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 1dw9_1_D DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.011 0.000 1.214 3 Q N 4.462 124.268 119.800 0.009 0.000 2.375 3 Q HA 0.696 5.036 4.340 -0.000 0.000 0.271 3 Q C -1.204 174.800 176.000 0.007 0.000 1.074 3 Q CA -0.750 55.057 55.803 0.007 0.000 0.808 3 Q CB 2.359 31.101 28.738 0.007 0.000 1.327 3 Q HN 0.699 nan 8.270 nan 0.000 0.441 4 S N 0.877 116.580 115.700 0.004 0.000 2.595 4 S HA 0.651 5.121 4.470 -0.000 0.000 0.281 4 S C -0.541 174.059 174.600 0.000 0.000 1.117 4 S CA -0.892 57.309 58.200 0.003 0.000 0.873 4 S CB 2.375 65.577 63.200 0.003 0.000 1.108 4 S HN 0.362 nan 8.310 nan 0.000 0.477 5 Q N 0.829 120.628 119.800 -0.002 0.000 2.215 5 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 5 Q C 0.529 176.526 176.000 -0.005 0.000 0.972 5 Q CA -0.588 55.213 55.803 -0.004 0.000 0.889 5 Q CB 1.807 30.541 28.738 -0.006 0.000 1.281 5 Q HN 0.931 nan 8.270 nan 0.000 0.456 6 I N -2.475 118.092 120.570 -0.005 0.000 4.338 6 I HA 0.363 4.533 4.170 -0.000 0.000 0.329 6 I C 0.022 176.135 176.117 -0.006 0.000 1.378 6 I CA -0.272 61.025 61.300 -0.005 0.000 1.170 6 I CB 0.700 38.698 38.000 -0.004 0.000 1.206 6 I HN 0.229 nan 8.210 nan 0.000 0.432 7 N N 2.442 121.138 118.700 -0.006 0.000 2.442 7 N HA 0.273 5.013 4.740 -0.000 0.000 0.274 7 N C 0.941 176.446 175.510 -0.008 0.000 1.002 7 N CA -0.781 52.265 53.050 -0.007 0.000 0.910 7 N CB 1.545 40.028 38.487 -0.005 0.000 1.244 7 N HN 0.303 nan 8.380 nan 0.000 0.492 8 R N 2.935 123.429 120.500 -0.010 0.000 2.193 8 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 8 R C 0.168 176.462 176.300 -0.011 0.000 1.110 8 R CA 0.998 57.091 56.100 -0.012 0.000 0.988 8 R CB -0.275 30.016 30.300 -0.015 0.000 0.871 8 R HN 0.374 nan 8.270 nan 0.000 0.458 9 N N 1.133 119.828 118.700 -0.008 0.000 2.381 9 N HA -0.079 4.660 4.740 -0.000 0.000 0.182 9 N C 1.616 177.123 175.510 -0.005 0.000 1.025 9 N CA 0.899 53.945 53.050 -0.006 0.000 0.888 9 N CB -0.064 38.420 38.487 -0.005 0.000 0.965 9 N HN 0.258 nan 8.380 nan 0.000 0.438 10 I N 1.163 121.730 120.570 -0.005 0.000 2.179 10 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 10 I C 2.151 178.265 176.117 -0.005 0.000 1.088 10 I CA 1.103 62.401 61.300 -0.004 0.000 1.357 10 I CB -0.694 37.303 38.000 -0.004 0.000 1.051 10 I HN 0.098 nan 8.210 nan 0.000 0.409 11 R N 0.482 120.978 120.500 -0.008 0.000 2.115 11 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 11 R C 2.284 178.578 176.300 -0.009 0.000 1.100 11 R CA 0.712 56.806 56.100 -0.010 0.000 0.980 11 R CB -0.499 29.791 30.300 -0.016 0.000 0.875 11 R HN 0.398 nan 8.270 nan 0.000 0.445 12 L N 0.595 121.812 121.223 -0.009 0.000 2.141 12 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 12 L C 1.636 178.505 176.870 -0.001 0.000 1.094 12 L CA 1.081 55.917 54.840 -0.007 0.000 0.763 12 L CB -0.375 41.679 42.059 -0.008 0.000 0.908 12 L HN 0.028 nan 8.230 nan 0.000 0.437 13 D N 0.004 120.404 120.400 -0.000 0.000 2.144 13 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 13 D C 2.050 178.352 176.300 0.004 0.000 0.978 13 D CA 0.842 54.844 54.000 0.002 0.000 0.833 13 D CB -0.040 40.761 40.800 0.001 0.000 0.961 13 D HN 0.117 nan 8.370 nan 0.000 0.470 14 L N 1.161 122.385 121.223 0.003 0.000 2.046 14 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 14 L C 2.110 178.986 176.870 0.011 0.000 1.077 14 L CA 1.803 56.646 54.840 0.005 0.000 0.747 14 L CB -0.892 41.169 42.059 0.003 0.000 0.896 14 L HN -0.024 nan 8.230 nan 0.000 0.432 15 A N -0.680 122.146 122.820 0.011 0.000 1.917 15 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 15 A C 1.995 179.597 177.584 0.030 0.000 1.182 15 A CA 2.060 54.111 52.037 0.023 0.000 0.633 15 A CB -0.898 18.111 19.000 0.015 0.000 0.819 15 A HN 0.587 nan 8.150 nan 0.000 0.448 16 D N -0.054 120.358 120.400 0.020 0.000 2.144 16 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 16 D C 2.217 178.527 176.300 0.017 0.000 0.978 16 D CA 1.443 55.455 54.000 0.020 0.000 0.833 16 D CB -0.433 40.375 40.800 0.014 0.000 0.961 16 D HN 0.453 nan 8.370 nan 0.000 0.470 17 A N 0.835 123.663 122.820 0.012 0.000 1.930 17 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 17 A C 2.365 179.954 177.584 0.008 0.000 1.175 17 A CA 0.666 52.708 52.037 0.008 0.000 0.627 17 A CB -0.650 18.354 19.000 0.006 0.000 0.815 17 A HN 0.163 nan 8.150 nan 0.000 0.443 18 I N -0.233 120.346 120.570 0.016 0.000 2.208 18 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 18 I C 2.347 178.470 176.117 0.011 0.000 1.097 18 I CA 1.201 62.512 61.300 0.018 0.000 1.363 18 I CB -0.306 37.717 38.000 0.038 0.000 1.051 18 I HN 0.311 nan 8.210 nan 0.000 0.413 19 L N -0.303 120.935 121.223 0.026 0.000 2.083 19 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 19 L C 2.541 179.406 176.870 -0.010 0.000 1.083 19 L CA 0.893 55.744 54.840 0.018 0.000 0.752 19 L CB -0.494 41.597 42.059 0.054 0.000 0.899 19 L HN 0.290 nan 8.230 nan 0.000 0.433 20 L N -0.741 120.481 121.223 -0.002 0.000 2.093 20 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 20 L C 2.735 179.593 176.870 -0.019 0.000 1.085 20 L CA 1.826 56.660 54.840 -0.009 0.000 0.755 20 L CB -0.507 41.550 42.059 -0.003 0.000 0.904 20 L HN 0.171 nan 8.230 nan 0.000 0.435 21 S N -0.579 115.110 115.700 -0.019 0.000 2.356 21 S HA -0.290 4.180 4.470 -0.000 0.000 0.223 21 S C 2.235 176.810 174.600 -0.042 0.000 1.032 21 S CA 1.765 59.950 58.200 -0.024 0.000 1.005 21 S CB -0.398 62.791 63.200 -0.018 0.000 0.867 21 S HN 0.551 nan 8.310 nan 0.000 0.449 22 K N 0.557 120.921 120.400 -0.061 0.000 2.074 22 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 22 K C 2.135 178.674 176.600 -0.101 0.000 1.048 22 K CA 1.430 57.652 56.287 -0.108 0.000 0.926 22 K CB -0.586 31.803 32.500 -0.185 0.000 0.713 22 K HN 0.429 nan 8.250 nan 0.000 0.444 23 A N 1.196 123.971 122.820 -0.075 0.000 1.898 23 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 23 A C 1.871 179.429 177.584 -0.043 0.000 1.181 23 A CA 1.527 53.529 52.037 -0.058 0.000 0.620 23 A CB -0.302 18.676 19.000 -0.037 0.000 0.819 23 A HN 0.327 nan 8.150 nan 0.000 0.442 24 K N -0.183 120.195 120.400 -0.036 0.000 2.209 24 K HA -0.089 4.230 4.320 -0.000 0.000 0.204 24 K C 1.572 178.154 176.600 -0.030 0.000 1.048 24 K CA 1.433 57.704 56.287 -0.027 0.000 0.940 24 K CB -0.083 32.404 32.500 -0.021 0.000 0.729 24 K HN 0.400 nan 8.250 nan 0.000 0.451 25 K N 0.354 120.730 120.400 -0.039 0.000 2.426 25 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 25 K C -0.179 176.394 176.600 -0.045 0.000 1.028 25 K CA 0.279 56.542 56.287 -0.039 0.000 1.047 25 K CB 0.310 32.784 32.500 -0.043 0.000 0.821 25 K HN 0.000 nan 8.250 nan 0.000 0.513 26 D N 0.920 121.289 120.400 -0.053 0.000 2.800 26 D HA -0.171 4.469 4.640 -0.000 0.000 0.232 26 D C -0.990 175.268 176.300 -0.070 0.000 1.137 26 D CA 0.498 54.465 54.000 -0.054 0.000 0.718 26 D CB -1.155 39.624 40.800 -0.036 0.000 1.084 26 D HN 0.131 nan 8.370 nan 0.000 0.432 27 L N 0.320 121.482 121.223 -0.102 0.000 2.375 27 L HA 0.418 4.757 4.340 -0.000 0.000 0.271 27 L C 1.053 177.810 176.870 -0.189 0.000 1.107 27 L CA -0.280 54.485 54.840 -0.124 0.000 0.806 27 L CB 1.372 43.350 42.059 -0.134 0.000 1.146 27 L HN 0.226 nan 8.230 nan 0.000 0.447 28 S N 0.504 116.110 115.700 -0.156 0.000 2.608 28 S HA 0.372 4.842 4.470 -0.000 0.000 0.291 28 S C 0.749 175.244 174.600 -0.176 0.000 1.146 28 S CA -0.685 57.415 58.200 -0.166 0.000 1.043 28 S CB 0.972 64.149 63.200 -0.038 0.000 1.037 28 S HN 0.402 nan 8.310 nan 0.000 0.520 29 F N 1.432 121.386 119.950 0.006 0.000 2.161 29 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 29 F C 2.781 178.587 175.800 0.009 0.000 1.089 29 F CA 1.444 59.447 58.000 0.005 0.000 1.282 29 F CB -1.075 37.927 39.000 0.003 0.000 1.010 29 F HN 0.806 nan 8.300 nan 0.000 0.485 30 A N 0.431 123.355 122.820 0.173 0.000 1.908 30 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 30 A C 2.215 179.839 177.584 0.066 0.000 1.181 30 A CA 1.969 54.068 52.037 0.104 0.000 0.627 30 A CB -0.902 18.143 19.000 0.076 0.000 0.818 30 A HN 0.574 nan 8.150 nan 0.000 0.445 31 E N -0.318 119.904 120.200 0.037 0.000 2.158 31 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 31 E C 1.825 178.438 176.600 0.022 0.000 0.982 31 E CA 0.974 57.385 56.400 0.018 0.000 0.823 31 E CB -0.415 29.283 29.700 -0.003 0.000 0.766 31 E HN 0.597 nan 8.360 nan 0.000 0.468 32 I N 1.822 122.408 120.570 0.027 0.000 2.286 32 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 32 I C 2.582 178.738 176.117 0.065 0.000 1.115 32 I CA 1.354 62.677 61.300 0.040 0.000 1.392 32 I CB -0.175 37.855 38.000 0.050 0.000 1.065 32 I HN 0.240 nan 8.210 nan 0.000 0.418 33 A N -0.569 122.303 122.820 0.087 0.000 2.072 33 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 33 A C 0.916 178.536 177.584 0.060 0.000 1.156 33 A CA 0.167 52.255 52.037 0.085 0.000 0.701 33 A CB -0.518 18.543 19.000 0.101 0.000 0.816 33 A HN 0.382 nan 8.150 nan 0.000 0.458 34 D N -1.227 119.202 120.400 0.048 0.000 2.493 34 D HA 0.350 4.990 4.640 -0.000 0.000 0.240 34 D C 1.312 177.630 176.300 0.029 0.000 1.142 34 D CA 1.835 55.856 54.000 0.034 0.000 0.872 34 D CB 0.217 41.032 40.800 0.026 0.000 1.173 34 D HN 0.502 nan 8.370 nan 0.000 0.467 35 G N 2.296 111.111 108.800 0.024 0.000 2.234 35 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.235 35 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.235 35 G C 1.167 176.080 174.900 0.023 0.000 0.997 35 G CA 0.796 45.908 45.100 0.020 0.000 0.623 35 G HN 0.789 nan 8.290 nan 0.000 0.514 36 T N -1.453 113.121 114.554 0.032 0.000 3.067 36 T HA 0.406 4.756 4.350 -0.000 0.000 0.261 36 T C 2.617 177.333 174.700 0.025 0.000 1.110 36 T CA 1.852 63.974 62.100 0.037 0.000 1.113 36 T CB 0.132 69.037 68.868 0.061 0.000 0.917 36 T HN 2.274 nan 8.240 nan 0.000 0.499 37 G N 1.133 109.944 108.800 0.018 0.000 2.205 37 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.261 37 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.261 37 G C -0.087 174.810 174.900 -0.005 0.000 0.980 37 G CA 0.316 45.417 45.100 0.002 0.000 0.632 37 G HN 0.641 nan 8.290 nan 0.000 0.533 38 L N 0.455 121.690 121.223 0.019 0.000 2.334 38 L HA 0.812 5.152 4.340 -0.000 0.000 0.273 38 L C 0.968 177.875 176.870 0.061 0.000 1.013 38 L CA -0.789 54.065 54.840 0.023 0.000 0.816 38 L CB 1.843 43.951 42.059 0.082 0.000 1.278 38 L HN 0.261 nan 8.230 nan 0.000 0.431 39 A N 0.996 123.847 122.820 0.052 0.000 2.483 39 A HA 0.040 4.360 4.320 -0.000 0.000 0.238 39 A C 1.137 178.784 177.584 0.105 0.000 1.070 39 A CA -0.006 52.069 52.037 0.063 0.000 0.770 39 A CB 0.244 19.272 19.000 0.047 0.000 1.008 39 A HN 0.967 nan 8.150 nan 0.000 0.497 40 E N 1.650 121.891 120.200 0.070 0.000 2.153 40 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 40 E C 1.961 178.583 176.600 0.036 0.000 0.988 40 E CA 1.309 57.750 56.400 0.068 0.000 0.811 40 E CB -0.137 29.599 29.700 0.061 0.000 0.746 40 E HN 0.812 nan 8.360 nan 0.000 0.466 41 A N 0.383 123.219 122.820 0.028 0.000 1.930 41 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 41 A C 1.923 179.512 177.584 0.009 0.000 1.175 41 A CA 1.099 53.129 52.037 -0.012 0.000 0.627 41 A CB -0.717 18.279 19.000 -0.008 0.000 0.815 41 A HN 0.502 nan 8.150 nan 0.000 0.443 42 F N 0.412 120.340 119.950 -0.037 0.000 2.163 42 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 42 F C 2.182 177.971 175.800 -0.018 0.000 1.094 42 F CA 1.750 59.736 58.000 -0.023 0.000 1.290 42 F CB -0.115 38.876 39.000 -0.015 0.000 1.017 42 F HN 0.019 nan 8.300 nan 0.000 0.483 43 V N -0.093 119.881 119.914 0.101 0.000 2.343 43 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 43 V C 2.303 178.359 176.094 -0.062 0.000 1.051 43 V CA 2.400 64.720 62.300 0.033 0.000 1.036 43 V CB -1.223 30.673 31.823 0.121 0.000 0.654 43 V HN 0.414 nan 8.190 nan 0.000 0.451 44 T N 0.513 115.019 114.554 -0.079 0.000 2.746 44 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 44 T C 2.073 176.630 174.700 -0.239 0.000 1.039 44 T CA 1.636 63.615 62.100 -0.203 0.000 1.142 44 T CB -0.444 68.168 68.868 -0.425 0.000 0.866 44 T HN 0.575 nan 8.240 nan 0.000 0.444 45 A N 1.394 124.061 122.820 -0.255 0.000 1.933 45 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 45 A C 2.635 180.062 177.584 -0.262 0.000 1.175 45 A CA 1.805 53.687 52.037 -0.259 0.000 0.628 45 A CB -1.045 17.789 19.000 -0.276 0.000 0.814 45 A HN 0.510 nan 8.150 nan 0.000 0.444 46 A N -0.043 122.575 122.820 -0.337 0.000 1.902 46 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 46 A C 2.131 179.645 177.584 -0.117 0.000 1.181 46 A CA 1.462 53.351 52.037 -0.248 0.000 0.623 46 A CB -0.649 18.197 19.000 -0.256 0.000 0.818 46 A HN 0.482 nan 8.150 nan 0.000 0.443 47 L N -0.733 120.449 121.223 -0.069 0.000 2.079 47 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 47 L C 1.881 178.748 176.870 -0.005 0.000 1.081 47 L CA 0.976 55.818 54.840 0.004 0.000 0.752 47 L CB -0.501 41.619 42.059 0.102 0.000 0.896 47 L HN 0.351 nan 8.230 nan 0.000 0.433 48 L N -0.386 120.807 121.223 -0.051 0.000 2.612 48 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 48 L C 1.256 178.090 176.870 -0.059 0.000 1.140 48 L CA 0.452 55.262 54.840 -0.051 0.000 0.896 48 L CB -0.291 41.712 42.059 -0.094 0.000 1.065 48 L HN 0.492 nan 8.230 nan 0.000 0.447 49 G N -0.233 108.527 108.800 -0.067 0.000 2.141 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.231 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.231 49 G C 0.674 175.530 174.900 -0.074 0.000 0.984 49 G CA -0.105 44.960 45.100 -0.058 0.000 0.660 49 G HN 0.333 nan 8.290 nan 0.000 0.525 50 Q N -0.864 118.870 119.800 -0.110 0.000 2.189 50 Q HA 0.269 4.609 4.340 -0.000 0.000 0.223 50 Q C 0.846 176.762 176.000 -0.141 0.000 0.828 50 Q CA 0.660 56.398 55.803 -0.109 0.000 0.967 50 Q CB 0.852 29.523 28.738 -0.111 0.000 1.139 50 Q HN 0.649 nan 8.270 nan 0.000 0.497 51 Q N -0.600 119.078 119.800 -0.202 0.000 2.553 51 Q HA 0.745 5.085 4.340 -0.000 0.000 0.293 51 Q C -1.300 174.605 176.000 -0.158 0.000 1.038 51 Q CA -0.715 54.937 55.803 -0.252 0.000 0.777 51 Q CB 2.093 30.399 28.738 -0.719 0.000 1.487 51 Q HN 0.040 nan 8.270 nan 0.000 0.426 52 A N 1.179 123.974 122.820 -0.042 0.000 2.330 52 A HA 0.730 5.050 4.320 -0.000 0.000 0.327 52 A C -0.715 176.942 177.584 0.122 0.000 1.155 52 A CA -0.532 51.525 52.037 0.032 0.000 0.803 52 A CB 0.569 19.607 19.000 0.063 0.000 1.208 52 A HN 0.549 nan 8.150 nan 0.000 0.477 53 L N 2.998 124.276 121.223 0.092 0.000 2.334 53 L HA 0.356 4.696 4.340 -0.000 0.000 0.277 53 L C -2.047 174.890 176.870 0.113 0.000 1.075 53 L CA -1.948 52.983 54.840 0.150 0.000 0.804 53 L CB 1.396 43.511 42.059 0.094 0.000 1.174 53 L HN 0.479 nan 8.230 nan 0.000 0.438 54 P HA -0.043 nan 4.420 nan 0.000 0.267 54 P C 0.182 177.512 177.300 0.050 0.000 1.201 54 P CA 0.015 63.153 63.100 0.064 0.000 0.775 54 P CB 0.686 32.414 31.700 0.047 0.000 0.854 55 A N 2.328 125.168 122.820 0.034 0.000 1.917 55 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 55 A C 1.732 179.332 177.584 0.026 0.000 1.182 55 A CA 2.108 54.161 52.037 0.027 0.000 0.633 55 A CB -1.279 17.733 19.000 0.020 0.000 0.819 55 A HN 0.523 nan 8.150 nan 0.000 0.448 56 D N -0.162 120.252 120.400 0.024 0.000 2.178 56 D HA -0.008 4.632 4.640 -0.000 0.000 0.202 56 D C 2.161 178.479 176.300 0.029 0.000 0.974 56 D CA 1.414 55.427 54.000 0.022 0.000 0.841 56 D CB -0.386 40.424 40.800 0.017 0.000 0.953 56 D HN 0.461 nan 8.370 nan 0.000 0.478 57 A N 0.980 123.824 122.820 0.040 0.000 1.929 57 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 57 A C 2.308 179.921 177.584 0.049 0.000 1.176 57 A CA 1.717 53.785 52.037 0.052 0.000 0.628 57 A CB -0.560 18.488 19.000 0.079 0.000 0.816 57 A HN 0.210 nan 8.150 nan 0.000 0.444 58 A N 0.050 122.898 122.820 0.045 0.000 1.883 58 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 58 A C 2.263 179.863 177.584 0.027 0.000 1.186 58 A CA 1.614 53.673 52.037 0.036 0.000 0.624 58 A CB -0.508 18.512 19.000 0.032 0.000 0.822 58 A HN 0.521 nan 8.150 nan 0.000 0.444 59 R N -1.335 119.179 120.500 0.024 0.000 2.096 59 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 59 R C 2.133 178.444 176.300 0.018 0.000 1.127 59 R CA 1.402 57.513 56.100 0.018 0.000 0.968 59 R CB -0.535 29.774 30.300 0.016 0.000 0.861 59 R HN 0.504 nan 8.270 nan 0.000 0.440 60 L N 0.943 122.180 121.223 0.022 0.000 2.017 60 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 60 L C 2.331 179.214 176.870 0.022 0.000 1.073 60 L CA 1.618 56.471 54.840 0.021 0.000 0.745 60 L CB -0.535 41.538 42.059 0.024 0.000 0.894 60 L HN 0.070 nan 8.230 nan 0.000 0.432 61 V N -2.159 117.773 119.914 0.029 0.000 2.515 61 V HA -0.016 4.104 4.120 -0.000 0.000 0.250 61 V C 2.295 178.401 176.094 0.020 0.000 1.058 61 V CA 1.613 63.930 62.300 0.029 0.000 1.064 61 V CB -1.865 29.983 31.823 0.042 0.000 0.675 61 V HN 0.431 nan 8.190 nan 0.000 0.461 62 G N -0.053 108.757 108.800 0.018 0.000 2.422 62 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 62 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 62 G C 1.713 176.617 174.900 0.008 0.000 1.146 62 G CA 1.103 46.211 45.100 0.012 0.000 0.769 62 G HN 0.900 nan 8.290 nan 0.000 0.547 63 A N 0.856 123.681 122.820 0.008 0.000 1.930 63 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 63 A C 2.293 179.878 177.584 0.001 0.000 1.175 63 A CA 1.763 53.803 52.037 0.005 0.000 0.627 63 A CB -0.262 18.741 19.000 0.006 0.000 0.815 63 A HN 0.376 nan 8.150 nan 0.000 0.443 64 K N -0.584 119.817 120.400 0.002 0.000 2.148 64 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 64 K C 1.206 177.800 176.600 -0.010 0.000 1.050 64 K CA 1.108 57.393 56.287 -0.004 0.000 0.942 64 K CB -0.204 32.294 32.500 -0.003 0.000 0.724 64 K HN 0.421 nan 8.250 nan 0.000 0.446 65 L N 0.330 121.549 121.223 -0.007 0.000 2.640 65 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 65 L C -0.159 176.706 176.870 -0.008 0.000 1.123 65 L CA -0.121 54.712 54.840 -0.011 0.000 0.900 65 L CB 0.105 42.160 42.059 -0.007 0.000 1.146 65 L HN 0.193 nan 8.230 nan 0.000 0.484 66 D N 0.728 121.125 120.400 -0.004 0.000 2.835 66 D HA -0.191 4.449 4.640 -0.000 0.000 0.230 66 D C -0.189 176.110 176.300 -0.001 0.000 1.130 66 D CA 0.511 54.509 54.000 -0.003 0.000 0.738 66 D CB -1.072 39.725 40.800 -0.006 0.000 1.090 66 D HN 0.135 nan 8.370 nan 0.000 0.433 67 L N 0.629 121.853 121.223 0.002 0.000 2.417 67 L HA 0.283 4.623 4.340 -0.000 0.000 0.268 67 L C 1.367 178.239 176.870 0.003 0.000 1.158 67 L CA -0.499 54.343 54.840 0.003 0.000 0.819 67 L CB 0.488 42.551 42.059 0.006 0.000 1.112 67 L HN 0.181 nan 8.230 nan 0.000 0.458 68 D N 0.701 121.103 120.400 0.003 0.000 2.398 68 D HA 0.000 4.640 4.640 -0.000 0.000 0.247 68 D C 0.641 176.943 176.300 0.004 0.000 1.227 68 D CA -0.424 53.578 54.000 0.003 0.000 0.980 68 D CB 0.660 41.461 40.800 0.002 0.000 1.106 68 D HN 0.339 nan 8.370 nan 0.000 0.493 69 E N -0.278 119.925 120.200 0.004 0.000 2.106 69 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 69 E C 1.300 177.903 176.600 0.005 0.000 0.984 69 E CA 0.951 57.354 56.400 0.005 0.000 0.806 69 E CB -0.206 29.497 29.700 0.004 0.000 0.750 69 E HN 0.492 nan 8.360 nan 0.000 0.458 70 D N 0.225 120.628 120.400 0.004 0.000 2.117 70 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 70 D C 2.021 178.324 176.300 0.005 0.000 0.982 70 D CA 0.920 54.923 54.000 0.004 0.000 0.828 70 D CB -0.197 40.605 40.800 0.003 0.000 0.967 70 D HN -0.022 nan 8.370 nan 0.000 0.464 71 S N 0.157 115.860 115.700 0.005 0.000 2.368 71 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 71 S C 2.174 176.779 174.600 0.008 0.000 1.030 71 S CA 0.504 58.707 58.200 0.006 0.000 0.999 71 S CB -0.161 63.043 63.200 0.006 0.000 0.844 71 S HN 0.268 nan 8.310 nan 0.000 0.459 72 I N 0.972 121.547 120.570 0.009 0.000 2.208 72 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 72 I C 2.292 178.416 176.117 0.012 0.000 1.097 72 I CA 0.846 62.153 61.300 0.011 0.000 1.363 72 I CB -0.286 37.721 38.000 0.011 0.000 1.051 72 I HN 0.235 nan 8.210 nan 0.000 0.413 73 L N 0.544 121.772 121.223 0.009 0.000 2.083 73 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 73 L C 2.242 179.117 176.870 0.009 0.000 1.083 73 L CA 1.750 56.596 54.840 0.009 0.000 0.752 73 L CB -0.448 41.615 42.059 0.007 0.000 0.899 73 L HN 0.144 nan 8.230 nan 0.000 0.433 74 L N -1.311 119.915 121.223 0.006 0.000 2.131 74 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 74 L C 2.351 179.223 176.870 0.003 0.000 1.092 74 L CA 0.952 55.795 54.840 0.004 0.000 0.759 74 L CB -0.369 41.691 42.059 0.002 0.000 0.903 74 L HN 0.300 nan 8.230 nan 0.000 0.435 75 L N -0.944 120.283 121.223 0.006 0.000 2.362 75 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 75 L C 1.250 178.127 176.870 0.011 0.000 1.134 75 L CA 0.469 55.312 54.840 0.004 0.000 0.807 75 L CB -0.182 41.884 42.059 0.011 0.000 0.927 75 L HN 0.383 nan 8.230 nan 0.000 0.447 79 P HA 0.290 nan 4.420 nan 0.000 0.278 79 P C -0.625 176.666 177.300 -0.015 0.000 1.258 79 P CA -0.650 62.440 63.100 -0.017 0.000 0.811 79 P CB 1.707 33.388 31.700 -0.031 0.000 1.063 80 L N 3.013 124.227 121.223 -0.016 0.000 2.312 80 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 80 L C 0.481 177.338 176.870 -0.021 0.000 1.091 80 L CA -0.169 54.661 54.840 -0.016 0.000 0.846 80 L CB -0.782 41.270 42.059 -0.013 0.000 1.219 80 L HN 0.403 nan 8.230 nan 0.000 0.439 81 R N 3.271 123.756 120.500 -0.024 0.000 2.615 81 R HA 0.618 4.958 4.340 -0.000 0.000 0.270 81 R C 0.050 176.331 176.300 -0.030 0.000 1.081 81 R CA 0.057 56.137 56.100 -0.032 0.000 1.154 81 R CB 0.845 31.124 30.300 -0.035 0.000 1.063 81 R HN 0.866 nan 8.270 nan 0.000 0.519 82 G N 0.171 108.950 108.800 -0.035 0.000 2.486 82 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 82 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 82 G C 0.137 175.019 174.900 -0.031 0.000 1.313 82 G CA -0.440 44.641 45.100 -0.031 0.000 1.187 82 G HN 0.840 nan 8.290 nan 0.000 0.599 83 C N 1.485 120.763 119.300 -0.035 0.000 2.634 83 C HA 0.579 5.039 4.460 -0.000 0.000 0.268 83 C C 1.298 176.274 174.990 -0.024 0.000 1.322 83 C CA -0.393 58.605 59.018 -0.034 0.000 1.737 83 C CB -1.181 26.531 27.740 -0.047 0.000 1.976 83 C HN 0.590 nan 8.230 nan 0.000 0.547 84 I N 2.727 123.284 120.570 -0.022 0.000 2.395 84 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 84 I C 1.341 177.447 176.117 -0.018 0.000 1.023 84 I CA 0.271 61.560 61.300 -0.018 0.000 1.350 84 I CB 0.881 38.868 38.000 -0.022 0.000 1.409 84 I HN 0.179 nan 8.210 nan 0.000 0.507 85 D N 3.725 124.116 120.400 -0.014 0.000 2.097 85 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 85 D C 0.579 176.868 176.300 -0.017 0.000 0.989 85 D CA 1.627 55.619 54.000 -0.014 0.000 0.827 85 D CB 0.261 41.055 40.800 -0.010 0.000 0.966 85 D HN 0.553 nan 8.370 nan 0.000 0.456 86 D N -1.525 118.861 120.400 -0.023 0.000 2.846 86 D HA 0.257 4.897 4.640 -0.000 0.000 0.279 86 D C 0.099 176.376 176.300 -0.039 0.000 1.222 86 D CA -0.304 53.681 54.000 -0.025 0.000 0.769 86 D CB -0.180 40.607 40.800 -0.021 0.000 1.299 86 D HN 0.171 nan 8.370 nan 0.000 0.537 87 R N -0.179 120.297 120.500 -0.040 0.000 1.706 87 R HA -0.212 4.128 4.340 -0.000 0.000 0.091 87 R C 0.053 176.284 176.300 -0.116 0.000 0.932 87 R CA 1.572 57.641 56.100 -0.051 0.000 1.944 87 R CB -1.131 29.148 30.300 -0.036 0.000 0.506 87 R HN 0.309 nan 8.270 nan 0.000 0.707 88 I N 2.412 122.886 120.570 -0.161 0.000 2.378 88 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 88 I C -2.064 173.963 176.117 -0.149 0.000 0.992 88 I CA -3.083 58.025 61.300 -0.320 0.000 1.154 88 I CB 0.773 38.566 38.000 -0.345 0.000 1.315 88 I HN -0.047 nan 8.210 nan 0.000 0.448 89 P HA 0.163 nan 4.420 nan 0.000 0.269 89 P C 0.866 178.217 177.300 0.085 0.000 1.215 89 P CA -0.002 63.119 63.100 0.034 0.000 0.780 89 P CB 0.507 32.267 31.700 0.101 0.000 0.898 90 T N -2.808 111.774 114.554 0.046 0.000 3.037 90 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 90 T C 0.472 175.198 174.700 0.042 0.000 1.073 90 T CA 0.089 62.201 62.100 0.019 0.000 1.091 90 T CB -0.494 68.371 68.868 -0.006 0.000 0.935 90 T HN 0.330 nan 8.240 nan 0.000 0.488 91 D N 2.523 122.968 120.400 0.075 0.000 2.389 91 D HA 0.248 4.888 4.640 -0.000 0.000 0.247 91 D C -1.558 174.821 176.300 0.132 0.000 1.128 91 D CA -1.997 52.051 54.000 0.081 0.000 0.884 91 D CB 1.489 42.337 40.800 0.081 0.000 1.194 91 D HN -0.066 nan 8.370 nan 0.000 0.441 92 P HA -0.068 nan 4.420 nan 0.000 0.216 92 P C 0.136 177.536 177.300 0.167 0.000 1.153 92 P CA 0.927 64.106 63.100 0.133 0.000 0.848 92 P CB 0.031 31.774 31.700 0.072 0.000 0.787 96 R N 0.706 121.241 120.500 0.058 0.000 2.127 96 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 96 R C 1.572 177.691 176.300 -0.301 0.000 1.134 96 R CA 1.949 57.962 56.100 -0.146 0.000 0.975 96 R CB -1.178 28.978 30.300 -0.241 0.000 0.865 96 R HN 0.417 nan 8.270 nan 0.000 0.447 97 F N -0.759 119.173 119.950 -0.030 0.000 2.186 97 F HA -0.154 4.373 4.527 0.000 0.000 0.299 97 F C 2.352 178.110 175.800 -0.069 0.000 1.090 97 F CA 0.879 58.861 58.000 -0.029 0.000 1.307 97 F CB -0.767 38.233 39.000 0.001 0.000 1.019 97 F HN 0.009 nan 8.300 nan 0.000 0.489 98 Y N 1.232 121.465 120.300 -0.112 0.000 2.181 98 Y HA -0.138 4.411 4.550 -0.002 0.000 0.288 98 Y C 1.621 177.334 175.900 -0.312 0.000 1.146 98 Y CA 1.223 59.176 58.100 -0.246 0.000 1.164 98 Y CB -0.532 37.695 38.460 -0.389 0.000 0.982 98 Y HN 0.090 nan 8.280 nan 0.000 0.515 102 Q N 0.234 119.802 119.800 -0.387 0.000 2.124 102 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 102 Q C 1.938 177.820 176.000 -0.196 0.000 0.977 102 Q CA 2.175 57.804 55.803 -0.290 0.000 0.850 102 Q CB -0.017 28.552 28.738 -0.283 0.000 0.901 102 Q HN 0.516 nan 8.270 nan 0.000 0.429 103 V N -1.123 118.664 119.914 -0.211 0.000 2.446 103 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 103 V C 1.118 176.946 176.094 -0.445 0.000 1.039 103 V CA 1.332 63.425 62.300 -0.344 0.000 1.045 103 V CB -0.341 31.224 31.823 -0.431 0.000 0.681 103 V HN 0.245 nan 8.190 nan 0.000 0.459 104 Y N 0.374 120.630 120.300 -0.074 0.000 2.481 104 Y HA 0.415 4.967 4.550 0.002 0.000 0.247 104 Y C 2.158 178.024 175.900 -0.057 0.000 1.151 104 Y CA 0.090 58.158 58.100 -0.054 0.000 1.238 104 Y CB -0.104 38.329 38.460 -0.044 0.000 1.179 104 Y HN 0.169 nan 8.280 nan 0.000 0.524 105 G N 0.239 109.056 108.800 0.028 0.000 2.440 105 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 105 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 105 G C 1.771 176.673 174.900 0.005 0.000 1.154 105 G CA 1.918 47.017 45.100 -0.001 0.000 0.767 105 G HN 0.423 nan 8.290 nan 0.000 0.552 106 T N -1.956 112.599 114.554 0.001 0.000 2.904 106 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 106 T C 2.306 177.021 174.700 0.025 0.000 1.059 106 T CA 1.829 63.934 62.100 0.009 0.000 1.137 106 T CB -0.516 68.353 68.868 0.003 0.000 0.879 106 T HN 0.147 nan 8.240 nan 0.000 0.467 107 T N 2.350 116.937 114.554 0.055 0.000 2.821 107 T HA 0.162 4.512 4.350 -0.000 0.000 0.267 107 T C 1.870 176.604 174.700 0.055 0.000 1.046 107 T CA 0.869 63.019 62.100 0.082 0.000 1.139 107 T CB -0.469 68.512 68.868 0.189 0.000 0.871 107 T HN 0.276 nan 8.240 nan 0.000 0.454 108 L N 0.774 122.026 121.223 0.048 0.000 2.046 108 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 108 L C 2.688 179.522 176.870 -0.060 0.000 1.077 108 L CA 1.394 56.235 54.840 0.001 0.000 0.747 108 L CB -0.440 41.619 42.059 0.000 0.000 0.896 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 K N 0.343 120.697 120.400 -0.076 0.000 2.026 109 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 109 K C 2.137 178.606 176.600 -0.219 0.000 1.048 109 K CA 1.456 57.627 56.287 -0.193 0.000 0.929 109 K CB -0.113 32.342 32.500 -0.074 0.000 0.713 109 K HN 0.255 nan 8.250 nan 0.000 0.439 110 A N 1.211 124.008 122.820 -0.039 0.000 1.902 110 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 110 A C 2.099 179.697 177.584 0.023 0.000 1.181 110 A CA 1.255 53.312 52.037 0.035 0.000 0.623 110 A CB -0.504 18.527 19.000 0.050 0.000 0.818 110 A HN 0.337 nan 8.150 nan 0.000 0.443 111 L N -0.726 120.501 121.223 0.006 0.000 2.240 111 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 111 L C 2.369 179.270 176.870 0.053 0.000 1.106 111 L CA 0.393 55.249 54.840 0.026 0.000 0.793 111 L CB -0.368 41.707 42.059 0.027 0.000 0.927 111 L HN 0.214 nan 8.230 nan 0.000 0.446 112 V N -0.559 119.357 119.914 0.004 0.000 2.427 112 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 112 V C 2.537 178.692 176.094 0.101 0.000 1.051 112 V CA 1.553 63.898 62.300 0.076 0.000 1.048 112 V CB -0.687 31.056 31.823 -0.132 0.000 0.666 112 V HN 0.450 nan 8.190 nan 0.000 0.456 113 H N -0.164 118.963 119.070 0.095 0.000 2.357 113 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 113 H C 2.320 177.670 175.328 0.035 0.000 1.082 113 H CA 1.808 57.900 56.048 0.072 0.000 1.342 113 H CB -0.091 29.709 29.762 0.063 0.000 1.389 113 H HN 0.568 nan 8.280 nan 0.000 0.511 114 E N 1.141 121.417 120.200 0.127 0.000 2.072 114 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 114 E C 1.776 178.351 176.600 -0.042 0.000 0.985 114 E CA 0.916 57.340 56.400 0.040 0.000 0.801 114 E CB 0.230 29.944 29.700 0.023 0.000 0.750 114 E HN 0.333 nan 8.360 nan 0.000 0.452 115 K N -1.149 119.196 120.400 -0.092 0.000 2.186 115 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 115 K C 1.334 177.561 176.600 -0.621 0.000 1.052 115 K CA 0.902 56.975 56.287 -0.356 0.000 0.965 115 K CB 0.193 32.400 32.500 -0.488 0.000 0.746 115 K HN 0.151 nan 8.250 nan 0.000 0.457 116 F N -0.780 119.003 119.950 -0.279 0.000 2.537 116 F HA 0.277 4.804 4.527 -0.000 0.000 0.275 116 F C 1.101 176.640 175.800 -0.435 0.000 0.947 116 F CA 0.337 57.973 58.000 -0.606 0.000 1.238 116 F CB 0.896 39.172 39.000 -1.206 0.000 1.071 116 F HN 0.084 nan 8.300 nan 0.000 0.749 117 G N -0.124 108.690 108.800 0.023 0.000 2.325 117 G HA2 0.037 3.997 3.960 -0.000 0.000 0.285 117 G HA3 0.037 3.997 3.960 -0.000 0.000 0.285 117 G C -1.923 173.201 174.900 0.374 0.000 1.303 117 G CA -0.924 44.297 45.100 0.201 0.000 0.970 117 G HN -0.006 nan 8.290 nan 0.000 0.490 118 D N 0.298 120.841 120.400 0.238 0.000 2.399 118 D HA 0.589 5.229 4.640 -0.000 0.000 0.241 118 D C 0.942 177.448 176.300 0.343 0.000 1.133 118 D CA 2.273 56.355 54.000 0.137 0.000 0.890 118 D CB 0.914 41.703 40.800 -0.018 0.000 1.201 118 D HN 1.890 nan 8.370 nan 0.000 0.432 119 G N 1.073 110.074 108.800 0.336 0.000 2.270 119 G HA2 0.154 4.114 3.960 -0.000 0.000 0.268 119 G HA3 0.154 4.114 3.960 -0.000 0.000 0.268 119 G C -0.951 174.122 174.900 0.288 0.000 1.312 119 G CA -0.234 45.017 45.100 0.253 0.000 1.050 119 G HN 0.901 nan 8.290 nan 0.000 0.474 120 I N -2.415 118.259 120.570 0.173 0.000 2.969 120 I HA 0.805 4.975 4.170 -0.000 0.000 0.307 120 I C -0.648 175.513 176.117 0.074 0.000 1.149 120 I CA -1.612 59.743 61.300 0.091 0.000 1.008 120 I CB 2.125 40.140 38.000 0.025 0.000 1.232 120 I HN 0.449 nan 8.210 nan 0.000 0.435 121 I N 2.737 123.296 120.570 -0.017 0.000 2.325 121 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 121 I C 0.726 176.823 176.117 -0.034 0.000 1.019 121 I CA 0.087 61.352 61.300 -0.058 0.000 1.302 121 I CB 1.043 38.973 38.000 -0.116 0.000 1.401 121 I HN 0.735 nan 8.210 nan 0.000 0.485 122 S N 4.390 120.086 115.700 -0.006 0.000 2.572 122 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 122 S C 0.960 175.527 174.600 -0.054 0.000 1.341 122 S CA -0.074 58.117 58.200 -0.016 0.000 1.043 122 S CB 0.887 64.101 63.200 0.023 0.000 0.887 122 S HN 0.739 nan 8.310 nan 0.000 0.516 123 A N 4.690 127.400 122.820 -0.183 0.000 2.387 123 A HA 0.321 4.641 4.320 -0.000 0.000 0.234 123 A C 1.160 178.620 177.584 -0.205 0.000 1.253 123 A CA -0.127 51.636 52.037 -0.458 0.000 0.894 123 A CB -0.165 18.573 19.000 -0.437 0.000 0.963 123 A HN 0.756 nan 8.150 nan 0.000 0.508 124 I N -1.135 119.430 120.570 -0.009 0.000 3.673 124 I HA 0.090 4.260 4.170 -0.000 0.000 0.281 124 I C 0.339 176.532 176.117 0.126 0.000 1.182 124 I CA 0.496 61.832 61.300 0.059 0.000 1.391 124 I CB -0.687 37.323 38.000 0.016 0.000 1.383 124 I HN 0.273 nan 8.210 nan 0.000 0.456 125 N N 2.212 120.978 118.700 0.110 0.000 2.807 125 N HA 0.105 4.845 4.740 -0.000 0.000 0.259 125 N C -1.421 174.199 175.510 0.183 0.000 1.149 125 N CA 0.072 53.184 53.050 0.104 0.000 1.042 125 N CB -0.368 38.151 38.487 0.053 0.000 1.367 125 N HN 0.040 nan 8.380 nan 0.000 0.516 126 F N 2.041 121.988 119.950 -0.006 0.000 2.650 126 F HA 0.443 4.970 4.527 0.000 0.000 0.310 126 F C -1.644 174.158 175.800 0.005 0.000 1.112 126 F CA -0.859 57.138 58.000 -0.005 0.000 0.986 126 F CB 1.156 40.153 39.000 -0.006 0.000 1.285 126 F HN 0.205 nan 8.300 nan 0.000 0.440 127 K N 5.026 124.894 120.400 -0.887 0.000 2.477 127 K HA 0.810 5.130 4.320 -0.000 0.000 0.255 127 K C -2.320 173.701 176.600 -0.966 0.000 0.952 127 K CA -1.117 54.784 56.287 -0.644 0.000 0.826 127 K CB 3.000 35.316 32.500 -0.305 0.000 1.331 127 K HN 0.708 nan 8.250 nan 0.000 0.437 128 L N 1.021 121.950 121.223 -0.491 0.000 2.388 128 L HA 0.593 4.933 4.340 -0.000 0.000 0.264 128 L C -1.858 174.931 176.870 -0.134 0.000 0.998 128 L CA 0.005 54.664 54.840 -0.302 0.000 0.817 128 L CB 2.138 44.153 42.059 -0.074 0.000 1.338 128 L HN 0.936 nan 8.230 nan 0.000 0.414 129 D N 2.805 123.146 120.400 -0.099 0.000 2.661 129 D HA 0.446 5.086 4.640 -0.000 0.000 0.228 129 D C -1.633 174.649 176.300 -0.029 0.000 1.183 129 D CA -0.441 53.527 54.000 -0.054 0.000 0.844 129 D CB 2.350 43.121 40.800 -0.048 0.000 1.555 129 D HN 0.405 nan 8.370 nan 0.000 0.453 130 V N 1.289 121.194 119.914 -0.015 0.000 2.409 130 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 130 V C 0.006 176.109 176.094 0.015 0.000 1.020 130 V CA -0.702 61.602 62.300 0.007 0.000 0.848 130 V CB 1.439 33.264 31.823 0.005 0.000 0.990 130 V HN 0.536 nan 8.190 nan 0.000 0.430 131 K N 4.048 124.461 120.400 0.021 0.000 2.270 131 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 131 K C -0.571 176.046 176.600 0.028 0.000 0.936 131 K CA -0.826 55.473 56.287 0.020 0.000 0.809 131 K CB 1.789 34.296 32.500 0.012 0.000 1.131 131 K HN 0.649 nan 8.250 nan 0.000 0.427 132 K N 3.648 124.064 120.400 0.028 0.000 2.227 132 K HA 0.263 4.583 4.320 -0.000 0.000 0.280 132 K C -0.636 175.977 176.600 0.022 0.000 1.041 132 K CA -0.669 55.635 56.287 0.029 0.000 0.905 132 K CB 1.013 33.531 32.500 0.031 0.000 1.068 132 K HN 0.434 nan 8.250 nan 0.000 0.470 133 V N 0.620 120.546 119.914 0.020 0.000 3.001 133 V HA 0.810 4.929 4.120 -0.000 0.000 0.314 133 V C -0.404 175.699 176.094 0.015 0.000 1.099 133 V CA -1.069 61.240 62.300 0.015 0.000 0.989 133 V CB 1.424 33.254 31.823 0.012 0.000 1.040 133 V HN 0.893 nan 8.190 nan 0.000 0.434 134 A N 1.570 124.397 122.820 0.012 0.000 2.425 134 A HA 0.420 4.740 4.320 -0.000 0.000 0.249 134 A C 0.073 177.662 177.584 0.010 0.000 1.084 134 A CA -0.019 52.024 52.037 0.011 0.000 0.781 134 A CB 0.083 19.088 19.000 0.009 0.000 1.019 134 A HN 1.004 nan 8.150 nan 0.000 0.490 135 D N 2.954 123.360 120.400 0.010 0.000 2.316 135 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 135 D C -1.391 174.913 176.300 0.007 0.000 1.171 135 D CA -1.739 52.266 54.000 0.008 0.000 0.856 135 D CB 1.284 42.090 40.800 0.008 0.000 1.090 135 D HN 0.206 nan 8.370 nan 0.000 0.476 136 P HA -0.130 nan 4.420 nan 0.000 0.219 136 P C 0.878 178.181 177.300 0.005 0.000 1.146 136 P CA 0.839 63.942 63.100 0.005 0.000 0.808 136 P CB 0.386 32.088 31.700 0.004 0.000 0.779 137 E N -0.433 119.770 120.200 0.005 0.000 2.502 137 E HA 0.213 4.563 4.350 -0.000 0.000 0.194 137 E C 0.258 176.861 176.600 0.006 0.000 1.062 137 E CA 0.171 56.574 56.400 0.005 0.000 0.867 137 E CB -0.145 29.558 29.700 0.005 0.000 0.888 137 E HN 0.194 nan 8.360 nan 0.000 0.510 138 G N -0.865 107.939 108.800 0.006 0.000 3.014 138 G HA2 0.270 4.230 3.960 -0.000 0.000 0.683 138 G HA3 0.270 4.230 3.960 -0.000 0.000 0.683 138 G C 0.071 174.976 174.900 0.008 0.000 1.271 138 G CA -0.717 44.388 45.100 0.007 0.000 0.843 138 G HN 0.507 nan 8.290 nan 0.000 0.612 139 G N 0.844 109.650 108.800 0.010 0.000 2.512 139 G HA2 0.371 4.331 3.960 -0.000 0.000 0.210 139 G HA3 0.371 4.331 3.960 -0.000 0.000 0.210 139 G C -0.418 174.490 174.900 0.013 0.000 1.295 139 G CA 0.452 45.559 45.100 0.011 0.000 0.934 139 G HN 1.538 nan 8.290 nan 0.000 0.554 140 E N -0.319 119.890 120.200 0.015 0.000 2.367 140 E HA 0.686 5.036 4.350 -0.000 0.000 0.273 140 E C -0.304 176.307 176.600 0.019 0.000 0.903 140 E CA -0.897 55.514 56.400 0.018 0.000 0.764 140 E CB 2.165 31.878 29.700 0.022 0.000 1.252 140 E HN 0.611 nan 8.360 nan 0.000 0.446 141 R N 0.542 121.054 120.500 0.020 0.000 2.795 141 R HA 0.741 5.081 4.340 -0.000 0.000 0.275 141 R C -1.175 175.143 176.300 0.030 0.000 0.981 141 R CA -1.080 55.033 56.100 0.021 0.000 0.917 141 R CB 2.043 32.352 30.300 0.015 0.000 1.202 141 R HN 0.492 nan 8.270 nan 0.000 0.469 142 A N 1.810 124.654 122.820 0.040 0.000 2.292 142 A HA 0.518 4.838 4.320 -0.000 0.000 0.319 142 A C -0.440 177.175 177.584 0.053 0.000 1.206 142 A CA -0.591 51.480 52.037 0.057 0.000 0.835 142 A CB 1.078 20.134 19.000 0.095 0.000 1.164 142 A HN 0.391 nan 8.150 nan 0.000 0.505 143 V N 4.559 124.500 119.914 0.045 0.000 2.313 143 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 143 V C -0.431 175.689 176.094 0.044 0.000 1.017 143 V CA 0.028 62.350 62.300 0.037 0.000 0.823 143 V CB 0.573 32.408 31.823 0.020 0.000 1.010 143 V HN 0.717 nan 8.190 nan 0.000 0.443 144 I N 4.108 124.718 120.570 0.067 0.000 2.312 144 I HA 0.333 4.502 4.170 -0.000 0.000 0.290 144 I C 0.484 176.626 176.117 0.042 0.000 1.008 144 I CA 0.257 61.598 61.300 0.069 0.000 1.226 144 I CB 1.601 39.686 38.000 0.142 0.000 1.371 144 I HN 0.456 nan 8.210 nan 0.000 0.468 145 T N 7.666 122.222 114.554 0.004 0.000 2.749 145 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 145 T C -0.104 174.567 174.700 -0.049 0.000 0.970 145 T CA -0.418 61.671 62.100 -0.018 0.000 0.980 145 T CB 0.466 69.310 68.868 -0.041 0.000 0.924 145 T HN 0.265 nan 8.240 nan 0.000 0.456 146 L N 3.939 125.161 121.223 -0.002 0.000 2.265 146 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 146 L C -0.050 176.800 176.870 -0.033 0.000 1.033 146 L CA -0.728 54.137 54.840 0.042 0.000 0.814 146 L CB 0.896 43.099 42.059 0.240 0.000 1.203 146 L HN 0.532 nan 8.230 nan 0.000 0.423 147 D N 3.287 123.517 120.400 -0.284 0.000 2.420 147 D HA 0.500 5.140 4.640 -0.000 0.000 0.255 147 D C -0.291 175.950 176.300 -0.097 0.000 1.185 147 D CA -0.165 53.740 54.000 -0.158 0.000 0.904 147 D CB 1.567 42.255 40.800 -0.186 0.000 1.102 147 D HN 0.562 nan 8.370 nan 0.000 0.534 148 G N 1.999 110.856 108.800 0.095 0.000 2.481 148 G HA2 0.451 4.411 3.960 -0.000 0.000 0.315 148 G HA3 0.451 4.411 3.960 -0.000 0.000 0.315 148 G C -0.620 174.322 174.900 0.071 0.000 1.231 148 G CA -0.881 44.337 45.100 0.197 0.000 0.968 148 G HN 0.324 nan 8.290 nan 0.000 0.482 149 K N 0.213 120.656 120.400 0.073 0.000 2.382 149 K HA 0.238 4.558 4.320 -0.000 0.000 0.275 149 K C -0.625 175.995 176.600 0.034 0.000 1.009 149 K CA -0.482 55.834 56.287 0.049 0.000 0.970 149 K CB 0.330 32.852 32.500 0.035 0.000 0.934 149 K HN 0.437 nan 8.250 nan 0.000 0.479 150 Y N 5.259 125.498 120.300 -0.103 0.000 2.402 150 Y HA 0.307 4.857 4.550 -0.000 0.000 0.333 150 Y C -1.114 174.767 175.900 -0.030 0.000 1.076 150 Y CA -0.471 57.542 58.100 -0.144 0.000 1.299 150 Y CB 0.312 38.683 38.460 -0.150 0.000 1.197 150 Y HN 0.418 nan 8.280 nan 0.000 0.517 151 L N 9.953 130.887 121.223 -0.482 0.000 2.319 151 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 151 L C -2.357 174.095 176.870 -0.696 0.000 1.005 151 L CA -2.158 52.389 54.840 -0.489 0.000 0.828 151 L CB 1.825 43.763 42.059 -0.201 0.000 1.227 151 L HN 0.533 nan 8.230 nan 0.000 0.415 152 P HA 0.145 nan 4.420 nan 0.000 0.278 152 P C -0.608 176.620 177.300 -0.120 0.000 1.238 152 P CA -0.318 62.530 63.100 -0.419 0.000 0.794 152 P CB 1.338 32.905 31.700 -0.221 0.000 0.955 153 T N 3.293 117.853 114.554 0.010 0.000 2.733 153 T HA 0.303 4.653 4.350 -0.000 0.000 0.294 153 T C 0.038 174.777 174.700 0.064 0.000 0.956 153 T CA -0.230 61.897 62.100 0.046 0.000 0.987 153 T CB 0.250 69.157 68.868 0.064 0.000 0.920 153 T HN 0.270 nan 8.240 nan 0.000 0.470 154 K N 3.278 123.724 120.400 0.077 0.000 2.328 154 K HA 0.603 4.923 4.320 -0.000 0.000 0.246 154 K C -2.276 174.396 176.600 0.120 0.000 0.955 154 K CA -1.948 54.390 56.287 0.084 0.000 0.817 154 K CB 1.032 33.579 32.500 0.078 0.000 1.208 154 K HN 0.326 nan 8.250 nan 0.000 0.432 155 P HA 0.104 nan 4.420 nan 0.000 0.270 155 P C -1.005 176.365 177.300 0.116 0.000 1.223 155 P CA -0.146 62.959 63.100 0.007 0.000 0.785 155 P CB 0.240 31.914 31.700 -0.043 0.000 0.923 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574