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 1j7j_1_B DATA FIRST_RESID 3 DATA SEQUENCE HTVEVMIPEA EIKARIAELG RQITERYKDS GSEMVLVGLL RGSFMFMADL DATA SEQUENCE CREVQVPHEV DFMTASXXXX XXXXXRDVKI LKDLDEDIRG KDVLIVEDII DATA SEQUENCE DSGNTLSKVR EILGLREPKS LAICTLLDKP SRREVDVPVE FVGFSIPDEF DATA SEQUENCE VVGYGIDYAQ RYRHLPYVGK VVL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.358 175.328 0.050 0.000 0.993 3 H CA 0.000 56.071 56.048 0.039 0.000 1.023 3 H CB 0.000 29.778 29.762 0.026 0.000 1.292 4 T N 0.743 115.248 114.554 -0.083 0.000 2.907 4 T HA 0.552 4.902 4.350 0.001 0.000 0.290 4 T C -0.683 173.969 174.700 -0.080 0.000 1.066 4 T CA -0.601 61.416 62.100 -0.139 0.000 1.012 4 T CB 2.053 70.885 68.868 -0.060 0.000 1.184 4 T HN 0.416 nan 8.240 nan 0.000 0.522 5 V N 2.262 122.113 119.914 -0.103 0.000 2.409 5 V HA 0.387 4.508 4.120 0.001 0.000 0.290 5 V C -0.319 175.750 176.094 -0.041 0.000 1.017 5 V CA -0.712 61.526 62.300 -0.103 0.000 0.841 5 V CB 1.385 33.054 31.823 -0.257 0.000 1.003 5 V HN 0.805 nan 8.190 nan 0.000 0.426 6 E N 2.914 123.098 120.200 -0.026 0.000 2.227 6 E HA 0.592 4.942 4.350 0.001 0.000 0.268 6 E C -0.918 175.671 176.600 -0.020 0.000 0.990 6 E CA -0.910 55.468 56.400 -0.037 0.000 0.856 6 E CB 2.578 32.252 29.700 -0.042 0.000 1.159 6 E HN 0.387 nan 8.360 nan 0.000 0.401 7 V N 2.519 122.369 119.914 -0.106 0.000 2.614 7 V HA 0.019 4.139 4.120 0.001 0.000 0.291 7 V C 0.744 176.790 176.094 -0.081 0.000 1.049 7 V CA 0.478 62.692 62.300 -0.143 0.000 1.038 7 V CB 1.087 32.684 31.823 -0.376 0.000 0.980 7 V HN 0.805 nan 8.190 nan 0.000 0.481 8 M N 4.187 123.758 119.600 -0.048 0.000 2.925 8 M HA 0.423 4.903 4.480 0.001 0.000 0.249 8 M C -0.039 176.178 176.300 -0.139 0.000 1.439 8 M CA 0.991 56.239 55.300 -0.087 0.000 1.217 8 M CB 0.779 33.325 32.600 -0.090 0.000 1.245 8 M HN 0.462 nan 8.290 nan 0.000 0.552 9 I N 1.942 122.415 120.570 -0.162 0.000 2.439 9 I HA 0.389 4.559 4.170 0.001 0.000 0.283 9 I C -2.515 173.518 176.117 -0.141 0.000 1.023 9 I CA -2.142 59.004 61.300 -0.256 0.000 1.100 9 I CB 1.435 39.107 38.000 -0.547 0.000 1.238 9 I HN -0.039 nan 8.210 nan 0.000 0.445 10 P HA 0.005 nan 4.420 nan 0.000 0.269 10 P C 0.838 178.127 177.300 -0.018 0.000 1.209 10 P CA -0.069 62.989 63.100 -0.070 0.000 0.776 10 P CB 0.833 32.487 31.700 -0.077 0.000 0.876 11 E N 2.830 123.062 120.200 0.053 0.000 2.114 11 E HA -0.306 4.044 4.350 0.001 0.000 0.199 11 E C 1.574 178.205 176.600 0.051 0.000 1.008 11 E CA 1.810 58.260 56.400 0.083 0.000 0.810 11 E CB -0.432 29.352 29.700 0.139 0.000 0.739 11 E HN 0.460 nan 8.360 nan 0.000 0.456 12 A N 0.798 123.640 122.820 0.036 0.000 1.969 12 A HA -0.206 4.114 4.320 0.001 0.000 0.218 12 A C 2.057 179.668 177.584 0.045 0.000 1.169 12 A CA 1.546 53.607 52.037 0.039 0.000 0.635 12 A CB -0.489 18.526 19.000 0.026 0.000 0.810 12 A HN 0.491 nan 8.150 nan 0.000 0.445 13 E N -0.112 120.109 120.200 0.034 0.000 2.072 13 E HA -0.116 4.235 4.350 0.001 0.000 0.190 13 E C 1.841 178.534 176.600 0.154 0.000 0.982 13 E CA 0.959 57.408 56.400 0.081 0.000 0.803 13 E CB -0.193 29.535 29.700 0.047 0.000 0.755 13 E HN 0.668 nan 8.360 nan 0.000 0.453 14 I N 1.234 121.836 120.570 0.054 0.000 2.163 14 I HA -0.309 3.861 4.170 0.001 0.000 0.243 14 I C 2.717 178.895 176.117 0.102 0.000 1.085 14 I CA 1.309 62.640 61.300 0.052 0.000 1.347 14 I CB -0.345 37.521 38.000 -0.223 0.000 1.044 14 I HN 0.103 nan 8.210 nan 0.000 0.408 15 K N 1.383 121.833 120.400 0.084 0.000 2.026 15 K HA -0.199 4.122 4.320 0.001 0.000 0.208 15 K C 2.252 178.903 176.600 0.085 0.000 1.048 15 K CA 1.578 57.923 56.287 0.097 0.000 0.929 15 K CB -0.145 32.407 32.500 0.087 0.000 0.713 15 K HN 0.289 nan 8.250 nan 0.000 0.439 16 A N 1.338 124.204 122.820 0.077 0.000 1.908 16 A HA -0.200 4.121 4.320 0.001 0.000 0.218 16 A C 2.117 179.729 177.584 0.048 0.000 1.181 16 A CA 1.825 53.897 52.037 0.058 0.000 0.627 16 A CB -0.548 18.485 19.000 0.055 0.000 0.818 16 A HN 0.343 nan 8.150 nan 0.000 0.445 17 R N 0.188 120.729 120.500 0.067 0.000 2.092 17 R HA 0.052 4.392 4.340 0.001 0.000 0.231 17 R C 1.749 178.055 176.300 0.010 0.000 1.119 17 R CA 1.531 57.617 56.100 -0.022 0.000 0.970 17 R CB -0.632 29.574 30.300 -0.157 0.000 0.864 17 R HN 0.568 nan 8.270 nan 0.000 0.440 18 I N 0.253 120.875 120.570 0.087 0.000 2.315 18 I HA -0.198 3.972 4.170 0.001 0.000 0.248 18 I C 2.217 178.371 176.117 0.061 0.000 1.117 18 I CA 1.206 62.580 61.300 0.123 0.000 1.404 18 I CB -0.516 37.599 38.000 0.192 0.000 1.071 18 I HN 0.282 nan 8.210 nan 0.000 0.419 19 A N 0.709 123.559 122.820 0.049 0.000 1.933 19 A HA -0.268 4.053 4.320 0.001 0.000 0.218 19 A C 2.217 179.808 177.584 0.012 0.000 1.175 19 A CA 2.143 54.197 52.037 0.029 0.000 0.628 19 A CB -0.483 18.536 19.000 0.031 0.000 0.814 19 A HN 0.431 nan 8.150 nan 0.000 0.444 20 E N 0.257 120.461 120.200 0.007 0.000 2.046 20 E HA -0.082 4.268 4.350 0.001 0.000 0.190 20 E C 1.834 178.431 176.600 -0.004 0.000 0.982 20 E CA 1.139 57.538 56.400 -0.002 0.000 0.800 20 E CB -0.482 29.208 29.700 -0.016 0.000 0.756 20 E HN 0.554 nan 8.360 nan 0.000 0.449 21 L N -0.050 121.169 121.223 -0.006 0.000 2.042 21 L HA -0.131 4.209 4.340 0.001 0.000 0.210 21 L C 2.480 179.296 176.870 -0.089 0.000 1.076 21 L CA 1.400 56.228 54.840 -0.021 0.000 0.749 21 L CB -0.858 41.213 42.059 0.020 0.000 0.893 21 L HN 0.372 nan 8.230 nan 0.000 0.432 22 G N -0.591 108.172 108.800 -0.062 0.000 2.440 22 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 22 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 22 G C 1.754 176.617 174.900 -0.062 0.000 1.154 22 G CA 0.512 45.562 45.100 -0.083 0.000 0.767 22 G HN 0.256 nan 8.290 nan 0.000 0.552 23 R N -0.032 120.452 120.500 -0.027 0.000 2.096 23 R HA -0.070 4.270 4.340 0.001 0.000 0.235 23 R C 2.911 179.213 176.300 0.004 0.000 1.127 23 R CA 1.635 57.731 56.100 -0.007 0.000 0.968 23 R CB -0.189 30.114 30.300 0.005 0.000 0.861 23 R HN 0.517 nan 8.270 nan 0.000 0.440 24 Q N -0.026 119.780 119.800 0.009 0.000 2.083 24 Q HA -0.107 4.233 4.340 0.001 0.000 0.198 24 Q C 2.169 178.202 176.000 0.056 0.000 0.969 24 Q CA 1.178 57.025 55.803 0.074 0.000 0.838 24 Q CB -0.074 28.769 28.738 0.175 0.000 0.900 24 Q HN 0.361 nan 8.270 nan 0.000 0.436 25 I N 0.824 121.311 120.570 -0.137 0.000 2.264 25 I HA -0.266 3.905 4.170 0.001 0.000 0.248 25 I C 2.136 178.293 176.117 0.066 0.000 1.111 25 I CA 1.190 62.386 61.300 -0.174 0.000 1.382 25 I CB -0.312 37.452 38.000 -0.393 0.000 1.060 25 I HN 0.216 nan 8.210 nan 0.000 0.418 26 T N -0.235 114.324 114.554 0.008 0.000 2.777 26 T HA -0.153 4.197 4.350 0.001 0.000 0.266 26 T C 1.888 176.624 174.700 0.061 0.000 1.040 26 T CA 1.055 63.177 62.100 0.038 0.000 1.141 26 T CB -0.153 68.722 68.868 0.011 0.000 0.868 26 T HN 0.256 nan 8.240 nan 0.000 0.444 27 E N 0.931 121.157 120.200 0.044 0.000 2.110 27 E HA -0.102 4.249 4.350 0.001 0.000 0.193 27 E C 2.414 179.024 176.600 0.018 0.000 0.988 27 E CA 0.960 57.380 56.400 0.032 0.000 0.804 27 E CB -0.140 29.578 29.700 0.030 0.000 0.745 27 E HN 0.224 nan 8.360 nan 0.000 0.458 28 R N -0.233 120.279 120.500 0.020 0.000 2.073 28 R HA -0.137 4.203 4.340 0.001 0.000 0.234 28 R C 1.735 177.881 176.300 -0.258 0.000 1.134 28 R CA 1.554 57.579 56.100 -0.126 0.000 0.952 28 R CB -0.570 29.649 30.300 -0.134 0.000 0.850 28 R HN 0.194 nan 8.270 nan 0.000 0.433 29 Y N 0.211 120.523 120.300 0.020 0.000 2.457 29 Y HA 0.250 4.800 4.550 0.001 0.000 0.263 29 Y C 1.693 177.593 175.900 -0.000 0.000 1.164 29 Y CA 0.042 58.145 58.100 0.005 0.000 1.274 29 Y CB -0.001 38.447 38.460 -0.020 0.000 1.097 29 Y HN 0.063 nan 8.280 nan 0.000 0.523 30 K N 1.245 121.715 120.400 0.116 0.000 2.207 30 K HA -0.258 4.062 4.320 0.001 0.000 0.208 30 K C -0.233 176.402 176.600 0.058 0.000 1.046 30 K CA 2.343 58.673 56.287 0.072 0.000 0.929 30 K CB -0.102 32.423 32.500 0.041 0.000 0.720 30 K HN 0.454 nan 8.250 nan 0.000 0.463 31 D N -1.626 118.804 120.400 0.050 0.000 2.692 31 D HA 0.007 4.647 4.640 0.001 0.000 0.290 31 D C 0.775 177.100 176.300 0.040 0.000 1.455 31 D CA 0.162 54.185 54.000 0.039 0.000 0.796 31 D CB 0.380 41.192 40.800 0.021 0.000 1.131 31 D HN 0.147 nan 8.370 nan 0.000 0.467 32 S N 0.115 115.853 115.700 0.064 0.000 2.423 32 S HA 0.118 4.588 4.470 0.001 0.000 0.231 32 S C 1.978 176.609 174.600 0.052 0.000 1.014 32 S CA 0.462 58.700 58.200 0.063 0.000 0.965 32 S CB -0.884 62.382 63.200 0.110 0.000 0.785 32 S HN 0.703 nan 8.310 nan 0.000 0.495 33 G N 0.488 109.320 108.800 0.052 0.000 2.323 33 G HA2 -0.184 3.776 3.960 0.001 0.000 0.292 33 G HA3 -0.184 3.776 3.960 0.001 0.000 0.292 33 G C -0.019 174.902 174.900 0.035 0.000 1.040 33 G CA 0.432 45.555 45.100 0.038 0.000 0.942 33 G HN 0.717 nan 8.290 nan 0.000 0.506 34 S N -1.043 114.683 115.700 0.043 0.000 2.627 34 S HA 0.546 5.017 4.470 0.001 0.000 0.283 34 S C 0.008 174.625 174.600 0.029 0.000 1.127 34 S CA -0.884 57.337 58.200 0.035 0.000 0.863 34 S CB 1.796 65.022 63.200 0.044 0.000 1.121 34 S HN 0.444 nan 8.310 nan 0.000 0.479 35 E N 1.052 121.262 120.200 0.017 0.000 2.404 35 E HA 0.250 4.601 4.350 0.001 0.000 0.261 35 E C -0.600 175.996 176.600 -0.007 0.000 1.074 35 E CA 0.195 56.599 56.400 0.007 0.000 0.917 35 E CB 0.674 30.375 29.700 0.001 0.000 0.965 35 E HN 0.382 nan 8.360 nan 0.000 0.433 36 M N 2.302 121.890 119.600 -0.020 0.000 2.464 36 M HA 0.412 4.893 4.480 0.001 0.000 0.308 36 M C -1.844 174.420 176.300 -0.059 0.000 1.127 36 M CA -0.798 54.455 55.300 -0.079 0.000 0.913 36 M CB 1.717 34.233 32.600 -0.141 0.000 1.689 36 M HN 0.240 nan 8.290 nan 0.000 0.445 37 V N 4.796 124.642 119.914 -0.113 0.000 2.638 37 V HA 0.499 4.619 4.120 0.001 0.000 0.306 37 V C -1.169 174.828 176.094 -0.160 0.000 1.052 37 V CA -0.793 61.451 62.300 -0.093 0.000 0.885 37 V CB 1.821 33.599 31.823 -0.075 0.000 0.999 37 V HN 0.708 nan 8.190 nan 0.000 0.424 38 L N 4.931 126.060 121.223 -0.157 0.000 2.272 38 L HA 0.592 4.933 4.340 0.001 0.000 0.289 38 L C -0.205 176.523 176.870 -0.238 0.000 1.032 38 L CA -0.024 54.682 54.840 -0.223 0.000 0.810 38 L CB 1.826 43.733 42.059 -0.252 0.000 1.205 38 L HN 0.483 nan 8.230 nan 0.000 0.422 39 V N 3.464 123.254 119.914 -0.207 0.000 2.334 39 V HA 0.615 4.735 4.120 0.001 0.000 0.281 39 V C 0.679 176.658 176.094 -0.191 0.000 1.016 39 V CA -0.697 61.475 62.300 -0.214 0.000 0.832 39 V CB 1.192 32.952 31.823 -0.106 0.000 0.999 39 V HN 0.830 nan 8.190 nan 0.000 0.439 40 G N 4.521 113.120 108.800 -0.336 0.000 2.420 40 G HA2 0.595 4.556 3.960 0.001 0.000 0.284 40 G HA3 0.595 4.556 3.960 0.001 0.000 0.284 40 G C -0.675 174.322 174.900 0.162 0.000 1.177 40 G CA -0.598 44.463 45.100 -0.066 0.000 0.841 40 G HN 0.619 nan 8.290 nan 0.000 0.527 41 L N 2.348 123.690 121.223 0.199 0.000 2.262 41 L HA 0.332 4.672 4.340 0.001 0.000 0.288 41 L C 0.271 177.276 176.870 0.224 0.000 1.035 41 L CA -0.494 54.458 54.840 0.187 0.000 0.820 41 L CB 1.042 43.181 42.059 0.134 0.000 1.204 41 L HN 0.220 nan 8.230 nan 0.000 0.424 42 L N 2.962 124.314 121.223 0.215 0.000 2.439 42 L HA 0.286 4.626 4.340 0.001 0.000 0.261 42 L C 1.211 178.147 176.870 0.110 0.000 1.153 42 L CA -0.656 54.279 54.840 0.159 0.000 0.808 42 L CB 1.076 43.184 42.059 0.083 0.000 1.126 42 L HN 0.650 nan 8.230 nan 0.000 0.460 43 R N 1.076 121.632 120.500 0.094 0.000 2.093 43 R HA -0.005 4.336 4.340 0.001 0.000 0.224 43 R C 1.920 178.349 176.300 0.216 0.000 1.101 43 R CA 1.016 57.175 56.100 0.098 0.000 0.979 43 R CB -1.009 29.332 30.300 0.070 0.000 0.877 43 R HN 0.827 nan 8.270 nan 0.000 0.441 44 G N -0.015 108.904 108.800 0.199 0.000 2.509 44 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 44 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 44 G C 1.055 176.078 174.900 0.205 0.000 1.124 44 G CA 0.644 45.867 45.100 0.205 0.000 0.776 44 G HN 0.341 nan 8.290 nan 0.000 0.547 45 S N 0.310 116.167 115.700 0.261 0.000 2.558 45 S HA 0.062 4.533 4.470 0.001 0.000 0.217 45 S C 1.709 176.468 174.600 0.266 0.000 0.975 45 S CA 0.298 58.669 58.200 0.284 0.000 0.912 45 S CB -0.260 63.122 63.200 0.304 0.000 0.776 45 S HN 0.619 nan 8.310 nan 0.000 0.526 46 F N 1.549 121.593 119.950 0.158 0.000 2.126 46 F HA -0.109 4.418 4.527 0.001 0.000 0.299 46 F C 2.036 177.869 175.800 0.055 0.000 1.096 46 F CA 1.359 59.423 58.000 0.107 0.000 1.255 46 F CB -0.497 38.458 39.000 -0.076 0.000 0.997 46 F HN 0.164 nan 8.300 nan 0.000 0.479 47 M N -0.652 118.262 119.600 -1.142 0.000 2.123 47 M HA -0.072 4.408 4.480 0.001 0.000 0.263 47 M C 2.218 178.280 176.300 -0.396 0.000 1.069 47 M CA 1.627 56.346 55.300 -0.968 0.000 1.133 47 M CB -0.449 31.310 32.600 -1.401 0.000 1.356 47 M HN 0.317 nan 8.290 nan 0.000 0.415 48 F N 1.099 120.865 119.950 -0.307 0.000 2.095 48 F HA -0.276 4.252 4.527 0.001 0.000 0.298 48 F C 2.138 177.977 175.800 0.065 0.000 1.104 48 F CA 2.001 60.068 58.000 0.111 0.000 1.232 48 F CB -0.749 38.375 39.000 0.205 0.000 0.987 48 F HN 0.224 nan 8.300 nan 0.000 0.475 49 M N 0.929 120.462 119.600 -0.111 0.000 2.080 49 M HA -0.068 4.413 4.480 0.001 0.000 0.260 49 M C 2.317 178.573 176.300 -0.074 0.000 1.068 49 M CA 2.255 57.458 55.300 -0.162 0.000 1.109 49 M CB -1.205 31.430 32.600 0.058 0.000 1.342 49 M HN 0.162 nan 8.290 nan 0.000 0.405 50 A N 0.043 122.871 122.820 0.013 0.000 1.873 50 A HA -0.232 4.089 4.320 0.001 0.000 0.218 50 A C 1.916 179.505 177.584 0.009 0.000 1.193 50 A CA 2.387 54.444 52.037 0.033 0.000 0.629 50 A CB -1.313 17.708 19.000 0.035 0.000 0.826 50 A HN 0.627 nan 8.150 nan 0.000 0.447 51 D N -0.785 119.625 120.400 0.018 0.000 2.149 51 D HA -0.068 4.572 4.640 0.001 0.000 0.201 51 D C 1.838 178.143 176.300 0.008 0.000 0.972 51 D CA 1.063 55.103 54.000 0.067 0.000 0.835 51 D CB -0.397 40.527 40.800 0.207 0.000 0.966 51 D HN 0.346 nan 8.370 nan 0.000 0.476 52 L N 1.276 122.425 121.223 -0.123 0.000 2.005 52 L HA -0.128 4.212 4.340 0.001 0.000 0.207 52 L C 2.543 179.325 176.870 -0.147 0.000 1.072 52 L CA 1.595 56.301 54.840 -0.223 0.000 0.744 52 L CB -0.736 40.956 42.059 -0.612 0.000 0.895 52 L HN 0.278 nan 8.230 nan 0.000 0.433 53 C N -0.868 118.366 119.300 -0.110 0.000 2.410 53 C HA -0.106 4.354 4.460 0.001 0.000 0.281 53 C C 2.613 177.647 174.990 0.074 0.000 1.318 53 C CA 0.579 59.615 59.018 0.030 0.000 1.776 53 C CB -1.606 26.218 27.740 0.140 0.000 1.942 53 C HN 0.510 nan 8.230 nan 0.000 0.508 54 R N 0.826 121.342 120.500 0.026 0.000 2.237 54 R HA -0.010 4.331 4.340 0.001 0.000 0.219 54 R C 1.749 178.064 176.300 0.026 0.000 1.080 54 R CA 1.070 57.187 56.100 0.029 0.000 0.995 54 R CB -0.119 30.196 30.300 0.025 0.000 0.875 54 R HN 0.646 nan 8.270 nan 0.000 0.462 55 E N -0.078 120.127 120.200 0.008 0.000 2.481 55 E HA 0.054 4.404 4.350 0.001 0.000 0.198 55 E C -0.208 176.381 176.600 -0.017 0.000 1.027 55 E CA 0.184 56.584 56.400 -0.001 0.000 0.900 55 E CB 0.805 30.501 29.700 -0.006 0.000 0.993 55 E HN -0.024 nan 8.360 nan 0.000 0.482 56 V N 2.894 122.797 119.914 -0.019 0.000 2.339 56 V HA 0.077 4.198 4.120 0.001 0.000 0.261 56 V C 0.731 176.851 176.094 0.043 0.000 1.058 56 V CA 0.011 62.277 62.300 -0.056 0.000 0.897 56 V CB 0.729 32.408 31.823 -0.240 0.000 1.052 56 V HN 0.046 nan 8.190 nan 0.000 0.480 57 Q N 3.485 123.299 119.800 0.024 0.000 2.642 57 Q HA 0.239 4.579 4.340 0.001 0.000 0.319 57 Q C -0.181 175.851 176.000 0.053 0.000 1.030 57 Q CA -0.056 55.773 55.803 0.043 0.000 0.943 57 Q CB 0.667 29.421 28.738 0.025 0.000 1.323 57 Q HN 0.749 nan 8.270 nan 0.000 0.419 58 V N -2.979 116.989 119.914 0.090 0.000 2.760 58 V HA 0.583 4.703 4.120 0.001 0.000 0.309 58 V C -2.960 173.240 176.094 0.177 0.000 1.077 58 V CA -3.110 59.243 62.300 0.089 0.000 0.910 58 V CB 2.035 33.887 31.823 0.048 0.000 1.008 58 V HN 0.028 nan 8.190 nan 0.000 0.424 59 P HA 0.311 nan 4.420 nan 0.000 0.261 59 P C -0.950 176.421 177.300 0.118 0.000 1.183 59 P CA 0.890 64.024 63.100 0.056 0.000 0.761 59 P CB -0.244 31.468 31.700 0.019 0.000 0.785 60 H N -0.606 118.424 119.070 -0.068 0.000 2.990 60 H HA 0.650 5.206 4.556 0.001 0.000 0.336 60 H C -1.065 174.214 175.328 -0.082 0.000 1.306 60 H CA -1.169 54.825 56.048 -0.090 0.000 1.118 60 H CB 1.207 30.889 29.762 -0.133 0.000 1.856 60 H HN 0.201 nan 8.280 nan 0.000 0.538 61 E N 0.357 120.573 120.200 0.026 0.000 2.235 61 E HA 0.585 4.935 4.350 0.001 0.000 0.265 61 E C -1.088 175.509 176.600 -0.006 0.000 0.940 61 E CA -1.351 55.023 56.400 -0.042 0.000 0.819 61 E CB 3.046 32.726 29.700 -0.033 0.000 1.206 61 E HN 0.333 nan 8.360 nan 0.000 0.409 62 V N 1.835 121.712 119.914 -0.061 0.000 2.487 62 V HA 0.382 4.502 4.120 0.001 0.000 0.298 62 V C -0.680 175.307 176.094 -0.179 0.000 1.028 62 V CA -0.626 61.596 62.300 -0.129 0.000 0.860 62 V CB 1.794 33.555 31.823 -0.103 0.000 0.991 62 V HN 0.658 nan 8.190 nan 0.000 0.427 63 D N 2.047 122.252 120.400 -0.325 0.000 2.531 63 D HA 0.675 5.315 4.640 0.001 0.000 0.244 63 D C -1.515 174.463 176.300 -0.536 0.000 1.090 63 D CA -0.214 53.645 54.000 -0.235 0.000 0.989 63 D CB 2.528 43.266 40.800 -0.104 0.000 1.433 63 D HN 0.236 nan 8.370 nan 0.000 0.492 64 F N 0.161 120.119 119.950 0.014 0.000 2.613 64 F HA 0.570 5.098 4.527 0.001 0.000 0.314 64 F C 0.056 175.868 175.800 0.020 0.000 1.075 64 F CA -0.869 57.144 58.000 0.022 0.000 0.945 64 F CB 1.839 40.854 39.000 0.026 0.000 1.310 64 F HN 0.220 nan 8.300 nan 0.000 0.467 65 M N 0.003 119.743 119.600 0.234 0.000 2.520 65 M HA 0.732 5.212 4.480 0.001 0.000 0.280 65 M C -1.920 174.459 176.300 0.132 0.000 1.232 65 M CA -0.488 54.896 55.300 0.139 0.000 0.892 65 M CB 2.524 35.173 32.600 0.082 0.000 1.728 65 M HN 0.416 nan 8.290 nan 0.000 0.475 66 T N 1.868 116.476 114.554 0.090 0.000 2.809 66 T HA 0.842 5.192 4.350 0.001 0.000 0.284 66 T C -0.560 174.173 174.700 0.056 0.000 0.992 66 T CA -0.462 61.682 62.100 0.073 0.000 0.957 66 T CB 1.465 70.363 68.868 0.051 0.000 0.942 66 T HN 0.841 nan 8.240 nan 0.000 0.439 67 A N 2.717 125.571 122.820 0.057 0.000 2.414 67 A HA 1.063 5.384 4.320 0.001 0.000 0.278 67 A C -0.008 177.602 177.584 0.042 0.000 1.228 67 A CA -0.369 51.696 52.037 0.046 0.000 0.857 67 A CB 1.259 20.288 19.000 0.048 0.000 1.389 67 A HN 1.706 nan 8.150 nan 0.000 0.452 79 D N 1.833 122.243 120.400 0.016 0.000 2.424 79 D HA 0.105 4.746 4.640 0.001 0.000 0.244 79 D C -0.244 176.067 176.300 0.019 0.000 1.134 79 D CA 0.273 54.283 54.000 0.017 0.000 0.881 79 D CB 1.332 42.141 40.800 0.015 0.000 1.191 79 D HN -0.188 nan 8.370 nan 0.000 0.445 80 V N 3.821 123.748 119.914 0.021 0.000 2.439 80 V HA 0.074 4.195 4.120 0.001 0.000 0.271 80 V C 0.605 176.713 176.094 0.023 0.000 1.040 80 V CA 0.144 62.459 62.300 0.024 0.000 1.002 80 V CB 0.146 31.984 31.823 0.026 0.000 1.000 80 V HN 0.325 nan 8.190 nan 0.000 0.477 81 K N 5.252 125.666 120.400 0.023 0.000 2.281 81 K HA 0.606 4.927 4.320 0.001 0.000 0.242 81 K C -1.025 175.590 176.600 0.025 0.000 0.971 81 K CA -1.020 55.280 56.287 0.022 0.000 0.834 81 K CB 2.176 34.687 32.500 0.019 0.000 1.181 81 K HN 0.326 nan 8.250 nan 0.000 0.435 82 I N 3.913 124.497 120.570 0.024 0.000 2.291 82 I HA 0.052 4.223 4.170 0.001 0.000 0.292 82 I C 1.110 177.241 176.117 0.024 0.000 1.064 82 I CA 0.140 61.456 61.300 0.026 0.000 1.269 82 I CB 0.135 38.150 38.000 0.025 0.000 1.418 82 I HN 0.605 nan 8.210 nan 0.000 0.485 83 L N 4.573 125.812 121.223 0.026 0.000 2.307 83 L HA 0.053 4.394 4.340 0.001 0.000 0.211 83 L C 0.600 177.482 176.870 0.020 0.000 1.099 83 L CA 0.688 55.540 54.840 0.020 0.000 0.816 83 L CB -0.171 41.900 42.059 0.020 0.000 0.952 83 L HN 0.452 nan 8.230 nan 0.000 0.455 84 K N 0.098 120.516 120.400 0.029 0.000 2.616 84 K HA 0.233 4.554 4.320 0.001 0.000 0.255 84 K C -1.333 175.293 176.600 0.043 0.000 0.995 84 K CA -0.332 55.975 56.287 0.032 0.000 0.860 84 K CB 1.150 33.670 32.500 0.033 0.000 1.264 84 K HN -0.216 nan 8.250 nan 0.000 0.451 85 D N 2.262 122.684 120.400 0.037 0.000 2.411 85 D HA 0.235 4.875 4.640 0.001 0.000 0.251 85 D C -0.089 176.238 176.300 0.046 0.000 1.201 85 D CA -0.363 53.660 54.000 0.038 0.000 0.996 85 D CB 0.798 41.614 40.800 0.027 0.000 1.101 85 D HN 0.386 nan 8.370 nan 0.000 0.504 86 L N 1.550 122.797 121.223 0.039 0.000 2.473 86 L HA 0.030 4.370 4.340 0.001 0.000 0.268 86 L C 1.532 178.422 176.870 0.032 0.000 1.215 86 L CA 0.564 55.426 54.840 0.037 0.000 0.823 86 L CB 0.173 42.241 42.059 0.016 0.000 1.099 86 L HN 0.353 nan 8.230 nan 0.000 0.483 87 D N -0.387 120.034 120.400 0.035 0.000 2.240 87 D HA 0.006 4.646 4.640 0.001 0.000 0.206 87 D C 0.344 176.654 176.300 0.016 0.000 0.963 87 D CA 0.629 54.646 54.000 0.028 0.000 0.863 87 D CB 0.515 41.336 40.800 0.036 0.000 0.973 87 D HN 0.455 nan 8.370 nan 0.000 0.501 88 E N 1.204 121.409 120.200 0.009 0.000 2.250 88 E HA 0.217 4.567 4.350 0.001 0.000 0.265 88 E C -0.306 176.294 176.600 -0.000 0.000 1.033 88 E CA -0.414 55.987 56.400 0.001 0.000 0.888 88 E CB 1.155 30.850 29.700 -0.008 0.000 1.151 88 E HN -0.030 nan 8.360 nan 0.000 0.412 89 D N 1.097 121.496 120.400 -0.001 0.000 2.255 89 D HA 0.206 4.847 4.640 0.001 0.000 0.249 89 D C 1.061 177.359 176.300 -0.003 0.000 1.078 89 D CA -0.175 53.825 54.000 -0.000 0.000 0.896 89 D CB 1.064 41.865 40.800 0.002 0.000 1.194 89 D HN 0.396 nan 8.370 nan 0.000 0.429 90 I N -1.285 119.283 120.570 -0.002 0.000 4.154 90 I HA 0.234 4.405 4.170 0.001 0.000 0.334 90 I C 0.784 176.903 176.117 0.002 0.000 1.371 90 I CA -0.539 60.758 61.300 -0.004 0.000 1.110 90 I CB 0.358 38.354 38.000 -0.007 0.000 1.085 90 I HN 0.032 nan 8.210 nan 0.000 0.398 91 R N 2.762 123.265 120.500 0.005 0.000 2.486 91 R HA 0.154 4.494 4.340 0.001 0.000 0.303 91 R C 1.193 177.498 176.300 0.009 0.000 0.958 91 R CA 1.530 57.635 56.100 0.008 0.000 1.077 91 R CB -0.059 30.245 30.300 0.007 0.000 0.921 91 R HN 0.617 nan 8.270 nan 0.000 0.406 92 G N 3.035 111.842 108.800 0.013 0.000 2.148 92 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 92 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 92 G C -0.361 174.550 174.900 0.017 0.000 0.981 92 G CA 0.664 45.774 45.100 0.015 0.000 0.670 92 G HN 0.594 nan 8.290 nan 0.000 0.528 93 K N 0.199 120.607 120.400 0.015 0.000 2.281 93 K HA 0.452 4.773 4.320 0.001 0.000 0.242 93 K C -0.964 175.647 176.600 0.018 0.000 0.971 93 K CA -1.063 55.231 56.287 0.011 0.000 0.834 93 K CB 1.336 33.833 32.500 -0.005 0.000 1.181 93 K HN 0.021 nan 8.250 nan 0.000 0.435 94 D N 1.834 122.246 120.400 0.020 0.000 2.343 94 D HA 0.131 4.772 4.640 0.001 0.000 0.255 94 D C -0.623 175.640 176.300 -0.062 0.000 1.187 94 D CA 0.053 54.076 54.000 0.039 0.000 0.875 94 D CB 1.289 42.148 40.800 0.098 0.000 1.136 94 D HN 0.024 nan 8.370 nan 0.000 0.469 95 V N 3.594 123.493 119.914 -0.025 0.000 2.495 95 V HA 0.315 4.435 4.120 0.001 0.000 0.298 95 V C -0.203 175.855 176.094 -0.061 0.000 1.031 95 V CA -0.890 61.371 62.300 -0.064 0.000 0.871 95 V CB 1.927 33.736 31.823 -0.023 0.000 0.988 95 V HN 0.297 nan 8.190 nan 0.000 0.432 96 L N 6.546 127.688 121.223 -0.135 0.000 2.342 96 L HA 0.617 4.957 4.340 0.001 0.000 0.276 96 L C -0.441 176.385 176.870 -0.073 0.000 0.997 96 L CA 0.091 54.877 54.840 -0.091 0.000 0.838 96 L CB 1.138 43.066 42.059 -0.219 0.000 1.224 96 L HN 0.537 nan 8.230 nan 0.000 0.416 97 I N 5.405 125.975 120.570 0.001 0.000 2.496 97 I HA 0.236 4.407 4.170 0.001 0.000 0.285 97 I C -0.427 175.711 176.117 0.035 0.000 1.080 97 I CA -0.426 60.880 61.300 0.011 0.000 1.404 97 I CB 1.253 39.280 38.000 0.046 0.000 1.403 97 I HN 0.284 nan 8.210 nan 0.000 0.539 98 V N 5.977 125.903 119.914 0.019 0.000 2.334 98 V HA 0.310 4.430 4.120 0.001 0.000 0.281 98 V C -0.141 176.067 176.094 0.190 0.000 1.016 98 V CA -0.498 61.843 62.300 0.069 0.000 0.832 98 V CB 1.368 33.130 31.823 -0.101 0.000 0.999 98 V HN 0.689 nan 8.190 nan 0.000 0.439 99 E N 3.072 123.447 120.200 0.291 0.000 2.244 99 E HA 0.420 4.771 4.350 0.001 0.000 0.266 99 E C 0.330 177.104 176.600 0.291 0.000 0.914 99 E CA -0.558 55.991 56.400 0.249 0.000 0.794 99 E CB 1.840 31.636 29.700 0.160 0.000 1.210 99 E HN 0.621 nan 8.360 nan 0.000 0.414 100 D N 3.230 123.740 120.400 0.184 0.000 2.259 100 D HA 0.077 4.718 4.640 0.001 0.000 0.216 100 D C 0.586 176.871 176.300 -0.025 0.000 0.961 100 D CA 0.325 54.367 54.000 0.069 0.000 0.878 100 D CB 0.480 41.347 40.800 0.110 0.000 1.009 100 D HN 0.355 nan 8.370 nan 0.000 0.490 101 I N -0.159 120.422 120.570 0.018 0.000 2.680 101 I HA 0.360 4.530 4.170 0.001 0.000 0.291 101 I C -1.768 174.361 176.117 0.020 0.000 1.244 101 I CA -0.946 60.352 61.300 -0.004 0.000 1.042 101 I CB 2.279 40.264 38.000 -0.026 0.000 1.277 101 I HN -0.212 nan 8.210 nan 0.000 0.423 102 I N 7.195 127.776 120.570 0.019 0.000 2.378 102 I HA 0.405 4.575 4.170 0.001 0.000 0.291 102 I C -0.525 175.604 176.117 0.019 0.000 0.992 102 I CA -0.364 60.953 61.300 0.028 0.000 1.154 102 I CB 1.571 39.592 38.000 0.034 0.000 1.315 102 I HN 0.663 nan 8.210 nan 0.000 0.448 103 D N 2.756 123.169 120.400 0.022 0.000 3.074 103 D HA -0.053 4.587 4.640 0.001 0.000 0.227 103 D C 1.667 177.981 176.300 0.024 0.000 1.553 103 D CA 0.756 54.768 54.000 0.021 0.000 1.347 103 D CB -0.676 40.138 40.800 0.022 0.000 1.021 103 D HN 0.377 nan 8.370 nan 0.000 0.260 104 S N -0.519 115.197 115.700 0.027 0.000 2.402 104 S HA 0.184 4.654 4.470 0.001 0.000 0.229 104 S C 2.055 176.670 174.600 0.025 0.000 1.021 104 S CA 1.755 59.970 58.200 0.025 0.000 0.974 104 S CB -0.807 62.410 63.200 0.028 0.000 0.800 104 S HN 1.129 nan 8.310 nan 0.000 0.484 105 G N 1.557 110.373 108.800 0.028 0.000 2.176 105 G HA2 -0.319 3.641 3.960 0.001 0.000 0.253 105 G HA3 -0.319 3.641 3.960 0.001 0.000 0.253 105 G C 0.831 175.748 174.900 0.029 0.000 0.979 105 G CA 0.421 45.538 45.100 0.029 0.000 0.641 105 G HN 0.492 nan 8.290 nan 0.000 0.530 106 N N 0.625 119.342 118.700 0.028 0.000 2.039 106 N HA -0.099 4.642 4.740 0.001 0.000 0.193 106 N C 2.228 177.756 175.510 0.030 0.000 1.044 106 N CA 2.082 55.149 53.050 0.027 0.000 0.847 106 N CB -0.768 37.735 38.487 0.026 0.000 1.030 106 N HN 0.456 nan 8.380 nan 0.000 0.422 107 T N 2.225 116.799 114.554 0.034 0.000 2.708 107 T HA -0.092 4.259 4.350 0.001 0.000 0.266 107 T C 1.978 176.702 174.700 0.040 0.000 1.037 107 T CA 0.556 62.678 62.100 0.037 0.000 1.146 107 T CB -0.371 68.523 68.868 0.042 0.000 0.865 107 T HN 0.033 nan 8.240 nan 0.000 0.435 108 L N 2.004 123.253 121.223 0.042 0.000 2.042 108 L HA -0.100 4.240 4.340 0.001 0.000 0.210 108 L C 2.640 179.534 176.870 0.039 0.000 1.076 108 L CA 2.169 57.036 54.840 0.046 0.000 0.749 108 L CB -1.121 40.968 42.059 0.050 0.000 0.893 108 L HN 0.373 nan 8.230 nan 0.000 0.432 109 S N -1.624 114.096 115.700 0.033 0.000 2.382 109 S HA -0.162 4.309 4.470 0.001 0.000 0.228 109 S C 1.979 176.595 174.600 0.027 0.000 1.027 109 S CA 0.696 58.913 58.200 0.028 0.000 0.991 109 S CB -0.453 62.761 63.200 0.024 0.000 0.823 109 S HN 0.363 nan 8.310 nan 0.000 0.469 110 K N 1.238 121.655 120.400 0.027 0.000 2.057 110 K HA 0.133 4.454 4.320 0.001 0.000 0.206 110 K C 2.275 178.891 176.600 0.027 0.000 1.050 110 K CA 1.036 57.338 56.287 0.026 0.000 0.935 110 K CB -1.090 31.425 32.500 0.025 0.000 0.715 110 K HN 0.375 nan 8.250 nan 0.000 0.439 111 V N 1.392 121.325 119.914 0.032 0.000 2.343 111 V HA -0.228 3.893 4.120 0.001 0.000 0.247 111 V C 2.630 178.742 176.094 0.031 0.000 1.051 111 V CA 1.768 64.088 62.300 0.034 0.000 1.036 111 V CB -0.475 31.373 31.823 0.041 0.000 0.654 111 V HN 0.321 nan 8.190 nan 0.000 0.451 112 R N 0.025 120.545 120.500 0.032 0.000 2.081 112 R HA -0.196 4.145 4.340 0.001 0.000 0.235 112 R C 2.321 178.636 176.300 0.025 0.000 1.131 112 R CA 1.969 58.088 56.100 0.031 0.000 0.960 112 R CB -0.188 30.132 30.300 0.032 0.000 0.856 112 R HN 0.663 nan 8.270 nan 0.000 0.436 113 E N 0.216 120.430 120.200 0.023 0.000 2.051 113 E HA -0.220 4.130 4.350 0.001 0.000 0.192 113 E C 2.107 178.718 176.600 0.019 0.000 0.991 113 E CA 1.599 58.011 56.400 0.020 0.000 0.799 113 E CB -0.225 29.486 29.700 0.018 0.000 0.748 113 E HN 0.405 nan 8.360 nan 0.000 0.449 114 I N 1.272 121.854 120.570 0.020 0.000 2.208 114 I HA -0.297 3.873 4.170 0.001 0.000 0.245 114 I C 2.393 178.521 176.117 0.018 0.000 1.097 114 I CA 1.166 62.478 61.300 0.019 0.000 1.363 114 I CB -0.242 37.771 38.000 0.021 0.000 1.051 114 I HN 0.110 nan 8.210 nan 0.000 0.413 115 L N 0.086 121.321 121.223 0.020 0.000 2.217 115 L HA -0.052 4.288 4.340 0.001 0.000 0.211 115 L C 2.670 179.550 176.870 0.017 0.000 1.107 115 L CA 1.122 55.973 54.840 0.017 0.000 0.783 115 L CB -1.135 40.934 42.059 0.017 0.000 0.919 115 L HN 0.320 nan 8.230 nan 0.000 0.442 116 G N 0.721 109.532 108.800 0.019 0.000 2.442 116 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 116 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 116 G C 1.592 176.501 174.900 0.015 0.000 1.141 116 G CA 0.484 45.595 45.100 0.018 0.000 0.763 116 G HN 0.282 nan 8.290 nan 0.000 0.554 117 L N -0.378 120.854 121.223 0.014 0.000 2.265 117 L HA -0.016 4.325 4.340 0.001 0.000 0.215 117 L C 2.772 179.649 176.870 0.012 0.000 1.117 117 L CA 0.720 55.568 54.840 0.012 0.000 0.782 117 L CB -0.232 41.834 42.059 0.012 0.000 0.914 117 L HN 0.169 nan 8.230 nan 0.000 0.441 118 R N 0.203 120.710 120.500 0.012 0.000 2.310 118 R HA 0.051 4.391 4.340 0.001 0.000 0.202 118 R C -0.207 176.099 176.300 0.011 0.000 0.933 118 R CA -0.058 56.049 56.100 0.011 0.000 1.054 118 R CB 0.036 30.342 30.300 0.010 0.000 0.985 118 R HN 0.270 nan 8.270 nan 0.000 0.489 119 E N 0.571 120.778 120.200 0.013 0.000 2.246 119 E HA -0.134 4.217 4.350 0.001 0.000 0.211 119 E C -2.379 174.231 176.600 0.015 0.000 1.278 119 E CA -0.154 56.255 56.400 0.014 0.000 0.694 119 E CB -0.949 28.758 29.700 0.012 0.000 1.166 119 E HN 0.319 nan 8.360 nan 0.000 0.370 120 P HA -0.077 nan 4.420 nan 0.000 0.272 120 P C 0.586 177.902 177.300 0.027 0.000 1.240 120 P CA -0.043 63.069 63.100 0.020 0.000 0.791 120 P CB 0.910 32.622 31.700 0.021 0.000 0.978 121 K N 0.833 121.252 120.400 0.032 0.000 2.026 121 K HA -0.062 4.258 4.320 0.001 0.000 0.208 121 K C 0.676 177.307 176.600 0.051 0.000 1.048 121 K CA 1.354 57.664 56.287 0.039 0.000 0.929 121 K CB -0.081 32.447 32.500 0.046 0.000 0.713 121 K HN 0.653 nan 8.250 nan 0.000 0.439 122 S N -0.633 115.110 115.700 0.071 0.000 2.579 122 S HA 0.575 5.046 4.470 0.001 0.000 0.272 122 S C -1.470 173.187 174.600 0.094 0.000 1.141 122 S CA -1.185 57.071 58.200 0.092 0.000 0.843 122 S CB 1.981 65.269 63.200 0.145 0.000 1.122 122 S HN 0.089 nan 8.310 nan 0.000 0.468 123 L N 1.225 122.504 121.223 0.094 0.000 2.470 123 L HA 0.940 5.280 4.340 0.001 0.000 0.268 123 L C -0.642 176.291 176.870 0.105 0.000 0.964 123 L CA -0.098 54.791 54.840 0.082 0.000 0.839 123 L CB 1.310 43.400 42.059 0.052 0.000 1.276 123 L HN 1.389 nan 8.230 nan 0.000 0.403 124 A N 4.816 127.714 122.820 0.130 0.000 2.593 124 A HA 0.901 5.221 4.320 0.001 0.000 0.290 124 A C -1.597 176.081 177.584 0.157 0.000 1.126 124 A CA -0.525 51.609 52.037 0.162 0.000 0.695 124 A CB 1.356 20.525 19.000 0.283 0.000 1.290 124 A HN 0.577 nan 8.150 nan 0.000 0.414 125 I N -0.083 120.592 120.570 0.175 0.000 2.608 125 I HA 0.548 4.719 4.170 0.001 0.000 0.295 125 I C -0.816 175.467 176.117 0.277 0.000 1.049 125 I CA -0.595 60.809 61.300 0.173 0.000 1.063 125 I CB 2.091 40.163 38.000 0.120 0.000 1.248 125 I HN 0.692 nan 8.210 nan 0.000 0.424 126 C N 4.422 123.882 119.300 0.267 0.000 2.381 126 C HA 0.687 5.147 4.460 0.001 0.000 0.328 126 C C -0.128 175.067 174.990 0.342 0.000 1.190 126 C CA -0.099 59.124 59.018 0.341 0.000 1.369 126 C CB 0.711 28.593 27.740 0.237 0.000 2.029 126 C HN 0.887 nan 8.230 nan 0.000 0.448 127 T N 4.065 118.780 114.554 0.269 0.000 2.888 127 T HA 0.441 4.792 4.350 0.001 0.000 0.284 127 T C 0.649 175.337 174.700 -0.021 0.000 1.017 127 T CA -0.493 61.709 62.100 0.171 0.000 1.022 127 T CB 1.309 70.230 68.868 0.089 0.000 1.013 127 T HN 0.807 nan 8.240 nan 0.000 0.465 128 L N 4.734 125.711 121.223 -0.410 0.000 2.049 128 L HA 0.483 4.823 4.340 0.001 0.000 0.203 128 L C 0.053 176.817 176.870 -0.176 0.000 1.074 128 L CA 1.590 56.017 54.840 -0.689 0.000 0.749 128 L CB -0.169 41.189 42.059 -1.167 0.000 0.907 128 L HN 0.578 nan 8.230 nan 0.000 0.439 129 L N 0.002 121.150 121.223 -0.125 0.000 2.346 129 L HA 0.446 4.787 4.340 0.001 0.000 0.274 129 L C -1.334 175.532 176.870 -0.006 0.000 1.007 129 L CA -0.765 54.059 54.840 -0.026 0.000 0.818 129 L CB 1.715 43.735 42.059 -0.066 0.000 1.284 129 L HN 0.005 nan 8.230 nan 0.000 0.424 130 D N 1.592 122.003 120.400 0.018 0.000 2.863 130 D HA 0.268 4.908 4.640 0.001 0.000 0.245 130 D C -1.017 175.292 176.300 0.016 0.000 1.211 130 D CA -0.528 53.482 54.000 0.017 0.000 0.888 130 D CB 1.727 42.540 40.800 0.022 0.000 1.483 130 D HN 0.282 nan 8.370 nan 0.000 0.533 131 K N 5.141 125.547 120.400 0.010 0.000 2.360 131 K HA 0.250 4.571 4.320 0.001 0.000 0.235 131 K C -1.681 174.927 176.600 0.013 0.000 1.077 131 K CA -1.663 54.630 56.287 0.010 0.000 1.035 131 K CB 1.594 34.099 32.500 0.008 0.000 1.623 131 K HN 0.330 nan 8.250 nan 0.000 0.462 132 P HA -0.228 nan 4.420 nan 0.000 0.219 132 P C 1.001 178.307 177.300 0.011 0.000 1.146 132 P CA 1.305 64.412 63.100 0.011 0.000 0.808 132 P CB 0.219 31.924 31.700 0.008 0.000 0.779 133 S N -1.115 114.591 115.700 0.011 0.000 2.547 133 S HA -0.018 4.452 4.470 0.001 0.000 0.235 133 S C 1.647 176.256 174.600 0.014 0.000 0.980 133 S CA 0.353 58.560 58.200 0.012 0.000 0.941 133 S CB -0.649 62.558 63.200 0.011 0.000 0.763 133 S HN 0.096 nan 8.310 nan 0.000 0.532 134 R N 0.308 120.817 120.500 0.016 0.000 2.476 134 R HA 0.323 4.663 4.340 0.001 0.000 0.276 134 R C 0.175 176.486 176.300 0.018 0.000 0.941 134 R CA -0.271 55.840 56.100 0.019 0.000 1.088 134 R CB -0.131 30.184 30.300 0.024 0.000 1.216 134 R HN 0.285 nan 8.270 nan 0.000 0.533 135 R N 2.003 122.512 120.500 0.016 0.000 2.522 135 R HA -0.043 4.297 4.340 0.001 0.000 0.284 135 R C 0.652 176.961 176.300 0.015 0.000 1.032 135 R CA 0.897 57.006 56.100 0.015 0.000 1.049 135 R CB 0.329 30.636 30.300 0.013 0.000 0.956 135 R HN 0.142 nan 8.270 nan 0.000 0.422 136 E N 1.997 122.206 120.200 0.016 0.000 2.453 136 E HA 0.088 4.439 4.350 0.001 0.000 0.211 136 E C -0.563 176.045 176.600 0.014 0.000 0.897 136 E CA 0.026 56.435 56.400 0.015 0.000 1.063 136 E CB 1.120 30.830 29.700 0.017 0.000 1.080 136 E HN 0.301 nan 8.360 nan 0.000 0.512 137 V N 1.295 121.218 119.914 0.014 0.000 2.709 137 V HA 0.227 4.348 4.120 0.001 0.000 0.308 137 V C -1.457 174.644 176.094 0.012 0.000 1.062 137 V CA -0.786 61.522 62.300 0.013 0.000 0.901 137 V CB 1.993 33.826 31.823 0.016 0.000 1.003 137 V HN -0.051 nan 8.190 nan 0.000 0.425 138 D N 4.992 125.397 120.400 0.009 0.000 2.801 138 D HA 0.111 4.751 4.640 0.001 0.000 0.232 138 D C 0.158 176.462 176.300 0.007 0.000 1.128 138 D CA 0.490 54.494 54.000 0.006 0.000 1.003 138 D CB 0.896 41.698 40.800 0.003 0.000 1.110 138 D HN 0.393 nan 8.370 nan 0.000 0.477 139 V N 2.847 122.768 119.914 0.011 0.000 2.572 139 V HA 0.148 4.269 4.120 0.001 0.000 0.291 139 V C -1.995 174.105 176.094 0.011 0.000 1.039 139 V CA -1.272 61.036 62.300 0.014 0.000 1.055 139 V CB 1.032 32.868 31.823 0.022 0.000 0.969 139 V HN 0.192 nan 8.190 nan 0.000 0.482 140 P HA 0.265 nan 4.420 nan 0.000 0.276 140 P C -1.212 176.092 177.300 0.006 0.000 1.230 140 P CA -0.048 63.051 63.100 -0.001 0.000 0.776 140 P CB 1.244 32.941 31.700 -0.004 0.000 0.888 141 V N 3.641 123.551 119.914 -0.008 0.000 2.462 141 V HA 0.086 4.206 4.120 0.001 0.000 0.288 141 V C 0.835 176.896 176.094 -0.054 0.000 1.020 141 V CA -0.296 62.006 62.300 0.004 0.000 0.857 141 V CB 1.408 33.244 31.823 0.021 0.000 1.013 141 V HN 0.385 nan 8.190 nan 0.000 0.431 142 E N 3.166 123.314 120.200 -0.087 0.000 2.216 142 E HA 0.143 4.493 4.350 0.001 0.000 0.192 142 E C -0.416 175.796 176.600 -0.646 0.000 0.988 142 E CA 1.236 57.412 56.400 -0.374 0.000 0.834 142 E CB 0.114 29.555 29.700 -0.432 0.000 0.772 142 E HN 0.616 nan 8.360 nan 0.000 0.479 143 F N -0.787 119.187 119.950 0.040 0.000 2.561 143 F HA 0.464 4.991 4.527 0.001 0.000 0.313 143 F C -0.761 175.058 175.800 0.033 0.000 1.126 143 F CA -1.206 56.816 58.000 0.036 0.000 0.918 143 F CB 1.855 40.894 39.000 0.065 0.000 1.199 143 F HN -0.428 nan 8.300 nan 0.000 0.444 144 V N 2.200 122.207 119.914 0.155 0.000 2.577 144 V HA 0.461 4.581 4.120 0.001 0.000 0.303 144 V C 0.579 176.657 176.094 -0.027 0.000 1.042 144 V CA -0.494 61.842 62.300 0.061 0.000 0.872 144 V CB 1.477 33.310 31.823 0.016 0.000 0.998 144 V HN 0.987 nan 8.190 nan 0.000 0.423 145 G N 3.659 112.412 108.800 -0.077 0.000 2.404 145 G HA2 0.048 4.008 3.960 0.001 0.000 0.214 145 G HA3 0.048 4.008 3.960 0.001 0.000 0.214 145 G C 0.034 174.530 174.900 -0.673 0.000 1.189 145 G CA 0.941 45.853 45.100 -0.314 0.000 0.789 145 G HN 0.454 nan 8.290 nan 0.000 0.533 146 F N -0.354 119.549 119.950 -0.078 0.000 2.596 146 F HA 0.533 5.060 4.527 0.001 0.000 0.311 146 F C -0.355 175.411 175.800 -0.056 0.000 1.116 146 F CA -0.972 56.988 58.000 -0.066 0.000 0.957 146 F CB 2.232 41.179 39.000 -0.089 0.000 1.250 146 F HN -0.215 nan 8.300 nan 0.000 0.444 147 S N 3.866 119.640 115.700 0.122 0.000 2.457 147 S HA 0.771 5.242 4.470 0.001 0.000 0.289 147 S C -0.368 174.277 174.600 0.074 0.000 1.163 147 S CA -0.583 57.657 58.200 0.067 0.000 1.078 147 S CB 0.402 63.622 63.200 0.033 0.000 0.987 147 S HN 0.523 nan 8.310 nan 0.000 0.482 148 I N 0.864 121.460 120.570 0.044 0.000 2.846 148 I HA 0.723 4.893 4.170 0.001 0.000 0.307 148 I C -2.603 173.518 176.117 0.007 0.000 1.053 148 I CA -2.975 58.336 61.300 0.018 0.000 1.050 148 I CB 1.505 39.496 38.000 -0.015 0.000 1.239 148 I HN 0.311 nan 8.210 nan 0.000 0.439 149 P HA 0.032 nan 4.420 nan 0.000 0.273 149 P C -0.855 176.447 177.300 0.004 0.000 1.250 149 P CA -0.012 63.090 63.100 0.003 0.000 0.793 149 P CB 0.489 32.189 31.700 -0.000 0.000 1.011 150 D N 0.560 120.967 120.400 0.011 0.000 2.600 150 D HA 0.046 4.687 4.640 0.001 0.000 0.226 150 D C -0.307 176.012 176.300 0.031 0.000 1.119 150 D CA 0.161 54.173 54.000 0.020 0.000 1.051 150 D CB -0.336 40.478 40.800 0.024 0.000 1.106 150 D HN 0.143 nan 8.370 nan 0.000 0.491 151 E N 0.971 121.187 120.200 0.026 0.000 2.235 151 E HA 0.191 4.542 4.350 0.001 0.000 0.265 151 E C -0.622 176.025 176.600 0.077 0.000 0.940 151 E CA -1.114 55.314 56.400 0.047 0.000 0.819 151 E CB 1.442 31.151 29.700 0.016 0.000 1.206 151 E HN 0.235 nan 8.360 nan 0.000 0.409 152 F N 3.086 122.998 119.950 -0.063 0.000 2.464 152 F HA 0.095 4.623 4.527 0.001 0.000 0.353 152 F C 0.026 175.775 175.800 -0.085 0.000 1.191 152 F CA -0.623 57.330 58.000 -0.079 0.000 1.147 152 F CB -0.001 38.923 39.000 -0.126 0.000 1.294 152 F HN 0.111 nan 8.300 nan 0.000 0.583 153 V N 5.067 124.783 119.914 -0.329 0.000 2.904 153 V HA 0.822 4.943 4.120 0.001 0.000 0.305 153 V C -0.285 175.598 176.094 -0.352 0.000 1.067 153 V CA -0.349 61.791 62.300 -0.266 0.000 1.044 153 V CB 1.081 32.787 31.823 -0.194 0.000 1.050 153 V HN 0.652 nan 8.190 nan 0.000 0.475 154 V N -0.982 118.808 119.914 -0.207 0.000 3.216 154 V HA 1.085 5.205 4.120 0.001 0.000 0.302 154 V C 0.088 176.100 176.094 -0.136 0.000 1.286 154 V CA -0.112 62.111 62.300 -0.129 0.000 1.048 154 V CB 0.906 32.717 31.823 -0.020 0.000 1.081 154 V HN 2.677 nan 8.190 nan 0.000 0.442 155 G N 0.199 108.945 108.800 -0.090 0.000 2.663 155 G HA2 0.213 4.173 3.960 0.001 0.000 0.686 155 G HA3 0.213 4.173 3.960 0.001 0.000 0.686 155 G C -0.484 174.391 174.900 -0.041 0.000 1.288 155 G CA 0.389 45.391 45.100 -0.164 0.000 0.836 155 G HN 2.600 nan 8.290 nan 0.000 0.584 156 Y N -0.292 119.880 120.300 -0.212 0.000 3.108 156 Y HA -0.076 4.475 4.550 0.001 0.000 0.208 156 Y C 2.006 177.807 175.900 -0.165 0.000 1.245 156 Y CA 3.271 61.270 58.100 -0.168 0.000 1.171 156 Y CB -0.988 37.384 38.460 -0.147 0.000 1.331 156 Y HN 2.795 nan 8.280 nan 0.000 0.534 157 G N -0.242 108.451 108.800 -0.177 0.000 2.234 157 G HA2 -0.298 3.662 3.960 0.001 0.000 0.235 157 G HA3 -0.298 3.662 3.960 0.001 0.000 0.235 157 G C 0.144 175.074 174.900 0.051 0.000 0.997 157 G CA -0.115 44.913 45.100 -0.121 0.000 0.623 157 G HN 0.563 nan 8.290 nan 0.000 0.514 158 I N 3.088 123.673 120.570 0.026 0.000 2.331 158 I HA 0.433 4.603 4.170 0.001 0.000 0.292 158 I C 0.251 176.390 176.117 0.036 0.000 0.998 158 I CA -0.624 60.688 61.300 0.020 0.000 1.267 158 I CB 1.175 39.153 38.000 -0.037 0.000 1.386 158 I HN 0.361 nan 8.210 nan 0.000 0.476 159 D N 5.832 126.269 120.400 0.061 0.000 2.506 159 D HA 0.282 4.922 4.640 0.001 0.000 0.254 159 D C -1.310 175.103 176.300 0.190 0.000 1.089 159 D CA -0.523 53.544 54.000 0.112 0.000 1.050 159 D CB 2.292 43.139 40.800 0.079 0.000 1.221 159 D HN 0.525 nan 8.370 nan 0.000 0.589 160 Y N -0.656 119.707 120.300 0.106 0.000 2.287 160 Y HA 0.410 4.960 4.550 0.001 0.000 0.325 160 Y C -0.402 175.559 175.900 0.102 0.000 1.139 160 Y CA 0.047 58.260 58.100 0.188 0.000 1.167 160 Y CB 0.709 39.402 38.460 0.388 0.000 1.158 160 Y HN 0.834 nan 8.280 nan 0.000 0.434 161 A N 4.730 127.375 122.820 -0.293 0.000 2.739 161 A HA -0.245 4.075 4.320 0.001 0.000 0.296 161 A C 0.651 178.088 177.584 -0.244 0.000 1.488 161 A CA 1.301 53.114 52.037 -0.374 0.000 0.746 161 A CB -1.885 16.686 19.000 -0.714 0.000 1.047 161 A HN 1.274 nan 8.150 nan 0.000 0.477 162 Q N -3.706 116.019 119.800 -0.126 0.000 2.480 162 Q HA -0.235 4.106 4.340 0.001 0.000 0.265 162 Q C 0.018 175.950 176.000 -0.114 0.000 1.072 162 Q CA 2.368 58.120 55.803 -0.085 0.000 1.018 162 Q CB -2.107 26.584 28.738 -0.079 0.000 1.433 162 Q HN 1.047 nan 8.270 nan 0.000 0.513 163 R N -1.619 118.781 120.500 -0.168 0.000 2.888 163 R HA 0.639 4.980 4.340 0.001 0.000 0.266 163 R C 0.242 176.400 176.300 -0.236 0.000 1.020 163 R CA -0.471 55.417 56.100 -0.355 0.000 0.963 163 R CB 0.760 30.570 30.300 -0.816 0.000 1.197 163 R HN 0.127 nan 8.270 nan 0.000 0.481 164 Y N -1.798 118.457 120.300 -0.074 0.000 4.916 164 Y HA -0.387 4.164 4.550 0.001 0.000 0.247 164 Y C 1.578 177.271 175.900 -0.345 0.000 0.962 164 Y CA 0.698 58.635 58.100 -0.271 0.000 1.933 164 Y CB -1.119 37.289 38.460 -0.086 0.000 1.451 164 Y HN 0.583 nan 8.280 nan 0.000 0.539 165 R N 1.034 121.487 120.500 -0.078 0.000 2.200 165 R HA -0.182 4.159 4.340 0.001 0.000 0.234 165 R C 1.554 177.845 176.300 -0.015 0.000 1.127 165 R CA 2.004 58.110 56.100 0.010 0.000 0.989 165 R CB -0.268 30.109 30.300 0.129 0.000 0.869 165 R HN 0.831 nan 8.270 nan 0.000 0.459 166 H N -2.190 116.928 119.070 0.081 0.000 2.539 166 H HA 0.215 4.772 4.556 0.001 0.000 0.269 166 H C 0.328 175.661 175.328 0.008 0.000 0.980 166 H CA -0.423 55.660 56.048 0.059 0.000 1.152 166 H CB -0.176 29.629 29.762 0.071 0.000 1.407 166 H HN -0.015 nan 8.280 nan 0.000 0.564 167 L N 2.937 123.984 121.223 -0.292 0.000 2.485 167 L HA 0.076 4.416 4.340 0.001 0.000 0.275 167 L C -1.162 175.615 176.870 -0.156 0.000 1.207 167 L CA -1.239 53.436 54.840 -0.275 0.000 0.855 167 L CB 0.657 42.334 42.059 -0.637 0.000 1.114 167 L HN 0.240 nan 8.230 nan 0.000 0.485 168 P HA 0.006 nan 4.420 nan 0.000 0.257 168 P C -0.882 176.561 177.300 0.237 0.000 1.281 168 P CA 0.498 63.694 63.100 0.159 0.000 0.826 168 P CB 0.052 31.867 31.700 0.193 0.000 1.237 169 Y N -3.084 117.273 120.300 0.094 0.000 2.634 169 Y HA 0.654 5.204 4.550 0.001 0.000 0.340 169 Y C -0.811 175.063 175.900 -0.043 0.000 1.058 169 Y CA -1.935 56.159 58.100 -0.009 0.000 1.081 169 Y CB 0.543 38.978 38.460 -0.041 0.000 1.295 169 Y HN -0.423 nan 8.280 nan 0.000 0.487 170 V N 2.191 122.125 119.914 0.034 0.000 2.407 170 V HA 0.722 4.842 4.120 0.001 0.000 0.278 170 V C 0.419 176.560 176.094 0.078 0.000 1.037 170 V CA 0.206 62.461 62.300 -0.075 0.000 0.900 170 V CB 0.562 32.265 31.823 -0.200 0.000 0.983 170 V HN 1.093 nan 8.190 nan 0.000 0.459 171 G N 4.224 113.024 108.800 0.000 0.000 2.932 171 G HA2 0.808 4.768 3.960 0.001 0.000 0.283 171 G HA3 0.808 4.768 3.960 0.001 0.000 0.283 171 G C -0.979 173.898 174.900 -0.040 0.000 1.336 171 G CA -0.866 44.284 45.100 0.082 0.000 1.056 171 G HN 0.756 nan 8.290 nan 0.000 0.522 172 K N -1.324 119.059 120.400 -0.027 0.000 2.468 172 K HA 0.604 4.925 4.320 0.001 0.000 0.252 172 K C -0.682 175.918 176.600 -0.001 0.000 0.932 172 K CA -0.909 55.364 56.287 -0.024 0.000 0.794 172 K CB 2.248 34.739 32.500 -0.014 0.000 1.241 172 K HN 0.645 nan 8.250 nan 0.000 0.428 173 V N 0.239 120.187 119.914 0.056 0.000 2.488 173 V HA 0.430 4.550 4.120 0.001 0.000 0.277 173 V C -0.339 175.785 176.094 0.050 0.000 1.046 173 V CA -0.443 61.904 62.300 0.079 0.000 0.986 173 V CB 1.031 32.894 31.823 0.066 0.000 0.989 173 V HN 0.536 nan 8.190 nan 0.000 0.475 174 V N 6.763 126.707 119.914 0.050 0.000 2.334 174 V HA 0.420 4.541 4.120 0.001 0.000 0.281 174 V C 0.490 176.614 176.094 0.050 0.000 1.016 174 V CA -0.550 61.766 62.300 0.026 0.000 0.832 174 V CB 0.829 32.657 31.823 0.008 0.000 0.999 174 V HN 0.890 nan 8.190 nan 0.000 0.439 175 L N 0.000 121.240 121.223 0.028 0.000 2.949 175 L HA 0.000 4.340 4.340 0.001 0.000 0.249 175 L CA 0.000 54.867 54.840 0.044 0.000 0.813 175 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502