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 2xce_1_F DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.053 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 3 M N 2.763 122.315 119.600 -0.081 0.000 2.233 3 M HA 0.393 4.873 4.480 0.000 0.000 0.350 3 M C -0.293 175.955 176.300 -0.086 0.000 1.176 3 M CA -0.010 55.226 55.300 -0.106 0.000 1.150 3 M CB 0.645 33.127 32.600 -0.196 0.000 1.530 3 M HN 0.172 nan 8.290 nan 0.000 0.459 4 Q N 3.393 123.150 119.800 -0.071 0.000 2.282 4 Q HA 0.613 4.954 4.340 0.000 0.000 0.260 4 Q C -0.947 175.022 176.000 -0.051 0.000 0.964 4 Q CA -0.306 55.467 55.803 -0.051 0.000 0.880 4 Q CB 2.283 31.000 28.738 -0.035 0.000 1.286 4 Q HN 0.682 nan 8.270 nan 0.000 0.445 5 I N 1.942 122.490 120.570 -0.037 0.000 2.406 5 I HA 0.290 4.460 4.170 0.000 0.000 0.290 5 I C -0.130 175.959 176.117 -0.046 0.000 0.999 5 I CA -0.708 60.574 61.300 -0.030 0.000 1.124 5 I CB 1.502 39.506 38.000 0.006 0.000 1.289 5 I HN 0.238 nan 8.210 nan 0.000 0.441 6 K N 6.624 126.988 120.400 -0.060 0.000 2.205 6 K HA 0.590 4.911 4.320 0.000 0.000 0.279 6 K C -0.784 175.727 176.600 -0.148 0.000 1.027 6 K CA -0.374 55.865 56.287 -0.081 0.000 0.932 6 K CB 2.054 34.513 32.500 -0.068 0.000 1.032 6 K HN 0.486 nan 8.250 nan 0.000 0.466 7 I N 2.003 122.459 120.570 -0.189 0.000 2.499 7 I HA 0.237 4.407 4.170 0.000 0.000 0.288 7 I C -1.256 174.635 176.117 -0.377 0.000 1.048 7 I CA -0.606 60.478 61.300 -0.361 0.000 1.062 7 I CB 1.186 38.917 38.000 -0.449 0.000 1.238 7 I HN 0.455 nan 8.210 nan 0.000 0.426 8 K N 7.024 127.186 120.400 -0.396 0.000 2.323 8 K HA 0.382 4.703 4.320 0.000 0.000 0.259 8 K C -1.856 174.615 176.600 -0.216 0.000 0.947 8 K CA -0.463 55.695 56.287 -0.215 0.000 0.819 8 K CB 1.200 33.620 32.500 -0.132 0.000 1.109 8 K HN 0.537 nan 8.250 nan 0.000 0.429 9 Y N 2.622 122.976 120.300 0.089 0.000 2.335 9 Y HA 0.073 4.624 4.550 0.000 0.000 0.323 9 Y C 1.338 177.336 175.900 0.162 0.000 1.224 9 Y CA -0.609 57.561 58.100 0.116 0.000 1.241 9 Y CB 1.128 39.608 38.460 0.033 0.000 1.235 9 Y HN 0.572 nan 8.280 nan 0.000 0.492 10 L N 1.378 122.719 121.223 0.196 0.000 2.083 10 L HA -0.082 4.258 4.340 0.000 0.000 0.209 10 L C -0.056 176.798 176.870 -0.027 0.000 1.083 10 L CA 1.996 56.739 54.840 -0.161 0.000 0.752 10 L CB -0.527 41.276 42.059 -0.426 0.000 0.899 10 L HN 0.936 nan 8.230 nan 0.000 0.433 11 D N -4.209 116.209 120.400 0.030 0.000 2.713 11 D HA 0.076 4.717 4.640 0.000 0.000 0.306 11 D C 0.330 176.637 176.300 0.012 0.000 1.299 11 D CA 0.009 54.019 54.000 0.016 0.000 0.823 11 D CB 0.063 40.849 40.800 -0.024 0.000 1.353 11 D HN 0.136 nan 8.370 nan 0.000 0.447 12 E N -1.063 119.130 120.200 -0.011 0.000 2.333 12 E HA -0.153 4.198 4.350 0.000 0.000 0.198 12 E C 1.248 177.807 176.600 -0.068 0.000 1.007 12 E CA 1.535 57.910 56.400 -0.042 0.000 0.845 12 E CB -0.551 29.131 29.700 -0.030 0.000 0.766 12 E HN 0.542 nan 8.360 nan 0.000 0.507 13 T N -1.958 112.565 114.554 -0.052 0.000 3.081 13 T HA -0.023 4.327 4.350 0.000 0.000 0.255 13 T C 0.815 175.476 174.700 -0.065 0.000 1.113 13 T CA -0.275 61.792 62.100 -0.055 0.000 1.082 13 T CB 0.047 68.892 68.868 -0.038 0.000 0.939 13 T HN -0.075 nan 8.240 nan 0.000 0.506 14 Q N 2.825 122.585 119.800 -0.067 0.000 2.330 14 Q HA 0.196 4.536 4.340 0.000 0.000 0.279 14 Q C -0.131 175.773 176.000 -0.161 0.000 1.024 14 Q CA 0.408 56.178 55.803 -0.057 0.000 0.900 14 Q CB 0.438 29.211 28.738 0.057 0.000 1.221 14 Q HN 0.321 nan 8.270 nan 0.000 0.396 15 T N 3.864 118.359 114.554 -0.097 0.000 2.799 15 T HA 0.152 4.502 4.350 0.000 0.000 0.296 15 T C 0.413 174.997 174.700 -0.193 0.000 0.947 15 T CA -0.461 61.565 62.100 -0.122 0.000 1.141 15 T CB 0.243 69.085 68.868 -0.043 0.000 0.891 15 T HN 0.194 nan 8.240 nan 0.000 0.533 16 R N 2.660 122.966 120.500 -0.323 0.000 2.537 16 R HA 0.210 4.551 4.340 0.000 0.000 0.280 16 R C 1.322 177.618 176.300 -0.007 0.000 1.058 16 R CA -0.451 55.435 56.100 -0.357 0.000 1.057 16 R CB -0.113 29.996 30.300 -0.318 0.000 0.973 16 R HN 0.761 nan 8.270 nan 0.000 0.438 17 I N -1.303 119.382 120.570 0.192 0.000 3.927 17 I HA 0.323 4.493 4.170 0.000 0.000 0.332 17 I C -0.400 175.787 176.117 0.116 0.000 1.485 17 I CA -0.364 61.023 61.300 0.145 0.000 1.131 17 I CB 0.785 38.889 38.000 0.173 0.000 1.092 17 I HN 0.144 nan 8.210 nan 0.000 0.410 18 S N 3.588 119.354 115.700 0.110 0.000 2.549 18 S HA 0.406 4.876 4.470 0.000 0.000 0.279 18 S C -0.071 174.553 174.600 0.039 0.000 1.321 18 S CA -0.266 57.977 58.200 0.071 0.000 1.054 18 S CB 0.706 63.947 63.200 0.069 0.000 0.899 18 S HN 0.651 nan 8.310 nan 0.000 0.497 19 K N 1.087 121.503 120.400 0.026 0.000 2.614 19 K HA 0.411 4.731 4.320 0.000 0.000 0.293 19 K C -1.414 175.189 176.600 0.006 0.000 1.045 19 K CA -1.008 55.288 56.287 0.014 0.000 0.880 19 K CB 0.451 32.959 32.500 0.014 0.000 1.552 19 K HN 0.393 nan 8.250 nan 0.000 0.404 20 I N 2.293 122.864 120.570 0.002 0.000 2.587 20 I HA 0.036 4.207 4.170 0.000 0.000 0.284 20 I C 0.024 176.135 176.117 -0.009 0.000 1.134 20 I CA 0.213 61.511 61.300 -0.004 0.000 1.410 20 I CB 0.311 38.309 38.000 -0.003 0.000 1.392 20 I HN 0.369 nan 8.210 nan 0.000 0.545 21 E N 6.344 126.533 120.200 -0.017 0.000 2.191 21 E HA 0.340 4.690 4.350 0.000 0.000 0.274 21 E C -0.656 175.927 176.600 -0.028 0.000 0.948 21 E CA -0.479 55.904 56.400 -0.028 0.000 0.802 21 E CB 1.986 31.657 29.700 -0.048 0.000 1.137 21 E HN 0.484 nan 8.360 nan 0.000 0.397 22 Q N 0.174 119.959 119.800 -0.024 0.000 2.139 22 Q HA 0.305 4.646 4.340 0.000 0.000 0.301 22 Q C 0.473 176.464 176.000 -0.015 0.000 0.874 22 Q CA 0.224 56.016 55.803 -0.017 0.000 1.116 22 Q CB 0.835 29.570 28.738 -0.005 0.000 1.278 22 Q HN 0.920 nan 8.270 nan 0.000 0.426 23 G N 0.132 108.911 108.800 -0.035 0.000 2.213 23 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 23 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 23 G C -0.099 174.796 174.900 -0.008 0.000 0.991 23 G CA -0.127 44.952 45.100 -0.034 0.000 0.629 23 G HN 0.386 nan 8.290 nan 0.000 0.517 24 D N 0.094 120.503 120.400 0.015 0.000 2.362 24 D HA 0.406 5.046 4.640 0.000 0.000 0.242 24 D C 0.769 177.120 176.300 0.084 0.000 1.132 24 D CA -0.150 53.904 54.000 0.091 0.000 0.907 24 D CB 0.350 41.190 40.800 0.067 0.000 1.195 24 D HN 0.251 nan 8.370 nan 0.000 0.429 25 W N 0.782 122.025 121.300 -0.095 0.000 2.112 25 W HA 0.282 4.943 4.660 0.001 0.000 0.349 25 W C 0.479 176.896 176.519 -0.171 0.000 1.289 25 W CA -0.167 57.088 57.345 -0.149 0.000 1.256 25 W CB 0.108 29.533 29.460 -0.058 0.000 1.148 25 W HN 0.089 nan 8.180 nan 0.000 0.590 26 I N 2.580 123.110 120.570 -0.066 0.000 2.406 26 I HA 0.107 4.277 4.170 0.000 0.000 0.290 26 I C -0.485 175.718 176.117 0.143 0.000 0.999 26 I CA -1.042 60.216 61.300 -0.071 0.000 1.124 26 I CB 1.260 39.066 38.000 -0.324 0.000 1.289 26 I HN 0.107 nan 8.210 nan 0.000 0.441 27 D N 6.807 127.298 120.400 0.151 0.000 2.350 27 D HA 0.455 5.095 4.640 0.000 0.000 0.249 27 D C -0.353 176.062 176.300 0.191 0.000 1.119 27 D CA 0.189 54.289 54.000 0.167 0.000 0.886 27 D CB 1.191 42.053 40.800 0.102 0.000 1.195 27 D HN 0.241 nan 8.370 nan 0.000 0.437 28 L N 2.404 123.744 121.223 0.194 0.000 2.330 28 L HA 0.608 4.948 4.340 0.000 0.000 0.271 28 L C 0.186 177.100 176.870 0.073 0.000 1.013 28 L CA -0.942 53.992 54.840 0.157 0.000 0.816 28 L CB 1.482 43.666 42.059 0.209 0.000 1.287 28 L HN 0.126 nan 8.230 nan 0.000 0.435 29 R N 0.759 121.295 120.500 0.060 0.000 2.807 29 R HA 0.646 4.987 4.340 0.000 0.000 0.276 29 R C -0.682 175.624 176.300 0.010 0.000 0.979 29 R CA -0.649 55.460 56.100 0.015 0.000 0.928 29 R CB 1.753 32.069 30.300 0.028 0.000 1.191 29 R HN 0.694 nan 8.270 nan 0.000 0.471 30 A N 1.255 124.052 122.820 -0.038 0.000 2.546 30 A HA 0.345 4.665 4.320 0.000 0.000 0.243 30 A C 1.025 178.605 177.584 -0.006 0.000 1.063 30 A CA 0.509 52.527 52.037 -0.032 0.000 0.757 30 A CB 0.018 18.963 19.000 -0.091 0.000 0.991 30 A HN 0.921 nan 8.150 nan 0.000 0.503 31 A N 2.136 124.960 122.820 0.008 0.000 2.119 31 A HA 0.293 4.613 4.320 0.000 0.000 0.216 31 A C 0.749 178.320 177.584 -0.021 0.000 1.152 31 A CA 1.303 53.338 52.037 -0.004 0.000 0.708 31 A CB -0.284 18.706 19.000 -0.016 0.000 0.805 31 A HN 1.013 nan 8.150 nan 0.000 0.460 32 E N -1.190 118.997 120.200 -0.021 0.000 2.416 32 E HA 0.318 4.669 4.350 0.000 0.000 0.280 32 E C -2.086 174.499 176.600 -0.026 0.000 1.055 32 E CA -1.073 55.312 56.400 -0.024 0.000 0.825 32 E CB 0.203 29.886 29.700 -0.028 0.000 1.312 32 E HN -0.055 nan 8.360 nan 0.000 0.452 33 D N 0.697 121.085 120.400 -0.021 0.000 2.424 33 D HA 0.307 4.948 4.640 0.000 0.000 0.244 33 D C -0.594 175.692 176.300 -0.024 0.000 1.134 33 D CA 0.124 54.113 54.000 -0.019 0.000 0.881 33 D CB 1.444 42.239 40.800 -0.008 0.000 1.191 33 D HN 0.252 nan 8.370 nan 0.000 0.445 34 V N 2.461 122.357 119.914 -0.029 0.000 2.525 34 V HA 0.290 4.410 4.120 0.000 0.000 0.299 34 V C 0.188 176.269 176.094 -0.021 0.000 1.034 34 V CA -0.730 61.551 62.300 -0.032 0.000 0.863 34 V CB 2.124 33.921 31.823 -0.044 0.000 0.999 34 V HN 0.457 nan 8.190 nan 0.000 0.423 35 T N 6.526 121.070 114.554 -0.017 0.000 2.767 35 T HA 0.708 5.058 4.350 0.000 0.000 0.284 35 T C -0.294 174.393 174.700 -0.021 0.000 0.973 35 T CA -0.054 62.040 62.100 -0.009 0.000 0.996 35 T CB 0.600 69.464 68.868 -0.006 0.000 0.927 35 T HN 0.442 nan 8.240 nan 0.000 0.456 36 I N 3.141 123.702 120.570 -0.015 0.000 2.447 36 I HA 0.380 4.550 4.170 0.000 0.000 0.287 36 I C 0.119 176.219 176.117 -0.029 0.000 1.023 36 I CA -1.041 60.238 61.300 -0.034 0.000 1.083 36 I CB 1.929 39.903 38.000 -0.043 0.000 1.245 36 I HN 0.312 nan 8.210 nan 0.000 0.434 37 K N 4.543 124.920 120.400 -0.039 0.000 2.185 37 K HA 0.244 4.564 4.320 0.000 0.000 0.271 37 K C 0.002 176.566 176.600 -0.060 0.000 1.013 37 K CA -0.779 55.487 56.287 -0.034 0.000 0.943 37 K CB 1.141 33.625 32.500 -0.025 0.000 0.998 37 K HN 0.462 nan 8.250 nan 0.000 0.468 38 K N 2.261 122.640 120.400 -0.035 0.000 2.530 38 K HA -0.200 4.120 4.320 0.000 0.000 0.280 38 K C -0.581 175.973 176.600 -0.076 0.000 1.004 38 K CA 0.823 57.090 56.287 -0.034 0.000 1.071 38 K CB 0.125 32.632 32.500 0.011 0.000 0.876 38 K HN 0.605 nan 8.250 nan 0.000 0.487 39 D N 1.705 121.998 120.400 -0.177 0.000 3.099 39 D HA -0.142 4.498 4.640 0.000 0.000 0.213 39 D C -0.831 175.229 176.300 -0.400 0.000 1.121 39 D CA 1.097 54.945 54.000 -0.252 0.000 0.951 39 D CB -0.619 40.213 40.800 0.053 0.000 1.102 39 D HN 0.704 nan 8.370 nan 0.000 0.423 40 E N -0.671 119.282 120.200 -0.413 0.000 2.222 40 E HA 0.582 4.932 4.350 0.000 0.000 0.267 40 E C -0.453 175.998 176.600 -0.249 0.000 0.963 40 E CA -0.761 55.502 56.400 -0.229 0.000 0.837 40 E CB 1.748 31.381 29.700 -0.111 0.000 1.183 40 E HN 0.026 nan 8.360 nan 0.000 0.403 41 F N 1.491 121.333 119.950 -0.181 0.000 2.520 41 F HA 0.464 4.991 4.527 0.000 0.000 0.322 41 F C -0.992 174.785 175.800 -0.038 0.000 1.103 41 F CA -0.513 57.446 58.000 -0.068 0.000 0.926 41 F CB 1.085 40.117 39.000 0.054 0.000 1.154 41 F HN 0.160 nan 8.300 nan 0.000 0.453 42 K N 6.453 126.384 120.400 -0.780 0.000 2.502 42 K HA 0.455 4.776 4.320 0.000 0.000 0.257 42 K C -1.525 174.598 176.600 -0.794 0.000 0.938 42 K CA -0.947 54.934 56.287 -0.676 0.000 0.819 42 K CB 2.669 34.997 32.500 -0.287 0.000 1.333 42 K HN 0.618 nan 8.250 nan 0.000 0.434 43 L N 2.846 123.723 121.223 -0.577 0.000 2.325 43 L HA 0.197 4.537 4.340 0.000 0.000 0.284 43 L C -0.107 176.707 176.870 -0.092 0.000 1.089 43 L CA -0.779 53.865 54.840 -0.326 0.000 0.836 43 L CB 0.558 42.362 42.059 -0.425 0.000 1.184 43 L HN 0.218 nan 8.230 nan 0.000 0.444 44 V N 6.342 126.298 119.914 0.069 0.000 2.427 44 V HA 0.177 4.297 4.120 0.000 0.000 0.268 44 V C -1.694 174.528 176.094 0.213 0.000 1.046 44 V CA -1.419 60.959 62.300 0.130 0.000 0.970 44 V CB 0.771 32.710 31.823 0.195 0.000 1.001 44 V HN 0.596 nan 8.190 nan 0.000 0.476 45 P HA 0.208 nan 4.420 nan 0.000 0.275 45 P C 0.183 177.586 177.300 0.172 0.000 1.227 45 P CA -0.078 63.135 63.100 0.188 0.000 0.781 45 P CB 1.243 32.996 31.700 0.088 0.000 0.906 46 L N 1.162 122.523 121.223 0.229 0.000 2.693 46 L HA 0.278 4.619 4.340 0.000 0.000 0.235 46 L C 1.671 178.621 176.870 0.134 0.000 1.127 46 L CA 0.504 55.451 54.840 0.179 0.000 0.914 46 L CB -0.391 41.809 42.059 0.236 0.000 1.193 46 L HN 0.675 nan 8.230 nan 0.000 0.502 47 G N 1.450 110.325 108.800 0.125 0.000 2.155 47 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 47 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 47 G C 0.175 175.189 174.900 0.189 0.000 0.983 47 G CA 0.376 45.513 45.100 0.063 0.000 0.676 47 G HN 0.322 nan 8.290 nan 0.000 0.528 48 V N -3.502 116.550 119.914 0.231 0.000 2.709 48 V HA 0.994 5.114 4.120 0.000 0.000 0.308 48 V C -0.092 175.919 176.094 -0.139 0.000 1.062 48 V CA -0.409 61.853 62.300 -0.063 0.000 0.901 48 V CB 1.833 33.404 31.823 -0.419 0.000 1.003 48 V HN 1.842 nan 8.190 nan 0.000 0.425 49 A N 5.672 128.269 122.820 -0.373 0.000 2.401 49 A HA 1.004 5.324 4.320 0.000 0.000 0.310 49 A C -0.680 176.623 177.584 -0.469 0.000 1.075 49 A CA -0.816 50.918 52.037 -0.505 0.000 0.746 49 A CB 2.003 20.504 19.000 -0.833 0.000 1.277 49 A HN 1.022 nan 8.150 nan 0.000 0.425 50 M N 1.031 120.460 119.600 -0.285 0.000 2.484 50 M HA 0.351 4.831 4.480 0.000 0.000 0.289 50 M C -0.770 175.503 176.300 -0.045 0.000 1.206 50 M CA -0.261 54.910 55.300 -0.216 0.000 0.892 50 M CB 2.637 35.049 32.600 -0.313 0.000 1.712 50 M HN 0.859 nan 8.290 nan 0.000 0.462 51 E N 3.371 123.535 120.200 -0.061 0.000 2.055 51 E HA 0.484 4.835 4.350 0.000 0.000 0.274 51 E C -1.443 175.167 176.600 0.017 0.000 0.949 51 E CA -0.374 56.018 56.400 -0.013 0.000 0.775 51 E CB 0.847 30.526 29.700 -0.035 0.000 1.097 51 E HN 0.578 nan 8.360 nan 0.000 0.404 52 L N 5.188 126.453 121.223 0.070 0.000 2.466 52 L HA 0.359 4.700 4.340 0.000 0.000 0.257 52 L C -1.879 175.024 176.870 0.055 0.000 1.189 52 L CA -2.100 52.790 54.840 0.083 0.000 0.813 52 L CB 0.192 42.339 42.059 0.147 0.000 1.118 52 L HN 0.513 nan 8.230 nan 0.000 0.471 53 P HA 0.002 nan 4.420 nan 0.000 0.269 53 P C -0.767 176.619 177.300 0.143 0.000 1.215 53 P CA -0.335 62.769 63.100 0.006 0.000 0.780 53 P CB 0.398 31.980 31.700 -0.197 0.000 0.898 54 E N 1.091 121.365 120.200 0.123 0.000 2.415 54 E HA 0.219 4.570 4.350 0.000 0.000 0.263 54 E C 0.958 177.689 176.600 0.219 0.000 0.995 54 E CA 0.729 57.208 56.400 0.132 0.000 0.915 54 E CB -0.560 29.188 29.700 0.080 0.000 0.951 54 E HN 0.750 nan 8.360 nan 0.000 0.449 55 G N 3.200 112.080 108.800 0.133 0.000 2.143 55 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 55 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 55 G C -0.636 174.182 174.900 -0.137 0.000 0.981 55 G CA 0.338 45.448 45.100 0.017 0.000 0.665 55 G HN 0.495 nan 8.290 nan 0.000 0.528 56 Y N 0.741 121.036 120.300 -0.009 0.000 2.549 56 Y HA 0.628 5.178 4.550 0.000 0.000 0.339 56 Y C 0.534 176.423 175.900 -0.017 0.000 1.053 56 Y CA -0.568 57.520 58.100 -0.020 0.000 1.105 56 Y CB 1.394 39.844 38.460 -0.016 0.000 1.258 56 Y HN 0.418 nan 8.280 nan 0.000 0.478 57 E N 0.884 121.136 120.200 0.087 0.000 2.378 57 E HA 0.899 5.249 4.350 0.000 0.000 0.265 57 E C -1.660 174.949 176.600 0.016 0.000 0.932 57 E CA -1.499 54.924 56.400 0.038 0.000 0.795 57 E CB 2.273 31.983 29.700 0.016 0.000 1.296 57 E HN 0.584 nan 8.360 nan 0.000 0.438 58 A N 1.211 124.029 122.820 -0.003 0.000 2.325 58 A HA 0.509 4.830 4.320 0.000 0.000 0.333 58 A C -1.205 176.427 177.584 0.080 0.000 1.155 58 A CA -0.600 51.449 52.037 0.020 0.000 0.814 58 A CB 0.553 19.616 19.000 0.105 0.000 1.206 58 A HN 0.693 nan 8.150 nan 0.000 0.482 59 H N -0.065 119.019 119.070 0.022 0.000 2.495 59 H HA 0.570 5.126 4.556 0.000 0.000 0.348 59 H C -1.126 174.350 175.328 0.246 0.000 1.113 59 H CA -0.983 55.103 56.048 0.064 0.000 1.195 59 H CB 2.020 31.828 29.762 0.077 0.000 1.521 59 H HN 0.383 nan 8.280 nan 0.000 0.509 60 V N 4.376 124.517 119.914 0.379 0.000 2.487 60 V HA 0.342 4.462 4.120 0.000 0.000 0.298 60 V C -0.181 176.163 176.094 0.417 0.000 1.028 60 V CA -0.722 61.848 62.300 0.450 0.000 0.860 60 V CB 1.560 33.549 31.823 0.276 0.000 0.991 60 V HN 0.599 nan 8.190 nan 0.000 0.427 61 V N 3.240 123.427 119.914 0.455 0.000 3.141 61 V HA 0.816 4.936 4.120 0.000 0.000 0.312 61 V C -2.945 173.319 176.094 0.283 0.000 1.157 61 V CA -2.876 59.603 62.300 0.298 0.000 1.041 61 V CB 2.322 34.223 31.823 0.129 0.000 1.071 61 V HN 0.623 nan 8.190 nan 0.000 0.441 62 P HA 0.350 nan 4.420 nan 0.000 0.272 62 P C -0.638 176.706 177.300 0.074 0.000 1.240 62 P CA -0.218 63.009 63.100 0.211 0.000 0.791 62 P CB 0.345 32.209 31.700 0.273 0.000 0.978 63 R N 0.122 120.648 120.500 0.043 0.000 2.637 63 R HA 0.155 4.495 4.340 0.000 0.000 0.269 63 R C 1.758 178.082 176.300 0.040 0.000 1.089 63 R CA 0.047 56.161 56.100 0.024 0.000 1.177 63 R CB 0.031 30.351 30.300 0.034 0.000 1.091 63 R HN 0.531 nan 8.270 nan 0.000 0.540 64 S N -0.373 115.334 115.700 0.011 0.000 2.399 64 S HA -0.168 4.302 4.470 0.000 0.000 0.231 64 S C 1.543 176.176 174.600 0.055 0.000 1.022 64 S CA 1.381 59.592 58.200 0.018 0.000 0.983 64 S CB -0.164 63.032 63.200 -0.007 0.000 0.803 64 S HN 0.679 nan 8.310 nan 0.000 0.480 65 S N -0.109 115.625 115.700 0.057 0.000 2.557 65 S HA 0.189 4.659 4.470 0.000 0.000 0.223 65 S C 1.274 175.924 174.600 0.084 0.000 0.969 65 S CA 0.159 58.393 58.200 0.056 0.000 0.927 65 S CB -0.478 62.732 63.200 0.017 0.000 0.806 65 S HN 0.441 nan 8.310 nan 0.000 0.489 66 T N 1.280 115.925 114.554 0.151 0.000 2.746 66 T HA -0.111 4.239 4.350 0.000 0.000 0.267 66 T C 1.248 176.097 174.700 0.249 0.000 1.039 66 T CA 1.692 63.947 62.100 0.257 0.000 1.142 66 T CB -0.551 68.449 68.868 0.221 0.000 0.866 66 T HN 0.638 nan 8.240 nan 0.000 0.444 67 Y N 1.904 122.290 120.300 0.144 0.000 2.163 67 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 67 Y C 2.537 178.478 175.900 0.067 0.000 1.136 67 Y CA 1.618 59.795 58.100 0.129 0.000 1.147 67 Y CB -0.099 38.424 38.460 0.104 0.000 0.987 67 Y HN 0.017 nan 8.280 nan 0.000 0.509 68 K N 0.191 120.559 120.400 -0.052 0.000 2.032 68 K HA -0.221 4.099 4.320 0.000 0.000 0.209 68 K C 1.820 178.257 176.600 -0.271 0.000 1.048 68 K CA 1.927 58.130 56.287 -0.140 0.000 0.927 68 K CB -0.303 32.176 32.500 -0.035 0.000 0.712 68 K HN 0.415 nan 8.250 nan 0.000 0.441 69 N N -0.824 117.687 118.700 -0.315 0.000 2.216 69 N HA -0.093 4.648 4.740 0.000 0.000 0.183 69 N C 1.146 176.150 175.510 -0.843 0.000 1.017 69 N CA 1.234 53.896 53.050 -0.646 0.000 0.861 69 N CB 0.084 38.019 38.487 -0.920 0.000 0.986 69 N HN 0.184 nan 8.380 nan 0.000 0.428 70 F N -1.028 118.848 119.950 -0.124 0.000 2.784 70 F HA 0.329 4.857 4.527 0.001 0.000 0.323 70 F C 1.536 177.251 175.800 -0.142 0.000 1.085 70 F CA 0.064 58.006 58.000 -0.097 0.000 1.196 70 F CB 0.256 39.239 39.000 -0.029 0.000 1.053 70 F HN -0.051 nan 8.300 nan 0.000 0.578 71 G N 1.707 110.375 108.800 -0.220 0.000 2.160 71 G HA2 -0.176 3.785 3.960 0.000 0.000 0.251 71 G HA3 -0.176 3.785 3.960 0.000 0.000 0.251 71 G C -0.052 174.899 174.900 0.085 0.000 1.008 71 G CA 0.303 45.197 45.100 -0.344 0.000 0.724 71 G HN 0.583 nan 8.290 nan 0.000 0.514 72 V N -1.720 118.349 119.914 0.257 0.000 2.815 72 V HA 0.919 5.040 4.120 0.000 0.000 0.314 72 V C 0.424 176.814 176.094 0.493 0.000 1.064 72 V CA -1.145 61.384 62.300 0.382 0.000 0.952 72 V CB 2.080 34.113 31.823 0.349 0.000 1.020 72 V HN 0.971 nan 8.190 nan 0.000 0.439 73 I N 0.096 120.913 120.570 0.413 0.000 2.797 73 I HA 0.625 4.796 4.170 0.000 0.000 0.307 73 I C -0.347 175.895 176.117 0.208 0.000 1.033 73 I CA -0.885 60.601 61.300 0.309 0.000 1.071 73 I CB 2.035 40.154 38.000 0.198 0.000 1.255 73 I HN 0.820 nan 8.210 nan 0.000 0.445 74 Q N 2.388 122.257 119.800 0.115 0.000 2.349 74 Q HA 0.193 4.534 4.340 0.000 0.000 0.254 74 Q C 0.826 176.809 176.000 -0.028 0.000 0.980 74 Q CA -0.157 55.575 55.803 -0.120 0.000 0.924 74 Q CB 1.327 30.023 28.738 -0.069 0.000 1.209 74 Q HN 0.944 nan 8.270 nan 0.000 0.445 75 T N 0.619 115.182 114.554 0.015 0.000 2.962 75 T HA -0.132 4.219 4.350 0.000 0.000 0.270 75 T C 0.992 175.680 174.700 -0.019 0.000 1.088 75 T CA 1.340 63.456 62.100 0.027 0.000 1.127 75 T CB -0.081 68.829 68.868 0.071 0.000 0.883 75 T HN 0.698 nan 8.240 nan 0.000 0.493 76 N N 0.424 119.116 118.700 -0.012 0.000 2.280 76 N HA 0.164 4.905 4.740 0.000 0.000 0.192 76 N C 0.856 176.353 175.510 -0.022 0.000 1.109 76 N CA 0.555 53.592 53.050 -0.022 0.000 0.855 76 N CB 0.163 38.643 38.487 -0.011 0.000 0.974 76 N HN 0.388 nan 8.380 nan 0.000 0.482 77 S N -0.508 115.187 115.700 -0.008 0.000 1.694 77 S HA -0.291 4.179 4.470 0.000 0.000 0.236 77 S C 0.072 174.696 174.600 0.040 0.000 0.821 77 S CA 1.698 59.906 58.200 0.012 0.000 1.530 77 S CB -1.016 62.179 63.200 -0.007 0.000 1.703 77 S HN 0.691 nan 8.310 nan 0.000 0.517 78 M N 1.421 121.031 119.600 0.017 0.000 2.124 78 M HA 0.536 5.016 4.480 0.000 0.000 0.280 78 M C -0.102 176.188 176.300 -0.017 0.000 0.954 78 M CA -0.149 55.173 55.300 0.037 0.000 0.958 78 M CB 1.492 34.097 32.600 0.009 0.000 1.611 78 M HN 0.431 nan 8.290 nan 0.000 0.449 79 G N 3.140 111.944 108.800 0.007 0.000 2.483 79 G HA2 0.502 4.462 3.960 0.000 0.000 0.248 79 G HA3 0.502 4.462 3.960 0.000 0.000 0.248 79 G C -0.991 173.847 174.900 -0.102 0.000 1.248 79 G CA -0.381 44.672 45.100 -0.079 0.000 0.838 79 G HN 0.566 nan 8.290 nan 0.000 0.566 80 V N 3.654 123.468 119.914 -0.167 0.000 2.444 80 V HA 0.301 4.422 4.120 0.000 0.000 0.294 80 V C -0.452 175.482 176.094 -0.268 0.000 1.022 80 V CA -0.781 61.443 62.300 -0.127 0.000 0.850 80 V CB 1.513 33.276 31.823 -0.099 0.000 0.992 80 V HN 0.540 nan 8.190 nan 0.000 0.426 81 I N 3.443 123.825 120.570 -0.314 0.000 2.359 81 I HA 0.361 4.531 4.170 0.000 0.000 0.284 81 I C 0.052 176.038 176.117 -0.219 0.000 1.018 81 I CA -0.303 60.703 61.300 -0.492 0.000 1.173 81 I CB 1.213 38.668 38.000 -0.908 0.000 1.326 81 I HN 0.615 nan 8.210 nan 0.000 0.462 82 D N 4.281 124.590 120.400 -0.151 0.000 2.339 82 D HA 0.057 4.697 4.640 0.000 0.000 0.245 82 D C 1.514 177.831 176.300 0.027 0.000 1.115 82 D CA -0.095 53.882 54.000 -0.038 0.000 0.917 82 D CB 1.289 42.075 40.800 -0.023 0.000 1.192 82 D HN 0.640 nan 8.370 nan 0.000 0.428 83 E N 0.463 120.691 120.200 0.047 0.000 2.209 83 E HA -0.248 4.102 4.350 0.000 0.000 0.196 83 E C 1.455 178.100 176.600 0.075 0.000 0.993 83 E CA 1.309 57.754 56.400 0.075 0.000 0.819 83 E CB -0.326 29.418 29.700 0.073 0.000 0.745 83 E HN 0.370 nan 8.360 nan 0.000 0.477 84 S N 0.049 115.789 115.700 0.067 0.000 2.474 84 S HA -0.196 4.274 4.470 0.000 0.000 0.235 84 S C 0.892 175.555 174.600 0.105 0.000 0.997 84 S CA 0.177 58.417 58.200 0.067 0.000 0.949 84 S CB -0.544 62.688 63.200 0.053 0.000 0.766 84 S HN 0.426 nan 8.310 nan 0.000 0.517 85 Y N 3.995 124.280 120.300 -0.026 0.000 2.623 85 Y HA 0.324 4.874 4.550 0.001 0.000 0.341 85 Y C 1.025 176.928 175.900 0.005 0.000 1.292 85 Y CA -0.838 57.246 58.100 -0.027 0.000 1.840 85 Y CB -0.495 37.914 38.460 -0.086 0.000 1.865 85 Y HN 0.445 nan 8.280 nan 0.000 0.440 86 K N 1.118 121.459 120.400 -0.100 0.000 2.564 86 K HA 0.387 4.707 4.320 0.000 0.000 0.201 86 K C 0.585 177.078 176.600 -0.179 0.000 1.086 86 K CA -0.231 55.992 56.287 -0.107 0.000 1.062 86 K CB 0.178 32.660 32.500 -0.030 0.000 0.849 86 K HN 0.487 nan 8.250 nan 0.000 0.529 87 G N 0.856 109.502 108.800 -0.257 0.000 2.599 87 G HA2 -0.030 3.931 3.960 0.000 0.000 0.264 87 G HA3 -0.030 3.931 3.960 0.000 0.000 0.264 87 G C -0.226 174.500 174.900 -0.290 0.000 1.200 87 G CA -0.259 44.705 45.100 -0.227 0.000 0.896 87 G HN 0.171 nan 8.290 nan 0.000 0.536 88 D N -1.095 119.181 120.400 -0.207 0.000 2.264 88 D HA -0.104 4.536 4.640 0.000 0.000 0.208 88 D C 1.623 177.754 176.300 -0.282 0.000 0.966 88 D CA 0.828 54.705 54.000 -0.205 0.000 0.864 88 D CB 0.198 40.944 40.800 -0.090 0.000 0.933 88 D HN 0.337 nan 8.370 nan 0.000 0.499 89 N N -0.226 118.321 118.700 -0.255 0.000 2.234 89 N HA 0.022 4.763 4.740 0.000 0.000 0.227 89 N C -0.973 174.352 175.510 -0.309 0.000 1.151 89 N CA -0.124 52.829 53.050 -0.161 0.000 0.865 89 N CB 0.429 38.940 38.487 0.040 0.000 1.066 89 N HN -0.136 nan 8.380 nan 0.000 0.515 90 D N 0.511 120.542 120.400 -0.616 0.000 2.741 90 D HA 0.094 4.734 4.640 0.000 0.000 0.233 90 D C -0.560 175.422 176.300 -0.530 0.000 1.160 90 D CA -0.109 53.411 54.000 -0.800 0.000 1.003 90 D CB -0.585 39.397 40.800 -1.362 0.000 1.064 90 D HN 0.195 nan 8.370 nan 0.000 0.503 91 F N 0.429 120.452 119.950 0.122 0.000 2.484 91 F HA 0.158 4.685 4.527 0.001 0.000 0.360 91 F C 0.959 177.126 175.800 0.612 0.000 1.101 91 F CA -0.695 57.483 58.000 0.297 0.000 1.251 91 F CB 0.553 39.669 39.000 0.195 0.000 1.132 91 F HN 0.076 nan 8.300 nan 0.000 0.570 92 W N 4.525 126.029 121.300 0.340 0.000 2.184 92 W HA 0.429 5.089 4.660 0.000 0.000 0.338 92 W C -0.299 176.346 176.519 0.211 0.000 1.257 92 W CA -1.161 56.268 57.345 0.140 0.000 1.243 92 W CB -0.003 29.458 29.460 0.002 0.000 1.122 92 W HN 0.340 nan 8.180 nan 0.000 0.585 93 F N 0.375 120.530 119.950 0.342 0.000 2.650 93 F HA 0.686 5.213 4.527 0.000 0.000 0.320 93 F C -1.721 174.237 175.800 0.264 0.000 1.091 93 F CA -2.287 55.867 58.000 0.256 0.000 0.962 93 F CB 1.399 40.497 39.000 0.163 0.000 1.363 93 F HN 0.146 nan 8.300 nan 0.000 0.482 94 F N 3.133 123.272 119.950 0.314 0.000 2.382 94 F HA 0.641 5.168 4.527 0.000 0.000 0.361 94 F C -2.824 173.113 175.800 0.227 0.000 1.109 94 F CA -2.861 55.267 58.000 0.214 0.000 1.031 94 F CB 1.704 40.784 39.000 0.134 0.000 1.234 94 F HN 0.154 nan 8.300 nan 0.000 0.445 95 P HA 0.250 nan 4.420 nan 0.000 0.279 95 P C -1.184 175.928 177.300 -0.313 0.000 1.318 95 P CA 0.031 63.067 63.100 -0.107 0.000 0.819 95 P CB 0.925 32.769 31.700 0.239 0.000 0.927 96 A N 4.184 126.830 122.820 -0.290 0.000 2.318 96 A HA 0.555 4.875 4.320 0.000 0.000 0.324 96 A C -1.510 176.163 177.584 0.148 0.000 1.170 96 A CA -0.646 51.352 52.037 -0.064 0.000 0.810 96 A CB 0.663 19.739 19.000 0.127 0.000 1.198 96 A HN 0.467 nan 8.150 nan 0.000 0.484 97 Y N 2.356 122.765 120.300 0.183 0.000 2.328 97 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 97 Y C 0.248 176.256 175.900 0.181 0.000 0.966 97 Y CA -0.635 57.603 58.100 0.230 0.000 1.136 97 Y CB 1.314 39.905 38.460 0.219 0.000 1.170 97 Y HN 0.875 nan 8.280 nan 0.000 0.470 98 A N 6.772 129.517 122.820 -0.126 0.000 2.362 98 A HA 0.379 4.699 4.320 0.000 0.000 0.276 98 A C -0.024 177.601 177.584 0.067 0.000 1.153 98 A CA -0.413 51.629 52.037 0.008 0.000 0.813 98 A CB 0.174 19.144 19.000 -0.050 0.000 1.081 98 A HN 1.043 nan 8.150 nan 0.000 0.507 99 L N 1.855 123.221 121.223 0.239 0.000 2.607 99 L HA 0.214 4.554 4.340 0.000 0.000 0.228 99 L C 1.053 178.021 176.870 0.164 0.000 1.123 99 L CA 0.250 55.250 54.840 0.267 0.000 0.890 99 L CB -0.462 41.821 42.059 0.374 0.000 1.103 99 L HN 0.917 nan 8.230 nan 0.000 0.468 100 R N -2.825 117.735 120.500 0.099 0.000 2.733 100 R HA 0.362 4.702 4.340 0.000 0.000 0.272 100 R C -1.473 174.842 176.300 0.027 0.000 1.029 100 R CA -1.019 55.113 56.100 0.054 0.000 0.888 100 R CB 0.683 31.006 30.300 0.038 0.000 1.251 100 R HN -0.294 nan 8.270 nan 0.000 0.464 101 D N 0.884 121.294 120.400 0.016 0.000 2.493 101 D HA 0.223 4.863 4.640 0.000 0.000 0.240 101 D C -0.500 175.811 176.300 0.019 0.000 1.142 101 D CA 1.021 55.027 54.000 0.010 0.000 0.872 101 D CB 1.349 42.154 40.800 0.008 0.000 1.173 101 D HN 0.491 nan 8.370 nan 0.000 0.467 102 T N 1.192 115.763 114.554 0.028 0.000 2.821 102 T HA 0.450 4.800 4.350 0.000 0.000 0.306 102 T C -1.668 173.073 174.700 0.068 0.000 1.313 102 T CA -0.746 61.390 62.100 0.060 0.000 1.012 102 T CB 1.103 70.031 68.868 0.100 0.000 1.298 102 T HN 0.297 nan 8.240 nan 0.000 0.502 103 E N 1.898 122.166 120.200 0.113 0.000 2.256 103 E HA 0.538 4.889 4.350 0.000 0.000 0.268 103 E C -1.020 175.686 176.600 0.176 0.000 0.877 103 E CA -0.669 55.791 56.400 0.100 0.000 0.757 103 E CB 2.441 32.183 29.700 0.069 0.000 1.183 103 E HN 0.468 nan 8.360 nan 0.000 0.418 104 I N 2.640 123.235 120.570 0.041 0.000 2.377 104 I HA 0.275 4.445 4.170 0.000 0.000 0.293 104 I C 0.020 176.118 176.117 -0.032 0.000 0.987 104 I CA -0.915 60.315 61.300 -0.116 0.000 1.185 104 I CB 1.055 38.840 38.000 -0.359 0.000 1.341 104 I HN 0.153 nan 8.210 nan 0.000 0.455 105 K N 5.452 125.864 120.400 0.019 0.000 2.143 105 K HA 0.275 4.595 4.320 0.000 0.000 0.272 105 K C -0.218 176.375 176.600 -0.012 0.000 1.001 105 K CA -0.852 55.449 56.287 0.023 0.000 0.915 105 K CB 1.513 34.049 32.500 0.059 0.000 1.047 105 K HN 0.489 nan 8.250 nan 0.000 0.458 106 K N 0.410 120.803 120.400 -0.012 0.000 2.543 106 K HA -0.146 4.174 4.320 0.000 0.000 0.279 106 K C 0.767 177.363 176.600 -0.007 0.000 1.001 106 K CA 1.580 57.858 56.287 -0.015 0.000 1.088 106 K CB -0.121 32.372 32.500 -0.013 0.000 0.863 106 K HN 0.831 nan 8.250 nan 0.000 0.488 107 G N 3.156 111.951 108.800 -0.009 0.000 2.217 107 G HA2 -0.221 3.740 3.960 0.000 0.000 0.246 107 G HA3 -0.221 3.740 3.960 0.000 0.000 0.246 107 G C -0.399 174.506 174.900 0.009 0.000 0.990 107 G CA 0.205 45.306 45.100 0.001 0.000 0.627 107 G HN 0.738 nan 8.290 nan 0.000 0.522 108 D N 1.231 121.631 120.400 0.000 0.000 2.425 108 D HA 0.380 5.021 4.640 0.000 0.000 0.247 108 D C 1.115 177.402 176.300 -0.022 0.000 1.147 108 D CA 0.062 54.074 54.000 0.020 0.000 0.879 108 D CB 0.433 41.235 40.800 0.003 0.000 1.179 108 D HN 0.414 nan 8.370 nan 0.000 0.456 109 R N 2.259 122.775 120.500 0.027 0.000 2.401 109 R HA 0.205 4.546 4.340 0.000 0.000 0.299 109 R C 0.616 176.889 176.300 -0.044 0.000 1.064 109 R CA -0.162 55.943 56.100 0.009 0.000 1.000 109 R CB 0.757 31.086 30.300 0.048 0.000 0.973 109 R HN 0.423 nan 8.270 nan 0.000 0.438 110 I N 1.859 122.333 120.570 -0.159 0.000 4.730 110 I HA 0.090 4.260 4.170 0.000 0.000 0.332 110 I C -0.441 175.391 176.117 -0.474 0.000 1.299 110 I CA 0.204 61.281 61.300 -0.371 0.000 1.294 110 I CB 0.766 38.431 38.000 -0.558 0.000 1.317 110 I HN 0.834 nan 8.210 nan 0.000 0.457 111 C N -0.375 118.785 119.300 -0.234 0.000 3.293 111 C HA 0.808 5.269 4.460 0.000 0.000 0.362 111 C C -1.525 173.545 174.990 0.133 0.000 1.539 111 C CA -0.557 58.411 59.018 -0.084 0.000 1.201 111 C CB 1.081 28.761 27.740 -0.100 0.000 1.770 111 C HN 0.463 nan 8.230 nan 0.000 0.440 112 Q N 0.831 120.801 119.800 0.283 0.000 2.418 112 Q HA 0.803 5.144 4.340 0.000 0.000 0.282 112 Q C -1.386 175.048 176.000 0.723 0.000 1.044 112 Q CA -0.480 55.573 55.803 0.416 0.000 0.813 112 Q CB 2.356 31.269 28.738 0.291 0.000 1.428 112 Q HN 1.440 nan 8.270 nan 0.000 0.402 113 F N -0.513 119.745 119.950 0.514 0.000 2.603 113 F HA 0.846 5.374 4.527 0.000 0.000 0.317 113 F C -1.278 174.505 175.800 -0.028 0.000 1.066 113 F CA -0.971 57.253 58.000 0.375 0.000 0.941 113 F CB 1.896 41.132 39.000 0.393 0.000 1.291 113 F HN 0.865 nan 8.300 nan 0.000 0.472 114 R N 3.328 123.481 120.500 -0.578 0.000 2.855 114 R HA 0.805 5.145 4.340 0.000 0.000 0.266 114 R C -1.291 174.841 176.300 -0.280 0.000 1.034 114 R CA -1.037 54.563 56.100 -0.832 0.000 0.944 114 R CB 2.145 31.544 30.300 -1.502 0.000 1.219 114 R HN 0.994 nan 8.270 nan 0.000 0.474 115 I N -1.045 119.393 120.570 -0.220 0.000 2.664 115 I HA 0.667 4.838 4.170 0.000 0.000 0.308 115 I C -0.795 175.245 176.117 -0.128 0.000 0.984 115 I CA -1.170 60.090 61.300 -0.067 0.000 1.213 115 I CB 1.842 39.881 38.000 0.065 0.000 1.379 115 I HN 0.710 nan 8.210 nan 0.000 0.501 116 M N 4.318 123.880 119.600 -0.064 0.000 2.322 116 M HA 0.384 4.864 4.480 0.000 0.000 0.286 116 M C -0.939 175.261 176.300 -0.167 0.000 1.111 116 M CA -0.453 54.766 55.300 -0.136 0.000 0.941 116 M CB 1.934 34.275 32.600 -0.432 0.000 1.671 116 M HN 0.688 nan 8.290 nan 0.000 0.470 117 K N 3.432 123.592 120.400 -0.399 0.000 2.489 117 K HA 0.135 4.455 4.320 0.000 0.000 0.278 117 K C -0.611 175.753 176.600 -0.392 0.000 1.000 117 K CA 0.309 56.087 56.287 -0.848 0.000 1.012 117 K CB 0.593 32.717 32.500 -0.628 0.000 0.903 117 K HN 0.694 nan 8.250 nan 0.000 0.485 118 K N 3.635 123.823 120.400 -0.352 0.000 2.276 118 K HA 0.021 4.341 4.320 0.000 0.000 0.259 118 K C 0.481 177.007 176.600 -0.123 0.000 1.001 118 K CA -0.155 56.035 56.287 -0.162 0.000 0.927 118 K CB 0.423 32.850 32.500 -0.121 0.000 0.969 118 K HN 0.577 nan 8.250 nan 0.000 0.490 119 M N 0.928 120.489 119.600 -0.066 0.000 2.250 119 M HA 0.199 4.679 4.480 0.000 0.000 0.325 119 M C -2.092 174.176 176.300 -0.053 0.000 1.084 119 M CA -1.273 53.997 55.300 -0.049 0.000 1.161 119 M CB -0.420 32.164 32.600 -0.026 0.000 1.481 119 M HN 0.254 nan 8.290 nan 0.000 0.449 120 P HA 0.251 nan 4.420 nan 0.000 0.273 120 P C -0.905 176.378 177.300 -0.028 0.000 1.250 120 P CA -0.448 62.630 63.100 -0.038 0.000 0.793 120 P CB 0.087 31.769 31.700 -0.030 0.000 1.011 121 A N 0.636 123.441 122.820 -0.024 0.000 2.546 121 A HA 0.421 4.741 4.320 0.000 0.000 0.243 121 A C 0.324 177.899 177.584 -0.015 0.000 1.063 121 A CA 0.079 52.105 52.037 -0.018 0.000 0.757 121 A CB -0.795 18.196 19.000 -0.015 0.000 0.991 121 A HN 0.486 nan 8.150 nan 0.000 0.503 122 V N 0.389 120.295 119.914 -0.014 0.000 2.876 122 V HA 0.755 4.875 4.120 0.000 0.000 0.312 122 V C -0.647 175.441 176.094 -0.010 0.000 1.085 122 V CA -0.862 61.431 62.300 -0.012 0.000 0.945 122 V CB 1.895 33.711 31.823 -0.012 0.000 1.017 122 V HN 0.875 nan 8.190 nan 0.000 0.428 123 E N 2.685 122.880 120.200 -0.009 0.000 2.171 123 E HA 0.591 4.942 4.350 0.000 0.000 0.271 123 E C -1.540 175.054 176.600 -0.009 0.000 0.916 123 E CA -0.847 55.548 56.400 -0.008 0.000 0.774 123 E CB 2.238 31.934 29.700 -0.007 0.000 1.128 123 E HN 0.599 nan 8.360 nan 0.000 0.403 124 L N 3.038 124.255 121.223 -0.010 0.000 2.292 124 L HA 0.278 4.619 4.340 0.000 0.000 0.284 124 L C -0.721 176.143 176.870 -0.010 0.000 1.065 124 L CA -0.401 54.432 54.840 -0.010 0.000 0.806 124 L CB 1.546 43.598 42.059 -0.012 0.000 1.175 124 L HN 0.308 nan 8.230 nan 0.000 0.431 125 V N 3.244 123.152 119.914 -0.010 0.000 2.407 125 V HA 0.296 4.416 4.120 0.000 0.000 0.291 125 V C 0.079 176.165 176.094 -0.013 0.000 1.018 125 V CA -0.926 61.368 62.300 -0.010 0.000 0.842 125 V CB 1.451 33.270 31.823 -0.007 0.000 0.996 125 V HN 0.732 nan 8.190 nan 0.000 0.426 126 E N 3.982 124.173 120.200 -0.016 0.000 2.344 126 E HA 0.433 4.783 4.350 0.000 0.000 0.270 126 E C -0.511 176.075 176.600 -0.023 0.000 1.021 126 E CA -0.277 56.110 56.400 -0.022 0.000 0.887 126 E CB 1.339 31.024 29.700 -0.025 0.000 0.997 126 E HN 0.656 nan 8.360 nan 0.000 0.429 127 V N 1.104 121.000 119.914 -0.030 0.000 3.074 127 V HA 0.361 4.482 4.120 0.000 0.000 0.314 127 V C 0.505 176.553 176.094 -0.076 0.000 1.117 127 V CA -0.616 61.665 62.300 -0.033 0.000 1.014 127 V CB 1.862 33.678 31.823 -0.012 0.000 1.057 127 V HN 0.839 nan 8.190 nan 0.000 0.438 128 E N -0.262 119.878 120.200 -0.100 0.000 2.230 128 E HA 0.131 4.481 4.350 0.000 0.000 0.192 128 E C -0.234 176.040 176.600 -0.542 0.000 0.987 128 E CA 0.709 56.953 56.400 -0.260 0.000 0.841 128 E CB 0.150 29.743 29.700 -0.179 0.000 0.783 128 E HN 0.734 nan 8.360 nan 0.000 0.481 129 H N -0.900 118.168 119.070 -0.004 0.000 2.996 129 H HA 0.325 4.881 4.556 0.000 0.000 0.368 129 H C -0.453 174.873 175.328 -0.004 0.000 1.185 129 H CA -0.545 55.500 56.048 -0.004 0.000 1.160 129 H CB 1.350 31.110 29.762 -0.004 0.000 1.820 129 H HN -0.079 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.291 121.223 0.113 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.876 54.840 0.060 0.000 0.813 130 L CB 0.000 42.081 42.059 0.036 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502