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 3e1n_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIRE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.100 176.300 -0.333 0.000 1.140 1 M CA 0.000 55.074 55.300 -0.376 0.000 0.988 1 M CB 0.000 32.332 32.600 -0.447 0.000 1.302 2 K N 2.364 122.658 120.400 -0.176 0.000 2.412 2 K HA 0.352 4.669 4.320 -0.005 0.000 0.284 2 K C 0.262 176.794 176.600 -0.114 0.000 1.046 2 K CA 0.296 56.507 56.287 -0.128 0.000 0.999 2 K CB 0.839 33.294 32.500 -0.073 0.000 0.941 2 K HN 0.802 nan 8.250 nan 0.000 0.474 3 G N 2.041 110.779 108.800 -0.104 0.000 2.547 3 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.291 3 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.291 3 G C -0.617 174.277 174.900 -0.010 0.000 1.211 3 G CA -0.487 44.581 45.100 -0.054 0.000 0.950 3 G HN 0.693 nan 8.290 nan 0.000 0.504 4 D N -0.659 119.756 120.400 0.025 0.000 2.390 4 D HA 0.041 4.678 4.640 -0.005 0.000 0.249 4 D C 1.357 177.701 176.300 0.073 0.000 1.144 4 D CA -0.001 54.036 54.000 0.062 0.000 0.880 4 D CB 1.043 41.904 40.800 0.101 0.000 1.182 4 D HN 0.169 nan 8.370 nan 0.000 0.451 5 T N 3.828 118.412 114.554 0.050 0.000 2.720 5 T HA -0.205 4.142 4.350 -0.005 0.000 0.268 5 T C 1.778 176.488 174.700 0.016 0.000 1.037 5 T CA 1.343 63.455 62.100 0.021 0.000 1.144 5 T CB -0.009 68.858 68.868 -0.002 0.000 0.864 5 T HN 0.498 nan 8.240 nan 0.000 0.444 6 K N 0.587 121.011 120.400 0.040 0.000 2.148 6 K HA -0.032 4.286 4.320 -0.005 0.000 0.204 6 K C 2.159 178.806 176.600 0.078 0.000 1.050 6 K CA 0.684 56.933 56.287 -0.064 0.000 0.942 6 K CB -0.210 32.165 32.500 -0.208 0.000 0.724 6 K HN 0.118 nan 8.250 nan 0.000 0.446 7 V N 1.581 121.669 119.914 0.289 0.000 2.287 7 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 7 V C 2.195 178.403 176.094 0.189 0.000 1.053 7 V CA 1.854 64.347 62.300 0.323 0.000 1.027 7 V CB -0.359 31.611 31.823 0.246 0.000 0.646 7 V HN 0.328 nan 8.190 nan 0.000 0.447 8 I N 0.665 121.296 120.570 0.103 0.000 2.208 8 I HA -0.256 3.912 4.170 -0.005 0.000 0.245 8 I C 2.341 178.468 176.117 0.017 0.000 1.097 8 I CA 1.618 62.952 61.300 0.056 0.000 1.363 8 I CB -0.574 37.441 38.000 0.025 0.000 1.051 8 I HN 0.382 nan 8.210 nan 0.000 0.413 9 N N 0.160 118.835 118.700 -0.042 0.000 2.166 9 N HA -0.204 4.533 4.740 -0.005 0.000 0.186 9 N C 1.806 177.244 175.510 -0.120 0.000 1.019 9 N CA 1.433 54.409 53.050 -0.123 0.000 0.856 9 N CB -0.597 37.756 38.487 -0.223 0.000 0.993 9 N HN 0.334 nan 8.380 nan 0.000 0.426 10 Y N 1.042 121.297 120.300 -0.076 0.000 2.114 10 Y HA -0.079 4.468 4.550 -0.005 0.000 0.284 10 Y C 2.137 177.970 175.900 -0.112 0.000 1.143 10 Y CA 0.648 58.700 58.100 -0.081 0.000 1.135 10 Y CB -0.634 37.804 38.460 -0.037 0.000 0.980 10 Y HN -0.054 nan 8.280 nan 0.000 0.499 11 L N 0.324 121.608 121.223 0.103 0.000 2.013 11 L HA -0.272 4.065 4.340 -0.005 0.000 0.212 11 L C 2.088 178.859 176.870 -0.165 0.000 1.073 11 L CA 1.649 56.476 54.840 -0.023 0.000 0.753 11 L CB -1.297 40.831 42.059 0.116 0.000 0.890 11 L HN 0.266 nan 8.230 nan 0.000 0.432 12 N N -0.461 118.192 118.700 -0.078 0.000 2.166 12 N HA -0.208 4.529 4.740 -0.005 0.000 0.186 12 N C 1.897 177.331 175.510 -0.128 0.000 1.019 12 N CA 1.062 54.057 53.050 -0.092 0.000 0.856 12 N CB -0.033 38.419 38.487 -0.058 0.000 0.993 12 N HN 0.400 nan 8.380 nan 0.000 0.426 13 K N 0.977 121.309 120.400 -0.115 0.000 2.025 13 K HA -0.019 4.298 4.320 -0.005 0.000 0.207 13 K C 2.109 178.624 176.600 -0.143 0.000 1.049 13 K CA 0.695 56.922 56.287 -0.100 0.000 0.933 13 K CB -0.069 32.396 32.500 -0.059 0.000 0.714 13 K HN 0.063 nan 8.250 nan 0.000 0.438 14 L N 0.971 122.051 121.223 -0.239 0.000 2.017 14 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 14 L C 2.539 179.125 176.870 -0.474 0.000 1.073 14 L CA 0.632 55.236 54.840 -0.393 0.000 0.745 14 L CB -0.611 41.057 42.059 -0.653 0.000 0.894 14 L HN 0.280 nan 8.230 nan 0.000 0.432 15 L N 0.622 121.507 121.223 -0.563 0.000 2.043 15 L HA -0.144 4.194 4.340 -0.005 0.000 0.212 15 L C 2.332 179.142 176.870 -0.100 0.000 1.075 15 L CA 2.252 56.950 54.840 -0.237 0.000 0.752 15 L CB -1.233 40.759 42.059 -0.112 0.000 0.891 15 L HN 0.162 nan 8.230 nan 0.000 0.432 16 G N -0.772 107.962 108.800 -0.111 0.000 2.440 16 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.218 16 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.218 16 G C 1.454 176.318 174.900 -0.060 0.000 1.154 16 G CA 0.880 45.937 45.100 -0.072 0.000 0.767 16 G HN 0.485 nan 8.290 nan 0.000 0.552 17 N N 0.813 119.477 118.700 -0.061 0.000 2.084 17 N HA -0.073 4.665 4.740 -0.005 0.000 0.190 17 N C 2.179 177.675 175.510 -0.024 0.000 1.030 17 N CA 1.134 54.165 53.050 -0.031 0.000 0.849 17 N CB -0.289 38.193 38.487 -0.007 0.000 1.012 17 N HN 0.273 nan 8.380 nan 0.000 0.423 18 E N 0.976 121.185 120.200 0.015 0.000 2.085 18 E HA -0.098 4.250 4.350 -0.005 0.000 0.194 18 E C 2.013 178.593 176.600 -0.033 0.000 0.994 18 E CA 0.612 57.045 56.400 0.055 0.000 0.801 18 E CB -0.309 29.500 29.700 0.182 0.000 0.743 18 E HN 0.354 nan 8.360 nan 0.000 0.453 19 L N 0.730 121.931 121.223 -0.036 0.000 2.291 19 L HA -0.025 4.312 4.340 -0.005 0.000 0.214 19 L C 2.638 179.446 176.870 -0.105 0.000 1.120 19 L CA 0.931 55.732 54.840 -0.066 0.000 0.799 19 L CB -1.967 40.062 42.059 -0.050 0.000 0.925 19 L HN 0.037 nan 8.230 nan 0.000 0.446 20 V N 0.528 120.377 119.914 -0.109 0.000 2.379 20 V HA -0.081 4.036 4.120 -0.005 0.000 0.245 20 V C 2.788 178.730 176.094 -0.253 0.000 1.044 20 V CA 1.551 63.769 62.300 -0.138 0.000 1.036 20 V CB -0.461 31.306 31.823 -0.093 0.000 0.664 20 V HN 0.281 nan 8.190 nan 0.000 0.453 21 A N 0.524 123.138 122.820 -0.343 0.000 1.908 21 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 21 A C 2.196 179.295 177.584 -0.809 0.000 1.181 21 A CA 2.413 53.965 52.037 -0.808 0.000 0.627 21 A CB -0.812 17.804 19.000 -0.640 0.000 0.818 21 A HN 0.645 nan 8.150 nan 0.000 0.445 22 I N -0.006 120.346 120.570 -0.363 0.000 2.118 22 I HA -0.350 3.817 4.170 -0.005 0.000 0.241 22 I C 2.375 178.418 176.117 -0.122 0.000 1.070 22 I CA 1.970 63.153 61.300 -0.194 0.000 1.327 22 I CB -0.518 37.406 38.000 -0.127 0.000 1.034 22 I HN 0.478 nan 8.210 nan 0.000 0.405 23 N N -0.162 118.453 118.700 -0.141 0.000 2.106 23 N HA -0.250 4.487 4.740 -0.005 0.000 0.188 23 N C 1.883 177.351 175.510 -0.071 0.000 1.029 23 N CA 0.915 53.920 53.050 -0.074 0.000 0.848 23 N CB -0.129 38.305 38.487 -0.089 0.000 1.007 23 N HN 0.417 nan 8.380 nan 0.000 0.423 24 Q N 0.139 119.828 119.800 -0.185 0.000 2.124 24 Q HA -0.167 4.171 4.340 -0.005 0.000 0.202 24 Q C 1.258 177.153 176.000 -0.176 0.000 0.977 24 Q CA 1.325 56.978 55.803 -0.251 0.000 0.850 24 Q CB 0.047 28.641 28.738 -0.240 0.000 0.901 24 Q HN 0.417 nan 8.270 nan 0.000 0.429 25 Y N -0.791 119.437 120.300 -0.121 0.000 2.286 25 Y HA -0.096 4.452 4.550 -0.004 0.000 0.293 25 Y C 1.894 177.802 175.900 0.012 0.000 1.124 25 Y CA 0.224 58.306 58.100 -0.028 0.000 1.178 25 Y CB -0.962 37.493 38.460 -0.008 0.000 1.010 25 Y HN 0.185 nan 8.280 nan 0.000 0.536 26 F N -0.063 119.924 119.950 0.062 0.000 2.102 26 F HA -0.205 4.320 4.527 -0.004 0.000 0.298 26 F C 2.386 178.196 175.800 0.017 0.000 1.105 26 F CA 1.222 59.246 58.000 0.041 0.000 1.239 26 F CB -0.468 38.528 39.000 -0.007 0.000 0.991 26 F HN -0.034 nan 8.300 nan 0.000 0.474 27 L N -0.580 120.717 121.223 0.124 0.000 1.994 27 L HA -0.306 4.032 4.340 -0.005 0.000 0.208 27 L C 2.484 179.294 176.870 -0.101 0.000 1.071 27 L CA 1.979 56.820 54.840 0.003 0.000 0.745 27 L CB -0.781 41.261 42.059 -0.029 0.000 0.892 27 L HN 0.260 nan 8.230 nan 0.000 0.431 28 H N -0.928 118.043 119.070 -0.164 0.000 2.289 28 H HA -0.231 4.323 4.556 -0.004 0.000 0.296 28 H C 2.270 177.274 175.328 -0.541 0.000 1.091 28 H CA 0.995 56.795 56.048 -0.413 0.000 1.274 28 H CB -0.036 29.615 29.762 -0.186 0.000 1.364 28 H HN 0.547 nan 8.280 nan 0.000 0.490 29 A N 1.571 124.358 122.820 -0.055 0.000 1.869 29 A HA -0.256 4.062 4.320 -0.005 0.000 0.218 29 A C 2.283 179.784 177.584 -0.139 0.000 1.203 29 A CA 1.955 53.989 52.037 -0.004 0.000 0.638 29 A CB -0.391 18.556 19.000 -0.089 0.000 0.831 29 A HN 0.332 nan 8.150 nan 0.000 0.450 30 R N -1.124 119.212 120.500 -0.273 0.000 2.189 30 R HA 0.066 4.403 4.340 -0.005 0.000 0.218 30 R C 2.109 178.229 176.300 -0.301 0.000 1.074 30 R CA 1.076 57.030 56.100 -0.244 0.000 0.991 30 R CB -0.551 29.623 30.300 -0.210 0.000 0.883 30 R HN 0.645 nan 8.270 nan 0.000 0.457 31 M N -0.258 119.068 119.600 -0.457 0.000 2.077 31 M HA -0.096 4.381 4.480 -0.005 0.000 0.261 31 M C 1.924 177.721 176.300 -0.838 0.000 1.070 31 M CA 1.899 56.715 55.300 -0.808 0.000 1.125 31 M CB -0.378 31.663 32.600 -0.932 0.000 1.339 31 M HN 0.017 nan 8.290 nan 0.000 0.409 32 F N 0.253 120.006 119.950 -0.329 0.000 2.126 32 F HA -0.276 4.248 4.527 -0.005 0.000 0.299 32 F C 2.596 178.379 175.800 -0.030 0.000 1.096 32 F CA 1.134 59.102 58.000 -0.054 0.000 1.255 32 F CB -0.406 38.625 39.000 0.052 0.000 0.997 32 F HN 0.130 nan 8.300 nan 0.000 0.479 33 K N 0.939 121.386 120.400 0.079 0.000 2.026 33 K HA -0.242 4.075 4.320 -0.005 0.000 0.208 33 K C 2.110 178.717 176.600 0.010 0.000 1.048 33 K CA 1.552 57.856 56.287 0.028 0.000 0.929 33 K CB -0.399 32.074 32.500 -0.045 0.000 0.713 33 K HN 0.135 nan 8.250 nan 0.000 0.439 34 N N 0.043 118.692 118.700 -0.085 0.000 2.060 34 N HA -0.207 4.530 4.740 -0.005 0.000 0.195 34 N C 1.240 176.803 175.510 0.088 0.000 1.028 34 N CA 1.524 54.531 53.050 -0.072 0.000 0.861 34 N CB -0.156 38.201 38.487 -0.216 0.000 1.029 34 N HN 0.371 nan 8.380 nan 0.000 0.428 35 W N 0.360 121.702 121.300 0.070 0.000 2.961 35 W HA 0.190 4.849 4.660 -0.001 0.000 0.240 35 W C 1.663 178.221 176.519 0.064 0.000 1.305 35 W CA 1.014 58.405 57.345 0.076 0.000 1.465 35 W CB -1.185 28.346 29.460 0.119 0.000 1.135 35 W HN 0.408 nan 8.180 nan 0.000 0.688 36 G N -0.294 108.656 108.800 0.249 0.000 2.176 36 G HA2 -0.288 3.670 3.960 -0.005 0.000 0.253 36 G HA3 -0.288 3.670 3.960 -0.005 0.000 0.253 36 G C 0.136 175.114 174.900 0.130 0.000 0.979 36 G CA -0.147 45.042 45.100 0.149 0.000 0.641 36 G HN 0.036 nan 8.290 nan 0.000 0.530 37 L N 1.142 122.482 121.223 0.196 0.000 2.511 37 L HA 0.364 4.701 4.340 -0.005 0.000 0.239 37 L C 1.811 178.721 176.870 0.067 0.000 1.400 37 L CA 0.611 55.524 54.840 0.122 0.000 1.226 37 L CB -0.041 42.129 42.059 0.185 0.000 1.475 37 L HN 0.269 nan 8.230 nan 0.000 0.428 38 K N 0.207 120.629 120.400 0.037 0.000 2.160 38 K HA -0.174 4.144 4.320 -0.005 0.000 0.206 38 K C 2.240 178.838 176.600 -0.004 0.000 1.047 38 K CA 1.227 57.523 56.287 0.015 0.000 0.930 38 K CB 0.066 32.564 32.500 -0.002 0.000 0.720 38 K HN 0.249 nan 8.250 nan 0.000 0.450 39 R N -0.071 120.413 120.500 -0.027 0.000 2.090 39 R HA -0.044 4.293 4.340 -0.005 0.000 0.228 39 R C 1.739 178.030 176.300 -0.016 0.000 1.110 39 R CA 0.956 57.037 56.100 -0.031 0.000 0.973 39 R CB -0.224 30.043 30.300 -0.056 0.000 0.869 39 R HN 0.166 nan 8.270 nan 0.000 0.440 40 L N 1.307 122.495 121.223 -0.058 0.000 2.240 40 L HA -0.068 4.269 4.340 -0.005 0.000 0.211 40 L C 2.007 178.922 176.870 0.076 0.000 1.106 40 L CA 1.501 56.282 54.840 -0.098 0.000 0.793 40 L CB -1.213 40.482 42.059 -0.606 0.000 0.927 40 L HN 0.232 nan 8.230 nan 0.000 0.446 41 N N -0.364 118.414 118.700 0.130 0.000 2.106 41 N HA -0.197 4.540 4.740 -0.005 0.000 0.188 41 N C 1.438 176.997 175.510 0.081 0.000 1.029 41 N CA 1.589 54.732 53.050 0.155 0.000 0.848 41 N CB 0.048 38.583 38.487 0.079 0.000 1.007 41 N HN 0.206 nan 8.380 nan 0.000 0.423 42 D N -0.192 120.222 120.400 0.023 0.000 2.104 42 D HA -0.133 4.505 4.640 -0.005 0.000 0.194 42 D C 2.081 178.400 176.300 0.032 0.000 0.994 42 D CA 1.126 55.135 54.000 0.015 0.000 0.830 42 D CB -0.604 40.179 40.800 -0.028 0.000 0.959 42 D HN 0.162 nan 8.370 nan 0.000 0.452 43 V N 1.539 121.417 119.914 -0.059 0.000 2.270 43 V HA -0.183 3.934 4.120 -0.005 0.000 0.245 43 V C 2.389 178.368 176.094 -0.192 0.000 1.043 43 V CA 1.566 63.723 62.300 -0.239 0.000 1.014 43 V CB -0.391 31.085 31.823 -0.577 0.000 0.645 43 V HN 0.174 nan 8.190 nan 0.000 0.447 44 E N -0.663 119.502 120.200 -0.058 0.000 2.110 44 E HA -0.248 4.099 4.350 -0.005 0.000 0.193 44 E C 2.081 178.710 176.600 0.049 0.000 0.988 44 E CA 1.587 57.990 56.400 0.005 0.000 0.804 44 E CB -0.340 29.494 29.700 0.224 0.000 0.745 44 E HN 0.768 nan 8.360 nan 0.000 0.458 45 Y N 1.366 121.646 120.300 -0.034 0.000 2.128 45 Y HA -0.317 4.230 4.550 -0.005 0.000 0.284 45 Y C 2.535 178.454 175.900 0.031 0.000 1.154 45 Y CA 2.382 60.459 58.100 -0.038 0.000 1.149 45 Y CB -0.497 37.921 38.460 -0.070 0.000 0.976 45 Y HN 0.153 nan 8.280 nan 0.000 0.505 46 H N 0.191 119.268 119.070 0.012 0.000 2.319 46 H HA -0.159 4.394 4.556 -0.005 0.000 0.299 46 H C 1.980 177.213 175.328 -0.158 0.000 1.092 46 H CA 2.467 58.467 56.048 -0.081 0.000 1.302 46 H CB -0.196 29.526 29.762 -0.067 0.000 1.373 46 H HN 0.528 nan 8.280 nan 0.000 0.497 47 E N -0.594 119.478 120.200 -0.213 0.000 2.150 47 E HA -0.168 4.180 4.350 -0.005 0.000 0.193 47 E C 2.409 178.918 176.600 -0.151 0.000 0.985 47 E CA 0.876 57.085 56.400 -0.319 0.000 0.814 47 E CB -0.148 29.258 29.700 -0.489 0.000 0.752 47 E HN 0.365 nan 8.360 nan 0.000 0.466 48 S N 0.683 116.350 115.700 -0.054 0.000 2.359 48 S HA -0.162 4.305 4.470 -0.005 0.000 0.223 48 S C 1.979 176.482 174.600 -0.162 0.000 1.039 48 S CA 0.942 59.133 58.200 -0.015 0.000 1.042 48 S CB -0.085 63.151 63.200 0.059 0.000 0.915 48 S HN 0.127 nan 8.310 nan 0.000 0.439 49 I N 2.006 122.392 120.570 -0.307 0.000 2.163 49 I HA -0.157 4.010 4.170 -0.005 0.000 0.243 49 I C 2.132 178.081 176.117 -0.280 0.000 1.085 49 I CA 1.458 62.583 61.300 -0.291 0.000 1.347 49 I CB -1.836 35.981 38.000 -0.305 0.000 1.044 49 I HN 0.260 nan 8.210 nan 0.000 0.408 50 D N 0.834 121.018 120.400 -0.360 0.000 2.116 50 D HA -0.187 4.450 4.640 -0.005 0.000 0.193 50 D C 2.143 178.164 176.300 -0.465 0.000 0.998 50 D CA 1.199 54.971 54.000 -0.379 0.000 0.836 50 D CB -0.050 40.609 40.800 -0.234 0.000 0.951 50 D HN 0.304 nan 8.370 nan 0.000 0.449 51 E N -0.334 119.722 120.200 -0.240 0.000 2.150 51 E HA -0.087 4.260 4.350 -0.005 0.000 0.193 51 E C 2.227 178.781 176.600 -0.077 0.000 0.985 51 E CA 0.401 56.733 56.400 -0.112 0.000 0.814 51 E CB -0.281 29.406 29.700 -0.021 0.000 0.752 51 E HN 0.457 nan 8.360 nan 0.000 0.466 52 M N 0.541 120.072 119.600 -0.116 0.000 2.117 52 M HA -0.141 4.336 4.480 -0.005 0.000 0.262 52 M C 2.141 178.405 176.300 -0.061 0.000 1.065 52 M CA 1.403 56.656 55.300 -0.079 0.000 1.114 52 M CB -0.204 32.335 32.600 -0.102 0.000 1.361 52 M HN -0.040 nan 8.290 nan 0.000 0.408 53 K N -0.532 119.796 120.400 -0.119 0.000 2.063 53 K HA -0.173 4.144 4.320 -0.005 0.000 0.208 53 K C 1.697 178.300 176.600 0.005 0.000 1.048 53 K CA 1.544 57.783 56.287 -0.080 0.000 0.928 53 K CB -0.464 31.964 32.500 -0.120 0.000 0.713 53 K HN 0.584 nan 8.250 nan 0.000 0.442 54 H N 0.196 119.244 119.070 -0.037 0.000 2.321 54 H HA -0.099 4.454 4.556 -0.005 0.000 0.300 54 H C 2.283 177.594 175.328 -0.029 0.000 1.087 54 H CA 0.754 56.756 56.048 -0.077 0.000 1.319 54 H CB -0.021 29.765 29.762 0.040 0.000 1.379 54 H HN 0.276 nan 8.280 nan 0.000 0.501 55 A N 1.093 124.048 122.820 0.224 0.000 1.883 55 A HA -0.274 4.043 4.320 -0.005 0.000 0.217 55 A C 2.052 179.725 177.584 0.148 0.000 1.186 55 A CA 2.069 54.245 52.037 0.233 0.000 0.624 55 A CB -0.558 18.515 19.000 0.122 0.000 0.822 55 A HN 0.414 nan 8.150 nan 0.000 0.444 56 D N -0.654 119.785 120.400 0.064 0.000 2.104 56 D HA -0.170 4.467 4.640 -0.005 0.000 0.194 56 D C 2.172 178.485 176.300 0.020 0.000 0.994 56 D CA 1.487 55.507 54.000 0.034 0.000 0.830 56 D CB -0.228 40.575 40.800 0.005 0.000 0.959 56 D HN 0.461 nan 8.370 nan 0.000 0.452 57 R N -1.247 119.231 120.500 -0.038 0.000 2.081 57 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 57 R C 2.484 178.737 176.300 -0.078 0.000 1.131 57 R CA 1.288 57.325 56.100 -0.104 0.000 0.960 57 R CB -0.442 29.736 30.300 -0.204 0.000 0.856 57 R HN 0.327 nan 8.270 nan 0.000 0.436 58 Y N 0.728 121.059 120.300 0.051 0.000 2.165 58 Y HA -0.192 4.355 4.550 -0.005 0.000 0.286 58 Y C 2.163 178.093 175.900 0.049 0.000 1.155 58 Y CA 1.078 59.207 58.100 0.049 0.000 1.164 58 Y CB -0.459 38.028 38.460 0.044 0.000 0.978 58 Y HN 0.008 nan 8.280 nan 0.000 0.513 59 I N -0.101 120.586 120.570 0.195 0.000 2.226 59 I HA -0.286 3.882 4.170 -0.005 0.000 0.245 59 I C 2.151 178.331 176.117 0.105 0.000 1.100 59 I CA 1.609 62.983 61.300 0.124 0.000 1.374 59 I CB -0.376 37.674 38.000 0.084 0.000 1.057 59 I HN 0.270 nan 8.210 nan 0.000 0.413 60 E N 0.098 120.351 120.200 0.088 0.000 2.152 60 E HA -0.229 4.118 4.350 -0.005 0.000 0.192 60 E C 2.175 178.854 176.600 0.133 0.000 0.983 60 E CA 0.663 57.113 56.400 0.084 0.000 0.818 60 E CB -0.018 29.707 29.700 0.041 0.000 0.758 60 E HN 0.238 nan 8.360 nan 0.000 0.467 61 R N 1.387 121.970 120.500 0.140 0.000 2.057 61 R HA -0.048 4.289 4.340 -0.005 0.000 0.229 61 R C 2.099 178.521 176.300 0.203 0.000 1.136 61 R CA 1.132 57.349 56.100 0.196 0.000 0.952 61 R CB -0.576 29.824 30.300 0.168 0.000 0.848 61 R HN 0.097 nan 8.270 nan 0.000 0.430 62 I N 0.375 121.041 120.570 0.161 0.000 2.151 62 I HA -0.321 3.847 4.170 -0.005 0.000 0.243 62 I C 1.800 177.970 176.117 0.088 0.000 1.080 62 I CA 1.017 62.384 61.300 0.112 0.000 1.339 62 I CB -0.381 37.674 38.000 0.093 0.000 1.039 62 I HN 0.172 nan 8.210 nan 0.000 0.409 63 L N -0.101 121.186 121.223 0.105 0.000 2.046 63 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 63 L C 2.323 179.264 176.870 0.119 0.000 1.077 63 L CA 1.842 56.737 54.840 0.091 0.000 0.747 63 L CB -1.305 40.809 42.059 0.093 0.000 0.896 63 L HN 0.225 nan 8.230 nan 0.000 0.432 64 F N 0.116 120.083 119.950 0.028 0.000 2.113 64 F HA -0.161 4.363 4.527 -0.005 0.000 0.297 64 F C 2.033 177.848 175.800 0.026 0.000 1.103 64 F CA 1.341 59.356 58.000 0.024 0.000 1.248 64 F CB -0.398 38.617 39.000 0.025 0.000 0.999 64 F HN -0.017 nan 8.300 nan 0.000 0.475 65 L N 0.605 121.716 121.223 -0.187 0.000 2.675 65 L HA -0.045 4.292 4.340 -0.005 0.000 0.238 65 L C 0.430 177.197 176.870 -0.173 0.000 1.155 65 L CA 0.890 55.569 54.840 -0.268 0.000 0.881 65 L CB -1.047 40.970 42.059 -0.070 0.000 1.008 65 L HN 0.268 nan 8.230 nan 0.000 0.443 66 E N -0.916 119.211 120.200 -0.123 0.000 2.694 66 E HA -0.167 4.181 4.350 -0.005 0.000 0.272 66 E C 0.660 177.238 176.600 -0.037 0.000 1.040 66 E CA 0.251 56.608 56.400 -0.072 0.000 0.809 66 E CB -1.604 28.039 29.700 -0.094 0.000 1.389 66 E HN 0.643 nan 8.360 nan 0.000 0.413 67 G N -0.250 108.541 108.800 -0.016 0.000 2.705 67 G HA2 0.618 4.576 3.960 -0.005 0.000 0.299 67 G HA3 0.618 4.576 3.960 -0.005 0.000 0.299 67 G C -0.762 174.140 174.900 0.004 0.000 1.315 67 G CA -0.818 44.279 45.100 -0.006 0.000 1.045 67 G HN -0.013 nan 8.290 nan 0.000 0.517 68 L N 1.663 122.886 121.223 -0.000 0.000 2.276 68 L HA 0.389 4.726 4.340 -0.005 0.000 0.286 68 L C -2.052 174.821 176.870 0.005 0.000 1.024 68 L CA -2.401 52.440 54.840 0.002 0.000 0.826 68 L CB 0.864 42.919 42.059 -0.006 0.000 1.211 68 L HN 0.207 nan 8.230 nan 0.000 0.422 69 P HA 0.077 nan 4.420 nan 0.000 0.268 69 P C -0.359 176.942 177.300 0.002 0.000 1.204 69 P CA -0.080 63.030 63.100 0.018 0.000 0.768 69 P CB 0.503 32.224 31.700 0.034 0.000 0.842 70 N N 3.142 121.837 118.700 -0.009 0.000 2.546 70 N HA 0.170 4.908 4.740 -0.005 0.000 0.238 70 N C -0.415 175.083 175.510 -0.019 0.000 0.984 70 N CA -0.251 52.788 53.050 -0.018 0.000 0.935 70 N CB -0.012 38.458 38.487 -0.029 0.000 1.122 70 N HN 0.118 nan 8.380 nan 0.000 0.510 71 L N 2.675 123.888 121.223 -0.016 0.000 2.769 71 L HA 0.284 4.622 4.340 -0.005 0.000 0.240 71 L C 1.857 178.712 176.870 -0.025 0.000 1.163 71 L CA 0.146 54.974 54.840 -0.020 0.000 0.962 71 L CB 0.236 42.286 42.059 -0.015 0.000 1.258 71 L HN 0.540 nan 8.230 nan 0.000 0.513 72 Q N 0.003 119.788 119.800 -0.025 0.000 2.123 72 Q HA 0.022 4.359 4.340 -0.005 0.000 0.196 72 Q C -0.012 175.971 176.000 -0.028 0.000 0.958 72 Q CA 1.076 56.864 55.803 -0.025 0.000 0.841 72 Q CB 0.438 29.162 28.738 -0.023 0.000 0.915 72 Q HN 0.296 nan 8.270 nan 0.000 0.455 73 D N 0.653 121.034 120.400 -0.031 0.000 2.225 73 D HA 0.281 4.918 4.640 -0.005 0.000 0.248 73 D C -1.000 175.278 176.300 -0.036 0.000 1.096 73 D CA -0.271 53.709 54.000 -0.032 0.000 0.863 73 D CB 1.574 42.354 40.800 -0.034 0.000 1.156 73 D HN 0.119 nan 8.370 nan 0.000 0.450 74 L N 2.002 123.204 121.223 -0.035 0.000 2.349 74 L HA 0.471 4.808 4.340 -0.005 0.000 0.278 74 L C 0.599 177.448 176.870 -0.035 0.000 0.996 74 L CA -0.338 54.479 54.840 -0.039 0.000 0.825 74 L CB 1.632 43.667 42.059 -0.040 0.000 1.243 74 L HN 0.433 nan 8.230 nan 0.000 0.412 75 G N 2.940 111.718 108.800 -0.037 0.000 2.647 75 G HA2 0.048 4.005 3.960 -0.005 0.000 0.271 75 G HA3 0.048 4.005 3.960 -0.005 0.000 0.271 75 G C -0.445 174.439 174.900 -0.026 0.000 1.300 75 G CA -0.582 44.501 45.100 -0.030 0.000 0.997 75 G HN 0.645 nan 8.290 nan 0.000 0.533 76 K N -0.237 120.153 120.400 -0.017 0.000 2.349 76 K HA 0.174 4.491 4.320 -0.005 0.000 0.288 76 K C -0.509 176.084 176.600 -0.012 0.000 1.058 76 K CA -0.544 55.737 56.287 -0.010 0.000 0.953 76 K CB 0.361 32.861 32.500 0.000 0.000 0.997 76 K HN 0.055 nan 8.250 nan 0.000 0.477 77 L N 3.865 125.077 121.223 -0.018 0.000 2.380 77 L HA 0.108 4.446 4.340 -0.005 0.000 0.273 77 L C 0.186 177.061 176.870 0.008 0.000 1.138 77 L CA 0.305 55.132 54.840 -0.022 0.000 0.832 77 L CB 0.575 42.611 42.059 -0.038 0.000 1.124 77 L HN 0.549 nan 8.230 nan 0.000 0.454 78 N N 3.589 122.309 118.700 0.032 0.000 2.569 78 N HA 0.270 5.007 4.740 -0.005 0.000 0.254 78 N C 0.349 175.932 175.510 0.122 0.000 1.004 78 N CA -0.403 52.689 53.050 0.069 0.000 0.904 78 N CB 0.619 39.151 38.487 0.076 0.000 1.165 78 N HN 0.357 nan 8.380 nan 0.000 0.513 79 I N 1.495 122.139 120.570 0.123 0.000 2.296 79 I HA 0.283 4.451 4.170 -0.005 0.000 0.242 79 I C 1.377 177.664 176.117 0.284 0.000 1.087 79 I CA 1.332 62.764 61.300 0.220 0.000 1.393 79 I CB -1.809 36.263 38.000 0.119 0.000 1.093 79 I HN 0.738 nan 8.210 nan 0.000 0.421 80 G N 1.249 110.146 108.800 0.161 0.000 2.733 80 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.686 80 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.686 80 G C 0.093 175.072 174.900 0.133 0.000 1.373 80 G CA -0.175 45.002 45.100 0.129 0.000 0.838 80 G HN 0.402 nan 8.290 nan 0.000 0.588 81 E N -0.051 120.225 120.200 0.127 0.000 2.511 81 E HA 0.270 4.618 4.350 -0.005 0.000 0.209 81 E C 0.413 177.146 176.600 0.223 0.000 0.986 81 E CA 0.719 57.222 56.400 0.173 0.000 0.974 81 E CB 0.460 30.233 29.700 0.122 0.000 1.030 81 E HN 0.822 nan 8.360 nan 0.000 0.490 82 D N -2.484 118.015 120.400 0.166 0.000 2.570 82 D HA 0.152 4.790 4.640 -0.005 0.000 0.244 82 D C 0.800 177.210 176.300 0.183 0.000 1.178 82 D CA -0.825 53.244 54.000 0.115 0.000 0.881 82 D CB 1.255 42.052 40.800 -0.004 0.000 1.453 82 D HN -0.269 nan 8.370 nan 0.000 0.447 83 V N 0.169 120.218 119.914 0.225 0.000 2.250 83 V HA -0.309 3.808 4.120 -0.005 0.000 0.250 83 V C 2.315 178.496 176.094 0.145 0.000 1.060 83 V CA 2.416 64.915 62.300 0.332 0.000 1.030 83 V CB -0.806 31.177 31.823 0.265 0.000 0.643 83 V HN 0.756 nan 8.190 nan 0.000 0.445 84 E N -0.267 119.950 120.200 0.028 0.000 2.038 84 E HA -0.297 4.050 4.350 -0.005 0.000 0.195 84 E C 2.362 178.965 176.600 0.006 0.000 1.000 84 E CA 1.680 58.059 56.400 -0.034 0.000 0.803 84 E CB -0.146 29.512 29.700 -0.070 0.000 0.750 84 E HN 0.716 nan 8.360 nan 0.000 0.448 85 E N 0.044 120.261 120.200 0.027 0.000 2.118 85 E HA -0.231 4.116 4.350 -0.005 0.000 0.195 85 E C 2.263 178.894 176.600 0.051 0.000 0.992 85 E CA 1.914 58.338 56.400 0.041 0.000 0.804 85 E CB -0.084 29.647 29.700 0.052 0.000 0.741 85 E HN 0.391 nan 8.360 nan 0.000 0.458 86 M N -0.945 118.668 119.600 0.023 0.000 2.236 86 M HA -0.042 4.436 4.480 -0.005 0.000 0.266 86 M C 1.914 178.206 176.300 -0.013 0.000 1.070 86 M CA 0.752 55.979 55.300 -0.122 0.000 1.137 86 M CB -0.285 31.967 32.600 -0.580 0.000 1.378 86 M HN 0.032 nan 8.290 nan 0.000 0.426 87 L N 1.155 122.419 121.223 0.069 0.000 2.042 87 L HA -0.059 4.278 4.340 -0.005 0.000 0.210 87 L C 2.814 179.735 176.870 0.085 0.000 1.076 87 L CA 1.840 56.738 54.840 0.096 0.000 0.749 87 L CB -1.216 40.852 42.059 0.014 0.000 0.893 87 L HN 0.377 nan 8.230 nan 0.000 0.432 88 R N -1.473 119.060 120.500 0.055 0.000 2.120 88 R HA -0.140 4.197 4.340 -0.005 0.000 0.234 88 R C 2.576 178.936 176.300 0.100 0.000 1.123 88 R CA 1.324 57.455 56.100 0.053 0.000 0.975 88 R CB -0.134 30.182 30.300 0.028 0.000 0.866 88 R HN 0.322 nan 8.270 nan 0.000 0.446 89 S N 0.349 116.134 115.700 0.141 0.000 2.371 89 S HA -0.120 4.347 4.470 -0.005 0.000 0.224 89 S C 1.209 175.953 174.600 0.241 0.000 1.029 89 S CA 1.379 59.690 58.200 0.185 0.000 0.978 89 S CB -0.126 63.212 63.200 0.230 0.000 0.833 89 S HN 0.297 nan 8.310 nan 0.000 0.466 90 D N 1.385 121.970 120.400 0.310 0.000 2.104 90 D HA -0.102 4.536 4.640 -0.005 0.000 0.194 90 D C 1.928 178.380 176.300 0.254 0.000 0.994 90 D CA 0.989 55.199 54.000 0.350 0.000 0.830 90 D CB -0.653 40.294 40.800 0.245 0.000 0.959 90 D HN 0.366 nan 8.370 nan 0.000 0.452 91 L N 1.104 122.432 121.223 0.175 0.000 2.012 91 L HA -0.135 4.202 4.340 -0.005 0.000 0.210 91 L C 2.130 179.084 176.870 0.138 0.000 1.073 91 L CA 2.005 56.930 54.840 0.142 0.000 0.748 91 L CB -0.878 41.234 42.059 0.089 0.000 0.891 91 L HN -0.006 nan 8.230 nan 0.000 0.431 92 A N -0.940 121.956 122.820 0.127 0.000 1.972 92 A HA -0.182 4.135 4.320 -0.005 0.000 0.219 92 A C 2.226 179.883 177.584 0.122 0.000 1.169 92 A CA 1.798 53.899 52.037 0.107 0.000 0.635 92 A CB -0.913 18.140 19.000 0.089 0.000 0.810 92 A HN 0.484 nan 8.150 nan 0.000 0.446 93 L N -0.160 121.160 121.223 0.162 0.000 2.056 93 L HA -0.111 4.226 4.340 -0.005 0.000 0.207 93 L C 2.257 179.235 176.870 0.180 0.000 1.078 93 L CA 2.032 56.970 54.840 0.164 0.000 0.749 93 L CB -0.552 41.632 42.059 0.209 0.000 0.901 93 L HN 0.372 nan 8.230 nan 0.000 0.433 94 E N -0.630 119.708 120.200 0.231 0.000 2.047 94 E HA -0.185 4.163 4.350 -0.005 0.000 0.191 94 E C 2.211 178.909 176.600 0.162 0.000 0.987 94 E CA 0.964 57.506 56.400 0.238 0.000 0.799 94 E CB -0.385 29.477 29.700 0.271 0.000 0.752 94 E HN 0.293 nan 8.360 nan 0.000 0.449 95 L N 1.952 123.254 121.223 0.132 0.000 2.042 95 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 95 L C 1.876 178.795 176.870 0.082 0.000 1.076 95 L CA 1.679 56.577 54.840 0.096 0.000 0.749 95 L CB -0.935 41.172 42.059 0.081 0.000 0.893 95 L HN 0.034 nan 8.230 nan 0.000 0.432 96 D N -0.968 119.482 120.400 0.083 0.000 2.144 96 D HA -0.103 4.534 4.640 -0.005 0.000 0.200 96 D C 2.113 178.452 176.300 0.065 0.000 0.978 96 D CA 1.316 55.356 54.000 0.066 0.000 0.833 96 D CB -0.136 40.699 40.800 0.058 0.000 0.961 96 D HN 0.393 nan 8.370 nan 0.000 0.470 97 G N 0.692 109.542 108.800 0.084 0.000 2.408 97 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.217 97 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.217 97 G C 1.707 176.650 174.900 0.071 0.000 1.150 97 G CA 0.977 46.126 45.100 0.081 0.000 0.776 97 G HN 0.363 nan 8.290 nan 0.000 0.542 98 A N 0.675 123.541 122.820 0.077 0.000 1.898 98 A HA 0.022 4.339 4.320 -0.005 0.000 0.216 98 A C 2.179 179.787 177.584 0.040 0.000 1.181 98 A CA 2.075 54.147 52.037 0.058 0.000 0.620 98 A CB -0.406 18.632 19.000 0.063 0.000 0.819 98 A HN 0.383 nan 8.150 nan 0.000 0.442 99 K N 0.064 120.490 120.400 0.043 0.000 1.991 99 K HA -0.221 4.096 4.320 -0.005 0.000 0.212 99 K C 1.822 178.440 176.600 0.029 0.000 1.049 99 K CA 2.022 58.330 56.287 0.034 0.000 0.932 99 K CB -0.365 32.158 32.500 0.038 0.000 0.717 99 K HN 0.676 nan 8.250 nan 0.000 0.441 100 N N 0.473 119.195 118.700 0.037 0.000 2.149 100 N HA -0.186 4.552 4.740 -0.005 0.000 0.188 100 N C 1.932 177.443 175.510 0.002 0.000 1.019 100 N CA 1.089 54.163 53.050 0.041 0.000 0.857 100 N CB -0.108 38.409 38.487 0.050 0.000 0.997 100 N HN 0.124 nan 8.380 nan 0.000 0.426 101 L N 0.958 122.184 121.223 0.005 0.000 2.017 101 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 101 L C 2.492 179.337 176.870 -0.042 0.000 1.073 101 L CA 1.238 56.072 54.840 -0.010 0.000 0.745 101 L CB -0.195 41.874 42.059 0.018 0.000 0.894 101 L HN 0.159 nan 8.230 nan 0.000 0.432 102 R N -0.509 119.977 120.500 -0.023 0.000 2.091 102 R HA -0.231 4.106 4.340 -0.005 0.000 0.238 102 R C 2.214 178.479 176.300 -0.057 0.000 1.136 102 R CA 1.723 57.807 56.100 -0.027 0.000 0.959 102 R CB -0.284 30.013 30.300 -0.005 0.000 0.856 102 R HN 0.414 nan 8.270 nan 0.000 0.437 103 E N 0.348 120.506 120.200 -0.070 0.000 2.072 103 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 103 E C 1.928 178.340 176.600 -0.314 0.000 0.985 103 E CA 1.066 57.404 56.400 -0.105 0.000 0.801 103 E CB -0.009 29.679 29.700 -0.020 0.000 0.750 103 E HN 0.370 nan 8.360 nan 0.000 0.452 104 A N 0.940 123.457 122.820 -0.504 0.000 1.933 104 A HA -0.138 4.179 4.320 -0.005 0.000 0.218 104 A C 2.118 179.507 177.584 -0.325 0.000 1.175 104 A CA 1.039 52.596 52.037 -0.801 0.000 0.628 104 A CB -0.517 18.152 19.000 -0.551 0.000 0.814 104 A HN 0.304 nan 8.150 nan 0.000 0.444 105 I N -0.397 120.070 120.570 -0.172 0.000 2.252 105 I HA -0.182 3.985 4.170 -0.005 0.000 0.245 105 I C 2.675 178.746 176.117 -0.076 0.000 1.102 105 I CA 1.104 62.353 61.300 -0.085 0.000 1.385 105 I CB -0.485 37.487 38.000 -0.047 0.000 1.064 105 I HN 0.395 nan 8.210 nan 0.000 0.414 106 G N -0.232 108.526 108.800 -0.071 0.000 2.422 106 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.218 106 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.218 106 G C 1.627 176.496 174.900 -0.052 0.000 1.146 106 G CA 0.680 45.753 45.100 -0.045 0.000 0.769 106 G HN 0.383 nan 8.290 nan 0.000 0.547 107 Y N 1.820 122.024 120.300 -0.161 0.000 2.220 107 Y HA 0.196 4.743 4.550 -0.005 0.000 0.291 107 Y C 2.889 178.722 175.900 -0.112 0.000 1.129 107 Y CA 1.080 59.113 58.100 -0.111 0.000 1.161 107 Y CB -0.358 38.059 38.460 -0.072 0.000 0.997 107 Y HN 0.236 nan 8.280 nan 0.000 0.522 108 A N 0.103 122.813 122.820 -0.183 0.000 1.917 108 A HA -0.312 4.006 4.320 -0.005 0.000 0.219 108 A C 1.927 179.282 177.584 -0.382 0.000 1.182 108 A CA 2.307 54.203 52.037 -0.236 0.000 0.633 108 A CB -1.275 17.669 19.000 -0.093 0.000 0.819 108 A HN 0.653 nan 8.150 nan 0.000 0.448 109 D N -0.349 119.878 120.400 -0.288 0.000 2.144 109 D HA -0.145 4.492 4.640 -0.005 0.000 0.199 109 D C 2.141 178.171 176.300 -0.449 0.000 0.984 109 D CA 1.838 55.667 54.000 -0.283 0.000 0.834 109 D CB 0.019 40.776 40.800 -0.072 0.000 0.955 109 D HN 0.526 nan 8.370 nan 0.000 0.465 110 S N -0.652 114.787 115.700 -0.436 0.000 2.496 110 S HA -0.064 4.403 4.470 -0.005 0.000 0.224 110 S C 1.805 176.094 174.600 -0.517 0.000 0.996 110 S CA 0.632 58.573 58.200 -0.432 0.000 0.927 110 S CB 0.054 63.090 63.200 -0.273 0.000 0.774 110 S HN 0.264 nan 8.310 nan 0.000 0.524 111 V N -2.210 117.350 119.914 -0.590 0.000 3.514 111 V HA 0.428 4.545 4.120 -0.005 0.000 0.301 111 V C 0.344 176.283 176.094 -0.260 0.000 1.346 111 V CA -0.081 62.005 62.300 -0.356 0.000 1.156 111 V CB -1.981 29.638 31.823 -0.339 0.000 1.029 111 V HN 0.540 nan 8.190 nan 0.000 0.428 112 H N -0.904 117.843 119.070 -0.537 0.000 3.109 112 H HA -0.153 4.400 4.556 -0.004 0.000 0.245 112 H C 0.467 175.282 175.328 -0.856 0.000 1.187 112 H CA 1.078 56.588 56.048 -0.896 0.000 1.136 112 H CB -1.735 27.834 29.762 -0.321 0.000 1.243 112 H HN 0.623 nan 8.280 nan 0.000 0.328 113 D N 0.261 120.351 120.400 -0.517 0.000 2.608 113 D HA 0.043 4.680 4.640 -0.005 0.000 0.224 113 D C 0.636 176.804 176.300 -0.220 0.000 1.123 113 D CA -0.073 53.777 54.000 -0.250 0.000 1.030 113 D CB -0.389 40.347 40.800 -0.108 0.000 1.093 113 D HN 0.385 nan 8.370 nan 0.000 0.497 114 Y N 0.595 120.915 120.300 0.034 0.000 2.352 114 Y HA -0.139 4.409 4.550 -0.005 0.000 0.292 114 Y C 2.337 178.251 175.900 0.023 0.000 1.136 114 Y CA 0.724 58.835 58.100 0.019 0.000 1.227 114 Y CB -0.500 37.976 38.460 0.026 0.000 0.991 114 Y HN 0.305 nan 8.280 nan 0.000 0.545 115 V N -1.828 118.183 119.914 0.161 0.000 2.488 115 V HA -0.150 3.967 4.120 -0.005 0.000 0.246 115 V C 2.015 178.158 176.094 0.081 0.000 1.046 115 V CA 2.085 64.451 62.300 0.110 0.000 1.053 115 V CB -0.556 31.323 31.823 0.093 0.000 0.679 115 V HN 0.313 nan 8.190 nan 0.000 0.458 116 S N 0.375 116.125 115.700 0.084 0.000 2.370 116 S HA -0.226 4.241 4.470 -0.005 0.000 0.226 116 S C 2.011 176.644 174.600 0.056 0.000 1.033 116 S CA 2.183 60.431 58.200 0.078 0.000 1.011 116 S CB -0.563 62.690 63.200 0.088 0.000 0.852 116 S HN 0.746 nan 8.310 nan 0.000 0.457 117 R N 1.162 121.689 120.500 0.044 0.000 2.083 117 R HA -0.179 4.158 4.340 -0.005 0.000 0.237 117 R C 2.017 178.341 176.300 0.039 0.000 1.137 117 R CA 2.066 58.188 56.100 0.037 0.000 0.951 117 R CB -0.508 29.826 30.300 0.057 0.000 0.851 117 R HN 0.371 nan 8.270 nan 0.000 0.434 118 D N -0.136 120.297 120.400 0.054 0.000 2.104 118 D HA -0.241 4.397 4.640 -0.005 0.000 0.194 118 D C 2.061 178.362 176.300 0.001 0.000 0.994 118 D CA 1.785 55.803 54.000 0.031 0.000 0.830 118 D CB -0.073 40.751 40.800 0.039 0.000 0.959 118 D HN 0.287 nan 8.370 nan 0.000 0.452 119 M N -0.504 119.094 119.600 -0.004 0.000 2.149 119 M HA -0.207 4.270 4.480 -0.005 0.000 0.261 119 M C 1.898 178.157 176.300 -0.068 0.000 1.064 119 M CA 1.415 56.688 55.300 -0.045 0.000 1.102 119 M CB -0.119 32.450 32.600 -0.052 0.000 1.369 119 M HN 0.154 nan 8.290 nan 0.000 0.408 120 M N -0.073 119.514 119.600 -0.022 0.000 2.175 120 M HA -0.152 4.326 4.480 -0.005 0.000 0.264 120 M C 2.024 178.303 176.300 -0.034 0.000 1.063 120 M CA 1.441 56.735 55.300 -0.010 0.000 1.119 120 M CB -0.422 32.204 32.600 0.043 0.000 1.377 120 M HN 0.323 nan 8.290 nan 0.000 0.415 121 I N 0.153 120.709 120.570 -0.023 0.000 2.286 121 I HA -0.273 3.894 4.170 -0.005 0.000 0.248 121 I C 2.180 178.274 176.117 -0.038 0.000 1.115 121 I CA 1.385 62.671 61.300 -0.023 0.000 1.392 121 I CB -0.348 37.647 38.000 -0.009 0.000 1.065 121 I HN 0.326 nan 8.210 nan 0.000 0.418 122 E N 0.827 120.999 120.200 -0.047 0.000 2.051 122 E HA -0.214 4.133 4.350 -0.005 0.000 0.192 122 E C 2.298 178.847 176.600 -0.084 0.000 0.991 122 E CA 1.332 57.702 56.400 -0.050 0.000 0.799 122 E CB -0.087 29.588 29.700 -0.041 0.000 0.748 122 E HN 0.470 nan 8.360 nan 0.000 0.449 123 I N 0.717 121.189 120.570 -0.164 0.000 2.179 123 I HA -0.265 3.902 4.170 -0.005 0.000 0.242 123 I C 2.443 178.434 176.117 -0.211 0.000 1.088 123 I CA 0.537 61.630 61.300 -0.345 0.000 1.357 123 I CB -0.171 37.520 38.000 -0.515 0.000 1.051 123 I HN 0.155 nan 8.210 nan 0.000 0.409 124 L N 1.130 122.287 121.223 -0.110 0.000 2.042 124 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 124 L C 2.616 179.460 176.870 -0.044 0.000 1.076 124 L CA 1.833 56.642 54.840 -0.053 0.000 0.749 124 L CB -0.753 41.291 42.059 -0.025 0.000 0.893 124 L HN 0.120 nan 8.230 nan 0.000 0.432 125 R N -0.687 119.788 120.500 -0.043 0.000 2.105 125 R HA -0.194 4.144 4.340 -0.005 0.000 0.239 125 R C 1.833 178.104 176.300 -0.048 0.000 1.135 125 R CA 1.926 58.009 56.100 -0.029 0.000 0.967 125 R CB -0.292 29.996 30.300 -0.019 0.000 0.861 125 R HN 0.439 nan 8.270 nan 0.000 0.442 126 D N 0.225 120.583 120.400 -0.069 0.000 2.144 126 D HA -0.133 4.504 4.640 -0.005 0.000 0.200 126 D C 1.800 177.895 176.300 -0.343 0.000 0.978 126 D CA 0.966 54.882 54.000 -0.139 0.000 0.833 126 D CB -0.093 40.719 40.800 0.020 0.000 0.961 126 D HN 0.258 nan 8.370 nan 0.000 0.470 127 E N 0.647 120.739 120.200 -0.179 0.000 2.106 127 E HA -0.152 4.195 4.350 -0.005 0.000 0.192 127 E C 1.998 178.593 176.600 -0.009 0.000 0.984 127 E CA 0.560 56.913 56.400 -0.078 0.000 0.806 127 E CB -0.210 29.530 29.700 0.067 0.000 0.750 127 E HN 0.440 nan 8.360 nan 0.000 0.458 128 E N 0.181 120.376 120.200 -0.009 0.000 2.106 128 E HA -0.103 4.244 4.350 -0.005 0.000 0.192 128 E C 2.083 178.716 176.600 0.056 0.000 0.984 128 E CA 1.095 57.516 56.400 0.035 0.000 0.806 128 E CB -0.278 29.434 29.700 0.021 0.000 0.750 128 E HN 0.289 nan 8.360 nan 0.000 0.458 129 G N -0.445 108.365 108.800 0.017 0.000 2.446 129 G HA2 -0.304 3.654 3.960 -0.005 0.000 0.217 129 G HA3 -0.304 3.654 3.960 -0.005 0.000 0.217 129 G C 1.050 176.065 174.900 0.193 0.000 1.168 129 G CA 1.351 46.493 45.100 0.072 0.000 0.771 129 G HN 0.399 nan 8.290 nan 0.000 0.551 130 H N 0.117 119.285 119.070 0.163 0.000 2.352 130 H HA -0.014 4.539 4.556 -0.005 0.000 0.299 130 H C 2.655 178.117 175.328 0.224 0.000 1.097 130 H CA 0.909 57.071 56.048 0.191 0.000 1.311 130 H CB -0.028 29.834 29.762 0.166 0.000 1.377 130 H HN 0.318 nan 8.280 nan 0.000 0.504 131 I N 0.638 121.381 120.570 0.288 0.000 2.163 131 I HA -0.281 3.886 4.170 -0.005 0.000 0.243 131 I C 2.409 178.627 176.117 0.168 0.000 1.085 131 I CA 1.341 62.760 61.300 0.198 0.000 1.347 131 I CB -0.194 37.890 38.000 0.141 0.000 1.044 131 I HN 0.286 nan 8.210 nan 0.000 0.408 132 D N 0.059 120.560 120.400 0.169 0.000 2.104 132 D HA -0.273 4.364 4.640 -0.005 0.000 0.194 132 D C 1.923 178.320 176.300 0.162 0.000 0.994 132 D CA 1.400 55.483 54.000 0.138 0.000 0.830 132 D CB -0.217 40.665 40.800 0.137 0.000 0.959 132 D HN 0.427 nan 8.370 nan 0.000 0.452 133 W N 0.423 121.767 121.300 0.073 0.000 2.379 133 W HA -0.120 4.538 4.660 -0.003 0.000 0.307 133 W C 2.004 178.551 176.519 0.048 0.000 1.200 133 W CA 0.701 58.084 57.345 0.063 0.000 1.297 133 W CB -0.379 29.128 29.460 0.079 0.000 1.140 133 W HN -0.048 nan 8.180 nan 0.000 0.507 134 L N 1.045 122.324 121.223 0.093 0.000 2.012 134 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 134 L C 2.258 179.011 176.870 -0.194 0.000 1.073 134 L CA 2.111 56.873 54.840 -0.130 0.000 0.748 134 L CB -1.806 40.295 42.059 0.070 0.000 0.891 134 L HN 0.169 nan 8.230 nan 0.000 0.431 135 E N -1.080 119.072 120.200 -0.080 0.000 2.085 135 E HA -0.199 4.148 4.350 -0.005 0.000 0.194 135 E C 1.991 178.510 176.600 -0.135 0.000 0.994 135 E CA 1.845 58.197 56.400 -0.080 0.000 0.801 135 E CB -0.070 29.616 29.700 -0.023 0.000 0.743 135 E HN 0.493 nan 8.360 nan 0.000 0.453 136 T N 1.184 115.641 114.554 -0.163 0.000 2.708 136 T HA -0.140 4.207 4.350 -0.005 0.000 0.266 136 T C 1.603 176.152 174.700 -0.251 0.000 1.037 136 T CA 1.032 63.029 62.100 -0.172 0.000 1.146 136 T CB -0.145 68.636 68.868 -0.143 0.000 0.865 136 T HN 0.086 nan 8.240 nan 0.000 0.435 137 E N 1.268 121.200 120.200 -0.446 0.000 2.058 137 E HA -0.054 4.293 4.350 -0.005 0.000 0.194 137 E C 2.365 178.744 176.600 -0.368 0.000 0.997 137 E CA 0.853 56.993 56.400 -0.433 0.000 0.801 137 E CB -0.646 28.611 29.700 -0.738 0.000 0.746 137 E HN 0.453 nan 8.360 nan 0.000 0.450 138 L N 1.135 122.163 121.223 -0.326 0.000 2.042 138 L HA -0.232 4.106 4.340 -0.005 0.000 0.210 138 L C 2.077 178.813 176.870 -0.223 0.000 1.076 138 L CA 1.302 55.980 54.840 -0.269 0.000 0.749 138 L CB -0.416 41.537 42.059 -0.177 0.000 0.893 138 L HN 0.028 nan 8.230 nan 0.000 0.432 139 D N -0.063 120.235 120.400 -0.170 0.000 2.144 139 D HA -0.119 4.518 4.640 -0.005 0.000 0.200 139 D C 2.404 178.633 176.300 -0.118 0.000 0.978 139 D CA 0.968 54.895 54.000 -0.121 0.000 0.833 139 D CB -0.138 40.610 40.800 -0.086 0.000 0.961 139 D HN 0.237 nan 8.370 nan 0.000 0.470 140 L N 0.502 121.652 121.223 -0.122 0.000 2.079 140 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 140 L C 2.432 179.248 176.870 -0.089 0.000 1.081 140 L CA 0.678 55.487 54.840 -0.052 0.000 0.752 140 L CB -0.309 41.781 42.059 0.052 0.000 0.896 140 L HN 0.055 nan 8.230 nan 0.000 0.433 141 I N -0.717 119.668 120.570 -0.308 0.000 2.208 141 I HA -0.305 3.863 4.170 -0.005 0.000 0.245 141 I C 2.674 178.689 176.117 -0.171 0.000 1.097 141 I CA 1.145 62.214 61.300 -0.386 0.000 1.363 141 I CB -0.336 37.307 38.000 -0.596 0.000 1.051 141 I HN 0.388 nan 8.210 nan 0.000 0.413 142 Q N 0.940 120.656 119.800 -0.140 0.000 2.083 142 Q HA -0.132 4.206 4.340 -0.005 0.000 0.198 142 Q C 2.160 178.128 176.000 -0.055 0.000 0.969 142 Q CA 1.322 57.073 55.803 -0.086 0.000 0.838 142 Q CB -0.309 28.384 28.738 -0.076 0.000 0.900 142 Q HN 0.540 nan 8.270 nan 0.000 0.436 143 K N 0.640 121.011 120.400 -0.048 0.000 2.057 143 K HA -0.030 4.287 4.320 -0.005 0.000 0.206 143 K C 2.135 178.728 176.600 -0.011 0.000 1.050 143 K CA 1.477 57.748 56.287 -0.026 0.000 0.935 143 K CB -0.114 32.373 32.500 -0.021 0.000 0.715 143 K HN 0.309 nan 8.250 nan 0.000 0.439 144 M N -1.212 118.390 119.600 0.002 0.000 2.465 144 M HA 0.232 4.709 4.480 -0.005 0.000 0.249 144 M C 0.325 176.638 176.300 0.021 0.000 1.130 144 M CA 0.592 55.904 55.300 0.020 0.000 1.067 144 M CB 0.771 33.399 32.600 0.046 0.000 1.394 144 M HN 0.077 nan 8.290 nan 0.000 0.483 145 G N 1.782 110.585 108.800 0.005 0.000 2.712 145 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.686 145 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.686 145 G C -0.389 174.525 174.900 0.023 0.000 1.321 145 G CA -0.276 44.823 45.100 -0.002 0.000 0.813 145 G HN 0.361 nan 8.290 nan 0.000 0.599 146 L N 0.476 121.700 121.223 0.002 0.000 2.056 146 L HA 0.034 4.371 4.340 -0.005 0.000 0.207 146 L C 2.854 179.766 176.870 0.069 0.000 1.078 146 L CA 2.988 57.841 54.840 0.023 0.000 0.749 146 L CB -0.779 41.268 42.059 -0.020 0.000 0.901 146 L HN 0.786 nan 8.230 nan 0.000 0.433 147 Q N -0.413 119.405 119.800 0.030 0.000 2.030 147 Q HA -0.244 4.093 4.340 -0.005 0.000 0.204 147 Q C 2.095 178.112 176.000 0.029 0.000 0.986 147 Q CA 2.182 57.997 55.803 0.020 0.000 0.843 147 Q CB -0.460 28.279 28.738 0.002 0.000 0.904 147 Q HN 0.682 nan 8.270 nan 0.000 0.420 148 N N -0.339 118.381 118.700 0.034 0.000 2.149 148 N HA -0.210 4.527 4.740 -0.005 0.000 0.188 148 N C 1.729 177.260 175.510 0.035 0.000 1.019 148 N CA 0.918 53.983 53.050 0.026 0.000 0.857 148 N CB -0.160 38.343 38.487 0.026 0.000 0.997 148 N HN 0.220 nan 8.380 nan 0.000 0.426 149 Y N 1.499 121.773 120.300 -0.043 0.000 2.145 149 Y HA -0.190 4.357 4.550 -0.006 0.000 0.286 149 Y C 2.001 177.872 175.900 -0.049 0.000 1.145 149 Y CA 1.210 59.279 58.100 -0.052 0.000 1.148 149 Y CB -0.273 38.148 38.460 -0.065 0.000 0.981 149 Y HN -0.021 nan 8.280 nan 0.000 0.507 150 L N 0.860 122.110 121.223 0.045 0.000 2.017 150 L HA -0.258 4.079 4.340 -0.005 0.000 0.208 150 L C 2.609 179.425 176.870 -0.091 0.000 1.073 150 L CA 2.068 56.890 54.840 -0.029 0.000 0.745 150 L CB -1.651 40.425 42.059 0.028 0.000 0.894 150 L HN 0.426 nan 8.230 nan 0.000 0.432 151 Q N -0.556 119.206 119.800 -0.063 0.000 2.181 151 Q HA -0.199 4.138 4.340 -0.005 0.000 0.205 151 Q C 1.946 177.889 176.000 -0.096 0.000 0.980 151 Q CA 1.740 57.507 55.803 -0.060 0.000 0.862 151 Q CB -0.001 28.714 28.738 -0.038 0.000 0.905 151 Q HN 0.491 nan 8.270 nan 0.000 0.429 152 A N 0.206 122.935 122.820 -0.153 0.000 2.172 152 A HA -0.113 4.204 4.320 -0.005 0.000 0.216 152 A C 1.532 178.990 177.584 -0.209 0.000 1.154 152 A CA 0.840 52.768 52.037 -0.182 0.000 0.701 152 A CB -0.009 18.852 19.000 -0.232 0.000 0.789 152 A HN 0.400 nan 8.150 nan 0.000 0.465 153 Q N -1.006 118.661 119.800 -0.222 0.000 2.282 153 Q HA 0.298 4.635 4.340 -0.005 0.000 0.206 153 Q C 1.544 177.492 176.000 -0.087 0.000 0.878 153 Q CA 0.039 55.731 55.803 -0.185 0.000 0.944 153 Q CB -0.031 28.567 28.738 -0.233 0.000 1.100 153 Q HN 0.727 nan 8.270 nan 0.000 0.509 154 I N 1.367 121.897 120.570 -0.066 0.000 2.315 154 I HA -0.185 3.982 4.170 -0.005 0.000 0.248 154 I C 0.690 176.793 176.117 -0.024 0.000 1.117 154 I CA 0.990 62.272 61.300 -0.029 0.000 1.404 154 I CB 0.293 38.278 38.000 -0.026 0.000 1.071 154 I HN 0.112 nan 8.210 nan 0.000 0.419 155 R N 1.751 122.230 120.500 -0.035 0.000 2.514 155 R HA 0.367 4.704 4.340 -0.005 0.000 0.301 155 R C -0.270 176.011 176.300 -0.033 0.000 0.962 155 R CA -0.720 55.363 56.100 -0.029 0.000 0.882 155 R CB 1.075 31.360 30.300 -0.026 0.000 1.143 155 R HN 0.092 nan 8.270 nan 0.000 0.452 156 E N 0.000 120.183 120.200 -0.028 0.000 2.725 156 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 156 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 156 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440