000 2.152 128 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 128 E C 1.890 178.265 176.600 -0.375 0.000 0.983 128 E CA 1.064 57.354 56.400 -0.183 0.000 0.818 128 E CB -0.162 29.312 29.700 -0.377 0.000 0.758 128 E HN 0.277 nan 8.360 nan 0.000 0.467 129 E N 0.375 120.351 120.200 -0.373 0.000 2.150 129 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 129 E C 2.133 178.367 176.600 -0.610 0.000 0.985 129 E CA 1.140 57.245 56.400 -0.493 0.000 0.814 129 E CB -0.104 29.399 29.700 -0.329 0.000 0.752 129 E HN 0.495 nan 8.360 nan 0.000 0.466 130 I N -0.599 119.667 120.570 -0.507 0.000 2.235 130 I HA -0.191 3.977 4.170 -0.003 0.000 0.241 130 I C 1.633 177.398 176.117 -0.588 0.000 1.085 130 I CA 0.990 61.912 61.300 -0.630 0.000 1.378 130 I CB -0.154 37.294 38.000 -0.921 0.000 1.076 130 I HN -0.043 nan 8.210 nan 0.000 0.415 131 F N -1.214 118.652 119.950 -0.141 0.000 2.727 131 F HA 0.180 4.705 4.527 -0.004 0.000 0.302 131 F C 0.033 175.933 175.800 0.168 0.000 1.097 131 F CA -0.525 57.488 58.000 0.022 0.000 1.330 131 F CB -0.420 38.526 39.000 -0.090 0.000 1.084 131 F HN -0.066 nan 8.300 nan 0.000 0.578 132 Y N -0.560 119.742 120.300 0.004 0.000 3.389 132 Y HA -0.291 4.257 4.550 -0.003 0.000 0.213 132 Y C -0.445 175.516 175.900 0.101 0.000 1.272 132 Y CA 0.221 58.325 58.100 0.005 0.000 1.444 132 Y CB -2.886 35.603 38.460 0.049 0.000 1.445 132 Y HN 0.342 nan 8.280 nan 0.000 0.583 133 Y N -5.079 115.263 120.300 0.071 0.000 2.638 133 Y HA 0.733 5.281 4.550 -0.003 0.000 0.335 133 Y C -0.997 174.784 175.900 -0.199 0.000 1.155 133 Y CA -2.825 55.231 58.100 -0.072 0.000 1.046 133 Y CB 0.704 39.130 38.460 -0.057 0.000 1.303 133 Y HN -0.114 nan 8.280 nan 0.000 0.460 134 Y N 1.670 122.032 120.300 0.104 0.000 2.319 134 Y HA 0.505 5.052 4.550 -0.004 0.000 0.328 134 Y C -0.723 175.132 175.900 -0.076 0.000 1.133 134 Y CA -0.116 58.024 58.100 0.066 0.000 1.265 134 Y CB 0.606 39.129 38.460 0.105 0.000 1.218 134 Y HN 0.493 nan 8.280 nan 0.000 0.508 135 F N 1.492 121.589 119.950 0.245 0.000 2.556 135 F HA 0.628 5.153 4.527 -0.004 0.000 0.327 135 F C -0.343 175.604 175.800 0.245 0.000 1.059 135 F CA -1.207 56.918 58.000 0.209 0.000 0.953 135 F CB 1.510 40.569 39.000 0.098 0.000 1.227 135 F HN 0.145 nan 8.300 nan 0.000 0.478 136 V N 3.069 123.233 119.914 0.416 0.000 2.495 136 V HA 0.792 4.910 4.120 -0.003 0.000 0.298 136 V C -1.529 174.767 176.094 0.337 0.000 1.031 136 V CA -0.577 61.939 62.300 0.361 0.000 0.871 136 V CB 1.783 33.738 31.823 0.220 0.000 0.988 136 V HN 0.521 nan 8.190 nan 0.000 0.432 137 V N 6.047 126.193 119.914 0.386 0.000 2.448 137 V HA 0.559 4.677 4.120 -0.003 0.000 0.295 137 V C -0.441 175.824 176.094 0.285 0.000 1.025 137 V CA -0.606 61.889 62.300 0.324 0.000 0.859 137 V CB 1.747 33.739 31.823 0.281 0.000 0.988 137 V HN 0.959 nan 8.190 nan 0.000 0.431 138 N N 2.685 121.522 118.700 0.228 0.000 2.399 138 N HA 0.249 4.987 4.740 -0.003 0.000 0.284 138 N C -0.665 174.948 175.510 0.171 0.000 1.025 138 N CA -0.514 52.626 53.050 0.150 0.000 0.885 138 N CB 1.961 40.480 38.487 0.054 0.000 1.339 138 N HN 0.787 nan 8.380 nan 0.000 0.487 139 E N 2.618 122.905 120.200 0.145 0.000 2.257 139 E HA 0.127 4.475 4.350 -0.003 0.000 0.278 139 E C 0.644 177.177 176.600 -0.110 0.000 1.049 139 E CA -0.261 56.078 56.400 -0.101 0.000 0.876 139 E CB 0.577 30.183 29.700 -0.157 0.000 1.035 139 E HN 0.564 nan 8.360 nan 0.000 0.419 140 V N 0.739 120.567 119.914 -0.143 0.000 3.635 140 V HA 0.340 4.458 4.120 -0.003 0.000 0.266 140 V C 0.261 176.292 176.094 -0.104 0.000 1.316 140 V CA 0.032 62.279 62.300 -0.088 0.000 1.060 140 V CB 0.044 31.840 31.823 -0.045 0.000 0.820 140 V HN 0.467 nan 8.190 nan 0.000 0.447 141 E N -0.676 119.429 120.200 -0.159 0.000 2.383 141 E HA 0.657 5.005 4.350 -0.003 0.000 0.275 141 E C -1.921 174.576 176.600 -0.171 0.000 0.918 141 E CA -0.456 55.866 56.400 -0.130 0.000 0.764 141 E CB 2.696 32.337 29.700 -0.099 0.000 1.252 141 E HN 0.265 nan 8.360 nan 0.000 0.449 142 C N 1.653 120.888 119.300 -0.108 0.000 2.880 142 C HA 0.217 4.675 4.460 -0.003 0.000 0.320 142 C C 1.656 176.625 174.990 -0.034 0.000 1.176 142 C CA -0.476 58.500 59.018 -0.070 0.000 1.390 142 C CB 0.900 28.605 27.740 -0.059 0.000 1.846 142 C HN 0.747 nan 8.230 nan 0.000 0.478 143 V N 3.801 123.718 119.914 0.005 0.000 2.439 143 V HA -0.204 3.914 4.120 -0.003 0.000 0.253 143 V C 2.595 178.680 176.094 -0.016 0.000 1.074 143 V CA 2.835 65.139 62.300 0.008 0.000 1.076 143 V CB -0.625 31.221 31.823 0.038 0.000 0.664 143 V HN 1.060 nan 8.190 nan 0.000 0.461 144 S N 0.150 115.826 115.700 -0.040 0.000 2.440 144 S HA -0.292 4.176 4.470 -0.003 0.000 0.240 144 S C 1.625 176.186 174.600 -0.065 0.000 1.014 144 S CA 1.787 59.935 58.200 -0.086 0.000 0.980 144 S CB -0.426 62.686 63.200 -0.147 0.000 0.775 144 S HN 0.793 nan 8.310 nan 0.000 0.499 145 Q N 0.147 119.917 119.800 -0.050 0.000 2.247 145 Q HA 0.402 4.740 4.340 -0.003 0.000 0.204 145 Q C 1.161 177.144 176.000 -0.028 0.000 0.872 145 Q CA 0.193 55.971 55.803 -0.041 0.000 0.951 145 Q CB 0.454 29.166 28.738 -0.044 0.000 1.099 145 Q HN 0.727 nan 8.270 nan 0.000 0.501 146 G N 1.098 109.885 108.800 -0.022 0.000 2.141 146 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.242 146 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.242 146 G C -0.003 174.890 174.900 -0.011 0.000 0.982 146 G CA -0.259 44.834 45.100 -0.012 0.000 0.662 146 G HN 0.024 nan 8.290 nan 0.000 0.527 147 K N 0.240 120.630 120.400 -0.017 0.000 2.126 147 K HA 0.372 4.690 4.320 -0.003 0.000 0.257 147 K C 0.899 177.494 176.600 -0.009 0.000 1.007 147 K CA -0.389 55.888 56.287 -0.017 0.000 0.928 147 K CB 0.818 33.300 32.500 -0.029 0.000 1.013 147 K HN 0.104 nan 8.250 nan 0.000 0.473 148 D N 0.606 121.002 120.400 -0.007 0.000 2.194 148 D HA -0.049 4.589 4.640 -0.003 0.000 0.204 148 D C -0.407 175.893 176.300 0.000 0.000 0.964 148 D CA 1.399 55.399 54.000 -0.000 0.000 0.846 148 D CB 0.505 41.306 40.800 0.001 0.000 0.962 148 D HN 0.293 nan 8.370 nan 0.000 0.490 149 K N -0.908 119.487 120.400 -0.008 0.000 2.482 149 K HA 0.462 4.780 4.320 -0.003 0.000 0.257 149 K C -1.215 175.363 176.600 -0.035 0.000 0.969 149 K CA -0.884 55.399 56.287 -0.007 0.000 0.842 149 K CB 2.212 34.715 32.500 0.004 0.000 1.359 149 K HN -0.150 nan 8.250 nan 0.000 0.441 150 C N 1.789 121.064 119.300 -0.043 0.000 2.593 150 C HA 0.371 4.829 4.460 -0.003 0.000 0.409 150 C C 0.220 175.083 174.990 -0.211 0.000 1.304 150 C CA -0.554 58.363 59.018 -0.168 0.000 2.007 150 C CB -0.216 27.421 27.740 -0.171 0.000 2.614 150 C HN 0.385 nan 8.230 nan 0.000 0.585 151 V N 4.060 123.764 119.914 -0.349 0.000 2.487 151 V HA 0.517 4.635 4.120 -0.003 0.000 0.298 151 V C -0.671 175.215 176.094 -0.347 0.000 1.028 151 V CA -0.301 61.879 62.300 -0.200 0.000 0.860 151 V CB 1.245 33.015 31.823 -0.088 0.000 0.991 151 V HN 0.698 nan 8.190 nan 0.000 0.427 152 F N 2.860 122.824 119.950 0.023 0.000 2.477 152 F HA 0.481 5.007 4.527 -0.002 0.000 0.335 152 F C 0.445 176.272 175.800 0.046 0.000 1.130 152 F CA -0.684 57.339 58.000 0.039 0.000 0.948 152 F CB 1.708 40.729 39.000 0.034 0.000 1.154 152 F HN 0.618 nan 8.300 nan 0.000 0.439 153 E N 2.445 122.768 120.200 0.206 0.000 2.227 153 E HA 0.604 4.952 4.350 -0.003 0.000 0.282 153 E C -1.536 175.184 176.600 0.200 0.000 1.015 153 E CA -0.709 55.788 56.400 0.162 0.000 0.823 153 E CB 1.878 31.636 29.700 0.097 0.000 1.081 153 E HN 0.365 nan 8.360 nan 0.000 0.396 154 V N 3.107 123.154 119.914 0.221 0.000 2.378 154 V HA 0.339 4.457 4.120 -0.003 0.000 0.288 154 V C -0.110 176.199 176.094 0.358 0.000 1.016 154 V CA -0.823 61.651 62.300 0.289 0.000 0.840 154 V CB 1.246 33.221 31.823 0.253 0.000 0.994 154 V HN 0.598 nan 8.190 nan 0.000 0.431 155 K N 2.329 122.934 120.400 0.342 0.000 2.346 155 K HA 0.724 5.042 4.320 -0.003 0.000 0.238 155 K C -0.157 176.606 176.600 0.271 0.000 1.039 155 K CA -0.448 55.995 56.287 0.260 0.000 0.861 155 K CB 2.311 34.902 32.500 0.151 0.000 1.278 155 K HN 1.083 nan 8.250 nan 0.000 0.460 156 E N 0.000 120.291 120.200 0.152 0.000 2.725 156 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 156 E CA 0.000 56.443 56.400 0.071 0.000 0.976 156 E CB 0.000 29.748 29.700 0.081 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440