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 2nvq_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.001 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 3 Q N -0.243 119.557 119.800 0.001 0.000 0.529 3 Q HA -0.139 4.201 4.340 0.000 0.000 0.176 3 Q C -0.409 175.594 176.000 0.005 0.000 1.110 3 Q CA 0.822 56.626 55.803 0.002 0.000 0.204 3 Q CB -0.990 27.749 28.738 0.001 0.000 5.600 3 Q HN 0.346 nan 8.270 nan 0.000 0.288 4 E N 0.973 121.176 120.200 0.006 0.000 2.208 4 E HA -0.129 4.221 4.350 0.000 0.000 0.193 4 E C 1.412 178.019 176.600 0.011 0.000 0.988 4 E CA 1.329 57.734 56.400 0.008 0.000 0.828 4 E CB -0.210 29.495 29.700 0.007 0.000 0.763 4 E HN 0.522 nan 8.360 nan 0.000 0.478 5 N N 1.958 120.663 118.700 0.009 0.000 2.094 5 N HA -0.255 4.485 4.740 0.000 0.000 0.191 5 N C 1.777 177.298 175.510 0.018 0.000 1.023 5 N CA 1.902 54.959 53.050 0.012 0.000 0.857 5 N CB -0.089 38.403 38.487 0.007 0.000 1.013 5 N HN 0.005 nan 8.380 nan 0.000 0.426 6 E N 0.490 120.699 120.200 0.014 0.000 2.085 6 E HA -0.141 4.209 4.350 0.000 0.000 0.194 6 E C 2.029 178.647 176.600 0.029 0.000 0.994 6 E CA 1.366 57.777 56.400 0.017 0.000 0.801 6 E CB -0.182 29.522 29.700 0.007 0.000 0.743 6 E HN 0.354 nan 8.360 nan 0.000 0.453 7 R N 0.175 120.691 120.500 0.027 0.000 2.061 7 R HA -0.088 4.252 4.340 0.000 0.000 0.230 7 R C 2.424 178.747 176.300 0.039 0.000 1.140 7 R CA 1.246 57.366 56.100 0.034 0.000 0.940 7 R CB -0.832 29.483 30.300 0.026 0.000 0.839 7 R HN 0.406 nan 8.270 nan 0.000 0.429 8 N N 1.090 119.808 118.700 0.030 0.000 2.144 8 N HA -0.243 4.497 4.740 0.000 0.000 0.195 8 N C 1.728 177.266 175.510 0.045 0.000 1.006 8 N CA 1.584 54.652 53.050 0.030 0.000 0.880 8 N CB -0.085 38.416 38.487 0.023 0.000 1.018 8 N HN 0.243 nan 8.380 nan 0.000 0.443 9 I N -0.142 120.464 120.570 0.061 0.000 2.235 9 I HA -0.175 3.995 4.170 0.000 0.000 0.241 9 I C 2.587 178.780 176.117 0.128 0.000 1.085 9 I CA 0.711 62.073 61.300 0.105 0.000 1.378 9 I CB -0.386 37.677 38.000 0.104 0.000 1.076 9 I HN 0.153 nan 8.210 nan 0.000 0.415 10 S N 0.826 116.591 115.700 0.109 0.000 2.419 10 S HA -0.169 4.301 4.470 0.000 0.000 0.235 10 S C 2.083 176.777 174.600 0.157 0.000 1.019 10 S CA 1.347 59.642 58.200 0.158 0.000 0.982 10 S CB -0.212 63.062 63.200 0.124 0.000 0.789 10 S HN 0.325 nan 8.310 nan 0.000 0.490 11 R N -0.241 120.305 120.500 0.078 0.000 2.153 11 R HA 0.144 4.484 4.340 0.000 0.000 0.218 11 R C 2.096 178.398 176.300 0.002 0.000 1.072 11 R CA 0.792 56.909 56.100 0.029 0.000 0.990 11 R CB -0.324 29.986 30.300 0.016 0.000 0.889 11 R HN 0.328 nan 8.270 nan 0.000 0.452 12 L N -0.077 121.158 121.223 0.020 0.000 2.109 12 L HA -0.090 4.250 4.340 0.000 0.000 0.207 12 L C 1.852 178.641 176.870 -0.136 0.000 1.086 12 L CA 1.458 56.288 54.840 -0.015 0.000 0.760 12 L CB -0.586 41.486 42.059 0.021 0.000 0.910 12 L HN 0.227 nan 8.230 nan 0.000 0.437 13 W N 0.775 121.794 121.300 -0.469 0.000 2.342 13 W HA -0.194 4.466 4.660 0.000 0.000 0.297 13 W C 2.469 178.756 176.519 -0.388 0.000 1.213 13 W CA 1.830 58.636 57.345 -0.898 0.000 1.251 13 W CB -0.124 28.832 29.460 -0.840 0.000 1.136 13 W HN 0.043 nan 8.180 nan 0.000 0.526 14 R N -0.235 120.045 120.500 -0.367 0.000 2.093 14 R HA 0.018 4.358 4.340 0.000 0.000 0.224 14 R C 2.439 178.579 176.300 -0.266 0.000 1.101 14 R CA 1.187 57.020 56.100 -0.446 0.000 0.979 14 R CB -1.063 29.078 30.300 -0.264 0.000 0.877 14 R HN 0.212 nan 8.270 nan 0.000 0.441 15 A N 1.437 124.183 122.820 -0.123 0.000 1.892 15 A HA -0.230 4.090 4.320 0.000 0.000 0.218 15 A C 1.909 179.532 177.584 0.066 0.000 1.188 15 A CA 1.300 53.331 52.037 -0.010 0.000 0.631 15 A CB -0.693 18.364 19.000 0.096 0.000 0.822 15 A HN 0.244 nan 8.150 nan 0.000 0.447 16 F N 0.409 120.270 119.950 -0.147 0.000 2.011 16 F HA -0.235 4.292 4.527 0.000 0.000 0.296 16 F C 2.415 178.138 175.800 -0.129 0.000 1.144 16 F CA 2.176 60.113 58.000 -0.105 0.000 1.185 16 F CB -0.785 38.075 39.000 -0.234 0.000 0.961 16 F HN 0.295 nan 8.300 nan 0.000 0.485 17 R N -0.474 119.892 120.500 -0.224 0.000 2.159 17 R HA -0.241 4.099 4.340 0.000 0.000 0.249 17 R C 2.071 178.221 176.300 -0.249 0.000 1.136 17 R CA 2.691 58.605 56.100 -0.310 0.000 0.951 17 R CB -1.019 29.010 30.300 -0.451 0.000 0.876 17 R HN 0.337 nan 8.270 nan 0.000 0.440 18 T N -0.027 114.393 114.554 -0.223 0.000 2.833 18 T HA -0.069 4.281 4.350 0.000 0.000 0.269 18 T C 1.739 176.348 174.700 -0.153 0.000 1.054 18 T CA 1.344 63.336 62.100 -0.181 0.000 1.135 18 T CB -0.045 68.718 68.868 -0.174 0.000 0.869 18 T HN 0.102 nan 8.240 nan 0.000 0.466 19 V N 1.518 121.327 119.914 -0.176 0.000 2.358 19 V HA -0.129 3.991 4.120 0.000 0.000 0.246 19 V C 2.586 178.573 176.094 -0.179 0.000 1.047 19 V CA 1.262 63.434 62.300 -0.213 0.000 1.035 19 V CB -0.423 31.302 31.823 -0.162 0.000 0.658 19 V HN 0.341 nan 8.190 nan 0.000 0.452 20 K N 0.423 120.691 120.400 -0.220 0.000 2.009 20 K HA -0.231 4.089 4.320 0.000 0.000 0.210 20 K C 2.116 178.634 176.600 -0.138 0.000 1.049 20 K CA 1.814 57.969 56.287 -0.219 0.000 0.929 20 K CB -0.457 31.845 32.500 -0.331 0.000 0.714 20 K HN 0.545 nan 8.250 nan 0.000 0.440 21 E N 0.510 120.643 120.200 -0.112 0.000 2.118 21 E HA -0.166 4.184 4.350 0.000 0.000 0.195 21 E C 1.974 178.575 176.600 0.001 0.000 0.992 21 E CA 1.264 57.648 56.400 -0.027 0.000 0.804 21 E CB -0.071 29.632 29.700 0.005 0.000 0.741 21 E HN 0.253 nan 8.360 nan 0.000 0.458 22 M N -0.027 119.524 119.600 -0.082 0.000 2.156 22 M HA -0.116 4.364 4.480 0.000 0.000 0.264 22 M C 1.905 178.047 176.300 -0.263 0.000 1.067 22 M CA 1.175 56.285 55.300 -0.317 0.000 1.131 22 M CB 0.275 32.568 32.600 -0.512 0.000 1.368 22 M HN -0.009 nan 8.290 nan 0.000 0.416 23 V N 1.887 121.715 119.914 -0.142 0.000 2.453 23 V HA -0.244 3.876 4.120 0.000 0.000 0.247 23 V C 2.358 178.519 176.094 0.111 0.000 1.048 23 V CA 2.125 64.409 62.300 -0.026 0.000 1.049 23 V CB -1.047 30.777 31.823 0.001 0.000 0.672 23 V HN 0.604 nan 8.190 nan 0.000 0.457 24 K N 0.143 120.564 120.400 0.035 0.000 2.148 24 K HA -0.179 4.141 4.320 0.000 0.000 0.204 24 K C 1.429 178.037 176.600 0.013 0.000 1.050 24 K CA 1.874 58.185 56.287 0.040 0.000 0.942 24 K CB -0.408 32.076 32.500 -0.027 0.000 0.724 24 K HN 0.322 nan 8.250 nan 0.000 0.446 25 D N 1.100 121.496 120.400 -0.008 0.000 2.219 25 D HA -0.061 4.579 4.640 0.000 0.000 0.205 25 D C 1.853 178.120 176.300 -0.055 0.000 0.970 25 D CA 0.634 54.632 54.000 -0.003 0.000 0.851 25 D CB -0.015 40.824 40.800 0.065 0.000 0.943 25 D HN 0.219 nan 8.370 nan 0.000 0.488 26 R N -0.305 120.146 120.500 -0.081 0.000 2.189 26 R HA 0.038 4.378 4.340 0.000 0.000 0.223 26 R C 1.292 177.434 176.300 -0.264 0.000 1.092 26 R CA 1.110 57.139 56.100 -0.119 0.000 0.989 26 R CB 0.118 30.439 30.300 0.035 0.000 0.876 26 R HN 0.292 nan 8.270 nan 0.000 0.457 27 G N -1.091 107.578 108.800 -0.219 0.000 2.234 27 G HA2 -0.176 3.784 3.960 0.000 0.000 0.153 27 G HA3 -0.176 3.784 3.960 0.000 0.000 0.153 27 G C -0.290 174.456 174.900 -0.257 0.000 1.013 27 G CA -0.646 44.291 45.100 -0.273 0.000 0.712 27 G HN 0.196 nan 8.290 nan 0.000 0.491 28 Y N -0.722 119.590 120.300 0.020 0.000 2.458 28 Y HA 0.680 5.230 4.550 0.000 0.000 0.322 28 Y C 0.300 176.268 175.900 0.113 0.000 1.259 28 Y CA -1.200 56.949 58.100 0.081 0.000 1.302 28 Y CB 0.839 39.339 38.460 0.067 0.000 1.314 28 Y HN 0.045 nan 8.280 nan 0.000 0.509 29 F N 2.735 122.804 119.950 0.200 0.000 2.368 29 F HA 0.494 5.021 4.527 0.000 0.000 0.362 29 F C -1.238 174.596 175.800 0.056 0.000 1.137 29 F CA -0.507 57.554 58.000 0.102 0.000 1.161 29 F CB -0.379 38.678 39.000 0.095 0.000 1.265 29 F HN 0.186 nan 8.300 nan 0.000 0.530 30 I N 4.050 124.424 120.570 -0.326 0.000 2.569 30 I HA 0.225 4.395 4.170 0.000 0.000 0.290 30 I C -0.124 175.754 176.117 -0.399 0.000 1.088 30 I CA -0.535 60.588 61.300 -0.294 0.000 1.047 30 I CB 2.419 40.306 38.000 -0.187 0.000 1.237 30 I HN 0.509 nan 8.210 nan 0.000 0.421 31 T N 1.702 116.061 114.554 -0.325 0.000 2.913 31 T HA 0.195 4.545 4.350 0.000 0.000 0.297 31 T C 0.739 175.345 174.700 -0.156 0.000 1.029 31 T CA -0.229 61.720 62.100 -0.252 0.000 1.104 31 T CB 1.301 70.082 68.868 -0.144 0.000 0.964 31 T HN 0.648 nan 8.240 nan 0.000 0.532 32 Q N 1.078 120.806 119.800 -0.120 0.000 2.291 32 Q HA -0.056 4.284 4.340 0.000 0.000 0.205 32 Q C 2.049 178.024 176.000 -0.041 0.000 0.970 32 Q CA 1.619 57.377 55.803 -0.074 0.000 0.876 32 Q CB -0.214 28.489 28.738 -0.058 0.000 0.935 32 Q HN 0.894 nan 8.270 nan 0.000 0.455 33 E N 0.112 120.293 120.200 -0.032 0.000 2.051 33 E HA -0.252 4.098 4.350 0.000 0.000 0.192 33 E C 1.742 178.348 176.600 0.010 0.000 0.991 33 E CA 1.297 57.696 56.400 -0.001 0.000 0.799 33 E CB -0.045 29.658 29.700 0.005 0.000 0.748 33 E HN 0.553 nan 8.360 nan 0.000 0.449 34 E N 0.362 120.551 120.200 -0.019 0.000 2.118 34 E HA -0.182 4.168 4.350 0.000 0.000 0.195 34 E C 2.074 178.663 176.600 -0.018 0.000 0.992 34 E CA 1.037 57.427 56.400 -0.017 0.000 0.804 34 E CB 0.182 29.831 29.700 -0.084 0.000 0.741 34 E HN 0.034 nan 8.360 nan 0.000 0.458 35 V N 1.458 121.339 119.914 -0.056 0.000 2.237 35 V HA -0.242 3.878 4.120 0.000 0.000 0.245 35 V C 1.490 177.585 176.094 0.000 0.000 1.046 35 V CA 2.206 64.466 62.300 -0.066 0.000 1.007 35 V CB -0.426 31.353 31.823 -0.073 0.000 0.638 35 V HN 0.296 nan 8.190 nan 0.000 0.445 36 E N 0.692 120.911 120.200 0.032 0.000 2.321 36 E HA 0.093 4.443 4.350 0.000 0.000 0.189 36 E C 0.503 177.208 176.600 0.175 0.000 1.125 36 E CA -0.296 56.154 56.400 0.084 0.000 1.005 36 E CB -0.247 29.489 29.700 0.059 0.000 1.140 36 E HN 0.524 nan 8.360 nan 0.000 0.457 37 L N 1.814 123.171 121.223 0.224 0.000 2.654 37 L HA 0.084 4.424 4.340 0.000 0.000 0.271 37 L C -2.377 174.746 176.870 0.421 0.000 1.169 37 L CA -1.332 53.687 54.840 0.298 0.000 0.947 37 L CB 0.337 42.609 42.059 0.355 0.000 1.232 37 L HN -0.165 nan 8.230 nan 0.000 0.486 38 P HA -0.077 nan 4.420 nan 0.000 0.270 38 P C 0.511 177.756 177.300 -0.093 0.000 1.227 38 P CA -0.371 62.818 63.100 0.149 0.000 0.788 38 P CB 0.614 32.347 31.700 0.055 0.000 0.926 39 L N 1.942 122.846 121.223 -0.532 0.000 2.012 39 L HA -0.213 4.127 4.340 0.000 0.000 0.210 39 L C 1.933 178.573 176.870 -0.384 0.000 1.073 39 L CA 2.017 56.273 54.840 -0.972 0.000 0.748 39 L CB -1.096 40.352 42.059 -1.018 0.000 0.891 39 L HN 0.278 nan 8.230 nan 0.000 0.431 40 E N 0.066 120.128 120.200 -0.229 0.000 2.065 40 E HA -0.265 4.085 4.350 0.000 0.000 0.201 40 E C 1.912 178.457 176.600 -0.092 0.000 1.016 40 E CA 1.835 58.157 56.400 -0.130 0.000 0.818 40 E CB -0.967 28.678 29.700 -0.091 0.000 0.749 40 E HN 0.593 nan 8.360 nan 0.000 0.453 41 D N -0.143 120.226 120.400 -0.052 0.000 2.263 41 D HA -0.118 4.522 4.640 0.000 0.000 0.208 41 D C 1.735 178.038 176.300 0.005 0.000 0.971 41 D CA 0.437 54.426 54.000 -0.018 0.000 0.867 41 D CB -0.359 40.460 40.800 0.033 0.000 0.929 41 D HN 0.141 nan 8.370 nan 0.000 0.492 42 F N 1.731 121.616 119.950 -0.109 0.000 2.187 42 F HA -0.023 4.504 4.527 0.000 0.000 0.295 42 F C 2.032 177.784 175.800 -0.080 0.000 1.091 42 F CA 1.059 59.037 58.000 -0.036 0.000 1.308 42 F CB 0.149 39.119 39.000 -0.050 0.000 1.030 42 F HN -0.253 nan 8.300 nan 0.000 0.487 43 K N 0.117 120.417 120.400 -0.166 0.000 2.148 43 K HA -0.035 4.285 4.320 0.000 0.000 0.204 43 K C 2.221 178.666 176.600 -0.260 0.000 1.050 43 K CA 0.936 57.094 56.287 -0.216 0.000 0.942 43 K CB -0.414 32.023 32.500 -0.105 0.000 0.724 43 K HN 0.309 nan 8.250 nan 0.000 0.446 44 A N 1.685 124.369 122.820 -0.227 0.000 2.019 44 A HA -0.173 4.147 4.320 0.000 0.000 0.219 44 A C 1.725 179.111 177.584 -0.329 0.000 1.164 44 A CA 1.423 53.329 52.037 -0.219 0.000 0.644 44 A CB -0.099 18.808 19.000 -0.156 0.000 0.805 44 A HN 0.092 nan 8.150 nan 0.000 0.449 45 K N -1.431 118.643 120.400 -0.543 0.000 2.078 45 K HA 0.052 4.372 4.320 0.000 0.000 0.203 45 K C 0.498 176.510 176.600 -0.979 0.000 1.043 45 K CA 1.223 56.966 56.287 -0.906 0.000 0.960 45 K CB -0.262 31.381 32.500 -1.429 0.000 0.761 45 K HN 0.670 nan 8.250 nan 0.000 0.448 46 Y N -0.647 119.374 120.300 -0.466 0.000 2.682 46 Y HA 0.274 4.824 4.550 0.000 0.000 0.251 46 Y C 0.118 175.827 175.900 -0.319 0.000 1.172 46 Y CA -0.996 56.866 58.100 -0.397 0.000 1.186 46 Y CB 0.087 38.241 38.460 -0.510 0.000 1.216 46 Y HN -0.168 nan 8.280 nan 0.000 0.540 47 C N 3.369 122.552 119.300 -0.194 0.000 2.273 47 C HA 0.320 4.780 4.460 0.000 0.000 0.328 47 C C 0.527 175.460 174.990 -0.095 0.000 1.275 47 C CA -1.137 57.807 59.018 -0.123 0.000 1.704 47 C CB -0.688 26.979 27.740 -0.122 0.000 2.326 47 C HN 0.545 nan 8.230 nan 0.000 0.517 48 D N 1.749 122.113 120.400 -0.060 0.000 2.380 48 D HA 0.012 4.652 4.640 0.000 0.000 0.254 48 D C 1.363 177.638 176.300 -0.041 0.000 1.288 48 D CA -0.098 53.875 54.000 -0.044 0.000 1.008 48 D CB 0.066 40.852 40.800 -0.024 0.000 1.099 48 D HN 0.371 nan 8.370 nan 0.000 0.537 49 S N -0.847 114.835 115.700 -0.031 0.000 2.393 49 S HA -0.340 4.130 4.470 0.000 0.000 0.235 49 S C 1.715 176.300 174.600 -0.024 0.000 1.061 49 S CA 2.302 60.487 58.200 -0.026 0.000 1.129 49 S CB -0.450 62.740 63.200 -0.017 0.000 1.011 49 S HN 0.537 nan 8.310 nan 0.000 0.436 50 M N -0.111 119.478 119.600 -0.020 0.000 2.938 50 M HA 0.158 4.638 4.480 0.000 0.000 0.282 50 M C 1.683 177.970 176.300 -0.022 0.000 1.122 50 M CA 2.403 57.693 55.300 -0.017 0.000 1.069 50 M CB -0.586 32.007 32.600 -0.012 0.000 1.140 50 M HN 0.388 nan 8.290 nan 0.000 0.549 51 G N -2.196 106.591 108.800 -0.022 0.000 3.858 51 G HA2 0.163 4.123 3.960 0.000 0.000 0.164 51 G HA3 0.163 4.123 3.960 0.000 0.000 0.164 51 G C -0.229 174.658 174.900 -0.021 0.000 1.116 51 G CA -0.535 44.550 45.100 -0.025 0.000 0.830 51 G HN 0.296 nan 8.290 nan 0.000 0.666 52 R N 1.427 121.918 120.500 -0.016 0.000 2.817 52 R HA 0.329 4.669 4.340 0.000 0.000 0.264 52 R C -2.418 173.871 176.300 -0.018 0.000 1.009 52 R CA -0.973 55.120 56.100 -0.011 0.000 1.133 52 R CB 0.048 30.344 30.300 -0.006 0.000 1.013 52 R HN 0.103 nan 8.270 nan 0.000 0.453 53 P HA 0.138 nan 4.420 nan 0.000 0.284 53 P C -1.327 175.952 177.300 -0.035 0.000 1.432 53 P CA -0.695 62.390 63.100 -0.025 0.000 0.929 53 P CB 1.287 32.988 31.700 0.001 0.000 1.158 54 Q N 2.793 122.572 119.800 -0.035 0.000 2.325 54 Q HA 0.119 4.459 4.340 0.000 0.000 0.256 54 Q C 1.283 177.252 176.000 -0.052 0.000 1.142 54 Q CA 0.359 56.152 55.803 -0.018 0.000 0.902 54 Q CB 0.144 28.885 28.738 0.006 0.000 1.350 54 Q HN 0.257 nan 8.270 nan 0.000 0.449 55 R N 2.418 122.889 120.500 -0.049 0.000 2.075 55 R HA -0.054 4.286 4.340 0.000 0.000 0.226 55 R C 1.309 177.586 176.300 -0.038 0.000 1.114 55 R CA 0.975 57.020 56.100 -0.092 0.000 0.972 55 R CB 0.174 30.465 30.300 -0.016 0.000 0.869 55 R HN 0.417 nan 8.270 nan 0.000 0.437 56 K N 0.439 120.863 120.400 0.040 0.000 2.442 56 K HA -0.047 4.273 4.320 0.000 0.000 0.198 56 K C 1.795 178.465 176.600 0.115 0.000 1.042 56 K CA 0.729 57.077 56.287 0.101 0.000 0.958 56 K CB 0.126 32.701 32.500 0.125 0.000 0.766 56 K HN 0.083 nan 8.250 nan 0.000 0.474 57 M N -0.131 119.514 119.600 0.076 0.000 2.541 57 M HA 0.011 4.491 4.480 0.000 0.000 0.252 57 M C 1.429 177.813 176.300 0.139 0.000 1.125 57 M CA 0.672 56.057 55.300 0.143 0.000 1.091 57 M CB 0.284 32.980 32.600 0.160 0.000 1.420 57 M HN 0.165 nan 8.290 nan 0.000 0.486 58 M N -0.542 118.962 119.600 -0.159 0.000 2.156 58 M HA -0.019 4.461 4.480 0.000 0.000 0.264 58 M C 0.617 176.950 176.300 0.055 0.000 1.067 58 M CA 0.417 55.446 55.300 -0.453 0.000 1.131 58 M CB -0.307 31.696 32.600 -0.995 0.000 1.368 58 M HN 0.020 nan 8.290 nan 0.000 0.416 59 S N 2.663 118.386 115.700 0.037 0.000 3.225 59 S HA -0.028 4.442 4.470 0.000 0.000 0.378 59 S C -0.326 174.098 174.600 -0.293 0.000 1.190 59 S CA 0.234 58.293 58.200 -0.235 0.000 1.104 59 S CB -1.082 61.961 63.200 -0.261 0.000 0.795 59 S HN 0.285 nan 8.310 nan 0.000 0.517 60 F N 0.703 120.410 119.950 -0.405 0.000 2.556 60 F HA 0.685 5.212 4.527 0.000 0.000 0.327 60 F C -0.317 175.403 175.800 -0.133 0.000 1.059 60 F CA -1.440 56.496 58.000 -0.106 0.000 0.953 60 F CB 1.190 40.230 39.000 0.066 0.000 1.227 60 F HN 0.394 nan 8.300 nan 0.000 0.478 61 Q N 2.014 122.162 119.800 0.581 0.000 2.282 61 Q HA 0.740 5.080 4.340 0.000 0.000 0.260 61 Q C -1.637 174.595 176.000 0.387 0.000 0.964 61 Q CA -0.973 55.122 55.803 0.486 0.000 0.880 61 Q CB 1.933 31.037 28.738 0.610 0.000 1.286 61 Q HN 1.113 nan 8.270 nan 0.000 0.445 62 A N 3.984 126.880 122.820 0.126 0.000 2.380 62 A HA 0.739 5.059 4.320 0.000 0.000 0.315 62 A C -1.107 176.511 177.584 0.057 0.000 1.101 62 A CA -0.758 51.341 52.037 0.102 0.000 0.771 62 A CB 1.386 20.370 19.000 -0.026 0.000 1.287 62 A HN 0.855 nan 8.150 nan 0.000 0.436 63 N N 0.995 119.842 118.700 0.245 0.000 2.262 63 N HA 0.631 5.371 4.740 0.000 0.000 0.295 63 N C -3.070 172.728 175.510 0.480 0.000 1.161 63 N CA -1.160 52.097 53.050 0.344 0.000 0.767 63 N CB 2.640 41.260 38.487 0.221 0.000 1.499 63 N HN 0.425 nan 8.380 nan 0.000 0.476 64 P HA 0.239 nan 4.420 nan 0.000 0.279 64 P C -0.318 177.092 177.300 0.183 0.000 1.276 64 P CA -0.103 63.123 63.100 0.210 0.000 0.801 64 P CB 0.480 32.196 31.700 0.027 0.000 1.127 65 T N -0.123 114.535 114.554 0.173 0.000 2.816 65 T HA 0.100 4.450 4.350 0.000 0.000 0.282 65 T C 1.293 176.046 174.700 0.089 0.000 0.993 65 T CA -0.219 61.979 62.100 0.165 0.000 0.994 65 T CB 0.250 69.243 68.868 0.209 0.000 1.025 65 T HN 0.318 nan 8.240 nan 0.000 0.529 66 E N 0.198 120.436 120.200 0.064 0.000 2.209 66 E HA -0.123 4.227 4.350 0.000 0.000 0.196 66 E C 1.954 178.591 176.600 0.061 0.000 0.993 66 E CA 0.833 57.263 56.400 0.050 0.000 0.819 66 E CB -0.227 29.493 29.700 0.034 0.000 0.745 66 E HN 0.653 nan 8.360 nan 0.000 0.477 67 E N -0.326 119.920 120.200 0.077 0.000 2.095 67 E HA -0.240 4.110 4.350 0.000 0.000 0.212 67 E C 1.932 178.596 176.600 0.105 0.000 1.044 67 E CA 2.156 58.605 56.400 0.083 0.000 0.857 67 E CB -0.278 29.479 29.700 0.094 0.000 0.764 67 E HN 0.176 nan 8.360 nan 0.000 0.462 68 S N -0.426 115.345 115.700 0.119 0.000 2.377 68 S HA -0.027 4.443 4.470 0.000 0.000 0.223 68 S C 1.877 176.586 174.600 0.183 0.000 1.030 68 S CA 0.619 58.938 58.200 0.199 0.000 0.970 68 S CB -0.078 63.147 63.200 0.042 0.000 0.830 68 S HN 0.174 nan 8.310 nan 0.000 0.473 69 I N 2.304 122.935 120.570 0.102 0.000 2.248 69 I HA -0.166 4.004 4.170 0.000 0.000 0.248 69 I C 2.639 178.790 176.117 0.057 0.000 1.107 69 I CA 1.227 62.575 61.300 0.080 0.000 1.373 69 I CB -1.660 36.375 38.000 0.058 0.000 1.055 69 I HN 0.341 nan 8.210 nan 0.000 0.418 70 S N 0.827 116.552 115.700 0.041 0.000 2.349 70 S HA -0.184 4.286 4.470 0.000 0.000 0.216 70 S C 2.067 176.631 174.600 -0.060 0.000 1.033 70 S CA 1.334 59.534 58.200 -0.001 0.000 1.021 70 S CB -0.016 63.184 63.200 0.001 0.000 0.968 70 S HN 0.383 nan 8.310 nan 0.000 0.426 71 K N -0.423 119.904 120.400 -0.121 0.000 2.062 71 K HA 0.031 4.351 4.320 0.000 0.000 0.205 71 K C -0.262 175.996 176.600 -0.570 0.000 1.051 71 K CA 0.838 56.871 56.287 -0.424 0.000 0.941 71 K CB -0.092 31.995 32.500 -0.689 0.000 0.719 71 K HN 0.433 nan 8.250 nan 0.000 0.440 72 F N 0.384 120.331 119.950 -0.006 0.000 2.453 72 F HA 0.290 4.817 4.527 -0.000 0.000 0.358 72 F C -2.111 173.688 175.800 -0.001 0.000 1.129 72 F CA -2.538 55.459 58.000 -0.005 0.000 1.200 72 F CB 1.303 40.292 39.000 -0.017 0.000 1.431 72 F HN -0.152 nan 8.300 nan 0.000 0.503 73 P HA -0.174 nan 4.420 nan 0.000 0.218 73 P C 0.363 177.722 177.300 0.099 0.000 1.146 73 P CA 1.498 64.650 63.100 0.086 0.000 0.820 73 P CB 0.228 31.958 31.700 0.051 0.000 0.778 74 D N -1.294 119.176 120.400 0.116 0.000 2.561 74 D HA 0.117 4.757 4.640 0.000 0.000 0.232 74 D C 0.442 176.805 176.300 0.105 0.000 1.198 74 D CA 0.182 54.242 54.000 0.100 0.000 0.826 74 D CB -0.098 40.755 40.800 0.089 0.000 0.992 74 D HN 0.270 nan 8.370 nan 0.000 0.490 75 M N -0.320 119.341 119.600 0.103 0.000 2.436 75 M HA 0.480 4.960 4.480 0.000 0.000 0.331 75 M C 0.400 176.790 176.300 0.151 0.000 1.135 75 M CA -0.095 55.259 55.300 0.090 0.000 0.987 75 M CB 1.918 34.494 32.600 -0.040 0.000 1.687 75 M HN 0.156 nan 8.290 nan 0.000 0.445 76 G N 1.128 110.094 108.800 0.276 0.000 3.743 76 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 76 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 76 G C -0.398 174.691 174.900 0.315 0.000 0.914 76 G CA -0.417 44.882 45.100 0.332 0.000 0.851 76 G HN 0.584 nan 8.290 nan 0.000 0.573 77 S N 1.075 116.942 115.700 0.279 0.000 2.921 77 S HA 0.628 5.098 4.470 0.000 0.000 0.244 77 S C -0.454 174.142 174.600 -0.006 0.000 1.291 77 S CA -0.210 58.169 58.200 0.297 0.000 1.010 77 S CB 0.634 64.075 63.200 0.403 0.000 1.255 77 S HN 0.477 nan 8.310 nan 0.000 0.492 78 L N 3.319 124.367 121.223 -0.292 0.000 2.362 78 L HA 0.690 5.030 4.340 0.000 0.000 0.275 78 L C -1.407 175.105 176.870 -0.597 0.000 0.998 78 L CA -0.461 54.087 54.840 -0.486 0.000 0.820 78 L CB 1.252 42.863 42.059 -0.747 0.000 1.270 78 L HN 0.680 nan 8.230 nan 0.000 0.415 79 W N 7.081 127.925 121.300 -0.760 0.000 2.830 79 W HA 0.579 5.239 4.660 0.000 0.000 0.335 79 W C -2.029 174.281 176.519 -0.348 0.000 1.043 79 W CA -0.691 56.290 57.345 -0.607 0.000 1.239 79 W CB 1.807 30.866 29.460 -0.668 0.000 1.378 79 W HN 0.237 nan 8.180 nan 0.000 0.456 80 V N 4.651 123.934 119.914 -1.052 0.000 2.539 80 V HA 0.431 4.551 4.120 0.000 0.000 0.292 80 V C -0.454 174.961 176.094 -1.132 0.000 1.045 80 V CA -0.413 61.287 62.300 -1.001 0.000 0.945 80 V CB 1.556 32.657 31.823 -1.204 0.000 0.993 80 V HN 0.584 nan 8.190 nan 0.000 0.464 81 E N 2.323 122.137 120.200 -0.643 0.000 2.304 81 E HA 0.582 4.932 4.350 0.000 0.000 0.277 81 E C -1.855 174.521 176.600 -0.374 0.000 0.898 81 E CA -0.568 55.608 56.400 -0.372 0.000 0.764 81 E CB 1.579 31.265 29.700 -0.024 0.000 1.216 81 E HN 0.435 nan 8.360 nan 0.000 0.419 82 F N 1.718 121.530 119.950 -0.230 0.000 2.399 82 F HA 0.477 5.004 4.527 0.000 0.000 0.328 82 F C -0.024 175.684 175.800 -0.153 0.000 1.084 82 F CA -0.764 57.109 58.000 -0.211 0.000 1.053 82 F CB 1.269 40.169 39.000 -0.167 0.000 1.209 82 F HN 0.383 nan 8.300 nan 0.000 0.502 83 C N 2.217 121.513 119.300 -0.007 0.000 2.303 83 C HA 0.243 4.703 4.460 0.000 0.000 0.326 83 C C 1.157 176.163 174.990 0.025 0.000 1.285 83 C CA -0.886 58.129 59.018 -0.006 0.000 1.675 83 C CB 0.501 28.187 27.740 -0.089 0.000 2.289 83 C HN 0.858 nan 8.230 nan 0.000 0.512 84 D N 0.934 121.359 120.400 0.042 0.000 2.104 84 D HA -0.125 4.515 4.640 0.000 0.000 0.194 84 D C 0.847 177.163 176.300 0.025 0.000 0.994 84 D CA 1.244 55.264 54.000 0.032 0.000 0.830 84 D CB -0.096 40.727 40.800 0.039 0.000 0.959 84 D HN 0.831 nan 8.370 nan 0.000 0.452 85 E N 0.946 121.164 120.200 0.030 0.000 2.442 85 E HA -0.002 4.348 4.350 0.000 0.000 0.262 85 E C -1.938 174.670 176.600 0.013 0.000 1.004 85 E CA -0.987 55.428 56.400 0.025 0.000 0.928 85 E CB 0.567 30.289 29.700 0.037 0.000 0.937 85 E HN 0.089 nan 8.360 nan 0.000 0.446 86 P HA -0.049 nan 4.420 nan 0.000 0.215 86 P C 0.304 177.613 177.300 0.016 0.000 1.160 86 P CA 0.443 63.552 63.100 0.014 0.000 0.869 86 P CB 0.286 31.995 31.700 0.015 0.000 0.782 87 S N -0.773 114.935 115.700 0.014 0.000 2.616 87 S HA 0.451 4.921 4.470 0.000 0.000 0.277 87 S C -0.624 173.979 174.600 0.005 0.000 1.234 87 S CA -0.575 57.630 58.200 0.008 0.000 1.028 87 S CB 0.398 63.602 63.200 0.007 0.000 0.988 87 S HN -0.251 nan 8.310 nan 0.000 0.522 88 V N 3.507 123.412 119.914 -0.016 0.000 2.409 88 V HA 0.609 4.729 4.120 0.000 0.000 0.290 88 V C 0.805 176.896 176.094 -0.005 0.000 1.017 88 V CA -0.423 61.877 62.300 0.001 0.000 0.841 88 V CB 0.986 32.791 31.823 -0.029 0.000 1.003 88 V HN 0.971 nan 8.190 nan 0.000 0.426 89 G N 2.265 111.081 108.800 0.026 0.000 2.940 89 G HA2 0.416 4.376 3.960 0.000 0.000 0.164 89 G HA3 0.416 4.376 3.960 0.000 0.000 0.164 89 G C 0.581 175.501 174.900 0.033 0.000 1.326 89 G CA 0.104 45.214 45.100 0.017 0.000 1.020 89 G HN 0.393 nan 8.290 nan 0.000 0.586 90 V N -0.186 119.743 119.914 0.024 0.000 3.354 90 V HA 0.160 4.280 4.120 0.000 0.000 0.258 90 V C 2.485 178.600 176.094 0.034 0.000 1.159 90 V CA 1.621 63.936 62.300 0.024 0.000 1.125 90 V CB -0.114 31.716 31.823 0.012 0.000 0.774 90 V HN 0.675 nan 8.190 nan 0.000 0.464 91 K N -0.361 120.063 120.400 0.041 0.000 2.167 91 K HA -0.088 4.232 4.320 0.000 0.000 0.203 91 K C 1.795 178.436 176.600 0.068 0.000 1.052 91 K CA 1.762 58.078 56.287 0.047 0.000 0.956 91 K CB -0.015 32.510 32.500 0.042 0.000 0.735 91 K HN 0.553 nan 8.250 nan 0.000 0.451 92 T N 0.482 115.091 114.554 0.091 0.000 3.014 92 T HA -0.055 4.295 4.350 0.000 0.000 0.263 92 T C 1.460 176.239 174.700 0.131 0.000 1.078 92 T CA 0.585 62.766 62.100 0.135 0.000 1.135 92 T CB -0.048 68.932 68.868 0.187 0.000 0.895 92 T HN 0.118 nan 8.240 nan 0.000 0.480 93 M N 0.958 120.608 119.600 0.083 0.000 2.460 93 M HA 0.091 4.571 4.480 0.000 0.000 0.263 93 M C 1.667 177.985 176.300 0.029 0.000 1.071 93 M CA 1.054 56.363 55.300 0.016 0.000 1.096 93 M CB -0.241 32.361 32.600 0.004 0.000 1.408 93 M HN -0.158 nan 8.290 nan 0.000 0.463 94 K N -0.925 119.503 120.400 0.047 0.000 2.076 94 K HA 0.063 4.383 4.320 0.000 0.000 0.204 94 K C 1.845 178.483 176.600 0.065 0.000 1.051 94 K CA 1.776 58.087 56.287 0.041 0.000 0.949 94 K CB -0.979 31.543 32.500 0.036 0.000 0.726 94 K HN 0.369 nan 8.250 nan 0.000 0.443 95 T N 1.164 115.780 114.554 0.104 0.000 2.746 95 T HA -0.129 4.221 4.350 0.000 0.000 0.267 95 T C 1.707 176.529 174.700 0.203 0.000 1.039 95 T CA 1.096 63.283 62.100 0.145 0.000 1.142 95 T CB -0.314 68.656 68.868 0.171 0.000 0.866 95 T HN 0.072 nan 8.240 nan 0.000 0.444 96 F N 1.814 121.765 119.950 0.001 0.000 2.118 96 F HA 0.064 4.591 4.527 0.000 0.000 0.293 96 F C 2.354 178.148 175.800 -0.010 0.000 1.102 96 F CA 0.132 58.112 58.000 -0.034 0.000 1.247 96 F CB -0.783 38.034 39.000 -0.306 0.000 1.017 96 F HN -0.125 nan 8.300 nan 0.000 0.475 97 V N 1.166 121.026 119.914 -0.090 0.000 2.278 97 V HA -0.373 3.747 4.120 0.000 0.000 0.251 97 V C 2.571 178.596 176.094 -0.116 0.000 1.062 97 V CA 1.879 64.096 62.300 -0.139 0.000 1.038 97 V CB -0.756 31.034 31.823 -0.056 0.000 0.646 97 V HN 0.338 nan 8.190 nan 0.000 0.447 98 I N -0.409 120.129 120.570 -0.053 0.000 2.163 98 I HA -0.294 3.876 4.170 0.000 0.000 0.243 98 I C 2.388 178.464 176.117 -0.068 0.000 1.085 98 I CA 2.464 63.736 61.300 -0.047 0.000 1.347 98 I CB -1.165 36.827 38.000 -0.014 0.000 1.044 98 I HN 0.506 nan 8.210 nan 0.000 0.408 99 H N 0.969 119.951 119.070 -0.148 0.000 2.289 99 H HA -0.195 4.361 4.556 0.000 0.000 0.296 99 H C 2.287 177.471 175.328 -0.241 0.000 1.091 99 H CA 2.367 58.304 56.048 -0.186 0.000 1.274 99 H CB -0.024 29.645 29.762 -0.154 0.000 1.364 99 H HN 0.194 nan 8.280 nan 0.000 0.490 100 I N -0.002 120.531 120.570 -0.062 0.000 2.090 100 I HA -0.305 3.865 4.170 0.000 0.000 0.236 100 I C 2.675 178.730 176.117 -0.103 0.000 1.064 100 I CA 1.585 62.870 61.300 -0.025 0.000 1.324 100 I CB -0.511 37.436 38.000 -0.087 0.000 1.044 100 I HN 0.363 nan 8.210 nan 0.000 0.399 101 Q N 0.908 120.645 119.800 -0.106 0.000 2.146 101 Q HA -0.333 4.007 4.340 0.000 0.000 0.217 101 Q C 1.974 177.893 176.000 -0.135 0.000 1.023 101 Q CA 2.535 58.279 55.803 -0.098 0.000 0.903 101 Q CB -0.163 28.524 28.738 -0.085 0.000 0.990 101 Q HN 0.507 nan 8.270 nan 0.000 0.413 102 E N -0.496 119.593 120.200 -0.186 0.000 2.016 102 E HA -0.113 4.237 4.350 0.000 0.000 0.190 102 E C 1.714 178.137 176.600 -0.297 0.000 0.985 102 E CA 0.972 57.239 56.400 -0.222 0.000 0.802 102 E CB -0.107 29.448 29.700 -0.242 0.000 0.762 102 E HN 0.291 nan 8.360 nan 0.000 0.448 103 K N 0.977 121.110 120.400 -0.445 0.000 2.633 103 K HA -0.090 4.230 4.320 0.000 0.000 0.193 103 K C 0.062 176.297 176.600 -0.608 0.000 1.033 103 K CA 0.193 56.100 56.287 -0.634 0.000 0.980 103 K CB -0.510 31.373 32.500 -1.029 0.000 0.800 103 K HN 0.238 nan 8.250 nan 0.000 0.493 104 N N 0.107 118.597 118.700 -0.352 0.000 2.725 104 N HA -0.208 4.532 4.740 0.000 0.000 0.251 104 N C -0.700 174.738 175.510 -0.119 0.000 1.031 104 N CA -0.258 52.675 53.050 -0.194 0.000 0.720 104 N CB -0.904 37.496 38.487 -0.144 0.000 0.930 104 N HN 0.137 nan 8.380 nan 0.000 0.543 105 F N -0.394 119.529 119.950 -0.045 0.000 2.368 105 F HA 0.139 4.666 4.527 0.000 0.000 0.308 105 F C 1.804 177.607 175.800 0.005 0.000 1.198 105 F CA -0.145 57.851 58.000 -0.007 0.000 1.130 105 F CB 0.787 39.788 39.000 0.001 0.000 1.300 105 F HN 0.162 nan 8.300 nan 0.000 0.537 106 Q N -0.762 119.202 119.800 0.272 0.000 2.171 106 Q HA 0.160 4.500 4.340 0.000 0.000 0.250 106 Q C -0.905 175.159 176.000 0.107 0.000 0.791 106 Q CA 0.155 56.048 55.803 0.150 0.000 0.950 106 Q CB 1.054 29.875 28.738 0.138 0.000 1.151 106 Q HN 0.683 nan 8.270 nan 0.000 0.480 107 T N -0.403 114.198 114.554 0.079 0.000 2.829 107 T HA 0.696 5.046 4.350 0.000 0.000 0.280 107 T C -0.327 174.381 174.700 0.013 0.000 0.999 107 T CA -0.565 61.553 62.100 0.029 0.000 0.983 107 T CB 1.670 70.526 68.868 -0.021 0.000 0.968 107 T HN 0.174 nan 8.240 nan 0.000 0.446 108 G N 2.692 111.537 108.800 0.076 0.000 3.164 108 G HA2 0.515 4.475 3.960 0.000 0.000 0.312 108 G HA3 0.515 4.475 3.960 0.000 0.000 0.312 108 G C -0.610 174.442 174.900 0.254 0.000 1.530 108 G CA -0.571 44.644 45.100 0.190 0.000 1.079 108 G HN 0.587 nan 8.290 nan 0.000 0.527 109 I N 2.686 123.329 120.570 0.121 0.000 2.322 109 I HA 0.292 4.462 4.170 0.000 0.000 0.292 109 I C -0.677 175.458 176.117 0.031 0.000 1.060 109 I CA -1.875 59.443 61.300 0.030 0.000 1.309 109 I CB 0.382 38.237 38.000 -0.241 0.000 1.415 109 I HN 0.265 nan 8.210 nan 0.000 0.492 110 F N 7.708 127.586 119.950 -0.121 0.000 2.308 110 F HA 0.381 4.908 4.527 0.000 0.000 0.370 110 F C -0.049 175.614 175.800 -0.228 0.000 1.100 110 F CA -1.161 56.637 58.000 -0.336 0.000 1.108 110 F CB 1.075 39.928 39.000 -0.246 0.000 1.293 110 F HN 0.092 nan 8.300 nan 0.000 0.478 111 V N 8.232 127.780 119.914 -0.610 0.000 2.267 111 V HA 0.073 4.194 4.120 0.000 0.000 0.254 111 V C -0.431 175.286 176.094 -0.630 0.000 1.144 111 V CA -0.672 61.224 62.300 -0.673 0.000 0.992 111 V CB -1.328 29.836 31.823 -1.099 0.000 1.199 111 V HN 0.518 nan 8.190 nan 0.000 0.493 112 Y N 2.317 122.265 120.300 -0.585 0.000 2.319 112 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 112 Y C 1.099 176.854 175.900 -0.243 0.000 1.133 112 Y CA -0.995 56.806 58.100 -0.499 0.000 1.265 112 Y CB 0.689 38.862 38.460 -0.479 0.000 1.218 112 Y HN 0.660 nan 8.280 nan 0.000 0.508 113 Q N 0.717 120.471 119.800 -0.076 0.000 2.204 113 Q HA 0.303 4.643 4.340 0.000 0.000 0.209 113 Q C -0.576 175.433 176.000 0.014 0.000 0.861 113 Q CA -0.002 55.766 55.803 -0.058 0.000 0.971 113 Q CB 0.134 28.859 28.738 -0.022 0.000 1.095 113 Q HN 0.804 nan 8.270 nan 0.000 0.486 114 N N 0.049 118.825 118.700 0.126 0.000 3.005 114 N HA 0.077 4.817 4.740 0.000 0.000 0.323 114 N C -0.969 174.689 175.510 0.247 0.000 0.902 114 N CA 0.714 53.843 53.050 0.131 0.000 1.500 114 N CB 0.623 39.148 38.487 0.063 0.000 0.988 114 N HN 0.376 nan 8.380 nan 0.000 1.422 115 N N 0.274 119.069 118.700 0.157 0.000 2.825 115 N HA 0.347 5.087 4.740 0.000 0.000 0.253 115 N C -1.563 173.743 175.510 -0.339 0.000 1.426 115 N CA -0.454 52.575 53.050 -0.035 0.000 0.851 115 N CB 1.468 39.947 38.487 -0.014 0.000 1.470 115 N HN -0.011 nan 8.380 nan 0.000 0.517 116 I N 1.010 121.298 120.570 -0.470 0.000 2.406 116 I HA 0.291 4.461 4.170 0.000 0.000 0.290 116 I C 0.481 176.489 176.117 -0.182 0.000 0.999 116 I CA -0.392 60.677 61.300 -0.384 0.000 1.124 116 I CB 1.205 38.906 38.000 -0.498 0.000 1.289 116 I HN 0.739 nan 8.210 nan 0.000 0.441 117 T N 4.077 118.565 114.554 -0.110 0.000 2.870 117 T HA 0.229 4.579 4.350 0.000 0.000 0.300 117 T C -1.515 173.152 174.700 -0.055 0.000 0.989 117 T CA -1.321 60.742 62.100 -0.063 0.000 1.139 117 T CB 0.881 69.727 68.868 -0.036 0.000 0.920 117 T HN 0.445 nan 8.240 nan 0.000 0.537 118 P HA -0.057 nan 4.420 nan 0.000 0.231 118 P C 1.438 178.723 177.300 -0.025 0.000 1.158 118 P CA 0.474 63.552 63.100 -0.036 0.000 0.763 118 P CB 0.151 31.834 31.700 -0.028 0.000 0.805 119 S N 0.023 115.711 115.700 -0.021 0.000 2.371 119 S HA -0.016 4.454 4.470 0.000 0.000 0.224 119 S C 2.057 176.650 174.600 -0.012 0.000 1.029 119 S CA 1.014 59.206 58.200 -0.013 0.000 0.978 119 S CB -0.726 62.469 63.200 -0.009 0.000 0.833 119 S HN 0.153 nan 8.310 nan 0.000 0.466 120 A N 1.679 124.491 122.820 -0.014 0.000 2.015 120 A HA 0.033 4.353 4.320 0.000 0.000 0.219 120 A C 2.145 179.722 177.584 -0.012 0.000 1.163 120 A CA 1.207 53.239 52.037 -0.008 0.000 0.646 120 A CB -0.504 18.495 19.000 -0.001 0.000 0.806 120 A HN 0.555 nan 8.150 nan 0.000 0.448 121 M N -0.931 118.656 119.600 -0.023 0.000 2.279 121 M HA -0.127 4.353 4.480 0.000 0.000 0.264 121 M C 1.844 178.137 176.300 -0.012 0.000 1.062 121 M CA 1.339 56.626 55.300 -0.022 0.000 1.099 121 M CB -0.698 31.883 32.600 -0.032 0.000 1.394 121 M HN 0.200 nan 8.290 nan 0.000 0.426 122 K N 0.768 121.162 120.400 -0.010 0.000 2.063 122 K HA -0.029 4.291 4.320 0.000 0.000 0.208 122 K C 1.014 177.611 176.600 -0.004 0.000 1.048 122 K CA 0.835 57.118 56.287 -0.007 0.000 0.928 122 K CB -0.373 32.123 32.500 -0.006 0.000 0.713 122 K HN 0.189 nan 8.250 nan 0.000 0.442 123 L N 1.198 122.418 121.223 -0.004 0.000 2.873 123 L HA 0.078 4.418 4.340 0.000 0.000 0.236 123 L C 0.817 177.685 176.870 -0.003 0.000 1.375 123 L CA 0.439 55.276 54.840 -0.004 0.000 1.239 123 L CB -0.671 41.385 42.059 -0.005 0.000 1.603 123 L HN -0.070 nan 8.230 nan 0.000 0.430 124 V N 1.026 120.941 119.914 0.002 0.000 2.854 124 V HA 0.099 4.219 4.120 0.000 0.000 0.236 124 V C -1.152 174.949 176.094 0.012 0.000 1.157 124 V CA 0.537 62.843 62.300 0.010 0.000 1.187 124 V CB -0.135 31.697 31.823 0.014 0.000 0.949 124 V HN 0.361 nan 8.190 nan 0.000 0.488 125 P HA 0.102 nan 4.420 nan 0.000 0.244 125 P C 0.876 178.180 177.300 0.006 0.000 1.632 125 P CA 0.626 63.732 63.100 0.010 0.000 0.944 125 P CB -0.147 31.558 31.700 0.008 0.000 1.569 126 S N -0.056 115.645 115.700 0.003 0.000 2.503 126 S HA 0.020 4.490 4.470 0.000 0.000 0.217 126 S C 1.272 175.871 174.600 -0.002 0.000 0.999 126 S CA -0.051 58.148 58.200 -0.001 0.000 0.914 126 S CB -0.531 62.666 63.200 -0.004 0.000 0.782 126 S HN 0.189 nan 8.310 nan 0.000 0.520 127 I N -0.659 119.910 120.570 -0.001 0.000 3.569 127 I HA 0.537 4.707 4.170 0.000 0.000 0.334 127 I C -3.227 172.892 176.117 0.004 0.000 1.570 127 I CA -2.923 58.375 61.300 -0.004 0.000 1.082 127 I CB -1.186 36.807 38.000 -0.012 0.000 1.323 127 I HN -0.164 nan 8.210 nan 0.000 0.489 128 P HA 0.163 nan 4.420 nan 0.000 0.266 128 P C -1.298 176.009 177.300 0.012 0.000 1.193 128 P CA -0.319 62.789 63.100 0.014 0.000 0.770 128 P CB 0.094 31.802 31.700 0.015 0.000 0.836 129 P HA -0.044 nan 4.420 nan 0.000 0.216 129 P C 0.271 177.592 177.300 0.035 0.000 1.153 129 P CA 0.775 63.891 63.100 0.027 0.000 0.844 129 P CB -0.210 31.508 31.700 0.031 0.000 0.787 130 A N 0.450 123.292 122.820 0.036 0.000 2.555 130 A HA 0.296 4.616 4.320 0.000 0.000 0.233 130 A C 0.169 177.779 177.584 0.042 0.000 1.060 130 A CA 0.727 52.793 52.037 0.048 0.000 0.759 130 A CB -0.462 18.566 19.000 0.047 0.000 0.995 130 A HN 0.260 nan 8.150 nan 0.000 0.506 131 T N 1.900 116.486 114.554 0.053 0.000 2.881 131 T HA 0.555 4.905 4.350 0.000 0.000 0.290 131 T C -0.201 174.538 174.700 0.066 0.000 1.000 131 T CA -0.135 61.996 62.100 0.052 0.000 0.978 131 T CB 0.936 69.835 68.868 0.052 0.000 0.997 131 T HN 0.695 nan 8.240 nan 0.000 0.443 132 I N 0.091 120.704 120.570 0.071 0.000 2.525 132 I HA 0.780 4.950 4.170 0.000 0.000 0.301 132 I C -0.410 175.778 176.117 0.118 0.000 0.992 132 I CA -0.926 60.443 61.300 0.115 0.000 1.162 132 I CB 1.599 39.678 38.000 0.131 0.000 1.332 132 I HN 0.499 nan 8.210 nan 0.000 0.458 133 E N 3.273 123.574 120.200 0.169 0.000 2.256 133 E HA 0.423 4.773 4.350 0.000 0.000 0.268 133 E C -1.096 175.642 176.600 0.231 0.000 0.877 133 E CA -0.941 55.553 56.400 0.155 0.000 0.757 133 E CB 2.313 32.131 29.700 0.197 0.000 1.183 133 E HN 0.780 nan 8.360 nan 0.000 0.418 134 T N -0.551 114.080 114.554 0.128 0.000 2.902 134 T HA 0.672 5.022 4.350 0.000 0.000 0.283 134 T C -0.517 174.214 174.700 0.051 0.000 1.009 134 T CA -0.571 61.681 62.100 0.254 0.000 1.051 134 T CB 0.587 69.611 68.868 0.261 0.000 0.999 134 T HN 0.285 nan 8.240 nan 0.000 0.474 135 F N 1.588 121.573 119.950 0.058 0.000 2.561 135 F HA 0.403 4.930 4.527 0.000 0.000 0.313 135 F C 0.094 175.391 175.800 -0.837 0.000 1.126 135 F CA -1.088 56.768 58.000 -0.240 0.000 0.918 135 F CB 2.162 41.012 39.000 -0.250 0.000 1.199 135 F HN 0.579 nan 8.300 nan 0.000 0.444 136 N N 3.333 121.629 118.700 -0.673 0.000 2.430 136 N HA 0.062 4.802 4.740 0.000 0.000 0.265 136 N C 0.995 176.255 175.510 -0.416 0.000 1.100 136 N CA 0.347 52.845 53.050 -0.919 0.000 0.961 136 N CB 0.886 39.097 38.487 -0.460 0.000 1.075 136 N HN 0.761 nan 8.380 nan 0.000 0.478 137 E N 2.729 122.693 120.200 -0.393 0.000 2.136 137 E HA -0.302 4.048 4.350 0.000 0.000 0.208 137 E C 1.333 177.868 176.600 -0.109 0.000 1.035 137 E CA 2.040 58.336 56.400 -0.174 0.000 0.838 137 E CB -0.114 29.524 29.700 -0.103 0.000 0.748 137 E HN 0.763 nan 8.360 nan 0.000 0.459 138 A N 1.194 123.947 122.820 -0.112 0.000 1.978 138 A HA -0.086 4.234 4.320 0.000 0.000 0.220 138 A C 2.330 179.876 177.584 -0.063 0.000 1.170 138 A CA 1.617 53.612 52.037 -0.071 0.000 0.636 138 A CB -0.432 18.535 19.000 -0.056 0.000 0.810 138 A HN 0.303 nan 8.150 nan 0.000 0.448 139 A N -1.112 121.667 122.820 -0.068 0.000 2.168 139 A HA 0.252 4.572 4.320 0.000 0.000 0.215 139 A C 1.748 179.325 177.584 -0.013 0.000 1.152 139 A CA 1.159 53.179 52.037 -0.029 0.000 0.716 139 A CB -0.308 18.691 19.000 -0.002 0.000 0.794 139 A HN 0.478 nan 8.150 nan 0.000 0.465 140 L N -1.630 119.570 121.223 -0.039 0.000 2.817 140 L HA 0.088 4.428 4.340 0.000 0.000 0.248 140 L C 1.689 178.507 176.870 -0.088 0.000 1.133 140 L CA -0.047 54.758 54.840 -0.060 0.000 0.935 140 L CB 0.400 42.408 42.059 -0.084 0.000 1.266 140 L HN 0.088 nan 8.230 nan 0.000 0.535 141 V N -0.100 119.767 119.914 -0.078 0.000 2.546 141 V HA -0.149 3.971 4.120 0.000 0.000 0.254 141 V C 0.901 176.924 176.094 -0.117 0.000 1.076 141 V CA 1.028 63.273 62.300 -0.091 0.000 1.087 141 V CB -0.415 31.370 31.823 -0.063 0.000 0.674 141 V HN 0.140 nan 8.190 nan 0.000 0.470 142 V N 0.290 120.136 119.914 -0.114 0.000 2.656 142 V HA 0.362 4.482 4.120 0.000 0.000 0.307 142 V C -0.272 175.716 176.094 -0.177 0.000 1.051 142 V CA -0.889 61.330 62.300 -0.134 0.000 0.893 142 V CB 1.987 33.757 31.823 -0.089 0.000 0.999 142 V HN 0.317 nan 8.190 nan 0.000 0.426 143 N N 3.710 122.241 118.700 -0.282 0.000 2.401 143 N HA 0.179 4.919 4.740 0.000 0.000 0.255 143 N C 1.155 176.481 175.510 -0.306 0.000 1.110 143 N CA -0.177 52.642 53.050 -0.386 0.000 0.949 143 N CB 1.177 39.207 38.487 -0.763 0.000 1.110 143 N HN 0.763 nan 8.380 nan 0.000 0.490 144 I N 1.199 121.611 120.570 -0.263 0.000 2.614 144 I HA -0.130 4.040 4.170 0.000 0.000 0.258 144 I C 1.695 177.719 176.117 -0.156 0.000 1.189 144 I CA 1.097 62.286 61.300 -0.185 0.000 1.462 144 I CB -0.560 37.329 38.000 -0.185 0.000 1.092 144 I HN 0.388 nan 8.210 nan 0.000 0.442 145 T N -2.905 111.474 114.554 -0.291 0.000 3.118 145 T HA -0.021 4.329 4.350 0.000 0.000 0.260 145 T C 1.434 176.179 174.700 0.075 0.000 1.139 145 T CA 0.662 62.657 62.100 -0.173 0.000 1.085 145 T CB -0.593 68.068 68.868 -0.345 0.000 0.934 145 T HN 0.408 nan 8.240 nan 0.000 0.518 146 H N -0.010 119.007 119.070 -0.089 0.000 2.548 146 H HA 0.286 4.842 4.556 0.000 0.000 0.268 146 H C 0.561 175.881 175.328 -0.012 0.000 0.975 146 H CA -0.421 55.599 56.048 -0.048 0.000 1.195 146 H CB -0.488 29.244 29.762 -0.050 0.000 1.397 146 H HN 0.603 nan 8.280 nan 0.000 0.572 147 H N 0.652 119.747 119.070 0.042 0.000 2.629 147 H HA 0.041 4.597 4.556 0.000 0.000 0.357 147 H C 1.293 176.622 175.328 0.001 0.000 1.121 147 H CA 0.096 56.150 56.048 0.009 0.000 1.406 147 H CB 0.881 30.635 29.762 -0.015 0.000 1.456 147 H HN 0.157 nan 8.280 nan 0.000 0.579 148 E N 2.847 122.660 120.200 -0.644 0.000 2.048 148 E HA -0.209 4.141 4.350 0.000 0.000 0.202 148 E C 1.668 178.193 176.600 -0.125 0.000 1.021 148 E CA 1.334 57.528 56.400 -0.344 0.000 0.825 148 E CB 0.011 29.479 29.700 -0.386 0.000 0.756 148 E HN 0.532 nan 8.360 nan 0.000 0.454 149 L N 0.733 121.954 121.223 -0.003 0.000 2.450 149 L HA -0.061 4.279 4.340 0.000 0.000 0.224 149 L C 0.681 177.623 176.870 0.120 0.000 1.149 149 L CA 0.845 55.759 54.840 0.124 0.000 0.816 149 L CB -0.824 41.358 42.059 0.204 0.000 0.932 149 L HN -0.051 nan 8.230 nan 0.000 0.449 150 V N 2.261 122.253 119.914 0.130 0.000 2.353 150 V HA 0.244 4.364 4.120 0.000 0.000 0.264 150 V C -1.604 174.544 176.094 0.091 0.000 1.049 150 V CA -1.537 60.832 62.300 0.115 0.000 0.896 150 V CB 0.445 32.325 31.823 0.095 0.000 1.025 150 V HN 0.139 nan 8.190 nan 0.000 0.475 151 P HA 0.216 nan 4.420 nan 0.000 0.272 151 P C -0.640 176.712 177.300 0.086 0.000 1.240 151 P CA -0.666 62.446 63.100 0.021 0.000 0.791 151 P CB 0.907 32.561 31.700 -0.077 0.000 0.978 152 K N 1.386 121.802 120.400 0.026 0.000 2.258 152 K HA 0.259 4.579 4.320 0.000 0.000 0.284 152 K C -0.738 175.886 176.600 0.041 0.000 1.051 152 K CA -0.457 55.888 56.287 0.096 0.000 0.923 152 K CB 0.147 32.676 32.500 0.049 0.000 1.046 152 K HN 0.390 nan 8.250 nan 0.000 0.474 153 H N 2.741 121.809 119.070 -0.002 0.000 2.473 153 H HA 0.321 4.877 4.556 0.000 0.000 0.327 153 H C -0.450 174.889 175.328 0.018 0.000 1.105 153 H CA -0.793 55.255 56.048 -0.001 0.000 1.280 153 H CB 1.074 30.850 29.762 0.024 0.000 1.450 153 H HN 0.448 nan 8.280 nan 0.000 0.492 154 I N 2.530 123.160 120.570 0.100 0.000 2.464 154 I HA 0.171 4.341 4.170 0.000 0.000 0.277 154 I C 0.411 176.597 176.117 0.115 0.000 1.040 154 I CA -0.642 60.713 61.300 0.092 0.000 1.153 154 I CB 0.662 38.694 38.000 0.054 0.000 1.274 154 I HN 0.531 nan 8.210 nan 0.000 0.469 155 R N 5.864 126.435 120.500 0.119 0.000 2.549 155 R HA 0.125 4.465 4.340 0.000 0.000 0.336 155 R C -0.642 175.794 176.300 0.227 0.000 0.891 155 R CA -0.076 56.100 56.100 0.126 0.000 1.102 155 R CB 0.145 30.461 30.300 0.026 0.000 0.899 155 R HN 0.520 nan 8.270 nan 0.000 0.407 156 L N 2.190 123.551 121.223 0.230 0.000 2.400 156 L HA 0.597 4.937 4.340 0.000 0.000 0.264 156 L C 0.509 177.558 176.870 0.298 0.000 1.061 156 L CA -0.696 54.297 54.840 0.254 0.000 0.799 156 L CB 1.144 43.313 42.059 0.184 0.000 1.240 156 L HN 0.633 nan 8.230 nan 0.000 0.461 157 S N -0.323 115.471 115.700 0.157 0.000 2.625 157 S HA 0.212 4.682 4.470 0.000 0.000 0.262 157 S C 1.351 175.993 174.600 0.070 0.000 1.223 157 S CA 0.272 58.506 58.200 0.057 0.000 0.993 157 S CB 0.453 63.474 63.200 -0.298 0.000 1.051 157 S HN 0.925 nan 8.310 nan 0.000 0.562 158 S N -0.067 115.653 115.700 0.033 0.000 2.387 158 S HA -0.069 4.401 4.470 0.000 0.000 0.226 158 S C 1.165 175.766 174.600 0.002 0.000 1.026 158 S CA 1.323 59.541 58.200 0.031 0.000 0.972 158 S CB -1.015 62.203 63.200 0.030 0.000 0.814 158 S HN 0.702 nan 8.310 nan 0.000 0.477 159 D N 1.137 121.519 120.400 -0.031 0.000 2.183 159 D HA 0.040 4.680 4.640 0.000 0.000 0.205 159 D C 2.037 178.320 176.300 -0.028 0.000 0.962 159 D CA 0.861 54.840 54.000 -0.034 0.000 0.849 159 D CB -0.409 40.359 40.800 -0.054 0.000 0.978 159 D HN 0.587 nan 8.370 nan 0.000 0.488 160 E N 0.761 120.944 120.200 -0.029 0.000 2.153 160 E HA -0.185 4.165 4.350 0.000 0.000 0.194 160 E C 1.904 178.510 176.600 0.010 0.000 0.988 160 E CA 0.801 57.198 56.400 -0.006 0.000 0.811 160 E CB 0.128 29.834 29.700 0.010 0.000 0.746 160 E HN 0.206 nan 8.360 nan 0.000 0.466 161 K N 1.132 121.545 120.400 0.021 0.000 1.980 161 K HA -0.108 4.212 4.320 0.000 0.000 0.208 161 K C 2.253 178.849 176.600 -0.006 0.000 1.043 161 K CA 0.670 56.969 56.287 0.019 0.000 0.938 161 K CB -0.016 32.511 32.500 0.044 0.000 0.724 161 K HN -0.126 nan 8.250 nan 0.000 0.438 162 R N 0.752 121.251 120.500 -0.003 0.000 2.244 162 R HA -0.217 4.123 4.340 0.000 0.000 0.252 162 R C 1.997 178.283 176.300 -0.023 0.000 1.177 162 R CA 1.980 58.074 56.100 -0.010 0.000 1.004 162 R CB -0.125 30.171 30.300 -0.008 0.000 0.873 162 R HN 0.416 nan 8.270 nan 0.000 0.469 163 E N 0.308 120.489 120.200 -0.031 0.000 2.021 163 E HA -0.136 4.214 4.350 0.000 0.000 0.189 163 E C 1.949 178.508 176.600 -0.069 0.000 0.980 163 E CA 0.861 57.233 56.400 -0.047 0.000 0.803 163 E CB -0.460 29.214 29.700 -0.044 0.000 0.766 163 E HN 0.175 nan 8.360 nan 0.000 0.449 164 L N 0.570 121.745 121.223 -0.081 0.000 1.978 164 L HA -0.191 4.149 4.340 0.000 0.000 0.218 164 L C 2.305 179.135 176.870 -0.067 0.000 1.075 164 L CA 1.852 56.613 54.840 -0.130 0.000 0.767 164 L CB -0.809 41.101 42.059 -0.247 0.000 0.890 164 L HN 0.343 nan 8.230 nan 0.000 0.434 165 L N 0.082 121.276 121.223 -0.048 0.000 2.021 165 L HA -0.316 4.024 4.340 0.000 0.000 0.215 165 L C 2.666 179.532 176.870 -0.008 0.000 1.074 165 L CA 2.555 57.386 54.840 -0.015 0.000 0.760 165 L CB -0.962 41.090 42.059 -0.010 0.000 0.889 165 L HN 0.580 nan 8.230 nan 0.000 0.433 166 K N -1.110 119.274 120.400 -0.027 0.000 2.155 166 K HA -0.160 4.160 4.320 0.000 0.000 0.203 166 K C 2.131 178.703 176.600 -0.047 0.000 1.052 166 K CA 0.634 56.903 56.287 -0.029 0.000 0.948 166 K CB 0.164 32.644 32.500 -0.034 0.000 0.728 166 K HN 0.161 nan 8.250 nan 0.000 0.448 167 R N -0.238 120.207 120.500 -0.092 0.000 2.062 167 R HA -0.070 4.270 4.340 0.000 0.000 0.229 167 R C 1.429 177.612 176.300 -0.195 0.000 1.128 167 R CA 1.344 57.334 56.100 -0.182 0.000 0.960 167 R CB -0.620 29.498 30.300 -0.302 0.000 0.855 167 R HN 0.337 nan 8.270 nan 0.000 0.432 168 Y N 2.572 122.836 120.300 -0.060 0.000 2.496 168 Y HA 0.082 4.632 4.550 0.000 0.000 0.313 168 Y C 0.323 176.203 175.900 -0.034 0.000 1.184 168 Y CA -0.488 57.586 58.100 -0.045 0.000 1.275 168 Y CB -0.001 38.421 38.460 -0.064 0.000 1.103 168 Y HN 0.068 nan 8.280 nan 0.000 0.513 169 R N -0.461 120.086 120.500 0.078 0.000 3.184 169 R HA -0.249 4.091 4.340 0.000 0.000 0.242 169 R C -1.025 175.303 176.300 0.048 0.000 0.907 169 R CA 0.460 56.587 56.100 0.045 0.000 0.618 169 R CB -2.840 27.479 30.300 0.031 0.000 1.016 169 R HN 0.484 nan 8.270 nan 0.000 0.469 170 L N 0.504 121.757 121.223 0.049 0.000 2.744 170 L HA 0.433 4.773 4.340 0.000 0.000 0.218 170 L C 0.668 177.550 176.870 0.019 0.000 1.190 170 L CA -0.739 54.120 54.840 0.032 0.000 0.869 170 L CB 0.476 42.550 42.059 0.025 0.000 1.652 170 L HN 0.328 nan 8.230 nan 0.000 0.519 171 K N -1.151 119.257 120.400 0.014 0.000 2.581 171 K HA 0.293 4.613 4.320 0.000 0.000 0.249 171 K C -0.162 176.445 176.600 0.012 0.000 0.966 171 K CA -0.678 55.616 56.287 0.012 0.000 0.811 171 K CB 2.155 34.662 32.500 0.011 0.000 1.223 171 K HN 0.463 nan 8.250 nan 0.000 0.438 172 E N 1.507 121.715 120.200 0.013 0.000 2.571 172 E HA -0.438 3.912 4.350 0.000 0.000 0.249 172 E C 1.517 178.128 176.600 0.018 0.000 1.061 172 E CA 3.498 59.908 56.400 0.017 0.000 1.264 172 E CB -0.234 29.477 29.700 0.019 0.000 1.145 172 E HN 0.792 nan 8.360 nan 0.000 0.484 173 S N -0.361 115.349 115.700 0.016 0.000 2.440 173 S HA -0.247 4.223 4.470 0.000 0.000 0.240 173 S C 1.421 176.029 174.600 0.014 0.000 1.014 173 S CA 1.531 59.740 58.200 0.015 0.000 0.980 173 S CB -0.142 63.066 63.200 0.013 0.000 0.775 173 S HN 0.381 nan 8.310 nan 0.000 0.499 174 Q N 0.634 120.442 119.800 0.012 0.000 2.412 174 Q HA 0.376 4.716 4.340 0.000 0.000 0.298 174 Q C -1.204 174.800 176.000 0.006 0.000 0.938 174 Q CA -0.247 55.561 55.803 0.008 0.000 0.968 174 Q CB 0.184 28.926 28.738 0.007 0.000 1.187 174 Q HN 0.341 nan 8.270 nan 0.000 0.421 175 L N 0.636 121.867 121.223 0.014 0.000 2.381 175 L HA 0.562 4.902 4.340 0.000 0.000 0.268 175 L C -2.303 174.584 176.870 0.029 0.000 0.997 175 L CA -2.524 52.329 54.840 0.022 0.000 0.818 175 L CB 1.561 43.640 42.059 0.033 0.000 1.310 175 L HN 0.026 nan 8.230 nan 0.000 0.416 176 P HA 0.178 nan 4.420 nan 0.000 0.266 176 P C -0.911 176.417 177.300 0.046 0.000 1.186 176 P CA 0.072 63.196 63.100 0.039 0.000 0.767 176 P CB 0.546 32.272 31.700 0.043 0.000 0.820 177 R N 1.611 122.136 120.500 0.042 0.000 2.854 177 R HA 0.763 5.103 4.340 0.000 0.000 0.271 177 R C -0.483 175.846 176.300 0.048 0.000 0.996 177 R CA -0.813 55.314 56.100 0.044 0.000 0.961 177 R CB 1.726 32.047 30.300 0.035 0.000 1.182 177 R HN 0.435 nan 8.270 nan 0.000 0.479 178 I N 0.487 121.089 120.570 0.053 0.000 2.785 178 I HA 0.312 4.482 4.170 0.000 0.000 0.302 178 I C -0.894 175.248 176.117 0.041 0.000 1.069 178 I CA -0.971 60.362 61.300 0.055 0.000 1.045 178 I CB 2.038 40.085 38.000 0.079 0.000 1.236 178 I HN 0.390 nan 8.210 nan 0.000 0.429 179 Q N 5.521 125.340 119.800 0.032 0.000 2.256 179 Q HA 0.246 4.586 4.340 0.000 0.000 0.254 179 Q C 0.564 176.573 176.000 0.016 0.000 0.916 179 Q CA -0.242 55.573 55.803 0.020 0.000 0.932 179 Q CB 1.610 30.355 28.738 0.011 0.000 1.207 179 Q HN 0.614 nan 8.270 nan 0.000 0.426 180 R N 2.104 122.612 120.500 0.014 0.000 2.211 180 R HA -0.189 4.151 4.340 0.000 0.000 0.240 180 R C 1.098 177.395 176.300 -0.004 0.000 1.144 180 R CA 1.702 57.808 56.100 0.010 0.000 0.992 180 R CB 0.135 30.440 30.300 0.008 0.000 0.869 180 R HN 0.655 nan 8.270 nan 0.000 0.462 181 A N 0.041 122.855 122.820 -0.010 0.000 2.308 181 A HA 0.025 4.345 4.320 0.000 0.000 0.217 181 A C 0.148 177.718 177.584 -0.024 0.000 1.216 181 A CA -0.299 51.721 52.037 -0.027 0.000 0.864 181 A CB 0.031 19.014 19.000 -0.029 0.000 0.902 181 A HN 0.296 nan 8.150 nan 0.000 0.499 182 D N 0.783 121.177 120.400 -0.009 0.000 2.531 182 D HA 0.016 4.656 4.640 0.000 0.000 0.239 182 D C -1.521 174.771 176.300 -0.014 0.000 1.144 182 D CA -1.011 52.984 54.000 -0.008 0.000 0.869 182 D CB 1.039 41.843 40.800 0.006 0.000 1.160 182 D HN 0.004 nan 8.370 nan 0.000 0.484 183 P HA -0.191 nan 4.420 nan 0.000 0.218 183 P C 1.342 178.643 177.300 0.001 0.000 1.150 183 P CA 0.754 63.845 63.100 -0.016 0.000 0.841 183 P CB 0.341 32.017 31.700 -0.041 0.000 0.784 184 V N -0.593 119.285 119.914 -0.060 0.000 2.426 184 V HA -0.058 4.062 4.120 0.000 0.000 0.242 184 V C 2.410 178.501 176.094 -0.004 0.000 1.036 184 V CA 1.696 63.931 62.300 -0.109 0.000 1.044 184 V CB -1.674 29.881 31.823 -0.446 0.000 0.688 184 V HN 0.062 nan 8.190 nan 0.000 0.462 185 A N -0.119 122.698 122.820 -0.006 0.000 2.076 185 A HA -0.153 4.167 4.320 0.000 0.000 0.220 185 A C 2.197 179.818 177.584 0.063 0.000 1.160 185 A CA 1.656 53.713 52.037 0.035 0.000 0.653 185 A CB -0.524 18.496 19.000 0.033 0.000 0.801 185 A HN 0.518 nan 8.150 nan 0.000 0.455 186 L N -2.657 118.615 121.223 0.081 0.000 2.131 186 L HA -0.112 4.228 4.340 0.000 0.000 0.206 186 L C 2.509 179.554 176.870 0.293 0.000 1.087 186 L CA 1.353 56.266 54.840 0.122 0.000 0.767 186 L CB -0.531 41.546 42.059 0.029 0.000 0.917 186 L HN 0.565 nan 8.230 nan 0.000 0.441 187 Y N 0.644 121.021 120.300 0.130 0.000 2.274 187 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 187 Y C 2.060 177.980 175.900 0.033 0.000 1.145 187 Y CA 1.509 59.662 58.100 0.089 0.000 1.203 187 Y CB 0.065 38.521 38.460 -0.008 0.000 0.984 187 Y HN 0.039 nan 8.280 nan 0.000 0.533 188 L N -1.189 120.064 121.223 0.050 0.000 2.590 188 L HA 0.303 4.643 4.340 0.000 0.000 0.227 188 L C 1.317 178.174 176.870 -0.021 0.000 1.099 188 L CA 0.458 55.276 54.840 -0.036 0.000 0.872 188 L CB -0.162 41.920 42.059 0.038 0.000 1.088 188 L HN 0.291 nan 8.230 nan 0.000 0.479 189 G N 1.742 110.563 108.800 0.035 0.000 2.326 189 G HA2 -0.232 3.728 3.960 0.000 0.000 0.286 189 G HA3 -0.232 3.728 3.960 0.000 0.000 0.286 189 G C -0.053 174.864 174.900 0.029 0.000 1.096 189 G CA -0.305 44.822 45.100 0.044 0.000 1.003 189 G HN 0.171 nan 8.290 nan 0.000 0.503 190 L N -0.789 120.455 121.223 0.036 0.000 2.417 190 L HA 0.520 4.860 4.340 0.000 0.000 0.268 190 L C 0.850 177.742 176.870 0.038 0.000 1.158 190 L CA -0.152 54.711 54.840 0.038 0.000 0.819 190 L CB 0.735 42.824 42.059 0.050 0.000 1.112 190 L HN 0.187 nan 8.230 nan 0.000 0.458 191 K N 1.182 121.606 120.400 0.040 0.000 2.238 191 K HA 0.432 4.752 4.320 0.000 0.000 0.239 191 K C -0.637 175.988 176.600 0.041 0.000 0.987 191 K CA -1.009 55.301 56.287 0.038 0.000 0.857 191 K CB 1.448 33.971 32.500 0.039 0.000 1.154 191 K HN 0.486 nan 8.250 nan 0.000 0.439 192 R N 0.327 120.849 120.500 0.035 0.000 2.486 192 R HA 0.134 4.474 4.340 0.000 0.000 0.303 192 R C 0.536 176.859 176.300 0.040 0.000 0.958 192 R CA 0.918 57.039 56.100 0.035 0.000 1.077 192 R CB -0.469 29.848 30.300 0.028 0.000 0.921 192 R HN 0.824 nan 8.270 nan 0.000 0.406 193 G N 1.719 110.546 108.800 0.044 0.000 2.254 193 G HA2 -0.285 3.675 3.960 0.000 0.000 0.225 193 G HA3 -0.285 3.675 3.960 0.000 0.000 0.225 193 G C -0.102 174.833 174.900 0.059 0.000 1.003 193 G CA 0.033 45.161 45.100 0.047 0.000 0.622 193 G HN 0.673 nan 8.290 nan 0.000 0.507 194 E N 1.486 121.725 120.200 0.065 0.000 2.081 194 E HA 0.370 4.720 4.350 0.000 0.000 0.270 194 E C 0.600 177.256 176.600 0.093 0.000 1.180 194 E CA -0.213 56.236 56.400 0.083 0.000 0.926 194 E CB 1.026 30.774 29.700 0.080 0.000 1.035 194 E HN 0.246 nan 8.360 nan 0.000 0.418 195 V N 3.690 123.667 119.914 0.106 0.000 2.924 195 V HA 0.079 4.199 4.120 0.000 0.000 0.305 195 V C 0.249 176.432 176.094 0.149 0.000 1.073 195 V CA -0.153 62.223 62.300 0.127 0.000 1.098 195 V CB 1.589 33.494 31.823 0.137 0.000 1.000 195 V HN 0.344 nan 8.190 nan 0.000 0.484 196 V N 4.743 124.747 119.914 0.151 0.000 2.531 196 V HA 0.459 4.579 4.120 0.000 0.000 0.301 196 V C -0.127 176.003 176.094 0.060 0.000 1.034 196 V CA -0.888 61.491 62.300 0.131 0.000 0.865 196 V CB 1.703 33.614 31.823 0.146 0.000 0.995 196 V HN 0.948 nan 8.190 nan 0.000 0.424 197 K N 6.067 126.466 120.400 -0.001 0.000 2.249 197 K HA 0.577 4.897 4.320 0.000 0.000 0.280 197 K C -1.104 175.310 176.600 -0.311 0.000 1.033 197 K CA -0.369 55.739 56.287 -0.297 0.000 0.946 197 K CB 0.859 33.248 32.500 -0.185 0.000 1.005 197 K HN 0.708 nan 8.250 nan 0.000 0.469 198 I N 5.813 126.096 120.570 -0.478 0.000 2.448 198 I HA 0.220 4.390 4.170 0.000 0.000 0.281 198 I C -0.851 175.028 176.117 -0.396 0.000 1.027 198 I CA -0.750 60.281 61.300 -0.448 0.000 1.111 198 I CB 1.500 39.193 38.000 -0.512 0.000 1.236 198 I HN 0.517 nan 8.210 nan 0.000 0.452 199 I N 7.080 127.485 120.570 -0.275 0.000 2.337 199 I HA 0.307 4.477 4.170 0.000 0.000 0.291 199 I C 0.436 176.462 176.117 -0.151 0.000 1.046 199 I CA 0.074 61.253 61.300 -0.202 0.000 1.324 199 I CB 0.398 38.325 38.000 -0.122 0.000 1.409 199 I HN 0.583 nan 8.210 nan 0.000 0.494 200 R N 5.631 126.054 120.500 -0.129 0.000 2.854 200 R HA 0.655 4.995 4.340 0.000 0.000 0.271 200 R C -0.964 175.335 176.300 -0.002 0.000 0.994 200 R CA -1.126 54.938 56.100 -0.060 0.000 0.945 200 R CB 1.368 31.638 30.300 -0.050 0.000 1.194 200 R HN 0.107 nan 8.270 nan 0.000 0.476 201 K N 0.832 121.236 120.400 0.007 0.000 2.168 201 K HA 0.288 4.608 4.320 0.000 0.000 0.258 201 K C -0.489 176.137 176.600 0.043 0.000 1.010 201 K CA -0.382 55.918 56.287 0.021 0.000 0.929 201 K CB 1.432 33.935 32.500 0.005 0.000 0.998 201 K HN 0.660 nan 8.250 nan 0.000 0.479 202 S N -0.094 115.630 115.700 0.039 0.000 2.536 202 S HA 0.144 4.614 4.470 0.000 0.000 0.271 202 S C 0.144 174.750 174.600 0.011 0.000 1.134 202 S CA -0.706 57.514 58.200 0.032 0.000 0.897 202 S CB 0.938 64.167 63.200 0.048 0.000 1.094 202 S HN 0.597 nan 8.310 nan 0.000 0.473 203 E N 1.935 122.135 120.200 -0.001 0.000 2.489 203 E HA 0.107 4.457 4.350 0.000 0.000 0.193 203 E C 0.937 177.530 176.600 -0.012 0.000 1.057 203 E CA 0.362 56.759 56.400 -0.006 0.000 0.866 203 E CB 0.116 29.812 29.700 -0.008 0.000 0.916 203 E HN 0.451 nan 8.360 nan 0.000 0.500 204 T N 0.046 114.589 114.554 -0.018 0.000 3.056 204 T HA 0.017 4.367 4.350 0.000 0.000 0.241 204 T C 1.127 175.815 174.700 -0.020 0.000 1.006 204 T CA 0.921 63.003 62.100 -0.029 0.000 1.115 204 T CB 0.291 69.126 68.868 -0.056 0.000 0.939 204 T HN 0.265 nan 8.240 nan 0.000 0.462 205 S N -0.417 115.277 115.700 -0.009 0.000 2.825 205 S HA 0.514 4.984 4.470 0.000 0.000 0.242 205 S C 1.413 176.030 174.600 0.028 0.000 0.980 205 S CA 0.475 58.680 58.200 0.009 0.000 1.107 205 S CB 0.118 63.324 63.200 0.010 0.000 1.172 205 S HN 0.607 nan 8.310 nan 0.000 0.483 206 G N 2.391 111.204 108.800 0.022 0.000 4.293 206 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 206 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 206 G C 0.221 175.143 174.900 0.037 0.000 1.452 206 G CA 0.867 45.982 45.100 0.024 0.000 1.312 206 G HN 0.730 nan 8.290 nan 0.000 0.709 207 R N -1.029 119.504 120.500 0.055 0.000 2.744 207 R HA 0.619 4.959 4.340 0.000 0.000 0.279 207 R C -1.726 174.657 176.300 0.139 0.000 0.977 207 R CA -0.684 55.455 56.100 0.065 0.000 0.906 207 R CB 2.320 32.639 30.300 0.032 0.000 1.197 207 R HN 0.478 nan 8.270 nan 0.000 0.463 208 Y N 0.325 120.610 120.300 -0.025 0.000 2.442 208 Y HA 0.573 5.123 4.550 0.000 0.000 0.330 208 Y C -1.912 173.956 175.900 -0.055 0.000 1.100 208 Y CA -0.800 57.286 58.100 -0.023 0.000 1.034 208 Y CB 1.855 40.302 38.460 -0.021 0.000 1.285 208 Y HN 0.735 nan 8.280 nan 0.000 0.440 209 A N 4.043 126.508 122.820 -0.590 0.000 2.318 209 A HA 0.769 5.089 4.320 0.000 0.000 0.324 209 A C -0.809 176.193 177.584 -0.971 0.000 1.170 209 A CA -0.230 51.408 52.037 -0.664 0.000 0.810 209 A CB 1.279 20.054 19.000 -0.375 0.000 1.198 209 A HN 0.796 nan 8.150 nan 0.000 0.484 210 S N 0.972 116.144 115.700 -0.880 0.000 2.677 210 S HA 0.864 5.334 4.470 0.000 0.000 0.304 210 S C -1.317 172.900 174.600 -0.638 0.000 1.108 210 S CA -0.361 57.473 58.200 -0.610 0.000 0.944 210 S CB 0.734 63.686 63.200 -0.413 0.000 1.127 210 S HN 0.519 nan 8.310 nan 0.000 0.511 211 Y N 0.574 120.792 120.300 -0.136 0.000 2.570 211 Y HA 0.708 5.258 4.550 -0.000 0.000 0.345 211 Y C 0.407 176.283 175.900 -0.040 0.000 1.014 211 Y CA -0.933 57.125 58.100 -0.070 0.000 1.063 211 Y CB 1.645 40.083 38.460 -0.037 0.000 1.272 211 Y HN 0.446 nan 8.280 nan 0.000 0.477 212 R N 2.267 122.854 120.500 0.145 0.000 2.549 212 R HA 0.350 4.690 4.340 0.000 0.000 0.291 212 R C -1.375 174.989 176.300 0.107 0.000 1.164 212 R CA -0.490 55.669 56.100 0.097 0.000 0.973 212 R CB 2.376 32.718 30.300 0.070 0.000 1.210 212 R HN 0.743 nan 8.270 nan 0.000 0.422 213 I N 1.589 122.213 120.570 0.089 0.000 2.764 213 I HA 0.171 4.341 4.170 0.000 0.000 0.294 213 I C 0.002 176.160 176.117 0.067 0.000 1.045 213 I CA -0.187 61.160 61.300 0.078 0.000 1.340 213 I CB 1.251 39.287 38.000 0.060 0.000 1.436 213 I HN 0.616 nan 8.210 nan 0.000 0.567 214 C N 7.714 127.052 119.300 0.063 0.000 2.365 214 C HA 0.586 5.046 4.460 0.000 0.000 0.351 214 C C 0.179 175.194 174.990 0.042 0.000 1.240 214 C CA -0.510 58.541 59.018 0.055 0.000 2.062 214 C CB 0.416 28.189 27.740 0.056 0.000 2.387 214 C HN 0.802 nan 8.230 nan 0.000 0.537 215 M N 0.000 119.621 119.600 0.035 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.317 55.300 0.028 0.000 0.988 215 M CB 0.000 32.615 32.600 0.025 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411