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 2owr_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNSVTVSHAP YTITYHNDWE PVMSQLVEFY NEVASWLLRD ETSPIPDKFF DATA SEQUENCE IQLKQPLRNK RVCVCGIDPY PKDGTGVPFE SPNFTKKSIK EIASSISRLT DATA SEQUENCE GVIDYKGYNL NIIDGVIPWN YYLSCKLGET KSHAIYWDKI SKLLLQHITK DATA SEQUENCE HVSVLYCLGK TDFSNIRAKL ESPVTTIVGY HPAARDRXXX XXRSFEIINV DATA SEQUENCE LLELDNKAPI NWAQGFIY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.089 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.256 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 2 N N 1.600 120.161 118.700 -0.232 0.000 2.483 2 N HA 0.584 5.324 4.740 0.000 0.000 0.267 2 N C -1.247 174.077 175.510 -0.311 0.000 0.998 2 N CA 0.014 52.914 53.050 -0.251 0.000 0.918 2 N CB 2.125 40.540 38.487 -0.119 0.000 1.215 2 N HN 0.144 nan 8.380 nan 0.000 0.500 3 S N 0.590 115.947 115.700 -0.572 0.000 2.758 3 S HA 0.657 5.127 4.470 0.000 0.000 0.292 3 S C -0.197 174.061 174.600 -0.570 0.000 1.131 3 S CA -0.611 57.276 58.200 -0.521 0.000 0.997 3 S CB 1.523 64.481 63.200 -0.405 0.000 1.111 3 S HN 0.315 nan 8.310 nan 0.000 0.552 4 V N -0.731 119.068 119.914 -0.191 0.000 2.962 4 V HA 0.907 5.027 4.120 0.000 0.000 0.313 4 V C -0.397 175.808 176.094 0.186 0.000 1.099 4 V CA -0.554 61.762 62.300 0.028 0.000 0.971 4 V CB 1.523 33.353 31.823 0.012 0.000 1.028 4 V HN 0.728 nan 8.190 nan 0.000 0.430 5 T N 1.181 115.850 114.554 0.192 0.000 2.916 5 T HA 0.619 4.969 4.350 0.000 0.000 0.305 5 T C -1.371 173.373 174.700 0.072 0.000 1.119 5 T CA -0.274 61.903 62.100 0.128 0.000 1.008 5 T CB 2.028 70.954 68.868 0.097 0.000 1.129 5 T HN 0.893 nan 8.240 nan 0.000 0.480 6 V N 3.069 123.023 119.914 0.066 0.000 2.713 6 V HA 0.903 5.023 4.120 0.000 0.000 0.307 6 V C -0.155 176.000 176.094 0.101 0.000 1.052 6 V CA 0.245 62.597 62.300 0.087 0.000 0.967 6 V CB 1.989 33.861 31.823 0.081 0.000 1.019 6 V HN 1.073 nan 8.190 nan 0.000 0.459 7 S N 1.286 117.082 115.700 0.160 0.000 2.843 7 S HA 0.317 4.787 4.470 0.000 0.000 0.301 7 S C 0.093 174.861 174.600 0.280 0.000 1.206 7 S CA 0.021 58.349 58.200 0.214 0.000 0.875 7 S CB 1.209 64.574 63.200 0.276 0.000 1.248 7 S HN 0.969 nan 8.310 nan 0.000 0.555 8 H N 0.174 119.324 119.070 0.134 0.000 2.575 8 H HA 0.696 5.252 4.556 0.000 0.000 0.267 8 H C -0.040 175.141 175.328 -0.245 0.000 0.966 8 H CA 0.947 57.043 56.048 0.080 0.000 1.165 8 H CB 0.122 29.888 29.762 0.006 0.000 1.433 8 H HN 0.825 nan 8.280 nan 0.000 0.544 9 A N 0.112 122.878 122.820 -0.090 0.000 2.506 9 A HA 0.014 4.334 4.320 0.000 0.000 0.468 9 A C -2.427 175.101 177.584 -0.092 0.000 0.618 9 A CA -0.381 51.246 52.037 -0.684 0.000 0.468 9 A CB -0.477 16.495 19.000 -3.379 0.000 2.447 9 A HN 0.146 nan 8.150 nan 0.000 0.425 10 P HA 0.227 nan 4.420 nan 0.000 0.247 10 P C 0.414 177.718 177.300 0.008 0.000 1.225 10 P CA 1.678 64.674 63.100 -0.175 0.000 0.768 10 P CB -0.422 31.271 31.700 -0.011 0.000 1.020 11 Y N -3.780 116.611 120.300 0.152 0.000 3.289 11 Y HA -0.192 4.358 4.550 0.000 0.000 0.420 11 Y C 0.432 176.376 175.900 0.074 0.000 1.397 11 Y CA 1.195 59.351 58.100 0.093 0.000 1.969 11 Y CB -2.314 36.165 38.460 0.032 0.000 0.897 11 Y HN -0.034 nan 8.280 nan 0.000 0.437 12 T N 2.011 116.686 114.554 0.203 0.000 2.916 12 T HA 0.772 5.122 4.350 0.000 0.000 0.298 12 T C -0.534 174.212 174.700 0.078 0.000 1.031 12 T CA -0.450 61.723 62.100 0.122 0.000 0.993 12 T CB 1.914 70.848 68.868 0.110 0.000 1.045 12 T HN 0.105 nan 8.240 nan 0.000 0.454 13 I N 2.626 123.216 120.570 0.033 0.000 2.411 13 I HA 0.306 4.476 4.170 0.000 0.000 0.284 13 I C 0.170 176.358 176.117 0.118 0.000 1.012 13 I CA -0.679 60.622 61.300 0.001 0.000 1.119 13 I CB 1.768 39.608 38.000 -0.267 0.000 1.261 13 I HN 0.484 nan 8.210 nan 0.000 0.448 14 T N 6.003 120.622 114.554 0.108 0.000 2.817 14 T HA 0.478 4.828 4.350 0.000 0.000 0.293 14 T C -0.782 174.006 174.700 0.146 0.000 0.964 14 T CA -0.066 62.080 62.100 0.077 0.000 1.085 14 T CB 0.446 69.334 68.868 0.032 0.000 0.921 14 T HN 0.477 nan 8.240 nan 0.000 0.502 15 Y N 0.143 120.462 120.300 0.033 0.000 2.562 15 Y HA 0.615 5.165 4.550 0.000 0.000 0.345 15 Y C -0.476 175.531 175.900 0.179 0.000 1.045 15 Y CA -1.638 56.506 58.100 0.074 0.000 1.028 15 Y CB 0.675 39.155 38.460 0.033 0.000 1.297 15 Y HN 0.681 nan 8.280 nan 0.000 0.463 16 H N 2.181 121.454 119.070 0.338 0.000 2.707 16 H HA 0.215 4.771 4.556 0.000 0.000 0.359 16 H C 0.966 176.544 175.328 0.416 0.000 1.113 16 H CA 0.499 56.727 56.048 0.299 0.000 1.422 16 H CB 0.972 30.947 29.762 0.356 0.000 1.443 16 H HN 0.908 nan 8.280 nan 0.000 0.591 17 N N 2.391 121.074 118.700 -0.027 0.000 2.443 17 N HA -0.179 4.561 4.740 0.000 0.000 0.184 17 N C 0.341 176.048 175.510 0.328 0.000 1.037 17 N CA 0.687 53.840 53.050 0.172 0.000 0.896 17 N CB 0.149 38.623 38.487 -0.021 0.000 0.959 17 N HN 0.676 nan 8.380 nan 0.000 0.442 18 D N -0.543 120.135 120.400 0.463 0.000 2.263 18 D HA -0.148 4.492 4.640 0.000 0.000 0.208 18 D C 0.956 177.348 176.300 0.155 0.000 0.971 18 D CA 0.841 54.955 54.000 0.189 0.000 0.867 18 D CB -0.266 40.470 40.800 -0.106 0.000 0.929 18 D HN 0.450 nan 8.370 nan 0.000 0.492 19 W N 0.786 122.279 121.300 0.322 0.000 3.003 19 W HA 0.082 4.742 4.660 -0.000 0.000 0.257 19 W C 2.145 178.605 176.519 -0.097 0.000 1.308 19 W CA -0.260 57.167 57.345 0.138 0.000 1.529 19 W CB 0.042 29.582 29.460 0.132 0.000 1.115 19 W HN -0.081 nan 8.180 nan 0.000 0.659 20 E N 1.904 122.253 120.200 0.249 0.000 2.108 20 E HA -0.243 4.107 4.350 0.000 0.000 0.203 20 E C -0.598 175.986 176.600 -0.026 0.000 1.022 20 E CA 2.027 58.494 56.400 0.111 0.000 0.823 20 E CB -1.455 28.388 29.700 0.239 0.000 0.744 20 E HN 0.039 nan 8.360 nan 0.000 0.456 21 P HA -0.078 nan 4.420 nan 0.000 0.228 21 P C 0.921 178.147 177.300 -0.123 0.000 1.151 21 P CA 0.751 63.828 63.100 -0.039 0.000 0.770 21 P CB 0.197 31.925 31.700 0.047 0.000 0.786 22 V N -1.889 117.891 119.914 -0.223 0.000 3.621 22 V HA 0.032 4.152 4.120 0.000 0.000 0.263 22 V C 1.875 177.877 176.094 -0.154 0.000 1.272 22 V CA 0.588 62.776 62.300 -0.187 0.000 1.080 22 V CB -0.491 31.169 31.823 -0.271 0.000 0.816 22 V HN 0.007 nan 8.190 nan 0.000 0.451 23 M N -0.364 119.102 119.600 -0.222 0.000 2.213 23 M HA -0.105 4.375 4.480 0.000 0.000 0.263 23 M C 2.373 178.546 176.300 -0.211 0.000 1.062 23 M CA 1.575 56.692 55.300 -0.305 0.000 1.105 23 M CB -1.417 30.831 32.600 -0.587 0.000 1.385 23 M HN 0.390 nan 8.290 nan 0.000 0.417 24 S N 0.168 115.771 115.700 -0.162 0.000 2.355 24 S HA -0.165 4.305 4.470 0.000 0.000 0.222 24 S C 1.884 176.376 174.600 -0.181 0.000 1.031 24 S CA 1.286 59.406 58.200 -0.134 0.000 0.993 24 S CB 0.023 63.164 63.200 -0.098 0.000 0.859 24 S HN 0.561 nan 8.310 nan 0.000 0.453 25 Q N 0.163 119.826 119.800 -0.228 0.000 2.119 25 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 25 Q C 2.200 177.951 176.000 -0.415 0.000 0.972 25 Q CA 1.411 56.956 55.803 -0.430 0.000 0.847 25 Q CB -0.335 28.171 28.738 -0.386 0.000 0.903 25 Q HN 0.487 nan 8.270 nan 0.000 0.433 26 L N 0.203 121.337 121.223 -0.149 0.000 2.012 26 L HA -0.163 4.177 4.340 0.000 0.000 0.210 26 L C 2.044 178.932 176.870 0.030 0.000 1.073 26 L CA 1.537 56.387 54.840 0.017 0.000 0.748 26 L CB -0.558 41.481 42.059 -0.032 0.000 0.891 26 L HN -0.002 nan 8.230 nan 0.000 0.431 27 V N 0.052 119.929 119.914 -0.061 0.000 2.261 27 V HA -0.287 3.833 4.120 0.000 0.000 0.246 27 V C 2.596 178.714 176.094 0.041 0.000 1.047 27 V CA 2.097 64.395 62.300 -0.003 0.000 1.015 27 V CB -0.707 31.091 31.823 -0.041 0.000 0.642 27 V HN 0.506 nan 8.190 nan 0.000 0.446 28 E N -0.304 119.860 120.200 -0.060 0.000 2.033 28 E HA -0.249 4.101 4.350 0.000 0.000 0.199 28 E C 2.183 178.836 176.600 0.087 0.000 1.011 28 E CA 1.827 58.193 56.400 -0.057 0.000 0.815 28 E CB -0.314 29.255 29.700 -0.218 0.000 0.755 28 E HN 0.544 nan 8.360 nan 0.000 0.451 29 F N -0.157 119.833 119.950 0.068 0.000 2.134 29 F HA -0.190 4.337 4.527 0.000 0.000 0.299 29 F C 2.361 178.205 175.800 0.073 0.000 1.097 29 F CA 0.828 58.870 58.000 0.070 0.000 1.264 29 F CB -1.173 37.890 39.000 0.105 0.000 1.001 29 F HN 0.119 nan 8.300 nan 0.000 0.479 30 Y N 1.240 121.652 120.300 0.186 0.000 2.200 30 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 30 Y C 2.203 178.114 175.900 0.019 0.000 1.137 30 Y CA 1.422 59.571 58.100 0.082 0.000 1.163 30 Y CB -0.663 37.876 38.460 0.132 0.000 0.988 30 Y HN -0.063 nan 8.280 nan 0.000 0.518 31 N N 0.734 119.458 118.700 0.040 0.000 2.205 31 N HA -0.189 4.551 4.740 0.000 0.000 0.186 31 N C 1.566 177.004 175.510 -0.121 0.000 1.015 31 N CA 1.732 54.745 53.050 -0.062 0.000 0.862 31 N CB -0.388 38.115 38.487 0.028 0.000 0.986 31 N HN 0.738 nan 8.380 nan 0.000 0.429 32 E N -0.562 119.614 120.200 -0.040 0.000 2.358 32 E HA 0.001 4.351 4.350 0.000 0.000 0.195 32 E C 1.371 177.934 176.600 -0.061 0.000 1.010 32 E CA 0.576 56.966 56.400 -0.017 0.000 0.856 32 E CB 0.047 29.782 29.700 0.059 0.000 0.795 32 E HN 0.051 nan 8.360 nan 0.000 0.504 33 V N 0.162 119.959 119.914 -0.195 0.000 3.484 33 V HA 0.210 4.330 4.120 0.000 0.000 0.252 33 V C 2.040 177.834 176.094 -0.500 0.000 1.282 33 V CA 0.851 62.991 62.300 -0.268 0.000 1.104 33 V CB 0.692 32.370 31.823 -0.242 0.000 0.868 33 V HN 0.362 nan 8.190 nan 0.000 0.457 34 A N 1.020 123.401 122.820 -0.732 0.000 1.873 34 A HA -0.249 4.071 4.320 0.000 0.000 0.218 34 A C 2.481 179.758 177.584 -0.511 0.000 1.193 34 A CA 2.773 54.328 52.037 -0.804 0.000 0.629 34 A CB -1.032 17.310 19.000 -1.097 0.000 0.826 34 A HN 0.785 nan 8.150 nan 0.000 0.447 35 S N -1.778 113.592 115.700 -0.549 0.000 2.392 35 S HA -0.251 4.219 4.470 0.000 0.000 0.232 35 S C 1.853 176.187 174.600 -0.444 0.000 1.041 35 S CA 1.397 59.299 58.200 -0.497 0.000 1.026 35 S CB -0.709 62.119 63.200 -0.619 0.000 0.845 35 S HN 0.694 nan 8.310 nan 0.000 0.465 36 W N 2.267 123.258 121.300 -0.515 0.000 2.441 36 W HA 0.115 4.775 4.660 0.000 0.000 0.302 36 W C 2.326 178.340 176.519 -0.842 0.000 1.191 36 W CA 1.004 57.970 57.345 -0.632 0.000 1.327 36 W CB -0.697 28.341 29.460 -0.704 0.000 1.128 36 W HN 0.488 nan 8.180 nan 0.000 0.522 37 L N -1.191 119.517 121.223 -0.859 0.000 2.201 37 L HA -0.057 4.283 4.340 0.000 0.000 0.212 37 L C 1.751 178.431 176.870 -0.318 0.000 1.105 37 L CA 1.543 55.860 54.840 -0.871 0.000 0.775 37 L CB -1.656 39.783 42.059 -1.032 0.000 0.913 37 L HN -0.241 nan 8.230 nan 0.000 0.440 38 L N 0.046 121.150 121.223 -0.198 0.000 2.622 38 L HA 0.058 4.398 4.340 0.000 0.000 0.233 38 L C 2.418 179.282 176.870 -0.011 0.000 1.156 38 L CA 1.072 55.900 54.840 -0.020 0.000 0.866 38 L CB -1.112 40.936 42.059 -0.019 0.000 0.980 38 L HN 0.338 nan 8.230 nan 0.000 0.448 39 R N -0.682 119.788 120.500 -0.049 0.000 2.189 39 R HA -0.019 4.321 4.340 0.000 0.000 0.218 39 R C 0.032 176.364 176.300 0.052 0.000 1.074 39 R CA 0.435 56.527 56.100 -0.013 0.000 0.991 39 R CB -0.101 30.182 30.300 -0.030 0.000 0.883 39 R HN 0.286 nan 8.270 nan 0.000 0.457 40 D N 1.185 121.652 120.400 0.112 0.000 2.175 40 D HA 0.083 4.723 4.640 0.000 0.000 0.248 40 D C -0.331 176.062 176.300 0.154 0.000 1.047 40 D CA -0.288 53.807 54.000 0.159 0.000 0.883 40 D CB 0.983 41.950 40.800 0.277 0.000 1.180 40 D HN 0.016 nan 8.370 nan 0.000 0.438 41 E N 0.454 120.719 120.200 0.109 0.000 2.452 41 E HA 0.128 4.478 4.350 0.000 0.000 0.261 41 E C -0.033 176.646 176.600 0.132 0.000 0.987 41 E CA 0.402 56.863 56.400 0.101 0.000 0.926 41 E CB 0.567 30.305 29.700 0.063 0.000 0.934 41 E HN 0.428 nan 8.360 nan 0.000 0.452 42 T N -0.389 114.262 114.554 0.162 0.000 2.907 42 T HA 0.416 4.766 4.350 0.000 0.000 0.292 42 T C -0.333 174.462 174.700 0.158 0.000 1.043 42 T CA -0.979 61.249 62.100 0.213 0.000 1.003 42 T CB 1.839 70.979 68.868 0.454 0.000 1.084 42 T HN 0.202 nan 8.240 nan 0.000 0.483 43 S N 3.074 118.848 115.700 0.122 0.000 2.433 43 S HA 0.630 5.100 4.470 0.000 0.000 0.310 43 S C -2.452 172.218 174.600 0.116 0.000 1.097 43 S CA -1.664 56.596 58.200 0.101 0.000 1.103 43 S CB 0.606 63.840 63.200 0.056 0.000 0.992 43 S HN 0.666 nan 8.310 nan 0.000 0.469 44 P HA 0.341 nan 4.420 nan 0.000 0.293 44 P C -0.217 177.195 177.300 0.186 0.000 1.304 44 P CA -0.748 62.438 63.100 0.143 0.000 0.767 44 P CB 0.406 32.161 31.700 0.093 0.000 1.247 45 I N 0.947 121.536 120.570 0.032 0.000 2.815 45 I HA -0.061 4.109 4.170 0.000 0.000 0.291 45 I C -1.221 174.629 176.117 -0.444 0.000 1.209 45 I CA -0.955 60.283 61.300 -0.103 0.000 1.431 45 I CB -0.468 37.488 38.000 -0.073 0.000 1.351 45 I HN 0.351 nan 8.210 nan 0.000 0.585 46 P HA -0.182 nan 4.420 nan 0.000 0.216 46 P C 0.827 177.684 177.300 -0.739 0.000 1.150 46 P CA 1.261 63.467 63.100 -1.489 0.000 0.843 46 P CB 0.109 31.373 31.700 -0.728 0.000 0.787 47 D N -1.075 119.126 120.400 -0.331 0.000 2.309 47 D HA -0.115 4.525 4.640 0.000 0.000 0.212 47 D C 1.412 177.665 176.300 -0.078 0.000 0.968 47 D CA 1.000 54.925 54.000 -0.126 0.000 0.882 47 D CB -0.097 40.669 40.800 -0.057 0.000 0.918 47 D HN 0.188 nan 8.370 nan 0.000 0.503 48 K N -0.548 119.777 120.400 -0.124 0.000 2.355 48 K HA 0.080 4.400 4.320 0.000 0.000 0.198 48 K C 1.496 178.100 176.600 0.007 0.000 1.039 48 K CA -0.274 55.994 56.287 -0.031 0.000 1.075 48 K CB 0.066 32.558 32.500 -0.013 0.000 0.870 48 K HN 0.054 nan 8.250 nan 0.000 0.540 49 F N 0.948 120.768 119.950 -0.218 0.000 2.085 49 F HA -0.200 4.327 4.527 0.000 0.000 0.299 49 F C 1.534 176.913 175.800 -0.702 0.000 1.096 49 F CA 1.403 59.070 58.000 -0.554 0.000 1.227 49 F CB -0.742 37.770 39.000 -0.813 0.000 0.983 49 F HN -0.062 nan 8.300 nan 0.000 0.482 50 F N -0.745 119.243 119.950 0.064 0.000 2.654 50 F HA 0.243 4.770 4.527 0.000 0.000 0.303 50 F C 1.913 177.675 175.800 -0.064 0.000 1.099 50 F CA -0.379 57.586 58.000 -0.059 0.000 1.270 50 F CB -0.959 38.006 39.000 -0.059 0.000 1.024 50 F HN -0.100 nan 8.300 nan 0.000 0.548 51 I N -1.471 119.147 120.570 0.081 0.000 2.423 51 I HA -0.249 3.921 4.170 0.000 0.000 0.254 51 I C 2.215 178.374 176.117 0.069 0.000 1.151 51 I CA 1.458 62.801 61.300 0.072 0.000 1.421 51 I CB -0.388 37.642 38.000 0.051 0.000 1.079 51 I HN 0.069 nan 8.210 nan 0.000 0.431 52 Q N 1.381 121.207 119.800 0.043 0.000 2.437 52 Q HA 0.056 4.396 4.340 0.000 0.000 0.210 52 Q C 1.842 177.923 176.000 0.136 0.000 0.972 52 Q CA 1.097 56.975 55.803 0.125 0.000 0.903 52 Q CB -0.340 28.473 28.738 0.126 0.000 0.967 52 Q HN 0.692 nan 8.270 nan 0.000 0.486 53 L N -0.480 120.698 121.223 -0.074 0.000 2.610 53 L HA -0.021 4.319 4.340 0.000 0.000 0.232 53 L C 1.580 178.452 176.870 0.003 0.000 1.149 53 L CA 0.564 55.117 54.840 -0.479 0.000 0.872 53 L CB -0.174 41.525 42.059 -0.599 0.000 0.992 53 L HN 0.126 nan 8.230 nan 0.000 0.447 54 K N -0.434 120.055 120.400 0.149 0.000 2.366 54 K HA -0.001 4.319 4.320 0.000 0.000 0.198 54 K C 0.594 177.365 176.600 0.285 0.000 1.044 54 K CA 0.211 56.635 56.287 0.229 0.000 0.973 54 K CB 0.199 32.790 32.500 0.152 0.000 0.767 54 K HN 0.248 nan 8.250 nan 0.000 0.475 55 Q N 1.663 121.638 119.800 0.290 0.000 2.304 55 Q HA 0.142 4.483 4.340 0.000 0.000 0.260 55 Q C -2.323 173.730 176.000 0.088 0.000 0.965 55 Q CA -1.916 54.008 55.803 0.201 0.000 0.898 55 Q CB 0.887 29.765 28.738 0.233 0.000 1.196 55 Q HN 0.083 nan 8.270 nan 0.000 0.402 56 P HA 0.067 nan 4.420 nan 0.000 0.272 56 P C 0.105 177.176 177.300 -0.383 0.000 1.230 56 P CA 0.039 62.721 63.100 -0.696 0.000 0.788 56 P CB 0.909 32.210 31.700 -0.665 0.000 0.949 57 L N 0.855 121.769 121.223 -0.515 0.000 2.642 57 L HA 0.237 4.577 4.340 0.000 0.000 0.233 57 L C 2.600 179.185 176.870 -0.474 0.000 1.077 57 L CA 0.197 54.656 54.840 -0.634 0.000 0.879 57 L CB -0.172 41.142 42.059 -1.242 0.000 1.151 57 L HN 0.254 nan 8.230 nan 0.000 0.495 58 R N 1.291 121.600 120.500 -0.318 0.000 2.120 58 R HA -0.124 4.216 4.340 0.000 0.000 0.234 58 R C 1.261 177.521 176.300 -0.067 0.000 1.123 58 R CA 1.596 57.646 56.100 -0.083 0.000 0.975 58 R CB -0.201 30.083 30.300 -0.028 0.000 0.866 58 R HN 0.449 nan 8.270 nan 0.000 0.446 59 N N 0.496 119.135 118.700 -0.103 0.000 2.313 59 N HA -0.020 4.720 4.740 0.000 0.000 0.207 59 N C -0.668 174.792 175.510 -0.083 0.000 1.141 59 N CA 0.220 53.224 53.050 -0.077 0.000 0.830 59 N CB 0.419 38.865 38.487 -0.069 0.000 1.008 59 N HN -0.170 nan 8.380 nan 0.000 0.481 60 K N 1.065 121.407 120.400 -0.096 0.000 2.206 60 K HA 0.286 4.606 4.320 0.000 0.000 0.264 60 K C 0.924 177.485 176.600 -0.064 0.000 0.967 60 K CA -0.350 55.885 56.287 -0.086 0.000 0.844 60 K CB 2.148 34.583 32.500 -0.109 0.000 1.099 60 K HN 0.378 nan 8.250 nan 0.000 0.441 61 R N -0.153 120.311 120.500 -0.060 0.000 2.487 61 R HA 0.250 4.590 4.340 0.000 0.000 0.272 61 R C -0.157 176.126 176.300 -0.029 0.000 0.928 61 R CA -0.218 55.854 56.100 -0.047 0.000 1.077 61 R CB 0.542 30.809 30.300 -0.054 0.000 1.265 61 R HN 0.132 nan 8.270 nan 0.000 0.537 62 V N 1.607 121.509 119.914 -0.021 0.000 2.686 62 V HA 0.298 4.418 4.120 0.000 0.000 0.306 62 V C -0.927 175.199 176.094 0.053 0.000 1.065 62 V CA -1.160 61.161 62.300 0.035 0.000 0.894 62 V CB 1.991 33.855 31.823 0.069 0.000 1.004 62 V HN 0.307 nan 8.190 nan 0.000 0.424 63 C N 5.998 125.339 119.300 0.069 0.000 2.303 63 C HA 0.783 5.243 4.460 0.000 0.000 0.326 63 C C -0.132 174.926 174.990 0.114 0.000 1.285 63 C CA -0.218 58.850 59.018 0.083 0.000 1.675 63 C CB 0.374 28.134 27.740 0.032 0.000 2.289 63 C HN 0.708 nan 8.230 nan 0.000 0.512 64 V N 6.493 126.477 119.914 0.116 0.000 2.350 64 V HA 0.408 4.528 4.120 0.000 0.000 0.276 64 V C 0.225 176.363 176.094 0.073 0.000 1.028 64 V CA -0.338 61.952 62.300 -0.017 0.000 0.860 64 V CB 0.935 32.678 31.823 -0.133 0.000 0.990 64 V HN 1.012 nan 8.190 nan 0.000 0.453 65 C N 5.006 124.298 119.300 -0.013 0.000 2.340 65 C HA 0.891 5.351 4.460 0.000 0.000 0.323 65 C C 0.715 175.789 174.990 0.139 0.000 1.260 65 C CA -0.129 58.980 59.018 0.152 0.000 1.464 65 C CB 0.052 27.817 27.740 0.042 0.000 2.156 65 C HN 1.034 nan 8.230 nan 0.000 0.476 66 G N 3.794 112.792 108.800 0.329 0.000 2.509 66 G HA2 0.505 4.465 3.960 0.000 0.000 0.328 66 G HA3 0.505 4.465 3.960 0.000 0.000 0.328 66 G C 0.429 175.496 174.900 0.277 0.000 1.194 66 G CA -0.513 44.746 45.100 0.266 0.000 0.967 66 G HN 0.741 nan 8.290 nan 0.000 0.488 67 I N -0.348 120.294 120.570 0.119 0.000 2.286 67 I HA 0.113 4.283 4.170 0.000 0.000 0.245 67 I C 0.621 176.663 176.117 -0.125 0.000 1.104 67 I CA 1.489 62.697 61.300 -0.153 0.000 1.397 67 I CB -0.145 37.661 38.000 -0.323 0.000 1.072 67 I HN 0.684 nan 8.210 nan 0.000 0.417 68 D N -2.252 118.068 120.400 -0.135 0.000 2.692 68 D HA 0.359 4.999 4.640 0.000 0.000 0.303 68 D C -2.953 173.169 176.300 -0.297 0.000 1.278 68 D CA -1.699 52.205 54.000 -0.159 0.000 0.852 68 D CB 0.291 41.104 40.800 0.022 0.000 1.375 68 D HN -0.239 nan 8.370 nan 0.000 0.453 69 P HA 0.162 nan 4.420 nan 0.000 0.273 69 P C -0.521 176.626 177.300 -0.254 0.000 1.250 69 P CA -0.100 62.804 63.100 -0.327 0.000 0.793 69 P CB 0.018 31.594 31.700 -0.205 0.000 1.011 70 Y N 1.012 121.233 120.300 -0.131 0.000 2.712 70 Y HA -0.020 4.530 4.550 0.000 0.000 0.333 70 Y C -0.735 175.129 175.900 -0.060 0.000 1.225 70 Y CA -0.948 57.104 58.100 -0.081 0.000 1.499 70 Y CB -0.931 37.493 38.460 -0.061 0.000 1.288 70 Y HN 0.441 nan 8.280 nan 0.000 0.575 71 P HA -0.157 nan 4.420 nan 0.000 0.219 71 P C -0.409 176.916 177.300 0.042 0.000 1.146 71 P CA 1.584 64.708 63.100 0.039 0.000 0.808 71 P CB 0.464 32.180 31.700 0.026 0.000 0.779 72 K N -0.996 119.443 120.400 0.064 0.000 2.482 72 K HA 0.227 4.547 4.320 0.000 0.000 0.257 72 K C -0.237 176.394 176.600 0.052 0.000 0.969 72 K CA -0.774 55.539 56.287 0.043 0.000 0.842 72 K CB 1.765 34.275 32.500 0.017 0.000 1.359 72 K HN -0.249 nan 8.250 nan 0.000 0.441 73 D N -0.260 120.163 120.400 0.039 0.000 3.076 73 D HA -0.136 4.504 4.640 0.000 0.000 0.218 73 D C 0.242 176.586 176.300 0.073 0.000 1.156 73 D CA 1.233 55.251 54.000 0.030 0.000 0.921 73 D CB -1.486 39.302 40.800 -0.019 0.000 1.113 73 D HN 0.849 nan 8.370 nan 0.000 0.418 74 G N 0.579 109.445 108.800 0.110 0.000 2.391 74 G HA2 0.202 4.162 3.960 0.000 0.000 0.234 74 G HA3 0.202 4.162 3.960 0.000 0.000 0.234 74 G C 1.213 176.158 174.900 0.075 0.000 1.284 74 G CA 0.823 45.993 45.100 0.117 0.000 0.873 74 G HN 0.265 nan 8.290 nan 0.000 0.549 75 T N -1.521 113.076 114.554 0.071 0.000 3.001 75 T HA 0.404 4.754 4.350 0.000 0.000 0.251 75 T C 1.815 176.529 174.700 0.024 0.000 1.040 75 T CA 0.829 62.959 62.100 0.050 0.000 0.985 75 T CB 0.487 69.395 68.868 0.067 0.000 1.011 75 T HN 2.041 nan 8.240 nan 0.000 0.509 76 G N 1.020 109.817 108.800 -0.005 0.000 2.258 76 G HA2 -0.229 3.731 3.960 0.000 0.000 0.233 76 G HA3 -0.229 3.731 3.960 0.000 0.000 0.233 76 G C 0.015 174.879 174.900 -0.060 0.000 1.006 76 G CA -0.091 44.982 45.100 -0.046 0.000 0.620 76 G HN 0.741 nan 8.290 nan 0.000 0.511 77 V N 1.937 121.848 119.914 -0.006 0.000 2.370 77 V HA 0.393 4.513 4.120 0.000 0.000 0.279 77 V C -0.587 175.519 176.094 0.021 0.000 1.029 77 V CA -0.806 61.509 62.300 0.025 0.000 0.870 77 V CB 1.702 33.571 31.823 0.076 0.000 0.984 77 V HN 0.043 nan 8.190 nan 0.000 0.451 78 P HA -0.029 nan 4.420 nan 0.000 0.215 78 P C 0.805 177.914 177.300 -0.318 0.000 1.157 78 P CA 1.412 64.394 63.100 -0.197 0.000 0.863 78 P CB 0.112 31.761 31.700 -0.085 0.000 0.787 79 F N -1.242 118.697 119.950 -0.019 0.000 2.647 79 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 79 F C 0.913 176.887 175.800 0.291 0.000 1.106 79 F CA -0.394 57.642 58.000 0.060 0.000 1.313 79 F CB -0.159 38.885 39.000 0.074 0.000 1.007 79 F HN -0.157 nan 8.300 nan 0.000 0.536 80 E N 1.133 121.564 120.200 0.385 0.000 2.223 80 E HA 0.187 4.537 4.350 0.000 0.000 0.282 80 E C -0.367 176.411 176.600 0.298 0.000 1.046 80 E CA -0.108 56.476 56.400 0.307 0.000 0.857 80 E CB 0.812 30.624 29.700 0.187 0.000 1.055 80 E HN 0.011 nan 8.360 nan 0.000 0.409 81 S N 5.487 121.316 115.700 0.215 0.000 2.542 81 S HA 0.319 4.789 4.470 0.000 0.000 0.245 81 S C -2.031 172.652 174.600 0.138 0.000 1.325 81 S CA -1.600 56.648 58.200 0.080 0.000 1.176 81 S CB 1.001 64.178 63.200 -0.038 0.000 1.045 81 S HN 0.425 nan 8.310 nan 0.000 0.481 82 P HA -0.120 nan 4.420 nan 0.000 0.216 82 P C 0.967 178.334 177.300 0.112 0.000 1.150 82 P CA 1.093 64.250 63.100 0.095 0.000 0.843 82 P CB 0.020 31.759 31.700 0.065 0.000 0.787 83 N N -1.565 117.197 118.700 0.103 0.000 2.336 83 N HA -0.059 4.681 4.740 0.000 0.000 0.189 83 N C 0.244 175.881 175.510 0.210 0.000 1.113 83 N CA -0.415 52.705 53.050 0.117 0.000 0.858 83 N CB -1.055 37.468 38.487 0.062 0.000 0.970 83 N HN -0.030 nan 8.380 nan 0.000 0.471 84 F N 0.267 120.232 119.950 0.024 0.000 2.983 84 F HA -0.253 4.274 4.527 0.000 0.000 0.288 84 F C 0.681 176.492 175.800 0.019 0.000 0.980 84 F CA 0.673 58.700 58.000 0.046 0.000 0.965 84 F CB -1.766 37.291 39.000 0.095 0.000 0.967 84 F HN 0.215 nan 8.300 nan 0.000 0.800 85 T N -0.345 114.122 114.554 -0.144 0.000 2.969 85 T HA 0.132 4.482 4.350 0.000 0.000 0.250 85 T C 0.738 175.288 174.700 -0.251 0.000 1.021 85 T CA 0.185 62.173 62.100 -0.187 0.000 1.003 85 T CB 0.083 68.889 68.868 -0.103 0.000 1.040 85 T HN 0.055 nan 8.240 nan 0.000 0.492 86 K N 2.783 122.997 120.400 -0.311 0.000 2.322 86 K HA 0.230 4.550 4.320 0.000 0.000 0.283 86 K C 1.083 177.574 176.600 -0.182 0.000 1.042 86 K CA -0.115 55.978 56.287 -0.322 0.000 0.958 86 K CB 1.007 33.069 32.500 -0.732 0.000 0.984 86 K HN 0.303 nan 8.250 nan 0.000 0.473 87 K N 1.149 121.499 120.400 -0.083 0.000 2.074 87 K HA -0.151 4.169 4.320 0.000 0.000 0.209 87 K C 1.847 178.460 176.600 0.021 0.000 1.048 87 K CA 1.474 57.741 56.287 -0.034 0.000 0.926 87 K CB 0.005 32.515 32.500 0.017 0.000 0.713 87 K HN 0.394 nan 8.250 nan 0.000 0.444 88 S N 1.287 117.059 115.700 0.119 0.000 2.356 88 S HA -0.140 4.330 4.470 0.000 0.000 0.223 88 S C 1.964 176.662 174.600 0.163 0.000 1.032 88 S CA 1.046 59.328 58.200 0.136 0.000 1.005 88 S CB -0.174 63.156 63.200 0.216 0.000 0.867 88 S HN 0.191 nan 8.310 nan 0.000 0.449 89 I N 1.562 122.273 120.570 0.234 0.000 2.439 89 I HA -0.036 4.134 4.170 0.000 0.000 0.251 89 I C 1.856 178.089 176.117 0.193 0.000 1.139 89 I CA 1.243 62.708 61.300 0.275 0.000 1.438 89 I CB -0.194 38.045 38.000 0.399 0.000 1.085 89 I HN 0.085 nan 8.210 nan 0.000 0.427 90 K N 0.102 120.475 120.400 -0.045 0.000 2.097 90 K HA -0.131 4.189 4.320 0.000 0.000 0.205 90 K C 1.914 178.553 176.600 0.066 0.000 1.050 90 K CA 1.199 57.413 56.287 -0.122 0.000 0.938 90 K CB -0.116 32.175 32.500 -0.348 0.000 0.718 90 K HN 0.281 nan 8.250 nan 0.000 0.442 91 E N 0.804 121.019 120.200 0.025 0.000 2.107 91 E HA -0.092 4.258 4.350 0.000 0.000 0.191 91 E C 2.068 178.657 176.600 -0.018 0.000 0.982 91 E CA 0.804 57.216 56.400 0.020 0.000 0.809 91 E CB -0.065 29.641 29.700 0.010 0.000 0.756 91 E HN 0.335 nan 8.360 nan 0.000 0.459 92 I N 1.288 121.829 120.570 -0.048 0.000 2.226 92 I HA -0.254 3.916 4.170 0.000 0.000 0.245 92 I C 2.511 178.396 176.117 -0.388 0.000 1.100 92 I CA 1.065 62.249 61.300 -0.193 0.000 1.374 92 I CB -0.325 37.568 38.000 -0.178 0.000 1.057 92 I HN -0.008 nan 8.210 nan 0.000 0.413 93 A N 0.099 122.757 122.820 -0.270 0.000 1.908 93 A HA -0.219 4.101 4.320 0.000 0.000 0.218 93 A C 2.484 180.012 177.584 -0.092 0.000 1.181 93 A CA 2.324 54.158 52.037 -0.339 0.000 0.627 93 A CB -0.780 18.335 19.000 0.192 0.000 0.818 93 A HN 0.396 nan 8.150 nan 0.000 0.445 94 S N -0.601 115.157 115.700 0.096 0.000 2.382 94 S HA -0.133 4.337 4.470 0.000 0.000 0.228 94 S C 2.312 176.940 174.600 0.048 0.000 1.027 94 S CA 1.400 59.690 58.200 0.151 0.000 0.991 94 S CB -0.340 62.938 63.200 0.130 0.000 0.823 94 S HN 0.668 nan 8.310 nan 0.000 0.469 95 S N 0.964 116.636 115.700 -0.047 0.000 2.368 95 S HA -0.031 4.439 4.470 0.000 0.000 0.224 95 S C 1.776 176.303 174.600 -0.121 0.000 1.029 95 S CA 0.790 58.941 58.200 -0.083 0.000 0.988 95 S CB -0.297 62.834 63.200 -0.114 0.000 0.838 95 S HN 0.312 nan 8.310 nan 0.000 0.462 96 I N 1.455 121.891 120.570 -0.223 0.000 2.315 96 I HA -0.044 4.126 4.170 0.000 0.000 0.248 96 I C 2.644 178.840 176.117 0.131 0.000 1.117 96 I CA 1.126 62.319 61.300 -0.179 0.000 1.404 96 I CB -1.795 35.897 38.000 -0.514 0.000 1.071 96 I HN 0.361 nan 8.210 nan 0.000 0.419 97 S N 0.889 116.721 115.700 0.220 0.000 2.383 97 S HA -0.193 4.277 4.470 0.000 0.000 0.229 97 S C 2.215 176.905 174.600 0.151 0.000 1.030 97 S CA 1.345 59.703 58.200 0.265 0.000 1.002 97 S CB -0.059 63.327 63.200 0.309 0.000 0.829 97 S HN 0.394 nan 8.310 nan 0.000 0.467 98 R N -0.143 120.413 120.500 0.094 0.000 2.073 98 R HA 0.028 4.368 4.340 0.000 0.000 0.229 98 R C 2.372 178.700 176.300 0.047 0.000 1.120 98 R CA 1.324 57.458 56.100 0.057 0.000 0.967 98 R CB -0.576 29.741 30.300 0.028 0.000 0.862 98 R HN 0.418 nan 8.270 nan 0.000 0.436 99 L N 0.961 122.206 121.223 0.036 0.000 1.994 99 L HA -0.158 4.182 4.340 0.000 0.000 0.208 99 L C 2.262 179.188 176.870 0.093 0.000 1.071 99 L CA 2.462 57.326 54.840 0.040 0.000 0.745 99 L CB -0.844 41.215 42.059 0.001 0.000 0.892 99 L HN 0.246 nan 8.230 nan 0.000 0.431 100 T N -4.065 110.578 114.554 0.149 0.000 3.054 100 T HA 0.279 4.629 4.350 0.000 0.000 0.259 100 T C 1.597 176.378 174.700 0.135 0.000 1.092 100 T CA 0.574 62.784 62.100 0.183 0.000 1.121 100 T CB -0.208 68.844 68.868 0.307 0.000 0.912 100 T HN 0.758 nan 8.240 nan 0.000 0.489 101 G N 0.827 109.695 108.800 0.112 0.000 2.199 101 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 101 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 101 G C 0.169 175.104 174.900 0.059 0.000 0.982 101 G CA -0.034 45.112 45.100 0.076 0.000 0.632 101 G HN 0.737 nan 8.290 nan 0.000 0.529 102 V N 4.381 124.326 119.914 0.051 0.000 2.400 102 V HA 0.312 4.432 4.120 0.000 0.000 0.263 102 V C 1.460 177.516 176.094 -0.062 0.000 1.026 102 V CA 0.173 62.432 62.300 -0.069 0.000 1.077 102 V CB -0.270 31.375 31.823 -0.298 0.000 1.054 102 V HN 0.506 nan 8.190 nan 0.000 0.477 103 I N 1.849 122.427 120.570 0.014 0.000 3.502 103 I HA 0.537 4.707 4.170 0.000 0.000 0.302 103 I C 0.201 176.341 176.117 0.038 0.000 1.170 103 I CA -0.938 60.390 61.300 0.046 0.000 0.953 103 I CB 0.301 38.309 38.000 0.013 0.000 1.475 103 I HN 0.544 nan 8.210 nan 0.000 0.657 104 D N 1.717 122.076 120.400 -0.068 0.000 3.617 104 D HA -0.212 4.428 4.640 0.000 0.000 0.226 104 D C -1.115 175.229 176.300 0.074 0.000 1.125 104 D CA 1.245 55.205 54.000 -0.066 0.000 1.083 104 D CB -1.287 39.512 40.800 -0.002 0.000 0.833 104 D HN 0.690 nan 8.370 nan 0.000 0.399 105 Y N -1.955 118.328 120.300 -0.028 0.000 2.615 105 Y HA 0.648 5.198 4.550 0.000 0.000 0.341 105 Y C 0.592 176.429 175.900 -0.105 0.000 1.089 105 Y CA -1.294 56.740 58.100 -0.109 0.000 1.049 105 Y CB 1.380 39.670 38.460 -0.283 0.000 1.296 105 Y HN -0.120 nan 8.280 nan 0.000 0.470 106 K N 0.970 121.378 120.400 0.014 0.000 2.469 106 K HA 0.583 4.903 4.320 0.000 0.000 0.204 106 K C -0.266 176.159 176.600 -0.291 0.000 1.047 106 K CA 0.182 56.422 56.287 -0.078 0.000 1.072 106 K CB 1.518 34.017 32.500 -0.001 0.000 0.863 106 K HN 1.043 nan 8.250 nan 0.000 0.530 107 G N 0.833 109.349 108.800 -0.473 0.000 2.328 107 G HA2 0.222 4.182 3.960 0.000 0.000 0.299 107 G HA3 0.222 4.182 3.960 0.000 0.000 0.299 107 G C -2.535 172.148 174.900 -0.362 0.000 1.435 107 G CA -0.772 43.831 45.100 -0.828 0.000 0.865 107 G HN 0.036 nan 8.290 nan 0.000 0.601 108 Y N 0.713 120.811 120.300 -0.336 0.000 2.513 108 Y HA 0.725 5.275 4.550 0.000 0.000 0.340 108 Y C -1.143 174.731 175.900 -0.043 0.000 1.055 108 Y CA -1.091 56.882 58.100 -0.212 0.000 1.020 108 Y CB 2.657 40.969 38.460 -0.246 0.000 1.301 108 Y HN 0.700 nan 8.280 nan 0.000 0.453 109 N N 5.116 123.525 118.700 -0.487 0.000 2.533 109 N HA 0.256 4.996 4.740 0.000 0.000 0.289 109 N C -0.577 174.738 175.510 -0.325 0.000 1.103 109 N CA -0.403 52.518 53.050 -0.216 0.000 0.877 109 N CB 1.337 39.754 38.487 -0.116 0.000 1.419 109 N HN 0.859 nan 8.380 nan 0.000 0.517 110 L N 2.061 123.238 121.223 -0.077 0.000 2.456 110 L HA 0.044 4.384 4.340 0.000 0.000 0.224 110 L C 1.349 178.224 176.870 0.008 0.000 1.148 110 L CA 0.577 55.411 54.840 -0.010 0.000 0.825 110 L CB -0.144 41.943 42.059 0.046 0.000 0.937 110 L HN 0.499 nan 8.230 nan 0.000 0.450 111 N N 0.464 119.175 118.700 0.018 0.000 2.398 111 N HA -0.011 4.729 4.740 0.000 0.000 0.188 111 N C 1.089 176.597 175.510 -0.004 0.000 1.122 111 N CA 0.387 53.461 53.050 0.040 0.000 0.866 111 N CB 0.193 38.724 38.487 0.074 0.000 0.970 111 N HN 0.488 nan 8.380 nan 0.000 0.462 112 I N -3.034 117.499 120.570 -0.061 0.000 3.947 112 I HA 0.416 4.586 4.170 0.000 0.000 0.327 112 I C -0.724 175.339 176.117 -0.090 0.000 1.519 112 I CA -0.337 60.922 61.300 -0.068 0.000 1.122 112 I CB 0.180 38.135 38.000 -0.076 0.000 1.146 112 I HN -0.211 nan 8.210 nan 0.000 0.442 113 I N 2.321 122.834 120.570 -0.096 0.000 2.336 113 I HA 0.318 4.488 4.170 0.000 0.000 0.292 113 I C -0.378 175.670 176.117 -0.115 0.000 0.991 113 I CA -0.578 60.650 61.300 -0.121 0.000 1.227 113 I CB 0.923 38.840 38.000 -0.137 0.000 1.366 113 I HN 0.039 nan 8.210 nan 0.000 0.466 114 D N 5.032 125.360 120.400 -0.120 0.000 2.455 114 D HA 0.199 4.839 4.640 0.000 0.000 0.241 114 D C 1.187 177.400 176.300 -0.145 0.000 1.138 114 D CA 1.038 54.973 54.000 -0.108 0.000 0.877 114 D CB 1.276 42.020 40.800 -0.093 0.000 1.187 114 D HN 0.929 nan 8.370 nan 0.000 0.451 115 G N 0.892 109.624 108.800 -0.114 0.000 2.199 115 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 115 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 115 G C 0.213 175.048 174.900 -0.107 0.000 0.982 115 G CA 0.253 45.282 45.100 -0.118 0.000 0.632 115 G HN 0.505 nan 8.290 nan 0.000 0.529 116 V N 1.497 121.352 119.914 -0.098 0.000 2.435 116 V HA 0.700 4.820 4.120 0.000 0.000 0.290 116 V C 0.246 176.353 176.094 0.022 0.000 1.030 116 V CA -0.573 61.703 62.300 -0.039 0.000 0.881 116 V CB 1.972 33.768 31.823 -0.045 0.000 0.983 116 V HN 0.421 nan 8.190 nan 0.000 0.445 117 I N 7.704 128.314 120.570 0.066 0.000 2.382 117 I HA 0.523 4.693 4.170 0.000 0.000 0.285 117 I C -2.344 173.906 176.117 0.222 0.000 1.007 117 I CA -2.381 59.003 61.300 0.140 0.000 1.142 117 I CB 2.424 40.503 38.000 0.131 0.000 1.289 117 I HN 0.468 nan 8.210 nan 0.000 0.453 118 P HA 0.107 nan 4.420 nan 0.000 0.279 118 P C -1.492 176.114 177.300 0.510 0.000 1.239 118 P CA -0.136 63.165 63.100 0.335 0.000 0.789 118 P CB 0.812 32.710 31.700 0.330 0.000 0.933 119 W N 2.790 124.248 121.300 0.264 0.000 3.127 119 W HA 0.262 4.922 4.660 0.000 0.000 0.330 119 W C -1.441 175.141 176.519 0.104 0.000 1.187 119 W CA -0.511 56.932 57.345 0.164 0.000 1.198 119 W CB 2.598 32.153 29.460 0.158 0.000 1.408 119 W HN 0.246 nan 8.180 nan 0.000 0.529 120 N N 4.084 122.375 118.700 -0.682 0.000 2.446 120 N HA 0.069 4.809 4.740 0.000 0.000 0.265 120 N C 0.425 175.587 175.510 -0.580 0.000 0.975 120 N CA -0.272 52.443 53.050 -0.559 0.000 0.928 120 N CB 1.291 39.395 38.487 -0.640 0.000 1.160 120 N HN 0.466 nan 8.380 nan 0.000 0.495 121 Y N 3.378 123.518 120.300 -0.267 0.000 2.053 121 Y HA -0.174 4.376 4.550 0.000 0.000 0.277 121 Y C -0.071 175.610 175.900 -0.366 0.000 1.159 121 Y CA 1.741 59.725 58.100 -0.192 0.000 1.125 121 Y CB -0.108 38.188 38.460 -0.273 0.000 0.969 121 Y HN 0.458 nan 8.280 nan 0.000 0.492 122 Y N -0.095 120.045 120.300 -0.268 0.000 2.308 122 Y HA 0.291 4.841 4.550 -0.000 0.000 0.329 122 Y C 0.464 175.812 175.900 -0.919 0.000 1.111 122 Y CA -0.970 56.807 58.100 -0.539 0.000 1.179 122 Y CB 0.661 38.985 38.460 -0.227 0.000 1.201 122 Y HN -0.071 nan 8.280 nan 0.000 0.483 123 L N 1.743 122.017 121.223 -1.582 0.000 2.607 123 L HA 0.203 4.543 4.340 0.000 0.000 0.228 123 L C 0.336 176.486 176.870 -1.201 0.000 1.123 123 L CA 0.201 54.103 54.840 -1.563 0.000 0.890 123 L CB -0.513 40.336 42.059 -2.017 0.000 1.103 123 L HN 0.635 nan 8.230 nan 0.000 0.468 124 S N -1.554 113.644 115.700 -0.837 0.000 2.565 124 S HA 0.703 5.173 4.470 0.000 0.000 0.269 124 S C -0.670 173.951 174.600 0.034 0.000 1.153 124 S CA -0.853 57.234 58.200 -0.188 0.000 0.835 124 S CB 1.504 64.685 63.200 -0.031 0.000 1.122 124 S HN 0.112 nan 8.310 nan 0.000 0.462 125 C N 0.697 119.972 119.300 -0.042 0.000 2.994 125 C HA 0.822 5.283 4.460 0.000 0.000 0.304 125 C C -0.276 174.488 174.990 -0.378 0.000 1.273 125 C CA -0.952 57.908 59.018 -0.263 0.000 1.537 125 C CB 0.789 28.436 27.740 -0.156 0.000 2.001 125 C HN 1.293 nan 8.230 nan 0.000 0.471 126 K N 1.352 121.364 120.400 -0.648 0.000 2.451 126 K HA 0.266 4.586 4.320 0.000 0.000 0.280 126 K C -0.095 176.442 176.600 -0.105 0.000 1.020 126 K CA -0.317 55.804 56.287 -0.277 0.000 1.008 126 K CB 0.297 32.690 32.500 -0.178 0.000 0.917 126 K HN 0.746 nan 8.250 nan 0.000 0.478 127 L N 5.244 126.455 121.223 -0.021 0.000 2.737 127 L HA -0.044 4.296 4.340 0.000 0.000 0.279 127 L C 1.193 178.058 176.870 -0.009 0.000 1.200 127 L CA 2.361 57.202 54.840 0.002 0.000 0.952 127 L CB -0.275 41.799 42.059 0.025 0.000 1.240 127 L HN 1.009 nan 8.230 nan 0.000 0.486 128 G N 3.087 111.882 108.800 -0.008 0.000 2.176 128 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 128 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 128 G C 0.240 175.129 174.900 -0.019 0.000 0.979 128 G CA 0.311 45.407 45.100 -0.007 0.000 0.641 128 G HN 0.615 nan 8.290 nan 0.000 0.530 129 E N 1.087 121.263 120.200 -0.039 0.000 2.518 129 E HA 0.354 4.704 4.350 0.000 0.000 0.240 129 E C -0.260 176.298 176.600 -0.071 0.000 0.996 129 E CA -0.463 55.906 56.400 -0.052 0.000 0.768 129 E CB 1.008 30.674 29.700 -0.057 0.000 1.329 129 E HN 0.135 nan 8.360 nan 0.000 0.408 130 T N 2.625 117.148 114.554 -0.052 0.000 2.891 130 T HA -0.085 4.265 4.350 0.000 0.000 0.296 130 T C 0.695 175.357 174.700 -0.062 0.000 1.025 130 T CA 0.725 62.792 62.100 -0.054 0.000 1.149 130 T CB 0.088 68.927 68.868 -0.048 0.000 1.007 130 T HN 0.582 nan 8.240 nan 0.000 0.528 131 K N 0.614 120.983 120.400 -0.052 0.000 3.407 131 K HA -0.223 4.097 4.320 0.000 0.000 0.312 131 K C 1.601 178.127 176.600 -0.124 0.000 1.302 131 K CA 0.895 57.147 56.287 -0.058 0.000 0.931 131 K CB -1.876 30.611 32.500 -0.022 0.000 1.257 131 K HN 0.817 nan 8.250 nan 0.000 0.454 132 S N -0.953 114.675 115.700 -0.121 0.000 2.474 132 S HA -0.120 4.350 4.470 0.000 0.000 0.235 132 S C 1.024 175.639 174.600 0.025 0.000 0.997 132 S CA 0.950 59.092 58.200 -0.095 0.000 0.949 132 S CB -0.268 62.853 63.200 -0.131 0.000 0.766 132 S HN 0.557 nan 8.310 nan 0.000 0.517 133 H N -0.122 118.900 119.070 -0.080 0.000 2.528 133 H HA 0.534 5.090 4.556 0.000 0.000 0.282 133 H C 2.002 177.161 175.328 -0.281 0.000 1.097 133 H CA -0.092 55.943 56.048 -0.021 0.000 1.121 133 H CB 0.344 30.257 29.762 0.252 0.000 1.590 133 H HN 0.483 nan 8.280 nan 0.000 0.553 134 A N 1.679 124.185 122.820 -0.524 0.000 1.903 134 A HA -0.220 4.100 4.320 0.000 0.000 0.219 134 A C 2.242 179.513 177.584 -0.522 0.000 1.191 134 A CA 1.891 53.300 52.037 -1.048 0.000 0.638 134 A CB -0.795 17.787 19.000 -0.696 0.000 0.823 134 A HN 0.615 nan 8.150 nan 0.000 0.451 135 I N -4.443 115.839 120.570 -0.481 0.000 2.614 135 I HA -0.179 3.991 4.170 0.000 0.000 0.258 135 I C 2.078 177.871 176.117 -0.540 0.000 1.189 135 I CA 1.492 62.485 61.300 -0.512 0.000 1.462 135 I CB -0.430 37.184 38.000 -0.644 0.000 1.092 135 I HN 0.281 nan 8.210 nan 0.000 0.442 136 Y N -0.060 120.079 120.300 -0.268 0.000 2.301 136 Y HA 0.098 4.648 4.550 0.000 0.000 0.295 136 Y C 1.997 177.659 175.900 -0.396 0.000 1.119 136 Y CA 0.583 58.445 58.100 -0.396 0.000 1.162 136 Y CB -0.846 37.272 38.460 -0.570 0.000 1.046 136 Y HN 0.095 nan 8.280 nan 0.000 0.538 137 W N 0.442 121.731 121.300 -0.018 0.000 2.518 137 W HA -0.036 4.624 4.660 0.000 0.000 0.273 137 W C 1.804 178.344 176.519 0.035 0.000 1.247 137 W CA 0.881 58.247 57.345 0.035 0.000 1.288 137 W CB -0.357 29.159 29.460 0.094 0.000 1.107 137 W HN 0.041 nan 8.180 nan 0.000 0.586 138 D N 1.159 121.681 120.400 0.202 0.000 1.446 138 D HA -0.365 4.275 4.640 0.000 0.000 0.629 138 D C 1.621 177.956 176.300 0.059 0.000 0.638 138 D CA 2.627 56.703 54.000 0.127 0.000 1.738 138 D CB -0.460 40.325 40.800 -0.025 0.000 0.375 138 D HN 0.064 nan 8.370 nan 0.000 0.215 139 K N -0.552 119.773 120.400 -0.126 0.000 2.147 139 K HA -0.018 4.302 4.320 0.000 0.000 0.205 139 K C 2.454 178.982 176.600 -0.120 0.000 1.049 139 K CA 1.092 57.192 56.287 -0.312 0.000 0.936 139 K CB -0.163 31.765 32.500 -0.954 0.000 0.722 139 K HN 0.377 nan 8.250 nan 0.000 0.446 140 I N 0.529 121.137 120.570 0.063 0.000 2.226 140 I HA -0.284 3.886 4.170 0.000 0.000 0.245 140 I C 2.177 178.460 176.117 0.276 0.000 1.100 140 I CA 1.019 62.530 61.300 0.351 0.000 1.374 140 I CB -0.185 38.148 38.000 0.555 0.000 1.057 140 I HN 0.055 nan 8.210 nan 0.000 0.413 141 S N 0.539 116.320 115.700 0.135 0.000 2.359 141 S HA -0.268 4.202 4.470 0.000 0.000 0.224 141 S C 1.999 176.522 174.600 -0.129 0.000 1.035 141 S CA 1.803 59.861 58.200 -0.236 0.000 1.018 141 S CB -0.262 62.462 63.200 -0.793 0.000 0.876 141 S HN 0.377 nan 8.310 nan 0.000 0.448 142 K N 0.930 121.377 120.400 0.079 0.000 2.002 142 K HA -0.104 4.216 4.320 0.000 0.000 0.209 142 K C 2.180 178.924 176.600 0.240 0.000 1.048 142 K CA 1.296 57.737 56.287 0.258 0.000 0.930 142 K CB -0.445 32.191 32.500 0.228 0.000 0.714 142 K HN 0.215 nan 8.250 nan 0.000 0.438 143 L N 1.570 122.937 121.223 0.241 0.000 1.997 143 L HA -0.220 4.120 4.340 0.000 0.000 0.216 143 L C 2.044 179.081 176.870 0.277 0.000 1.074 143 L CA 1.801 56.807 54.840 0.277 0.000 0.763 143 L CB -0.459 41.823 42.059 0.372 0.000 0.890 143 L HN 0.312 nan 8.230 nan 0.000 0.434 144 L N -1.564 119.846 121.223 0.312 0.000 2.056 144 L HA -0.178 4.162 4.340 0.000 0.000 0.207 144 L C 2.489 179.500 176.870 0.236 0.000 1.078 144 L CA 1.050 56.113 54.840 0.373 0.000 0.749 144 L CB -0.644 41.718 42.059 0.505 0.000 0.901 144 L HN 0.367 nan 8.230 nan 0.000 0.433 145 L N -0.368 120.980 121.223 0.208 0.000 2.093 145 L HA -0.197 4.143 4.340 0.000 0.000 0.208 145 L C 2.566 179.488 176.870 0.087 0.000 1.085 145 L CA 1.613 56.510 54.840 0.096 0.000 0.755 145 L CB -0.541 41.712 42.059 0.323 0.000 0.904 145 L HN 0.223 nan 8.230 nan 0.000 0.435 146 Q N -1.260 118.632 119.800 0.154 0.000 2.112 146 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 146 Q C 2.173 178.233 176.000 0.099 0.000 0.987 146 Q CA 2.129 58.005 55.803 0.122 0.000 0.858 146 Q CB -0.288 28.542 28.738 0.153 0.000 0.905 146 Q HN 0.669 nan 8.270 nan 0.000 0.420 147 H N 0.163 119.250 119.070 0.029 0.000 2.357 147 H HA -0.026 4.530 4.556 0.000 0.000 0.301 147 H C 1.802 177.088 175.328 -0.070 0.000 1.082 147 H CA 1.446 57.487 56.048 -0.011 0.000 1.342 147 H CB -0.084 29.689 29.762 0.019 0.000 1.389 147 H HN 0.148 nan 8.280 nan 0.000 0.511 148 I N 0.136 120.603 120.570 -0.173 0.000 2.163 148 I HA -0.273 3.897 4.170 0.000 0.000 0.243 148 I C 2.158 178.182 176.117 -0.154 0.000 1.085 148 I CA 1.872 63.002 61.300 -0.283 0.000 1.347 148 I CB -0.423 37.365 38.000 -0.353 0.000 1.044 148 I HN 0.477 nan 8.210 nan 0.000 0.408 149 T N -2.239 112.256 114.554 -0.100 0.000 3.163 149 T HA -0.037 4.313 4.350 0.000 0.000 0.260 149 T C 1.462 176.102 174.700 -0.100 0.000 1.156 149 T CA 0.499 62.556 62.100 -0.072 0.000 1.072 149 T CB -0.270 68.579 68.868 -0.030 0.000 0.937 149 T HN 0.309 nan 8.240 nan 0.000 0.528 150 K N -0.270 120.033 120.400 -0.163 0.000 2.426 150 K HA 0.138 4.458 4.320 0.000 0.000 0.193 150 K C 1.653 177.982 176.600 -0.452 0.000 1.028 150 K CA 0.303 56.423 56.287 -0.279 0.000 1.047 150 K CB 0.129 32.432 32.500 -0.328 0.000 0.821 150 K HN 0.556 nan 8.250 nan 0.000 0.513 151 H N -0.887 118.036 119.070 -0.244 0.000 2.373 151 H HA 0.054 4.610 4.556 0.000 0.000 0.290 151 H C 0.899 176.130 175.328 -0.160 0.000 0.989 151 H CA 0.337 56.250 56.048 -0.225 0.000 1.250 151 H CB 0.167 29.743 29.762 -0.310 0.000 1.477 151 H HN -0.026 nan 8.280 nan 0.000 0.551 152 V N 0.736 120.636 119.914 -0.023 0.000 3.051 152 V HA 0.124 4.244 4.120 0.000 0.000 0.306 152 V C 0.995 177.066 176.094 -0.038 0.000 1.083 152 V CA 0.064 62.343 62.300 -0.036 0.000 1.104 152 V CB 1.604 33.405 31.823 -0.036 0.000 1.027 152 V HN 0.200 nan 8.190 nan 0.000 0.483 153 S N 1.852 117.536 115.700 -0.027 0.000 2.441 153 S HA 0.236 4.706 4.470 0.000 0.000 0.224 153 S C 0.475 175.070 174.600 -0.009 0.000 1.043 153 S CA 0.431 58.617 58.200 -0.023 0.000 0.948 153 S CB 0.277 63.464 63.200 -0.022 0.000 0.810 153 S HN 0.689 nan 8.310 nan 0.000 0.504 154 V N 2.776 122.694 119.914 0.007 0.000 2.487 154 V HA 0.501 4.621 4.120 0.000 0.000 0.298 154 V C -1.043 175.077 176.094 0.045 0.000 1.028 154 V CA -0.841 61.477 62.300 0.029 0.000 0.860 154 V CB 1.750 33.602 31.823 0.049 0.000 0.991 154 V HN 0.265 nan 8.190 nan 0.000 0.427 155 L N 5.835 127.080 121.223 0.036 0.000 2.265 155 L HA 0.532 4.872 4.340 0.000 0.000 0.289 155 L C -1.110 175.805 176.870 0.076 0.000 1.033 155 L CA -0.251 54.608 54.840 0.033 0.000 0.814 155 L CB 0.857 42.909 42.059 -0.012 0.000 1.203 155 L HN 0.661 nan 8.230 nan 0.000 0.423 156 Y N 5.819 126.077 120.300 -0.070 0.000 2.417 156 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 156 Y C -0.742 175.022 175.900 -0.227 0.000 0.961 156 Y CA -1.609 56.422 58.100 -0.115 0.000 1.215 156 Y CB 0.511 38.943 38.460 -0.047 0.000 1.120 156 Y HN 0.672 nan 8.280 nan 0.000 0.499 157 C N 7.363 126.469 119.300 -0.323 0.000 2.319 157 C HA 0.568 5.028 4.460 0.000 0.000 0.335 157 C C -0.387 174.216 174.990 -0.644 0.000 1.274 157 C CA -0.948 57.582 59.018 -0.814 0.000 1.806 157 C CB 0.021 27.000 27.740 -1.268 0.000 2.329 157 C HN 0.684 nan 8.230 nan 0.000 0.524 158 L N 3.487 124.392 121.223 -0.530 0.000 2.280 158 L HA 0.717 5.057 4.340 0.000 0.000 0.287 158 L C 0.618 177.594 176.870 0.177 0.000 1.023 158 L CA 0.716 55.416 54.840 -0.232 0.000 0.819 158 L CB 0.706 42.615 42.059 -0.250 0.000 1.212 158 L HN 1.050 nan 8.230 nan 0.000 0.420 159 G N 2.571 111.458 108.800 0.146 0.000 3.152 159 G HA2 -0.112 3.848 3.960 0.000 0.000 0.666 159 G HA3 -0.112 3.848 3.960 0.000 0.000 0.666 159 G C 0.264 175.251 174.900 0.146 0.000 1.205 159 G CA -0.520 44.715 45.100 0.225 0.000 1.178 159 G HN 0.568 nan 8.290 nan 0.000 0.510 160 K N 0.977 121.373 120.400 -0.005 0.000 2.026 160 K HA -0.056 4.264 4.320 0.000 0.000 0.208 160 K C 2.736 179.326 176.600 -0.016 0.000 1.048 160 K CA 2.455 58.703 56.287 -0.064 0.000 0.929 160 K CB -0.454 31.938 32.500 -0.179 0.000 0.713 160 K HN 0.801 nan 8.250 nan 0.000 0.439 161 T N -1.010 113.532 114.554 -0.020 0.000 2.978 161 T HA -0.028 4.322 4.350 0.000 0.000 0.262 161 T C 1.376 176.024 174.700 -0.088 0.000 1.063 161 T CA 0.817 62.893 62.100 -0.040 0.000 1.140 161 T CB -0.230 68.618 68.868 -0.034 0.000 0.886 161 T HN -0.045 nan 8.240 nan 0.000 0.470 162 D N 1.204 121.531 120.400 -0.121 0.000 2.117 162 D HA -0.007 4.633 4.640 0.000 0.000 0.197 162 D C 0.326 176.311 176.300 -0.525 0.000 0.987 162 D CA 0.987 54.789 54.000 -0.330 0.000 0.829 162 D CB -0.280 40.285 40.800 -0.392 0.000 0.961 162 D HN 0.499 nan 8.370 nan 0.000 0.460 163 F N 0.179 120.057 119.950 -0.119 0.000 2.942 163 F HA 0.269 4.796 4.527 -0.000 0.000 0.324 163 F C 1.685 177.414 175.800 -0.119 0.000 1.265 163 F CA -0.330 57.578 58.000 -0.154 0.000 1.255 163 F CB 0.531 39.435 39.000 -0.160 0.000 1.048 163 F HN -0.269 nan 8.300 nan 0.000 0.512 164 S N 0.798 116.497 115.700 -0.002 0.000 2.345 164 S HA -0.124 4.346 4.470 0.000 0.000 0.219 164 S C 0.991 175.590 174.600 -0.001 0.000 1.031 164 S CA 1.287 59.484 58.200 -0.005 0.000 0.984 164 S CB -0.203 62.982 63.200 -0.025 0.000 0.874 164 S HN 0.541 nan 8.310 nan 0.000 0.451 165 N N 1.376 120.067 118.700 -0.015 0.000 3.012 165 N HA 0.334 5.074 4.740 0.000 0.000 0.270 165 N C 0.209 175.713 175.510 -0.011 0.000 1.469 165 N CA -0.224 52.822 53.050 -0.007 0.000 0.928 165 N CB -0.334 38.150 38.487 -0.005 0.000 1.219 165 N HN 0.289 nan 8.380 nan 0.000 0.492 166 I N 0.144 120.716 120.570 0.002 0.000 2.402 166 I HA 0.022 4.192 4.170 0.000 0.000 0.221 166 I C 0.799 176.918 176.117 0.004 0.000 1.059 166 I CA -0.238 61.053 61.300 -0.015 0.000 1.371 166 I CB -0.347 37.675 38.000 0.037 0.000 1.182 166 I HN 0.370 nan 8.210 nan 0.000 0.403 167 R N 0.545 121.060 120.500 0.025 0.000 1.826 167 R HA -0.252 4.088 4.340 0.000 0.000 0.359 167 R C 0.534 176.845 176.300 0.018 0.000 1.240 167 R CA 0.343 56.455 56.100 0.019 0.000 1.176 167 R CB -0.514 29.792 30.300 0.010 0.000 3.343 167 R HN 0.808 nan 8.270 nan 0.000 0.487 168 A N 1.590 124.423 122.820 0.021 0.000 3.810 168 A HA -0.297 4.023 4.320 0.000 0.000 0.245 168 A C -0.047 177.556 177.584 0.032 0.000 0.706 168 A CA 1.878 53.928 52.037 0.022 0.000 1.286 168 A CB -0.984 18.026 19.000 0.016 0.000 1.169 168 A HN 0.603 nan 8.150 nan 0.000 0.691 169 K N -0.496 119.930 120.400 0.043 0.000 2.156 169 K HA 0.603 4.923 4.320 0.000 0.000 0.250 169 K C -0.331 176.320 176.600 0.085 0.000 0.955 169 K CA -1.003 55.323 56.287 0.065 0.000 0.855 169 K CB 1.444 33.992 32.500 0.081 0.000 1.101 169 K HN 0.457 nan 8.250 nan 0.000 0.434 170 L N 3.649 124.929 121.223 0.096 0.000 2.894 170 L HA -0.146 4.194 4.340 0.000 0.000 0.286 170 L C -0.601 176.318 176.870 0.082 0.000 1.077 170 L CA 1.434 56.325 54.840 0.085 0.000 1.070 170 L CB -1.925 40.193 42.059 0.098 0.000 1.470 170 L HN 0.656 nan 8.230 nan 0.000 0.452 171 E N 3.103 123.337 120.200 0.058 0.000 7.393 171 E HA -0.167 4.183 4.350 0.000 0.000 0.240 171 E C 0.228 176.850 176.600 0.036 0.000 0.908 171 E CA 0.556 56.981 56.400 0.042 0.000 1.573 171 E CB -1.220 28.507 29.700 0.045 0.000 0.911 171 E HN 0.715 nan 8.360 nan 0.000 0.268 172 S N 0.758 116.471 115.700 0.022 0.000 2.364 172 S HA 0.066 4.536 4.470 0.000 0.000 0.274 172 S C -1.468 173.136 174.600 0.007 0.000 1.016 172 S CA 0.323 58.534 58.200 0.018 0.000 1.332 172 S CB 0.313 63.523 63.200 0.017 0.000 1.056 172 S HN 0.456 nan 8.310 nan 0.000 0.525 173 P HA 0.144 nan 4.420 nan 0.000 0.225 173 P C 0.209 177.504 177.300 -0.009 0.000 1.156 173 P CA 0.606 63.703 63.100 -0.005 0.000 0.787 173 P CB -0.371 31.323 31.700 -0.010 0.000 0.802 174 V N 1.610 121.517 119.914 -0.012 0.000 2.843 174 V HA -0.080 4.040 4.120 0.000 0.000 0.305 174 V C 0.801 176.890 176.094 -0.009 0.000 1.120 174 V CA 0.647 62.938 62.300 -0.015 0.000 1.254 174 V CB -1.005 30.808 31.823 -0.017 0.000 0.901 174 V HN 0.119 nan 8.190 nan 0.000 0.503 175 T N 4.695 119.244 114.554 -0.008 0.000 2.829 175 T HA 0.287 4.637 4.350 0.000 0.000 0.293 175 T C 0.282 174.984 174.700 0.004 0.000 0.970 175 T CA 0.131 62.230 62.100 -0.002 0.000 1.168 175 T CB -0.078 68.790 68.868 -0.001 0.000 0.911 175 T HN 0.937 nan 8.240 nan 0.000 0.535 176 T N 3.906 118.462 114.554 0.004 0.000 2.886 176 T HA 0.607 4.957 4.350 0.000 0.000 0.292 176 T C -0.190 174.517 174.700 0.012 0.000 1.012 176 T CA -0.692 61.410 62.100 0.003 0.000 0.982 176 T CB 1.061 69.921 68.868 -0.014 0.000 1.018 176 T HN 0.453 nan 8.240 nan 0.000 0.451 177 I N 1.977 122.565 120.570 0.031 0.000 2.382 177 I HA 0.441 4.611 4.170 0.000 0.000 0.286 177 I C -0.528 175.608 176.117 0.031 0.000 1.002 177 I CA -1.191 60.137 61.300 0.047 0.000 1.135 177 I CB 1.760 39.785 38.000 0.041 0.000 1.288 177 I HN 0.285 nan 8.210 nan 0.000 0.448 178 V N 5.758 125.645 119.914 -0.045 0.000 2.334 178 V HA 0.550 4.670 4.120 0.000 0.000 0.267 178 V C 0.827 176.750 176.094 -0.286 0.000 1.040 178 V CA -0.270 61.949 62.300 -0.134 0.000 0.866 178 V CB 0.642 32.411 31.823 -0.091 0.000 1.019 178 V HN 0.919 nan 8.190 nan 0.000 0.468 179 G N 2.777 111.289 108.800 -0.481 0.000 2.613 179 G HA2 0.541 4.501 3.960 0.000 0.000 0.303 179 G HA3 0.541 4.501 3.960 0.000 0.000 0.303 179 G C -0.998 173.515 174.900 -0.645 0.000 1.312 179 G CA -0.695 43.672 45.100 -1.221 0.000 1.036 179 G HN 0.455 nan 8.290 nan 0.000 0.513 180 Y N -0.569 119.469 120.300 -0.436 0.000 2.480 180 Y HA 0.164 4.715 4.550 0.000 0.000 0.338 180 Y C 1.152 177.041 175.900 -0.019 0.000 1.220 180 Y CA 0.302 58.363 58.100 -0.064 0.000 1.430 180 Y CB 0.399 38.909 38.460 0.084 0.000 1.311 180 Y HN 0.631 nan 8.280 nan 0.000 0.575 181 H N 4.774 123.929 119.070 0.142 0.000 2.897 181 H HA 0.040 4.596 4.556 0.000 0.000 0.347 181 H C -1.659 173.740 175.328 0.119 0.000 1.068 181 H CA -1.248 54.862 56.048 0.103 0.000 1.426 181 H CB 0.910 30.726 29.762 0.091 0.000 1.410 181 H HN 0.375 nan 8.280 nan 0.000 0.597 182 P HA -0.151 nan 4.420 nan 0.000 0.218 182 P C -0.233 177.076 177.300 0.016 0.000 1.146 182 P CA 2.069 65.083 63.100 -0.144 0.000 0.820 182 P CB 0.325 31.898 31.700 -0.212 0.000 0.778 183 A N -2.095 120.839 122.820 0.190 0.000 2.749 183 A HA 0.645 4.965 4.320 0.000 0.000 0.299 183 A C 1.518 179.257 177.584 0.259 0.000 1.105 183 A CA 0.250 52.437 52.037 0.250 0.000 0.987 183 A CB -0.491 18.658 19.000 0.248 0.000 1.180 183 A HN 0.093 nan 8.150 nan 0.000 0.528 184 A N 1.102 124.067 122.820 0.241 0.000 1.830 184 A HA -0.031 4.289 4.320 0.000 0.000 0.214 184 A C 2.103 179.739 177.584 0.088 0.000 1.218 184 A CA 1.929 54.072 52.037 0.176 0.000 0.628 184 A CB -0.166 18.967 19.000 0.221 0.000 0.860 184 A HN 0.534 nan 8.150 nan 0.000 0.454 185 R N -3.273 117.250 120.500 0.039 0.000 4.379 185 R HA 0.103 4.443 4.340 0.000 0.000 0.112 185 R C 0.292 176.585 176.300 -0.012 0.000 0.659 185 R CA 0.721 56.828 56.100 0.011 0.000 1.167 185 R CB 0.497 30.798 30.300 0.001 0.000 1.572 185 R HN 0.706 nan 8.270 nan 0.000 0.426 186 D N -0.336 120.032 120.400 -0.054 0.000 2.292 186 D HA 0.098 4.738 4.640 0.000 0.000 0.322 186 D C 0.560 176.791 176.300 -0.116 0.000 1.087 186 D CA -0.204 53.759 54.000 -0.062 0.000 0.857 186 D CB 0.883 41.651 40.800 -0.053 0.000 1.445 186 D HN -0.060 nan 8.370 nan 0.000 0.528 194 S N -0.478 115.035 115.700 -0.312 0.000 2.765 194 S HA -0.222 4.248 4.470 0.000 0.000 0.266 194 S C 0.837 175.184 174.600 -0.422 0.000 1.302 194 S CA 1.533 59.522 58.200 -0.352 0.000 1.274 194 S CB -1.387 61.608 63.200 -0.341 0.000 1.559 194 S HN 0.458 nan 8.310 nan 0.000 0.658 195 F N 2.179 121.994 119.950 -0.226 0.000 2.134 195 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 195 F C 2.503 177.949 175.800 -0.590 0.000 1.097 195 F CA 1.441 59.173 58.000 -0.447 0.000 1.264 195 F CB -0.484 38.157 39.000 -0.598 0.000 1.001 195 F HN 0.227 nan 8.300 nan 0.000 0.479 196 E N 0.821 120.809 120.200 -0.352 0.000 2.097 196 E HA -0.226 4.124 4.350 0.000 0.000 0.196 196 E C 2.370 178.824 176.600 -0.243 0.000 1.000 196 E CA 1.736 57.846 56.400 -0.484 0.000 0.804 196 E CB -0.730 28.592 29.700 -0.630 0.000 0.740 196 E HN 0.483 nan 8.360 nan 0.000 0.454 197 I N 1.088 121.552 120.570 -0.177 0.000 2.202 197 I HA -0.211 3.959 4.170 0.000 0.000 0.242 197 I C 2.766 178.863 176.117 -0.033 0.000 1.091 197 I CA 0.885 62.145 61.300 -0.066 0.000 1.368 197 I CB -0.490 37.458 38.000 -0.086 0.000 1.058 197 I HN 0.075 nan 8.210 nan 0.000 0.410 198 I N -0.507 120.008 120.570 -0.092 0.000 2.614 198 I HA -0.177 3.993 4.170 0.000 0.000 0.258 198 I C 2.167 178.273 176.117 -0.019 0.000 1.189 198 I CA 1.389 62.651 61.300 -0.063 0.000 1.462 198 I CB -0.683 37.260 38.000 -0.094 0.000 1.092 198 I HN 0.188 nan 8.210 nan 0.000 0.442 199 N N 1.688 120.386 118.700 -0.004 0.000 2.018 199 N HA -0.195 4.545 4.740 0.000 0.000 0.196 199 N C 1.856 177.426 175.510 0.100 0.000 1.043 199 N CA 2.419 55.514 53.050 0.074 0.000 0.856 199 N CB -0.255 38.358 38.487 0.210 0.000 1.042 199 N HN 0.379 nan 8.380 nan 0.000 0.423 200 V N 2.105 122.104 119.914 0.141 0.000 2.594 200 V HA -0.186 3.934 4.120 0.000 0.000 0.253 200 V C 2.420 178.538 176.094 0.040 0.000 1.069 200 V CA 0.990 63.342 62.300 0.087 0.000 1.082 200 V CB -0.384 31.507 31.823 0.113 0.000 0.680 200 V HN 0.289 nan 8.190 nan 0.000 0.469 201 L N -0.959 120.282 121.223 0.031 0.000 2.027 201 L HA -0.142 4.198 4.340 0.000 0.000 0.206 201 L C 2.383 179.256 176.870 0.005 0.000 1.074 201 L CA 1.455 56.301 54.840 0.010 0.000 0.745 201 L CB -0.619 41.439 42.059 -0.002 0.000 0.898 201 L HN 0.279 nan 8.230 nan 0.000 0.433 202 L N -0.468 120.759 121.223 0.007 0.000 2.131 202 L HA -0.162 4.178 4.340 0.000 0.000 0.210 202 L C 2.777 179.648 176.870 0.003 0.000 1.092 202 L CA 0.946 55.788 54.840 0.004 0.000 0.759 202 L CB -0.549 41.514 42.059 0.007 0.000 0.903 202 L HN 0.316 nan 8.230 nan 0.000 0.435 203 E N 0.208 120.412 120.200 0.007 0.000 2.058 203 E HA -0.262 4.088 4.350 0.000 0.000 0.194 203 E C 2.202 178.796 176.600 -0.009 0.000 0.997 203 E CA 1.156 57.553 56.400 -0.004 0.000 0.801 203 E CB -0.373 29.322 29.700 -0.008 0.000 0.746 203 E HN 0.298 nan 8.360 nan 0.000 0.450 204 L N 1.994 123.214 121.223 -0.005 0.000 2.263 204 L HA -0.172 4.168 4.340 0.000 0.000 0.216 204 L C 1.443 178.308 176.870 -0.008 0.000 1.111 204 L CA 1.507 56.343 54.840 -0.007 0.000 0.773 204 L CB -0.274 41.783 42.059 -0.003 0.000 0.906 204 L HN -0.017 nan 8.230 nan 0.000 0.439 205 D N -0.404 119.991 120.400 -0.008 0.000 2.392 205 D HA -0.074 4.566 4.640 0.000 0.000 0.228 205 D C 0.745 177.037 176.300 -0.012 0.000 1.003 205 D CA 0.973 54.968 54.000 -0.009 0.000 0.917 205 D CB 0.070 40.865 40.800 -0.008 0.000 0.890 205 D HN 0.663 nan 8.370 nan 0.000 0.532 206 N N -1.455 117.237 118.700 -0.014 0.000 2.152 206 N HA -0.065 4.675 4.740 0.000 0.000 0.309 206 N C 0.076 175.573 175.510 -0.021 0.000 1.006 206 N CA 0.079 53.119 53.050 -0.018 0.000 0.678 206 N CB 0.911 39.386 38.487 -0.020 0.000 2.012 206 N HN -0.125 nan 8.380 nan 0.000 0.795 207 K N 0.802 121.188 120.400 -0.023 0.000 2.340 207 K HA 0.775 5.095 4.320 0.000 0.000 0.244 207 K C -0.604 175.976 176.600 -0.034 0.000 0.973 207 K CA -0.606 55.663 56.287 -0.030 0.000 0.828 207 K CB 2.619 35.098 32.500 -0.034 0.000 1.226 207 K HN 0.223 nan 8.250 nan 0.000 0.437 208 A N 2.819 125.614 122.820 -0.042 0.000 2.498 208 A HA 0.273 4.593 4.320 0.000 0.000 0.239 208 A C -2.001 175.542 177.584 -0.069 0.000 1.068 208 A CA -0.674 51.334 52.037 -0.050 0.000 0.766 208 A CB -0.670 18.299 19.000 -0.052 0.000 1.003 208 A HN 0.350 nan 8.150 nan 0.000 0.497 209 P HA 0.201 nan 4.420 nan 0.000 0.274 209 P C -0.499 176.690 177.300 -0.185 0.000 1.231 209 P CA -0.252 62.792 63.100 -0.094 0.000 0.790 209 P CB 0.494 32.162 31.700 -0.054 0.000 0.951 210 I N 2.353 122.733 120.570 -0.317 0.000 2.471 210 I HA 0.057 4.227 4.170 0.000 0.000 0.286 210 I C 1.075 176.841 176.117 -0.584 0.000 1.079 210 I CA -0.110 60.822 61.300 -0.613 0.000 1.398 210 I CB -0.704 36.551 38.000 -1.241 0.000 1.403 210 I HN 0.360 nan 8.210 nan 0.000 0.530 211 N N 6.437 124.906 118.700 -0.386 0.000 2.663 211 N HA 0.029 4.769 4.740 0.000 0.000 0.250 211 N C 0.655 176.067 175.510 -0.164 0.000 1.129 211 N CA -0.178 52.758 53.050 -0.191 0.000 0.995 211 N CB 0.082 38.519 38.487 -0.084 0.000 1.324 211 N HN 0.437 nan 8.380 nan 0.000 0.512 212 W N 2.427 123.751 121.300 0.039 0.000 2.421 212 W HA -0.074 4.586 4.660 0.000 0.000 0.270 212 W C 2.037 178.582 176.519 0.043 0.000 1.233 212 W CA 0.569 57.940 57.345 0.042 0.000 1.226 212 W CB -0.016 29.469 29.460 0.041 0.000 1.121 212 W HN 0.628 nan 8.180 nan 0.000 0.579 213 A N 0.025 123.024 122.820 0.298 0.000 2.121 213 A HA -0.213 4.107 4.320 0.000 0.000 0.218 213 A C 1.836 179.572 177.584 0.252 0.000 1.154 213 A CA 1.165 53.432 52.037 0.382 0.000 0.679 213 A CB -0.543 18.696 19.000 0.399 0.000 0.795 213 A HN 0.438 nan 8.150 nan 0.000 0.458 214 Q N -0.703 119.148 119.800 0.085 0.000 2.291 214 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 214 Q C 1.995 177.910 176.000 -0.142 0.000 0.976 214 Q CA 0.975 56.781 55.803 0.005 0.000 0.875 214 Q CB -0.327 28.386 28.738 -0.042 0.000 0.927 214 Q HN 0.695 nan 8.270 nan 0.000 0.450 215 G N 0.162 108.739 108.800 -0.372 0.000 2.484 215 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 215 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 215 G C 0.126 174.449 174.900 -0.961 0.000 1.130 215 G CA -0.186 44.347 45.100 -0.945 0.000 0.784 215 G HN 0.090 nan 8.290 nan 0.000 0.543 216 F N 0.671 120.381 119.950 -0.400 0.000 2.538 216 F HA 0.358 4.885 4.527 -0.000 0.000 0.371 216 F C 0.673 176.152 175.800 -0.536 0.000 1.087 216 F CA -0.482 57.262 58.000 -0.427 0.000 1.250 216 F CB 0.688 39.381 39.000 -0.512 0.000 1.110 216 F HN -0.161 nan 8.300 nan 0.000 0.570 217 I N 4.628 125.029 120.570 -0.282 0.000 2.339 217 I HA 0.264 4.434 4.170 0.000 0.000 0.290 217 I C -0.598 175.360 176.117 -0.265 0.000 0.994 217 I CA -0.622 60.545 61.300 -0.222 0.000 1.191 217 I CB 0.755 38.689 38.000 -0.110 0.000 1.343 217 I HN 0.450 nan 8.210 nan 0.000 0.458 218 Y N 0.000 120.348 120.300 0.080 0.000 2.660 218 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 218 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 218 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758