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 3bjb_1_F DATA FIRST_RESID 16 DATA SEQUENCE EEQRARHVRX LEAAIELATE KELARVQXHE VAKRAGVAIG TLYRYFPSKT DATA SEQUENCE HLFVAVXVDQ IDRXGVGXXX XXPPGESPQD AVYNVLVRAT RGLLRRPALS DATA SEQUENCE TAXIQSTSTA NVASVPDAGK VDRAFRQIXL DAAGIEHPTE EDLTALRLLV DATA SEQUENCE QLWFGVIQSC LNGRVSIPDA ESDIRRACDL LLVNLSH 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.599 176.600 -0.001 0.000 1.382 16 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 16 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 17 E N 2.824 123.025 120.200 0.001 0.000 2.365 17 E HA -0.468 3.882 4.350 -0.000 0.000 0.252 17 E C 1.950 178.553 176.600 0.006 0.000 1.017 17 E CA 2.530 58.933 56.400 0.004 0.000 1.051 17 E CB -0.977 28.727 29.700 0.008 0.000 0.978 17 E HN 0.512 nan 8.360 nan 0.000 0.523 18 Q N 0.062 119.871 119.800 0.014 0.000 2.224 18 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 18 Q C 2.214 178.216 176.000 0.005 0.000 0.970 18 Q CA 0.905 56.722 55.803 0.024 0.000 0.865 18 Q CB -0.186 28.590 28.738 0.064 0.000 0.922 18 Q HN 0.187 nan 8.270 nan 0.000 0.445 19 R N 0.542 121.042 120.500 -0.001 0.000 2.328 19 R HA 0.072 4.412 4.340 -0.000 0.000 0.207 19 R C 1.854 178.163 176.300 0.016 0.000 1.056 19 R CA 0.794 56.889 56.100 -0.007 0.000 1.016 19 R CB -0.253 30.029 30.300 -0.029 0.000 0.872 19 R HN 0.443 nan 8.270 nan 0.000 0.471 20 A N 0.952 123.774 122.820 0.002 0.000 1.832 20 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 20 A C 2.141 179.717 177.584 -0.014 0.000 1.200 20 A CA 0.958 52.994 52.037 -0.003 0.000 0.610 20 A CB -0.401 18.594 19.000 -0.008 0.000 0.842 20 A HN 0.211 nan 8.150 nan 0.000 0.444 21 R N -1.670 118.805 120.500 -0.041 0.000 2.117 21 R HA -0.230 4.110 4.340 -0.000 0.000 0.243 21 R C 2.182 178.414 176.300 -0.113 0.000 1.143 21 R CA 1.891 57.938 56.100 -0.089 0.000 0.968 21 R CB -0.605 29.618 30.300 -0.128 0.000 0.863 21 R HN 0.790 nan 8.270 nan 0.000 0.444 22 H N 0.059 119.008 119.070 -0.201 0.000 2.289 22 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 22 H C 1.993 177.289 175.328 -0.053 0.000 1.091 22 H CA 2.117 58.080 56.048 -0.141 0.000 1.274 22 H CB -0.100 29.596 29.762 -0.110 0.000 1.364 22 H HN -0.072 nan 8.280 nan 0.000 0.490 23 V N 0.734 120.686 119.914 0.064 0.000 2.332 23 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 23 V C 1.532 177.597 176.094 -0.049 0.000 1.055 23 V CA 1.745 64.055 62.300 0.017 0.000 1.038 23 V CB -0.364 31.470 31.823 0.019 0.000 0.651 23 V HN 0.332 nan 8.190 nan 0.000 0.450 27 E N 0.845 120.956 120.200 -0.149 0.000 2.058 27 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 27 E C 2.170 178.712 176.600 -0.098 0.000 0.997 27 E CA 1.880 58.222 56.400 -0.097 0.000 0.801 27 E CB -0.123 29.536 29.700 -0.068 0.000 0.746 27 E HN 0.450 nan 8.360 nan 0.000 0.450 28 A N 0.776 123.524 122.820 -0.119 0.000 1.865 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 28 A C 2.416 179.931 177.584 -0.115 0.000 1.191 28 A CA 2.392 54.365 52.037 -0.106 0.000 0.623 28 A CB -1.176 17.751 19.000 -0.120 0.000 0.826 28 A HN 0.346 nan 8.150 nan 0.000 0.444 29 A N -0.198 122.490 122.820 -0.221 0.000 1.883 29 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 29 A C 2.138 179.684 177.584 -0.063 0.000 1.186 29 A CA 1.741 53.606 52.037 -0.286 0.000 0.624 29 A CB -0.728 17.837 19.000 -0.725 0.000 0.822 29 A HN 0.511 nan 8.150 nan 0.000 0.444 30 I N -0.314 120.210 120.570 -0.077 0.000 2.151 30 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 30 I C 2.571 178.716 176.117 0.047 0.000 1.080 30 I CA 1.924 63.240 61.300 0.028 0.000 1.339 30 I CB -0.434 37.561 38.000 -0.009 0.000 1.039 30 I HN 0.462 nan 8.210 nan 0.000 0.409 31 E N 0.620 120.825 120.200 0.009 0.000 2.001 31 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 31 E C 2.288 178.907 176.600 0.030 0.000 1.002 31 E CA 1.377 57.784 56.400 0.012 0.000 0.819 31 E CB -0.361 29.335 29.700 -0.007 0.000 0.769 31 E HN 0.356 nan 8.360 nan 0.000 0.454 32 L N 0.823 122.068 121.223 0.036 0.000 2.051 32 L HA -0.290 4.050 4.340 -0.000 0.000 0.214 32 L C 2.494 179.408 176.870 0.073 0.000 1.076 32 L CA 1.495 56.367 54.840 0.053 0.000 0.758 32 L CB -0.459 41.638 42.059 0.063 0.000 0.890 32 L HN 0.191 nan 8.230 nan 0.000 0.433 33 A N -0.896 122.005 122.820 0.134 0.000 2.066 33 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 33 A C 2.402 179.995 177.584 0.016 0.000 1.157 33 A CA 1.803 53.882 52.037 0.069 0.000 0.670 33 A CB -0.781 18.305 19.000 0.143 0.000 0.804 33 A HN 0.540 nan 8.150 nan 0.000 0.453 34 T N -2.505 112.068 114.554 0.032 0.000 3.043 34 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 34 T C 1.453 176.154 174.700 0.000 0.000 1.094 34 T CA 1.206 63.312 62.100 0.010 0.000 1.127 34 T CB -0.190 68.686 68.868 0.014 0.000 0.905 34 T HN 0.595 nan 8.240 nan 0.000 0.490 35 E N 1.165 121.368 120.200 0.005 0.000 2.028 35 E HA 0.067 4.417 4.350 -0.000 0.000 0.190 35 E C 0.687 177.282 176.600 -0.007 0.000 0.984 35 E CA 0.735 57.135 56.400 0.000 0.000 0.800 35 E CB 0.144 29.847 29.700 0.005 0.000 0.758 35 E HN 0.574 nan 8.360 nan 0.000 0.448 36 K N 0.617 121.012 120.400 -0.009 0.000 2.313 36 K HA 0.305 4.625 4.320 -0.000 0.000 0.235 36 K C -0.199 176.373 176.600 -0.046 0.000 1.035 36 K CA -0.851 55.423 56.287 -0.020 0.000 0.868 36 K CB 1.255 33.749 32.500 -0.010 0.000 1.232 36 K HN -0.154 nan 8.250 nan 0.000 0.459 37 E N 1.348 121.517 120.200 -0.052 0.000 2.392 37 E HA -0.021 4.329 4.350 -0.000 0.000 0.259 37 E C 1.042 177.577 176.600 -0.108 0.000 1.108 37 E CA -0.027 56.326 56.400 -0.079 0.000 0.916 37 E CB 0.733 30.397 29.700 -0.060 0.000 0.989 37 E HN 0.504 nan 8.360 nan 0.000 0.432 38 L N 1.550 122.673 121.223 -0.167 0.000 1.990 38 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 38 L C 2.001 178.800 176.870 -0.119 0.000 1.072 38 L CA 2.240 56.938 54.840 -0.236 0.000 0.755 38 L CB -0.448 41.452 42.059 -0.266 0.000 0.889 38 L HN 0.641 nan 8.230 nan 0.000 0.432 39 A N -0.454 122.319 122.820 -0.077 0.000 1.978 39 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 39 A C 2.140 179.716 177.584 -0.014 0.000 1.170 39 A CA 1.750 53.767 52.037 -0.033 0.000 0.636 39 A CB -0.479 18.505 19.000 -0.028 0.000 0.810 39 A HN 0.396 nan 8.150 nan 0.000 0.448 40 R N -0.771 119.716 120.500 -0.022 0.000 2.276 40 R HA 0.046 4.386 4.340 -0.000 0.000 0.203 40 R C 0.775 177.082 176.300 0.011 0.000 1.017 40 R CA 0.667 56.764 56.100 -0.005 0.000 1.010 40 R CB -0.566 29.727 30.300 -0.012 0.000 0.900 40 R HN 0.398 nan 8.270 nan 0.000 0.469 41 V N 1.416 121.339 119.914 0.015 0.000 2.427 41 V HA 0.209 4.329 4.120 -0.000 0.000 0.268 41 V C -0.325 175.815 176.094 0.078 0.000 1.046 41 V CA -0.713 61.619 62.300 0.054 0.000 0.970 41 V CB 1.068 32.949 31.823 0.096 0.000 1.001 41 V HN 0.088 nan 8.190 nan 0.000 0.476 45 E N 1.124 121.376 120.200 0.087 0.000 2.140 45 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 45 E C 1.987 178.584 176.600 -0.005 0.000 0.973 45 E CA 1.034 57.459 56.400 0.042 0.000 0.829 45 E CB 0.546 30.272 29.700 0.044 0.000 0.781 45 E HN 0.001 nan 8.360 nan 0.000 0.466 46 V N 2.165 122.061 119.914 -0.031 0.000 2.282 46 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 46 V C 2.406 178.440 176.094 -0.099 0.000 1.057 46 V CA 2.065 64.315 62.300 -0.083 0.000 1.032 46 V CB -0.775 30.963 31.823 -0.141 0.000 0.645 46 V HN 0.326 nan 8.190 nan 0.000 0.447 47 A N -1.210 121.543 122.820 -0.113 0.000 2.248 47 A HA -0.125 4.195 4.320 -0.000 0.000 0.210 47 A C 2.263 179.807 177.584 -0.066 0.000 1.174 47 A CA 1.403 53.373 52.037 -0.111 0.000 0.750 47 A CB -0.311 18.589 19.000 -0.167 0.000 0.780 47 A HN 0.424 nan 8.150 nan 0.000 0.478 48 K N -0.224 120.151 120.400 -0.041 0.000 2.190 48 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 48 K C 2.120 178.706 176.600 -0.024 0.000 1.045 48 K CA 0.815 57.092 56.287 -0.017 0.000 0.976 48 K CB -0.131 32.374 32.500 0.008 0.000 0.849 48 K HN 0.339 nan 8.250 nan 0.000 0.468 49 R N 0.891 121.373 120.500 -0.030 0.000 2.096 49 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 49 R C 1.938 178.210 176.300 -0.046 0.000 1.127 49 R CA 1.705 57.785 56.100 -0.033 0.000 0.968 49 R CB -0.437 29.843 30.300 -0.033 0.000 0.861 49 R HN 0.219 nan 8.270 nan 0.000 0.440 50 A N -0.576 122.205 122.820 -0.065 0.000 2.066 50 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 50 A C 1.319 178.869 177.584 -0.056 0.000 1.157 50 A CA 0.894 52.886 52.037 -0.074 0.000 0.670 50 A CB -0.615 18.323 19.000 -0.103 0.000 0.804 50 A HN 0.578 nan 8.150 nan 0.000 0.453 51 G N -1.037 107.737 108.800 -0.044 0.000 2.341 51 G HA2 0.044 4.004 3.960 -0.000 0.000 0.278 51 G HA3 0.044 4.004 3.960 -0.000 0.000 0.278 51 G C -0.090 174.792 174.900 -0.030 0.000 1.111 51 G CA 0.314 45.396 45.100 -0.030 0.000 0.982 51 G HN 1.624 nan 8.290 nan 0.000 0.502 52 V N -3.197 116.697 119.914 -0.034 0.000 3.181 52 V HA 0.974 5.094 4.120 -0.000 0.000 0.308 52 V C 0.708 176.788 176.094 -0.023 0.000 1.214 52 V CA -1.028 61.256 62.300 -0.027 0.000 1.053 52 V CB 1.308 33.110 31.823 -0.035 0.000 1.069 52 V HN 1.867 nan 8.190 nan 0.000 0.441 53 A N 1.119 123.935 122.820 -0.006 0.000 2.462 53 A HA 0.454 4.774 4.320 -0.000 0.000 0.243 53 A C 1.082 178.647 177.584 -0.032 0.000 1.076 53 A CA -0.238 51.797 52.037 -0.004 0.000 0.773 53 A CB -0.026 18.986 19.000 0.021 0.000 1.010 53 A HN 0.951 nan 8.150 nan 0.000 0.493 54 I N 2.664 123.191 120.570 -0.071 0.000 2.286 54 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 54 I C 2.278 178.392 176.117 -0.006 0.000 1.115 54 I CA 2.074 63.276 61.300 -0.163 0.000 1.392 54 I CB -1.359 36.417 38.000 -0.373 0.000 1.065 54 I HN 0.810 nan 8.210 nan 0.000 0.418 55 G N -0.071 108.765 108.800 0.060 0.000 2.469 55 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 55 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 55 G C 1.521 176.483 174.900 0.103 0.000 1.150 55 G CA 1.513 46.675 45.100 0.103 0.000 0.763 55 G HN 0.413 nan 8.290 nan 0.000 0.561 56 T N 1.253 115.861 114.554 0.089 0.000 2.821 56 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 56 T C 2.194 177.019 174.700 0.209 0.000 1.046 56 T CA 0.690 62.887 62.100 0.162 0.000 1.139 56 T CB -0.137 68.811 68.868 0.134 0.000 0.871 56 T HN 0.083 nan 8.240 nan 0.000 0.454 57 L N -0.118 121.152 121.223 0.079 0.000 2.056 57 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 57 L C 2.081 179.005 176.870 0.090 0.000 1.078 57 L CA 1.904 56.780 54.840 0.059 0.000 0.749 57 L CB -0.640 41.327 42.059 -0.154 0.000 0.901 57 L HN 0.351 nan 8.230 nan 0.000 0.433 58 Y N -0.352 119.990 120.300 0.070 0.000 2.337 58 Y HA -0.164 4.386 4.550 0.000 0.000 0.293 58 Y C 2.838 178.708 175.900 -0.051 0.000 1.123 58 Y CA 0.847 58.960 58.100 0.022 0.000 1.201 58 Y CB -0.014 38.441 38.460 -0.008 0.000 1.011 58 Y HN 0.165 nan 8.280 nan 0.000 0.545 59 R N -0.523 120.029 120.500 0.086 0.000 2.081 59 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 59 R C 1.410 177.535 176.300 -0.291 0.000 1.131 59 R CA 1.882 57.915 56.100 -0.112 0.000 0.960 59 R CB -0.360 29.841 30.300 -0.165 0.000 0.856 59 R HN 0.358 nan 8.270 nan 0.000 0.436 60 Y N -1.700 118.437 120.300 -0.272 0.000 2.397 60 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 60 Y C 0.026 175.337 175.900 -0.982 0.000 1.115 60 Y CA 0.369 58.078 58.100 -0.651 0.000 1.208 60 Y CB 0.579 38.520 38.460 -0.865 0.000 1.046 60 Y HN -0.091 nan 8.280 nan 0.000 0.552 61 F N -0.787 119.223 119.950 0.100 0.000 2.824 61 F HA 0.379 4.906 4.527 0.000 0.000 0.375 61 F C -2.243 173.570 175.800 0.021 0.000 1.190 61 F CA -2.950 55.072 58.000 0.037 0.000 1.180 61 F CB 0.999 40.001 39.000 0.003 0.000 1.477 61 F HN -0.204 nan 8.300 nan 0.000 0.542 62 P HA -0.108 nan 4.420 nan 0.000 0.220 62 P C 0.012 177.454 177.300 0.236 0.000 1.144 62 P CA 1.331 64.425 63.100 -0.009 0.000 0.800 62 P CB 0.245 31.694 31.700 -0.419 0.000 0.772 63 S N -4.008 111.870 115.700 0.297 0.000 2.625 63 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 63 S C 0.646 175.456 174.600 0.352 0.000 1.161 63 S CA -0.998 57.438 58.200 0.392 0.000 0.820 63 S CB 1.739 65.175 63.200 0.394 0.000 1.137 63 S HN -0.228 nan 8.310 nan 0.000 0.470 64 K N 0.519 121.092 120.400 0.288 0.000 2.020 64 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 64 K C 1.791 178.584 176.600 0.322 0.000 1.050 64 K CA 2.419 58.873 56.287 0.278 0.000 0.929 64 K CB -0.962 31.683 32.500 0.241 0.000 0.714 64 K HN 0.756 nan 8.250 nan 0.000 0.443 65 T N -0.054 114.657 114.554 0.260 0.000 2.737 65 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 65 T C 1.477 176.283 174.700 0.177 0.000 1.040 65 T CA 1.879 64.097 62.100 0.196 0.000 1.142 65 T CB -0.518 68.414 68.868 0.107 0.000 0.861 65 T HN 0.409 nan 8.240 nan 0.000 0.456 66 H N 0.415 119.595 119.070 0.183 0.000 2.290 66 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 66 H C 2.140 177.581 175.328 0.189 0.000 1.087 66 H CA 1.466 57.639 56.048 0.208 0.000 1.291 66 H CB -0.610 29.308 29.762 0.258 0.000 1.369 66 H HN 0.105 nan 8.280 nan 0.000 0.492 67 L N -0.240 121.107 121.223 0.207 0.000 1.990 67 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 67 L C 1.727 178.384 176.870 -0.355 0.000 1.072 67 L CA 1.767 56.405 54.840 -0.336 0.000 0.755 67 L CB -0.686 41.046 42.059 -0.545 0.000 0.889 67 L HN 0.189 nan 8.230 nan 0.000 0.432 68 F N -1.881 118.038 119.950 -0.051 0.000 2.367 68 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 68 F C 2.255 178.056 175.800 0.001 0.000 1.094 68 F CA 0.921 58.896 58.000 -0.042 0.000 1.409 68 F CB -0.559 38.425 39.000 -0.026 0.000 1.064 68 F HN -0.120 nan 8.300 nan 0.000 0.528 69 V N -0.235 119.777 119.914 0.163 0.000 2.427 69 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 69 V C 2.546 178.693 176.094 0.089 0.000 1.051 69 V CA 1.666 64.037 62.300 0.118 0.000 1.048 69 V CB -1.157 30.714 31.823 0.080 0.000 0.666 69 V HN 0.338 nan 8.190 nan 0.000 0.456 70 A N -0.228 122.648 122.820 0.093 0.000 1.877 70 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 70 A C 1.560 179.156 177.584 0.020 0.000 1.186 70 A CA 1.302 53.404 52.037 0.109 0.000 0.620 70 A CB -0.590 18.560 19.000 0.250 0.000 0.822 70 A HN 0.309 nan 8.150 nan 0.000 0.443 74 D N 0.326 120.731 120.400 0.008 0.000 2.228 74 D HA -0.210 4.430 4.640 -0.000 0.000 0.203 74 D C 1.958 178.260 176.300 0.005 0.000 0.988 74 D CA 1.898 55.907 54.000 0.015 0.000 0.864 74 D CB 0.292 41.107 40.800 0.025 0.000 0.928 74 D HN 0.469 nan 8.370 nan 0.000 0.469 75 Q N -0.650 119.152 119.800 0.003 0.000 2.226 75 Q HA 0.106 4.446 4.340 -0.000 0.000 0.199 75 Q C 2.593 178.601 176.000 0.013 0.000 0.945 75 Q CA 0.218 56.033 55.803 0.020 0.000 0.861 75 Q CB 0.008 28.774 28.738 0.046 0.000 0.953 75 Q HN 0.432 nan 8.270 nan 0.000 0.490 76 I N 1.737 122.281 120.570 -0.044 0.000 2.208 76 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 76 I C 2.156 178.242 176.117 -0.053 0.000 1.097 76 I CA 1.651 62.891 61.300 -0.100 0.000 1.363 76 I CB -0.368 37.374 38.000 -0.428 0.000 1.051 76 I HN 0.200 nan 8.210 nan 0.000 0.413 77 D N 0.934 121.303 120.400 -0.052 0.000 2.126 77 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 77 D C 1.512 177.810 176.300 -0.004 0.000 1.001 77 D CA 1.367 55.352 54.000 -0.025 0.000 0.841 77 D CB 0.161 40.952 40.800 -0.016 0.000 0.949 77 D HN 0.180 nan 8.370 nan 0.000 0.446 81 V N 0.170 120.085 119.914 0.002 0.000 2.649 81 V HA 0.279 4.399 4.120 -0.000 0.000 0.248 81 V C 1.984 178.075 176.094 -0.004 0.000 1.054 81 V CA 1.571 63.871 62.300 -0.000 0.000 1.073 81 V CB -0.528 31.296 31.823 0.001 0.000 0.699 81 V HN 0.608 nan 8.190 nan 0.000 0.463 89 P HA 0.511 nan 4.420 nan 0.000 0.288 89 P C 0.760 178.055 177.300 -0.008 0.000 1.267 89 P CA 0.684 63.778 63.100 -0.009 0.000 0.815 89 P CB 1.382 33.076 31.700 -0.010 0.000 0.989 90 G N 1.905 110.697 108.800 -0.014 0.000 2.279 90 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 90 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 90 G C 0.071 174.966 174.900 -0.008 0.000 1.015 90 G CA 0.174 45.267 45.100 -0.012 0.000 0.621 90 G HN 0.847 nan 8.290 nan 0.000 0.506 91 E N 2.051 122.249 120.200 -0.002 0.000 2.104 91 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 91 E C 0.739 177.339 176.600 -0.000 0.000 1.127 91 E CA 0.141 56.545 56.400 0.007 0.000 0.897 91 E CB 0.544 30.253 29.700 0.015 0.000 1.043 91 E HN 0.678 nan 8.360 nan 0.000 0.410 92 S N 3.316 119.016 115.700 0.001 0.000 2.563 92 S HA 0.025 4.495 4.470 -0.000 0.000 0.284 92 S C -1.466 173.151 174.600 0.028 0.000 1.331 92 S CA -0.984 57.219 58.200 0.005 0.000 1.047 92 S CB 0.728 63.935 63.200 0.012 0.000 0.859 92 S HN 0.410 nan 8.310 nan 0.000 0.514 93 P HA -0.236 nan 4.420 nan 0.000 0.222 93 P C 1.453 178.780 177.300 0.045 0.000 1.155 93 P CA 1.752 64.884 63.100 0.053 0.000 0.890 93 P CB -0.054 31.697 31.700 0.086 0.000 0.790 94 Q N -0.981 118.849 119.800 0.050 0.000 2.096 94 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 94 Q C 1.902 177.949 176.000 0.079 0.000 0.982 94 Q CA 1.701 57.534 55.803 0.051 0.000 0.850 94 Q CB -0.900 27.861 28.738 0.038 0.000 0.901 94 Q HN 0.365 nan 8.270 nan 0.000 0.422 95 D N -0.130 120.315 120.400 0.075 0.000 2.117 95 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 95 D C 1.747 178.101 176.300 0.091 0.000 0.982 95 D CA 1.268 55.337 54.000 0.114 0.000 0.828 95 D CB -0.367 40.479 40.800 0.077 0.000 0.967 95 D HN 0.259 nan 8.370 nan 0.000 0.464 96 A N 1.111 123.957 122.820 0.044 0.000 1.869 96 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 96 A C 2.599 180.178 177.584 -0.008 0.000 1.203 96 A CA 2.071 54.116 52.037 0.012 0.000 0.638 96 A CB -1.016 17.989 19.000 0.008 0.000 0.831 96 A HN 0.158 nan 8.150 nan 0.000 0.450 97 V N -1.393 118.522 119.914 0.003 0.000 2.295 97 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 97 V C 2.395 178.468 176.094 -0.035 0.000 1.049 97 V CA 2.186 64.468 62.300 -0.029 0.000 1.024 97 V CB -1.137 30.678 31.823 -0.014 0.000 0.648 97 V HN 0.716 nan 8.190 nan 0.000 0.447 98 Y N 1.970 122.234 120.300 -0.060 0.000 2.128 98 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 98 Y C 2.279 178.145 175.900 -0.057 0.000 1.154 98 Y CA 2.086 60.151 58.100 -0.058 0.000 1.149 98 Y CB -0.812 37.631 38.460 -0.027 0.000 0.976 98 Y HN 0.390 nan 8.280 nan 0.000 0.505 99 N N -0.488 118.061 118.700 -0.253 0.000 2.061 99 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 99 N C 1.891 177.227 175.510 -0.289 0.000 1.030 99 N CA 1.656 54.522 53.050 -0.306 0.000 0.856 99 N CB -0.539 37.888 38.487 -0.101 0.000 1.023 99 N HN 0.293 nan 8.380 nan 0.000 0.424 100 V N 1.027 120.820 119.914 -0.202 0.000 2.490 100 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 100 V C 1.926 177.868 176.094 -0.253 0.000 1.061 100 V CA 1.264 63.458 62.300 -0.177 0.000 1.064 100 V CB -0.335 31.413 31.823 -0.126 0.000 0.670 100 V HN 0.250 nan 8.190 nan 0.000 0.461 101 L N 0.303 121.315 121.223 -0.352 0.000 2.083 101 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 101 L C 2.626 179.316 176.870 -0.300 0.000 1.083 101 L CA 2.586 57.136 54.840 -0.485 0.000 0.752 101 L CB -1.087 40.651 42.059 -0.535 0.000 0.899 101 L HN 0.475 nan 8.230 nan 0.000 0.433 102 V N -3.241 116.447 119.914 -0.376 0.000 2.488 102 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 102 V C 2.673 178.706 176.094 -0.101 0.000 1.046 102 V CA 1.021 63.179 62.300 -0.236 0.000 1.053 102 V CB -0.758 30.846 31.823 -0.365 0.000 0.679 102 V HN 0.236 nan 8.190 nan 0.000 0.458 103 R N 1.690 122.115 120.500 -0.125 0.000 2.115 103 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 103 R C 2.361 178.667 176.300 0.010 0.000 1.133 103 R CA 2.513 58.582 56.100 -0.053 0.000 0.935 103 R CB -1.292 28.970 30.300 -0.063 0.000 0.853 103 R HN 0.592 nan 8.270 nan 0.000 0.433 104 A N -1.099 121.730 122.820 0.015 0.000 1.908 104 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 104 A C 2.265 180.011 177.584 0.270 0.000 1.181 104 A CA 2.240 54.357 52.037 0.134 0.000 0.627 104 A CB -1.128 17.929 19.000 0.096 0.000 0.818 104 A HN 0.518 nan 8.150 nan 0.000 0.445 105 T N -0.096 114.650 114.554 0.320 0.000 2.720 105 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 105 T C 2.045 176.825 174.700 0.135 0.000 1.037 105 T CA 1.561 63.846 62.100 0.308 0.000 1.144 105 T CB -0.257 68.800 68.868 0.315 0.000 0.864 105 T HN 0.507 nan 8.240 nan 0.000 0.444 106 R N 0.567 121.121 120.500 0.089 0.000 2.073 106 R HA 0.028 4.368 4.340 -0.000 0.000 0.229 106 R C 2.920 179.250 176.300 0.049 0.000 1.120 106 R CA 1.267 57.397 56.100 0.050 0.000 0.967 106 R CB -0.945 29.373 30.300 0.029 0.000 0.862 106 R HN 0.453 nan 8.270 nan 0.000 0.436 107 G N 1.800 110.638 108.800 0.063 0.000 2.440 107 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 107 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 107 G C 1.363 176.300 174.900 0.062 0.000 1.154 107 G CA 0.342 45.477 45.100 0.060 0.000 0.767 107 G HN 0.045 nan 8.290 nan 0.000 0.552 108 L N 0.016 121.290 121.223 0.084 0.000 2.056 108 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 108 L C 2.606 179.482 176.870 0.011 0.000 1.078 108 L CA 0.911 55.783 54.840 0.054 0.000 0.749 108 L CB -1.033 41.058 42.059 0.052 0.000 0.901 108 L HN 0.098 nan 8.230 nan 0.000 0.433 109 L N -0.934 120.294 121.223 0.008 0.000 2.551 109 L HA -0.056 4.284 4.340 -0.000 0.000 0.228 109 L C 2.321 179.189 176.870 -0.004 0.000 1.153 109 L CA 1.043 55.876 54.840 -0.012 0.000 0.851 109 L CB -0.954 41.099 42.059 -0.009 0.000 0.959 109 L HN 0.209 nan 8.230 nan 0.000 0.451 110 R N -0.640 119.864 120.500 0.007 0.000 2.299 110 R HA 0.111 4.451 4.340 -0.000 0.000 0.197 110 R C 0.401 176.702 176.300 0.002 0.000 0.971 110 R CA 0.261 56.365 56.100 0.006 0.000 1.030 110 R CB 0.208 30.515 30.300 0.012 0.000 0.932 110 R HN 0.149 nan 8.270 nan 0.000 0.477 111 R N -0.345 120.154 120.500 -0.001 0.000 2.638 111 R HA 0.145 4.485 4.340 -0.000 0.000 0.261 111 R C -2.077 174.212 176.300 -0.018 0.000 1.515 111 R CA -1.181 54.916 56.100 -0.004 0.000 1.623 111 R CB 1.145 31.451 30.300 0.008 0.000 1.347 111 R HN 0.025 nan 8.270 nan 0.000 0.705 112 P HA -0.240 nan 4.420 nan 0.000 0.214 112 P C 1.165 178.431 177.300 -0.057 0.000 1.163 112 P CA 1.602 64.674 63.100 -0.047 0.000 0.889 112 P CB 0.357 32.031 31.700 -0.045 0.000 0.790 113 A N -0.097 122.693 122.820 -0.050 0.000 1.877 113 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 113 A C 2.307 179.847 177.584 -0.074 0.000 1.186 113 A CA 1.887 53.885 52.037 -0.065 0.000 0.620 113 A CB -1.718 17.249 19.000 -0.054 0.000 0.822 113 A HN 0.212 nan 8.150 nan 0.000 0.443 114 L N -0.005 121.196 121.223 -0.038 0.000 2.083 114 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 114 L C 2.358 179.216 176.870 -0.019 0.000 1.083 114 L CA 2.663 57.497 54.840 -0.010 0.000 0.752 114 L CB -0.443 41.636 42.059 0.034 0.000 0.899 114 L HN 0.271 nan 8.230 nan 0.000 0.433 115 S N -1.387 114.294 115.700 -0.031 0.000 2.406 115 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 115 S C 1.772 176.314 174.600 -0.097 0.000 1.020 115 S CA 1.295 59.467 58.200 -0.046 0.000 0.965 115 S CB -0.458 62.710 63.200 -0.054 0.000 0.798 115 S HN 0.550 nan 8.310 nan 0.000 0.488 116 T N 2.617 117.105 114.554 -0.111 0.000 2.746 116 T HA 0.095 4.445 4.350 -0.000 0.000 0.267 116 T C 1.163 175.774 174.700 -0.150 0.000 1.039 116 T CA 1.084 63.104 62.100 -0.133 0.000 1.142 116 T CB -0.354 68.442 68.868 -0.121 0.000 0.866 116 T HN 0.512 nan 8.240 nan 0.000 0.444 120 Q N 1.431 121.212 119.800 -0.031 0.000 2.020 120 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 120 Q C 2.065 178.093 176.000 0.046 0.000 0.974 120 Q CA 2.463 58.260 55.803 -0.010 0.000 0.829 120 Q CB 0.297 28.998 28.738 -0.060 0.000 0.894 120 Q HN 0.412 nan 8.270 nan 0.000 0.433 121 S N -0.042 115.683 115.700 0.041 0.000 2.374 121 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 121 S C 2.012 176.682 174.600 0.117 0.000 1.037 121 S CA 1.793 60.043 58.200 0.083 0.000 1.024 121 S CB -0.619 62.659 63.200 0.130 0.000 0.861 121 S HN 0.678 nan 8.310 nan 0.000 0.456 122 T N 0.910 115.568 114.554 0.173 0.000 3.023 122 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 122 T C 1.838 176.647 174.700 0.182 0.000 1.093 122 T CA 1.573 63.785 62.100 0.186 0.000 1.129 122 T CB -0.353 68.652 68.868 0.228 0.000 0.899 122 T HN 0.471 nan 8.240 nan 0.000 0.491 123 S N 0.781 116.630 115.700 0.250 0.000 2.470 123 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 123 S C 2.112 176.779 174.600 0.112 0.000 1.006 123 S CA 1.056 59.391 58.200 0.225 0.000 0.934 123 S CB -0.863 62.532 63.200 0.325 0.000 0.778 123 S HN 0.699 nan 8.310 nan 0.000 0.517 124 T N -0.605 114.000 114.554 0.085 0.000 3.107 124 T HA 0.511 4.861 4.350 -0.000 0.000 0.249 124 T C 0.528 175.252 174.700 0.040 0.000 1.096 124 T CA 0.133 62.265 62.100 0.054 0.000 1.012 124 T CB -0.227 68.668 68.868 0.044 0.000 0.977 124 T HN 0.477 nan 8.240 nan 0.000 0.527 125 A N 2.449 125.292 122.820 0.038 0.000 2.437 125 A HA 0.350 4.670 4.320 -0.000 0.000 0.303 125 A C 0.464 178.048 177.584 0.000 0.000 1.324 125 A CA -0.667 51.376 52.037 0.009 0.000 0.983 125 A CB -0.353 18.647 19.000 -0.000 0.000 1.142 125 A HN 0.483 nan 8.150 nan 0.000 0.541 126 N N 2.806 121.506 118.700 0.001 0.000 2.440 126 N HA -0.039 4.701 4.740 -0.000 0.000 0.265 126 N C 0.908 176.415 175.510 -0.004 0.000 1.239 126 N CA 0.128 53.181 53.050 0.004 0.000 0.909 126 N CB 1.181 39.676 38.487 0.013 0.000 1.066 126 N HN 0.345 nan 8.380 nan 0.000 0.474 127 V N 3.908 123.822 119.914 -0.001 0.000 3.383 127 V HA -0.124 3.996 4.120 -0.000 0.000 0.272 127 V C 1.743 177.841 176.094 0.007 0.000 1.181 127 V CA 1.809 64.108 62.300 -0.001 0.000 1.171 127 V CB -0.679 31.145 31.823 0.000 0.000 0.800 127 V HN 0.789 nan 8.190 nan 0.000 0.515 128 A N -0.621 122.206 122.820 0.013 0.000 2.085 128 A HA 0.064 4.384 4.320 -0.000 0.000 0.208 128 A C 2.266 179.873 177.584 0.038 0.000 1.191 128 A CA 1.019 53.070 52.037 0.023 0.000 0.799 128 A CB -0.005 19.008 19.000 0.022 0.000 0.877 128 A HN 0.660 nan 8.150 nan 0.000 0.473 129 S N -0.861 114.860 115.700 0.035 0.000 2.502 129 S HA 0.252 4.722 4.470 -0.000 0.000 0.215 129 S C 0.365 174.992 174.600 0.045 0.000 1.009 129 S CA 0.491 58.734 58.200 0.072 0.000 0.908 129 S CB -0.114 63.132 63.200 0.077 0.000 0.801 129 S HN 1.068 nan 8.310 nan 0.000 0.505 130 V N -0.137 119.731 119.914 -0.077 0.000 2.340 130 V HA 0.585 4.705 4.120 -0.000 0.000 0.277 130 V C -2.526 173.539 176.094 -0.048 0.000 1.017 130 V CA -2.077 60.095 62.300 -0.215 0.000 0.820 130 V CB 1.648 33.172 31.823 -0.499 0.000 1.028 130 V HN -0.053 nan 8.190 nan 0.000 0.436 131 P HA 0.003 nan 4.420 nan 0.000 0.223 131 P C 0.863 178.182 177.300 0.031 0.000 1.151 131 P CA 0.925 64.045 63.100 0.033 0.000 0.787 131 P CB 0.370 32.099 31.700 0.049 0.000 0.788 132 D N 0.327 120.754 120.400 0.046 0.000 2.218 132 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 132 D C 2.008 178.323 176.300 0.025 0.000 0.976 132 D CA 1.332 55.364 54.000 0.053 0.000 0.853 132 D CB -0.662 40.194 40.800 0.093 0.000 0.939 132 D HN 0.106 nan 8.370 nan 0.000 0.481 133 A N 0.570 123.393 122.820 0.006 0.000 2.125 133 A HA -0.010 4.311 4.320 -0.000 0.000 0.219 133 A C 2.262 179.845 177.584 -0.002 0.000 1.156 133 A CA 1.800 53.837 52.037 -0.000 0.000 0.671 133 A CB -0.840 18.152 19.000 -0.012 0.000 0.794 133 A HN 0.297 nan 8.150 nan 0.000 0.459 134 G N 0.267 109.069 108.800 0.002 0.000 2.524 134 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 134 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 134 G C 1.383 176.284 174.900 0.002 0.000 1.239 134 G CA 1.049 46.151 45.100 0.003 0.000 0.798 134 G HN 0.496 nan 8.290 nan 0.000 0.557 135 K N 0.257 120.658 120.400 0.002 0.000 2.588 135 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 135 K C 2.129 178.712 176.600 -0.030 0.000 1.044 135 K CA 0.250 56.534 56.287 -0.006 0.000 0.934 135 K CB -0.254 32.245 32.500 -0.001 0.000 0.773 135 K HN 0.236 nan 8.250 nan 0.000 0.489 136 V N 1.039 120.934 119.914 -0.031 0.000 2.307 136 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 136 V C 1.753 177.834 176.094 -0.021 0.000 1.045 136 V CA 1.825 64.080 62.300 -0.074 0.000 1.024 136 V CB -0.195 31.608 31.823 -0.033 0.000 0.651 136 V HN 0.408 nan 8.190 nan 0.000 0.449 137 D N -0.361 120.070 120.400 0.050 0.000 2.075 137 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 137 D C 2.220 178.580 176.300 0.100 0.000 0.985 137 D CA 1.539 55.609 54.000 0.117 0.000 0.834 137 D CB -0.203 40.633 40.800 0.061 0.000 0.987 137 D HN 0.232 nan 8.370 nan 0.000 0.452 138 R N 1.173 121.701 120.500 0.047 0.000 2.159 138 R HA -0.274 4.066 4.340 -0.000 0.000 0.249 138 R C 2.130 178.449 176.300 0.031 0.000 1.136 138 R CA 2.255 58.375 56.100 0.033 0.000 0.951 138 R CB -0.399 29.910 30.300 0.015 0.000 0.876 138 R HN 0.144 nan 8.270 nan 0.000 0.440 139 A N 0.175 122.992 122.820 -0.005 0.000 1.827 139 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 139 A C 1.989 179.585 177.584 0.019 0.000 1.212 139 A CA 1.692 53.701 52.037 -0.046 0.000 0.624 139 A CB -1.186 17.722 19.000 -0.154 0.000 0.853 139 A HN 0.413 nan 8.150 nan 0.000 0.450 140 F N 0.109 120.080 119.950 0.035 0.000 2.082 140 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 140 F C 2.479 178.276 175.800 -0.005 0.000 1.091 140 F CA 1.995 60.013 58.000 0.030 0.000 1.230 140 F CB -0.724 38.315 39.000 0.065 0.000 0.983 140 F HN 0.281 nan 8.300 nan 0.000 0.485 141 R N 0.000 120.626 120.500 0.210 0.000 2.088 141 R HA -0.267 4.073 4.340 -0.000 0.000 0.232 141 R C 2.279 178.619 176.300 0.067 0.000 1.136 141 R CA 2.032 58.196 56.100 0.106 0.000 0.926 141 R CB -0.666 29.679 30.300 0.076 0.000 0.837 141 R HN 0.179 nan 8.270 nan 0.000 0.429 142 Q N 0.561 120.392 119.800 0.052 0.000 2.217 142 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 142 Q C 0.328 176.342 176.000 0.023 0.000 0.988 142 Q CA 1.299 57.118 55.803 0.027 0.000 0.878 142 Q CB -0.358 28.390 28.738 0.016 0.000 0.909 142 Q HN 0.239 nan 8.270 nan 0.000 0.424 146 D N 1.144 121.535 120.400 -0.014 0.000 2.116 146 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 146 D C 1.974 178.264 176.300 -0.017 0.000 0.998 146 D CA 1.819 55.809 54.000 -0.017 0.000 0.836 146 D CB 0.094 40.887 40.800 -0.013 0.000 0.951 146 D HN 0.387 nan 8.370 nan 0.000 0.449 147 A N 1.260 124.068 122.820 -0.020 0.000 1.873 147 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 147 A C 2.342 179.917 177.584 -0.015 0.000 1.193 147 A CA 2.772 54.794 52.037 -0.025 0.000 0.629 147 A CB -0.748 18.227 19.000 -0.041 0.000 0.826 147 A HN 0.289 nan 8.150 nan 0.000 0.447 148 A N -2.245 120.568 122.820 -0.010 0.000 2.021 148 A HA 0.396 4.716 4.320 -0.000 0.000 0.216 148 A C 1.898 179.485 177.584 0.005 0.000 1.163 148 A CA 1.369 53.408 52.037 0.003 0.000 0.676 148 A CB -0.896 18.108 19.000 0.007 0.000 0.818 148 A HN 2.089 nan 8.150 nan 0.000 0.453 149 G N -0.328 108.468 108.800 -0.007 0.000 2.212 149 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.255 149 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.255 149 G C -0.083 174.807 174.900 -0.018 0.000 1.062 149 G CA 0.211 45.303 45.100 -0.013 0.000 0.815 149 G HN 0.660 nan 8.290 nan 0.000 0.497 150 I N -0.558 119.999 120.570 -0.021 0.000 2.342 150 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 150 I C 1.333 177.399 176.117 -0.085 0.000 1.010 150 I CA -0.722 60.557 61.300 -0.035 0.000 1.308 150 I CB 1.468 39.461 38.000 -0.013 0.000 1.400 150 I HN 0.153 nan 8.210 nan 0.000 0.488 151 E N 4.449 124.546 120.200 -0.172 0.000 2.076 151 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 151 E C 0.144 176.489 176.600 -0.426 0.000 0.979 151 E CA 1.508 57.693 56.400 -0.359 0.000 0.807 151 E CB 0.142 29.504 29.700 -0.563 0.000 0.761 151 E HN 0.701 nan 8.360 nan 0.000 0.454 152 H N 1.234 120.305 119.070 0.001 0.000 2.439 152 H HA 0.312 4.868 4.556 -0.000 0.000 0.239 152 H C -2.130 173.194 175.328 -0.006 0.000 1.432 152 H CA -2.185 53.861 56.048 -0.002 0.000 1.373 152 H CB 0.462 30.222 29.762 -0.003 0.000 1.463 152 H HN 0.181 nan 8.280 nan 0.000 0.530 153 P HA -0.031 nan 4.420 nan 0.000 0.267 153 P C 0.376 177.700 177.300 0.040 0.000 1.200 153 P CA -0.101 63.023 63.100 0.040 0.000 0.772 153 P CB 1.129 32.844 31.700 0.024 0.000 0.855 154 T N -2.196 112.371 114.554 0.021 0.000 2.902 154 T HA 0.163 4.513 4.350 -0.000 0.000 0.280 154 T C 1.165 175.871 174.700 0.010 0.000 0.992 154 T CA -0.640 61.468 62.100 0.012 0.000 1.015 154 T CB 1.327 70.196 68.868 0.001 0.000 1.044 154 T HN 0.473 nan 8.240 nan 0.000 0.520 155 E N 0.113 120.318 120.200 0.008 0.000 2.209 155 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 155 E C 1.854 178.457 176.600 0.005 0.000 0.993 155 E CA 1.619 58.023 56.400 0.007 0.000 0.819 155 E CB 0.028 29.731 29.700 0.005 0.000 0.745 155 E HN 0.879 nan 8.360 nan 0.000 0.477 156 E N 0.187 120.388 120.200 0.002 0.000 2.230 156 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 156 E C 1.376 177.976 176.600 0.001 0.000 0.987 156 E CA 1.194 57.594 56.400 0.001 0.000 0.841 156 E CB -0.000 29.698 29.700 -0.003 0.000 0.783 156 E HN 0.155 nan 8.360 nan 0.000 0.481 157 D N 0.838 121.238 120.400 -0.001 0.000 2.092 157 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 157 D C 1.814 178.117 176.300 0.006 0.000 0.994 157 D CA 0.943 54.943 54.000 0.001 0.000 0.828 157 D CB -0.184 40.616 40.800 0.000 0.000 0.963 157 D HN 0.194 nan 8.370 nan 0.000 0.450 158 L N 1.089 122.317 121.223 0.009 0.000 2.042 158 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 158 L C 2.547 179.424 176.870 0.012 0.000 1.076 158 L CA 1.555 56.403 54.840 0.012 0.000 0.749 158 L CB -1.528 40.539 42.059 0.014 0.000 0.893 158 L HN 0.042 nan 8.230 nan 0.000 0.432 159 T N -0.294 114.266 114.554 0.010 0.000 2.708 159 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 159 T C 1.951 176.658 174.700 0.011 0.000 1.037 159 T CA 1.428 63.534 62.100 0.010 0.000 1.146 159 T CB -0.322 68.551 68.868 0.008 0.000 0.865 159 T HN 0.428 nan 8.240 nan 0.000 0.435 160 A N 1.230 124.056 122.820 0.009 0.000 1.883 160 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 160 A C 2.313 179.904 177.584 0.010 0.000 1.186 160 A CA 1.361 53.404 52.037 0.010 0.000 0.624 160 A CB -0.923 18.082 19.000 0.008 0.000 0.822 160 A HN 0.485 nan 8.150 nan 0.000 0.444 161 L N -1.120 120.108 121.223 0.008 0.000 2.141 161 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 161 L C 2.799 179.674 176.870 0.008 0.000 1.094 161 L CA 1.567 56.409 54.840 0.003 0.000 0.763 161 L CB -0.463 41.598 42.059 0.003 0.000 0.908 161 L HN 0.485 nan 8.230 nan 0.000 0.437 162 R N 0.817 121.326 120.500 0.014 0.000 2.066 162 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 162 R C 2.315 178.626 176.300 0.018 0.000 1.131 162 R CA 1.326 57.436 56.100 0.017 0.000 0.955 162 R CB -0.230 30.080 30.300 0.017 0.000 0.851 162 R HN 0.311 nan 8.270 nan 0.000 0.432 163 L N 0.938 122.173 121.223 0.019 0.000 2.046 163 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 163 L C 2.572 179.465 176.870 0.039 0.000 1.077 163 L CA 0.682 55.538 54.840 0.026 0.000 0.747 163 L CB -0.545 41.528 42.059 0.024 0.000 0.896 163 L HN 0.261 nan 8.230 nan 0.000 0.432 164 L N 0.190 121.433 121.223 0.033 0.000 2.017 164 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 164 L C 2.537 179.452 176.870 0.074 0.000 1.073 164 L CA 2.046 56.913 54.840 0.046 0.000 0.745 164 L CB -0.538 41.529 42.059 0.015 0.000 0.894 164 L HN 0.197 nan 8.230 nan 0.000 0.432 165 V N -2.147 117.784 119.914 0.029 0.000 2.667 165 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 165 V C 2.150 178.312 176.094 0.113 0.000 1.065 165 V CA 1.666 63.988 62.300 0.036 0.000 1.083 165 V CB -0.557 31.183 31.823 -0.138 0.000 0.692 165 V HN 0.674 nan 8.190 nan 0.000 0.468 166 Q N -0.339 119.503 119.800 0.069 0.000 2.083 166 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 166 Q C 2.225 178.304 176.000 0.132 0.000 0.969 166 Q CA 1.683 57.525 55.803 0.066 0.000 0.838 166 Q CB -0.287 28.465 28.738 0.025 0.000 0.900 166 Q HN 0.617 nan 8.270 nan 0.000 0.436 167 L N 0.106 121.403 121.223 0.123 0.000 2.012 167 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 167 L C 1.892 178.866 176.870 0.173 0.000 1.073 167 L CA 1.922 56.838 54.840 0.126 0.000 0.748 167 L CB -0.919 41.203 42.059 0.105 0.000 0.891 167 L HN 0.386 nan 8.230 nan 0.000 0.431 168 W N -0.654 120.655 121.300 0.015 0.000 2.363 168 W HA -0.264 4.396 4.660 -0.000 0.000 0.296 168 W C 2.346 178.876 176.519 0.018 0.000 1.212 168 W CA 1.792 59.136 57.345 -0.002 0.000 1.260 168 W CB -0.663 28.767 29.460 -0.051 0.000 1.131 168 W HN 0.251 nan 8.180 nan 0.000 0.530 169 F N 0.948 120.775 119.950 -0.204 0.000 2.102 169 F HA -0.060 4.467 4.527 0.000 0.000 0.298 169 F C 2.522 178.157 175.800 -0.275 0.000 1.105 169 F CA 2.535 60.320 58.000 -0.359 0.000 1.239 169 F CB -0.879 38.044 39.000 -0.129 0.000 0.991 169 F HN -0.068 nan 8.300 nan 0.000 0.474 170 G N -0.194 108.622 108.800 0.028 0.000 2.491 170 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 170 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 170 G C 1.743 176.556 174.900 -0.146 0.000 1.180 170 G CA 1.371 46.445 45.100 -0.043 0.000 0.774 170 G HN 0.303 nan 8.290 nan 0.000 0.562 171 V N 1.678 121.502 119.914 -0.151 0.000 2.252 171 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 171 V C 2.850 178.776 176.094 -0.281 0.000 1.056 171 V CA 1.603 63.804 62.300 -0.165 0.000 1.022 171 V CB -0.450 31.322 31.823 -0.086 0.000 0.641 171 V HN 0.328 nan 8.190 nan 0.000 0.445 172 I N -0.104 120.152 120.570 -0.524 0.000 2.151 172 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 172 I C 2.582 178.460 176.117 -0.399 0.000 1.080 172 I CA 2.318 63.292 61.300 -0.543 0.000 1.339 172 I CB -1.071 36.405 38.000 -0.873 0.000 1.039 172 I HN 0.508 nan 8.210 nan 0.000 0.409 173 Q N 0.568 120.109 119.800 -0.432 0.000 2.079 173 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 173 Q C 2.430 178.313 176.000 -0.194 0.000 0.974 173 Q CA 2.277 57.889 55.803 -0.318 0.000 0.840 173 Q CB -0.058 28.488 28.738 -0.320 0.000 0.898 173 Q HN 0.385 nan 8.270 nan 0.000 0.430 174 S N -0.683 114.921 115.700 -0.161 0.000 2.400 174 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 174 S C 2.073 176.613 174.600 -0.100 0.000 1.025 174 S CA 1.398 59.534 58.200 -0.106 0.000 0.993 174 S CB -0.732 62.418 63.200 -0.083 0.000 0.808 174 S HN 0.675 nan 8.310 nan 0.000 0.478 175 C N 0.890 120.115 119.300 -0.124 0.000 2.476 175 C HA 0.173 4.633 4.460 -0.000 0.000 0.278 175 C C 2.362 177.295 174.990 -0.095 0.000 1.274 175 C CA 0.486 59.444 59.018 -0.099 0.000 1.713 175 C CB -1.547 26.131 27.740 -0.103 0.000 2.039 175 C HN 0.551 nan 8.230 nan 0.000 0.484 176 L N 2.017 123.165 121.223 -0.124 0.000 2.353 176 L HA -0.016 4.324 4.340 -0.000 0.000 0.220 176 L C 1.732 178.548 176.870 -0.090 0.000 1.133 176 L CA 1.611 56.386 54.840 -0.109 0.000 0.798 176 L CB -1.484 40.493 42.059 -0.137 0.000 0.922 176 L HN 0.451 nan 8.230 nan 0.000 0.445 177 N N -0.292 118.354 118.700 -0.089 0.000 2.398 177 N HA 0.099 4.839 4.740 -0.000 0.000 0.188 177 N C 1.504 176.982 175.510 -0.054 0.000 1.122 177 N CA 0.886 53.894 53.050 -0.070 0.000 0.866 177 N CB 0.473 38.919 38.487 -0.069 0.000 0.970 177 N HN 0.355 nan 8.380 nan 0.000 0.462 178 G N 0.383 109.152 108.800 -0.052 0.000 2.176 178 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 178 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 178 G C 1.106 175.985 174.900 -0.034 0.000 0.986 178 G CA -0.003 45.073 45.100 -0.039 0.000 0.643 178 G HN 0.341 nan 8.290 nan 0.000 0.522 179 R N -0.758 119.718 120.500 -0.039 0.000 2.254 179 R HA 0.469 4.809 4.340 -0.000 0.000 0.195 179 R C 0.541 176.824 176.300 -0.028 0.000 0.957 179 R CA 1.022 57.103 56.100 -0.032 0.000 1.024 179 R CB 0.791 31.070 30.300 -0.035 0.000 0.952 179 R HN 0.504 nan 8.270 nan 0.000 0.484 180 V N 0.476 120.371 119.914 -0.031 0.000 3.087 180 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 180 V C -0.663 175.418 176.094 -0.022 0.000 1.187 180 V CA -0.790 61.497 62.300 -0.023 0.000 0.999 180 V CB 2.389 34.199 31.823 -0.023 0.000 1.049 180 V HN 0.293 nan 8.190 nan 0.000 0.431 181 S N 5.110 120.803 115.700 -0.012 0.000 2.624 181 S HA 0.416 4.886 4.470 -0.000 0.000 0.263 181 S C 1.197 175.794 174.600 -0.004 0.000 1.287 181 S CA -0.146 58.049 58.200 -0.009 0.000 0.990 181 S CB 0.870 64.068 63.200 -0.003 0.000 0.950 181 S HN 0.662 nan 8.310 nan 0.000 0.561 182 I N 0.978 121.548 120.570 -0.000 0.000 2.163 182 I HA -0.044 4.126 4.170 -0.000 0.000 0.240 182 I C -0.768 175.365 176.117 0.026 0.000 1.081 182 I CA 0.753 62.059 61.300 0.010 0.000 1.353 182 I CB -1.809 36.196 38.000 0.009 0.000 1.054 182 I HN 0.483 nan 8.210 nan 0.000 0.407 183 P HA -0.165 nan 4.420 nan 0.000 0.216 183 P C 0.993 178.314 177.300 0.035 0.000 1.153 183 P CA 1.566 64.686 63.100 0.033 0.000 0.858 183 P CB -0.073 31.641 31.700 0.023 0.000 0.789 184 D N -0.920 119.494 120.400 0.023 0.000 2.178 184 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 184 D C 2.011 178.329 176.300 0.031 0.000 0.974 184 D CA 1.340 55.352 54.000 0.021 0.000 0.841 184 D CB -0.692 40.114 40.800 0.010 0.000 0.953 184 D HN 0.058 nan 8.370 nan 0.000 0.478 185 A N 1.212 124.049 122.820 0.029 0.000 1.908 185 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 185 A C 2.064 179.704 177.584 0.093 0.000 1.181 185 A CA 1.473 53.533 52.037 0.039 0.000 0.627 185 A CB -0.483 18.524 19.000 0.011 0.000 0.818 185 A HN 0.210 nan 8.150 nan 0.000 0.445 186 E N -0.240 120.027 120.200 0.112 0.000 2.107 186 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 186 E C 2.278 178.990 176.600 0.185 0.000 0.982 186 E CA 1.233 57.747 56.400 0.189 0.000 0.809 186 E CB -0.186 29.622 29.700 0.180 0.000 0.756 186 E HN 0.730 nan 8.360 nan 0.000 0.459 187 S N 0.919 116.677 115.700 0.097 0.000 2.453 187 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 187 S C 1.382 176.002 174.600 0.033 0.000 1.005 187 S CA 1.068 59.292 58.200 0.039 0.000 0.949 187 S CB -0.001 63.210 63.200 0.019 0.000 0.774 187 S HN 0.061 nan 8.310 nan 0.000 0.510 188 D N 1.538 121.975 120.400 0.062 0.000 2.123 188 D HA 0.114 4.754 4.640 -0.000 0.000 0.200 188 D C 1.759 178.115 176.300 0.094 0.000 0.976 188 D CA 0.932 54.967 54.000 0.059 0.000 0.831 188 D CB -0.326 40.506 40.800 0.052 0.000 0.974 188 D HN 0.483 nan 8.370 nan 0.000 0.469 189 I N 0.490 121.162 120.570 0.170 0.000 2.315 189 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 189 I C 2.445 178.670 176.117 0.181 0.000 1.117 189 I CA 0.604 62.053 61.300 0.249 0.000 1.404 189 I CB -0.066 38.166 38.000 0.386 0.000 1.071 189 I HN -0.121 nan 8.210 nan 0.000 0.419 190 R N 1.210 121.726 120.500 0.026 0.000 2.080 190 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 190 R C 2.357 178.551 176.300 -0.178 0.000 1.137 190 R CA 1.713 57.579 56.100 -0.390 0.000 0.943 190 R CB -0.589 29.443 30.300 -0.446 0.000 0.846 190 R HN 0.175 nan 8.270 nan 0.000 0.431 191 R N 0.340 120.794 120.500 -0.078 0.000 2.148 191 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 191 R C 1.893 178.185 176.300 -0.013 0.000 1.088 191 R CA 1.557 57.628 56.100 -0.048 0.000 0.985 191 R CB -0.573 29.711 30.300 -0.026 0.000 0.880 191 R HN 0.238 nan 8.270 nan 0.000 0.451 192 A N -0.429 122.403 122.820 0.020 0.000 1.898 192 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 192 A C 2.407 180.011 177.584 0.033 0.000 1.181 192 A CA 1.412 53.473 52.037 0.039 0.000 0.620 192 A CB -0.993 18.052 19.000 0.075 0.000 0.819 192 A HN 0.507 nan 8.150 nan 0.000 0.442 193 C N -0.278 119.045 119.300 0.037 0.000 2.429 193 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 193 C C 2.366 177.360 174.990 0.007 0.000 1.262 193 C CA 1.078 60.117 59.018 0.034 0.000 1.733 193 C CB -1.161 26.619 27.740 0.067 0.000 2.010 193 C HN 0.592 nan 8.230 nan 0.000 0.483 194 D N 0.780 121.168 120.400 -0.020 0.000 2.104 194 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 194 D C 2.053 178.348 176.300 -0.007 0.000 0.994 194 D CA 1.269 55.254 54.000 -0.024 0.000 0.830 194 D CB -0.357 40.416 40.800 -0.046 0.000 0.959 194 D HN 0.444 nan 8.370 nan 0.000 0.452 195 L N -0.132 121.090 121.223 -0.003 0.000 2.102 195 L HA 0.016 4.356 4.340 -0.000 0.000 0.202 195 L C 2.560 179.435 176.870 0.008 0.000 1.076 195 L CA 0.362 55.204 54.840 0.003 0.000 0.761 195 L CB -0.237 41.824 42.059 0.004 0.000 0.921 195 L HN -0.022 nan 8.230 nan 0.000 0.444 196 L N -0.255 120.976 121.223 0.013 0.000 2.093 196 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 196 L C 1.878 178.757 176.870 0.014 0.000 1.085 196 L CA 1.110 55.959 54.840 0.016 0.000 0.755 196 L CB -0.214 41.858 42.059 0.023 0.000 0.904 196 L HN 0.297 nan 8.230 nan 0.000 0.435 197 L N -0.533 120.698 121.223 0.015 0.000 2.653 197 L HA 0.038 4.378 4.340 -0.000 0.000 0.231 197 L C 2.154 179.034 176.870 0.017 0.000 1.153 197 L CA -0.360 54.490 54.840 0.016 0.000 0.933 197 L CB -0.091 41.980 42.059 0.021 0.000 1.175 197 L HN 0.077 nan 8.230 nan 0.000 0.473 198 V N -2.688 117.234 119.914 0.014 0.000 2.439 198 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 198 V C 1.463 177.568 176.094 0.018 0.000 1.074 198 V CA 1.937 64.246 62.300 0.016 0.000 1.076 198 V CB -0.703 31.126 31.823 0.011 0.000 0.664 198 V HN 0.632 nan 8.190 nan 0.000 0.461 199 N N -0.005 118.700 118.700 0.008 0.000 2.214 199 N HA 0.262 5.002 4.740 -0.000 0.000 0.214 199 N C 0.250 175.749 175.510 -0.019 0.000 1.132 199 N CA -0.321 52.726 53.050 -0.004 0.000 0.856 199 N CB 0.781 39.263 38.487 -0.009 0.000 1.020 199 N HN 0.384 nan 8.380 nan 0.000 0.509 200 L N 2.700 123.922 121.223 -0.002 0.000 2.628 200 L HA -0.073 4.267 4.340 -0.000 0.000 0.274 200 L C 1.604 178.446 176.870 -0.047 0.000 1.209 200 L CA 0.367 55.203 54.840 -0.007 0.000 0.930 200 L CB 0.378 42.449 42.059 0.019 0.000 1.183 200 L HN 0.124 nan 8.230 nan 0.000 0.492 201 S N 4.552 120.194 115.700 -0.097 0.000 2.515 201 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 201 S C 0.737 175.034 174.600 -0.505 0.000 0.987 201 S CA 0.496 58.547 58.200 -0.248 0.000 0.936 201 S CB -0.942 62.167 63.200 -0.152 0.000 0.766 201 S HN 0.929 nan 8.310 nan 0.000 0.528 202 H N 0.000 119.075 119.070 0.009 0.000 2.539 202 H HA 0.000 4.556 4.556 0.000 0.000 0.296 202 H CA 0.000 56.052 56.048 0.007 0.000 1.023 202 H CB 0.000 29.765 29.762 0.006 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496