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 1dwk_1_I 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 0.010 0.000 1.214 3 Q N 4.648 124.454 119.800 0.010 0.000 2.372 3 Q HA 0.669 4.988 4.340 -0.035 0.000 0.273 3 Q C -1.190 174.815 176.000 0.007 0.000 1.078 3 Q CA -0.757 55.051 55.803 0.007 0.000 0.806 3 Q CB 2.425 31.167 28.738 0.007 0.000 1.332 3 Q HN 0.699 nan 8.270 nan 0.000 0.435 4 S N 0.909 116.612 115.700 0.005 0.000 2.570 4 S HA 0.621 5.070 4.470 -0.035 0.000 0.286 4 S C -0.490 174.111 174.600 0.001 0.000 1.099 4 S CA -0.863 57.339 58.200 0.003 0.000 0.913 4 S CB 2.384 65.586 63.200 0.003 0.000 1.085 4 S HN 0.377 nan 8.310 nan 0.000 0.480 5 Q N 0.876 120.676 119.800 -0.001 0.000 2.205 5 Q HA 0.518 4.837 4.340 -0.035 0.000 0.249 5 Q C 0.565 176.562 176.000 -0.004 0.000 0.948 5 Q CA -0.526 55.275 55.803 -0.003 0.000 0.895 5 Q CB 1.690 30.424 28.738 -0.005 0.000 1.249 5 Q HN 0.932 nan 8.270 nan 0.000 0.458 6 I N -2.654 117.913 120.570 -0.005 0.000 4.442 6 I HA 0.350 4.499 4.170 -0.035 0.000 0.331 6 I C 0.020 176.134 176.117 -0.006 0.000 1.364 6 I CA -0.292 61.005 61.300 -0.005 0.000 1.207 6 I CB 0.715 38.712 38.000 -0.004 0.000 1.298 6 I HN 0.220 nan 8.210 nan 0.000 0.463 7 N N 2.532 121.228 118.700 -0.006 0.000 2.524 7 N HA 0.277 4.996 4.740 -0.035 0.000 0.261 7 N C 0.942 176.447 175.510 -0.008 0.000 0.998 7 N CA -0.748 52.298 53.050 -0.006 0.000 0.915 7 N CB 1.403 39.887 38.487 -0.005 0.000 1.187 7 N HN 0.329 nan 8.380 nan 0.000 0.507 8 R N 2.783 123.277 120.500 -0.010 0.000 2.193 8 R HA -0.032 4.287 4.340 -0.035 0.000 0.229 8 R C 0.294 176.587 176.300 -0.011 0.000 1.110 8 R CA 0.897 56.990 56.100 -0.012 0.000 0.988 8 R CB -0.260 30.032 30.300 -0.015 0.000 0.871 8 R HN 0.342 nan 8.270 nan 0.000 0.458 9 N N 1.245 119.940 118.700 -0.008 0.000 2.289 9 N HA -0.104 4.615 4.740 -0.035 0.000 0.184 9 N C 1.624 177.131 175.510 -0.005 0.000 1.016 9 N CA 1.041 54.087 53.050 -0.006 0.000 0.872 9 N CB -0.101 38.383 38.487 -0.005 0.000 0.973 9 N HN 0.239 nan 8.380 nan 0.000 0.433 10 I N 1.235 121.802 120.570 -0.005 0.000 2.127 10 I HA -0.197 3.952 4.170 -0.035 0.000 0.241 10 I C 2.197 178.311 176.117 -0.005 0.000 1.075 10 I CA 1.197 62.494 61.300 -0.004 0.000 1.334 10 I CB -0.881 37.117 38.000 -0.004 0.000 1.040 10 I HN 0.092 nan 8.210 nan 0.000 0.405 11 R N 0.454 120.949 120.500 -0.008 0.000 2.115 11 R HA 0.019 4.338 4.340 -0.035 0.000 0.226 11 R C 2.302 178.597 176.300 -0.009 0.000 1.100 11 R CA 0.728 56.822 56.100 -0.010 0.000 0.980 11 R CB -0.577 29.713 30.300 -0.016 0.000 0.875 11 R HN 0.405 nan 8.270 nan 0.000 0.445 12 L N 0.503 121.720 121.223 -0.009 0.000 2.093 12 L HA -0.152 4.167 4.340 -0.035 0.000 0.208 12 L C 1.740 178.610 176.870 -0.001 0.000 1.085 12 L CA 1.078 55.913 54.840 -0.007 0.000 0.755 12 L CB -0.426 41.628 42.059 -0.009 0.000 0.904 12 L HN 0.030 nan 8.230 nan 0.000 0.435 13 D N 0.216 120.615 120.400 -0.001 0.000 2.117 13 D HA -0.177 4.442 4.640 -0.035 0.000 0.197 13 D C 2.070 178.372 176.300 0.004 0.000 0.987 13 D CA 1.015 55.016 54.000 0.002 0.000 0.829 13 D CB -0.120 40.680 40.800 0.000 0.000 0.961 13 D HN 0.120 nan 8.370 nan 0.000 0.460 14 L N 1.044 122.269 121.223 0.003 0.000 2.042 14 L HA -0.120 4.199 4.340 -0.035 0.000 0.210 14 L C 2.109 178.985 176.870 0.010 0.000 1.076 14 L CA 1.915 56.758 54.840 0.005 0.000 0.749 14 L CB -0.844 41.217 42.059 0.003 0.000 0.893 14 L HN -0.019 nan 8.230 nan 0.000 0.432 15 A N -0.636 122.190 122.820 0.010 0.000 1.917 15 A HA -0.256 4.043 4.320 -0.035 0.000 0.219 15 A C 1.996 179.597 177.584 0.029 0.000 1.182 15 A CA 2.058 54.109 52.037 0.022 0.000 0.633 15 A CB -0.923 18.086 19.000 0.015 0.000 0.819 15 A HN 0.585 nan 8.150 nan 0.000 0.448 16 D N -0.005 120.407 120.400 0.019 0.000 2.144 16 D HA -0.038 4.580 4.640 -0.035 0.000 0.199 16 D C 2.209 178.518 176.300 0.016 0.000 0.984 16 D CA 1.477 55.489 54.000 0.019 0.000 0.834 16 D CB -0.462 40.346 40.800 0.013 0.000 0.955 16 D HN 0.454 nan 8.370 nan 0.000 0.465 17 A N 0.795 123.622 122.820 0.012 0.000 1.898 17 A HA -0.105 4.194 4.320 -0.035 0.000 0.216 17 A C 2.374 179.962 177.584 0.007 0.000 1.181 17 A CA 0.684 52.726 52.037 0.007 0.000 0.620 17 A CB -0.668 18.335 19.000 0.005 0.000 0.819 17 A HN 0.159 nan 8.150 nan 0.000 0.442 18 I N -0.192 120.387 120.570 0.014 0.000 2.163 18 I HA -0.285 3.864 4.170 -0.035 0.000 0.243 18 I C 2.320 178.443 176.117 0.009 0.000 1.085 18 I CA 1.276 62.585 61.300 0.016 0.000 1.347 18 I CB -0.280 37.741 38.000 0.036 0.000 1.044 18 I HN 0.307 nan 8.210 nan 0.000 0.408 19 L N -0.374 120.864 121.223 0.025 0.000 2.141 19 L HA -0.209 4.110 4.340 -0.035 0.000 0.209 19 L C 2.505 179.370 176.870 -0.009 0.000 1.094 19 L CA 0.737 55.588 54.840 0.018 0.000 0.763 19 L CB -0.484 41.608 42.059 0.055 0.000 0.908 19 L HN 0.296 nan 8.230 nan 0.000 0.437 20 L N -0.678 120.543 121.223 -0.002 0.000 2.056 20 L HA -0.168 4.151 4.340 -0.035 0.000 0.207 20 L C 2.758 179.616 176.870 -0.019 0.000 1.078 20 L CA 1.880 56.714 54.840 -0.009 0.000 0.749 20 L CB -0.555 41.502 42.059 -0.003 0.000 0.901 20 L HN 0.169 nan 8.230 nan 0.000 0.433 21 S N -0.544 115.145 115.700 -0.019 0.000 2.359 21 S HA -0.314 4.135 4.470 -0.035 0.000 0.224 21 S C 2.246 176.820 174.600 -0.043 0.000 1.035 21 S CA 1.915 60.100 58.200 -0.025 0.000 1.018 21 S CB -0.428 62.760 63.200 -0.019 0.000 0.876 21 S HN 0.541 nan 8.310 nan 0.000 0.448 22 K N 0.512 120.874 120.400 -0.064 0.000 2.074 22 K HA -0.113 4.186 4.320 -0.035 0.000 0.209 22 K C 2.145 178.684 176.600 -0.102 0.000 1.048 22 K CA 1.452 57.672 56.287 -0.111 0.000 0.926 22 K CB -0.587 31.801 32.500 -0.186 0.000 0.713 22 K HN 0.434 nan 8.250 nan 0.000 0.444 23 A N 1.143 123.918 122.820 -0.075 0.000 1.930 23 A HA -0.128 4.171 4.320 -0.035 0.000 0.217 23 A C 1.864 179.423 177.584 -0.042 0.000 1.175 23 A CA 1.517 53.520 52.037 -0.057 0.000 0.627 23 A CB -0.300 18.679 19.000 -0.035 0.000 0.815 23 A HN 0.328 nan 8.150 nan 0.000 0.443 24 K N -0.063 120.316 120.400 -0.035 0.000 2.097 24 K HA -0.120 4.179 4.320 -0.035 0.000 0.206 24 K C 1.678 178.260 176.600 -0.030 0.000 1.049 24 K CA 1.626 57.897 56.287 -0.027 0.000 0.933 24 K CB -0.123 32.364 32.500 -0.021 0.000 0.717 24 K HN 0.402 nan 8.250 nan 0.000 0.442 25 K N 0.445 120.822 120.400 -0.039 0.000 2.426 25 K HA -0.054 4.244 4.320 -0.035 0.000 0.193 25 K C -0.168 176.405 176.600 -0.045 0.000 1.028 25 K CA 0.356 56.619 56.287 -0.039 0.000 1.047 25 K CB 0.209 32.683 32.500 -0.043 0.000 0.821 25 K HN 0.032 nan 8.250 nan 0.000 0.513 26 D N 1.024 121.392 120.400 -0.053 0.000 2.699 26 D HA -0.164 4.455 4.640 -0.035 0.000 0.239 26 D C -1.023 175.235 176.300 -0.069 0.000 1.136 26 D CA 0.534 54.501 54.000 -0.055 0.000 0.668 26 D CB -1.104 39.675 40.800 -0.036 0.000 1.060 26 D HN 0.130 nan 8.370 nan 0.000 0.429 27 L N -0.053 121.109 121.223 -0.102 0.000 2.375 27 L HA 0.551 4.870 4.340 -0.035 0.000 0.268 27 L C 1.159 177.919 176.870 -0.184 0.000 1.058 27 L CA -0.622 54.145 54.840 -0.122 0.000 0.803 27 L CB 1.585 43.566 42.059 -0.131 0.000 1.212 27 L HN 0.213 nan 8.230 nan 0.000 0.451 28 S N -0.581 115.026 115.700 -0.154 0.000 2.638 28 S HA 0.431 4.880 4.470 -0.035 0.000 0.298 28 S C 0.614 175.093 174.600 -0.202 0.000 1.111 28 S CA -0.680 57.422 58.200 -0.164 0.000 1.027 28 S CB 1.098 64.278 63.200 -0.034 0.000 1.064 28 S HN 0.394 nan 8.310 nan 0.000 0.525 29 F N 0.962 120.915 119.950 0.005 0.000 2.171 29 F HA 0.057 4.559 4.527 -0.042 0.000 0.300 29 F C 2.774 178.579 175.800 0.009 0.000 1.090 29 F CA 1.364 59.367 58.000 0.005 0.000 1.293 29 F CB -0.998 38.003 39.000 0.002 0.000 1.013 29 F HN 0.789 nan 8.300 nan 0.000 0.486 30 A N 0.330 123.252 122.820 0.171 0.000 1.933 30 A HA -0.221 4.078 4.320 -0.035 0.000 0.218 30 A C 2.201 179.824 177.584 0.065 0.000 1.175 30 A CA 1.794 53.894 52.037 0.104 0.000 0.628 30 A CB -0.862 18.184 19.000 0.076 0.000 0.814 30 A HN 0.552 nan 8.150 nan 0.000 0.444 31 E N -0.186 120.036 120.200 0.036 0.000 2.158 31 E HA -0.092 4.237 4.350 -0.035 0.000 0.191 31 E C 1.774 178.386 176.600 0.020 0.000 0.982 31 E CA 0.970 57.380 56.400 0.017 0.000 0.823 31 E CB -0.389 29.308 29.700 -0.004 0.000 0.766 31 E HN 0.595 nan 8.360 nan 0.000 0.468 32 I N 1.756 122.339 120.570 0.022 0.000 2.286 32 I HA -0.214 3.934 4.170 -0.035 0.000 0.248 32 I C 2.580 178.734 176.117 0.061 0.000 1.115 32 I CA 1.296 62.616 61.300 0.033 0.000 1.392 32 I CB -0.177 37.844 38.000 0.035 0.000 1.065 32 I HN 0.242 nan 8.210 nan 0.000 0.418 33 A N -0.513 122.358 122.820 0.084 0.000 2.072 33 A HA -0.113 4.186 4.320 -0.035 0.000 0.216 33 A C 0.933 178.552 177.584 0.059 0.000 1.156 33 A CA 0.208 52.295 52.037 0.084 0.000 0.701 33 A CB -0.541 18.519 19.000 0.100 0.000 0.816 33 A HN 0.389 nan 8.150 nan 0.000 0.458 34 D N -1.189 119.240 120.400 0.047 0.000 2.493 34 D HA 0.346 4.965 4.640 -0.035 0.000 0.240 34 D C 1.299 177.616 176.300 0.028 0.000 1.142 34 D CA 1.792 55.812 54.000 0.033 0.000 0.872 34 D CB 0.174 40.989 40.800 0.026 0.000 1.173 34 D HN 0.520 nan 8.370 nan 0.000 0.467 35 G N 2.303 111.117 108.800 0.023 0.000 2.217 35 G HA2 -0.335 3.604 3.960 -0.035 0.000 0.246 35 G HA3 -0.335 3.604 3.960 -0.035 0.000 0.246 35 G C 1.120 176.033 174.900 0.022 0.000 0.990 35 G CA 0.825 45.937 45.100 0.019 0.000 0.627 35 G HN 0.780 nan 8.290 nan 0.000 0.522 36 T N -1.860 112.712 114.554 0.031 0.000 3.067 36 T HA 0.416 4.744 4.350 -0.035 0.000 0.257 36 T C 2.558 177.272 174.700 0.023 0.000 1.105 36 T CA 1.752 63.873 62.100 0.035 0.000 1.104 36 T CB 0.195 69.098 68.868 0.058 0.000 0.925 36 T HN 2.214 nan 8.240 nan 0.000 0.498 37 G N 1.230 110.040 108.800 0.016 0.000 2.184 37 G HA2 -0.204 3.735 3.960 -0.035 0.000 0.264 37 G HA3 -0.204 3.735 3.960 -0.035 0.000 0.264 37 G C -0.097 174.799 174.900 -0.006 0.000 0.975 37 G CA 0.395 45.496 45.100 0.002 0.000 0.642 37 G HN 0.643 nan 8.290 nan 0.000 0.536 38 L N 0.204 121.438 121.223 0.018 0.000 2.330 38 L HA 0.810 5.129 4.340 -0.035 0.000 0.271 38 L C 0.961 177.867 176.870 0.059 0.000 1.013 38 L CA -0.817 54.036 54.840 0.022 0.000 0.816 38 L CB 1.843 43.945 42.059 0.073 0.000 1.287 38 L HN 0.245 nan 8.230 nan 0.000 0.435 39 A N 0.965 123.820 122.820 0.057 0.000 2.498 39 A HA 0.106 4.405 4.320 -0.035 0.000 0.239 39 A C 1.209 178.855 177.584 0.103 0.000 1.068 39 A CA -0.047 52.029 52.037 0.066 0.000 0.766 39 A CB 0.127 19.157 19.000 0.050 0.000 1.003 39 A HN 0.973 nan 8.150 nan 0.000 0.497 40 E N 2.352 122.594 120.200 0.070 0.000 2.160 40 E HA -0.188 4.141 4.350 -0.035 0.000 0.195 40 E C 1.665 178.285 176.600 0.033 0.000 0.991 40 E CA 1.469 57.910 56.400 0.068 0.000 0.810 40 E CB -0.322 29.416 29.700 0.063 0.000 0.742 40 E HN 0.669 nan 8.360 nan 0.000 0.466 41 A N 0.796 123.632 122.820 0.027 0.000 1.930 41 A HA -0.086 4.213 4.320 -0.035 0.000 0.217 41 A C 1.956 179.544 177.584 0.006 0.000 1.175 41 A CA 1.096 53.125 52.037 -0.014 0.000 0.627 41 A CB -0.761 18.236 19.000 -0.005 0.000 0.815 41 A HN 0.420 nan 8.150 nan 0.000 0.443 42 F N 0.467 120.396 119.950 -0.036 0.000 2.113 42 F HA -0.116 4.413 4.527 0.005 0.000 0.297 42 F C 2.265 178.055 175.800 -0.016 0.000 1.103 42 F CA 1.936 59.923 58.000 -0.021 0.000 1.248 42 F CB -0.194 38.797 39.000 -0.014 0.000 0.999 42 F HN 0.024 nan 8.300 nan 0.000 0.475 43 V N -0.238 119.738 119.914 0.104 0.000 2.343 43 V HA -0.302 3.797 4.120 -0.035 0.000 0.247 43 V C 2.295 178.358 176.094 -0.051 0.000 1.051 43 V CA 2.356 64.683 62.300 0.045 0.000 1.036 43 V CB -1.126 30.772 31.823 0.125 0.000 0.654 43 V HN 0.421 nan 8.190 nan 0.000 0.451 44 T N 0.560 115.073 114.554 -0.069 0.000 2.684 44 T HA -0.194 4.134 4.350 -0.035 0.000 0.267 44 T C 2.092 176.660 174.700 -0.220 0.000 1.036 44 T CA 1.735 63.727 62.100 -0.181 0.000 1.148 44 T CB -0.496 68.130 68.868 -0.404 0.000 0.863 44 T HN 0.574 nan 8.240 nan 0.000 0.436 45 A N 1.462 124.134 122.820 -0.247 0.000 1.940 45 A HA 0.075 4.374 4.320 -0.035 0.000 0.219 45 A C 2.640 180.071 177.584 -0.256 0.000 1.176 45 A CA 1.983 53.867 52.037 -0.254 0.000 0.631 45 A CB -1.123 17.712 19.000 -0.275 0.000 0.814 45 A HN 0.525 nan 8.150 nan 0.000 0.446 46 A N -0.139 122.486 122.820 -0.326 0.000 1.877 46 A HA -0.054 4.245 4.320 -0.035 0.000 0.216 46 A C 2.143 179.660 177.584 -0.110 0.000 1.186 46 A CA 1.485 53.376 52.037 -0.242 0.000 0.620 46 A CB -0.659 18.202 19.000 -0.233 0.000 0.822 46 A HN 0.488 nan 8.150 nan 0.000 0.443 47 L N -0.710 120.477 121.223 -0.061 0.000 2.079 47 L HA -0.160 4.159 4.340 -0.035 0.000 0.210 47 L C 1.840 178.709 176.870 -0.003 0.000 1.081 47 L CA 0.955 55.800 54.840 0.009 0.000 0.752 47 L CB -0.503 41.618 42.059 0.104 0.000 0.896 47 L HN 0.351 nan 8.230 nan 0.000 0.433 48 L N -0.381 120.814 121.223 -0.047 0.000 2.627 48 L HA 0.184 4.503 4.340 -0.035 0.000 0.232 48 L C 1.315 178.150 176.870 -0.059 0.000 1.150 48 L CA 0.465 55.275 54.840 -0.050 0.000 0.917 48 L CB -0.327 41.678 42.059 -0.089 0.000 1.104 48 L HN 0.489 nan 8.230 nan 0.000 0.445 49 G N -0.274 108.487 108.800 -0.065 0.000 2.157 49 G HA2 -0.224 3.715 3.960 -0.035 0.000 0.239 49 G HA3 -0.224 3.715 3.960 -0.035 0.000 0.239 49 G C 0.705 175.561 174.900 -0.073 0.000 0.982 49 G CA -0.089 44.977 45.100 -0.057 0.000 0.650 49 G HN 0.355 nan 8.290 nan 0.000 0.527 50 Q N -0.690 119.045 119.800 -0.109 0.000 2.189 50 Q HA 0.275 4.594 4.340 -0.035 0.000 0.223 50 Q C 0.722 176.635 176.000 -0.146 0.000 0.828 50 Q CA 0.579 56.316 55.803 -0.110 0.000 0.967 50 Q CB 0.927 29.598 28.738 -0.110 0.000 1.139 50 Q HN 0.643 nan 8.270 nan 0.000 0.497 51 Q N -0.466 119.208 119.800 -0.209 0.000 2.553 51 Q HA 0.741 5.060 4.340 -0.035 0.000 0.293 51 Q C -1.280 174.626 176.000 -0.157 0.000 1.038 51 Q CA -0.711 54.936 55.803 -0.261 0.000 0.777 51 Q CB 2.039 30.323 28.738 -0.756 0.000 1.487 51 Q HN 0.053 nan 8.270 nan 0.000 0.426 52 A N 1.143 123.940 122.820 -0.039 0.000 2.317 52 A HA 0.729 5.028 4.320 -0.035 0.000 0.327 52 A C -0.668 176.987 177.584 0.118 0.000 1.178 52 A CA -0.529 51.528 52.037 0.032 0.000 0.817 52 A CB 0.569 19.608 19.000 0.065 0.000 1.189 52 A HN 0.553 nan 8.150 nan 0.000 0.489 53 L N 2.923 124.199 121.223 0.089 0.000 2.334 53 L HA 0.358 4.677 4.340 -0.035 0.000 0.277 53 L C -2.024 174.914 176.870 0.114 0.000 1.075 53 L CA -1.930 53.001 54.840 0.152 0.000 0.804 53 L CB 1.409 43.527 42.059 0.097 0.000 1.174 53 L HN 0.473 nan 8.230 nan 0.000 0.438 54 P HA 0.003 nan 4.420 nan 0.000 0.269 54 P C 0.084 177.414 177.300 0.050 0.000 1.217 54 P CA -0.073 63.065 63.100 0.063 0.000 0.783 54 P CB 0.715 32.442 31.700 0.044 0.000 0.898 55 A N 1.739 124.580 122.820 0.034 0.000 1.908 55 A HA -0.217 4.082 4.320 -0.035 0.000 0.218 55 A C 1.706 179.306 177.584 0.026 0.000 1.181 55 A CA 1.976 54.030 52.037 0.028 0.000 0.627 55 A CB -1.253 17.758 19.000 0.020 0.000 0.818 55 A HN 0.489 nan 8.150 nan 0.000 0.445 56 D N -0.010 120.404 120.400 0.024 0.000 2.117 56 D HA -0.028 4.591 4.640 -0.035 0.000 0.197 56 D C 2.209 178.526 176.300 0.028 0.000 0.987 56 D CA 1.536 55.548 54.000 0.022 0.000 0.829 56 D CB -0.426 40.384 40.800 0.017 0.000 0.961 56 D HN 0.427 nan 8.370 nan 0.000 0.460 57 A N 0.829 123.672 122.820 0.039 0.000 1.930 57 A HA 0.027 4.326 4.320 -0.035 0.000 0.217 57 A C 2.275 179.889 177.584 0.049 0.000 1.175 57 A CA 1.894 53.961 52.037 0.051 0.000 0.627 57 A CB -0.588 18.458 19.000 0.076 0.000 0.815 57 A HN 0.221 nan 8.150 nan 0.000 0.443 58 A N -0.088 122.759 122.820 0.046 0.000 1.902 58 A HA -0.154 4.145 4.320 -0.035 0.000 0.217 58 A C 2.255 179.856 177.584 0.028 0.000 1.181 58 A CA 1.493 53.553 52.037 0.037 0.000 0.623 58 A CB -0.431 18.589 19.000 0.034 0.000 0.818 58 A HN 0.535 nan 8.150 nan 0.000 0.443 59 R N -0.688 119.826 120.500 0.024 0.000 2.092 59 R HA 0.028 4.347 4.340 -0.035 0.000 0.231 59 R C 2.050 178.361 176.300 0.018 0.000 1.119 59 R CA 1.196 57.307 56.100 0.018 0.000 0.970 59 R CB -0.450 29.860 30.300 0.015 0.000 0.864 59 R HN 0.505 nan 8.270 nan 0.000 0.440 60 L N 0.460 121.696 121.223 0.022 0.000 2.017 60 L HA -0.161 4.158 4.340 -0.035 0.000 0.208 60 L C 2.553 179.436 176.870 0.022 0.000 1.073 60 L CA 1.226 56.079 54.840 0.021 0.000 0.745 60 L CB -0.640 41.434 42.059 0.024 0.000 0.894 60 L HN 0.147 nan 8.230 nan 0.000 0.432 61 V N -2.776 117.155 119.914 0.029 0.000 2.667 61 V HA 0.016 4.115 4.120 -0.035 0.000 0.252 61 V C 2.242 178.347 176.094 0.019 0.000 1.065 61 V CA 1.553 63.870 62.300 0.028 0.000 1.083 61 V CB -1.293 30.555 31.823 0.041 0.000 0.692 61 V HN 0.368 nan 8.190 nan 0.000 0.468 62 G N 0.084 108.895 108.800 0.018 0.000 2.408 62 G HA2 -0.094 3.845 3.960 -0.035 0.000 0.217 62 G HA3 -0.094 3.845 3.960 -0.035 0.000 0.217 62 G C 1.710 176.614 174.900 0.007 0.000 1.150 62 G CA 1.074 46.181 45.100 0.012 0.000 0.776 62 G HN 0.857 nan 8.290 nan 0.000 0.542 63 A N 1.012 123.836 122.820 0.008 0.000 1.898 63 A HA 0.023 4.322 4.320 -0.035 0.000 0.216 63 A C 2.304 179.888 177.584 0.000 0.000 1.181 63 A CA 1.822 53.861 52.037 0.004 0.000 0.620 63 A CB -0.303 18.700 19.000 0.005 0.000 0.819 63 A HN 0.367 nan 8.150 nan 0.000 0.442 64 K N -0.553 119.848 120.400 0.001 0.000 2.097 64 K HA -0.004 4.295 4.320 -0.035 0.000 0.206 64 K C 1.303 177.896 176.600 -0.013 0.000 1.049 64 K CA 1.232 57.515 56.287 -0.006 0.000 0.933 64 K CB -0.276 32.221 32.500 -0.006 0.000 0.717 64 K HN 0.438 nan 8.250 nan 0.000 0.442 65 L N 0.628 121.845 121.223 -0.010 0.000 2.607 65 L HA 0.050 4.369 4.340 -0.035 0.000 0.228 65 L C -0.193 176.670 176.870 -0.010 0.000 1.123 65 L CA -0.160 54.671 54.840 -0.015 0.000 0.890 65 L CB -0.056 41.997 42.059 -0.010 0.000 1.103 65 L HN 0.180 nan 8.230 nan 0.000 0.468 66 D N 1.267 121.664 120.400 -0.006 0.000 2.697 66 D HA -0.199 4.420 4.640 -0.035 0.000 0.238 66 D C -0.178 176.121 176.300 -0.002 0.000 1.152 66 D CA 0.629 54.626 54.000 -0.004 0.000 0.666 66 D CB -0.807 39.989 40.800 -0.007 0.000 1.037 66 D HN 0.146 nan 8.370 nan 0.000 0.423 67 L N 0.681 121.904 121.223 0.001 0.000 2.418 67 L HA 0.294 4.612 4.340 -0.035 0.000 0.265 67 L C 1.324 178.196 176.870 0.003 0.000 1.143 67 L CA -0.756 54.085 54.840 0.002 0.000 0.809 67 L CB 0.638 42.700 42.059 0.006 0.000 1.124 67 L HN 0.165 nan 8.230 nan 0.000 0.456 68 D N 0.389 120.791 120.400 0.003 0.000 2.411 68 D HA 0.031 4.649 4.640 -0.035 0.000 0.251 68 D C 0.594 176.897 176.300 0.004 0.000 1.201 68 D CA -0.448 53.554 54.000 0.003 0.000 0.996 68 D CB 0.705 41.506 40.800 0.002 0.000 1.101 68 D HN 0.333 nan 8.370 nan 0.000 0.504 69 E N -0.277 119.925 120.200 0.004 0.000 2.106 69 E HA -0.123 4.206 4.350 -0.035 0.000 0.192 69 E C 1.297 177.900 176.600 0.005 0.000 0.984 69 E CA 0.931 57.334 56.400 0.005 0.000 0.806 69 E CB -0.250 29.452 29.700 0.004 0.000 0.750 69 E HN 0.503 nan 8.360 nan 0.000 0.458 70 D N 0.288 120.690 120.400 0.004 0.000 2.123 70 D HA -0.086 4.533 4.640 -0.035 0.000 0.196 70 D C 2.007 178.310 176.300 0.005 0.000 0.992 70 D CA 1.095 55.097 54.000 0.004 0.000 0.833 70 D CB -0.139 40.663 40.800 0.003 0.000 0.954 70 D HN -0.027 nan 8.370 nan 0.000 0.455 71 S N -0.245 115.458 115.700 0.005 0.000 2.355 71 S HA -0.046 4.402 4.470 -0.035 0.000 0.222 71 S C 2.126 176.730 174.600 0.008 0.000 1.031 71 S CA 0.402 58.605 58.200 0.006 0.000 0.993 71 S CB -0.137 63.066 63.200 0.005 0.000 0.859 71 S HN 0.252 nan 8.310 nan 0.000 0.453 72 I N 1.101 121.676 120.570 0.009 0.000 2.208 72 I HA -0.196 3.953 4.170 -0.035 0.000 0.245 72 I C 2.276 178.400 176.117 0.012 0.000 1.097 72 I CA 0.847 62.154 61.300 0.011 0.000 1.363 72 I CB -0.269 37.738 38.000 0.011 0.000 1.051 72 I HN 0.230 nan 8.210 nan 0.000 0.413 73 L N 0.511 121.740 121.223 0.010 0.000 2.056 73 L HA -0.165 4.154 4.340 -0.035 0.000 0.207 73 L C 2.271 179.146 176.870 0.009 0.000 1.078 73 L CA 1.741 56.587 54.840 0.010 0.000 0.749 73 L CB -0.404 41.659 42.059 0.007 0.000 0.901 73 L HN 0.135 nan 8.230 nan 0.000 0.433 74 L N -1.259 119.968 121.223 0.007 0.000 2.131 74 L HA -0.235 4.084 4.340 -0.035 0.000 0.210 74 L C 2.388 179.261 176.870 0.004 0.000 1.092 74 L CA 1.063 55.905 54.840 0.004 0.000 0.759 74 L CB -0.443 41.617 42.059 0.002 0.000 0.903 74 L HN 0.310 nan 8.230 nan 0.000 0.435 75 L N -0.964 120.263 121.223 0.007 0.000 2.275 75 L HA -0.135 4.184 4.340 -0.035 0.000 0.215 75 L C 1.308 178.186 176.870 0.013 0.000 1.119 75 L CA 0.559 55.402 54.840 0.006 0.000 0.790 75 L CB -0.263 41.803 42.059 0.012 0.000 0.919 75 L HN 0.379 nan 8.230 nan 0.000 0.443 79 P HA 0.210 nan 4.420 nan 0.000 0.278 79 P C -1.029 176.262 177.300 -0.014 0.000 1.258 79 P CA -0.573 62.518 63.100 -0.016 0.000 0.811 79 P CB 1.522 33.204 31.700 -0.030 0.000 1.063 80 L N 2.878 124.092 121.223 -0.015 0.000 2.334 80 L HA 0.228 4.547 4.340 -0.035 0.000 0.286 80 L C 0.494 177.352 176.870 -0.021 0.000 1.108 80 L CA -0.132 54.699 54.840 -0.015 0.000 0.875 80 L CB -0.948 41.104 42.059 -0.012 0.000 1.246 80 L HN 0.390 nan 8.230 nan 0.000 0.439 81 R N 3.163 123.648 120.500 -0.024 0.000 2.615 81 R HA 0.620 4.939 4.340 -0.035 0.000 0.270 81 R C 0.062 176.344 176.300 -0.030 0.000 1.081 81 R CA 0.059 56.140 56.100 -0.031 0.000 1.154 81 R CB 0.895 31.175 30.300 -0.034 0.000 1.063 81 R HN 0.853 nan 8.270 nan 0.000 0.519 82 G N 0.293 109.072 108.800 -0.035 0.000 2.486 82 G HA2 -0.102 3.837 3.960 -0.035 0.000 0.220 82 G HA3 -0.102 3.837 3.960 -0.035 0.000 0.220 82 G C 0.144 175.025 174.900 -0.031 0.000 1.313 82 G CA -0.466 44.615 45.100 -0.031 0.000 1.187 82 G HN 0.839 nan 8.290 nan 0.000 0.599 83 C N 1.244 120.522 119.300 -0.037 0.000 2.673 83 C HA 0.577 5.016 4.460 -0.035 0.000 0.264 83 C C 1.280 176.254 174.990 -0.026 0.000 1.304 83 C CA -0.481 58.515 59.018 -0.036 0.000 1.727 83 C CB -1.252 26.459 27.740 -0.048 0.000 1.932 83 C HN 0.582 nan 8.230 nan 0.000 0.563 84 I N 2.710 123.266 120.570 -0.024 0.000 2.395 84 I HA 0.173 4.322 4.170 -0.035 0.000 0.289 84 I C 1.345 177.450 176.117 -0.020 0.000 1.023 84 I CA 0.252 61.539 61.300 -0.020 0.000 1.350 84 I CB 0.855 38.841 38.000 -0.024 0.000 1.409 84 I HN 0.162 nan 8.210 nan 0.000 0.507 85 D N 3.824 124.214 120.400 -0.016 0.000 2.097 85 D HA -0.216 4.403 4.640 -0.035 0.000 0.195 85 D C 0.516 176.805 176.300 -0.018 0.000 0.989 85 D CA 1.626 55.618 54.000 -0.014 0.000 0.827 85 D CB 0.261 41.055 40.800 -0.011 0.000 0.966 85 D HN 0.563 nan 8.370 nan 0.000 0.456 86 D N -1.541 118.845 120.400 -0.023 0.000 2.586 86 D HA 0.251 4.870 4.640 -0.035 0.000 0.254 86 D C 0.086 176.363 176.300 -0.039 0.000 1.248 86 D CA -0.318 53.666 54.000 -0.025 0.000 0.843 86 D CB -0.104 40.683 40.800 -0.022 0.000 1.332 86 D HN 0.169 nan 8.370 nan 0.000 0.523 87 R N 0.214 120.690 120.500 -0.039 0.000 1.732 87 R HA -0.222 4.097 4.340 -0.035 0.000 0.091 87 R C 0.130 176.362 176.300 -0.113 0.000 0.933 87 R CA 1.674 57.744 56.100 -0.050 0.000 1.938 87 R CB -1.199 29.082 30.300 -0.032 0.000 0.530 87 R HN 0.338 nan 8.270 nan 0.000 0.704 88 I N 2.375 122.847 120.570 -0.163 0.000 2.354 88 I HA 0.313 4.462 4.170 -0.035 0.000 0.292 88 I C -2.083 173.940 176.117 -0.156 0.000 0.989 88 I CA -3.201 57.902 61.300 -0.328 0.000 1.188 88 I CB 0.680 38.484 38.000 -0.327 0.000 1.342 88 I HN -0.066 nan 8.210 nan 0.000 0.457 89 P HA 0.114 nan 4.420 nan 0.000 0.266 89 P C 0.959 178.311 177.300 0.087 0.000 1.195 89 P CA 0.079 63.197 63.100 0.029 0.000 0.768 89 P CB 0.511 32.269 31.700 0.096 0.000 0.838 90 T N -2.073 112.507 114.554 0.044 0.000 3.044 90 T HA 0.024 4.353 4.350 -0.035 0.000 0.255 90 T C 0.503 175.229 174.700 0.043 0.000 1.073 90 T CA 0.121 62.232 62.100 0.018 0.000 1.125 90 T CB -0.494 68.371 68.868 -0.006 0.000 0.908 90 T HN 0.325 nan 8.240 nan 0.000 0.480 91 D N 2.588 123.033 120.400 0.075 0.000 2.390 91 D HA 0.242 4.861 4.640 -0.035 0.000 0.249 91 D C -1.564 174.816 176.300 0.133 0.000 1.144 91 D CA -2.029 52.020 54.000 0.082 0.000 0.880 91 D CB 1.470 42.317 40.800 0.079 0.000 1.182 91 D HN -0.051 nan 8.370 nan 0.000 0.451 92 P HA -0.084 nan 4.420 nan 0.000 0.216 92 P C 0.111 177.515 177.300 0.173 0.000 1.150 92 P CA 0.974 64.156 63.100 0.137 0.000 0.837 92 P CB 0.064 31.809 31.700 0.075 0.000 0.786 96 R N 0.774 121.314 120.500 0.067 0.000 2.127 96 R HA -0.076 4.243 4.340 -0.035 0.000 0.238 96 R C 1.598 177.729 176.300 -0.281 0.000 1.134 96 R CA 1.888 57.911 56.100 -0.128 0.000 0.975 96 R CB -1.191 28.975 30.300 -0.223 0.000 0.865 96 R HN 0.424 nan 8.270 nan 0.000 0.447 97 F N -0.788 119.141 119.950 -0.035 0.000 2.186 97 F HA -0.172 4.339 4.527 -0.028 0.000 0.299 97 F C 2.337 178.093 175.800 -0.073 0.000 1.090 97 F CA 0.991 58.972 58.000 -0.032 0.000 1.307 97 F CB -0.797 38.202 39.000 -0.002 0.000 1.019 97 F HN 0.010 nan 8.300 nan 0.000 0.489 98 Y N 1.233 121.463 120.300 -0.117 0.000 2.181 98 Y HA -0.141 4.387 4.550 -0.036 0.000 0.288 98 Y C 1.603 177.314 175.900 -0.316 0.000 1.146 98 Y CA 1.220 59.171 58.100 -0.249 0.000 1.164 98 Y CB -0.540 37.680 38.460 -0.400 0.000 0.982 98 Y HN 0.112 nan 8.280 nan 0.000 0.515 102 Q N 0.174 119.758 119.800 -0.359 0.000 2.170 102 Q HA -0.017 4.302 4.340 -0.035 0.000 0.203 102 Q C 1.927 177.816 176.000 -0.184 0.000 0.976 102 Q CA 2.126 57.764 55.803 -0.275 0.000 0.858 102 Q CB 0.061 28.642 28.738 -0.261 0.000 0.907 102 Q HN 0.511 nan 8.270 nan 0.000 0.433 103 V N -1.132 118.668 119.914 -0.191 0.000 2.426 103 V HA -0.142 3.957 4.120 -0.035 0.000 0.242 103 V C 1.160 177.008 176.094 -0.409 0.000 1.036 103 V CA 1.260 63.373 62.300 -0.311 0.000 1.044 103 V CB -0.318 31.274 31.823 -0.384 0.000 0.688 103 V HN 0.228 nan 8.190 nan 0.000 0.462 104 Y N 0.627 120.884 120.300 -0.072 0.000 2.467 104 Y HA 0.389 4.918 4.550 -0.036 0.000 0.250 104 Y C 2.158 178.025 175.900 -0.056 0.000 1.155 104 Y CA 0.135 58.203 58.100 -0.053 0.000 1.249 104 Y CB -0.238 38.196 38.460 -0.043 0.000 1.146 104 Y HN 0.185 nan 8.280 nan 0.000 0.524 105 G N 0.168 108.985 108.800 0.028 0.000 2.421 105 G HA2 -0.297 3.642 3.960 -0.035 0.000 0.216 105 G HA3 -0.297 3.642 3.960 -0.035 0.000 0.216 105 G C 1.780 176.684 174.900 0.006 0.000 1.171 105 G CA 1.823 46.924 45.100 0.000 0.000 0.775 105 G HN 0.421 nan 8.290 nan 0.000 0.543 106 T N -1.591 112.962 114.554 -0.001 0.000 2.904 106 T HA -0.068 4.261 4.350 -0.035 0.000 0.267 106 T C 2.308 177.023 174.700 0.026 0.000 1.059 106 T CA 1.878 63.983 62.100 0.008 0.000 1.137 106 T CB -0.618 68.251 68.868 0.001 0.000 0.879 106 T HN 0.160 nan 8.240 nan 0.000 0.467 107 T N 2.501 117.088 114.554 0.054 0.000 2.708 107 T HA 0.091 4.419 4.350 -0.035 0.000 0.266 107 T C 1.884 176.619 174.700 0.058 0.000 1.037 107 T CA 1.146 63.297 62.100 0.086 0.000 1.146 107 T CB -0.525 68.461 68.868 0.197 0.000 0.865 107 T HN 0.290 nan 8.240 nan 0.000 0.435 108 L N 0.756 122.011 121.223 0.053 0.000 2.046 108 L HA -0.118 4.201 4.340 -0.035 0.000 0.208 108 L C 2.709 179.545 176.870 -0.056 0.000 1.077 108 L CA 1.422 56.265 54.840 0.004 0.000 0.747 108 L CB -0.490 41.571 42.059 0.003 0.000 0.896 108 L HN 0.230 nan 8.230 nan 0.000 0.432 109 K N 0.440 120.798 120.400 -0.071 0.000 2.009 109 K HA -0.237 4.061 4.320 -0.035 0.000 0.210 109 K C 2.129 178.603 176.600 -0.210 0.000 1.049 109 K CA 1.639 57.816 56.287 -0.184 0.000 0.929 109 K CB -0.150 32.311 32.500 -0.065 0.000 0.714 109 K HN 0.269 nan 8.250 nan 0.000 0.440 110 A N 1.248 124.048 122.820 -0.032 0.000 1.902 110 A HA -0.108 4.191 4.320 -0.035 0.000 0.217 110 A C 2.150 179.752 177.584 0.030 0.000 1.181 110 A CA 1.348 53.409 52.037 0.040 0.000 0.623 110 A CB -0.533 18.498 19.000 0.053 0.000 0.818 110 A HN 0.348 nan 8.150 nan 0.000 0.443 111 L N -0.772 120.458 121.223 0.012 0.000 2.179 111 L HA -0.087 4.232 4.340 -0.035 0.000 0.208 111 L C 2.474 179.378 176.870 0.057 0.000 1.096 111 L CA 0.589 55.447 54.840 0.031 0.000 0.779 111 L CB -0.480 41.598 42.059 0.032 0.000 0.922 111 L HN 0.226 nan 8.230 nan 0.000 0.443 112 V N -0.498 119.424 119.914 0.014 0.000 2.343 112 V HA -0.301 3.798 4.120 -0.035 0.000 0.247 112 V C 2.559 178.719 176.094 0.110 0.000 1.051 112 V CA 1.678 64.027 62.300 0.081 0.000 1.036 112 V CB -0.708 31.041 31.823 -0.122 0.000 0.654 112 V HN 0.450 nan 8.190 nan 0.000 0.451 113 H N -0.263 118.872 119.070 0.109 0.000 2.389 113 H HA -0.127 4.408 4.556 -0.035 0.000 0.299 113 H C 2.323 177.679 175.328 0.047 0.000 1.081 113 H CA 1.803 57.903 56.048 0.088 0.000 1.345 113 H CB -0.146 29.659 29.762 0.072 0.000 1.393 113 H HN 0.585 nan 8.280 nan 0.000 0.520 114 E N 1.154 121.434 120.200 0.134 0.000 2.077 114 E HA -0.137 4.192 4.350 -0.035 0.000 0.193 114 E C 1.800 178.378 176.600 -0.037 0.000 0.989 114 E CA 1.132 57.560 56.400 0.046 0.000 0.800 114 E CB 0.218 29.934 29.700 0.027 0.000 0.746 114 E HN 0.352 nan 8.360 nan 0.000 0.452 115 K N -1.138 119.211 120.400 -0.084 0.000 2.137 115 K HA -0.012 4.287 4.320 -0.035 0.000 0.202 115 K C 1.554 177.803 176.600 -0.585 0.000 1.052 115 K CA 1.050 57.130 56.287 -0.345 0.000 0.961 115 K CB 0.121 32.333 32.500 -0.480 0.000 0.741 115 K HN 0.142 nan 8.250 nan 0.000 0.452 116 F N -0.613 119.170 119.950 -0.277 0.000 2.537 116 F HA 0.278 4.786 4.527 -0.033 0.000 0.277 116 F C 1.144 176.673 175.800 -0.450 0.000 1.013 116 F CA 0.407 58.040 58.000 -0.612 0.000 1.332 116 F CB 0.813 39.069 39.000 -1.239 0.000 1.108 116 F HN 0.115 nan 8.300 nan 0.000 0.679 117 G N -0.117 108.713 108.800 0.050 0.000 2.334 117 G HA2 -0.012 3.927 3.960 -0.035 0.000 0.315 117 G HA3 -0.012 3.927 3.960 -0.035 0.000 0.315 117 G C -1.828 173.323 174.900 0.417 0.000 1.284 117 G CA -0.941 44.295 45.100 0.226 0.000 0.985 117 G HN -0.015 nan 8.290 nan 0.000 0.504 118 D N 0.389 120.945 120.400 0.260 0.000 2.423 118 D HA 0.574 5.193 4.640 -0.035 0.000 0.238 118 D C 1.013 177.520 176.300 0.345 0.000 1.142 118 D CA 2.383 56.473 54.000 0.151 0.000 0.884 118 D CB 0.884 41.682 40.800 -0.003 0.000 1.199 118 D HN 1.934 nan 8.370 nan 0.000 0.438 119 G N 1.022 110.017 108.800 0.325 0.000 2.265 119 G HA2 0.097 4.036 3.960 -0.035 0.000 0.246 119 G HA3 0.097 4.036 3.960 -0.035 0.000 0.246 119 G C -0.803 174.254 174.900 0.263 0.000 1.299 119 G CA -0.210 45.025 45.100 0.225 0.000 1.117 119 G HN 0.903 nan 8.290 nan 0.000 0.485 120 I N -2.477 118.173 120.570 0.133 0.000 3.074 120 I HA 0.811 4.959 4.170 -0.035 0.000 0.310 120 I C -0.619 175.525 176.117 0.045 0.000 1.153 120 I CA -1.628 59.715 61.300 0.071 0.000 0.993 120 I CB 2.101 40.105 38.000 0.007 0.000 1.237 120 I HN 0.457 nan 8.210 nan 0.000 0.443 121 I N 2.546 123.096 120.570 -0.033 0.000 2.325 121 I HA 0.235 4.384 4.170 -0.035 0.000 0.291 121 I C 0.729 176.820 176.117 -0.044 0.000 1.019 121 I CA 0.095 61.353 61.300 -0.070 0.000 1.302 121 I CB 1.088 39.020 38.000 -0.113 0.000 1.401 121 I HN 0.732 nan 8.210 nan 0.000 0.485 122 S N 4.526 120.215 115.700 -0.017 0.000 2.562 122 S HA 0.316 4.765 4.470 -0.035 0.000 0.281 122 S C 0.936 175.505 174.600 -0.052 0.000 1.333 122 S CA -0.094 58.094 58.200 -0.019 0.000 1.052 122 S CB 0.734 63.946 63.200 0.019 0.000 0.884 122 S HN 0.738 nan 8.310 nan 0.000 0.506 123 A N 5.024 127.744 122.820 -0.167 0.000 2.423 123 A HA 0.334 4.633 4.320 -0.035 0.000 0.246 123 A C 1.086 178.575 177.584 -0.158 0.000 1.278 123 A CA -0.214 51.581 52.037 -0.404 0.000 0.903 123 A CB -0.179 18.581 19.000 -0.401 0.000 0.997 123 A HN 0.758 nan 8.150 nan 0.000 0.510 124 I N -1.134 119.443 120.570 0.011 0.000 3.570 124 I HA 0.096 4.245 4.170 -0.035 0.000 0.270 124 I C 0.345 176.540 176.117 0.130 0.000 1.162 124 I CA 0.504 61.845 61.300 0.068 0.000 1.413 124 I CB -0.729 37.284 38.000 0.021 0.000 1.437 124 I HN 0.295 nan 8.210 nan 0.000 0.457 125 N N 2.192 120.958 118.700 0.110 0.000 2.807 125 N HA 0.120 4.839 4.740 -0.035 0.000 0.259 125 N C -1.511 174.104 175.510 0.176 0.000 1.149 125 N CA 0.089 53.199 53.050 0.101 0.000 1.042 125 N CB -0.355 38.163 38.487 0.052 0.000 1.367 125 N HN 0.037 nan 8.380 nan 0.000 0.516 126 F N 2.221 122.167 119.950 -0.005 0.000 2.654 126 F HA 0.375 4.878 4.527 -0.041 0.000 0.314 126 F C -1.608 174.197 175.800 0.008 0.000 1.116 126 F CA -0.840 57.158 58.000 -0.004 0.000 1.017 126 F CB 1.030 40.027 39.000 -0.005 0.000 1.285 126 F HN 0.291 nan 8.300 nan 0.000 0.448 127 K N 4.839 124.681 120.400 -0.929 0.000 2.512 127 K HA 0.875 5.174 4.320 -0.035 0.000 0.263 127 K C -2.215 173.779 176.600 -1.011 0.000 0.966 127 K CA -1.045 54.829 56.287 -0.689 0.000 0.851 127 K CB 2.805 35.122 32.500 -0.305 0.000 1.395 127 K HN 0.726 nan 8.250 nan 0.000 0.440 128 L N -1.445 119.483 121.223 -0.492 0.000 2.415 128 L HA 0.710 5.029 4.340 -0.035 0.000 0.256 128 L C -1.716 175.077 176.870 -0.128 0.000 1.010 128 L CA -0.400 54.265 54.840 -0.292 0.000 0.826 128 L CB 2.197 44.194 42.059 -0.104 0.000 1.405 128 L HN 0.905 nan 8.230 nan 0.000 0.410 129 D N 0.361 120.709 120.400 -0.087 0.000 2.602 129 D HA 0.564 5.183 4.640 -0.035 0.000 0.236 129 D C -1.513 174.774 176.300 -0.022 0.000 1.209 129 D CA -0.475 53.497 54.000 -0.047 0.000 0.831 129 D CB 2.458 43.232 40.800 -0.043 0.000 1.478 129 D HN 0.502 nan 8.370 nan 0.000 0.438 130 V N 0.849 120.757 119.914 -0.010 0.000 2.444 130 V HA 0.419 4.518 4.120 -0.035 0.000 0.294 130 V C -0.145 175.959 176.094 0.017 0.000 1.022 130 V CA -0.656 61.650 62.300 0.011 0.000 0.850 130 V CB 1.555 33.384 31.823 0.010 0.000 0.992 130 V HN 0.429 nan 8.190 nan 0.000 0.426 131 K N 3.242 123.656 120.400 0.023 0.000 2.316 131 K HA 0.562 4.860 4.320 -0.035 0.000 0.251 131 K C -0.777 175.840 176.600 0.028 0.000 0.934 131 K CA -0.959 55.340 56.287 0.021 0.000 0.802 131 K CB 2.914 35.422 32.500 0.014 0.000 1.171 131 K HN 0.569 nan 8.250 nan 0.000 0.426 132 K N 2.267 122.683 120.400 0.027 0.000 2.211 132 K HA 0.341 4.640 4.320 -0.035 0.000 0.275 132 K C -1.154 175.459 176.600 0.021 0.000 1.024 132 K CA -0.502 55.801 56.287 0.027 0.000 0.887 132 K CB 0.990 33.507 32.500 0.029 0.000 1.084 132 K HN 0.283 nan 8.250 nan 0.000 0.463 133 V N 3.185 123.111 119.914 0.019 0.000 2.656 133 V HA 0.474 4.573 4.120 -0.035 0.000 0.307 133 V C -0.228 175.875 176.094 0.014 0.000 1.051 133 V CA -1.265 61.043 62.300 0.014 0.000 0.893 133 V CB 1.528 33.358 31.823 0.012 0.000 0.999 133 V HN 1.012 nan 8.190 nan 0.000 0.426 134 A N 2.514 125.341 122.820 0.012 0.000 2.546 134 A HA 0.185 4.484 4.320 -0.035 0.000 0.243 134 A C 0.233 177.822 177.584 0.009 0.000 1.063 134 A CA 0.220 52.264 52.037 0.011 0.000 0.757 134 A CB -0.060 18.946 19.000 0.009 0.000 0.991 134 A HN 0.859 nan 8.150 nan 0.000 0.503 135 D N 3.320 123.726 120.400 0.009 0.000 2.317 135 D HA 0.233 4.852 4.640 -0.035 0.000 0.252 135 D C -1.361 174.943 176.300 0.007 0.000 1.174 135 D CA -1.666 52.339 54.000 0.008 0.000 0.866 135 D CB 1.217 42.022 40.800 0.008 0.000 1.127 135 D HN 0.218 nan 8.370 nan 0.000 0.467 136 P HA -0.116 nan 4.420 nan 0.000 0.221 136 P C 0.518 177.821 177.300 0.005 0.000 1.145 136 P CA 1.005 64.108 63.100 0.005 0.000 0.795 136 P CB 0.288 31.990 31.700 0.004 0.000 0.775 137 E N -0.707 119.496 120.200 0.005 0.000 2.481 137 E HA 0.282 4.611 4.350 -0.035 0.000 0.195 137 E C 0.660 177.263 176.600 0.006 0.000 1.047 137 E CA 0.241 56.644 56.400 0.005 0.000 0.867 137 E CB -0.134 29.569 29.700 0.005 0.000 0.858 137 E HN 0.205 nan 8.360 nan 0.000 0.513 138 G N -0.159 108.645 108.800 0.006 0.000 2.841 138 G HA2 0.286 4.225 3.960 -0.035 0.000 0.684 138 G HA3 0.286 4.225 3.960 -0.035 0.000 0.684 138 G C 0.077 174.982 174.900 0.008 0.000 1.273 138 G CA -0.611 44.494 45.100 0.007 0.000 0.811 138 G HN 0.506 nan 8.290 nan 0.000 0.631 139 G N 0.633 109.439 108.800 0.009 0.000 2.615 139 G HA2 0.321 4.260 3.960 -0.035 0.000 0.218 139 G HA3 0.321 4.260 3.960 -0.035 0.000 0.218 139 G C -0.367 174.541 174.900 0.012 0.000 1.339 139 G CA 0.464 45.571 45.100 0.011 0.000 0.884 139 G HN 1.479 nan 8.290 nan 0.000 0.559 140 E N -0.241 119.968 120.200 0.015 0.000 2.343 140 E HA 0.661 4.990 4.350 -0.035 0.000 0.270 140 E C -0.115 176.495 176.600 0.018 0.000 0.895 140 E CA -0.883 55.527 56.400 0.017 0.000 0.767 140 E CB 2.030 31.743 29.700 0.021 0.000 1.248 140 E HN 0.594 nan 8.360 nan 0.000 0.440 141 R N 0.535 121.047 120.500 0.019 0.000 2.803 141 R HA 0.757 5.076 4.340 -0.035 0.000 0.276 141 R C -1.076 175.241 176.300 0.028 0.000 0.978 141 R CA -1.033 55.079 56.100 0.019 0.000 0.939 141 R CB 1.946 32.254 30.300 0.014 0.000 1.179 141 R HN 0.475 nan 8.270 nan 0.000 0.472 142 A N 1.568 124.410 122.820 0.037 0.000 2.317 142 A HA 0.540 4.839 4.320 -0.035 0.000 0.327 142 A C -0.579 177.034 177.584 0.049 0.000 1.178 142 A CA -0.633 51.436 52.037 0.053 0.000 0.817 142 A CB 1.248 20.301 19.000 0.088 0.000 1.189 142 A HN 0.390 nan 8.150 nan 0.000 0.489 143 V N 4.089 124.030 119.914 0.044 0.000 2.313 143 V HA 0.299 4.398 4.120 -0.035 0.000 0.278 143 V C -0.689 175.433 176.094 0.046 0.000 1.017 143 V CA -0.010 62.312 62.300 0.037 0.000 0.823 143 V CB 0.579 32.413 31.823 0.019 0.000 1.010 143 V HN 0.694 nan 8.190 nan 0.000 0.443 144 I N 4.089 124.701 120.570 0.069 0.000 2.330 144 I HA 0.369 4.518 4.170 -0.035 0.000 0.289 144 I C 0.521 176.667 176.117 0.049 0.000 1.001 144 I CA 0.332 61.678 61.300 0.077 0.000 1.193 144 I CB 1.759 39.854 38.000 0.158 0.000 1.345 144 I HN 0.462 nan 8.210 nan 0.000 0.461 145 T N 7.524 122.085 114.554 0.012 0.000 2.749 145 T HA 0.549 4.878 4.350 -0.035 0.000 0.287 145 T C -0.094 174.584 174.700 -0.036 0.000 0.970 145 T CA -0.444 61.651 62.100 -0.009 0.000 0.980 145 T CB 0.427 69.276 68.868 -0.031 0.000 0.924 145 T HN 0.252 nan 8.240 nan 0.000 0.456 146 L N 3.862 125.092 121.223 0.012 0.000 2.265 146 L HA 0.500 4.819 4.340 -0.035 0.000 0.289 146 L C -0.079 176.785 176.870 -0.010 0.000 1.033 146 L CA -0.760 54.116 54.840 0.060 0.000 0.814 146 L CB 0.899 43.114 42.059 0.261 0.000 1.203 146 L HN 0.531 nan 8.230 nan 0.000 0.423 147 D N 3.243 123.479 120.400 -0.273 0.000 2.440 147 D HA 0.511 5.130 4.640 -0.035 0.000 0.252 147 D C -0.348 175.891 176.300 -0.102 0.000 1.180 147 D CA -0.161 53.743 54.000 -0.160 0.000 0.894 147 D CB 1.713 42.396 40.800 -0.194 0.000 1.111 147 D HN 0.580 nan 8.370 nan 0.000 0.544 148 G N 2.066 110.926 108.800 0.101 0.000 2.524 148 G HA2 0.445 4.384 3.960 -0.035 0.000 0.310 148 G HA3 0.445 4.384 3.960 -0.035 0.000 0.310 148 G C -0.656 174.287 174.900 0.072 0.000 1.279 148 G CA -0.861 44.364 45.100 0.208 0.000 0.974 148 G HN 0.309 nan 8.290 nan 0.000 0.484 149 K N 0.577 121.020 120.400 0.071 0.000 2.350 149 K HA 0.234 4.533 4.320 -0.035 0.000 0.279 149 K C -0.564 176.050 176.600 0.023 0.000 1.027 149 K CA -0.534 55.780 56.287 0.046 0.000 0.969 149 K CB 0.282 32.803 32.500 0.036 0.000 0.954 149 K HN 0.434 nan 8.250 nan 0.000 0.474 150 Y N 5.512 125.735 120.300 -0.128 0.000 2.465 150 Y HA 0.284 4.813 4.550 -0.036 0.000 0.331 150 Y C -1.078 174.795 175.900 -0.044 0.000 1.102 150 Y CA -0.343 57.648 58.100 -0.181 0.000 1.358 150 Y CB 0.243 38.594 38.460 -0.181 0.000 1.213 150 Y HN 0.439 nan 8.280 nan 0.000 0.525 151 L N 9.808 130.717 121.223 -0.523 0.000 2.325 151 L HA 0.505 4.824 4.340 -0.035 0.000 0.281 151 L C -2.385 174.030 176.870 -0.759 0.000 1.004 151 L CA -2.192 52.326 54.840 -0.537 0.000 0.823 151 L CB 1.773 43.698 42.059 -0.223 0.000 1.236 151 L HN 0.527 nan 8.230 nan 0.000 0.415 152 P HA 0.184 nan 4.420 nan 0.000 0.282 152 P C -0.644 176.582 177.300 -0.124 0.000 1.249 152 P CA -0.374 62.469 63.100 -0.428 0.000 0.806 152 P CB 1.282 32.870 31.700 -0.187 0.000 0.984 153 T N 3.400 117.957 114.554 0.006 0.000 2.733 153 T HA 0.297 4.626 4.350 -0.035 0.000 0.294 153 T C 0.026 174.766 174.700 0.068 0.000 0.956 153 T CA -0.310 61.817 62.100 0.044 0.000 0.987 153 T CB 0.171 69.076 68.868 0.061 0.000 0.920 153 T HN 0.244 nan 8.240 nan 0.000 0.470 154 K N 3.409 123.859 120.400 0.084 0.000 2.259 154 K HA 0.571 4.870 4.320 -0.035 0.000 0.249 154 K C -2.327 174.354 176.600 0.136 0.000 0.942 154 K CA -2.040 54.303 56.287 0.094 0.000 0.816 154 K CB 1.116 33.669 32.500 0.087 0.000 1.155 154 K HN 0.324 nan 8.250 nan 0.000 0.428 155 P HA 0.043 nan 4.420 nan 0.000 0.269 155 P C -0.955 176.415 177.300 0.116 0.000 1.217 155 P CA -0.011 63.085 63.100 -0.006 0.000 0.783 155 P CB 0.216 31.883 31.700 -0.054 0.000 0.898 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.506 4.527 -0.035 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574