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_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 38.007 38.000 0.011 0.000 1.214 3 Q N 4.276 124.082 119.800 0.010 0.000 2.372 3 Q HA 0.688 5.028 4.340 -0.000 0.000 0.273 3 Q C -1.281 174.723 176.000 0.007 0.000 1.078 3 Q CA -0.764 55.043 55.803 0.007 0.000 0.806 3 Q CB 2.351 31.093 28.738 0.007 0.000 1.332 3 Q HN 0.700 nan 8.270 nan 0.000 0.435 4 S N 0.846 116.548 115.700 0.005 0.000 2.569 4 S HA 0.647 5.117 4.470 -0.000 0.000 0.280 4 S C -0.546 174.054 174.600 0.001 0.000 1.111 4 S CA -0.876 57.326 58.200 0.003 0.000 0.887 4 S CB 2.408 65.609 63.200 0.003 0.000 1.095 4 S HN 0.362 nan 8.310 nan 0.000 0.476 5 Q N 0.813 120.612 119.800 -0.001 0.000 2.215 5 Q HA 0.534 4.874 4.340 -0.000 0.000 0.256 5 Q C 0.558 176.556 176.000 -0.004 0.000 0.972 5 Q CA -0.560 55.241 55.803 -0.003 0.000 0.889 5 Q CB 1.746 30.480 28.738 -0.005 0.000 1.281 5 Q HN 0.934 nan 8.270 nan 0.000 0.456 6 I N -2.574 117.993 120.570 -0.005 0.000 4.557 6 I HA 0.362 4.532 4.170 -0.000 0.000 0.333 6 I C 0.043 176.157 176.117 -0.006 0.000 1.332 6 I CA -0.281 61.016 61.300 -0.005 0.000 1.240 6 I CB 0.724 38.721 38.000 -0.004 0.000 1.312 6 I HN 0.232 nan 8.210 nan 0.000 0.457 7 N N 2.407 121.104 118.700 -0.006 0.000 2.491 7 N HA 0.276 5.015 4.740 -0.000 0.000 0.274 7 N C 0.914 176.419 175.510 -0.008 0.000 1.023 7 N CA -0.784 52.262 53.050 -0.006 0.000 0.902 7 N CB 1.515 39.999 38.487 -0.005 0.000 1.267 7 N HN 0.302 nan 8.380 nan 0.000 0.503 8 R N 2.885 123.379 120.500 -0.010 0.000 2.200 8 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 8 R C 0.175 176.469 176.300 -0.010 0.000 1.127 8 R CA 0.988 57.081 56.100 -0.012 0.000 0.989 8 R CB -0.275 30.016 30.300 -0.014 0.000 0.869 8 R HN 0.369 nan 8.270 nan 0.000 0.459 9 N N 1.200 119.896 118.700 -0.008 0.000 2.381 9 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 9 N C 1.676 177.183 175.510 -0.005 0.000 1.025 9 N CA 0.951 53.997 53.050 -0.006 0.000 0.888 9 N CB -0.071 38.413 38.487 -0.005 0.000 0.965 9 N HN 0.257 nan 8.380 nan 0.000 0.438 10 I N 1.177 121.744 120.570 -0.005 0.000 2.127 10 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 10 I C 2.142 178.256 176.117 -0.004 0.000 1.075 10 I CA 1.200 62.498 61.300 -0.004 0.000 1.334 10 I CB -0.717 37.281 38.000 -0.004 0.000 1.040 10 I HN 0.102 nan 8.210 nan 0.000 0.405 11 R N 0.496 120.991 120.500 -0.007 0.000 2.115 11 R HA 0.036 4.375 4.340 -0.000 0.000 0.226 11 R C 2.290 178.585 176.300 -0.009 0.000 1.100 11 R CA 0.658 56.753 56.100 -0.009 0.000 0.980 11 R CB -0.509 29.782 30.300 -0.016 0.000 0.875 11 R HN 0.408 nan 8.270 nan 0.000 0.445 12 L N 0.577 121.795 121.223 -0.009 0.000 2.109 12 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 12 L C 1.673 178.543 176.870 -0.000 0.000 1.086 12 L CA 1.098 55.934 54.840 -0.006 0.000 0.760 12 L CB -0.406 41.649 42.059 -0.007 0.000 0.910 12 L HN 0.032 nan 8.230 nan 0.000 0.437 13 D N 0.154 120.554 120.400 -0.000 0.000 2.144 13 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 13 D C 2.061 178.363 176.300 0.004 0.000 0.978 13 D CA 0.972 54.973 54.000 0.002 0.000 0.833 13 D CB -0.081 40.720 40.800 0.001 0.000 0.961 13 D HN 0.133 nan 8.370 nan 0.000 0.470 14 L N 1.095 122.319 121.223 0.003 0.000 2.046 14 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 14 L C 2.117 178.993 176.870 0.011 0.000 1.077 14 L CA 1.826 56.669 54.840 0.005 0.000 0.747 14 L CB -0.875 41.186 42.059 0.003 0.000 0.896 14 L HN -0.027 nan 8.230 nan 0.000 0.432 15 A N -0.582 122.245 122.820 0.011 0.000 1.917 15 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 15 A C 2.004 179.606 177.584 0.029 0.000 1.182 15 A CA 2.121 54.172 52.037 0.023 0.000 0.633 15 A CB -0.932 18.078 19.000 0.016 0.000 0.819 15 A HN 0.591 nan 8.150 nan 0.000 0.448 16 D N -0.115 120.297 120.400 0.020 0.000 2.144 16 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 16 D C 2.245 178.555 176.300 0.016 0.000 0.978 16 D CA 1.428 55.440 54.000 0.020 0.000 0.833 16 D CB -0.465 40.343 40.800 0.014 0.000 0.961 16 D HN 0.448 nan 8.370 nan 0.000 0.470 17 A N 0.919 123.746 122.820 0.012 0.000 1.902 17 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 17 A C 2.377 179.965 177.584 0.007 0.000 1.181 17 A CA 0.798 52.839 52.037 0.007 0.000 0.623 17 A CB -0.731 18.272 19.000 0.005 0.000 0.818 17 A HN 0.167 nan 8.150 nan 0.000 0.443 18 I N -0.225 120.353 120.570 0.014 0.000 2.208 18 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 18 I C 2.358 178.479 176.117 0.008 0.000 1.097 18 I CA 1.291 62.600 61.300 0.015 0.000 1.363 18 I CB -0.284 37.737 38.000 0.035 0.000 1.051 18 I HN 0.317 nan 8.210 nan 0.000 0.413 19 L N -0.436 120.802 121.223 0.024 0.000 2.093 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 19 L C 2.520 179.383 176.870 -0.011 0.000 1.085 19 L CA 0.809 55.657 54.840 0.014 0.000 0.755 19 L CB -0.518 41.573 42.059 0.053 0.000 0.904 19 L HN 0.287 nan 8.230 nan 0.000 0.435 20 L N -0.653 120.568 121.223 -0.004 0.000 2.056 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 20 L C 2.749 179.607 176.870 -0.020 0.000 1.078 20 L CA 1.863 56.697 54.840 -0.010 0.000 0.749 20 L CB -0.525 41.532 42.059 -0.004 0.000 0.901 20 L HN 0.181 nan 8.230 nan 0.000 0.433 21 S N -0.639 115.049 115.700 -0.020 0.000 2.356 21 S HA -0.287 4.183 4.470 -0.000 0.000 0.223 21 S C 2.237 176.811 174.600 -0.044 0.000 1.032 21 S CA 1.748 59.933 58.200 -0.026 0.000 1.005 21 S CB -0.398 62.790 63.200 -0.019 0.000 0.867 21 S HN 0.546 nan 8.310 nan 0.000 0.449 22 K N 0.512 120.873 120.400 -0.064 0.000 2.063 22 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 22 K C 2.135 178.673 176.600 -0.103 0.000 1.048 22 K CA 1.371 57.591 56.287 -0.111 0.000 0.928 22 K CB -0.557 31.829 32.500 -0.189 0.000 0.713 22 K HN 0.433 nan 8.250 nan 0.000 0.442 23 A N 1.262 124.036 122.820 -0.076 0.000 1.897 23 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 23 A C 1.892 179.449 177.584 -0.044 0.000 1.181 23 A CA 1.507 53.508 52.037 -0.060 0.000 0.620 23 A CB -0.322 18.656 19.000 -0.037 0.000 0.821 23 A HN 0.311 nan 8.150 nan 0.000 0.443 24 K N -0.065 120.313 120.400 -0.036 0.000 2.103 24 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 24 K C 1.575 178.156 176.600 -0.030 0.000 1.048 24 K CA 1.653 57.924 56.287 -0.027 0.000 0.930 24 K CB -0.134 32.353 32.500 -0.022 0.000 0.716 24 K HN 0.400 nan 8.250 nan 0.000 0.444 25 K N 0.544 120.921 120.400 -0.039 0.000 2.487 25 K HA -0.054 4.266 4.320 -0.000 0.000 0.192 25 K C -0.152 176.421 176.600 -0.045 0.000 1.027 25 K CA 0.274 56.537 56.287 -0.039 0.000 1.054 25 K CB 0.206 32.681 32.500 -0.043 0.000 0.824 25 K HN 0.038 nan 8.250 nan 0.000 0.510 26 D N 1.071 121.439 120.400 -0.052 0.000 2.751 26 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 26 D C -0.983 175.275 176.300 -0.070 0.000 1.149 26 D CA 0.560 54.527 54.000 -0.054 0.000 0.682 26 D CB -1.080 39.699 40.800 -0.035 0.000 1.068 26 D HN 0.161 nan 8.370 nan 0.000 0.429 27 L N 0.274 121.436 121.223 -0.102 0.000 2.399 27 L HA 0.407 4.747 4.340 -0.000 0.000 0.266 27 L C 1.067 177.824 176.870 -0.187 0.000 1.114 27 L CA -0.360 54.407 54.840 -0.123 0.000 0.804 27 L CB 1.384 43.362 42.059 -0.134 0.000 1.146 27 L HN 0.211 nan 8.230 nan 0.000 0.451 28 S N 0.485 116.094 115.700 -0.151 0.000 2.617 28 S HA 0.359 4.829 4.470 -0.000 0.000 0.283 28 S C 0.737 175.227 174.600 -0.183 0.000 1.189 28 S CA -0.655 57.453 58.200 -0.155 0.000 1.036 28 S CB 0.925 64.107 63.200 -0.030 0.000 1.014 28 S HN 0.398 nan 8.310 nan 0.000 0.522 29 F N 1.191 121.145 119.950 0.006 0.000 2.171 29 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 29 F C 2.770 178.576 175.800 0.010 0.000 1.090 29 F CA 1.292 59.296 58.000 0.006 0.000 1.293 29 F CB -1.075 37.927 39.000 0.003 0.000 1.013 29 F HN 0.795 nan 8.300 nan 0.000 0.486 30 A N 0.600 123.525 122.820 0.175 0.000 1.908 30 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 30 A C 2.227 179.852 177.584 0.068 0.000 1.181 30 A CA 1.973 54.072 52.037 0.104 0.000 0.627 30 A CB -0.898 18.147 19.000 0.075 0.000 0.818 30 A HN 0.564 nan 8.150 nan 0.000 0.445 31 E N -0.229 119.995 120.200 0.040 0.000 2.152 31 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 31 E C 1.882 178.495 176.600 0.023 0.000 0.983 31 E CA 1.156 57.568 56.400 0.019 0.000 0.818 31 E CB -0.467 29.232 29.700 -0.003 0.000 0.758 31 E HN 0.621 nan 8.360 nan 0.000 0.467 32 I N 1.844 122.431 120.570 0.028 0.000 2.226 32 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 32 I C 2.607 178.763 176.117 0.064 0.000 1.100 32 I CA 1.332 62.655 61.300 0.039 0.000 1.374 32 I CB -0.204 37.825 38.000 0.049 0.000 1.057 32 I HN 0.208 nan 8.210 nan 0.000 0.413 33 A N -0.522 122.350 122.820 0.087 0.000 2.123 33 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 33 A C 0.900 178.520 177.584 0.060 0.000 1.152 33 A CA 0.167 52.255 52.037 0.084 0.000 0.728 33 A CB -0.559 18.501 19.000 0.100 0.000 0.814 33 A HN 0.387 nan 8.150 nan 0.000 0.464 34 D N -0.908 119.521 120.400 0.048 0.000 2.531 34 D HA 0.332 4.972 4.640 -0.000 0.000 0.239 34 D C 1.321 177.638 176.300 0.028 0.000 1.144 34 D CA 1.791 55.811 54.000 0.034 0.000 0.869 34 D CB 0.096 40.911 40.800 0.026 0.000 1.160 34 D HN 0.534 nan 8.370 nan 0.000 0.484 35 G N 2.416 111.230 108.800 0.023 0.000 2.176 35 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 35 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 35 G C 1.092 176.006 174.900 0.022 0.000 0.979 35 G CA 0.860 45.971 45.100 0.019 0.000 0.641 35 G HN 0.766 nan 8.290 nan 0.000 0.530 36 T N -2.187 112.385 114.554 0.031 0.000 3.067 36 T HA 0.422 4.772 4.350 -0.000 0.000 0.257 36 T C 2.544 177.258 174.700 0.024 0.000 1.105 36 T CA 1.735 63.856 62.100 0.036 0.000 1.104 36 T CB 0.286 69.190 68.868 0.059 0.000 0.925 36 T HN 2.191 nan 8.240 nan 0.000 0.498 37 G N 1.169 109.979 108.800 0.017 0.000 2.176 37 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 37 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 37 G C -0.104 174.792 174.900 -0.006 0.000 0.979 37 G CA 0.278 45.379 45.100 0.001 0.000 0.641 37 G HN 0.632 nan 8.290 nan 0.000 0.530 38 L N 0.313 121.547 121.223 0.018 0.000 2.333 38 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 38 L C 0.888 177.793 176.870 0.059 0.000 1.010 38 L CA -0.826 54.026 54.840 0.020 0.000 0.818 38 L CB 1.923 44.025 42.059 0.072 0.000 1.306 38 L HN 0.255 nan 8.230 nan 0.000 0.430 39 A N 0.861 123.714 122.820 0.055 0.000 2.445 39 A HA 0.133 4.453 4.320 -0.000 0.000 0.242 39 A C 1.192 178.837 177.584 0.102 0.000 1.075 39 A CA -0.056 52.020 52.037 0.064 0.000 0.777 39 A CB 0.175 19.203 19.000 0.046 0.000 1.013 39 A HN 0.976 nan 8.150 nan 0.000 0.493 40 E N 2.254 122.495 120.200 0.068 0.000 2.118 40 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 40 E C 1.683 178.302 176.600 0.032 0.000 0.992 40 E CA 1.524 57.963 56.400 0.065 0.000 0.804 40 E CB -0.340 29.396 29.700 0.059 0.000 0.741 40 E HN 0.665 nan 8.360 nan 0.000 0.458 41 A N 0.807 123.643 122.820 0.026 0.000 1.930 41 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 41 A C 1.987 179.575 177.584 0.008 0.000 1.175 41 A CA 1.215 53.244 52.037 -0.014 0.000 0.627 41 A CB -0.798 18.198 19.000 -0.007 0.000 0.815 41 A HN 0.436 nan 8.150 nan 0.000 0.443 42 F N 0.441 120.368 119.950 -0.038 0.000 2.128 42 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 42 F C 2.259 178.049 175.800 -0.017 0.000 1.100 42 F CA 1.849 59.835 58.000 -0.023 0.000 1.260 42 F CB -0.183 38.808 39.000 -0.016 0.000 1.009 42 F HN 0.023 nan 8.300 nan 0.000 0.476 43 V N -0.219 119.759 119.914 0.107 0.000 2.343 43 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 43 V C 2.307 178.372 176.094 -0.048 0.000 1.051 43 V CA 2.406 64.733 62.300 0.045 0.000 1.036 43 V CB -1.166 30.731 31.823 0.124 0.000 0.654 43 V HN 0.412 nan 8.190 nan 0.000 0.451 44 T N 0.472 114.986 114.554 -0.066 0.000 2.746 44 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 44 T C 2.075 176.643 174.700 -0.219 0.000 1.039 44 T CA 1.649 63.642 62.100 -0.179 0.000 1.142 44 T CB -0.463 68.167 68.868 -0.396 0.000 0.866 44 T HN 0.575 nan 8.240 nan 0.000 0.444 45 A N 1.454 124.129 122.820 -0.242 0.000 1.940 45 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 45 A C 2.644 180.077 177.584 -0.251 0.000 1.176 45 A CA 1.913 53.800 52.037 -0.250 0.000 0.631 45 A CB -1.103 17.734 19.000 -0.271 0.000 0.814 45 A HN 0.517 nan 8.150 nan 0.000 0.446 46 A N -0.053 122.575 122.820 -0.319 0.000 1.877 46 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 46 A C 2.146 179.664 177.584 -0.110 0.000 1.186 46 A CA 1.513 53.408 52.037 -0.237 0.000 0.620 46 A CB -0.685 18.172 19.000 -0.238 0.000 0.822 46 A HN 0.492 nan 8.150 nan 0.000 0.443 47 L N -0.726 120.461 121.223 -0.060 0.000 2.081 47 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 47 L C 1.838 178.707 176.870 -0.003 0.000 1.080 47 L CA 1.038 55.884 54.840 0.009 0.000 0.754 47 L CB -0.542 41.582 42.059 0.107 0.000 0.893 47 L HN 0.353 nan 8.230 nan 0.000 0.433 48 L N -0.294 120.902 121.223 -0.045 0.000 2.627 48 L HA 0.191 4.531 4.340 -0.000 0.000 0.232 48 L C 1.273 178.109 176.870 -0.056 0.000 1.150 48 L CA 0.435 55.248 54.840 -0.045 0.000 0.917 48 L CB -0.373 41.635 42.059 -0.084 0.000 1.104 48 L HN 0.501 nan 8.230 nan 0.000 0.445 49 G N -0.138 108.624 108.800 -0.063 0.000 2.141 49 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 49 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 49 G C 0.690 175.546 174.900 -0.073 0.000 0.984 49 G CA -0.071 44.995 45.100 -0.056 0.000 0.660 49 G HN 0.365 nan 8.290 nan 0.000 0.525 50 Q N -0.800 118.934 119.800 -0.109 0.000 2.189 50 Q HA 0.271 4.611 4.340 -0.000 0.000 0.223 50 Q C 0.761 176.671 176.000 -0.149 0.000 0.828 50 Q CA 0.595 56.331 55.803 -0.111 0.000 0.967 50 Q CB 0.909 29.581 28.738 -0.110 0.000 1.139 50 Q HN 0.644 nan 8.270 nan 0.000 0.497 51 Q N -0.489 119.185 119.800 -0.210 0.000 2.553 51 Q HA 0.742 5.082 4.340 -0.000 0.000 0.293 51 Q C -1.312 174.586 176.000 -0.170 0.000 1.038 51 Q CA -0.697 54.937 55.803 -0.282 0.000 0.777 51 Q CB 2.120 30.382 28.738 -0.794 0.000 1.487 51 Q HN 0.051 nan 8.270 nan 0.000 0.426 52 A N 1.240 124.026 122.820 -0.057 0.000 2.330 52 A HA 0.737 5.057 4.320 -0.000 0.000 0.327 52 A C -0.713 176.941 177.584 0.116 0.000 1.155 52 A CA -0.525 51.529 52.037 0.028 0.000 0.803 52 A CB 0.558 19.597 19.000 0.066 0.000 1.208 52 A HN 0.545 nan 8.150 nan 0.000 0.477 53 L N 2.995 124.271 121.223 0.089 0.000 2.334 53 L HA 0.373 4.713 4.340 -0.000 0.000 0.277 53 L C -2.069 174.868 176.870 0.111 0.000 1.075 53 L CA -1.981 52.949 54.840 0.149 0.000 0.804 53 L CB 1.412 43.529 42.059 0.097 0.000 1.174 53 L HN 0.468 nan 8.230 nan 0.000 0.438 54 P HA -0.011 nan 4.420 nan 0.000 0.269 54 P C 0.158 177.488 177.300 0.050 0.000 1.217 54 P CA -0.052 63.086 63.100 0.064 0.000 0.783 54 P CB 0.708 32.436 31.700 0.046 0.000 0.898 55 A N 2.031 124.871 122.820 0.034 0.000 1.917 55 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 55 A C 1.744 179.344 177.584 0.026 0.000 1.182 55 A CA 2.082 54.135 52.037 0.027 0.000 0.633 55 A CB -1.287 17.724 19.000 0.019 0.000 0.819 55 A HN 0.506 nan 8.150 nan 0.000 0.448 56 D N -0.114 120.300 120.400 0.024 0.000 2.117 56 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 56 D C 2.248 178.565 176.300 0.028 0.000 0.987 56 D CA 1.522 55.535 54.000 0.022 0.000 0.829 56 D CB -0.464 40.346 40.800 0.017 0.000 0.961 56 D HN 0.434 nan 8.370 nan 0.000 0.460 57 A N 1.064 123.907 122.820 0.039 0.000 1.898 57 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 57 A C 2.322 179.935 177.584 0.049 0.000 1.181 57 A CA 2.139 54.206 52.037 0.051 0.000 0.620 57 A CB -0.747 18.299 19.000 0.077 0.000 0.819 57 A HN 0.224 nan 8.150 nan 0.000 0.442 58 A N -0.094 122.753 122.820 0.046 0.000 1.883 58 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 58 A C 2.269 179.869 177.584 0.027 0.000 1.186 58 A CA 1.695 53.754 52.037 0.036 0.000 0.624 58 A CB -0.520 18.500 19.000 0.032 0.000 0.822 58 A HN 0.547 nan 8.150 nan 0.000 0.444 59 R N -1.365 119.150 120.500 0.024 0.000 2.096 59 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 59 R C 2.142 178.453 176.300 0.018 0.000 1.127 59 R CA 1.396 57.507 56.100 0.018 0.000 0.968 59 R CB -0.531 29.778 30.300 0.016 0.000 0.861 59 R HN 0.505 nan 8.270 nan 0.000 0.440 60 L N 1.007 122.243 121.223 0.022 0.000 2.027 60 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 60 L C 2.325 179.208 176.870 0.021 0.000 1.074 60 L CA 1.571 56.424 54.840 0.020 0.000 0.745 60 L CB -0.537 41.536 42.059 0.024 0.000 0.898 60 L HN 0.069 nan 8.230 nan 0.000 0.433 61 V N -2.002 117.929 119.914 0.029 0.000 2.490 61 V HA -0.052 4.068 4.120 -0.000 0.000 0.250 61 V C 2.286 178.391 176.094 0.019 0.000 1.061 61 V CA 1.704 64.021 62.300 0.028 0.000 1.064 61 V CB -1.913 29.935 31.823 0.041 0.000 0.670 61 V HN 0.436 nan 8.190 nan 0.000 0.461 62 G N -0.087 108.723 108.800 0.017 0.000 2.402 62 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 62 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 62 G C 1.747 176.651 174.900 0.007 0.000 1.162 62 G CA 1.139 46.246 45.100 0.012 0.000 0.777 62 G HN 0.899 nan 8.290 nan 0.000 0.539 63 A N 1.056 123.881 122.820 0.008 0.000 1.902 63 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 63 A C 2.300 179.884 177.584 0.001 0.000 1.181 63 A CA 1.950 53.989 52.037 0.004 0.000 0.623 63 A CB -0.356 18.647 19.000 0.005 0.000 0.818 63 A HN 0.383 nan 8.150 nan 0.000 0.443 64 K N -0.711 119.690 120.400 0.002 0.000 2.147 64 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 64 K C 1.212 177.806 176.600 -0.011 0.000 1.049 64 K CA 1.161 57.445 56.287 -0.005 0.000 0.936 64 K CB -0.222 32.276 32.500 -0.004 0.000 0.722 64 K HN 0.439 nan 8.250 nan 0.000 0.446 65 L N 0.347 121.565 121.223 -0.008 0.000 2.640 65 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 65 L C -0.172 176.693 176.870 -0.009 0.000 1.123 65 L CA -0.166 54.667 54.840 -0.013 0.000 0.900 65 L CB 0.108 42.162 42.059 -0.008 0.000 1.146 65 L HN 0.176 nan 8.230 nan 0.000 0.484 66 D N 0.981 121.377 120.400 -0.005 0.000 2.723 66 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 66 D C -0.227 176.072 176.300 -0.001 0.000 1.138 66 D CA 0.587 54.585 54.000 -0.004 0.000 0.676 66 D CB -0.990 39.807 40.800 -0.006 0.000 1.069 66 D HN 0.156 nan 8.370 nan 0.000 0.430 67 L N 0.604 121.828 121.223 0.001 0.000 2.395 67 L HA 0.316 4.655 4.340 -0.000 0.000 0.269 67 L C 1.341 178.213 176.870 0.003 0.000 1.133 67 L CA -0.705 54.136 54.840 0.003 0.000 0.812 67 L CB 0.583 42.645 42.059 0.006 0.000 1.125 67 L HN 0.154 nan 8.230 nan 0.000 0.452 68 D N 0.619 121.021 120.400 0.003 0.000 2.414 68 D HA 0.005 4.645 4.640 -0.000 0.000 0.251 68 D C 0.630 176.932 176.300 0.004 0.000 1.252 68 D CA -0.423 53.578 54.000 0.003 0.000 0.999 68 D CB 0.650 41.451 40.800 0.002 0.000 1.093 68 D HN 0.353 nan 8.370 nan 0.000 0.515 69 E N -0.382 119.821 120.200 0.004 0.000 2.150 69 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 69 E C 1.216 177.819 176.600 0.005 0.000 0.985 69 E CA 0.897 57.300 56.400 0.005 0.000 0.814 69 E CB -0.173 29.530 29.700 0.004 0.000 0.752 69 E HN 0.486 nan 8.360 nan 0.000 0.466 70 D N 0.205 120.607 120.400 0.004 0.000 2.178 70 D HA -0.040 4.599 4.640 -0.000 0.000 0.202 70 D C 1.958 178.261 176.300 0.005 0.000 0.974 70 D CA 0.722 54.725 54.000 0.004 0.000 0.841 70 D CB -0.101 40.701 40.800 0.003 0.000 0.953 70 D HN -0.032 nan 8.370 nan 0.000 0.478 71 S N 0.121 115.824 115.700 0.005 0.000 2.368 71 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 71 S C 2.151 176.755 174.600 0.007 0.000 1.029 71 S CA 0.384 58.587 58.200 0.006 0.000 0.988 71 S CB -0.050 63.154 63.200 0.005 0.000 0.838 71 S HN 0.258 nan 8.310 nan 0.000 0.462 72 I N 1.041 121.617 120.570 0.009 0.000 2.226 72 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 72 I C 2.289 178.413 176.117 0.012 0.000 1.100 72 I CA 0.846 62.153 61.300 0.011 0.000 1.374 72 I CB -0.286 37.721 38.000 0.011 0.000 1.057 72 I HN 0.233 nan 8.210 nan 0.000 0.413 73 L N 0.574 121.803 121.223 0.009 0.000 2.046 73 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 73 L C 2.281 179.157 176.870 0.009 0.000 1.077 73 L CA 1.774 56.620 54.840 0.009 0.000 0.747 73 L CB -0.429 41.634 42.059 0.007 0.000 0.896 73 L HN 0.133 nan 8.230 nan 0.000 0.432 74 L N -1.269 119.957 121.223 0.006 0.000 2.083 74 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 74 L C 2.389 179.261 176.870 0.004 0.000 1.083 74 L CA 1.075 55.918 54.840 0.004 0.000 0.752 74 L CB -0.442 41.618 42.059 0.002 0.000 0.899 74 L HN 0.295 nan 8.230 nan 0.000 0.433 75 L N -0.951 120.276 121.223 0.006 0.000 2.362 75 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 75 L C 1.269 178.146 176.870 0.012 0.000 1.134 75 L CA 0.574 55.417 54.840 0.005 0.000 0.807 75 L CB -0.291 41.775 42.059 0.011 0.000 0.927 75 L HN 0.386 nan 8.230 nan 0.000 0.447 79 P HA 0.249 nan 4.420 nan 0.000 0.279 79 P C -0.513 176.778 177.300 -0.015 0.000 1.252 79 P CA -0.625 62.465 63.100 -0.017 0.000 0.811 79 P CB 1.596 33.277 31.700 -0.032 0.000 1.035 80 L N 3.449 124.663 121.223 -0.015 0.000 2.363 80 L HA 0.205 4.545 4.340 -0.000 0.000 0.286 80 L C 0.547 177.405 176.870 -0.020 0.000 1.106 80 L CA -0.074 54.757 54.840 -0.015 0.000 0.859 80 L CB -0.810 41.242 42.059 -0.012 0.000 1.223 80 L HN 0.411 nan 8.230 nan 0.000 0.446 81 R N 3.311 123.797 120.500 -0.023 0.000 2.582 81 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 81 R C 0.076 176.358 176.300 -0.029 0.000 1.078 81 R CA 0.068 56.150 56.100 -0.031 0.000 1.127 81 R CB 0.882 31.162 30.300 -0.033 0.000 1.038 81 R HN 0.863 nan 8.270 nan 0.000 0.500 82 G N 0.318 109.098 108.800 -0.033 0.000 2.486 82 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 82 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 82 G C 0.158 175.041 174.900 -0.029 0.000 1.313 82 G CA -0.447 44.635 45.100 -0.030 0.000 1.187 82 G HN 0.840 nan 8.290 nan 0.000 0.599 83 C N 1.378 120.657 119.300 -0.034 0.000 2.563 83 C HA 0.563 5.023 4.460 -0.000 0.000 0.268 83 C C 1.329 176.304 174.990 -0.024 0.000 1.365 83 C CA -0.364 58.634 59.018 -0.033 0.000 1.754 83 C CB -1.173 26.539 27.740 -0.046 0.000 1.932 83 C HN 0.591 nan 8.230 nan 0.000 0.536 84 I N 2.767 123.324 120.570 -0.021 0.000 2.441 84 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 84 I C 1.361 177.468 176.117 -0.017 0.000 1.049 84 I CA 0.288 61.578 61.300 -0.017 0.000 1.381 84 I CB 0.798 38.786 38.000 -0.020 0.000 1.409 84 I HN 0.177 nan 8.210 nan 0.000 0.523 85 D N 3.725 124.117 120.400 -0.014 0.000 2.104 85 D HA -0.222 4.417 4.640 -0.000 0.000 0.194 85 D C 0.564 176.855 176.300 -0.016 0.000 0.994 85 D CA 1.647 55.639 54.000 -0.013 0.000 0.830 85 D CB 0.255 41.049 40.800 -0.009 0.000 0.959 85 D HN 0.570 nan 8.370 nan 0.000 0.452 86 D N -1.626 118.760 120.400 -0.022 0.000 2.714 86 D HA 0.248 4.888 4.640 -0.000 0.000 0.264 86 D C 0.077 176.354 176.300 -0.038 0.000 1.231 86 D CA -0.302 53.684 54.000 -0.024 0.000 0.802 86 D CB -0.202 40.585 40.800 -0.021 0.000 1.319 86 D HN 0.170 nan 8.370 nan 0.000 0.528 87 R N -0.092 120.385 120.500 -0.039 0.000 2.299 87 R HA -0.204 4.136 4.340 -0.000 0.000 0.153 87 R C 0.071 176.304 176.300 -0.113 0.000 0.885 87 R CA 1.608 57.678 56.100 -0.049 0.000 1.883 87 R CB -1.104 29.175 30.300 -0.034 0.000 0.864 87 R HN 0.317 nan 8.270 nan 0.000 0.666 88 I N 2.314 122.788 120.570 -0.160 0.000 2.362 88 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 88 I C -2.110 173.921 176.117 -0.143 0.000 0.994 88 I CA -2.980 58.130 61.300 -0.316 0.000 1.158 88 I CB 0.847 38.644 38.000 -0.338 0.000 1.315 88 I HN -0.075 nan 8.210 nan 0.000 0.451 89 P HA 0.131 nan 4.420 nan 0.000 0.267 89 P C 0.940 178.295 177.300 0.091 0.000 1.200 89 P CA 0.067 63.190 63.100 0.040 0.000 0.772 89 P CB 0.540 32.304 31.700 0.106 0.000 0.855 90 T N -2.470 112.112 114.554 0.048 0.000 3.037 90 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 90 T C 0.484 175.210 174.700 0.044 0.000 1.073 90 T CA 0.099 62.210 62.100 0.018 0.000 1.091 90 T CB -0.471 68.394 68.868 -0.006 0.000 0.935 90 T HN 0.328 nan 8.240 nan 0.000 0.488 91 D N 2.563 123.009 120.400 0.077 0.000 2.390 91 D HA 0.249 4.889 4.640 -0.000 0.000 0.249 91 D C -1.558 174.822 176.300 0.134 0.000 1.144 91 D CA -2.052 51.998 54.000 0.083 0.000 0.880 91 D CB 1.479 42.328 40.800 0.082 0.000 1.182 91 D HN -0.069 nan 8.370 nan 0.000 0.451 92 P HA -0.083 nan 4.420 nan 0.000 0.215 92 P C 0.150 177.552 177.300 0.170 0.000 1.153 92 P CA 0.973 64.154 63.100 0.134 0.000 0.853 92 P CB 0.010 31.754 31.700 0.073 0.000 0.788 96 R N 0.785 121.317 120.500 0.053 0.000 2.117 96 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 96 R C 1.637 177.755 176.300 -0.305 0.000 1.143 96 R CA 2.055 58.063 56.100 -0.153 0.000 0.968 96 R CB -1.261 28.888 30.300 -0.250 0.000 0.863 96 R HN 0.421 nan 8.270 nan 0.000 0.444 97 F N -0.721 119.208 119.950 -0.036 0.000 2.186 97 F HA -0.167 4.360 4.527 0.000 0.000 0.299 97 F C 2.362 178.117 175.800 -0.076 0.000 1.090 97 F CA 0.949 58.928 58.000 -0.034 0.000 1.307 97 F CB -0.772 38.227 39.000 -0.002 0.000 1.019 97 F HN 0.021 nan 8.300 nan 0.000 0.489 98 Y N 1.198 121.429 120.300 -0.114 0.000 2.200 98 Y HA -0.118 4.431 4.550 -0.002 0.000 0.290 98 Y C 1.608 177.321 175.900 -0.311 0.000 1.137 98 Y CA 1.127 59.082 58.100 -0.243 0.000 1.163 98 Y CB -0.546 37.688 38.460 -0.377 0.000 0.988 98 Y HN 0.100 nan 8.280 nan 0.000 0.518 102 Q N 0.203 119.781 119.800 -0.370 0.000 2.170 102 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 102 Q C 1.934 177.819 176.000 -0.192 0.000 0.976 102 Q CA 2.123 57.760 55.803 -0.277 0.000 0.858 102 Q CB 0.013 28.595 28.738 -0.261 0.000 0.907 102 Q HN 0.513 nan 8.270 nan 0.000 0.433 103 V N -1.189 118.599 119.914 -0.211 0.000 2.500 103 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 103 V C 1.087 176.912 176.094 -0.449 0.000 1.039 103 V CA 1.230 63.325 62.300 -0.342 0.000 1.053 103 V CB -0.300 31.264 31.823 -0.431 0.000 0.695 103 V HN 0.229 nan 8.190 nan 0.000 0.463 104 Y N 0.480 120.737 120.300 -0.072 0.000 2.481 104 Y HA 0.408 4.959 4.550 0.002 0.000 0.247 104 Y C 2.155 178.021 175.900 -0.057 0.000 1.151 104 Y CA 0.108 58.176 58.100 -0.053 0.000 1.238 104 Y CB -0.153 38.281 38.460 -0.043 0.000 1.179 104 Y HN 0.176 nan 8.280 nan 0.000 0.524 105 G N 0.132 108.945 108.800 0.021 0.000 2.418 105 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.217 105 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.217 105 G C 1.769 176.672 174.900 0.004 0.000 1.158 105 G CA 1.812 46.910 45.100 -0.002 0.000 0.771 105 G HN 0.424 nan 8.290 nan 0.000 0.545 106 T N -1.861 112.692 114.554 -0.001 0.000 2.904 106 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 106 T C 2.303 177.018 174.700 0.026 0.000 1.059 106 T CA 1.849 63.954 62.100 0.008 0.000 1.137 106 T CB -0.529 68.340 68.868 0.002 0.000 0.879 106 T HN 0.139 nan 8.240 nan 0.000 0.467 107 T N 2.346 116.933 114.554 0.054 0.000 2.821 107 T HA 0.166 4.516 4.350 -0.000 0.000 0.267 107 T C 1.877 176.611 174.700 0.056 0.000 1.046 107 T CA 0.896 63.046 62.100 0.083 0.000 1.139 107 T CB -0.471 68.513 68.868 0.194 0.000 0.871 107 T HN 0.287 nan 8.240 nan 0.000 0.454 108 L N 0.841 122.094 121.223 0.050 0.000 2.046 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 108 L C 2.677 179.511 176.870 -0.060 0.000 1.077 108 L CA 1.426 56.267 54.840 0.002 0.000 0.747 108 L CB -0.485 41.576 42.059 0.002 0.000 0.896 108 L HN 0.223 nan 8.230 nan 0.000 0.432 109 K N 0.463 120.818 120.400 -0.074 0.000 2.009 109 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 109 K C 2.154 178.627 176.600 -0.212 0.000 1.049 109 K CA 1.573 57.750 56.287 -0.183 0.000 0.929 109 K CB -0.155 32.308 32.500 -0.062 0.000 0.714 109 K HN 0.251 nan 8.250 nan 0.000 0.440 110 A N 1.210 124.008 122.820 -0.037 0.000 1.902 110 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 110 A C 2.128 179.724 177.584 0.021 0.000 1.181 110 A CA 1.360 53.418 52.037 0.035 0.000 0.623 110 A CB -0.527 18.503 19.000 0.051 0.000 0.818 110 A HN 0.356 nan 8.150 nan 0.000 0.443 111 L N -0.783 120.443 121.223 0.004 0.000 2.270 111 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 111 L C 2.403 179.300 176.870 0.045 0.000 1.104 111 L CA 0.378 55.231 54.840 0.022 0.000 0.804 111 L CB -0.384 41.689 42.059 0.023 0.000 0.937 111 L HN 0.215 nan 8.230 nan 0.000 0.450 112 V N -0.435 119.480 119.914 0.002 0.000 2.343 112 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 112 V C 2.566 178.705 176.094 0.074 0.000 1.051 112 V CA 1.671 64.003 62.300 0.053 0.000 1.036 112 V CB -0.699 31.045 31.823 -0.132 0.000 0.654 112 V HN 0.451 nan 8.190 nan 0.000 0.451 113 H N -0.161 118.961 119.070 0.087 0.000 2.353 113 H HA -0.144 4.412 4.556 -0.001 0.000 0.300 113 H C 2.323 177.670 175.328 0.031 0.000 1.090 113 H CA 1.860 57.948 56.048 0.066 0.000 1.327 113 H CB -0.203 29.595 29.762 0.059 0.000 1.383 113 H HN 0.580 nan 8.280 nan 0.000 0.508 114 E N 1.098 121.369 120.200 0.119 0.000 2.077 114 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 114 E C 1.810 178.383 176.600 -0.045 0.000 0.989 114 E CA 1.045 57.466 56.400 0.035 0.000 0.800 114 E CB 0.203 29.914 29.700 0.019 0.000 0.746 114 E HN 0.327 nan 8.360 nan 0.000 0.452 115 K N -1.234 119.108 120.400 -0.097 0.000 2.243 115 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 115 K C 1.366 177.616 176.600 -0.583 0.000 1.051 115 K CA 0.804 56.880 56.287 -0.353 0.000 0.970 115 K CB 0.215 32.405 32.500 -0.516 0.000 0.755 115 K HN 0.150 nan 8.250 nan 0.000 0.465 116 F N -0.738 119.044 119.950 -0.281 0.000 2.537 116 F HA 0.276 4.803 4.527 -0.001 0.000 0.275 116 F C 1.123 176.648 175.800 -0.459 0.000 0.947 116 F CA 0.334 57.972 58.000 -0.604 0.000 1.238 116 F CB 0.804 39.058 39.000 -1.243 0.000 1.071 116 F HN 0.069 nan 8.300 nan 0.000 0.749 117 G N -0.185 108.616 108.800 0.002 0.000 2.325 117 G HA2 0.037 3.996 3.960 -0.000 0.000 0.285 117 G HA3 0.037 3.996 3.960 -0.000 0.000 0.285 117 G C -1.911 173.213 174.900 0.373 0.000 1.303 117 G CA -0.921 44.295 45.100 0.194 0.000 0.970 117 G HN -0.010 nan 8.290 nan 0.000 0.490 118 D N 0.305 120.849 120.400 0.241 0.000 2.399 118 D HA 0.581 5.220 4.640 -0.000 0.000 0.241 118 D C 0.966 177.473 176.300 0.346 0.000 1.133 118 D CA 2.311 56.397 54.000 0.143 0.000 0.890 118 D CB 0.903 41.695 40.800 -0.014 0.000 1.201 118 D HN 1.911 nan 8.370 nan 0.000 0.432 119 G N 0.969 109.970 108.800 0.335 0.000 2.280 119 G HA2 0.122 4.082 3.960 -0.000 0.000 0.277 119 G HA3 0.122 4.082 3.960 -0.000 0.000 0.277 119 G C -0.868 174.206 174.900 0.289 0.000 1.288 119 G CA -0.232 45.021 45.100 0.255 0.000 1.075 119 G HN 0.903 nan 8.290 nan 0.000 0.480 120 I N -2.469 118.207 120.570 0.177 0.000 3.074 120 I HA 0.813 4.983 4.170 -0.000 0.000 0.310 120 I C -0.650 175.511 176.117 0.074 0.000 1.153 120 I CA -1.619 59.736 61.300 0.091 0.000 0.993 120 I CB 2.115 40.128 38.000 0.022 0.000 1.237 120 I HN 0.446 nan 8.210 nan 0.000 0.443 121 I N 2.625 123.182 120.570 -0.022 0.000 2.315 121 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 121 I C 0.726 176.821 176.117 -0.037 0.000 1.006 121 I CA 0.029 61.294 61.300 -0.059 0.000 1.265 121 I CB 1.067 39.000 38.000 -0.113 0.000 1.387 121 I HN 0.739 nan 8.210 nan 0.000 0.475 122 S N 4.480 120.174 115.700 -0.009 0.000 2.562 122 S HA 0.324 4.794 4.470 -0.000 0.000 0.281 122 S C 0.966 175.532 174.600 -0.057 0.000 1.333 122 S CA -0.084 58.106 58.200 -0.017 0.000 1.052 122 S CB 0.750 63.963 63.200 0.022 0.000 0.884 122 S HN 0.736 nan 8.310 nan 0.000 0.506 123 A N 4.942 127.656 122.820 -0.178 0.000 2.379 123 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 123 A C 1.060 178.549 177.584 -0.159 0.000 1.272 123 A CA -0.185 51.598 52.037 -0.423 0.000 0.886 123 A CB -0.223 18.524 19.000 -0.422 0.000 0.962 123 A HN 0.758 nan 8.150 nan 0.000 0.504 124 I N -1.318 119.262 120.570 0.017 0.000 3.739 124 I HA 0.099 4.269 4.170 -0.000 0.000 0.272 124 I C 0.313 176.508 176.117 0.130 0.000 1.167 124 I CA 0.431 61.773 61.300 0.070 0.000 1.386 124 I CB -0.793 37.221 38.000 0.023 0.000 1.490 124 I HN 0.280 nan 8.210 nan 0.000 0.452 125 N N 2.340 121.105 118.700 0.108 0.000 2.739 125 N HA 0.106 4.846 4.740 -0.000 0.000 0.266 125 N C -1.472 174.144 175.510 0.175 0.000 1.168 125 N CA 0.148 53.258 53.050 0.101 0.000 1.055 125 N CB -0.463 38.054 38.487 0.051 0.000 1.393 125 N HN 0.061 nan 8.380 nan 0.000 0.514 126 F N 2.281 122.228 119.950 -0.005 0.000 2.654 126 F HA 0.357 4.884 4.527 0.000 0.000 0.314 126 F C -1.691 174.113 175.800 0.008 0.000 1.116 126 F CA -0.863 57.135 58.000 -0.003 0.000 1.017 126 F CB 1.015 40.012 39.000 -0.005 0.000 1.285 126 F HN 0.239 nan 8.300 nan 0.000 0.448 127 K N 5.195 125.056 120.400 -0.899 0.000 2.477 127 K HA 0.862 5.182 4.320 -0.000 0.000 0.255 127 K C -2.097 173.916 176.600 -0.977 0.000 0.952 127 K CA -1.062 54.826 56.287 -0.664 0.000 0.826 127 K CB 2.887 35.202 32.500 -0.308 0.000 1.331 127 K HN 0.669 nan 8.250 nan 0.000 0.437 128 L N -1.534 119.397 121.223 -0.485 0.000 2.376 128 L HA 0.684 5.023 4.340 -0.000 0.000 0.258 128 L C -1.451 175.343 176.870 -0.127 0.000 1.013 128 L CA -0.475 54.187 54.840 -0.297 0.000 0.822 128 L CB 2.150 44.146 42.059 -0.106 0.000 1.388 128 L HN 0.873 nan 8.230 nan 0.000 0.413 129 D N 0.463 120.809 120.400 -0.091 0.000 2.661 129 D HA 0.552 5.192 4.640 -0.000 0.000 0.228 129 D C -1.504 174.781 176.300 -0.025 0.000 1.183 129 D CA -0.493 53.477 54.000 -0.049 0.000 0.844 129 D CB 2.633 43.405 40.800 -0.047 0.000 1.555 129 D HN 0.485 nan 8.370 nan 0.000 0.453 130 V N 1.391 121.297 119.914 -0.013 0.000 2.409 130 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 130 V C -0.018 176.085 176.094 0.015 0.000 1.020 130 V CA -0.686 61.619 62.300 0.008 0.000 0.848 130 V CB 1.463 33.289 31.823 0.005 0.000 0.990 130 V HN 0.543 nan 8.190 nan 0.000 0.430 131 K N 4.214 124.628 120.400 0.022 0.000 2.376 131 K HA 0.490 4.809 4.320 -0.000 0.000 0.257 131 K C -0.558 176.058 176.600 0.028 0.000 0.939 131 K CA -0.797 55.502 56.287 0.020 0.000 0.809 131 K CB 1.692 34.200 32.500 0.013 0.000 1.121 131 K HN 0.659 nan 8.250 nan 0.000 0.425 132 K N 3.849 124.266 120.400 0.028 0.000 2.258 132 K HA 0.227 4.547 4.320 -0.000 0.000 0.284 132 K C -0.557 176.057 176.600 0.022 0.000 1.051 132 K CA -0.618 55.687 56.287 0.029 0.000 0.923 132 K CB 0.896 33.415 32.500 0.031 0.000 1.046 132 K HN 0.437 nan 8.250 nan 0.000 0.474 133 V N 0.684 120.611 119.914 0.021 0.000 3.001 133 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 133 V C -0.475 175.628 176.094 0.015 0.000 1.099 133 V CA -1.058 61.251 62.300 0.016 0.000 0.989 133 V CB 1.473 33.304 31.823 0.013 0.000 1.040 133 V HN 0.876 nan 8.190 nan 0.000 0.434 134 A N 1.825 124.653 122.820 0.012 0.000 2.450 134 A HA 0.378 4.698 4.320 -0.000 0.000 0.255 134 A C 0.147 177.737 177.584 0.010 0.000 1.096 134 A CA -0.015 52.028 52.037 0.011 0.000 0.778 134 A CB -0.059 18.947 19.000 0.009 0.000 1.031 134 A HN 0.992 nan 8.150 nan 0.000 0.494 135 D N 3.608 124.014 120.400 0.010 0.000 2.339 135 D HA 0.198 4.838 4.640 -0.000 0.000 0.256 135 D C -1.403 174.901 176.300 0.007 0.000 1.214 135 D CA -1.606 52.399 54.000 0.008 0.000 0.877 135 D CB 1.227 42.032 40.800 0.009 0.000 1.111 135 D HN 0.213 nan 8.370 nan 0.000 0.478 136 P HA -0.094 nan 4.420 nan 0.000 0.222 136 P C 0.687 177.989 177.300 0.005 0.000 1.147 136 P CA 0.764 63.867 63.100 0.005 0.000 0.790 136 P CB 0.460 32.163 31.700 0.004 0.000 0.780 137 E N -0.429 119.774 120.200 0.005 0.000 2.481 137 E HA 0.215 4.565 4.350 -0.000 0.000 0.195 137 E C 1.082 177.685 176.600 0.006 0.000 1.047 137 E CA 0.546 56.949 56.400 0.005 0.000 0.867 137 E CB -0.200 29.503 29.700 0.005 0.000 0.858 137 E HN 0.234 nan 8.360 nan 0.000 0.513 138 G N -0.487 108.317 108.800 0.007 0.000 2.931 138 G HA2 0.328 4.287 3.960 -0.000 0.000 0.675 138 G HA3 0.328 4.287 3.960 -0.000 0.000 0.675 138 G C 0.145 175.050 174.900 0.009 0.000 1.339 138 G CA -0.340 44.764 45.100 0.007 0.000 0.866 138 G HN 0.498 nan 8.290 nan 0.000 0.616 139 G N 0.849 109.655 108.800 0.010 0.000 2.512 139 G HA2 0.373 4.333 3.960 -0.000 0.000 0.210 139 G HA3 0.373 4.333 3.960 -0.000 0.000 0.210 139 G C -0.438 174.470 174.900 0.013 0.000 1.295 139 G CA 0.401 45.508 45.100 0.012 0.000 0.934 139 G HN 1.505 nan 8.290 nan 0.000 0.554 140 E N -0.302 119.907 120.200 0.015 0.000 2.367 140 E HA 0.683 5.033 4.350 -0.000 0.000 0.273 140 E C -0.302 176.310 176.600 0.019 0.000 0.903 140 E CA -0.890 55.521 56.400 0.018 0.000 0.764 140 E CB 2.184 31.897 29.700 0.022 0.000 1.252 140 E HN 0.609 nan 8.360 nan 0.000 0.446 141 R N 0.549 121.061 120.500 0.020 0.000 2.795 141 R HA 0.744 5.083 4.340 -0.000 0.000 0.275 141 R C -1.184 175.134 176.300 0.031 0.000 0.981 141 R CA -1.073 55.040 56.100 0.022 0.000 0.917 141 R CB 2.048 32.358 30.300 0.015 0.000 1.202 141 R HN 0.489 nan 8.270 nan 0.000 0.469 142 A N 1.775 124.619 122.820 0.041 0.000 2.292 142 A HA 0.523 4.843 4.320 -0.000 0.000 0.319 142 A C -0.476 177.140 177.584 0.054 0.000 1.206 142 A CA -0.599 51.472 52.037 0.057 0.000 0.835 142 A CB 1.111 20.167 19.000 0.094 0.000 1.164 142 A HN 0.388 nan 8.150 nan 0.000 0.505 143 V N 4.374 124.316 119.914 0.046 0.000 2.313 143 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 143 V C -0.649 175.473 176.094 0.046 0.000 1.017 143 V CA -0.016 62.307 62.300 0.039 0.000 0.823 143 V CB 0.575 32.410 31.823 0.021 0.000 1.010 143 V HN 0.700 nan 8.190 nan 0.000 0.443 144 I N 4.121 124.733 120.570 0.070 0.000 2.312 144 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 144 I C 0.585 176.731 176.117 0.048 0.000 1.008 144 I CA 0.372 61.717 61.300 0.074 0.000 1.226 144 I CB 1.689 39.778 38.000 0.148 0.000 1.371 144 I HN 0.453 nan 8.210 nan 0.000 0.468 145 T N 7.606 122.167 114.554 0.011 0.000 2.749 145 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 145 T C -0.045 174.633 174.700 -0.036 0.000 0.970 145 T CA -0.424 61.669 62.100 -0.011 0.000 0.980 145 T CB 0.332 69.179 68.868 -0.034 0.000 0.924 145 T HN 0.254 nan 8.240 nan 0.000 0.456 146 L N 4.009 125.241 121.223 0.015 0.000 2.262 146 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 146 L C 0.038 176.906 176.870 -0.004 0.000 1.035 146 L CA -0.721 54.165 54.840 0.077 0.000 0.820 146 L CB 0.730 42.955 42.059 0.277 0.000 1.204 146 L HN 0.524 nan 8.230 nan 0.000 0.424 147 D N 3.364 123.603 120.400 -0.269 0.000 2.446 147 D HA 0.487 5.127 4.640 -0.000 0.000 0.251 147 D C -0.292 175.945 176.300 -0.105 0.000 1.137 147 D CA -0.175 53.730 54.000 -0.158 0.000 0.890 147 D CB 1.611 42.294 40.800 -0.194 0.000 1.071 147 D HN 0.570 nan 8.370 nan 0.000 0.528 148 G N 2.043 110.906 108.800 0.105 0.000 2.482 148 G HA2 0.444 4.404 3.960 -0.000 0.000 0.317 148 G HA3 0.444 4.404 3.960 -0.000 0.000 0.317 148 G C -0.608 174.338 174.900 0.076 0.000 1.241 148 G CA -0.884 44.344 45.100 0.215 0.000 0.967 148 G HN 0.335 nan 8.290 nan 0.000 0.482 149 K N 0.389 120.832 120.400 0.072 0.000 2.326 149 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 149 K C -0.664 175.950 176.600 0.023 0.000 1.018 149 K CA -0.502 55.811 56.287 0.045 0.000 0.962 149 K CB 0.367 32.886 32.500 0.032 0.000 0.953 149 K HN 0.441 nan 8.250 nan 0.000 0.475 150 Y N 5.442 125.666 120.300 -0.125 0.000 2.359 150 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 150 Y C -1.191 174.682 175.900 -0.044 0.000 1.058 150 Y CA -0.557 57.437 58.100 -0.176 0.000 1.244 150 Y CB 0.335 38.659 38.460 -0.226 0.000 1.187 150 Y HN 0.427 nan 8.280 nan 0.000 0.510 151 L N 9.778 130.695 121.223 -0.509 0.000 2.325 151 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 151 L C -2.408 174.036 176.870 -0.710 0.000 1.004 151 L CA -2.180 52.359 54.840 -0.502 0.000 0.823 151 L CB 1.808 43.742 42.059 -0.210 0.000 1.236 151 L HN 0.520 nan 8.230 nan 0.000 0.415 152 P HA 0.183 nan 4.420 nan 0.000 0.281 152 P C -0.631 176.601 177.300 -0.113 0.000 1.249 152 P CA -0.360 62.494 63.100 -0.409 0.000 0.810 152 P CB 1.262 32.838 31.700 -0.206 0.000 1.008 153 T N 3.062 117.628 114.554 0.019 0.000 2.743 153 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 153 T C -0.030 174.712 174.700 0.070 0.000 0.972 153 T CA -0.300 61.831 62.100 0.052 0.000 0.967 153 T CB 0.195 69.104 68.868 0.069 0.000 0.926 153 T HN 0.247 nan 8.240 nan 0.000 0.459 154 K N 3.395 123.844 120.400 0.082 0.000 2.318 154 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 154 K C -2.313 174.362 176.600 0.126 0.000 0.942 154 K CA -1.980 54.360 56.287 0.089 0.000 0.808 154 K CB 1.123 33.673 32.500 0.083 0.000 1.189 154 K HN 0.324 nan 8.250 nan 0.000 0.428 155 P HA 0.046 nan 4.420 nan 0.000 0.269 155 P C -0.991 176.369 177.300 0.100 0.000 1.211 155 P CA -0.062 63.029 63.100 -0.014 0.000 0.781 155 P CB 0.223 31.888 31.700 -0.058 0.000 0.877 156 F N 0.000 119.949 119.950 -0.001 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 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574