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_G 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 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.306 61.300 0.009 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 Q N 4.335 124.140 119.800 0.009 0.000 2.347 3 Q HA 0.644 4.985 4.340 0.002 0.000 0.271 3 Q C -1.321 174.683 176.000 0.006 0.000 1.064 3 Q CA -0.780 55.027 55.803 0.006 0.000 0.800 3 Q CB 2.360 31.102 28.738 0.006 0.000 1.304 3 Q HN 0.689 nan 8.270 nan 0.000 0.438 4 S N 0.996 116.698 115.700 0.004 0.000 2.570 4 S HA 0.631 5.102 4.470 0.002 0.000 0.286 4 S C -0.443 174.157 174.600 -0.000 0.000 1.099 4 S CA -0.870 57.331 58.200 0.002 0.000 0.913 4 S CB 2.414 65.615 63.200 0.002 0.000 1.085 4 S HN 0.367 nan 8.310 nan 0.000 0.480 5 Q N 0.876 120.675 119.800 -0.002 0.000 2.205 5 Q HA 0.507 4.848 4.340 0.002 0.000 0.249 5 Q C 0.653 176.650 176.000 -0.005 0.000 0.948 5 Q CA -0.512 55.289 55.803 -0.004 0.000 0.895 5 Q CB 1.662 30.396 28.738 -0.006 0.000 1.249 5 Q HN 0.936 nan 8.270 nan 0.000 0.458 6 I N -2.605 117.961 120.570 -0.005 0.000 4.439 6 I HA 0.355 4.526 4.170 0.002 0.000 0.331 6 I C 0.016 176.129 176.117 -0.007 0.000 1.345 6 I CA -0.289 61.008 61.300 -0.006 0.000 1.193 6 I CB 0.709 38.707 38.000 -0.005 0.000 1.221 6 I HN 0.245 nan 8.210 nan 0.000 0.429 7 N N 2.183 120.879 118.700 -0.007 0.000 2.346 7 N HA 0.301 5.042 4.740 0.002 0.000 0.289 7 N C 0.798 176.303 175.510 -0.009 0.000 1.027 7 N CA -0.845 52.201 53.050 -0.007 0.000 0.864 7 N CB 1.700 40.184 38.487 -0.006 0.000 1.370 7 N HN 0.271 nan 8.380 nan 0.000 0.481 8 R N 2.608 123.102 120.500 -0.011 0.000 2.237 8 R HA 0.055 4.396 4.340 0.002 0.000 0.219 8 R C 0.140 176.433 176.300 -0.011 0.000 1.080 8 R CA 0.704 56.796 56.100 -0.013 0.000 0.995 8 R CB -0.250 30.041 30.300 -0.016 0.000 0.875 8 R HN 0.382 nan 8.270 nan 0.000 0.462 9 N N 1.241 119.936 118.700 -0.008 0.000 2.309 9 N HA -0.074 4.667 4.740 0.002 0.000 0.182 9 N C 1.582 177.089 175.510 -0.005 0.000 1.018 9 N CA 0.867 53.913 53.050 -0.006 0.000 0.876 9 N CB -0.041 38.443 38.487 -0.005 0.000 0.972 9 N HN 0.230 nan 8.380 nan 0.000 0.434 10 I N 1.160 121.726 120.570 -0.006 0.000 2.202 10 I HA -0.159 4.012 4.170 0.002 0.000 0.242 10 I C 2.147 178.261 176.117 -0.005 0.000 1.091 10 I CA 1.083 62.381 61.300 -0.004 0.000 1.368 10 I CB -0.717 37.280 38.000 -0.004 0.000 1.058 10 I HN 0.083 nan 8.210 nan 0.000 0.410 11 R N 0.434 120.929 120.500 -0.008 0.000 2.148 11 R HA 0.031 4.372 4.340 0.002 0.000 0.223 11 R C 2.253 178.548 176.300 -0.009 0.000 1.088 11 R CA 0.670 56.764 56.100 -0.010 0.000 0.985 11 R CB -0.457 29.833 30.300 -0.017 0.000 0.880 11 R HN 0.393 nan 8.270 nan 0.000 0.451 12 L N 0.542 121.759 121.223 -0.009 0.000 2.156 12 L HA -0.132 4.209 4.340 0.002 0.000 0.208 12 L C 1.611 178.481 176.870 -0.000 0.000 1.095 12 L CA 0.933 55.769 54.840 -0.006 0.000 0.770 12 L CB -0.345 41.709 42.059 -0.008 0.000 0.914 12 L HN 0.021 nan 8.230 nan 0.000 0.439 13 D N 0.186 120.585 120.400 -0.000 0.000 2.117 13 D HA -0.174 4.467 4.640 0.002 0.000 0.198 13 D C 2.066 178.368 176.300 0.004 0.000 0.982 13 D CA 0.966 54.967 54.000 0.002 0.000 0.828 13 D CB -0.117 40.684 40.800 0.001 0.000 0.967 13 D HN 0.109 nan 8.370 nan 0.000 0.464 14 L N 1.250 122.475 121.223 0.003 0.000 2.012 14 L HA -0.150 4.190 4.340 0.002 0.000 0.210 14 L C 2.167 179.044 176.870 0.011 0.000 1.073 14 L CA 2.007 56.850 54.840 0.005 0.000 0.748 14 L CB -0.952 41.109 42.059 0.003 0.000 0.891 14 L HN -0.006 nan 8.230 nan 0.000 0.431 15 A N -0.756 122.071 122.820 0.011 0.000 1.917 15 A HA -0.275 4.046 4.320 0.002 0.000 0.219 15 A C 2.015 179.617 177.584 0.030 0.000 1.182 15 A CA 2.111 54.162 52.037 0.023 0.000 0.633 15 A CB -0.971 18.039 19.000 0.016 0.000 0.819 15 A HN 0.593 nan 8.150 nan 0.000 0.448 16 D N -0.070 120.342 120.400 0.020 0.000 2.117 16 D HA -0.062 4.578 4.640 0.002 0.000 0.197 16 D C 2.223 178.532 176.300 0.016 0.000 0.987 16 D CA 1.544 55.556 54.000 0.020 0.000 0.829 16 D CB -0.458 40.350 40.800 0.013 0.000 0.961 16 D HN 0.457 nan 8.370 nan 0.000 0.460 17 A N 0.630 123.457 122.820 0.012 0.000 1.930 17 A HA -0.101 4.220 4.320 0.002 0.000 0.217 17 A C 2.373 179.962 177.584 0.008 0.000 1.175 17 A CA 0.699 52.740 52.037 0.008 0.000 0.627 17 A CB -0.604 18.399 19.000 0.006 0.000 0.815 17 A HN 0.173 nan 8.150 nan 0.000 0.443 18 I N -0.371 120.208 120.570 0.016 0.000 2.252 18 I HA -0.248 3.923 4.170 0.002 0.000 0.245 18 I C 2.326 178.448 176.117 0.009 0.000 1.102 18 I CA 1.080 62.391 61.300 0.018 0.000 1.385 18 I CB -0.267 37.756 38.000 0.038 0.000 1.064 18 I HN 0.294 nan 8.210 nan 0.000 0.414 19 L N -0.243 120.995 121.223 0.025 0.000 2.083 19 L HA -0.224 4.117 4.340 0.002 0.000 0.209 19 L C 2.513 179.376 176.870 -0.011 0.000 1.083 19 L CA 0.896 55.746 54.840 0.016 0.000 0.752 19 L CB -0.471 41.620 42.059 0.053 0.000 0.899 19 L HN 0.294 nan 8.230 nan 0.000 0.433 20 L N -0.914 120.307 121.223 -0.004 0.000 2.044 20 L HA -0.152 4.189 4.340 0.002 0.000 0.205 20 L C 2.728 179.586 176.870 -0.020 0.000 1.075 20 L CA 1.810 56.644 54.840 -0.010 0.000 0.747 20 L CB -0.582 41.474 42.059 -0.004 0.000 0.903 20 L HN 0.139 nan 8.230 nan 0.000 0.435 21 S N -0.508 115.180 115.700 -0.019 0.000 2.365 21 S HA -0.326 4.145 4.470 0.002 0.000 0.225 21 S C 2.231 176.805 174.600 -0.043 0.000 1.039 21 S CA 2.005 60.190 58.200 -0.025 0.000 1.033 21 S CB -0.407 62.783 63.200 -0.018 0.000 0.887 21 S HN 0.534 nan 8.310 nan 0.000 0.447 22 K N 0.467 120.828 120.400 -0.064 0.000 2.044 22 K HA -0.123 4.198 4.320 0.002 0.000 0.210 22 K C 2.159 178.697 176.600 -0.104 0.000 1.049 22 K CA 1.474 57.694 56.287 -0.111 0.000 0.927 22 K CB -0.572 31.815 32.500 -0.188 0.000 0.713 22 K HN 0.416 nan 8.250 nan 0.000 0.443 23 A N 1.135 123.907 122.820 -0.080 0.000 1.898 23 A HA -0.137 4.183 4.320 0.002 0.000 0.216 23 A C 1.895 179.453 177.584 -0.044 0.000 1.181 23 A CA 1.560 53.560 52.037 -0.061 0.000 0.620 23 A CB -0.323 18.653 19.000 -0.040 0.000 0.819 23 A HN 0.324 nan 8.150 nan 0.000 0.442 24 K N -0.165 120.213 120.400 -0.036 0.000 2.097 24 K HA -0.108 4.213 4.320 0.002 0.000 0.206 24 K C 1.597 178.179 176.600 -0.030 0.000 1.049 24 K CA 1.564 57.834 56.287 -0.027 0.000 0.933 24 K CB -0.118 32.369 32.500 -0.021 0.000 0.717 24 K HN 0.388 nan 8.250 nan 0.000 0.442 25 K N 0.585 120.961 120.400 -0.039 0.000 2.444 25 K HA -0.052 4.269 4.320 0.002 0.000 0.193 25 K C -0.237 176.336 176.600 -0.045 0.000 1.024 25 K CA 0.253 56.517 56.287 -0.038 0.000 1.077 25 K CB 0.203 32.679 32.500 -0.040 0.000 0.833 25 K HN 0.045 nan 8.250 nan 0.000 0.517 26 D N 1.245 121.614 120.400 -0.053 0.000 2.689 26 D HA -0.178 4.463 4.640 0.002 0.000 0.237 26 D C -1.017 175.242 176.300 -0.069 0.000 1.148 26 D CA 0.553 54.519 54.000 -0.056 0.000 0.656 26 D CB -1.062 39.716 40.800 -0.037 0.000 1.050 26 D HN 0.145 nan 8.370 nan 0.000 0.426 27 L N 0.020 121.183 121.223 -0.100 0.000 2.375 27 L HA 0.530 4.871 4.340 0.002 0.000 0.268 27 L C 1.144 177.907 176.870 -0.179 0.000 1.058 27 L CA -0.618 54.151 54.840 -0.117 0.000 0.803 27 L CB 1.554 43.540 42.059 -0.121 0.000 1.212 27 L HN 0.219 nan 8.230 nan 0.000 0.451 28 S N -0.533 115.078 115.700 -0.148 0.000 2.651 28 S HA 0.416 4.886 4.470 0.002 0.000 0.291 28 S C 0.608 175.101 174.600 -0.177 0.000 1.141 28 S CA -0.669 57.436 58.200 -0.159 0.000 1.027 28 S CB 1.021 64.201 63.200 -0.033 0.000 1.043 28 S HN 0.390 nan 8.310 nan 0.000 0.530 29 F N 0.928 120.881 119.950 0.006 0.000 2.234 29 F HA 0.068 4.596 4.527 0.002 0.000 0.299 29 F C 2.737 178.542 175.800 0.009 0.000 1.087 29 F CA 1.178 59.181 58.000 0.005 0.000 1.340 29 F CB -1.046 37.956 39.000 0.003 0.000 1.031 29 F HN 0.794 nan 8.300 nan 0.000 0.500 30 A N 0.574 123.496 122.820 0.169 0.000 1.877 30 A HA -0.244 4.077 4.320 0.002 0.000 0.216 30 A C 2.220 179.845 177.584 0.068 0.000 1.186 30 A CA 1.915 54.013 52.037 0.103 0.000 0.620 30 A CB -0.927 18.118 19.000 0.074 0.000 0.822 30 A HN 0.546 nan 8.150 nan 0.000 0.443 31 E N -0.195 120.029 120.200 0.041 0.000 2.152 31 E HA -0.122 4.229 4.350 0.002 0.000 0.192 31 E C 1.841 178.456 176.600 0.026 0.000 0.983 31 E CA 1.165 57.578 56.400 0.021 0.000 0.818 31 E CB -0.443 29.257 29.700 -0.001 0.000 0.758 31 E HN 0.612 nan 8.360 nan 0.000 0.467 32 I N 1.695 122.284 120.570 0.033 0.000 2.286 32 I HA -0.220 3.951 4.170 0.002 0.000 0.248 32 I C 2.614 178.771 176.117 0.067 0.000 1.115 32 I CA 1.245 62.571 61.300 0.044 0.000 1.392 32 I CB -0.230 37.803 38.000 0.055 0.000 1.065 32 I HN 0.245 nan 8.210 nan 0.000 0.418 33 A N -0.662 122.211 122.820 0.089 0.000 2.067 33 A HA -0.070 4.251 4.320 0.002 0.000 0.217 33 A C 0.766 178.386 177.584 0.060 0.000 1.156 33 A CA 0.429 52.517 52.037 0.086 0.000 0.683 33 A CB -0.397 18.662 19.000 0.098 0.000 0.808 33 A HN 0.225 nan 8.150 nan 0.000 0.455 34 D N -0.392 120.037 120.400 0.049 0.000 2.533 34 D HA 0.356 4.997 4.640 0.002 0.000 0.236 34 D C 1.344 177.661 176.300 0.029 0.000 1.137 34 D CA 1.815 55.836 54.000 0.034 0.000 0.867 34 D CB 0.512 41.328 40.800 0.026 0.000 1.170 34 D HN 0.478 nan 8.370 nan 0.000 0.474 35 G N 2.127 110.942 108.800 0.024 0.000 2.217 35 G HA2 -0.335 3.626 3.960 0.002 0.000 0.246 35 G HA3 -0.335 3.626 3.960 0.002 0.000 0.246 35 G C 1.330 176.243 174.900 0.022 0.000 0.990 35 G CA 0.537 45.649 45.100 0.020 0.000 0.627 35 G HN 0.548 nan 8.290 nan 0.000 0.522 36 T N 0.178 114.751 114.554 0.031 0.000 3.043 36 T HA 0.375 4.726 4.350 0.002 0.000 0.263 36 T C 2.166 176.881 174.700 0.025 0.000 1.094 36 T CA 2.207 64.329 62.100 0.037 0.000 1.127 36 T CB -0.436 68.467 68.868 0.058 0.000 0.905 36 T HN 2.045 nan 8.240 nan 0.000 0.490 37 G N 1.065 109.875 108.800 0.017 0.000 2.148 37 G HA2 -0.215 3.746 3.960 0.002 0.000 0.254 37 G HA3 -0.215 3.746 3.960 0.002 0.000 0.254 37 G C -0.013 174.881 174.900 -0.010 0.000 0.981 37 G CA 0.227 45.328 45.100 0.001 0.000 0.670 37 G HN 0.517 nan 8.290 nan 0.000 0.528 38 L N -0.166 121.066 121.223 0.016 0.000 2.333 38 L HA 0.817 5.158 4.340 0.002 0.000 0.269 38 L C 0.934 177.835 176.870 0.051 0.000 1.010 38 L CA -0.885 53.963 54.840 0.014 0.000 0.818 38 L CB 1.899 43.999 42.059 0.068 0.000 1.306 38 L HN 0.247 nan 8.230 nan 0.000 0.430 39 A N 0.738 123.585 122.820 0.046 0.000 2.498 39 A HA 0.048 4.369 4.320 0.002 0.000 0.239 39 A C 1.120 178.767 177.584 0.105 0.000 1.068 39 A CA 0.005 52.079 52.037 0.061 0.000 0.766 39 A CB 0.258 19.284 19.000 0.042 0.000 1.003 39 A HN 0.960 nan 8.150 nan 0.000 0.497 40 E N 1.846 122.087 120.200 0.069 0.000 2.130 40 E HA -0.236 4.115 4.350 0.002 0.000 0.196 40 E C 2.016 178.635 176.600 0.031 0.000 0.998 40 E CA 1.506 57.944 56.400 0.063 0.000 0.806 40 E CB -0.106 29.626 29.700 0.054 0.000 0.738 40 E HN 0.827 nan 8.360 nan 0.000 0.459 41 A N 0.348 123.183 122.820 0.025 0.000 1.930 41 A HA -0.159 4.162 4.320 0.002 0.000 0.217 41 A C 1.928 179.516 177.584 0.006 0.000 1.175 41 A CA 1.084 53.112 52.037 -0.016 0.000 0.627 41 A CB -0.727 18.265 19.000 -0.014 0.000 0.815 41 A HN 0.463 nan 8.150 nan 0.000 0.443 42 F N 0.560 120.485 119.950 -0.042 0.000 2.113 42 F HA -0.120 4.408 4.527 0.001 0.000 0.297 42 F C 2.243 178.029 175.800 -0.023 0.000 1.103 42 F CA 1.914 59.897 58.000 -0.028 0.000 1.248 42 F CB -0.197 38.792 39.000 -0.019 0.000 0.999 42 F HN 0.025 nan 8.300 nan 0.000 0.475 43 V N -0.304 119.668 119.914 0.097 0.000 2.343 43 V HA -0.302 3.819 4.120 0.002 0.000 0.247 43 V C 2.302 178.356 176.094 -0.067 0.000 1.051 43 V CA 2.365 64.686 62.300 0.035 0.000 1.036 43 V CB -1.167 30.727 31.823 0.120 0.000 0.654 43 V HN 0.410 nan 8.190 nan 0.000 0.451 44 T N 0.455 114.953 114.554 -0.093 0.000 2.708 44 T HA -0.158 4.193 4.350 0.002 0.000 0.266 44 T C 2.096 176.650 174.700 -0.243 0.000 1.037 44 T CA 1.635 63.605 62.100 -0.216 0.000 1.146 44 T CB -0.449 68.167 68.868 -0.420 0.000 0.865 44 T HN 0.571 nan 8.240 nan 0.000 0.435 45 A N 1.527 124.192 122.820 -0.258 0.000 1.908 45 A HA 0.072 4.393 4.320 0.002 0.000 0.218 45 A C 2.651 180.079 177.584 -0.260 0.000 1.181 45 A CA 1.983 53.865 52.037 -0.259 0.000 0.627 45 A CB -1.161 17.671 19.000 -0.280 0.000 0.818 45 A HN 0.516 nan 8.150 nan 0.000 0.445 46 A N -0.193 122.427 122.820 -0.334 0.000 1.877 46 A HA -0.077 4.244 4.320 0.002 0.000 0.216 46 A C 2.158 179.672 177.584 -0.117 0.000 1.186 46 A CA 1.546 53.435 52.037 -0.247 0.000 0.620 46 A CB -0.665 18.184 19.000 -0.251 0.000 0.822 46 A HN 0.491 nan 8.150 nan 0.000 0.443 47 L N -0.710 120.472 121.223 -0.069 0.000 2.079 47 L HA -0.142 4.199 4.340 0.002 0.000 0.210 47 L C 1.787 178.652 176.870 -0.007 0.000 1.081 47 L CA 0.888 55.730 54.840 0.003 0.000 0.752 47 L CB -0.471 41.645 42.059 0.096 0.000 0.896 47 L HN 0.358 nan 8.230 nan 0.000 0.433 48 L N -0.262 120.930 121.223 -0.052 0.000 2.627 48 L HA 0.186 4.527 4.340 0.002 0.000 0.232 48 L C 1.257 178.092 176.870 -0.059 0.000 1.150 48 L CA 0.405 55.215 54.840 -0.051 0.000 0.917 48 L CB -0.468 41.538 42.059 -0.089 0.000 1.104 48 L HN 0.465 nan 8.230 nan 0.000 0.445 49 G N -0.091 108.670 108.800 -0.065 0.000 2.132 49 G HA2 -0.227 3.734 3.960 0.002 0.000 0.234 49 G HA3 -0.227 3.734 3.960 0.002 0.000 0.234 49 G C 0.677 175.532 174.900 -0.075 0.000 0.989 49 G CA -0.035 45.030 45.100 -0.058 0.000 0.676 49 G HN 0.359 nan 8.290 nan 0.000 0.522 50 Q N -1.033 118.700 119.800 -0.111 0.000 2.189 50 Q HA 0.264 4.605 4.340 0.002 0.000 0.223 50 Q C 0.830 176.742 176.000 -0.147 0.000 0.828 50 Q CA 0.637 56.372 55.803 -0.113 0.000 0.967 50 Q CB 0.856 29.526 28.738 -0.114 0.000 1.139 50 Q HN 0.630 nan 8.270 nan 0.000 0.497 51 Q N -0.543 119.130 119.800 -0.212 0.000 2.553 51 Q HA 0.744 5.085 4.340 0.002 0.000 0.293 51 Q C -1.256 174.649 176.000 -0.158 0.000 1.038 51 Q CA -0.704 54.944 55.803 -0.258 0.000 0.777 51 Q CB 2.089 30.387 28.738 -0.732 0.000 1.487 51 Q HN 0.055 nan 8.270 nan 0.000 0.426 52 A N 1.142 123.939 122.820 -0.039 0.000 2.312 52 A HA 0.720 5.041 4.320 0.002 0.000 0.326 52 A C -0.640 177.011 177.584 0.112 0.000 1.172 52 A CA -0.511 51.543 52.037 0.028 0.000 0.821 52 A CB 0.512 19.547 19.000 0.059 0.000 1.166 52 A HN 0.565 nan 8.150 nan 0.000 0.493 53 L N 3.080 124.354 121.223 0.084 0.000 2.334 53 L HA 0.363 4.704 4.340 0.002 0.000 0.277 53 L C -1.963 174.973 176.870 0.110 0.000 1.075 53 L CA -1.940 52.985 54.840 0.141 0.000 0.804 53 L CB 1.438 43.551 42.059 0.090 0.000 1.174 53 L HN 0.484 nan 8.230 nan 0.000 0.438 54 P HA 0.016 nan 4.420 nan 0.000 0.270 54 P C 0.130 177.460 177.300 0.049 0.000 1.223 54 P CA -0.171 62.967 63.100 0.063 0.000 0.785 54 P CB 0.711 32.438 31.700 0.045 0.000 0.923 55 A N 1.745 124.586 122.820 0.034 0.000 1.940 55 A HA -0.211 4.110 4.320 0.002 0.000 0.219 55 A C 1.683 179.283 177.584 0.026 0.000 1.176 55 A CA 1.905 53.959 52.037 0.027 0.000 0.631 55 A CB -1.166 17.846 19.000 0.019 0.000 0.814 55 A HN 0.488 nan 8.150 nan 0.000 0.446 56 D N -0.106 120.308 120.400 0.024 0.000 2.149 56 D HA 0.018 4.659 4.640 0.002 0.000 0.201 56 D C 2.203 178.520 176.300 0.028 0.000 0.972 56 D CA 1.365 55.377 54.000 0.021 0.000 0.835 56 D CB -0.367 40.443 40.800 0.016 0.000 0.966 56 D HN 0.432 nan 8.370 nan 0.000 0.476 57 A N 1.039 123.882 122.820 0.039 0.000 1.930 57 A HA 0.028 4.349 4.320 0.002 0.000 0.217 57 A C 2.303 179.915 177.584 0.047 0.000 1.175 57 A CA 1.860 53.927 52.037 0.050 0.000 0.627 57 A CB -0.591 18.455 19.000 0.076 0.000 0.815 57 A HN 0.215 nan 8.150 nan 0.000 0.443 58 A N -0.155 122.692 122.820 0.044 0.000 1.902 58 A HA -0.168 4.153 4.320 0.002 0.000 0.217 58 A C 2.249 179.849 177.584 0.027 0.000 1.181 58 A CA 1.541 53.600 52.037 0.036 0.000 0.623 58 A CB -0.466 18.553 19.000 0.032 0.000 0.818 58 A HN 0.527 nan 8.150 nan 0.000 0.443 59 R N -1.357 119.157 120.500 0.024 0.000 2.096 59 R HA -0.076 4.265 4.340 0.002 0.000 0.235 59 R C 2.101 178.411 176.300 0.018 0.000 1.127 59 R CA 1.335 57.446 56.100 0.018 0.000 0.968 59 R CB -0.457 29.852 30.300 0.016 0.000 0.861 59 R HN 0.497 nan 8.270 nan 0.000 0.440 60 L N 0.619 121.855 121.223 0.022 0.000 2.005 60 L HA -0.161 4.180 4.340 0.002 0.000 0.207 60 L C 2.380 179.263 176.870 0.022 0.000 1.072 60 L CA 1.514 56.366 54.840 0.021 0.000 0.744 60 L CB -0.386 41.688 42.059 0.025 0.000 0.895 60 L HN 0.065 nan 8.230 nan 0.000 0.433 61 V N -2.538 117.394 119.914 0.029 0.000 2.427 61 V HA -0.044 4.077 4.120 0.002 0.000 0.248 61 V C 2.323 178.429 176.094 0.020 0.000 1.051 61 V CA 1.643 63.961 62.300 0.029 0.000 1.048 61 V CB -1.954 29.895 31.823 0.043 0.000 0.666 61 V HN 0.432 nan 8.190 nan 0.000 0.456 62 G N 0.167 108.978 108.800 0.019 0.000 2.440 62 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 62 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 62 G C 1.712 176.618 174.900 0.009 0.000 1.154 62 G CA 1.358 46.466 45.100 0.013 0.000 0.767 62 G HN 0.954 nan 8.290 nan 0.000 0.552 63 A N 0.555 123.380 122.820 0.009 0.000 1.968 63 A HA 0.109 4.430 4.320 0.002 0.000 0.217 63 A C 2.283 179.869 177.584 0.002 0.000 1.169 63 A CA 1.665 53.705 52.037 0.005 0.000 0.638 63 A CB -0.211 18.793 19.000 0.006 0.000 0.812 63 A HN 0.387 nan 8.150 nan 0.000 0.446 64 K N -0.539 119.863 120.400 0.003 0.000 2.217 64 K HA 0.096 4.417 4.320 0.002 0.000 0.202 64 K C 1.064 177.659 176.600 -0.009 0.000 1.051 64 K CA 0.910 57.196 56.287 -0.003 0.000 0.952 64 K CB -0.156 32.343 32.500 -0.001 0.000 0.736 64 K HN 0.425 nan 8.250 nan 0.000 0.453 65 L N 0.522 121.742 121.223 -0.006 0.000 2.640 65 L HA 0.076 4.417 4.340 0.002 0.000 0.230 65 L C -0.625 176.240 176.870 -0.007 0.000 1.123 65 L CA -0.126 54.708 54.840 -0.010 0.000 0.900 65 L CB 0.145 42.201 42.059 -0.006 0.000 1.146 65 L HN 0.108 nan 8.230 nan 0.000 0.484 66 D N 0.979 121.377 120.400 -0.004 0.000 2.716 66 D HA -0.154 4.487 4.640 0.002 0.000 0.239 66 D C -0.231 176.069 176.300 -0.001 0.000 1.125 66 D CA 0.832 54.830 54.000 -0.003 0.000 0.681 66 D CB -1.241 39.556 40.800 -0.005 0.000 1.070 66 D HN 0.178 nan 8.370 nan 0.000 0.432 67 L N 0.411 121.635 121.223 0.002 0.000 2.399 67 L HA 0.321 4.662 4.340 0.002 0.000 0.266 67 L C 1.315 178.187 176.870 0.003 0.000 1.114 67 L CA -0.840 54.002 54.840 0.003 0.000 0.804 67 L CB 0.599 42.662 42.059 0.006 0.000 1.146 67 L HN 0.020 nan 8.230 nan 0.000 0.451 68 D N 0.035 120.437 120.400 0.003 0.000 2.411 68 D HA 0.029 4.669 4.640 0.002 0.000 0.251 68 D C 0.581 176.884 176.300 0.004 0.000 1.201 68 D CA -0.449 53.553 54.000 0.003 0.000 0.996 68 D CB 0.688 41.490 40.800 0.002 0.000 1.101 68 D HN 0.344 nan 8.370 nan 0.000 0.504 69 E N -0.336 119.867 120.200 0.004 0.000 2.106 69 E HA -0.122 4.229 4.350 0.002 0.000 0.192 69 E C 1.244 177.847 176.600 0.005 0.000 0.984 69 E CA 0.899 57.302 56.400 0.005 0.000 0.806 69 E CB -0.163 29.540 29.700 0.004 0.000 0.750 69 E HN 0.488 nan 8.360 nan 0.000 0.458 70 D N 0.274 120.676 120.400 0.004 0.000 2.144 70 D HA -0.065 4.576 4.640 0.002 0.000 0.199 70 D C 1.997 178.300 176.300 0.005 0.000 0.984 70 D CA 0.861 54.864 54.000 0.004 0.000 0.834 70 D CB -0.176 40.626 40.800 0.003 0.000 0.955 70 D HN -0.018 nan 8.370 nan 0.000 0.465 71 S N 0.221 115.924 115.700 0.005 0.000 2.368 71 S HA -0.079 4.392 4.470 0.002 0.000 0.225 71 S C 2.164 176.769 174.600 0.008 0.000 1.030 71 S CA 0.484 58.687 58.200 0.006 0.000 0.999 71 S CB -0.128 63.075 63.200 0.006 0.000 0.844 71 S HN 0.274 nan 8.310 nan 0.000 0.459 72 I N 0.914 121.489 120.570 0.009 0.000 2.361 72 I HA -0.152 4.019 4.170 0.002 0.000 0.251 72 I C 2.214 178.338 176.117 0.012 0.000 1.133 72 I CA 0.663 61.970 61.300 0.011 0.000 1.413 72 I CB -0.204 37.802 38.000 0.011 0.000 1.073 72 I HN 0.227 nan 8.210 nan 0.000 0.424 73 L N 0.538 121.767 121.223 0.009 0.000 2.056 73 L HA -0.135 4.206 4.340 0.002 0.000 0.207 73 L C 2.244 179.119 176.870 0.008 0.000 1.078 73 L CA 1.742 56.587 54.840 0.009 0.000 0.749 73 L CB -0.440 41.623 42.059 0.007 0.000 0.901 73 L HN 0.125 nan 8.230 nan 0.000 0.433 74 L N -1.224 120.002 121.223 0.006 0.000 2.079 74 L HA -0.248 4.093 4.340 0.002 0.000 0.210 74 L C 2.443 179.315 176.870 0.003 0.000 1.081 74 L CA 1.144 55.986 54.840 0.004 0.000 0.752 74 L CB -0.517 41.543 42.059 0.002 0.000 0.896 74 L HN 0.288 nan 8.230 nan 0.000 0.433 75 L N -0.862 120.365 121.223 0.006 0.000 2.265 75 L HA -0.158 4.183 4.340 0.002 0.000 0.215 75 L C 1.337 178.214 176.870 0.011 0.000 1.117 75 L CA 0.634 55.477 54.840 0.005 0.000 0.782 75 L CB -0.272 41.794 42.059 0.011 0.000 0.914 75 L HN 0.405 nan 8.230 nan 0.000 0.441 79 P HA 0.281 nan 4.420 nan 0.000 0.278 79 P C -0.594 176.697 177.300 -0.016 0.000 1.258 79 P CA -0.643 62.446 63.100 -0.018 0.000 0.811 79 P CB 1.663 33.343 31.700 -0.033 0.000 1.063 80 L N 3.116 124.329 121.223 -0.016 0.000 2.334 80 L HA 0.236 4.577 4.340 0.002 0.000 0.286 80 L C 0.509 177.365 176.870 -0.022 0.000 1.108 80 L CA -0.209 54.621 54.840 -0.016 0.000 0.875 80 L CB -0.842 41.209 42.059 -0.013 0.000 1.246 80 L HN 0.400 nan 8.230 nan 0.000 0.439 81 R N 3.098 123.582 120.500 -0.025 0.000 2.679 81 R HA 0.574 4.915 4.340 0.002 0.000 0.269 81 R C 0.115 176.396 176.300 -0.031 0.000 1.076 81 R CA 0.176 56.256 56.100 -0.033 0.000 1.160 81 R CB 0.732 31.010 30.300 -0.036 0.000 1.054 81 R HN 0.850 nan 8.270 nan 0.000 0.507 82 G N 0.251 109.029 108.800 -0.036 0.000 2.486 82 G HA2 -0.101 3.860 3.960 0.002 0.000 0.220 82 G HA3 -0.101 3.860 3.960 0.002 0.000 0.220 82 G C 0.132 175.013 174.900 -0.031 0.000 1.313 82 G CA -0.452 44.629 45.100 -0.032 0.000 1.187 82 G HN 0.839 nan 8.290 nan 0.000 0.599 83 C N 1.264 120.543 119.300 -0.036 0.000 2.673 83 C HA 0.590 5.051 4.460 0.002 0.000 0.264 83 C C 1.267 176.243 174.990 -0.024 0.000 1.304 83 C CA -0.500 58.498 59.018 -0.034 0.000 1.727 83 C CB -1.236 26.476 27.740 -0.046 0.000 1.932 83 C HN 0.584 nan 8.230 nan 0.000 0.563 84 I N 2.783 123.339 120.570 -0.023 0.000 2.371 84 I HA 0.170 4.340 4.170 0.002 0.000 0.290 84 I C 1.369 177.475 176.117 -0.019 0.000 1.028 84 I CA 0.249 61.538 61.300 -0.019 0.000 1.345 84 I CB 0.833 38.819 38.000 -0.023 0.000 1.407 84 I HN 0.170 nan 8.210 nan 0.000 0.501 85 D N 3.966 124.357 120.400 -0.015 0.000 2.092 85 D HA -0.235 4.406 4.640 0.002 0.000 0.193 85 D C 0.602 176.892 176.300 -0.017 0.000 0.994 85 D CA 1.708 55.700 54.000 -0.013 0.000 0.828 85 D CB 0.251 41.045 40.800 -0.009 0.000 0.963 85 D HN 0.563 nan 8.370 nan 0.000 0.450 86 D N -1.627 118.760 120.400 -0.023 0.000 2.621 86 D HA 0.254 4.895 4.640 0.002 0.000 0.274 86 D C 0.089 176.366 176.300 -0.039 0.000 1.215 86 D CA -0.309 53.676 54.000 -0.025 0.000 0.810 86 D CB -0.176 40.611 40.800 -0.021 0.000 1.248 86 D HN 0.198 nan 8.370 nan 0.000 0.517 87 R N -0.006 120.469 120.500 -0.041 0.000 2.351 87 R HA -0.214 4.127 4.340 0.002 0.000 0.152 87 R C 0.116 176.345 176.300 -0.117 0.000 0.888 87 R CA 1.613 57.682 56.100 -0.053 0.000 1.886 87 R CB -1.129 29.149 30.300 -0.036 0.000 0.907 87 R HN 0.327 nan 8.270 nan 0.000 0.665 88 I N 2.287 122.760 120.570 -0.163 0.000 2.378 88 I HA 0.329 4.500 4.170 0.002 0.000 0.291 88 I C -2.104 173.922 176.117 -0.152 0.000 0.992 88 I CA -3.040 58.065 61.300 -0.325 0.000 1.154 88 I CB 0.861 38.662 38.000 -0.331 0.000 1.315 88 I HN -0.069 nan 8.210 nan 0.000 0.448 89 P HA 0.176 nan 4.420 nan 0.000 0.268 89 P C 0.900 178.256 177.300 0.092 0.000 1.205 89 P CA -0.057 63.063 63.100 0.033 0.000 0.771 89 P CB 0.537 32.295 31.700 0.097 0.000 0.858 90 T N -2.286 112.297 114.554 0.047 0.000 3.044 90 T HA 0.024 4.375 4.350 0.002 0.000 0.255 90 T C 0.525 175.252 174.700 0.045 0.000 1.073 90 T CA 0.131 62.244 62.100 0.021 0.000 1.125 90 T CB -0.549 68.316 68.868 -0.004 0.000 0.908 90 T HN 0.321 nan 8.240 nan 0.000 0.480 91 D N 2.687 123.133 120.400 0.076 0.000 2.424 91 D HA 0.213 4.854 4.640 0.002 0.000 0.244 91 D C -1.539 174.840 176.300 0.132 0.000 1.134 91 D CA -1.905 52.145 54.000 0.082 0.000 0.881 91 D CB 1.401 42.249 40.800 0.081 0.000 1.191 91 D HN -0.033 nan 8.370 nan 0.000 0.445 92 P HA -0.069 nan 4.420 nan 0.000 0.216 92 P C 0.140 177.541 177.300 0.168 0.000 1.153 92 P CA 0.918 64.097 63.100 0.132 0.000 0.848 92 P CB 0.033 31.776 31.700 0.072 0.000 0.787 96 R N 0.765 121.313 120.500 0.080 0.000 2.127 96 R HA -0.089 4.252 4.340 0.002 0.000 0.238 96 R C 1.596 177.715 176.300 -0.301 0.000 1.134 96 R CA 1.915 57.936 56.100 -0.131 0.000 0.975 96 R CB -1.229 28.925 30.300 -0.243 0.000 0.865 96 R HN 0.425 nan 8.270 nan 0.000 0.447 97 F N -0.889 119.048 119.950 -0.021 0.000 2.206 97 F HA -0.154 4.374 4.527 0.001 0.000 0.298 97 F C 2.300 178.059 175.800 -0.068 0.000 1.090 97 F CA 0.868 58.852 58.000 -0.026 0.000 1.323 97 F CB -0.751 38.251 39.000 0.003 0.000 1.028 97 F HN 0.015 nan 8.300 nan 0.000 0.492 98 Y N 1.258 121.493 120.300 -0.108 0.000 2.181 98 Y HA -0.140 4.411 4.550 0.001 0.000 0.288 98 Y C 1.589 177.305 175.900 -0.308 0.000 1.146 98 Y CA 1.187 59.142 58.100 -0.240 0.000 1.164 98 Y CB -0.521 37.700 38.460 -0.398 0.000 0.982 98 Y HN 0.116 nan 8.280 nan 0.000 0.515 102 Q N 0.159 119.730 119.800 -0.382 0.000 2.170 102 Q HA -0.010 4.331 4.340 0.002 0.000 0.203 102 Q C 1.927 177.814 176.000 -0.188 0.000 0.976 102 Q CA 2.108 57.740 55.803 -0.286 0.000 0.858 102 Q CB 0.060 28.618 28.738 -0.300 0.000 0.907 102 Q HN 0.508 nan 8.270 nan 0.000 0.433 103 V N -1.098 118.701 119.914 -0.192 0.000 2.446 103 V HA -0.150 3.971 4.120 0.002 0.000 0.244 103 V C 1.061 176.903 176.094 -0.419 0.000 1.039 103 V CA 1.304 63.416 62.300 -0.313 0.000 1.045 103 V CB -0.317 31.279 31.823 -0.378 0.000 0.681 103 V HN 0.250 nan 8.190 nan 0.000 0.459 104 Y N 0.324 120.580 120.300 -0.073 0.000 2.531 104 Y HA 0.417 4.968 4.550 0.002 0.000 0.249 104 Y C 2.114 177.981 175.900 -0.054 0.000 1.168 104 Y CA 0.193 58.262 58.100 -0.052 0.000 1.226 104 Y CB -0.005 38.430 38.460 -0.041 0.000 1.177 104 Y HN 0.171 nan 8.280 nan 0.000 0.527 105 G N 0.203 109.017 108.800 0.023 0.000 2.418 105 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 105 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 105 G C 1.781 176.684 174.900 0.006 0.000 1.158 105 G CA 1.788 46.888 45.100 0.000 0.000 0.771 105 G HN 0.419 nan 8.290 nan 0.000 0.545 106 T N -1.705 112.847 114.554 -0.002 0.000 2.951 106 T HA -0.058 4.293 4.350 0.002 0.000 0.268 106 T C 2.291 177.006 174.700 0.025 0.000 1.073 106 T CA 1.874 63.978 62.100 0.008 0.000 1.134 106 T CB -0.526 68.342 68.868 0.000 0.000 0.884 106 T HN 0.153 nan 8.240 nan 0.000 0.479 107 T N 2.418 117.002 114.554 0.050 0.000 2.777 107 T HA 0.151 4.502 4.350 0.002 0.000 0.266 107 T C 1.894 176.631 174.700 0.062 0.000 1.040 107 T CA 0.952 63.101 62.100 0.082 0.000 1.141 107 T CB -0.497 68.478 68.868 0.178 0.000 0.868 107 T HN 0.284 nan 8.240 nan 0.000 0.444 108 L N 0.897 122.155 121.223 0.059 0.000 2.013 108 L HA -0.180 4.161 4.340 0.002 0.000 0.212 108 L C 2.704 179.547 176.870 -0.045 0.000 1.073 108 L CA 1.599 56.448 54.840 0.014 0.000 0.753 108 L CB -0.525 41.541 42.059 0.011 0.000 0.890 108 L HN 0.232 nan 8.230 nan 0.000 0.432 109 K N 0.234 120.596 120.400 -0.064 0.000 2.009 109 K HA -0.235 4.086 4.320 0.002 0.000 0.210 109 K C 2.143 178.627 176.600 -0.193 0.000 1.049 109 K CA 1.602 57.788 56.287 -0.169 0.000 0.929 109 K CB -0.162 32.306 32.500 -0.054 0.000 0.714 109 K HN 0.275 nan 8.250 nan 0.000 0.440 110 A N 1.308 124.114 122.820 -0.025 0.000 1.877 110 A HA -0.133 4.188 4.320 0.002 0.000 0.216 110 A C 2.165 179.768 177.584 0.032 0.000 1.186 110 A CA 1.507 53.571 52.037 0.044 0.000 0.620 110 A CB -0.658 18.374 19.000 0.054 0.000 0.822 110 A HN 0.354 nan 8.150 nan 0.000 0.443 111 L N -0.601 120.633 121.223 0.017 0.000 2.156 111 L HA -0.104 4.237 4.340 0.002 0.000 0.208 111 L C 2.462 179.368 176.870 0.061 0.000 1.095 111 L CA 0.601 55.462 54.840 0.034 0.000 0.770 111 L CB -0.487 41.593 42.059 0.036 0.000 0.914 111 L HN 0.233 nan 8.230 nan 0.000 0.439 112 V N -0.556 119.373 119.914 0.026 0.000 2.343 112 V HA -0.297 3.824 4.120 0.002 0.000 0.247 112 V C 2.545 178.717 176.094 0.130 0.000 1.051 112 V CA 1.658 64.021 62.300 0.105 0.000 1.036 112 V CB -0.734 31.027 31.823 -0.103 0.000 0.654 112 V HN 0.459 nan 8.190 nan 0.000 0.451 113 H N -0.244 118.896 119.070 0.118 0.000 2.389 113 H HA -0.124 4.433 4.556 0.002 0.000 0.299 113 H C 2.314 177.670 175.328 0.047 0.000 1.081 113 H CA 1.750 57.852 56.048 0.091 0.000 1.345 113 H CB -0.120 29.686 29.762 0.074 0.000 1.393 113 H HN 0.598 nan 8.280 nan 0.000 0.520 114 E N 1.238 121.520 120.200 0.136 0.000 2.047 114 E HA -0.133 4.218 4.350 0.002 0.000 0.191 114 E C 1.740 178.316 176.600 -0.041 0.000 0.987 114 E CA 1.122 57.548 56.400 0.044 0.000 0.799 114 E CB 0.218 29.932 29.700 0.023 0.000 0.752 114 E HN 0.343 nan 8.360 nan 0.000 0.449 115 K N -1.219 119.123 120.400 -0.097 0.000 2.186 115 K HA 0.014 4.335 4.320 0.002 0.000 0.202 115 K C 1.484 177.734 176.600 -0.583 0.000 1.052 115 K CA 0.855 56.925 56.287 -0.363 0.000 0.965 115 K CB 0.180 32.359 32.500 -0.536 0.000 0.746 115 K HN 0.141 nan 8.250 nan 0.000 0.457 116 F N -0.542 119.243 119.950 -0.275 0.000 2.532 116 F HA 0.283 4.811 4.527 0.001 0.000 0.278 116 F C 1.182 176.713 175.800 -0.448 0.000 0.975 116 F CA 0.408 58.042 58.000 -0.610 0.000 1.292 116 F CB 0.742 38.982 39.000 -1.268 0.000 1.112 116 F HN 0.098 nan 8.300 nan 0.000 0.703 117 G N -0.182 108.640 108.800 0.036 0.000 2.315 117 G HA2 0.004 3.965 3.960 0.002 0.000 0.296 117 G HA3 0.004 3.965 3.960 0.002 0.000 0.296 117 G C -1.888 173.250 174.900 0.397 0.000 1.289 117 G CA -0.913 44.311 45.100 0.208 0.000 0.996 117 G HN -0.002 nan 8.290 nan 0.000 0.487 118 D N 0.501 121.056 120.400 0.259 0.000 2.414 118 D HA 0.588 5.229 4.640 0.002 0.000 0.242 118 D C 0.904 177.408 176.300 0.339 0.000 1.129 118 D CA 2.290 56.389 54.000 0.165 0.000 0.885 118 D CB 0.833 41.641 40.800 0.013 0.000 1.198 118 D HN 1.842 nan 8.370 nan 0.000 0.437 119 G N 1.502 110.508 108.800 0.344 0.000 2.260 119 G HA2 0.175 4.136 3.960 0.002 0.000 0.250 119 G HA3 0.175 4.136 3.960 0.002 0.000 0.250 119 G C -0.960 174.087 174.900 0.244 0.000 1.340 119 G CA -0.206 45.020 45.100 0.211 0.000 1.056 119 G HN 0.848 nan 8.290 nan 0.000 0.471 120 I N -2.410 118.222 120.570 0.102 0.000 3.074 120 I HA 0.809 4.980 4.170 0.002 0.000 0.310 120 I C -0.766 175.364 176.117 0.022 0.000 1.153 120 I CA -1.586 59.745 61.300 0.051 0.000 0.993 120 I CB 2.159 40.155 38.000 -0.007 0.000 1.237 120 I HN 0.412 nan 8.210 nan 0.000 0.443 121 I N 2.533 123.079 120.570 -0.040 0.000 2.315 121 I HA 0.260 4.430 4.170 0.002 0.000 0.291 121 I C 0.685 176.771 176.117 -0.052 0.000 1.006 121 I CA 0.058 61.312 61.300 -0.076 0.000 1.265 121 I CB 1.111 39.045 38.000 -0.109 0.000 1.387 121 I HN 0.719 nan 8.210 nan 0.000 0.475 122 S N 4.381 120.066 115.700 -0.026 0.000 2.572 122 S HA 0.379 4.850 4.470 0.002 0.000 0.279 122 S C 0.911 175.477 174.600 -0.056 0.000 1.341 122 S CA -0.049 58.135 58.200 -0.027 0.000 1.043 122 S CB 0.838 64.045 63.200 0.012 0.000 0.887 122 S HN 0.739 nan 8.310 nan 0.000 0.516 123 A N 4.613 127.332 122.820 -0.168 0.000 2.430 123 A HA 0.342 4.663 4.320 0.002 0.000 0.243 123 A C 1.092 178.581 177.584 -0.158 0.000 1.254 123 A CA -0.219 51.574 52.037 -0.407 0.000 0.914 123 A CB -0.117 18.645 19.000 -0.396 0.000 0.998 123 A HN 0.740 nan 8.150 nan 0.000 0.515 124 I N -1.099 119.473 120.570 0.004 0.000 3.570 124 I HA 0.093 4.264 4.170 0.002 0.000 0.270 124 I C 0.369 176.562 176.117 0.127 0.000 1.162 124 I CA 0.494 61.832 61.300 0.064 0.000 1.413 124 I CB -0.775 37.236 38.000 0.018 0.000 1.437 124 I HN 0.270 nan 8.210 nan 0.000 0.457 125 N N 2.210 120.973 118.700 0.106 0.000 2.739 125 N HA 0.090 4.831 4.740 0.002 0.000 0.266 125 N C -1.494 174.122 175.510 0.177 0.000 1.168 125 N CA 0.143 53.253 53.050 0.099 0.000 1.055 125 N CB -0.451 38.066 38.487 0.049 0.000 1.393 125 N HN 0.039 nan 8.380 nan 0.000 0.514 126 F N 2.153 122.099 119.950 -0.007 0.000 2.654 126 F HA 0.389 4.917 4.527 0.002 0.000 0.314 126 F C -1.607 174.197 175.800 0.006 0.000 1.116 126 F CA -0.845 57.152 58.000 -0.005 0.000 1.017 126 F CB 1.045 40.042 39.000 -0.006 0.000 1.285 126 F HN 0.251 nan 8.300 nan 0.000 0.448 127 K N 6.267 126.083 120.400 -0.972 0.000 2.512 127 K HA 0.857 5.178 4.320 0.002 0.000 0.263 127 K C -2.095 173.892 176.600 -1.022 0.000 0.966 127 K CA -1.039 54.810 56.287 -0.730 0.000 0.851 127 K CB 2.890 35.198 32.500 -0.319 0.000 1.395 127 K HN 0.756 nan 8.250 nan 0.000 0.440 128 L N -0.767 120.155 121.223 -0.502 0.000 2.359 128 L HA 0.711 5.052 4.340 0.002 0.000 0.256 128 L C -1.741 175.048 176.870 -0.135 0.000 1.026 128 L CA -0.554 54.109 54.840 -0.295 0.000 0.828 128 L CB 2.202 44.270 42.059 0.014 0.000 1.406 128 L HN 1.087 nan 8.230 nan 0.000 0.413 129 D N 0.734 121.080 120.400 -0.091 0.000 2.609 129 D HA 0.532 5.173 4.640 0.002 0.000 0.239 129 D C -1.559 174.725 176.300 -0.025 0.000 1.229 129 D CA -0.380 53.590 54.000 -0.051 0.000 0.808 129 D CB 2.928 43.699 40.800 -0.049 0.000 1.448 129 D HN 0.429 nan 8.370 nan 0.000 0.433 130 V N 0.912 120.819 119.914 -0.013 0.000 2.444 130 V HA 0.432 4.553 4.120 0.002 0.000 0.294 130 V C -0.135 175.968 176.094 0.015 0.000 1.022 130 V CA -0.643 61.662 62.300 0.009 0.000 0.850 130 V CB 1.574 33.402 31.823 0.008 0.000 0.992 130 V HN 0.428 nan 8.190 nan 0.000 0.426 131 K N 3.382 123.795 120.400 0.022 0.000 2.316 131 K HA 0.530 4.850 4.320 0.002 0.000 0.251 131 K C -0.782 175.834 176.600 0.027 0.000 0.934 131 K CA -0.938 55.361 56.287 0.020 0.000 0.802 131 K CB 3.016 35.523 32.500 0.012 0.000 1.171 131 K HN 0.558 nan 8.250 nan 0.000 0.426 132 K N 2.643 123.059 120.400 0.025 0.000 2.211 132 K HA 0.333 4.654 4.320 0.002 0.000 0.275 132 K C -1.128 175.484 176.600 0.020 0.000 1.024 132 K CA -0.446 55.857 56.287 0.026 0.000 0.887 132 K CB 1.012 33.529 32.500 0.028 0.000 1.084 132 K HN 0.307 nan 8.250 nan 0.000 0.463 133 V N 2.853 122.778 119.914 0.018 0.000 2.656 133 V HA 0.443 4.564 4.120 0.002 0.000 0.307 133 V C -0.222 175.880 176.094 0.013 0.000 1.051 133 V CA -1.169 61.139 62.300 0.014 0.000 0.893 133 V CB 1.581 33.411 31.823 0.011 0.000 0.999 133 V HN 0.994 nan 8.190 nan 0.000 0.426 134 A N 2.393 125.220 122.820 0.011 0.000 2.462 134 A HA 0.345 4.666 4.320 0.002 0.000 0.243 134 A C 0.040 177.630 177.584 0.009 0.000 1.076 134 A CA 0.041 52.084 52.037 0.010 0.000 0.773 134 A CB 0.115 19.120 19.000 0.009 0.000 1.010 134 A HN 0.853 nan 8.150 nan 0.000 0.493 135 D N 2.220 122.625 120.400 0.009 0.000 2.264 135 D HA 0.296 4.937 4.640 0.002 0.000 0.250 135 D C -1.495 174.809 176.300 0.006 0.000 1.113 135 D CA -1.673 52.331 54.000 0.007 0.000 0.871 135 D CB 1.424 42.228 40.800 0.008 0.000 1.167 135 D HN 0.214 nan 8.370 nan 0.000 0.447 136 P HA -0.043 nan 4.420 nan 0.000 0.223 136 P C 0.372 177.675 177.300 0.005 0.000 1.151 136 P CA 0.851 63.953 63.100 0.004 0.000 0.787 136 P CB 0.337 32.039 31.700 0.003 0.000 0.788 137 E N -0.273 119.930 120.200 0.005 0.000 2.489 137 E HA 0.330 4.681 4.350 0.002 0.000 0.193 137 E C 0.609 177.213 176.600 0.005 0.000 1.057 137 E CA 0.098 56.501 56.400 0.005 0.000 0.866 137 E CB -0.128 29.575 29.700 0.005 0.000 0.916 137 E HN 0.200 nan 8.360 nan 0.000 0.500 138 G N -0.144 108.660 108.800 0.006 0.000 2.697 138 G HA2 0.279 4.240 3.960 0.002 0.000 0.684 138 G HA3 0.279 4.240 3.960 0.002 0.000 0.684 138 G C 0.097 175.002 174.900 0.008 0.000 1.274 138 G CA -0.609 44.495 45.100 0.007 0.000 0.806 138 G HN 0.536 nan 8.290 nan 0.000 0.644 139 G N 0.504 109.309 108.800 0.009 0.000 2.545 139 G HA2 0.345 4.306 3.960 0.002 0.000 0.216 139 G HA3 0.345 4.306 3.960 0.002 0.000 0.216 139 G C -0.362 174.546 174.900 0.012 0.000 1.314 139 G CA 0.560 45.666 45.100 0.011 0.000 0.906 139 G HN 1.561 nan 8.290 nan 0.000 0.563 140 E N -0.311 119.898 120.200 0.014 0.000 2.343 140 E HA 0.690 5.041 4.350 0.002 0.000 0.270 140 E C -0.210 176.400 176.600 0.017 0.000 0.895 140 E CA -0.905 55.505 56.400 0.016 0.000 0.767 140 E CB 2.088 31.800 29.700 0.020 0.000 1.248 140 E HN 0.617 nan 8.360 nan 0.000 0.440 141 R N 0.458 120.969 120.500 0.018 0.000 2.807 141 R HA 0.749 5.090 4.340 0.002 0.000 0.276 141 R C -1.141 175.175 176.300 0.027 0.000 0.979 141 R CA -1.072 55.040 56.100 0.019 0.000 0.928 141 R CB 1.963 32.271 30.300 0.013 0.000 1.191 141 R HN 0.486 nan 8.270 nan 0.000 0.471 142 A N 1.663 124.505 122.820 0.036 0.000 2.292 142 A HA 0.515 4.836 4.320 0.002 0.000 0.319 142 A C -0.503 177.111 177.584 0.049 0.000 1.206 142 A CA -0.597 51.472 52.037 0.053 0.000 0.835 142 A CB 1.107 20.159 19.000 0.088 0.000 1.164 142 A HN 0.389 nan 8.150 nan 0.000 0.505 143 V N 4.439 124.378 119.914 0.043 0.000 2.313 143 V HA 0.284 4.404 4.120 0.002 0.000 0.278 143 V C -0.595 175.526 176.094 0.045 0.000 1.017 143 V CA -0.004 62.317 62.300 0.035 0.000 0.823 143 V CB 0.623 32.457 31.823 0.018 0.000 1.010 143 V HN 0.710 nan 8.190 nan 0.000 0.443 144 I N 4.242 124.853 120.570 0.068 0.000 2.321 144 I HA 0.390 4.560 4.170 0.002 0.000 0.291 144 I C 0.456 176.601 176.117 0.047 0.000 0.998 144 I CA 0.348 61.692 61.300 0.073 0.000 1.227 144 I CB 1.798 39.889 38.000 0.152 0.000 1.368 144 I HN 0.460 nan 8.210 nan 0.000 0.466 145 T N 7.505 122.066 114.554 0.012 0.000 2.772 145 T HA 0.563 4.914 4.350 0.002 0.000 0.288 145 T C -0.192 174.487 174.700 -0.035 0.000 0.994 145 T CA -0.472 61.623 62.100 -0.007 0.000 0.951 145 T CB 0.490 69.341 68.868 -0.028 0.000 0.933 145 T HN 0.244 nan 8.240 nan 0.000 0.447 146 L N 3.725 124.957 121.223 0.015 0.000 2.272 146 L HA 0.574 4.915 4.340 0.002 0.000 0.289 146 L C -0.157 176.712 176.870 -0.001 0.000 1.032 146 L CA -0.762 54.114 54.840 0.060 0.000 0.810 146 L CB 1.018 43.233 42.059 0.259 0.000 1.205 146 L HN 0.531 nan 8.230 nan 0.000 0.422 147 D N 2.998 123.267 120.400 -0.218 0.000 2.402 147 D HA 0.536 5.177 4.640 0.002 0.000 0.252 147 D C -0.537 175.716 176.300 -0.079 0.000 1.294 147 D CA -0.150 53.775 54.000 -0.125 0.000 0.948 147 D CB 1.828 42.527 40.800 -0.168 0.000 1.202 147 D HN 0.595 nan 8.370 nan 0.000 0.561 148 G N 2.231 111.094 108.800 0.106 0.000 2.571 148 G HA2 0.440 4.401 3.960 0.002 0.000 0.304 148 G HA3 0.440 4.401 3.960 0.002 0.000 0.304 148 G C -0.754 174.187 174.900 0.069 0.000 1.314 148 G CA -0.890 44.328 45.100 0.196 0.000 0.975 148 G HN 0.381 nan 8.290 nan 0.000 0.485 149 K N 0.271 120.709 120.400 0.062 0.000 2.326 149 K HA 0.226 4.547 4.320 0.002 0.000 0.275 149 K C -0.726 175.874 176.600 -0.001 0.000 1.018 149 K CA -0.526 55.782 56.287 0.034 0.000 0.962 149 K CB 0.438 32.954 32.500 0.027 0.000 0.953 149 K HN 0.491 nan 8.250 nan 0.000 0.475 150 Y N 5.311 125.517 120.300 -0.155 0.000 2.402 150 Y HA 0.246 4.796 4.550 0.001 0.000 0.333 150 Y C -1.124 174.737 175.900 -0.065 0.000 1.076 150 Y CA -0.362 57.609 58.100 -0.215 0.000 1.299 150 Y CB 0.362 38.656 38.460 -0.277 0.000 1.197 150 Y HN 0.369 nan 8.280 nan 0.000 0.517 151 L N 10.034 130.909 121.223 -0.581 0.000 2.319 151 L HA 0.462 4.803 4.340 0.002 0.000 0.281 151 L C -2.344 174.070 176.870 -0.761 0.000 1.005 151 L CA -2.177 52.337 54.840 -0.542 0.000 0.828 151 L CB 1.706 43.622 42.059 -0.238 0.000 1.227 151 L HN 0.536 nan 8.230 nan 0.000 0.415 152 P HA 0.136 nan 4.420 nan 0.000 0.277 152 P C -0.523 176.696 177.300 -0.136 0.000 1.240 152 P CA -0.326 62.515 63.100 -0.431 0.000 0.798 152 P CB 1.153 32.749 31.700 -0.173 0.000 0.979 153 T N 3.250 117.800 114.554 -0.007 0.000 2.728 153 T HA 0.265 4.616 4.350 0.002 0.000 0.296 153 T C 0.122 174.859 174.700 0.062 0.000 0.940 153 T CA -0.162 61.961 62.100 0.038 0.000 1.013 153 T CB 0.053 68.956 68.868 0.058 0.000 0.912 153 T HN 0.258 nan 8.240 nan 0.000 0.484 154 K N 3.394 123.839 120.400 0.076 0.000 2.267 154 K HA 0.571 4.892 4.320 0.002 0.000 0.246 154 K C -2.350 174.323 176.600 0.122 0.000 0.954 154 K CA -1.996 54.342 56.287 0.084 0.000 0.824 154 K CB 1.055 33.600 32.500 0.075 0.000 1.167 154 K HN 0.312 nan 8.250 nan 0.000 0.431 155 P HA 0.081 nan 4.420 nan 0.000 0.269 155 P C -1.023 176.343 177.300 0.111 0.000 1.215 155 P CA -0.126 62.983 63.100 0.014 0.000 0.780 155 P CB 0.248 31.928 31.700 -0.032 0.000 0.898 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.528 4.527 0.001 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