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 3f9s_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSISSKAKE ILTQFTREVW SEGNIEASDK YIAPKYTVLH DPGDPWEGRE DATA SEQUENCE LDVAGYKERV KTLRAAFPDQ CFDIQGLFAD GDAVVXTWLW TATHKEDIPG DATA SEQUENCE FPSTGKQIKX SGATVYYFDG NRLTGHWQIT DRLGVYQQLR QAA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.929 174.900 0.049 0.000 0.946 0 G CA 0.000 45.125 45.100 0.042 0.000 0.502 3 I N 1.715 122.284 120.570 -0.002 0.000 2.823 3 I HA 0.662 4.833 4.170 0.001 0.000 0.290 3 I C 0.425 176.484 176.117 -0.097 0.000 1.091 3 I CA -0.323 60.895 61.300 -0.136 0.000 1.365 3 I CB 1.057 38.839 38.000 -0.364 0.000 1.427 3 I HN 0.613 nan 8.210 nan 0.000 0.583 4 S N 2.099 117.726 115.700 -0.121 0.000 2.730 4 S HA 0.266 4.737 4.470 0.001 0.000 0.284 4 S C 1.133 175.670 174.600 -0.105 0.000 1.153 4 S CA -0.116 58.041 58.200 -0.071 0.000 0.995 4 S CB 1.427 64.611 63.200 -0.027 0.000 1.058 4 S HN 0.906 nan 8.310 nan 0.000 0.552 5 S N 0.359 116.020 115.700 -0.065 0.000 2.440 5 S HA -0.076 4.395 4.470 0.001 0.000 0.238 5 S C 1.020 175.580 174.600 -0.066 0.000 1.010 5 S CA 0.830 58.994 58.200 -0.061 0.000 0.972 5 S CB -0.634 62.545 63.200 -0.035 0.000 0.774 5 S HN 0.760 nan 8.310 nan 0.000 0.501 6 K N 0.662 121.026 120.400 -0.061 0.000 2.397 6 K HA 0.456 4.777 4.320 0.001 0.000 0.202 6 K C 1.890 178.455 176.600 -0.059 0.000 1.022 6 K CA 0.339 56.603 56.287 -0.039 0.000 1.141 6 K CB 0.120 32.621 32.500 0.002 0.000 0.857 6 K HN 0.403 nan 8.250 nan 0.000 0.514 7 A N 2.282 124.993 122.820 -0.183 0.000 1.903 7 A HA -0.263 4.058 4.320 0.001 0.000 0.219 7 A C 1.936 179.452 177.584 -0.113 0.000 1.191 7 A CA 1.654 53.475 52.037 -0.360 0.000 0.638 7 A CB -0.209 18.287 19.000 -0.840 0.000 0.823 7 A HN 0.241 nan 8.150 nan 0.000 0.451 8 K N -0.935 119.412 120.400 -0.088 0.000 2.057 8 K HA -0.164 4.156 4.320 0.001 0.000 0.206 8 K C 2.191 178.805 176.600 0.023 0.000 1.050 8 K CA 1.408 57.685 56.287 -0.016 0.000 0.935 8 K CB -0.163 32.311 32.500 -0.042 0.000 0.715 8 K HN 0.722 nan 8.250 nan 0.000 0.439 9 E N 1.208 121.418 120.200 0.017 0.000 2.077 9 E HA -0.193 4.158 4.350 0.001 0.000 0.193 9 E C 1.990 178.637 176.600 0.078 0.000 0.989 9 E CA 0.988 57.411 56.400 0.040 0.000 0.800 9 E CB -0.012 29.708 29.700 0.034 0.000 0.746 9 E HN 0.230 nan 8.360 nan 0.000 0.452 10 I N 0.912 121.549 120.570 0.110 0.000 2.179 10 I HA -0.315 3.856 4.170 0.001 0.000 0.242 10 I C 2.509 178.687 176.117 0.102 0.000 1.088 10 I CA 0.969 62.379 61.300 0.184 0.000 1.357 10 I CB -0.212 37.948 38.000 0.267 0.000 1.051 10 I HN 0.222 nan 8.210 nan 0.000 0.409 11 L N -0.028 121.266 121.223 0.119 0.000 2.046 11 L HA -0.229 4.112 4.340 0.001 0.000 0.208 11 L C 2.659 179.555 176.870 0.045 0.000 1.077 11 L CA 1.704 56.589 54.840 0.075 0.000 0.747 11 L CB -0.875 41.251 42.059 0.112 0.000 0.896 11 L HN 0.318 nan 8.230 nan 0.000 0.432 12 T N -0.986 113.591 114.554 0.038 0.000 2.684 12 T HA -0.251 4.099 4.350 0.001 0.000 0.267 12 T C 1.868 176.557 174.700 -0.018 0.000 1.036 12 T CA 1.384 63.493 62.100 0.014 0.000 1.148 12 T CB -0.186 68.698 68.868 0.027 0.000 0.863 12 T HN 0.395 nan 8.240 nan 0.000 0.436 13 Q N -0.266 119.537 119.800 0.004 0.000 2.083 13 Q HA -0.030 4.310 4.340 0.001 0.000 0.198 13 Q C 2.160 178.085 176.000 -0.125 0.000 0.969 13 Q CA 1.194 57.005 55.803 0.014 0.000 0.838 13 Q CB -0.358 28.465 28.738 0.142 0.000 0.900 13 Q HN 0.577 nan 8.270 nan 0.000 0.436 14 F N 1.775 121.356 119.950 -0.615 0.000 2.091 14 F HA -0.248 4.280 4.527 0.001 0.000 0.299 14 F C 2.095 177.650 175.800 -0.408 0.000 1.103 14 F CA 1.961 59.316 58.000 -1.075 0.000 1.228 14 F CB -0.687 37.531 39.000 -1.302 0.000 0.984 14 F HN -0.095 nan 8.300 nan 0.000 0.477 15 T N 1.206 115.374 114.554 -0.643 0.000 2.746 15 T HA -0.210 4.140 4.350 0.001 0.000 0.267 15 T C 2.041 176.551 174.700 -0.316 0.000 1.039 15 T CA 1.665 63.398 62.100 -0.611 0.000 1.142 15 T CB -0.397 68.251 68.868 -0.366 0.000 0.866 15 T HN 0.345 nan 8.240 nan 0.000 0.444 16 R N 1.126 121.515 120.500 -0.185 0.000 2.070 16 R HA -0.123 4.218 4.340 0.001 0.000 0.232 16 R C 2.293 178.540 176.300 -0.089 0.000 1.138 16 R CA 1.878 57.931 56.100 -0.079 0.000 0.936 16 R CB -0.156 30.125 30.300 -0.031 0.000 0.839 16 R HN 0.463 nan 8.270 nan 0.000 0.429 17 E N -0.365 119.775 120.200 -0.100 0.000 2.028 17 E HA -0.143 4.208 4.350 0.001 0.000 0.191 17 E C 2.075 178.598 176.600 -0.128 0.000 0.988 17 E CA 1.583 57.951 56.400 -0.052 0.000 0.799 17 E CB 0.066 29.809 29.700 0.073 0.000 0.755 17 E HN 0.192 nan 8.360 nan 0.000 0.447 18 V N -0.316 119.443 119.914 -0.259 0.000 2.302 18 V HA -0.170 3.950 4.120 0.001 0.000 0.243 18 V C 1.664 177.382 176.094 -0.626 0.000 1.036 18 V CA 1.554 63.591 62.300 -0.438 0.000 1.020 18 V CB -0.452 31.057 31.823 -0.524 0.000 0.657 18 V HN 0.356 nan 8.190 nan 0.000 0.453 19 W N -0.237 120.823 121.300 -0.400 0.000 2.539 19 W HA 0.052 4.712 4.660 0.000 0.000 0.281 19 W C 2.684 179.201 176.519 -0.005 0.000 1.220 19 W CA 0.959 58.125 57.345 -0.299 0.000 1.332 19 W CB -0.174 28.814 29.460 -0.786 0.000 1.095 19 W HN 0.033 nan 8.180 nan 0.000 0.571 20 S N -0.189 115.605 115.700 0.157 0.000 2.421 20 S HA -0.050 4.421 4.470 0.001 0.000 0.224 20 S C 1.251 175.878 174.600 0.044 0.000 1.035 20 S CA 0.873 59.169 58.200 0.160 0.000 0.953 20 S CB -0.057 63.215 63.200 0.121 0.000 0.810 20 S HN 0.271 nan 8.310 nan 0.000 0.497 21 E N 0.158 120.349 120.200 -0.014 0.000 2.460 21 E HA 0.264 4.615 4.350 0.001 0.000 0.200 21 E C 0.972 177.538 176.600 -0.055 0.000 1.011 21 E CA 0.233 56.615 56.400 -0.030 0.000 0.912 21 E CB 0.390 30.072 29.700 -0.029 0.000 0.953 21 E HN 0.450 nan 8.360 nan 0.000 0.494 22 G N 2.837 111.575 108.800 -0.103 0.000 2.176 22 G HA2 -0.287 3.674 3.960 0.001 0.000 0.252 22 G HA3 -0.287 3.674 3.960 0.001 0.000 0.252 22 G C 0.055 174.876 174.900 -0.131 0.000 1.024 22 G CA 0.297 45.312 45.100 -0.141 0.000 0.755 22 G HN 0.211 nan 8.290 nan 0.000 0.507 23 N N 0.926 119.555 118.700 -0.119 0.000 2.739 23 N HA 0.214 4.954 4.740 0.001 0.000 0.266 23 N C 1.816 177.269 175.510 -0.095 0.000 1.168 23 N CA -0.643 52.362 53.050 -0.075 0.000 1.055 23 N CB -0.145 38.323 38.487 -0.031 0.000 1.393 23 N HN 0.194 nan 8.380 nan 0.000 0.514 24 I N 1.116 121.615 120.570 -0.118 0.000 2.208 24 I HA -0.199 3.972 4.170 0.001 0.000 0.245 24 I C 1.703 177.789 176.117 -0.051 0.000 1.097 24 I CA 1.085 62.306 61.300 -0.132 0.000 1.363 24 I CB -0.675 37.247 38.000 -0.130 0.000 1.051 24 I HN 0.437 nan 8.210 nan 0.000 0.413 25 E N 1.017 121.197 120.200 -0.033 0.000 2.268 25 E HA -0.077 4.274 4.350 0.001 0.000 0.195 25 E C 2.259 178.859 176.600 0.001 0.000 0.995 25 E CA 1.048 57.439 56.400 -0.014 0.000 0.836 25 E CB -0.279 29.409 29.700 -0.020 0.000 0.763 25 E HN 0.477 nan 8.360 nan 0.000 0.491 26 A N 1.060 123.894 122.820 0.025 0.000 2.070 26 A HA -0.145 4.175 4.320 0.001 0.000 0.220 26 A C 2.371 180.045 177.584 0.150 0.000 1.159 26 A CA 1.312 53.393 52.037 0.073 0.000 0.656 26 A CB -0.448 18.652 19.000 0.167 0.000 0.800 26 A HN 0.157 nan 8.150 nan 0.000 0.453 27 S N 0.611 116.412 115.700 0.169 0.000 2.407 27 S HA -0.205 4.266 4.470 0.001 0.000 0.235 27 S C 1.432 176.042 174.600 0.016 0.000 1.036 27 S CA 1.529 59.835 58.200 0.177 0.000 1.013 27 S CB -0.460 62.834 63.200 0.157 0.000 0.820 27 S HN 0.649 nan 8.310 nan 0.000 0.476 28 D N 1.244 121.627 120.400 -0.028 0.000 2.190 28 D HA -0.098 4.543 4.640 0.001 0.000 0.200 28 D C 1.734 177.944 176.300 -0.150 0.000 0.992 28 D CA 1.067 55.021 54.000 -0.076 0.000 0.854 28 D CB -0.170 40.593 40.800 -0.062 0.000 0.936 28 D HN 0.469 nan 8.370 nan 0.000 0.462 29 K N -0.907 119.327 120.400 -0.277 0.000 2.305 29 K HA -0.035 4.285 4.320 0.001 0.000 0.199 29 K C 1.115 177.391 176.600 -0.540 0.000 1.047 29 K CA 0.594 56.592 56.287 -0.482 0.000 0.976 29 K CB 0.224 32.248 32.500 -0.794 0.000 0.765 29 K HN 0.262 nan 8.250 nan 0.000 0.474 30 Y N -0.100 120.137 120.300 -0.105 0.000 2.526 30 Y HA 0.205 4.755 4.550 0.000 0.000 0.265 30 Y C 0.622 176.327 175.900 -0.326 0.000 1.092 30 Y CA -0.656 57.316 58.100 -0.214 0.000 1.277 30 Y CB 0.683 38.976 38.460 -0.277 0.000 1.228 30 Y HN -0.171 nan 8.280 nan 0.000 0.507 31 I N 0.939 121.404 120.570 -0.175 0.000 2.396 31 I HA 0.420 4.591 4.170 0.001 0.000 0.292 31 I C 0.723 176.772 176.117 -0.112 0.000 0.999 31 I CA -1.329 59.813 61.300 -0.263 0.000 1.310 31 I CB 0.571 38.256 38.000 -0.525 0.000 1.404 31 I HN 0.004 nan 8.210 nan 0.000 0.496 32 A N 8.186 130.984 122.820 -0.036 0.000 2.327 32 A HA 0.404 4.724 4.320 0.001 0.000 0.255 32 A C -1.428 176.172 177.584 0.026 0.000 1.099 32 A CA -0.812 51.230 52.037 0.008 0.000 0.801 32 A CB -0.505 18.517 19.000 0.037 0.000 1.062 32 A HN 0.602 nan 8.150 nan 0.000 0.496 33 P HA -0.037 nan 4.420 nan 0.000 0.219 33 P C 0.005 177.345 177.300 0.067 0.000 1.146 33 P CA 1.153 64.275 63.100 0.037 0.000 0.808 33 P CB 0.142 31.860 31.700 0.029 0.000 0.779 34 K N -0.833 119.615 120.400 0.080 0.000 2.376 34 K HA 0.428 4.748 4.320 0.001 0.000 0.257 34 K C -1.370 175.323 176.600 0.156 0.000 0.939 34 K CA -0.703 55.648 56.287 0.106 0.000 0.809 34 K CB 1.286 33.825 32.500 0.064 0.000 1.121 34 K HN -0.005 nan 8.250 nan 0.000 0.425 35 Y N 0.656 120.991 120.300 0.058 0.000 2.346 35 Y HA 0.446 4.996 4.550 0.001 0.000 0.332 35 Y C -0.585 175.375 175.900 0.101 0.000 0.985 35 Y CA -0.335 57.814 58.100 0.082 0.000 1.112 35 Y CB 1.943 40.473 38.460 0.116 0.000 1.170 35 Y HN 0.669 nan 8.280 nan 0.000 0.447 36 T N 5.968 120.373 114.554 -0.248 0.000 2.779 36 T HA 0.322 4.672 4.350 0.001 0.000 0.280 36 T C -0.836 173.699 174.700 -0.275 0.000 0.987 36 T CA -0.616 61.402 62.100 -0.137 0.000 0.966 36 T CB 1.090 69.885 68.868 -0.121 0.000 0.933 36 T HN 0.418 nan 8.240 nan 0.000 0.442 37 V N 5.997 125.851 119.914 -0.101 0.000 2.326 37 V HA 0.104 4.224 4.120 0.001 0.000 0.249 37 V C 1.457 177.432 176.094 -0.199 0.000 1.114 37 V CA 0.122 62.258 62.300 -0.273 0.000 1.028 37 V CB -0.668 31.132 31.823 -0.037 0.000 1.170 37 V HN 0.858 nan 8.190 nan 0.000 0.494 38 L N 2.728 123.824 121.223 -0.211 0.000 2.056 38 L HA 0.049 4.389 4.340 0.001 0.000 0.207 38 L C 0.939 177.788 176.870 -0.034 0.000 1.078 38 L CA 1.287 56.103 54.840 -0.041 0.000 0.749 38 L CB -0.171 41.952 42.059 0.106 0.000 0.901 38 L HN 0.740 nan 8.230 nan 0.000 0.433 39 H N -1.196 117.664 119.070 -0.349 0.000 3.087 39 H HA 0.336 4.893 4.556 0.001 0.000 0.348 39 H C -1.774 173.281 175.328 -0.455 0.000 1.092 39 H CA -0.901 54.812 56.048 -0.559 0.000 1.285 39 H CB 1.368 30.329 29.762 -1.335 0.000 1.875 39 H HN -0.128 nan 8.280 nan 0.000 0.512 40 D N 5.731 125.717 120.400 -0.690 0.000 2.684 40 D HA 0.148 4.789 4.640 0.001 0.000 0.233 40 D C -2.954 173.136 176.300 -0.351 0.000 1.374 40 D CA -1.090 52.699 54.000 -0.351 0.000 0.906 40 D CB 1.315 42.121 40.800 0.011 0.000 1.526 40 D HN 0.278 nan 8.370 nan 0.000 0.518 41 P HA 0.176 nan 4.420 nan 0.000 0.257 41 P C 1.033 178.241 177.300 -0.154 0.000 1.162 41 P CA 1.501 64.414 63.100 -0.311 0.000 0.762 41 P CB 0.521 32.069 31.700 -0.254 0.000 0.753 42 G N 2.329 111.060 108.800 -0.115 0.000 2.184 42 G HA2 -0.258 3.702 3.960 0.001 0.000 0.264 42 G HA3 -0.258 3.702 3.960 0.001 0.000 0.264 42 G C 0.206 175.101 174.900 -0.009 0.000 0.975 42 G CA -0.035 45.033 45.100 -0.052 0.000 0.642 42 G HN 0.622 nan 8.290 nan 0.000 0.536 43 D N 1.055 121.459 120.400 0.007 0.000 2.383 43 D HA 0.288 4.928 4.640 0.001 0.000 0.252 43 D C -0.536 175.813 176.300 0.081 0.000 1.166 43 D CA -1.254 52.820 54.000 0.123 0.000 0.879 43 D CB 1.260 42.173 40.800 0.188 0.000 1.164 43 D HN 0.092 nan 8.370 nan 0.000 0.462 44 P HA -0.084 nan 4.420 nan 0.000 0.219 44 P C 0.826 177.909 177.300 -0.361 0.000 1.146 44 P CA 0.908 63.825 63.100 -0.305 0.000 0.808 44 P CB 0.124 31.388 31.700 -0.727 0.000 0.779 45 W N 0.008 121.326 121.300 0.031 0.000 3.353 45 W HA 0.193 4.854 4.660 0.002 0.000 0.304 45 W C 0.505 177.033 176.519 0.014 0.000 1.273 45 W CA -0.300 57.069 57.345 0.041 0.000 1.773 45 W CB -0.451 29.057 29.460 0.080 0.000 1.095 45 W HN 0.110 nan 8.180 nan 0.000 0.676 46 E N 0.401 120.683 120.200 0.137 0.000 2.465 46 E HA 0.173 4.523 4.350 0.001 0.000 0.260 46 E C 1.393 178.005 176.600 0.019 0.000 0.980 46 E CA 1.302 57.721 56.400 0.031 0.000 0.927 46 E CB 0.321 29.985 29.700 -0.059 0.000 0.934 46 E HN 0.314 nan 8.360 nan 0.000 0.459 47 G N 4.229 113.034 108.800 0.007 0.000 2.205 47 G HA2 -0.321 3.640 3.960 0.001 0.000 0.261 47 G HA3 -0.321 3.640 3.960 0.001 0.000 0.261 47 G C 0.238 175.164 174.900 0.044 0.000 0.980 47 G CA 0.353 45.462 45.100 0.015 0.000 0.632 47 G HN 0.565 nan 8.290 nan 0.000 0.533 48 R N 0.656 121.212 120.500 0.094 0.000 2.457 48 R HA 0.519 4.860 4.340 0.001 0.000 0.284 48 R C -0.071 176.314 176.300 0.142 0.000 1.024 48 R CA -0.489 55.690 56.100 0.132 0.000 1.025 48 R CB 1.137 31.566 30.300 0.215 0.000 1.063 48 R HN 0.391 nan 8.270 nan 0.000 0.493 49 E N 3.446 123.723 120.200 0.128 0.000 2.134 49 E HA 0.233 4.583 4.350 0.001 0.000 0.278 49 E C -0.994 175.712 176.600 0.176 0.000 0.959 49 E CA -0.389 56.089 56.400 0.129 0.000 0.783 49 E CB 0.724 30.474 29.700 0.082 0.000 1.095 49 E HN 0.354 nan 8.360 nan 0.000 0.399 50 L N 3.760 125.125 121.223 0.236 0.000 2.334 50 L HA 0.403 4.744 4.340 0.001 0.000 0.272 50 L C 0.032 177.024 176.870 0.203 0.000 1.020 50 L CA -1.185 53.797 54.840 0.237 0.000 0.812 50 L CB 1.403 43.635 42.059 0.288 0.000 1.264 50 L HN 0.666 nan 8.230 nan 0.000 0.439 51 D N 0.637 121.129 120.400 0.154 0.000 2.466 51 D HA 0.173 4.813 4.640 0.001 0.000 0.262 51 D C 0.906 177.278 176.300 0.120 0.000 1.177 51 D CA -0.719 53.352 54.000 0.118 0.000 1.035 51 D CB 0.836 41.687 40.800 0.085 0.000 1.105 51 D HN 0.125 nan 8.370 nan 0.000 0.551 52 V N 0.166 120.126 119.914 0.076 0.000 2.392 52 V HA -0.236 3.885 4.120 0.001 0.000 0.249 52 V C 2.487 178.635 176.094 0.089 0.000 1.059 52 V CA 2.546 64.881 62.300 0.059 0.000 1.051 52 V CB -1.186 30.640 31.823 0.006 0.000 0.658 52 V HN 0.757 nan 8.190 nan 0.000 0.455 53 A N 0.567 123.427 122.820 0.067 0.000 1.883 53 A HA -0.135 4.186 4.320 0.001 0.000 0.217 53 A C 2.452 180.070 177.584 0.057 0.000 1.186 53 A CA 2.111 54.180 52.037 0.055 0.000 0.624 53 A CB -1.318 17.712 19.000 0.049 0.000 0.822 53 A HN 0.528 nan 8.150 nan 0.000 0.444 54 G N -1.942 106.907 108.800 0.081 0.000 2.418 54 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 54 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 54 G C 1.552 176.430 174.900 -0.037 0.000 1.158 54 G CA 1.258 46.404 45.100 0.076 0.000 0.771 54 G HN 0.583 nan 8.290 nan 0.000 0.545 55 Y N 1.496 121.731 120.300 -0.108 0.000 2.128 55 Y HA -0.151 4.400 4.550 0.001 0.000 0.284 55 Y C 2.859 178.629 175.900 -0.217 0.000 1.154 55 Y CA 2.311 60.288 58.100 -0.205 0.000 1.149 55 Y CB -0.077 38.247 38.460 -0.226 0.000 0.976 55 Y HN 0.120 nan 8.280 nan 0.000 0.505 56 K N -0.290 120.108 120.400 -0.004 0.000 2.097 56 K HA -0.169 4.152 4.320 0.001 0.000 0.206 56 K C 1.902 178.388 176.600 -0.189 0.000 1.049 56 K CA 1.400 57.636 56.287 -0.085 0.000 0.933 56 K CB -0.104 32.395 32.500 -0.003 0.000 0.717 56 K HN 0.345 nan 8.250 nan 0.000 0.442 57 E N 0.641 120.753 120.200 -0.147 0.000 2.077 57 E HA -0.202 4.148 4.350 0.001 0.000 0.193 57 E C 1.990 178.436 176.600 -0.257 0.000 0.989 57 E CA 1.004 57.340 56.400 -0.107 0.000 0.800 57 E CB -0.128 29.591 29.700 0.032 0.000 0.746 57 E HN 0.284 nan 8.360 nan 0.000 0.452 58 R N 0.945 121.072 120.500 -0.622 0.000 2.081 58 R HA -0.099 4.241 4.340 0.001 0.000 0.235 58 R C 2.279 178.234 176.300 -0.575 0.000 1.131 58 R CA 1.238 56.660 56.100 -1.130 0.000 0.960 58 R CB -0.124 29.170 30.300 -1.678 0.000 0.856 58 R HN -0.010 nan 8.270 nan 0.000 0.436 59 V N 1.704 121.280 119.914 -0.563 0.000 2.287 59 V HA -0.269 3.851 4.120 0.001 0.000 0.248 59 V C 2.231 178.112 176.094 -0.354 0.000 1.053 59 V CA 2.171 64.103 62.300 -0.613 0.000 1.027 59 V CB -0.512 30.810 31.823 -0.835 0.000 0.646 59 V HN 0.391 nan 8.190 nan 0.000 0.447 60 K N -0.233 120.019 120.400 -0.246 0.000 2.063 60 K HA -0.173 4.148 4.320 0.001 0.000 0.208 60 K C 2.279 178.864 176.600 -0.025 0.000 1.048 60 K CA 1.969 58.185 56.287 -0.117 0.000 0.928 60 K CB -0.495 31.962 32.500 -0.072 0.000 0.713 60 K HN 0.458 nan 8.250 nan 0.000 0.442 61 T N 1.459 116.023 114.554 0.016 0.000 2.737 61 T HA -0.082 4.269 4.350 0.001 0.000 0.265 61 T C 1.729 176.532 174.700 0.172 0.000 1.038 61 T CA 1.026 63.212 62.100 0.143 0.000 1.144 61 T CB -0.110 68.962 68.868 0.339 0.000 0.866 61 T HN -0.027 nan 8.240 nan 0.000 0.434 62 L N 0.901 122.233 121.223 0.182 0.000 2.056 62 L HA 0.043 4.384 4.340 0.001 0.000 0.207 62 L C 2.642 179.710 176.870 0.330 0.000 1.078 62 L CA 1.501 56.527 54.840 0.309 0.000 0.749 62 L CB -0.699 41.619 42.059 0.431 0.000 0.901 62 L HN 0.059 nan 8.230 nan 0.000 0.433 63 R N -0.404 120.212 120.500 0.194 0.000 2.075 63 R HA -0.026 4.315 4.340 0.001 0.000 0.232 63 R C 2.218 178.607 176.300 0.148 0.000 1.126 63 R CA 1.322 57.522 56.100 0.166 0.000 0.963 63 R CB -0.923 29.369 30.300 -0.013 0.000 0.858 63 R HN 0.376 nan 8.270 nan 0.000 0.435 64 A N 1.249 124.124 122.820 0.092 0.000 1.978 64 A HA -0.120 4.201 4.320 0.001 0.000 0.220 64 A C 2.376 179.981 177.584 0.034 0.000 1.170 64 A CA 1.807 53.878 52.037 0.056 0.000 0.636 64 A CB -0.481 18.544 19.000 0.042 0.000 0.810 64 A HN 0.364 nan 8.150 nan 0.000 0.448 65 A N -1.568 121.289 122.820 0.062 0.000 1.902 65 A HA 0.172 4.493 4.320 0.001 0.000 0.217 65 A C 0.577 177.892 177.584 -0.449 0.000 1.181 65 A CA 0.999 52.960 52.037 -0.127 0.000 0.623 65 A CB -0.320 18.709 19.000 0.048 0.000 0.818 65 A HN 0.506 nan 8.150 nan 0.000 0.443 66 F N -1.086 118.988 119.950 0.207 0.000 2.872 66 F HA 0.322 4.850 4.527 0.001 0.000 0.365 66 F C -1.953 173.913 175.800 0.111 0.000 1.296 66 F CA -1.840 56.270 58.000 0.183 0.000 1.199 66 F CB 1.650 40.839 39.000 0.315 0.000 1.687 66 F HN 0.018 nan 8.300 nan 0.000 0.604 67 P HA -0.156 nan 4.420 nan 0.000 0.222 67 P C 0.721 178.060 177.300 0.065 0.000 1.147 67 P CA 1.419 64.576 63.100 0.096 0.000 0.790 67 P CB 0.203 31.929 31.700 0.043 0.000 0.780 68 D N -0.576 119.853 120.400 0.049 0.000 2.388 68 D HA -0.037 4.604 4.640 0.001 0.000 0.221 68 D C 0.600 176.845 176.300 -0.092 0.000 1.133 68 D CA -0.313 53.678 54.000 -0.015 0.000 0.831 68 D CB -0.841 39.944 40.800 -0.025 0.000 0.962 68 D HN 0.303 nan 8.370 nan 0.000 0.502 69 Q N -0.448 119.299 119.800 -0.088 0.000 2.386 69 Q HA 0.154 4.494 4.340 0.001 0.000 0.282 69 Q C -0.696 175.132 176.000 -0.287 0.000 1.050 69 Q CA -0.390 55.190 55.803 -0.373 0.000 0.918 69 Q CB 0.956 29.585 28.738 -0.182 0.000 1.266 69 Q HN 0.196 nan 8.270 nan 0.000 0.423 70 C N 3.955 122.931 119.300 -0.541 0.000 2.481 70 C HA 0.625 5.086 4.460 0.001 0.000 0.324 70 C C -1.356 173.453 174.990 -0.301 0.000 1.170 70 C CA -0.738 58.141 59.018 -0.231 0.000 1.361 70 C CB 0.400 28.039 27.740 -0.168 0.000 1.977 70 C HN 0.832 nan 8.230 nan 0.000 0.459 71 F N 3.827 123.746 119.950 -0.052 0.000 2.404 71 F HA 0.448 4.975 4.527 0.000 0.000 0.339 71 F C 0.458 176.287 175.800 0.049 0.000 1.105 71 F CA 0.111 58.125 58.000 0.024 0.000 1.087 71 F CB 1.032 39.953 39.000 -0.131 0.000 1.143 71 F HN 0.543 nan 8.300 nan 0.000 0.491 72 D N 4.205 124.780 120.400 0.292 0.000 2.440 72 D HA 0.296 4.937 4.640 0.001 0.000 0.252 72 D C -0.453 176.017 176.300 0.282 0.000 1.180 72 D CA -0.287 53.840 54.000 0.213 0.000 0.894 72 D CB 0.502 41.388 40.800 0.143 0.000 1.111 72 D HN 0.346 nan 8.370 nan 0.000 0.544 73 I N 3.588 124.301 120.570 0.239 0.000 2.618 73 I HA -0.038 4.133 4.170 0.001 0.000 0.284 73 I C 1.531 177.759 176.117 0.184 0.000 1.146 73 I CA -0.069 61.382 61.300 0.252 0.000 1.425 73 I CB 1.115 39.215 38.000 0.167 0.000 1.383 73 I HN 0.361 nan 8.210 nan 0.000 0.562 74 Q N 4.753 124.674 119.800 0.202 0.000 2.274 74 Q HA 0.260 4.600 4.340 0.001 0.000 0.198 74 Q C 0.740 176.791 176.000 0.085 0.000 0.955 74 Q CA 0.461 56.348 55.803 0.140 0.000 0.859 74 Q CB 0.458 29.287 28.738 0.152 0.000 0.956 74 Q HN 0.830 nan 8.270 nan 0.000 0.516 75 G N 0.055 108.907 108.800 0.086 0.000 2.659 75 G HA2 0.647 4.608 3.960 0.001 0.000 0.296 75 G HA3 0.647 4.608 3.960 0.001 0.000 0.296 75 G C -1.577 173.112 174.900 -0.352 0.000 1.369 75 G CA -0.519 44.458 45.100 -0.205 0.000 0.937 75 G HN 0.021 nan 8.290 nan 0.000 0.485 76 L N 0.698 121.490 121.223 -0.717 0.000 2.376 76 L HA 0.541 4.882 4.340 0.001 0.000 0.275 76 L C -1.356 175.087 176.870 -0.711 0.000 0.987 76 L CA -0.614 53.971 54.840 -0.424 0.000 0.828 76 L CB 1.983 43.943 42.059 -0.165 0.000 1.249 76 L HN 0.428 nan 8.230 nan 0.000 0.409 77 F N 2.350 122.333 119.950 0.055 0.000 2.513 77 F HA 0.592 5.121 4.527 0.002 0.000 0.358 77 F C 0.452 176.259 175.800 0.013 0.000 1.118 77 F CA -0.652 57.363 58.000 0.025 0.000 1.037 77 F CB 1.593 40.603 39.000 0.018 0.000 1.276 77 F HN 0.399 nan 8.300 nan 0.000 0.446 78 A N 2.276 125.153 122.820 0.095 0.000 2.289 78 A HA 0.645 4.965 4.320 0.001 0.000 0.298 78 A C -0.960 176.646 177.584 0.037 0.000 1.208 78 A CA -0.270 51.785 52.037 0.032 0.000 0.845 78 A CB 0.673 19.649 19.000 -0.041 0.000 1.125 78 A HN 0.608 nan 8.150 nan 0.000 0.517 79 D N 1.534 121.950 120.400 0.026 0.000 2.764 79 D HA 0.487 5.128 4.640 0.001 0.000 0.227 79 D C 0.678 176.992 176.300 0.023 0.000 1.347 79 D CA 1.075 55.088 54.000 0.022 0.000 0.953 79 D CB 1.114 41.930 40.800 0.027 0.000 1.476 79 D HN 1.343 nan 8.370 nan 0.000 0.585 80 G N 4.671 113.482 108.800 0.018 0.000 2.591 80 G HA2 -0.311 3.649 3.960 0.001 0.000 0.298 80 G HA3 -0.311 3.649 3.960 0.001 0.000 0.298 80 G C 0.596 175.523 174.900 0.045 0.000 1.195 80 G CA 0.661 45.782 45.100 0.034 0.000 0.989 80 G HN 0.677 nan 8.290 nan 0.000 0.551 81 D N 1.694 122.159 120.400 0.108 0.000 2.319 81 D HA 0.547 5.188 4.640 0.001 0.000 0.230 81 D C 0.748 177.207 176.300 0.264 0.000 1.094 81 D CA 1.277 55.386 54.000 0.181 0.000 0.856 81 D CB -0.225 40.712 40.800 0.229 0.000 0.915 81 D HN 1.320 nan 8.370 nan 0.000 0.517 82 A N -0.336 122.564 122.820 0.133 0.000 2.454 82 A HA 0.668 4.988 4.320 0.001 0.000 0.302 82 A C -1.188 176.442 177.584 0.078 0.000 1.079 82 A CA -0.747 51.315 52.037 0.041 0.000 0.731 82 A CB 2.270 21.107 19.000 -0.272 0.000 1.299 82 A HN 0.041 nan 8.150 nan 0.000 0.413 83 V N 2.030 122.063 119.914 0.199 0.000 2.525 83 V HA 0.429 4.549 4.120 0.001 0.000 0.299 83 V C 0.014 176.258 176.094 0.250 0.000 1.034 83 V CA -0.498 61.927 62.300 0.209 0.000 0.863 83 V CB 1.233 33.200 31.823 0.240 0.000 0.999 83 V HN 0.774 nan 8.190 nan 0.000 0.423 87 W N 1.191 122.593 121.300 0.170 0.000 3.146 87 W HA 0.697 5.358 4.660 0.001 0.000 0.319 87 W C -2.310 174.298 176.519 0.148 0.000 1.258 87 W CA -1.478 55.977 57.345 0.183 0.000 1.189 87 W CB 0.638 30.269 29.460 0.286 0.000 1.412 87 W HN 0.807 nan 8.180 nan 0.000 0.567 88 L N 1.033 122.538 121.223 0.469 0.000 2.332 88 L HA 0.746 5.087 4.340 0.001 0.000 0.269 88 L C -1.133 176.043 176.870 0.510 0.000 1.016 88 L CA -0.550 54.502 54.840 0.353 0.000 0.809 88 L CB 2.119 44.292 42.059 0.190 0.000 1.280 88 L HN 0.600 nan 8.230 nan 0.000 0.447 89 W N 0.836 122.189 121.300 0.089 0.000 3.372 89 W HA 0.539 5.200 4.660 0.002 0.000 0.315 89 W C -1.227 175.200 176.519 -0.153 0.000 1.223 89 W CA -0.321 56.936 57.345 -0.145 0.000 1.202 89 W CB 1.909 31.253 29.460 -0.194 0.000 1.367 89 W HN 0.538 nan 8.180 nan 0.000 0.531 90 T N 2.003 116.153 114.554 -0.673 0.000 2.909 90 T HA 0.919 5.269 4.350 0.001 0.000 0.299 90 T C -0.915 173.122 174.700 -1.105 0.000 1.073 90 T CA -0.497 61.219 62.100 -0.640 0.000 0.999 90 T CB 1.644 70.328 68.868 -0.306 0.000 1.098 90 T HN 1.299 nan 8.240 nan 0.000 0.477 91 A N 1.511 123.810 122.820 -0.868 0.000 2.604 91 A HA 0.753 5.074 4.320 0.001 0.000 0.295 91 A C -0.316 177.166 177.584 -0.171 0.000 1.067 91 A CA -0.994 50.679 52.037 -0.606 0.000 0.683 91 A CB 1.251 19.717 19.000 -0.890 0.000 1.281 91 A HN 0.899 nan 8.150 nan 0.000 0.407 92 T N 1.346 115.904 114.554 0.007 0.000 2.845 92 T HA 0.305 4.656 4.350 0.001 0.000 0.288 92 T C 0.202 175.075 174.700 0.287 0.000 0.980 92 T CA 0.110 62.272 62.100 0.103 0.000 1.071 92 T CB 0.310 69.209 68.868 0.052 0.000 0.941 92 T HN 0.593 nan 8.240 nan 0.000 0.487 93 H N 3.727 122.905 119.070 0.178 0.000 2.923 93 H HA 0.172 4.728 4.556 0.001 0.000 0.251 93 H C 1.067 176.450 175.328 0.092 0.000 1.741 93 H CA -0.299 55.876 56.048 0.212 0.000 1.387 93 H CB 0.017 29.904 29.762 0.208 0.000 1.740 93 H HN 0.665 nan 8.280 nan 0.000 0.544 94 K N 1.986 122.408 120.400 0.035 0.000 2.402 94 K HA 0.201 4.522 4.320 0.001 0.000 0.203 94 K C -0.277 176.272 176.600 -0.086 0.000 1.077 94 K CA -0.364 55.885 56.287 -0.062 0.000 1.051 94 K CB 0.991 33.483 32.500 -0.014 0.000 0.907 94 K HN 0.225 nan 8.250 nan 0.000 0.554 95 E N 1.984 122.132 120.200 -0.087 0.000 2.202 95 E HA 0.186 4.536 4.350 0.001 0.000 0.272 95 E C -1.069 175.484 176.600 -0.078 0.000 0.951 95 E CA -0.626 55.719 56.400 -0.091 0.000 0.813 95 E CB 1.583 31.214 29.700 -0.115 0.000 1.151 95 E HN 0.115 nan 8.360 nan 0.000 0.398 96 D N 2.365 122.735 120.400 -0.051 0.000 2.383 96 D HA 0.216 4.857 4.640 0.001 0.000 0.252 96 D C 0.355 176.669 176.300 0.024 0.000 1.166 96 D CA 0.129 54.127 54.000 -0.004 0.000 0.879 96 D CB 0.427 41.218 40.800 -0.014 0.000 1.164 96 D HN 0.308 nan 8.370 nan 0.000 0.462 97 I N -1.432 119.200 120.570 0.103 0.000 2.957 97 I HA 0.528 4.699 4.170 0.001 0.000 0.310 97 I C -2.577 173.614 176.117 0.124 0.000 1.063 97 I CA -2.982 58.378 61.300 0.099 0.000 1.033 97 I CB 1.666 39.725 38.000 0.100 0.000 1.230 97 I HN -0.091 nan 8.210 nan 0.000 0.447 98 P HA 0.081 nan 4.420 nan 0.000 0.253 98 P C 0.803 178.138 177.300 0.058 0.000 1.170 98 P CA 1.340 64.483 63.100 0.073 0.000 0.806 98 P CB 0.142 31.891 31.700 0.083 0.000 0.775 99 G N 2.426 111.166 108.800 -0.100 0.000 2.253 99 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 99 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 99 G C 0.009 174.413 174.900 -0.828 0.000 0.998 99 G CA -0.432 44.413 45.100 -0.425 0.000 0.621 99 G HN 0.435 nan 8.290 nan 0.000 0.524 100 F N 2.121 122.103 119.950 0.054 0.000 2.564 100 F HA 0.486 5.014 4.527 0.001 0.000 0.368 100 F C -2.275 173.647 175.800 0.204 0.000 1.127 100 F CA -2.366 55.712 58.000 0.131 0.000 1.170 100 F CB 1.955 41.017 39.000 0.103 0.000 1.397 100 F HN -0.153 nan 8.300 nan 0.000 0.493 101 P HA 0.076 nan 4.420 nan 0.000 0.272 101 P C -0.170 177.049 177.300 -0.134 0.000 1.223 101 P CA -0.403 62.716 63.100 0.032 0.000 0.784 101 P CB 0.636 32.326 31.700 -0.016 0.000 0.923 102 S N 0.318 115.846 115.700 -0.288 0.000 3.631 102 S HA -0.086 4.385 4.470 0.001 0.000 0.431 102 S C 1.032 175.404 174.600 -0.379 0.000 1.132 102 S CA 0.618 58.526 58.200 -0.488 0.000 1.188 102 S CB -1.172 61.895 63.200 -0.220 0.000 0.805 102 S HN 0.670 nan 8.310 nan 0.000 0.526 103 T N -0.517 113.740 114.554 -0.495 0.000 3.040 103 T HA 0.469 4.819 4.350 0.001 0.000 0.250 103 T C 1.664 176.343 174.700 -0.035 0.000 1.058 103 T CA 0.422 62.457 62.100 -0.109 0.000 0.988 103 T CB -0.363 68.572 68.868 0.111 0.000 0.993 103 T HN 1.896 nan 8.240 nan 0.000 0.519 104 G N 1.169 109.938 108.800 -0.053 0.000 2.189 104 G HA2 -0.132 3.829 3.960 0.001 0.000 0.267 104 G HA3 -0.132 3.829 3.960 0.001 0.000 0.267 104 G C 0.315 175.249 174.900 0.056 0.000 0.975 104 G CA 0.660 45.764 45.100 0.008 0.000 0.644 104 G HN 1.089 nan 8.290 nan 0.000 0.537 105 K N 0.417 120.880 120.400 0.106 0.000 2.126 105 K HA 0.703 5.024 4.320 0.001 0.000 0.257 105 K C 0.569 177.233 176.600 0.106 0.000 1.007 105 K CA -0.295 56.052 56.287 0.099 0.000 0.928 105 K CB 0.343 32.910 32.500 0.113 0.000 1.013 105 K HN 0.369 nan 8.250 nan 0.000 0.473 106 Q N 1.164 120.996 119.800 0.053 0.000 2.297 106 Q HA 0.219 4.559 4.340 0.001 0.000 0.267 106 Q C -0.435 175.580 176.000 0.026 0.000 1.006 106 Q CA -0.225 55.589 55.803 0.018 0.000 0.896 106 Q CB 0.748 29.477 28.738 -0.014 0.000 1.186 106 Q HN 0.530 nan 8.270 nan 0.000 0.392 107 I N 3.142 123.717 120.570 0.008 0.000 2.412 107 I HA 0.357 4.528 4.170 0.001 0.000 0.296 107 I C 0.491 176.625 176.117 0.029 0.000 0.987 107 I CA -0.293 61.026 61.300 0.032 0.000 1.180 107 I CB 1.322 39.360 38.000 0.063 0.000 1.340 107 I HN 0.372 nan 8.210 nan 0.000 0.455 111 G N -0.439 107.465 108.800 -1.492 0.000 2.608 111 G HA2 0.907 4.868 3.960 0.001 0.000 0.291 111 G HA3 0.907 4.868 3.960 0.001 0.000 0.291 111 G C -1.406 172.685 174.900 -1.348 0.000 1.425 111 G CA -0.246 43.864 45.100 -1.650 0.000 0.787 111 G HN 1.697 nan 8.290 nan 0.000 0.484 112 A N -0.165 122.314 122.820 -0.567 0.000 2.393 112 A HA 0.896 5.217 4.320 0.001 0.000 0.306 112 A C -0.561 177.119 177.584 0.161 0.000 1.050 112 A CA -0.587 51.367 52.037 -0.139 0.000 0.724 112 A CB 1.887 20.856 19.000 -0.052 0.000 1.248 112 A HN 1.008 nan 8.150 nan 0.000 0.424 113 T N 1.782 116.515 114.554 0.299 0.000 2.949 113 T HA 0.438 4.789 4.350 0.001 0.000 0.300 113 T C -0.639 174.141 174.700 0.133 0.000 0.988 113 T CA -0.375 61.857 62.100 0.220 0.000 0.993 113 T CB 1.234 70.199 68.868 0.162 0.000 0.984 113 T HN 0.526 nan 8.240 nan 0.000 0.442 114 V N 4.187 124.170 119.914 0.116 0.000 2.455 114 V HA 0.328 4.449 4.120 0.001 0.000 0.273 114 V C -0.782 175.209 176.094 -0.171 0.000 1.045 114 V CA -0.439 61.853 62.300 -0.014 0.000 0.976 114 V CB -0.092 31.692 31.823 -0.064 0.000 0.993 114 V HN 0.751 nan 8.190 nan 0.000 0.475 115 Y N 4.087 124.359 120.300 -0.048 0.000 2.352 115 Y HA 0.569 5.120 4.550 0.002 0.000 0.339 115 Y C -0.241 175.529 175.900 -0.217 0.000 0.992 115 Y CA -0.665 57.400 58.100 -0.057 0.000 1.100 115 Y CB 1.494 39.936 38.460 -0.030 0.000 1.192 115 Y HN 0.532 nan 8.280 nan 0.000 0.458 116 Y N 3.041 123.436 120.300 0.158 0.000 2.361 116 Y HA 0.507 5.058 4.550 0.002 0.000 0.332 116 Y C -0.768 175.132 175.900 -0.001 0.000 1.101 116 Y CA -0.817 57.370 58.100 0.146 0.000 1.137 116 Y CB 0.934 39.426 38.460 0.055 0.000 1.207 116 Y HN 0.399 nan 8.280 nan 0.000 0.463 117 F N 1.146 121.220 119.950 0.206 0.000 2.538 117 F HA 0.354 4.882 4.527 0.001 0.000 0.325 117 F C -0.431 175.429 175.800 0.099 0.000 1.066 117 F CA -1.105 56.966 58.000 0.118 0.000 0.946 117 F CB 1.696 40.739 39.000 0.071 0.000 1.199 117 F HN 0.327 nan 8.300 nan 0.000 0.473 118 D N 1.487 122.041 120.400 0.256 0.000 2.389 118 D HA 0.456 5.097 4.640 0.001 0.000 0.256 118 D C 0.478 176.877 176.300 0.165 0.000 1.239 118 D CA 0.641 54.740 54.000 0.165 0.000 0.925 118 D CB 0.794 41.652 40.800 0.097 0.000 1.145 118 D HN 0.773 nan 8.370 nan 0.000 0.542 119 G N 4.640 113.537 108.800 0.161 0.000 2.561 119 G HA2 -0.370 3.591 3.960 0.001 0.000 0.289 119 G HA3 -0.370 3.591 3.960 0.001 0.000 0.289 119 G C 0.840 175.867 174.900 0.212 0.000 1.169 119 G CA 0.205 45.381 45.100 0.127 0.000 0.980 119 G HN 0.515 nan 8.290 nan 0.000 0.550 120 N N 1.785 120.590 118.700 0.174 0.000 2.383 120 N HA 0.169 4.910 4.740 0.001 0.000 0.192 120 N C 0.937 176.584 175.510 0.228 0.000 1.141 120 N CA 0.532 53.719 53.050 0.229 0.000 0.851 120 N CB 0.171 38.732 38.487 0.123 0.000 0.976 120 N HN 0.486 nan 8.380 nan 0.000 0.465 121 R N -0.045 120.547 120.500 0.153 0.000 2.664 121 R HA 0.471 4.812 4.340 0.001 0.000 0.286 121 R C -0.418 175.801 176.300 -0.136 0.000 0.967 121 R CA -0.702 55.396 56.100 -0.004 0.000 0.933 121 R CB 1.793 32.092 30.300 -0.002 0.000 1.146 121 R HN -0.041 nan 8.270 nan 0.000 0.468 122 L N 1.689 122.749 121.223 -0.271 0.000 2.292 122 L HA 0.268 4.608 4.340 0.001 0.000 0.284 122 L C 1.393 178.272 176.870 0.014 0.000 1.065 122 L CA -0.217 54.441 54.840 -0.302 0.000 0.806 122 L CB 1.565 43.419 42.059 -0.342 0.000 1.175 122 L HN 0.863 nan 8.230 nan 0.000 0.431 123 T N -1.831 112.710 114.554 -0.021 0.000 3.001 123 T HA 0.456 4.807 4.350 0.001 0.000 0.251 123 T C 0.585 175.082 174.700 -0.337 0.000 1.040 123 T CA 0.206 62.279 62.100 -0.044 0.000 0.985 123 T CB 0.610 69.478 68.868 0.000 0.000 1.011 123 T HN 0.801 nan 8.240 nan 0.000 0.509 124 G N 0.671 109.159 108.800 -0.521 0.000 2.313 124 G HA2 0.469 4.430 3.960 0.001 0.000 0.296 124 G HA3 0.469 4.430 3.960 0.001 0.000 0.296 124 G C -1.858 172.901 174.900 -0.235 0.000 1.356 124 G CA -0.688 43.891 45.100 -0.868 0.000 0.833 124 G HN 0.799 nan 8.290 nan 0.000 0.552 125 H N -2.271 116.693 119.070 -0.177 0.000 2.980 125 H HA 0.642 5.199 4.556 0.001 0.000 0.367 125 H C -2.136 173.289 175.328 0.160 0.000 1.206 125 H CA -1.400 54.622 56.048 -0.044 0.000 1.126 125 H CB 2.180 31.755 29.762 -0.311 0.000 1.838 125 H HN 0.706 nan 8.280 nan 0.000 0.552 126 W N 2.988 124.391 121.300 0.171 0.000 2.499 126 W HA 0.354 5.014 4.660 0.001 0.000 0.320 126 W C -1.182 175.465 176.519 0.214 0.000 1.010 126 W CA -0.446 57.023 57.345 0.206 0.000 1.267 126 W CB 1.653 31.239 29.460 0.209 0.000 1.316 126 W HN 0.797 nan 8.180 nan 0.000 0.431 127 Q N 5.509 125.426 119.800 0.195 0.000 2.397 127 Q HA 0.619 4.960 4.340 0.001 0.000 0.275 127 Q C -1.529 174.473 176.000 0.004 0.000 1.090 127 Q CA -0.712 55.202 55.803 0.186 0.000 0.809 127 Q CB 1.911 30.759 28.738 0.183 0.000 1.362 127 Q HN 0.408 nan 8.270 nan 0.000 0.431 128 I N 2.640 123.250 120.570 0.067 0.000 2.582 128 I HA 0.445 4.616 4.170 0.001 0.000 0.292 128 I C -0.294 175.774 176.117 -0.082 0.000 1.066 128 I CA -0.463 60.828 61.300 -0.016 0.000 1.053 128 I CB 1.638 39.670 38.000 0.054 0.000 1.241 128 I HN 0.872 nan 8.210 nan 0.000 0.421 129 T N -0.300 114.187 114.554 -0.112 0.000 2.906 129 T HA 0.373 4.724 4.350 0.001 0.000 0.295 129 T C -0.481 174.114 174.700 -0.174 0.000 1.075 129 T CA -0.686 61.299 62.100 -0.192 0.000 1.005 129 T CB 2.349 71.168 68.868 -0.081 0.000 1.136 129 T HN 0.425 nan 8.240 nan 0.000 0.498 130 D N 0.215 120.490 120.400 -0.207 0.000 2.688 130 D HA 0.213 4.854 4.640 0.001 0.000 0.228 130 D C 1.348 177.569 176.300 -0.131 0.000 1.116 130 D CA -0.400 53.511 54.000 -0.150 0.000 1.023 130 D CB 0.046 40.763 40.800 -0.139 0.000 1.100 130 D HN 0.472 nan 8.370 nan 0.000 0.487 131 R N 0.756 121.185 120.500 -0.118 0.000 2.115 131 R HA -0.099 4.241 4.340 0.001 0.000 0.230 131 R C 1.776 178.044 176.300 -0.052 0.000 1.111 131 R CA 0.499 56.543 56.100 -0.092 0.000 0.976 131 R CB -0.074 30.179 30.300 -0.078 0.000 0.870 131 R HN 0.310 nan 8.270 nan 0.000 0.445 132 L N 0.631 121.807 121.223 -0.078 0.000 2.046 132 L HA -0.014 4.327 4.340 0.001 0.000 0.208 132 L C 2.143 179.018 176.870 0.008 0.000 1.077 132 L CA 1.985 56.782 54.840 -0.073 0.000 0.747 132 L CB -0.994 41.000 42.059 -0.109 0.000 0.896 132 L HN 0.156 nan 8.230 nan 0.000 0.432 133 G N -0.928 107.858 108.800 -0.023 0.000 2.491 133 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 133 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 133 G C 1.540 176.434 174.900 -0.010 0.000 1.180 133 G CA 1.290 46.380 45.100 -0.016 0.000 0.774 133 G HN 0.334 nan 8.290 nan 0.000 0.562 134 V N -0.029 119.867 119.914 -0.029 0.000 2.295 134 V HA -0.233 3.887 4.120 0.001 0.000 0.246 134 V C 2.290 178.356 176.094 -0.047 0.000 1.049 134 V CA 1.967 64.239 62.300 -0.047 0.000 1.024 134 V CB -0.832 30.933 31.823 -0.097 0.000 0.648 134 V HN 0.484 nan 8.190 nan 0.000 0.447 135 Y N 1.039 121.253 120.300 -0.143 0.000 2.114 135 Y HA -0.345 4.206 4.550 0.001 0.000 0.282 135 Y C 2.694 178.472 175.900 -0.203 0.000 1.165 135 Y CA 2.298 60.294 58.100 -0.175 0.000 1.148 135 Y CB -0.352 38.049 38.460 -0.098 0.000 0.972 135 Y HN 0.307 nan 8.280 nan 0.000 0.504 136 Q N -0.350 119.518 119.800 0.113 0.000 2.050 136 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 136 Q C 2.305 178.256 176.000 -0.081 0.000 0.980 136 Q CA 2.039 57.859 55.803 0.028 0.000 0.840 136 Q CB -0.243 28.530 28.738 0.058 0.000 0.898 136 Q HN 0.648 nan 8.270 nan 0.000 0.424 137 Q N 0.275 120.025 119.800 -0.084 0.000 2.124 137 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 137 Q C 2.124 178.024 176.000 -0.166 0.000 0.977 137 Q CA 1.012 56.761 55.803 -0.089 0.000 0.850 137 Q CB -0.077 28.628 28.738 -0.055 0.000 0.901 137 Q HN 0.374 nan 8.270 nan 0.000 0.429 138 L N 0.178 121.203 121.223 -0.330 0.000 2.131 138 L HA -0.181 4.160 4.340 0.001 0.000 0.210 138 L C 2.394 178.908 176.870 -0.595 0.000 1.092 138 L CA 0.688 55.178 54.840 -0.582 0.000 0.759 138 L CB -0.308 41.144 42.059 -1.011 0.000 0.903 138 L HN 0.150 nan 8.230 nan 0.000 0.435 139 R N 0.196 120.398 120.500 -0.498 0.000 2.073 139 R HA -0.141 4.200 4.340 0.001 0.000 0.234 139 R C 2.134 178.417 176.300 -0.028 0.000 1.134 139 R CA 1.269 57.256 56.100 -0.189 0.000 0.952 139 R CB -0.805 29.414 30.300 -0.134 0.000 0.850 139 R HN 0.503 nan 8.270 nan 0.000 0.433 140 Q N -0.110 119.664 119.800 -0.044 0.000 2.224 140 Q HA 0.008 4.348 4.340 0.001 0.000 0.203 140 Q C 2.016 178.036 176.000 0.033 0.000 0.970 140 Q CA 1.305 57.111 55.803 0.004 0.000 0.865 140 Q CB -0.069 28.669 28.738 -0.000 0.000 0.922 140 Q HN 0.346 nan 8.270 nan 0.000 0.445 141 A N 1.417 124.258 122.820 0.035 0.000 1.841 141 A HA 0.053 4.373 4.320 0.001 0.000 0.214 141 A C 1.408 179.076 177.584 0.140 0.000 1.195 141 A CA 1.157 53.253 52.037 0.098 0.000 0.611 141 A CB -0.762 18.327 19.000 0.149 0.000 0.835 141 A HN 0.379 nan 8.150 nan 0.000 0.443 142 A N 0.000 122.945 122.820 0.209 0.000 2.254 142 A HA 0.000 4.321 4.320 0.001 0.000 0.244 142 A CA 0.000 52.172 52.037 0.225 0.000 0.836 142 A CB 0.000 19.231 19.000 0.385 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486