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 1juq_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEAEGESLES WLNKATNPSN RQEDWEYIIG FCDQINKELE GPQIAVRLLA DATA SEQUENCE HKIQSPQEWE ALQALTVLEA CXKNCGRRFH NEVGKFRFLN ELIKVVSPKY DATA SEQUENCE LGDRVSEKVK TKVIELLYSW TXALPEEAKI KDAYHXLKRQ GIVQSDPPIP DATA SEQUENCE VDRTLIXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 E N -0.743 119.466 120.200 0.015 0.000 2.664 3 E HA 0.679 5.030 4.350 0.001 0.000 0.245 3 E C 1.560 178.173 176.600 0.022 0.000 1.016 3 E CA 0.050 56.459 56.400 0.015 0.000 0.963 3 E CB 0.338 30.045 29.700 0.011 0.000 1.360 3 E HN 0.329 nan 8.360 nan 0.000 0.472 4 A N 0.421 123.254 122.820 0.022 0.000 1.948 4 A HA -0.245 4.076 4.320 0.001 0.000 0.220 4 A C 1.858 179.467 177.584 0.040 0.000 1.177 4 A CA 2.190 54.245 52.037 0.030 0.000 0.636 4 A CB -0.560 18.456 19.000 0.026 0.000 0.815 4 A HN 0.534 nan 8.150 nan 0.000 0.449 5 E N -0.427 119.792 120.200 0.031 0.000 2.051 5 E HA -0.051 4.300 4.350 0.001 0.000 0.192 5 E C 2.150 178.779 176.600 0.050 0.000 0.991 5 E CA 1.236 57.654 56.400 0.031 0.000 0.799 5 E CB -0.593 29.113 29.700 0.010 0.000 0.748 5 E HN 0.558 nan 8.360 nan 0.000 0.449 6 G N 0.730 109.558 108.800 0.046 0.000 2.402 6 G HA2 -0.276 3.684 3.960 0.001 0.000 0.216 6 G HA3 -0.276 3.684 3.960 0.001 0.000 0.216 6 G C 1.258 176.206 174.900 0.080 0.000 1.162 6 G CA 0.736 45.873 45.100 0.062 0.000 0.777 6 G HN 0.225 nan 8.290 nan 0.000 0.539 7 E N 0.393 120.632 120.200 0.065 0.000 2.051 7 E HA -0.129 4.221 4.350 0.001 0.000 0.192 7 E C 2.688 179.346 176.600 0.097 0.000 0.991 7 E CA 1.200 57.638 56.400 0.064 0.000 0.799 7 E CB -0.237 29.489 29.700 0.043 0.000 0.748 7 E HN 0.399 nan 8.360 nan 0.000 0.449 8 S N 0.547 116.319 115.700 0.120 0.000 2.356 8 S HA -0.121 4.350 4.470 0.001 0.000 0.223 8 S C 1.989 176.786 174.600 0.327 0.000 1.032 8 S CA 0.681 59.000 58.200 0.198 0.000 1.005 8 S CB -0.100 63.215 63.200 0.191 0.000 0.867 8 S HN 0.113 nan 8.310 nan 0.000 0.449 9 L N 1.516 122.893 121.223 0.257 0.000 2.017 9 L HA -0.066 4.274 4.340 0.001 0.000 0.208 9 L C 2.710 179.847 176.870 0.445 0.000 1.073 9 L CA 2.163 57.211 54.840 0.346 0.000 0.745 9 L CB -1.673 40.506 42.059 0.201 0.000 0.894 9 L HN 0.461 nan 8.230 nan 0.000 0.432 10 E N -0.476 119.881 120.200 0.261 0.000 2.153 10 E HA -0.185 4.166 4.350 0.001 0.000 0.194 10 E C 2.390 179.056 176.600 0.109 0.000 0.988 10 E CA 1.489 57.989 56.400 0.168 0.000 0.811 10 E CB -0.088 29.673 29.700 0.102 0.000 0.746 10 E HN 0.228 nan 8.360 nan 0.000 0.466 11 S N -1.149 114.617 115.700 0.110 0.000 2.368 11 S HA -0.135 4.335 4.470 0.001 0.000 0.225 11 S C 1.572 176.140 174.600 -0.053 0.000 1.030 11 S CA 1.371 59.567 58.200 -0.006 0.000 0.999 11 S CB -0.480 62.698 63.200 -0.036 0.000 0.844 11 S HN 0.550 nan 8.310 nan 0.000 0.459 12 W N 0.980 122.292 121.300 0.019 0.000 2.381 12 W HA 0.029 4.690 4.660 0.002 0.000 0.301 12 W C 2.101 178.559 176.519 -0.102 0.000 1.205 12 W CA 0.507 57.869 57.345 0.028 0.000 1.285 12 W CB -0.636 28.985 29.460 0.269 0.000 1.133 12 W HN 0.304 nan 8.180 nan 0.000 0.521 13 L N 0.990 122.240 121.223 0.045 0.000 2.131 13 L HA -0.197 4.144 4.340 0.001 0.000 0.210 13 L C 1.814 178.538 176.870 -0.243 0.000 1.092 13 L CA 1.855 56.462 54.840 -0.390 0.000 0.759 13 L CB -1.152 40.602 42.059 -0.508 0.000 0.903 13 L HN -0.100 nan 8.230 nan 0.000 0.435 14 N N 0.072 118.677 118.700 -0.158 0.000 2.069 14 N HA -0.201 4.539 4.740 0.001 0.000 0.191 14 N C 1.760 177.136 175.510 -0.223 0.000 1.031 14 N CA 1.574 54.526 53.050 -0.165 0.000 0.852 14 N CB -0.150 38.256 38.487 -0.135 0.000 1.018 14 N HN 0.390 nan 8.380 nan 0.000 0.423 15 K N 0.090 120.293 120.400 -0.328 0.000 2.097 15 K HA 0.059 4.379 4.320 0.001 0.000 0.205 15 K C 1.786 178.219 176.600 -0.278 0.000 1.050 15 K CA 1.084 57.065 56.287 -0.510 0.000 0.938 15 K CB -0.067 31.701 32.500 -1.219 0.000 0.718 15 K HN 0.149 nan 8.250 nan 0.000 0.442 16 A N 1.141 123.853 122.820 -0.180 0.000 2.119 16 A HA -0.067 4.254 4.320 0.001 0.000 0.216 16 A C 1.763 179.218 177.584 -0.215 0.000 1.152 16 A CA 1.539 53.526 52.037 -0.084 0.000 0.708 16 A CB -0.255 18.693 19.000 -0.086 0.000 0.805 16 A HN 0.405 nan 8.150 nan 0.000 0.460 17 T N -3.756 110.645 114.554 -0.254 0.000 3.170 17 T HA 0.190 4.541 4.350 0.001 0.000 0.288 17 T C 0.110 174.633 174.700 -0.295 0.000 0.992 17 T CA -0.229 61.674 62.100 -0.329 0.000 0.909 17 T CB -1.012 67.678 68.868 -0.296 0.000 1.133 17 T HN 0.407 nan 8.240 nan 0.000 0.530 18 N N 2.672 121.250 118.700 -0.203 0.000 2.365 18 N HA 0.050 4.791 4.740 0.001 0.000 0.265 18 N C -1.795 173.656 175.510 -0.098 0.000 1.288 18 N CA -1.263 51.714 53.050 -0.122 0.000 0.869 18 N CB 1.026 39.471 38.487 -0.069 0.000 1.071 18 N HN 0.023 nan 8.380 nan 0.000 0.480 19 P HA -0.106 nan 4.420 nan 0.000 0.228 19 P C 0.765 178.234 177.300 0.281 0.000 1.151 19 P CA 0.808 63.990 63.100 0.138 0.000 0.770 19 P CB 0.181 31.950 31.700 0.115 0.000 0.786 20 S N -2.443 113.349 115.700 0.153 0.000 2.496 20 S HA -0.009 4.462 4.470 0.001 0.000 0.224 20 S C 0.827 175.537 174.600 0.184 0.000 0.996 20 S CA -0.215 58.070 58.200 0.142 0.000 0.927 20 S CB -1.278 61.969 63.200 0.078 0.000 0.774 20 S HN 0.174 nan 8.310 nan 0.000 0.524 21 N N 2.058 120.897 118.700 0.231 0.000 2.357 21 N HA 0.059 4.800 4.740 0.001 0.000 0.257 21 N C 0.917 176.630 175.510 0.340 0.000 1.250 21 N CA -0.387 52.816 53.050 0.255 0.000 0.862 21 N CB 0.462 39.077 38.487 0.213 0.000 1.066 21 N HN 0.168 nan 8.380 nan 0.000 0.468 22 R N 1.667 122.280 120.500 0.188 0.000 2.119 22 R HA 0.035 4.376 4.340 0.001 0.000 0.222 22 R C 0.286 176.657 176.300 0.117 0.000 1.088 22 R CA 1.320 57.480 56.100 0.100 0.000 0.984 22 R CB 0.019 30.352 30.300 0.053 0.000 0.884 22 R HN 0.721 nan 8.270 nan 0.000 0.447 23 Q N -0.033 119.896 119.800 0.214 0.000 2.626 23 Q HA 0.182 4.522 4.340 0.001 0.000 0.300 23 Q C -1.005 175.137 176.000 0.237 0.000 0.988 23 Q CA -0.987 54.964 55.803 0.247 0.000 0.761 23 Q CB 1.578 30.406 28.738 0.150 0.000 1.494 23 Q HN 0.003 nan 8.270 nan 0.000 0.439 24 E N 1.319 121.598 120.200 0.131 0.000 2.452 24 E HA -0.033 4.318 4.350 0.001 0.000 0.261 24 E C -0.712 175.702 176.600 -0.310 0.000 0.987 24 E CA 0.293 56.555 56.400 -0.229 0.000 0.926 24 E CB 0.399 29.759 29.700 -0.567 0.000 0.934 24 E HN 0.445 nan 8.360 nan 0.000 0.452 25 D N 2.751 122.974 120.400 -0.295 0.000 2.485 25 D HA 0.076 4.717 4.640 0.001 0.000 0.221 25 D C -0.017 176.168 176.300 -0.192 0.000 1.112 25 D CA -0.591 53.315 54.000 -0.158 0.000 0.911 25 D CB -0.102 40.688 40.800 -0.018 0.000 1.019 25 D HN 0.459 nan 8.370 nan 0.000 0.516 26 W N 2.245 123.566 121.300 0.036 0.000 2.392 26 W HA -0.085 4.576 4.660 0.001 0.000 0.279 26 W C 2.245 178.795 176.519 0.052 0.000 1.225 26 W CA 0.363 57.737 57.345 0.048 0.000 1.233 26 W CB 0.031 29.511 29.460 0.033 0.000 1.122 26 W HN 0.501 nan 8.180 nan 0.000 0.561 27 E N -0.198 120.098 120.200 0.160 0.000 2.058 27 E HA -0.273 4.077 4.350 0.001 0.000 0.194 27 E C 1.866 178.611 176.600 0.240 0.000 0.997 27 E CA 1.656 58.115 56.400 0.097 0.000 0.801 27 E CB -0.480 29.152 29.700 -0.113 0.000 0.746 27 E HN 0.266 nan 8.360 nan 0.000 0.450 28 Y N 0.518 120.945 120.300 0.211 0.000 2.263 28 Y HA -0.063 4.487 4.550 0.001 0.000 0.292 28 Y C 2.197 178.259 175.900 0.270 0.000 1.130 28 Y CA 0.583 58.857 58.100 0.290 0.000 1.179 28 Y CB -0.344 38.189 38.460 0.123 0.000 0.998 28 Y HN 0.118 nan 8.280 nan 0.000 0.532 29 I N -0.709 120.028 120.570 0.279 0.000 2.142 29 I HA -0.289 3.881 4.170 0.001 0.000 0.240 29 I C 1.988 178.255 176.117 0.251 0.000 1.078 29 I CA 1.067 62.474 61.300 0.178 0.000 1.343 29 I CB -0.363 37.629 38.000 -0.013 0.000 1.046 29 I HN 0.101 nan 8.210 nan 0.000 0.405 30 I N 1.005 121.733 120.570 0.263 0.000 2.315 30 I HA -0.158 4.013 4.170 0.001 0.000 0.248 30 I C 2.715 178.875 176.117 0.072 0.000 1.117 30 I CA 1.588 62.992 61.300 0.172 0.000 1.404 30 I CB -2.037 36.065 38.000 0.169 0.000 1.071 30 I HN 0.244 nan 8.210 nan 0.000 0.419 31 G N 0.583 109.471 108.800 0.145 0.000 2.440 31 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 31 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 31 G C 1.707 176.305 174.900 -0.503 0.000 1.154 31 G CA 0.536 45.563 45.100 -0.121 0.000 0.767 31 G HN 0.318 nan 8.290 nan 0.000 0.552 32 F N 1.274 121.087 119.950 -0.230 0.000 2.134 32 F HA -0.107 4.421 4.527 0.000 0.000 0.299 32 F C 2.732 178.365 175.800 -0.278 0.000 1.097 32 F CA 1.195 59.048 58.000 -0.245 0.000 1.264 32 F CB -0.568 38.438 39.000 0.010 0.000 1.001 32 F HN 0.204 nan 8.300 nan 0.000 0.479 33 C N 0.642 119.848 119.300 -0.157 0.000 2.413 33 C HA -0.197 4.263 4.460 0.001 0.000 0.276 33 C C 2.494 177.278 174.990 -0.344 0.000 1.248 33 C CA 1.344 60.195 59.018 -0.278 0.000 1.742 33 C CB -1.141 26.520 27.740 -0.133 0.000 2.017 33 C HN 0.493 nan 8.230 nan 0.000 0.481 34 D N 0.014 120.225 120.400 -0.316 0.000 2.178 34 D HA -0.103 4.538 4.640 0.001 0.000 0.202 34 D C 2.362 178.436 176.300 -0.378 0.000 0.974 34 D CA 0.997 54.816 54.000 -0.303 0.000 0.841 34 D CB -0.462 40.185 40.800 -0.254 0.000 0.953 34 D HN 0.533 nan 8.370 nan 0.000 0.478 35 Q N 0.358 119.825 119.800 -0.554 0.000 2.079 35 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 35 Q C 2.598 178.347 176.000 -0.417 0.000 0.974 35 Q CA 0.495 55.978 55.803 -0.534 0.000 0.840 35 Q CB -0.211 28.075 28.738 -0.752 0.000 0.898 35 Q HN 0.421 nan 8.270 nan 0.000 0.430 36 I N 1.532 121.799 120.570 -0.505 0.000 2.208 36 I HA -0.292 3.878 4.170 0.001 0.000 0.245 36 I C 1.649 177.611 176.117 -0.258 0.000 1.097 36 I CA 0.959 62.024 61.300 -0.392 0.000 1.363 36 I CB -0.339 37.386 38.000 -0.459 0.000 1.051 36 I HN 0.157 nan 8.210 nan 0.000 0.413 37 N N 0.907 119.453 118.700 -0.256 0.000 2.381 37 N HA -0.136 4.605 4.740 0.001 0.000 0.182 37 N C 1.642 177.061 175.510 -0.152 0.000 1.025 37 N CA 1.092 54.030 53.050 -0.187 0.000 0.888 37 N CB -0.120 38.259 38.487 -0.179 0.000 0.965 37 N HN 0.448 nan 8.380 nan 0.000 0.438 38 K N 0.223 120.524 120.400 -0.165 0.000 2.166 38 K HA 0.071 4.392 4.320 0.001 0.000 0.201 38 K C 0.099 176.634 176.600 -0.107 0.000 1.052 38 K CA 0.329 56.541 56.287 -0.125 0.000 0.969 38 K CB 0.285 32.709 32.500 -0.127 0.000 0.761 38 K HN 0.087 nan 8.250 nan 0.000 0.459 39 E N 1.832 121.957 120.200 -0.125 0.000 2.344 39 E HA -0.055 4.295 4.350 0.001 0.000 0.270 39 E C 0.865 177.417 176.600 -0.081 0.000 1.021 39 E CA -0.022 56.321 56.400 -0.096 0.000 0.887 39 E CB 1.292 30.929 29.700 -0.106 0.000 0.997 39 E HN 0.002 nan 8.360 nan 0.000 0.429 40 L N 3.831 125.018 121.223 -0.060 0.000 2.042 40 L HA -0.197 4.143 4.340 0.001 0.000 0.210 40 L C 1.124 177.964 176.870 -0.051 0.000 1.076 40 L CA 2.040 56.849 54.840 -0.052 0.000 0.749 40 L CB -0.004 42.031 42.059 -0.039 0.000 0.893 40 L HN 0.513 nan 8.230 nan 0.000 0.432 41 E N -1.536 118.636 120.200 -0.047 0.000 2.569 41 E HA 0.170 4.520 4.350 0.001 0.000 0.205 41 E C 1.770 178.342 176.600 -0.046 0.000 1.006 41 E CA 0.396 56.771 56.400 -0.042 0.000 0.985 41 E CB 0.069 29.752 29.700 -0.028 0.000 1.060 41 E HN 0.568 nan 8.360 nan 0.000 0.460 42 G N 2.640 111.399 108.800 -0.068 0.000 2.476 42 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 42 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 42 G C -0.869 174.000 174.900 -0.052 0.000 1.164 42 G CA 0.638 45.682 45.100 -0.093 0.000 0.768 42 G HN 0.238 nan 8.290 nan 0.000 0.560 43 P HA -0.066 nan 4.420 nan 0.000 0.215 43 P C 1.819 179.083 177.300 -0.061 0.000 1.157 43 P CA 1.360 64.474 63.100 0.023 0.000 0.863 43 P CB -0.039 31.646 31.700 -0.026 0.000 0.787 44 Q N -0.805 118.955 119.800 -0.065 0.000 2.084 44 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 44 Q C 2.168 178.162 176.000 -0.010 0.000 0.978 44 Q CA 1.393 57.162 55.803 -0.057 0.000 0.844 44 Q CB -0.881 27.833 28.738 -0.040 0.000 0.898 44 Q HN 0.266 nan 8.270 nan 0.000 0.426 45 I N 0.083 120.660 120.570 0.011 0.000 2.193 45 I HA -0.245 3.926 4.170 0.001 0.000 0.240 45 I C 2.296 178.476 176.117 0.105 0.000 1.084 45 I CA 0.876 62.205 61.300 0.049 0.000 1.365 45 I CB -0.528 37.496 38.000 0.040 0.000 1.064 45 I HN 0.200 nan 8.210 nan 0.000 0.410 46 A N 0.976 123.867 122.820 0.118 0.000 1.892 46 A HA -0.227 4.094 4.320 0.001 0.000 0.218 46 A C 2.413 180.160 177.584 0.272 0.000 1.188 46 A CA 2.555 54.747 52.037 0.259 0.000 0.631 46 A CB -1.295 17.824 19.000 0.200 0.000 0.822 46 A HN 0.398 nan 8.150 nan 0.000 0.447 47 V N -2.288 117.682 119.914 0.094 0.000 2.490 47 V HA -0.218 3.903 4.120 0.001 0.000 0.250 47 V C 2.196 178.445 176.094 0.259 0.000 1.061 47 V CA 2.032 64.307 62.300 -0.043 0.000 1.064 47 V CB -0.972 30.533 31.823 -0.529 0.000 0.670 47 V HN 0.520 nan 8.190 nan 0.000 0.461 48 R N 0.117 120.739 120.500 0.205 0.000 2.093 48 R HA 0.178 4.518 4.340 0.001 0.000 0.224 48 R C 2.378 178.811 176.300 0.222 0.000 1.101 48 R CA 1.481 57.711 56.100 0.218 0.000 0.979 48 R CB -0.411 29.966 30.300 0.129 0.000 0.877 48 R HN 0.477 nan 8.270 nan 0.000 0.441 49 L N 0.652 122.004 121.223 0.214 0.000 2.093 49 L HA -0.156 4.185 4.340 0.001 0.000 0.208 49 L C 2.393 179.393 176.870 0.218 0.000 1.085 49 L CA 1.102 56.066 54.840 0.207 0.000 0.755 49 L CB -0.442 41.749 42.059 0.220 0.000 0.904 49 L HN 0.162 nan 8.230 nan 0.000 0.435 50 L N -0.253 121.128 121.223 0.264 0.000 2.027 50 L HA -0.177 4.163 4.340 0.001 0.000 0.206 50 L C 2.953 179.989 176.870 0.277 0.000 1.074 50 L CA 1.185 56.177 54.840 0.254 0.000 0.745 50 L CB -0.747 41.523 42.059 0.350 0.000 0.898 50 L HN 0.222 nan 8.230 nan 0.000 0.433 51 A N -0.526 122.523 122.820 0.381 0.000 1.892 51 A HA -0.343 3.978 4.320 0.001 0.000 0.218 51 A C 2.122 179.804 177.584 0.163 0.000 1.188 51 A CA 2.316 54.497 52.037 0.240 0.000 0.631 51 A CB -0.950 18.167 19.000 0.196 0.000 0.822 51 A HN 0.501 nan 8.150 nan 0.000 0.447 52 H N -0.215 118.910 119.070 0.091 0.000 2.353 52 H HA -0.031 4.525 4.556 0.001 0.000 0.300 52 H C 1.985 177.331 175.328 0.031 0.000 1.090 52 H CA 1.896 57.975 56.048 0.051 0.000 1.327 52 H CB 0.096 29.888 29.762 0.051 0.000 1.383 52 H HN 0.269 nan 8.280 nan 0.000 0.508 53 K N 0.242 120.667 120.400 0.042 0.000 2.097 53 K HA -0.067 4.254 4.320 0.001 0.000 0.205 53 K C 2.345 178.909 176.600 -0.061 0.000 1.050 53 K CA 1.101 57.361 56.287 -0.046 0.000 0.938 53 K CB -0.319 32.155 32.500 -0.044 0.000 0.718 53 K HN 0.416 nan 8.250 nan 0.000 0.442 54 I N 1.371 121.937 120.570 -0.006 0.000 2.454 54 I HA -0.257 3.914 4.170 0.001 0.000 0.254 54 I C 1.682 177.777 176.117 -0.036 0.000 1.156 54 I CA 1.214 62.513 61.300 -0.002 0.000 1.433 54 I CB -0.197 37.834 38.000 0.052 0.000 1.082 54 I HN 0.191 nan 8.210 nan 0.000 0.432 55 Q N 0.047 119.803 119.800 -0.073 0.000 2.365 55 Q HA 0.094 4.435 4.340 0.001 0.000 0.203 55 Q C 0.863 176.785 176.000 -0.132 0.000 0.929 55 Q CA -0.171 55.576 55.803 -0.093 0.000 0.948 55 Q CB 0.286 28.965 28.738 -0.098 0.000 1.043 55 Q HN 0.285 nan 8.270 nan 0.000 0.505 56 S N 2.056 117.671 115.700 -0.140 0.000 2.560 56 S HA 0.048 4.519 4.470 0.001 0.000 0.284 56 S C -1.268 173.293 174.600 -0.064 0.000 1.327 56 S CA -1.236 56.888 58.200 -0.126 0.000 1.055 56 S CB 0.684 63.822 63.200 -0.105 0.000 0.868 56 S HN 0.127 nan 8.310 nan 0.000 0.506 57 P HA -0.033 nan 4.420 nan 0.000 0.229 57 P C 0.055 177.354 177.300 -0.000 0.000 1.160 57 P CA 0.466 63.556 63.100 -0.018 0.000 0.777 57 P CB 0.134 31.826 31.700 -0.013 0.000 0.814 58 Q N 1.281 121.081 119.800 -0.001 0.000 2.337 58 Q HA 0.055 4.396 4.340 0.001 0.000 0.255 58 Q C 1.146 177.174 176.000 0.046 0.000 0.997 58 Q CA 0.103 55.922 55.803 0.028 0.000 0.925 58 Q CB 0.852 29.606 28.738 0.026 0.000 1.212 58 Q HN 0.238 nan 8.270 nan 0.000 0.436 59 E N 4.693 124.939 120.200 0.076 0.000 2.065 59 E HA -0.227 4.123 4.350 0.001 0.000 0.201 59 E C 1.164 177.876 176.600 0.186 0.000 1.016 59 E CA 1.422 57.886 56.400 0.107 0.000 0.818 59 E CB -0.088 29.677 29.700 0.108 0.000 0.749 59 E HN 0.832 nan 8.360 nan 0.000 0.453 60 W N 1.428 122.718 121.300 -0.018 0.000 2.374 60 W HA -0.204 4.456 4.660 0.001 0.000 0.288 60 W C 1.987 178.489 176.519 -0.029 0.000 1.218 60 W CA 1.304 58.636 57.345 -0.021 0.000 1.245 60 W CB 0.053 29.501 29.460 -0.019 0.000 1.126 60 W HN 0.237 nan 8.180 nan 0.000 0.545 61 E N 0.467 120.615 120.200 -0.087 0.000 2.072 61 E HA -0.189 4.161 4.350 0.001 0.000 0.191 61 E C 2.289 178.764 176.600 -0.208 0.000 0.985 61 E CA 1.521 57.787 56.400 -0.224 0.000 0.801 61 E CB -0.317 29.315 29.700 -0.113 0.000 0.750 61 E HN 0.188 nan 8.360 nan 0.000 0.452 62 A N 0.999 123.758 122.820 -0.102 0.000 1.873 62 A HA -0.116 4.204 4.320 0.001 0.000 0.215 62 A C 2.202 179.743 177.584 -0.072 0.000 1.186 62 A CA 1.023 53.018 52.037 -0.070 0.000 0.616 62 A CB -0.696 18.291 19.000 -0.023 0.000 0.823 62 A HN 0.294 nan 8.150 nan 0.000 0.442 63 L N -0.774 120.424 121.223 -0.041 0.000 2.012 63 L HA -0.298 4.042 4.340 0.001 0.000 0.210 63 L C 2.947 179.723 176.870 -0.156 0.000 1.073 63 L CA 1.885 56.719 54.840 -0.009 0.000 0.748 63 L CB -0.673 41.494 42.059 0.180 0.000 0.891 63 L HN 0.486 nan 8.230 nan 0.000 0.431 64 Q N -0.536 119.002 119.800 -0.437 0.000 2.135 64 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 64 Q C 2.402 178.224 176.000 -0.296 0.000 0.981 64 Q CA 1.630 57.118 55.803 -0.525 0.000 0.856 64 Q CB -0.278 27.962 28.738 -0.829 0.000 0.902 64 Q HN 0.586 nan 8.270 nan 0.000 0.425 65 A N 0.680 123.363 122.820 -0.228 0.000 1.933 65 A HA -0.169 4.152 4.320 0.001 0.000 0.218 65 A C 2.018 179.586 177.584 -0.027 0.000 1.175 65 A CA 1.101 53.059 52.037 -0.132 0.000 0.628 65 A CB -0.605 18.341 19.000 -0.089 0.000 0.814 65 A HN 0.306 nan 8.150 nan 0.000 0.444 66 L N -1.004 120.214 121.223 -0.007 0.000 2.093 66 L HA -0.139 4.202 4.340 0.001 0.000 0.208 66 L C 2.746 179.665 176.870 0.081 0.000 1.085 66 L CA 1.655 56.537 54.840 0.070 0.000 0.755 66 L CB -0.661 41.432 42.059 0.056 0.000 0.904 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 T N -0.771 113.789 114.554 0.010 0.000 2.777 67 T HA -0.130 4.220 4.350 0.001 0.000 0.266 67 T C 2.000 176.722 174.700 0.036 0.000 1.040 67 T CA 1.133 63.247 62.100 0.023 0.000 1.141 67 T CB -0.066 68.748 68.868 -0.091 0.000 0.868 67 T HN 0.041 nan 8.240 nan 0.000 0.444 68 V N 1.774 121.673 119.914 -0.026 0.000 2.295 68 V HA -0.132 3.989 4.120 0.001 0.000 0.246 68 V C 2.417 178.580 176.094 0.115 0.000 1.049 68 V CA 1.410 63.718 62.300 0.014 0.000 1.024 68 V CB -0.723 31.048 31.823 -0.087 0.000 0.648 68 V HN 0.349 nan 8.190 nan 0.000 0.447 69 L N 0.416 121.738 121.223 0.165 0.000 2.013 69 L HA -0.229 4.112 4.340 0.001 0.000 0.212 69 L C 2.363 179.402 176.870 0.282 0.000 1.073 69 L CA 2.085 57.095 54.840 0.283 0.000 0.753 69 L CB -0.822 41.468 42.059 0.385 0.000 0.890 69 L HN 0.401 nan 8.230 nan 0.000 0.432 70 E N -0.533 119.825 120.200 0.264 0.000 2.051 70 E HA -0.234 4.117 4.350 0.001 0.000 0.192 70 E C 2.181 178.901 176.600 0.199 0.000 0.991 70 E CA 1.192 57.755 56.400 0.270 0.000 0.799 70 E CB -0.349 29.492 29.700 0.236 0.000 0.748 70 E HN 0.683 nan 8.360 nan 0.000 0.449 71 A N 1.117 124.046 122.820 0.181 0.000 1.908 71 A HA -0.164 4.156 4.320 0.001 0.000 0.218 71 A C 1.660 179.251 177.584 0.013 0.000 1.181 71 A CA 0.852 52.981 52.037 0.154 0.000 0.627 71 A CB -0.766 18.370 19.000 0.227 0.000 0.818 71 A HN 0.310 nan 8.150 nan 0.000 0.445 75 N N 0.141 118.799 118.700 -0.070 0.000 2.368 75 N HA 0.063 4.803 4.740 0.001 0.000 0.178 75 N C 0.668 176.065 175.510 -0.188 0.000 1.076 75 N CA 0.772 53.752 53.050 -0.116 0.000 0.889 75 N CB 0.693 39.115 38.487 -0.109 0.000 1.040 75 N HN 0.125 nan 8.380 nan 0.000 0.463 76 C N 1.169 120.300 119.300 -0.282 0.000 2.780 76 C HA 0.408 4.868 4.460 0.001 0.000 0.287 76 C C 1.411 176.246 174.990 -0.259 0.000 1.288 76 C CA -0.537 58.300 59.018 -0.302 0.000 1.713 76 C CB -0.997 26.442 27.740 -0.501 0.000 1.955 76 C HN 0.501 nan 8.230 nan 0.000 0.613 77 G N 1.560 110.162 108.800 -0.329 0.000 2.749 77 G HA2 -0.228 3.733 3.960 0.001 0.000 0.242 77 G HA3 -0.228 3.733 3.960 0.001 0.000 0.242 77 G C 0.780 175.235 174.900 -0.741 0.000 1.364 77 G CA -0.133 44.712 45.100 -0.426 0.000 0.888 77 G HN 0.248 nan 8.290 nan 0.000 0.566 78 R N 0.772 121.027 120.500 -0.408 0.000 2.105 78 R HA -0.120 4.221 4.340 0.001 0.000 0.239 78 R C 2.804 178.997 176.300 -0.179 0.000 1.135 78 R CA 2.118 58.085 56.100 -0.222 0.000 0.967 78 R CB -0.818 29.447 30.300 -0.059 0.000 0.861 78 R HN 0.822 nan 8.270 nan 0.000 0.442 79 R N -0.800 119.604 120.500 -0.160 0.000 2.127 79 R HA -0.124 4.217 4.340 0.001 0.000 0.238 79 R C 2.072 178.302 176.300 -0.116 0.000 1.134 79 R CA 1.565 57.595 56.100 -0.116 0.000 0.975 79 R CB -0.798 29.446 30.300 -0.094 0.000 0.865 79 R HN 0.175 nan 8.270 nan 0.000 0.447 80 F N 1.875 121.651 119.950 -0.290 0.000 2.149 80 F HA 0.012 4.540 4.527 0.001 0.000 0.294 80 F C 2.037 177.704 175.800 -0.221 0.000 1.095 80 F CA 1.278 59.117 58.000 -0.268 0.000 1.276 80 F CB -0.233 38.593 39.000 -0.290 0.000 1.023 80 F HN 0.003 nan 8.300 nan 0.000 0.480 81 H N -0.398 118.569 119.070 -0.171 0.000 2.390 81 H HA -0.186 4.371 4.556 0.001 0.000 0.298 81 H C 1.846 176.966 175.328 -0.347 0.000 1.106 81 H CA 1.543 57.411 56.048 -0.300 0.000 1.297 81 H CB -0.482 29.171 29.762 -0.182 0.000 1.375 81 H HN 0.436 nan 8.280 nan 0.000 0.509 82 N N 0.124 118.734 118.700 -0.151 0.000 2.166 82 N HA -0.135 4.606 4.740 0.001 0.000 0.186 82 N C 1.580 176.946 175.510 -0.240 0.000 1.019 82 N CA 0.704 53.653 53.050 -0.169 0.000 0.856 82 N CB 0.176 38.585 38.487 -0.130 0.000 0.993 82 N HN 0.365 nan 8.380 nan 0.000 0.426 83 E N 0.565 120.556 120.200 -0.348 0.000 2.112 83 E HA -0.045 4.305 4.350 0.001 0.000 0.190 83 E C 2.188 178.511 176.600 -0.462 0.000 0.979 83 E CA 0.477 56.650 56.400 -0.378 0.000 0.814 83 E CB -0.321 29.117 29.700 -0.437 0.000 0.762 83 E HN 0.182 nan 8.360 nan 0.000 0.460 84 V N 1.010 120.508 119.914 -0.694 0.000 2.515 84 V HA -0.126 3.995 4.120 0.001 0.000 0.250 84 V C 2.056 178.033 176.094 -0.195 0.000 1.058 84 V CA 1.794 63.685 62.300 -0.683 0.000 1.064 84 V CB -0.776 30.511 31.823 -0.892 0.000 0.675 84 V HN 0.294 nan 8.190 nan 0.000 0.461 85 G N 0.084 108.739 108.800 -0.242 0.000 3.234 85 G HA2 0.009 3.970 3.960 0.001 0.000 0.221 85 G HA3 0.009 3.970 3.960 0.001 0.000 0.221 85 G C 0.438 175.221 174.900 -0.195 0.000 1.229 85 G CA -0.089 44.908 45.100 -0.171 0.000 0.909 85 G HN 0.430 nan 8.290 nan 0.000 0.510 86 K N -0.493 119.832 120.400 -0.124 0.000 2.259 86 K HA 0.408 4.728 4.320 0.001 0.000 0.252 86 K C 0.045 176.635 176.600 -0.016 0.000 0.936 86 K CA -1.037 55.160 56.287 -0.151 0.000 0.810 86 K CB 1.528 33.984 32.500 -0.074 0.000 1.143 86 K HN -0.093 nan 8.250 nan 0.000 0.427 87 F N 1.347 121.330 119.950 0.055 0.000 2.202 87 F HA -0.130 4.398 4.527 0.001 0.000 0.301 87 F C 2.349 178.170 175.800 0.036 0.000 1.082 87 F CA 1.156 59.180 58.000 0.040 0.000 1.313 87 F CB -0.390 38.623 39.000 0.021 0.000 1.024 87 F HN 0.598 nan 8.300 nan 0.000 0.495 88 R N -0.662 119.967 120.500 0.216 0.000 2.117 88 R HA -0.241 4.100 4.340 0.001 0.000 0.243 88 R C 2.232 178.629 176.300 0.161 0.000 1.143 88 R CA 1.813 58.003 56.100 0.150 0.000 0.968 88 R CB -0.531 29.837 30.300 0.113 0.000 0.863 88 R HN 0.342 nan 8.270 nan 0.000 0.444 89 F N 0.432 120.410 119.950 0.046 0.000 2.243 89 F HA 0.072 4.599 4.527 0.001 0.000 0.287 89 F C 1.798 177.650 175.800 0.086 0.000 1.067 89 F CA 0.691 58.716 58.000 0.042 0.000 1.304 89 F CB -0.372 38.619 39.000 -0.015 0.000 1.087 89 F HN -0.112 nan 8.300 nan 0.000 0.513 90 L N 0.790 122.036 121.223 0.039 0.000 2.081 90 L HA -0.305 4.036 4.340 0.001 0.000 0.212 90 L C 2.062 178.890 176.870 -0.069 0.000 1.080 90 L CA 1.440 56.282 54.840 0.004 0.000 0.754 90 L CB -1.030 41.185 42.059 0.261 0.000 0.893 90 L HN 0.222 nan 8.230 nan 0.000 0.433 91 N N -0.271 118.417 118.700 -0.019 0.000 2.289 91 N HA -0.161 4.579 4.740 0.001 0.000 0.184 91 N C 1.734 177.130 175.510 -0.189 0.000 1.016 91 N CA 0.966 53.954 53.050 -0.104 0.000 0.872 91 N CB -0.157 38.283 38.487 -0.078 0.000 0.973 91 N HN 0.386 nan 8.380 nan 0.000 0.433 92 E N 0.622 120.698 120.200 -0.208 0.000 2.152 92 E HA 0.004 4.354 4.350 0.001 0.000 0.192 92 E C 2.129 178.596 176.600 -0.222 0.000 0.983 92 E CA 0.273 56.552 56.400 -0.201 0.000 0.818 92 E CB -0.131 29.460 29.700 -0.181 0.000 0.758 92 E HN 0.415 nan 8.360 nan 0.000 0.467 93 L N 0.318 121.367 121.223 -0.290 0.000 2.156 93 L HA -0.023 4.318 4.340 0.001 0.000 0.208 93 L C 2.427 179.222 176.870 -0.125 0.000 1.095 93 L CA 0.563 55.285 54.840 -0.195 0.000 0.770 93 L CB -0.287 41.659 42.059 -0.188 0.000 0.914 93 L HN 0.062 nan 8.230 nan 0.000 0.439 94 I N -0.029 120.456 120.570 -0.141 0.000 2.394 94 I HA -0.259 3.911 4.170 0.001 0.000 0.251 94 I C 2.334 178.342 176.117 -0.182 0.000 1.136 94 I CA 1.243 62.462 61.300 -0.135 0.000 1.425 94 I CB -0.164 37.741 38.000 -0.159 0.000 1.079 94 I HN 0.200 nan 8.210 nan 0.000 0.425 95 K N 0.252 120.498 120.400 -0.257 0.000 2.148 95 K HA -0.093 4.228 4.320 0.001 0.000 0.204 95 K C 2.003 178.580 176.600 -0.039 0.000 1.050 95 K CA 0.940 57.087 56.287 -0.233 0.000 0.942 95 K CB -0.093 32.275 32.500 -0.220 0.000 0.724 95 K HN 0.141 nan 8.250 nan 0.000 0.446 96 V N 1.047 120.929 119.914 -0.054 0.000 2.427 96 V HA -0.173 3.948 4.120 0.001 0.000 0.248 96 V C 2.072 178.166 176.094 0.001 0.000 1.051 96 V CA 1.783 64.071 62.300 -0.019 0.000 1.048 96 V CB -0.098 31.705 31.823 -0.033 0.000 0.666 96 V HN 0.275 nan 8.190 nan 0.000 0.456 97 V N -3.906 116.005 119.914 -0.005 0.000 3.644 97 V HA 0.291 4.412 4.120 0.001 0.000 0.267 97 V C 0.865 176.975 176.094 0.028 0.000 1.277 97 V CA 0.019 62.324 62.300 0.008 0.000 1.096 97 V CB 0.167 31.990 31.823 0.000 0.000 0.828 97 V HN 0.342 nan 8.190 nan 0.000 0.446 98 S N 2.486 118.219 115.700 0.056 0.000 2.523 98 S HA 0.410 4.881 4.470 0.001 0.000 0.275 98 S C -1.688 172.984 174.600 0.120 0.000 1.281 98 S CA -0.413 57.853 58.200 0.110 0.000 1.050 98 S CB 1.471 64.804 63.200 0.221 0.000 0.937 98 S HN 0.284 nan 8.310 nan 0.000 0.492 99 P HA -0.048 nan 4.420 nan 0.000 0.218 99 P C 0.799 178.108 177.300 0.015 0.000 1.149 99 P CA 0.965 64.086 63.100 0.035 0.000 0.817 99 P CB 0.148 31.855 31.700 0.013 0.000 0.785 100 K N -2.410 117.998 120.400 0.014 0.000 2.442 100 K HA -0.098 4.222 4.320 0.001 0.000 0.198 100 K C 0.878 177.270 176.600 -0.348 0.000 1.042 100 K CA 1.160 57.355 56.287 -0.155 0.000 0.958 100 K CB -0.191 32.193 32.500 -0.193 0.000 0.766 100 K HN 0.300 nan 8.250 nan 0.000 0.474 101 Y N -0.860 119.432 120.300 -0.013 0.000 2.797 101 Y HA 0.168 4.719 4.550 0.001 0.000 0.120 101 Y C 1.618 177.512 175.900 -0.009 0.000 0.876 101 Y CA -0.417 57.677 58.100 -0.011 0.000 1.835 101 Y CB 0.086 38.539 38.460 -0.013 0.000 1.190 101 Y HN -0.276 nan 8.280 nan 0.000 0.295 102 L N -0.094 121.243 121.223 0.190 0.000 2.590 102 L HA 0.251 4.592 4.340 0.001 0.000 0.227 102 L C 2.222 179.126 176.870 0.056 0.000 1.099 102 L CA 0.594 55.486 54.840 0.088 0.000 0.872 102 L CB -0.636 41.461 42.059 0.062 0.000 1.088 102 L HN 0.578 nan 8.230 nan 0.000 0.479 103 G N 1.059 109.899 108.800 0.067 0.000 2.649 103 G HA2 -0.342 3.618 3.960 0.001 0.000 0.220 103 G HA3 -0.342 3.618 3.960 0.001 0.000 0.220 103 G C 1.050 175.965 174.900 0.025 0.000 1.189 103 G CA 1.439 46.563 45.100 0.041 0.000 0.777 103 G HN 0.333 nan 8.290 nan 0.000 0.602 104 D N 0.194 120.606 120.400 0.021 0.000 2.354 104 D HA -0.044 4.597 4.640 0.001 0.000 0.216 104 D C 2.139 178.445 176.300 0.010 0.000 0.970 104 D CA 0.682 54.689 54.000 0.011 0.000 0.905 104 D CB -0.058 40.745 40.800 0.004 0.000 0.903 104 D HN 0.362 nan 8.370 nan 0.000 0.508 105 R N -0.189 120.319 120.500 0.013 0.000 2.577 105 R HA 0.238 4.579 4.340 0.001 0.000 0.344 105 R C -0.464 175.843 176.300 0.011 0.000 1.037 105 R CA -0.124 55.983 56.100 0.011 0.000 1.102 105 R CB 1.455 31.761 30.300 0.010 0.000 1.313 105 R HN -0.094 nan 8.270 nan 0.000 0.561 106 V N 0.836 120.758 119.914 0.013 0.000 2.581 106 V HA 0.190 4.311 4.120 0.001 0.000 0.303 106 V C 0.401 176.504 176.094 0.015 0.000 1.041 106 V CA -0.826 61.482 62.300 0.013 0.000 0.907 106 V CB 1.918 33.748 31.823 0.012 0.000 0.994 106 V HN 0.221 nan 8.190 nan 0.000 0.442 107 S N 2.937 118.648 115.700 0.018 0.000 2.552 107 S HA 0.007 4.477 4.470 0.001 0.000 0.289 107 S C 1.155 175.768 174.600 0.020 0.000 1.304 107 S CA -0.095 58.119 58.200 0.022 0.000 1.063 107 S CB 0.556 63.775 63.200 0.033 0.000 0.848 107 S HN 0.737 nan 8.310 nan 0.000 0.499 108 E N 3.716 123.927 120.200 0.018 0.000 2.153 108 E HA -0.125 4.226 4.350 0.001 0.000 0.194 108 E C 1.749 178.361 176.600 0.020 0.000 0.988 108 E CA 1.062 57.471 56.400 0.016 0.000 0.811 108 E CB -0.201 29.507 29.700 0.013 0.000 0.746 108 E HN 0.785 nan 8.360 nan 0.000 0.466 109 K N 0.574 120.990 120.400 0.027 0.000 2.057 109 K HA -0.094 4.227 4.320 0.001 0.000 0.207 109 K C 2.120 178.742 176.600 0.037 0.000 1.049 109 K CA 0.937 57.245 56.287 0.035 0.000 0.931 109 K CB 0.110 32.638 32.500 0.047 0.000 0.714 109 K HN -0.080 nan 8.250 nan 0.000 0.440 110 V N 1.586 121.521 119.914 0.036 0.000 2.307 110 V HA -0.244 3.877 4.120 0.001 0.000 0.245 110 V C 2.084 178.189 176.094 0.018 0.000 1.045 110 V CA 1.755 64.073 62.300 0.031 0.000 1.024 110 V CB -0.338 31.500 31.823 0.026 0.000 0.651 110 V HN 0.329 nan 8.190 nan 0.000 0.449 111 K N -0.409 120.000 120.400 0.014 0.000 2.103 111 K HA -0.165 4.156 4.320 0.001 0.000 0.207 111 K C 2.211 178.815 176.600 0.007 0.000 1.048 111 K CA 1.884 58.176 56.287 0.008 0.000 0.930 111 K CB -0.420 32.086 32.500 0.010 0.000 0.716 111 K HN 0.454 nan 8.250 nan 0.000 0.444 112 T N 1.095 115.656 114.554 0.011 0.000 2.777 112 T HA -0.133 4.217 4.350 0.001 0.000 0.266 112 T C 1.784 176.487 174.700 0.005 0.000 1.040 112 T CA 1.415 63.521 62.100 0.011 0.000 1.141 112 T CB -0.065 68.812 68.868 0.015 0.000 0.868 112 T HN 0.090 nan 8.240 nan 0.000 0.444 113 K N 1.342 121.746 120.400 0.008 0.000 2.057 113 K HA -0.013 4.308 4.320 0.001 0.000 0.207 113 K C 2.044 178.620 176.600 -0.040 0.000 1.049 113 K CA 1.073 57.359 56.287 -0.001 0.000 0.931 113 K CB -0.903 31.611 32.500 0.023 0.000 0.714 113 K HN 0.170 nan 8.250 nan 0.000 0.440 114 V N 1.284 121.178 119.914 -0.033 0.000 2.332 114 V HA -0.263 3.857 4.120 0.001 0.000 0.248 114 V C 2.273 178.310 176.094 -0.095 0.000 1.055 114 V CA 1.626 63.887 62.300 -0.065 0.000 1.038 114 V CB -0.499 31.306 31.823 -0.031 0.000 0.651 114 V HN 0.271 nan 8.190 nan 0.000 0.450 115 I N 0.071 120.622 120.570 -0.032 0.000 2.226 115 I HA -0.189 3.981 4.170 0.001 0.000 0.245 115 I C 2.542 178.649 176.117 -0.017 0.000 1.100 115 I CA 1.520 62.832 61.300 0.020 0.000 1.374 115 I CB -1.313 36.718 38.000 0.051 0.000 1.057 115 I HN 0.475 nan 8.210 nan 0.000 0.413 116 E N 0.782 120.956 120.200 -0.043 0.000 2.058 116 E HA -0.214 4.137 4.350 0.001 0.000 0.194 116 E C 2.413 178.895 176.600 -0.197 0.000 0.997 116 E CA 1.127 57.498 56.400 -0.049 0.000 0.801 116 E CB -0.206 29.476 29.700 -0.030 0.000 0.746 116 E HN 0.422 nan 8.360 nan 0.000 0.450 117 L N 0.404 121.416 121.223 -0.351 0.000 1.989 117 L HA -0.235 4.106 4.340 0.001 0.000 0.211 117 L C 2.523 178.648 176.870 -1.242 0.000 1.071 117 L CA 0.641 54.988 54.840 -0.820 0.000 0.749 117 L CB -0.489 41.066 42.059 -0.840 0.000 0.890 117 L HN 0.172 nan 8.230 nan 0.000 0.431 118 L N -0.784 119.954 121.223 -0.808 0.000 1.990 118 L HA -0.301 4.039 4.340 0.001 0.000 0.213 118 L C 2.486 179.151 176.870 -0.341 0.000 1.072 118 L CA 1.963 56.542 54.840 -0.435 0.000 0.755 118 L CB -1.235 40.795 42.059 -0.048 0.000 0.889 118 L HN 0.229 nan 8.230 nan 0.000 0.432 119 Y N 0.367 120.347 120.300 -0.535 0.000 2.145 119 Y HA -0.271 4.279 4.550 0.001 0.000 0.286 119 Y C 2.888 178.565 175.900 -0.373 0.000 1.145 119 Y CA 1.747 59.428 58.100 -0.698 0.000 1.148 119 Y CB -0.641 37.493 38.460 -0.544 0.000 0.981 119 Y HN 0.389 nan 8.280 nan 0.000 0.507 120 S N -0.755 114.699 115.700 -0.410 0.000 2.400 120 S HA -0.218 4.253 4.470 0.001 0.000 0.232 120 S C 1.845 176.352 174.600 -0.155 0.000 1.025 120 S CA 1.251 59.245 58.200 -0.343 0.000 0.993 120 S CB -1.124 61.963 63.200 -0.189 0.000 0.808 120 S HN 0.588 nan 8.310 nan 0.000 0.478 121 W N 3.370 124.549 121.300 -0.201 0.000 2.402 121 W HA 0.129 4.790 4.660 0.001 0.000 0.286 121 W C 1.887 178.281 176.519 -0.208 0.000 1.221 121 W CA 0.602 57.846 57.345 -0.170 0.000 1.257 121 W CB -1.834 27.567 29.460 -0.098 0.000 1.120 121 W HN 0.488 nan 8.180 nan 0.000 0.551 125 L N 1.180 122.353 121.223 -0.083 0.000 2.506 125 L HA 0.443 4.783 4.340 0.001 0.000 0.247 125 L C -2.134 174.693 176.870 -0.072 0.000 1.141 125 L CA -1.127 53.644 54.840 -0.115 0.000 0.973 125 L CB 1.138 43.077 42.059 -0.200 0.000 1.319 125 L HN -0.026 nan 8.230 nan 0.000 0.455 126 P HA -0.177 nan 4.420 nan 0.000 0.221 126 P C 1.322 178.603 177.300 -0.032 0.000 1.145 126 P CA 0.927 64.007 63.100 -0.032 0.000 0.795 126 P CB 0.395 32.081 31.700 -0.023 0.000 0.775 127 E N -0.156 120.018 120.200 -0.043 0.000 2.347 127 E HA -0.095 4.255 4.350 0.001 0.000 0.196 127 E C 0.076 176.643 176.600 -0.055 0.000 1.008 127 E CA 0.525 56.900 56.400 -0.041 0.000 0.852 127 E CB 0.085 29.763 29.700 -0.037 0.000 0.783 127 E HN 0.177 nan 8.360 nan 0.000 0.505 128 E N 0.040 120.199 120.200 -0.069 0.000 2.261 128 E HA 0.172 4.522 4.350 0.001 0.000 0.239 128 E C 0.101 176.663 176.600 -0.063 0.000 0.991 128 E CA -0.131 56.218 56.400 -0.085 0.000 0.847 128 E CB 1.246 30.877 29.700 -0.116 0.000 1.223 128 E HN 0.200 nan 8.360 nan 0.000 0.446 129 A N 2.760 125.547 122.820 -0.055 0.000 1.972 129 A HA -0.212 4.109 4.320 0.001 0.000 0.219 129 A C 1.875 179.442 177.584 -0.028 0.000 1.169 129 A CA 1.282 53.304 52.037 -0.024 0.000 0.635 129 A CB -0.062 18.935 19.000 -0.006 0.000 0.810 129 A HN 0.299 nan 8.150 nan 0.000 0.446 130 K N -0.380 119.948 120.400 -0.119 0.000 2.211 130 K HA 0.024 4.345 4.320 0.001 0.000 0.203 130 K C 1.600 178.197 176.600 -0.005 0.000 1.050 130 K CA 1.158 57.322 56.287 -0.205 0.000 0.945 130 K CB -0.288 31.768 32.500 -0.741 0.000 0.732 130 K HN 0.556 nan 8.250 nan 0.000 0.451 131 I N 1.367 121.945 120.570 0.012 0.000 2.252 131 I HA -0.283 3.888 4.170 0.001 0.000 0.245 131 I C 2.046 178.233 176.117 0.117 0.000 1.102 131 I CA 1.335 62.711 61.300 0.127 0.000 1.385 131 I CB -0.216 37.877 38.000 0.155 0.000 1.064 131 I HN 0.130 nan 8.210 nan 0.000 0.414 132 K N 0.662 121.073 120.400 0.018 0.000 2.057 132 K HA -0.171 4.150 4.320 0.001 0.000 0.207 132 K C 1.721 178.206 176.600 -0.191 0.000 1.049 132 K CA 1.498 57.696 56.287 -0.148 0.000 0.931 132 K CB -0.216 32.182 32.500 -0.170 0.000 0.714 132 K HN 0.298 nan 8.250 nan 0.000 0.440 133 D N 0.962 121.395 120.400 0.055 0.000 2.104 133 D HA -0.165 4.476 4.640 0.001 0.000 0.194 133 D C 1.936 178.363 176.300 0.213 0.000 0.994 133 D CA 1.459 55.579 54.000 0.199 0.000 0.830 133 D CB -0.257 40.757 40.800 0.356 0.000 0.959 133 D HN 0.196 nan 8.370 nan 0.000 0.452 134 A N 0.403 123.400 122.820 0.296 0.000 1.908 134 A HA -0.245 4.076 4.320 0.001 0.000 0.218 134 A C 2.227 179.915 177.584 0.173 0.000 1.181 134 A CA 1.466 53.648 52.037 0.240 0.000 0.627 134 A CB -1.098 18.082 19.000 0.301 0.000 0.818 134 A HN 0.315 nan 8.150 nan 0.000 0.445 135 Y N 0.617 120.948 120.300 0.052 0.000 2.145 135 Y HA -0.112 4.438 4.550 0.001 0.000 0.286 135 Y C 1.545 177.506 175.900 0.102 0.000 1.145 135 Y CA 1.336 59.462 58.100 0.043 0.000 1.148 135 Y CB -0.714 37.756 38.460 0.016 0.000 0.981 135 Y HN 0.522 nan 8.280 nan 0.000 0.507 139 K N 0.966 121.228 120.400 -0.231 0.000 2.025 139 K HA -0.094 4.227 4.320 0.001 0.000 0.207 139 K C 1.882 178.422 176.600 -0.099 0.000 1.049 139 K CA 1.369 57.543 56.287 -0.189 0.000 0.933 139 K CB -0.021 32.354 32.500 -0.208 0.000 0.714 139 K HN 0.170 nan 8.250 nan 0.000 0.438 140 R N 1.497 121.955 120.500 -0.070 0.000 2.094 140 R HA -0.168 4.173 4.340 0.001 0.000 0.239 140 R C 2.097 178.374 176.300 -0.038 0.000 1.137 140 R CA 1.568 57.642 56.100 -0.043 0.000 0.943 140 R CB -0.041 30.244 30.300 -0.024 0.000 0.850 140 R HN 0.232 nan 8.270 nan 0.000 0.433 141 Q N -0.806 118.972 119.800 -0.036 0.000 2.500 141 Q HA -0.044 4.296 4.340 0.001 0.000 0.213 141 Q C 0.930 176.913 176.000 -0.029 0.000 0.974 141 Q CA 1.093 56.882 55.803 -0.024 0.000 0.918 141 Q CB 0.413 29.144 28.738 -0.012 0.000 0.980 141 Q HN 0.772 nan 8.270 nan 0.000 0.505 142 G N 0.711 109.485 108.800 -0.044 0.000 2.159 142 G HA2 -0.289 3.672 3.960 0.001 0.000 0.256 142 G HA3 -0.289 3.672 3.960 0.001 0.000 0.256 142 G C 0.823 175.698 174.900 -0.041 0.000 0.977 142 G CA 0.492 45.566 45.100 -0.042 0.000 0.652 142 G HN 0.412 nan 8.290 nan 0.000 0.531 143 I N -0.271 120.273 120.570 -0.043 0.000 2.315 143 I HA -0.018 4.153 4.170 0.001 0.000 0.248 143 I C 0.996 177.086 176.117 -0.046 0.000 1.117 143 I CA 1.089 62.369 61.300 -0.033 0.000 1.404 143 I CB -0.065 37.919 38.000 -0.026 0.000 1.071 143 I HN 0.085 nan 8.210 nan 0.000 0.419 144 V N 1.899 121.764 119.914 -0.082 0.000 2.313 144 V HA 0.134 4.255 4.120 0.001 0.000 0.278 144 V C 0.705 176.743 176.094 -0.093 0.000 1.017 144 V CA -0.358 61.886 62.300 -0.092 0.000 0.823 144 V CB 1.191 32.913 31.823 -0.168 0.000 1.010 144 V HN 0.256 nan 8.190 nan 0.000 0.443 145 Q N 2.562 122.326 119.800 -0.060 0.000 2.230 145 Q HA 0.047 4.388 4.340 0.001 0.000 0.202 145 Q C 0.606 176.575 176.000 -0.052 0.000 0.963 145 Q CA 1.029 56.801 55.803 -0.051 0.000 0.866 145 Q CB 0.421 29.138 28.738 -0.035 0.000 0.931 145 Q HN 0.847 nan 8.270 nan 0.000 0.452 146 S N -0.390 115.276 115.700 -0.056 0.000 2.558 146 S HA 0.171 4.642 4.470 0.001 0.000 0.277 146 S C -1.528 173.021 174.600 -0.084 0.000 1.143 146 S CA -1.218 56.948 58.200 -0.057 0.000 0.865 146 S CB 1.429 64.603 63.200 -0.044 0.000 1.102 146 S HN -0.040 nan 8.310 nan 0.000 0.454 147 D N 3.599 123.922 120.400 -0.129 0.000 2.583 147 D HA 0.224 4.864 4.640 0.001 0.000 0.232 147 D C -1.655 174.460 176.300 -0.309 0.000 1.128 147 D CA 0.190 53.971 54.000 -0.365 0.000 0.859 147 D CB 0.226 40.678 40.800 -0.581 0.000 1.169 147 D HN 0.491 nan 8.370 nan 0.000 0.481 148 P HA 0.359 nan 4.420 nan 0.000 0.278 148 P C -2.737 174.528 177.300 -0.058 0.000 1.258 148 P CA -1.435 61.590 63.100 -0.124 0.000 0.811 148 P CB 0.265 31.933 31.700 -0.053 0.000 1.063 149 P HA 0.421 nan 4.420 nan 0.000 0.281 149 P C -0.492 176.851 177.300 0.071 0.000 1.249 149 P CA -0.256 62.871 63.100 0.046 0.000 0.810 149 P CB 0.480 32.198 31.700 0.029 0.000 1.008 150 I N -1.822 118.803 120.570 0.091 0.000 2.969 150 I HA 0.681 4.852 4.170 0.001 0.000 0.307 150 I C -2.743 173.405 176.117 0.051 0.000 1.149 150 I CA -3.124 58.220 61.300 0.075 0.000 1.008 150 I CB 1.547 39.604 38.000 0.094 0.000 1.232 150 I HN 0.070 nan 8.210 nan 0.000 0.435 151 P HA 0.317 nan 4.420 nan 0.000 0.269 151 P C -0.821 176.498 177.300 0.032 0.000 1.209 151 P CA -0.264 62.859 63.100 0.038 0.000 0.776 151 P CB 0.895 32.621 31.700 0.043 0.000 0.876 152 V N -1.261 118.670 119.914 0.029 0.000 3.040 152 V HA 0.919 5.039 4.120 0.001 0.000 0.312 152 V C -1.259 174.846 176.094 0.019 0.000 1.115 152 V CA -0.963 61.350 62.300 0.022 0.000 0.998 152 V CB 2.563 34.398 31.823 0.020 0.000 1.042 152 V HN 0.659 nan 8.190 nan 0.000 0.433 153 D N 0.823 121.232 120.400 0.014 0.000 2.623 153 D HA 0.420 5.061 4.640 0.001 0.000 0.241 153 D C 0.657 176.961 176.300 0.007 0.000 1.241 153 D CA -0.863 53.144 54.000 0.011 0.000 0.788 153 D CB 1.432 42.240 40.800 0.012 0.000 1.413 153 D HN 0.280 nan 8.370 nan 0.000 0.429 154 R N 0.124 120.626 120.500 0.004 0.000 2.140 154 R HA -0.158 4.183 4.340 0.001 0.000 0.250 154 R C 1.965 178.266 176.300 0.002 0.000 1.150 154 R CA 2.468 58.569 56.100 0.002 0.000 0.966 154 R CB -1.753 28.547 30.300 0.000 0.000 0.869 154 R HN 0.848 nan 8.270 nan 0.000 0.445 155 T N -0.178 114.377 114.554 0.002 0.000 2.759 155 T HA -0.178 4.173 4.350 0.001 0.000 0.269 155 T C 1.860 176.561 174.700 0.002 0.000 1.042 155 T CA 1.134 63.236 62.100 0.003 0.000 1.140 155 T CB -0.375 68.497 68.868 0.007 0.000 0.864 155 T HN 0.134 nan 8.240 nan 0.000 0.455 156 L N 0.417 121.641 121.223 0.003 0.000 3.398 156 L HA -0.282 4.058 4.340 0.001 0.000 0.179 156 L C 0.897 177.760 176.870 -0.012 0.000 4.250 156 L CA 2.182 57.020 54.840 -0.003 0.000 0.729 156 L CB -1.131 40.925 42.059 -0.005 0.000 3.389 156 L HN 0.601 nan 8.230 nan 0.000 0.523 205 S N 0.000 115.702 115.700 0.003 0.000 2.498 205 S HA 0.000 4.471 4.470 0.001 0.000 0.327 205 S CA 0.000 58.203 58.200 0.005 0.000 1.107 205 S CB 0.000 63.200 63.200 0.001 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517