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 1ylt_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCSTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTVGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.022 176.000 0.036 0.000 1.003 25 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 25 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 26 T N 1.176 115.754 114.554 0.040 0.000 2.861 26 T HA 0.575 4.924 4.350 -0.001 0.000 0.287 26 T C -0.293 174.435 174.700 0.045 0.000 1.003 26 T CA -0.438 61.694 62.100 0.055 0.000 0.977 26 T CB 1.355 70.261 68.868 0.063 0.000 0.996 26 T HN 0.578 nan 8.240 nan 0.000 0.448 27 S N 1.360 117.089 115.700 0.049 0.000 2.718 27 S HA 0.724 5.193 4.470 -0.001 0.000 0.300 27 S C 1.679 176.296 174.600 0.029 0.000 1.117 27 S CA -0.329 57.892 58.200 0.035 0.000 1.002 27 S CB 1.244 64.464 63.200 0.034 0.000 1.092 27 S HN 0.774 nan 8.310 nan 0.000 0.542 28 A N 0.873 123.704 122.820 0.018 0.000 1.978 28 A HA 0.011 4.330 4.320 -0.001 0.000 0.220 28 A C 2.029 179.613 177.584 -0.000 0.000 1.170 28 A CA 1.768 53.810 52.037 0.008 0.000 0.636 28 A CB -1.379 17.624 19.000 0.005 0.000 0.810 28 A HN 0.837 nan 8.150 nan 0.000 0.448 29 V N -0.213 119.705 119.914 0.006 0.000 2.261 29 V HA -0.345 3.775 4.120 -0.001 0.000 0.246 29 V C 2.587 178.670 176.094 -0.017 0.000 1.047 29 V CA 2.294 64.592 62.300 -0.004 0.000 1.015 29 V CB -1.111 30.720 31.823 0.013 0.000 0.642 29 V HN 0.653 nan 8.190 nan 0.000 0.446 30 Q N -0.362 119.451 119.800 0.022 0.000 2.124 30 Q HA -0.268 4.072 4.340 -0.001 0.000 0.202 30 Q C 2.376 178.363 176.000 -0.023 0.000 0.977 30 Q CA 1.748 57.581 55.803 0.049 0.000 0.850 30 Q CB -0.233 28.605 28.738 0.167 0.000 0.901 30 Q HN 0.699 nan 8.270 nan 0.000 0.429 31 Q N 0.605 120.404 119.800 -0.002 0.000 2.084 31 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 31 Q C 1.886 177.847 176.000 -0.064 0.000 0.978 31 Q CA 1.183 56.978 55.803 -0.013 0.000 0.844 31 Q CB 0.032 28.773 28.738 0.005 0.000 0.898 31 Q HN 0.243 nan 8.270 nan 0.000 0.426 32 K N 0.440 120.796 120.400 -0.072 0.000 2.057 32 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 32 K C 2.016 178.523 176.600 -0.154 0.000 1.049 32 K CA 1.023 57.256 56.287 -0.089 0.000 0.931 32 K CB -0.091 32.368 32.500 -0.068 0.000 0.714 32 K HN 0.154 nan 8.250 nan 0.000 0.440 33 L N 0.358 121.436 121.223 -0.241 0.000 2.093 33 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 33 L C 2.559 179.098 176.870 -0.552 0.000 1.085 33 L CA 1.021 55.609 54.840 -0.419 0.000 0.755 33 L CB -0.545 41.184 42.059 -0.550 0.000 0.904 33 L HN 0.212 nan 8.230 nan 0.000 0.435 34 A N 0.030 122.543 122.820 -0.512 0.000 1.930 34 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 34 A C 2.520 180.059 177.584 -0.075 0.000 1.175 34 A CA 1.620 53.521 52.037 -0.226 0.000 0.627 34 A CB -0.587 18.428 19.000 0.026 0.000 0.815 34 A HN 0.390 nan 8.150 nan 0.000 0.443 35 A N -0.479 122.293 122.820 -0.080 0.000 1.930 35 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 35 A C 2.102 179.661 177.584 -0.042 0.000 1.175 35 A CA 1.594 53.608 52.037 -0.039 0.000 0.627 35 A CB -0.569 18.410 19.000 -0.036 0.000 0.815 35 A HN 0.705 nan 8.150 nan 0.000 0.443 36 L N 0.298 121.472 121.223 -0.082 0.000 2.046 36 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 36 L C 2.242 179.088 176.870 -0.040 0.000 1.077 36 L CA 2.755 57.546 54.840 -0.081 0.000 0.747 36 L CB -0.680 41.305 42.059 -0.124 0.000 0.896 36 L HN 0.608 nan 8.230 nan 0.000 0.432 37 E N -0.358 119.835 120.200 -0.012 0.000 2.058 37 E HA -0.324 4.026 4.350 -0.001 0.000 0.194 37 E C 2.290 178.975 176.600 0.142 0.000 0.997 37 E CA 1.661 58.140 56.400 0.131 0.000 0.801 37 E CB -0.182 29.636 29.700 0.196 0.000 0.746 37 E HN 0.553 nan 8.360 nan 0.000 0.450 38 K N 0.216 120.669 120.400 0.089 0.000 2.032 38 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 38 K C 2.361 179.003 176.600 0.069 0.000 1.048 38 K CA 1.553 57.888 56.287 0.081 0.000 0.927 38 K CB -0.303 32.230 32.500 0.056 0.000 0.712 38 K HN 0.028 nan 8.250 nan 0.000 0.441 39 S N 0.236 115.962 115.700 0.043 0.000 2.383 39 S HA -0.147 4.322 4.470 -0.001 0.000 0.229 39 S C 1.907 176.538 174.600 0.051 0.000 1.030 39 S CA 2.034 60.252 58.200 0.030 0.000 1.002 39 S CB -0.371 62.829 63.200 -0.000 0.000 0.829 39 S HN 0.567 nan 8.310 nan 0.000 0.467 40 S N -0.441 115.306 115.700 0.078 0.000 2.489 40 S HA 0.286 4.756 4.470 -0.001 0.000 0.228 40 S C 1.706 176.444 174.600 0.230 0.000 0.995 40 S CA 1.117 59.397 58.200 0.134 0.000 0.934 40 S CB -0.564 62.724 63.200 0.146 0.000 0.771 40 S HN 1.375 nan 8.310 nan 0.000 0.522 41 G N 0.114 109.027 108.800 0.189 0.000 2.179 41 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.260 41 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.260 41 G C 0.446 175.439 174.900 0.154 0.000 0.977 41 G CA 0.197 45.389 45.100 0.153 0.000 0.641 41 G HN 1.139 nan 8.290 nan 0.000 0.533 42 G N -1.088 107.857 108.800 0.242 0.000 3.119 42 G HA2 0.708 4.667 3.960 -0.001 0.000 0.206 42 G HA3 0.708 4.667 3.960 -0.001 0.000 0.206 42 G C -0.392 174.570 174.900 0.104 0.000 1.313 42 G CA -0.275 44.834 45.100 0.016 0.000 1.010 42 G HN 0.598 nan 8.290 nan 0.000 0.578 43 R N -0.550 119.936 120.500 -0.023 0.000 2.451 43 R HA 0.542 4.881 4.340 -0.001 0.000 0.307 43 R C -1.778 174.798 176.300 0.460 0.000 0.965 43 R CA -0.607 55.608 56.100 0.190 0.000 0.865 43 R CB 1.318 31.648 30.300 0.051 0.000 1.174 43 R HN 0.351 nan 8.270 nan 0.000 0.455 44 L N 3.327 124.915 121.223 0.609 0.000 2.329 44 L HA 0.754 5.093 4.340 -0.001 0.000 0.279 44 L C -0.678 176.494 176.870 0.503 0.000 1.014 44 L CA -0.083 55.111 54.840 0.590 0.000 0.814 44 L CB 2.063 44.404 42.059 0.470 0.000 1.257 44 L HN 0.723 nan 8.230 nan 0.000 0.424 45 G N 4.271 113.091 108.800 0.034 0.000 2.609 45 G HA2 0.637 4.597 3.960 -0.001 0.000 0.308 45 G HA3 0.637 4.597 3.960 -0.001 0.000 0.308 45 G C -1.872 173.008 174.900 -0.033 0.000 1.369 45 G CA -0.412 44.597 45.100 -0.152 0.000 0.958 45 G HN 0.529 nan 8.290 nan 0.000 0.499 46 V N 0.695 120.677 119.914 0.114 0.000 2.709 46 V HA 0.875 4.994 4.120 -0.001 0.000 0.308 46 V C -0.075 176.076 176.094 0.095 0.000 1.062 46 V CA -0.773 61.584 62.300 0.095 0.000 0.901 46 V CB 1.776 33.668 31.823 0.115 0.000 1.003 46 V HN 1.257 nan 8.190 nan 0.000 0.425 47 A N 4.209 127.070 122.820 0.068 0.000 2.408 47 A HA 0.865 5.185 4.320 -0.001 0.000 0.295 47 A C -1.558 176.046 177.584 0.033 0.000 1.040 47 A CA -0.443 51.629 52.037 0.058 0.000 0.707 47 A CB 1.521 20.559 19.000 0.063 0.000 1.235 47 A HN 0.959 nan 8.150 nan 0.000 0.418 48 L N 3.344 124.584 121.223 0.028 0.000 2.341 48 L HA 0.793 5.133 4.340 -0.001 0.000 0.278 48 L C -1.200 175.669 176.870 -0.002 0.000 1.005 48 L CA -0.315 54.530 54.840 0.008 0.000 0.818 48 L CB 1.104 43.172 42.059 0.015 0.000 1.259 48 L HN 0.581 nan 8.230 nan 0.000 0.418 49 I N 4.362 124.918 120.570 -0.023 0.000 2.362 49 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 49 I C -0.836 175.246 176.117 -0.057 0.000 0.994 49 I CA -0.543 60.737 61.300 -0.034 0.000 1.158 49 I CB 1.600 39.576 38.000 -0.041 0.000 1.315 49 I HN 0.545 nan 8.210 nan 0.000 0.451 50 D N 4.711 125.082 120.400 -0.048 0.000 2.396 50 D HA 0.095 4.734 4.640 -0.001 0.000 0.225 50 D C 1.214 177.475 176.300 -0.065 0.000 1.121 50 D CA -0.281 53.682 54.000 -0.063 0.000 0.853 50 D CB 1.379 42.153 40.800 -0.043 0.000 1.043 50 D HN 0.664 nan 8.370 nan 0.000 0.500 51 T N 0.868 115.368 114.554 -0.090 0.000 3.118 51 T HA 0.071 4.421 4.350 -0.001 0.000 0.260 51 T C 1.748 176.413 174.700 -0.058 0.000 1.139 51 T CA 0.587 62.642 62.100 -0.075 0.000 1.085 51 T CB 0.089 68.900 68.868 -0.095 0.000 0.934 51 T HN 0.262 nan 8.240 nan 0.000 0.518 52 A N 2.907 125.691 122.820 -0.060 0.000 1.902 52 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 52 A C 1.993 179.560 177.584 -0.028 0.000 1.181 52 A CA 1.760 53.771 52.037 -0.042 0.000 0.623 52 A CB -0.420 18.554 19.000 -0.044 0.000 0.818 52 A HN 0.755 nan 8.150 nan 0.000 0.443 53 D N -4.403 115.981 120.400 -0.027 0.000 2.539 53 D HA 0.062 4.702 4.640 -0.001 0.000 0.232 53 D C 0.026 176.317 176.300 -0.016 0.000 1.256 53 D CA 0.049 54.039 54.000 -0.017 0.000 0.810 53 D CB -0.703 40.089 40.800 -0.013 0.000 1.090 53 D HN 0.130 nan 8.370 nan 0.000 0.519 54 N N 0.739 119.427 118.700 -0.021 0.000 2.725 54 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 54 N C -0.575 174.927 175.510 -0.013 0.000 1.103 54 N CA 1.409 54.447 53.050 -0.020 0.000 0.707 54 N CB -2.017 36.461 38.487 -0.015 0.000 1.043 54 N HN 0.673 nan 8.380 nan 0.000 0.553 55 T N -2.097 112.450 114.554 -0.013 0.000 2.904 55 T HA 0.495 4.845 4.350 -0.001 0.000 0.290 55 T C 0.359 175.056 174.700 -0.004 0.000 1.018 55 T CA -0.515 61.582 62.100 -0.005 0.000 1.075 55 T CB 2.123 70.989 68.868 -0.002 0.000 0.986 55 T HN 0.106 nan 8.240 nan 0.000 0.523 56 Q N 0.785 120.587 119.800 0.004 0.000 2.345 56 Q HA 0.715 5.055 4.340 -0.001 0.000 0.268 56 Q C -0.902 175.111 176.000 0.021 0.000 1.054 56 Q CA -1.067 54.742 55.803 0.010 0.000 0.835 56 Q CB 2.548 31.294 28.738 0.014 0.000 1.339 56 Q HN 0.537 nan 8.270 nan 0.000 0.447 60 Y N 2.281 122.613 120.300 0.052 0.000 2.331 60 Y HA 0.476 5.026 4.550 -0.000 0.000 0.326 60 Y C 0.308 176.272 175.900 0.106 0.000 1.020 60 Y CA -0.667 57.474 58.100 0.068 0.000 1.136 60 Y CB 1.314 39.810 38.460 0.061 0.000 1.157 60 Y HN 0.588 nan 8.280 nan 0.000 0.444 61 R N 2.998 123.235 120.500 -0.438 0.000 3.405 61 R HA -0.222 4.117 4.340 -0.001 0.000 0.258 61 R C 1.060 177.396 176.300 0.059 0.000 1.030 61 R CA 0.791 56.796 56.100 -0.158 0.000 0.691 61 R CB -1.575 28.702 30.300 -0.038 0.000 1.093 61 R HN 0.988 nan 8.270 nan 0.000 0.448 62 G N -0.042 108.775 108.800 0.029 0.000 2.534 62 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 62 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 62 G C 0.735 175.675 174.900 0.067 0.000 1.128 62 G CA 0.570 45.710 45.100 0.067 0.000 0.784 62 G HN 0.338 nan 8.290 nan 0.000 0.542 63 D N 0.260 120.684 120.400 0.041 0.000 2.440 63 D HA 0.113 4.753 4.640 -0.001 0.000 0.216 63 D C 0.308 176.616 176.300 0.014 0.000 1.150 63 D CA 0.001 54.016 54.000 0.025 0.000 0.832 63 D CB 0.654 41.456 40.800 0.002 0.000 0.992 63 D HN 0.404 nan 8.370 nan 0.000 0.502 64 E N 1.038 121.264 120.200 0.044 0.000 2.301 64 E HA 0.309 4.659 4.350 -0.001 0.000 0.275 64 E C 0.220 176.803 176.600 -0.028 0.000 1.030 64 E CA -0.465 55.911 56.400 -0.040 0.000 0.852 64 E CB 1.849 31.477 29.700 -0.120 0.000 1.060 64 E HN -0.126 nan 8.360 nan 0.000 0.401 65 R N 1.793 122.189 120.500 -0.173 0.000 2.490 65 R HA 0.343 4.683 4.340 -0.001 0.000 0.280 65 R C -0.764 175.314 176.300 -0.369 0.000 1.077 65 R CA 0.092 56.095 56.100 -0.162 0.000 1.065 65 R CB 0.458 30.663 30.300 -0.159 0.000 1.003 65 R HN 0.328 nan 8.270 nan 0.000 0.470 66 F N 2.300 122.100 119.950 -0.250 0.000 2.576 66 F HA 0.364 4.891 4.527 -0.001 0.000 0.313 66 F C -2.022 173.634 175.800 -0.240 0.000 1.078 66 F CA -2.986 54.866 58.000 -0.246 0.000 0.921 66 F CB 1.763 40.575 39.000 -0.314 0.000 1.232 66 F HN 0.337 nan 8.300 nan 0.000 0.459 67 P HA 0.206 nan 4.420 nan 0.000 0.271 67 P C 0.340 177.716 177.300 0.126 0.000 1.226 67 P CA 0.026 63.148 63.100 0.035 0.000 0.765 67 P CB 0.625 32.352 31.700 0.045 0.000 0.835 68 M N 1.213 120.867 119.600 0.091 0.000 2.254 68 M HA -0.097 4.383 4.480 -0.001 0.000 0.265 68 M C 1.050 177.491 176.300 0.235 0.000 1.066 68 M CA 0.869 56.314 55.300 0.241 0.000 1.123 68 M CB -0.712 31.972 32.600 0.141 0.000 1.388 68 M HN 0.408 nan 8.290 nan 0.000 0.425 69 C N -0.808 118.576 119.300 0.141 0.000 0.168 69 C HA -0.285 4.175 4.460 -0.001 0.000 0.017 69 C C 2.132 177.194 174.990 0.120 0.000 0.171 69 C CA 0.746 59.833 59.018 0.116 0.000 0.499 69 C CB -1.824 25.985 27.740 0.115 0.000 3.212 69 C HN 0.549 nan 8.230 nan 0.000 1.118 70 S N 0.983 116.747 115.700 0.106 0.000 2.603 70 S HA -0.067 4.402 4.470 -0.001 0.000 0.229 70 S C 1.691 176.360 174.600 0.115 0.000 0.972 70 S CA 1.464 59.725 58.200 0.102 0.000 0.935 70 S CB -0.470 62.781 63.200 0.085 0.000 0.769 70 S HN 0.962 nan 8.310 nan 0.000 0.536 71 T N 0.308 114.943 114.554 0.135 0.000 3.007 71 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 71 T C 1.875 176.702 174.700 0.212 0.000 1.107 71 T CA 1.257 63.446 62.100 0.149 0.000 1.118 71 T CB -0.557 68.397 68.868 0.145 0.000 0.889 71 T HN 0.455 nan 8.240 nan 0.000 0.506 72 S N 1.495 117.338 115.700 0.239 0.000 2.469 72 S HA -0.043 4.427 4.470 -0.001 0.000 0.238 72 S C 1.870 176.616 174.600 0.243 0.000 0.998 72 S CA 0.586 58.981 58.200 0.325 0.000 0.957 72 S CB -0.506 62.856 63.200 0.269 0.000 0.764 72 S HN 0.602 nan 8.310 nan 0.000 0.514 73 K N 0.784 121.278 120.400 0.158 0.000 2.209 73 K HA 0.035 4.355 4.320 -0.001 0.000 0.204 73 K C 1.875 178.528 176.600 0.089 0.000 1.048 73 K CA 1.061 57.409 56.287 0.102 0.000 0.940 73 K CB -0.390 32.150 32.500 0.067 0.000 0.729 73 K HN 0.284 nan 8.250 nan 0.000 0.451 74 V N 1.114 121.096 119.914 0.113 0.000 2.295 74 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 74 V C 2.242 178.393 176.094 0.095 0.000 1.049 74 V CA 1.670 64.035 62.300 0.109 0.000 1.024 74 V CB -0.330 31.565 31.823 0.120 0.000 0.648 74 V HN 0.347 nan 8.190 nan 0.000 0.447 75 M N 0.780 120.435 119.600 0.093 0.000 2.117 75 M HA -0.062 4.418 4.480 -0.001 0.000 0.262 75 M C 2.047 178.352 176.300 0.010 0.000 1.065 75 M CA 2.107 57.421 55.300 0.023 0.000 1.114 75 M CB -0.837 31.601 32.600 -0.271 0.000 1.361 75 M HN 0.267 nan 8.290 nan 0.000 0.408 76 A N -0.367 122.480 122.820 0.045 0.000 1.877 76 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 76 A C 2.376 179.920 177.584 -0.067 0.000 1.186 76 A CA 2.153 54.191 52.037 0.001 0.000 0.620 76 A CB -1.474 17.552 19.000 0.043 0.000 0.822 76 A HN 0.620 nan 8.150 nan 0.000 0.443 77 A N -0.165 122.636 122.820 -0.031 0.000 1.902 77 A HA 0.150 4.470 4.320 -0.001 0.000 0.217 77 A C 2.509 180.084 177.584 -0.015 0.000 1.181 77 A CA 2.159 54.184 52.037 -0.019 0.000 0.623 77 A CB -1.042 17.958 19.000 -0.000 0.000 0.818 77 A HN 1.093 nan 8.150 nan 0.000 0.443 78 A N -0.184 122.606 122.820 -0.050 0.000 1.933 78 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 78 A C 2.479 179.684 177.584 -0.632 0.000 1.175 78 A CA 2.059 54.015 52.037 -0.135 0.000 0.628 78 A CB -0.946 18.089 19.000 0.059 0.000 0.814 78 A HN 1.059 nan 8.150 nan 0.000 0.444 79 A N -0.596 121.661 122.820 -0.938 0.000 1.933 79 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 79 A C 2.208 179.471 177.584 -0.535 0.000 1.175 79 A CA 1.746 53.014 52.037 -1.282 0.000 0.628 79 A CB -0.819 17.753 19.000 -0.713 0.000 0.814 79 A HN 0.382 nan 8.150 nan 0.000 0.444 80 V N 0.092 119.840 119.914 -0.277 0.000 2.358 80 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 80 V C 2.539 178.586 176.094 -0.077 0.000 1.047 80 V CA 1.782 64.008 62.300 -0.123 0.000 1.035 80 V CB -0.782 31.008 31.823 -0.054 0.000 0.658 80 V HN 0.565 nan 8.190 nan 0.000 0.452 81 L N 0.026 121.216 121.223 -0.055 0.000 2.042 81 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 81 L C 2.636 179.480 176.870 -0.043 0.000 1.076 81 L CA 1.874 56.709 54.840 -0.009 0.000 0.749 81 L CB -0.606 41.468 42.059 0.025 0.000 0.893 81 L HN 0.309 nan 8.230 nan 0.000 0.432 82 K N 0.446 120.776 120.400 -0.116 0.000 2.026 82 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 82 K C 2.062 178.654 176.600 -0.013 0.000 1.048 82 K CA 1.620 57.888 56.287 -0.031 0.000 0.929 82 K CB -0.272 32.228 32.500 0.001 0.000 0.713 82 K HN 0.286 nan 8.250 nan 0.000 0.439 83 Q N -0.058 119.712 119.800 -0.049 0.000 2.112 83 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 83 Q C 2.000 177.999 176.000 -0.002 0.000 0.987 83 Q CA 2.003 57.797 55.803 -0.016 0.000 0.858 83 Q CB -0.294 28.428 28.738 -0.027 0.000 0.905 83 Q HN 0.575 nan 8.270 nan 0.000 0.420 84 S N 0.217 115.915 115.700 -0.004 0.000 2.474 84 S HA -0.128 4.342 4.470 -0.001 0.000 0.235 84 S C 1.439 176.044 174.600 0.008 0.000 0.997 84 S CA 0.806 59.010 58.200 0.007 0.000 0.949 84 S CB -0.093 63.115 63.200 0.014 0.000 0.766 84 S HN 0.334 nan 8.310 nan 0.000 0.517 85 E N 1.238 121.445 120.200 0.012 0.000 2.153 85 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 85 E C 1.643 178.252 176.600 0.015 0.000 0.988 85 E CA 1.577 57.987 56.400 0.016 0.000 0.811 85 E CB -0.246 29.471 29.700 0.029 0.000 0.746 85 E HN 0.917 nan 8.360 nan 0.000 0.466 86 T N -2.689 111.875 114.554 0.016 0.000 3.044 86 T HA 0.115 4.464 4.350 -0.001 0.000 0.260 86 T C 0.616 175.323 174.700 0.011 0.000 1.019 86 T CA -0.367 61.742 62.100 0.014 0.000 0.921 86 T CB 0.519 69.398 68.868 0.018 0.000 1.053 86 T HN -0.087 nan 8.240 nan 0.000 0.533 87 Q N 0.871 120.677 119.800 0.010 0.000 3.244 87 Q HA 0.296 4.635 4.340 -0.001 0.000 0.249 87 Q C 0.374 176.379 176.000 0.008 0.000 0.951 87 Q CA -0.594 55.214 55.803 0.008 0.000 0.740 87 Q CB 0.580 29.323 28.738 0.008 0.000 1.334 87 Q HN -0.084 nan 8.270 nan 0.000 0.448 88 K N 0.513 120.916 120.400 0.007 0.000 2.211 88 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 88 K C 1.143 177.747 176.600 0.007 0.000 1.047 88 K CA 1.081 57.371 56.287 0.005 0.000 0.935 88 K CB 0.277 32.779 32.500 0.003 0.000 0.728 88 K HN 0.399 nan 8.250 nan 0.000 0.452 89 Q N 0.367 120.172 119.800 0.007 0.000 2.280 89 Q HA 0.099 4.439 4.340 -0.001 0.000 0.202 89 Q C 1.357 177.364 176.000 0.013 0.000 0.903 89 Q CA -0.051 55.758 55.803 0.009 0.000 0.948 89 Q CB -0.058 28.684 28.738 0.007 0.000 1.058 89 Q HN 0.111 nan 8.270 nan 0.000 0.493 90 L N -0.474 120.758 121.223 0.014 0.000 2.042 90 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 90 L C 1.378 178.262 176.870 0.023 0.000 1.076 90 L CA 1.807 56.655 54.840 0.014 0.000 0.749 90 L CB -0.309 41.757 42.059 0.012 0.000 0.893 90 L HN 0.359 nan 8.230 nan 0.000 0.432 91 L N -0.354 120.892 121.223 0.038 0.000 2.265 91 L HA -0.149 4.191 4.340 -0.001 0.000 0.215 91 L C 1.385 178.285 176.870 0.050 0.000 1.117 91 L CA 0.707 55.586 54.840 0.065 0.000 0.782 91 L CB -0.604 41.515 42.059 0.101 0.000 0.914 91 L HN 0.408 nan 8.230 nan 0.000 0.441 92 N N -0.241 118.478 118.700 0.031 0.000 2.270 92 N HA -0.031 4.708 4.740 -0.001 0.000 0.198 92 N C 0.512 176.027 175.510 0.008 0.000 1.117 92 N CA 0.129 53.192 53.050 0.021 0.000 0.845 92 N CB 0.225 38.723 38.487 0.018 0.000 0.980 92 N HN 0.400 nan 8.380 nan 0.000 0.486 93 Q N 2.271 122.075 119.800 0.006 0.000 2.262 93 Q HA 0.138 4.477 4.340 -0.001 0.000 0.272 93 Q C -2.495 173.498 176.000 -0.011 0.000 1.076 93 Q CA -1.416 54.386 55.803 -0.001 0.000 0.905 93 Q CB 0.740 29.478 28.738 0.000 0.000 1.182 93 Q HN -0.009 nan 8.270 nan 0.000 0.390 94 P HA 0.044 nan 4.420 nan 0.000 0.276 94 P C -1.313 175.973 177.300 -0.023 0.000 1.230 94 P CA -0.161 62.924 63.100 -0.025 0.000 0.776 94 P CB 0.948 32.636 31.700 -0.019 0.000 0.888 95 V N 2.838 122.732 119.914 -0.033 0.000 2.448 95 V HA 0.241 4.361 4.120 -0.001 0.000 0.295 95 V C 0.412 176.491 176.094 -0.025 0.000 1.025 95 V CA -0.798 61.486 62.300 -0.027 0.000 0.859 95 V CB 1.361 33.165 31.823 -0.031 0.000 0.988 95 V HN 0.518 nan 8.190 nan 0.000 0.431 96 E N 4.139 124.331 120.200 -0.013 0.000 2.414 96 E HA 0.145 4.495 4.350 -0.001 0.000 0.263 96 E C -0.944 175.653 176.600 -0.004 0.000 1.000 96 E CA -0.269 56.128 56.400 -0.006 0.000 0.914 96 E CB 0.556 30.255 29.700 -0.001 0.000 0.948 96 E HN 0.445 nan 8.360 nan 0.000 0.444 97 I N 5.141 125.715 120.570 0.005 0.000 2.354 97 I HA 0.241 4.411 4.170 -0.001 0.000 0.286 97 I C 0.096 176.220 176.117 0.011 0.000 1.007 97 I CA -0.424 60.882 61.300 0.010 0.000 1.167 97 I CB 0.974 38.990 38.000 0.028 0.000 1.320 97 I HN 0.455 nan 8.210 nan 0.000 0.458 98 K N 6.907 127.310 120.400 0.005 0.000 2.087 98 K HA 0.380 4.700 4.320 -0.001 0.000 0.255 98 K C -1.588 175.013 176.600 0.001 0.000 0.988 98 K CA -1.453 54.836 56.287 0.003 0.000 0.915 98 K CB 1.203 33.705 32.500 0.002 0.000 1.043 98 K HN 0.136 nan 8.250 nan 0.000 0.457 99 P HA -0.232 nan 4.420 nan 0.000 0.216 99 P C 0.731 178.030 177.300 -0.001 0.000 1.153 99 P CA 1.384 64.483 63.100 -0.003 0.000 0.858 99 P CB 0.134 31.832 31.700 -0.004 0.000 0.789 100 A N -0.704 122.116 122.820 0.001 0.000 2.168 100 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 100 A C 1.635 179.220 177.584 0.003 0.000 1.152 100 A CA 1.343 53.382 52.037 0.002 0.000 0.716 100 A CB -1.020 17.982 19.000 0.003 0.000 0.794 100 A HN 0.089 nan 8.150 nan 0.000 0.465 101 D N -0.131 120.270 120.400 0.002 0.000 2.317 101 D HA 0.051 4.691 4.640 -0.001 0.000 0.211 101 D C 0.568 176.869 176.300 0.001 0.000 0.966 101 D CA 0.340 54.341 54.000 0.002 0.000 0.876 101 D CB -0.110 40.690 40.800 -0.000 0.000 0.927 101 D HN 0.397 nan 8.370 nan 0.000 0.519 102 L N 1.483 122.706 121.223 -0.001 0.000 2.416 102 L HA 0.134 4.474 4.340 -0.001 0.000 0.272 102 L C 1.087 177.961 176.870 0.007 0.000 1.161 102 L CA -0.445 54.393 54.840 -0.003 0.000 0.845 102 L CB 1.055 43.108 42.059 -0.010 0.000 1.119 102 L HN -0.145 nan 8.230 nan 0.000 0.464 103 V N 0.529 120.451 119.914 0.014 0.000 6.154 103 V HA 0.353 4.473 4.120 -0.001 0.000 0.274 103 V C 1.011 177.132 176.094 0.046 0.000 1.592 103 V CA -0.063 62.256 62.300 0.031 0.000 0.638 103 V CB 0.631 32.476 31.823 0.037 0.000 1.458 103 V HN 0.838 nan 8.190 nan 0.000 0.391 104 N N -1.021 117.725 118.700 0.075 0.000 2.373 104 N HA 0.056 4.796 4.740 -0.001 0.000 0.181 104 N C -0.159 175.464 175.510 0.188 0.000 1.082 104 N CA 0.599 53.710 53.050 0.102 0.000 0.885 104 N CB 0.238 38.781 38.487 0.093 0.000 0.977 104 N HN 0.882 nan 8.380 nan 0.000 0.462 105 Y N 0.707 121.018 120.300 0.017 0.000 2.301 105 Y HA 0.312 4.862 4.550 -0.001 0.000 0.334 105 Y C -1.469 174.442 175.900 0.019 0.000 1.158 105 Y CA -0.902 57.211 58.100 0.021 0.000 1.266 105 Y CB 0.618 39.095 38.460 0.029 0.000 1.153 105 Y HN -0.053 nan 8.280 nan 0.000 0.453 106 N N 7.546 126.006 118.700 -0.400 0.000 2.679 106 N HA 0.156 4.895 4.740 -0.001 0.000 0.302 106 N C -2.566 172.724 175.510 -0.366 0.000 1.941 106 N CA -1.161 51.705 53.050 -0.305 0.000 0.875 106 N CB 1.065 39.473 38.487 -0.132 0.000 1.278 106 N HN 0.490 nan 8.380 nan 0.000 0.490 107 P HA -0.035 nan 4.420 nan 0.000 0.218 107 P C 1.226 178.350 177.300 -0.295 0.000 1.149 107 P CA 0.791 63.645 63.100 -0.411 0.000 0.817 107 P CB 0.644 32.089 31.700 -0.425 0.000 0.785 108 I N -0.418 119.990 120.570 -0.270 0.000 2.729 108 I HA 0.087 4.257 4.170 -0.001 0.000 0.256 108 I C 2.526 178.622 176.117 -0.034 0.000 1.115 108 I CA 0.683 61.873 61.300 -0.184 0.000 1.446 108 I CB -2.005 35.873 38.000 -0.203 0.000 1.176 108 I HN -0.128 nan 8.210 nan 0.000 0.446 109 A N 1.750 124.539 122.820 -0.052 0.000 1.972 109 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 109 A C 2.158 179.741 177.584 -0.001 0.000 1.169 109 A CA 1.788 53.833 52.037 0.013 0.000 0.635 109 A CB -0.837 18.145 19.000 -0.029 0.000 0.810 109 A HN 0.664 nan 8.150 nan 0.000 0.446 110 E N -0.513 119.645 120.200 -0.070 0.000 2.265 110 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 110 E C 1.182 177.712 176.600 -0.117 0.000 0.996 110 E CA 1.161 57.512 56.400 -0.081 0.000 0.832 110 E CB -0.167 29.477 29.700 -0.093 0.000 0.756 110 E HN 0.270 nan 8.360 nan 0.000 0.491 111 K N 0.368 120.659 120.400 -0.183 0.000 2.439 111 K HA -0.023 4.296 4.320 -0.001 0.000 0.197 111 K C 0.857 177.118 176.600 -0.565 0.000 1.041 111 K CA 0.771 56.835 56.287 -0.371 0.000 0.970 111 K CB -0.013 32.212 32.500 -0.459 0.000 0.773 111 K HN 0.454 nan 8.250 nan 0.000 0.479 112 H N -0.627 118.408 119.070 -0.059 0.000 2.662 112 H HA 0.183 4.738 4.556 -0.001 0.000 0.268 112 H C -0.248 175.057 175.328 -0.038 0.000 1.152 112 H CA -0.402 55.618 56.048 -0.047 0.000 1.072 112 H CB 0.498 30.230 29.762 -0.050 0.000 1.660 112 H HN -0.226 nan 8.280 nan 0.000 0.584 113 V N 2.747 122.670 119.914 0.015 0.000 2.673 113 V HA -0.107 4.012 4.120 -0.001 0.000 0.303 113 V C 1.002 177.100 176.094 0.007 0.000 1.046 113 V CA 0.275 62.580 62.300 0.008 0.000 1.126 113 V CB 0.331 32.146 31.823 -0.014 0.000 0.934 113 V HN 0.636 nan 8.190 nan 0.000 0.487 114 N N 2.543 121.250 118.700 0.011 0.000 2.753 114 N HA -0.164 4.576 4.740 -0.001 0.000 0.251 114 N C 0.329 175.851 175.510 0.020 0.000 1.097 114 N CA 1.316 54.372 53.050 0.010 0.000 0.786 114 N CB -0.913 37.574 38.487 0.001 0.000 1.137 114 N HN 0.943 nan 8.380 nan 0.000 0.566 115 G N -1.301 107.524 108.800 0.041 0.000 3.252 115 G HA2 0.757 4.716 3.960 -0.001 0.000 0.181 115 G HA3 0.757 4.716 3.960 -0.001 0.000 0.181 115 G C -0.341 174.589 174.900 0.050 0.000 1.187 115 G CA 0.520 45.657 45.100 0.061 0.000 0.886 115 G HN 0.381 nan 8.290 nan 0.000 0.615 116 T N -2.838 111.744 114.554 0.047 0.000 2.883 116 T HA 0.728 5.077 4.350 -0.001 0.000 0.301 116 T C -0.788 173.827 174.700 -0.142 0.000 1.158 116 T CA -0.676 61.410 62.100 -0.023 0.000 1.007 116 T CB 1.968 70.820 68.868 -0.026 0.000 1.186 116 T HN 0.434 nan 8.240 nan 0.000 0.499 117 M N 2.213 121.718 119.600 -0.158 0.000 2.386 117 M HA 0.443 4.923 4.480 -0.001 0.000 0.293 117 M C 0.202 176.424 176.300 -0.130 0.000 1.120 117 M CA -0.803 54.355 55.300 -0.237 0.000 0.909 117 M CB 2.855 35.293 32.600 -0.271 0.000 1.661 117 M HN 1.013 nan 8.290 nan 0.000 0.452 118 T N -0.817 113.672 114.554 -0.109 0.000 2.766 118 T HA 0.368 4.718 4.350 -0.001 0.000 0.295 118 T C 1.074 175.744 174.700 -0.049 0.000 1.024 118 T CA -0.670 61.397 62.100 -0.054 0.000 1.018 118 T CB 0.750 69.604 68.868 -0.024 0.000 1.002 118 T HN 0.661 nan 8.240 nan 0.000 0.532 119 L N 0.922 122.132 121.223 -0.021 0.000 2.131 119 L HA -0.023 4.316 4.340 -0.001 0.000 0.210 119 L C 3.129 179.994 176.870 -0.008 0.000 1.092 119 L CA 1.461 56.289 54.840 -0.020 0.000 0.759 119 L CB -0.970 41.089 42.059 0.001 0.000 0.903 119 L HN 0.958 nan 8.230 nan 0.000 0.435 120 A N 0.026 122.884 122.820 0.062 0.000 1.877 120 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 120 A C 2.164 179.752 177.584 0.006 0.000 1.186 120 A CA 1.672 53.810 52.037 0.167 0.000 0.620 120 A CB -0.393 18.759 19.000 0.253 0.000 0.822 120 A HN 0.433 nan 8.150 nan 0.000 0.443 121 E N -0.240 119.941 120.200 -0.031 0.000 2.106 121 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 121 E C 1.924 178.431 176.600 -0.156 0.000 0.984 121 E CA 1.059 57.406 56.400 -0.090 0.000 0.806 121 E CB -0.268 29.355 29.700 -0.129 0.000 0.750 121 E HN 0.619 nan 8.360 nan 0.000 0.458 122 L N 0.513 121.643 121.223 -0.156 0.000 2.046 122 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 122 L C 2.489 179.215 176.870 -0.240 0.000 1.077 122 L CA 0.911 55.654 54.840 -0.161 0.000 0.747 122 L CB -0.244 41.745 42.059 -0.117 0.000 0.896 122 L HN 0.049 nan 8.230 nan 0.000 0.432 123 S N -0.158 115.322 115.700 -0.366 0.000 2.368 123 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 123 S C 2.209 176.287 174.600 -0.870 0.000 1.029 123 S CA 1.153 58.959 58.200 -0.657 0.000 0.988 123 S CB -0.329 62.264 63.200 -1.013 0.000 0.838 123 S HN 0.490 nan 8.310 nan 0.000 0.462 124 A N 1.665 123.956 122.820 -0.882 0.000 1.902 124 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 124 A C 2.358 179.811 177.584 -0.219 0.000 1.181 124 A CA 1.782 53.437 52.037 -0.638 0.000 0.623 124 A CB -1.117 17.722 19.000 -0.268 0.000 0.818 124 A HN 0.516 nan 8.150 nan 0.000 0.443 125 A N -0.217 122.519 122.820 -0.140 0.000 1.898 125 A HA 0.185 4.505 4.320 -0.001 0.000 0.216 125 A C 2.521 180.110 177.584 0.009 0.000 1.181 125 A CA 2.083 54.118 52.037 -0.003 0.000 0.620 125 A CB -1.048 17.912 19.000 -0.067 0.000 0.819 125 A HN 1.047 nan 8.150 nan 0.000 0.442 126 A N -0.284 122.487 122.820 -0.081 0.000 1.877 126 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 126 A C 2.201 179.770 177.584 -0.025 0.000 1.186 126 A CA 1.609 53.620 52.037 -0.043 0.000 0.620 126 A CB -0.596 18.357 19.000 -0.078 0.000 0.822 126 A HN 0.465 nan 8.150 nan 0.000 0.443 127 L N -1.369 119.793 121.223 -0.102 0.000 2.095 127 L HA -0.148 4.191 4.340 -0.001 0.000 0.204 127 L C 2.759 179.614 176.870 -0.024 0.000 1.080 127 L CA 1.323 56.129 54.840 -0.056 0.000 0.759 127 L CB -0.409 41.595 42.059 -0.092 0.000 0.914 127 L HN 0.476 nan 8.230 nan 0.000 0.439 128 Q N -1.807 117.972 119.800 -0.035 0.000 2.376 128 Q HA -0.014 4.326 4.340 -0.001 0.000 0.206 128 Q C 1.053 176.880 176.000 -0.288 0.000 0.921 128 Q CA 0.776 56.509 55.803 -0.117 0.000 0.911 128 Q CB 0.453 29.134 28.738 -0.095 0.000 1.032 128 Q HN 0.487 nan 8.270 nan 0.000 0.510 129 Y N -1.049 119.263 120.300 0.021 0.000 2.453 129 Y HA 0.238 4.788 4.550 -0.001 0.000 0.247 129 Y C 0.736 176.718 175.900 0.137 0.000 1.124 129 Y CA -0.200 57.940 58.100 0.066 0.000 1.243 129 Y CB 1.250 39.725 38.460 0.025 0.000 1.213 129 Y HN -0.176 nan 8.280 nan 0.000 0.523 130 S N 1.512 117.334 115.700 0.204 0.000 3.698 130 S HA -0.208 4.262 4.470 -0.001 0.000 0.338 130 S C -0.243 174.514 174.600 0.261 0.000 1.089 130 S CA 0.555 58.876 58.200 0.201 0.000 0.991 130 S CB -1.285 62.027 63.200 0.187 0.000 0.909 130 S HN 0.566 nan 8.310 nan 0.000 0.485 131 D N 0.725 121.212 120.400 0.146 0.000 2.371 131 D HA 0.155 4.795 4.640 -0.001 0.000 0.256 131 D C 1.160 177.493 176.300 0.055 0.000 1.193 131 D CA -0.119 53.900 54.000 0.031 0.000 0.881 131 D CB 0.439 41.208 40.800 -0.052 0.000 1.143 131 D HN 0.338 nan 8.370 nan 0.000 0.473 132 N N 1.968 120.716 118.700 0.079 0.000 2.376 132 N HA -0.076 4.664 4.740 -0.001 0.000 0.177 132 N C 1.486 177.016 175.510 0.034 0.000 1.024 132 N CA 0.629 53.726 53.050 0.078 0.000 0.893 132 N CB 0.063 38.621 38.487 0.119 0.000 0.980 132 N HN 0.420 nan 8.380 nan 0.000 0.439 133 T N 0.701 115.258 114.554 0.005 0.000 2.746 133 T HA -0.052 4.298 4.350 -0.001 0.000 0.267 133 T C 1.945 176.636 174.700 -0.015 0.000 1.039 133 T CA 1.318 63.413 62.100 -0.007 0.000 1.142 133 T CB -0.279 68.576 68.868 -0.022 0.000 0.866 133 T HN 0.292 nan 8.240 nan 0.000 0.444 134 A N 1.558 124.361 122.820 -0.027 0.000 1.902 134 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 134 A C 2.252 179.818 177.584 -0.031 0.000 1.181 134 A CA 2.023 54.034 52.037 -0.043 0.000 0.623 134 A CB -0.710 18.252 19.000 -0.063 0.000 0.818 134 A HN 0.429 nan 8.150 nan 0.000 0.443 135 M N 0.643 120.239 119.600 -0.008 0.000 2.080 135 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 135 M C 1.383 177.691 176.300 0.012 0.000 1.068 135 M CA 2.052 57.357 55.300 0.008 0.000 1.109 135 M CB -0.900 31.721 32.600 0.036 0.000 1.342 135 M HN 0.383 nan 8.290 nan 0.000 0.405 136 N N 0.224 118.933 118.700 0.015 0.000 2.205 136 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 136 N C 1.522 177.035 175.510 0.006 0.000 1.015 136 N CA 1.058 54.117 53.050 0.016 0.000 0.862 136 N CB -0.309 38.188 38.487 0.017 0.000 0.986 136 N HN 0.387 nan 8.380 nan 0.000 0.429 137 K N 0.787 121.183 120.400 -0.007 0.000 2.103 137 K HA 0.051 4.370 4.320 -0.001 0.000 0.204 137 K C 2.130 178.721 176.600 -0.016 0.000 1.052 137 K CA 0.390 56.669 56.287 -0.014 0.000 0.945 137 K CB -0.442 32.041 32.500 -0.027 0.000 0.722 137 K HN 0.258 nan 8.250 nan 0.000 0.443 138 L N 0.567 121.778 121.223 -0.021 0.000 2.046 138 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 138 L C 2.446 179.313 176.870 -0.004 0.000 1.077 138 L CA 1.039 55.865 54.840 -0.023 0.000 0.747 138 L CB -0.501 41.538 42.059 -0.033 0.000 0.896 138 L HN 0.061 nan 8.230 nan 0.000 0.432 139 I N 0.099 120.676 120.570 0.013 0.000 2.226 139 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 139 I C 2.843 178.973 176.117 0.022 0.000 1.100 139 I CA 1.212 62.530 61.300 0.029 0.000 1.374 139 I CB -0.505 37.520 38.000 0.042 0.000 1.057 139 I HN 0.208 nan 8.210 nan 0.000 0.413 140 A N 0.333 123.161 122.820 0.013 0.000 1.902 140 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 140 A C 2.248 179.836 177.584 0.007 0.000 1.181 140 A CA 2.055 54.098 52.037 0.011 0.000 0.623 140 A CB -0.672 18.332 19.000 0.006 0.000 0.818 140 A HN 0.447 nan 8.150 nan 0.000 0.443 141 Q N 0.144 119.944 119.800 0.000 0.000 2.181 141 Q HA -0.073 4.267 4.340 -0.001 0.000 0.205 141 Q C 1.480 177.480 176.000 0.000 0.000 0.980 141 Q CA 1.735 57.535 55.803 -0.003 0.000 0.862 141 Q CB -0.568 28.162 28.738 -0.013 0.000 0.905 141 Q HN 0.643 nan 8.270 nan 0.000 0.429 142 L N -1.275 119.951 121.223 0.004 0.000 2.591 142 L HA 0.284 4.624 4.340 -0.001 0.000 0.228 142 L C 1.142 178.029 176.870 0.028 0.000 1.133 142 L CA 0.365 55.213 54.840 0.013 0.000 0.880 142 L CB -0.142 41.926 42.059 0.015 0.000 1.033 142 L HN 0.493 nan 8.230 nan 0.000 0.450 143 G N -0.223 108.592 108.800 0.025 0.000 2.141 143 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.242 143 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.242 143 G C 0.519 175.439 174.900 0.033 0.000 0.982 143 G CA -0.037 45.079 45.100 0.027 0.000 0.662 143 G HN 0.865 nan 8.290 nan 0.000 0.527 144 G N -1.893 106.930 108.800 0.037 0.000 2.423 144 G HA2 0.354 4.314 3.960 -0.001 0.000 0.684 144 G HA3 0.354 4.314 3.960 -0.001 0.000 0.684 144 G C -1.236 173.700 174.900 0.060 0.000 1.309 144 G CA 0.158 45.284 45.100 0.042 0.000 0.950 144 G HN 0.409 nan 8.290 nan 0.000 0.587 145 P HA -0.052 nan 4.420 nan 0.000 0.216 145 P C 2.048 179.413 177.300 0.109 0.000 1.150 145 P CA 2.311 65.462 63.100 0.086 0.000 0.843 145 P CB -0.065 31.672 31.700 0.061 0.000 0.787 146 G N -0.675 108.175 108.800 0.085 0.000 2.470 146 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.220 146 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.220 146 G C 1.717 176.681 174.900 0.106 0.000 1.121 146 G CA 0.787 45.942 45.100 0.092 0.000 0.766 146 G HN 0.373 nan 8.290 nan 0.000 0.553 147 G N 0.473 109.331 108.800 0.097 0.000 2.422 147 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.218 147 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.218 147 G C 1.711 176.694 174.900 0.138 0.000 1.140 147 G CA 1.136 46.296 45.100 0.099 0.000 0.775 147 G HN 0.318 nan 8.290 nan 0.000 0.545 148 V N 1.053 121.064 119.914 0.162 0.000 2.307 148 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 148 V C 3.106 179.355 176.094 0.258 0.000 1.045 148 V CA 2.280 64.706 62.300 0.210 0.000 1.024 148 V CB -1.105 30.874 31.823 0.261 0.000 0.651 148 V HN 0.356 nan 8.190 nan 0.000 0.449 149 T N 0.757 115.505 114.554 0.323 0.000 2.759 149 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 149 T C 2.073 176.876 174.700 0.171 0.000 1.042 149 T CA 1.660 63.957 62.100 0.328 0.000 1.140 149 T CB -0.464 68.560 68.868 0.259 0.000 0.864 149 T HN 0.570 nan 8.240 nan 0.000 0.455 150 A N 1.041 123.947 122.820 0.144 0.000 1.933 150 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 150 A C 1.996 179.635 177.584 0.092 0.000 1.175 150 A CA 1.288 53.385 52.037 0.101 0.000 0.628 150 A CB -0.907 18.151 19.000 0.098 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.444 151 F N 1.134 121.080 119.950 -0.006 0.000 2.134 151 F HA -0.020 4.506 4.527 -0.000 0.000 0.299 151 F C 2.456 178.214 175.800 -0.070 0.000 1.097 151 F CA 0.988 58.966 58.000 -0.036 0.000 1.264 151 F CB -0.590 38.382 39.000 -0.048 0.000 1.001 151 F HN 0.251 nan 8.300 nan 0.000 0.479 152 A N 1.303 123.953 122.820 -0.284 0.000 1.873 152 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 152 A C 2.353 179.771 177.584 -0.276 0.000 1.193 152 A CA 1.885 53.690 52.037 -0.387 0.000 0.629 152 A CB -0.733 18.093 19.000 -0.290 0.000 0.826 152 A HN 0.371 nan 8.150 nan 0.000 0.447 153 R N -0.503 119.920 120.500 -0.128 0.000 2.096 153 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 153 R C 2.359 178.583 176.300 -0.127 0.000 1.127 153 R CA 1.402 57.452 56.100 -0.083 0.000 0.968 153 R CB -1.269 29.020 30.300 -0.019 0.000 0.861 153 R HN 0.556 nan 8.270 nan 0.000 0.440 154 A N 1.611 124.329 122.820 -0.170 0.000 2.019 154 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 154 A C 1.976 179.429 177.584 -0.219 0.000 1.164 154 A CA 1.221 53.165 52.037 -0.155 0.000 0.644 154 A CB -0.496 18.442 19.000 -0.102 0.000 0.805 154 A HN 0.456 nan 8.150 nan 0.000 0.449 155 I N -5.158 115.190 120.570 -0.370 0.000 3.891 155 I HA 0.542 4.712 4.170 -0.001 0.000 0.331 155 I C 1.006 177.007 176.117 -0.193 0.000 1.406 155 I CA 0.446 61.560 61.300 -0.310 0.000 1.139 155 I CB -0.078 37.635 38.000 -0.479 0.000 1.056 155 I HN 0.272 nan 8.210 nan 0.000 0.399 156 G N 1.346 110.057 108.800 -0.150 0.000 2.141 156 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.242 156 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.242 156 G C -0.170 174.687 174.900 -0.071 0.000 0.982 156 G CA 0.279 45.327 45.100 -0.087 0.000 0.662 156 G HN 0.592 nan 8.290 nan 0.000 0.527 157 D N 0.769 121.112 120.400 -0.096 0.000 2.380 157 D HA 0.411 5.051 4.640 -0.001 0.000 0.230 157 D C 1.065 177.364 176.300 -0.000 0.000 1.154 157 D CA -0.379 53.595 54.000 -0.043 0.000 0.859 157 D CB 0.673 41.433 40.800 -0.066 0.000 1.045 157 D HN 0.250 nan 8.370 nan 0.000 0.495 158 E N 2.178 122.388 120.200 0.017 0.000 2.474 158 E HA 0.056 4.406 4.350 -0.001 0.000 0.195 158 E C 0.863 177.491 176.600 0.046 0.000 1.039 158 E CA 0.220 56.634 56.400 0.024 0.000 0.881 158 E CB 0.752 30.458 29.700 0.009 0.000 0.970 158 E HN 0.429 nan 8.360 nan 0.000 0.486 159 T N 0.166 114.764 114.554 0.073 0.000 3.056 159 T HA 0.089 4.439 4.350 -0.001 0.000 0.241 159 T C 0.510 175.275 174.700 0.108 0.000 1.006 159 T CA -0.443 61.700 62.100 0.072 0.000 1.115 159 T CB -0.089 68.815 68.868 0.059 0.000 0.939 159 T HN 0.122 nan 8.240 nan 0.000 0.462 160 F N 5.182 125.132 119.950 0.000 0.000 2.629 160 F HA 0.193 4.719 4.527 -0.001 0.000 0.369 160 F C 0.568 176.376 175.800 0.013 0.000 1.125 160 F CA -0.419 57.589 58.000 0.013 0.000 1.330 160 F CB 0.423 39.441 39.000 0.030 0.000 1.071 160 F HN 0.064 nan 8.300 nan 0.000 0.595 161 R N 6.013 126.250 120.500 -0.438 0.000 2.564 161 R HA 0.668 5.008 4.340 -0.001 0.000 0.284 161 R C -2.400 173.573 176.300 -0.545 0.000 1.031 161 R CA -1.216 54.711 56.100 -0.288 0.000 0.904 161 R CB 1.432 31.659 30.300 -0.122 0.000 1.199 161 R HN 0.666 nan 8.270 nan 0.000 0.443 162 L N 2.698 123.763 121.223 -0.263 0.000 2.305 162 L HA 0.403 4.743 4.340 -0.001 0.000 0.284 162 L C -0.260 176.593 176.870 -0.028 0.000 1.013 162 L CA 0.080 54.833 54.840 -0.144 0.000 0.819 162 L CB 1.699 43.795 42.059 0.062 0.000 1.227 162 L HN 0.807 nan 8.230 nan 0.000 0.417 163 D N 3.416 123.791 120.400 -0.042 0.000 2.431 163 D HA 0.171 4.810 4.640 -0.001 0.000 0.227 163 D C 0.260 176.560 176.300 0.001 0.000 1.030 163 D CA 0.366 54.356 54.000 -0.018 0.000 0.897 163 D CB 0.916 41.695 40.800 -0.035 0.000 1.058 163 D HN 0.443 nan 8.370 nan 0.000 0.500 164 R N 0.352 120.853 120.500 0.002 0.000 2.888 164 R HA 0.402 4.742 4.340 -0.001 0.000 0.266 164 R C 0.036 176.351 176.300 0.026 0.000 1.020 164 R CA -0.522 55.585 56.100 0.013 0.000 0.963 164 R CB 1.925 32.230 30.300 0.008 0.000 1.197 164 R HN -0.043 nan 8.270 nan 0.000 0.481 165 T N -1.799 112.772 114.554 0.029 0.000 2.852 165 T HA 0.304 4.654 4.350 -0.001 0.000 0.281 165 T C 0.057 174.779 174.700 0.037 0.000 0.993 165 T CA -0.947 61.174 62.100 0.035 0.000 0.933 165 T CB 0.843 69.730 68.868 0.031 0.000 1.187 165 T HN 0.233 nan 8.240 nan 0.000 0.559 166 E N 2.263 122.488 120.200 0.042 0.000 2.313 166 E HA 0.218 4.568 4.350 -0.001 0.000 0.276 166 E C -1.525 175.100 176.600 0.042 0.000 1.031 166 E CA -2.114 54.315 56.400 0.047 0.000 0.857 166 E CB 1.373 31.106 29.700 0.055 0.000 1.040 166 E HN 0.530 nan 8.360 nan 0.000 0.408 167 P HA -0.006 nan 4.420 nan 0.000 0.267 167 P C 0.952 178.277 177.300 0.042 0.000 1.289 167 P CA 0.473 63.602 63.100 0.048 0.000 0.866 167 P CB 0.261 31.991 31.700 0.050 0.000 1.309 168 T N -1.033 113.542 114.554 0.035 0.000 3.007 168 T HA -0.108 4.242 4.350 -0.001 0.000 0.270 168 T C 1.725 176.442 174.700 0.028 0.000 1.107 168 T CA 0.748 62.867 62.100 0.030 0.000 1.118 168 T CB -1.285 67.597 68.868 0.024 0.000 0.889 168 T HN 0.088 nan 8.240 nan 0.000 0.506 169 L N -0.374 120.867 121.223 0.030 0.000 2.549 169 L HA 0.288 4.627 4.340 -0.001 0.000 0.229 169 L C 1.381 178.270 176.870 0.032 0.000 1.158 169 L CA 1.081 55.935 54.840 0.023 0.000 0.842 169 L CB -0.973 41.100 42.059 0.024 0.000 0.952 169 L HN 0.071 nan 8.230 nan 0.000 0.452 170 N N 0.007 118.734 118.700 0.045 0.000 2.268 170 N HA 0.003 4.742 4.740 -0.001 0.000 0.204 170 N C 1.450 177.003 175.510 0.071 0.000 1.124 170 N CA 0.927 54.012 53.050 0.059 0.000 0.838 170 N CB 0.110 38.633 38.487 0.060 0.000 0.994 170 N HN 0.650 nan 8.380 nan 0.000 0.489 171 T N -1.578 113.014 114.554 0.063 0.000 2.915 171 T HA -0.003 4.347 4.350 -0.001 0.000 0.269 171 T C 1.275 176.056 174.700 0.135 0.000 1.071 171 T CA 0.894 63.051 62.100 0.094 0.000 1.132 171 T CB -0.175 68.734 68.868 0.068 0.000 0.878 171 T HN 0.214 nan 8.240 nan 0.000 0.479 172 A N 0.730 123.585 122.820 0.059 0.000 2.822 172 A HA -0.127 4.192 4.320 -0.001 0.000 0.287 172 A C 0.357 177.833 177.584 -0.179 0.000 1.479 172 A CA 0.640 52.686 52.037 0.015 0.000 0.779 172 A CB -2.774 16.294 19.000 0.114 0.000 1.022 172 A HN 0.747 nan 8.150 nan 0.000 0.532 173 I N 0.360 120.797 120.570 -0.220 0.000 2.556 173 I HA 0.174 4.343 4.170 -0.001 0.000 0.284 173 I C -1.706 174.126 176.117 -0.476 0.000 1.114 173 I CA -1.767 59.253 61.300 -0.467 0.000 1.418 173 I CB 0.492 38.378 38.000 -0.190 0.000 1.394 173 I HN 0.101 nan 8.210 nan 0.000 0.552 174 P HA -0.015 nan 4.420 nan 0.000 0.261 174 P C 0.814 177.955 177.300 -0.265 0.000 1.183 174 P CA 0.857 63.715 63.100 -0.403 0.000 0.761 174 P CB 0.487 31.971 31.700 -0.361 0.000 0.785 175 G N 2.413 111.071 108.800 -0.237 0.000 2.234 175 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 175 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 175 G C 0.265 175.069 174.900 -0.160 0.000 0.987 175 G CA 0.087 45.075 45.100 -0.187 0.000 0.625 175 G HN 0.635 nan 8.290 nan 0.000 0.532 176 D N 1.425 121.727 120.400 -0.163 0.000 2.371 176 D HA 0.376 5.016 4.640 -0.001 0.000 0.256 176 D C -0.169 176.059 176.300 -0.121 0.000 1.193 176 D CA -1.504 52.420 54.000 -0.126 0.000 0.881 176 D CB 1.317 42.046 40.800 -0.117 0.000 1.143 176 D HN 0.199 nan 8.370 nan 0.000 0.473 177 P HA -0.006 nan 4.420 nan 0.000 0.236 177 P C 0.086 177.326 177.300 -0.100 0.000 1.177 177 P CA 0.152 63.190 63.100 -0.102 0.000 0.773 177 P CB 0.298 31.947 31.700 -0.084 0.000 0.878 178 R N 1.853 122.301 120.500 -0.087 0.000 2.585 178 R HA 0.001 4.341 4.340 -0.001 0.000 0.275 178 R C 0.212 176.451 176.300 -0.103 0.000 1.018 178 R CA 0.335 56.386 56.100 -0.083 0.000 1.072 178 R CB -0.445 29.820 30.300 -0.059 0.000 0.953 178 R HN 0.150 nan 8.270 nan 0.000 0.419 179 D N 0.309 120.628 120.400 -0.136 0.000 2.746 179 D HA -0.148 4.492 4.640 -0.001 0.000 0.236 179 D C -0.197 175.995 176.300 -0.180 0.000 1.129 179 D CA 1.719 55.618 54.000 -0.168 0.000 0.691 179 D CB -1.094 39.652 40.800 -0.089 0.000 1.077 179 D HN 0.742 nan 8.370 nan 0.000 0.432 180 T N -3.736 110.691 114.554 -0.211 0.000 2.930 180 T HA 0.751 5.101 4.350 -0.001 0.000 0.290 180 T C 0.024 174.597 174.700 -0.211 0.000 1.052 180 T CA -0.445 61.546 62.100 -0.181 0.000 1.017 180 T CB 3.558 72.340 68.868 -0.144 0.000 1.137 180 T HN 0.040 nan 8.240 nan 0.000 0.511 181 T N 0.048 114.502 114.554 -0.167 0.000 2.671 181 T HA 0.711 5.060 4.350 -0.001 0.000 0.300 181 T C -0.915 173.724 174.700 -0.103 0.000 1.238 181 T CA -0.256 61.787 62.100 -0.095 0.000 1.020 181 T CB 1.401 70.281 68.868 0.020 0.000 1.503 181 T HN 1.216 nan 8.240 nan 0.000 0.497 182 T N 0.276 114.812 114.554 -0.031 0.000 2.945 182 T HA 0.577 4.927 4.350 -0.001 0.000 0.286 182 T C -2.135 172.574 174.700 0.014 0.000 1.025 182 T CA -1.753 60.357 62.100 0.016 0.000 1.039 182 T CB 1.332 70.226 68.868 0.044 0.000 1.068 182 T HN 0.263 nan 8.240 nan 0.000 0.497 183 P HA -0.064 nan 4.420 nan 0.000 0.215 183 P C 1.638 179.003 177.300 0.108 0.000 1.153 183 P CA 0.866 64.041 63.100 0.125 0.000 0.853 183 P CB 0.082 31.841 31.700 0.098 0.000 0.788 184 R N -0.050 120.496 120.500 0.076 0.000 2.081 184 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 184 R C 2.105 178.439 176.300 0.057 0.000 1.131 184 R CA 1.758 57.893 56.100 0.058 0.000 0.960 184 R CB -0.929 29.397 30.300 0.042 0.000 0.856 184 R HN 0.050 nan 8.270 nan 0.000 0.436 185 A N 0.722 123.579 122.820 0.061 0.000 1.902 185 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 185 A C 2.103 179.738 177.584 0.085 0.000 1.181 185 A CA 1.657 53.732 52.037 0.064 0.000 0.623 185 A CB -0.482 18.559 19.000 0.069 0.000 0.818 185 A HN 0.462 nan 8.150 nan 0.000 0.443 186 M N -0.147 119.528 119.600 0.125 0.000 2.254 186 M HA 0.099 4.579 4.480 -0.001 0.000 0.265 186 M C 2.091 178.457 176.300 0.110 0.000 1.066 186 M CA 1.464 56.862 55.300 0.162 0.000 1.123 186 M CB -0.468 32.301 32.600 0.282 0.000 1.388 186 M HN 0.366 nan 8.290 nan 0.000 0.425 187 A N -0.457 122.417 122.820 0.089 0.000 1.898 187 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 187 A C 2.051 179.646 177.584 0.018 0.000 1.181 187 A CA 1.769 53.832 52.037 0.044 0.000 0.620 187 A CB -0.755 18.266 19.000 0.035 0.000 0.819 187 A HN 0.661 nan 8.150 nan 0.000 0.442 188 Q N -0.965 118.848 119.800 0.022 0.000 2.061 188 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 188 Q C 2.199 178.197 176.000 -0.003 0.000 0.984 188 Q CA 2.060 57.866 55.803 0.004 0.000 0.846 188 Q CB -0.434 28.309 28.738 0.007 0.000 0.902 188 Q HN 0.647 nan 8.270 nan 0.000 0.421 189 T N 1.190 115.749 114.554 0.008 0.000 2.777 189 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 189 T C 1.719 176.421 174.700 0.004 0.000 1.040 189 T CA 0.816 62.911 62.100 -0.007 0.000 1.141 189 T CB -0.211 68.653 68.868 -0.005 0.000 0.868 189 T HN 0.101 nan 8.240 nan 0.000 0.444 190 L N 1.449 122.684 121.223 0.019 0.000 2.083 190 L HA 0.037 4.377 4.340 -0.001 0.000 0.209 190 L C 2.493 179.352 176.870 -0.018 0.000 1.083 190 L CA 1.664 56.514 54.840 0.015 0.000 0.752 190 L CB -0.529 41.542 42.059 0.019 0.000 0.899 190 L HN 0.070 nan 8.230 nan 0.000 0.433 191 R N -1.089 119.389 120.500 -0.035 0.000 2.083 191 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 191 R C 2.214 178.482 176.300 -0.054 0.000 1.137 191 R CA 1.674 57.737 56.100 -0.061 0.000 0.951 191 R CB -0.241 30.023 30.300 -0.060 0.000 0.851 191 R HN 0.485 nan 8.270 nan 0.000 0.434 192 Q N 0.375 120.153 119.800 -0.036 0.000 2.135 192 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 192 Q C 2.237 178.221 176.000 -0.026 0.000 0.981 192 Q CA 1.339 57.123 55.803 -0.033 0.000 0.856 192 Q CB -0.093 28.628 28.738 -0.029 0.000 0.902 192 Q HN 0.444 nan 8.270 nan 0.000 0.425 193 L N -0.128 121.095 121.223 -0.001 0.000 2.179 193 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 193 L C 2.373 179.253 176.870 0.016 0.000 1.096 193 L CA 1.616 56.478 54.840 0.036 0.000 0.779 193 L CB -0.272 41.833 42.059 0.076 0.000 0.922 193 L HN 0.321 nan 8.230 nan 0.000 0.443 194 T N -4.474 110.077 114.554 -0.005 0.000 3.018 194 T HA 0.166 4.515 4.350 -0.001 0.000 0.246 194 T C 1.572 176.265 174.700 -0.013 0.000 1.026 194 T CA 0.000 62.109 62.100 0.015 0.000 1.081 194 T CB 0.086 68.974 68.868 0.035 0.000 0.970 194 T HN 0.120 nan 8.240 nan 0.000 0.475 195 L N 0.425 121.604 121.223 -0.074 0.000 2.609 195 L HA 0.486 4.826 4.340 -0.001 0.000 0.230 195 L C 1.870 178.617 176.870 -0.206 0.000 1.064 195 L CA 0.056 54.837 54.840 -0.098 0.000 0.873 195 L CB -0.200 41.794 42.059 -0.109 0.000 1.139 195 L HN 0.401 nan 8.230 nan 0.000 0.490 196 G N -1.325 107.349 108.800 -0.210 0.000 2.531 196 G HA2 0.164 4.123 3.960 -0.001 0.000 0.253 196 G HA3 0.164 4.123 3.960 -0.001 0.000 0.253 196 G C -0.052 174.539 174.900 -0.514 0.000 1.439 196 G CA -0.286 44.649 45.100 -0.275 0.000 1.056 196 G HN 0.240 nan 8.290 nan 0.000 0.555 197 H N -0.312 118.767 119.070 0.016 0.000 2.549 197 H HA 0.328 4.884 4.556 -0.001 0.000 0.253 197 H C 1.705 177.047 175.328 0.024 0.000 1.170 197 H CA 0.206 56.266 56.048 0.020 0.000 0.943 197 H CB 0.527 30.297 29.762 0.014 0.000 1.849 197 H HN 0.461 nan 8.280 nan 0.000 0.603 198 A N 0.812 123.678 122.820 0.076 0.000 1.978 198 A HA -0.030 4.289 4.320 -0.001 0.000 0.220 198 A C 1.144 178.801 177.584 0.122 0.000 1.170 198 A CA 0.888 52.968 52.037 0.071 0.000 0.636 198 A CB -0.065 18.952 19.000 0.029 0.000 0.810 198 A HN 0.244 nan 8.150 nan 0.000 0.448 199 L N -1.648 119.646 121.223 0.118 0.000 2.334 199 L HA 0.575 4.914 4.340 -0.001 0.000 0.270 199 L C 1.059 177.992 176.870 0.105 0.000 1.018 199 L CA -0.851 54.058 54.840 0.116 0.000 0.811 199 L CB 1.370 43.484 42.059 0.093 0.000 1.271 199 L HN 0.255 nan 8.230 nan 0.000 0.443 200 G N -0.060 108.790 108.800 0.083 0.000 2.667 200 G HA2 0.058 4.018 3.960 -0.001 0.000 0.250 200 G HA3 0.058 4.018 3.960 -0.001 0.000 0.250 200 G C 0.616 175.555 174.900 0.066 0.000 1.212 200 G CA -0.298 44.846 45.100 0.074 0.000 0.874 200 G HN 0.744 nan 8.290 nan 0.000 0.561 201 E N 0.054 120.293 120.200 0.065 0.000 2.031 201 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 201 E C 2.775 179.380 176.600 0.009 0.000 0.994 201 E CA 1.842 58.276 56.400 0.057 0.000 0.800 201 E CB -0.712 29.017 29.700 0.048 0.000 0.752 201 E HN 0.482 nan 8.360 nan 0.000 0.447 202 T N 1.759 116.307 114.554 -0.010 0.000 2.788 202 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 202 T C 1.932 176.586 174.700 -0.077 0.000 1.044 202 T CA 1.521 63.594 62.100 -0.045 0.000 1.139 202 T CB -0.121 68.722 68.868 -0.042 0.000 0.867 202 T HN 0.087 nan 8.240 nan 0.000 0.454 203 Q N 0.830 120.599 119.800 -0.052 0.000 2.079 203 Q HA -0.042 4.298 4.340 -0.001 0.000 0.200 203 Q C 2.434 178.391 176.000 -0.071 0.000 0.974 203 Q CA 1.179 56.942 55.803 -0.068 0.000 0.840 203 Q CB -0.265 28.463 28.738 -0.016 0.000 0.898 203 Q HN 0.634 nan 8.270 nan 0.000 0.430 204 R N -0.065 120.418 120.500 -0.028 0.000 2.092 204 R HA 0.072 4.412 4.340 -0.001 0.000 0.231 204 R C 2.106 178.379 176.300 -0.046 0.000 1.119 204 R CA 1.264 57.353 56.100 -0.019 0.000 0.970 204 R CB -0.580 29.714 30.300 -0.010 0.000 0.864 204 R HN 0.161 nan 8.270 nan 0.000 0.440 205 A N 1.366 124.146 122.820 -0.067 0.000 1.902 205 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 205 A C 2.230 179.705 177.584 -0.182 0.000 1.181 205 A CA 1.620 53.599 52.037 -0.096 0.000 0.623 205 A CB -0.507 18.439 19.000 -0.090 0.000 0.818 205 A HN 0.445 nan 8.150 nan 0.000 0.443 206 Q N -0.552 119.082 119.800 -0.276 0.000 2.084 206 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 206 Q C 1.847 177.478 176.000 -0.615 0.000 0.978 206 Q CA 1.798 57.265 55.803 -0.560 0.000 0.844 206 Q CB -0.542 27.788 28.738 -0.681 0.000 0.898 206 Q HN 0.504 nan 8.270 nan 0.000 0.426 207 L N -0.601 120.450 121.223 -0.287 0.000 2.046 207 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 207 L C 2.108 179.019 176.870 0.068 0.000 1.077 207 L CA 1.511 56.353 54.840 0.003 0.000 0.747 207 L CB -0.728 41.385 42.059 0.089 0.000 0.896 207 L HN 0.161 nan 8.230 nan 0.000 0.432 208 V N -0.722 119.207 119.914 0.025 0.000 2.343 208 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 208 V C 2.485 178.607 176.094 0.047 0.000 1.051 208 V CA 2.202 64.560 62.300 0.097 0.000 1.036 208 V CB -0.965 30.921 31.823 0.105 0.000 0.654 208 V HN 0.548 nan 8.190 nan 0.000 0.451 209 T N -1.206 113.307 114.554 -0.069 0.000 2.684 209 T HA -0.224 4.125 4.350 -0.001 0.000 0.267 209 T C 1.574 176.318 174.700 0.075 0.000 1.036 209 T CA 1.761 63.819 62.100 -0.070 0.000 1.148 209 T CB -0.323 68.425 68.868 -0.199 0.000 0.863 209 T HN 0.506 nan 8.240 nan 0.000 0.436 210 W N 1.364 122.680 121.300 0.027 0.000 2.354 210 W HA 0.063 4.723 4.660 -0.001 0.000 0.315 210 W C 2.173 178.712 176.519 0.033 0.000 1.206 210 W CA 0.302 57.665 57.345 0.029 0.000 1.290 210 W CB -1.426 28.052 29.460 0.031 0.000 1.152 210 W HN 0.282 nan 8.180 nan 0.000 0.489 211 L N 0.179 121.573 121.223 0.286 0.000 2.046 211 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 211 L C 2.409 179.371 176.870 0.154 0.000 1.077 211 L CA 1.464 56.420 54.840 0.194 0.000 0.747 211 L CB -0.885 41.286 42.059 0.187 0.000 0.896 211 L HN -0.074 nan 8.230 nan 0.000 0.432 212 K N -0.091 120.399 120.400 0.149 0.000 2.147 212 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 212 K C 1.827 178.474 176.600 0.078 0.000 1.049 212 K CA 1.195 57.548 56.287 0.111 0.000 0.936 212 K CB -0.313 32.218 32.500 0.052 0.000 0.722 212 K HN 0.391 nan 8.250 nan 0.000 0.446 213 G N 1.046 109.899 108.800 0.087 0.000 3.088 213 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.212 213 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.212 213 G C 0.181 175.088 174.900 0.011 0.000 1.173 213 G CA -0.396 44.739 45.100 0.059 0.000 0.779 213 G HN 0.172 nan 8.290 nan 0.000 0.540 214 N N 0.964 119.673 118.700 0.015 0.000 2.353 214 N HA 0.010 4.749 4.740 -0.001 0.000 0.248 214 N C 1.665 177.114 175.510 -0.101 0.000 1.240 214 N CA 1.064 54.086 53.050 -0.046 0.000 0.862 214 N CB 1.045 39.530 38.487 -0.003 0.000 1.086 214 N HN 0.062 nan 8.380 nan 0.000 0.453 215 T N -1.954 112.474 114.554 -0.209 0.000 3.040 215 T HA 0.008 4.358 4.350 -0.001 0.000 0.250 215 T C 1.218 175.846 174.700 -0.121 0.000 1.058 215 T CA 0.748 62.721 62.100 -0.212 0.000 0.988 215 T CB -0.446 68.161 68.868 -0.434 0.000 0.993 215 T HN 0.553 nan 8.240 nan 0.000 0.519 216 T N -2.137 112.365 114.554 -0.088 0.000 3.069 216 T HA 0.391 4.741 4.350 -0.001 0.000 0.252 216 T C 1.713 176.398 174.700 -0.024 0.000 1.053 216 T CA 0.284 62.361 62.100 -0.038 0.000 0.964 216 T CB 0.055 68.914 68.868 -0.016 0.000 1.005 216 T HN 0.351 nan 8.240 nan 0.000 0.532 217 G N 0.227 109.012 108.800 -0.025 0.000 3.233 217 G HA2 0.491 4.451 3.960 -0.001 0.000 0.234 217 G HA3 0.491 4.451 3.960 -0.001 0.000 0.234 217 G C 1.383 176.274 174.900 -0.015 0.000 1.137 217 G CA 0.234 45.324 45.100 -0.016 0.000 0.763 217 G HN 0.564 nan 8.290 nan 0.000 0.549 218 A N 0.774 123.585 122.820 -0.016 0.000 2.019 218 A HA 0.344 4.664 4.320 -0.001 0.000 0.219 218 A C 2.436 180.008 177.584 -0.021 0.000 1.164 218 A CA 1.883 53.911 52.037 -0.015 0.000 0.644 218 A CB -0.168 18.824 19.000 -0.013 0.000 0.805 218 A HN 0.652 nan 8.150 nan 0.000 0.449 219 A N -1.316 121.490 122.820 -0.024 0.000 2.308 219 A HA 0.456 4.776 4.320 -0.001 0.000 0.217 219 A C 1.606 179.168 177.584 -0.038 0.000 1.216 219 A CA 0.847 52.867 52.037 -0.030 0.000 0.864 219 A CB -0.070 18.915 19.000 -0.026 0.000 0.902 219 A HN 0.391 nan 8.150 nan 0.000 0.499 220 S N -0.705 114.974 115.700 -0.036 0.000 3.574 220 S HA 0.342 4.811 4.470 -0.001 0.000 0.212 220 S C 1.476 176.048 174.600 -0.046 0.000 1.056 220 S CA -0.089 58.084 58.200 -0.044 0.000 1.501 220 S CB -0.392 62.784 63.200 -0.040 0.000 0.931 220 S HN 0.292 nan 8.310 nan 0.000 0.630 221 I N 1.701 122.246 120.570 -0.042 0.000 2.194 221 I HA -0.260 3.909 4.170 -0.001 0.000 0.246 221 I C 2.659 178.762 176.117 -0.022 0.000 1.093 221 I CA 1.454 62.734 61.300 -0.033 0.000 1.355 221 I CB -0.377 37.610 38.000 -0.023 0.000 1.046 221 I HN 0.364 nan 8.210 nan 0.000 0.413 222 R N 0.548 121.043 120.500 -0.010 0.000 2.117 222 R HA -0.175 4.165 4.340 -0.001 0.000 0.243 222 R C 2.325 178.604 176.300 -0.035 0.000 1.143 222 R CA 1.523 57.621 56.100 -0.003 0.000 0.968 222 R CB -0.466 29.838 30.300 0.008 0.000 0.863 222 R HN 0.406 nan 8.270 nan 0.000 0.444 223 A N 0.170 122.964 122.820 -0.043 0.000 2.119 223 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 223 A C 2.006 179.544 177.584 -0.077 0.000 1.153 223 A CA 1.395 53.399 52.037 -0.056 0.000 0.692 223 A CB -0.300 18.670 19.000 -0.050 0.000 0.799 223 A HN 0.453 nan 8.150 nan 0.000 0.458 224 G N -1.133 107.618 108.800 -0.082 0.000 3.088 224 G HA2 0.421 4.380 3.960 -0.001 0.000 0.217 224 G HA3 0.421 4.380 3.960 -0.001 0.000 0.217 224 G C 0.335 175.145 174.900 -0.150 0.000 1.159 224 G CA -0.181 44.858 45.100 -0.102 0.000 0.760 224 G HN 0.349 nan 8.290 nan 0.000 0.550 225 L N 0.590 121.706 121.223 -0.178 0.000 2.334 225 L HA 0.415 4.754 4.340 -0.001 0.000 0.272 225 L C -2.206 174.381 176.870 -0.472 0.000 1.020 225 L CA -2.289 52.347 54.840 -0.340 0.000 0.812 225 L CB 1.894 43.843 42.059 -0.183 0.000 1.264 225 L HN -0.177 nan 8.230 nan 0.000 0.439 226 P HA -0.026 nan 4.420 nan 0.000 0.265 226 P C 0.664 177.649 177.300 -0.525 0.000 1.187 226 P CA -0.013 62.617 63.100 -0.783 0.000 0.766 226 P CB 0.493 31.464 31.700 -1.215 0.000 0.820 227 T N -2.113 112.286 114.554 -0.259 0.000 3.035 227 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 227 T C 1.410 176.107 174.700 -0.004 0.000 1.109 227 T CA 1.116 63.155 62.100 -0.102 0.000 1.119 227 T CB -0.719 68.105 68.868 -0.073 0.000 0.900 227 T HN 0.399 nan 8.240 nan 0.000 0.503 228 S N -1.060 114.655 115.700 0.025 0.000 2.603 228 S HA 0.139 4.609 4.470 -0.001 0.000 0.220 228 S C 0.020 174.840 174.600 0.367 0.000 0.967 228 S CA -0.923 57.380 58.200 0.171 0.000 0.920 228 S CB -0.603 62.707 63.200 0.184 0.000 0.773 228 S HN 0.522 nan 8.310 nan 0.000 0.529 229 W N 2.669 123.996 121.300 0.046 0.000 2.261 229 W HA 0.491 5.151 4.660 -0.001 0.000 0.323 229 W C 0.268 176.847 176.519 0.099 0.000 1.243 229 W CA -1.471 55.922 57.345 0.079 0.000 1.210 229 W CB -0.230 29.272 29.460 0.071 0.000 1.149 229 W HN -0.111 nan 8.180 nan 0.000 0.562 230 T N 2.689 117.451 114.554 0.347 0.000 2.856 230 T HA 0.481 4.831 4.350 -0.001 0.000 0.292 230 T C -0.401 174.560 174.700 0.434 0.000 0.980 230 T CA -0.371 61.901 62.100 0.288 0.000 1.091 230 T CB 0.917 69.865 68.868 0.133 0.000 0.936 230 T HN 0.101 nan 8.240 nan 0.000 0.503 231 V N 2.132 122.244 119.914 0.331 0.000 2.638 231 V HA 0.732 4.852 4.120 -0.001 0.000 0.306 231 V C 0.412 176.676 176.094 0.283 0.000 1.052 231 V CA -0.982 61.502 62.300 0.307 0.000 0.885 231 V CB 2.170 34.110 31.823 0.196 0.000 0.999 231 V HN 1.030 nan 8.190 nan 0.000 0.424 232 G N 3.102 112.093 108.800 0.318 0.000 2.372 232 G HA2 0.738 4.697 3.960 -0.001 0.000 0.323 232 G HA3 0.738 4.697 3.960 -0.001 0.000 0.323 232 G C -1.254 173.724 174.900 0.131 0.000 1.152 232 G CA -0.243 44.996 45.100 0.231 0.000 0.906 232 G HN 0.778 nan 8.290 nan 0.000 0.460 233 D N 0.381 120.838 120.400 0.096 0.000 2.583 233 D HA 0.535 5.175 4.640 -0.001 0.000 0.248 233 D C -1.360 174.969 176.300 0.047 0.000 1.209 233 D CA -0.896 53.136 54.000 0.054 0.000 0.848 233 D CB 2.597 43.415 40.800 0.030 0.000 1.431 233 D HN 0.280 nan 8.370 nan 0.000 0.436 234 K N 0.651 121.068 120.400 0.028 0.000 2.541 234 K HA 0.391 4.711 4.320 -0.001 0.000 0.250 234 K C -0.665 175.934 176.600 -0.001 0.000 0.950 234 K CA -0.350 55.953 56.287 0.026 0.000 0.805 234 K CB 1.466 33.996 32.500 0.050 0.000 1.166 234 K HN 0.585 nan 8.250 nan 0.000 0.430 235 T N 0.025 114.578 114.554 -0.001 0.000 2.816 235 T HA 0.794 5.143 4.350 -0.001 0.000 0.282 235 T C 0.444 175.150 174.700 0.009 0.000 0.993 235 T CA -0.477 61.615 62.100 -0.013 0.000 0.994 235 T CB 1.436 70.299 68.868 -0.009 0.000 1.025 235 T HN 0.583 nan 8.240 nan 0.000 0.529 236 G N -0.274 108.532 108.800 0.010 0.000 2.690 236 G HA2 0.616 4.576 3.960 -0.001 0.000 0.293 236 G HA3 0.616 4.576 3.960 -0.001 0.000 0.293 236 G C -1.101 173.829 174.900 0.051 0.000 1.399 236 G CA -0.683 44.444 45.100 0.046 0.000 0.890 236 G HN 1.301 nan 8.290 nan 0.000 0.485 237 S N -0.949 114.785 115.700 0.057 0.000 2.537 237 S HA 0.942 5.412 4.470 -0.001 0.000 0.270 237 S C -0.234 174.403 174.600 0.061 0.000 1.142 237 S CA -0.121 58.112 58.200 0.055 0.000 0.870 237 S CB 1.929 65.141 63.200 0.020 0.000 1.112 237 S HN 2.153 nan 8.310 nan 0.000 0.466 241 Y N 0.640 120.935 120.300 -0.007 0.000 3.825 241 Y HA -0.116 4.434 4.550 -0.000 0.000 0.221 241 Y C 1.306 177.191 175.900 -0.025 0.000 1.195 241 Y CA 1.256 59.342 58.100 -0.023 0.000 1.699 241 Y CB -1.688 36.748 38.460 -0.039 0.000 1.531 241 Y HN 0.824 nan 8.280 nan 0.000 0.640 242 G N 0.080 108.914 108.800 0.057 0.000 2.321 242 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.287 242 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.287 242 G C 0.216 175.182 174.900 0.110 0.000 1.018 242 G CA 0.563 45.708 45.100 0.075 0.000 0.855 242 G HN 0.550 nan 8.290 nan 0.000 0.507 243 T N 1.215 115.839 114.554 0.117 0.000 2.853 243 T HA 0.476 4.826 4.350 -0.001 0.000 0.298 243 T C 0.455 175.252 174.700 0.162 0.000 0.978 243 T CA 1.000 63.184 62.100 0.140 0.000 1.152 243 T CB 0.940 69.898 68.868 0.149 0.000 0.914 243 T HN 0.336 nan 8.240 nan 0.000 0.539 244 T N 5.315 120.001 114.554 0.220 0.000 3.031 244 T HA 0.458 4.808 4.350 -0.001 0.000 0.305 244 T C -0.559 174.227 174.700 0.144 0.000 0.985 244 T CA -0.966 61.243 62.100 0.181 0.000 1.008 244 T CB 0.842 69.845 68.868 0.225 0.000 1.005 244 T HN 0.424 nan 8.240 nan 0.000 0.444 245 N N 1.929 120.652 118.700 0.039 0.000 2.321 245 N HA 0.746 5.486 4.740 -0.001 0.000 0.290 245 N C -1.575 173.837 175.510 -0.163 0.000 1.212 245 N CA -0.659 52.323 53.050 -0.113 0.000 0.767 245 N CB 2.416 40.831 38.487 -0.120 0.000 1.494 245 N HN 0.605 nan 8.380 nan 0.000 0.479 246 D N 0.276 120.505 120.400 -0.286 0.000 2.803 246 D HA 0.460 5.099 4.640 -0.001 0.000 0.218 246 D C -1.257 174.897 176.300 -0.243 0.000 1.245 246 D CA -0.472 53.414 54.000 -0.190 0.000 0.821 246 D CB 1.508 42.241 40.800 -0.111 0.000 1.626 246 D HN 0.488 nan 8.370 nan 0.000 0.487 247 I N -0.279 120.203 120.570 -0.146 0.000 2.545 247 I HA 0.978 5.148 4.170 -0.001 0.000 0.292 247 I C -1.244 174.850 176.117 -0.037 0.000 1.040 247 I CA -0.823 60.419 61.300 -0.097 0.000 1.068 247 I CB 2.002 39.970 38.000 -0.053 0.000 1.251 247 I HN 0.414 nan 8.210 nan 0.000 0.424 248 A N 4.986 127.785 122.820 -0.034 0.000 2.515 248 A HA 0.741 5.061 4.320 -0.001 0.000 0.298 248 A C -1.554 175.991 177.584 -0.065 0.000 1.059 248 A CA -0.705 51.320 52.037 -0.020 0.000 0.698 248 A CB 2.100 21.097 19.000 -0.005 0.000 1.289 248 A HN 0.842 nan 8.150 nan 0.000 0.404 249 V N 3.082 122.938 119.914 -0.096 0.000 2.435 249 V HA 0.776 4.896 4.120 -0.001 0.000 0.290 249 V C -0.963 174.909 176.094 -0.370 0.000 1.030 249 V CA -0.534 61.584 62.300 -0.304 0.000 0.881 249 V CB 0.932 32.524 31.823 -0.385 0.000 0.983 249 V HN 0.670 nan 8.190 nan 0.000 0.445 250 I N 6.548 126.816 120.570 -0.503 0.000 2.533 250 I HA 0.446 4.615 4.170 -0.001 0.000 0.290 250 I C -0.983 174.871 176.117 -0.437 0.000 1.056 250 I CA -0.391 60.769 61.300 -0.233 0.000 1.057 250 I CB 2.217 40.187 38.000 -0.050 0.000 1.240 250 I HN 0.550 nan 8.210 nan 0.000 0.423 251 W N 6.968 128.205 121.300 -0.105 0.000 2.394 251 W HA 0.343 5.003 4.660 -0.000 0.000 0.312 251 W C -2.573 173.714 176.519 -0.388 0.000 0.981 251 W CA -1.587 55.641 57.345 -0.195 0.000 1.519 251 W CB 1.309 30.705 29.460 -0.106 0.000 1.304 251 W HN 0.150 nan 8.180 nan 0.000 0.412 255 G N 3.182 111.960 108.800 -0.037 0.000 2.159 255 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.256 255 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.256 255 G C -0.233 174.641 174.900 -0.044 0.000 0.977 255 G CA 0.713 45.798 45.100 -0.024 0.000 0.652 255 G HN 0.911 nan 8.290 nan 0.000 0.531 256 R N -1.155 119.291 120.500 -0.089 0.000 2.766 256 R HA 0.796 5.136 4.340 -0.001 0.000 0.270 256 R C 0.199 176.432 176.300 -0.111 0.000 1.035 256 R CA -0.245 55.800 56.100 -0.092 0.000 0.911 256 R CB 0.328 30.563 30.300 -0.109 0.000 1.243 256 R HN 1.182 nan 8.270 nan 0.000 0.460 257 A N 1.848 124.610 122.820 -0.097 0.000 2.466 257 A HA 0.409 4.729 4.320 -0.001 0.000 0.238 257 A C -2.039 175.442 177.584 -0.171 0.000 1.074 257 A CA -1.130 50.851 52.037 -0.095 0.000 0.774 257 A CB -0.381 18.573 19.000 -0.077 0.000 1.015 257 A HN 0.614 nan 8.150 nan 0.000 0.498 258 P HA 0.405 nan 4.420 nan 0.000 0.273 258 P C -0.839 176.264 177.300 -0.329 0.000 1.250 258 P CA 0.050 62.909 63.100 -0.402 0.000 0.793 258 P CB 0.457 31.760 31.700 -0.661 0.000 1.011 259 L N -0.640 120.359 121.223 -0.373 0.000 2.333 259 L HA 0.646 4.986 4.340 -0.001 0.000 0.263 259 L C -0.435 176.282 176.870 -0.254 0.000 1.014 259 L CA -1.273 53.421 54.840 -0.244 0.000 0.820 259 L CB 2.133 44.087 42.059 -0.175 0.000 1.352 259 L HN 0.017 nan 8.230 nan 0.000 0.421 260 V N 2.388 122.205 119.914 -0.162 0.000 2.540 260 V HA 0.562 4.681 4.120 -0.001 0.000 0.302 260 V C -0.934 175.120 176.094 -0.068 0.000 1.035 260 V CA -0.503 61.721 62.300 -0.127 0.000 0.873 260 V CB 2.248 34.008 31.823 -0.105 0.000 0.992 260 V HN 0.472 nan 8.190 nan 0.000 0.428 261 L N 6.768 127.959 121.223 -0.053 0.000 2.410 261 L HA 0.872 5.212 4.340 -0.001 0.000 0.270 261 L C -0.734 176.115 176.870 -0.036 0.000 0.983 261 L CA -0.392 54.432 54.840 -0.028 0.000 0.822 261 L CB 2.135 44.186 42.059 -0.014 0.000 1.285 261 L HN 0.565 nan 8.230 nan 0.000 0.409 262 V N 1.290 121.189 119.914 -0.024 0.000 2.588 262 V HA 0.928 5.048 4.120 -0.001 0.000 0.304 262 V C -0.425 175.617 176.094 -0.087 0.000 1.042 262 V CA 0.047 62.306 62.300 -0.068 0.000 0.877 262 V CB 1.578 33.414 31.823 0.021 0.000 0.996 262 V HN 0.918 nan 8.190 nan 0.000 0.425 263 T N 1.919 116.345 114.554 -0.213 0.000 2.864 263 T HA 0.714 5.064 4.350 -0.001 0.000 0.299 263 T C -1.178 173.335 174.700 -0.312 0.000 1.011 263 T CA -0.348 61.648 62.100 -0.174 0.000 0.975 263 T CB 0.669 69.468 68.868 -0.115 0.000 0.962 263 T HN 0.653 nan 8.240 nan 0.000 0.448 264 Y N 2.451 122.623 120.300 -0.214 0.000 2.429 264 Y HA 0.752 5.301 4.550 -0.000 0.000 0.342 264 Y C -0.624 175.218 175.900 -0.096 0.000 1.004 264 Y CA -1.509 56.433 58.100 -0.263 0.000 1.075 264 Y CB 2.031 40.075 38.460 -0.693 0.000 1.214 264 Y HN 0.809 nan 8.280 nan 0.000 0.455 265 F N 1.688 121.705 119.950 0.111 0.000 2.596 265 F HA 0.653 5.180 4.527 -0.001 0.000 0.311 265 F C -0.888 175.063 175.800 0.253 0.000 1.116 265 F CA -0.399 57.709 58.000 0.181 0.000 0.957 265 F CB 2.019 41.075 39.000 0.093 0.000 1.250 265 F HN 0.429 nan 8.300 nan 0.000 0.444 266 T N 4.362 118.655 114.554 -0.435 0.000 2.868 266 T HA 0.563 4.913 4.350 -0.001 0.000 0.306 266 T C -1.570 172.824 174.700 -0.510 0.000 1.224 266 T CA -0.372 61.544 62.100 -0.306 0.000 1.012 266 T CB 1.832 70.697 68.868 -0.006 0.000 1.221 266 T HN 0.755 nan 8.240 nan 0.000 0.499 267 Q N 1.417 121.074 119.800 -0.238 0.000 2.458 267 Q HA 0.414 4.754 4.340 -0.001 0.000 0.282 267 Q C -1.925 174.102 176.000 0.044 0.000 1.106 267 Q CA -2.188 53.530 55.803 -0.142 0.000 0.814 267 Q CB 2.098 30.791 28.738 -0.075 0.000 1.425 267 Q HN 0.333 nan 8.270 nan 0.000 0.437 268 P HA -0.047 nan 4.420 nan 0.000 0.231 268 P C -0.467 176.970 177.300 0.227 0.000 1.168 268 P CA 0.948 64.114 63.100 0.110 0.000 0.779 268 P CB 0.517 32.247 31.700 0.050 0.000 0.844 269 Q N -0.415 119.470 119.800 0.142 0.000 2.312 269 Q HA 0.169 4.509 4.340 -0.001 0.000 0.263 269 Q C 0.904 176.707 176.000 -0.328 0.000 0.995 269 Q CA -0.370 55.429 55.803 -0.007 0.000 0.853 269 Q CB 1.778 30.499 28.738 -0.028 0.000 1.300 269 Q HN 0.121 nan 8.270 nan 0.000 0.448 270 Q N 2.184 121.540 119.800 -0.740 0.000 2.170 270 Q HA -0.130 4.209 4.340 -0.001 0.000 0.203 270 Q C -0.022 175.644 176.000 -0.557 0.000 0.976 270 Q CA 1.297 56.319 55.803 -1.302 0.000 0.858 270 Q CB 0.438 28.602 28.738 -0.957 0.000 0.907 270 Q HN 0.443 nan 8.270 nan 0.000 0.433 271 N N 0.236 118.759 118.700 -0.295 0.000 2.279 271 N HA 0.193 4.932 4.740 -0.001 0.000 0.226 271 N C -0.792 174.659 175.510 -0.098 0.000 1.126 271 N CA 0.376 53.330 53.050 -0.161 0.000 0.846 271 N CB 0.588 39.008 38.487 -0.111 0.000 1.050 271 N HN 0.217 nan 8.380 nan 0.000 0.502 272 A N 1.321 124.086 122.820 -0.092 0.000 2.520 272 A HA 0.021 4.340 4.320 -0.001 0.000 0.235 272 A C 0.817 178.403 177.584 0.004 0.000 1.065 272 A CA -0.230 51.794 52.037 -0.021 0.000 0.764 272 A CB 0.059 19.063 19.000 0.008 0.000 1.002 272 A HN 0.472 nan 8.150 nan 0.000 0.502 273 E N 2.309 122.525 120.200 0.027 0.000 2.404 273 E HA 0.269 4.618 4.350 -0.001 0.000 0.261 273 E C -0.293 176.349 176.600 0.070 0.000 1.074 273 E CA -0.250 56.171 56.400 0.036 0.000 0.917 273 E CB 0.399 30.120 29.700 0.035 0.000 0.965 273 E HN 0.427 nan 8.360 nan 0.000 0.433 274 S N 1.414 117.148 115.700 0.056 0.000 2.573 274 S HA 0.103 4.573 4.470 -0.001 0.000 0.277 274 S C 0.161 174.815 174.600 0.090 0.000 1.346 274 S CA -0.382 57.865 58.200 0.079 0.000 1.034 274 S CB 0.364 63.590 63.200 0.042 0.000 0.879 274 S HN 0.420 nan 8.310 nan 0.000 0.528 275 R N 1.846 122.417 120.500 0.117 0.000 2.674 275 R HA 0.217 4.556 4.340 -0.001 0.000 0.270 275 R C 0.670 176.949 176.300 -0.036 0.000 1.492 275 R CA -0.209 55.914 56.100 0.038 0.000 1.624 275 R CB 0.108 30.434 30.300 0.043 0.000 1.307 275 R HN 0.601 nan 8.270 nan 0.000 0.683 276 R N 0.680 121.169 120.500 -0.019 0.000 2.127 276 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 276 R C 1.447 177.700 176.300 -0.078 0.000 1.134 276 R CA 1.912 57.988 56.100 -0.041 0.000 0.975 276 R CB 0.064 30.348 30.300 -0.026 0.000 0.865 276 R HN 0.425 nan 8.270 nan 0.000 0.447 277 D N 0.630 120.981 120.400 -0.082 0.000 2.182 277 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 277 D C 1.718 177.931 176.300 -0.144 0.000 0.986 277 D CA 1.078 55.020 54.000 -0.097 0.000 0.847 277 D CB -0.269 40.483 40.800 -0.080 0.000 0.942 277 D HN 0.092 nan 8.370 nan 0.000 0.467 278 V N 1.253 121.032 119.914 -0.224 0.000 2.343 278 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 278 V C 2.818 178.763 176.094 -0.249 0.000 1.051 278 V CA 1.190 63.290 62.300 -0.333 0.000 1.036 278 V CB -0.492 30.903 31.823 -0.713 0.000 0.654 278 V HN 0.240 nan 8.190 nan 0.000 0.451 279 L N 0.032 121.139 121.223 -0.194 0.000 2.056 279 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 279 L C 2.769 179.577 176.870 -0.104 0.000 1.078 279 L CA 1.475 56.237 54.840 -0.129 0.000 0.749 279 L CB -0.976 41.025 42.059 -0.097 0.000 0.901 279 L HN 0.348 nan 8.230 nan 0.000 0.433 280 A N -0.144 122.617 122.820 -0.098 0.000 1.902 280 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 280 A C 2.537 180.067 177.584 -0.090 0.000 1.181 280 A CA 2.182 54.169 52.037 -0.084 0.000 0.623 280 A CB -0.641 18.313 19.000 -0.077 0.000 0.818 280 A HN 0.367 nan 8.150 nan 0.000 0.443 281 S N -0.275 115.362 115.700 -0.105 0.000 2.382 281 S HA -0.008 4.462 4.470 -0.001 0.000 0.228 281 S C 2.272 176.813 174.600 -0.098 0.000 1.027 281 S CA 1.089 59.228 58.200 -0.102 0.000 0.991 281 S CB -0.419 62.712 63.200 -0.116 0.000 0.823 281 S HN 0.793 nan 8.310 nan 0.000 0.469 282 A N 1.605 124.362 122.820 -0.106 0.000 1.902 282 A HA 0.113 4.432 4.320 -0.001 0.000 0.217 282 A C 2.356 179.904 177.584 -0.061 0.000 1.181 282 A CA 1.663 53.647 52.037 -0.088 0.000 0.623 282 A CB -1.068 17.879 19.000 -0.088 0.000 0.818 282 A HN 0.509 nan 8.150 nan 0.000 0.443 283 A N -0.328 122.457 122.820 -0.058 0.000 1.902 283 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 283 A C 2.265 179.823 177.584 -0.044 0.000 1.181 283 A CA 1.744 53.758 52.037 -0.037 0.000 0.623 283 A CB -0.519 18.458 19.000 -0.037 0.000 0.818 283 A HN 0.553 nan 8.150 nan 0.000 0.443 284 R N -0.291 120.168 120.500 -0.068 0.000 2.081 284 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 284 R C 1.963 178.230 176.300 -0.056 0.000 1.131 284 R CA 1.762 57.815 56.100 -0.077 0.000 0.960 284 R CB -0.414 29.835 30.300 -0.083 0.000 0.856 284 R HN 0.554 nan 8.270 nan 0.000 0.436 285 I N 0.772 121.310 120.570 -0.052 0.000 2.127 285 I HA -0.312 3.858 4.170 -0.001 0.000 0.241 285 I C 2.248 178.354 176.117 -0.018 0.000 1.075 285 I CA 1.049 62.324 61.300 -0.042 0.000 1.334 285 I CB -0.228 37.737 38.000 -0.058 0.000 1.040 285 I HN 0.228 nan 8.210 nan 0.000 0.405 286 I N 0.889 121.454 120.570 -0.009 0.000 2.454 286 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 286 I C 2.659 178.806 176.117 0.051 0.000 1.156 286 I CA 1.440 62.751 61.300 0.019 0.000 1.433 286 I CB -1.153 36.861 38.000 0.023 0.000 1.082 286 I HN 0.208 nan 8.210 nan 0.000 0.432 287 A N -0.086 122.765 122.820 0.052 0.000 2.067 287 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 287 A C 1.120 178.758 177.584 0.090 0.000 1.156 287 A CA 0.179 52.283 52.037 0.111 0.000 0.683 287 A CB -0.432 18.571 19.000 0.005 0.000 0.808 287 A HN 0.386 nan 8.150 nan 0.000 0.455 288 E N -0.534 119.687 120.200 0.035 0.000 2.465 288 E HA 0.284 4.633 4.350 -0.001 0.000 0.260 288 E C 0.972 177.601 176.600 0.047 0.000 0.980 288 E CA 0.673 57.090 56.400 0.029 0.000 0.927 288 E CB 0.095 29.799 29.700 0.006 0.000 0.934 288 E HN 0.634 nan 8.360 nan 0.000 0.459 289 G N 3.015 111.846 108.800 0.052 0.000 2.147 289 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 289 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 289 G C 0.027 174.968 174.900 0.070 0.000 1.005 289 G CA 0.210 45.341 45.100 0.051 0.000 0.713 289 G HN 0.376 nan 8.290 nan 0.000 0.515 290 L N 0.000 121.293 121.223 0.117 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 290 L CA 0.000 54.927 54.840 0.146 0.000 0.813 290 L CB 0.000 42.165 42.059 0.176 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502