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 1yn9_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMFPARWHNY LQCGQVIKDS NLICFKTPLR PELFAYVTSE EDVWTAEQIV DATA SEQUENCE KQNPSIGAII DLTNTSKYYD GVHFLRAGLL YKKIQVPGQT LPPESIVQEF DATA SEQUENCE IDTVKEFTEK CPGMLVGVHC THGINRTGYM VCRYLMHTLG IAPQEAIDRF DATA SEQUENCE EKARGHKIER QNYVQDLLI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.243 175.328 -0.142 0.000 0.993 0 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 0 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 1 M N 0.994 120.595 119.600 0.001 0.000 2.619 1 M HA 0.366 4.848 4.480 0.004 0.000 0.297 1 M C -0.605 175.613 176.300 -0.137 0.000 1.229 1 M CA -0.853 54.401 55.300 -0.077 0.000 0.860 1 M CB 2.494 35.115 32.600 0.035 0.000 1.741 1 M HN 0.264 nan 8.290 nan 0.000 0.462 2 F N 1.968 121.857 119.950 -0.101 0.000 2.607 2 F HA 0.149 4.678 4.527 0.003 0.000 0.374 2 F C -1.550 174.225 175.800 -0.042 0.000 1.104 2 F CA -0.752 57.122 58.000 -0.211 0.000 1.296 2 F CB -0.242 38.672 39.000 -0.143 0.000 1.085 2 F HN 0.236 nan 8.300 nan 0.000 0.584 3 P HA 0.083 nan 4.420 nan 0.000 0.268 3 P C -0.849 176.637 177.300 0.310 0.000 1.208 3 P CA -0.445 62.778 63.100 0.205 0.000 0.777 3 P CB 0.381 32.127 31.700 0.078 0.000 0.875 4 A N 3.279 126.280 122.820 0.301 0.000 2.567 4 A HA -0.015 4.307 4.320 0.004 0.000 0.240 4 A C 1.013 178.862 177.584 0.440 0.000 1.053 4 A CA 0.282 52.504 52.037 0.308 0.000 0.755 4 A CB -0.827 18.315 19.000 0.237 0.000 0.978 4 A HN 0.699 nan 8.150 nan 0.000 0.507 5 R N 0.084 120.800 120.500 0.361 0.000 3.994 5 R HA -0.246 4.096 4.340 0.004 0.000 0.403 5 R C 0.886 177.502 176.300 0.528 0.000 1.126 5 R CA 1.523 57.835 56.100 0.353 0.000 1.143 5 R CB -2.008 28.444 30.300 0.254 0.000 1.695 5 R HN 0.930 nan 8.270 nan 0.000 0.555 6 W N 1.304 122.767 121.300 0.272 0.000 2.342 6 W HA -0.146 4.516 4.660 0.004 0.000 0.297 6 W C 1.934 178.432 176.519 -0.034 0.000 1.213 6 W CA 1.788 59.194 57.345 0.102 0.000 1.251 6 W CB -0.096 29.316 29.460 -0.079 0.000 1.136 6 W HN 0.254 nan 8.180 nan 0.000 0.526 7 H N -0.263 118.964 119.070 0.262 0.000 2.556 7 H HA 0.041 4.600 4.556 0.005 0.000 0.268 7 H C 0.812 176.061 175.328 -0.132 0.000 0.996 7 H CA 0.817 56.880 56.048 0.025 0.000 1.157 7 H CB -0.294 29.474 29.762 0.010 0.000 1.355 7 H HN 0.216 nan 8.280 nan 0.000 0.597 8 N N 0.027 118.645 118.700 -0.137 0.000 2.336 8 N HA 0.002 4.745 4.740 0.004 0.000 0.189 8 N C -0.686 174.307 175.510 -0.862 0.000 1.113 8 N CA 0.236 52.999 53.050 -0.479 0.000 0.858 8 N CB 0.354 38.474 38.487 -0.612 0.000 0.970 8 N HN 0.268 nan 8.380 nan 0.000 0.471 9 Y N -0.372 119.783 120.300 -0.241 0.000 2.499 9 Y HA 0.432 4.986 4.550 0.005 0.000 0.347 9 Y C 0.250 176.027 175.900 -0.206 0.000 0.987 9 Y CA -1.143 56.744 58.100 -0.355 0.000 1.044 9 Y CB 1.404 39.572 38.460 -0.487 0.000 1.245 9 Y HN -0.261 nan 8.280 nan 0.000 0.461 10 L N 2.566 123.947 121.223 0.263 0.000 2.543 10 L HA -0.064 4.278 4.340 0.004 0.000 0.285 10 L C 1.340 178.069 176.870 -0.235 0.000 1.236 10 L CA 0.410 55.249 54.840 -0.000 0.000 0.871 10 L CB 0.416 42.499 42.059 0.039 0.000 1.121 10 L HN 0.817 nan 8.230 nan 0.000 0.501 11 Q N 1.118 120.614 119.800 -0.507 0.000 2.061 11 Q HA -0.147 4.196 4.340 0.004 0.000 0.204 11 Q C 0.354 176.000 176.000 -0.590 0.000 0.984 11 Q CA 1.496 56.702 55.803 -0.995 0.000 0.846 11 Q CB 0.063 27.824 28.738 -1.628 0.000 0.902 11 Q HN 0.705 nan 8.270 nan 0.000 0.421 12 C N -0.666 118.451 119.300 -0.305 0.000 2.891 12 C HA 0.672 5.134 4.460 0.004 0.000 0.342 12 C C 0.443 175.450 174.990 0.028 0.000 1.126 12 C CA -0.818 58.212 59.018 0.020 0.000 1.322 12 C CB 0.958 28.747 27.740 0.081 0.000 1.763 12 C HN 0.523 nan 8.230 nan 0.000 0.491 13 G N 3.063 111.917 108.800 0.090 0.000 2.535 13 G HA2 0.506 4.469 3.960 0.004 0.000 0.282 13 G HA3 0.506 4.469 3.960 0.004 0.000 0.282 13 G C -0.682 174.241 174.900 0.037 0.000 1.350 13 G CA 0.017 45.127 45.100 0.016 0.000 1.039 13 G HN 0.809 nan 8.290 nan 0.000 0.509 14 Q N -1.194 118.607 119.800 0.002 0.000 2.199 14 Q HA 0.340 4.682 4.340 0.004 0.000 0.232 14 Q C 0.171 176.193 176.000 0.037 0.000 0.969 14 Q CA -0.876 54.938 55.803 0.018 0.000 0.925 14 Q CB 1.922 30.656 28.738 -0.006 0.000 1.198 14 Q HN 0.270 nan 8.270 nan 0.000 0.494 15 V N 1.745 121.689 119.914 0.049 0.000 2.763 15 V HA 0.035 4.157 4.120 0.004 0.000 0.306 15 V C 0.227 176.351 176.094 0.049 0.000 1.059 15 V CA 0.148 62.484 62.300 0.061 0.000 1.138 15 V CB 0.164 32.024 31.823 0.062 0.000 0.940 15 V HN 0.544 nan 8.190 nan 0.000 0.489 16 I N 6.548 127.158 120.570 0.068 0.000 2.634 16 I HA 0.187 4.359 4.170 0.004 0.000 0.284 16 I C 0.742 176.899 176.117 0.067 0.000 1.124 16 I CA 0.042 61.384 61.300 0.070 0.000 1.417 16 I CB 0.491 38.561 38.000 0.116 0.000 1.396 16 I HN 0.625 nan 8.210 nan 0.000 0.571 17 K N 5.991 126.424 120.400 0.054 0.000 2.484 17 K HA -0.081 4.241 4.320 0.004 0.000 0.280 17 K C -0.049 176.585 176.600 0.057 0.000 1.013 17 K CA 0.221 56.536 56.287 0.047 0.000 1.029 17 K CB 0.266 32.787 32.500 0.036 0.000 0.902 17 K HN 0.651 nan 8.250 nan 0.000 0.481 18 D N 0.889 121.319 120.400 0.050 0.000 2.945 18 D HA -0.173 4.469 4.640 0.004 0.000 0.225 18 D C -0.806 175.538 176.300 0.074 0.000 1.158 18 D CA 1.233 55.263 54.000 0.051 0.000 0.805 18 D CB -0.985 39.839 40.800 0.039 0.000 1.098 18 D HN 0.436 nan 8.370 nan 0.000 0.426 19 S N -0.449 115.303 115.700 0.087 0.000 2.618 19 S HA 0.459 4.931 4.470 0.004 0.000 0.277 19 S C 0.420 175.078 174.600 0.097 0.000 1.138 19 S CA -0.375 57.896 58.200 0.118 0.000 0.844 19 S CB 1.302 64.593 63.200 0.151 0.000 1.127 19 S HN 0.108 nan 8.310 nan 0.000 0.474 20 N N 2.189 120.947 118.700 0.098 0.000 2.270 20 N HA 0.180 4.922 4.740 0.004 0.000 0.198 20 N C -0.280 175.277 175.510 0.078 0.000 1.117 20 N CA -0.047 53.048 53.050 0.075 0.000 0.845 20 N CB -0.410 38.114 38.487 0.061 0.000 0.980 20 N HN 0.461 nan 8.380 nan 0.000 0.486 21 L N 0.956 122.236 121.223 0.095 0.000 2.326 21 L HA 0.452 4.795 4.340 0.004 0.000 0.278 21 L C -0.017 176.932 176.870 0.132 0.000 1.092 21 L CA -0.571 54.334 54.840 0.107 0.000 0.810 21 L CB 1.261 43.394 42.059 0.123 0.000 1.153 21 L HN 0.101 nan 8.230 nan 0.000 0.439 22 I N 2.058 122.725 120.570 0.163 0.000 2.582 22 I HA 0.452 4.624 4.170 0.004 0.000 0.292 22 I C -1.126 175.145 176.117 0.256 0.000 1.066 22 I CA -0.219 61.204 61.300 0.206 0.000 1.053 22 I CB 1.702 39.837 38.000 0.224 0.000 1.241 22 I HN 0.632 nan 8.210 nan 0.000 0.421 23 C N 7.026 126.463 119.300 0.229 0.000 2.456 23 C HA 0.821 5.284 4.460 0.004 0.000 0.325 23 C C -0.623 174.526 174.990 0.265 0.000 1.217 23 C CA -0.568 58.531 59.018 0.134 0.000 1.687 23 C CB 0.757 28.604 27.740 0.179 0.000 2.270 23 C HN 0.661 nan 8.230 nan 0.000 0.499 24 F N 0.086 120.186 119.950 0.251 0.000 2.711 24 F HA 0.676 5.205 4.527 0.004 0.000 0.313 24 F C -0.507 175.444 175.800 0.252 0.000 1.141 24 F CA -1.334 56.813 58.000 0.246 0.000 0.941 24 F CB 0.828 40.090 39.000 0.438 0.000 1.349 24 F HN 0.564 nan 8.300 nan 0.000 0.464 25 K N -0.193 120.421 120.400 0.357 0.000 2.107 25 K HA 0.414 4.736 4.320 0.004 0.000 0.251 25 K C -0.125 176.783 176.600 0.513 0.000 1.012 25 K CA -0.518 55.901 56.287 0.221 0.000 0.920 25 K CB 1.240 33.602 32.500 -0.229 0.000 1.033 25 K HN 0.768 nan 8.250 nan 0.000 0.478 26 T N 2.216 117.013 114.554 0.405 0.000 2.940 26 T HA 0.137 4.490 4.350 0.004 0.000 0.309 26 T C -2.102 172.866 174.700 0.446 0.000 1.056 26 T CA -1.416 60.820 62.100 0.227 0.000 1.137 26 T CB 0.299 69.326 68.868 0.266 0.000 0.976 26 T HN 0.515 nan 8.240 nan 0.000 0.547 27 P HA 0.343 nan 4.420 nan 0.000 0.272 27 P C -0.746 176.564 177.300 0.015 0.000 1.240 27 P CA -0.292 62.718 63.100 -0.149 0.000 0.791 27 P CB 0.703 31.964 31.700 -0.731 0.000 0.978 28 L N -0.173 121.124 121.223 0.123 0.000 2.277 28 L HA 0.530 4.873 4.340 0.004 0.000 0.254 28 L C 0.890 177.819 176.870 0.098 0.000 1.044 28 L CA -1.378 53.507 54.840 0.076 0.000 0.842 28 L CB 1.321 43.256 42.059 -0.207 0.000 1.422 28 L HN 0.207 nan 8.230 nan 0.000 0.422 29 R N 0.819 121.306 120.500 -0.021 0.000 2.679 29 R HA 0.074 4.416 4.340 0.004 0.000 0.268 29 R C -1.711 174.613 176.300 0.040 0.000 1.044 29 R CA -1.307 54.775 56.100 -0.031 0.000 1.105 29 R CB 0.243 30.480 30.300 -0.106 0.000 0.989 29 R HN 0.295 nan 8.270 nan 0.000 0.447 30 P HA -0.243 nan 4.420 nan 0.000 0.218 30 P C 0.762 178.131 177.300 0.116 0.000 1.148 30 P CA 1.325 64.507 63.100 0.138 0.000 0.822 30 P CB 0.048 31.744 31.700 -0.006 0.000 0.784 31 E N 0.189 120.386 120.200 -0.005 0.000 2.209 31 E HA -0.172 4.180 4.350 0.004 0.000 0.196 31 E C 1.745 178.270 176.600 -0.125 0.000 0.993 31 E CA 0.967 57.340 56.400 -0.045 0.000 0.819 31 E CB -1.277 28.405 29.700 -0.031 0.000 0.745 31 E HN 0.251 nan 8.360 nan 0.000 0.477 32 L N -0.262 120.762 121.223 -0.332 0.000 2.362 32 L HA -0.048 4.295 4.340 0.004 0.000 0.219 32 L C 1.210 177.730 176.870 -0.582 0.000 1.134 32 L CA 0.775 55.197 54.840 -0.698 0.000 0.807 32 L CB -0.098 41.121 42.059 -1.399 0.000 0.927 32 L HN 0.126 nan 8.230 nan 0.000 0.447 33 F N -1.708 118.258 119.950 0.026 0.000 2.639 33 F HA 0.254 4.783 4.527 0.004 0.000 0.302 33 F C 2.006 177.826 175.800 0.032 0.000 1.097 33 F CA 0.086 58.161 58.000 0.125 0.000 1.294 33 F CB -0.255 38.817 39.000 0.120 0.000 1.027 33 F HN -0.078 nan 8.300 nan 0.000 0.550 34 A N -0.708 122.130 122.820 0.030 0.000 2.070 34 A HA -0.169 4.154 4.320 0.004 0.000 0.220 34 A C 0.982 178.277 177.584 -0.482 0.000 1.159 34 A CA 1.473 53.355 52.037 -0.258 0.000 0.656 34 A CB -0.822 17.925 19.000 -0.422 0.000 0.800 34 A HN 0.537 nan 8.150 nan 0.000 0.453 35 Y N -0.606 119.762 120.300 0.113 0.000 2.696 35 Y HA 0.304 4.856 4.550 0.004 0.000 0.260 35 Y C 0.758 176.732 175.900 0.123 0.000 1.165 35 Y CA -0.690 57.468 58.100 0.097 0.000 1.189 35 Y CB -0.049 38.454 38.460 0.071 0.000 1.180 35 Y HN 0.145 nan 8.280 nan 0.000 0.538 36 V N -2.125 117.936 119.914 0.245 0.000 2.963 36 V HA 0.075 4.197 4.120 0.004 0.000 0.306 36 V C 0.941 177.128 176.094 0.154 0.000 1.077 36 V CA 0.291 62.730 62.300 0.231 0.000 1.124 36 V CB 1.057 33.056 31.823 0.293 0.000 0.987 36 V HN 0.309 nan 8.190 nan 0.000 0.487 37 T N 1.774 116.404 114.554 0.127 0.000 3.043 37 T HA 0.124 4.477 4.350 0.004 0.000 0.263 37 T C 0.739 175.482 174.700 0.072 0.000 1.094 37 T CA 1.270 63.422 62.100 0.088 0.000 1.127 37 T CB -0.071 68.838 68.868 0.068 0.000 0.905 37 T HN 0.976 nan 8.240 nan 0.000 0.490 38 S N -0.401 115.348 115.700 0.081 0.000 2.556 38 S HA 0.287 4.760 4.470 0.004 0.000 0.271 38 S C 0.096 174.734 174.600 0.064 0.000 1.135 38 S CA -0.702 57.534 58.200 0.060 0.000 0.858 38 S CB 1.781 65.010 63.200 0.047 0.000 1.114 38 S HN 0.162 nan 8.310 nan 0.000 0.468 39 E N 1.305 121.529 120.200 0.040 0.000 2.265 39 E HA -0.134 4.218 4.350 0.004 0.000 0.196 39 E C 1.342 177.956 176.600 0.023 0.000 0.996 39 E CA 0.781 57.196 56.400 0.024 0.000 0.832 39 E CB 0.032 29.737 29.700 0.008 0.000 0.756 39 E HN 0.757 nan 8.360 nan 0.000 0.491 40 E N 0.844 121.063 120.200 0.032 0.000 2.265 40 E HA -0.192 4.160 4.350 0.004 0.000 0.196 40 E C 0.756 177.385 176.600 0.049 0.000 0.996 40 E CA 0.896 57.315 56.400 0.033 0.000 0.832 40 E CB 0.205 29.918 29.700 0.022 0.000 0.756 40 E HN 0.183 nan 8.360 nan 0.000 0.491 41 D N -0.073 120.375 120.400 0.080 0.000 2.340 41 D HA 0.011 4.653 4.640 0.004 0.000 0.220 41 D C -0.184 176.201 176.300 0.141 0.000 1.039 41 D CA 0.151 54.243 54.000 0.155 0.000 0.866 41 D CB 0.577 41.509 40.800 0.220 0.000 0.913 41 D HN -0.017 nan 8.370 nan 0.000 0.523 42 V N 1.204 121.085 119.914 -0.055 0.000 2.461 42 V HA 0.124 4.246 4.120 0.004 0.000 0.275 42 V C -0.248 175.641 176.094 -0.341 0.000 1.047 42 V CA -0.515 61.471 62.300 -0.523 0.000 0.955 42 V CB 1.862 33.484 31.823 -0.336 0.000 0.988 42 V HN 0.202 nan 8.190 nan 0.000 0.471 43 W N 6.224 126.918 121.300 -1.011 0.000 2.387 43 W HA 0.406 5.067 4.660 0.002 0.000 0.285 43 W C -0.153 176.246 176.519 -0.200 0.000 1.011 43 W CA -0.631 56.549 57.345 -0.275 0.000 1.576 43 W CB 1.609 31.217 29.460 0.247 0.000 1.540 43 W HN 0.731 nan 8.180 nan 0.000 0.383 44 T N -0.872 113.408 114.554 -0.457 0.000 2.942 44 T HA 0.566 4.918 4.350 0.004 0.000 0.289 44 T C 1.099 175.430 174.700 -0.614 0.000 1.044 44 T CA -0.011 61.845 62.100 -0.406 0.000 1.023 44 T CB 1.853 70.537 68.868 -0.306 0.000 1.123 44 T HN 0.198 nan 8.240 nan 0.000 0.512 45 A N 0.235 122.660 122.820 -0.658 0.000 1.917 45 A HA -0.136 4.186 4.320 0.004 0.000 0.219 45 A C 2.198 179.442 177.584 -0.568 0.000 1.182 45 A CA 2.170 53.676 52.037 -0.885 0.000 0.633 45 A CB -1.203 17.055 19.000 -1.237 0.000 0.819 45 A HN 1.032 nan 8.150 nan 0.000 0.448 46 E N -1.035 118.897 120.200 -0.447 0.000 2.077 46 E HA -0.233 4.119 4.350 0.004 0.000 0.193 46 E C 2.134 178.584 176.600 -0.250 0.000 0.989 46 E CA 1.226 57.451 56.400 -0.291 0.000 0.800 46 E CB -0.092 29.454 29.700 -0.257 0.000 0.746 46 E HN 0.560 nan 8.360 nan 0.000 0.452 47 Q N 0.189 119.805 119.800 -0.307 0.000 2.172 47 Q HA -0.087 4.256 4.340 0.004 0.000 0.200 47 Q C 2.303 178.112 176.000 -0.317 0.000 0.964 47 Q CA 0.789 56.437 55.803 -0.259 0.000 0.855 47 Q CB -0.074 28.527 28.738 -0.228 0.000 0.918 47 Q HN 0.466 nan 8.270 nan 0.000 0.444 48 I N -0.152 120.087 120.570 -0.550 0.000 2.179 48 I HA -0.260 3.913 4.170 0.004 0.000 0.242 48 I C 2.240 178.209 176.117 -0.247 0.000 1.088 48 I CA 0.867 61.799 61.300 -0.614 0.000 1.357 48 I CB -0.295 37.233 38.000 -0.787 0.000 1.051 48 I HN -0.025 nan 8.210 nan 0.000 0.409 49 V N 1.011 120.850 119.914 -0.125 0.000 2.295 49 V HA -0.310 3.813 4.120 0.004 0.000 0.246 49 V C 2.522 178.584 176.094 -0.052 0.000 1.049 49 V CA 2.062 64.341 62.300 -0.034 0.000 1.024 49 V CB -0.684 31.153 31.823 0.024 0.000 0.648 49 V HN 0.428 nan 8.190 nan 0.000 0.447 50 K N -0.139 120.216 120.400 -0.074 0.000 2.057 50 K HA -0.218 4.105 4.320 0.004 0.000 0.207 50 K C 2.118 178.697 176.600 -0.034 0.000 1.049 50 K CA 1.716 57.972 56.287 -0.052 0.000 0.931 50 K CB -0.112 32.351 32.500 -0.062 0.000 0.714 50 K HN 0.523 nan 8.250 nan 0.000 0.440 51 Q N -0.377 119.401 119.800 -0.037 0.000 2.432 51 Q HA -0.006 4.336 4.340 0.004 0.000 0.205 51 Q C -0.255 175.748 176.000 0.005 0.000 0.945 51 Q CA 0.653 56.456 55.803 0.001 0.000 0.924 51 Q CB 0.318 29.086 28.738 0.049 0.000 1.016 51 Q HN 0.334 nan 8.270 nan 0.000 0.503 52 N N 0.409 119.099 118.700 -0.017 0.000 2.703 52 N HA 0.094 4.836 4.740 0.004 0.000 0.283 52 N C -2.292 173.212 175.510 -0.010 0.000 1.851 52 N CA -0.808 52.237 53.050 -0.009 0.000 0.826 52 N CB 1.242 39.714 38.487 -0.025 0.000 1.239 52 N HN -0.006 nan 8.380 nan 0.000 0.495 53 P HA -0.131 nan 4.420 nan 0.000 0.225 53 P C 0.928 178.228 177.300 0.000 0.000 1.148 53 P CA 1.073 64.171 63.100 -0.004 0.000 0.779 53 P CB 0.262 31.961 31.700 -0.002 0.000 0.780 54 S N -1.250 114.453 115.700 0.005 0.000 2.593 54 S HA 0.080 4.552 4.470 0.004 0.000 0.217 54 S C 0.914 175.519 174.600 0.009 0.000 0.966 54 S CA -0.357 57.848 58.200 0.009 0.000 0.914 54 S CB -1.035 62.174 63.200 0.016 0.000 0.776 54 S HN 0.032 nan 8.310 nan 0.000 0.523 55 I N 2.300 122.873 120.570 0.006 0.000 2.452 55 I HA 0.262 4.434 4.170 0.004 0.000 0.287 55 I C 1.403 177.505 176.117 -0.025 0.000 1.079 55 I CA -0.129 61.172 61.300 0.002 0.000 1.387 55 I CB 0.941 38.940 38.000 -0.001 0.000 1.404 55 I HN 0.346 nan 8.210 nan 0.000 0.522 56 G N 4.927 113.703 108.800 -0.041 0.000 3.044 56 G HA2 0.564 4.526 3.960 0.004 0.000 0.223 56 G HA3 0.564 4.526 3.960 0.004 0.000 0.223 56 G C 0.260 175.065 174.900 -0.159 0.000 1.123 56 G CA 0.331 45.385 45.100 -0.077 0.000 0.765 56 G HN 0.710 nan 8.290 nan 0.000 0.546 57 A N 0.085 122.802 122.820 -0.171 0.000 2.589 57 A HA 0.681 5.003 4.320 0.004 0.000 0.296 57 A C -1.830 175.679 177.584 -0.124 0.000 1.062 57 A CA -0.463 51.389 52.037 -0.308 0.000 0.686 57 A CB 1.370 20.018 19.000 -0.587 0.000 1.282 57 A HN 0.032 nan 8.150 nan 0.000 0.404 58 I N 1.886 122.409 120.570 -0.079 0.000 2.498 58 I HA 0.453 4.625 4.170 0.004 0.000 0.290 58 I C -0.794 175.412 176.117 0.149 0.000 1.032 58 I CA -0.379 60.946 61.300 0.041 0.000 1.073 58 I CB 1.578 39.499 38.000 -0.130 0.000 1.251 58 I HN 0.565 nan 8.210 nan 0.000 0.426 59 I N 4.630 125.265 120.570 0.108 0.000 2.355 59 I HA 0.234 4.406 4.170 0.004 0.000 0.288 59 I C -0.463 175.591 176.117 -0.105 0.000 0.999 59 I CA -0.469 60.833 61.300 0.003 0.000 1.163 59 I CB 1.811 39.822 38.000 0.018 0.000 1.316 59 I HN 0.421 nan 8.210 nan 0.000 0.454 60 D N 7.344 127.628 120.400 -0.195 0.000 2.373 60 D HA 0.301 4.943 4.640 0.004 0.000 0.227 60 D C 0.320 176.499 176.300 -0.203 0.000 1.091 60 D CA -0.270 53.547 54.000 -0.305 0.000 0.840 60 D CB 1.322 42.188 40.800 0.111 0.000 1.060 60 D HN 0.447 nan 8.370 nan 0.000 0.502 61 L N 2.680 123.759 121.223 -0.240 0.000 2.592 61 L HA 0.112 4.454 4.340 0.004 0.000 0.227 61 L C 1.194 178.069 176.870 0.009 0.000 1.127 61 L CA -0.085 54.701 54.840 -0.090 0.000 0.884 61 L CB -0.398 41.597 42.059 -0.106 0.000 1.065 61 L HN 0.415 nan 8.230 nan 0.000 0.457 62 T N -2.900 111.706 114.554 0.086 0.000 2.900 62 T HA -0.022 4.330 4.350 0.004 0.000 0.307 62 T C 0.593 175.366 174.700 0.123 0.000 1.065 62 T CA -0.379 61.849 62.100 0.213 0.000 1.105 62 T CB 1.019 70.157 68.868 0.451 0.000 0.979 62 T HN 0.018 nan 8.240 nan 0.000 0.544 63 N N 0.807 119.574 118.700 0.111 0.000 2.546 63 N HA 0.256 4.999 4.740 0.004 0.000 0.286 63 N C -0.709 174.804 175.510 0.005 0.000 1.259 63 N CA -0.289 52.791 53.050 0.051 0.000 0.939 63 N CB -0.013 38.508 38.487 0.056 0.000 1.243 63 N HN 0.868 nan 8.380 nan 0.000 0.511 64 T N -2.323 112.212 114.554 -0.032 0.000 2.786 64 T HA 0.311 4.663 4.350 0.004 0.000 0.316 64 T C -0.232 174.396 174.700 -0.120 0.000 1.503 64 T CA -0.455 61.570 62.100 -0.125 0.000 1.019 64 T CB 0.729 69.417 68.868 -0.300 0.000 1.415 64 T HN -0.106 nan 8.240 nan 0.000 0.496 65 S N 0.904 116.528 115.700 -0.128 0.000 2.539 65 S HA 0.206 4.679 4.470 0.004 0.000 0.221 65 S C 1.341 175.847 174.600 -0.157 0.000 0.987 65 S CA -0.314 57.819 58.200 -0.112 0.000 0.929 65 S CB 0.107 63.266 63.200 -0.068 0.000 0.832 65 S HN 0.563 nan 8.310 nan 0.000 0.492 66 K N 0.126 120.380 120.400 -0.244 0.000 2.426 66 K HA 0.140 4.463 4.320 0.004 0.000 0.193 66 K C 0.663 177.132 176.600 -0.219 0.000 1.028 66 K CA 0.420 56.572 56.287 -0.225 0.000 1.047 66 K CB 0.041 32.433 32.500 -0.180 0.000 0.821 66 K HN 0.489 nan 8.250 nan 0.000 0.513 67 Y N -0.147 120.149 120.300 -0.006 0.000 2.269 67 Y HA -0.130 4.421 4.550 0.003 0.000 0.294 67 Y C 0.815 176.796 175.900 0.136 0.000 1.120 67 Y CA 0.130 58.270 58.100 0.067 0.000 1.159 67 Y CB 0.290 38.907 38.460 0.261 0.000 1.024 67 Y HN 0.047 nan 8.280 nan 0.000 0.532 68 Y N -3.272 117.104 120.300 0.125 0.000 2.741 68 Y HA 0.428 4.980 4.550 0.002 0.000 0.339 68 Y C -2.206 173.726 175.900 0.053 0.000 1.226 68 Y CA -2.269 55.865 58.100 0.056 0.000 1.072 68 Y CB 0.755 39.250 38.460 0.058 0.000 1.331 68 Y HN -0.304 nan 8.280 nan 0.000 0.453 69 D N 0.577 121.012 120.400 0.058 0.000 2.329 69 D HA 0.326 4.969 4.640 0.004 0.000 0.232 69 D C 0.940 177.136 176.300 -0.173 0.000 1.088 69 D CA 0.201 54.115 54.000 -0.143 0.000 0.835 69 D CB 1.735 42.445 40.800 -0.150 0.000 1.078 69 D HN 0.980 nan 8.370 nan 0.000 0.495 70 G N 2.447 110.971 108.800 -0.460 0.000 2.559 70 G HA2 -0.139 3.823 3.960 0.004 0.000 0.216 70 G HA3 -0.139 3.823 3.960 0.004 0.000 0.216 70 G C 1.552 176.147 174.900 -0.509 0.000 1.126 70 G CA 0.236 44.916 45.100 -0.701 0.000 0.778 70 G HN 0.488 nan 8.290 nan 0.000 0.543 71 V N 0.772 120.445 119.914 -0.402 0.000 2.568 71 V HA -0.212 3.911 4.120 0.004 0.000 0.253 71 V C 2.482 178.401 176.094 -0.290 0.000 1.072 71 V CA 1.584 63.697 62.300 -0.312 0.000 1.084 71 V CB -0.622 31.009 31.823 -0.321 0.000 0.676 71 V HN 0.498 nan 8.190 nan 0.000 0.469 72 H N -1.321 117.639 119.070 -0.183 0.000 2.421 72 H HA -0.101 4.458 4.556 0.004 0.000 0.298 72 H C 2.242 177.458 175.328 -0.187 0.000 1.087 72 H CA 1.624 57.543 56.048 -0.215 0.000 1.330 72 H CB -0.264 29.313 29.762 -0.308 0.000 1.388 72 H HN 0.437 nan 8.280 nan 0.000 0.526 73 F N 0.727 120.688 119.950 0.017 0.000 2.163 73 F HA -0.072 4.460 4.527 0.009 0.000 0.297 73 F C 2.610 178.410 175.800 -0.001 0.000 1.094 73 F CA 0.439 58.448 58.000 0.015 0.000 1.290 73 F CB -0.843 38.200 39.000 0.072 0.000 1.017 73 F HN 0.004 nan 8.300 nan 0.000 0.483 74 L N -0.406 120.908 121.223 0.152 0.000 2.042 74 L HA -0.232 4.110 4.340 0.004 0.000 0.210 74 L C 2.583 179.481 176.870 0.047 0.000 1.076 74 L CA 1.397 56.286 54.840 0.082 0.000 0.749 74 L CB -0.623 41.459 42.059 0.040 0.000 0.893 74 L HN 0.034 nan 8.230 nan 0.000 0.432 75 R N 1.094 121.608 120.500 0.024 0.000 2.120 75 R HA -0.120 4.222 4.340 0.004 0.000 0.234 75 R C 1.872 178.189 176.300 0.029 0.000 1.123 75 R CA 1.557 57.666 56.100 0.015 0.000 0.975 75 R CB -0.428 29.877 30.300 0.008 0.000 0.866 75 R HN 0.310 nan 8.270 nan 0.000 0.446 76 A N -1.099 121.754 122.820 0.054 0.000 2.251 76 A HA 0.359 4.681 4.320 0.004 0.000 0.209 76 A C 1.373 178.984 177.584 0.045 0.000 1.187 76 A CA 0.482 52.550 52.037 0.051 0.000 0.823 76 A CB -0.417 18.630 19.000 0.077 0.000 0.846 76 A HN 0.567 nan 8.150 nan 0.000 0.486 77 G N -1.681 107.144 108.800 0.043 0.000 2.141 77 G HA2 -0.177 3.785 3.960 0.004 0.000 0.242 77 G HA3 -0.177 3.785 3.960 0.004 0.000 0.242 77 G C -0.109 174.796 174.900 0.010 0.000 0.982 77 G CA 0.267 45.380 45.100 0.021 0.000 0.662 77 G HN 0.346 nan 8.290 nan 0.000 0.527 78 L N 0.540 121.785 121.223 0.037 0.000 2.399 78 L HA 0.643 4.986 4.340 0.004 0.000 0.266 78 L C 1.242 178.088 176.870 -0.040 0.000 1.114 78 L CA -0.603 54.229 54.840 -0.012 0.000 0.804 78 L CB 0.941 43.010 42.059 0.016 0.000 1.146 78 L HN 0.147 nan 8.230 nan 0.000 0.451 79 L N 2.007 123.108 121.223 -0.203 0.000 2.436 79 L HA 0.277 4.620 4.340 0.004 0.000 0.265 79 L C -0.953 175.831 176.870 -0.144 0.000 1.168 79 L CA -0.190 54.462 54.840 -0.312 0.000 0.815 79 L CB 0.345 41.876 42.059 -0.881 0.000 1.109 79 L HN 0.515 nan 8.230 nan 0.000 0.462 80 Y N 2.177 122.438 120.300 -0.066 0.000 2.441 80 Y HA 0.448 5.002 4.550 0.007 0.000 0.334 80 Y C -0.986 175.084 175.900 0.284 0.000 1.061 80 Y CA -0.932 57.253 58.100 0.142 0.000 1.032 80 Y CB 1.513 40.090 38.460 0.195 0.000 1.266 80 Y HN 0.476 nan 8.280 nan 0.000 0.441 81 K N 5.445 125.642 120.400 -0.339 0.000 2.501 81 K HA 0.445 4.768 4.320 0.004 0.000 0.252 81 K C -1.648 174.617 176.600 -0.559 0.000 0.934 81 K CA -0.897 55.201 56.287 -0.315 0.000 0.797 81 K CB 1.613 34.053 32.500 -0.101 0.000 1.270 81 K HN 0.693 nan 8.250 nan 0.000 0.431 82 K N 4.285 124.455 120.400 -0.383 0.000 2.211 82 K HA 0.408 4.730 4.320 0.004 0.000 0.275 82 K C -0.579 175.957 176.600 -0.107 0.000 1.024 82 K CA -0.408 55.756 56.287 -0.205 0.000 0.887 82 K CB 0.955 33.429 32.500 -0.044 0.000 1.084 82 K HN 0.464 nan 8.250 nan 0.000 0.463 83 I N 3.826 124.348 120.570 -0.079 0.000 2.495 83 I HA 0.102 4.274 4.170 0.004 0.000 0.277 83 I C -0.147 175.955 176.117 -0.026 0.000 1.045 83 I CA -0.608 60.667 61.300 -0.041 0.000 1.135 83 I CB 1.502 39.495 38.000 -0.012 0.000 1.241 83 I HN 0.383 nan 8.210 nan 0.000 0.469 84 Q N 4.706 124.497 119.800 -0.015 0.000 2.289 84 Q HA 0.248 4.591 4.340 0.004 0.000 0.273 84 Q C -0.643 175.354 176.000 -0.005 0.000 1.029 84 Q CA 0.025 55.828 55.803 -0.001 0.000 0.896 84 Q CB 1.817 30.558 28.738 0.004 0.000 1.182 84 Q HN 0.409 nan 8.270 nan 0.000 0.385 85 V N 6.120 126.035 119.914 0.001 0.000 2.326 85 V HA 0.247 4.370 4.120 0.004 0.000 0.281 85 V C -2.176 173.932 176.094 0.024 0.000 1.015 85 V CA -2.061 60.235 62.300 -0.007 0.000 0.823 85 V CB 1.200 33.002 31.823 -0.035 0.000 1.009 85 V HN 0.658 nan 8.190 nan 0.000 0.436 86 P HA 0.108 nan 4.420 nan 0.000 0.266 86 P C 1.065 178.405 177.300 0.065 0.000 1.195 86 P CA 0.279 63.402 63.100 0.039 0.000 0.768 86 P CB 0.840 32.554 31.700 0.023 0.000 0.838 87 G N 1.607 110.454 108.800 0.078 0.000 2.712 87 G HA2 -0.114 3.848 3.960 0.004 0.000 0.212 87 G HA3 -0.114 3.848 3.960 0.004 0.000 0.212 87 G C 0.667 175.604 174.900 0.062 0.000 1.142 87 G CA 0.368 45.525 45.100 0.096 0.000 0.789 87 G HN 0.452 nan 8.290 nan 0.000 0.535 88 Q N 0.155 119.981 119.800 0.045 0.000 2.135 88 Q HA 0.246 4.588 4.340 0.004 0.000 0.222 88 Q C 0.023 176.031 176.000 0.014 0.000 0.808 88 Q CA -0.009 55.795 55.803 0.002 0.000 1.049 88 Q CB 1.307 30.046 28.738 0.002 0.000 1.168 88 Q HN 0.401 nan 8.270 nan 0.000 0.483 89 T N -3.607 110.987 114.554 0.067 0.000 2.864 89 T HA 0.564 4.916 4.350 0.004 0.000 0.299 89 T C -0.417 174.357 174.700 0.124 0.000 1.166 89 T CA -0.911 61.228 62.100 0.066 0.000 1.007 89 T CB 0.951 69.830 68.868 0.018 0.000 1.219 89 T HN 0.041 nan 8.240 nan 0.000 0.506 90 L N 2.126 123.369 121.223 0.035 0.000 2.540 90 L HA 0.263 4.605 4.340 0.004 0.000 0.276 90 L C -2.022 174.693 176.870 -0.258 0.000 1.212 90 L CA -1.548 53.155 54.840 -0.229 0.000 0.893 90 L CB 0.204 42.129 42.059 -0.225 0.000 1.138 90 L HN 0.518 nan 8.230 nan 0.000 0.491 91 P HA 0.111 nan 4.420 nan 0.000 0.267 91 P C -2.388 174.840 177.300 -0.119 0.000 1.205 91 P CA -0.856 62.116 63.100 -0.213 0.000 0.765 91 P CB 0.096 31.671 31.700 -0.209 0.000 0.828 92 P HA -0.004 nan 4.420 nan 0.000 0.268 92 P C 1.005 178.294 177.300 -0.018 0.000 1.208 92 P CA 0.159 63.237 63.100 -0.037 0.000 0.777 92 P CB 0.534 32.217 31.700 -0.027 0.000 0.875 93 E N 0.993 121.188 120.200 -0.009 0.000 2.118 93 E HA -0.166 4.187 4.350 0.004 0.000 0.195 93 E C 1.850 178.445 176.600 -0.009 0.000 0.992 93 E CA 1.885 58.284 56.400 -0.002 0.000 0.804 93 E CB -0.647 29.051 29.700 -0.003 0.000 0.741 93 E HN 0.570 nan 8.360 nan 0.000 0.458 94 S N 0.580 116.273 115.700 -0.012 0.000 2.382 94 S HA -0.123 4.349 4.470 0.004 0.000 0.228 94 S C 1.981 176.574 174.600 -0.012 0.000 1.027 94 S CA 0.824 59.016 58.200 -0.014 0.000 0.991 94 S CB -0.189 63.002 63.200 -0.014 0.000 0.823 94 S HN 0.089 nan 8.310 nan 0.000 0.469 95 I N 1.702 122.266 120.570 -0.010 0.000 2.333 95 I HA -0.010 4.162 4.170 0.004 0.000 0.246 95 I C 2.538 178.667 176.117 0.021 0.000 1.106 95 I CA 0.507 61.804 61.300 -0.004 0.000 1.411 95 I CB -1.511 36.478 38.000 -0.019 0.000 1.082 95 I HN 0.214 nan 8.210 nan 0.000 0.420 96 V N 0.996 120.920 119.914 0.016 0.000 2.332 96 V HA -0.270 3.852 4.120 0.004 0.000 0.248 96 V C 2.653 178.778 176.094 0.053 0.000 1.055 96 V CA 1.583 63.906 62.300 0.037 0.000 1.038 96 V CB -0.738 31.097 31.823 0.020 0.000 0.651 96 V HN 0.422 nan 8.190 nan 0.000 0.450 97 Q N -0.276 119.523 119.800 -0.001 0.000 2.119 97 Q HA -0.209 4.133 4.340 0.004 0.000 0.201 97 Q C 2.231 178.211 176.000 -0.033 0.000 0.972 97 Q CA 1.666 57.447 55.803 -0.038 0.000 0.847 97 Q CB -0.356 28.351 28.738 -0.050 0.000 0.903 97 Q HN 0.797 nan 8.270 nan 0.000 0.433 98 E N -0.120 120.071 120.200 -0.016 0.000 2.077 98 E HA -0.186 4.166 4.350 0.004 0.000 0.193 98 E C 1.766 178.333 176.600 -0.054 0.000 0.989 98 E CA 0.708 57.083 56.400 -0.042 0.000 0.800 98 E CB -0.137 29.544 29.700 -0.032 0.000 0.746 98 E HN 0.251 nan 8.360 nan 0.000 0.452 99 F N 1.223 121.092 119.950 -0.135 0.000 2.095 99 F HA -0.178 4.357 4.527 0.014 0.000 0.298 99 F C 1.974 177.679 175.800 -0.159 0.000 1.104 99 F CA 1.604 59.507 58.000 -0.162 0.000 1.232 99 F CB -0.201 38.722 39.000 -0.129 0.000 0.987 99 F HN 0.006 nan 8.300 nan 0.000 0.475 100 I N 0.195 120.739 120.570 -0.044 0.000 2.226 100 I HA -0.308 3.864 4.170 0.004 0.000 0.245 100 I C 2.011 178.047 176.117 -0.134 0.000 1.100 100 I CA 1.534 62.814 61.300 -0.033 0.000 1.374 100 I CB -0.626 37.363 38.000 -0.018 0.000 1.057 100 I HN 0.102 nan 8.210 nan 0.000 0.413 101 D N 0.422 120.733 120.400 -0.148 0.000 2.123 101 D HA -0.156 4.487 4.640 0.004 0.000 0.196 101 D C 2.217 178.363 176.300 -0.256 0.000 0.992 101 D CA 1.642 55.553 54.000 -0.149 0.000 0.833 101 D CB -0.406 40.320 40.800 -0.123 0.000 0.954 101 D HN 0.281 nan 8.370 nan 0.000 0.455 102 T N 0.324 114.636 114.554 -0.404 0.000 2.812 102 T HA -0.059 4.293 4.350 0.004 0.000 0.264 102 T C 2.261 176.510 174.700 -0.751 0.000 1.042 102 T CA 0.606 62.310 62.100 -0.661 0.000 1.140 102 T CB -0.234 68.193 68.868 -0.735 0.000 0.870 102 T HN -0.026 nan 8.240 nan 0.000 0.445 103 V N 1.553 121.028 119.914 -0.731 0.000 2.343 103 V HA -0.187 3.936 4.120 0.004 0.000 0.247 103 V C 2.425 178.342 176.094 -0.295 0.000 1.051 103 V CA 1.565 63.472 62.300 -0.655 0.000 1.036 103 V CB -0.524 30.582 31.823 -1.195 0.000 0.654 103 V HN 0.459 nan 8.190 nan 0.000 0.451 104 K N -0.020 120.289 120.400 -0.152 0.000 2.032 104 K HA -0.250 4.073 4.320 0.004 0.000 0.209 104 K C 2.288 178.882 176.600 -0.010 0.000 1.048 104 K CA 1.952 58.242 56.287 0.006 0.000 0.927 104 K CB -0.230 32.295 32.500 0.041 0.000 0.712 104 K HN 0.583 nan 8.250 nan 0.000 0.441 105 E N 0.185 120.345 120.200 -0.067 0.000 2.051 105 E HA -0.187 4.166 4.350 0.004 0.000 0.192 105 E C 1.818 178.517 176.600 0.165 0.000 0.991 105 E CA 1.083 57.489 56.400 0.010 0.000 0.799 105 E CB 0.009 29.676 29.700 -0.054 0.000 0.748 105 E HN 0.150 nan 8.360 nan 0.000 0.449 106 F N 1.347 121.243 119.950 -0.089 0.000 2.186 106 F HA -0.102 4.425 4.527 0.001 0.000 0.299 106 F C 2.576 178.341 175.800 -0.059 0.000 1.090 106 F CA 1.309 59.261 58.000 -0.080 0.000 1.307 106 F CB -1.164 37.764 39.000 -0.119 0.000 1.019 106 F HN 0.075 nan 8.300 nan 0.000 0.489 107 T N -0.553 114.078 114.554 0.128 0.000 2.708 107 T HA -0.240 4.112 4.350 0.004 0.000 0.266 107 T C 1.898 176.637 174.700 0.064 0.000 1.037 107 T CA 1.622 63.766 62.100 0.073 0.000 1.146 107 T CB -0.283 68.622 68.868 0.063 0.000 0.865 107 T HN 0.362 nan 8.240 nan 0.000 0.435 108 E N 0.973 121.213 120.200 0.067 0.000 2.110 108 E HA -0.148 4.204 4.350 0.004 0.000 0.193 108 E C 1.909 178.536 176.600 0.046 0.000 0.988 108 E CA 1.084 57.515 56.400 0.052 0.000 0.804 108 E CB 0.016 29.745 29.700 0.048 0.000 0.745 108 E HN 0.382 nan 8.360 nan 0.000 0.458 109 K N -0.872 119.562 120.400 0.058 0.000 2.418 109 K HA 0.062 4.384 4.320 0.004 0.000 0.195 109 K C 0.150 176.752 176.600 0.005 0.000 1.035 109 K CA 0.382 56.689 56.287 0.033 0.000 1.003 109 K CB 0.452 32.978 32.500 0.043 0.000 0.793 109 K HN 0.131 nan 8.250 nan 0.000 0.494 110 C N 2.445 121.750 119.300 0.009 0.000 3.163 110 C HA 0.279 4.742 4.460 0.004 0.000 0.228 110 C C -2.483 172.512 174.990 0.009 0.000 1.593 110 C CA -1.809 57.204 59.018 -0.008 0.000 1.489 110 C CB -0.334 27.386 27.740 -0.034 0.000 2.294 110 C HN 0.206 nan 8.230 nan 0.000 0.508 111 P HA 0.221 nan 4.420 nan 0.000 0.268 111 P C 0.943 178.252 177.300 0.014 0.000 1.205 111 P CA 1.491 64.601 63.100 0.018 0.000 0.771 111 P CB 0.623 32.333 31.700 0.017 0.000 0.858 112 G N 1.136 109.947 108.800 0.018 0.000 2.155 112 G HA2 -0.211 3.751 3.960 0.004 0.000 0.257 112 G HA3 -0.211 3.751 3.960 0.004 0.000 0.257 112 G C 0.104 175.014 174.900 0.016 0.000 0.983 112 G CA 0.103 45.213 45.100 0.017 0.000 0.676 112 G HN 0.442 nan 8.290 nan 0.000 0.528 113 M N -0.777 118.833 119.600 0.016 0.000 2.755 113 M HA 0.654 5.136 4.480 0.004 0.000 0.298 113 M C 0.462 176.776 176.300 0.024 0.000 1.251 113 M CA -1.108 54.200 55.300 0.014 0.000 0.817 113 M CB 1.481 34.080 32.600 -0.001 0.000 1.760 113 M HN 0.013 nan 8.290 nan 0.000 0.473 114 L N 0.586 121.826 121.223 0.028 0.000 2.360 114 L HA 0.642 4.984 4.340 0.004 0.000 0.271 114 L C -0.518 176.379 176.870 0.045 0.000 1.057 114 L CA -1.059 53.810 54.840 0.048 0.000 0.803 114 L CB 1.396 43.496 42.059 0.069 0.000 1.207 114 L HN 0.259 nan 8.230 nan 0.000 0.445 115 V N 1.233 121.184 119.914 0.061 0.000 2.347 115 V HA 0.427 4.549 4.120 0.004 0.000 0.280 115 V C 0.619 176.783 176.094 0.117 0.000 1.021 115 V CA -0.521 61.821 62.300 0.070 0.000 0.847 115 V CB 1.239 33.091 31.823 0.048 0.000 0.990 115 V HN 0.880 nan 8.190 nan 0.000 0.444 116 G N 3.855 112.756 108.800 0.169 0.000 2.372 116 G HA2 0.553 4.516 3.960 0.004 0.000 0.283 116 G HA3 0.553 4.516 3.960 0.004 0.000 0.283 116 G C -0.808 174.150 174.900 0.097 0.000 1.177 116 G CA -0.244 45.045 45.100 0.314 0.000 0.842 116 G HN 0.559 nan 8.290 nan 0.000 0.503 117 V N 3.087 122.927 119.914 -0.122 0.000 2.588 117 V HA 0.621 4.744 4.120 0.004 0.000 0.304 117 V C -0.439 175.387 176.094 -0.446 0.000 1.042 117 V CA -0.816 61.391 62.300 -0.154 0.000 0.877 117 V CB 1.583 33.444 31.823 0.064 0.000 0.996 117 V HN 1.176 nan 8.190 nan 0.000 0.425 118 H N 1.987 120.847 119.070 -0.350 0.000 2.961 118 H HA 0.852 5.411 4.556 0.005 0.000 0.371 118 H C -0.251 175.078 175.328 0.001 0.000 1.190 118 H CA -0.394 55.492 56.048 -0.270 0.000 1.138 118 H CB 1.460 31.037 29.762 -0.309 0.000 1.816 118 H HN 0.826 nan 8.280 nan 0.000 0.551 119 C N 0.028 119.420 119.300 0.152 0.000 3.798 119 C HA 0.579 5.041 4.460 0.004 0.000 0.303 119 C C 1.608 176.812 174.990 0.356 0.000 3.510 119 C CA 0.276 59.406 59.018 0.186 0.000 1.778 119 C CB 0.983 28.782 27.740 0.099 0.000 3.915 119 C HN 0.909 nan 8.230 nan 0.000 0.510 120 T N 0.642 115.328 114.554 0.221 0.000 2.770 120 T HA -0.055 4.298 4.350 0.004 0.000 0.263 120 T C 1.325 175.927 174.700 -0.164 0.000 1.039 120 T CA 2.381 64.501 62.100 0.034 0.000 1.142 120 T CB -0.501 68.343 68.868 -0.040 0.000 0.868 120 T HN 0.791 nan 8.240 nan 0.000 0.435 121 H N -0.413 118.678 119.070 0.036 0.000 2.648 121 H HA 0.448 5.006 4.556 0.003 0.000 0.265 121 H C 1.596 176.801 175.328 -0.206 0.000 0.961 121 H CA 0.145 56.084 56.048 -0.181 0.000 1.185 121 H CB 0.154 29.642 29.762 -0.457 0.000 1.449 121 H HN 0.426 nan 8.280 nan 0.000 0.523 122 G N 1.047 109.882 108.800 0.059 0.000 2.198 122 G HA2 -0.246 3.716 3.960 0.004 0.000 0.257 122 G HA3 -0.246 3.716 3.960 0.004 0.000 0.257 122 G C 0.459 175.438 174.900 0.132 0.000 1.042 122 G CA 0.827 45.983 45.100 0.093 0.000 0.791 122 G HN 0.311 nan 8.290 nan 0.000 0.502 123 I N -0.764 119.836 120.570 0.050 0.000 3.632 123 I HA 0.108 4.281 4.170 0.004 0.000 0.246 123 I C 2.035 178.201 176.117 0.082 0.000 1.125 123 I CA 0.758 62.108 61.300 0.082 0.000 1.519 123 I CB -1.185 36.693 38.000 -0.202 0.000 1.555 123 I HN 0.108 nan 8.210 nan 0.000 0.452 124 N N 1.553 120.277 118.700 0.040 0.000 2.176 124 N HA 0.001 4.744 4.740 0.004 0.000 0.187 124 N C 1.936 177.591 175.510 0.242 0.000 1.043 124 N CA 1.062 54.180 53.050 0.112 0.000 0.851 124 N CB -0.110 38.364 38.487 -0.022 0.000 1.018 124 N HN 0.226 nan 8.380 nan 0.000 0.436 125 R N 0.475 121.100 120.500 0.207 0.000 2.066 125 R HA 0.020 4.363 4.340 0.004 0.000 0.232 125 R C 2.243 178.487 176.300 -0.094 0.000 1.131 125 R CA 1.500 57.656 56.100 0.095 0.000 0.955 125 R CB -0.529 29.812 30.300 0.069 0.000 0.851 125 R HN 0.200 nan 8.270 nan 0.000 0.432 126 T N -0.069 114.433 114.554 -0.087 0.000 2.684 126 T HA -0.131 4.221 4.350 0.004 0.000 0.267 126 T C 1.888 176.364 174.700 -0.373 0.000 1.036 126 T CA 1.554 63.561 62.100 -0.156 0.000 1.148 126 T CB -0.560 68.323 68.868 0.025 0.000 0.863 126 T HN 0.555 nan 8.240 nan 0.000 0.436 127 G N -0.203 108.234 108.800 -0.606 0.000 2.421 127 G HA2 -0.244 3.718 3.960 0.004 0.000 0.216 127 G HA3 -0.244 3.718 3.960 0.004 0.000 0.216 127 G C 1.380 175.877 174.900 -0.672 0.000 1.171 127 G CA 0.816 45.063 45.100 -1.421 0.000 0.775 127 G HN 0.540 nan 8.290 nan 0.000 0.543 128 Y N 0.721 120.760 120.300 -0.435 0.000 2.114 128 Y HA -0.133 4.423 4.550 0.010 0.000 0.284 128 Y C 2.874 178.544 175.900 -0.382 0.000 1.143 128 Y CA 1.915 59.791 58.100 -0.373 0.000 1.135 128 Y CB -0.057 38.087 38.460 -0.526 0.000 0.980 128 Y HN 0.062 nan 8.280 nan 0.000 0.499 129 M N -0.858 118.473 119.600 -0.449 0.000 2.117 129 M HA -0.182 4.300 4.480 0.004 0.000 0.262 129 M C 2.200 178.224 176.300 -0.459 0.000 1.065 129 M CA 1.224 56.111 55.300 -0.688 0.000 1.114 129 M CB -1.355 30.466 32.600 -1.299 0.000 1.361 129 M HN 0.234 nan 8.290 nan 0.000 0.408 130 V N -0.362 119.367 119.914 -0.308 0.000 2.343 130 V HA -0.298 3.824 4.120 0.004 0.000 0.247 130 V C 2.577 178.698 176.094 0.045 0.000 1.051 130 V CA 1.574 63.902 62.300 0.047 0.000 1.036 130 V CB -0.735 31.148 31.823 0.100 0.000 0.654 130 V HN 0.498 nan 8.190 nan 0.000 0.451 131 C N -0.483 118.724 119.300 -0.156 0.000 2.446 131 C HA -0.087 4.375 4.460 0.004 0.000 0.277 131 C C 2.898 177.804 174.990 -0.140 0.000 1.275 131 C CA 0.449 59.393 59.018 -0.123 0.000 1.727 131 C CB -1.157 26.470 27.740 -0.189 0.000 2.010 131 C HN 0.470 nan 8.230 nan 0.000 0.486 132 R N 0.019 120.350 120.500 -0.282 0.000 2.083 132 R HA -0.149 4.193 4.340 0.004 0.000 0.237 132 R C 2.017 178.316 176.300 -0.002 0.000 1.137 132 R CA 1.628 57.596 56.100 -0.220 0.000 0.951 132 R CB -1.307 28.779 30.300 -0.357 0.000 0.851 132 R HN 0.744 nan 8.270 nan 0.000 0.434 133 Y N 1.546 121.854 120.300 0.014 0.000 2.145 133 Y HA -0.166 4.382 4.550 -0.003 0.000 0.286 133 Y C 2.238 178.195 175.900 0.095 0.000 1.145 133 Y CA 1.526 59.691 58.100 0.108 0.000 1.148 133 Y CB -0.396 38.188 38.460 0.206 0.000 0.981 133 Y HN -0.073 nan 8.280 nan 0.000 0.507 134 L N -0.729 120.540 121.223 0.076 0.000 2.056 134 L HA -0.269 4.074 4.340 0.004 0.000 0.207 134 L C 2.538 179.360 176.870 -0.080 0.000 1.078 134 L CA 1.678 56.512 54.840 -0.010 0.000 0.749 134 L CB -0.574 41.538 42.059 0.089 0.000 0.901 134 L HN 0.302 nan 8.230 nan 0.000 0.433 135 M N -1.263 118.307 119.600 -0.050 0.000 2.080 135 M HA -0.257 4.225 4.480 0.004 0.000 0.260 135 M C 2.462 178.720 176.300 -0.069 0.000 1.068 135 M CA 1.742 57.010 55.300 -0.053 0.000 1.109 135 M CB -0.726 31.847 32.600 -0.045 0.000 1.342 135 M HN 0.320 nan 8.290 nan 0.000 0.405 136 H N -0.409 118.559 119.070 -0.171 0.000 2.326 136 H HA -0.095 4.455 4.556 -0.009 0.000 0.301 136 H C 1.600 176.790 175.328 -0.230 0.000 1.081 136 H CA 2.016 57.956 56.048 -0.179 0.000 1.334 136 H CB 0.152 29.811 29.762 -0.172 0.000 1.385 136 H HN 0.269 nan 8.280 nan 0.000 0.504 137 T N 1.005 115.336 114.554 -0.371 0.000 2.937 137 T HA 0.071 4.423 4.350 0.004 0.000 0.260 137 T C 2.269 176.804 174.700 -0.275 0.000 1.051 137 T CA 0.718 62.562 62.100 -0.427 0.000 1.141 137 T CB 0.141 68.582 68.868 -0.711 0.000 0.879 137 T HN 0.217 nan 8.240 nan 0.000 0.459 138 L N -0.102 120.997 121.223 -0.207 0.000 2.408 138 L HA 0.341 4.684 4.340 0.004 0.000 0.215 138 L C 1.935 178.742 176.870 -0.104 0.000 1.081 138 L CA 0.418 55.187 54.840 -0.118 0.000 0.840 138 L CB -0.195 41.825 42.059 -0.065 0.000 1.002 138 L HN 0.458 nan 8.230 nan 0.000 0.468 139 G N 1.819 110.549 108.800 -0.117 0.000 2.143 139 G HA2 -0.272 3.690 3.960 0.004 0.000 0.248 139 G HA3 -0.272 3.690 3.960 0.004 0.000 0.248 139 G C 0.356 175.223 174.900 -0.055 0.000 0.991 139 G CA 0.416 45.463 45.100 -0.090 0.000 0.689 139 G HN 0.444 nan 8.290 nan 0.000 0.522 140 I N -1.424 119.119 120.570 -0.045 0.000 2.764 140 I HA 0.768 4.940 4.170 0.004 0.000 0.294 140 I C 0.826 176.932 176.117 -0.018 0.000 1.045 140 I CA -0.658 60.628 61.300 -0.023 0.000 1.340 140 I CB 1.102 39.097 38.000 -0.008 0.000 1.436 140 I HN 0.397 nan 8.210 nan 0.000 0.567 141 A N 5.061 127.876 122.820 -0.008 0.000 2.366 141 A HA 0.406 4.728 4.320 0.004 0.000 0.249 141 A C -1.328 176.256 177.584 0.000 0.000 1.084 141 A CA -1.251 50.783 52.037 -0.005 0.000 0.794 141 A CB -0.462 18.539 19.000 0.001 0.000 1.034 141 A HN 0.786 nan 8.150 nan 0.000 0.491 142 P HA -0.205 nan 4.420 nan 0.000 0.216 142 P C 0.821 178.132 177.300 0.019 0.000 1.150 142 P CA 1.513 64.615 63.100 0.002 0.000 0.837 142 P CB 0.068 31.769 31.700 0.002 0.000 0.786 143 Q N 0.390 120.204 119.800 0.023 0.000 2.077 143 Q HA -0.210 4.133 4.340 0.004 0.000 0.206 143 Q C 2.302 178.325 176.000 0.038 0.000 0.989 143 Q CA 1.879 57.701 55.803 0.032 0.000 0.853 143 Q CB -1.053 27.701 28.738 0.027 0.000 0.907 143 Q HN 0.281 nan 8.270 nan 0.000 0.418 144 E N 0.389 120.607 120.200 0.031 0.000 2.107 144 E HA -0.070 4.283 4.350 0.004 0.000 0.191 144 E C 1.801 178.432 176.600 0.051 0.000 0.982 144 E CA 1.225 57.646 56.400 0.035 0.000 0.809 144 E CB -0.390 29.324 29.700 0.023 0.000 0.756 144 E HN 0.330 nan 8.360 nan 0.000 0.459 145 A N 0.612 123.460 122.820 0.047 0.000 1.877 145 A HA -0.133 4.190 4.320 0.004 0.000 0.216 145 A C 2.346 179.997 177.584 0.110 0.000 1.186 145 A CA 1.585 53.662 52.037 0.066 0.000 0.620 145 A CB -0.756 18.261 19.000 0.029 0.000 0.822 145 A HN 0.342 nan 8.150 nan 0.000 0.443 146 I N -0.151 120.473 120.570 0.091 0.000 2.179 146 I HA -0.253 3.919 4.170 0.004 0.000 0.242 146 I C 1.990 178.209 176.117 0.170 0.000 1.088 146 I CA 1.533 62.915 61.300 0.137 0.000 1.357 146 I CB -0.539 37.520 38.000 0.098 0.000 1.051 146 I HN 0.237 nan 8.210 nan 0.000 0.409 147 D N 0.842 121.307 120.400 0.109 0.000 2.116 147 D HA -0.179 4.464 4.640 0.004 0.000 0.193 147 D C 2.370 178.721 176.300 0.085 0.000 0.998 147 D CA 1.367 55.419 54.000 0.086 0.000 0.836 147 D CB -0.228 40.605 40.800 0.056 0.000 0.951 147 D HN 0.276 nan 8.370 nan 0.000 0.449 148 R N -0.661 119.897 120.500 0.096 0.000 2.092 148 R HA -0.089 4.253 4.340 0.004 0.000 0.231 148 R C 2.301 178.658 176.300 0.096 0.000 1.119 148 R CA 0.703 56.853 56.100 0.084 0.000 0.970 148 R CB -0.423 29.932 30.300 0.092 0.000 0.864 148 R HN 0.205 nan 8.270 nan 0.000 0.440 149 F N 2.160 122.137 119.950 0.045 0.000 2.102 149 F HA -0.156 4.372 4.527 0.001 0.000 0.298 149 F C 1.861 177.693 175.800 0.053 0.000 1.105 149 F CA 1.582 59.613 58.000 0.052 0.000 1.239 149 F CB -0.040 38.991 39.000 0.050 0.000 0.991 149 F HN -0.056 nan 8.300 nan 0.000 0.474 150 E N 0.190 120.405 120.200 0.026 0.000 2.072 150 E HA -0.233 4.120 4.350 0.004 0.000 0.191 150 E C 2.211 178.737 176.600 -0.123 0.000 0.985 150 E CA 1.213 57.584 56.400 -0.047 0.000 0.801 150 E CB -0.286 29.490 29.700 0.126 0.000 0.750 150 E HN 0.384 nan 8.360 nan 0.000 0.452 151 K N 0.818 121.178 120.400 -0.067 0.000 2.057 151 K HA -0.155 4.167 4.320 0.004 0.000 0.207 151 K C 2.132 178.667 176.600 -0.108 0.000 1.049 151 K CA 1.222 57.468 56.287 -0.068 0.000 0.931 151 K CB -0.087 32.395 32.500 -0.029 0.000 0.714 151 K HN 0.077 nan 8.250 nan 0.000 0.440 152 A N 1.126 123.865 122.820 -0.135 0.000 1.898 152 A HA -0.148 4.174 4.320 0.004 0.000 0.216 152 A C 2.082 179.551 177.584 -0.191 0.000 1.181 152 A CA 1.496 53.453 52.037 -0.134 0.000 0.620 152 A CB -0.439 18.500 19.000 -0.103 0.000 0.819 152 A HN 0.282 nan 8.150 nan 0.000 0.442 153 R N -0.920 119.370 120.500 -0.350 0.000 2.115 153 R HA 0.075 4.417 4.340 0.004 0.000 0.226 153 R C 1.396 177.596 176.300 -0.167 0.000 1.100 153 R CA 1.525 57.429 56.100 -0.326 0.000 0.980 153 R CB -0.537 29.386 30.300 -0.629 0.000 0.875 153 R HN 0.938 nan 8.270 nan 0.000 0.445 154 G N -1.375 107.297 108.800 -0.213 0.000 2.157 154 G HA2 -0.209 3.754 3.960 0.004 0.000 0.239 154 G HA3 -0.209 3.754 3.960 0.004 0.000 0.239 154 G C -0.381 174.185 174.900 -0.555 0.000 0.982 154 G CA 0.252 45.152 45.100 -0.333 0.000 0.650 154 G HN 0.503 nan 8.290 nan 0.000 0.527 155 H N -0.538 118.517 119.070 -0.025 0.000 3.046 155 H HA 0.358 4.916 4.556 0.003 0.000 0.361 155 H C -0.386 174.989 175.328 0.078 0.000 1.235 155 H CA -0.725 55.356 56.048 0.057 0.000 1.146 155 H CB 1.312 31.164 29.762 0.150 0.000 1.859 155 H HN 0.184 nan 8.280 nan 0.000 0.548 156 K N 1.568 122.112 120.400 0.239 0.000 2.144 156 K HA 0.351 4.673 4.320 0.004 0.000 0.270 156 K C 0.372 177.109 176.600 0.229 0.000 1.005 156 K CA -0.579 55.831 56.287 0.205 0.000 0.932 156 K CB 1.337 33.921 32.500 0.140 0.000 1.021 156 K HN 0.321 nan 8.250 nan 0.000 0.462 157 I N 2.718 123.430 120.570 0.237 0.000 2.683 157 I HA -0.134 4.039 4.170 0.004 0.000 0.286 157 I C 1.163 177.338 176.117 0.097 0.000 1.175 157 I CA 0.621 62.022 61.300 0.170 0.000 1.429 157 I CB 0.406 38.489 38.000 0.139 0.000 1.371 157 I HN 0.700 nan 8.210 nan 0.000 0.569 158 E N 3.577 123.804 120.200 0.044 0.000 2.201 158 E HA -0.006 4.347 4.350 0.004 0.000 0.193 158 E C 0.570 177.139 176.600 -0.051 0.000 0.957 158 E CA -0.022 56.381 56.400 0.004 0.000 0.858 158 E CB 0.243 29.935 29.700 -0.014 0.000 0.816 158 E HN 0.327 nan 8.360 nan 0.000 0.475 159 R N 2.205 122.631 120.500 -0.123 0.000 2.343 159 R HA 0.006 4.348 4.340 0.004 0.000 0.326 159 R C 0.793 177.009 176.300 -0.141 0.000 1.055 159 R CA 0.386 56.330 56.100 -0.261 0.000 0.961 159 R CB 0.096 29.976 30.300 -0.700 0.000 0.978 159 R HN 0.112 nan 8.270 nan 0.000 0.443 160 Q N 2.364 122.104 119.800 -0.099 0.000 2.061 160 Q HA -0.225 4.117 4.340 0.004 0.000 0.204 160 Q C 1.162 177.165 176.000 0.006 0.000 0.984 160 Q CA 1.992 57.778 55.803 -0.028 0.000 0.846 160 Q CB -0.087 28.634 28.738 -0.027 0.000 0.902 160 Q HN 0.767 nan 8.270 nan 0.000 0.421 161 N N -0.430 118.261 118.700 -0.015 0.000 2.396 161 N HA -0.174 4.569 4.740 0.004 0.000 0.180 161 N C 1.198 176.807 175.510 0.164 0.000 1.028 161 N CA 1.144 54.223 53.050 0.049 0.000 0.893 161 N CB -0.444 38.058 38.487 0.025 0.000 0.967 161 N HN 0.231 nan 8.380 nan 0.000 0.440 162 Y N 1.095 121.344 120.300 -0.084 0.000 2.163 162 Y HA 0.039 4.593 4.550 0.007 0.000 0.288 162 Y C 2.640 178.593 175.900 0.087 0.000 1.136 162 Y CA 0.170 58.225 58.100 -0.075 0.000 1.147 162 Y CB -0.835 37.582 38.460 -0.072 0.000 0.987 162 Y HN -0.079 nan 8.280 nan 0.000 0.509 163 V N 0.180 120.231 119.914 0.230 0.000 2.295 163 V HA -0.335 3.787 4.120 0.004 0.000 0.246 163 V C 2.410 178.575 176.094 0.119 0.000 1.049 163 V CA 2.237 64.628 62.300 0.151 0.000 1.024 163 V CB -0.744 31.139 31.823 0.100 0.000 0.648 163 V HN 0.381 nan 8.190 nan 0.000 0.447 164 Q N -0.174 119.685 119.800 0.099 0.000 2.084 164 Q HA -0.298 4.044 4.340 0.004 0.000 0.202 164 Q C 2.013 178.063 176.000 0.083 0.000 0.978 164 Q CA 2.328 58.175 55.803 0.073 0.000 0.844 164 Q CB -0.206 28.564 28.738 0.053 0.000 0.898 164 Q HN 0.748 nan 8.270 nan 0.000 0.426 165 D N -0.419 120.049 120.400 0.113 0.000 2.144 165 D HA -0.146 4.497 4.640 0.004 0.000 0.199 165 D C 1.812 178.194 176.300 0.136 0.000 0.984 165 D CA 0.960 55.034 54.000 0.123 0.000 0.834 165 D CB -0.037 40.845 40.800 0.136 0.000 0.955 165 D HN 0.311 nan 8.370 nan 0.000 0.465 166 L N -0.297 121.021 121.223 0.158 0.000 2.093 166 L HA -0.099 4.243 4.340 0.004 0.000 0.208 166 L C 2.193 179.087 176.870 0.041 0.000 1.085 166 L CA 0.687 55.569 54.840 0.069 0.000 0.755 166 L CB -0.186 41.898 42.059 0.042 0.000 0.904 166 L HN 0.197 nan 8.230 nan 0.000 0.435 167 L N -1.261 119.994 121.223 0.052 0.000 2.416 167 L HA 0.180 4.522 4.340 0.004 0.000 0.216 167 L C 0.727 177.615 176.870 0.031 0.000 1.098 167 L CA 0.203 55.065 54.840 0.036 0.000 0.840 167 L CB 0.367 42.450 42.059 0.040 0.000 0.981 167 L HN 0.115 nan 8.230 nan 0.000 0.462 168 I N 0.000 120.591 120.570 0.036 0.000 2.984 168 I HA 0.000 4.172 4.170 0.004 0.000 0.288 168 I CA 0.000 61.317 61.300 0.028 0.000 1.566 168 I CB 0.000 38.017 38.000 0.027 0.000 1.214 168 I HN 0.000 nan 8.210 nan 0.000 0.494