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 2dwe_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.011 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 2 V N 3.005 122.915 119.914 -0.007 0.000 2.506 2 V HA -0.139 3.981 4.120 0.000 0.000 0.296 2 V C 1.562 177.650 176.094 -0.010 0.000 1.004 2 V CA 1.104 63.404 62.300 0.000 0.000 1.150 2 V CB -0.245 31.579 31.823 0.001 0.000 0.911 2 V HN 0.696 nan 8.190 nan 0.000 0.476 3 Q N 3.727 123.526 119.800 -0.002 0.000 2.245 3 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 3 Q C -0.395 175.586 176.000 -0.032 0.000 0.955 3 Q CA 0.632 56.425 55.803 -0.017 0.000 0.870 3 Q CB 0.240 28.980 28.738 0.003 0.000 0.945 3 Q HN 0.494 nan 8.270 nan 0.000 0.461 4 L N 1.033 122.243 121.223 -0.022 0.000 2.406 4 L HA 0.289 4.629 4.340 0.000 0.000 0.272 4 L C -1.059 175.794 176.870 -0.029 0.000 0.980 4 L CA -0.066 54.746 54.840 -0.047 0.000 0.831 4 L CB 2.129 44.148 42.059 -0.067 0.000 1.253 4 L HN -0.064 nan 8.230 nan 0.000 0.406 5 Q N 3.647 123.423 119.800 -0.041 0.000 2.372 5 Q HA 0.555 4.896 4.340 0.000 0.000 0.259 5 Q C -1.051 174.938 176.000 -0.019 0.000 0.993 5 Q CA -0.408 55.381 55.803 -0.023 0.000 0.854 5 Q CB 1.910 30.633 28.738 -0.025 0.000 1.231 5 Q HN 0.506 nan 8.270 nan 0.000 0.462 6 Q N 2.486 122.288 119.800 0.002 0.000 2.345 6 Q HA 0.506 4.846 4.340 0.000 0.000 0.268 6 Q C -2.387 173.624 176.000 0.018 0.000 1.054 6 Q CA -2.241 53.576 55.803 0.024 0.000 0.835 6 Q CB 1.587 30.354 28.738 0.048 0.000 1.339 6 Q HN 0.357 nan 8.270 nan 0.000 0.447 7 P HA 0.015 nan 4.420 nan 0.000 0.271 7 P C 0.550 177.843 177.300 -0.012 0.000 1.216 7 P CA 0.065 63.166 63.100 0.002 0.000 0.776 7 P CB 0.671 32.376 31.700 0.009 0.000 0.881 8 G N 1.461 110.239 108.800 -0.038 0.000 2.432 8 G HA2 0.170 4.130 3.960 0.000 0.000 0.219 8 G HA3 0.170 4.130 3.960 0.000 0.000 0.219 8 G C 0.350 175.206 174.900 -0.072 0.000 1.135 8 G CA 0.958 46.023 45.100 -0.059 0.000 0.767 8 G HN 0.800 nan 8.290 nan 0.000 0.550 9 A N -1.322 121.451 122.820 -0.078 0.000 2.610 9 A HA 0.718 5.038 4.320 0.000 0.000 0.291 9 A C -1.697 175.847 177.584 -0.066 0.000 1.086 9 A CA -0.643 51.344 52.037 -0.084 0.000 0.677 9 A CB 1.520 20.435 19.000 -0.142 0.000 1.278 9 A HN -0.009 nan 8.150 nan 0.000 0.414 10 E N 0.383 120.550 120.200 -0.055 0.000 2.307 10 E HA 0.386 4.736 4.350 0.000 0.000 0.280 10 E C -1.935 174.640 176.600 -0.042 0.000 0.900 10 E CA -0.549 55.826 56.400 -0.042 0.000 0.790 10 E CB 2.099 31.780 29.700 -0.031 0.000 1.261 10 E HN 0.550 nan 8.360 nan 0.000 0.405 11 L N 2.931 124.132 121.223 -0.036 0.000 2.307 11 L HA 0.568 4.908 4.340 0.000 0.000 0.282 11 L C -1.097 175.780 176.870 0.012 0.000 1.051 11 L CA -0.610 54.219 54.840 -0.018 0.000 0.804 11 L CB 1.533 43.592 42.059 0.000 0.000 1.197 11 L HN 0.302 nan 8.230 nan 0.000 0.431 12 V N 4.369 124.300 119.914 0.029 0.000 2.808 12 V HA 0.455 4.575 4.120 0.000 0.000 0.308 12 V C -0.443 175.681 176.094 0.050 0.000 1.099 12 V CA -1.096 61.220 62.300 0.027 0.000 0.920 12 V CB 2.080 33.905 31.823 0.004 0.000 1.014 12 V HN 0.675 nan 8.190 nan 0.000 0.425 13 K N 4.804 125.229 120.400 0.042 0.000 2.218 13 K HA 0.384 4.704 4.320 0.000 0.000 0.276 13 K C -2.497 174.123 176.600 0.032 0.000 1.022 13 K CA -1.541 54.773 56.287 0.046 0.000 0.946 13 K CB 0.856 33.377 32.500 0.035 0.000 1.000 13 K HN 0.418 nan 8.250 nan 0.000 0.468 14 P HA -0.127 nan 4.420 nan 0.000 0.262 14 P C 0.604 177.912 177.300 0.014 0.000 1.182 14 P CA 0.862 63.977 63.100 0.026 0.000 0.761 14 P CB 0.770 32.488 31.700 0.029 0.000 0.795 15 G N 1.824 110.628 108.800 0.007 0.000 2.317 15 G HA2 -0.220 3.740 3.960 0.000 0.000 0.227 15 G HA3 -0.220 3.740 3.960 0.000 0.000 0.227 15 G C 0.499 175.393 174.900 -0.009 0.000 1.042 15 G CA 0.247 45.346 45.100 -0.002 0.000 0.623 15 G HN 0.865 nan 8.290 nan 0.000 0.509 16 A N 0.013 122.828 122.820 -0.007 0.000 2.256 16 A HA 0.844 5.164 4.320 0.000 0.000 0.276 16 A C 0.877 178.444 177.584 -0.028 0.000 1.259 16 A CA 1.342 53.370 52.037 -0.015 0.000 0.813 16 A CB 0.434 19.429 19.000 -0.007 0.000 1.200 16 A HN 2.218 nan 8.150 nan 0.000 0.506 17 S N -2.364 113.313 115.700 -0.038 0.000 2.556 17 S HA 0.644 5.114 4.470 0.000 0.000 0.271 17 S C -1.045 173.515 174.600 -0.066 0.000 1.135 17 S CA -0.190 57.974 58.200 -0.059 0.000 0.858 17 S CB 1.160 64.320 63.200 -0.068 0.000 1.114 17 S HN 1.924 nan 8.310 nan 0.000 0.468 18 V N 0.894 120.753 119.914 -0.092 0.000 3.040 18 V HA 0.774 4.894 4.120 0.000 0.000 0.312 18 V C -1.453 174.570 176.094 -0.118 0.000 1.115 18 V CA -0.866 61.380 62.300 -0.091 0.000 0.998 18 V CB 2.204 33.975 31.823 -0.088 0.000 1.042 18 V HN 1.099 nan 8.190 nan 0.000 0.433 19 K N 4.983 125.331 120.400 -0.086 0.000 2.521 19 K HA 0.556 4.876 4.320 0.000 0.000 0.248 19 K C -1.087 175.503 176.600 -0.017 0.000 0.978 19 K CA -0.551 55.693 56.287 -0.072 0.000 0.947 19 K CB 0.908 33.379 32.500 -0.048 0.000 1.165 19 K HN 0.687 nan 8.250 nan 0.000 0.445 20 L N 2.505 123.667 121.223 -0.101 0.000 2.436 20 L HA 0.317 4.657 4.340 0.000 0.000 0.265 20 L C 0.504 177.423 176.870 0.082 0.000 1.168 20 L CA -0.424 54.396 54.840 -0.033 0.000 0.815 20 L CB 1.207 43.199 42.059 -0.111 0.000 1.109 20 L HN 0.656 nan 8.230 nan 0.000 0.462 21 S N 0.295 116.081 115.700 0.142 0.000 2.638 21 S HA 0.626 5.096 4.470 0.000 0.000 0.302 21 S C -0.759 173.909 174.600 0.113 0.000 1.096 21 S CA -0.847 57.371 58.200 0.030 0.000 0.953 21 S CB 2.036 65.218 63.200 -0.030 0.000 1.107 21 S HN 0.758 nan 8.310 nan 0.000 0.503 22 c N 3.095 121.669 118.600 -0.043 0.000 3.027 22 c HA 0.499 5.069 4.570 0.000 0.000 0.350 22 c C -0.790 173.208 174.090 -0.154 0.000 1.042 22 c CA -0.685 55.598 56.329 -0.077 0.000 1.350 22 c CB -0.762 41.640 42.510 -0.180 0.000 1.809 22 c HN 1.046 nan 8.230 nan 0.000 0.513 23 K N 4.237 124.564 120.400 -0.122 0.000 2.249 23 K HA 0.765 5.085 4.320 0.000 0.000 0.280 23 K C -0.076 176.468 176.600 -0.093 0.000 1.033 23 K CA -0.112 56.108 56.287 -0.112 0.000 0.946 23 K CB 1.369 33.823 32.500 -0.077 0.000 1.005 23 K HN 0.672 nan 8.250 nan 0.000 0.469 24 A N 2.224 124.989 122.820 -0.092 0.000 2.354 24 A HA 0.713 5.033 4.320 0.000 0.000 0.321 24 A C -0.727 176.812 177.584 -0.076 0.000 1.125 24 A CA -0.684 51.303 52.037 -0.083 0.000 0.799 24 A CB 1.584 20.530 19.000 -0.090 0.000 1.293 24 A HN 0.726 nan 8.150 nan 0.000 0.452 25 S N -1.258 114.397 115.700 -0.075 0.000 2.840 25 S HA 0.913 5.383 4.470 0.000 0.000 0.307 25 S C 0.321 174.857 174.600 -0.107 0.000 1.180 25 S CA 0.116 58.264 58.200 -0.087 0.000 0.846 25 S CB 1.159 64.314 63.200 -0.075 0.000 1.233 25 S HN 2.608 nan 8.310 nan 0.000 0.548 26 G N 0.050 108.760 108.800 -0.150 0.000 2.698 26 G HA2 -0.208 3.752 3.960 0.000 0.000 0.233 26 G HA3 -0.208 3.752 3.960 0.000 0.000 0.233 26 G C -0.921 173.824 174.900 -0.258 0.000 1.352 26 G CA -0.489 44.481 45.100 -0.218 0.000 0.879 26 G HN 0.630 nan 8.290 nan 0.000 0.567 27 Y N 1.162 121.352 120.300 -0.184 0.000 2.597 27 Y HA 0.410 4.960 4.550 0.000 0.000 0.336 27 Y C 1.428 176.996 175.900 -0.553 0.000 1.216 27 Y CA 1.021 58.880 58.100 -0.402 0.000 1.463 27 Y CB 0.987 39.169 38.460 -0.464 0.000 1.303 27 Y HN 0.755 nan 8.280 nan 0.000 0.576 28 T N 1.232 115.494 114.554 -0.487 0.000 2.906 28 T HA 0.591 4.941 4.350 0.000 0.000 0.302 28 T C -0.974 173.454 174.700 -0.453 0.000 1.002 28 T CA -0.879 60.984 62.100 -0.396 0.000 0.988 28 T CB 0.040 68.799 68.868 -0.181 0.000 0.972 28 T HN 0.225 nan 8.240 nan 0.000 0.447 29 F N 1.149 121.123 119.950 0.039 0.000 2.470 29 F HA 0.564 5.091 4.527 0.000 0.000 0.329 29 F C 2.081 177.875 175.800 -0.010 0.000 1.072 29 F CA -1.410 56.599 58.000 0.015 0.000 0.989 29 F CB 1.549 40.553 39.000 0.007 0.000 1.193 29 F HN 0.609 nan 8.300 nan 0.000 0.481 30 T N -0.908 113.755 114.554 0.181 0.000 2.977 30 T HA -0.141 4.209 4.350 0.000 0.000 0.271 30 T C 1.594 176.312 174.700 0.030 0.000 1.105 30 T CA 1.769 63.910 62.100 0.067 0.000 1.116 30 T CB -0.443 68.460 68.868 0.060 0.000 0.878 30 T HN 0.582 nan 8.240 nan 0.000 0.509 31 S N -0.057 115.707 115.700 0.106 0.000 2.605 31 S HA 0.169 4.639 4.470 0.000 0.000 0.217 31 S C 0.029 174.710 174.600 0.135 0.000 0.958 31 S CA -0.660 57.603 58.200 0.104 0.000 0.919 31 S CB -0.084 63.186 63.200 0.116 0.000 0.780 31 S HN 0.381 nan 8.310 nan 0.000 0.507 32 D N 1.633 122.079 120.400 0.077 0.000 2.345 32 D HA 0.317 4.957 4.640 0.000 0.000 0.247 32 D C -1.011 175.256 176.300 -0.055 0.000 1.108 32 D CA 0.144 54.201 54.000 0.096 0.000 0.894 32 D CB 0.506 41.344 40.800 0.063 0.000 1.203 32 D HN 0.412 nan 8.370 nan 0.000 0.430 33 W N 1.720 123.051 121.300 0.052 0.000 2.702 33 W HA 0.403 5.063 4.660 0.000 0.000 0.331 33 W C -0.321 176.205 176.519 0.012 0.000 1.049 33 W CA -0.724 56.629 57.345 0.014 0.000 1.230 33 W CB 1.133 30.604 29.460 0.019 0.000 1.408 33 W HN 0.059 nan 8.180 nan 0.000 0.492 34 I N 4.273 124.905 120.570 0.103 0.000 2.336 34 I HA 0.242 4.412 4.170 0.000 0.000 0.292 34 I C 0.302 176.376 176.117 -0.072 0.000 0.991 34 I CA -0.841 60.456 61.300 -0.006 0.000 1.227 34 I CB 0.570 38.528 38.000 -0.071 0.000 1.366 34 I HN 0.450 nan 8.210 nan 0.000 0.466 35 H N 4.275 123.254 119.070 -0.151 0.000 2.651 35 H HA 0.388 4.944 4.556 0.000 0.000 0.353 35 H C -1.354 173.697 175.328 -0.462 0.000 1.178 35 H CA -0.387 55.591 56.048 -0.116 0.000 1.224 35 H CB 2.184 31.906 29.762 -0.067 0.000 1.702 35 H HN 0.475 nan 8.280 nan 0.000 0.550 36 W N 0.731 121.986 121.300 -0.075 0.000 2.839 36 W HA 0.465 5.125 4.660 0.000 0.000 0.334 36 W C -1.044 175.441 176.519 -0.056 0.000 1.064 36 W CA -0.473 56.840 57.345 -0.054 0.000 1.236 36 W CB 1.646 31.077 29.460 -0.048 0.000 1.405 36 W HN 0.135 nan 8.180 nan 0.000 0.478 37 V N 2.986 123.076 119.914 0.294 0.000 2.656 37 V HA 0.439 4.559 4.120 0.000 0.000 0.307 37 V C -0.432 175.869 176.094 0.345 0.000 1.051 37 V CA -1.555 60.928 62.300 0.304 0.000 0.893 37 V CB 1.767 33.806 31.823 0.361 0.000 0.999 37 V HN 0.427 nan 8.190 nan 0.000 0.426 38 K N 3.620 124.150 120.400 0.216 0.000 2.185 38 K HA 0.619 4.939 4.320 0.000 0.000 0.269 38 K C -0.749 175.863 176.600 0.019 0.000 0.987 38 K CA -0.518 55.755 56.287 -0.023 0.000 0.865 38 K CB 1.461 33.942 32.500 -0.031 0.000 1.090 38 K HN 0.779 nan 8.250 nan 0.000 0.450 39 Q N 4.619 124.369 119.800 -0.082 0.000 2.337 39 Q HA 0.234 4.574 4.340 0.000 0.000 0.260 39 Q C -1.054 174.903 176.000 -0.072 0.000 0.982 39 Q CA -0.894 54.923 55.803 0.022 0.000 0.734 39 Q CB 0.987 29.829 28.738 0.174 0.000 1.272 39 Q HN 0.525 nan 8.270 nan 0.000 0.461 40 R N 3.595 124.065 120.500 -0.051 0.000 2.539 40 R HA 0.305 4.645 4.340 0.000 0.000 0.275 40 R C -2.268 173.958 176.300 -0.122 0.000 1.077 40 R CA -1.739 54.283 56.100 -0.130 0.000 1.097 40 R CB 0.175 30.346 30.300 -0.215 0.000 1.018 40 R HN 0.565 nan 8.270 nan 0.000 0.483 41 P HA -0.110 nan 4.420 nan 0.000 0.262 41 P C 0.698 177.950 177.300 -0.081 0.000 1.182 41 P CA 0.990 64.043 63.100 -0.078 0.000 0.761 41 P CB 0.522 32.184 31.700 -0.063 0.000 0.795 42 G N 2.444 111.246 108.800 0.003 0.000 2.640 42 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 42 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 42 G C 0.469 175.471 174.900 0.171 0.000 1.222 42 G CA 0.163 45.303 45.100 0.066 0.000 0.729 42 G HN 0.720 nan 8.290 nan 0.000 0.516 43 H N 0.940 120.022 119.070 0.021 0.000 2.465 43 H HA 0.432 4.988 4.556 0.000 0.000 0.367 43 H C 1.485 176.830 175.328 0.028 0.000 1.737 43 H CA -0.436 55.627 56.048 0.025 0.000 1.447 43 H CB 0.341 30.120 29.762 0.029 0.000 1.620 43 H HN 0.568 nan 8.280 nan 0.000 0.587 44 G N -0.456 108.445 108.800 0.168 0.000 2.641 44 G HA2 0.416 4.376 3.960 0.000 0.000 0.239 44 G HA3 0.416 4.376 3.960 0.000 0.000 0.239 44 G C -0.716 174.257 174.900 0.121 0.000 1.402 44 G CA -0.797 44.364 45.100 0.102 0.000 1.046 44 G HN 0.358 nan 8.290 nan 0.000 0.565 45 L N 0.409 121.700 121.223 0.114 0.000 2.305 45 L HA 0.439 4.779 4.340 0.000 0.000 0.281 45 L C 0.096 177.088 176.870 0.203 0.000 1.085 45 L CA -0.201 54.736 54.840 0.162 0.000 0.813 45 L CB 1.320 43.475 42.059 0.160 0.000 1.157 45 L HN 0.523 nan 8.230 nan 0.000 0.436 46 E N 2.624 122.961 120.200 0.228 0.000 2.199 46 E HA 0.162 4.512 4.350 0.000 0.000 0.265 46 E C -1.571 175.221 176.600 0.320 0.000 0.882 46 E CA -0.827 55.724 56.400 0.251 0.000 0.759 46 E CB 1.474 31.290 29.700 0.193 0.000 1.148 46 E HN 0.478 nan 8.360 nan 0.000 0.412 47 W N 6.284 127.696 121.300 0.187 0.000 2.266 47 W HA 0.254 4.914 4.660 0.000 0.000 0.317 47 W C -0.103 176.548 176.519 0.220 0.000 1.310 47 W CA -0.087 57.384 57.345 0.209 0.000 1.207 47 W CB 0.522 30.110 29.460 0.213 0.000 1.199 47 W HN 0.655 nan 8.180 nan 0.000 0.544 48 I N 4.216 124.503 120.570 -0.472 0.000 2.947 48 I HA 0.417 4.587 4.170 0.000 0.000 0.263 48 I C 1.369 176.989 176.117 -0.829 0.000 1.130 48 I CA 0.681 61.760 61.300 -0.368 0.000 1.448 48 I CB -0.308 37.652 38.000 -0.066 0.000 1.222 48 I HN 0.546 nan 8.210 nan 0.000 0.453 49 G N 0.698 108.684 108.800 -1.356 0.000 2.320 49 G HA2 0.414 4.374 3.960 0.000 0.000 0.296 49 G HA3 0.414 4.374 3.960 0.000 0.000 0.296 49 G C -1.898 172.677 174.900 -0.542 0.000 1.306 49 G CA -0.519 43.845 45.100 -1.227 0.000 0.836 49 G HN 0.207 nan 8.290 nan 0.000 0.517 50 E N -1.489 118.597 120.200 -0.189 0.000 2.449 50 E HA 0.799 5.149 4.350 0.000 0.000 0.278 50 E C -1.642 175.008 176.600 0.084 0.000 0.992 50 E CA -1.073 55.324 56.400 -0.006 0.000 0.807 50 E CB 2.869 32.576 29.700 0.013 0.000 1.350 50 E HN 0.829 nan 8.360 nan 0.000 0.462 51 I N 1.182 121.853 120.570 0.169 0.000 2.775 51 I HA 0.416 4.586 4.170 0.000 0.000 0.295 51 I C -1.736 174.295 176.117 -0.144 0.000 1.287 51 I CA -1.080 60.266 61.300 0.077 0.000 1.029 51 I CB 2.068 40.100 38.000 0.054 0.000 1.282 51 I HN 0.770 nan 8.210 nan 0.000 0.426 52 I N 8.988 129.243 120.570 -0.524 0.000 2.371 52 I HA 0.428 4.598 4.170 0.000 0.000 0.282 52 I C -2.011 173.886 176.117 -0.368 0.000 1.031 52 I CA -2.260 58.508 61.300 -0.886 0.000 1.180 52 I CB 1.692 38.655 38.000 -1.728 0.000 1.336 52 I HN 0.426 nan 8.210 nan 0.000 0.467 53 P HA -0.214 nan 4.420 nan 0.000 0.215 53 P C 1.627 178.878 177.300 -0.081 0.000 1.157 53 P CA 1.684 64.721 63.100 -0.105 0.000 0.874 53 P CB 0.113 31.766 31.700 -0.078 0.000 0.790 54 S N -3.138 112.505 115.700 -0.094 0.000 2.528 54 S HA -0.190 4.280 4.470 0.000 0.000 0.244 54 S C 1.605 176.223 174.600 0.031 0.000 0.982 54 S CA 0.997 59.177 58.200 -0.034 0.000 0.953 54 S CB -1.062 62.121 63.200 -0.029 0.000 0.754 54 S HN 0.242 nan 8.310 nan 0.000 0.529 55 Y N -0.063 120.153 120.300 -0.140 0.000 2.438 55 Y HA 0.410 4.960 4.550 0.000 0.000 0.274 55 Y C 1.558 177.409 175.900 -0.082 0.000 1.085 55 Y CA 0.334 58.374 58.100 -0.100 0.000 1.199 55 Y CB 0.506 38.898 38.460 -0.113 0.000 1.317 55 Y HN 0.296 nan 8.280 nan 0.000 0.545 56 G N 1.697 110.502 108.800 0.007 0.000 2.179 56 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 56 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 56 G C 0.254 175.195 174.900 0.068 0.000 0.977 56 G CA 0.316 45.412 45.100 -0.007 0.000 0.641 56 G HN 0.401 nan 8.290 nan 0.000 0.533 57 R N 1.049 121.663 120.500 0.191 0.000 2.590 57 R HA 0.662 5.002 4.340 0.000 0.000 0.274 57 R C 0.165 176.548 176.300 0.140 0.000 1.061 57 R CA 0.728 56.962 56.100 0.223 0.000 1.081 57 R CB 0.440 30.924 30.300 0.306 0.000 0.984 57 R HN 1.214 nan 8.270 nan 0.000 0.448 58 A N 4.371 127.278 122.820 0.146 0.000 2.449 58 A HA 0.608 4.928 4.320 0.000 0.000 0.302 58 A C -1.444 176.133 177.584 -0.012 0.000 1.048 58 A CA -0.967 51.095 52.037 0.042 0.000 0.708 58 A CB 1.381 20.358 19.000 -0.039 0.000 1.274 58 A HN 0.816 nan 8.150 nan 0.000 0.410 59 N N 0.261 118.877 118.700 -0.140 0.000 2.240 59 N HA 0.667 5.407 4.740 0.000 0.000 0.302 59 N C -1.751 173.546 175.510 -0.356 0.000 1.106 59 N CA -0.079 52.945 53.050 -0.043 0.000 0.778 59 N CB 1.579 40.175 38.487 0.181 0.000 1.431 59 N HN 0.570 nan 8.380 nan 0.000 0.479 60 Y N -0.556 119.842 120.300 0.163 0.000 2.536 60 Y HA 0.288 4.838 4.550 0.000 0.000 0.347 60 Y C 0.569 176.585 175.900 0.194 0.000 1.000 60 Y CA -1.134 56.993 58.100 0.046 0.000 1.051 60 Y CB 1.042 39.507 38.460 0.009 0.000 1.259 60 Y HN 0.400 nan 8.280 nan 0.000 0.468 61 N N 2.658 121.514 118.700 0.260 0.000 2.412 61 N HA -0.077 4.663 4.740 0.000 0.000 0.279 61 N C 0.727 176.412 175.510 0.290 0.000 1.287 61 N CA 0.245 53.554 53.050 0.433 0.000 0.948 61 N CB 0.346 39.046 38.487 0.354 0.000 1.255 61 N HN 0.906 nan 8.380 nan 0.000 0.485 62 E N 2.011 122.374 120.200 0.271 0.000 2.516 62 E HA -0.138 4.212 4.350 0.000 0.000 0.199 62 E C 0.874 177.560 176.600 0.143 0.000 1.069 62 E CA 0.536 57.044 56.400 0.181 0.000 0.876 62 E CB 0.166 29.961 29.700 0.159 0.000 0.843 62 E HN 0.257 nan 8.360 nan 0.000 0.530 63 K N 1.256 121.755 120.400 0.164 0.000 2.366 63 K HA 0.119 4.439 4.320 0.000 0.000 0.198 63 K C 0.881 177.549 176.600 0.114 0.000 1.044 63 K CA 0.464 56.830 56.287 0.131 0.000 0.973 63 K CB 0.034 32.621 32.500 0.146 0.000 0.767 63 K HN 0.474 nan 8.250 nan 0.000 0.475 64 I N -1.687 118.956 120.570 0.121 0.000 2.957 64 I HA 0.400 4.570 4.170 0.000 0.000 0.310 64 I C -1.194 174.967 176.117 0.073 0.000 1.063 64 I CA -1.548 59.811 61.300 0.098 0.000 1.033 64 I CB 1.676 39.743 38.000 0.112 0.000 1.230 64 I HN -0.242 nan 8.210 nan 0.000 0.447 65 Q N 2.696 122.528 119.800 0.054 0.000 2.263 65 Q HA 0.074 4.414 4.340 0.000 0.000 0.289 65 Q C -0.414 175.592 176.000 0.010 0.000 1.061 65 Q CA 0.387 56.207 55.803 0.028 0.000 0.927 65 Q CB 0.115 28.869 28.738 0.026 0.000 1.154 65 Q HN 0.442 nan 8.270 nan 0.000 0.378 66 K N 3.350 123.733 120.400 -0.028 0.000 2.166 66 K HA -0.022 4.298 4.320 0.000 0.000 0.273 66 K C -0.001 176.538 176.600 -0.102 0.000 1.095 66 K CA -0.057 56.175 56.287 -0.091 0.000 0.985 66 K CB 0.291 32.681 32.500 -0.183 0.000 1.172 66 K HN 0.383 nan 8.250 nan 0.000 0.401 67 K N 1.395 121.752 120.400 -0.070 0.000 2.352 67 K HA 0.099 4.419 4.320 0.000 0.000 0.194 67 K C 0.531 177.060 176.600 -0.119 0.000 1.038 67 K CA 0.160 56.402 56.287 -0.075 0.000 1.023 67 K CB 0.646 33.126 32.500 -0.034 0.000 0.840 67 K HN 0.496 nan 8.250 nan 0.000 0.519 68 A N 1.081 123.826 122.820 -0.125 0.000 2.281 68 A HA 0.636 4.956 4.320 0.000 0.000 0.329 68 A C -0.560 176.941 177.584 -0.138 0.000 1.122 68 A CA -0.233 51.726 52.037 -0.130 0.000 0.850 68 A CB 0.914 19.864 19.000 -0.082 0.000 1.207 68 A HN 0.050 nan 8.150 nan 0.000 0.495 69 T N 1.709 116.221 114.554 -0.070 0.000 3.170 69 T HA 0.453 4.803 4.350 0.000 0.000 0.315 69 T C -0.785 173.942 174.700 0.046 0.000 0.967 69 T CA -0.177 61.929 62.100 0.010 0.000 1.024 69 T CB 0.380 69.210 68.868 -0.064 0.000 1.018 69 T HN 0.481 nan 8.240 nan 0.000 0.449 70 L N 3.713 125.043 121.223 0.178 0.000 2.307 70 L HA 0.806 5.146 4.340 0.000 0.000 0.282 70 L C 0.766 177.693 176.870 0.096 0.000 1.051 70 L CA -0.663 54.211 54.840 0.058 0.000 0.804 70 L CB 1.366 43.435 42.059 0.017 0.000 1.197 70 L HN 0.758 nan 8.230 nan 0.000 0.431 71 T N -0.348 114.278 114.554 0.120 0.000 2.841 71 T HA 0.903 5.253 4.350 0.000 0.000 0.296 71 T C -0.885 173.954 174.700 0.232 0.000 1.166 71 T CA -0.825 61.359 62.100 0.140 0.000 1.007 71 T CB 2.306 71.231 68.868 0.095 0.000 1.253 71 T HN 0.777 nan 8.240 nan 0.000 0.511 72 A N 0.529 123.469 122.820 0.200 0.000 2.574 72 A HA 0.687 5.007 4.320 0.000 0.000 0.297 72 A C -1.596 176.100 177.584 0.187 0.000 1.062 72 A CA -0.718 51.443 52.037 0.206 0.000 0.686 72 A CB 1.795 20.848 19.000 0.088 0.000 1.285 72 A HN 0.920 nan 8.150 nan 0.000 0.403 73 D N 1.707 122.239 120.400 0.219 0.000 2.472 73 D HA 0.225 4.865 4.640 0.000 0.000 0.234 73 D C 0.670 177.015 176.300 0.075 0.000 1.088 73 D CA -0.359 53.742 54.000 0.168 0.000 0.882 73 D CB 1.432 42.402 40.800 0.283 0.000 1.037 73 D HN 0.503 nan 8.370 nan 0.000 0.520 74 K N 1.742 122.164 120.400 0.037 0.000 2.103 74 K HA -0.183 4.137 4.320 0.000 0.000 0.207 74 K C 1.798 178.401 176.600 0.006 0.000 1.048 74 K CA 2.009 58.300 56.287 0.008 0.000 0.930 74 K CB 0.001 32.498 32.500 -0.005 0.000 0.716 74 K HN 0.345 nan 8.250 nan 0.000 0.444 75 S N -0.643 115.067 115.700 0.016 0.000 2.382 75 S HA -0.129 4.341 4.470 0.000 0.000 0.228 75 S C 1.691 176.298 174.600 0.012 0.000 1.027 75 S CA 1.176 59.383 58.200 0.011 0.000 0.991 75 S CB -0.395 62.813 63.200 0.014 0.000 0.823 75 S HN 0.387 nan 8.310 nan 0.000 0.469 76 S N -0.091 115.625 115.700 0.026 0.000 2.602 76 S HA 0.415 4.885 4.470 0.000 0.000 0.240 76 S C 0.347 174.943 174.600 -0.007 0.000 0.992 76 S CA -0.080 58.131 58.200 0.019 0.000 0.971 76 S CB -0.249 62.981 63.200 0.049 0.000 0.855 76 S HN 0.261 nan 8.310 nan 0.000 0.481 77 S N 1.281 116.971 115.700 -0.016 0.000 3.491 77 S HA -0.134 4.336 4.470 0.000 0.000 0.371 77 S C 0.008 174.562 174.600 -0.077 0.000 0.980 77 S CA 1.077 59.250 58.200 -0.044 0.000 1.204 77 S CB -1.949 61.218 63.200 -0.056 0.000 0.915 77 S HN 0.796 nan 8.310 nan 0.000 0.482 78 T N 1.500 116.001 114.554 -0.090 0.000 2.824 78 T HA 0.693 5.043 4.350 0.000 0.000 0.282 78 T C 0.065 174.559 174.700 -0.344 0.000 0.993 78 T CA 0.013 61.959 62.100 -0.256 0.000 0.967 78 T CB 1.832 70.490 68.868 -0.351 0.000 0.960 78 T HN 0.501 nan 8.240 nan 0.000 0.441 79 A N 3.008 125.634 122.820 -0.323 0.000 2.312 79 A HA 0.881 5.201 4.320 0.000 0.000 0.326 79 A C -1.075 176.376 177.584 -0.223 0.000 1.172 79 A CA -0.572 51.406 52.037 -0.098 0.000 0.821 79 A CB 0.360 19.436 19.000 0.127 0.000 1.166 79 A HN 0.724 nan 8.150 nan 0.000 0.493 80 F N 0.681 120.735 119.950 0.173 0.000 2.532 80 F HA 0.647 5.174 4.527 0.000 0.000 0.321 80 F C 0.082 175.731 175.800 -0.252 0.000 1.089 80 F CA -0.501 57.502 58.000 0.005 0.000 0.926 80 F CB 2.397 41.375 39.000 -0.037 0.000 1.168 80 F HN 0.545 nan 8.300 nan 0.000 0.459 81 M N 3.750 123.104 119.600 -0.409 0.000 2.093 81 M HA 0.372 4.852 4.480 0.000 0.000 0.297 81 M C -1.411 174.641 176.300 -0.413 0.000 0.938 81 M CA -0.483 54.398 55.300 -0.699 0.000 0.920 81 M CB 1.509 33.149 32.600 -1.600 0.000 1.517 81 M HN 0.751 nan 8.290 nan 0.000 0.427 82 Q N 5.024 124.671 119.800 -0.256 0.000 2.296 82 Q HA 0.549 4.889 4.340 0.000 0.000 0.257 82 Q C -1.921 173.949 176.000 -0.217 0.000 0.942 82 Q CA -0.472 55.211 55.803 -0.200 0.000 0.939 82 Q CB 1.060 29.716 28.738 -0.136 0.000 1.198 82 Q HN 0.846 nan 8.270 nan 0.000 0.429 83 L N 3.359 124.444 121.223 -0.231 0.000 2.295 83 L HA 0.540 4.880 4.340 0.000 0.000 0.285 83 L C -0.323 176.462 176.870 -0.142 0.000 1.035 83 L CA -0.582 54.130 54.840 -0.213 0.000 0.806 83 L CB 1.746 43.631 42.059 -0.289 0.000 1.214 83 L HN 0.732 nan 8.230 nan 0.000 0.426 84 S N 0.153 115.787 115.700 -0.110 0.000 2.542 84 S HA 0.564 5.034 4.470 0.000 0.000 0.293 84 S C -0.176 174.390 174.600 -0.057 0.000 1.089 84 S CA -0.741 57.411 58.200 -0.081 0.000 0.961 84 S CB 1.794 64.947 63.200 -0.080 0.000 1.062 84 S HN 0.575 nan 8.310 nan 0.000 0.483 85 S N 1.189 116.863 115.700 -0.043 0.000 3.436 85 S HA -0.117 4.353 4.470 0.000 0.000 0.393 85 S C 0.058 174.648 174.600 -0.017 0.000 0.914 85 S CA 0.314 58.498 58.200 -0.026 0.000 1.317 85 S CB -1.992 61.193 63.200 -0.025 0.000 0.920 85 S HN 0.686 nan 8.310 nan 0.000 0.564 86 L N 1.253 122.469 121.223 -0.013 0.000 2.421 86 L HA 0.718 5.058 4.340 0.000 0.000 0.263 86 L C 1.102 177.984 176.870 0.020 0.000 1.122 86 L CA -0.503 54.339 54.840 0.004 0.000 0.804 86 L CB 1.044 43.104 42.059 0.002 0.000 1.150 86 L HN 0.593 nan 8.230 nan 0.000 0.457 87 T N -3.845 110.729 114.554 0.034 0.000 2.831 87 T HA 0.187 4.537 4.350 0.000 0.000 0.287 87 T C 0.870 175.602 174.700 0.052 0.000 1.070 87 T CA -0.040 62.083 62.100 0.039 0.000 1.010 87 T CB 1.442 70.331 68.868 0.035 0.000 1.264 87 T HN 0.607 nan 8.240 nan 0.000 0.532 88 S N -0.720 115.012 115.700 0.052 0.000 2.440 88 S HA -0.166 4.304 4.470 0.000 0.000 0.238 88 S C 1.571 176.205 174.600 0.055 0.000 1.010 88 S CA 1.588 59.823 58.200 0.059 0.000 0.972 88 S CB -0.826 62.407 63.200 0.055 0.000 0.774 88 S HN 0.811 nan 8.310 nan 0.000 0.501 89 E N 0.658 120.891 120.200 0.054 0.000 2.347 89 E HA -0.116 4.234 4.350 0.000 0.000 0.196 89 E C 0.643 177.287 176.600 0.073 0.000 1.008 89 E CA 1.007 57.440 56.400 0.055 0.000 0.852 89 E CB -0.063 29.671 29.700 0.058 0.000 0.783 89 E HN 0.593 nan 8.360 nan 0.000 0.505 90 D N 0.202 120.657 120.400 0.092 0.000 2.340 90 D HA 0.018 4.658 4.640 0.000 0.000 0.220 90 D C -0.080 176.335 176.300 0.192 0.000 1.039 90 D CA 0.206 54.299 54.000 0.154 0.000 0.866 90 D CB 0.375 41.250 40.800 0.126 0.000 0.913 90 D HN -0.065 nan 8.370 nan 0.000 0.523 91 S N 0.638 116.404 115.700 0.109 0.000 2.516 91 S HA 0.488 4.958 4.470 0.000 0.000 0.282 91 S C 0.322 174.931 174.600 0.015 0.000 1.286 91 S CA -0.262 57.990 58.200 0.088 0.000 1.066 91 S CB 1.179 64.415 63.200 0.060 0.000 0.884 91 S HN 0.373 nan 8.310 nan 0.000 0.491 92 A N 2.981 125.791 122.820 -0.016 0.000 2.402 92 A HA 0.511 4.831 4.320 0.000 0.000 0.295 92 A C -1.455 175.977 177.584 -0.253 0.000 1.001 92 A CA -0.767 51.153 52.037 -0.195 0.000 0.592 92 A CB 0.352 19.135 19.000 -0.361 0.000 1.404 92 A HN 0.523 nan 8.150 nan 0.000 0.493 93 V N 0.933 120.655 119.914 -0.322 0.000 2.432 93 V HA 0.456 4.576 4.120 0.000 0.000 0.275 93 V C -1.154 174.645 176.094 -0.493 0.000 1.043 93 V CA 0.102 62.197 62.300 -0.342 0.000 0.925 93 V CB 0.505 32.104 31.823 -0.374 0.000 0.985 93 V HN 0.627 nan 8.190 nan 0.000 0.466 94 Y N 4.636 124.829 120.300 -0.178 0.000 2.334 94 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 94 Y C -0.204 175.692 175.900 -0.008 0.000 0.960 94 Y CA -0.518 57.585 58.100 0.005 0.000 1.164 94 Y CB 1.018 39.549 38.460 0.119 0.000 1.155 94 Y HN 0.531 nan 8.280 nan 0.000 0.478 95 Y N 1.934 122.415 120.300 0.302 0.000 2.453 95 Y HA 0.558 5.108 4.550 0.000 0.000 0.326 95 Y C 0.438 176.307 175.900 -0.052 0.000 1.186 95 Y CA -1.214 56.996 58.100 0.183 0.000 1.200 95 Y CB 1.181 39.817 38.460 0.292 0.000 1.247 95 Y HN 0.661 nan 8.280 nan 0.000 0.482 96 c N 0.445 118.937 118.600 -0.180 0.000 2.561 96 c HA 1.026 5.597 4.570 0.000 0.000 0.319 96 c C -0.346 173.437 174.090 -0.513 0.000 1.198 96 c CA -0.837 55.015 56.329 -0.794 0.000 1.665 96 c CB 0.462 42.172 42.510 -1.334 0.000 2.258 96 c HN 1.041 nan 8.230 nan 0.000 0.493 97 A N 2.603 125.035 122.820 -0.647 0.000 2.556 97 A HA 0.896 5.216 4.320 0.000 0.000 0.294 97 A C -0.946 176.427 177.584 -0.351 0.000 1.091 97 A CA -0.660 50.963 52.037 -0.690 0.000 0.704 97 A CB 1.423 19.493 19.000 -1.550 0.000 1.300 97 A HN 1.097 nan 8.150 nan 0.000 0.406 98 R N 1.260 121.639 120.500 -0.201 0.000 2.445 98 R HA 0.498 4.838 4.340 0.000 0.000 0.308 98 R C -1.117 175.241 176.300 0.096 0.000 0.961 98 R CA -0.225 55.871 56.100 -0.006 0.000 0.862 98 R CB 1.213 31.505 30.300 -0.012 0.000 1.144 98 R HN 0.814 nan 8.270 nan 0.000 0.447 99 E N 4.401 124.731 120.200 0.215 0.000 2.199 99 E HA 0.194 4.544 4.350 0.000 0.000 0.265 99 E C -0.285 176.394 176.600 0.132 0.000 0.882 99 E CA -0.679 55.795 56.400 0.124 0.000 0.759 99 E CB 1.110 30.920 29.700 0.183 0.000 1.148 99 E HN 0.548 nan 8.360 nan 0.000 0.412 100 R N 2.335 122.830 120.500 -0.007 0.000 2.386 100 R HA 0.065 4.405 4.340 0.000 0.000 0.216 100 R C 0.938 177.276 176.300 0.064 0.000 1.119 100 R CA 0.724 56.865 56.100 0.068 0.000 1.158 100 R CB -0.616 29.697 30.300 0.022 0.000 1.057 100 R HN 0.838 nan 8.270 nan 0.000 0.489 101 G N 2.108 110.969 108.800 0.101 0.000 2.143 101 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 101 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 101 G C -0.041 174.800 174.900 -0.099 0.000 0.991 101 G CA 0.513 45.663 45.100 0.083 0.000 0.689 101 G HN 0.497 nan 8.290 nan 0.000 0.522 102 D N -1.292 118.971 120.400 -0.228 0.000 2.571 102 D HA 0.440 5.080 4.640 0.000 0.000 0.239 102 D C 1.631 177.742 176.300 -0.315 0.000 1.267 102 D CA 0.220 54.070 54.000 -0.250 0.000 0.823 102 D CB -0.286 40.382 40.800 -0.221 0.000 1.056 102 D HN 1.424 nan 8.370 nan 0.000 0.494 103 G N 0.322 108.906 108.800 -0.361 0.000 2.268 103 G HA2 -0.283 3.677 3.960 0.000 0.000 0.240 103 G HA3 -0.283 3.677 3.960 0.000 0.000 0.240 103 G C 0.031 174.648 174.900 -0.471 0.000 1.010 103 G CA 0.382 45.264 45.100 -0.363 0.000 0.618 103 G HN 0.554 nan 8.290 nan 0.000 0.516 104 Y N -0.880 119.193 120.300 -0.378 0.000 2.509 104 Y HA 0.768 5.318 4.550 0.000 0.000 0.341 104 Y C -0.094 175.574 175.900 -0.387 0.000 1.038 104 Y CA -3.133 54.693 58.100 -0.457 0.000 1.089 104 Y CB 0.833 39.170 38.460 -0.205 0.000 1.241 104 Y HN 0.013 nan 8.280 nan 0.000 0.468 105 F N 2.130 122.119 119.950 0.065 0.000 2.462 105 F HA 0.468 4.995 4.527 0.000 0.000 0.354 105 F C 1.298 177.167 175.800 0.114 0.000 1.192 105 F CA -0.366 57.558 58.000 -0.127 0.000 1.173 105 F CB 0.700 39.418 39.000 -0.470 0.000 1.402 105 F HN 0.912 nan 8.300 nan 0.000 0.595 106 A N 2.552 125.552 122.820 0.300 0.000 1.972 106 A HA -0.009 4.311 4.320 0.000 0.000 0.219 106 A C 0.747 178.488 177.584 0.261 0.000 1.169 106 A CA 1.423 53.659 52.037 0.332 0.000 0.635 106 A CB -0.040 19.132 19.000 0.287 0.000 0.810 106 A HN 0.492 nan 8.150 nan 0.000 0.446 107 V N -2.146 117.856 119.914 0.146 0.000 2.851 107 V HA 0.644 4.764 4.120 0.000 0.000 0.307 107 V C -2.219 173.876 176.094 0.002 0.000 1.129 107 V CA -1.200 61.197 62.300 0.162 0.000 0.932 107 V CB 1.551 33.438 31.823 0.106 0.000 1.024 107 V HN 0.393 nan 8.190 nan 0.000 0.426 108 W N 3.232 124.527 121.300 -0.007 0.000 2.719 108 W HA 0.852 5.512 4.660 0.000 0.000 0.352 108 W C 0.672 177.182 176.519 -0.015 0.000 1.085 108 W CA -0.154 57.161 57.345 -0.050 0.000 1.187 108 W CB 1.789 31.181 29.460 -0.113 0.000 1.417 108 W HN 0.927 nan 8.180 nan 0.000 0.557 109 G N 0.079 109.019 108.800 0.234 0.000 2.580 109 G HA2 0.461 4.421 3.960 0.000 0.000 0.278 109 G HA3 0.461 4.421 3.960 0.000 0.000 0.278 109 G C 0.544 175.608 174.900 0.274 0.000 1.212 109 G CA -0.151 45.046 45.100 0.162 0.000 0.939 109 G HN 0.707 nan 8.290 nan 0.000 0.513 110 A N -1.130 121.793 122.820 0.172 0.000 2.119 110 A HA 0.513 4.833 4.320 0.000 0.000 0.216 110 A C 1.512 179.185 177.584 0.148 0.000 1.152 110 A CA 1.438 53.575 52.037 0.168 0.000 0.708 110 A CB -0.890 18.155 19.000 0.075 0.000 0.805 110 A HN 2.564 nan 8.150 nan 0.000 0.460 111 G N -1.779 107.071 108.800 0.084 0.000 2.777 111 G HA2 -0.000 3.960 3.960 0.000 0.000 0.686 111 G HA3 -0.000 3.960 3.960 0.000 0.000 0.686 111 G C -0.391 174.440 174.900 -0.116 0.000 1.177 111 G CA -0.315 44.678 45.100 -0.179 0.000 0.775 111 G HN 0.600 nan 8.290 nan 0.000 0.613 112 T N 2.460 116.986 114.554 -0.047 0.000 2.749 112 T HA 0.591 4.941 4.350 0.000 0.000 0.287 112 T C 0.639 175.341 174.700 0.004 0.000 0.970 112 T CA 0.015 62.120 62.100 0.008 0.000 0.980 112 T CB 1.260 70.179 68.868 0.084 0.000 0.924 112 T HN 0.741 nan 8.240 nan 0.000 0.456 113 T N 3.773 118.304 114.554 -0.038 0.000 2.737 113 T HA 0.332 4.682 4.350 0.000 0.000 0.296 113 T C 0.173 174.876 174.700 0.005 0.000 0.922 113 T CA -0.349 61.727 62.100 -0.041 0.000 1.079 113 T CB 0.199 69.018 68.868 -0.082 0.000 0.892 113 T HN 0.297 nan 8.240 nan 0.000 0.514 114 V N 4.802 124.765 119.914 0.083 0.000 2.398 114 V HA 0.441 4.561 4.120 0.000 0.000 0.286 114 V C 0.332 176.463 176.094 0.061 0.000 1.026 114 V CA -0.667 61.691 62.300 0.097 0.000 0.868 114 V CB 1.746 33.701 31.823 0.219 0.000 0.982 114 V HN 0.911 nan 8.190 nan 0.000 0.443 115 T N 4.335 118.895 114.554 0.010 0.000 2.809 115 T HA 0.483 4.833 4.350 0.000 0.000 0.284 115 T C -0.381 174.345 174.700 0.043 0.000 0.992 115 T CA -0.416 61.688 62.100 0.008 0.000 0.957 115 T CB 1.584 70.396 68.868 -0.093 0.000 0.942 115 T HN 0.301 nan 8.240 nan 0.000 0.439 116 V N 3.364 123.326 119.914 0.079 0.000 2.348 116 V HA 0.753 4.873 4.120 0.000 0.000 0.270 116 V C 0.199 176.371 176.094 0.129 0.000 1.037 116 V CA -0.224 62.128 62.300 0.087 0.000 0.872 116 V CB 0.870 32.737 31.823 0.072 0.000 1.002 116 V HN 0.967 nan 8.190 nan 0.000 0.464 117 S N 2.987 118.782 115.700 0.158 0.000 2.578 117 S HA 0.340 4.810 4.470 0.000 0.000 0.272 117 S C 0.616 175.316 174.600 0.167 0.000 1.145 117 S CA -0.108 58.213 58.200 0.201 0.000 0.835 117 S CB 2.146 65.590 63.200 0.405 0.000 1.104 117 S HN 0.526 nan 8.310 nan 0.000 0.458 118 S N 1.380 117.138 115.700 0.096 0.000 2.496 118 S HA 0.322 4.792 4.470 0.000 0.000 0.224 118 S C 1.152 175.776 174.600 0.039 0.000 0.996 118 S CA 0.484 58.717 58.200 0.055 0.000 0.927 118 S CB -0.352 62.857 63.200 0.015 0.000 0.774 118 S HN 0.982 nan 8.310 nan 0.000 0.524 119 A N 2.236 125.054 122.820 -0.004 0.000 2.407 119 A HA 0.355 4.675 4.320 0.000 0.000 0.257 119 A C 0.369 177.997 177.584 0.073 0.000 1.131 119 A CA -0.014 51.931 52.037 -0.153 0.000 0.803 119 A CB 0.049 18.565 19.000 -0.807 0.000 1.083 119 A HN 0.378 nan 8.150 nan 0.000 0.512 120 K N -0.943 119.487 120.400 0.050 0.000 2.267 120 K HA 0.636 4.956 4.320 0.000 0.000 0.246 120 K C -0.491 176.311 176.600 0.337 0.000 0.954 120 K CA -0.467 55.928 56.287 0.179 0.000 0.824 120 K CB 0.224 32.773 32.500 0.081 0.000 1.167 120 K HN 0.368 nan 8.250 nan 0.000 0.431 121 T N 1.651 116.380 114.554 0.292 0.000 2.940 121 T HA 0.283 4.633 4.350 0.000 0.000 0.309 121 T C -0.452 174.405 174.700 0.261 0.000 1.056 121 T CA -0.008 62.277 62.100 0.309 0.000 1.137 121 T CB 0.134 69.124 68.868 0.203 0.000 0.976 121 T HN 0.582 nan 8.240 nan 0.000 0.547 122 T N 5.342 120.077 114.554 0.302 0.000 3.293 122 T HA 0.371 4.721 4.350 0.000 0.000 0.320 122 T C -2.664 172.093 174.700 0.096 0.000 0.995 122 T CA -0.963 61.246 62.100 0.183 0.000 1.041 122 T CB 1.893 70.857 68.868 0.160 0.000 1.058 122 T HN 0.353 nan 8.240 nan 0.000 0.453 123 P HA 0.336 nan 4.420 nan 0.000 0.272 123 P C -2.755 174.472 177.300 -0.122 0.000 1.240 123 P CA -1.394 61.645 63.100 -0.100 0.000 0.791 123 P CB 0.101 31.810 31.700 0.014 0.000 0.978 124 P HA 0.201 nan 4.420 nan 0.000 0.281 124 P C -0.698 176.532 177.300 -0.117 0.000 1.264 124 P CA -0.466 62.588 63.100 -0.077 0.000 0.824 124 P CB 0.891 32.525 31.700 -0.111 0.000 1.092 125 S N 0.080 115.691 115.700 -0.149 0.000 2.437 125 S HA 0.362 4.832 4.470 0.000 0.000 0.305 125 S C -0.151 174.142 174.600 -0.513 0.000 1.109 125 S CA -0.564 57.421 58.200 -0.357 0.000 1.099 125 S CB 0.601 63.555 63.200 -0.411 0.000 1.004 125 S HN 0.180 nan 8.310 nan 0.000 0.475 126 V N 5.116 124.739 119.914 -0.485 0.000 2.311 126 V HA 0.371 4.491 4.120 0.000 0.000 0.275 126 V C -1.178 174.713 176.094 -0.339 0.000 1.022 126 V CA -0.659 61.437 62.300 -0.340 0.000 0.830 126 V CB -0.246 31.461 31.823 -0.194 0.000 1.012 126 V HN 0.739 nan 8.190 nan 0.000 0.452 127 Y N 6.525 126.847 120.300 0.037 0.000 2.387 127 Y HA 0.567 5.117 4.550 0.000 0.000 0.330 127 Y C -1.869 174.069 175.900 0.063 0.000 1.133 127 Y CA -3.017 55.111 58.100 0.047 0.000 1.152 127 Y CB 1.316 39.805 38.460 0.049 0.000 1.215 127 Y HN 0.394 nan 8.280 nan 0.000 0.466 128 P HA 0.328 nan 4.420 nan 0.000 0.276 128 P C -1.099 176.305 177.300 0.174 0.000 1.252 128 P CA -0.319 62.894 63.100 0.188 0.000 0.802 128 P CB 1.626 33.431 31.700 0.174 0.000 1.035 129 L N 0.577 121.890 121.223 0.149 0.000 2.529 129 L HA 0.531 4.871 4.340 0.000 0.000 0.258 129 L C -0.106 176.788 176.870 0.040 0.000 1.032 129 L CA -0.477 54.423 54.840 0.101 0.000 0.899 129 L CB 1.300 43.423 42.059 0.108 0.000 1.174 129 L HN 0.374 nan 8.230 nan 0.000 0.458 130 A N 3.039 125.896 122.820 0.061 0.000 2.320 130 A HA 0.979 5.299 4.320 0.000 0.000 0.334 130 A C -2.505 175.114 177.584 0.058 0.000 1.147 130 A CA -1.467 50.597 52.037 0.044 0.000 0.820 130 A CB 0.654 19.791 19.000 0.227 0.000 1.218 130 A HN 0.363 nan 8.150 nan 0.000 0.482 131 P HA 0.336 nan 4.420 nan 0.000 0.270 131 P C 0.506 177.858 177.300 0.087 0.000 1.223 131 P CA 0.106 63.240 63.100 0.057 0.000 0.785 131 P CB 0.517 32.254 31.700 0.061 0.000 0.923 132 G N -0.334 108.503 108.800 0.061 0.000 2.562 132 G HA2 0.266 4.226 3.960 0.000 0.000 0.275 132 G HA3 0.266 4.226 3.960 0.000 0.000 0.275 132 G C 1.167 176.103 174.900 0.060 0.000 1.196 132 G CA 0.044 45.178 45.100 0.056 0.000 0.908 132 G HN 0.508 nan 8.290 nan 0.000 0.524 133 S N -0.443 115.287 115.700 0.049 0.000 2.383 133 S HA -0.062 4.408 4.470 0.000 0.000 0.229 133 S C 2.045 176.667 174.600 0.037 0.000 1.030 133 S CA 1.452 59.678 58.200 0.044 0.000 1.002 133 S CB -0.208 63.011 63.200 0.032 0.000 0.829 133 S HN 1.077 nan 8.310 nan 0.000 0.467 134 A N 0.751 123.590 122.820 0.031 0.000 2.370 134 A HA 0.742 5.062 4.320 0.000 0.000 0.238 134 A C 0.860 178.460 177.584 0.027 0.000 1.289 134 A CA 0.115 52.167 52.037 0.026 0.000 0.885 134 A CB -0.665 18.346 19.000 0.019 0.000 0.961 134 A HN 0.758 nan 8.150 nan 0.000 0.499 135 A N 0.010 122.851 122.820 0.035 0.000 2.269 135 A HA 0.604 4.924 4.320 0.000 0.000 0.302 135 A C 0.406 178.013 177.584 0.039 0.000 1.266 135 A CA 0.271 52.328 52.037 0.034 0.000 0.894 135 A CB -0.153 18.869 19.000 0.037 0.000 1.147 135 A HN 0.843 nan 8.150 nan 0.000 0.537 136 Q N 1.363 121.181 119.800 0.030 0.000 2.288 136 Q HA 0.569 4.909 4.340 0.000 0.000 0.254 136 Q C 0.418 176.437 176.000 0.032 0.000 0.932 136 Q CA 0.005 55.826 55.803 0.030 0.000 0.902 136 Q CB 0.123 28.875 28.738 0.022 0.000 1.203 136 Q HN 1.377 nan 8.270 nan 0.000 0.415 137 T N -0.593 113.985 114.554 0.039 0.000 2.943 137 T HA 0.645 4.995 4.350 0.000 0.000 0.284 137 T C 0.261 174.978 174.700 0.028 0.000 1.015 137 T CA -0.333 61.790 62.100 0.038 0.000 1.042 137 T CB 1.196 70.101 68.868 0.062 0.000 1.055 137 T HN 0.899 nan 8.240 nan 0.000 0.500 138 N N -0.166 118.546 118.700 0.021 0.000 2.867 138 N HA 0.145 4.885 4.740 0.000 0.000 0.326 138 N C 1.466 176.986 175.510 0.017 0.000 1.355 138 N CA -0.046 53.013 53.050 0.015 0.000 0.830 138 N CB 0.558 39.050 38.487 0.009 0.000 1.152 138 N HN 0.681 nan 8.380 nan 0.000 0.569 139 S N -1.319 114.388 115.700 0.011 0.000 2.537 139 S HA 0.047 4.517 4.470 0.000 0.000 0.240 139 S C 0.660 175.265 174.600 0.009 0.000 0.981 139 S CA 0.488 58.694 58.200 0.011 0.000 0.948 139 S CB -0.424 62.780 63.200 0.006 0.000 0.759 139 S HN 0.481 nan 8.310 nan 0.000 0.531 140 M N 0.725 120.327 119.600 0.003 0.000 2.593 140 M HA 0.618 5.099 4.480 0.000 0.000 0.290 140 M C -0.919 175.373 176.300 -0.013 0.000 1.244 140 M CA -0.849 54.444 55.300 -0.011 0.000 0.857 140 M CB 1.800 34.383 32.600 -0.029 0.000 1.738 140 M HN 0.005 nan 8.290 nan 0.000 0.461 141 V N 0.731 120.623 119.914 -0.038 0.000 2.876 141 V HA 0.810 4.930 4.120 0.000 0.000 0.312 141 V C -1.093 174.900 176.094 -0.168 0.000 1.085 141 V CA -0.090 62.171 62.300 -0.065 0.000 0.945 141 V CB 2.466 34.286 31.823 -0.005 0.000 1.017 141 V HN 0.949 nan 8.190 nan 0.000 0.428 142 T N 7.448 121.888 114.554 -0.189 0.000 2.809 142 T HA 0.674 5.024 4.350 0.000 0.000 0.284 142 T C -0.530 173.984 174.700 -0.310 0.000 0.992 142 T CA -0.202 61.755 62.100 -0.238 0.000 0.957 142 T CB 0.953 69.737 68.868 -0.139 0.000 0.942 142 T HN 0.587 nan 8.240 nan 0.000 0.439 143 L N 1.643 122.610 121.223 -0.426 0.000 2.256 143 L HA 1.009 5.349 4.340 0.000 0.000 0.261 143 L C 0.686 177.371 176.870 -0.308 0.000 1.022 143 L CA -1.002 53.581 54.840 -0.429 0.000 0.828 143 L CB 2.046 43.712 42.059 -0.655 0.000 1.374 143 L HN 0.822 nan 8.230 nan 0.000 0.436 144 G N -1.006 107.749 108.800 -0.075 0.000 2.561 144 G HA2 0.551 4.511 3.960 0.000 0.000 0.310 144 G HA3 0.551 4.511 3.960 0.000 0.000 0.310 144 G C -1.934 173.228 174.900 0.436 0.000 1.292 144 G CA -0.120 45.093 45.100 0.189 0.000 0.811 144 G HN 0.979 nan 8.290 nan 0.000 0.482 145 c N -0.926 117.923 118.600 0.416 0.000 3.046 145 c HA 0.698 5.268 4.570 0.000 0.000 0.388 145 c C -0.970 173.237 174.090 0.195 0.000 1.041 145 c CA -1.004 55.478 56.329 0.255 0.000 1.241 145 c CB 0.397 42.985 42.510 0.131 0.000 1.638 145 c HN 1.238 nan 8.230 nan 0.000 0.539 146 L N 4.786 126.118 121.223 0.182 0.000 2.283 146 L HA 0.683 5.023 4.340 0.000 0.000 0.287 146 L C -0.308 176.630 176.870 0.114 0.000 1.073 146 L CA 0.174 55.124 54.840 0.183 0.000 0.822 146 L CB 0.963 43.171 42.059 0.248 0.000 1.186 146 L HN 0.700 nan 8.230 nan 0.000 0.436 147 V N 6.229 126.215 119.914 0.120 0.000 2.318 147 V HA 0.419 4.539 4.120 0.000 0.000 0.271 147 V C 0.115 176.333 176.094 0.207 0.000 1.030 147 V CA -0.529 61.826 62.300 0.092 0.000 0.844 147 V CB 0.636 32.501 31.823 0.070 0.000 1.015 147 V HN 0.802 nan 8.190 nan 0.000 0.460 148 K N 3.424 123.913 120.400 0.147 0.000 2.375 148 K HA 0.672 4.992 4.320 0.000 0.000 0.249 148 K C 0.471 177.151 176.600 0.134 0.000 0.942 148 K CA 0.007 56.392 56.287 0.163 0.000 0.806 148 K CB 1.954 34.555 32.500 0.169 0.000 1.227 148 K HN 0.878 nan 8.250 nan 0.000 0.430 149 G N 3.123 111.969 108.800 0.078 0.000 2.353 149 G HA2 -0.255 3.705 3.960 0.000 0.000 0.294 149 G HA3 -0.255 3.705 3.960 0.000 0.000 0.294 149 G C -0.997 173.961 174.900 0.095 0.000 1.077 149 G CA 0.884 46.010 45.100 0.043 0.000 1.098 149 G HN 0.647 nan 8.290 nan 0.000 0.511 150 Y N -1.538 118.792 120.300 0.050 0.000 2.570 150 Y HA 0.876 5.426 4.550 0.000 0.000 0.345 150 Y C -0.238 175.829 175.900 0.278 0.000 1.014 150 Y CA -2.825 55.272 58.100 -0.006 0.000 1.063 150 Y CB 1.114 39.408 38.460 -0.277 0.000 1.272 150 Y HN 0.183 nan 8.280 nan 0.000 0.477 151 F N 2.741 122.892 119.950 0.335 0.000 2.635 151 F HA 0.798 5.325 4.527 0.000 0.000 0.362 151 F C -1.873 174.239 175.800 0.520 0.000 1.182 151 F CA -2.194 56.023 58.000 0.360 0.000 1.119 151 F CB 0.433 39.545 39.000 0.187 0.000 1.713 151 F HN 0.523 nan 8.300 nan 0.000 0.512 152 P HA -0.304 nan 4.420 nan 0.000 0.299 152 P C -0.392 176.825 177.300 -0.138 0.000 1.966 152 P CA 2.567 65.290 63.100 -0.629 0.000 1.763 152 P CB -0.038 31.494 31.700 -0.281 0.000 0.244 153 E N -3.260 116.915 120.200 -0.041 0.000 2.714 153 E HA 0.158 4.508 4.350 0.000 0.000 0.240 153 E C -2.422 174.234 176.600 0.093 0.000 1.102 153 E CA -0.083 56.346 56.400 0.048 0.000 1.758 153 E CB -0.950 28.452 29.700 -0.497 0.000 2.849 153 E HN 0.216 nan 8.360 nan 0.000 1.071 154 P HA 0.081 nan 4.420 nan 0.000 0.263 154 P C -0.709 176.527 177.300 -0.106 0.000 1.175 154 P CA 0.541 63.597 63.100 -0.075 0.000 0.761 154 P CB 0.991 32.633 31.700 -0.097 0.000 0.794 155 V N -0.016 119.810 119.914 -0.147 0.000 2.733 155 V HA 0.606 4.726 4.120 0.000 0.000 0.306 155 V C -0.569 175.445 176.094 -0.133 0.000 1.084 155 V CA -0.514 61.659 62.300 -0.212 0.000 0.905 155 V CB 1.943 33.483 31.823 -0.472 0.000 1.010 155 V HN 0.369 nan 8.190 nan 0.000 0.424 156 T N 4.079 118.562 114.554 -0.117 0.000 2.772 156 T HA 0.626 4.976 4.350 0.000 0.000 0.288 156 T C -0.257 174.375 174.700 -0.113 0.000 0.994 156 T CA -0.325 61.721 62.100 -0.090 0.000 0.951 156 T CB 1.350 70.174 68.868 -0.073 0.000 0.933 156 T HN 0.708 nan 8.240 nan 0.000 0.447 157 V N 4.820 124.670 119.914 -0.106 0.000 2.394 157 V HA 0.670 4.790 4.120 0.000 0.000 0.282 157 V C 0.621 176.611 176.094 -0.173 0.000 1.031 157 V CA -0.688 61.507 62.300 -0.176 0.000 0.881 157 V CB 1.449 33.183 31.823 -0.149 0.000 0.982 157 V HN 1.085 nan 8.190 nan 0.000 0.451 158 T N 0.479 114.868 114.554 -0.276 0.000 2.907 158 T HA 0.725 5.075 4.350 0.000 0.000 0.290 158 T C -1.368 173.102 174.700 -0.384 0.000 1.066 158 T CA -0.781 61.213 62.100 -0.176 0.000 1.012 158 T CB 1.821 70.638 68.868 -0.086 0.000 1.184 158 T HN 0.450 nan 8.240 nan 0.000 0.522 159 W N 0.764 122.047 121.300 -0.027 0.000 2.600 159 W HA 0.561 5.221 4.660 0.000 0.000 0.325 159 W C -0.153 176.357 176.519 -0.014 0.000 1.034 159 W CA -0.404 56.926 57.345 -0.025 0.000 1.226 159 W CB 0.997 30.433 29.460 -0.041 0.000 1.379 159 W HN 0.815 nan 8.180 nan 0.000 0.466 160 N N 1.961 120.767 118.700 0.177 0.000 2.738 160 N HA -0.230 4.510 4.740 0.000 0.000 0.249 160 N C 0.184 175.730 175.510 0.060 0.000 1.047 160 N CA 1.559 54.678 53.050 0.115 0.000 0.707 160 N CB -1.681 36.886 38.487 0.133 0.000 0.937 160 N HN 0.523 nan 8.380 nan 0.000 0.545 161 S N -2.709 113.001 115.700 0.017 0.000 3.521 161 S HA -0.156 4.314 4.470 0.000 0.000 0.328 161 S C 1.388 175.994 174.600 0.010 0.000 1.165 161 S CA 1.825 60.024 58.200 -0.002 0.000 0.941 161 S CB -1.501 61.701 63.200 0.003 0.000 0.951 161 S HN 1.698 nan 8.310 nan 0.000 0.539 162 G N -0.423 108.394 108.800 0.029 0.000 2.213 162 G HA2 -0.333 3.627 3.960 0.000 0.000 0.236 162 G HA3 -0.333 3.627 3.960 0.000 0.000 0.236 162 G C 0.890 175.819 174.900 0.048 0.000 0.991 162 G CA 0.835 45.957 45.100 0.037 0.000 0.629 162 G HN 1.632 nan 8.290 nan 0.000 0.517 163 S N -1.016 114.715 115.700 0.053 0.000 2.481 163 S HA 0.392 4.862 4.470 0.000 0.000 0.231 163 S C 0.905 175.537 174.600 0.055 0.000 0.996 163 S CA 1.146 59.375 58.200 0.047 0.000 0.942 163 S CB 0.317 63.543 63.200 0.044 0.000 0.768 163 S HN 1.024 nan 8.310 nan 0.000 0.520 164 L N 2.058 123.332 121.223 0.085 0.000 2.313 164 L HA 0.585 4.925 4.340 0.000 0.000 0.273 164 L C 0.808 177.723 176.870 0.074 0.000 1.028 164 L CA -0.151 54.734 54.840 0.075 0.000 0.871 164 L CB 1.129 43.252 42.059 0.107 0.000 1.242 164 L HN 0.189 nan 8.230 nan 0.000 0.434 165 S N 1.431 117.150 115.700 0.032 0.000 2.545 165 S HA 0.242 4.712 4.470 0.000 0.000 0.232 165 S C 0.770 175.359 174.600 -0.019 0.000 1.070 165 S CA 0.114 58.328 58.200 0.023 0.000 0.923 165 S CB 0.235 63.448 63.200 0.021 0.000 0.806 165 S HN 0.608 nan 8.310 nan 0.000 0.506 166 S N 0.780 116.460 115.700 -0.034 0.000 2.576 166 S HA 0.503 4.973 4.470 0.000 0.000 0.276 166 S C 0.985 175.520 174.600 -0.109 0.000 1.339 166 S CA 0.285 58.452 58.200 -0.055 0.000 1.039 166 S CB 0.823 63.998 63.200 -0.041 0.000 0.902 166 S HN 1.037 nan 8.310 nan 0.000 0.516 167 G N 1.003 109.728 108.800 -0.124 0.000 2.143 167 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 167 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 167 G C -0.111 174.585 174.900 -0.340 0.000 0.991 167 G CA 0.101 45.081 45.100 -0.200 0.000 0.689 167 G HN 0.672 nan 8.290 nan 0.000 0.522 168 V N 2.253 121.998 119.914 -0.283 0.000 2.628 168 V HA 0.853 4.973 4.120 0.000 0.000 0.306 168 V C 0.143 176.091 176.094 -0.244 0.000 1.045 168 V CA -0.329 61.769 62.300 -0.337 0.000 0.905 168 V CB 1.881 33.616 31.823 -0.147 0.000 0.997 168 V HN 0.663 nan 8.190 nan 0.000 0.436 169 H N 0.242 119.225 119.070 -0.144 0.000 3.137 169 H HA 0.416 4.972 4.556 0.000 0.000 0.336 169 H C -1.446 173.692 175.328 -0.316 0.000 1.055 169 H CA -0.702 55.214 56.048 -0.219 0.000 1.349 169 H CB 1.468 31.055 29.762 -0.291 0.000 1.939 169 H HN 0.452 nan 8.280 nan 0.000 0.487 170 T N 3.991 118.503 114.554 -0.071 0.000 2.795 170 T HA 0.316 4.666 4.350 0.000 0.000 0.282 170 T C 0.029 174.632 174.700 -0.162 0.000 0.980 170 T CA -0.465 61.601 62.100 -0.057 0.000 1.012 170 T CB 0.423 69.325 68.868 0.057 0.000 0.936 170 T HN 0.256 nan 8.240 nan 0.000 0.457 171 F N 3.123 123.151 119.950 0.129 0.000 2.410 171 F HA 0.376 4.903 4.527 0.000 0.000 0.334 171 F C -1.671 174.176 175.800 0.078 0.000 1.134 171 F CA -2.292 55.759 58.000 0.085 0.000 1.227 171 F CB -0.175 38.875 39.000 0.082 0.000 1.194 171 F HN 0.332 nan 8.300 nan 0.000 0.571 172 P HA 0.167 nan 4.420 nan 0.000 0.269 172 P C -0.880 176.525 177.300 0.174 0.000 1.209 172 P CA -0.207 62.985 63.100 0.152 0.000 0.776 172 P CB 0.530 32.302 31.700 0.119 0.000 0.876 173 A N 2.345 125.250 122.820 0.143 0.000 2.332 173 A HA 0.492 4.812 4.320 0.000 0.000 0.258 173 A C 0.023 177.718 177.584 0.185 0.000 1.087 173 A CA -0.250 51.889 52.037 0.171 0.000 0.802 173 A CB 0.072 19.153 19.000 0.136 0.000 1.042 173 A HN 0.466 nan 8.150 nan 0.000 0.489 174 V N 0.001 120.030 119.914 0.191 0.000 2.628 174 V HA 0.762 4.882 4.120 0.000 0.000 0.306 174 V C -0.617 175.566 176.094 0.148 0.000 1.045 174 V CA -0.942 61.450 62.300 0.152 0.000 0.905 174 V CB 1.295 33.162 31.823 0.074 0.000 0.997 174 V HN 0.972 nan 8.190 nan 0.000 0.436 175 L N 3.651 124.915 121.223 0.068 0.000 2.296 175 L HA 0.733 5.073 4.340 0.000 0.000 0.286 175 L C -0.359 176.419 176.870 -0.153 0.000 1.023 175 L CA 0.186 54.910 54.840 -0.193 0.000 0.812 175 L CB 1.272 43.154 42.059 -0.296 0.000 1.223 175 L HN 1.034 nan 8.230 nan 0.000 0.421 176 Q N 2.742 122.426 119.800 -0.194 0.000 2.268 176 Q HA 0.423 4.763 4.340 0.000 0.000 0.266 176 Q C -0.065 175.842 176.000 -0.156 0.000 1.006 176 Q CA 0.140 55.863 55.803 -0.132 0.000 0.824 176 Q CB 1.647 30.337 28.738 -0.081 0.000 1.306 176 Q HN 0.937 nan 8.270 nan 0.000 0.424 177 S N 2.434 118.051 115.700 -0.138 0.000 3.581 177 S HA -0.237 4.233 4.470 0.000 0.000 0.354 177 S C -0.241 174.239 174.600 -0.200 0.000 1.059 177 S CA 1.438 59.554 58.200 -0.141 0.000 1.060 177 S CB -1.772 61.366 63.200 -0.104 0.000 0.908 177 S HN 1.055 nan 8.310 nan 0.000 0.475 178 D N -1.325 118.912 120.400 -0.271 0.000 3.099 178 D HA -0.123 4.517 4.640 0.000 0.000 0.213 178 D C -0.248 175.808 176.300 -0.407 0.000 1.121 178 D CA 1.590 55.345 54.000 -0.408 0.000 0.951 178 D CB -1.437 39.109 40.800 -0.423 0.000 1.102 178 D HN 0.830 nan 8.370 nan 0.000 0.423 179 L N 0.087 121.117 121.223 -0.322 0.000 2.431 179 L HA 0.497 4.837 4.340 0.000 0.000 0.266 179 L C -0.353 176.312 176.870 -0.341 0.000 0.978 179 L CA -1.075 53.625 54.840 -0.233 0.000 0.822 179 L CB 1.428 43.410 42.059 -0.128 0.000 1.310 179 L HN -0.133 nan 8.230 nan 0.000 0.409 180 Y N 0.656 120.749 120.300 -0.345 0.000 2.335 180 Y HA 0.575 5.125 4.550 0.000 0.000 0.323 180 Y C 0.477 176.047 175.900 -0.549 0.000 1.224 180 Y CA -0.132 57.646 58.100 -0.536 0.000 1.241 180 Y CB 2.070 39.994 38.460 -0.893 0.000 1.235 180 Y HN 0.409 nan 8.280 nan 0.000 0.492 181 T N 3.685 118.208 114.554 -0.053 0.000 2.982 181 T HA 0.628 4.978 4.350 0.000 0.000 0.321 181 T C -1.571 173.232 174.700 0.171 0.000 1.229 181 T CA -0.735 61.414 62.100 0.081 0.000 1.044 181 T CB 1.325 70.233 68.868 0.065 0.000 1.184 181 T HN 0.512 nan 8.240 nan 0.000 0.477 182 L N -0.611 120.757 121.223 0.241 0.000 2.765 182 L HA 1.031 5.371 4.340 0.000 0.000 0.263 182 L C -0.958 176.059 176.870 0.244 0.000 1.068 182 L CA -0.768 54.219 54.840 0.245 0.000 0.903 182 L CB 1.565 43.794 42.059 0.283 0.000 1.512 182 L HN 0.519 nan 8.230 nan 0.000 0.404 183 S N -0.417 115.467 115.700 0.306 0.000 2.569 183 S HA 0.820 5.290 4.470 0.000 0.000 0.280 183 S C -1.230 173.642 174.600 0.453 0.000 1.111 183 S CA -0.576 57.822 58.200 0.330 0.000 0.887 183 S CB 1.815 65.180 63.200 0.276 0.000 1.095 183 S HN 0.913 nan 8.310 nan 0.000 0.476 184 S N 1.241 117.174 115.700 0.388 0.000 2.513 184 S HA 0.766 5.236 4.470 0.000 0.000 0.299 184 S C -0.689 174.160 174.600 0.415 0.000 1.087 184 S CA -0.481 57.955 58.200 0.394 0.000 1.012 184 S CB 1.368 64.814 63.200 0.409 0.000 1.044 184 S HN 0.721 nan 8.310 nan 0.000 0.485 185 S N 3.051 118.858 115.700 0.179 0.000 2.532 185 S HA 0.823 5.293 4.470 0.000 0.000 0.301 185 S C -1.038 173.246 174.600 -0.526 0.000 1.083 185 S CA -0.550 57.593 58.200 -0.096 0.000 1.025 185 S CB 1.502 64.702 63.200 -0.001 0.000 1.056 185 S HN 1.014 nan 8.310 nan 0.000 0.494 186 V N 2.778 122.235 119.914 -0.763 0.000 2.925 186 V HA 0.814 4.934 4.120 0.000 0.000 0.311 186 V C -1.183 174.544 176.094 -0.611 0.000 1.104 186 V CA -0.108 61.631 62.300 -0.935 0.000 0.954 186 V CB 2.383 33.199 31.823 -1.679 0.000 1.022 186 V HN 1.047 nan 8.190 nan 0.000 0.427 187 T N 5.274 119.552 114.554 -0.460 0.000 2.949 187 T HA 0.598 4.948 4.350 0.000 0.000 0.300 187 T C -0.809 173.756 174.700 -0.224 0.000 0.988 187 T CA -0.219 61.696 62.100 -0.308 0.000 0.993 187 T CB 1.212 69.939 68.868 -0.234 0.000 0.984 187 T HN 1.158 nan 8.240 nan 0.000 0.442 188 V N 2.097 121.900 119.914 -0.185 0.000 2.960 188 V HA 0.836 4.956 4.120 0.000 0.000 0.315 188 V C -3.002 173.066 176.094 -0.043 0.000 1.087 188 V CA -3.414 58.826 62.300 -0.099 0.000 0.982 188 V CB 1.618 33.400 31.823 -0.068 0.000 1.039 188 V HN 0.438 nan 8.190 nan 0.000 0.437 189 P HA 0.105 nan 4.420 nan 0.000 0.264 189 P C 1.051 178.378 177.300 0.046 0.000 1.183 189 P CA 0.737 63.844 63.100 0.011 0.000 0.763 189 P CB 0.754 32.462 31.700 0.014 0.000 0.807 190 S N 1.367 117.097 115.700 0.050 0.000 2.419 190 S HA -0.192 4.278 4.470 0.000 0.000 0.235 190 S C 1.788 176.450 174.600 0.104 0.000 1.019 190 S CA 1.601 59.856 58.200 0.092 0.000 0.982 190 S CB -1.263 61.979 63.200 0.070 0.000 0.789 190 S HN 0.547 nan 8.310 nan 0.000 0.490 191 S N 1.976 117.715 115.700 0.066 0.000 2.428 191 S HA -0.038 4.432 4.470 0.000 0.000 0.230 191 S C 1.852 176.486 174.600 0.057 0.000 1.014 191 S CA 0.938 59.167 58.200 0.049 0.000 0.957 191 S CB -0.729 62.489 63.200 0.030 0.000 0.784 191 S HN 0.720 nan 8.310 nan 0.000 0.499 192 S N -0.500 115.248 115.700 0.081 0.000 2.575 192 S HA 0.091 4.561 4.470 0.000 0.000 0.215 192 S C 0.963 175.662 174.600 0.164 0.000 0.966 192 S CA -0.245 58.009 58.200 0.090 0.000 0.911 192 S CB -0.501 62.743 63.200 0.074 0.000 0.780 192 S HN 0.733 nan 8.310 nan 0.000 0.514 193 W N 3.033 124.328 121.300 -0.009 0.000 1.936 193 W HA 0.241 4.902 4.660 0.000 0.000 0.286 193 W C -1.762 174.762 176.519 0.007 0.000 0.911 193 W CA 1.015 58.358 57.345 -0.004 0.000 1.083 193 W CB -1.536 27.917 29.460 -0.012 0.000 1.169 193 W HN 0.109 nan 8.180 nan 0.000 0.486 194 P HA -0.368 nan 4.420 nan 0.000 0.226 194 P C 2.074 179.186 177.300 -0.313 0.000 1.154 194 P CA 3.609 66.186 63.100 -0.872 0.000 0.918 194 P CB -0.519 30.703 31.700 -0.797 0.000 0.790 195 S N -1.003 114.587 115.700 -0.184 0.000 2.359 195 S HA -0.170 4.300 4.470 0.000 0.000 0.222 195 S C 0.718 175.303 174.600 -0.024 0.000 1.038 195 S CA 1.195 59.348 58.200 -0.079 0.000 1.051 195 S CB -0.734 62.441 63.200 -0.041 0.000 0.944 195 S HN 0.182 nan 8.310 nan 0.000 0.433 196 E N 1.423 121.638 120.200 0.026 0.000 2.197 196 E HA 0.280 4.630 4.350 0.000 0.000 0.281 196 E C -0.421 176.252 176.600 0.122 0.000 0.995 196 E CA -0.276 56.164 56.400 0.067 0.000 0.808 196 E CB 1.452 31.201 29.700 0.080 0.000 1.093 196 E HN 0.229 nan 8.360 nan 0.000 0.394 197 T N 1.632 116.253 114.554 0.111 0.000 2.926 197 T HA 0.178 4.528 4.350 0.000 0.000 0.307 197 T C -0.516 174.314 174.700 0.216 0.000 1.059 197 T CA -0.327 61.869 62.100 0.159 0.000 1.122 197 T CB 0.380 69.314 68.868 0.111 0.000 0.972 197 T HN 0.141 nan 8.240 nan 0.000 0.545 198 V N 5.106 125.194 119.914 0.290 0.000 2.482 198 V HA 0.482 4.602 4.120 0.000 0.000 0.295 198 V C -0.142 176.143 176.094 0.319 0.000 1.026 198 V CA -0.695 61.778 62.300 0.289 0.000 0.856 198 V CB 2.061 34.021 31.823 0.229 0.000 1.001 198 V HN 1.104 nan 8.190 nan 0.000 0.424 199 T N 3.163 117.895 114.554 0.297 0.000 2.900 199 T HA 0.474 4.824 4.350 0.000 0.000 0.295 199 T C -0.454 174.241 174.700 -0.009 0.000 1.044 199 T CA -0.516 61.686 62.100 0.169 0.000 0.995 199 T CB 1.688 70.601 68.868 0.076 0.000 1.072 199 T HN 0.909 nan 8.240 nan 0.000 0.473 200 c N 2.552 120.941 118.600 -0.353 0.000 2.351 200 c HA 0.773 5.343 4.570 0.000 0.000 0.326 200 c C -0.402 173.392 174.090 -0.494 0.000 1.272 200 c CA -0.979 54.790 56.329 -0.933 0.000 1.650 200 c CB -0.831 40.715 42.510 -1.607 0.000 2.257 200 c HN 0.924 nan 8.230 nan 0.000 0.505 201 N N 2.250 120.681 118.700 -0.449 0.000 2.408 201 N HA 0.632 5.372 4.740 0.000 0.000 0.280 201 N C -1.240 174.114 175.510 -0.260 0.000 1.002 201 N CA -0.599 52.292 53.050 -0.264 0.000 0.907 201 N CB 1.985 40.364 38.487 -0.181 0.000 1.161 201 N HN 0.618 nan 8.380 nan 0.000 0.488 202 V N 1.257 121.052 119.914 -0.199 0.000 2.376 202 V HA 0.680 4.800 4.120 0.000 0.000 0.287 202 V C -0.400 175.618 176.094 -0.126 0.000 1.015 202 V CA -0.827 61.367 62.300 -0.178 0.000 0.834 202 V CB 1.078 32.790 31.823 -0.185 0.000 1.001 202 V HN 0.823 nan 8.190 nan 0.000 0.428 203 A N 3.343 126.096 122.820 -0.112 0.000 2.288 203 A HA 0.615 4.935 4.320 0.000 0.000 0.320 203 A C -0.308 177.242 177.584 -0.057 0.000 1.217 203 A CA -0.419 51.572 52.037 -0.076 0.000 0.840 203 A CB 0.341 19.295 19.000 -0.077 0.000 1.179 203 A HN 0.953 nan 8.150 nan 0.000 0.504 204 H N 4.925 123.908 119.070 -0.146 0.000 2.632 204 H HA 0.257 4.813 4.556 0.000 0.000 0.258 204 H C -2.151 173.117 175.328 -0.099 0.000 1.278 204 H CA -1.841 54.110 56.048 -0.161 0.000 1.352 204 H CB 1.125 30.788 29.762 -0.166 0.000 1.418 204 H HN 0.391 nan 8.280 nan 0.000 0.513 205 P HA -0.250 nan 4.420 nan 0.000 0.219 205 P C 1.378 178.503 177.300 -0.291 0.000 1.158 205 P CA 2.336 65.286 63.100 -0.250 0.000 0.895 205 P CB 0.192 31.772 31.700 -0.201 0.000 0.792 206 A N -0.695 121.827 122.820 -0.498 0.000 2.019 206 A HA -0.145 4.175 4.320 0.000 0.000 0.219 206 A C 2.029 179.514 177.584 -0.164 0.000 1.164 206 A CA 2.120 53.962 52.037 -0.325 0.000 0.644 206 A CB -1.152 17.647 19.000 -0.335 0.000 0.805 206 A HN 0.376 nan 8.150 nan 0.000 0.449 207 S N -2.616 112.999 115.700 -0.142 0.000 2.578 207 S HA 0.301 4.771 4.470 0.000 0.000 0.231 207 S C 0.544 175.160 174.600 0.026 0.000 0.994 207 S CA 0.674 58.910 58.200 0.060 0.000 0.956 207 S CB -0.139 63.224 63.200 0.270 0.000 0.870 207 S HN 0.684 nan 8.310 nan 0.000 0.494 208 S N 1.524 117.204 115.700 -0.033 0.000 3.533 208 S HA -0.146 4.324 4.470 0.000 0.000 0.347 208 S C 0.401 174.998 174.600 -0.004 0.000 1.101 208 S CA 1.098 59.283 58.200 -0.025 0.000 1.009 208 S CB -2.532 60.659 63.200 -0.014 0.000 0.916 208 S HN 1.139 nan 8.310 nan 0.000 0.496 209 T N -1.285 113.279 114.554 0.016 0.000 2.888 209 T HA 0.722 5.072 4.350 0.000 0.000 0.284 209 T C -0.774 173.923 174.700 -0.004 0.000 1.017 209 T CA -0.860 61.250 62.100 0.017 0.000 1.022 209 T CB 2.373 71.266 68.868 0.041 0.000 1.013 209 T HN 0.329 nan 8.240 nan 0.000 0.465 210 K N 2.018 122.404 120.400 -0.023 0.000 2.652 210 K HA 0.551 4.871 4.320 0.000 0.000 0.249 210 K C -1.136 175.433 176.600 -0.052 0.000 0.986 210 K CA -0.816 55.445 56.287 -0.045 0.000 0.867 210 K CB 1.623 34.096 32.500 -0.045 0.000 1.201 210 K HN 0.775 nan 8.250 nan 0.000 0.450 211 V N -0.377 119.494 119.914 -0.072 0.000 2.960 211 V HA 0.674 4.794 4.120 0.000 0.000 0.315 211 V C -0.865 175.172 176.094 -0.096 0.000 1.087 211 V CA -0.698 61.557 62.300 -0.075 0.000 0.982 211 V CB 1.927 33.704 31.823 -0.077 0.000 1.039 211 V HN 0.659 nan 8.190 nan 0.000 0.437 212 D N 1.464 121.818 120.400 -0.077 0.000 2.392 212 D HA 0.778 5.418 4.640 0.000 0.000 0.246 212 D C -0.828 175.431 176.300 -0.068 0.000 1.013 212 D CA -0.338 53.613 54.000 -0.083 0.000 0.993 212 D CB 1.846 42.616 40.800 -0.051 0.000 1.219 212 D HN 0.733 nan 8.370 nan 0.000 0.538 213 K N 0.866 121.229 120.400 -0.060 0.000 2.664 213 K HA 0.137 4.457 4.320 0.000 0.000 0.298 213 K C -1.342 175.279 176.600 0.035 0.000 1.152 213 K CA -0.407 55.872 56.287 -0.014 0.000 1.038 213 K CB 0.690 33.173 32.500 -0.029 0.000 1.342 213 K HN 0.256 nan 8.250 nan 0.000 0.496 214 K N 4.688 125.132 120.400 0.074 0.000 2.350 214 K HA 0.269 4.589 4.320 0.000 0.000 0.279 214 K C -0.241 176.472 176.600 0.189 0.000 1.027 214 K CA -0.427 55.940 56.287 0.132 0.000 0.969 214 K CB 0.502 33.072 32.500 0.115 0.000 0.954 214 K HN 0.499 nan 8.250 nan 0.000 0.474 215 I N 6.620 127.356 120.570 0.276 0.000 2.307 215 I HA 0.120 4.290 4.170 0.000 0.000 0.287 215 I C 0.032 176.471 176.117 0.536 0.000 1.054 215 I CA -0.596 60.904 61.300 0.333 0.000 1.218 215 I CB 0.365 38.522 38.000 0.261 0.000 1.398 215 I HN 0.333 nan 8.210 nan 0.000 0.475 216 V N 5.786 125.947 119.914 0.411 0.000 2.881 216 V HA 0.692 4.812 4.120 0.000 0.000 0.316 216 V C -2.296 174.024 176.094 0.377 0.000 1.070 216 V CA -2.123 60.375 62.300 0.330 0.000 0.976 216 V CB 1.347 33.246 31.823 0.127 0.000 1.038 216 V HN 0.495 nan 8.190 nan 0.000 0.446 217 P HA 0.183 nan 4.420 nan 0.000 0.267 217 P C -0.511 176.868 177.300 0.132 0.000 1.200 217 P CA -0.203 62.982 63.100 0.141 0.000 0.772 217 P CB 0.547 32.133 31.700 -0.190 0.000 0.855 218 R N 0.686 121.278 120.500 0.154 0.000 2.537 218 R HA 0.258 4.598 4.340 0.000 0.000 0.280 218 R C 1.093 177.427 176.300 0.057 0.000 1.058 218 R CA 0.537 56.697 56.100 0.100 0.000 1.057 218 R CB -0.541 29.816 30.300 0.095 0.000 0.973 218 R HN 0.659 nan 8.270 nan 0.000 0.438 219 D N 0.000 120.426 120.400 0.044 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.015 54.000 0.025 0.000 0.868 219 D CB 0.000 40.814 40.800 0.024 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683