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 2p9j_1_D DATA FIRST_RESID 1 DATA SEQUENCE ALRDRVKKLK LLIXDIDGVL TDGKLYYTEH GETIKVFNVL DGIGIKLLQK DATA SEQUENCE XGITLAVISG RDSAPLITRL KELGVEEIYT GSYKKLEIYE KIKEKYSLKD DATA SEQUENCE EEIGFIGDDV VDIEVXKKVG FPVAVRNAVE EVRKVAVYIT QRNGGEGALR DATA SEQUENCE EVAELIHFLK N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 L N 0.224 121.498 121.223 0.085 0.000 2.141 2 L HA 0.056 4.396 4.340 0.001 0.000 0.209 2 L C 2.310 179.202 176.870 0.037 0.000 1.094 2 L CA 2.148 57.057 54.840 0.114 0.000 0.763 2 L CB -0.424 41.734 42.059 0.165 0.000 0.908 2 L HN 0.554 nan 8.230 nan 0.000 0.437 3 R N -0.473 120.031 120.500 0.006 0.000 2.081 3 R HA -0.138 4.202 4.340 0.001 0.000 0.235 3 R C 1.842 178.103 176.300 -0.065 0.000 1.131 3 R CA 1.538 57.605 56.100 -0.054 0.000 0.960 3 R CB -0.604 29.661 30.300 -0.058 0.000 0.856 3 R HN 0.448 nan 8.270 nan 0.000 0.436 4 D N 0.460 120.843 120.400 -0.029 0.000 2.117 4 D HA -0.129 4.511 4.640 0.001 0.000 0.197 4 D C 2.027 178.310 176.300 -0.029 0.000 0.987 4 D CA 1.148 55.133 54.000 -0.025 0.000 0.829 4 D CB -0.143 40.657 40.800 -0.001 0.000 0.961 4 D HN 0.229 nan 8.370 nan 0.000 0.460 5 R N 0.498 120.993 120.500 -0.008 0.000 2.073 5 R HA -0.067 4.273 4.340 0.001 0.000 0.234 5 R C 2.495 178.720 176.300 -0.125 0.000 1.134 5 R CA 0.736 56.839 56.100 0.005 0.000 0.952 5 R CB -0.453 29.924 30.300 0.129 0.000 0.850 5 R HN 0.067 nan 8.270 nan 0.000 0.433 6 V N 1.448 121.203 119.914 -0.266 0.000 2.427 6 V HA -0.208 3.912 4.120 0.001 0.000 0.248 6 V C 1.982 177.927 176.094 -0.248 0.000 1.051 6 V CA 1.608 63.641 62.300 -0.446 0.000 1.048 6 V CB -0.358 31.168 31.823 -0.496 0.000 0.666 6 V HN 0.283 nan 8.190 nan 0.000 0.456 7 K N -0.013 120.291 120.400 -0.161 0.000 2.280 7 K HA -0.139 4.182 4.320 0.001 0.000 0.202 7 K C 1.992 178.541 176.600 -0.084 0.000 1.047 7 K CA 1.078 57.297 56.287 -0.114 0.000 0.942 7 K CB -0.097 32.349 32.500 -0.089 0.000 0.739 7 K HN 0.436 nan 8.250 nan 0.000 0.457 8 K N 0.367 120.723 120.400 -0.073 0.000 2.400 8 K HA 0.021 4.342 4.320 0.001 0.000 0.194 8 K C 0.122 176.699 176.600 -0.037 0.000 1.033 8 K CA -0.138 56.126 56.287 -0.039 0.000 1.021 8 K CB 0.175 32.669 32.500 -0.011 0.000 0.808 8 K HN -0.026 nan 8.250 nan 0.000 0.505 9 L N 1.962 123.139 121.223 -0.077 0.000 2.500 9 L HA -0.050 4.291 4.340 0.001 0.000 0.272 9 L C 0.544 177.386 176.870 -0.046 0.000 1.149 9 L CA 0.963 55.764 54.840 -0.065 0.000 0.897 9 L CB 0.389 42.356 42.059 -0.154 0.000 1.178 9 L HN -0.024 nan 8.230 nan 0.000 0.473 10 K N 4.523 124.910 120.400 -0.022 0.000 2.436 10 K HA 0.307 4.628 4.320 0.001 0.000 0.198 10 K C -0.526 176.038 176.600 -0.060 0.000 1.174 10 K CA -0.126 56.141 56.287 -0.033 0.000 0.951 10 K CB 0.756 33.246 32.500 -0.017 0.000 1.040 10 K HN 0.509 nan 8.250 nan 0.000 0.536 11 L N 1.420 122.617 121.223 -0.044 0.000 2.455 11 L HA 0.454 4.795 4.340 0.001 0.000 0.264 11 L C -2.040 174.833 176.870 0.006 0.000 0.968 11 L CA -1.053 53.741 54.840 -0.077 0.000 0.827 11 L CB 1.946 43.918 42.059 -0.146 0.000 1.317 11 L HN -0.132 nan 8.230 nan 0.000 0.407 12 L N 5.611 126.831 121.223 -0.006 0.000 2.343 12 L HA 0.621 4.962 4.340 0.001 0.000 0.278 12 L C -0.704 176.154 176.870 -0.020 0.000 0.996 12 L CA -0.060 54.802 54.840 0.036 0.000 0.831 12 L CB 1.294 43.386 42.059 0.055 0.000 1.232 12 L HN 0.491 nan 8.230 nan 0.000 0.413 16 I N -0.378 120.217 120.570 0.042 0.000 3.393 16 I HA 0.092 4.263 4.170 0.001 0.000 0.250 16 I C 0.136 176.297 176.117 0.073 0.000 1.122 16 I CA 0.661 62.007 61.300 0.077 0.000 1.484 16 I CB -0.415 37.645 38.000 0.100 0.000 1.468 16 I HN 0.284 nan 8.210 nan 0.000 0.461 17 D N 2.213 122.652 120.400 0.064 0.000 2.363 17 D HA 0.317 4.957 4.640 0.001 0.000 0.263 17 D C 1.146 177.480 176.300 0.057 0.000 1.258 17 D CA 1.061 55.095 54.000 0.056 0.000 0.907 17 D CB 0.764 41.605 40.800 0.068 0.000 1.107 17 D HN 0.579 nan 8.370 nan 0.000 0.495 18 G N 1.412 110.240 108.800 0.045 0.000 2.157 18 G HA2 -0.277 3.684 3.960 0.001 0.000 0.248 18 G HA3 -0.277 3.684 3.960 0.001 0.000 0.248 18 G C 0.792 175.718 174.900 0.044 0.000 0.979 18 G CA 0.221 45.347 45.100 0.043 0.000 0.650 18 G HN 0.480 nan 8.290 nan 0.000 0.529 19 V N -1.144 118.798 119.914 0.048 0.000 3.102 19 V HA 0.342 4.462 4.120 0.001 0.000 0.225 19 V C 1.936 178.065 176.094 0.059 0.000 1.301 19 V CA 1.286 63.613 62.300 0.045 0.000 1.308 19 V CB 0.261 32.101 31.823 0.029 0.000 1.129 19 V HN 0.153 nan 8.190 nan 0.000 0.502 20 L N -0.146 121.127 121.223 0.084 0.000 2.590 20 L HA 0.352 4.692 4.340 0.001 0.000 0.227 20 L C 0.638 177.580 176.870 0.120 0.000 1.099 20 L CA 1.250 56.174 54.840 0.141 0.000 0.872 20 L CB 0.180 42.374 42.059 0.226 0.000 1.088 20 L HN 0.309 nan 8.230 nan 0.000 0.479 21 T N -1.524 113.058 114.554 0.046 0.000 2.906 21 T HA 0.240 4.591 4.350 0.001 0.000 0.295 21 T C 0.092 174.798 174.700 0.009 0.000 1.075 21 T CA -0.457 61.628 62.100 -0.026 0.000 1.005 21 T CB 2.031 70.851 68.868 -0.080 0.000 1.136 21 T HN 0.069 nan 8.240 nan 0.000 0.498 22 D N -0.382 120.024 120.400 0.010 0.000 2.319 22 D HA 0.240 4.881 4.640 0.001 0.000 0.230 22 D C 1.482 177.797 176.300 0.025 0.000 1.094 22 D CA 0.453 54.467 54.000 0.024 0.000 0.856 22 D CB -0.395 40.422 40.800 0.029 0.000 0.915 22 D HN 0.923 nan 8.370 nan 0.000 0.517 23 G N -0.279 108.537 108.800 0.027 0.000 2.217 23 G HA2 -0.319 3.642 3.960 0.001 0.000 0.246 23 G HA3 -0.319 3.642 3.960 0.001 0.000 0.246 23 G C 0.349 175.268 174.900 0.031 0.000 0.990 23 G CA 0.105 45.224 45.100 0.032 0.000 0.627 23 G HN 0.425 nan 8.290 nan 0.000 0.522 24 K N 0.242 120.659 120.400 0.029 0.000 2.355 24 K HA 0.662 4.982 4.320 0.001 0.000 0.270 24 K C 0.372 177.006 176.600 0.056 0.000 1.003 24 K CA 0.223 56.512 56.287 0.003 0.000 0.957 24 K CB 0.466 32.955 32.500 -0.018 0.000 0.939 24 K HN 0.318 nan 8.250 nan 0.000 0.482 25 L N 3.989 125.226 121.223 0.024 0.000 2.372 25 L HA 0.357 4.697 4.340 0.001 0.000 0.274 25 L C -1.041 175.929 176.870 0.168 0.000 0.988 25 L CA -0.807 54.130 54.840 0.161 0.000 0.833 25 L CB 0.992 43.212 42.059 0.270 0.000 1.236 25 L HN 0.554 nan 8.230 nan 0.000 0.410 26 Y N 2.440 122.784 120.300 0.073 0.000 2.477 26 Y HA 0.344 4.894 4.550 0.001 0.000 0.349 26 Y C -0.345 175.581 175.900 0.044 0.000 0.977 26 Y CA -0.320 57.822 58.100 0.071 0.000 1.214 26 Y CB 0.513 38.973 38.460 0.001 0.000 1.124 26 Y HN 0.363 nan 8.280 nan 0.000 0.521 27 Y N 1.720 122.065 120.300 0.075 0.000 2.361 27 Y HA 0.421 4.972 4.550 0.001 0.000 0.332 27 Y C 0.756 176.683 175.900 0.046 0.000 1.101 27 Y CA -0.839 57.292 58.100 0.051 0.000 1.137 27 Y CB 1.748 40.215 38.460 0.013 0.000 1.207 27 Y HN 0.591 nan 8.280 nan 0.000 0.463 28 T N -2.410 112.222 114.554 0.129 0.000 2.762 28 T HA 0.244 4.595 4.350 0.001 0.000 0.272 28 T C 1.054 175.785 174.700 0.053 0.000 0.982 28 T CA -0.726 61.422 62.100 0.079 0.000 1.013 28 T CB 1.139 70.032 68.868 0.043 0.000 1.309 28 T HN 0.689 nan 8.240 nan 0.000 0.572 29 E N 0.068 120.235 120.200 -0.055 0.000 2.169 29 E HA -0.280 4.070 4.350 0.001 0.000 0.202 29 E C 0.777 177.234 176.600 -0.239 0.000 1.016 29 E CA 1.749 58.029 56.400 -0.199 0.000 0.817 29 E CB -0.255 29.221 29.700 -0.373 0.000 0.736 29 E HN 0.750 nan 8.360 nan 0.000 0.462 30 H N -1.163 117.934 119.070 0.046 0.000 2.488 30 H HA 0.336 4.893 4.556 0.001 0.000 0.294 30 H C 0.449 175.777 175.328 -0.001 0.000 1.088 30 H CA -0.254 55.811 56.048 0.028 0.000 1.086 30 H CB 0.900 30.669 29.762 0.012 0.000 1.569 30 H HN 0.382 nan 8.280 nan 0.000 0.548 31 G N 1.046 109.892 108.800 0.076 0.000 2.512 31 G HA2 -0.269 3.691 3.960 0.001 0.000 0.210 31 G HA3 -0.269 3.691 3.960 0.001 0.000 0.210 31 G C -0.484 174.100 174.900 -0.526 0.000 1.295 31 G CA -0.682 44.326 45.100 -0.153 0.000 0.934 31 G HN 0.403 nan 8.290 nan 0.000 0.554 32 E N 0.415 120.186 120.200 -0.715 0.000 1.985 32 E HA 0.466 4.817 4.350 0.001 0.000 0.268 32 E C 0.870 177.350 176.600 -0.201 0.000 1.219 32 E CA 0.600 56.675 56.400 -0.541 0.000 0.942 32 E CB -0.131 29.316 29.700 -0.422 0.000 1.045 32 E HN 0.436 nan 8.360 nan 0.000 0.413 33 T N 4.393 118.874 114.554 -0.121 0.000 2.985 33 T HA 0.247 4.597 4.350 0.001 0.000 0.254 33 T C 0.256 174.942 174.700 -0.023 0.000 1.021 33 T CA -0.027 62.049 62.100 -0.040 0.000 0.957 33 T CB 0.288 69.155 68.868 -0.001 0.000 1.047 33 T HN 0.348 nan 8.240 nan 0.000 0.511 34 I N 1.364 121.919 120.570 -0.024 0.000 2.465 34 I HA 0.501 4.672 4.170 0.001 0.000 0.291 34 I C -0.517 175.529 176.117 -0.118 0.000 1.014 34 I CA -0.869 60.385 61.300 -0.076 0.000 1.093 34 I CB 2.348 40.279 38.000 -0.115 0.000 1.267 34 I HN -0.224 nan 8.210 nan 0.000 0.431 35 K N 4.880 125.165 120.400 -0.192 0.000 2.482 35 K HA 0.661 4.982 4.320 0.001 0.000 0.251 35 K C -1.651 174.631 176.600 -0.531 0.000 0.936 35 K CA -0.579 55.512 56.287 -0.327 0.000 0.791 35 K CB 2.275 34.612 32.500 -0.272 0.000 1.213 35 K HN 0.359 nan 8.250 nan 0.000 0.428 36 V N 5.513 125.059 119.914 -0.614 0.000 2.370 36 V HA 0.479 4.599 4.120 0.001 0.000 0.279 36 V C -0.546 175.183 176.094 -0.609 0.000 1.029 36 V CA -0.512 61.499 62.300 -0.481 0.000 0.870 36 V CB 0.441 32.071 31.823 -0.322 0.000 0.984 36 V HN 0.587 nan 8.190 nan 0.000 0.451 37 F N 2.274 122.200 119.950 -0.039 0.000 2.585 37 F HA 0.543 5.070 4.527 0.001 0.000 0.350 37 F C 0.522 176.314 175.800 -0.014 0.000 1.074 37 F CA -0.947 57.042 58.000 -0.019 0.000 1.032 37 F CB 1.036 40.023 39.000 -0.021 0.000 1.330 37 F HN 0.350 nan 8.300 nan 0.000 0.495 38 N N 0.177 119.003 118.700 0.209 0.000 2.342 38 N HA 0.184 4.925 4.740 0.001 0.000 0.293 38 N C 0.385 175.946 175.510 0.085 0.000 1.026 38 N CA -0.151 52.964 53.050 0.108 0.000 0.857 38 N CB 2.255 40.788 38.487 0.078 0.000 1.256 38 N HN 0.550 nan 8.380 nan 0.000 0.484 39 V N 5.020 124.967 119.914 0.055 0.000 2.490 39 V HA -0.124 3.997 4.120 0.001 0.000 0.250 39 V C 2.099 178.204 176.094 0.019 0.000 1.061 39 V CA 1.506 63.823 62.300 0.030 0.000 1.064 39 V CB -0.327 31.508 31.823 0.020 0.000 0.670 39 V HN 0.638 nan 8.190 nan 0.000 0.461 40 L N -0.350 120.888 121.223 0.025 0.000 2.083 40 L HA -0.149 4.191 4.340 0.001 0.000 0.209 40 L C 2.352 179.232 176.870 0.017 0.000 1.083 40 L CA 1.808 56.659 54.840 0.018 0.000 0.752 40 L CB -0.834 41.240 42.059 0.024 0.000 0.899 40 L HN 0.339 nan 8.230 nan 0.000 0.433 41 D N 0.232 120.649 120.400 0.027 0.000 2.178 41 D HA -0.126 4.515 4.640 0.001 0.000 0.201 41 D C 2.105 178.402 176.300 -0.005 0.000 0.980 41 D CA 1.412 55.425 54.000 0.022 0.000 0.842 41 D CB -0.176 40.652 40.800 0.046 0.000 0.948 41 D HN 0.371 nan 8.370 nan 0.000 0.472 42 G N 1.456 110.248 108.800 -0.014 0.000 2.421 42 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 42 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 42 G C 1.567 176.447 174.900 -0.033 0.000 1.171 42 G CA 0.262 45.340 45.100 -0.037 0.000 0.775 42 G HN 0.181 nan 8.290 nan 0.000 0.543 43 I N 2.031 122.587 120.570 -0.024 0.000 2.361 43 I HA -0.057 4.113 4.170 0.001 0.000 0.251 43 I C 2.963 179.062 176.117 -0.031 0.000 1.133 43 I CA 1.080 62.363 61.300 -0.028 0.000 1.413 43 I CB -1.689 36.298 38.000 -0.023 0.000 1.073 43 I HN 0.217 nan 8.210 nan 0.000 0.424 44 G N 1.391 110.179 108.800 -0.020 0.000 2.421 44 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 44 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 44 G C 1.852 176.738 174.900 -0.022 0.000 1.171 44 G CA 0.483 45.574 45.100 -0.015 0.000 0.775 44 G HN 0.325 nan 8.290 nan 0.000 0.543 45 I N 0.316 120.869 120.570 -0.027 0.000 2.179 45 I HA -0.133 4.037 4.170 0.001 0.000 0.242 45 I C 2.708 178.802 176.117 -0.038 0.000 1.088 45 I CA 1.002 62.282 61.300 -0.034 0.000 1.357 45 I CB -0.067 37.906 38.000 -0.045 0.000 1.051 45 I HN 0.006 nan 8.210 nan 0.000 0.409 46 K N 0.288 120.664 120.400 -0.041 0.000 2.152 46 K HA -0.185 4.135 4.320 0.001 0.000 0.206 46 K C 2.024 178.596 176.600 -0.047 0.000 1.048 46 K CA 1.246 57.508 56.287 -0.042 0.000 0.933 46 K CB -0.556 31.919 32.500 -0.042 0.000 0.721 46 K HN 0.218 nan 8.250 nan 0.000 0.447 47 L N 0.778 121.969 121.223 -0.054 0.000 2.109 47 L HA -0.044 4.297 4.340 0.001 0.000 0.207 47 L C 2.035 178.874 176.870 -0.052 0.000 1.086 47 L CA 1.226 56.022 54.840 -0.075 0.000 0.760 47 L CB -0.267 41.734 42.059 -0.097 0.000 0.910 47 L HN 0.028 nan 8.230 nan 0.000 0.437 48 L N -1.433 119.769 121.223 -0.034 0.000 2.131 48 L HA -0.134 4.206 4.340 0.001 0.000 0.206 48 L C 2.516 179.371 176.870 -0.026 0.000 1.087 48 L CA 0.825 55.651 54.840 -0.023 0.000 0.767 48 L CB -0.413 41.636 42.059 -0.016 0.000 0.917 48 L HN 0.302 nan 8.230 nan 0.000 0.441 49 Q N 0.049 119.831 119.800 -0.030 0.000 2.050 49 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 49 Q C 1.193 177.179 176.000 -0.023 0.000 0.980 49 Q CA 1.159 56.945 55.803 -0.028 0.000 0.840 49 Q CB -0.091 28.630 28.738 -0.029 0.000 0.898 49 Q HN 0.323 nan 8.270 nan 0.000 0.424 53 I N 2.864 123.414 120.570 -0.034 0.000 2.352 53 I HA 0.246 4.417 4.170 0.001 0.000 0.290 53 I C 0.507 176.582 176.117 -0.070 0.000 1.036 53 I CA -0.221 61.049 61.300 -0.050 0.000 1.336 53 I CB 1.353 39.330 38.000 -0.038 0.000 1.407 53 I HN -0.101 nan 8.210 nan 0.000 0.497 54 T N 7.609 122.089 114.554 -0.122 0.000 2.916 54 T HA 0.325 4.675 4.350 0.001 0.000 0.303 54 T C 0.008 174.619 174.700 -0.147 0.000 1.025 54 T CA -0.125 61.865 62.100 -0.184 0.000 1.142 54 T CB 0.316 68.922 68.868 -0.436 0.000 0.947 54 T HN 0.286 nan 8.240 nan 0.000 0.544 55 L N 2.661 123.820 121.223 -0.106 0.000 2.313 55 L HA 0.682 5.022 4.340 0.001 0.000 0.283 55 L C 0.254 177.093 176.870 -0.050 0.000 1.013 55 L CA -0.908 53.890 54.840 -0.069 0.000 0.816 55 L CB 1.296 43.326 42.059 -0.049 0.000 1.236 55 L HN 0.686 nan 8.230 nan 0.000 0.419 56 A N 3.250 126.049 122.820 -0.034 0.000 2.340 56 A HA 0.852 5.173 4.320 0.001 0.000 0.331 56 A C -0.666 176.921 177.584 0.004 0.000 1.140 56 A CA -0.592 51.460 52.037 0.025 0.000 0.801 56 A CB 1.945 20.989 19.000 0.073 0.000 1.234 56 A HN 0.538 nan 8.150 nan 0.000 0.469 57 V N -0.206 119.740 119.914 0.055 0.000 2.604 57 V HA 0.818 4.939 4.120 0.001 0.000 0.305 57 V C -0.838 175.327 176.094 0.120 0.000 1.043 57 V CA -0.584 61.736 62.300 0.033 0.000 0.888 57 V CB 1.179 33.011 31.823 0.015 0.000 0.995 57 V HN 0.657 nan 8.190 nan 0.000 0.429 58 I N 4.457 125.074 120.570 0.078 0.000 2.448 58 I HA 0.554 4.725 4.170 0.001 0.000 0.281 58 I C -0.095 176.066 176.117 0.073 0.000 1.027 58 I CA -0.175 61.203 61.300 0.129 0.000 1.111 58 I CB 1.780 39.882 38.000 0.169 0.000 1.236 58 I HN 0.819 nan 8.210 nan 0.000 0.452 59 S N 3.404 119.127 115.700 0.038 0.000 2.500 59 S HA 0.579 5.050 4.470 0.001 0.000 0.301 59 S C 1.010 175.512 174.600 -0.163 0.000 1.092 59 S CA -0.217 57.968 58.200 -0.024 0.000 1.030 59 S CB 1.797 64.999 63.200 0.004 0.000 1.031 59 S HN 0.776 nan 8.310 nan 0.000 0.483 60 G N 3.693 112.289 108.800 -0.340 0.000 2.404 60 G HA2 -0.003 3.958 3.960 0.001 0.000 0.215 60 G HA3 -0.003 3.958 3.960 0.001 0.000 0.215 60 G C 0.642 175.258 174.900 -0.474 0.000 1.174 60 G CA 0.348 44.873 45.100 -0.958 0.000 0.780 60 G HN 0.685 nan 8.290 nan 0.000 0.537 61 R N 0.327 120.738 120.500 -0.148 0.000 2.531 61 R HA 0.426 4.767 4.340 0.001 0.000 0.273 61 R C -1.405 174.891 176.300 -0.008 0.000 1.070 61 R CA -0.375 55.720 56.100 -0.008 0.000 1.112 61 R CB 0.991 31.326 30.300 0.059 0.000 1.049 61 R HN 0.167 nan 8.270 nan 0.000 0.508 62 D N 0.175 120.584 120.400 0.016 0.000 2.646 62 D HA 0.334 4.975 4.640 0.001 0.000 0.245 62 D C -1.465 174.843 176.300 0.014 0.000 1.099 62 D CA -0.288 53.721 54.000 0.015 0.000 0.849 62 D CB 1.491 42.299 40.800 0.012 0.000 1.448 62 D HN 0.490 nan 8.370 nan 0.000 0.489 63 S N 1.492 117.201 115.700 0.015 0.000 2.556 63 S HA 0.667 5.137 4.470 0.001 0.000 0.271 63 S C 0.777 175.386 174.600 0.014 0.000 1.135 63 S CA -0.285 57.917 58.200 0.004 0.000 0.858 63 S CB 1.336 64.531 63.200 -0.009 0.000 1.114 63 S HN 0.462 nan 8.310 nan 0.000 0.468 64 A N 2.041 124.863 122.820 0.003 0.000 1.883 64 A HA 0.106 4.427 4.320 0.001 0.000 0.217 64 A C -0.141 177.458 177.584 0.025 0.000 1.186 64 A CA 1.872 53.913 52.037 0.007 0.000 0.624 64 A CB -2.042 16.957 19.000 -0.003 0.000 0.822 64 A HN 0.764 nan 8.150 nan 0.000 0.444 65 P HA -0.129 nan 4.420 nan 0.000 0.220 65 P C 1.583 178.985 177.300 0.170 0.000 1.148 65 P CA 0.974 64.127 63.100 0.089 0.000 0.803 65 P CB -0.140 31.607 31.700 0.080 0.000 0.782 66 L N -0.331 120.992 121.223 0.167 0.000 2.005 66 L HA -0.114 4.227 4.340 0.001 0.000 0.207 66 L C 2.327 179.238 176.870 0.069 0.000 1.072 66 L CA 1.762 56.735 54.840 0.221 0.000 0.744 66 L CB -1.468 40.690 42.059 0.165 0.000 0.895 66 L HN -0.236 nan 8.230 nan 0.000 0.433 67 I N -0.142 120.446 120.570 0.030 0.000 2.163 67 I HA -0.310 3.861 4.170 0.001 0.000 0.243 67 I C 2.430 178.525 176.117 -0.037 0.000 1.085 67 I CA 2.005 63.297 61.300 -0.012 0.000 1.347 67 I CB -1.151 36.841 38.000 -0.013 0.000 1.044 67 I HN 0.297 nan 8.210 nan 0.000 0.408 68 T N -0.133 114.406 114.554 -0.025 0.000 2.684 68 T HA -0.273 4.078 4.350 0.001 0.000 0.267 68 T C 2.071 176.718 174.700 -0.088 0.000 1.036 68 T CA 1.875 63.950 62.100 -0.040 0.000 1.148 68 T CB -0.260 68.600 68.868 -0.015 0.000 0.863 68 T HN 0.177 nan 8.240 nan 0.000 0.436 69 R N 1.079 121.493 120.500 -0.144 0.000 2.066 69 R HA 0.099 4.440 4.340 0.001 0.000 0.232 69 R C 2.232 178.362 176.300 -0.282 0.000 1.131 69 R CA 1.381 57.292 56.100 -0.315 0.000 0.955 69 R CB -0.900 28.940 30.300 -0.766 0.000 0.851 69 R HN 0.390 nan 8.270 nan 0.000 0.432 70 L N 0.264 121.355 121.223 -0.220 0.000 2.141 70 L HA -0.086 4.254 4.340 0.001 0.000 0.209 70 L C 2.377 179.182 176.870 -0.108 0.000 1.094 70 L CA 1.429 56.176 54.840 -0.155 0.000 0.763 70 L CB -0.360 41.639 42.059 -0.100 0.000 0.908 70 L HN 0.188 nan 8.230 nan 0.000 0.437 71 K N -0.029 120.316 120.400 -0.091 0.000 2.057 71 K HA -0.209 4.112 4.320 0.001 0.000 0.206 71 K C 2.049 178.608 176.600 -0.070 0.000 1.050 71 K CA 1.283 57.529 56.287 -0.069 0.000 0.935 71 K CB -0.076 32.391 32.500 -0.056 0.000 0.715 71 K HN 0.292 nan 8.250 nan 0.000 0.439 72 E N 1.239 121.388 120.200 -0.084 0.000 2.153 72 E HA -0.176 4.174 4.350 0.001 0.000 0.194 72 E C 1.767 178.318 176.600 -0.082 0.000 0.988 72 E CA 0.802 57.155 56.400 -0.079 0.000 0.811 72 E CB 0.037 29.684 29.700 -0.089 0.000 0.746 72 E HN 0.237 nan 8.360 nan 0.000 0.466 73 L N -0.323 120.838 121.223 -0.104 0.000 2.465 73 L HA 0.071 4.412 4.340 0.001 0.000 0.224 73 L C 1.516 178.345 176.870 -0.069 0.000 1.145 73 L CA 0.571 55.353 54.840 -0.095 0.000 0.834 73 L CB -0.063 41.921 42.059 -0.124 0.000 0.944 73 L HN 0.427 nan 8.230 nan 0.000 0.451 74 G N 0.104 108.868 108.800 -0.061 0.000 2.147 74 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 74 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 74 G C 0.237 175.114 174.900 -0.038 0.000 1.005 74 G CA 0.064 45.138 45.100 -0.044 0.000 0.713 74 G HN 0.102 nan 8.290 nan 0.000 0.515 75 V N 0.522 120.407 119.914 -0.047 0.000 2.485 75 V HA 0.162 4.283 4.120 0.001 0.000 0.287 75 V C 1.704 177.785 176.094 -0.021 0.000 1.022 75 V CA 1.070 63.347 62.300 -0.038 0.000 1.067 75 V CB 0.950 32.744 31.823 -0.048 0.000 0.967 75 V HN 0.549 nan 8.190 nan 0.000 0.479 76 E N 3.012 123.211 120.200 -0.002 0.000 2.015 76 E HA -0.090 4.261 4.350 0.001 0.000 0.191 76 E C 0.461 177.088 176.600 0.045 0.000 0.991 76 E CA 1.116 57.537 56.400 0.036 0.000 0.802 76 E CB 0.082 29.828 29.700 0.077 0.000 0.759 76 E HN 0.666 nan 8.360 nan 0.000 0.447 77 E N 0.678 120.917 120.200 0.064 0.000 2.063 77 E HA 0.277 4.627 4.350 0.001 0.000 0.265 77 E C -0.569 176.060 176.600 0.049 0.000 0.919 77 E CA -0.069 56.385 56.400 0.089 0.000 0.756 77 E CB 0.931 30.782 29.700 0.251 0.000 1.120 77 E HN 0.204 nan 8.360 nan 0.000 0.414 78 I N 3.665 124.178 120.570 -0.095 0.000 2.371 78 I HA 0.224 4.395 4.170 0.001 0.000 0.282 78 I C -0.705 175.287 176.117 -0.207 0.000 1.031 78 I CA -0.726 60.525 61.300 -0.080 0.000 1.180 78 I CB 0.371 38.325 38.000 -0.077 0.000 1.336 78 I HN 0.274 nan 8.210 nan 0.000 0.467 79 Y N 4.113 124.423 120.300 0.017 0.000 2.331 79 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 79 Y C 0.527 176.425 175.900 -0.004 0.000 0.992 79 Y CA -0.408 57.702 58.100 0.016 0.000 1.121 79 Y CB 2.056 40.538 38.460 0.036 0.000 1.184 79 Y HN 0.393 nan 8.280 nan 0.000 0.469 80 T N 1.121 115.736 114.554 0.102 0.000 2.982 80 T HA 0.505 4.855 4.350 0.001 0.000 0.321 80 T C 0.370 175.078 174.700 0.014 0.000 1.229 80 T CA 0.045 62.165 62.100 0.033 0.000 1.044 80 T CB 1.007 69.883 68.868 0.013 0.000 1.184 80 T HN 1.015 nan 8.240 nan 0.000 0.477 81 G N 2.132 110.910 108.800 -0.037 0.000 2.175 81 G HA2 -0.133 3.828 3.960 0.001 0.000 0.244 81 G HA3 -0.133 3.828 3.960 0.001 0.000 0.244 81 G C 0.156 175.031 174.900 -0.042 0.000 0.982 81 G CA 0.432 45.516 45.100 -0.027 0.000 0.641 81 G HN 1.245 nan 8.290 nan 0.000 0.527 82 S N -1.106 114.539 115.700 -0.092 0.000 2.500 82 S HA 0.722 5.193 4.470 0.001 0.000 0.301 82 S C 0.262 174.754 174.600 -0.181 0.000 1.092 82 S CA -0.527 57.646 58.200 -0.045 0.000 1.030 82 S CB 1.086 64.318 63.200 0.052 0.000 1.031 82 S HN 0.319 nan 8.310 nan 0.000 0.483 83 Y N 1.946 122.284 120.300 0.064 0.000 2.507 83 Y HA 0.420 4.971 4.550 0.001 0.000 0.254 83 Y C 0.476 176.400 175.900 0.039 0.000 1.171 83 Y CA -0.246 57.887 58.100 0.054 0.000 1.238 83 Y CB 0.493 38.979 38.460 0.043 0.000 1.148 83 Y HN 0.390 nan 8.280 nan 0.000 0.525 84 K N 1.036 121.520 120.400 0.140 0.000 2.229 84 K HA 0.173 4.494 4.320 0.001 0.000 0.247 84 K C 0.674 177.304 176.600 0.050 0.000 1.117 84 K CA 0.009 56.348 56.287 0.087 0.000 1.036 84 K CB 0.202 32.745 32.500 0.071 0.000 1.654 84 K HN 0.135 nan 8.250 nan 0.000 0.405 85 K N 0.906 121.336 120.400 0.049 0.000 2.167 85 K HA 0.028 4.348 4.320 0.001 0.000 0.203 85 K C 1.410 178.034 176.600 0.039 0.000 1.052 85 K CA 0.714 57.026 56.287 0.041 0.000 0.956 85 K CB 0.098 32.625 32.500 0.044 0.000 0.735 85 K HN 0.356 nan 8.250 nan 0.000 0.451 86 L N 1.280 122.511 121.223 0.014 0.000 2.083 86 L HA -0.214 4.126 4.340 0.001 0.000 0.209 86 L C 2.557 179.485 176.870 0.098 0.000 1.083 86 L CA 1.346 56.214 54.840 0.048 0.000 0.752 86 L CB -0.210 41.853 42.059 0.008 0.000 0.899 86 L HN 0.295 nan 8.230 nan 0.000 0.433 87 E N 0.463 120.690 120.200 0.044 0.000 2.051 87 E HA -0.235 4.115 4.350 0.001 0.000 0.192 87 E C 2.148 178.734 176.600 -0.023 0.000 0.991 87 E CA 1.638 58.050 56.400 0.021 0.000 0.799 87 E CB 0.014 29.724 29.700 0.017 0.000 0.748 87 E HN 0.634 nan 8.360 nan 0.000 0.449 88 I N -1.387 119.132 120.570 -0.086 0.000 2.852 88 I HA -0.073 4.097 4.170 0.001 0.000 0.264 88 I C 2.298 178.280 176.117 -0.226 0.000 1.179 88 I CA 0.447 61.566 61.300 -0.302 0.000 1.480 88 I CB -0.628 36.983 38.000 -0.648 0.000 1.111 88 I HN 0.085 nan 8.210 nan 0.000 0.441 89 Y N 3.045 123.261 120.300 -0.141 0.000 2.165 89 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 89 Y C 2.535 178.423 175.900 -0.021 0.000 1.155 89 Y CA 1.879 59.954 58.100 -0.042 0.000 1.164 89 Y CB -0.171 38.285 38.460 -0.008 0.000 0.978 89 Y HN 0.122 nan 8.280 nan 0.000 0.513 90 E N 0.534 120.686 120.200 -0.079 0.000 2.204 90 E HA -0.155 4.196 4.350 0.001 0.000 0.194 90 E C 2.028 178.554 176.600 -0.123 0.000 0.989 90 E CA 1.046 57.368 56.400 -0.129 0.000 0.824 90 E CB -0.160 29.541 29.700 0.001 0.000 0.756 90 E HN 0.583 nan 8.360 nan 0.000 0.477 91 K N 0.334 120.675 120.400 -0.098 0.000 2.025 91 K HA -0.033 4.288 4.320 0.001 0.000 0.207 91 K C 2.291 178.884 176.600 -0.011 0.000 1.049 91 K CA 0.885 57.146 56.287 -0.044 0.000 0.933 91 K CB -0.104 32.379 32.500 -0.027 0.000 0.714 91 K HN 0.082 nan 8.250 nan 0.000 0.438 92 I N 1.150 121.699 120.570 -0.034 0.000 2.252 92 I HA -0.255 3.915 4.170 0.001 0.000 0.245 92 I C 2.522 178.685 176.117 0.076 0.000 1.102 92 I CA 1.099 62.459 61.300 0.100 0.000 1.385 92 I CB -0.142 37.907 38.000 0.081 0.000 1.064 92 I HN 0.120 nan 8.210 nan 0.000 0.414 93 K N 1.023 121.332 120.400 -0.152 0.000 2.057 93 K HA -0.264 4.057 4.320 0.001 0.000 0.207 93 K C 2.097 178.668 176.600 -0.048 0.000 1.049 93 K CA 1.798 57.984 56.287 -0.169 0.000 0.931 93 K CB 0.023 32.276 32.500 -0.412 0.000 0.714 93 K HN 0.122 nan 8.250 nan 0.000 0.440 94 E N 1.124 121.290 120.200 -0.057 0.000 2.031 94 E HA -0.216 4.135 4.350 0.001 0.000 0.193 94 E C 1.893 178.475 176.600 -0.030 0.000 0.994 94 E CA 1.717 58.097 56.400 -0.032 0.000 0.800 94 E CB -0.043 29.637 29.700 -0.033 0.000 0.752 94 E HN 0.236 nan 8.360 nan 0.000 0.447 95 K N -1.105 119.272 120.400 -0.039 0.000 2.113 95 K HA -0.205 4.116 4.320 0.001 0.000 0.208 95 K C 1.308 177.743 176.600 -0.274 0.000 1.047 95 K CA 1.663 57.858 56.287 -0.154 0.000 0.928 95 K CB -0.219 32.177 32.500 -0.173 0.000 0.716 95 K HN 0.265 nan 8.250 nan 0.000 0.446 96 Y N -0.181 120.110 120.300 -0.014 0.000 2.457 96 Y HA 0.180 4.730 4.550 0.001 0.000 0.263 96 Y C 0.630 176.522 175.900 -0.013 0.000 1.164 96 Y CA 0.301 58.395 58.100 -0.010 0.000 1.274 96 Y CB 0.718 39.175 38.460 -0.005 0.000 1.097 96 Y HN -0.023 nan 8.280 nan 0.000 0.523 97 S N 0.947 116.690 115.700 0.071 0.000 3.797 97 S HA -0.159 4.311 4.470 0.001 0.000 0.374 97 S C -0.483 174.148 174.600 0.051 0.000 0.970 97 S CA 0.140 58.363 58.200 0.039 0.000 1.177 97 S CB -1.551 61.663 63.200 0.022 0.000 0.891 97 S HN 0.349 nan 8.310 nan 0.000 0.491 98 L N 0.634 121.887 121.223 0.051 0.000 2.301 98 L HA 0.629 4.970 4.340 0.001 0.000 0.264 98 L C 0.481 177.367 176.870 0.027 0.000 1.016 98 L CA -1.204 53.662 54.840 0.043 0.000 0.821 98 L CB 1.388 43.478 42.059 0.053 0.000 1.346 98 L HN 0.070 nan 8.230 nan 0.000 0.429 99 K N 0.069 120.491 120.400 0.038 0.000 2.106 99 K HA 0.205 4.526 4.320 0.001 0.000 0.246 99 K C -0.063 176.585 176.600 0.080 0.000 0.987 99 K CA -0.881 55.435 56.287 0.049 0.000 0.904 99 K CB 1.109 33.637 32.500 0.046 0.000 1.071 99 K HN 0.451 nan 8.250 nan 0.000 0.453 100 D N 1.770 122.237 120.400 0.113 0.000 2.149 100 D HA -0.206 4.434 4.640 0.001 0.000 0.198 100 D C 1.572 177.962 176.300 0.150 0.000 0.990 100 D CA 1.596 55.705 54.000 0.183 0.000 0.839 100 D CB 0.078 40.980 40.800 0.169 0.000 0.948 100 D HN 0.692 nan 8.370 nan 0.000 0.460 101 E N 0.876 121.138 120.200 0.104 0.000 2.338 101 E HA -0.152 4.198 4.350 0.001 0.000 0.197 101 E C 1.207 177.857 176.600 0.084 0.000 1.007 101 E CA 0.862 57.316 56.400 0.089 0.000 0.849 101 E CB -0.214 29.523 29.700 0.062 0.000 0.774 101 E HN 0.304 nan 8.360 nan 0.000 0.506 102 E N 0.447 120.696 120.200 0.081 0.000 2.472 102 E HA 0.188 4.538 4.350 0.001 0.000 0.196 102 E C 0.115 176.764 176.600 0.081 0.000 1.033 102 E CA -0.092 56.343 56.400 0.059 0.000 0.886 102 E CB 0.406 30.130 29.700 0.039 0.000 0.944 102 E HN 0.315 nan 8.360 nan 0.000 0.492 103 I N 0.716 121.368 120.570 0.137 0.000 2.437 103 I HA 0.335 4.506 4.170 0.001 0.000 0.298 103 I C 0.544 176.810 176.117 0.248 0.000 0.984 103 I CA -0.784 60.628 61.300 0.187 0.000 1.214 103 I CB 1.747 39.908 38.000 0.268 0.000 1.365 103 I HN -0.126 nan 8.210 nan 0.000 0.469 104 G N 4.270 113.228 108.800 0.264 0.000 2.432 104 G HA2 0.689 4.650 3.960 0.001 0.000 0.331 104 G HA3 0.689 4.650 3.960 0.001 0.000 0.331 104 G C -1.766 173.300 174.900 0.276 0.000 1.170 104 G CA -0.307 44.992 45.100 0.331 0.000 0.943 104 G HN 0.377 nan 8.290 nan 0.000 0.483 105 F N 1.647 121.628 119.950 0.052 0.000 2.585 105 F HA 0.516 5.043 4.527 0.001 0.000 0.319 105 F C -0.576 175.198 175.800 -0.042 0.000 1.165 105 F CA -1.212 56.795 58.000 0.011 0.000 0.949 105 F CB 1.848 40.837 39.000 -0.019 0.000 1.218 105 F HN 0.418 nan 8.300 nan 0.000 0.453 106 I N 6.385 126.850 120.570 -0.175 0.000 2.307 106 I HA 0.718 4.888 4.170 0.001 0.000 0.289 106 I C -0.082 176.024 176.117 -0.018 0.000 1.021 106 I CA 0.131 61.398 61.300 -0.055 0.000 1.224 106 I CB 0.211 38.175 38.000 -0.059 0.000 1.376 106 I HN 0.636 nan 8.210 nan 0.000 0.470 107 G N 4.018 112.959 108.800 0.235 0.000 2.537 107 G HA2 0.331 4.291 3.960 0.001 0.000 0.323 107 G HA3 0.331 4.291 3.960 0.001 0.000 0.323 107 G C -0.567 174.422 174.900 0.148 0.000 1.207 107 G CA -0.278 45.010 45.100 0.314 0.000 0.976 107 G HN 0.636 nan 8.290 nan 0.000 0.487 108 D N -2.062 118.420 120.400 0.136 0.000 2.212 108 D HA 0.045 4.686 4.640 0.001 0.000 0.311 108 D C -0.099 176.246 176.300 0.075 0.000 1.091 108 D CA -0.050 54.001 54.000 0.084 0.000 0.910 108 D CB 0.601 41.446 40.800 0.075 0.000 1.707 108 D HN 0.258 nan 8.370 nan 0.000 0.522 109 D N 0.165 120.623 120.400 0.098 0.000 2.294 109 D HA 0.085 4.725 4.640 0.001 0.000 0.250 109 D C 1.455 177.786 176.300 0.052 0.000 1.058 109 D CA -0.292 53.757 54.000 0.083 0.000 0.950 109 D CB 2.385 43.258 40.800 0.122 0.000 1.158 109 D HN -0.139 nan 8.370 nan 0.000 0.453 110 V N 2.698 122.631 119.914 0.032 0.000 2.490 110 V HA -0.202 3.918 4.120 0.001 0.000 0.250 110 V C 2.318 178.410 176.094 -0.003 0.000 1.061 110 V CA 1.006 63.309 62.300 0.005 0.000 1.064 110 V CB -0.161 31.662 31.823 -0.001 0.000 0.670 110 V HN 0.499 nan 8.190 nan 0.000 0.461 111 V N 0.268 120.199 119.914 0.028 0.000 2.688 111 V HA -0.237 3.884 4.120 0.001 0.000 0.256 111 V C 2.065 178.143 176.094 -0.027 0.000 1.084 111 V CA 1.930 64.250 62.300 0.033 0.000 1.103 111 V CB -0.698 31.201 31.823 0.126 0.000 0.688 111 V HN 0.623 nan 8.190 nan 0.000 0.480 112 D N -0.139 120.236 120.400 -0.043 0.000 2.234 112 D HA 0.001 4.642 4.640 0.001 0.000 0.205 112 D C 2.107 178.226 176.300 -0.303 0.000 0.962 112 D CA 0.701 54.578 54.000 -0.204 0.000 0.855 112 D CB 0.020 40.797 40.800 -0.038 0.000 0.951 112 D HN 0.394 nan 8.370 nan 0.000 0.500 113 I N 1.627 122.098 120.570 -0.165 0.000 2.143 113 I HA -0.300 3.871 4.170 0.001 0.000 0.245 113 I C 2.255 178.258 176.117 -0.191 0.000 1.068 113 I CA 1.329 62.540 61.300 -0.148 0.000 1.326 113 I CB -0.130 37.819 38.000 -0.086 0.000 1.028 113 I HN -0.069 nan 8.210 nan 0.000 0.412 114 E N 0.264 120.350 120.200 -0.190 0.000 2.152 114 E HA -0.010 4.341 4.350 0.001 0.000 0.192 114 E C 1.112 177.542 176.600 -0.285 0.000 0.983 114 E CA 0.495 56.785 56.400 -0.185 0.000 0.818 114 E CB -0.360 29.262 29.700 -0.130 0.000 0.758 114 E HN 0.264 nan 8.360 nan 0.000 0.467 118 K N 1.359 121.672 120.400 -0.144 0.000 2.044 118 K HA 0.052 4.372 4.320 0.001 0.000 0.204 118 K C 1.034 177.622 176.600 -0.019 0.000 1.049 118 K CA 1.190 57.426 56.287 -0.085 0.000 0.945 118 K CB -0.052 32.366 32.500 -0.136 0.000 0.724 118 K HN 0.055 nan 8.250 nan 0.000 0.440 119 V N -0.267 119.614 119.914 -0.056 0.000 2.999 119 V HA 0.104 4.224 4.120 0.001 0.000 0.307 119 V C 1.362 177.520 176.094 0.106 0.000 1.084 119 V CA 0.291 62.635 62.300 0.074 0.000 1.155 119 V CB 0.919 32.806 31.823 0.106 0.000 0.975 119 V HN 0.343 nan 8.190 nan 0.000 0.490 120 G N 2.103 110.998 108.800 0.159 0.000 2.421 120 G HA2 -0.070 3.890 3.960 0.001 0.000 0.217 120 G HA3 -0.070 3.890 3.960 0.001 0.000 0.217 120 G C 0.411 175.462 174.900 0.253 0.000 1.143 120 G CA 0.570 45.770 45.100 0.166 0.000 0.784 120 G HN 0.815 nan 8.290 nan 0.000 0.541 121 F N 2.723 122.719 119.950 0.077 0.000 2.531 121 F HA 0.461 4.988 4.527 0.001 0.000 0.333 121 F C -2.502 173.363 175.800 0.108 0.000 1.292 121 F CA -3.839 54.209 58.000 0.079 0.000 1.184 121 F CB 1.755 40.791 39.000 0.061 0.000 1.426 121 F HN -0.129 nan 8.300 nan 0.000 0.559 122 P HA 0.272 nan 4.420 nan 0.000 0.282 122 P C -0.957 176.216 177.300 -0.212 0.000 1.262 122 P CA -0.014 63.036 63.100 -0.082 0.000 0.773 122 P CB 2.066 33.748 31.700 -0.030 0.000 0.879 123 V N 3.087 122.903 119.914 -0.163 0.000 2.604 123 V HA 0.697 4.817 4.120 0.001 0.000 0.305 123 V C 0.179 176.266 176.094 -0.012 0.000 1.043 123 V CA -0.825 61.387 62.300 -0.145 0.000 0.888 123 V CB 1.823 33.514 31.823 -0.221 0.000 0.995 123 V HN 0.703 nan 8.190 nan 0.000 0.429 124 A N 3.707 126.521 122.820 -0.010 0.000 2.337 124 A HA 0.824 5.145 4.320 0.001 0.000 0.329 124 A C -0.456 177.128 177.584 0.000 0.000 1.146 124 A CA -0.557 51.482 52.037 0.004 0.000 0.800 124 A CB 1.738 20.729 19.000 -0.014 0.000 1.220 124 A HN 0.804 nan 8.150 nan 0.000 0.472 125 V N 2.241 122.164 119.914 0.015 0.000 2.953 125 V HA 0.208 4.328 4.120 0.001 0.000 0.304 125 V C 1.750 177.838 176.094 -0.009 0.000 1.073 125 V CA -0.026 62.282 62.300 0.013 0.000 1.064 125 V CB 1.163 33.003 31.823 0.028 0.000 1.047 125 V HN 1.082 nan 8.190 nan 0.000 0.478 126 R N 3.664 124.154 120.500 -0.016 0.000 2.096 126 R HA -0.152 4.188 4.340 0.001 0.000 0.240 126 R C 1.852 178.143 176.300 -0.015 0.000 1.139 126 R CA 2.613 58.697 56.100 -0.027 0.000 0.952 126 R CB -0.652 29.634 30.300 -0.023 0.000 0.854 126 R HN 0.941 nan 8.270 nan 0.000 0.436 127 N N 0.114 118.813 118.700 -0.002 0.000 2.512 127 N HA -0.026 4.715 4.740 0.001 0.000 0.183 127 N C 0.097 175.610 175.510 0.005 0.000 1.073 127 N CA 0.708 53.759 53.050 0.002 0.000 0.911 127 N CB -0.339 38.153 38.487 0.009 0.000 0.964 127 N HN 0.223 nan 8.380 nan 0.000 0.447 128 A N 1.797 124.620 122.820 0.006 0.000 2.520 128 A HA 0.312 4.633 4.320 0.001 0.000 0.235 128 A C 0.961 178.547 177.584 0.002 0.000 1.065 128 A CA -0.480 51.564 52.037 0.011 0.000 0.764 128 A CB 0.202 19.211 19.000 0.016 0.000 1.002 128 A HN 0.202 nan 8.150 nan 0.000 0.502 129 V N 0.560 120.477 119.914 0.005 0.000 2.963 129 V HA 0.154 4.275 4.120 0.001 0.000 0.306 129 V C 1.291 177.381 176.094 -0.007 0.000 1.077 129 V CA 0.633 62.932 62.300 -0.001 0.000 1.124 129 V CB 0.258 32.081 31.823 0.000 0.000 0.987 129 V HN 1.041 nan 8.190 nan 0.000 0.487 130 E N 1.761 121.954 120.200 -0.011 0.000 2.130 130 E HA -0.224 4.126 4.350 0.001 0.000 0.196 130 E C 1.690 178.281 176.600 -0.016 0.000 0.998 130 E CA 2.023 58.415 56.400 -0.015 0.000 0.806 130 E CB -0.227 29.465 29.700 -0.014 0.000 0.738 130 E HN 0.912 nan 8.360 nan 0.000 0.459 131 E N -0.735 119.456 120.200 -0.015 0.000 2.171 131 E HA -0.152 4.199 4.350 0.001 0.000 0.197 131 E C 1.893 178.480 176.600 -0.022 0.000 0.997 131 E CA 1.315 57.704 56.400 -0.018 0.000 0.810 131 E CB -0.068 29.621 29.700 -0.017 0.000 0.738 131 E HN 0.215 nan 8.360 nan 0.000 0.467 132 V N -0.301 119.603 119.914 -0.016 0.000 2.685 132 V HA -0.014 4.106 4.120 0.001 0.000 0.244 132 V C 2.017 178.101 176.094 -0.017 0.000 1.054 132 V CA 0.932 63.223 62.300 -0.015 0.000 1.076 132 V CB -0.184 31.641 31.823 0.004 0.000 0.725 132 V HN 0.114 nan 8.190 nan 0.000 0.467 133 R N 0.363 120.852 120.500 -0.019 0.000 2.092 133 R HA -0.141 4.200 4.340 0.001 0.000 0.231 133 R C 2.372 178.655 176.300 -0.029 0.000 1.119 133 R CA 1.329 57.412 56.100 -0.028 0.000 0.970 133 R CB -0.262 30.019 30.300 -0.032 0.000 0.864 133 R HN 0.404 nan 8.270 nan 0.000 0.440 134 K N 0.764 121.149 120.400 -0.024 0.000 2.063 134 K HA -0.132 4.188 4.320 0.001 0.000 0.208 134 K C 1.800 178.387 176.600 -0.022 0.000 1.048 134 K CA 1.417 57.691 56.287 -0.022 0.000 0.928 134 K CB 0.106 32.594 32.500 -0.020 0.000 0.713 134 K HN 0.021 nan 8.250 nan 0.000 0.442 135 V N 1.212 121.109 119.914 -0.027 0.000 2.719 135 V HA -0.020 4.100 4.120 0.001 0.000 0.252 135 V C 1.196 177.273 176.094 -0.028 0.000 1.065 135 V CA 0.846 63.127 62.300 -0.032 0.000 1.086 135 V CB -0.406 31.387 31.823 -0.050 0.000 0.700 135 V HN 0.368 nan 8.190 nan 0.000 0.467 136 A N -0.245 122.559 122.820 -0.027 0.000 2.406 136 A HA 0.338 4.658 4.320 0.001 0.000 0.243 136 A C 1.085 178.661 177.584 -0.012 0.000 1.082 136 A CA 0.170 52.189 52.037 -0.029 0.000 0.786 136 A CB 0.775 19.754 19.000 -0.035 0.000 1.029 136 A HN 0.054 nan 8.150 nan 0.000 0.495 137 V N -0.107 119.803 119.914 -0.007 0.000 3.523 137 V HA 0.133 4.253 4.120 0.001 0.000 0.255 137 V C -0.284 175.884 176.094 0.122 0.000 1.226 137 V CA 0.973 63.306 62.300 0.054 0.000 1.092 137 V CB -0.503 31.375 31.823 0.092 0.000 0.817 137 V HN 0.721 nan 8.190 nan 0.000 0.458 138 Y N -0.046 120.196 120.300 -0.096 0.000 2.421 138 Y HA 0.652 5.202 4.550 0.001 0.000 0.339 138 Y C -0.825 175.036 175.900 -0.066 0.000 0.996 138 Y CA -1.359 56.706 58.100 -0.060 0.000 1.046 138 Y CB 1.541 39.962 38.460 -0.065 0.000 1.226 138 Y HN 0.015 nan 8.280 nan 0.000 0.445 139 I N 5.418 125.675 120.570 -0.521 0.000 2.378 139 I HA 0.331 4.501 4.170 0.001 0.000 0.291 139 I C 0.120 175.864 176.117 -0.622 0.000 0.992 139 I CA -0.874 60.195 61.300 -0.384 0.000 1.154 139 I CB 1.987 39.848 38.000 -0.232 0.000 1.315 139 I HN 0.699 nan 8.210 nan 0.000 0.448 140 T N 1.114 115.508 114.554 -0.267 0.000 2.898 140 T HA 0.096 4.446 4.350 0.001 0.000 0.301 140 T C 0.656 175.297 174.700 -0.097 0.000 1.049 140 T CA -0.307 61.734 62.100 -0.100 0.000 1.095 140 T CB 1.637 70.558 68.868 0.088 0.000 0.976 140 T HN 0.665 nan 8.240 nan 0.000 0.539 141 Q N 0.866 120.646 119.800 -0.033 0.000 2.123 141 Q HA 0.048 4.388 4.340 0.001 0.000 0.199 141 Q C 0.718 176.718 176.000 0.000 0.000 0.966 141 Q CA 1.118 56.910 55.803 -0.019 0.000 0.845 141 Q CB 0.215 28.959 28.738 0.010 0.000 0.907 141 Q HN 0.603 nan 8.270 nan 0.000 0.439 142 R N 1.211 121.725 120.500 0.024 0.000 2.404 142 R HA 0.260 4.601 4.340 0.001 0.000 0.291 142 R C -0.364 175.951 176.300 0.024 0.000 1.025 142 R CA -0.604 55.513 56.100 0.027 0.000 0.991 142 R CB 0.677 31.002 30.300 0.040 0.000 1.053 142 R HN 0.243 nan 8.270 nan 0.000 0.479 143 N N 0.494 119.206 118.700 0.020 0.000 2.327 143 N HA 0.014 4.755 4.740 0.001 0.000 0.257 143 N C 1.456 176.984 175.510 0.029 0.000 1.281 143 N CA 0.188 53.251 53.050 0.020 0.000 0.942 143 N CB 0.411 38.908 38.487 0.016 0.000 1.199 143 N HN 0.724 nan 8.380 nan 0.000 0.532 144 G N -0.058 108.760 108.800 0.030 0.000 2.513 144 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 144 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 144 G C 1.018 175.943 174.900 0.041 0.000 1.160 144 G CA 1.281 46.402 45.100 0.036 0.000 0.767 144 G HN 0.594 nan 8.290 nan 0.000 0.571 145 G N -0.497 108.323 108.800 0.034 0.000 3.314 145 G HA2 0.362 4.323 3.960 0.001 0.000 0.238 145 G HA3 0.362 4.323 3.960 0.001 0.000 0.238 145 G C 0.883 175.807 174.900 0.040 0.000 1.184 145 G CA 0.009 45.130 45.100 0.035 0.000 0.806 145 G HN 0.524 nan 8.290 nan 0.000 0.536 146 E N -0.245 119.979 120.200 0.040 0.000 2.548 146 E HA 0.293 4.644 4.350 0.001 0.000 0.206 146 E C 1.267 177.891 176.600 0.040 0.000 1.005 146 E CA 0.024 56.446 56.400 0.036 0.000 0.951 146 E CB 0.743 30.461 29.700 0.030 0.000 1.035 146 E HN 0.293 nan 8.360 nan 0.000 0.470 147 G N 1.524 110.353 108.800 0.047 0.000 2.165 147 G HA2 -0.313 3.648 3.960 0.001 0.000 0.226 147 G HA3 -0.313 3.648 3.960 0.001 0.000 0.226 147 G C 0.911 175.843 174.900 0.053 0.000 1.035 147 G CA 0.143 45.272 45.100 0.047 0.000 0.744 147 G HN 0.370 nan 8.290 nan 0.000 0.501 148 A N -0.746 122.108 122.820 0.057 0.000 1.972 148 A HA 0.211 4.532 4.320 0.001 0.000 0.219 148 A C 2.322 179.950 177.584 0.073 0.000 1.169 148 A CA 2.173 54.251 52.037 0.068 0.000 0.635 148 A CB -0.110 18.926 19.000 0.060 0.000 0.810 148 A HN 1.398 nan 8.150 nan 0.000 0.446 149 L N -0.810 120.447 121.223 0.057 0.000 2.131 149 L HA 0.044 4.384 4.340 0.001 0.000 0.206 149 L C 2.338 179.235 176.870 0.045 0.000 1.087 149 L CA 1.939 56.808 54.840 0.048 0.000 0.767 149 L CB -0.428 41.650 42.059 0.032 0.000 0.917 149 L HN 0.350 nan 8.230 nan 0.000 0.441 150 R N 0.443 120.966 120.500 0.039 0.000 2.096 150 R HA -0.267 4.073 4.340 0.001 0.000 0.240 150 R C 2.266 178.592 176.300 0.044 0.000 1.139 150 R CA 2.255 58.374 56.100 0.032 0.000 0.952 150 R CB -0.662 29.654 30.300 0.027 0.000 0.854 150 R HN 0.633 nan 8.270 nan 0.000 0.436 151 E N -0.702 119.537 120.200 0.064 0.000 2.058 151 E HA -0.182 4.169 4.350 0.001 0.000 0.194 151 E C 1.778 178.424 176.600 0.077 0.000 0.997 151 E CA 1.898 58.350 56.400 0.088 0.000 0.801 151 E CB -0.022 29.758 29.700 0.133 0.000 0.746 151 E HN 0.255 nan 8.360 nan 0.000 0.450 152 V N 1.154 121.118 119.914 0.083 0.000 2.343 152 V HA -0.257 3.863 4.120 0.001 0.000 0.247 152 V C 2.461 178.592 176.094 0.062 0.000 1.051 152 V CA 1.764 64.101 62.300 0.062 0.000 1.036 152 V CB -0.781 31.106 31.823 0.106 0.000 0.654 152 V HN 0.465 nan 8.190 nan 0.000 0.451 153 A N -0.317 122.537 122.820 0.055 0.000 1.902 153 A HA -0.200 4.121 4.320 0.001 0.000 0.217 153 A C 2.200 179.821 177.584 0.061 0.000 1.181 153 A CA 1.678 53.741 52.037 0.043 0.000 0.623 153 A CB -0.402 18.608 19.000 0.017 0.000 0.818 153 A HN 0.527 nan 8.150 nan 0.000 0.443 154 E N -0.408 119.829 120.200 0.061 0.000 2.072 154 E HA -0.166 4.185 4.350 0.001 0.000 0.191 154 E C 2.002 178.685 176.600 0.138 0.000 0.985 154 E CA 1.163 57.625 56.400 0.103 0.000 0.801 154 E CB -0.628 29.113 29.700 0.068 0.000 0.750 154 E HN 0.545 nan 8.360 nan 0.000 0.452 155 L N 1.102 122.362 121.223 0.061 0.000 2.012 155 L HA -0.170 4.171 4.340 0.001 0.000 0.210 155 L C 2.261 179.171 176.870 0.068 0.000 1.073 155 L CA 1.520 56.377 54.840 0.028 0.000 0.748 155 L CB -0.472 41.479 42.059 -0.181 0.000 0.891 155 L HN 0.028 nan 8.230 nan 0.000 0.431 156 I N -1.152 119.433 120.570 0.024 0.000 2.179 156 I HA -0.336 3.835 4.170 0.001 0.000 0.242 156 I C 2.535 178.660 176.117 0.012 0.000 1.088 156 I CA 1.588 62.859 61.300 -0.048 0.000 1.357 156 I CB -0.438 37.522 38.000 -0.066 0.000 1.051 156 I HN 0.458 nan 8.210 nan 0.000 0.409 157 H N 0.447 119.512 119.070 -0.008 0.000 2.387 157 H HA -0.278 4.279 4.556 0.001 0.000 0.299 157 H C 1.932 177.282 175.328 0.037 0.000 1.099 157 H CA 1.958 58.011 56.048 0.007 0.000 1.315 157 H CB -0.271 29.508 29.762 0.028 0.000 1.380 157 H HN 0.351 nan 8.280 nan 0.000 0.513 158 F N 0.349 120.236 119.950 -0.105 0.000 2.113 158 F HA -0.069 4.459 4.527 0.001 0.000 0.297 158 F C 1.852 177.571 175.800 -0.135 0.000 1.103 158 F CA 1.295 59.211 58.000 -0.140 0.000 1.248 158 F CB -0.353 38.618 39.000 -0.048 0.000 0.999 158 F HN 0.164 nan 8.300 nan 0.000 0.475 159 L N -0.196 120.904 121.223 -0.205 0.000 2.313 159 L HA -0.085 4.255 4.340 0.001 0.000 0.214 159 L C 2.240 178.947 176.870 -0.272 0.000 1.119 159 L CA 0.749 55.417 54.840 -0.285 0.000 0.809 159 L CB -0.553 41.439 42.059 -0.112 0.000 0.933 159 L HN 0.060 nan 8.230 nan 0.000 0.449 160 K N 0.932 121.192 120.400 -0.234 0.000 1.991 160 K HA -0.038 4.282 4.320 0.001 0.000 0.207 160 K C 0.396 176.875 176.600 -0.203 0.000 1.045 160 K CA 1.168 57.341 56.287 -0.189 0.000 0.937 160 K CB 0.170 32.589 32.500 -0.136 0.000 0.720 160 K HN 0.530 nan 8.250 nan 0.000 0.438 161 N N 0.000 118.547 118.700 -0.255 0.000 1.763 161 N HA 0.000 4.741 4.740 0.001 0.000 0.220 161 N CA 0.000 52.910 53.050 -0.233 0.000 0.885 161 N CB 0.000 38.394 38.487 -0.155 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667