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 3myr_1_C DATA FIRST_RESID 3 DATA SEQUENCE ARRPSVIWLS FQECTGCTES LTRAHAPTLE DLILDFISLD YHHTLQAASG DATA SEQUENCE EAAEAARLQA MDENRGQYLV IVDGSIPGPD ANPGFSTVAG HSNYSILMET DATA SEQUENCE VEHAAAVIAV GTCAAFGGLP QARPNPTGAM SVMDLVRDKP VINVPGCPPI DATA SEQUENCE PMVITGVIAH YLVFGRLPEL DGYGRPLAFY GQSIHDRCYR RPFYDKGLFA DATA SEQUENCE ESFDDEGAKQ GWCLYRLGCK GPTTYNACAT MKWNDGTSWP VEAGHPCLGC DATA SEQUENCE SEPQFWDAGG FYEPVSVPL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.598 177.584 0.023 0.000 1.274 3 A CA 0.000 52.053 52.037 0.027 0.000 0.836 3 A CB 0.000 19.011 19.000 0.019 0.000 0.831 4 R N -0.861 119.657 120.500 0.030 0.000 1.521 4 R HA 0.044 4.392 4.340 0.014 0.000 0.029 4 R C -0.646 175.671 176.300 0.029 0.000 0.821 4 R CA 0.829 56.943 56.100 0.023 0.000 3.543 4 R CB -0.516 29.789 30.300 0.009 0.000 0.715 4 R HN 0.252 nan 8.270 nan 0.000 0.582 5 R N 2.263 122.782 120.500 0.033 0.000 2.390 5 R HA 0.412 4.760 4.340 0.014 0.000 0.291 5 R C -2.242 174.109 176.300 0.085 0.000 1.070 5 R CA -1.659 54.473 56.100 0.054 0.000 1.014 5 R CB 0.773 31.099 30.300 0.043 0.000 1.007 5 R HN 0.118 nan 8.270 nan 0.000 0.466 6 P HA -0.051 nan 4.420 nan 0.000 0.268 6 P C -0.480 176.915 177.300 0.159 0.000 1.204 6 P CA 0.099 63.283 63.100 0.140 0.000 0.768 6 P CB 0.885 32.688 31.700 0.171 0.000 0.842 7 S N 2.270 118.072 115.700 0.170 0.000 2.548 7 S HA 0.328 4.806 4.470 0.014 0.000 0.277 7 S C -0.394 174.336 174.600 0.217 0.000 1.315 7 S CA -0.381 57.923 58.200 0.174 0.000 1.050 7 S CB -0.099 63.196 63.200 0.157 0.000 0.918 7 S HN 0.174 nan 8.310 nan 0.000 0.497 8 V N 6.555 126.585 119.914 0.193 0.000 2.577 8 V HA 0.511 4.639 4.120 0.014 0.000 0.303 8 V C -0.516 175.703 176.094 0.209 0.000 1.042 8 V CA -0.603 61.824 62.300 0.211 0.000 0.872 8 V CB 1.670 33.626 31.823 0.222 0.000 0.998 8 V HN 0.850 nan 8.190 nan 0.000 0.423 9 I N 4.406 125.096 120.570 0.200 0.000 2.389 9 I HA 0.365 4.543 4.170 0.014 0.000 0.288 9 I C -0.974 175.262 176.117 0.198 0.000 0.999 9 I CA -0.317 61.097 61.300 0.192 0.000 1.129 9 I CB 1.563 39.602 38.000 0.065 0.000 1.288 9 I HN 0.631 nan 8.210 nan 0.000 0.444 10 W N 8.681 129.995 121.300 0.024 0.000 2.329 10 W HA 0.497 5.166 4.660 0.016 0.000 0.312 10 W C -1.763 174.611 176.519 -0.241 0.000 1.054 10 W CA -0.768 56.475 57.345 -0.171 0.000 1.245 10 W CB 1.196 30.433 29.460 -0.372 0.000 1.255 10 W HN 0.307 nan 8.180 nan 0.000 0.436 11 L N 5.775 126.838 121.223 -0.267 0.000 2.282 11 L HA 0.290 4.639 4.340 0.014 0.000 0.288 11 L C 0.383 176.852 176.870 -0.667 0.000 1.033 11 L CA -0.392 54.135 54.840 -0.521 0.000 0.807 11 L CB 1.521 43.109 42.059 -0.785 0.000 1.209 11 L HN 0.224 nan 8.230 nan 0.000 0.423 12 S N 2.727 118.080 115.700 -0.578 0.000 2.498 12 S HA 0.556 5.034 4.470 0.014 0.000 0.324 12 S C -0.384 174.093 174.600 -0.205 0.000 1.071 12 S CA -0.509 57.522 58.200 -0.282 0.000 1.113 12 S CB 0.940 64.055 63.200 -0.142 0.000 0.976 12 S HN 0.326 nan 8.310 nan 0.000 0.462 13 F N 1.516 121.487 119.950 0.035 0.000 2.283 13 F HA 0.384 4.919 4.527 0.012 0.000 0.190 13 F C 1.135 176.976 175.800 0.068 0.000 1.255 13 F CA -0.654 57.376 58.000 0.050 0.000 1.215 13 F CB -0.488 38.534 39.000 0.038 0.000 1.703 13 F HN 0.351 nan 8.300 nan 0.000 0.386 14 Q N 1.718 121.692 119.800 0.290 0.000 3.027 14 Q HA 0.220 4.568 4.340 0.014 0.000 0.260 14 Q C -1.129 174.955 176.000 0.139 0.000 1.379 14 Q CA -0.226 55.677 55.803 0.166 0.000 1.038 14 Q CB -0.135 28.667 28.738 0.106 0.000 1.578 14 Q HN 0.359 nan 8.270 nan 0.000 0.571 15 E N -0.824 119.461 120.200 0.142 0.000 2.299 15 E HA 0.277 4.636 4.350 0.014 0.000 0.260 15 E C 0.147 176.819 176.600 0.120 0.000 0.944 15 E CA -0.952 55.529 56.400 0.135 0.000 0.815 15 E CB 0.603 30.392 29.700 0.149 0.000 1.252 15 E HN 0.334 nan 8.360 nan 0.000 0.418 16 C N -1.555 117.820 119.300 0.125 0.000 2.906 16 C HA 0.383 4.852 4.460 0.014 0.000 0.274 16 C C 0.651 175.708 174.990 0.111 0.000 1.257 16 C CA 0.380 59.461 59.018 0.106 0.000 1.695 16 C CB -1.312 26.492 27.740 0.106 0.000 1.958 16 C HN 0.815 nan 8.230 nan 0.000 0.619 17 T N -0.025 114.611 114.554 0.136 0.000 6.412 17 T HA -0.194 4.164 4.350 0.014 0.000 0.279 17 T C 1.301 176.084 174.700 0.138 0.000 2.177 17 T CA 1.410 63.593 62.100 0.139 0.000 3.599 17 T CB -2.047 66.884 68.868 0.105 0.000 1.259 17 T HN 0.926 nan 8.240 nan 0.000 1.146 18 G N -0.034 108.854 108.800 0.147 0.000 2.469 18 G HA2 -0.265 3.703 3.960 0.014 0.000 0.220 18 G HA3 -0.265 3.703 3.960 0.014 0.000 0.220 18 G C 1.715 176.729 174.900 0.189 0.000 1.136 18 G CA 1.436 46.629 45.100 0.156 0.000 0.759 18 G HN 0.718 nan 8.290 nan 0.000 0.562 19 C N 0.115 119.550 119.300 0.225 0.000 2.466 19 C HA 0.050 4.519 4.460 0.014 0.000 0.278 19 C C 3.214 178.394 174.990 0.317 0.000 1.288 19 C CA 1.345 60.529 59.018 0.278 0.000 1.722 19 C CB -0.902 27.016 27.740 0.297 0.000 2.017 19 C HN 0.431 nan 8.230 nan 0.000 0.488 20 T N 0.775 115.495 114.554 0.277 0.000 2.746 20 T HA -0.140 4.218 4.350 0.014 0.000 0.267 20 T C 1.775 176.477 174.700 0.004 0.000 1.039 20 T CA 1.261 63.388 62.100 0.046 0.000 1.142 20 T CB -0.270 68.570 68.868 -0.047 0.000 0.866 20 T HN 0.555 nan 8.240 nan 0.000 0.444 21 E N 1.034 121.265 120.200 0.052 0.000 2.085 21 E HA -0.126 4.233 4.350 0.014 0.000 0.194 21 E C 2.506 179.151 176.600 0.075 0.000 0.994 21 E CA 1.032 57.459 56.400 0.045 0.000 0.801 21 E CB -0.533 29.206 29.700 0.065 0.000 0.743 21 E HN 0.405 nan 8.360 nan 0.000 0.453 22 S N 0.878 116.655 115.700 0.128 0.000 2.359 22 S HA -0.169 4.310 4.470 0.014 0.000 0.224 22 S C 2.075 176.725 174.600 0.084 0.000 1.035 22 S CA 1.173 59.460 58.200 0.144 0.000 1.018 22 S CB -0.283 63.029 63.200 0.187 0.000 0.876 22 S HN 0.208 nan 8.310 nan 0.000 0.448 23 L N 2.074 123.351 121.223 0.091 0.000 2.051 23 L HA -0.125 4.223 4.340 0.014 0.000 0.214 23 L C 2.619 179.497 176.870 0.013 0.000 1.076 23 L CA 2.862 57.741 54.840 0.065 0.000 0.758 23 L CB -1.532 40.577 42.059 0.084 0.000 0.890 23 L HN 0.630 nan 8.230 nan 0.000 0.433 24 T N -3.554 110.993 114.554 -0.012 0.000 2.962 24 T HA -0.126 4.232 4.350 0.014 0.000 0.270 24 T C 1.904 176.613 174.700 0.015 0.000 1.088 24 T CA 0.659 62.746 62.100 -0.022 0.000 1.127 24 T CB -0.431 68.411 68.868 -0.045 0.000 0.883 24 T HN 0.312 nan 8.240 nan 0.000 0.493 25 R N 1.625 122.148 120.500 0.039 0.000 2.236 25 R HA 0.419 4.767 4.340 0.014 0.000 0.208 25 R C 1.265 177.600 176.300 0.059 0.000 1.036 25 R CA 0.484 56.620 56.100 0.060 0.000 1.001 25 R CB -1.036 29.320 30.300 0.093 0.000 0.896 25 R HN 0.595 nan 8.270 nan 0.000 0.464 26 A N 0.702 123.543 122.820 0.035 0.000 2.450 26 A HA 0.036 4.364 4.320 0.014 0.000 0.255 26 A C 0.733 178.359 177.584 0.070 0.000 1.096 26 A CA -0.046 52.008 52.037 0.028 0.000 0.778 26 A CB 0.190 19.185 19.000 -0.008 0.000 1.031 26 A HN 0.333 nan 8.150 nan 0.000 0.494 27 H N 1.286 120.346 119.070 -0.017 0.000 2.525 27 H HA 0.479 5.044 4.556 0.013 0.000 0.275 27 H C 0.373 175.700 175.328 -0.001 0.000 0.984 27 H CA 1.328 57.373 56.048 -0.004 0.000 1.264 27 H CB 0.285 30.045 29.762 -0.002 0.000 1.432 27 H HN 0.862 nan 8.280 nan 0.000 0.549 28 A N 0.899 123.702 122.820 -0.028 0.000 2.500 28 A HA 0.383 4.712 4.320 0.014 0.000 0.291 28 A C -2.789 174.775 177.584 -0.034 0.000 1.048 28 A CA -1.271 50.727 52.037 -0.065 0.000 0.791 28 A CB 0.889 19.861 19.000 -0.047 0.000 1.309 28 A HN 0.141 nan 8.150 nan 0.000 0.397 29 P HA 0.332 nan 4.420 nan 0.000 0.272 29 P C 0.475 177.765 177.300 -0.018 0.000 1.223 29 P CA 0.276 63.352 63.100 -0.040 0.000 0.784 29 P CB 0.657 32.322 31.700 -0.059 0.000 0.923 30 T N -0.749 113.795 114.554 -0.017 0.000 2.868 30 T HA 0.101 4.459 4.350 0.014 0.000 0.292 30 T C 1.406 176.123 174.700 0.028 0.000 1.028 30 T CA -0.781 61.315 62.100 -0.006 0.000 1.059 30 T CB 0.443 69.296 68.868 -0.024 0.000 0.991 30 T HN 0.334 nan 8.240 nan 0.000 0.531 31 L N 0.944 122.177 121.223 0.016 0.000 2.012 31 L HA -0.139 4.209 4.340 0.014 0.000 0.210 31 L C 3.035 179.918 176.870 0.022 0.000 1.073 31 L CA 2.256 57.106 54.840 0.016 0.000 0.748 31 L CB -0.624 41.419 42.059 -0.026 0.000 0.891 31 L HN 0.966 nan 8.230 nan 0.000 0.431 32 E N -0.402 119.801 120.200 0.005 0.000 2.085 32 E HA -0.288 4.070 4.350 0.014 0.000 0.194 32 E C 1.491 178.106 176.600 0.025 0.000 0.994 32 E CA 1.689 58.090 56.400 0.002 0.000 0.801 32 E CB -0.697 28.996 29.700 -0.011 0.000 0.743 32 E HN 0.516 nan 8.360 nan 0.000 0.453 33 D N 1.180 121.611 120.400 0.051 0.000 2.144 33 D HA -0.045 4.603 4.640 0.014 0.000 0.200 33 D C 2.347 178.772 176.300 0.208 0.000 0.978 33 D CA 0.695 54.756 54.000 0.101 0.000 0.833 33 D CB -0.264 40.623 40.800 0.144 0.000 0.961 33 D HN 0.204 nan 8.370 nan 0.000 0.470 34 L N 0.386 121.751 121.223 0.237 0.000 1.994 34 L HA -0.134 4.215 4.340 0.014 0.000 0.208 34 L C 2.564 179.544 176.870 0.184 0.000 1.071 34 L CA 0.827 55.851 54.840 0.307 0.000 0.745 34 L CB -0.268 41.907 42.059 0.194 0.000 0.892 34 L HN 0.005 nan 8.230 nan 0.000 0.431 35 I N -0.517 120.112 120.570 0.099 0.000 2.361 35 I HA -0.307 3.871 4.170 0.014 0.000 0.251 35 I C 2.251 178.377 176.117 0.016 0.000 1.133 35 I CA 1.308 62.642 61.300 0.056 0.000 1.413 35 I CB 0.047 38.061 38.000 0.023 0.000 1.073 35 I HN 0.255 nan 8.210 nan 0.000 0.424 36 L N -0.618 120.596 121.223 -0.015 0.000 2.202 36 L HA -0.050 4.299 4.340 0.014 0.000 0.205 36 L C 1.446 178.236 176.870 -0.133 0.000 1.083 36 L CA 0.865 55.669 54.840 -0.061 0.000 0.790 36 L CB -0.144 41.876 42.059 -0.064 0.000 0.942 36 L HN 0.172 nan 8.230 nan 0.000 0.452 37 D N -1.827 118.431 120.400 -0.236 0.000 2.473 37 D HA 0.106 4.754 4.640 0.014 0.000 0.230 37 D C 1.499 177.358 176.300 -0.734 0.000 1.097 37 D CA 0.559 54.227 54.000 -0.552 0.000 0.861 37 D CB 0.745 41.016 40.800 -0.882 0.000 1.114 37 D HN 0.175 nan 8.370 nan 0.000 0.500 38 F N 0.507 120.467 119.950 0.017 0.000 2.640 38 F HA 0.312 4.847 4.527 0.014 0.000 0.285 38 F C 1.086 176.914 175.800 0.046 0.000 1.031 38 F CA -0.237 57.778 58.000 0.024 0.000 1.240 38 F CB 0.992 40.008 39.000 0.026 0.000 1.011 38 F HN -0.214 nan 8.300 nan 0.000 0.656 39 I N -3.104 117.593 120.570 0.212 0.000 3.042 39 I HA 0.606 4.784 4.170 0.014 0.000 0.310 39 I C -0.484 175.704 176.117 0.119 0.000 1.117 39 I CA -0.969 60.436 61.300 0.176 0.000 1.003 39 I CB 2.107 40.226 38.000 0.199 0.000 1.228 39 I HN -0.289 nan 8.210 nan 0.000 0.443 40 S N 3.386 119.155 115.700 0.116 0.000 2.488 40 S HA 0.427 4.905 4.470 0.014 0.000 0.310 40 S C -0.660 174.010 174.600 0.117 0.000 1.093 40 S CA -0.576 57.680 58.200 0.093 0.000 1.129 40 S CB 0.183 63.430 63.200 0.077 0.000 0.989 40 S HN 0.519 nan 8.310 nan 0.000 0.479 41 L N 5.289 126.582 121.223 0.116 0.000 2.342 41 L HA 0.429 4.778 4.340 0.014 0.000 0.285 41 L C 0.418 177.371 176.870 0.139 0.000 1.095 41 L CA 0.622 55.551 54.840 0.149 0.000 0.843 41 L CB 0.399 42.542 42.059 0.140 0.000 1.201 41 L HN 0.526 nan 8.230 nan 0.000 0.445 42 D N 3.937 124.433 120.400 0.160 0.000 2.354 42 D HA 0.033 4.682 4.640 0.014 0.000 0.209 42 D C -0.832 175.607 176.300 0.232 0.000 1.015 42 D CA 0.820 54.907 54.000 0.145 0.000 0.867 42 D CB 0.251 41.108 40.800 0.094 0.000 0.933 42 D HN 0.511 nan 8.370 nan 0.000 0.520 43 Y N 0.371 120.729 120.300 0.096 0.000 2.390 43 Y HA 0.340 4.898 4.550 0.013 0.000 0.324 43 Y C -1.837 174.164 175.900 0.169 0.000 1.151 43 Y CA -0.805 57.361 58.100 0.109 0.000 1.053 43 Y CB 1.162 39.662 38.460 0.067 0.000 1.277 43 Y HN -0.135 nan 8.280 nan 0.000 0.432 44 H N 5.412 124.299 119.070 -0.304 0.000 3.184 44 H HA 0.237 4.801 4.556 0.014 0.000 0.317 44 H C -0.229 174.921 175.328 -0.296 0.000 1.065 44 H CA -0.373 55.512 56.048 -0.273 0.000 1.462 44 H CB 0.720 30.335 29.762 -0.246 0.000 2.037 44 H HN 1.099 nan 8.280 nan 0.000 0.431 45 H N 2.026 120.986 119.070 -0.185 0.000 2.387 45 H HA -0.103 4.462 4.556 0.015 0.000 0.299 45 H C 0.994 176.292 175.328 -0.051 0.000 1.099 45 H CA 1.872 57.826 56.048 -0.156 0.000 1.315 45 H CB 0.683 30.398 29.762 -0.080 0.000 1.380 45 H HN 0.458 nan 8.280 nan 0.000 0.513 46 T N 0.384 115.044 114.554 0.177 0.000 2.951 46 T HA -0.040 4.318 4.350 0.014 0.000 0.268 46 T C 1.953 176.572 174.700 -0.135 0.000 1.073 46 T CA 0.798 62.883 62.100 -0.025 0.000 1.134 46 T CB 0.107 68.910 68.868 -0.107 0.000 0.884 46 T HN 0.239 nan 8.240 nan 0.000 0.479 47 L N -0.435 120.673 121.223 -0.193 0.000 2.609 47 L HA 0.306 4.654 4.340 0.014 0.000 0.230 47 L C 0.878 177.680 176.870 -0.114 0.000 1.064 47 L CA -0.246 54.480 54.840 -0.190 0.000 0.873 47 L CB -0.032 41.857 42.059 -0.283 0.000 1.139 47 L HN 0.061 nan 8.230 nan 0.000 0.490 48 Q N 1.037 120.780 119.800 -0.095 0.000 2.304 48 Q HA -0.024 4.324 4.340 0.014 0.000 0.315 48 Q C 1.016 176.981 176.000 -0.058 0.000 1.075 48 Q CA 0.800 56.559 55.803 -0.073 0.000 0.988 48 Q CB 1.370 30.046 28.738 -0.104 0.000 1.146 48 Q HN 0.311 nan 8.270 nan 0.000 0.383 49 A N 4.212 127.009 122.820 -0.038 0.000 1.854 49 A HA 0.175 4.503 4.320 0.014 0.000 0.214 49 A C 0.905 178.474 177.584 -0.026 0.000 1.192 49 A CA 1.056 53.075 52.037 -0.031 0.000 0.611 49 A CB -0.760 18.228 19.000 -0.021 0.000 0.832 49 A HN 0.859 nan 8.150 nan 0.000 0.442 50 A N -0.435 122.376 122.820 -0.014 0.000 2.386 50 A HA 0.551 4.879 4.320 0.014 0.000 0.248 50 A C 0.500 178.071 177.584 -0.021 0.000 1.082 50 A CA 0.171 52.205 52.037 -0.006 0.000 0.789 50 A CB 0.213 19.222 19.000 0.015 0.000 1.025 50 A HN 0.359 nan 8.150 nan 0.000 0.490 51 S N -0.788 114.901 115.700 -0.018 0.000 2.766 51 S HA 0.812 5.290 4.470 0.014 0.000 0.307 51 S C 0.846 175.445 174.600 -0.002 0.000 1.121 51 S CA 0.320 58.501 58.200 -0.032 0.000 0.980 51 S CB 1.291 64.470 63.200 -0.034 0.000 1.159 51 S HN 2.332 nan 8.310 nan 0.000 0.546 52 G N 1.280 110.079 108.800 -0.001 0.000 2.547 52 G HA2 -0.270 3.698 3.960 0.014 0.000 0.271 52 G HA3 -0.270 3.698 3.960 0.014 0.000 0.271 52 G C 0.431 175.362 174.900 0.053 0.000 1.209 52 G CA 0.679 45.795 45.100 0.025 0.000 0.959 52 G HN 0.721 nan 8.290 nan 0.000 0.563 53 E N 0.414 120.643 120.200 0.049 0.000 2.204 53 E HA 0.043 4.401 4.350 0.014 0.000 0.195 53 E C 2.913 179.546 176.600 0.055 0.000 0.990 53 E CA 1.274 57.707 56.400 0.055 0.000 0.821 53 E CB -0.232 29.493 29.700 0.042 0.000 0.750 53 E HN 0.716 nan 8.360 nan 0.000 0.477 54 A N 1.364 124.212 122.820 0.047 0.000 1.929 54 A HA -0.035 4.294 4.320 0.014 0.000 0.216 54 A C 2.357 179.985 177.584 0.073 0.000 1.176 54 A CA 1.398 53.463 52.037 0.046 0.000 0.628 54 A CB -0.448 18.570 19.000 0.030 0.000 0.816 54 A HN 0.288 nan 8.150 nan 0.000 0.444 55 A N -0.178 122.697 122.820 0.091 0.000 1.858 55 A HA -0.140 4.189 4.320 0.014 0.000 0.216 55 A C 1.928 179.684 177.584 0.288 0.000 1.190 55 A CA 1.714 53.852 52.037 0.167 0.000 0.617 55 A CB -0.487 18.581 19.000 0.112 0.000 0.827 55 A HN 0.402 nan 8.150 nan 0.000 0.443 56 E N 0.099 120.430 120.200 0.219 0.000 2.085 56 E HA -0.168 4.190 4.350 0.014 0.000 0.194 56 E C 2.270 178.898 176.600 0.046 0.000 0.994 56 E CA 1.319 57.802 56.400 0.137 0.000 0.801 56 E CB -0.740 29.021 29.700 0.101 0.000 0.743 56 E HN 0.578 nan 8.360 nan 0.000 0.453 57 A N 1.201 124.054 122.820 0.055 0.000 2.019 57 A HA -0.079 4.250 4.320 0.014 0.000 0.219 57 A C 2.372 179.968 177.584 0.020 0.000 1.164 57 A CA 1.906 53.957 52.037 0.024 0.000 0.644 57 A CB -0.426 18.590 19.000 0.026 0.000 0.805 57 A HN 0.264 nan 8.150 nan 0.000 0.449 58 A N -0.298 122.563 122.820 0.068 0.000 1.897 58 A HA -0.096 4.233 4.320 0.014 0.000 0.215 58 A C 2.222 179.824 177.584 0.032 0.000 1.181 58 A CA 1.529 53.611 52.037 0.076 0.000 0.620 58 A CB -0.456 18.631 19.000 0.145 0.000 0.821 58 A HN 0.557 nan 8.150 nan 0.000 0.443 59 R N -0.197 120.294 120.500 -0.015 0.000 2.070 59 R HA -0.087 4.262 4.340 0.014 0.000 0.233 59 R C 2.023 178.195 176.300 -0.214 0.000 1.137 59 R CA 1.729 57.690 56.100 -0.232 0.000 0.945 59 R CB -0.486 29.402 30.300 -0.688 0.000 0.845 59 R HN 0.496 nan 8.270 nan 0.000 0.430 60 L N 0.586 121.711 121.223 -0.163 0.000 2.042 60 L HA -0.243 4.105 4.340 0.014 0.000 0.210 60 L C 2.914 179.720 176.870 -0.107 0.000 1.076 60 L CA 1.777 56.540 54.840 -0.129 0.000 0.749 60 L CB -0.601 41.408 42.059 -0.084 0.000 0.893 60 L HN 0.448 nan 8.230 nan 0.000 0.432 61 Q N -0.126 119.629 119.800 -0.075 0.000 2.124 61 Q HA -0.222 4.126 4.340 0.014 0.000 0.202 61 Q C 2.285 178.238 176.000 -0.078 0.000 0.977 61 Q CA 1.680 57.450 55.803 -0.056 0.000 0.850 61 Q CB -0.042 28.680 28.738 -0.026 0.000 0.901 61 Q HN 0.536 nan 8.270 nan 0.000 0.429 62 A N 0.474 123.229 122.820 -0.108 0.000 1.898 62 A HA -0.175 4.153 4.320 0.014 0.000 0.216 62 A C 2.020 179.437 177.584 -0.278 0.000 1.181 62 A CA 1.458 53.408 52.037 -0.144 0.000 0.620 62 A CB -0.492 18.429 19.000 -0.133 0.000 0.819 62 A HN 0.450 nan 8.150 nan 0.000 0.442 63 M N -1.073 118.294 119.600 -0.388 0.000 2.213 63 M HA -0.168 4.320 4.480 0.014 0.000 0.263 63 M C 1.794 178.009 176.300 -0.142 0.000 1.062 63 M CA 2.023 57.028 55.300 -0.492 0.000 1.105 63 M CB -0.332 32.074 32.600 -0.324 0.000 1.385 63 M HN 0.506 nan 8.290 nan 0.000 0.417 64 D N -0.067 120.275 120.400 -0.096 0.000 2.216 64 D HA -0.083 4.565 4.640 0.014 0.000 0.208 64 D C 1.632 177.919 176.300 -0.021 0.000 0.960 64 D CA 0.897 54.870 54.000 -0.044 0.000 0.861 64 D CB 0.255 41.028 40.800 -0.044 0.000 0.985 64 D HN 0.301 nan 8.370 nan 0.000 0.493 65 E N -0.485 119.702 120.200 -0.022 0.000 2.358 65 E HA 0.040 4.399 4.350 0.014 0.000 0.195 65 E C 0.400 177.021 176.600 0.036 0.000 1.010 65 E CA 0.359 56.761 56.400 0.002 0.000 0.856 65 E CB 0.211 29.910 29.700 -0.001 0.000 0.795 65 E HN 0.262 nan 8.360 nan 0.000 0.504 66 N N 1.153 119.896 118.700 0.071 0.000 2.351 66 N HA 0.032 4.780 4.740 0.014 0.000 0.254 66 N C -0.398 175.281 175.510 0.283 0.000 1.241 66 N CA -0.111 53.037 53.050 0.164 0.000 0.883 66 N CB 0.663 39.271 38.487 0.201 0.000 1.202 66 N HN 0.045 nan 8.380 nan 0.000 0.512 67 R N 0.584 121.200 120.500 0.194 0.000 2.537 67 R HA 0.086 4.434 4.340 0.014 0.000 0.281 67 R C 1.037 177.414 176.300 0.129 0.000 0.988 67 R CA 1.600 57.824 56.100 0.207 0.000 1.077 67 R CB -0.049 30.253 30.300 0.003 0.000 0.932 67 R HN 0.318 nan 8.270 nan 0.000 0.409 68 G N 2.877 111.729 108.800 0.087 0.000 2.179 68 G HA2 -0.262 3.706 3.960 0.014 0.000 0.260 68 G HA3 -0.262 3.706 3.960 0.014 0.000 0.260 68 G C 0.529 175.410 174.900 -0.032 0.000 0.977 68 G CA 0.484 45.586 45.100 0.003 0.000 0.641 68 G HN 0.643 nan 8.290 nan 0.000 0.533 69 Q N -1.187 118.618 119.800 0.010 0.000 2.288 69 Q HA 0.212 4.561 4.340 0.014 0.000 0.256 69 Q C 1.062 177.115 176.000 0.087 0.000 0.835 69 Q CA 0.547 56.386 55.803 0.059 0.000 0.958 69 Q CB 0.297 29.102 28.738 0.110 0.000 1.125 69 Q HN 0.837 nan 8.270 nan 0.000 0.513 70 Y N -0.265 120.082 120.300 0.078 0.000 2.314 70 Y HA 0.536 5.094 4.550 0.013 0.000 0.334 70 Y C 0.102 176.040 175.900 0.064 0.000 1.266 70 Y CA -1.027 57.120 58.100 0.078 0.000 1.391 70 Y CB 0.716 39.213 38.460 0.060 0.000 1.306 70 Y HN -0.134 nan 8.280 nan 0.000 0.558 71 L N 3.425 124.766 121.223 0.196 0.000 2.307 71 L HA 0.521 4.869 4.340 0.014 0.000 0.284 71 L C -1.129 175.811 176.870 0.116 0.000 1.023 71 L CA -1.070 53.802 54.840 0.054 0.000 0.810 71 L CB 1.592 43.679 42.059 0.047 0.000 1.231 71 L HN 0.656 nan 8.230 nan 0.000 0.423 72 V N 5.986 125.913 119.914 0.022 0.000 2.427 72 V HA 0.406 4.534 4.120 0.014 0.000 0.286 72 V C 0.243 176.253 176.094 -0.140 0.000 1.034 72 V CA -0.433 61.868 62.300 0.003 0.000 0.893 72 V CB 1.739 33.572 31.823 0.016 0.000 0.982 72 V HN 0.526 nan 8.190 nan 0.000 0.452 73 I N 5.020 125.448 120.570 -0.238 0.000 2.378 73 I HA 0.483 4.661 4.170 0.014 0.000 0.291 73 I C -0.642 175.048 176.117 -0.712 0.000 0.992 73 I CA -0.705 60.288 61.300 -0.511 0.000 1.154 73 I CB 1.924 39.498 38.000 -0.709 0.000 1.315 73 I HN 0.270 nan 8.210 nan 0.000 0.448 74 V N 4.750 124.316 119.914 -0.579 0.000 2.448 74 V HA 0.355 4.483 4.120 0.014 0.000 0.295 74 V C -0.626 175.202 176.094 -0.444 0.000 1.025 74 V CA -0.504 61.503 62.300 -0.488 0.000 0.859 74 V CB 1.982 33.679 31.823 -0.210 0.000 0.988 74 V HN 0.620 nan 8.190 nan 0.000 0.431 75 D N 3.077 123.237 120.400 -0.401 0.000 2.308 75 D HA 0.670 5.319 4.640 0.014 0.000 0.242 75 D C 0.109 176.407 176.300 -0.004 0.000 1.059 75 D CA 0.991 54.904 54.000 -0.147 0.000 0.830 75 D CB 1.769 42.603 40.800 0.057 0.000 1.161 75 D HN 1.044 nan 8.370 nan 0.000 0.494 76 G N 2.088 110.929 108.800 0.069 0.000 2.675 76 G HA2 0.082 4.050 3.960 0.014 0.000 0.686 76 G HA3 0.082 4.050 3.960 0.014 0.000 0.686 76 G C 0.013 175.010 174.900 0.162 0.000 1.215 76 G CA -0.310 44.872 45.100 0.137 0.000 0.777 76 G HN 0.854 nan 8.290 nan 0.000 0.638 77 S N -0.484 115.300 115.700 0.140 0.000 2.608 77 S HA 0.736 5.214 4.470 0.014 0.000 0.261 77 S C 0.185 174.860 174.600 0.126 0.000 1.314 77 S CA -0.002 58.270 58.200 0.119 0.000 0.992 77 S CB 1.292 64.541 63.200 0.082 0.000 0.935 77 S HN 1.236 nan 8.310 nan 0.000 0.564 78 I N 1.340 121.950 120.570 0.067 0.000 2.478 78 I HA 0.412 4.591 4.170 0.014 0.000 0.287 78 I C -2.655 173.471 176.117 0.014 0.000 1.042 78 I CA -2.296 58.992 61.300 -0.019 0.000 1.067 78 I CB 2.002 39.957 38.000 -0.074 0.000 1.233 78 I HN 0.430 nan 8.210 nan 0.000 0.431 79 P HA 0.125 nan 4.420 nan 0.000 0.267 79 P C 0.380 177.697 177.300 0.029 0.000 1.205 79 P CA -0.066 63.078 63.100 0.074 0.000 0.765 79 P CB 0.532 32.345 31.700 0.189 0.000 0.828 80 G N 4.749 113.543 108.800 -0.010 0.000 2.634 80 G HA2 0.151 4.119 3.960 0.014 0.000 0.255 80 G HA3 0.151 4.119 3.960 0.014 0.000 0.255 80 G C -1.345 173.379 174.900 -0.293 0.000 1.205 80 G CA -1.069 43.957 45.100 -0.124 0.000 0.884 80 G HN 0.326 nan 8.290 nan 0.000 0.549 81 P HA -0.074 nan 4.420 nan 0.000 0.221 81 P C 0.486 177.606 177.300 -0.300 0.000 1.145 81 P CA 1.102 63.781 63.100 -0.702 0.000 0.795 81 P CB 0.325 31.523 31.700 -0.837 0.000 0.775 82 D N -0.706 119.577 120.400 -0.195 0.000 2.339 82 D HA 0.170 4.818 4.640 0.014 0.000 0.217 82 D C 1.037 177.302 176.300 -0.058 0.000 1.050 82 D CA 0.141 54.078 54.000 -0.105 0.000 0.856 82 D CB 0.183 40.939 40.800 -0.073 0.000 0.922 82 D HN 0.152 nan 8.370 nan 0.000 0.518 83 A N 0.684 123.482 122.820 -0.037 0.000 2.286 83 A HA 0.273 4.601 4.320 0.014 0.000 0.286 83 A C 0.308 177.837 177.584 -0.091 0.000 1.097 83 A CA -0.489 51.583 52.037 0.058 0.000 0.821 83 A CB 0.246 19.371 19.000 0.208 0.000 1.076 83 A HN 0.036 nan 8.150 nan 0.000 0.490 84 N N 0.906 119.410 118.700 -0.326 0.000 2.365 84 N HA 0.118 4.866 4.740 0.014 0.000 0.265 84 N C -1.800 173.445 175.510 -0.442 0.000 1.288 84 N CA -0.874 51.818 53.050 -0.596 0.000 0.869 84 N CB 0.696 38.478 38.487 -1.174 0.000 1.071 84 N HN 0.277 nan 8.380 nan 0.000 0.480 85 P HA -0.017 nan 4.420 nan 0.000 0.225 85 P C 0.842 178.079 177.300 -0.106 0.000 1.148 85 P CA 0.684 63.717 63.100 -0.112 0.000 0.779 85 P CB 0.196 31.856 31.700 -0.067 0.000 0.780 86 G N -1.977 106.700 108.800 -0.206 0.000 2.813 86 G HA2 -0.111 3.858 3.960 0.014 0.000 0.209 86 G HA3 -0.111 3.858 3.960 0.014 0.000 0.209 86 G C 1.174 176.063 174.900 -0.020 0.000 1.150 86 G CA -0.230 44.800 45.100 -0.118 0.000 0.785 86 G HN 0.211 nan 8.290 nan 0.000 0.535 87 F N 0.596 120.549 119.950 0.005 0.000 2.202 87 F HA 0.045 4.584 4.527 0.019 0.000 0.301 87 F C 1.495 177.309 175.800 0.022 0.000 1.082 87 F CA 0.779 58.784 58.000 0.008 0.000 1.313 87 F CB 0.304 39.303 39.000 -0.002 0.000 1.024 87 F HN 0.139 nan 8.300 nan 0.000 0.495 88 S N -0.476 115.348 115.700 0.205 0.000 2.706 88 S HA 0.365 4.843 4.470 0.014 0.000 0.270 88 S C -0.587 174.085 174.600 0.120 0.000 1.163 88 S CA -0.655 57.637 58.200 0.153 0.000 1.042 88 S CB 0.848 64.132 63.200 0.140 0.000 1.079 88 S HN 0.187 nan 8.310 nan 0.000 0.474 89 T N 0.572 115.207 114.554 0.134 0.000 2.896 89 T HA 0.856 5.214 4.350 0.014 0.000 0.297 89 T C -1.118 173.695 174.700 0.188 0.000 1.108 89 T CA -0.762 61.419 62.100 0.136 0.000 1.004 89 T CB 1.609 70.531 68.868 0.090 0.000 1.159 89 T HN 0.449 nan 8.240 nan 0.000 0.499 90 V N 1.211 121.258 119.914 0.222 0.000 2.686 90 V HA 0.714 4.842 4.120 0.014 0.000 0.306 90 V C 0.669 176.903 176.094 0.234 0.000 1.065 90 V CA -0.286 62.169 62.300 0.257 0.000 0.894 90 V CB 0.986 33.032 31.823 0.372 0.000 1.004 90 V HN 1.868 nan 8.190 nan 0.000 0.424 91 A N 3.591 126.519 122.820 0.180 0.000 2.783 91 A HA 0.045 4.374 4.320 0.014 0.000 0.292 91 A C 1.785 179.449 177.584 0.133 0.000 1.495 91 A CA 1.545 53.679 52.037 0.162 0.000 0.787 91 A CB -1.552 17.571 19.000 0.206 0.000 1.017 91 A HN 2.802 nan 8.150 nan 0.000 0.516 92 G N -2.560 106.277 108.800 0.061 0.000 2.184 92 G HA2 -0.284 3.684 3.960 0.014 0.000 0.264 92 G HA3 -0.284 3.684 3.960 0.014 0.000 0.264 92 G C -0.001 174.785 174.900 -0.190 0.000 0.975 92 G CA 0.828 45.889 45.100 -0.064 0.000 0.642 92 G HN 1.583 nan 8.290 nan 0.000 0.536 93 H N 0.520 119.624 119.070 0.058 0.000 2.529 93 H HA 0.580 5.143 4.556 0.013 0.000 0.348 93 H C 0.683 176.042 175.328 0.052 0.000 1.152 93 H CA 0.095 56.172 56.048 0.049 0.000 1.202 93 H CB 1.762 31.553 29.762 0.048 0.000 1.562 93 H HN 0.419 nan 8.280 nan 0.000 0.515 94 S N 1.021 116.811 115.700 0.150 0.000 2.592 94 S HA 0.048 4.526 4.470 0.014 0.000 0.271 94 S C 0.936 175.555 174.600 0.033 0.000 1.326 94 S CA -0.592 57.659 58.200 0.084 0.000 1.024 94 S CB 0.903 64.149 63.200 0.077 0.000 0.921 94 S HN 0.674 nan 8.310 nan 0.000 0.527 95 N N 0.114 118.763 118.700 -0.084 0.000 2.104 95 N HA -0.189 4.559 4.740 0.014 0.000 0.190 95 N C 1.430 176.659 175.510 -0.470 0.000 1.024 95 N CA 1.594 54.367 53.050 -0.461 0.000 0.853 95 N CB -0.430 37.586 38.487 -0.785 0.000 1.008 95 N HN 0.758 nan 8.380 nan 0.000 0.424 96 Y N 1.873 121.991 120.300 -0.303 0.000 2.114 96 Y HA -0.258 4.301 4.550 0.014 0.000 0.282 96 Y C 2.737 178.568 175.900 -0.114 0.000 1.165 96 Y CA 1.488 59.471 58.100 -0.196 0.000 1.148 96 Y CB -0.669 37.727 38.460 -0.106 0.000 0.972 96 Y HN -0.072 nan 8.280 nan 0.000 0.504 97 S N -0.021 115.593 115.700 -0.143 0.000 2.359 97 S HA -0.203 4.276 4.470 0.014 0.000 0.224 97 S C 2.036 176.534 174.600 -0.171 0.000 1.035 97 S CA 1.861 59.970 58.200 -0.151 0.000 1.018 97 S CB -0.591 62.633 63.200 0.040 0.000 0.876 97 S HN 0.527 nan 8.310 nan 0.000 0.448 98 I N 1.172 121.689 120.570 -0.088 0.000 2.252 98 I HA -0.133 4.045 4.170 0.014 0.000 0.245 98 I C 2.350 178.493 176.117 0.045 0.000 1.102 98 I CA 0.749 62.049 61.300 0.000 0.000 1.385 98 I CB -0.280 37.818 38.000 0.163 0.000 1.064 98 I HN 0.323 nan 8.210 nan 0.000 0.414 99 L N 0.342 121.572 121.223 0.011 0.000 1.970 99 L HA -0.267 4.081 4.340 0.014 0.000 0.212 99 L C 2.719 179.530 176.870 -0.099 0.000 1.071 99 L CA 1.893 56.762 54.840 0.048 0.000 0.751 99 L CB -0.242 41.772 42.059 -0.075 0.000 0.889 99 L HN 0.248 nan 8.230 nan 0.000 0.432 100 M N -0.350 119.079 119.600 -0.285 0.000 2.080 100 M HA -0.265 4.224 4.480 0.014 0.000 0.260 100 M C 2.083 178.286 176.300 -0.161 0.000 1.068 100 M CA 1.904 57.040 55.300 -0.274 0.000 1.109 100 M CB -1.588 30.754 32.600 -0.430 0.000 1.342 100 M HN 0.403 nan 8.290 nan 0.000 0.405 101 E N -0.467 119.652 120.200 -0.136 0.000 2.106 101 E HA -0.182 4.176 4.350 0.014 0.000 0.192 101 E C 1.913 178.492 176.600 -0.035 0.000 0.984 101 E CA 1.819 58.169 56.400 -0.084 0.000 0.806 101 E CB -0.067 29.578 29.700 -0.091 0.000 0.750 101 E HN 0.507 nan 8.360 nan 0.000 0.458 102 T N -0.439 114.104 114.554 -0.019 0.000 3.014 102 T HA -0.046 4.313 4.350 0.014 0.000 0.263 102 T C 1.949 176.726 174.700 0.128 0.000 1.078 102 T CA 1.233 63.360 62.100 0.046 0.000 1.135 102 T CB -0.086 68.778 68.868 -0.007 0.000 0.895 102 T HN 0.181 nan 8.240 nan 0.000 0.480 103 V N -0.969 118.961 119.914 0.027 0.000 3.306 103 V HA 0.234 4.363 4.120 0.014 0.000 0.264 103 V C 2.191 178.228 176.094 -0.095 0.000 1.149 103 V CA 1.489 63.778 62.300 -0.017 0.000 1.143 103 V CB -0.780 31.016 31.823 -0.046 0.000 0.767 103 V HN 0.528 nan 8.190 nan 0.000 0.476 104 E N 0.366 120.485 120.200 -0.135 0.000 2.085 104 E HA -0.246 4.112 4.350 0.014 0.000 0.194 104 E C 1.403 177.700 176.600 -0.506 0.000 0.994 104 E CA 1.696 57.895 56.400 -0.334 0.000 0.801 104 E CB -0.079 29.371 29.700 -0.416 0.000 0.743 104 E HN 0.828 nan 8.360 nan 0.000 0.453 105 H N -1.241 117.840 119.070 0.018 0.000 2.486 105 H HA 0.365 4.930 4.556 0.015 0.000 0.284 105 H C -0.158 174.923 175.328 -0.412 0.000 1.103 105 H CA 0.245 56.263 56.048 -0.049 0.000 1.089 105 H CB 0.343 30.173 29.762 0.112 0.000 1.603 105 H HN 0.073 nan 8.280 nan 0.000 0.557 106 A N 0.568 123.082 122.820 -0.510 0.000 2.386 106 A HA 0.487 4.815 4.320 0.014 0.000 0.248 106 A C 1.536 178.866 177.584 -0.422 0.000 1.082 106 A CA 0.363 51.882 52.037 -0.864 0.000 0.789 106 A CB 0.466 19.181 19.000 -0.475 0.000 1.025 106 A HN 0.387 nan 8.150 nan 0.000 0.490 107 A N 1.032 123.642 122.820 -0.349 0.000 1.929 107 A HA 0.470 4.799 4.320 0.014 0.000 0.216 107 A C 1.152 178.674 177.584 -0.104 0.000 1.176 107 A CA 1.899 53.859 52.037 -0.129 0.000 0.628 107 A CB -0.402 18.594 19.000 -0.007 0.000 0.816 107 A HN 2.360 nan 8.150 nan 0.000 0.444 108 A N -2.576 120.156 122.820 -0.148 0.000 2.586 108 A HA 0.579 4.908 4.320 0.014 0.000 0.290 108 A C -1.495 175.993 177.584 -0.161 0.000 1.086 108 A CA -0.254 51.696 52.037 -0.144 0.000 0.665 108 A CB 0.647 19.539 19.000 -0.181 0.000 1.279 108 A HN 0.589 nan 8.150 nan 0.000 0.423 109 V N 0.952 120.776 119.914 -0.151 0.000 2.638 109 V HA 0.497 4.626 4.120 0.014 0.000 0.306 109 V C -0.766 175.226 176.094 -0.169 0.000 1.052 109 V CA -0.199 62.013 62.300 -0.146 0.000 0.885 109 V CB 1.651 33.407 31.823 -0.112 0.000 0.999 109 V HN 0.680 nan 8.190 nan 0.000 0.424 110 I N 3.764 124.214 120.570 -0.199 0.000 2.330 110 I HA 0.620 4.799 4.170 0.014 0.000 0.289 110 I C 0.508 176.483 176.117 -0.237 0.000 1.001 110 I CA -0.514 60.662 61.300 -0.207 0.000 1.193 110 I CB 1.729 39.602 38.000 -0.211 0.000 1.345 110 I HN 0.699 nan 8.210 nan 0.000 0.461 111 A N 6.888 129.584 122.820 -0.207 0.000 2.279 111 A HA 0.480 4.808 4.320 0.014 0.000 0.306 111 A C -0.436 177.011 177.584 -0.228 0.000 1.300 111 A CA -0.354 51.552 52.037 -0.219 0.000 0.925 111 A CB 0.717 19.599 19.000 -0.198 0.000 1.152 111 A HN 0.528 nan 8.150 nan 0.000 0.544 112 V N 3.805 123.571 119.914 -0.246 0.000 2.427 112 V HA 0.768 4.897 4.120 0.014 0.000 0.286 112 V C 0.468 176.510 176.094 -0.087 0.000 1.034 112 V CA 1.205 63.404 62.300 -0.169 0.000 0.893 112 V CB 0.708 32.408 31.823 -0.205 0.000 0.982 112 V HN 2.321 nan 8.190 nan 0.000 0.452 113 G N 4.213 112.992 108.800 -0.034 0.000 2.712 113 G HA2 -0.171 3.797 3.960 0.014 0.000 0.686 113 G HA3 -0.171 3.797 3.960 0.014 0.000 0.686 113 G C 0.200 175.091 174.900 -0.015 0.000 1.181 113 G CA -0.160 44.964 45.100 0.039 0.000 0.762 113 G HN 1.017 nan 8.290 nan 0.000 0.641 114 T N 0.581 115.189 114.554 0.091 0.000 2.881 114 T HA -0.183 4.176 4.350 0.014 0.000 0.270 114 T C 2.581 177.368 174.700 0.145 0.000 1.068 114 T CA 2.313 64.491 62.100 0.130 0.000 1.131 114 T CB -0.303 68.798 68.868 0.387 0.000 0.871 114 T HN 0.746 nan 8.240 nan 0.000 0.479 115 C N 1.581 120.989 119.300 0.179 0.000 2.462 115 C HA 0.135 4.604 4.460 0.014 0.000 0.278 115 C C 3.222 178.256 174.990 0.073 0.000 1.253 115 C CA 0.293 59.409 59.018 0.163 0.000 1.713 115 C CB -1.420 26.418 27.740 0.163 0.000 2.049 115 C HN 0.638 nan 8.230 nan 0.000 0.477 116 A N 0.604 123.435 122.820 0.018 0.000 1.933 116 A HA 0.106 4.434 4.320 0.014 0.000 0.218 116 A C 2.335 179.849 177.584 -0.116 0.000 1.175 116 A CA 2.069 54.090 52.037 -0.026 0.000 0.628 116 A CB -0.850 18.108 19.000 -0.070 0.000 0.814 116 A HN 0.579 nan 8.150 nan 0.000 0.444 117 A N -1.615 121.037 122.820 -0.280 0.000 1.873 117 A HA 0.194 4.522 4.320 0.014 0.000 0.215 117 A C 1.422 178.701 177.584 -0.509 0.000 1.186 117 A CA 1.605 53.286 52.037 -0.593 0.000 0.616 117 A CB -0.352 17.948 19.000 -1.167 0.000 0.823 117 A HN 0.543 nan 8.150 nan 0.000 0.442 118 F N -2.956 117.032 119.950 0.063 0.000 2.856 118 F HA 0.446 4.978 4.527 0.009 0.000 0.338 118 F C 1.605 177.455 175.800 0.083 0.000 1.100 118 F CA 0.006 58.045 58.000 0.065 0.000 1.150 118 F CB 0.516 39.550 39.000 0.057 0.000 1.101 118 F HN 0.406 nan 8.300 nan 0.000 0.548 119 G N -0.114 108.814 108.800 0.214 0.000 2.424 119 G HA2 0.030 3.998 3.960 0.014 0.000 0.207 119 G HA3 0.030 3.998 3.960 0.014 0.000 0.207 119 G C 1.178 176.191 174.900 0.189 0.000 1.061 119 G CA 0.132 45.333 45.100 0.168 0.000 0.657 119 G HN 1.027 nan 8.290 nan 0.000 0.508 120 G N 0.339 109.316 108.800 0.295 0.000 2.614 120 G HA2 -0.261 3.707 3.960 0.014 0.000 0.303 120 G HA3 -0.261 3.707 3.960 0.014 0.000 0.303 120 G C 1.224 176.286 174.900 0.269 0.000 1.270 120 G CA 1.070 46.425 45.100 0.425 0.000 0.988 120 G HN 1.431 nan 8.290 nan 0.000 0.551 121 L N 1.576 122.876 121.223 0.127 0.000 2.027 121 L HA 0.008 4.357 4.340 0.014 0.000 0.206 121 L C 0.279 176.962 176.870 -0.313 0.000 1.074 121 L CA 2.303 56.846 54.840 -0.494 0.000 0.745 121 L CB -1.063 40.695 42.059 -0.502 0.000 0.898 121 L HN 0.420 nan 8.230 nan 0.000 0.433 122 P HA -0.209 nan 4.420 nan 0.000 0.219 122 P C 1.196 178.430 177.300 -0.110 0.000 1.146 122 P CA 1.261 64.286 63.100 -0.125 0.000 0.808 122 P CB 0.002 31.666 31.700 -0.060 0.000 0.779 123 Q N -0.733 119.033 119.800 -0.056 0.000 2.389 123 Q HA 0.118 4.466 4.340 0.014 0.000 0.204 123 Q C 0.528 176.504 176.000 -0.041 0.000 0.944 123 Q CA -0.148 55.640 55.803 -0.024 0.000 0.908 123 Q CB -0.202 28.561 28.738 0.041 0.000 1.002 123 Q HN 0.072 nan 8.270 nan 0.000 0.493 124 A N 1.429 124.195 122.820 -0.090 0.000 2.555 124 A HA -0.017 4.311 4.320 0.014 0.000 0.233 124 A C -0.061 177.469 177.584 -0.090 0.000 1.060 124 A CA -0.086 51.899 52.037 -0.088 0.000 0.759 124 A CB 0.043 18.923 19.000 -0.201 0.000 0.995 124 A HN 0.492 nan 8.150 nan 0.000 0.506 125 R N 2.057 122.521 120.500 -0.060 0.000 2.537 125 R HA 0.073 4.422 4.340 0.014 0.000 0.281 125 R C -1.640 174.615 176.300 -0.076 0.000 0.988 125 R CA -0.280 55.786 56.100 -0.056 0.000 1.077 125 R CB 0.347 30.622 30.300 -0.042 0.000 0.932 125 R HN 0.621 nan 8.270 nan 0.000 0.409 126 P HA 0.089 nan 4.420 nan 0.000 0.266 126 P C -1.043 176.217 177.300 -0.068 0.000 1.561 126 P CA -0.216 62.849 63.100 -0.058 0.000 1.089 126 P CB 0.145 31.815 31.700 -0.050 0.000 1.534 127 N N 1.554 120.202 118.700 -0.087 0.000 2.681 127 N HA -0.115 4.634 4.740 0.014 0.000 0.259 127 N C -1.704 173.726 175.510 -0.133 0.000 1.066 127 N CA 0.340 53.331 53.050 -0.099 0.000 0.717 127 N CB -1.273 37.177 38.487 -0.061 0.000 0.885 127 N HN 0.130 nan 8.380 nan 0.000 0.547 128 P HA -0.092 nan 4.420 nan 0.000 0.219 128 P C 1.144 178.195 177.300 -0.415 0.000 1.146 128 P CA 1.953 64.917 63.100 -0.226 0.000 0.808 128 P CB 0.041 31.604 31.700 -0.229 0.000 0.779 129 T N -6.269 107.991 114.554 -0.489 0.000 3.054 129 T HA 0.403 4.761 4.350 0.014 0.000 0.255 129 T C 1.312 175.875 174.700 -0.229 0.000 1.035 129 T CA 0.224 61.818 62.100 -0.842 0.000 0.941 129 T CB -0.565 67.851 68.868 -0.754 0.000 1.026 129 T HN 0.197 nan 8.240 nan 0.000 0.533 130 G N 1.618 110.357 108.800 -0.101 0.000 2.198 130 G HA2 -0.017 3.951 3.960 0.014 0.000 0.257 130 G HA3 -0.017 3.951 3.960 0.014 0.000 0.257 130 G C 0.302 175.205 174.900 0.005 0.000 1.042 130 G CA -0.148 44.954 45.100 0.003 0.000 0.791 130 G HN 1.209 nan 8.290 nan 0.000 0.502 131 A N -0.606 122.199 122.820 -0.024 0.000 2.498 131 A HA 0.698 5.026 4.320 0.014 0.000 0.239 131 A C 0.622 178.220 177.584 0.023 0.000 1.068 131 A CA 0.865 52.903 52.037 0.001 0.000 0.766 131 A CB 0.314 19.305 19.000 -0.015 0.000 1.003 131 A HN 0.731 nan 8.150 nan 0.000 0.497 132 M N 1.226 120.850 119.600 0.040 0.000 2.658 132 M HA 0.388 4.876 4.480 0.014 0.000 0.295 132 M C 0.403 176.746 176.300 0.072 0.000 1.248 132 M CA -0.557 54.776 55.300 0.055 0.000 0.843 132 M CB 2.504 35.132 32.600 0.047 0.000 1.749 132 M HN 0.896 nan 8.290 nan 0.000 0.464 133 S N -0.159 115.590 115.700 0.082 0.000 2.707 133 S HA 0.423 4.901 4.470 0.014 0.000 0.276 133 S C 0.764 175.402 174.600 0.063 0.000 1.179 133 S CA -0.866 57.379 58.200 0.075 0.000 0.992 133 S CB 1.080 64.338 63.200 0.095 0.000 1.030 133 S HN 0.483 nan 8.310 nan 0.000 0.554 134 V N 0.981 120.916 119.914 0.035 0.000 2.295 134 V HA -0.180 3.949 4.120 0.014 0.000 0.246 134 V C 2.539 178.649 176.094 0.027 0.000 1.049 134 V CA 2.268 64.584 62.300 0.026 0.000 1.024 134 V CB -0.907 30.906 31.823 -0.017 0.000 0.648 134 V HN 0.851 nan 8.190 nan 0.000 0.447 135 M N -0.592 119.025 119.600 0.029 0.000 2.319 135 M HA -0.145 4.344 4.480 0.014 0.000 0.265 135 M C 1.837 178.171 176.300 0.056 0.000 1.068 135 M CA 1.347 56.672 55.300 0.040 0.000 1.118 135 M CB -0.387 32.249 32.600 0.060 0.000 1.395 135 M HN 0.319 nan 8.290 nan 0.000 0.435 136 D N 0.134 120.576 120.400 0.070 0.000 2.182 136 D HA -0.130 4.518 4.640 0.014 0.000 0.201 136 D C 1.609 177.950 176.300 0.068 0.000 0.986 136 D CA 1.234 55.275 54.000 0.068 0.000 0.847 136 D CB 0.142 40.984 40.800 0.070 0.000 0.942 136 D HN 0.243 nan 8.370 nan 0.000 0.467 137 L N -0.483 120.788 121.223 0.079 0.000 2.537 137 L HA 0.160 4.508 4.340 0.014 0.000 0.224 137 L C 0.290 177.206 176.870 0.076 0.000 1.065 137 L CA 0.412 55.321 54.840 0.115 0.000 0.860 137 L CB 0.375 42.527 42.059 0.155 0.000 1.086 137 L HN -0.257 nan 8.230 nan 0.000 0.482 138 V N -0.014 119.923 119.914 0.038 0.000 2.357 138 V HA 0.335 4.463 4.120 0.014 0.000 0.284 138 V C 0.871 176.967 176.094 0.003 0.000 1.018 138 V CA -0.368 61.936 62.300 0.006 0.000 0.841 138 V CB 1.819 33.635 31.823 -0.013 0.000 0.991 138 V HN 0.126 nan 8.190 nan 0.000 0.437 139 R N 1.426 121.925 120.500 -0.002 0.000 2.287 139 R HA 0.258 4.606 4.340 0.014 0.000 0.197 139 R C 0.836 177.129 176.300 -0.012 0.000 0.900 139 R CA 0.498 56.598 56.100 -0.001 0.000 1.052 139 R CB 0.429 30.734 30.300 0.007 0.000 1.117 139 R HN 0.636 nan 8.270 nan 0.000 0.568 140 D N 0.280 120.666 120.400 -0.024 0.000 2.891 140 D HA 0.166 4.814 4.640 0.014 0.000 0.312 140 D C -0.840 175.437 176.300 -0.038 0.000 1.354 140 D CA 0.071 54.054 54.000 -0.028 0.000 0.838 140 D CB 0.552 41.336 40.800 -0.025 0.000 1.117 140 D HN -0.161 nan 8.370 nan 0.000 0.473 141 K N 0.667 121.041 120.400 -0.043 0.000 2.426 141 K HA 0.439 4.768 4.320 0.014 0.000 0.251 141 K C -2.693 173.878 176.600 -0.048 0.000 0.941 141 K CA -1.771 54.483 56.287 -0.055 0.000 0.808 141 K CB 2.182 34.637 32.500 -0.075 0.000 1.265 141 K HN -0.200 nan 8.250 nan 0.000 0.432 142 P HA 0.028 nan 4.420 nan 0.000 0.262 142 P C -1.141 176.119 177.300 -0.067 0.000 1.199 142 P CA -0.273 62.799 63.100 -0.047 0.000 0.763 142 P CB 0.465 32.142 31.700 -0.039 0.000 0.790 143 V N 5.843 125.722 119.914 -0.059 0.000 2.409 143 V HA 0.370 4.498 4.120 0.014 0.000 0.291 143 V C 0.338 176.387 176.094 -0.075 0.000 1.020 143 V CA -0.531 61.724 62.300 -0.074 0.000 0.848 143 V CB 1.474 33.263 31.823 -0.056 0.000 0.990 143 V HN 0.386 nan 8.190 nan 0.000 0.430 144 I N 4.630 125.139 120.570 -0.101 0.000 2.359 144 I HA 0.428 4.606 4.170 0.014 0.000 0.294 144 I C -0.210 175.835 176.117 -0.121 0.000 0.987 144 I CA -0.520 60.724 61.300 -0.093 0.000 1.225 144 I CB 1.431 39.373 38.000 -0.097 0.000 1.366 144 I HN 0.509 nan 8.210 nan 0.000 0.466 145 N N 5.671 124.294 118.700 -0.129 0.000 2.426 145 N HA 0.309 5.057 4.740 0.014 0.000 0.275 145 N C -0.695 174.665 175.510 -0.249 0.000 1.019 145 N CA -0.278 52.639 53.050 -0.222 0.000 0.941 145 N CB 2.337 40.674 38.487 -0.251 0.000 1.123 145 N HN 0.247 nan 8.380 nan 0.000 0.486 146 V N 5.009 124.785 119.914 -0.231 0.000 2.260 146 V HA 0.280 4.408 4.120 0.014 0.000 0.263 146 V C -1.960 174.062 176.094 -0.119 0.000 1.036 146 V CA -1.210 61.010 62.300 -0.133 0.000 0.874 146 V CB 0.963 32.786 31.823 -0.001 0.000 1.116 146 V HN 0.534 nan 8.190 nan 0.000 0.454 147 P HA 0.739 nan 4.420 nan 0.000 0.306 147 P C 0.149 177.535 177.300 0.143 0.000 1.309 147 P CA -0.102 62.936 63.100 -0.103 0.000 0.759 147 P CB 1.879 33.489 31.700 -0.150 0.000 1.314 148 G N -2.245 106.643 108.800 0.146 0.000 2.428 148 G HA2 0.034 4.003 3.960 0.014 0.000 0.681 148 G HA3 0.034 4.003 3.960 0.014 0.000 0.681 148 G C -1.460 173.538 174.900 0.163 0.000 1.340 148 G CA -0.442 44.755 45.100 0.162 0.000 0.915 148 G HN 0.700 nan 8.290 nan 0.000 0.645 149 C N 3.835 123.224 119.300 0.148 0.000 3.445 149 C HA 0.703 5.171 4.460 0.014 0.000 0.213 149 C C -1.383 173.725 174.990 0.197 0.000 1.319 149 C CA -0.801 58.338 59.018 0.203 0.000 1.402 149 C CB -0.813 27.066 27.740 0.230 0.000 1.819 149 C HN 0.827 nan 8.230 nan 0.000 0.491 150 P HA 0.560 nan 4.420 nan 0.000 0.284 150 P C -2.931 174.583 177.300 0.356 0.000 1.287 150 P CA -1.592 61.688 63.100 0.299 0.000 0.824 150 P CB 0.331 32.204 31.700 0.288 0.000 1.180 151 P HA 0.091 nan 4.420 nan 0.000 0.269 151 P C 0.128 177.346 177.300 -0.136 0.000 1.217 151 P CA 0.212 63.378 63.100 0.109 0.000 0.783 151 P CB 0.135 31.885 31.700 0.083 0.000 0.898 152 I N 3.557 123.805 120.570 -0.535 0.000 2.710 152 I HA -0.047 4.132 4.170 0.014 0.000 0.286 152 I C -1.147 174.607 176.117 -0.606 0.000 1.181 152 I CA -1.142 59.459 61.300 -1.166 0.000 1.430 152 I CB 0.148 37.486 38.000 -1.104 0.000 1.367 152 I HN 0.351 nan 8.210 nan 0.000 0.577 153 P HA -0.209 nan 4.420 nan 0.000 0.215 153 P C 1.576 178.746 177.300 -0.216 0.000 1.163 153 P CA 1.722 64.699 63.100 -0.205 0.000 0.894 153 P CB 0.079 31.720 31.700 -0.100 0.000 0.791 154 M N -1.601 117.838 119.600 -0.268 0.000 2.630 154 M HA -0.072 4.416 4.480 0.014 0.000 0.254 154 M C 1.538 177.568 176.300 -0.452 0.000 1.092 154 M CA 0.843 55.988 55.300 -0.258 0.000 1.087 154 M CB -0.335 32.154 32.600 -0.185 0.000 1.453 154 M HN -0.172 nan 8.290 nan 0.000 0.509 155 V N 0.352 119.904 119.914 -0.603 0.000 2.407 155 V HA -0.214 3.914 4.120 0.014 0.000 0.245 155 V C 2.084 177.871 176.094 -0.513 0.000 1.041 155 V CA 1.415 63.147 62.300 -0.947 0.000 1.040 155 V CB -0.346 30.992 31.823 -0.810 0.000 0.671 155 V HN 0.413 nan 8.190 nan 0.000 0.455 156 I N 1.162 121.580 120.570 -0.253 0.000 2.179 156 I HA -0.233 3.946 4.170 0.014 0.000 0.242 156 I C 2.676 178.769 176.117 -0.040 0.000 1.088 156 I CA 2.133 63.386 61.300 -0.079 0.000 1.357 156 I CB -0.763 37.246 38.000 0.015 0.000 1.051 156 I HN 0.489 nan 8.210 nan 0.000 0.409 157 T N -1.651 112.867 114.554 -0.062 0.000 2.985 157 T HA 0.032 4.390 4.350 0.014 0.000 0.266 157 T C 2.007 176.710 174.700 0.006 0.000 1.076 157 T CA 0.744 62.842 62.100 -0.004 0.000 1.135 157 T CB -0.809 68.053 68.868 -0.010 0.000 0.890 157 T HN 0.407 nan 8.240 nan 0.000 0.480 158 G N 1.425 110.185 108.800 -0.067 0.000 2.440 158 G HA2 -0.161 3.807 3.960 0.014 0.000 0.218 158 G HA3 -0.161 3.807 3.960 0.014 0.000 0.218 158 G C 1.591 176.665 174.900 0.289 0.000 1.154 158 G CA 1.016 46.163 45.100 0.079 0.000 0.767 158 G HN 0.474 nan 8.290 nan 0.000 0.552 159 V N 1.016 121.059 119.914 0.215 0.000 2.358 159 V HA -0.120 4.008 4.120 0.014 0.000 0.246 159 V C 2.784 179.021 176.094 0.238 0.000 1.047 159 V CA 1.515 63.980 62.300 0.274 0.000 1.035 159 V CB -0.339 31.591 31.823 0.177 0.000 0.658 159 V HN 0.394 nan 8.190 nan 0.000 0.452 160 I N 0.382 121.053 120.570 0.168 0.000 2.252 160 I HA -0.209 3.969 4.170 0.014 0.000 0.245 160 I C 2.665 178.907 176.117 0.208 0.000 1.102 160 I CA 1.396 62.806 61.300 0.183 0.000 1.385 160 I CB -0.583 37.499 38.000 0.137 0.000 1.064 160 I HN 0.280 nan 8.210 nan 0.000 0.414 161 A N 0.098 123.006 122.820 0.146 0.000 1.902 161 A HA -0.292 4.036 4.320 0.014 0.000 0.217 161 A C 2.348 180.039 177.584 0.180 0.000 1.181 161 A CA 1.773 53.852 52.037 0.070 0.000 0.623 161 A CB -1.017 17.999 19.000 0.027 0.000 0.818 161 A HN 0.491 nan 8.150 nan 0.000 0.443 162 H N -1.856 117.353 119.070 0.232 0.000 2.319 162 H HA -0.220 4.345 4.556 0.015 0.000 0.299 162 H C 1.976 177.500 175.328 0.327 0.000 1.092 162 H CA 2.319 58.577 56.048 0.351 0.000 1.302 162 H CB -0.554 29.385 29.762 0.296 0.000 1.373 162 H HN 0.631 nan 8.280 nan 0.000 0.497 163 Y N 0.325 120.846 120.300 0.368 0.000 2.145 163 Y HA -0.231 4.329 4.550 0.016 0.000 0.286 163 Y C 2.425 178.402 175.900 0.128 0.000 1.145 163 Y CA 1.298 59.545 58.100 0.245 0.000 1.148 163 Y CB -0.216 38.339 38.460 0.159 0.000 0.981 163 Y HN 0.110 nan 8.280 nan 0.000 0.507 164 L N -0.730 120.543 121.223 0.083 0.000 2.027 164 L HA -0.180 4.169 4.340 0.014 0.000 0.206 164 L C 2.416 179.179 176.870 -0.178 0.000 1.074 164 L CA 1.332 56.126 54.840 -0.078 0.000 0.745 164 L CB -1.277 40.774 42.059 -0.013 0.000 0.898 164 L HN 0.182 nan 8.230 nan 0.000 0.433 165 V N -1.684 118.079 119.914 -0.251 0.000 2.407 165 V HA -0.186 3.943 4.120 0.014 0.000 0.245 165 V C 1.895 177.620 176.094 -0.615 0.000 1.041 165 V CA 1.362 63.355 62.300 -0.512 0.000 1.040 165 V CB -0.455 30.896 31.823 -0.787 0.000 0.671 165 V HN 0.241 nan 8.190 nan 0.000 0.455 166 F N 0.298 120.152 119.950 -0.160 0.000 2.727 166 F HA 0.467 5.003 4.527 0.013 0.000 0.302 166 F C 1.868 177.603 175.800 -0.109 0.000 1.097 166 F CA 0.586 58.489 58.000 -0.162 0.000 1.330 166 F CB -0.247 38.578 39.000 -0.291 0.000 1.084 166 F HN 0.243 nan 8.300 nan 0.000 0.578 167 G N 1.371 110.141 108.800 -0.050 0.000 2.153 167 G HA2 -0.289 3.679 3.960 0.014 0.000 0.252 167 G HA3 -0.289 3.679 3.960 0.014 0.000 0.252 167 G C 0.266 175.141 174.900 -0.041 0.000 0.994 167 G CA 0.408 45.430 45.100 -0.131 0.000 0.698 167 G HN 0.458 nan 8.290 nan 0.000 0.521 168 R N -0.879 119.690 120.500 0.115 0.000 2.764 168 R HA 0.674 5.022 4.340 0.014 0.000 0.270 168 R C -0.399 176.136 176.300 0.392 0.000 1.014 168 R CA -1.230 55.000 56.100 0.216 0.000 0.904 168 R CB 0.792 31.198 30.300 0.176 0.000 1.236 168 R HN 0.200 nan 8.270 nan 0.000 0.466 169 L N 1.986 123.392 121.223 0.304 0.000 2.456 169 L HA 0.238 4.586 4.340 0.014 0.000 0.272 169 L C -1.740 175.152 176.870 0.036 0.000 1.189 169 L CA -1.661 53.292 54.840 0.188 0.000 0.846 169 L CB 0.309 42.423 42.059 0.092 0.000 1.111 169 L HN 0.384 nan 8.230 nan 0.000 0.475 170 P HA -0.026 nan 4.420 nan 0.000 0.269 170 P C -0.512 176.689 177.300 -0.165 0.000 1.211 170 P CA -0.234 62.583 63.100 -0.471 0.000 0.781 170 P CB 0.470 31.875 31.700 -0.491 0.000 0.877 171 E N 1.112 121.234 120.200 -0.130 0.000 2.384 171 E HA 0.216 4.574 4.350 0.014 0.000 0.266 171 E C -0.852 175.709 176.600 -0.065 0.000 1.012 171 E CA 0.286 56.643 56.400 -0.071 0.000 0.901 171 E CB -0.061 29.602 29.700 -0.061 0.000 0.967 171 E HN 0.249 nan 8.360 nan 0.000 0.435 172 L N 3.422 124.621 121.223 -0.040 0.000 2.354 172 L HA 0.416 4.764 4.340 0.014 0.000 0.269 172 L C 0.009 176.866 176.870 -0.021 0.000 1.005 172 L CA -1.329 53.497 54.840 -0.022 0.000 0.819 172 L CB 1.627 43.673 42.059 -0.022 0.000 1.311 172 L HN 0.662 nan 8.230 nan 0.000 0.423 173 D N 0.886 121.283 120.400 -0.004 0.000 2.440 173 D HA 0.090 4.738 4.640 0.014 0.000 0.269 173 D C 1.189 177.444 176.300 -0.075 0.000 1.249 173 D CA -0.151 53.830 54.000 -0.033 0.000 1.055 173 D CB 0.549 41.344 40.800 -0.009 0.000 1.104 173 D HN 0.557 nan 8.370 nan 0.000 0.561 174 G N -1.996 106.697 108.800 -0.177 0.000 2.598 174 G HA2 -0.155 3.813 3.960 0.014 0.000 0.215 174 G HA3 -0.155 3.813 3.960 0.014 0.000 0.215 174 G C 0.522 175.206 174.900 -0.360 0.000 1.131 174 G CA 0.220 45.147 45.100 -0.289 0.000 0.785 174 G HN 0.426 nan 8.290 nan 0.000 0.539 175 Y N 0.159 120.441 120.300 -0.031 0.000 2.493 175 Y HA 0.360 4.919 4.550 0.014 0.000 0.275 175 Y C 1.912 177.853 175.900 0.069 0.000 1.183 175 Y CA -0.548 57.575 58.100 0.037 0.000 1.258 175 Y CB 0.208 38.689 38.460 0.035 0.000 1.108 175 Y HN 0.207 nan 8.280 nan 0.000 0.521 176 G N 0.825 109.681 108.800 0.092 0.000 2.143 176 G HA2 -0.298 3.670 3.960 0.014 0.000 0.248 176 G HA3 -0.298 3.670 3.960 0.014 0.000 0.248 176 G C 0.223 175.126 174.900 0.004 0.000 0.991 176 G CA -0.326 44.797 45.100 0.038 0.000 0.689 176 G HN 0.352 nan 8.290 nan 0.000 0.522 177 R N 0.386 120.893 120.500 0.013 0.000 2.407 177 R HA 0.474 4.822 4.340 0.014 0.000 0.303 177 R C -2.732 173.610 176.300 0.070 0.000 0.981 177 R CA -2.067 53.989 56.100 -0.074 0.000 0.905 177 R CB 1.397 31.550 30.300 -0.244 0.000 1.099 177 R HN 0.034 nan 8.270 nan 0.000 0.459 178 P HA 0.022 nan 4.420 nan 0.000 0.271 178 P C 0.474 177.856 177.300 0.136 0.000 1.220 178 P CA 0.122 63.296 63.100 0.124 0.000 0.768 178 P CB 0.600 32.409 31.700 0.180 0.000 0.848 179 L N 2.718 123.937 121.223 -0.007 0.000 2.191 179 L HA -0.206 4.142 4.340 0.014 0.000 0.212 179 L C 2.306 179.088 176.870 -0.146 0.000 1.103 179 L CA 1.591 56.418 54.840 -0.022 0.000 0.769 179 L CB -0.822 41.210 42.059 -0.045 0.000 0.908 179 L HN 0.409 nan 8.230 nan 0.000 0.438 180 A N -0.158 122.427 122.820 -0.392 0.000 2.024 180 A HA -0.190 4.138 4.320 0.014 0.000 0.220 180 A C 1.732 178.918 177.584 -0.662 0.000 1.164 180 A CA 1.792 53.418 52.037 -0.685 0.000 0.643 180 A CB -0.418 17.883 19.000 -1.165 0.000 0.806 180 A HN 0.420 nan 8.150 nan 0.000 0.451 181 F N -4.322 115.583 119.950 -0.075 0.000 2.740 181 F HA 0.286 4.820 4.527 0.012 0.000 0.304 181 F C 0.961 176.455 175.800 -0.510 0.000 1.098 181 F CA -0.297 57.507 58.000 -0.325 0.000 1.258 181 F CB 0.057 38.789 39.000 -0.447 0.000 1.061 181 F HN 0.207 nan 8.300 nan 0.000 0.598 182 Y N -0.989 119.413 120.300 0.170 0.000 2.641 182 Y HA 0.403 4.963 4.550 0.017 0.000 0.248 182 Y C 2.024 178.049 175.900 0.208 0.000 1.170 182 Y CA -0.223 57.993 58.100 0.195 0.000 1.201 182 Y CB 0.083 38.656 38.460 0.188 0.000 1.232 182 Y HN -0.001 nan 8.280 nan 0.000 0.537 183 G N -0.362 108.574 108.800 0.226 0.000 2.484 183 G HA2 -0.029 3.939 3.960 0.014 0.000 0.218 183 G HA3 -0.029 3.939 3.960 0.014 0.000 0.218 183 G C 0.659 175.732 174.900 0.290 0.000 1.130 183 G CA 0.560 45.772 45.100 0.187 0.000 0.784 183 G HN 0.079 nan 8.290 nan 0.000 0.543 184 Q N 0.108 120.072 119.800 0.273 0.000 2.394 184 Q HA 0.404 4.753 4.340 0.014 0.000 0.273 184 Q C -0.295 175.677 176.000 -0.046 0.000 1.089 184 Q CA -0.545 55.359 55.803 0.168 0.000 0.812 184 Q CB 1.958 30.718 28.738 0.037 0.000 1.353 184 Q HN 0.227 nan 8.270 nan 0.000 0.438 185 S N 0.908 116.347 115.700 -0.436 0.000 2.593 185 S HA 0.241 4.719 4.470 0.014 0.000 0.269 185 S C 1.467 175.912 174.600 -0.259 0.000 1.334 185 S CA -0.624 57.146 58.200 -0.716 0.000 1.015 185 S CB 0.556 63.289 63.200 -0.779 0.000 0.912 185 S HN 0.546 nan 8.310 nan 0.000 0.541 186 I N 1.263 121.729 120.570 -0.174 0.000 2.151 186 I HA -0.198 3.981 4.170 0.014 0.000 0.243 186 I C 2.469 178.613 176.117 0.044 0.000 1.080 186 I CA 2.269 63.545 61.300 -0.039 0.000 1.339 186 I CB -1.819 36.237 38.000 0.092 0.000 1.039 186 I HN 0.949 nan 8.210 nan 0.000 0.409 187 H N 0.916 119.938 119.070 -0.080 0.000 2.491 187 H HA -0.097 4.469 4.556 0.016 0.000 0.290 187 H C 1.259 176.539 175.328 -0.081 0.000 1.050 187 H CA 1.324 57.329 56.048 -0.071 0.000 1.309 187 H CB -0.009 29.676 29.762 -0.128 0.000 1.392 187 H HN 0.185 nan 8.280 nan 0.000 0.554 188 D N -0.635 119.722 120.400 -0.072 0.000 2.340 188 D HA 0.041 4.689 4.640 0.014 0.000 0.220 188 D C 1.032 177.286 176.300 -0.076 0.000 1.039 188 D CA 0.242 54.179 54.000 -0.104 0.000 0.866 188 D CB 0.330 41.093 40.800 -0.063 0.000 0.913 188 D HN 0.256 nan 8.370 nan 0.000 0.523 189 R N -0.755 119.708 120.500 -0.061 0.000 2.541 189 R HA 0.136 4.485 4.340 0.014 0.000 0.332 189 R C -0.058 176.254 176.300 0.020 0.000 0.951 189 R CA -0.276 55.798 56.100 -0.042 0.000 1.136 189 R CB -0.519 29.726 30.300 -0.092 0.000 1.449 189 R HN 0.054 nan 8.270 nan 0.000 0.531 190 C N 2.688 122.029 119.300 0.068 0.000 2.585 190 C HA 0.094 4.562 4.460 0.014 0.000 0.406 190 C C 2.137 177.282 174.990 0.258 0.000 1.312 190 C CA -0.616 58.556 59.018 0.257 0.000 1.924 190 C CB -0.682 27.223 27.740 0.274 0.000 2.578 190 C HN 0.698 nan 8.230 nan 0.000 0.580 191 Y N 3.696 124.165 120.300 0.281 0.000 2.569 191 Y HA 0.032 4.590 4.550 0.013 0.000 0.293 191 Y C 1.978 178.022 175.900 0.239 0.000 1.144 191 Y CA 1.159 59.398 58.100 0.231 0.000 1.321 191 Y CB -0.455 38.146 38.460 0.236 0.000 0.982 191 Y HN 0.687 nan 8.280 nan 0.000 0.558 192 R N 0.015 120.337 120.500 -0.297 0.000 2.334 192 R HA 0.108 4.456 4.340 0.014 0.000 0.216 192 R C 1.847 178.229 176.300 0.135 0.000 0.905 192 R CA 0.194 56.188 56.100 -0.177 0.000 1.064 192 R CB -0.021 30.090 30.300 -0.315 0.000 1.046 192 R HN 0.187 nan 8.270 nan 0.000 0.508 193 R N 2.141 122.685 120.500 0.073 0.000 2.105 193 R HA -0.072 4.277 4.340 0.014 0.000 0.239 193 R C -0.978 175.354 176.300 0.054 0.000 1.135 193 R CA 1.561 57.661 56.100 -0.001 0.000 0.967 193 R CB -1.092 29.103 30.300 -0.175 0.000 0.861 193 R HN 0.085 nan 8.270 nan 0.000 0.442 194 P HA -0.033 nan 4.420 nan 0.000 0.226 194 P C 0.428 177.542 177.300 -0.310 0.000 1.153 194 P CA 1.030 64.056 63.100 -0.125 0.000 0.777 194 P CB -0.033 31.559 31.700 -0.180 0.000 0.794 195 F N -2.646 117.215 119.950 -0.149 0.000 2.234 195 F HA -0.059 4.476 4.527 0.013 0.000 0.296 195 F C 2.374 177.942 175.800 -0.387 0.000 1.089 195 F CA 0.780 58.592 58.000 -0.313 0.000 1.343 195 F CB -1.430 37.396 39.000 -0.290 0.000 1.040 195 F HN -0.101 nan 8.300 nan 0.000 0.498 196 Y N 1.507 121.715 120.300 -0.154 0.000 2.114 196 Y HA -0.291 4.268 4.550 0.014 0.000 0.282 196 Y C 2.021 177.765 175.900 -0.260 0.000 1.165 196 Y CA 1.996 59.980 58.100 -0.195 0.000 1.148 196 Y CB -0.560 37.945 38.460 0.075 0.000 0.972 196 Y HN -0.032 nan 8.280 nan 0.000 0.504 197 D N -0.010 120.354 120.400 -0.060 0.000 2.264 197 D HA -0.107 4.541 4.640 0.014 0.000 0.208 197 D C 1.501 177.625 176.300 -0.293 0.000 0.966 197 D CA 1.221 55.143 54.000 -0.130 0.000 0.864 197 D CB -0.156 40.617 40.800 -0.045 0.000 0.933 197 D HN 0.444 nan 8.370 nan 0.000 0.499 198 K N -0.328 119.840 120.400 -0.387 0.000 2.444 198 K HA 0.188 4.516 4.320 0.014 0.000 0.193 198 K C 0.903 177.213 176.600 -0.482 0.000 1.024 198 K CA 0.278 56.318 56.287 -0.412 0.000 1.077 198 K CB 0.685 32.899 32.500 -0.477 0.000 0.833 198 K HN 0.061 nan 8.250 nan 0.000 0.517 199 G N 1.847 110.260 108.800 -0.644 0.000 2.176 199 G HA2 -0.260 3.709 3.960 0.014 0.000 0.252 199 G HA3 -0.260 3.709 3.960 0.014 0.000 0.252 199 G C -0.163 174.170 174.900 -0.945 0.000 1.024 199 G CA -0.120 44.539 45.100 -0.735 0.000 0.755 199 G HN 0.219 nan 8.290 nan 0.000 0.507 200 L N 0.149 120.706 121.223 -1.110 0.000 2.277 200 L HA 0.669 5.018 4.340 0.014 0.000 0.284 200 L C -0.298 176.189 176.870 -0.638 0.000 1.028 200 L CA -0.832 53.436 54.840 -0.953 0.000 0.835 200 L CB 0.534 41.839 42.059 -1.255 0.000 1.215 200 L HN 0.038 nan 8.230 nan 0.000 0.425 201 F N 1.366 121.426 119.950 0.183 0.000 2.546 201 F HA 0.637 5.173 4.527 0.015 0.000 0.320 201 F C 0.592 176.600 175.800 0.347 0.000 1.076 201 F CA -0.949 57.206 58.000 0.258 0.000 0.928 201 F CB 1.677 40.764 39.000 0.145 0.000 1.189 201 F HN 0.367 nan 8.300 nan 0.000 0.465 202 A N 1.689 124.757 122.820 0.412 0.000 2.440 202 A HA 0.368 4.696 4.320 0.014 0.000 0.251 202 A C 0.739 178.370 177.584 0.078 0.000 1.089 202 A CA -0.233 51.899 52.037 0.158 0.000 0.779 202 A CB 0.231 19.237 19.000 0.010 0.000 1.022 202 A HN 0.783 nan 8.150 nan 0.000 0.492 203 E N 0.675 120.884 120.200 0.015 0.000 2.476 203 E HA 0.096 4.454 4.350 0.014 0.000 0.199 203 E C 0.380 176.898 176.600 -0.137 0.000 1.021 203 E CA 0.905 57.286 56.400 -0.031 0.000 0.907 203 E CB 0.264 29.976 29.700 0.020 0.000 0.974 203 E HN 0.772 nan 8.360 nan 0.000 0.489 204 S N -1.433 114.144 115.700 -0.205 0.000 2.727 204 S HA 0.350 4.828 4.470 0.014 0.000 0.278 204 S C 0.022 174.390 174.600 -0.387 0.000 1.186 204 S CA -0.708 57.312 58.200 -0.301 0.000 0.836 204 S CB -0.150 62.994 63.200 -0.093 0.000 1.186 204 S HN -0.080 nan 8.310 nan 0.000 0.499 205 F N 1.680 121.604 119.950 -0.043 0.000 2.661 205 F HA 0.199 4.733 4.527 0.012 0.000 0.298 205 F C 1.372 177.144 175.800 -0.047 0.000 1.137 205 F CA 0.668 58.642 58.000 -0.044 0.000 1.454 205 F CB 0.050 39.025 39.000 -0.041 0.000 1.103 205 F HN 0.749 nan 8.300 nan 0.000 0.577 206 D N -1.869 118.569 120.400 0.063 0.000 2.712 206 D HA 0.032 4.681 4.640 0.014 0.000 0.300 206 D C -0.306 175.968 176.300 -0.044 0.000 1.521 206 D CA -0.346 53.659 54.000 0.009 0.000 0.790 206 D CB -0.924 39.893 40.800 0.028 0.000 1.155 206 D HN 0.156 nan 8.370 nan 0.000 0.456 207 D N 0.025 120.380 120.400 -0.074 0.000 2.414 207 D HA -0.032 4.616 4.640 0.014 0.000 0.251 207 D C 1.229 177.423 176.300 -0.177 0.000 1.252 207 D CA -0.459 53.479 54.000 -0.103 0.000 0.999 207 D CB 1.138 41.886 40.800 -0.087 0.000 1.093 207 D HN 0.045 nan 8.370 nan 0.000 0.515 208 E N -0.223 119.842 120.200 -0.224 0.000 2.070 208 E HA -0.189 4.170 4.350 0.014 0.000 0.197 208 E C 1.955 178.165 176.600 -0.649 0.000 1.004 208 E CA 1.571 57.755 56.400 -0.361 0.000 0.805 208 E CB -0.729 28.773 29.700 -0.328 0.000 0.744 208 E HN 0.678 nan 8.360 nan 0.000 0.451 209 G N 0.734 109.096 108.800 -0.730 0.000 2.418 209 G HA2 -0.238 3.730 3.960 0.014 0.000 0.217 209 G HA3 -0.238 3.730 3.960 0.014 0.000 0.217 209 G C 1.703 176.337 174.900 -0.443 0.000 1.158 209 G CA 1.208 45.765 45.100 -0.906 0.000 0.771 209 G HN 0.438 nan 8.290 nan 0.000 0.545 210 A N 0.929 123.605 122.820 -0.239 0.000 1.883 210 A HA -0.073 4.256 4.320 0.014 0.000 0.217 210 A C 2.299 179.782 177.584 -0.168 0.000 1.186 210 A CA 2.094 54.042 52.037 -0.149 0.000 0.624 210 A CB -0.405 18.540 19.000 -0.093 0.000 0.822 210 A HN 0.386 nan 8.150 nan 0.000 0.444 211 K N -0.626 119.648 120.400 -0.209 0.000 2.211 211 K HA -0.075 4.253 4.320 0.014 0.000 0.203 211 K C 1.674 178.157 176.600 -0.193 0.000 1.050 211 K CA 1.238 57.427 56.287 -0.165 0.000 0.945 211 K CB -0.028 32.378 32.500 -0.157 0.000 0.732 211 K HN 0.529 nan 8.250 nan 0.000 0.451 212 Q N -0.532 119.065 119.800 -0.339 0.000 2.280 212 Q HA 0.087 4.436 4.340 0.014 0.000 0.201 212 Q C 0.533 176.377 176.000 -0.260 0.000 0.890 212 Q CA 0.541 56.155 55.803 -0.315 0.000 0.947 212 Q CB 1.276 29.695 28.738 -0.532 0.000 1.081 212 Q HN 0.478 nan 8.270 nan 0.000 0.502 213 G N 1.102 109.775 108.800 -0.211 0.000 2.176 213 G HA2 -0.193 3.775 3.960 0.014 0.000 0.252 213 G HA3 -0.193 3.775 3.960 0.014 0.000 0.252 213 G C -0.350 174.390 174.900 -0.267 0.000 1.024 213 G CA -0.184 44.810 45.100 -0.177 0.000 0.755 213 G HN 0.171 nan 8.290 nan 0.000 0.507 214 W N -0.825 120.230 121.300 -0.409 0.000 2.079 214 W HA 0.559 5.227 4.660 0.013 0.000 0.354 214 W C 1.446 177.902 176.519 -0.105 0.000 1.302 214 W CA -1.375 55.808 57.345 -0.271 0.000 1.281 214 W CB -0.368 29.042 29.460 -0.083 0.000 1.165 214 W HN 0.436 nan 8.180 nan 0.000 0.603 215 C N 2.995 122.459 119.300 0.273 0.000 2.662 215 C HA 0.210 4.678 4.460 0.014 0.000 0.420 215 C C 1.519 176.745 174.990 0.394 0.000 1.314 215 C CA -0.406 58.805 59.018 0.321 0.000 1.963 215 C CB -0.899 27.122 27.740 0.469 0.000 2.686 215 C HN 0.554 nan 8.230 nan 0.000 0.609 216 L N 4.995 126.380 121.223 0.270 0.000 2.611 216 L HA 0.084 4.432 4.340 0.014 0.000 0.229 216 L C 1.545 178.541 176.870 0.211 0.000 1.137 216 L CA 0.149 55.090 54.840 0.169 0.000 0.901 216 L CB -0.852 41.237 42.059 0.051 0.000 1.098 216 L HN 0.896 nan 8.230 nan 0.000 0.456 217 Y N 1.445 121.869 120.300 0.207 0.000 2.151 217 Y HA -0.325 4.235 4.550 0.016 0.000 0.284 217 Y C 2.641 178.494 175.900 -0.079 0.000 1.166 217 Y CA 1.638 59.792 58.100 0.090 0.000 1.163 217 Y CB 0.102 38.690 38.460 0.213 0.000 0.974 217 Y HN 0.037 nan 8.280 nan 0.000 0.511 218 R N 0.069 120.553 120.500 -0.027 0.000 2.189 218 R HA -0.011 4.337 4.340 0.014 0.000 0.223 218 R C 1.551 177.787 176.300 -0.106 0.000 1.092 218 R CA 0.994 57.001 56.100 -0.155 0.000 0.989 218 R CB -0.280 29.900 30.300 -0.200 0.000 0.876 218 R HN 0.414 nan 8.270 nan 0.000 0.457 219 L N -1.440 119.737 121.223 -0.078 0.000 2.611 219 L HA 0.285 4.634 4.340 0.014 0.000 0.229 219 L C 0.806 177.710 176.870 0.056 0.000 1.137 219 L CA 0.413 55.221 54.840 -0.053 0.000 0.901 219 L CB 0.529 42.451 42.059 -0.228 0.000 1.098 219 L HN 0.436 nan 8.230 nan 0.000 0.456 220 G N -0.912 107.855 108.800 -0.055 0.000 2.159 220 G HA2 -0.246 3.723 3.960 0.014 0.000 0.170 220 G HA3 -0.246 3.723 3.960 0.014 0.000 0.170 220 G C 0.217 175.058 174.900 -0.097 0.000 1.007 220 G CA -0.214 44.839 45.100 -0.078 0.000 0.672 220 G HN 0.252 nan 8.290 nan 0.000 0.507 221 C N 1.706 120.958 119.300 -0.080 0.000 2.634 221 C HA 0.524 4.993 4.460 0.014 0.000 0.418 221 C C 1.502 176.462 174.990 -0.049 0.000 1.373 221 C CA 0.157 59.167 59.018 -0.014 0.000 1.756 221 C CB 0.151 27.937 27.740 0.076 0.000 2.589 221 C HN 0.338 nan 8.230 nan 0.000 0.602 222 K N 4.311 124.703 120.400 -0.013 0.000 2.410 222 K HA 0.151 4.479 4.320 0.014 0.000 0.200 222 K C 1.830 178.423 176.600 -0.012 0.000 1.023 222 K CA 0.649 56.924 56.287 -0.019 0.000 1.149 222 K CB -0.419 32.092 32.500 0.017 0.000 0.859 222 K HN 0.997 nan 8.250 nan 0.000 0.514 223 G N 2.861 111.674 108.800 0.021 0.000 2.505 223 G HA2 -0.227 3.741 3.960 0.014 0.000 0.220 223 G HA3 -0.227 3.741 3.960 0.014 0.000 0.220 223 G C -1.043 173.823 174.900 -0.057 0.000 1.145 223 G CA 0.547 45.676 45.100 0.049 0.000 0.761 223 G HN 0.281 nan 8.290 nan 0.000 0.571 224 P HA -0.049 nan 4.420 nan 0.000 0.219 224 P C 1.728 178.960 177.300 -0.113 0.000 1.146 224 P CA 2.005 64.898 63.100 -0.345 0.000 0.808 224 P CB -0.107 31.342 31.700 -0.417 0.000 0.779 225 T N -7.082 107.444 114.554 -0.047 0.000 3.129 225 T HA 0.197 4.555 4.350 0.014 0.000 0.267 225 T C 0.343 175.096 174.700 0.089 0.000 1.018 225 T CA -0.196 61.934 62.100 0.049 0.000 0.903 225 T CB -0.586 68.315 68.868 0.055 0.000 1.067 225 T HN -0.153 nan 8.240 nan 0.000 0.549 226 T N 2.225 116.770 114.554 -0.014 0.000 2.779 226 T HA 0.509 4.868 4.350 0.014 0.000 0.280 226 T C -1.436 173.240 174.700 -0.040 0.000 0.987 226 T CA -0.415 61.712 62.100 0.046 0.000 0.966 226 T CB 0.740 69.619 68.868 0.018 0.000 0.933 226 T HN 0.251 nan 8.240 nan 0.000 0.442 227 Y N 3.389 123.752 120.300 0.104 0.000 2.331 227 Y HA 0.618 5.175 4.550 0.011 0.000 0.338 227 Y C 0.718 176.754 175.900 0.228 0.000 0.976 227 Y CA -0.474 57.719 58.100 0.155 0.000 1.137 227 Y CB 1.073 39.644 38.460 0.186 0.000 1.172 227 Y HN 0.551 nan 8.280 nan 0.000 0.478 228 N N 0.671 119.467 118.700 0.160 0.000 3.355 228 N HA 0.377 5.126 4.740 0.014 0.000 0.238 228 N C -1.041 174.385 175.510 -0.140 0.000 1.466 228 N CA -0.151 52.897 53.050 -0.004 0.000 0.882 228 N CB 1.258 39.793 38.487 0.080 0.000 1.406 228 N HN 0.474 nan 8.380 nan 0.000 0.500 229 A N 0.266 122.938 122.820 -0.247 0.000 2.460 229 A HA 0.247 4.575 4.320 0.014 0.000 0.258 229 A C 1.477 178.902 177.584 -0.265 0.000 1.300 229 A CA -0.076 51.828 52.037 -0.221 0.000 0.913 229 A CB -0.950 17.944 19.000 -0.177 0.000 1.031 229 A HN 0.670 nan 8.150 nan 0.000 0.512 230 C N -0.941 118.222 119.300 -0.229 0.000 2.429 230 C HA -0.030 4.438 4.460 0.014 0.000 0.277 230 C C 3.047 177.529 174.990 -0.846 0.000 1.262 230 C CA 1.103 59.991 59.018 -0.216 0.000 1.733 230 C CB -1.208 26.655 27.740 0.205 0.000 2.010 230 C HN 0.749 nan 8.230 nan 0.000 0.483 231 A N 0.806 122.955 122.820 -1.119 0.000 2.066 231 A HA -0.062 4.266 4.320 0.014 0.000 0.218 231 A C 2.144 179.324 177.584 -0.672 0.000 1.157 231 A CA 2.241 53.417 52.037 -1.435 0.000 0.670 231 A CB -0.564 17.949 19.000 -0.812 0.000 0.804 231 A HN 0.722 nan 8.150 nan 0.000 0.453 232 T N -4.442 109.859 114.554 -0.421 0.000 3.114 232 T HA 0.146 4.505 4.350 0.014 0.000 0.240 232 T C 1.941 176.534 174.700 -0.178 0.000 0.983 232 T CA 0.753 62.717 62.100 -0.227 0.000 1.151 232 T CB -0.392 68.387 68.868 -0.147 0.000 0.974 232 T HN 0.183 nan 8.240 nan 0.000 0.442 233 M N 0.873 120.366 119.600 -0.177 0.000 2.200 233 M HA 0.162 4.650 4.480 0.014 0.000 0.265 233 M C -0.107 176.112 176.300 -0.135 0.000 1.066 233 M CA 1.290 56.508 55.300 -0.136 0.000 1.127 233 M CB -0.362 32.146 32.600 -0.154 0.000 1.379 233 M HN 0.257 nan 8.290 nan 0.000 0.420 234 K N -1.255 119.041 120.400 -0.172 0.000 0.937 234 K HA -0.245 4.083 4.320 0.014 0.000 0.807 234 K C -1.315 175.286 176.600 0.002 0.000 2.012 234 K CA 1.170 57.459 56.287 0.004 0.000 1.378 234 K CB -1.097 31.461 32.500 0.097 0.000 2.580 234 K HN 0.404 nan 8.250 nan 0.000 0.292 235 W N 0.578 121.906 121.300 0.048 0.000 2.627 235 W HA 0.366 5.032 4.660 0.010 0.000 0.339 235 W C -0.041 176.491 176.519 0.021 0.000 1.058 235 W CA 0.456 57.823 57.345 0.036 0.000 1.223 235 W CB 1.059 30.562 29.460 0.072 0.000 1.389 235 W HN 0.733 nan 8.180 nan 0.000 0.541 236 N N 2.976 121.815 118.700 0.232 0.000 2.681 236 N HA -0.240 4.508 4.740 0.014 0.000 0.259 236 N C -0.657 174.890 175.510 0.063 0.000 1.066 236 N CA 1.056 54.200 53.050 0.157 0.000 0.717 236 N CB -0.987 37.620 38.487 0.200 0.000 0.885 236 N HN 0.552 nan 8.380 nan 0.000 0.547 237 D N -0.727 119.680 120.400 0.012 0.000 2.746 237 D HA -0.152 4.496 4.640 0.014 0.000 0.236 237 D C 0.984 177.274 176.300 -0.018 0.000 1.129 237 D CA 2.636 56.615 54.000 -0.034 0.000 0.691 237 D CB -1.344 39.376 40.800 -0.134 0.000 1.077 237 D HN 1.184 nan 8.370 nan 0.000 0.432 238 G N -1.589 107.218 108.800 0.013 0.000 2.147 238 G HA2 -0.355 3.614 3.960 0.014 0.000 0.244 238 G HA3 -0.355 3.614 3.960 0.014 0.000 0.244 238 G C 1.122 176.058 174.900 0.060 0.000 1.005 238 G CA 0.978 46.093 45.100 0.025 0.000 0.713 238 G HN 0.525 nan 8.290 nan 0.000 0.515 239 T N -0.987 113.622 114.554 0.092 0.000 2.894 239 T HA 0.420 4.778 4.350 0.014 0.000 0.258 239 T C 1.189 175.958 174.700 0.115 0.000 1.043 239 T CA 1.763 63.912 62.100 0.082 0.000 1.141 239 T CB 0.137 69.052 68.868 0.077 0.000 0.873 239 T HN 0.878 nan 8.240 nan 0.000 0.449 240 S N -0.923 114.894 115.700 0.195 0.000 2.694 240 S HA 0.582 5.060 4.470 0.014 0.000 0.273 240 S C -2.209 172.652 174.600 0.435 0.000 1.180 240 S CA -0.989 57.351 58.200 0.232 0.000 0.864 240 S CB 0.883 64.143 63.200 0.100 0.000 1.198 240 S HN 0.514 nan 8.310 nan 0.000 0.499 241 W N -0.474 120.881 121.300 0.092 0.000 3.005 241 W HA 0.446 5.113 4.660 0.011 0.000 0.343 241 W C -3.138 173.400 176.519 0.033 0.000 1.243 241 W CA -1.306 56.109 57.345 0.117 0.000 1.186 241 W CB -0.138 29.472 29.460 0.249 0.000 1.453 241 W HN 0.450 nan 8.180 nan 0.000 0.575 242 P HA -0.187 nan 4.420 nan 0.000 0.216 242 P C 1.860 178.953 177.300 -0.345 0.000 1.153 242 P CA 2.301 65.311 63.100 -0.150 0.000 0.858 242 P CB 0.300 31.966 31.700 -0.057 0.000 0.789 243 V N -0.075 119.336 119.914 -0.840 0.000 2.343 243 V HA -0.238 3.890 4.120 0.014 0.000 0.247 243 V C 2.440 178.166 176.094 -0.613 0.000 1.051 243 V CA 1.885 63.675 62.300 -0.849 0.000 1.036 243 V CB -1.083 30.074 31.823 -1.111 0.000 0.654 243 V HN 0.221 nan 8.190 nan 0.000 0.451 244 E N 0.399 120.041 120.200 -0.931 0.000 2.110 244 E HA -0.180 4.179 4.350 0.014 0.000 0.193 244 E C 1.935 178.434 176.600 -0.168 0.000 0.988 244 E CA 1.215 57.410 56.400 -0.341 0.000 0.804 244 E CB -0.162 29.314 29.700 -0.372 0.000 0.745 244 E HN 0.582 nan 8.360 nan 0.000 0.458 245 A N -0.244 122.462 122.820 -0.190 0.000 2.259 245 A HA 0.281 4.609 4.320 0.014 0.000 0.208 245 A C 1.436 179.002 177.584 -0.030 0.000 1.201 245 A CA 0.801 52.788 52.037 -0.084 0.000 0.824 245 A CB -0.249 18.704 19.000 -0.079 0.000 0.838 245 A HN 0.441 nan 8.150 nan 0.000 0.485 246 G N -1.512 107.270 108.800 -0.029 0.000 2.144 246 G HA2 -0.202 3.766 3.960 0.014 0.000 0.218 246 G HA3 -0.202 3.766 3.960 0.014 0.000 0.218 246 G C -0.052 174.939 174.900 0.152 0.000 0.988 246 G CA 0.213 45.345 45.100 0.054 0.000 0.659 246 G HN 0.774 nan 8.290 nan 0.000 0.522 247 H N 1.133 120.214 119.070 0.018 0.000 2.495 247 H HA 0.488 5.052 4.556 0.012 0.000 0.348 247 H C -2.416 172.934 175.328 0.036 0.000 1.113 247 H CA -1.503 54.601 56.048 0.094 0.000 1.195 247 H CB 2.675 32.434 29.762 -0.005 0.000 1.521 247 H HN 0.085 nan 8.280 nan 0.000 0.509 248 P HA -0.075 nan 4.420 nan 0.000 0.267 248 P C 0.185 177.544 177.300 0.098 0.000 1.200 248 P CA -0.110 62.982 63.100 -0.014 0.000 0.772 248 P CB 0.573 32.236 31.700 -0.060 0.000 0.855 249 C N 3.989 123.325 119.300 0.059 0.000 2.642 249 C HA 0.067 4.535 4.460 0.014 0.000 0.420 249 C C 2.068 177.041 174.990 -0.029 0.000 1.349 249 C CA -0.051 58.996 59.018 0.047 0.000 1.821 249 C CB -1.724 26.079 27.740 0.105 0.000 2.637 249 C HN 0.495 nan 8.230 nan 0.000 0.605 250 L N 4.974 126.103 121.223 -0.157 0.000 2.529 250 L HA 0.250 4.598 4.340 0.014 0.000 0.223 250 L C 1.992 178.772 176.870 -0.149 0.000 1.113 250 L CA 0.857 55.525 54.840 -0.287 0.000 0.861 250 L CB -0.687 40.951 42.059 -0.701 0.000 1.012 250 L HN 1.103 nan 8.230 nan 0.000 0.461 251 G N 0.250 108.927 108.800 -0.205 0.000 2.142 251 G HA2 -0.297 3.671 3.960 0.014 0.000 0.225 251 G HA3 -0.297 3.671 3.960 0.014 0.000 0.225 251 G C 0.844 175.377 174.900 -0.613 0.000 1.015 251 G CA 0.228 45.207 45.100 -0.202 0.000 0.716 251 G HN 0.517 nan 8.290 nan 0.000 0.508 252 C N -0.049 118.712 119.300 -0.899 0.000 2.472 252 C HA 0.413 4.881 4.460 0.014 0.000 0.278 252 C C 2.760 177.272 174.990 -0.795 0.000 1.447 252 C CA 1.281 59.270 59.018 -1.715 0.000 1.773 252 C CB -1.001 26.108 27.740 -1.053 0.000 1.793 252 C HN 1.249 nan 8.230 nan 0.000 0.544 253 S N -0.505 115.029 115.700 -0.277 0.000 2.593 253 S HA 0.183 4.661 4.470 0.014 0.000 0.217 253 S C 0.127 174.815 174.600 0.147 0.000 0.966 253 S CA 0.101 58.333 58.200 0.054 0.000 0.914 253 S CB -0.348 63.000 63.200 0.247 0.000 0.776 253 S HN 0.707 nan 8.310 nan 0.000 0.523 254 E N 2.292 122.518 120.200 0.043 0.000 2.202 254 E HA 0.440 4.799 4.350 0.014 0.000 0.272 254 E C -2.996 173.623 176.600 0.031 0.000 0.951 254 E CA -2.929 53.457 56.400 -0.023 0.000 0.813 254 E CB 0.929 30.608 29.700 -0.034 0.000 1.151 254 E HN 0.067 nan 8.360 nan 0.000 0.398 255 P HA -0.043 nan 4.420 nan 0.000 0.260 255 P C -0.566 176.706 177.300 -0.045 0.000 1.172 255 P CA 0.644 63.507 63.100 -0.395 0.000 0.760 255 P CB 0.259 31.487 31.700 -0.787 0.000 0.773 256 Q N 1.135 120.992 119.800 0.095 0.000 2.494 256 Q HA -0.227 4.122 4.340 0.014 0.000 0.272 256 Q C 0.566 176.575 176.000 0.016 0.000 1.145 256 Q CA 0.899 56.738 55.803 0.060 0.000 0.943 256 Q CB -2.750 26.001 28.738 0.022 0.000 1.338 256 Q HN 0.669 nan 8.270 nan 0.000 0.492 257 F N -3.447 116.478 119.950 -0.041 0.000 2.293 257 F HA -0.019 4.527 4.527 0.032 0.000 0.300 257 F C 1.473 177.234 175.800 -0.065 0.000 1.086 257 F CA 0.614 58.556 58.000 -0.097 0.000 1.375 257 F CB -0.599 38.299 39.000 -0.170 0.000 1.045 257 F HN 0.148 nan 8.300 nan 0.000 0.516 258 W N 1.370 122.243 121.300 -0.711 0.000 2.364 258 W HA -0.127 4.520 4.660 -0.021 0.000 0.281 258 W C 1.077 177.414 176.519 -0.303 0.000 1.219 258 W CA 1.059 58.105 57.345 -0.497 0.000 1.220 258 W CB -0.236 28.943 29.460 -0.468 0.000 1.127 258 W HN -0.002 nan 8.180 nan 0.000 0.556 259 D N -0.747 119.649 120.400 -0.007 0.000 2.463 259 D HA 0.171 4.819 4.640 0.014 0.000 0.224 259 D C 1.212 177.484 176.300 -0.046 0.000 1.174 259 D CA 0.139 54.121 54.000 -0.030 0.000 0.829 259 D CB 0.157 40.954 40.800 -0.005 0.000 0.993 259 D HN 0.037 nan 8.370 nan 0.000 0.497 260 A N 0.431 123.219 122.820 -0.053 0.000 2.291 260 A HA 0.521 4.850 4.320 0.014 0.000 0.220 260 A C 1.190 178.734 177.584 -0.067 0.000 1.262 260 A CA 0.565 52.581 52.037 -0.034 0.000 0.867 260 A CB -0.290 18.722 19.000 0.020 0.000 0.888 260 A HN 0.268 nan 8.150 nan 0.000 0.487 261 G N -1.974 106.760 108.800 -0.109 0.000 2.661 261 G HA2 0.352 4.320 3.960 0.014 0.000 0.685 261 G HA3 0.352 4.320 3.960 0.014 0.000 0.685 261 G C 0.271 175.061 174.900 -0.184 0.000 1.298 261 G CA -0.433 44.602 45.100 -0.108 0.000 0.855 261 G HN 1.351 nan 8.290 nan 0.000 0.560 262 G N -1.091 107.624 108.800 -0.142 0.000 2.554 262 G HA2 0.485 4.453 3.960 0.014 0.000 0.238 262 G HA3 0.485 4.453 3.960 0.014 0.000 0.238 262 G C 1.072 175.865 174.900 -0.177 0.000 1.259 262 G CA 0.356 45.344 45.100 -0.187 0.000 0.843 262 G HN 0.756 nan 8.290 nan 0.000 0.582 263 F N -0.148 119.751 119.950 -0.086 0.000 2.202 263 F HA -0.093 4.444 4.527 0.016 0.000 0.301 263 F C 1.482 177.051 175.800 -0.385 0.000 1.082 263 F CA 0.881 58.712 58.000 -0.283 0.000 1.313 263 F CB -0.006 38.723 39.000 -0.451 0.000 1.024 263 F HN 0.420 nan 8.300 nan 0.000 0.495 264 Y N -0.642 119.780 120.300 0.203 0.000 2.555 264 Y HA 0.186 4.747 4.550 0.018 0.000 0.259 264 Y C 0.246 176.161 175.900 0.026 0.000 1.179 264 Y CA -0.604 57.570 58.100 0.122 0.000 1.230 264 Y CB -0.316 38.238 38.460 0.157 0.000 1.146 264 Y HN -0.186 nan 8.280 nan 0.000 0.526 265 E N 1.614 121.859 120.200 0.074 0.000 2.200 265 E HA 0.275 4.634 4.350 0.014 0.000 0.283 265 E C -2.536 174.008 176.600 -0.093 0.000 1.015 265 E CA -2.527 53.871 56.400 -0.004 0.000 0.819 265 E CB 0.814 30.502 29.700 -0.021 0.000 1.081 265 E HN 0.045 nan 8.360 nan 0.000 0.397 266 P HA -0.033 nan 4.420 nan 0.000 0.267 266 P C 1.127 178.245 177.300 -0.304 0.000 1.200 266 P CA -0.074 62.825 63.100 -0.334 0.000 0.772 266 P CB 0.699 32.238 31.700 -0.268 0.000 0.855 267 V N 0.986 120.612 119.914 -0.479 0.000 2.453 267 V HA -0.190 3.939 4.120 0.014 0.000 0.252 267 V C 1.220 177.283 176.094 -0.053 0.000 1.068 267 V CA 2.545 64.708 62.300 -0.228 0.000 1.070 267 V CB -0.788 30.915 31.823 -0.201 0.000 0.664 267 V HN 0.855 nan 8.190 nan 0.000 0.461 268 S N -2.540 113.166 115.700 0.011 0.000 2.656 268 S HA 0.678 5.157 4.470 0.014 0.000 0.273 268 S C -1.286 173.370 174.600 0.093 0.000 1.168 268 S CA -0.711 57.545 58.200 0.093 0.000 0.817 268 S CB 2.384 65.689 63.200 0.175 0.000 1.146 268 S HN -0.125 nan 8.310 nan 0.000 0.475 269 V N 2.565 122.518 119.914 0.065 0.000 2.483 269 V HA 0.590 4.719 4.120 0.014 0.000 0.297 269 V C -2.267 173.852 176.094 0.042 0.000 1.027 269 V CA -1.263 61.063 62.300 0.043 0.000 0.855 269 V CB 1.209 33.043 31.823 0.018 0.000 0.995 269 V HN 0.982 nan 8.190 nan 0.000 0.424 270 P HA 0.388 nan 4.420 nan 0.000 0.274 270 P C -0.241 177.070 177.300 0.018 0.000 1.237 270 P CA -0.595 62.520 63.100 0.025 0.000 0.793 270 P CB 0.625 32.333 31.700 0.014 0.000 0.977 271 L N 0.000 121.232 121.223 0.015 0.000 2.949 271 L HA 0.000 4.348 4.340 0.014 0.000 0.249 271 L CA 0.000 54.847 54.840 0.012 0.000 0.813 271 L CB 0.000 42.065 42.059 0.010 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502