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 3kuc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREYKLVVLG SGGVGKSALT VQFVQGIFVD EYDPTIEDSY RKQVEVDCQQ DATA SEQUENCE CMLEILDTAG TEQFTAMRDL YMKNGQGFAL VYSITAQSTF NDLQDLREQI DATA SEQUENCE LRVKDTEDVP MILVGNKCDL EDERVVGKEQ GQNLARQWCN CAFLESSAKS DATA SEQUENCE KINVNEIFYD LVRQINR 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 R N 1.218 121.721 120.500 0.005 0.000 2.537 2 R HA 0.293 4.636 4.340 0.005 0.000 0.280 2 R C -0.908 175.278 176.300 -0.191 0.000 1.058 2 R CA 0.350 56.370 56.100 -0.132 0.000 1.057 2 R CB 0.710 30.920 30.300 -0.151 0.000 0.973 2 R HN 0.758 nan 8.270 nan 0.000 0.438 3 E N 2.696 122.717 120.200 -0.297 0.000 2.202 3 E HA 0.212 4.565 4.350 0.005 0.000 0.272 3 E C -1.404 174.966 176.600 -0.383 0.000 0.951 3 E CA -0.644 55.648 56.400 -0.181 0.000 0.813 3 E CB 1.574 31.228 29.700 -0.075 0.000 1.151 3 E HN 0.473 nan 8.360 nan 0.000 0.398 4 Y N 1.059 121.382 120.300 0.038 0.000 2.326 4 Y HA 0.241 4.793 4.550 0.004 0.000 0.329 4 Y C -0.241 175.676 175.900 0.030 0.000 0.973 4 Y CA -0.884 57.238 58.100 0.037 0.000 1.162 4 Y CB 1.454 39.952 38.460 0.063 0.000 1.147 4 Y HN 0.118 nan 8.280 nan 0.000 0.456 5 K N 5.853 126.310 120.400 0.096 0.000 2.263 5 K HA 0.435 4.758 4.320 0.005 0.000 0.282 5 K C -0.915 175.692 176.600 0.013 0.000 1.089 5 K CA -0.198 56.119 56.287 0.051 0.000 0.907 5 K CB 0.766 33.270 32.500 0.006 0.000 1.148 5 K HN 0.591 nan 8.250 nan 0.000 0.470 6 L N 2.442 123.698 121.223 0.055 0.000 2.334 6 L HA 0.567 4.909 4.340 0.005 0.000 0.272 6 L C -0.216 176.666 176.870 0.020 0.000 1.020 6 L CA -1.337 53.505 54.840 0.003 0.000 0.812 6 L CB 1.681 43.824 42.059 0.140 0.000 1.264 6 L HN 0.164 nan 8.230 nan 0.000 0.439 7 V N 2.529 122.407 119.914 -0.060 0.000 2.525 7 V HA 0.315 4.438 4.120 0.005 0.000 0.299 7 V C -0.195 176.000 176.094 0.169 0.000 1.034 7 V CA -0.647 61.721 62.300 0.112 0.000 0.863 7 V CB 2.154 34.110 31.823 0.222 0.000 0.999 7 V HN 0.427 nan 8.190 nan 0.000 0.423 8 V N 6.820 126.838 119.914 0.172 0.000 2.364 8 V HA 0.488 4.611 4.120 0.005 0.000 0.272 8 V C -0.047 176.100 176.094 0.088 0.000 1.036 8 V CA -0.193 62.185 62.300 0.130 0.000 0.880 8 V CB 1.085 32.990 31.823 0.136 0.000 0.991 8 V HN 0.625 nan 8.190 nan 0.000 0.460 9 L N 4.041 125.332 121.223 0.113 0.000 2.319 9 L HA 1.051 5.394 4.340 0.005 0.000 0.267 9 L C 0.466 177.390 176.870 0.090 0.000 1.011 9 L CA -0.370 54.532 54.840 0.102 0.000 0.818 9 L CB 2.292 44.467 42.059 0.192 0.000 1.316 9 L HN 0.860 nan 8.230 nan 0.000 0.432 10 G N 0.074 108.924 108.800 0.082 0.000 2.347 10 G HA2 0.051 4.014 3.960 0.005 0.000 0.321 10 G HA3 0.051 4.014 3.960 0.005 0.000 0.321 10 G C -1.234 173.709 174.900 0.073 0.000 1.412 10 G CA -0.821 44.338 45.100 0.099 0.000 0.990 10 G HN 0.482 nan 8.290 nan 0.000 0.637 11 S N -0.852 114.901 115.700 0.087 0.000 2.596 11 S HA 0.531 5.004 4.470 0.005 0.000 0.260 11 S C 1.312 175.942 174.600 0.051 0.000 1.336 11 S CA 0.350 58.594 58.200 0.072 0.000 0.993 11 S CB 0.812 64.060 63.200 0.080 0.000 0.923 11 S HN 1.718 nan 8.310 nan 0.000 0.567 12 G N -0.664 108.171 108.800 0.058 0.000 2.380 12 G HA2 0.410 4.373 3.960 0.005 0.000 0.242 12 G HA3 0.410 4.373 3.960 0.005 0.000 0.242 12 G C 1.063 175.920 174.900 -0.073 0.000 1.298 12 G CA -0.014 45.123 45.100 0.062 0.000 0.878 12 G HN 1.490 nan 8.290 nan 0.000 0.542 13 G N -0.086 108.569 108.800 -0.241 0.000 2.159 13 G HA2 -0.214 3.748 3.960 0.005 0.000 0.256 13 G HA3 -0.214 3.748 3.960 0.005 0.000 0.256 13 G C 1.198 175.944 174.900 -0.257 0.000 0.977 13 G CA 0.866 45.624 45.100 -0.570 0.000 0.652 13 G HN 1.990 nan 8.290 nan 0.000 0.531 14 V N -2.425 117.423 119.914 -0.109 0.000 3.306 14 V HA 0.555 4.678 4.120 0.005 0.000 0.264 14 V C 1.878 177.945 176.094 -0.045 0.000 1.149 14 V CA 1.713 63.984 62.300 -0.048 0.000 1.143 14 V CB -0.018 31.814 31.823 0.015 0.000 0.767 14 V HN 2.243 nan 8.190 nan 0.000 0.476 15 G N 0.137 108.914 108.800 -0.038 0.000 2.148 15 G HA2 -0.204 3.758 3.960 0.005 0.000 0.157 15 G HA3 -0.204 3.758 3.960 0.005 0.000 0.157 15 G C 0.588 175.499 174.900 0.019 0.000 1.012 15 G CA 0.273 45.376 45.100 0.004 0.000 0.677 15 G HN 0.463 nan 8.290 nan 0.000 0.506 16 K N 0.583 120.995 120.400 0.019 0.000 2.032 16 K HA -0.079 4.244 4.320 0.005 0.000 0.209 16 K C 2.589 179.220 176.600 0.052 0.000 1.048 16 K CA 1.842 58.151 56.287 0.036 0.000 0.927 16 K CB -0.254 32.264 32.500 0.031 0.000 0.712 16 K HN 0.323 nan 8.250 nan 0.000 0.441 17 S N 0.747 116.478 115.700 0.051 0.000 2.368 17 S HA -0.100 4.373 4.470 0.005 0.000 0.224 17 S C 2.136 176.732 174.600 -0.006 0.000 1.029 17 S CA 1.109 59.330 58.200 0.034 0.000 0.988 17 S CB -0.169 63.074 63.200 0.073 0.000 0.838 17 S HN 0.433 nan 8.310 nan 0.000 0.462 18 A N 1.410 124.242 122.820 0.020 0.000 1.930 18 A HA 0.044 4.367 4.320 0.005 0.000 0.217 18 A C 2.107 179.747 177.584 0.094 0.000 1.175 18 A CA 0.998 53.057 52.037 0.037 0.000 0.627 18 A CB -0.679 18.383 19.000 0.103 0.000 0.815 18 A HN 0.430 nan 8.150 nan 0.000 0.443 19 L N -0.812 120.467 121.223 0.093 0.000 2.017 19 L HA -0.170 4.172 4.340 0.005 0.000 0.208 19 L C 2.827 179.801 176.870 0.173 0.000 1.073 19 L CA 1.849 56.766 54.840 0.128 0.000 0.745 19 L CB -0.782 41.333 42.059 0.092 0.000 0.894 19 L HN 0.341 nan 8.230 nan 0.000 0.432 20 T N -0.882 113.730 114.554 0.097 0.000 2.777 20 T HA -0.144 4.209 4.350 0.005 0.000 0.266 20 T C 1.946 176.498 174.700 -0.246 0.000 1.040 20 T CA 1.293 63.359 62.100 -0.057 0.000 1.141 20 T CB -0.121 68.638 68.868 -0.181 0.000 0.868 20 T HN 0.047 nan 8.240 nan 0.000 0.444 21 V N 1.322 121.079 119.914 -0.262 0.000 2.379 21 V HA -0.147 3.976 4.120 0.005 0.000 0.245 21 V C 2.624 178.669 176.094 -0.082 0.000 1.044 21 V CA 1.604 63.757 62.300 -0.245 0.000 1.036 21 V CB -0.631 31.096 31.823 -0.161 0.000 0.664 21 V HN 0.348 nan 8.190 nan 0.000 0.453 22 Q N 0.002 119.814 119.800 0.020 0.000 2.061 22 Q HA -0.245 4.098 4.340 0.005 0.000 0.204 22 Q C 1.949 177.990 176.000 0.068 0.000 0.984 22 Q CA 2.249 58.098 55.803 0.077 0.000 0.846 22 Q CB -0.626 28.197 28.738 0.142 0.000 0.902 22 Q HN 0.558 nan 8.270 nan 0.000 0.421 23 F N 0.034 119.922 119.950 -0.103 0.000 2.069 23 F HA -0.184 4.345 4.527 0.004 0.000 0.298 23 F C 2.033 177.712 175.800 -0.202 0.000 1.113 23 F CA 1.914 59.808 58.000 -0.177 0.000 1.214 23 F CB -0.696 38.088 39.000 -0.361 0.000 0.978 23 F HN 0.105 nan 8.300 nan 0.000 0.474 24 V N -1.607 118.101 119.914 -0.343 0.000 2.535 24 V HA -0.064 4.059 4.120 0.005 0.000 0.246 24 V C 1.792 177.732 176.094 -0.256 0.000 1.045 24 V CA 1.752 63.795 62.300 -0.428 0.000 1.058 24 V CB -0.581 31.079 31.823 -0.273 0.000 0.689 24 V HN 0.453 nan 8.190 nan 0.000 0.461 25 Q N 0.752 120.456 119.800 -0.160 0.000 2.316 25 Q HA 0.368 4.711 4.340 0.005 0.000 0.235 25 Q C 1.468 177.433 176.000 -0.058 0.000 0.863 25 Q CA 0.979 56.730 55.803 -0.086 0.000 0.939 25 Q CB 0.693 29.405 28.738 -0.044 0.000 1.108 25 Q HN 0.992 nan 8.270 nan 0.000 0.522 26 G N 1.320 110.088 108.800 -0.052 0.000 2.160 26 G HA2 -0.257 3.705 3.960 0.005 0.000 0.251 26 G HA3 -0.257 3.705 3.960 0.005 0.000 0.251 26 G C 0.110 175.022 174.900 0.020 0.000 1.008 26 G CA 0.655 45.746 45.100 -0.016 0.000 0.724 26 G HN 0.578 nan 8.290 nan 0.000 0.514 27 I N -3.351 117.240 120.570 0.034 0.000 2.846 27 I HA 0.901 5.074 4.170 0.005 0.000 0.307 27 I C -0.470 175.730 176.117 0.138 0.000 1.053 27 I CA -1.960 59.382 61.300 0.071 0.000 1.050 27 I CB 2.007 40.030 38.000 0.038 0.000 1.239 27 I HN -0.049 nan 8.210 nan 0.000 0.439 28 F N 4.936 124.882 119.950 -0.007 0.000 2.420 28 F HA 0.598 5.129 4.527 0.006 0.000 0.342 28 F C -0.623 175.180 175.800 0.005 0.000 1.113 28 F CA -0.856 57.142 58.000 -0.003 0.000 1.059 28 F CB 1.515 40.513 39.000 -0.003 0.000 1.128 28 F HN 0.252 nan 8.300 nan 0.000 0.475 29 V N 7.600 127.149 119.914 -0.608 0.000 2.389 29 V HA 0.068 4.190 4.120 0.005 0.000 0.264 29 V C 0.148 175.644 176.094 -0.997 0.000 1.049 29 V CA 0.067 62.019 62.300 -0.579 0.000 0.932 29 V CB 0.755 32.398 31.823 -0.299 0.000 1.011 29 V HN 0.786 nan 8.190 nan 0.000 0.475 30 D N 1.973 122.013 120.400 -0.600 0.000 2.162 30 D HA -0.046 4.597 4.640 0.005 0.000 0.205 30 D C 1.115 177.300 176.300 -0.192 0.000 0.964 30 D CA 0.743 54.492 54.000 -0.418 0.000 0.847 30 D CB 0.234 40.970 40.800 -0.107 0.000 0.988 30 D HN 0.716 nan 8.370 nan 0.000 0.480 31 E N 0.629 120.758 120.200 -0.119 0.000 2.248 31 E HA 0.014 4.367 4.350 0.005 0.000 0.272 31 E C -1.041 175.589 176.600 0.051 0.000 1.008 31 E CA -0.706 55.686 56.400 -0.014 0.000 0.856 31 E CB 0.810 30.505 29.700 -0.009 0.000 1.120 31 E HN 0.060 nan 8.360 nan 0.000 0.397 32 Y N 2.466 122.734 120.300 -0.054 0.000 2.452 32 Y HA 0.250 4.805 4.550 0.008 0.000 0.348 32 Y C -1.045 174.838 175.900 -0.029 0.000 0.985 32 Y CA -1.215 56.862 58.100 -0.040 0.000 1.214 32 Y CB 0.474 38.924 38.460 -0.017 0.000 1.136 32 Y HN 0.475 nan 8.280 nan 0.000 0.523 33 D N 8.852 129.170 120.400 -0.137 0.000 2.461 33 D HA 0.362 5.005 4.640 0.005 0.000 0.240 33 D C -2.875 173.243 176.300 -0.303 0.000 1.094 33 D CA -2.291 51.563 54.000 -0.244 0.000 0.868 33 D CB 1.064 41.811 40.800 -0.087 0.000 1.062 33 D HN 0.288 nan 8.370 nan 0.000 0.530 34 P HA 0.092 nan 4.420 nan 0.000 0.264 34 P C -0.338 176.909 177.300 -0.088 0.000 1.193 34 P CA -0.067 62.849 63.100 -0.307 0.000 0.763 34 P CB 0.542 32.055 31.700 -0.311 0.000 0.810 35 T N 3.338 117.896 114.554 0.007 0.000 2.884 35 T HA 0.200 4.553 4.350 0.005 0.000 0.298 35 T C 1.548 176.248 174.700 0.000 0.000 0.998 35 T CA 0.037 62.146 62.100 0.015 0.000 1.124 35 T CB 0.391 69.282 68.868 0.039 0.000 0.931 35 T HN 0.237 nan 8.240 nan 0.000 0.531 36 I N 1.086 121.658 120.570 0.004 0.000 2.962 36 I HA 0.260 4.433 4.170 0.005 0.000 0.246 36 I C 0.856 176.992 176.117 0.031 0.000 1.091 36 I CA 0.390 61.699 61.300 0.015 0.000 1.469 36 I CB 0.278 38.287 38.000 0.014 0.000 1.324 36 I HN 0.519 nan 8.210 nan 0.000 0.461 37 E N 0.507 120.728 120.200 0.034 0.000 2.308 37 E HA 0.381 4.734 4.350 0.005 0.000 0.275 37 E C -1.569 175.046 176.600 0.025 0.000 0.890 37 E CA -0.528 55.907 56.400 0.059 0.000 0.754 37 E CB 2.546 32.295 29.700 0.082 0.000 1.207 37 E HN 0.033 nan 8.360 nan 0.000 0.426 38 D N 1.225 121.642 120.400 0.030 0.000 2.937 38 D HA 0.222 4.864 4.640 0.005 0.000 0.215 38 D C -1.333 174.914 176.300 -0.088 0.000 1.274 38 D CA -0.275 53.679 54.000 -0.077 0.000 0.869 38 D CB 2.107 42.900 40.800 -0.012 0.000 1.675 38 D HN 0.422 nan 8.370 nan 0.000 0.538 39 S N 0.946 116.496 115.700 -0.251 0.000 2.566 39 S HA 0.829 5.302 4.470 0.005 0.000 0.298 39 S C -1.120 173.215 174.600 -0.442 0.000 1.083 39 S CA -0.542 57.568 58.200 -0.151 0.000 0.978 39 S CB 1.794 64.972 63.200 -0.037 0.000 1.073 39 S HN 0.382 nan 8.310 nan 0.000 0.491 40 Y N -0.376 119.938 120.300 0.024 0.000 2.581 40 Y HA 0.678 5.230 4.550 0.004 0.000 0.345 40 Y C 0.434 176.335 175.900 0.002 0.000 1.036 40 Y CA -1.036 57.066 58.100 0.003 0.000 1.042 40 Y CB 2.057 40.513 38.460 -0.007 0.000 1.289 40 Y HN 0.595 nan 8.280 nan 0.000 0.471 41 R N 1.443 122.024 120.500 0.135 0.000 2.744 41 R HA 0.596 4.939 4.340 0.005 0.000 0.279 41 R C -1.493 174.830 176.300 0.038 0.000 0.977 41 R CA -1.230 54.918 56.100 0.081 0.000 0.906 41 R CB 2.913 33.241 30.300 0.047 0.000 1.197 41 R HN 0.622 nan 8.270 nan 0.000 0.463 42 K N 1.770 122.184 120.400 0.024 0.000 2.550 42 K HA 0.123 4.445 4.320 0.005 0.000 0.252 42 K C -1.427 175.177 176.600 0.008 0.000 0.943 42 K CA -0.494 55.767 56.287 -0.044 0.000 0.806 42 K CB 2.469 34.846 32.500 -0.204 0.000 1.289 42 K HN 0.515 nan 8.250 nan 0.000 0.435 43 Q N 3.670 123.468 119.800 -0.004 0.000 2.279 43 Q HA 0.354 4.696 4.340 0.005 0.000 0.256 43 Q C -0.856 175.156 176.000 0.021 0.000 0.937 43 Q CA -0.540 55.281 55.803 0.029 0.000 0.933 43 Q CB 1.227 29.979 28.738 0.024 0.000 1.189 43 Q HN 0.500 nan 8.270 nan 0.000 0.417 44 V N 1.469 121.421 119.914 0.063 0.000 2.876 44 V HA 0.509 4.632 4.120 0.005 0.000 0.312 44 V C -0.635 175.468 176.094 0.016 0.000 1.085 44 V CA -1.018 61.324 62.300 0.070 0.000 0.945 44 V CB 1.947 33.908 31.823 0.229 0.000 1.017 44 V HN 0.822 nan 8.190 nan 0.000 0.428 45 E N 2.781 122.960 120.200 -0.035 0.000 2.052 45 E HA 0.453 4.806 4.350 0.005 0.000 0.283 45 E C -0.840 175.616 176.600 -0.239 0.000 1.071 45 E CA -0.406 55.938 56.400 -0.093 0.000 0.851 45 E CB 1.814 31.471 29.700 -0.073 0.000 1.066 45 E HN 0.579 nan 8.360 nan 0.000 0.396 46 V N 4.422 124.209 119.914 -0.211 0.000 2.417 46 V HA 0.101 4.223 4.120 0.005 0.000 0.291 46 V C 0.319 176.297 176.094 -0.193 0.000 1.024 46 V CA 0.055 62.174 62.300 -0.302 0.000 0.861 46 V CB 0.892 32.570 31.823 -0.241 0.000 0.985 46 V HN 0.839 nan 8.190 nan 0.000 0.436 47 D N 3.523 123.799 120.400 -0.207 0.000 4.450 47 D HA -0.271 4.372 4.640 0.005 0.000 0.209 47 D C 0.573 176.812 176.300 -0.102 0.000 0.603 47 D CA 2.476 56.405 54.000 -0.118 0.000 1.127 47 D CB -0.595 40.164 40.800 -0.069 0.000 0.621 47 D HN 0.687 nan 8.370 nan 0.000 0.431 48 C N 1.747 121.006 119.300 -0.068 0.000 2.955 48 C HA 0.528 4.991 4.460 0.005 0.000 0.229 48 C C 0.053 175.022 174.990 -0.035 0.000 1.842 48 C CA -0.557 58.431 59.018 -0.049 0.000 1.539 48 C CB -0.008 27.715 27.740 -0.029 0.000 2.869 48 C HN 0.306 nan 8.230 nan 0.000 0.503 49 Q N 0.644 120.418 119.800 -0.042 0.000 2.391 49 Q HA 0.350 4.693 4.340 0.005 0.000 0.279 49 Q C -1.490 174.513 176.000 0.005 0.000 1.028 49 Q CA -0.342 55.456 55.803 -0.009 0.000 0.836 49 Q CB 1.304 30.046 28.738 0.007 0.000 1.414 49 Q HN 0.308 nan 8.270 nan 0.000 0.397 50 Q N 1.394 121.215 119.800 0.035 0.000 2.295 50 Q HA 0.367 4.710 4.340 0.005 0.000 0.259 50 Q C -1.152 174.921 176.000 0.123 0.000 0.976 50 Q CA 0.144 55.981 55.803 0.056 0.000 0.923 50 Q CB 1.136 29.900 28.738 0.044 0.000 1.185 50 Q HN 0.563 nan 8.270 nan 0.000 0.410 51 C N 3.435 122.822 119.300 0.144 0.000 2.431 51 C HA 0.496 4.959 4.460 0.005 0.000 0.321 51 C C -0.051 175.083 174.990 0.239 0.000 1.202 51 C CA -0.991 58.199 59.018 0.287 0.000 1.398 51 C CB 1.009 28.818 27.740 0.115 0.000 2.047 51 C HN 0.815 nan 8.230 nan 0.000 0.465 52 M N 4.499 124.261 119.600 0.269 0.000 2.080 52 M HA 0.640 5.123 4.480 0.005 0.000 0.350 52 M C -1.355 175.090 176.300 0.241 0.000 1.173 52 M CA -0.597 54.810 55.300 0.179 0.000 1.052 52 M CB 0.084 32.744 32.600 0.099 0.000 1.577 52 M HN 0.461 nan 8.290 nan 0.000 0.455 53 L N 4.647 125.989 121.223 0.198 0.000 2.282 53 L HA 0.513 4.855 4.340 0.005 0.000 0.288 53 L C -0.161 176.800 176.870 0.151 0.000 1.033 53 L CA 0.050 55.021 54.840 0.217 0.000 0.807 53 L CB 1.428 43.627 42.059 0.234 0.000 1.209 53 L HN 0.698 nan 8.230 nan 0.000 0.423 54 E N 4.239 124.524 120.200 0.141 0.000 2.151 54 E HA 0.506 4.859 4.350 0.005 0.000 0.275 54 E C -1.231 175.450 176.600 0.134 0.000 0.936 54 E CA -0.484 55.984 56.400 0.114 0.000 0.777 54 E CB 1.050 30.797 29.700 0.079 0.000 1.108 54 E HN 0.488 nan 8.360 nan 0.000 0.401 55 I N 5.102 125.767 120.570 0.159 0.000 2.389 55 I HA 0.207 4.379 4.170 0.005 0.000 0.288 55 I C -0.773 175.480 176.117 0.227 0.000 0.999 55 I CA -1.073 60.340 61.300 0.189 0.000 1.129 55 I CB 1.426 39.521 38.000 0.159 0.000 1.288 55 I HN 0.398 nan 8.210 nan 0.000 0.444 56 L N 6.471 127.820 121.223 0.211 0.000 2.257 56 L HA 0.410 4.753 4.340 0.005 0.000 0.290 56 L C -0.526 176.477 176.870 0.223 0.000 1.044 56 L CA -0.013 54.968 54.840 0.234 0.000 0.810 56 L CB 0.824 43.055 42.059 0.286 0.000 1.193 56 L HN 0.445 nan 8.230 nan 0.000 0.425 57 D N 3.063 123.596 120.400 0.222 0.000 2.359 57 D HA 0.331 4.974 4.640 0.005 0.000 0.230 57 D C -0.177 176.130 176.300 0.013 0.000 1.118 57 D CA -0.065 54.028 54.000 0.155 0.000 0.844 57 D CB 0.966 41.936 40.800 0.284 0.000 1.059 57 D HN 0.674 nan 8.370 nan 0.000 0.493 58 T N 0.573 115.026 114.554 -0.169 0.000 2.927 58 T HA 0.766 5.119 4.350 0.005 0.000 0.281 58 T C 0.299 174.747 174.700 -0.421 0.000 0.998 58 T CA -0.933 60.844 62.100 -0.540 0.000 1.019 58 T CB 1.521 69.658 68.868 -1.217 0.000 1.061 58 T HN 0.344 nan 8.240 nan 0.000 0.518 59 A N 0.198 122.743 122.820 -0.458 0.000 2.279 59 A HA 0.710 5.033 4.320 0.005 0.000 0.303 59 A C 0.780 178.265 177.584 -0.164 0.000 1.108 59 A CA -0.564 51.364 52.037 -0.182 0.000 0.830 59 A CB 0.177 19.148 19.000 -0.048 0.000 1.106 59 A HN 1.282 nan 8.150 nan 0.000 0.493 60 G N 1.110 109.901 108.800 -0.015 0.000 3.058 60 G HA2 0.491 4.453 3.960 0.005 0.000 0.316 60 G HA3 0.491 4.453 3.960 0.005 0.000 0.316 60 G C 0.069 175.026 174.900 0.095 0.000 0.951 60 G CA 0.454 45.595 45.100 0.069 0.000 1.535 60 G HN 1.136 nan 8.290 nan 0.000 0.500 61 T N -2.159 112.475 114.554 0.133 0.000 2.838 61 T HA 0.418 4.771 4.350 0.005 0.000 0.292 61 T C 0.774 175.537 174.700 0.107 0.000 1.113 61 T CA -0.744 61.420 62.100 0.105 0.000 1.008 61 T CB 2.076 70.999 68.868 0.092 0.000 1.259 61 T HN 0.180 nan 8.240 nan 0.000 0.520 62 E N 0.072 120.313 120.200 0.067 0.000 2.118 62 E HA -0.239 4.114 4.350 0.005 0.000 0.195 62 E C 1.895 178.517 176.600 0.037 0.000 0.992 62 E CA 1.404 57.829 56.400 0.042 0.000 0.804 62 E CB -0.107 29.611 29.700 0.030 0.000 0.741 62 E HN 0.682 nan 8.360 nan 0.000 0.458 63 Q N 0.641 120.478 119.800 0.062 0.000 2.084 63 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 63 Q C 1.829 177.869 176.000 0.067 0.000 0.978 63 Q CA 1.277 57.119 55.803 0.065 0.000 0.844 63 Q CB -0.406 28.382 28.738 0.084 0.000 0.898 63 Q HN 0.269 nan 8.270 nan 0.000 0.426 64 F N 0.320 120.245 119.950 -0.041 0.000 2.146 64 F HA -0.104 4.423 4.527 0.001 0.000 0.298 64 F C 1.945 177.690 175.800 -0.092 0.000 1.096 64 F CA 1.921 59.849 58.000 -0.119 0.000 1.275 64 F CB -0.768 38.136 39.000 -0.160 0.000 1.008 64 F HN 0.052 nan 8.300 nan 0.000 0.480 65 T N 0.526 114.965 114.554 -0.193 0.000 2.699 65 T HA -0.222 4.131 4.350 0.005 0.000 0.268 65 T C 2.137 176.706 174.700 -0.218 0.000 1.036 65 T CA 1.631 63.599 62.100 -0.219 0.000 1.147 65 T CB -0.784 68.047 68.868 -0.062 0.000 0.862 65 T HN 0.355 nan 8.240 nan 0.000 0.446 66 A N 0.603 123.344 122.820 -0.132 0.000 2.066 66 A HA 0.123 4.446 4.320 0.005 0.000 0.218 66 A C 2.043 179.576 177.584 -0.085 0.000 1.157 66 A CA 0.872 52.860 52.037 -0.081 0.000 0.670 66 A CB -0.252 18.730 19.000 -0.030 0.000 0.804 66 A HN 0.333 nan 8.150 nan 0.000 0.453 67 M N -1.492 118.030 119.600 -0.131 0.000 2.428 67 M HA 0.194 4.677 4.480 0.005 0.000 0.239 67 M C 1.760 178.003 176.300 -0.095 0.000 1.121 67 M CA 0.322 55.606 55.300 -0.028 0.000 1.019 67 M CB -0.650 32.060 32.600 0.183 0.000 1.485 67 M HN 0.509 nan 8.290 nan 0.000 0.484 68 R N 1.549 121.788 120.500 -0.435 0.000 2.081 68 R HA -0.181 4.162 4.340 0.005 0.000 0.235 68 R C 1.192 177.406 176.300 -0.142 0.000 1.131 68 R CA 2.302 58.030 56.100 -0.620 0.000 0.960 68 R CB -0.007 29.888 30.300 -0.675 0.000 0.856 68 R HN 0.375 nan 8.270 nan 0.000 0.436 69 D N 0.029 120.372 120.400 -0.095 0.000 2.263 69 D HA -0.169 4.474 4.640 0.005 0.000 0.208 69 D C 1.570 177.901 176.300 0.051 0.000 0.971 69 D CA 0.594 54.578 54.000 -0.028 0.000 0.867 69 D CB -0.092 40.682 40.800 -0.043 0.000 0.929 69 D HN 0.165 nan 8.370 nan 0.000 0.492 70 L N -0.448 120.829 121.223 0.090 0.000 2.072 70 L HA -0.063 4.280 4.340 0.005 0.000 0.205 70 L C 1.886 178.840 176.870 0.140 0.000 1.079 70 L CA 1.297 56.196 54.840 0.098 0.000 0.752 70 L CB -0.890 41.211 42.059 0.071 0.000 0.906 70 L HN 0.040 nan 8.230 nan 0.000 0.436 71 Y N -1.097 119.257 120.300 0.089 0.000 2.181 71 Y HA -0.232 4.321 4.550 0.004 0.000 0.288 71 Y C 2.551 178.617 175.900 0.276 0.000 1.146 71 Y CA 1.357 59.579 58.100 0.203 0.000 1.164 71 Y CB -0.641 38.021 38.460 0.337 0.000 0.982 71 Y HN 0.124 nan 8.280 nan 0.000 0.515 72 M N -0.293 119.535 119.600 0.380 0.000 2.132 72 M HA -0.206 4.277 4.480 0.005 0.000 0.263 72 M C 2.302 178.781 176.300 0.299 0.000 1.065 72 M CA 1.626 57.122 55.300 0.327 0.000 1.122 72 M CB -0.327 32.264 32.600 -0.015 0.000 1.365 72 M HN 0.070 nan 8.290 nan 0.000 0.411 73 K N 0.848 121.347 120.400 0.165 0.000 2.063 73 K HA -0.175 4.148 4.320 0.005 0.000 0.208 73 K C 1.283 177.960 176.600 0.128 0.000 1.048 73 K CA 1.907 58.263 56.287 0.115 0.000 0.928 73 K CB -0.115 32.422 32.500 0.062 0.000 0.713 73 K HN 0.456 nan 8.250 nan 0.000 0.442 74 N N -0.536 118.237 118.700 0.122 0.000 2.376 74 N HA -0.002 4.741 4.740 0.005 0.000 0.177 74 N C 0.572 176.131 175.510 0.082 0.000 1.024 74 N CA 0.197 53.291 53.050 0.074 0.000 0.893 74 N CB 0.210 38.706 38.487 0.015 0.000 0.980 74 N HN 0.141 nan 8.380 nan 0.000 0.439 75 G N 0.259 109.149 108.800 0.150 0.000 2.467 75 G HA2 0.050 4.013 3.960 0.005 0.000 0.257 75 G HA3 0.050 4.013 3.960 0.005 0.000 0.257 75 G C 0.253 175.105 174.900 -0.079 0.000 1.227 75 G CA -0.292 44.788 45.100 -0.033 0.000 0.835 75 G HN 0.225 nan 8.290 nan 0.000 0.556 76 Q N 0.362 120.059 119.800 -0.172 0.000 2.391 76 Q HA 0.232 4.575 4.340 0.005 0.000 0.211 76 Q C 1.040 176.961 176.000 -0.132 0.000 0.908 76 Q CA 0.518 56.282 55.803 -0.064 0.000 0.920 76 Q CB 1.000 29.744 28.738 0.009 0.000 1.056 76 Q HN 0.599 nan 8.270 nan 0.000 0.523 77 G N 0.163 108.681 108.800 -0.470 0.000 2.733 77 G HA2 0.563 4.525 3.960 0.005 0.000 0.297 77 G HA3 0.563 4.525 3.960 0.005 0.000 0.297 77 G C -1.693 172.790 174.900 -0.696 0.000 1.422 77 G CA -0.551 44.355 45.100 -0.325 0.000 0.942 77 G HN 0.008 nan 8.290 nan 0.000 0.510 78 F N 0.751 120.738 119.950 0.062 0.000 2.539 78 F HA 0.695 5.224 4.527 0.004 0.000 0.318 78 F C 0.433 176.245 175.800 0.020 0.000 1.135 78 F CA -0.992 57.042 58.000 0.057 0.000 0.915 78 F CB 2.674 41.708 39.000 0.057 0.000 1.176 78 F HN 0.670 nan 8.300 nan 0.000 0.440 79 A N 3.890 126.783 122.820 0.122 0.000 2.260 79 A HA 0.762 5.085 4.320 0.005 0.000 0.314 79 A C -1.175 176.475 177.584 0.110 0.000 1.257 79 A CA -0.487 51.563 52.037 0.022 0.000 0.871 79 A CB 0.316 19.220 19.000 -0.160 0.000 1.166 79 A HN 0.629 nan 8.150 nan 0.000 0.522 80 L N 3.672 124.989 121.223 0.156 0.000 2.262 80 L HA 0.436 4.779 4.340 0.005 0.000 0.288 80 L C -0.244 176.748 176.870 0.204 0.000 1.035 80 L CA 0.081 55.044 54.840 0.205 0.000 0.820 80 L CB 1.408 43.643 42.059 0.294 0.000 1.204 80 L HN 0.439 nan 8.230 nan 0.000 0.424 81 V N 4.519 124.523 119.914 0.150 0.000 2.513 81 V HA 0.570 4.693 4.120 0.005 0.000 0.299 81 V C -0.453 175.755 176.094 0.189 0.000 1.035 81 V CA -0.739 61.609 62.300 0.081 0.000 0.889 81 V CB 1.302 33.125 31.823 -0.001 0.000 0.988 81 V HN 0.652 nan 8.190 nan 0.000 0.440 82 Y N 1.428 121.791 120.300 0.105 0.000 2.665 82 Y HA 0.845 5.397 4.550 0.004 0.000 0.336 82 Y C -0.090 175.860 175.900 0.083 0.000 1.085 82 Y CA -1.428 56.746 58.100 0.124 0.000 1.096 82 Y CB 1.698 40.305 38.460 0.246 0.000 1.301 82 Y HN 0.475 nan 8.280 nan 0.000 0.493 83 S N 0.919 116.733 115.700 0.189 0.000 2.454 83 S HA 0.354 4.827 4.470 0.005 0.000 0.306 83 S C 0.703 175.402 174.600 0.165 0.000 1.100 83 S CA -0.702 57.522 58.200 0.040 0.000 1.087 83 S CB 0.303 63.524 63.200 0.035 0.000 1.019 83 S HN 0.913 nan 8.310 nan 0.000 0.480 84 I N 2.956 123.553 120.570 0.044 0.000 2.850 84 I HA 0.024 4.197 4.170 0.005 0.000 0.266 84 I C 1.521 177.671 176.117 0.056 0.000 1.257 84 I CA 1.554 62.913 61.300 0.099 0.000 1.465 84 I CB -0.705 37.313 38.000 0.031 0.000 1.091 84 I HN 0.693 nan 8.210 nan 0.000 0.467 85 T N -1.653 112.925 114.554 0.041 0.000 3.105 85 T HA 0.617 4.970 4.350 0.005 0.000 0.253 85 T C 0.574 175.295 174.700 0.035 0.000 1.047 85 T CA 0.106 62.220 62.100 0.023 0.000 0.944 85 T CB 0.118 68.991 68.868 0.007 0.000 1.016 85 T HN 0.419 nan 8.240 nan 0.000 0.544 86 A N 0.959 123.821 122.820 0.069 0.000 2.651 86 A HA 0.498 4.821 4.320 0.005 0.000 0.290 86 A C 0.905 178.553 177.584 0.108 0.000 1.185 86 A CA -0.717 51.363 52.037 0.072 0.000 0.746 86 A CB 0.861 19.898 19.000 0.062 0.000 1.213 86 A HN 0.221 nan 8.150 nan 0.000 0.429 87 Q N 0.926 120.771 119.800 0.075 0.000 2.112 87 Q HA -0.235 4.108 4.340 0.005 0.000 0.206 87 Q C 2.218 178.297 176.000 0.132 0.000 0.987 87 Q CA 2.144 57.999 55.803 0.087 0.000 0.858 87 Q CB -0.188 28.578 28.738 0.047 0.000 0.905 87 Q HN 0.989 nan 8.270 nan 0.000 0.420 88 S N 0.296 116.054 115.700 0.097 0.000 2.419 88 S HA -0.144 4.329 4.470 0.005 0.000 0.233 88 S C 2.105 176.769 174.600 0.107 0.000 1.016 88 S CA 1.477 59.730 58.200 0.087 0.000 0.974 88 S CB -0.707 62.530 63.200 0.063 0.000 0.786 88 S HN 0.554 nan 8.310 nan 0.000 0.492 89 T N -1.643 112.996 114.554 0.142 0.000 2.985 89 T HA 0.087 4.440 4.350 0.005 0.000 0.266 89 T C 1.387 176.215 174.700 0.213 0.000 1.076 89 T CA 0.513 62.712 62.100 0.165 0.000 1.135 89 T CB -0.676 68.302 68.868 0.183 0.000 0.890 89 T HN 0.364 nan 8.240 nan 0.000 0.480 90 F N 2.998 122.957 119.950 0.014 0.000 2.163 90 F HA 0.139 4.669 4.527 0.004 0.000 0.297 90 F C 1.925 177.648 175.800 -0.128 0.000 1.094 90 F CA 0.837 58.713 58.000 -0.207 0.000 1.290 90 F CB -0.388 38.372 39.000 -0.399 0.000 1.017 90 F HN 0.039 nan 8.300 nan 0.000 0.483 91 N N 0.629 119.322 118.700 -0.012 0.000 2.309 91 N HA -0.152 4.590 4.740 0.005 0.000 0.182 91 N C 1.187 176.646 175.510 -0.085 0.000 1.018 91 N CA 1.342 54.338 53.050 -0.090 0.000 0.876 91 N CB -0.584 37.919 38.487 0.026 0.000 0.972 91 N HN 0.343 nan 8.380 nan 0.000 0.434 92 D N 0.572 120.958 120.400 -0.024 0.000 2.310 92 D HA -0.013 4.630 4.640 0.005 0.000 0.212 92 D C 1.965 178.270 176.300 0.008 0.000 0.965 92 D CA 0.246 54.251 54.000 0.008 0.000 0.879 92 D CB 0.007 40.836 40.800 0.049 0.000 0.921 92 D HN 0.291 nan 8.370 nan 0.000 0.510 93 L N 0.103 121.317 121.223 -0.014 0.000 2.179 93 L HA -0.137 4.205 4.340 0.005 0.000 0.208 93 L C 2.421 179.358 176.870 0.111 0.000 1.096 93 L CA 0.479 55.366 54.840 0.077 0.000 0.779 93 L CB -0.326 41.831 42.059 0.163 0.000 0.922 93 L HN -0.029 nan 8.230 nan 0.000 0.443 94 Q N 1.163 121.025 119.800 0.104 0.000 2.047 94 Q HA -0.302 4.041 4.340 0.005 0.000 0.211 94 Q C 1.610 177.596 176.000 -0.023 0.000 1.005 94 Q CA 2.482 58.367 55.803 0.136 0.000 0.866 94 Q CB -0.300 28.485 28.738 0.079 0.000 0.938 94 Q HN 0.365 nan 8.270 nan 0.000 0.414 95 D N -0.902 119.479 120.400 -0.031 0.000 2.149 95 D HA -0.179 4.464 4.640 0.005 0.000 0.194 95 D C 1.627 177.863 176.300 -0.105 0.000 1.001 95 D CA 1.194 55.158 54.000 -0.060 0.000 0.849 95 D CB -0.258 40.522 40.800 -0.033 0.000 0.939 95 D HN 0.218 nan 8.370 nan 0.000 0.449 96 L N 0.250 121.416 121.223 -0.094 0.000 2.056 96 L HA -0.082 4.261 4.340 0.005 0.000 0.207 96 L C 2.328 179.041 176.870 -0.262 0.000 1.078 96 L CA 1.237 56.003 54.840 -0.123 0.000 0.749 96 L CB -0.968 41.067 42.059 -0.040 0.000 0.901 96 L HN -0.043 nan 8.230 nan 0.000 0.433 97 R N 0.464 120.714 120.500 -0.416 0.000 2.096 97 R HA -0.200 4.143 4.340 0.005 0.000 0.240 97 R C 2.083 178.097 176.300 -0.476 0.000 1.139 97 R CA 1.983 57.670 56.100 -0.688 0.000 0.952 97 R CB -0.345 29.121 30.300 -1.391 0.000 0.854 97 R HN 0.493 nan 8.270 nan 0.000 0.436 98 E N -0.258 119.733 120.200 -0.347 0.000 2.072 98 E HA -0.185 4.168 4.350 0.005 0.000 0.190 98 E C 2.093 178.574 176.600 -0.198 0.000 0.982 98 E CA 1.028 57.284 56.400 -0.240 0.000 0.803 98 E CB -0.163 29.441 29.700 -0.160 0.000 0.755 98 E HN 0.481 nan 8.360 nan 0.000 0.453 99 Q N 0.832 120.518 119.800 -0.190 0.000 2.030 99 Q HA -0.214 4.129 4.340 0.005 0.000 0.204 99 Q C 2.272 178.148 176.000 -0.206 0.000 0.986 99 Q CA 1.414 57.115 55.803 -0.169 0.000 0.843 99 Q CB -0.120 28.527 28.738 -0.150 0.000 0.904 99 Q HN 0.292 nan 8.270 nan 0.000 0.420 100 I N 0.801 121.196 120.570 -0.292 0.000 2.145 100 I HA -0.370 3.802 4.170 0.005 0.000 0.244 100 I C 2.263 178.230 176.117 -0.250 0.000 1.075 100 I CA 1.268 62.340 61.300 -0.379 0.000 1.332 100 I CB -0.373 37.267 38.000 -0.600 0.000 1.033 100 I HN 0.283 nan 8.210 nan 0.000 0.410 101 L N -0.224 120.869 121.223 -0.217 0.000 2.083 101 L HA -0.202 4.141 4.340 0.005 0.000 0.209 101 L C 2.741 179.548 176.870 -0.105 0.000 1.083 101 L CA 1.241 55.995 54.840 -0.143 0.000 0.752 101 L CB -0.776 41.197 42.059 -0.142 0.000 0.899 101 L HN 0.234 nan 8.230 nan 0.000 0.433 102 R N 0.226 120.658 120.500 -0.113 0.000 2.080 102 R HA -0.157 4.186 4.340 0.005 0.000 0.236 102 R C 2.278 178.538 176.300 -0.067 0.000 1.137 102 R CA 1.750 57.800 56.100 -0.083 0.000 0.943 102 R CB -0.245 30.002 30.300 -0.089 0.000 0.846 102 R HN 0.152 nan 8.270 nan 0.000 0.431 103 V N 1.244 121.109 119.914 -0.081 0.000 2.427 103 V HA -0.177 3.945 4.120 0.005 0.000 0.248 103 V C 1.814 177.889 176.094 -0.032 0.000 1.051 103 V CA 1.572 63.839 62.300 -0.056 0.000 1.048 103 V CB -0.225 31.560 31.823 -0.064 0.000 0.666 103 V HN 0.271 nan 8.190 nan 0.000 0.456 104 K N -0.840 119.536 120.400 -0.040 0.000 2.404 104 K HA 0.083 4.406 4.320 0.005 0.000 0.194 104 K C 0.120 176.718 176.600 -0.003 0.000 1.023 104 K CA 0.130 56.416 56.287 -0.003 0.000 1.094 104 K CB -0.021 32.489 32.500 0.017 0.000 0.841 104 K HN 0.402 nan 8.250 nan 0.000 0.523 105 D N 1.175 121.564 120.400 -0.019 0.000 2.772 105 D HA -0.151 4.492 4.640 0.005 0.000 0.233 105 D C -0.252 176.043 176.300 -0.009 0.000 1.143 105 D CA 1.452 55.443 54.000 -0.014 0.000 0.700 105 D CB -1.206 39.590 40.800 -0.006 0.000 1.076 105 D HN 0.335 nan 8.370 nan 0.000 0.430 106 T N -2.154 112.391 114.554 -0.015 0.000 2.831 106 T HA 0.307 4.660 4.350 0.005 0.000 0.333 106 T C 0.363 175.052 174.700 -0.019 0.000 1.684 106 T CA -0.057 62.038 62.100 -0.008 0.000 1.049 106 T CB 1.371 70.244 68.868 0.009 0.000 1.518 106 T HN 0.024 nan 8.240 nan 0.000 0.491 107 E N 0.711 120.905 120.200 -0.011 0.000 2.452 107 E HA 0.142 4.495 4.350 0.005 0.000 0.197 107 E C 0.004 176.607 176.600 0.006 0.000 1.022 107 E CA -0.108 56.283 56.400 -0.015 0.000 0.890 107 E CB 0.165 29.860 29.700 -0.009 0.000 0.918 107 E HN 0.458 nan 8.360 nan 0.000 0.496 108 D N 1.874 122.286 120.400 0.020 0.000 2.845 108 D HA 0.085 4.728 4.640 0.005 0.000 0.235 108 D C -1.100 175.234 176.300 0.055 0.000 1.158 108 D CA -0.112 53.912 54.000 0.039 0.000 0.990 108 D CB 0.231 41.054 40.800 0.038 0.000 1.094 108 D HN -0.123 nan 8.370 nan 0.000 0.486 109 V N 2.822 122.772 119.914 0.060 0.000 2.398 109 V HA 0.360 4.482 4.120 0.005 0.000 0.286 109 V C -1.903 174.275 176.094 0.140 0.000 1.026 109 V CA -1.970 60.394 62.300 0.107 0.000 0.868 109 V CB 1.532 33.409 31.823 0.090 0.000 0.982 109 V HN 0.266 nan 8.190 nan 0.000 0.443 110 P HA 0.150 nan 4.420 nan 0.000 0.258 110 P C -0.537 176.887 177.300 0.206 0.000 1.187 110 P CA 0.622 63.811 63.100 0.148 0.000 0.767 110 P CB 0.192 31.964 31.700 0.120 0.000 0.770 111 M N 4.066 123.764 119.600 0.163 0.000 2.520 111 M HA 0.572 5.055 4.480 0.005 0.000 0.280 111 M C -1.884 174.505 176.300 0.147 0.000 1.232 111 M CA -0.922 54.490 55.300 0.186 0.000 0.892 111 M CB 2.334 35.033 32.600 0.166 0.000 1.728 111 M HN 0.195 nan 8.290 nan 0.000 0.475 112 I N 3.456 124.109 120.570 0.138 0.000 2.656 112 I HA 0.469 4.642 4.170 0.005 0.000 0.292 112 I C -2.052 174.168 176.117 0.172 0.000 1.144 112 I CA -0.956 60.412 61.300 0.114 0.000 1.038 112 I CB 1.955 39.947 38.000 -0.014 0.000 1.244 112 I HN 0.722 nan 8.210 nan 0.000 0.420 113 L N 8.620 129.998 121.223 0.259 0.000 2.276 113 L HA 0.632 4.975 4.340 0.005 0.000 0.286 113 L C -1.296 175.658 176.870 0.141 0.000 1.061 113 L CA -0.101 54.952 54.840 0.354 0.000 0.807 113 L CB 1.440 43.789 42.059 0.483 0.000 1.177 113 L HN 0.370 nan 8.230 nan 0.000 0.429 114 V N 4.816 124.764 119.914 0.057 0.000 2.482 114 V HA 0.548 4.671 4.120 0.005 0.000 0.295 114 V C 0.459 176.267 176.094 -0.476 0.000 1.026 114 V CA -0.494 61.657 62.300 -0.249 0.000 0.856 114 V CB 1.458 33.137 31.823 -0.241 0.000 1.001 114 V HN 0.903 nan 8.190 nan 0.000 0.424 115 G N 3.018 111.406 108.800 -0.686 0.000 2.393 115 G HA2 0.389 4.352 3.960 0.005 0.000 0.311 115 G HA3 0.389 4.352 3.960 0.005 0.000 0.311 115 G C -0.319 174.242 174.900 -0.566 0.000 1.067 115 G CA -0.228 44.228 45.100 -1.073 0.000 1.000 115 G HN 0.624 nan 8.290 nan 0.000 0.422 116 N N 1.227 119.640 118.700 -0.477 0.000 2.476 116 N HA 0.342 5.085 4.740 0.005 0.000 0.276 116 N C 0.614 176.018 175.510 -0.178 0.000 1.204 116 N CA -0.587 52.306 53.050 -0.261 0.000 0.974 116 N CB 0.565 38.942 38.487 -0.184 0.000 1.204 116 N HN 0.499 nan 8.380 nan 0.000 0.543 117 K N -0.499 119.830 120.400 -0.118 0.000 3.299 117 K HA -0.171 4.152 4.320 0.005 0.000 0.284 117 K C 0.798 177.348 176.600 -0.083 0.000 1.235 117 K CA 0.768 57.007 56.287 -0.080 0.000 0.833 117 K CB -2.740 29.731 32.500 -0.048 0.000 1.330 117 K HN 0.698 nan 8.250 nan 0.000 0.510 118 C N -0.224 119.015 119.300 -0.102 0.000 2.466 118 C HA -0.044 4.419 4.460 0.005 0.000 0.283 118 C C 2.084 177.030 174.990 -0.073 0.000 1.472 118 C CA 0.763 59.730 59.018 -0.085 0.000 1.765 118 C CB -0.551 27.131 27.740 -0.096 0.000 1.724 118 C HN 0.582 nan 8.230 nan 0.000 0.560 119 D N 1.371 121.721 120.400 -0.084 0.000 2.312 119 D HA -0.093 4.550 4.640 0.005 0.000 0.211 119 D C 1.169 177.434 176.300 -0.058 0.000 0.964 119 D CA 0.596 54.549 54.000 -0.078 0.000 0.877 119 D CB -0.439 40.297 40.800 -0.108 0.000 0.924 119 D HN 0.580 nan 8.370 nan 0.000 0.515 120 L N 1.430 122.623 121.223 -0.049 0.000 2.934 120 L HA 0.149 4.492 4.340 0.005 0.000 0.233 120 L C 1.659 178.512 176.870 -0.027 0.000 1.358 120 L CA -0.299 54.522 54.840 -0.033 0.000 1.233 120 L CB 0.246 42.290 42.059 -0.024 0.000 1.594 120 L HN -0.125 nan 8.230 nan 0.000 0.439 121 E N 0.913 121.096 120.200 -0.029 0.000 2.118 121 E HA -0.249 4.104 4.350 0.005 0.000 0.195 121 E C 1.339 177.928 176.600 -0.019 0.000 0.992 121 E CA 1.646 58.031 56.400 -0.025 0.000 0.804 121 E CB 0.187 29.872 29.700 -0.025 0.000 0.741 121 E HN 0.394 nan 8.360 nan 0.000 0.458 122 D N 0.045 120.435 120.400 -0.018 0.000 2.310 122 D HA -0.107 4.536 4.640 0.005 0.000 0.212 122 D C 0.883 177.176 176.300 -0.012 0.000 0.965 122 D CA 0.838 54.830 54.000 -0.014 0.000 0.879 122 D CB -0.006 40.787 40.800 -0.012 0.000 0.921 122 D HN 0.418 nan 8.370 nan 0.000 0.510 123 E N -0.254 119.939 120.200 -0.012 0.000 2.481 123 E HA 0.075 4.428 4.350 0.005 0.000 0.198 123 E C 0.520 177.115 176.600 -0.009 0.000 1.027 123 E CA -0.319 56.076 56.400 -0.008 0.000 0.900 123 E CB 0.645 30.342 29.700 -0.005 0.000 0.993 123 E HN 0.034 nan 8.360 nan 0.000 0.482 124 R N 1.313 121.805 120.500 -0.013 0.000 2.522 124 R HA 0.015 4.358 4.340 0.005 0.000 0.284 124 R C 0.616 176.904 176.300 -0.020 0.000 1.032 124 R CA 0.377 56.468 56.100 -0.014 0.000 1.049 124 R CB 0.561 30.850 30.300 -0.018 0.000 0.956 124 R HN 0.072 nan 8.270 nan 0.000 0.422 125 V N 1.387 121.288 119.914 -0.022 0.000 3.337 125 V HA 0.282 4.405 4.120 0.005 0.000 0.307 125 V C -0.468 175.579 176.094 -0.078 0.000 1.505 125 V CA -0.439 61.839 62.300 -0.037 0.000 1.072 125 V CB 0.898 32.711 31.823 -0.018 0.000 0.929 125 V HN 0.296 nan 8.190 nan 0.000 0.455 126 V N 1.478 121.333 119.914 -0.097 0.000 2.588 126 V HA 0.856 4.978 4.120 0.005 0.000 0.304 126 V C 0.903 176.898 176.094 -0.166 0.000 1.042 126 V CA -0.039 62.122 62.300 -0.232 0.000 0.877 126 V CB 1.381 32.999 31.823 -0.341 0.000 0.996 126 V HN 0.421 nan 8.190 nan 0.000 0.425 127 G N 1.962 110.639 108.800 -0.206 0.000 2.527 127 G HA2 0.292 4.255 3.960 0.005 0.000 0.248 127 G HA3 0.292 4.255 3.960 0.005 0.000 0.248 127 G C 0.599 175.451 174.900 -0.079 0.000 1.231 127 G CA -0.173 44.854 45.100 -0.121 0.000 0.838 127 G HN 0.839 nan 8.290 nan 0.000 0.570 128 K N 0.169 120.564 120.400 -0.010 0.000 2.026 128 K HA -0.133 4.190 4.320 0.005 0.000 0.208 128 K C 2.151 178.722 176.600 -0.048 0.000 1.048 128 K CA 1.802 58.132 56.287 0.071 0.000 0.929 128 K CB -0.127 32.428 32.500 0.091 0.000 0.713 128 K HN 0.673 nan 8.250 nan 0.000 0.439 129 E N 0.421 120.571 120.200 -0.085 0.000 2.110 129 E HA -0.275 4.077 4.350 0.005 0.000 0.193 129 E C 2.135 178.614 176.600 -0.202 0.000 0.988 129 E CA 1.268 57.585 56.400 -0.139 0.000 0.804 129 E CB 0.033 29.677 29.700 -0.093 0.000 0.745 129 E HN 0.384 nan 8.360 nan 0.000 0.458 130 Q N -0.341 119.342 119.800 -0.195 0.000 2.096 130 Q HA -0.162 4.181 4.340 0.005 0.000 0.204 130 Q C 2.066 177.911 176.000 -0.258 0.000 0.982 130 Q CA 1.798 57.462 55.803 -0.232 0.000 0.850 130 Q CB -0.317 28.246 28.738 -0.292 0.000 0.901 130 Q HN 0.366 nan 8.270 nan 0.000 0.422 131 G N 0.193 108.809 108.800 -0.308 0.000 2.402 131 G HA2 -0.271 3.692 3.960 0.005 0.000 0.216 131 G HA3 -0.271 3.692 3.960 0.005 0.000 0.216 131 G C 1.218 175.584 174.900 -0.890 0.000 1.162 131 G CA 0.722 45.652 45.100 -0.283 0.000 0.777 131 G HN 0.428 nan 8.290 nan 0.000 0.539 132 Q N 0.331 119.441 119.800 -1.150 0.000 2.152 132 Q HA -0.138 4.204 4.340 0.005 0.000 0.206 132 Q C 2.495 178.219 176.000 -0.462 0.000 0.985 132 Q CA 1.369 56.632 55.803 -0.900 0.000 0.863 132 Q CB -0.155 28.286 28.738 -0.495 0.000 0.904 132 Q HN 0.346 nan 8.270 nan 0.000 0.422 133 N N 0.574 119.071 118.700 -0.338 0.000 2.120 133 N HA -0.147 4.595 4.740 0.005 0.000 0.188 133 N C 1.645 176.996 175.510 -0.265 0.000 1.024 133 N CA 0.818 53.731 53.050 -0.228 0.000 0.852 133 N CB -0.284 38.108 38.487 -0.159 0.000 1.003 133 N HN 0.147 nan 8.380 nan 0.000 0.424 134 L N 0.897 121.921 121.223 -0.332 0.000 2.056 134 L HA 0.008 4.351 4.340 0.005 0.000 0.207 134 L C 2.059 178.451 176.870 -0.796 0.000 1.078 134 L CA 1.472 55.981 54.840 -0.553 0.000 0.749 134 L CB -0.794 40.897 42.059 -0.613 0.000 0.901 134 L HN 0.126 nan 8.230 nan 0.000 0.433 135 A N -0.515 121.958 122.820 -0.579 0.000 1.902 135 A HA -0.252 4.071 4.320 0.005 0.000 0.217 135 A C 2.514 180.030 177.584 -0.113 0.000 1.181 135 A CA 1.808 53.662 52.037 -0.304 0.000 0.623 135 A CB -0.663 18.289 19.000 -0.079 0.000 0.818 135 A HN 0.476 nan 8.150 nan 0.000 0.443 136 R N -0.432 119.981 120.500 -0.145 0.000 2.096 136 R HA -0.244 4.099 4.340 0.005 0.000 0.240 136 R C 2.545 178.835 176.300 -0.016 0.000 1.139 136 R CA 2.014 58.079 56.100 -0.059 0.000 0.952 136 R CB -0.335 29.916 30.300 -0.082 0.000 0.854 136 R HN 0.794 nan 8.270 nan 0.000 0.436 137 Q N -0.399 119.359 119.800 -0.070 0.000 2.135 137 Q HA -0.172 4.170 4.340 0.005 0.000 0.204 137 Q C 0.038 176.145 176.000 0.178 0.000 0.981 137 Q CA 1.179 56.987 55.803 0.008 0.000 0.856 137 Q CB -0.040 28.665 28.738 -0.054 0.000 0.902 137 Q HN 0.355 nan 8.270 nan 0.000 0.425 138 W N 0.663 121.954 121.300 -0.015 0.000 1.564 138 W HA 0.236 4.898 4.660 0.004 0.000 0.448 138 W C -0.101 176.421 176.519 0.006 0.000 0.601 138 W CA -1.178 56.163 57.345 -0.007 0.000 2.326 138 W CB -1.361 28.100 29.460 0.001 0.000 1.355 138 W HN 0.215 nan 8.180 nan 0.000 0.382 139 C N 2.596 122.011 119.300 0.192 0.000 4.167 139 C HA -0.286 4.177 4.460 0.005 0.000 0.302 139 C C 0.869 175.927 174.990 0.114 0.000 1.384 139 C CA 0.235 59.324 59.018 0.119 0.000 2.041 139 C CB -2.628 25.169 27.740 0.094 0.000 1.303 139 C HN 0.680 nan 8.230 nan 0.000 0.718 140 N N -2.626 116.135 118.700 0.102 0.000 2.727 140 N HA -0.221 4.522 4.740 0.005 0.000 0.249 140 N C 0.140 175.722 175.510 0.119 0.000 1.048 140 N CA 1.242 54.344 53.050 0.085 0.000 0.714 140 N CB -1.375 37.151 38.487 0.064 0.000 0.959 140 N HN 0.920 nan 8.380 nan 0.000 0.544 141 C N 0.743 120.148 119.300 0.175 0.000 2.657 141 C HA 0.406 4.869 4.460 0.005 0.000 0.420 141 C C 1.617 176.727 174.990 0.200 0.000 1.323 141 C CA -0.042 59.111 59.018 0.224 0.000 1.894 141 C CB -0.656 27.314 27.740 0.383 0.000 2.681 141 C HN 0.558 nan 8.230 nan 0.000 0.613 142 A N 5.054 127.983 122.820 0.181 0.000 2.520 142 A HA 0.466 4.789 4.320 0.005 0.000 0.235 142 A C -0.604 177.122 177.584 0.237 0.000 1.065 142 A CA 0.265 52.398 52.037 0.161 0.000 0.764 142 A CB -0.003 19.055 19.000 0.098 0.000 1.002 142 A HN 1.089 nan 8.150 nan 0.000 0.502 143 F N 1.806 121.777 119.950 0.035 0.000 2.574 143 F HA 0.673 5.202 4.527 0.004 0.000 0.313 143 F C -1.219 174.581 175.800 0.000 0.000 1.130 143 F CA -0.854 57.163 58.000 0.030 0.000 0.936 143 F CB 1.334 40.350 39.000 0.027 0.000 1.219 143 F HN 0.475 nan 8.300 nan 0.000 0.445 144 L N 4.562 125.253 121.223 -0.886 0.000 2.393 144 L HA 0.514 4.857 4.340 0.005 0.000 0.260 144 L C -0.925 175.333 176.870 -1.020 0.000 1.002 144 L CA -0.928 53.467 54.840 -0.742 0.000 0.818 144 L CB 2.536 44.360 42.059 -0.392 0.000 1.369 144 L HN 0.540 nan 8.230 nan 0.000 0.412 145 E N 1.027 120.838 120.200 -0.648 0.000 2.191 145 E HA 0.498 4.850 4.350 0.005 0.000 0.278 145 E C -0.964 175.465 176.600 -0.284 0.000 0.972 145 E CA -0.314 55.836 56.400 -0.418 0.000 0.804 145 E CB 2.167 31.742 29.700 -0.209 0.000 1.110 145 E HN 0.626 nan 8.360 nan 0.000 0.394 146 S N 1.259 116.803 115.700 -0.260 0.000 2.709 146 S HA 0.671 5.144 4.470 0.005 0.000 0.302 146 S C -0.663 173.842 174.600 -0.157 0.000 1.127 146 S CA -0.851 57.228 58.200 -0.201 0.000 0.905 146 S CB 2.036 65.106 63.200 -0.217 0.000 1.151 146 S HN 0.260 nan 8.310 nan 0.000 0.510 147 S N -0.502 115.122 115.700 -0.128 0.000 2.720 147 S HA 0.607 5.080 4.470 0.005 0.000 0.278 147 S C 0.546 175.084 174.600 -0.102 0.000 1.172 147 S CA -0.154 57.974 58.200 -0.120 0.000 1.019 147 S CB 0.933 64.052 63.200 -0.136 0.000 1.049 147 S HN 1.309 nan 8.310 nan 0.000 0.483 148 A N 4.756 127.546 122.820 -0.051 0.000 2.015 148 A HA 0.016 4.339 4.320 0.005 0.000 0.219 148 A C 1.942 179.437 177.584 -0.148 0.000 1.163 148 A CA 1.496 53.553 52.037 0.032 0.000 0.646 148 A CB -0.340 18.803 19.000 0.238 0.000 0.806 148 A HN 0.800 nan 8.150 nan 0.000 0.448 149 K N -0.535 119.572 120.400 -0.487 0.000 2.044 149 K HA -0.002 4.321 4.320 0.005 0.000 0.204 149 K C 1.592 177.898 176.600 -0.491 0.000 1.049 149 K CA 1.447 57.106 56.287 -1.047 0.000 0.945 149 K CB -0.061 31.724 32.500 -1.190 0.000 0.724 149 K HN 0.371 nan 8.250 nan 0.000 0.440 150 S N 0.625 116.149 115.700 -0.294 0.000 2.575 150 S HA 0.118 4.591 4.470 0.005 0.000 0.215 150 S C -0.438 174.089 174.600 -0.121 0.000 0.966 150 S CA 0.010 58.104 58.200 -0.177 0.000 0.911 150 S CB 0.140 63.257 63.200 -0.138 0.000 0.780 150 S HN 0.286 nan 8.310 nan 0.000 0.514 151 K N 0.852 121.185 120.400 -0.112 0.000 3.096 151 K HA -0.163 4.160 4.320 0.005 0.000 0.266 151 K C -0.849 175.717 176.600 -0.057 0.000 1.043 151 K CA 0.411 56.663 56.287 -0.058 0.000 0.758 151 K CB -1.933 30.546 32.500 -0.035 0.000 1.260 151 K HN 0.410 nan 8.250 nan 0.000 0.481 152 I N 1.287 121.811 120.570 -0.077 0.000 2.304 152 I HA 0.080 4.253 4.170 0.005 0.000 0.291 152 I C 0.702 176.763 176.117 -0.093 0.000 1.018 152 I CA -0.429 60.824 61.300 -0.078 0.000 1.260 152 I CB 1.019 38.966 38.000 -0.088 0.000 1.390 152 I HN 0.269 nan 8.210 nan 0.000 0.475 153 N N 3.504 122.152 118.700 -0.086 0.000 2.782 153 N HA -0.151 4.591 4.740 0.005 0.000 0.251 153 N C 0.833 176.254 175.510 -0.149 0.000 1.101 153 N CA 0.695 53.674 53.050 -0.119 0.000 0.764 153 N CB -1.028 37.367 38.487 -0.152 0.000 1.122 153 N HN 0.414 nan 8.380 nan 0.000 0.561 154 V N 0.209 120.066 119.914 -0.095 0.000 2.283 154 V HA -0.161 3.962 4.120 0.005 0.000 0.243 154 V C 1.914 177.941 176.094 -0.111 0.000 1.039 154 V CA 2.247 64.512 62.300 -0.059 0.000 1.016 154 V CB -0.343 31.509 31.823 0.050 0.000 0.650 154 V HN 0.456 nan 8.190 nan 0.000 0.449 155 N N 0.021 118.657 118.700 -0.107 0.000 2.166 155 N HA -0.203 4.540 4.740 0.005 0.000 0.186 155 N C 1.756 176.865 175.510 -0.669 0.000 1.019 155 N CA 1.231 54.060 53.050 -0.368 0.000 0.856 155 N CB -0.156 38.116 38.487 -0.358 0.000 0.993 155 N HN 0.489 nan 8.380 nan 0.000 0.426 156 E N 1.048 121.039 120.200 -0.348 0.000 2.130 156 E HA -0.161 4.192 4.350 0.005 0.000 0.196 156 E C 1.782 178.222 176.600 -0.267 0.000 0.998 156 E CA 0.773 57.051 56.400 -0.203 0.000 0.806 156 E CB -0.169 29.466 29.700 -0.107 0.000 0.738 156 E HN 0.409 nan 8.360 nan 0.000 0.459 157 I N -0.321 119.998 120.570 -0.419 0.000 2.151 157 I HA -0.295 3.878 4.170 0.005 0.000 0.243 157 I C 1.661 177.389 176.117 -0.649 0.000 1.080 157 I CA 1.267 62.214 61.300 -0.590 0.000 1.339 157 I CB -0.216 37.242 38.000 -0.904 0.000 1.039 157 I HN 0.085 nan 8.210 nan 0.000 0.409 158 F N -0.923 118.712 119.950 -0.523 0.000 2.234 158 F HA -0.119 4.410 4.527 0.004 0.000 0.296 158 F C 2.233 177.932 175.800 -0.168 0.000 1.089 158 F CA 0.826 58.538 58.000 -0.482 0.000 1.343 158 F CB -0.805 37.572 39.000 -1.038 0.000 1.040 158 F HN -0.021 nan 8.300 nan 0.000 0.498 159 Y N 0.156 120.419 120.300 -0.061 0.000 2.242 159 Y HA -0.175 4.378 4.550 0.005 0.000 0.291 159 Y C 2.225 178.084 175.900 -0.069 0.000 1.137 159 Y CA 0.815 58.894 58.100 -0.035 0.000 1.181 159 Y CB -1.268 37.192 38.460 0.001 0.000 0.989 159 Y HN 0.116 nan 8.280 nan 0.000 0.527 160 D N -0.267 120.175 120.400 0.069 0.000 2.178 160 D HA -0.114 4.529 4.640 0.005 0.000 0.202 160 D C 2.071 178.371 176.300 0.001 0.000 0.974 160 D CA 0.713 54.724 54.000 0.018 0.000 0.841 160 D CB -0.130 40.660 40.800 -0.016 0.000 0.953 160 D HN 0.219 nan 8.370 nan 0.000 0.478 161 L N -0.521 120.685 121.223 -0.028 0.000 2.056 161 L HA -0.112 4.231 4.340 0.005 0.000 0.207 161 L C 2.445 179.313 176.870 -0.002 0.000 1.078 161 L CA 0.477 55.311 54.840 -0.010 0.000 0.749 161 L CB -0.323 41.717 42.059 -0.032 0.000 0.901 161 L HN 0.037 nan 8.230 nan 0.000 0.433 162 V N -0.109 119.772 119.914 -0.055 0.000 2.343 162 V HA -0.261 3.862 4.120 0.005 0.000 0.247 162 V C 2.637 178.664 176.094 -0.112 0.000 1.051 162 V CA 1.685 63.839 62.300 -0.242 0.000 1.036 162 V CB -0.551 31.024 31.823 -0.412 0.000 0.654 162 V HN 0.406 nan 8.190 nan 0.000 0.451 163 R N -0.545 119.929 120.500 -0.044 0.000 2.081 163 R HA -0.184 4.159 4.340 0.005 0.000 0.235 163 R C 2.411 178.729 176.300 0.030 0.000 1.131 163 R CA 1.564 57.661 56.100 -0.005 0.000 0.960 163 R CB -0.339 29.965 30.300 0.007 0.000 0.856 163 R HN 0.616 nan 8.270 nan 0.000 0.436 164 Q N 0.536 120.359 119.800 0.038 0.000 2.030 164 Q HA -0.189 4.154 4.340 0.005 0.000 0.204 164 Q C 2.241 178.289 176.000 0.081 0.000 0.986 164 Q CA 1.629 57.468 55.803 0.059 0.000 0.843 164 Q CB -0.268 28.507 28.738 0.062 0.000 0.904 164 Q HN 0.343 nan 8.270 nan 0.000 0.420 165 I N 1.375 122.008 120.570 0.105 0.000 2.185 165 I HA -0.343 3.830 4.170 0.005 0.000 0.246 165 I C 1.714 177.927 176.117 0.159 0.000 1.088 165 I CA 1.074 62.471 61.300 0.162 0.000 1.347 165 I CB -0.355 37.814 38.000 0.282 0.000 1.041 165 I HN 0.234 nan 8.210 nan 0.000 0.415 166 N N 0.594 119.385 118.700 0.151 0.000 2.381 166 N HA -0.039 4.704 4.740 0.005 0.000 0.182 166 N C 0.805 176.365 175.510 0.083 0.000 1.025 166 N CA 0.687 53.814 53.050 0.129 0.000 0.888 166 N CB -0.112 38.437 38.487 0.104 0.000 0.965 166 N HN 0.343 nan 8.380 nan 0.000 0.438 167 R N 0.000 120.542 120.500 0.071 0.000 2.786 167 R HA 0.000 4.343 4.340 0.005 0.000 0.208 167 R CA 0.000 56.133 56.100 0.055 0.000 0.921 167 R CB 0.000 30.329 30.300 0.049 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535