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 1igf_1_M DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSNSDGD TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.268 176.300 -0.053 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 2 V N 4.027 123.897 119.914 -0.074 0.000 2.509 2 V HA 0.590 4.710 4.120 0.000 0.000 0.284 2 V C -0.788 175.281 176.094 -0.041 0.000 1.047 2 V CA -0.172 62.082 62.300 -0.077 0.000 0.952 2 V CB 1.170 32.915 31.823 -0.129 0.000 0.988 2 V HN 0.536 nan 8.190 nan 0.000 0.469 3 L N 7.024 128.234 121.223 -0.020 0.000 2.280 3 L HA 0.491 4.831 4.340 0.000 0.000 0.287 3 L C -0.062 176.817 176.870 0.015 0.000 1.023 3 L CA -0.533 54.308 54.840 0.002 0.000 0.819 3 L CB 1.697 43.762 42.059 0.011 0.000 1.212 3 L HN 0.699 nan 8.230 nan 0.000 0.420 4 M N 2.635 122.250 119.600 0.025 0.000 2.217 4 M HA 0.189 4.669 4.480 0.000 0.000 0.354 4 M C -0.105 176.230 176.300 0.058 0.000 1.225 4 M CA 0.552 55.877 55.300 0.042 0.000 1.137 4 M CB 1.169 33.789 32.600 0.035 0.000 1.576 4 M HN 0.388 nan 8.290 nan 0.000 0.461 5 T N 3.984 118.575 114.554 0.063 0.000 2.809 5 T HA 0.448 4.799 4.350 0.000 0.000 0.284 5 T C -0.675 174.074 174.700 0.082 0.000 0.992 5 T CA -0.813 61.327 62.100 0.067 0.000 0.957 5 T CB 0.921 69.821 68.868 0.054 0.000 0.942 5 T HN 0.557 nan 8.240 nan 0.000 0.439 6 Q N 1.770 121.624 119.800 0.091 0.000 2.274 6 Q HA 0.684 5.024 4.340 0.000 0.000 0.260 6 Q C -0.438 175.621 176.000 0.098 0.000 0.974 6 Q CA -0.903 54.966 55.803 0.111 0.000 0.876 6 Q CB 1.835 30.649 28.738 0.127 0.000 1.297 6 Q HN 0.767 nan 8.270 nan 0.000 0.446 7 T N -0.358 114.262 114.554 0.110 0.000 2.921 7 T HA 0.582 4.932 4.350 0.000 0.000 0.297 7 T C -2.727 172.034 174.700 0.102 0.000 1.013 7 T CA -2.020 60.133 62.100 0.088 0.000 0.990 7 T CB 1.803 70.714 68.868 0.073 0.000 1.023 7 T HN 0.210 nan 8.240 nan 0.000 0.447 8 P HA 0.439 nan 4.420 nan 0.000 0.312 8 P C 0.189 177.528 177.300 0.064 0.000 1.308 8 P CA -0.712 62.425 63.100 0.062 0.000 0.743 8 P CB 0.620 32.350 31.700 0.050 0.000 1.364 9 L N -2.137 119.115 121.223 0.048 0.000 2.577 9 L HA 0.318 4.658 4.340 0.000 0.000 0.225 9 L C 0.922 177.814 176.870 0.037 0.000 1.053 9 L CA 1.126 55.991 54.840 0.041 0.000 0.866 9 L CB -0.751 41.325 42.059 0.028 0.000 1.132 9 L HN 0.264 nan 8.230 nan 0.000 0.486 10 S N -0.715 115.006 115.700 0.035 0.000 2.638 10 S HA 0.745 5.215 4.470 0.000 0.000 0.302 10 S C -1.257 173.376 174.600 0.054 0.000 1.096 10 S CA -0.375 57.850 58.200 0.042 0.000 0.953 10 S CB 1.547 64.760 63.200 0.022 0.000 1.107 10 S HN 0.002 nan 8.310 nan 0.000 0.503 11 L N 3.568 124.833 121.223 0.070 0.000 2.549 11 L HA 0.483 4.823 4.340 0.000 0.000 0.260 11 L C -2.850 174.066 176.870 0.077 0.000 1.109 11 L CA -1.067 53.811 54.840 0.063 0.000 0.900 11 L CB 1.821 43.912 42.059 0.054 0.000 1.119 11 L HN 0.386 nan 8.230 nan 0.000 0.471 12 P HA 0.283 nan 4.420 nan 0.000 0.271 12 P C -1.216 176.126 177.300 0.071 0.000 1.233 12 P CA 0.033 63.198 63.100 0.108 0.000 0.764 12 P CB 0.999 32.775 31.700 0.128 0.000 0.825 13 V N 0.849 120.797 119.914 0.056 0.000 2.888 13 V HA 0.589 4.709 4.120 0.000 0.000 0.309 13 V C -0.418 175.684 176.094 0.014 0.000 1.114 13 V CA -0.669 61.646 62.300 0.023 0.000 0.940 13 V CB 2.252 34.073 31.823 -0.002 0.000 1.021 13 V HN 0.256 nan 8.190 nan 0.000 0.426 14 S N 4.416 120.117 115.700 0.002 0.000 2.584 14 S HA 0.595 5.066 4.470 0.000 0.000 0.273 14 S C 0.078 174.665 174.600 -0.021 0.000 1.311 14 S CA -0.596 57.597 58.200 -0.013 0.000 1.034 14 S CB 0.876 64.067 63.200 -0.014 0.000 0.939 14 S HN 0.772 nan 8.310 nan 0.000 0.513 15 L N 2.689 123.895 121.223 -0.028 0.000 2.559 15 L HA 0.225 4.565 4.340 0.000 0.000 0.274 15 L C 1.537 178.388 176.870 -0.031 0.000 1.205 15 L CA 0.650 55.473 54.840 -0.029 0.000 0.907 15 L CB -0.552 41.489 42.059 -0.030 0.000 1.153 15 L HN 1.107 nan 8.230 nan 0.000 0.490 16 G N 2.324 111.102 108.800 -0.037 0.000 2.491 16 G HA2 -0.214 3.746 3.960 0.000 0.000 0.203 16 G HA3 -0.214 3.746 3.960 0.000 0.000 0.203 16 G C 0.106 174.977 174.900 -0.047 0.000 1.052 16 G CA -0.330 44.747 45.100 -0.040 0.000 0.675 16 G HN 0.586 nan 8.290 nan 0.000 0.504 17 D N 1.763 122.137 120.400 -0.043 0.000 2.364 17 D HA 0.489 5.129 4.640 0.000 0.000 0.236 17 D C 1.034 177.292 176.300 -0.070 0.000 1.221 17 D CA 0.812 54.784 54.000 -0.047 0.000 0.891 17 D CB 0.525 41.305 40.800 -0.034 0.000 1.190 17 D HN 0.865 nan 8.370 nan 0.000 0.449 18 Q N -0.275 119.480 119.800 -0.075 0.000 2.193 18 Q HA 0.729 5.069 4.340 0.000 0.000 0.246 18 Q C -1.462 174.475 176.000 -0.105 0.000 0.959 18 Q CA -1.054 54.685 55.803 -0.106 0.000 0.904 18 Q CB 1.593 30.271 28.738 -0.100 0.000 1.238 18 Q HN 0.364 nan 8.270 nan 0.000 0.469 19 A N 1.098 123.833 122.820 -0.142 0.000 2.475 19 A HA 0.748 5.068 4.320 0.000 0.000 0.301 19 A C -1.225 176.267 177.584 -0.152 0.000 1.059 19 A CA -0.774 51.186 52.037 -0.129 0.000 0.710 19 A CB 1.947 20.857 19.000 -0.149 0.000 1.288 19 A HN 0.739 nan 8.150 nan 0.000 0.408 20 S N 1.054 116.689 115.700 -0.109 0.000 2.594 20 S HA 0.729 5.199 4.470 0.000 0.000 0.296 20 S C -0.790 173.775 174.600 -0.060 0.000 1.124 20 S CA -0.298 57.842 58.200 -0.100 0.000 1.011 20 S CB 0.970 64.136 63.200 -0.057 0.000 1.016 20 S HN 0.552 nan 8.310 nan 0.000 0.485 21 I N 2.640 123.176 120.570 -0.057 0.000 2.498 21 I HA 0.466 4.636 4.170 0.000 0.000 0.290 21 I C -0.305 175.958 176.117 0.244 0.000 1.032 21 I CA -0.438 60.909 61.300 0.079 0.000 1.073 21 I CB 2.247 40.299 38.000 0.086 0.000 1.251 21 I HN 0.712 nan 8.210 nan 0.000 0.426 22 S N 3.901 119.761 115.700 0.266 0.000 2.513 22 S HA 0.562 5.032 4.470 0.000 0.000 0.299 22 S C -0.719 174.056 174.600 0.291 0.000 1.087 22 S CA -0.806 57.570 58.200 0.294 0.000 1.012 22 S CB 1.847 65.146 63.200 0.164 0.000 1.044 22 S HN 0.764 nan 8.310 nan 0.000 0.485 23 c N 4.365 123.150 118.600 0.309 0.000 2.653 23 c HA 0.721 5.291 4.570 0.000 0.000 0.291 23 c C -0.399 173.817 174.090 0.209 0.000 1.064 23 c CA -0.659 55.783 56.329 0.188 0.000 1.469 23 c CB -1.278 41.239 42.510 0.011 0.000 1.861 23 c HN 1.045 nan 8.230 nan 0.000 0.434 24 R N 3.462 124.046 120.500 0.141 0.000 2.536 24 R HA 0.807 5.147 4.340 0.000 0.000 0.279 24 R C 0.074 176.434 176.300 0.099 0.000 1.001 24 R CA -0.284 55.881 56.100 0.109 0.000 1.027 24 R CB 0.751 31.085 30.300 0.057 0.000 1.096 24 R HN 0.503 nan 8.270 nan 0.000 0.502 25 S N 0.201 115.957 115.700 0.093 0.000 2.718 25 S HA 0.288 4.758 4.470 0.000 0.000 0.300 25 S C -0.090 174.529 174.600 0.031 0.000 1.117 25 S CA -0.915 57.328 58.200 0.072 0.000 1.002 25 S CB 0.636 63.901 63.200 0.109 0.000 1.092 25 S HN 0.841 nan 8.310 nan 0.000 0.542 26 N N 0.725 119.432 118.700 0.011 0.000 2.376 26 N HA 0.169 4.909 4.740 0.000 0.000 0.249 26 N C 0.242 175.738 175.510 -0.023 0.000 1.140 26 N CA 0.302 53.349 53.050 -0.005 0.000 0.870 26 N CB 0.135 38.617 38.487 -0.009 0.000 1.124 26 N HN 0.438 nan 8.380 nan 0.000 0.505 27 S N -1.839 113.850 115.700 -0.019 0.000 3.798 27 S HA 0.066 4.536 4.470 0.000 0.000 0.227 27 S C 0.571 175.154 174.600 -0.028 0.000 1.126 27 S CA -0.070 58.120 58.200 -0.016 0.000 1.030 27 S CB 0.225 63.419 63.200 -0.010 0.000 1.189 27 S HN -0.009 nan 8.310 nan 0.000 0.464 28 D N 3.083 123.455 120.400 -0.047 0.000 2.095 28 D HA 0.257 4.897 4.640 0.000 0.000 0.192 28 D C 1.097 177.359 176.300 -0.062 0.000 0.990 28 D CA 2.073 56.040 54.000 -0.054 0.000 0.836 28 D CB -0.620 40.136 40.800 -0.073 0.000 0.979 28 D HN 0.669 nan 8.370 nan 0.000 0.447 29 G N -0.280 108.456 108.800 -0.108 0.000 2.760 29 G HA2 0.282 4.243 3.960 0.000 0.000 0.285 29 G HA3 0.282 4.243 3.960 0.000 0.000 0.285 29 G C -1.372 173.443 174.900 -0.143 0.000 1.496 29 G CA -0.601 44.427 45.100 -0.121 0.000 1.026 29 G HN -0.174 nan 8.290 nan 0.000 0.536 30 D N 2.569 122.936 120.400 -0.056 0.000 2.449 30 D HA 0.289 4.929 4.640 0.000 0.000 0.278 30 D C 0.702 177.000 176.300 -0.003 0.000 1.417 30 D CA 1.332 55.328 54.000 -0.007 0.000 1.192 30 D CB -0.412 40.412 40.800 0.040 0.000 1.129 30 D HN 0.541 nan 8.370 nan 0.000 0.539 31 T N 2.218 116.735 114.554 -0.061 0.000 0.600 31 T HA -0.266 4.084 4.350 0.000 0.000 0.767 31 T C -0.328 174.345 174.700 -0.045 0.000 0.991 31 T CA -0.234 61.842 62.100 -0.040 0.000 4.044 31 T CB -0.954 67.993 68.868 0.132 0.000 2.284 31 T HN 0.222 nan 8.240 nan 0.000 0.395 32 Y N 2.774 123.047 120.300 -0.045 0.000 2.830 32 Y HA 0.413 4.963 4.550 0.000 0.000 0.371 32 Y C 0.738 176.567 175.900 -0.118 0.000 1.246 32 Y CA -1.045 57.024 58.100 -0.053 0.000 1.890 32 Y CB 0.138 38.557 38.460 -0.068 0.000 1.995 32 Y HN 0.542 nan 8.280 nan 0.000 0.430 33 L N 1.818 123.029 121.223 -0.020 0.000 2.309 33 L HA 0.559 4.899 4.340 0.000 0.000 0.282 33 L C -0.788 176.064 176.870 -0.030 0.000 1.036 33 L CA -0.456 54.248 54.840 -0.227 0.000 0.806 33 L CB 1.579 43.202 42.059 -0.726 0.000 1.220 33 L HN 0.298 nan 8.230 nan 0.000 0.429 34 E N 3.462 123.663 120.200 0.003 0.000 2.393 34 E HA 0.513 4.863 4.350 0.000 0.000 0.273 34 E C -1.898 174.653 176.600 -0.083 0.000 0.918 34 E CA -0.142 56.277 56.400 0.032 0.000 0.773 34 E CB 1.735 31.434 29.700 -0.002 0.000 1.275 34 E HN 0.457 nan 8.360 nan 0.000 0.451 35 W N 1.290 122.511 121.300 -0.131 0.000 2.739 35 W HA 0.501 5.161 4.660 0.001 0.000 0.331 35 W C -0.981 175.414 176.519 -0.206 0.000 1.049 35 W CA -0.436 56.909 57.345 -0.001 0.000 1.234 35 W CB 1.037 30.546 29.460 0.082 0.000 1.404 35 W HN 0.421 nan 8.180 nan 0.000 0.477 36 Y N 3.198 123.744 120.300 0.410 0.000 2.420 36 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 36 Y C -0.299 175.743 175.900 0.236 0.000 1.094 36 Y CA -1.201 57.055 58.100 0.261 0.000 1.126 36 Y CB 1.541 40.140 38.460 0.231 0.000 1.217 36 Y HN 0.157 nan 8.280 nan 0.000 0.462 37 L N 2.861 124.203 121.223 0.198 0.000 2.385 37 L HA 0.502 4.842 4.340 0.000 0.000 0.273 37 L C -1.123 175.726 176.870 -0.035 0.000 0.990 37 L CA -0.796 53.976 54.840 -0.114 0.000 0.821 37 L CB 2.018 43.936 42.059 -0.234 0.000 1.279 37 L HN 0.721 nan 8.230 nan 0.000 0.412 38 Q N 4.218 123.969 119.800 -0.082 0.000 2.558 38 Q HA 0.331 4.671 4.340 0.000 0.000 0.252 38 Q C -0.879 175.084 176.000 -0.061 0.000 1.015 38 Q CA -0.501 55.296 55.803 -0.010 0.000 0.720 38 Q CB 0.906 29.716 28.738 0.120 0.000 1.215 38 Q HN 0.640 nan 8.270 nan 0.000 0.500 39 K N 2.923 123.286 120.400 -0.062 0.000 2.414 39 K HA 0.144 4.464 4.320 0.000 0.000 0.272 39 K C -2.357 174.230 176.600 -0.021 0.000 0.993 39 K CA -1.427 54.832 56.287 -0.046 0.000 0.964 39 K CB 0.346 32.827 32.500 -0.032 0.000 0.925 39 K HN 0.348 nan 8.250 nan 0.000 0.487 40 P HA -0.029 nan 4.420 nan 0.000 0.262 40 P C 0.204 177.502 177.300 -0.002 0.000 1.199 40 P CA 0.571 63.671 63.100 0.000 0.000 0.763 40 P CB 0.431 32.135 31.700 0.006 0.000 0.790 41 G N 1.720 110.519 108.800 -0.001 0.000 2.147 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 41 G C -0.100 174.794 174.900 -0.011 0.000 1.005 41 G CA -0.253 44.844 45.100 -0.005 0.000 0.713 41 G HN 0.578 nan 8.290 nan 0.000 0.515 42 Q N -0.614 119.177 119.800 -0.014 0.000 2.587 42 Q HA 0.668 5.008 4.340 0.000 0.000 0.293 42 Q C 0.241 176.224 176.000 -0.028 0.000 1.083 42 Q CA -0.344 55.448 55.803 -0.018 0.000 0.792 42 Q CB 1.747 30.476 28.738 -0.015 0.000 1.484 42 Q HN 0.492 nan 8.270 nan 0.000 0.446 43 S N 0.289 115.968 115.700 -0.034 0.000 2.617 43 S HA 0.448 4.918 4.470 0.000 0.000 0.269 43 S C -2.446 172.127 174.600 -0.046 0.000 1.292 43 S CA -1.169 56.998 58.200 -0.055 0.000 1.010 43 S CB 0.232 63.398 63.200 -0.056 0.000 0.944 43 S HN 0.275 nan 8.310 nan 0.000 0.536 44 P HA 0.228 nan 4.420 nan 0.000 0.267 44 P C -0.494 176.830 177.300 0.039 0.000 1.200 44 P CA -0.098 62.993 63.100 -0.014 0.000 0.772 44 P CB 0.391 32.016 31.700 -0.124 0.000 0.855 45 K N 1.312 121.771 120.400 0.099 0.000 2.267 45 K HA 0.494 4.814 4.320 0.000 0.000 0.246 45 K C -0.818 175.835 176.600 0.088 0.000 0.954 45 K CA -1.110 55.218 56.287 0.067 0.000 0.824 45 K CB 1.536 34.051 32.500 0.025 0.000 1.167 45 K HN 0.250 nan 8.250 nan 0.000 0.431 46 L N 3.248 124.405 121.223 -0.109 0.000 2.305 46 L HA 0.235 4.575 4.340 0.000 0.000 0.281 46 L C -0.027 176.720 176.870 -0.205 0.000 1.085 46 L CA 0.438 55.065 54.840 -0.355 0.000 0.813 46 L CB 0.487 42.166 42.059 -0.633 0.000 1.157 46 L HN 0.745 nan 8.230 nan 0.000 0.436 47 L N 4.560 125.686 121.223 -0.161 0.000 2.433 47 L HA 0.396 4.736 4.340 0.000 0.000 0.200 47 L C 0.177 177.028 176.870 -0.033 0.000 1.059 47 L CA 0.172 54.962 54.840 -0.084 0.000 0.835 47 L CB 0.290 42.278 42.059 -0.119 0.000 1.076 47 L HN 0.475 nan 8.230 nan 0.000 0.481 48 I N -0.235 120.330 120.570 -0.008 0.000 2.569 48 I HA 0.232 4.403 4.170 0.000 0.000 0.290 48 I C -1.344 174.802 176.117 0.049 0.000 1.088 48 I CA -0.854 60.444 61.300 -0.003 0.000 1.047 48 I CB 2.426 40.468 38.000 0.070 0.000 1.237 48 I HN -0.051 nan 8.210 nan 0.000 0.421 49 Y N 3.400 123.755 120.300 0.092 0.000 2.587 49 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 49 Y C 0.090 176.060 175.900 0.118 0.000 1.065 49 Y CA -2.781 55.364 58.100 0.076 0.000 1.126 49 Y CB 0.590 39.087 38.460 0.062 0.000 1.279 49 Y HN 0.495 nan 8.280 nan 0.000 0.489 50 K N 1.848 122.491 120.400 0.406 0.000 3.730 50 K HA -0.200 4.120 4.320 0.000 0.000 0.276 50 K C 0.255 176.970 176.600 0.192 0.000 0.904 50 K CA 0.942 57.413 56.287 0.307 0.000 0.741 50 K CB -1.344 31.392 32.500 0.393 0.000 1.542 50 K HN 0.832 nan 8.250 nan 0.000 0.446 51 V N -3.210 116.778 119.914 0.124 0.000 0.456 51 V HA -0.409 3.711 4.120 0.000 0.000 0.092 51 V C 0.470 176.680 176.094 0.194 0.000 2.503 51 V CA 2.210 64.592 62.300 0.137 0.000 3.694 51 V CB -1.075 30.879 31.823 0.219 0.000 0.970 51 V HN 0.703 nan 8.190 nan 0.000 1.019 52 S N 1.003 116.780 115.700 0.127 0.000 2.680 52 S HA 0.422 4.892 4.470 0.000 0.000 0.140 52 S C -0.744 173.833 174.600 -0.039 0.000 1.357 52 S CA -0.361 57.873 58.200 0.055 0.000 1.201 52 S CB -0.081 63.159 63.200 0.067 0.000 1.547 52 S HN 0.629 nan 8.310 nan 0.000 0.411 53 N N 1.743 120.316 118.700 -0.212 0.000 2.284 53 N HA 0.416 5.156 4.740 0.000 0.000 0.300 53 N C -0.800 174.434 175.510 -0.460 0.000 1.047 53 N CA -0.808 52.021 53.050 -0.368 0.000 0.821 53 N CB 1.597 39.699 38.487 -0.641 0.000 1.337 53 N HN 0.324 nan 8.380 nan 0.000 0.482 54 R N 1.216 121.570 120.500 -0.244 0.000 2.441 54 R HA 0.249 4.589 4.340 0.000 0.000 0.284 54 R C -0.420 175.811 176.300 -0.116 0.000 1.070 54 R CA -0.336 55.682 56.100 -0.137 0.000 1.047 54 R CB 0.890 31.166 30.300 -0.039 0.000 1.016 54 R HN 0.433 nan 8.270 nan 0.000 0.477 55 F N 0.612 120.464 119.950 -0.162 0.000 2.362 55 F HA 0.144 4.671 4.527 0.000 0.000 0.311 55 F C 0.298 176.088 175.800 -0.016 0.000 1.161 55 F CA -0.235 57.745 58.000 -0.034 0.000 1.085 55 F CB 1.001 40.016 39.000 0.025 0.000 1.311 55 F HN 0.416 nan 8.300 nan 0.000 0.524 56 S N 1.859 117.088 115.700 -0.785 0.000 2.784 56 S HA 0.289 4.760 4.470 0.000 0.000 0.322 56 S C 0.918 175.413 174.600 -0.175 0.000 1.234 56 S CA 0.865 58.760 58.200 -0.509 0.000 1.064 56 S CB -0.489 62.265 63.200 -0.745 0.000 0.787 56 S HN 1.391 nan 8.310 nan 0.000 0.506 57 G N 1.811 110.555 108.800 -0.094 0.000 2.184 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 57 G C 0.160 175.060 174.900 0.001 0.000 0.975 57 G CA 0.049 45.133 45.100 -0.028 0.000 0.642 57 G HN 0.761 nan 8.290 nan 0.000 0.536 58 V N 3.459 123.373 119.914 -0.001 0.000 2.555 58 V HA 0.432 4.552 4.120 0.000 0.000 0.286 58 V C -0.706 175.430 176.094 0.071 0.000 1.044 58 V CA -0.915 61.379 62.300 -0.009 0.000 1.026 58 V CB 1.228 33.030 31.823 -0.036 0.000 0.981 58 V HN 0.315 nan 8.190 nan 0.000 0.480 59 P HA 0.245 nan 4.420 nan 0.000 0.276 59 P C 0.013 177.439 177.300 0.209 0.000 1.244 59 P CA -0.413 62.801 63.100 0.191 0.000 0.801 59 P CB 0.973 32.797 31.700 0.205 0.000 1.006 60 D N 1.023 121.479 120.400 0.092 0.000 2.239 60 D HA -0.188 4.452 4.640 0.000 0.000 0.202 60 D C 1.722 178.024 176.300 0.003 0.000 0.993 60 D CA 1.418 55.443 54.000 0.042 0.000 0.874 60 D CB -0.363 40.441 40.800 0.007 0.000 0.922 60 D HN 0.430 nan 8.370 nan 0.000 0.464 61 R N -0.880 119.597 120.500 -0.039 0.000 2.355 61 R HA -0.007 4.333 4.340 0.000 0.000 0.219 61 R C 0.053 176.058 176.300 -0.492 0.000 1.107 61 R CA 0.284 56.234 56.100 -0.250 0.000 1.021 61 R CB -0.137 29.967 30.300 -0.327 0.000 0.852 61 R HN 0.154 nan 8.270 nan 0.000 0.475 62 F N -0.174 119.733 119.950 -0.071 0.000 2.422 62 F HA 0.323 4.850 4.527 0.000 0.000 0.333 62 F C 0.229 175.957 175.800 -0.119 0.000 1.095 62 F CA -0.578 57.355 58.000 -0.112 0.000 1.038 62 F CB 1.848 40.801 39.000 -0.078 0.000 1.156 62 F HN -0.206 nan 8.300 nan 0.000 0.483 63 S N 0.520 116.193 115.700 -0.045 0.000 2.592 63 S HA 0.647 5.117 4.470 0.000 0.000 0.275 63 S C -0.648 173.892 174.600 -0.099 0.000 1.169 63 S CA -1.090 57.079 58.200 -0.053 0.000 0.958 63 S CB 1.052 64.217 63.200 -0.058 0.000 1.095 63 S HN 0.947 nan 8.310 nan 0.000 0.471 64 G N 1.423 110.193 108.800 -0.052 0.000 2.377 64 G HA2 0.634 4.594 3.960 0.000 0.000 0.299 64 G HA3 0.634 4.594 3.960 0.000 0.000 0.299 64 G C -0.150 174.796 174.900 0.076 0.000 1.150 64 G CA -0.394 44.701 45.100 -0.010 0.000 0.847 64 G HN 1.218 nan 8.290 nan 0.000 0.501 65 S N -0.118 115.668 115.700 0.144 0.000 2.732 65 S HA 0.965 5.435 4.470 0.000 0.000 0.293 65 S C 0.147 174.912 174.600 0.276 0.000 1.159 65 S CA -0.105 58.189 58.200 0.156 0.000 0.847 65 S CB 1.672 64.917 63.200 0.075 0.000 1.169 65 S HN 2.478 nan 8.310 nan 0.000 0.501 66 G N -0.366 108.535 108.800 0.168 0.000 2.592 66 G HA2 0.377 4.337 3.960 0.000 0.000 0.684 66 G HA3 0.377 4.337 3.960 0.000 0.000 0.684 66 G C -0.501 174.426 174.900 0.044 0.000 1.291 66 G CA -0.184 44.944 45.100 0.047 0.000 0.891 66 G HN 1.824 nan 8.290 nan 0.000 0.544 67 S N -1.516 114.009 115.700 -0.292 0.000 2.586 67 S HA 0.726 5.196 4.470 0.000 0.000 0.277 67 S C 1.045 175.431 174.600 -0.357 0.000 1.131 67 S CA 1.389 59.510 58.200 -0.131 0.000 0.848 67 S CB 0.847 64.047 63.200 0.001 0.000 1.091 67 S HN 3.022 nan 8.310 nan 0.000 0.453 68 G N 2.497 111.241 108.800 -0.093 0.000 5.426 68 G HA2 -0.301 3.659 3.960 0.000 0.000 0.297 68 G HA3 -0.301 3.659 3.960 0.000 0.000 0.297 68 G C 0.936 175.798 174.900 -0.062 0.000 1.422 68 G CA 1.491 46.561 45.100 -0.050 0.000 0.938 68 G HN 1.429 nan 8.290 nan 0.000 0.754 69 T N -0.094 114.296 114.554 -0.274 0.000 2.992 69 T HA 0.336 4.686 4.350 0.000 0.000 0.255 69 T C -0.362 174.148 174.700 -0.317 0.000 0.938 69 T CA 1.229 63.233 62.100 -0.160 0.000 0.895 69 T CB 0.146 68.972 68.868 -0.069 0.000 1.221 69 T HN 0.667 nan 8.240 nan 0.000 0.512 70 D N 0.431 120.475 120.400 -0.593 0.000 2.362 70 D HA 0.544 5.184 4.640 0.000 0.000 0.247 70 D C -1.243 174.598 176.300 -0.766 0.000 1.050 70 D CA -0.469 53.289 54.000 -0.404 0.000 0.839 70 D CB 0.724 41.412 40.800 -0.187 0.000 1.283 70 D HN 0.063 nan 8.370 nan 0.000 0.477 71 F N 0.875 120.908 119.950 0.138 0.000 2.588 71 F HA 0.557 5.084 4.527 0.000 0.000 0.310 71 F C -0.036 175.957 175.800 0.322 0.000 1.082 71 F CA -0.737 57.397 58.000 0.223 0.000 0.929 71 F CB 2.828 41.980 39.000 0.253 0.000 1.254 71 F HN 0.079 nan 8.300 nan 0.000 0.455 72 T N 3.189 118.034 114.554 0.484 0.000 3.031 72 T HA 0.397 4.747 4.350 0.000 0.000 0.305 72 T C -1.244 173.459 174.700 0.005 0.000 0.985 72 T CA -0.401 61.874 62.100 0.290 0.000 1.008 72 T CB 1.298 70.245 68.868 0.132 0.000 1.005 72 T HN 0.454 nan 8.240 nan 0.000 0.444 73 L N 3.395 124.344 121.223 -0.456 0.000 2.349 73 L HA 0.593 4.933 4.340 0.000 0.000 0.275 73 L C -0.086 176.513 176.870 -0.453 0.000 1.115 73 L CA 0.228 54.540 54.840 -0.881 0.000 0.820 73 L CB 0.496 41.519 42.059 -1.726 0.000 1.135 73 L HN 0.464 nan 8.230 nan 0.000 0.445 74 K N 5.445 125.639 120.400 -0.343 0.000 2.426 74 K HA 0.541 4.861 4.320 0.000 0.000 0.254 74 K C -1.375 175.029 176.600 -0.328 0.000 0.936 74 K CA -0.484 55.645 56.287 -0.264 0.000 0.801 74 K CB 1.303 33.698 32.500 -0.174 0.000 1.139 74 K HN 0.580 nan 8.250 nan 0.000 0.424 75 I N 3.339 123.688 120.570 -0.369 0.000 2.428 75 I HA 0.099 4.269 4.170 0.000 0.000 0.279 75 I C 0.892 176.782 176.117 -0.378 0.000 1.040 75 I CA -0.258 60.719 61.300 -0.538 0.000 1.171 75 I CB 1.628 39.311 38.000 -0.528 0.000 1.312 75 I HN 0.657 nan 8.210 nan 0.000 0.470 76 S N 4.546 120.045 115.700 -0.336 0.000 2.363 76 S HA -0.046 4.424 4.470 0.000 0.000 0.218 76 S C 0.951 175.449 174.600 -0.169 0.000 1.035 76 S CA 1.334 59.406 58.200 -0.213 0.000 1.043 76 S CB -0.043 63.054 63.200 -0.171 0.000 0.986 76 S HN 0.571 nan 8.310 nan 0.000 0.423 77 R N 1.181 121.583 120.500 -0.163 0.000 2.272 77 R HA 0.423 4.763 4.340 0.000 0.000 0.323 77 R C -1.416 174.814 176.300 -0.118 0.000 1.002 77 R CA -0.243 55.791 56.100 -0.109 0.000 0.900 77 R CB 1.400 31.652 30.300 -0.080 0.000 1.151 77 R HN 0.052 nan 8.270 nan 0.000 0.507 78 V N 3.883 123.735 119.914 -0.103 0.000 2.479 78 V HA 0.009 4.129 4.120 0.000 0.000 0.281 78 V C 0.534 176.607 176.094 -0.035 0.000 1.031 78 V CA 0.366 62.620 62.300 -0.077 0.000 1.038 78 V CB 0.559 32.346 31.823 -0.059 0.000 0.981 78 V HN 0.694 nan 8.190 nan 0.000 0.478 79 E N 3.068 123.262 120.200 -0.010 0.000 2.232 79 E HA 0.577 4.928 4.350 0.000 0.000 0.265 79 E C 1.187 177.804 176.600 0.029 0.000 1.001 79 E CA -0.197 56.209 56.400 0.009 0.000 0.870 79 E CB 1.406 31.119 29.700 0.022 0.000 1.175 79 E HN 0.621 nan 8.360 nan 0.000 0.407 80 A N 1.527 124.356 122.820 0.016 0.000 1.884 80 A HA -0.269 4.051 4.320 0.000 0.000 0.219 80 A C 1.608 179.213 177.584 0.036 0.000 1.197 80 A CA 1.851 53.896 52.037 0.014 0.000 0.637 80 A CB -0.625 18.374 19.000 -0.001 0.000 0.827 80 A HN 0.604 nan 8.150 nan 0.000 0.450 81 E N 0.652 120.881 120.200 0.047 0.000 2.527 81 E HA -0.050 4.300 4.350 0.000 0.000 0.204 81 E C 0.305 176.969 176.600 0.105 0.000 1.132 81 E CA 0.676 57.113 56.400 0.061 0.000 0.905 81 E CB -0.200 29.536 29.700 0.060 0.000 0.875 81 E HN 0.589 nan 8.360 nan 0.000 0.548 82 D N -0.601 119.884 120.400 0.142 0.000 2.369 82 D HA 0.049 4.690 4.640 0.000 0.000 0.211 82 D C 0.135 176.571 176.300 0.225 0.000 1.077 82 D CA -0.128 54.022 54.000 0.250 0.000 0.842 82 D CB 0.289 41.265 40.800 0.294 0.000 0.947 82 D HN 0.185 nan 8.370 nan 0.000 0.509 83 L N 0.810 122.108 121.223 0.124 0.000 2.559 83 L HA 0.255 4.595 4.340 0.000 0.000 0.282 83 L C 1.363 178.258 176.870 0.042 0.000 1.232 83 L CA 0.901 55.795 54.840 0.091 0.000 0.885 83 L CB 0.396 42.480 42.059 0.042 0.000 1.131 83 L HN 0.108 nan 8.230 nan 0.000 0.498 84 G N 1.740 110.557 108.800 0.028 0.000 2.351 84 G HA2 0.368 4.328 3.960 0.000 0.000 0.279 84 G HA3 0.368 4.328 3.960 0.000 0.000 0.279 84 G C -1.651 173.199 174.900 -0.085 0.000 1.297 84 G CA -0.142 44.907 45.100 -0.085 0.000 0.886 84 G HN 0.759 nan 8.290 nan 0.000 0.493 85 V N -1.491 118.303 119.914 -0.200 0.000 2.823 85 V HA 0.916 5.036 4.120 0.000 0.000 0.312 85 V C -1.348 174.518 176.094 -0.379 0.000 1.072 85 V CA -1.167 61.019 62.300 -0.191 0.000 0.937 85 V CB 1.579 33.272 31.823 -0.217 0.000 1.013 85 V HN 0.952 nan 8.190 nan 0.000 0.430 86 Y N 3.495 123.720 120.300 -0.125 0.000 2.487 86 Y HA 0.798 5.349 4.550 0.000 0.000 0.337 86 Y C -0.811 175.061 175.900 -0.045 0.000 1.076 86 Y CA -0.621 57.526 58.100 0.078 0.000 1.115 86 Y CB 2.180 40.806 38.460 0.276 0.000 1.235 86 Y HN 0.710 nan 8.280 nan 0.000 0.468 87 Y N 0.849 121.411 120.300 0.436 0.000 2.386 87 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 87 Y C -0.242 175.795 175.900 0.229 0.000 1.002 87 Y CA -1.485 56.794 58.100 0.298 0.000 1.068 87 Y CB 1.300 39.911 38.460 0.250 0.000 1.203 87 Y HN 0.788 nan 8.280 nan 0.000 0.443 88 c N 1.693 120.328 118.600 0.059 0.000 2.382 88 c HA 0.859 5.429 4.570 0.000 0.000 0.363 88 c C -0.563 173.578 174.090 0.086 0.000 1.213 88 c CA -1.024 55.122 56.329 -0.305 0.000 2.363 88 c CB 0.451 42.473 42.510 -0.812 0.000 2.397 88 c HN 0.789 nan 8.230 nan 0.000 0.573 89 F N 1.381 121.230 119.950 -0.168 0.000 2.591 89 F HA 0.504 5.031 4.527 0.000 0.000 0.309 89 F C -0.838 174.831 175.800 -0.217 0.000 1.098 89 F CA -0.571 57.306 58.000 -0.205 0.000 0.937 89 F CB 1.554 40.393 39.000 -0.269 0.000 1.250 89 F HN 0.785 nan 8.300 nan 0.000 0.447 90 Q N 3.382 122.724 119.800 -0.764 0.000 2.303 90 Q HA 0.491 4.831 4.340 0.000 0.000 0.257 90 Q C -0.253 175.109 176.000 -1.063 0.000 0.941 90 Q CA 0.142 55.571 55.803 -0.624 0.000 0.931 90 Q CB 1.513 30.045 28.738 -0.342 0.000 1.215 90 Q HN 1.055 nan 8.270 nan 0.000 0.437 91 G N 1.940 110.368 108.800 -0.621 0.000 2.833 91 G HA2 -0.034 3.927 3.960 0.000 0.000 0.214 91 G HA3 -0.034 3.927 3.960 0.000 0.000 0.214 91 G C 0.564 175.375 174.900 -0.148 0.000 1.075 91 G CA 0.161 44.978 45.100 -0.471 0.000 0.799 91 G HN 0.629 nan 8.290 nan 0.000 0.541 92 S N 0.620 116.304 115.700 -0.027 0.000 2.723 92 S HA 0.186 4.656 4.470 0.000 0.000 0.231 92 S C 0.053 174.360 174.600 -0.488 0.000 0.967 92 S CA 0.126 58.273 58.200 -0.088 0.000 0.958 92 S CB -0.283 62.851 63.200 -0.110 0.000 0.778 92 S HN 0.575 nan 8.310 nan 0.000 0.537 93 H N -1.713 117.324 119.070 -0.055 0.000 3.042 93 H HA 0.485 5.041 4.556 0.000 0.000 0.346 93 H C -1.031 174.251 175.328 -0.078 0.000 1.294 93 H CA -0.806 55.208 56.048 -0.056 0.000 1.141 93 H CB 1.166 30.890 29.762 -0.063 0.000 1.872 93 H HN -0.040 nan 8.280 nan 0.000 0.541 94 V N 2.657 122.616 119.914 0.074 0.000 2.743 94 V HA 0.307 4.427 4.120 0.000 0.000 0.301 94 V C -1.900 174.206 176.094 0.019 0.000 1.057 94 V CA -1.573 60.738 62.300 0.020 0.000 1.006 94 V CB 1.246 33.078 31.823 0.015 0.000 1.024 94 V HN 0.648 nan 8.190 nan 0.000 0.473 95 P HA 0.233 nan 4.420 nan 0.000 0.272 95 P C -2.682 174.571 177.300 -0.079 0.000 1.230 95 P CA -1.146 61.938 63.100 -0.027 0.000 0.788 95 P CB -0.210 31.483 31.700 -0.012 0.000 0.949 96 P HA 0.038 nan 4.420 nan 0.000 0.265 96 P C -0.742 176.369 177.300 -0.315 0.000 1.187 96 P CA 0.727 63.625 63.100 -0.337 0.000 0.766 96 P CB 0.219 31.796 31.700 -0.206 0.000 0.820 97 T N 3.247 117.515 114.554 -0.478 0.000 2.928 97 T HA 0.470 4.820 4.350 0.000 0.000 0.296 97 T C -0.513 174.072 174.700 -0.191 0.000 1.000 97 T CA -0.254 61.714 62.100 -0.221 0.000 0.989 97 T CB 0.334 69.125 68.868 -0.128 0.000 1.005 97 T HN 0.012 nan 8.240 nan 0.000 0.442 98 F N 1.436 121.427 119.950 0.069 0.000 2.378 98 F HA 0.663 5.190 4.527 -0.000 0.000 0.325 98 F C 1.348 177.200 175.800 0.087 0.000 1.097 98 F CA -0.065 58.003 58.000 0.114 0.000 1.079 98 F CB 0.864 39.881 39.000 0.028 0.000 1.240 98 F HN 0.712 nan 8.300 nan 0.000 0.519 99 G N -0.010 109.015 108.800 0.374 0.000 2.531 99 G HA2 0.416 4.376 3.960 0.000 0.000 0.281 99 G HA3 0.416 4.376 3.960 0.000 0.000 0.281 99 G C 0.872 175.955 174.900 0.306 0.000 1.382 99 G CA -0.247 45.007 45.100 0.256 0.000 1.045 99 G HN 0.849 nan 8.290 nan 0.000 0.533 100 G N -1.889 107.042 108.800 0.219 0.000 2.744 100 G HA2 0.482 4.442 3.960 0.000 0.000 0.211 100 G HA3 0.482 4.442 3.960 0.000 0.000 0.211 100 G C 0.861 175.855 174.900 0.157 0.000 1.146 100 G CA 0.909 46.121 45.100 0.187 0.000 0.787 100 G HN 1.986 nan 8.290 nan 0.000 0.534 101 G N -1.270 107.561 108.800 0.052 0.000 2.907 101 G HA2 0.167 4.127 3.960 0.000 0.000 0.686 101 G HA3 0.167 4.127 3.960 0.000 0.000 0.686 101 G C -0.614 174.235 174.900 -0.085 0.000 1.115 101 G CA -0.357 44.561 45.100 -0.303 0.000 0.760 101 G HN 0.556 nan 8.290 nan 0.000 0.620 102 T N 3.469 118.003 114.554 -0.034 0.000 2.809 102 T HA 0.529 4.879 4.350 0.000 0.000 0.284 102 T C 0.010 174.771 174.700 0.101 0.000 0.992 102 T CA -0.696 61.453 62.100 0.081 0.000 0.957 102 T CB 1.720 70.691 68.868 0.173 0.000 0.942 102 T HN 0.572 nan 8.240 nan 0.000 0.439 103 K N 3.834 124.278 120.400 0.073 0.000 2.262 103 K HA 0.268 4.588 4.320 0.000 0.000 0.282 103 K C -0.717 175.961 176.600 0.131 0.000 1.066 103 K CA -0.862 55.476 56.287 0.085 0.000 0.901 103 K CB 0.672 33.202 32.500 0.050 0.000 1.089 103 K HN 0.405 nan 8.250 nan 0.000 0.476 104 L N 5.850 127.187 121.223 0.190 0.000 2.315 104 L HA 0.214 4.554 4.340 0.000 0.000 0.283 104 L C -0.079 176.879 176.870 0.148 0.000 1.089 104 L CA 0.215 55.166 54.840 0.185 0.000 0.833 104 L CB 0.246 42.482 42.059 0.296 0.000 1.170 104 L HN 0.696 nan 8.230 nan 0.000 0.442 105 E N 4.798 125.081 120.200 0.138 0.000 2.222 105 E HA 0.458 4.808 4.350 0.000 0.000 0.267 105 E C -0.876 175.806 176.600 0.136 0.000 0.884 105 E CA -0.873 55.621 56.400 0.156 0.000 0.764 105 E CB 1.847 31.691 29.700 0.241 0.000 1.169 105 E HN 0.528 nan 8.360 nan 0.000 0.413 106 I N 3.461 124.085 120.570 0.090 0.000 2.379 106 I HA 0.088 4.258 4.170 0.000 0.000 0.290 106 I C 0.641 176.773 176.117 0.025 0.000 1.063 106 I CA -0.329 60.993 61.300 0.037 0.000 1.351 106 I CB 0.531 38.523 38.000 -0.014 0.000 1.410 106 I HN 0.427 nan 8.210 nan 0.000 0.505 107 K N 6.395 126.820 120.400 0.041 0.000 2.397 107 K HA 0.235 4.555 4.320 0.000 0.000 0.265 107 K C 0.067 176.499 176.600 -0.279 0.000 0.982 107 K CA 0.134 56.432 56.287 0.020 0.000 0.931 107 K CB 0.635 33.175 32.500 0.067 0.000 0.943 107 K HN 0.544 nan 8.250 nan 0.000 0.501 108 R N -0.056 120.073 120.500 -0.619 0.000 2.710 108 R HA 0.304 4.644 4.340 0.000 0.000 0.270 108 R C -1.589 174.459 176.300 -0.421 0.000 1.021 108 R CA -0.642 55.061 56.100 -0.661 0.000 0.889 108 R CB 1.629 31.289 30.300 -1.066 0.000 1.243 108 R HN 0.736 nan 8.270 nan 0.000 0.464 109 A N 2.304 125.002 122.820 -0.203 0.000 2.546 109 A HA 0.097 4.417 4.320 0.000 0.000 0.243 109 A C -0.544 177.057 177.584 0.028 0.000 1.063 109 A CA 0.339 52.344 52.037 -0.052 0.000 0.757 109 A CB -0.271 18.712 19.000 -0.028 0.000 0.991 109 A HN 0.686 nan 8.150 nan 0.000 0.503 110 D N 0.594 121.089 120.400 0.158 0.000 2.378 110 D HA 0.470 5.110 4.640 0.000 0.000 0.238 110 D C 0.303 176.743 176.300 0.233 0.000 1.180 110 D CA 1.467 55.649 54.000 0.304 0.000 0.895 110 D CB 0.590 41.511 40.800 0.202 0.000 1.192 110 D HN 0.859 nan 8.370 nan 0.000 0.438 111 A N 0.148 123.170 122.820 0.336 0.000 2.572 111 A HA 0.752 5.072 4.320 0.000 0.000 0.295 111 A C -1.429 176.390 177.584 0.391 0.000 1.072 111 A CA -0.728 51.483 52.037 0.290 0.000 0.691 111 A CB 1.624 20.783 19.000 0.264 0.000 1.291 111 A HN 0.602 nan 8.150 nan 0.000 0.404 112 A N 2.085 125.080 122.820 0.291 0.000 2.317 112 A HA 0.853 5.173 4.320 0.000 0.000 0.327 112 A C -2.625 175.111 177.584 0.253 0.000 1.178 112 A CA -1.861 50.355 52.037 0.298 0.000 0.817 112 A CB 0.375 19.480 19.000 0.174 0.000 1.189 112 A HN 0.600 nan 8.150 nan 0.000 0.489 113 P HA 0.048 nan 4.420 nan 0.000 0.261 113 P C -0.280 177.098 177.300 0.129 0.000 1.203 113 P CA 0.439 63.638 63.100 0.165 0.000 0.767 113 P CB 0.092 31.735 31.700 -0.095 0.000 0.785 114 T N 3.770 118.418 114.554 0.157 0.000 2.961 114 T HA 0.166 4.516 4.350 0.000 0.000 0.270 114 T C 0.668 175.444 174.700 0.125 0.000 0.926 114 T CA -0.170 62.001 62.100 0.118 0.000 1.112 114 T CB -0.398 68.540 68.868 0.116 0.000 0.926 114 T HN 0.134 nan 8.240 nan 0.000 0.612 115 V N 3.122 123.086 119.914 0.083 0.000 2.607 115 V HA 0.554 4.674 4.120 0.000 0.000 0.289 115 V C 0.491 176.627 176.094 0.070 0.000 1.053 115 V CA -0.444 61.900 62.300 0.072 0.000 0.996 115 V CB 1.712 33.537 31.823 0.004 0.000 0.995 115 V HN 0.768 nan 8.190 nan 0.000 0.476 116 S N 4.183 119.951 115.700 0.113 0.000 2.575 116 S HA 0.678 5.148 4.470 0.000 0.000 0.278 116 S C -1.074 173.479 174.600 -0.079 0.000 1.139 116 S CA -0.514 57.694 58.200 0.014 0.000 0.954 116 S CB 1.241 64.557 63.200 0.194 0.000 1.054 116 S HN 0.674 nan 8.310 nan 0.000 0.483 117 I N 4.182 124.575 120.570 -0.295 0.000 2.474 117 I HA 0.659 4.829 4.170 0.000 0.000 0.294 117 I C -1.879 173.986 176.117 -0.420 0.000 1.005 117 I CA -1.013 60.203 61.300 -0.140 0.000 1.113 117 I CB 0.982 39.005 38.000 0.038 0.000 1.289 117 I HN 0.622 nan 8.210 nan 0.000 0.436 118 F N 7.686 127.539 119.950 -0.163 0.000 2.539 118 F HA 0.536 5.063 4.527 0.000 0.000 0.318 118 F C -2.140 173.414 175.800 -0.410 0.000 1.135 118 F CA -2.032 55.796 58.000 -0.286 0.000 0.915 118 F CB 1.504 40.383 39.000 -0.201 0.000 1.176 118 F HN 0.277 nan 8.300 nan 0.000 0.440 119 P HA 0.197 nan 4.420 nan 0.000 0.274 119 P C -2.648 174.535 177.300 -0.195 0.000 1.260 119 P CA -1.219 61.604 63.100 -0.461 0.000 0.793 119 P CB 0.023 31.416 31.700 -0.512 0.000 1.048 120 P HA 0.062 nan 4.420 nan 0.000 0.269 120 P C 0.031 177.239 177.300 -0.153 0.000 1.215 120 P CA 0.199 63.138 63.100 -0.269 0.000 0.780 120 P CB 0.185 31.576 31.700 -0.515 0.000 0.898 121 S N -0.334 115.291 115.700 -0.126 0.000 2.646 121 S HA 0.210 4.680 4.470 0.000 0.000 0.276 121 S C 1.379 175.942 174.600 -0.062 0.000 1.222 121 S CA 0.041 58.197 58.200 -0.073 0.000 1.014 121 S CB 0.811 63.975 63.200 -0.061 0.000 0.991 121 S HN 0.455 nan 8.310 nan 0.000 0.533 122 S N 0.507 116.190 115.700 -0.028 0.000 2.374 122 S HA -0.260 4.210 4.470 0.000 0.000 0.227 122 S C 1.600 176.184 174.600 -0.026 0.000 1.037 122 S CA 1.382 59.573 58.200 -0.014 0.000 1.024 122 S CB -0.994 62.207 63.200 0.001 0.000 0.861 122 S HN 0.868 nan 8.310 nan 0.000 0.456 123 E N 1.082 121.264 120.200 -0.029 0.000 2.130 123 E HA -0.284 4.066 4.350 0.000 0.000 0.196 123 E C 2.359 178.933 176.600 -0.043 0.000 0.998 123 E CA 1.468 57.849 56.400 -0.031 0.000 0.806 123 E CB -0.189 29.493 29.700 -0.031 0.000 0.738 123 E HN 0.790 nan 8.360 nan 0.000 0.459 124 Q N 0.102 119.865 119.800 -0.063 0.000 2.033 124 Q HA -0.096 4.245 4.340 0.000 0.000 0.196 124 Q C 2.422 178.376 176.000 -0.077 0.000 0.970 124 Q CA 0.830 56.585 55.803 -0.080 0.000 0.828 124 Q CB -0.023 28.645 28.738 -0.117 0.000 0.895 124 Q HN 0.328 nan 8.270 nan 0.000 0.440 125 L N 0.384 121.557 121.223 -0.083 0.000 2.129 125 L HA -0.217 4.123 4.340 0.000 0.000 0.212 125 L C 2.321 179.175 176.870 -0.026 0.000 1.087 125 L CA 1.417 56.219 54.840 -0.063 0.000 0.757 125 L CB -0.453 41.580 42.059 -0.043 0.000 0.896 125 L HN 0.355 nan 8.230 nan 0.000 0.434 126 T N -1.127 113.414 114.554 -0.022 0.000 2.821 126 T HA -0.126 4.224 4.350 0.000 0.000 0.267 126 T C 1.930 176.621 174.700 -0.015 0.000 1.046 126 T CA 1.519 63.612 62.100 -0.012 0.000 1.139 126 T CB -0.135 68.727 68.868 -0.010 0.000 0.871 126 T HN 0.528 nan 8.240 nan 0.000 0.454 127 S N 0.439 116.125 115.700 -0.025 0.000 2.607 127 S HA 0.324 4.794 4.470 0.000 0.000 0.224 127 S C 1.612 176.198 174.600 -0.023 0.000 0.969 127 S CA 0.463 58.649 58.200 -0.023 0.000 0.927 127 S CB -0.258 62.925 63.200 -0.028 0.000 0.772 127 S HN 0.736 nan 8.310 nan 0.000 0.533 128 G N -0.369 108.416 108.800 -0.026 0.000 2.164 128 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 128 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 128 G C 0.141 175.025 174.900 -0.028 0.000 1.031 128 G CA -0.361 44.728 45.100 -0.018 0.000 0.730 128 G HN 1.169 nan 8.290 nan 0.000 0.501 129 G N -1.347 107.420 108.800 -0.055 0.000 2.619 129 G HA2 0.989 4.949 3.960 0.000 0.000 0.296 129 G HA3 0.989 4.949 3.960 0.000 0.000 0.296 129 G C -0.611 174.207 174.900 -0.137 0.000 1.334 129 G CA -0.053 45.002 45.100 -0.075 0.000 0.934 129 G HN 1.726 nan 8.290 nan 0.000 0.476 130 A N 0.361 123.072 122.820 -0.182 0.000 2.414 130 A HA 0.747 5.067 4.320 0.000 0.000 0.286 130 A C -0.443 176.953 177.584 -0.313 0.000 1.073 130 A CA -0.508 51.325 52.037 -0.340 0.000 0.727 130 A CB 1.466 20.134 19.000 -0.552 0.000 1.215 130 A HN 0.845 nan 8.150 nan 0.000 0.430 131 S N 1.426 116.946 115.700 -0.300 0.000 2.566 131 S HA 0.479 4.949 4.470 0.000 0.000 0.324 131 S C -0.190 174.245 174.600 -0.275 0.000 1.081 131 S CA -0.484 57.556 58.200 -0.267 0.000 1.105 131 S CB 1.255 64.337 63.200 -0.196 0.000 0.981 131 S HN 0.620 nan 8.310 nan 0.000 0.464 132 V N 4.297 124.021 119.914 -0.317 0.000 2.461 132 V HA 0.388 4.508 4.120 0.000 0.000 0.275 132 V C 0.045 176.064 176.094 -0.123 0.000 1.047 132 V CA -0.450 61.731 62.300 -0.199 0.000 0.955 132 V CB 1.030 32.704 31.823 -0.249 0.000 0.988 132 V HN 0.642 nan 8.190 nan 0.000 0.471 133 V N 4.001 123.933 119.914 0.030 0.000 2.628 133 V HA 0.489 4.610 4.120 0.000 0.000 0.306 133 V C -0.308 175.852 176.094 0.109 0.000 1.045 133 V CA -0.536 61.756 62.300 -0.012 0.000 0.905 133 V CB 1.956 33.608 31.823 -0.286 0.000 0.997 133 V HN 0.980 nan 8.190 nan 0.000 0.436 134 c N 5.709 124.342 118.600 0.056 0.000 2.383 134 c HA 0.681 5.251 4.570 0.000 0.000 0.330 134 c C -0.862 173.180 174.090 -0.081 0.000 1.168 134 c CA -0.694 55.652 56.329 0.029 0.000 1.374 134 c CB -0.366 42.181 42.510 0.061 0.000 2.014 134 c HN 0.670 nan 8.230 nan 0.000 0.439 135 F N 6.537 126.606 119.950 0.198 0.000 2.411 135 F HA 0.466 4.993 4.527 0.000 0.000 0.355 135 F C 0.427 176.283 175.800 0.094 0.000 1.117 135 F CA -0.927 57.150 58.000 0.129 0.000 1.139 135 F CB 0.934 40.027 39.000 0.155 0.000 1.120 135 F HN 0.249 nan 8.300 nan 0.000 0.493 136 L N 4.817 126.196 121.223 0.260 0.000 2.407 136 L HA 0.266 4.606 4.340 0.000 0.000 0.261 136 L C -0.168 176.927 176.870 0.375 0.000 1.108 136 L CA -0.180 54.781 54.840 0.202 0.000 0.995 136 L CB -0.748 41.333 42.059 0.036 0.000 1.349 136 L HN 0.499 nan 8.230 nan 0.000 0.423 137 N N 2.964 121.841 118.700 0.294 0.000 2.518 137 N HA 0.178 4.918 4.740 0.000 0.000 0.283 137 N C 0.187 175.845 175.510 0.248 0.000 1.119 137 N CA -0.150 53.034 53.050 0.223 0.000 0.983 137 N CB 0.881 39.443 38.487 0.125 0.000 1.139 137 N HN 0.300 nan 8.380 nan 0.000 0.465 138 N N 1.239 120.017 118.700 0.130 0.000 2.608 138 N HA -0.216 4.524 4.740 0.000 0.000 0.273 138 N C -0.979 174.636 175.510 0.175 0.000 1.133 138 N CA 0.856 53.946 53.050 0.066 0.000 0.726 138 N CB -1.120 37.408 38.487 0.068 0.000 0.890 138 N HN 0.452 nan 8.380 nan 0.000 0.548 139 F N -0.641 119.400 119.950 0.152 0.000 2.814 139 F HA 0.864 5.391 4.527 0.000 0.000 0.353 139 F C -0.613 175.390 175.800 0.339 0.000 1.177 139 F CA -1.294 56.821 58.000 0.191 0.000 1.036 139 F CB 1.168 40.184 39.000 0.027 0.000 1.455 139 F HN 0.057 nan 8.300 nan 0.000 0.520 140 Y N 0.107 120.773 120.300 0.611 0.000 2.521 140 Y HA 0.492 5.042 4.550 0.000 0.000 0.326 140 Y C -3.129 173.144 175.900 0.621 0.000 1.176 140 Y CA -2.026 56.376 58.100 0.503 0.000 1.079 140 Y CB 1.888 40.504 38.460 0.260 0.000 1.341 140 Y HN 0.388 nan 8.280 nan 0.000 0.456 141 P HA 0.146 nan 4.420 nan 0.000 0.291 141 P C 0.062 177.444 177.300 0.137 0.000 1.287 141 P CA 0.114 62.880 63.100 -0.557 0.000 0.767 141 P CB 0.748 32.183 31.700 -0.441 0.000 1.290 142 K N 0.035 120.365 120.400 -0.117 0.000 2.026 142 K HA -0.119 4.201 4.320 0.000 0.000 0.208 142 K C 0.603 177.289 176.600 0.143 0.000 1.048 142 K CA 1.340 57.471 56.287 -0.260 0.000 0.929 142 K CB -0.805 31.280 32.500 -0.692 0.000 0.713 142 K HN 0.334 nan 8.250 nan 0.000 0.439 143 D N 1.022 121.460 120.400 0.065 0.000 2.472 143 D HA 0.005 4.645 4.640 0.000 0.000 0.248 143 D C -0.536 175.860 176.300 0.160 0.000 1.174 143 D CA 0.624 54.690 54.000 0.110 0.000 0.883 143 D CB 0.146 40.986 40.800 0.067 0.000 1.149 143 D HN 0.298 nan 8.370 nan 0.000 0.488 144 I N 3.066 123.707 120.570 0.118 0.000 3.006 144 I HA 0.316 4.486 4.170 0.000 0.000 0.306 144 I C -1.493 174.635 176.117 0.019 0.000 1.250 144 I CA -0.850 60.407 61.300 -0.073 0.000 0.996 144 I CB 2.172 39.860 38.000 -0.520 0.000 1.261 144 I HN 0.221 nan 8.210 nan 0.000 0.442 145 N N 4.432 123.109 118.700 -0.038 0.000 2.430 145 N HA 0.454 5.194 4.740 0.000 0.000 0.290 145 N C -1.747 173.715 175.510 -0.079 0.000 1.063 145 N CA -0.404 52.636 53.050 -0.017 0.000 0.883 145 N CB 2.749 41.240 38.487 0.006 0.000 1.465 145 N HN 0.208 nan 8.380 nan 0.000 0.493 146 V N 3.667 123.530 119.914 -0.085 0.000 2.347 146 V HA 0.358 4.478 4.120 0.000 0.000 0.280 146 V C -0.071 175.946 176.094 -0.129 0.000 1.021 146 V CA -0.402 61.804 62.300 -0.156 0.000 0.847 146 V CB 1.205 32.924 31.823 -0.173 0.000 0.990 146 V HN 0.442 nan 8.190 nan 0.000 0.444 147 K N 3.919 124.210 120.400 -0.182 0.000 2.270 147 K HA 0.416 4.736 4.320 0.000 0.000 0.255 147 K C -1.325 175.136 176.600 -0.232 0.000 0.936 147 K CA -0.531 55.690 56.287 -0.109 0.000 0.809 147 K CB 2.404 34.865 32.500 -0.065 0.000 1.131 147 K HN 0.559 nan 8.250 nan 0.000 0.427 148 W N 2.153 123.450 121.300 -0.005 0.000 2.390 148 W HA 0.285 4.945 4.660 0.000 0.000 0.312 148 W C 0.063 176.573 176.519 -0.016 0.000 1.123 148 W CA -0.369 56.980 57.345 0.007 0.000 1.202 148 W CB 1.262 30.736 29.460 0.024 0.000 1.251 148 W HN 0.242 nan 8.180 nan 0.000 0.511 149 K N 3.642 124.152 120.400 0.184 0.000 2.376 149 K HA 0.531 4.851 4.320 0.000 0.000 0.257 149 K C -1.342 175.264 176.600 0.009 0.000 0.939 149 K CA -0.626 55.696 56.287 0.058 0.000 0.809 149 K CB 1.364 33.853 32.500 -0.018 0.000 1.121 149 K HN 0.249 nan 8.250 nan 0.000 0.425 150 I N 3.102 123.600 120.570 -0.120 0.000 2.410 150 I HA 0.191 4.361 4.170 0.000 0.000 0.286 150 I C -0.857 175.058 176.117 -0.336 0.000 1.009 150 I CA -0.479 60.586 61.300 -0.393 0.000 1.111 150 I CB 1.708 39.395 38.000 -0.522 0.000 1.262 150 I HN 0.583 nan 8.210 nan 0.000 0.443 151 D N 5.875 126.082 120.400 -0.322 0.000 3.205 151 D HA -0.074 4.566 4.640 0.000 0.000 0.227 151 D C 0.585 176.819 176.300 -0.110 0.000 1.171 151 D CA 2.024 55.915 54.000 -0.182 0.000 0.929 151 D CB -0.583 40.156 40.800 -0.102 0.000 0.900 151 D HN 1.163 nan 8.370 nan 0.000 0.404 152 G N 0.304 109.043 108.800 -0.102 0.000 2.627 152 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 152 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 152 G C 0.389 175.252 174.900 -0.061 0.000 1.331 152 G CA 0.098 45.158 45.100 -0.067 0.000 0.891 152 G HN 0.649 nan 8.290 nan 0.000 0.539 153 S N 0.872 116.547 115.700 -0.042 0.000 3.033 153 S HA 0.283 4.753 4.470 0.000 0.000 0.258 153 S C 0.211 174.794 174.600 -0.028 0.000 1.207 153 S CA 0.442 58.623 58.200 -0.033 0.000 1.248 153 S CB -0.549 62.637 63.200 -0.024 0.000 0.932 153 S HN 0.381 nan 8.310 nan 0.000 0.472 154 E N 2.576 122.752 120.200 -0.041 0.000 2.081 154 E HA 0.258 4.608 4.350 0.000 0.000 0.281 154 E C 0.225 176.810 176.600 -0.025 0.000 0.986 154 E CA -0.248 56.131 56.400 -0.036 0.000 0.796 154 E CB 0.821 30.488 29.700 -0.054 0.000 1.085 154 E HN 0.473 nan 8.360 nan 0.000 0.398 155 R N 1.418 121.920 120.500 0.003 0.000 2.574 155 R HA 0.334 4.674 4.340 0.000 0.000 0.266 155 R C 0.695 177.025 176.300 0.049 0.000 1.157 155 R CA -0.575 55.550 56.100 0.042 0.000 1.187 155 R CB 0.723 31.047 30.300 0.039 0.000 1.179 155 R HN 0.441 nan 8.270 nan 0.000 0.600 156 Q N 0.203 120.057 119.800 0.090 0.000 2.882 156 Q HA 0.312 4.652 4.340 0.000 0.000 0.315 156 Q C -1.233 174.800 176.000 0.054 0.000 1.004 156 Q CA -0.777 55.060 55.803 0.056 0.000 0.777 156 Q CB 2.285 31.047 28.738 0.040 0.000 1.506 156 Q HN 0.443 nan 8.270 nan 0.000 0.489 157 N N -0.596 118.120 118.700 0.027 0.000 2.549 157 N HA 0.447 5.187 4.740 0.000 0.000 0.281 157 N C -1.017 174.495 175.510 0.003 0.000 1.084 157 N CA 0.484 53.548 53.050 0.023 0.000 0.862 157 N CB 1.250 39.749 38.487 0.021 0.000 1.333 157 N HN 0.759 nan 8.380 nan 0.000 0.523 158 G N 1.454 110.252 108.800 -0.003 0.000 2.511 158 G HA2 -0.050 3.910 3.960 0.000 0.000 0.205 158 G HA3 -0.050 3.910 3.960 0.000 0.000 0.205 158 G C -1.274 173.586 174.900 -0.067 0.000 1.098 158 G CA -0.488 44.593 45.100 -0.030 0.000 0.812 158 G HN 0.405 nan 8.290 nan 0.000 0.497 159 V N 0.587 120.485 119.914 -0.026 0.000 2.656 159 V HA 0.767 4.887 4.120 0.000 0.000 0.307 159 V C -0.421 175.683 176.094 0.017 0.000 1.051 159 V CA -1.025 61.261 62.300 -0.023 0.000 0.893 159 V CB 1.988 33.858 31.823 0.079 0.000 0.999 159 V HN 0.366 nan 8.190 nan 0.000 0.426 160 L N 5.239 126.466 121.223 0.008 0.000 2.305 160 L HA 0.619 4.960 4.340 0.000 0.000 0.284 160 L C -0.323 176.566 176.870 0.031 0.000 1.013 160 L CA 0.027 54.880 54.840 0.022 0.000 0.819 160 L CB 1.585 43.644 42.059 0.001 0.000 1.227 160 L HN 0.593 nan 8.230 nan 0.000 0.417 161 N N 2.533 121.254 118.700 0.035 0.000 2.354 161 N HA 0.536 5.276 4.740 0.000 0.000 0.287 161 N C -1.290 174.220 175.510 0.001 0.000 1.016 161 N CA -0.482 52.540 53.050 -0.046 0.000 0.871 161 N CB 2.203 40.603 38.487 -0.145 0.000 1.299 161 N HN 0.410 nan 8.380 nan 0.000 0.482 162 S N 1.077 116.763 115.700 -0.023 0.000 2.536 162 S HA 0.532 5.002 4.470 0.000 0.000 0.287 162 S C -0.904 173.780 174.600 0.139 0.000 1.101 162 S CA -0.801 57.485 58.200 0.143 0.000 0.950 162 S CB 1.820 65.100 63.200 0.133 0.000 1.056 162 S HN 0.367 nan 8.310 nan 0.000 0.481 163 W N 2.173 123.521 121.300 0.081 0.000 2.570 163 W HA 0.353 5.013 4.660 -0.000 0.000 0.337 163 W C 0.539 177.103 176.519 0.075 0.000 1.067 163 W CA -0.870 56.526 57.345 0.085 0.000 1.229 163 W CB 1.689 31.180 29.460 0.052 0.000 1.355 163 W HN 0.645 nan 8.180 nan 0.000 0.555 164 T N -0.821 113.924 114.554 0.318 0.000 2.868 164 T HA 0.151 4.501 4.350 0.000 0.000 0.292 164 T C -0.177 174.682 174.700 0.265 0.000 1.028 164 T CA -0.545 61.681 62.100 0.211 0.000 1.059 164 T CB 1.044 69.987 68.868 0.125 0.000 0.991 164 T HN 0.174 nan 8.240 nan 0.000 0.531 165 D N 0.109 120.620 120.400 0.186 0.000 2.414 165 D HA 0.227 4.867 4.640 0.000 0.000 0.251 165 D C 0.234 176.638 176.300 0.174 0.000 1.252 165 D CA -0.566 53.559 54.000 0.208 0.000 0.999 165 D CB 0.259 41.129 40.800 0.115 0.000 1.093 165 D HN 0.719 nan 8.370 nan 0.000 0.515 166 Q N 0.711 120.572 119.800 0.102 0.000 2.300 166 Q HA -0.053 4.287 4.340 0.000 0.000 0.280 166 Q C -0.526 175.359 176.000 -0.192 0.000 1.033 166 Q CA -0.042 55.562 55.803 -0.332 0.000 0.903 166 Q CB 0.521 29.075 28.738 -0.306 0.000 1.195 166 Q HN 0.349 nan 8.270 nan 0.000 0.386 167 D N 2.764 123.017 120.400 -0.244 0.000 2.371 167 D HA -0.013 4.627 4.640 0.000 0.000 0.256 167 D C 0.224 176.455 176.300 -0.116 0.000 1.193 167 D CA 0.144 54.062 54.000 -0.136 0.000 0.881 167 D CB 1.034 41.758 40.800 -0.126 0.000 1.143 167 D HN 0.694 nan 8.370 nan 0.000 0.473 168 S N 4.242 119.899 115.700 -0.071 0.000 2.460 168 S HA -0.236 4.234 4.470 0.000 0.000 0.241 168 S C 0.546 175.115 174.600 -0.052 0.000 1.051 168 S CA 1.315 59.485 58.200 -0.051 0.000 1.223 168 S CB -0.135 63.045 63.200 -0.032 0.000 1.160 168 S HN 0.563 nan 8.310 nan 0.000 0.424 169 K N 1.163 121.536 120.400 -0.046 0.000 2.507 169 K HA 0.463 4.783 4.320 0.000 0.000 0.253 169 K C -0.451 176.120 176.600 -0.048 0.000 0.969 169 K CA 0.256 56.517 56.287 -0.043 0.000 0.908 169 K CB 1.620 34.104 32.500 -0.028 0.000 1.127 169 K HN 0.467 nan 8.250 nan 0.000 0.437 170 D N 0.746 121.110 120.400 -0.061 0.000 4.346 170 D HA -0.176 4.464 4.640 0.000 0.000 0.192 170 D C -0.439 175.805 176.300 -0.093 0.000 0.394 170 D CA 0.866 54.828 54.000 -0.063 0.000 0.626 170 D CB -0.538 40.229 40.800 -0.054 0.000 1.619 170 D HN 0.282 nan 8.370 nan 0.000 0.104 171 S N -0.384 115.244 115.700 -0.120 0.000 3.380 171 S HA -0.204 4.266 4.470 0.000 0.000 0.300 171 S C 0.534 175.009 174.600 -0.209 0.000 1.255 171 S CA 1.517 59.614 58.200 -0.171 0.000 0.963 171 S CB -2.769 60.332 63.200 -0.166 0.000 1.106 171 S HN 1.120 nan 8.310 nan 0.000 0.629 172 T N -1.483 112.962 114.554 -0.182 0.000 2.849 172 T HA 0.731 5.081 4.350 0.000 0.000 0.276 172 T C -0.037 174.417 174.700 -0.410 0.000 0.971 172 T CA -0.533 61.470 62.100 -0.162 0.000 0.949 172 T CB 0.819 69.653 68.868 -0.058 0.000 1.093 172 T HN 0.147 nan 8.240 nan 0.000 0.545 173 Y N -0.839 119.313 120.300 -0.246 0.000 2.654 173 Y HA 0.709 5.259 4.550 0.000 0.000 0.327 173 Y C 0.547 176.097 175.900 -0.583 0.000 1.122 173 Y CA -0.929 56.950 58.100 -0.367 0.000 1.227 173 Y CB 2.226 40.425 38.460 -0.434 0.000 1.370 173 Y HN 0.830 nan 8.280 nan 0.000 0.528 174 S N 1.175 116.770 115.700 -0.176 0.000 2.537 174 S HA 0.623 5.093 4.470 0.000 0.000 0.271 174 S C -1.434 173.218 174.600 0.087 0.000 1.148 174 S CA -0.873 57.274 58.200 -0.088 0.000 0.868 174 S CB 1.978 65.175 63.200 -0.006 0.000 1.115 174 S HN 0.600 nan 8.310 nan 0.000 0.461 175 M N 1.791 121.469 119.600 0.131 0.000 2.631 175 M HA 0.732 5.212 4.480 0.000 0.000 0.288 175 M C -1.741 174.557 176.300 -0.003 0.000 1.260 175 M CA -0.393 54.817 55.300 -0.150 0.000 0.842 175 M CB 2.214 34.511 32.600 -0.504 0.000 1.743 175 M HN 0.666 nan 8.290 nan 0.000 0.461 176 S N 1.402 117.066 115.700 -0.059 0.000 2.614 176 S HA 0.567 5.037 4.470 0.000 0.000 0.275 176 S C -1.732 172.864 174.600 -0.006 0.000 1.161 176 S CA -0.438 57.819 58.200 0.095 0.000 0.969 176 S CB 1.803 65.154 63.200 0.251 0.000 1.059 176 S HN 0.741 nan 8.310 nan 0.000 0.482 177 S N 3.089 118.810 115.700 0.035 0.000 2.502 177 S HA 0.789 5.259 4.470 0.000 0.000 0.304 177 S C -0.878 173.832 174.600 0.183 0.000 1.097 177 S CA -0.232 58.040 58.200 0.121 0.000 1.045 177 S CB 1.415 64.733 63.200 0.196 0.000 1.019 177 S HN 0.739 nan 8.310 nan 0.000 0.481 178 T N 5.225 119.823 114.554 0.073 0.000 2.861 178 T HA 0.476 4.826 4.350 0.000 0.000 0.287 178 T C -1.366 173.201 174.700 -0.223 0.000 1.003 178 T CA -0.572 61.487 62.100 -0.068 0.000 0.977 178 T CB 1.268 70.085 68.868 -0.084 0.000 0.996 178 T HN 0.602 nan 8.240 nan 0.000 0.448 179 L N 3.538 124.452 121.223 -0.514 0.000 2.319 179 L HA 0.636 4.977 4.340 0.000 0.000 0.281 179 L C -1.080 175.535 176.870 -0.425 0.000 1.005 179 L CA -0.323 54.102 54.840 -0.692 0.000 0.828 179 L CB 1.311 42.455 42.059 -1.526 0.000 1.227 179 L HN 0.637 nan 8.230 nan 0.000 0.415 180 T N 6.577 120.973 114.554 -0.264 0.000 2.809 180 T HA 0.644 4.994 4.350 0.000 0.000 0.284 180 T C -0.099 174.527 174.700 -0.124 0.000 0.992 180 T CA -0.310 61.679 62.100 -0.185 0.000 0.957 180 T CB 1.562 70.350 68.868 -0.133 0.000 0.942 180 T HN 0.499 nan 8.240 nan 0.000 0.439 181 L N 1.631 122.792 121.223 -0.102 0.000 2.256 181 L HA 0.767 5.107 4.340 0.000 0.000 0.261 181 L C 0.882 177.741 176.870 -0.019 0.000 1.022 181 L CA -1.395 53.431 54.840 -0.022 0.000 0.828 181 L CB 1.404 43.498 42.059 0.059 0.000 1.374 181 L HN 0.599 nan 8.230 nan 0.000 0.436 182 T N -3.379 111.190 114.554 0.024 0.000 2.874 182 T HA 0.209 4.559 4.350 0.000 0.000 0.281 182 T C 0.778 175.510 174.700 0.054 0.000 0.994 182 T CA -0.520 61.593 62.100 0.021 0.000 1.015 182 T CB 1.505 70.390 68.868 0.029 0.000 1.028 182 T HN 0.739 nan 8.240 nan 0.000 0.523 183 K N 0.631 121.056 120.400 0.041 0.000 2.032 183 K HA -0.180 4.141 4.320 0.000 0.000 0.209 183 K C 1.510 178.192 176.600 0.137 0.000 1.048 183 K CA 2.147 58.486 56.287 0.087 0.000 0.927 183 K CB -0.424 32.109 32.500 0.054 0.000 0.712 183 K HN 0.738 nan 8.250 nan 0.000 0.441 184 D N -0.220 120.232 120.400 0.088 0.000 2.269 184 D HA -0.133 4.507 4.640 0.000 0.000 0.208 184 D C 1.647 177.996 176.300 0.081 0.000 0.963 184 D CA 0.935 54.978 54.000 0.073 0.000 0.864 184 D CB 0.166 40.989 40.800 0.040 0.000 0.936 184 D HN 0.312 nan 8.370 nan 0.000 0.505 185 E N -0.538 119.734 120.200 0.120 0.000 2.230 185 E HA -0.175 4.175 4.350 0.000 0.000 0.192 185 E C 1.622 178.402 176.600 0.300 0.000 0.987 185 E CA 0.635 57.131 56.400 0.160 0.000 0.841 185 E CB -0.337 29.461 29.700 0.164 0.000 0.783 185 E HN 0.427 nan 8.360 nan 0.000 0.481 186 Y N 1.613 122.014 120.300 0.167 0.000 2.242 186 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 186 Y C 1.528 177.564 175.900 0.226 0.000 1.137 186 Y CA 1.966 60.197 58.100 0.219 0.000 1.181 186 Y CB 0.138 38.626 38.460 0.047 0.000 0.989 186 Y HN 0.084 nan 8.280 nan 0.000 0.527 187 E N 0.019 120.277 120.200 0.097 0.000 2.358 187 E HA -0.069 4.281 4.350 0.000 0.000 0.195 187 E C 1.558 178.096 176.600 -0.104 0.000 1.010 187 E CA 0.346 56.720 56.400 -0.042 0.000 0.856 187 E CB -0.119 29.602 29.700 0.035 0.000 0.795 187 E HN 0.515 nan 8.360 nan 0.000 0.504 188 R N 0.440 120.849 120.500 -0.152 0.000 2.346 188 R HA 0.082 4.422 4.340 0.000 0.000 0.225 188 R C -0.144 175.733 176.300 -0.705 0.000 0.987 188 R CA 0.313 56.181 56.100 -0.388 0.000 1.106 188 R CB 0.071 30.115 30.300 -0.426 0.000 1.090 188 R HN 0.224 nan 8.270 nan 0.000 0.502 189 H N -3.511 115.500 119.070 -0.099 0.000 2.933 189 H HA 0.215 4.771 4.556 0.000 0.000 0.310 189 H C -0.213 174.981 175.328 -0.222 0.000 1.351 189 H CA -0.850 55.090 56.048 -0.181 0.000 1.137 189 H CB 1.122 30.720 29.762 -0.273 0.000 1.853 189 H HN -0.150 nan 8.280 nan 0.000 0.539 190 N N -1.329 117.270 118.700 -0.169 0.000 1.952 190 N HA 0.137 4.877 4.740 0.000 0.000 0.231 190 N C -1.236 174.110 175.510 -0.273 0.000 1.378 190 N CA 0.198 53.143 53.050 -0.175 0.000 0.828 190 N CB 1.214 39.634 38.487 -0.112 0.000 1.097 190 N HN 0.317 nan 8.380 nan 0.000 0.476 191 S N 0.242 115.677 115.700 -0.441 0.000 2.519 191 S HA 0.459 4.929 4.470 0.000 0.000 0.309 191 S C -1.753 172.472 174.600 -0.625 0.000 1.100 191 S CA -0.299 57.658 58.200 -0.405 0.000 1.059 191 S CB 0.829 63.883 63.200 -0.243 0.000 1.008 191 S HN 0.209 nan 8.310 nan 0.000 0.478 192 Y N 1.115 121.194 120.300 -0.368 0.000 2.331 192 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 192 Y C 0.478 176.365 175.900 -0.021 0.000 0.960 192 Y CA -0.605 57.419 58.100 -0.127 0.000 1.130 192 Y CB 2.073 40.431 38.460 -0.170 0.000 1.164 192 Y HN 0.418 nan 8.280 nan 0.000 0.458 193 T N 3.008 117.657 114.554 0.160 0.000 2.840 193 T HA 0.238 4.588 4.350 0.000 0.000 0.287 193 T C -1.220 173.374 174.700 -0.176 0.000 0.991 193 T CA -0.488 61.619 62.100 0.012 0.000 0.964 193 T CB 0.721 69.562 68.868 -0.044 0.000 0.954 193 T HN 0.747 nan 8.240 nan 0.000 0.438 194 c N 4.632 123.017 118.600 -0.358 0.000 2.265 194 c HA 0.585 5.155 4.570 0.000 0.000 0.332 194 c C 0.199 174.047 174.090 -0.404 0.000 1.248 194 c CA -0.468 55.412 56.329 -0.749 0.000 1.727 194 c CB -0.944 41.142 42.510 -0.708 0.000 2.348 194 c HN 0.974 nan 8.230 nan 0.000 0.519 195 E N 4.676 124.650 120.200 -0.376 0.000 2.186 195 E HA 0.594 4.944 4.350 0.000 0.000 0.255 195 E C -0.665 175.816 176.600 -0.199 0.000 0.881 195 E CA -0.271 55.997 56.400 -0.221 0.000 0.752 195 E CB 1.395 30.998 29.700 -0.163 0.000 1.176 195 E HN 0.883 nan 8.360 nan 0.000 0.421 196 A N 3.564 126.282 122.820 -0.169 0.000 2.309 196 A HA 0.535 4.855 4.320 0.000 0.000 0.298 196 A C -0.333 177.191 177.584 -0.100 0.000 1.165 196 A CA -0.322 51.621 52.037 -0.156 0.000 0.821 196 A CB 1.312 20.209 19.000 -0.171 0.000 1.102 196 A HN 0.541 nan 8.150 nan 0.000 0.500 197 T N 2.326 116.831 114.554 -0.081 0.000 2.840 197 T HA 0.548 4.898 4.350 0.000 0.000 0.287 197 T C -1.162 173.550 174.700 0.021 0.000 0.991 197 T CA -0.055 62.027 62.100 -0.029 0.000 0.964 197 T CB 0.544 69.396 68.868 -0.028 0.000 0.954 197 T HN 0.771 nan 8.240 nan 0.000 0.438 198 H N 1.803 120.817 119.070 -0.093 0.000 2.894 198 H HA 0.400 4.956 4.556 0.000 0.000 0.367 198 H C 0.744 176.048 175.328 -0.040 0.000 1.144 198 H CA -1.120 54.871 56.048 -0.096 0.000 1.180 198 H CB 1.657 31.327 29.762 -0.153 0.000 1.758 198 H HN 0.328 nan 8.280 nan 0.000 0.541 199 K N 1.841 122.060 120.400 -0.302 0.000 2.444 199 K HA -0.114 4.206 4.320 0.000 0.000 0.200 199 K C 0.503 176.926 176.600 -0.294 0.000 1.045 199 K CA 1.750 57.871 56.287 -0.277 0.000 0.934 199 K CB -0.360 32.007 32.500 -0.221 0.000 0.756 199 K HN 0.757 nan 8.250 nan 0.000 0.477 200 T N -2.517 111.802 114.554 -0.392 0.000 3.219 200 T HA 0.150 4.500 4.350 0.000 0.000 0.249 200 T C 0.414 175.078 174.700 -0.060 0.000 1.099 200 T CA -0.380 61.628 62.100 -0.152 0.000 0.988 200 T CB 0.119 68.950 68.868 -0.062 0.000 0.999 200 T HN 0.002 nan 8.240 nan 0.000 0.550 201 S N -0.050 115.617 115.700 -0.056 0.000 2.556 201 S HA 0.439 4.910 4.470 0.000 0.000 0.280 201 S C 0.782 175.369 174.600 -0.022 0.000 1.141 201 S CA -0.164 58.023 58.200 -0.022 0.000 0.883 201 S CB 1.494 64.692 63.200 -0.003 0.000 1.103 201 S HN 0.412 nan 8.310 nan 0.000 0.453 202 T N -0.195 114.349 114.554 -0.017 0.000 3.051 202 T HA 0.191 4.541 4.350 0.000 0.000 0.255 202 T C 0.764 175.456 174.700 -0.014 0.000 1.085 202 T CA 0.480 62.571 62.100 -0.015 0.000 1.109 202 T CB -0.326 68.535 68.868 -0.013 0.000 0.921 202 T HN 0.632 nan 8.240 nan 0.000 0.488 203 S N 3.748 119.441 115.700 -0.013 0.000 2.545 203 S HA 0.513 4.983 4.470 0.000 0.000 0.275 203 S C -2.571 172.019 174.600 -0.017 0.000 1.299 203 S CA -1.451 56.741 58.200 -0.014 0.000 1.048 203 S CB 0.748 63.942 63.200 -0.010 0.000 0.938 203 S HN 0.302 nan 8.310 nan 0.000 0.496 204 P HA 0.324 nan 4.420 nan 0.000 0.278 204 P C -0.722 176.556 177.300 -0.036 0.000 1.238 204 P CA -0.646 62.433 63.100 -0.035 0.000 0.794 204 P CB 0.523 32.196 31.700 -0.045 0.000 0.955 205 I N 2.709 123.252 120.570 -0.045 0.000 2.352 205 I HA 0.207 4.377 4.170 0.000 0.000 0.290 205 I C 0.401 176.478 176.117 -0.067 0.000 1.036 205 I CA -0.601 60.672 61.300 -0.044 0.000 1.336 205 I CB 0.544 38.517 38.000 -0.045 0.000 1.407 205 I HN 0.068 nan 8.210 nan 0.000 0.497 206 V N 7.530 127.411 119.914 -0.057 0.000 2.483 206 V HA 0.403 4.524 4.120 0.000 0.000 0.297 206 V C 0.066 176.129 176.094 -0.052 0.000 1.027 206 V CA -0.733 61.526 62.300 -0.068 0.000 0.855 206 V CB 2.179 33.969 31.823 -0.054 0.000 0.995 206 V HN 0.578 nan 8.190 nan 0.000 0.424 207 K N 2.585 122.946 120.400 -0.065 0.000 2.292 207 K HA 0.806 5.126 4.320 0.000 0.000 0.257 207 K C -0.700 175.908 176.600 0.014 0.000 0.940 207 K CA -0.214 56.054 56.287 -0.032 0.000 0.811 207 K CB 2.068 34.537 32.500 -0.052 0.000 1.120 207 K HN 0.687 nan 8.250 nan 0.000 0.428 208 S N 2.069 117.815 115.700 0.075 0.000 2.625 208 S HA 0.801 5.271 4.470 0.000 0.000 0.271 208 S C -1.808 172.957 174.600 0.274 0.000 1.161 208 S CA -0.701 57.591 58.200 0.154 0.000 0.820 208 S CB 0.670 63.898 63.200 0.046 0.000 1.137 208 S HN 0.411 nan 8.310 nan 0.000 0.470 209 F N 0.852 120.851 119.950 0.082 0.000 2.662 209 F HA 0.738 5.265 4.527 0.000 0.000 0.312 209 F C -0.990 174.880 175.800 0.117 0.000 1.113 209 F CA -1.127 56.923 58.000 0.084 0.000 0.951 209 F CB 1.001 40.056 39.000 0.092 0.000 1.344 209 F HN 0.594 nan 8.300 nan 0.000 0.462 210 N N 0.555 119.313 118.700 0.097 0.000 2.342 210 N HA 0.340 5.080 4.740 0.000 0.000 0.293 210 N C 0.457 176.019 175.510 0.087 0.000 1.026 210 N CA -0.765 52.275 53.050 -0.017 0.000 0.857 210 N CB 1.644 40.140 38.487 0.014 0.000 1.256 210 N HN 0.677 nan 8.380 nan 0.000 0.484 211 R N 1.420 121.929 120.500 0.016 0.000 2.417 211 R HA -0.077 4.263 4.340 0.000 0.000 0.220 211 R C -0.588 175.782 176.300 0.118 0.000 1.128 211 R CA 0.840 56.992 56.100 0.086 0.000 1.048 211 R CB -0.850 29.429 30.300 -0.034 0.000 0.835 211 R HN 0.652 nan 8.270 nan 0.000 0.483 212 N N 0.055 118.818 118.700 0.105 0.000 2.461 212 N HA 0.027 4.767 4.740 0.000 0.000 0.284 212 N C -1.168 174.397 175.510 0.092 0.000 1.049 212 N CA -0.584 52.519 53.050 0.089 0.000 0.889 212 N CB 1.777 40.292 38.487 0.047 0.000 1.365 212 N HN -0.141 nan 8.380 nan 0.000 0.499 213 E N 1.848 122.107 120.200 0.098 0.000 2.265 213 E HA 0.354 4.704 4.350 0.000 0.000 0.272 213 E C -1.017 175.616 176.600 0.056 0.000 1.067 213 E CA -0.101 56.346 56.400 0.079 0.000 0.900 213 E CB 0.181 29.927 29.700 0.076 0.000 1.017 213 E HN 0.636 nan 8.360 nan 0.000 0.431 214 C N 0.000 119.329 119.300 0.048 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.039 59.018 0.036 0.000 1.963 214 C CB 0.000 27.759 27.740 0.032 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568