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 1h8s_1_B DATA FIRST_RESID 4 DATA SEQUENCE DIVLTQSHKF MSTSVGDRVS ITcKASQDVG TAVAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHTGVPD RFTGSGSGTD FTLTISNVQS EDLADYFcQQ YSSYPLTFGA DATA SEQUENCE GTKLELKRGX XXXXXXXXXX XXXXXXXXXV QLQEPGGELV RPGASVKLSc DATA SEQUENCE KASGYTFTSY WINWVKQRPG QGLEWIGNIY PSDSYTNYNQ KFKDKATLTV DATA SEQUENCE DKSSSTAYMQ LSSLTSEDSA VYFcARWGYW GQGTLVTVSA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.315 176.300 0.026 0.000 2.045 4 D CA 0.000 54.024 54.000 0.040 0.000 0.868 4 D CB 0.000 40.834 40.800 0.057 0.000 0.688 5 I N 2.128 122.704 120.570 0.010 0.000 2.337 5 I HA 0.308 4.479 4.170 0.001 0.000 0.291 5 I C 0.036 176.158 176.117 0.008 0.000 1.046 5 I CA -0.676 60.622 61.300 -0.003 0.000 1.324 5 I CB 1.007 38.984 38.000 -0.038 0.000 1.409 5 I HN 0.040 nan 8.210 nan 0.000 0.494 6 V N 7.913 127.841 119.914 0.023 0.000 2.439 6 V HA 0.349 4.470 4.120 0.001 0.000 0.282 6 V C 0.163 176.279 176.094 0.037 0.000 1.039 6 V CA -0.524 61.799 62.300 0.038 0.000 0.913 6 V CB 1.549 33.398 31.823 0.043 0.000 0.983 6 V HN 0.475 nan 8.190 nan 0.000 0.460 7 L N 4.378 125.627 121.223 0.044 0.000 2.287 7 L HA 0.520 4.861 4.340 0.001 0.000 0.287 7 L C 0.062 176.975 176.870 0.072 0.000 1.022 7 L CA -0.125 54.744 54.840 0.049 0.000 0.814 7 L CB 1.830 43.902 42.059 0.022 0.000 1.217 7 L HN 0.567 nan 8.230 nan 0.000 0.420 8 T N 2.815 117.414 114.554 0.075 0.000 2.772 8 T HA 0.299 4.650 4.350 0.001 0.000 0.288 8 T C -0.352 174.400 174.700 0.086 0.000 0.994 8 T CA -0.429 61.714 62.100 0.072 0.000 0.951 8 T CB 1.106 70.003 68.868 0.049 0.000 0.933 8 T HN 0.469 nan 8.240 nan 0.000 0.447 9 Q N 1.948 121.809 119.800 0.100 0.000 2.368 9 Q HA 0.254 4.595 4.340 0.001 0.000 0.256 9 Q C 1.345 177.374 176.000 0.048 0.000 0.980 9 Q CA -0.499 55.377 55.803 0.123 0.000 0.887 9 Q CB 1.207 30.061 28.738 0.193 0.000 1.221 9 Q HN 0.889 nan 8.270 nan 0.000 0.458 10 S N 2.306 117.983 115.700 -0.037 0.000 2.359 10 S HA -0.150 4.320 4.470 0.001 0.000 0.223 10 S C 0.633 175.061 174.600 -0.287 0.000 1.039 10 S CA 0.996 59.069 58.200 -0.211 0.000 1.042 10 S CB -0.123 62.848 63.200 -0.381 0.000 0.915 10 S HN 0.601 nan 8.310 nan 0.000 0.439 11 H N 1.227 120.287 119.070 -0.017 0.000 2.640 11 H HA 0.458 5.015 4.556 0.001 0.000 0.297 11 H C 0.402 175.685 175.328 -0.074 0.000 1.073 11 H CA -0.443 55.528 56.048 -0.128 0.000 1.305 11 H CB 1.548 31.184 29.762 -0.209 0.000 1.404 11 H HN 0.235 nan 8.280 nan 0.000 0.459 12 K N 2.448 122.889 120.400 0.069 0.000 2.360 12 K HA -0.011 4.310 4.320 0.001 0.000 0.201 12 K C -0.132 176.638 176.600 0.284 0.000 1.046 12 K CA 0.835 57.240 56.287 0.198 0.000 0.945 12 K CB 0.111 32.788 32.500 0.295 0.000 0.750 12 K HN 0.446 nan 8.250 nan 0.000 0.464 13 F N -2.678 117.363 119.950 0.152 0.000 2.641 13 F HA 0.564 5.092 4.527 0.001 0.000 0.308 13 F C -1.110 174.742 175.800 0.088 0.000 1.105 13 F CA -1.377 56.690 58.000 0.112 0.000 0.964 13 F CB 1.174 40.219 39.000 0.076 0.000 1.294 13 F HN -0.379 nan 8.300 nan 0.000 0.442 14 M N 3.036 122.731 119.600 0.157 0.000 2.326 14 M HA 0.451 4.932 4.480 0.001 0.000 0.292 14 M C -0.884 175.491 176.300 0.125 0.000 1.081 14 M CA -0.783 54.547 55.300 0.051 0.000 0.919 14 M CB 2.853 35.469 32.600 0.028 0.000 1.634 14 M HN 0.867 nan 8.290 nan 0.000 0.451 15 S N 1.516 117.272 115.700 0.093 0.000 2.578 15 S HA 0.833 5.304 4.470 0.001 0.000 0.283 15 S C -0.383 174.244 174.600 0.044 0.000 1.195 15 S CA -0.378 57.874 58.200 0.087 0.000 1.050 15 S CB 2.262 65.515 63.200 0.087 0.000 1.012 15 S HN 0.819 nan 8.310 nan 0.000 0.511 16 T N 0.535 115.114 114.554 0.042 0.000 2.648 16 T HA 0.648 4.998 4.350 0.001 0.000 0.304 16 T C -1.623 173.089 174.700 0.020 0.000 1.312 16 T CA -0.555 61.559 62.100 0.023 0.000 1.023 16 T CB 1.145 70.026 68.868 0.022 0.000 1.612 16 T HN 0.775 nan 8.240 nan 0.000 0.487 17 S N 0.570 116.275 115.700 0.009 0.000 2.548 17 S HA 0.544 5.015 4.470 0.001 0.000 0.276 17 S C -0.776 173.824 174.600 -0.001 0.000 1.129 17 S CA -0.621 57.582 58.200 0.006 0.000 0.931 17 S CB 1.720 64.921 63.200 0.002 0.000 1.068 17 S HN 0.714 nan 8.310 nan 0.000 0.480 18 V N 2.885 122.800 119.914 0.001 0.000 2.625 18 V HA 0.267 4.387 4.120 0.001 0.000 0.305 18 V C 1.569 177.653 176.094 -0.016 0.000 1.055 18 V CA 2.059 64.355 62.300 -0.006 0.000 1.209 18 V CB -0.245 31.576 31.823 -0.002 0.000 0.877 18 V HN 1.380 nan 8.190 nan 0.000 0.489 19 G N 3.645 112.429 108.800 -0.028 0.000 2.279 19 G HA2 -0.182 3.779 3.960 0.001 0.000 0.223 19 G HA3 -0.182 3.779 3.960 0.001 0.000 0.223 19 G C 0.058 174.934 174.900 -0.040 0.000 1.015 19 G CA 0.066 45.145 45.100 -0.034 0.000 0.621 19 G HN 0.643 nan 8.290 nan 0.000 0.506 20 D N 0.456 120.836 120.400 -0.035 0.000 2.377 20 D HA 0.471 5.112 4.640 0.001 0.000 0.245 20 D C 0.693 176.960 176.300 -0.054 0.000 1.196 20 D CA -0.068 53.910 54.000 -0.038 0.000 0.962 20 D CB 0.876 41.660 40.800 -0.026 0.000 1.127 20 D HN 0.472 nan 8.370 nan 0.000 0.471 21 R N 0.305 120.771 120.500 -0.056 0.000 2.460 21 R HA 0.528 4.869 4.340 0.001 0.000 0.303 21 R C -1.333 174.926 176.300 -0.068 0.000 0.968 21 R CA -0.571 55.485 56.100 -0.074 0.000 0.889 21 R CB 0.902 31.160 30.300 -0.069 0.000 1.123 21 R HN 0.159 nan 8.270 nan 0.000 0.455 22 V N 2.036 121.898 119.914 -0.088 0.000 3.001 22 V HA 0.494 4.615 4.120 0.001 0.000 0.314 22 V C -0.757 175.273 176.094 -0.106 0.000 1.099 22 V CA -0.786 61.467 62.300 -0.079 0.000 0.989 22 V CB 2.523 34.307 31.823 -0.064 0.000 1.040 22 V HN 0.840 nan 8.190 nan 0.000 0.434 23 S N 3.047 118.698 115.700 -0.081 0.000 2.707 23 S HA 0.651 5.122 4.470 0.001 0.000 0.303 23 S C -0.743 173.821 174.600 -0.060 0.000 1.132 23 S CA -0.331 57.814 58.200 -0.092 0.000 1.046 23 S CB 0.943 64.111 63.200 -0.052 0.000 1.004 23 S HN 0.502 nan 8.310 nan 0.000 0.483 24 I N 3.611 124.109 120.570 -0.121 0.000 2.339 24 I HA 0.343 4.514 4.170 0.001 0.000 0.290 24 I C 0.688 176.855 176.117 0.083 0.000 0.994 24 I CA -0.493 60.800 61.300 -0.012 0.000 1.191 24 I CB 1.669 39.645 38.000 -0.039 0.000 1.343 24 I HN 0.558 nan 8.210 nan 0.000 0.458 25 T N 2.304 116.977 114.554 0.198 0.000 2.943 25 T HA 0.535 4.885 4.350 0.001 0.000 0.284 25 T C -0.535 174.400 174.700 0.391 0.000 1.015 25 T CA -0.721 61.552 62.100 0.290 0.000 1.042 25 T CB 1.940 70.905 68.868 0.162 0.000 1.055 25 T HN 0.710 nan 8.240 nan 0.000 0.500 26 c N 2.829 121.679 118.600 0.416 0.000 2.516 26 c HA 0.721 5.292 4.570 0.001 0.000 0.338 26 c C -0.787 173.466 174.090 0.271 0.000 1.132 26 c CA -0.728 55.779 56.329 0.296 0.000 1.310 26 c CB 0.165 42.770 42.510 0.159 0.000 1.898 26 c HN 1.190 nan 8.230 nan 0.000 0.452 27 K N 4.527 125.033 120.400 0.176 0.000 2.292 27 K HA 0.778 5.098 4.320 0.001 0.000 0.257 27 K C -0.216 176.464 176.600 0.134 0.000 0.940 27 K CA -0.168 56.206 56.287 0.145 0.000 0.811 27 K CB 1.674 34.217 32.500 0.072 0.000 1.120 27 K HN 0.905 nan 8.250 nan 0.000 0.428 28 A N 1.847 124.768 122.820 0.169 0.000 2.293 28 A HA 0.255 4.575 4.320 0.001 0.000 0.302 28 A C 0.815 178.442 177.584 0.071 0.000 1.119 28 A CA -0.339 51.770 52.037 0.120 0.000 0.823 28 A CB 0.909 20.010 19.000 0.169 0.000 1.097 28 A HN 0.891 nan 8.150 nan 0.000 0.491 29 S N 0.631 116.359 115.700 0.047 0.000 2.522 29 S HA 0.078 4.548 4.470 0.001 0.000 0.227 29 S C 0.528 175.143 174.600 0.025 0.000 0.986 29 S CA 0.539 58.758 58.200 0.031 0.000 0.929 29 S CB -0.214 63.002 63.200 0.027 0.000 0.769 29 S HN 0.736 nan 8.310 nan 0.000 0.529 30 Q N 0.417 120.234 119.800 0.030 0.000 2.495 30 Q HA 0.429 4.769 4.340 0.001 0.000 0.287 30 Q C -1.867 174.156 176.000 0.038 0.000 1.078 30 Q CA -0.930 54.886 55.803 0.021 0.000 0.793 30 Q CB 1.222 29.965 28.738 0.008 0.000 1.459 30 Q HN 0.248 nan 8.270 nan 0.000 0.422 31 D N 0.293 120.710 120.400 0.028 0.000 2.383 31 D HA 0.133 4.773 4.640 0.001 0.000 0.252 31 D C 0.332 176.662 176.300 0.049 0.000 1.166 31 D CA -0.088 53.939 54.000 0.044 0.000 0.879 31 D CB 0.993 41.805 40.800 0.020 0.000 1.164 31 D HN 0.366 nan 8.370 nan 0.000 0.462 32 V N 1.760 121.740 119.914 0.108 0.000 3.276 32 V HA 0.532 4.652 4.120 0.001 0.000 0.319 32 V C 1.322 177.455 176.094 0.065 0.000 1.427 32 V CA 0.297 62.617 62.300 0.033 0.000 1.102 32 V CB -0.429 31.352 31.823 -0.070 0.000 1.020 32 V HN 0.829 nan 8.190 nan 0.000 0.456 33 G N 2.565 111.447 108.800 0.137 0.000 2.596 33 G HA2 -0.371 3.590 3.960 0.001 0.000 0.304 33 G HA3 -0.371 3.590 3.960 0.001 0.000 0.304 33 G C 0.786 175.836 174.900 0.251 0.000 1.189 33 G CA 1.518 46.700 45.100 0.137 0.000 0.986 33 G HN 1.472 nan 8.290 nan 0.000 0.548 34 T N -2.039 112.644 114.554 0.215 0.000 3.145 34 T HA 0.677 5.027 4.350 0.001 0.000 0.281 34 T C 0.758 175.612 174.700 0.257 0.000 1.003 34 T CA 1.255 63.530 62.100 0.292 0.000 0.901 34 T CB 0.840 69.883 68.868 0.292 0.000 1.112 34 T HN 1.905 nan 8.240 nan 0.000 0.535 35 A N 1.669 124.494 122.820 0.007 0.000 2.915 35 A HA 0.637 4.957 4.320 0.001 0.000 0.292 35 A C -0.193 176.728 177.584 -1.105 0.000 1.632 35 A CA -0.311 51.278 52.037 -0.747 0.000 1.337 35 A CB -0.552 17.971 19.000 -0.796 0.000 1.111 35 A HN 0.415 nan 8.150 nan 0.000 0.569 36 V N 0.917 120.339 119.914 -0.819 0.000 2.932 36 V HA 0.751 4.872 4.120 0.001 0.000 0.307 36 V C 0.001 175.947 176.094 -0.246 0.000 1.147 36 V CA -0.186 61.694 62.300 -0.701 0.000 0.951 36 V CB 1.964 33.150 31.823 -1.062 0.000 1.031 36 V HN 1.054 nan 8.190 nan 0.000 0.426 37 A N 3.219 125.948 122.820 -0.151 0.000 2.413 37 A HA 0.931 5.252 4.320 0.001 0.000 0.307 37 A C -1.940 175.440 177.584 -0.340 0.000 1.087 37 A CA -0.543 51.490 52.037 -0.007 0.000 0.750 37 A CB 1.331 20.518 19.000 0.312 0.000 1.296 37 A HN 0.791 nan 8.150 nan 0.000 0.423 38 W N 0.395 121.505 121.300 -0.316 0.000 2.587 38 W HA 0.666 5.327 4.660 0.001 0.000 0.324 38 W C -1.095 174.964 176.519 -0.766 0.000 1.040 38 W CA 0.058 57.193 57.345 -0.350 0.000 1.222 38 W CB 1.604 30.949 29.460 -0.192 0.000 1.381 38 W HN 0.638 nan 8.180 nan 0.000 0.483 39 Y N 1.083 121.190 120.300 -0.321 0.000 2.562 39 Y HA 0.436 4.986 4.550 0.001 0.000 0.343 39 Y C -0.042 175.511 175.900 -0.579 0.000 1.025 39 Y CA -1.302 56.394 58.100 -0.674 0.000 1.082 39 Y CB 2.128 39.786 38.460 -1.336 0.000 1.264 39 Y HN 0.275 nan 8.280 nan 0.000 0.478 40 Q N 2.159 121.751 119.800 -0.346 0.000 2.353 40 Q HA 0.436 4.776 4.340 0.001 0.000 0.268 40 Q C -1.759 174.029 176.000 -0.353 0.000 1.045 40 Q CA -0.857 54.715 55.803 -0.385 0.000 0.811 40 Q CB 2.311 30.860 28.738 -0.316 0.000 1.305 40 Q HN 0.823 nan 8.270 nan 0.000 0.447 41 Q N 3.087 122.694 119.800 -0.320 0.000 2.285 41 Q HA 0.407 4.748 4.340 0.001 0.000 0.269 41 Q C -1.714 174.175 176.000 -0.186 0.000 1.030 41 Q CA -0.526 55.148 55.803 -0.215 0.000 0.788 41 Q CB 1.904 30.581 28.738 -0.101 0.000 1.266 41 Q HN 0.533 nan 8.270 nan 0.000 0.438 42 K N 3.638 123.949 120.400 -0.148 0.000 2.207 42 K HA 0.490 4.811 4.320 0.001 0.000 0.255 42 K C -2.534 174.028 176.600 -0.064 0.000 0.941 42 K CA -2.152 54.075 56.287 -0.100 0.000 0.825 42 K CB 1.530 33.980 32.500 -0.083 0.000 1.119 42 K HN 0.400 nan 8.250 nan 0.000 0.430 43 P HA -0.115 nan 4.420 nan 0.000 0.256 43 P C 0.652 177.946 177.300 -0.011 0.000 1.173 43 P CA 1.114 64.200 63.100 -0.023 0.000 0.768 43 P CB 0.187 31.875 31.700 -0.020 0.000 0.758 44 G N 2.319 111.121 108.800 0.003 0.000 2.253 44 G HA2 -0.251 3.709 3.960 0.001 0.000 0.251 44 G HA3 -0.251 3.709 3.960 0.001 0.000 0.251 44 G C 0.207 175.127 174.900 0.033 0.000 0.998 44 G CA -0.151 44.958 45.100 0.015 0.000 0.621 44 G HN 0.569 nan 8.290 nan 0.000 0.524 45 Q N 0.550 120.357 119.800 0.011 0.000 2.185 45 Q HA 0.607 4.947 4.340 0.001 0.000 0.225 45 Q C 0.583 176.584 176.000 0.001 0.000 0.983 45 Q CA 0.075 55.877 55.803 -0.001 0.000 0.950 45 Q CB 1.254 29.962 28.738 -0.050 0.000 1.176 45 Q HN 0.623 nan 8.270 nan 0.000 0.510 46 S N -0.280 115.387 115.700 -0.056 0.000 2.654 46 S HA 0.555 5.025 4.470 0.001 0.000 0.283 46 S C -2.552 171.770 174.600 -0.464 0.000 1.180 46 S CA -1.554 56.507 58.200 -0.231 0.000 1.021 46 S CB 1.039 64.184 63.200 -0.092 0.000 1.018 46 S HN 0.239 nan 8.310 nan 0.000 0.532 47 P HA 0.229 nan 4.420 nan 0.000 0.269 47 P C -0.826 176.044 177.300 -0.717 0.000 1.209 47 P CA -0.212 62.346 63.100 -0.902 0.000 0.776 47 P CB 0.341 31.106 31.700 -1.557 0.000 0.876 48 K N 2.154 122.304 120.400 -0.417 0.000 2.426 48 K HA 0.340 4.660 4.320 0.001 0.000 0.254 48 K C -0.730 175.737 176.600 -0.222 0.000 0.936 48 K CA -1.134 54.988 56.287 -0.275 0.000 0.801 48 K CB 1.952 34.316 32.500 -0.227 0.000 1.139 48 K HN 0.303 nan 8.250 nan 0.000 0.424 49 L N 4.085 125.143 121.223 -0.275 0.000 2.455 49 L HA 0.033 4.373 4.340 0.001 0.000 0.272 49 L C 0.509 177.125 176.870 -0.424 0.000 1.174 49 L CA 0.685 55.188 54.840 -0.561 0.000 0.869 49 L CB 0.133 41.670 42.059 -0.870 0.000 1.130 49 L HN 0.725 nan 8.230 nan 0.000 0.474 50 L N 5.205 126.199 121.223 -0.382 0.000 2.515 50 L HA 0.372 4.713 4.340 0.001 0.000 0.202 50 L C 0.131 177.009 176.870 0.013 0.000 1.056 50 L CA 0.117 54.841 54.840 -0.193 0.000 0.847 50 L CB 0.126 41.995 42.059 -0.317 0.000 1.131 50 L HN 0.454 nan 8.230 nan 0.000 0.484 51 I N -0.866 119.725 120.570 0.035 0.000 2.722 51 I HA 0.291 4.462 4.170 0.001 0.000 0.295 51 I C -1.406 174.912 176.117 0.334 0.000 1.161 51 I CA -0.879 60.566 61.300 0.241 0.000 1.032 51 I CB 2.450 40.606 38.000 0.260 0.000 1.244 51 I HN -0.023 nan 8.210 nan 0.000 0.421 52 Y N 0.458 120.878 120.300 0.200 0.000 2.605 52 Y HA 0.541 5.091 4.550 0.001 0.000 0.343 52 Y C -0.506 175.579 175.900 0.308 0.000 1.036 52 Y CA -1.584 56.668 58.100 0.255 0.000 1.065 52 Y CB 0.877 39.571 38.460 0.391 0.000 1.288 52 Y HN 0.706 nan 8.280 nan 0.000 0.481 53 W N 1.556 123.064 121.300 0.348 0.000 4.551 53 W HA -0.276 4.385 4.660 0.001 0.000 0.343 53 W C 1.236 177.796 176.519 0.067 0.000 1.269 53 W CA 1.267 58.691 57.345 0.131 0.000 0.799 53 W CB -1.383 28.087 29.460 0.016 0.000 2.352 53 W HN 1.310 nan 8.180 nan 0.000 1.462 54 A N -2.480 120.506 122.820 0.277 0.000 3.275 54 A HA -0.477 3.844 4.320 0.001 0.000 0.241 54 A C 1.577 179.336 177.584 0.291 0.000 0.607 54 A CA 3.139 55.349 52.037 0.288 0.000 1.181 54 A CB -2.118 17.085 19.000 0.339 0.000 1.304 54 A HN 1.268 nan 8.150 nan 0.000 0.682 55 S N -2.623 113.203 115.700 0.209 0.000 2.604 55 S HA 0.364 4.835 4.470 0.001 0.000 0.235 55 S C 0.484 175.129 174.600 0.075 0.000 1.043 55 S CA 0.985 59.268 58.200 0.139 0.000 0.997 55 S CB -0.000 63.264 63.200 0.108 0.000 0.956 55 S HN 0.888 nan 8.310 nan 0.000 0.535 56 T N 3.853 118.416 114.554 0.015 0.000 2.752 56 T HA 0.297 4.648 4.350 0.001 0.000 0.295 56 T C -0.071 174.610 174.700 -0.032 0.000 0.923 56 T CA -0.168 61.859 62.100 -0.121 0.000 1.112 56 T CB 0.508 69.095 68.868 -0.468 0.000 0.884 56 T HN 0.414 nan 8.240 nan 0.000 0.525 57 R N 3.066 123.611 120.500 0.075 0.000 2.438 57 R HA 0.150 4.491 4.340 0.001 0.000 0.287 57 R C 0.498 176.986 176.300 0.313 0.000 1.077 57 R CA -0.519 55.688 56.100 0.179 0.000 1.034 57 R CB 0.445 30.828 30.300 0.137 0.000 0.993 57 R HN 0.738 nan 8.270 nan 0.000 0.459 58 H N 1.920 121.151 119.070 0.269 0.000 2.548 58 H HA 0.096 4.653 4.556 0.001 0.000 0.366 58 H C -0.538 174.875 175.328 0.142 0.000 1.433 58 H CA -0.162 56.047 56.048 0.268 0.000 1.443 58 H CB 1.072 30.882 29.762 0.081 0.000 1.594 58 H HN 0.559 nan 8.280 nan 0.000 0.608 59 T N 0.634 114.681 114.554 -0.844 0.000 2.817 59 T HA 0.219 4.570 4.350 0.001 0.000 0.295 59 T C 0.954 175.544 174.700 -0.183 0.000 0.958 59 T CA 0.931 62.745 62.100 -0.476 0.000 1.157 59 T CB 0.041 68.573 68.868 -0.561 0.000 0.898 59 T HN 0.809 nan 8.240 nan 0.000 0.536 60 G N 2.694 111.466 108.800 -0.047 0.000 2.176 60 G HA2 -0.231 3.729 3.960 0.001 0.000 0.253 60 G HA3 -0.231 3.729 3.960 0.001 0.000 0.253 60 G C 0.190 175.132 174.900 0.071 0.000 0.979 60 G CA -0.135 44.977 45.100 0.020 0.000 0.641 60 G HN 0.744 nan 8.290 nan 0.000 0.530 61 V N 3.467 123.439 119.914 0.098 0.000 2.461 61 V HA 0.442 4.562 4.120 0.001 0.000 0.275 61 V C -0.942 175.262 176.094 0.184 0.000 1.047 61 V CA -1.322 61.077 62.300 0.165 0.000 0.955 61 V CB 1.330 33.258 31.823 0.175 0.000 0.988 61 V HN 0.261 nan 8.190 nan 0.000 0.471 62 P HA 0.056 nan 4.420 nan 0.000 0.269 62 P C 0.032 177.383 177.300 0.085 0.000 1.215 62 P CA -0.144 63.024 63.100 0.114 0.000 0.780 62 P CB 0.614 32.358 31.700 0.073 0.000 0.898 63 D N 1.608 122.016 120.400 0.014 0.000 2.379 63 D HA -0.102 4.538 4.640 0.001 0.000 0.243 63 D C 1.306 177.552 176.300 -0.089 0.000 1.088 63 D CA 0.554 54.549 54.000 -0.008 0.000 0.925 63 D CB -0.315 40.478 40.800 -0.011 0.000 0.888 63 D HN 0.290 nan 8.370 nan 0.000 0.529 64 R N -0.714 119.655 120.500 -0.218 0.000 2.073 64 R HA 0.065 4.406 4.340 0.001 0.000 0.229 64 R C 0.230 176.264 176.300 -0.444 0.000 1.120 64 R CA 0.489 56.344 56.100 -0.408 0.000 0.967 64 R CB -0.129 29.767 30.300 -0.673 0.000 0.862 64 R HN 0.152 nan 8.270 nan 0.000 0.436 65 F N 0.695 120.588 119.950 -0.094 0.000 2.456 65 F HA 0.171 4.699 4.527 0.001 0.000 0.358 65 F C 0.206 175.934 175.800 -0.121 0.000 1.095 65 F CA 0.233 58.143 58.000 -0.149 0.000 1.216 65 F CB 1.179 40.096 39.000 -0.138 0.000 1.125 65 F HN -0.234 nan 8.300 nan 0.000 0.549 66 T N 2.176 116.726 114.554 -0.005 0.000 3.011 66 T HA 0.540 4.891 4.350 0.001 0.000 0.303 66 T C 0.003 174.663 174.700 -0.068 0.000 0.997 66 T CA -0.922 61.167 62.100 -0.019 0.000 1.007 66 T CB 1.437 70.284 68.868 -0.035 0.000 1.017 66 T HN 0.856 nan 8.240 nan 0.000 0.443 67 G N 1.786 110.582 108.800 -0.006 0.000 2.367 67 G HA2 0.634 4.594 3.960 0.001 0.000 0.314 67 G HA3 0.634 4.594 3.960 0.001 0.000 0.314 67 G C -0.326 174.649 174.900 0.126 0.000 1.130 67 G CA -0.535 44.589 45.100 0.039 0.000 0.864 67 G HN 0.851 nan 8.290 nan 0.000 0.486 68 S N 0.086 115.890 115.700 0.173 0.000 2.627 68 S HA 0.951 5.421 4.470 0.001 0.000 0.283 68 S C -0.028 174.709 174.600 0.227 0.000 1.127 68 S CA 0.040 58.335 58.200 0.159 0.000 0.863 68 S CB 1.864 65.105 63.200 0.068 0.000 1.121 68 S HN 2.548 nan 8.310 nan 0.000 0.479 69 G N 0.141 109.025 108.800 0.139 0.000 2.555 69 G HA2 0.443 4.404 3.960 0.001 0.000 0.686 69 G HA3 0.443 4.404 3.960 0.001 0.000 0.686 69 G C -0.571 174.374 174.900 0.074 0.000 1.275 69 G CA -0.032 45.077 45.100 0.014 0.000 0.871 69 G HN 2.512 nan 8.290 nan 0.000 0.603 70 S N -0.934 114.641 115.700 -0.209 0.000 2.606 70 S HA 0.893 5.364 4.470 0.001 0.000 0.290 70 S C 0.699 175.188 174.600 -0.186 0.000 1.103 70 S CA 0.792 59.009 58.200 0.029 0.000 0.870 70 S CB 1.287 64.549 63.200 0.103 0.000 1.077 70 S HN 3.210 nan 8.310 nan 0.000 0.448 71 G N 2.164 110.968 108.800 0.006 0.000 3.405 71 G HA2 -0.136 3.824 3.960 0.001 0.000 0.246 71 G HA3 -0.136 3.824 3.960 0.001 0.000 0.246 71 G C 0.747 175.636 174.900 -0.018 0.000 1.852 71 G CA 0.970 46.051 45.100 -0.032 0.000 1.510 71 G HN 2.193 nan 8.290 nan 0.000 0.570 72 T N -2.547 111.848 114.554 -0.266 0.000 3.098 72 T HA 0.362 4.713 4.350 0.001 0.000 0.256 72 T C -0.079 174.423 174.700 -0.329 0.000 0.921 72 T CA 1.068 63.099 62.100 -0.115 0.000 0.916 72 T CB 0.787 69.631 68.868 -0.040 0.000 1.246 72 T HN 0.342 nan 8.240 nan 0.000 0.511 73 D N 1.692 121.770 120.400 -0.537 0.000 2.347 73 D HA 0.579 5.219 4.640 0.001 0.000 0.235 73 D C -1.346 174.574 176.300 -0.634 0.000 1.149 73 D CA -0.146 53.623 54.000 -0.386 0.000 0.850 73 D CB 0.379 41.059 40.800 -0.199 0.000 1.061 73 D HN 0.287 nan 8.370 nan 0.000 0.487 74 F N 0.779 120.805 119.950 0.127 0.000 2.508 74 F HA 0.511 5.038 4.527 0.001 0.000 0.325 74 F C 0.693 176.706 175.800 0.355 0.000 1.090 74 F CA -0.722 57.413 58.000 0.225 0.000 0.945 74 F CB 1.998 41.118 39.000 0.200 0.000 1.156 74 F HN -0.061 nan 8.300 nan 0.000 0.463 75 T N 4.071 118.903 114.554 0.463 0.000 2.876 75 T HA 0.498 4.849 4.350 0.001 0.000 0.289 75 T C -1.268 173.396 174.700 -0.060 0.000 1.014 75 T CA -0.627 61.613 62.100 0.233 0.000 0.986 75 T CB 1.693 70.605 68.868 0.073 0.000 1.021 75 T HN 0.476 nan 8.240 nan 0.000 0.458 76 L N 2.903 123.807 121.223 -0.532 0.000 2.319 76 L HA 0.565 4.905 4.340 0.001 0.000 0.281 76 L C -0.672 175.898 176.870 -0.500 0.000 1.005 76 L CA -0.364 53.889 54.840 -0.979 0.000 0.828 76 L CB 1.340 42.237 42.059 -1.937 0.000 1.227 76 L HN 0.673 nan 8.230 nan 0.000 0.415 77 T N 5.760 120.115 114.554 -0.331 0.000 2.888 77 T HA 0.616 4.967 4.350 0.001 0.000 0.284 77 T C -0.233 174.333 174.700 -0.223 0.000 1.017 77 T CA -0.310 61.655 62.100 -0.225 0.000 1.022 77 T CB 1.735 70.515 68.868 -0.146 0.000 1.013 77 T HN 0.400 nan 8.240 nan 0.000 0.465 78 I N 2.009 122.443 120.570 -0.227 0.000 2.468 78 I HA 0.322 4.492 4.170 0.001 0.000 0.284 78 I C -0.010 175.963 176.117 -0.241 0.000 1.038 78 I CA -0.649 60.475 61.300 -0.295 0.000 1.083 78 I CB 1.901 39.732 38.000 -0.282 0.000 1.223 78 I HN 0.478 nan 8.210 nan 0.000 0.443 79 S N 4.472 120.018 115.700 -0.257 0.000 2.616 79 S HA 0.258 4.728 4.470 0.001 0.000 0.277 79 S C 0.705 175.196 174.600 -0.182 0.000 1.234 79 S CA -0.377 57.715 58.200 -0.181 0.000 1.028 79 S CB 0.908 64.019 63.200 -0.149 0.000 0.988 79 S HN 0.806 nan 8.310 nan 0.000 0.522 80 N N 1.590 120.216 118.700 -0.124 0.000 2.686 80 N HA -0.164 4.577 4.740 0.001 0.000 0.261 80 N C -0.361 175.082 175.510 -0.112 0.000 1.001 80 N CA 0.066 53.055 53.050 -0.102 0.000 0.764 80 N CB -0.911 37.520 38.487 -0.092 0.000 0.898 80 N HN 0.390 nan 8.380 nan 0.000 0.544 81 V N 1.354 121.207 119.914 -0.102 0.000 2.953 81 V HA -0.116 4.004 4.120 0.001 0.000 0.304 81 V C 0.954 177.022 176.094 -0.043 0.000 1.138 81 V CA 0.834 63.087 62.300 -0.078 0.000 1.266 81 V CB 0.938 32.740 31.823 -0.034 0.000 0.923 81 V HN 0.375 nan 8.190 nan 0.000 0.505 82 Q N 1.898 121.687 119.800 -0.019 0.000 2.496 82 Q HA 0.444 4.785 4.340 0.001 0.000 0.286 82 Q C 1.080 177.100 176.000 0.032 0.000 1.103 82 Q CA -0.674 55.130 55.803 0.001 0.000 0.813 82 Q CB 1.844 30.579 28.738 -0.005 0.000 1.444 82 Q HN 0.674 nan 8.270 nan 0.000 0.443 83 S N 1.178 116.895 115.700 0.028 0.000 2.383 83 S HA -0.165 4.305 4.470 0.001 0.000 0.229 83 S C 1.266 175.897 174.600 0.050 0.000 1.030 83 S CA 1.638 59.859 58.200 0.036 0.000 1.002 83 S CB 0.025 63.240 63.200 0.024 0.000 0.829 83 S HN 0.612 nan 8.310 nan 0.000 0.467 84 E N 1.148 121.381 120.200 0.055 0.000 2.478 84 E HA -0.108 4.243 4.350 0.001 0.000 0.198 84 E C 0.091 176.762 176.600 0.118 0.000 1.046 84 E CA 0.725 57.166 56.400 0.069 0.000 0.870 84 E CB -0.257 29.483 29.700 0.066 0.000 0.818 84 E HN 0.358 nan 8.360 nan 0.000 0.527 85 D N 0.941 121.431 120.400 0.150 0.000 2.348 85 D HA 0.112 4.752 4.640 0.001 0.000 0.211 85 D C 0.450 176.912 176.300 0.270 0.000 0.998 85 D CA 0.136 54.303 54.000 0.278 0.000 0.873 85 D CB 0.127 41.067 40.800 0.234 0.000 0.925 85 D HN 0.208 nan 8.370 nan 0.000 0.524 86 L N 1.138 122.452 121.223 0.153 0.000 2.485 86 L HA 0.406 4.747 4.340 0.001 0.000 0.279 86 L C 0.463 177.343 176.870 0.017 0.000 1.124 86 L CA -0.186 54.721 54.840 0.111 0.000 0.888 86 L CB 0.122 42.225 42.059 0.074 0.000 1.217 86 L HN -0.086 nan 8.230 nan 0.000 0.464 87 A N 2.859 125.653 122.820 -0.043 0.000 2.483 87 A HA 0.472 4.793 4.320 0.001 0.000 0.306 87 A C -1.749 175.616 177.584 -0.366 0.000 1.137 87 A CA -0.765 51.129 52.037 -0.238 0.000 0.626 87 A CB 0.774 19.552 19.000 -0.370 0.000 1.352 87 A HN 0.457 nan 8.150 nan 0.000 0.508 88 D N -0.241 119.937 120.400 -0.370 0.000 2.256 88 D HA 0.608 5.249 4.640 0.001 0.000 0.250 88 D C -1.582 174.468 176.300 -0.417 0.000 1.093 88 D CA 1.028 54.903 54.000 -0.210 0.000 0.882 88 D CB 0.481 41.260 40.800 -0.035 0.000 1.185 88 D HN 0.299 nan 8.370 nan 0.000 0.437 89 Y N 2.618 123.027 120.300 0.181 0.000 2.346 89 Y HA 0.434 4.985 4.550 0.001 0.000 0.332 89 Y C -0.634 175.487 175.900 0.368 0.000 0.985 89 Y CA -1.181 57.021 58.100 0.169 0.000 1.112 89 Y CB 0.867 39.409 38.460 0.138 0.000 1.170 89 Y HN 0.225 nan 8.280 nan 0.000 0.447 90 F N 1.095 121.307 119.950 0.436 0.000 2.588 90 F HA 0.847 5.374 4.527 0.001 0.000 0.310 90 F C -0.540 175.411 175.800 0.251 0.000 1.082 90 F CA -1.827 56.368 58.000 0.324 0.000 0.929 90 F CB 0.352 39.456 39.000 0.174 0.000 1.254 90 F HN 0.526 nan 8.300 nan 0.000 0.455 91 c N 1.038 119.673 118.600 0.059 0.000 2.328 91 c HA 0.860 5.431 4.570 0.001 0.000 0.378 91 c C -0.477 173.671 174.090 0.097 0.000 1.249 91 c CA -0.512 55.538 56.329 -0.466 0.000 2.204 91 c CB 1.356 43.205 42.510 -1.103 0.000 2.218 91 c HN 1.106 nan 8.230 nan 0.000 0.564 92 Q N 0.262 120.017 119.800 -0.075 0.000 2.418 92 Q HA 0.427 4.768 4.340 0.001 0.000 0.282 92 Q C -1.857 173.998 176.000 -0.240 0.000 1.044 92 Q CA -0.229 55.578 55.803 0.007 0.000 0.813 92 Q CB 2.106 31.080 28.738 0.393 0.000 1.428 92 Q HN 0.892 nan 8.270 nan 0.000 0.402 93 Q N 2.684 122.296 119.800 -0.315 0.000 2.310 93 Q HA 0.208 4.548 4.340 0.001 0.000 0.270 93 Q C -1.759 174.023 176.000 -0.363 0.000 1.025 93 Q CA -0.369 55.183 55.803 -0.419 0.000 0.772 93 Q CB 1.013 29.547 28.738 -0.340 0.000 1.253 93 Q HN 0.819 nan 8.270 nan 0.000 0.450 94 Y N 1.712 121.800 120.300 -0.353 0.000 2.713 94 Y HA 0.422 4.973 4.550 0.001 0.000 0.269 94 Y C 0.997 176.676 175.900 -0.370 0.000 1.106 94 Y CA -0.441 57.421 58.100 -0.397 0.000 1.174 94 Y CB 0.343 38.543 38.460 -0.433 0.000 1.186 94 Y HN 0.453 nan 8.280 nan 0.000 0.555 95 S N 0.903 116.371 115.700 -0.386 0.000 2.395 95 S HA 0.104 4.575 4.470 0.001 0.000 0.225 95 S C 0.710 175.165 174.600 -0.242 0.000 1.027 95 S CA 0.925 58.962 58.200 -0.272 0.000 0.965 95 S CB -0.226 62.839 63.200 -0.225 0.000 0.812 95 S HN 0.675 nan 8.310 nan 0.000 0.482 96 S N -1.057 114.484 115.700 -0.266 0.000 2.567 96 S HA 0.506 4.976 4.470 0.001 0.000 0.270 96 S C -1.158 173.305 174.600 -0.229 0.000 1.152 96 S CA -0.976 57.057 58.200 -0.280 0.000 0.835 96 S CB 0.379 63.482 63.200 -0.160 0.000 1.115 96 S HN 0.320 nan 8.310 nan 0.000 0.459 97 Y N 2.007 122.177 120.300 -0.218 0.000 2.397 97 Y HA 0.403 4.954 4.550 0.001 0.000 0.335 97 Y C -1.503 174.332 175.900 -0.108 0.000 1.213 97 Y CA -1.591 56.356 58.100 -0.255 0.000 1.391 97 Y CB 0.742 39.126 38.460 -0.128 0.000 1.293 97 Y HN 0.518 nan 8.280 nan 0.000 0.557 98 P HA 0.188 nan 4.420 nan 0.000 0.279 98 P C -0.934 176.191 177.300 -0.292 0.000 1.252 98 P CA -0.385 62.706 63.100 -0.014 0.000 0.811 98 P CB 1.260 33.208 31.700 0.413 0.000 1.035 99 L N 1.324 121.997 121.223 -0.917 0.000 2.439 99 L HA 0.350 4.691 4.340 0.001 0.000 0.269 99 L C 1.085 177.725 176.870 -0.383 0.000 1.179 99 L CA 0.133 54.531 54.840 -0.736 0.000 0.828 99 L CB 0.198 41.569 42.059 -1.148 0.000 1.106 99 L HN 0.548 nan 8.230 nan 0.000 0.467 100 T N -1.463 112.846 114.554 -0.408 0.000 2.903 100 T HA 0.713 5.063 4.350 0.001 0.000 0.299 100 T C -0.764 173.690 174.700 -0.411 0.000 1.093 100 T CA -0.733 61.227 62.100 -0.233 0.000 1.002 100 T CB 1.604 70.445 68.868 -0.045 0.000 1.127 100 T HN 0.179 nan 8.240 nan 0.000 0.488 101 F N 0.077 120.085 119.950 0.097 0.000 2.561 101 F HA 0.740 5.267 4.527 0.001 0.000 0.321 101 F C 1.129 176.972 175.800 0.072 0.000 1.065 101 F CA -0.931 57.131 58.000 0.103 0.000 0.934 101 F CB 1.443 40.483 39.000 0.067 0.000 1.215 101 F HN 1.007 nan 8.300 nan 0.000 0.471 102 G N -0.061 108.916 108.800 0.294 0.000 2.667 102 G HA2 0.394 4.355 3.960 0.001 0.000 0.250 102 G HA3 0.394 4.355 3.960 0.001 0.000 0.250 102 G C 0.641 175.659 174.900 0.196 0.000 1.212 102 G CA -0.107 45.115 45.100 0.204 0.000 0.874 102 G HN 0.929 nan 8.290 nan 0.000 0.561 103 A N -0.461 122.450 122.820 0.151 0.000 2.168 103 A HA 0.512 4.833 4.320 0.001 0.000 0.215 103 A C 1.523 179.180 177.584 0.121 0.000 1.152 103 A CA 1.500 53.602 52.037 0.108 0.000 0.716 103 A CB -0.851 18.209 19.000 0.100 0.000 0.794 103 A HN 2.585 nan 8.150 nan 0.000 0.465 104 G N -2.525 106.405 108.800 0.217 0.000 2.675 104 G HA2 0.168 4.128 3.960 0.001 0.000 0.686 104 G HA3 0.168 4.128 3.960 0.001 0.000 0.686 104 G C -0.548 174.511 174.900 0.265 0.000 1.215 104 G CA -0.402 44.868 45.100 0.285 0.000 0.777 104 G HN 0.761 nan 8.290 nan 0.000 0.638 105 T N 1.596 116.337 114.554 0.312 0.000 2.890 105 T HA 0.505 4.855 4.350 0.001 0.000 0.295 105 T C 0.052 174.914 174.700 0.270 0.000 0.993 105 T CA -0.675 61.594 62.100 0.282 0.000 0.979 105 T CB 1.724 70.773 68.868 0.302 0.000 0.967 105 T HN 0.714 nan 8.240 nan 0.000 0.441 106 K N 3.421 123.962 120.400 0.235 0.000 2.276 106 K HA 0.422 4.742 4.320 0.001 0.000 0.285 106 K C -0.731 176.000 176.600 0.218 0.000 1.062 106 K CA -0.763 55.636 56.287 0.188 0.000 0.918 106 K CB 0.496 33.096 32.500 0.166 0.000 1.055 106 K HN 0.361 nan 8.250 nan 0.000 0.477 107 L N 5.747 127.099 121.223 0.215 0.000 2.264 107 L HA 0.266 4.607 4.340 0.001 0.000 0.289 107 L C -0.605 176.358 176.870 0.155 0.000 1.044 107 L CA 0.411 55.384 54.840 0.222 0.000 0.807 107 L CB 0.702 42.963 42.059 0.338 0.000 1.192 107 L HN 0.783 nan 8.230 nan 0.000 0.425 108 E N 4.529 124.810 120.200 0.135 0.000 2.433 108 E HA 0.396 4.747 4.350 0.001 0.000 0.273 108 E C -1.352 175.296 176.600 0.080 0.000 0.950 108 E CA -1.107 55.350 56.400 0.096 0.000 0.796 108 E CB 1.268 31.020 29.700 0.086 0.000 1.330 108 E HN 0.300 nan 8.360 nan 0.000 0.455 109 L N 1.936 123.193 121.223 0.057 0.000 2.436 109 L HA 0.188 4.529 4.340 0.001 0.000 0.265 109 L C 0.811 177.707 176.870 0.043 0.000 1.168 109 L CA 0.086 54.952 54.840 0.044 0.000 0.815 109 L CB 0.700 42.777 42.059 0.031 0.000 1.109 109 L HN 0.729 nan 8.230 nan 0.000 0.462 110 K N 2.233 122.655 120.400 0.037 0.000 2.187 110 K HA 0.084 4.405 4.320 0.001 0.000 0.247 110 K C 1.045 177.660 176.600 0.025 0.000 1.019 110 K CA -0.383 55.925 56.287 0.036 0.000 0.893 110 K CB 0.786 33.303 32.500 0.028 0.000 1.025 110 K HN 0.521 nan 8.250 nan 0.000 0.500 111 R N -0.121 120.393 120.500 0.023 0.000 2.096 111 R HA -0.107 4.234 4.340 0.001 0.000 0.240 111 R C 0.303 176.610 176.300 0.011 0.000 1.139 111 R CA 1.867 57.975 56.100 0.014 0.000 0.952 111 R CB -0.262 30.046 30.300 0.012 0.000 0.854 111 R HN 0.863 nan 8.270 nan 0.000 0.436 134 Q N 4.038 123.839 119.800 0.000 0.000 2.421 134 Q HA 0.958 5.299 4.340 0.001 0.000 0.280 134 Q C -1.933 174.068 176.000 0.001 0.000 1.085 134 Q CA -1.143 54.661 55.803 0.001 0.000 0.807 134 Q CB 3.514 32.253 28.738 0.001 0.000 1.405 134 Q HN 0.433 nan 8.270 nan 0.000 0.419 135 L N 1.478 122.703 121.223 0.003 0.000 2.464 135 L HA 0.271 4.612 4.340 0.001 0.000 0.266 135 L C -0.613 176.259 176.870 0.004 0.000 0.965 135 L CA 0.263 55.104 54.840 0.003 0.000 0.833 135 L CB 2.087 44.148 42.059 0.004 0.000 1.296 135 L HN 0.952 nan 8.230 nan 0.000 0.405 136 Q N 2.697 122.498 119.800 0.003 0.000 2.443 136 Q HA -0.215 4.125 4.340 0.001 0.000 0.337 136 Q C -0.988 175.015 176.000 0.004 0.000 1.401 136 Q CA 1.122 56.927 55.803 0.003 0.000 0.943 136 Q CB -0.516 28.226 28.738 0.006 0.000 1.177 136 Q HN 0.710 nan 8.270 nan 0.000 0.394 137 E N 1.808 122.009 120.200 0.002 0.000 2.675 137 E HA 0.323 4.674 4.350 0.001 0.000 0.236 137 E C -2.267 174.331 176.600 -0.004 0.000 1.059 137 E CA -1.477 54.925 56.400 0.005 0.000 0.775 137 E CB 1.296 31.001 29.700 0.008 0.000 1.356 137 E HN 0.328 nan 8.360 nan 0.000 0.403 138 P HA 0.288 nan 4.420 nan 0.000 0.281 138 P C 0.253 177.546 177.300 -0.012 0.000 1.281 138 P CA -0.338 62.753 63.100 -0.014 0.000 0.811 138 P CB 1.206 32.880 31.700 -0.043 0.000 1.154 139 G N -1.691 107.109 108.800 0.000 0.000 2.508 139 G HA2 0.594 4.555 3.960 0.001 0.000 0.278 139 G HA3 0.594 4.555 3.960 0.001 0.000 0.278 139 G C -0.125 174.778 174.900 0.005 0.000 1.389 139 G CA -0.157 44.946 45.100 0.005 0.000 1.050 139 G HN 0.831 nan 8.290 nan 0.000 0.522 140 G N -1.549 107.258 108.800 0.012 0.000 2.360 140 G HA2 0.506 4.467 3.960 0.001 0.000 0.276 140 G HA3 0.506 4.467 3.960 0.001 0.000 0.276 140 G C -1.340 173.569 174.900 0.016 0.000 1.256 140 G CA 0.056 45.167 45.100 0.018 0.000 0.890 140 G HN 0.968 nan 8.290 nan 0.000 0.486 141 E N -1.020 119.190 120.200 0.017 0.000 2.416 141 E HA 0.712 5.063 4.350 0.001 0.000 0.273 141 E C -1.374 175.232 176.600 0.010 0.000 0.935 141 E CA -1.076 55.330 56.400 0.010 0.000 0.784 141 E CB 2.750 32.453 29.700 0.005 0.000 1.301 141 E HN 0.590 nan 8.360 nan 0.000 0.454 142 L N 2.584 123.810 121.223 0.005 0.000 2.313 142 L HA 0.581 4.922 4.340 0.001 0.000 0.283 142 L C -0.755 176.115 176.870 -0.000 0.000 1.013 142 L CA -0.621 54.222 54.840 0.005 0.000 0.816 142 L CB 1.125 43.186 42.059 0.003 0.000 1.236 142 L HN 0.724 nan 8.230 nan 0.000 0.419 143 V N 3.151 123.065 119.914 -0.001 0.000 3.126 143 V HA 0.680 4.801 4.120 0.001 0.000 0.314 143 V C -0.301 175.789 176.094 -0.006 0.000 1.138 143 V CA -1.220 61.075 62.300 -0.007 0.000 1.034 143 V CB 2.020 33.834 31.823 -0.015 0.000 1.075 143 V HN 0.811 nan 8.190 nan 0.000 0.442 144 R N 0.960 121.454 120.500 -0.010 0.000 2.428 144 R HA 0.562 4.902 4.340 0.001 0.000 0.294 144 R C -2.674 173.620 176.300 -0.009 0.000 1.000 144 R CA -1.800 54.294 56.100 -0.008 0.000 0.960 144 R CB 1.227 31.521 30.300 -0.010 0.000 1.076 144 R HN 0.533 nan 8.270 nan 0.000 0.475 145 P HA -0.077 nan 4.420 nan 0.000 0.264 145 P C 0.609 177.902 177.300 -0.011 0.000 1.183 145 P CA 1.208 64.304 63.100 -0.006 0.000 0.763 145 P CB 0.662 32.360 31.700 -0.003 0.000 0.807 146 G N 1.755 110.547 108.800 -0.014 0.000 2.420 146 G HA2 -0.226 3.735 3.960 0.001 0.000 0.221 146 G HA3 -0.226 3.735 3.960 0.001 0.000 0.221 146 G C 0.595 175.480 174.900 -0.026 0.000 1.117 146 G CA 0.067 45.156 45.100 -0.019 0.000 0.657 146 G HN 0.840 nan 8.290 nan 0.000 0.512 147 A N 0.410 123.214 122.820 -0.027 0.000 2.455 147 A HA 0.643 4.963 4.320 0.001 0.000 0.244 147 A C 0.978 178.535 177.584 -0.045 0.000 1.099 147 A CA 1.505 53.522 52.037 -0.035 0.000 0.786 147 A CB 0.137 19.118 19.000 -0.032 0.000 1.051 147 A HN 2.159 nan 8.150 nan 0.000 0.508 148 S N -1.313 114.353 115.700 -0.056 0.000 2.607 148 S HA 0.701 5.171 4.470 0.001 0.000 0.303 148 S C -0.733 173.815 174.600 -0.086 0.000 1.086 148 S CA -0.579 57.576 58.200 -0.075 0.000 0.995 148 S CB 1.499 64.650 63.200 -0.081 0.000 1.084 148 S HN 1.547 nan 8.310 nan 0.000 0.507 149 V N 1.007 120.854 119.914 -0.113 0.000 2.789 149 V HA 0.667 4.787 4.120 0.001 0.000 0.311 149 V C -1.154 174.848 176.094 -0.154 0.000 1.073 149 V CA -0.818 61.411 62.300 -0.120 0.000 0.921 149 V CB 2.050 33.802 31.823 -0.119 0.000 1.009 149 V HN 1.051 nan 8.190 nan 0.000 0.426 150 K N 6.486 126.808 120.400 -0.131 0.000 2.464 150 K HA 0.566 4.887 4.320 0.001 0.000 0.252 150 K C -1.027 175.542 176.600 -0.050 0.000 1.000 150 K CA -0.530 55.675 56.287 -0.137 0.000 0.951 150 K CB 0.748 33.138 32.500 -0.183 0.000 1.183 150 K HN 0.673 nan 8.250 nan 0.000 0.445 151 L N 2.581 123.758 121.223 -0.077 0.000 2.395 151 L HA 0.320 4.661 4.340 0.001 0.000 0.269 151 L C 0.606 177.627 176.870 0.252 0.000 1.133 151 L CA -0.560 54.304 54.840 0.040 0.000 0.812 151 L CB 1.285 43.319 42.059 -0.042 0.000 1.125 151 L HN 0.639 nan 8.230 nan 0.000 0.452 152 S N 0.461 116.347 115.700 0.310 0.000 2.681 152 S HA 0.588 5.058 4.470 0.001 0.000 0.299 152 S C -0.531 174.231 174.600 0.269 0.000 1.113 152 S CA -0.786 57.578 58.200 0.273 0.000 1.013 152 S CB 1.959 65.282 63.200 0.205 0.000 1.076 152 S HN 0.778 nan 8.310 nan 0.000 0.534 153 c N 2.372 121.024 118.600 0.087 0.000 3.384 153 c HA 0.526 5.097 4.570 0.001 0.000 0.294 153 c C -0.475 173.570 174.090 -0.076 0.000 1.062 153 c CA -0.617 55.725 56.329 0.022 0.000 1.325 153 c CB -1.065 41.411 42.510 -0.056 0.000 1.793 153 c HN 1.090 nan 8.230 nan 0.000 0.563 154 K N 3.305 123.650 120.400 -0.091 0.000 2.298 154 K HA 0.694 5.015 4.320 0.001 0.000 0.280 154 K C 0.075 176.593 176.600 -0.137 0.000 1.032 154 K CA 0.272 56.459 56.287 -0.166 0.000 0.958 154 K CB 0.936 33.360 32.500 -0.127 0.000 0.978 154 K HN 0.810 nan 8.250 nan 0.000 0.472 155 A N 2.530 125.190 122.820 -0.267 0.000 2.380 155 A HA 0.720 5.041 4.320 0.001 0.000 0.315 155 A C -1.087 176.315 177.584 -0.302 0.000 1.101 155 A CA -0.474 51.451 52.037 -0.186 0.000 0.771 155 A CB 1.493 20.442 19.000 -0.084 0.000 1.287 155 A HN 0.865 nan 8.150 nan 0.000 0.436 156 S N -0.904 114.673 115.700 -0.205 0.000 2.615 156 S HA 0.655 5.126 4.470 0.001 0.000 0.268 156 S C 0.370 174.915 174.600 -0.092 0.000 1.146 156 S CA 0.254 58.329 58.200 -0.209 0.000 0.818 156 S CB 0.768 63.887 63.200 -0.135 0.000 1.111 156 S HN 2.705 nan 8.310 nan 0.000 0.465 157 G N -0.010 108.744 108.800 -0.077 0.000 2.176 157 G HA2 -0.092 3.868 3.960 0.001 0.000 0.253 157 G HA3 -0.092 3.868 3.960 0.001 0.000 0.253 157 G C -0.222 174.743 174.900 0.108 0.000 0.979 157 G CA 1.136 46.242 45.100 0.011 0.000 0.641 157 G HN 2.211 nan 8.290 nan 0.000 0.530 158 Y N -2.660 117.609 120.300 -0.050 0.000 2.725 158 Y HA 0.709 5.259 4.550 0.001 0.000 0.333 158 Y C -0.076 175.865 175.900 0.068 0.000 1.242 158 Y CA -0.833 57.261 58.100 -0.010 0.000 1.059 158 Y CB 0.291 38.698 38.460 -0.088 0.000 1.306 158 Y HN 0.114 nan 8.280 nan 0.000 0.454 159 T N 3.569 118.275 114.554 0.254 0.000 2.775 159 T HA 0.074 4.424 4.350 0.001 0.000 0.287 159 T C 0.527 175.325 174.700 0.163 0.000 0.909 159 T CA -0.038 62.149 62.100 0.145 0.000 1.081 159 T CB -0.434 68.545 68.868 0.184 0.000 0.891 159 T HN 0.604 nan 8.240 nan 0.000 0.544 160 F N 4.067 123.811 119.950 -0.342 0.000 2.120 160 F HA -0.198 4.330 4.527 0.001 0.000 0.300 160 F C 2.443 178.173 175.800 -0.117 0.000 1.095 160 F CA 2.025 59.824 58.000 -0.335 0.000 1.249 160 F CB -0.650 38.140 39.000 -0.351 0.000 0.995 160 F HN 0.559 nan 8.300 nan 0.000 0.480 161 T N -3.295 111.111 114.554 -0.246 0.000 3.215 161 T HA 0.053 4.403 4.350 0.001 0.000 0.254 161 T C 1.478 175.805 174.700 -0.621 0.000 1.149 161 T CA 0.807 62.598 62.100 -0.515 0.000 1.042 161 T CB -0.397 68.293 68.868 -0.297 0.000 0.966 161 T HN 0.193 nan 8.240 nan 0.000 0.534 162 S N 0.128 115.603 115.700 -0.375 0.000 2.539 162 S HA 0.358 4.828 4.470 0.001 0.000 0.221 162 S C -0.822 173.378 174.600 -0.666 0.000 0.987 162 S CA -0.615 57.298 58.200 -0.478 0.000 0.929 162 S CB -0.008 62.930 63.200 -0.435 0.000 0.832 162 S HN 0.629 nan 8.310 nan 0.000 0.492 163 Y N -0.744 119.430 120.300 -0.210 0.000 2.457 163 Y HA 0.440 4.990 4.550 0.001 0.000 0.343 163 Y C -0.690 175.166 175.900 -0.073 0.000 0.994 163 Y CA -1.888 56.203 58.100 -0.016 0.000 1.031 163 Y CB 0.624 39.110 38.460 0.044 0.000 1.246 163 Y HN 0.119 nan 8.280 nan 0.000 0.449 164 W N 3.507 124.991 121.300 0.306 0.000 2.170 164 W HA 0.443 5.103 4.660 0.001 0.000 0.342 164 W C -0.434 176.163 176.519 0.130 0.000 1.294 164 W CA 0.116 57.608 57.345 0.244 0.000 1.246 164 W CB 0.275 29.882 29.460 0.246 0.000 1.156 164 W HN 0.227 nan 8.180 nan 0.000 0.572 165 I N 4.025 124.766 120.570 0.285 0.000 2.410 165 I HA 0.157 4.328 4.170 0.001 0.000 0.286 165 I C -0.144 176.018 176.117 0.075 0.000 1.009 165 I CA -0.847 60.509 61.300 0.093 0.000 1.111 165 I CB 0.671 38.671 38.000 0.000 0.000 1.262 165 I HN 0.368 nan 8.210 nan 0.000 0.443 166 N N 4.730 123.414 118.700 -0.027 0.000 2.495 166 N HA 0.383 5.123 4.740 0.001 0.000 0.280 166 N C -1.452 173.888 175.510 -0.284 0.000 1.168 166 N CA -0.229 52.825 53.050 0.006 0.000 0.978 166 N CB 1.510 40.071 38.487 0.124 0.000 1.191 166 N HN 0.398 nan 8.380 nan 0.000 0.497 167 W N 0.184 121.388 121.300 -0.160 0.000 2.781 167 W HA 0.483 5.143 4.660 0.001 0.000 0.333 167 W C -0.898 175.534 176.519 -0.145 0.000 1.047 167 W CA -0.573 56.696 57.345 -0.125 0.000 1.236 167 W CB 1.360 30.733 29.460 -0.145 0.000 1.394 167 W HN -0.023 nan 8.180 nan 0.000 0.466 168 V N 3.349 123.386 119.914 0.206 0.000 2.588 168 V HA 0.416 4.537 4.120 0.001 0.000 0.304 168 V C -0.384 175.817 176.094 0.179 0.000 1.042 168 V CA -1.532 60.877 62.300 0.183 0.000 0.877 168 V CB 1.798 33.735 31.823 0.189 0.000 0.996 168 V HN 0.403 nan 8.190 nan 0.000 0.425 169 K N 3.586 123.996 120.400 0.016 0.000 2.156 169 K HA 0.608 4.929 4.320 0.001 0.000 0.271 169 K C -0.720 175.797 176.600 -0.140 0.000 0.995 169 K CA -0.472 55.691 56.287 -0.206 0.000 0.890 169 K CB 1.379 33.769 32.500 -0.183 0.000 1.073 169 K HN 0.775 nan 8.250 nan 0.000 0.454 170 Q N 3.915 123.578 119.800 -0.229 0.000 2.292 170 Q HA 0.304 4.645 4.340 0.001 0.000 0.270 170 Q C -1.398 174.507 176.000 -0.158 0.000 1.024 170 Q CA -0.757 54.970 55.803 -0.126 0.000 0.768 170 Q CB 1.528 30.279 28.738 0.021 0.000 1.250 170 Q HN 0.569 nan 8.270 nan 0.000 0.447 171 R N 3.535 123.977 120.500 -0.096 0.000 2.664 171 R HA 0.332 4.672 4.340 0.001 0.000 0.286 171 R C -1.843 174.430 176.300 -0.044 0.000 0.967 171 R CA -1.939 54.121 56.100 -0.067 0.000 0.933 171 R CB 1.235 31.518 30.300 -0.028 0.000 1.146 171 R HN 0.484 nan 8.270 nan 0.000 0.468 172 P HA -0.183 nan 4.420 nan 0.000 0.217 172 P C 0.944 178.239 177.300 -0.009 0.000 1.148 172 P CA 1.275 64.363 63.100 -0.021 0.000 0.828 172 P CB 0.310 32.000 31.700 -0.016 0.000 0.783 173 G N -1.159 107.639 108.800 -0.002 0.000 2.518 173 G HA2 -0.070 3.891 3.960 0.001 0.000 0.213 173 G HA3 -0.070 3.891 3.960 0.001 0.000 0.213 173 G C 0.642 175.552 174.900 0.015 0.000 1.226 173 G CA 0.237 45.343 45.100 0.011 0.000 0.822 173 G HN 0.273 nan 8.290 nan 0.000 0.546 174 Q N -0.285 119.524 119.800 0.015 0.000 2.544 174 Q HA 0.493 4.834 4.340 0.001 0.000 0.194 174 Q C 0.639 176.638 176.000 -0.001 0.000 1.104 174 Q CA 0.191 56.008 55.803 0.022 0.000 1.131 174 Q CB 0.184 28.945 28.738 0.038 0.000 1.210 174 Q HN 0.351 nan 8.270 nan 0.000 0.639 175 G N -0.610 108.197 108.800 0.010 0.000 2.477 175 G HA2 0.481 4.442 3.960 0.001 0.000 0.304 175 G HA3 0.481 4.442 3.960 0.001 0.000 0.304 175 G C -0.749 174.118 174.900 -0.056 0.000 1.175 175 G CA -0.877 44.202 45.100 -0.035 0.000 0.907 175 G HN 0.415 nan 8.290 nan 0.000 0.509 176 L N 0.336 121.427 121.223 -0.221 0.000 2.543 176 L HA 0.092 4.433 4.340 0.001 0.000 0.285 176 L C 0.616 177.531 176.870 0.075 0.000 1.236 176 L CA 0.821 55.488 54.840 -0.289 0.000 0.871 176 L CB 0.272 41.752 42.059 -0.966 0.000 1.121 176 L HN 0.467 nan 8.230 nan 0.000 0.501 177 E N 1.801 122.099 120.200 0.164 0.000 2.224 177 E HA 0.121 4.472 4.350 0.001 0.000 0.265 177 E C -1.488 175.392 176.600 0.468 0.000 0.878 177 E CA -0.729 55.911 56.400 0.400 0.000 0.759 177 E CB 1.785 31.726 29.700 0.401 0.000 1.164 177 E HN 0.434 nan 8.360 nan 0.000 0.414 178 W N 5.311 126.879 121.300 0.446 0.000 2.311 178 W HA 0.234 4.894 4.660 0.001 0.000 0.310 178 W C 0.056 176.681 176.519 0.176 0.000 1.274 178 W CA -0.050 57.500 57.345 0.341 0.000 1.215 178 W CB 0.397 30.019 29.460 0.270 0.000 1.227 178 W HN 0.644 nan 8.180 nan 0.000 0.523 179 I N 4.622 124.851 120.570 -0.568 0.000 2.628 179 I HA 0.287 4.458 4.170 0.001 0.000 0.255 179 I C 1.440 177.023 176.117 -0.891 0.000 1.119 179 I CA 1.055 61.942 61.300 -0.688 0.000 1.448 179 I CB -0.349 37.287 38.000 -0.606 0.000 1.133 179 I HN 0.599 nan 8.210 nan 0.000 0.438 180 G N 0.614 108.491 108.800 -1.539 0.000 2.317 180 G HA2 0.223 4.184 3.960 0.001 0.000 0.293 180 G HA3 0.223 4.184 3.960 0.001 0.000 0.293 180 G C -2.090 172.352 174.900 -0.763 0.000 1.287 180 G CA -0.499 43.678 45.100 -1.537 0.000 0.850 180 G HN 0.234 nan 8.290 nan 0.000 0.515 181 N N -1.123 117.439 118.700 -0.230 0.000 2.732 181 N HA 0.805 5.545 4.740 0.001 0.000 0.259 181 N C -1.289 174.380 175.510 0.264 0.000 1.402 181 N CA -0.757 52.410 53.050 0.194 0.000 0.829 181 N CB 2.167 40.937 38.487 0.472 0.000 1.495 181 N HN 1.121 nan 8.380 nan 0.000 0.511 182 I N -0.951 119.870 120.570 0.418 0.000 2.913 182 I HA 0.465 4.636 4.170 0.001 0.000 0.302 182 I C -1.874 174.377 176.117 0.222 0.000 1.246 182 I CA -1.006 60.498 61.300 0.341 0.000 1.010 182 I CB 2.126 40.235 38.000 0.181 0.000 1.259 182 I HN 0.645 nan 8.210 nan 0.000 0.434 183 Y N 8.185 128.334 120.300 -0.253 0.000 2.478 183 Y HA 0.492 5.043 4.550 0.001 0.000 0.329 183 Y C -2.176 173.474 175.900 -0.417 0.000 0.967 183 Y CA -2.326 55.326 58.100 -0.746 0.000 1.255 183 Y CB 1.191 38.862 38.460 -1.315 0.000 1.103 183 Y HN 0.367 nan 8.280 nan 0.000 0.497 184 P HA -0.260 nan 4.420 nan 0.000 0.217 184 P C 1.850 178.858 177.300 -0.487 0.000 1.151 184 P CA 2.126 64.829 63.100 -0.662 0.000 0.849 184 P CB 0.367 31.256 31.700 -1.352 0.000 0.787 185 S N -0.369 114.944 115.700 -0.645 0.000 2.359 185 S HA -0.190 4.281 4.470 0.001 0.000 0.223 185 S C 1.462 176.008 174.600 -0.090 0.000 1.039 185 S CA 1.994 60.001 58.200 -0.322 0.000 1.042 185 S CB -0.826 62.201 63.200 -0.289 0.000 0.915 185 S HN 0.273 nan 8.310 nan 0.000 0.439 186 D N -1.922 118.484 120.400 0.011 0.000 2.469 186 D HA 0.257 4.898 4.640 0.001 0.000 0.213 186 D C 0.359 176.713 176.300 0.090 0.000 1.135 186 D CA 0.640 54.686 54.000 0.077 0.000 0.834 186 D CB -0.108 40.774 40.800 0.137 0.000 1.009 186 D HN 0.247 nan 8.370 nan 0.000 0.507 187 S N -0.713 115.024 115.700 0.062 0.000 3.482 187 S HA -0.248 4.223 4.470 0.001 0.000 0.294 187 S C -0.076 174.612 174.600 0.147 0.000 1.244 187 S CA 0.043 58.290 58.200 0.079 0.000 0.911 187 S CB -2.721 60.519 63.200 0.067 0.000 1.070 187 S HN 0.670 nan 8.310 nan 0.000 0.614 188 Y N 3.082 123.433 120.300 0.086 0.000 2.620 188 Y HA 0.347 4.898 4.550 0.001 0.000 0.330 188 Y C 0.832 176.863 175.900 0.218 0.000 1.186 188 Y CA 1.256 59.450 58.100 0.157 0.000 1.467 188 Y CB 0.544 39.123 38.460 0.199 0.000 1.262 188 Y HN 0.345 nan 8.280 nan 0.000 0.550 189 T N 3.323 117.893 114.554 0.027 0.000 2.907 189 T HA 0.537 4.887 4.350 0.001 0.000 0.292 189 T C -1.136 173.513 174.700 -0.085 0.000 1.043 189 T CA -1.270 60.840 62.100 0.016 0.000 1.003 189 T CB 1.668 70.405 68.868 -0.218 0.000 1.084 189 T HN 0.599 nan 8.240 nan 0.000 0.483 190 N N 0.911 119.520 118.700 -0.151 0.000 2.352 190 N HA 0.420 5.161 4.740 0.001 0.000 0.291 190 N C -1.752 173.550 175.510 -0.347 0.000 1.040 190 N CA -0.438 52.528 53.050 -0.140 0.000 0.864 190 N CB 1.988 40.372 38.487 -0.173 0.000 1.440 190 N HN 0.616 nan 8.380 nan 0.000 0.483 191 Y N 0.140 120.423 120.300 -0.029 0.000 2.487 191 Y HA 0.299 4.850 4.550 0.001 0.000 0.337 191 Y C 0.819 176.754 175.900 0.059 0.000 1.076 191 Y CA -0.928 57.123 58.100 -0.082 0.000 1.115 191 Y CB 1.226 39.669 38.460 -0.029 0.000 1.235 191 Y HN 0.396 nan 8.280 nan 0.000 0.468 192 N N 1.986 120.829 118.700 0.237 0.000 2.497 192 N HA -0.022 4.719 4.740 0.001 0.000 0.271 192 N C 0.730 176.423 175.510 0.305 0.000 1.142 192 N CA -0.103 53.191 53.050 0.407 0.000 0.965 192 N CB 1.402 40.205 38.487 0.527 0.000 1.077 192 N HN 0.812 nan 8.380 nan 0.000 0.462 193 Q N 3.769 123.703 119.800 0.223 0.000 2.234 193 Q HA -0.184 4.156 4.340 0.001 0.000 0.206 193 Q C 1.442 177.472 176.000 0.049 0.000 0.980 193 Q CA 1.678 57.555 55.803 0.123 0.000 0.869 193 Q CB -0.129 28.665 28.738 0.094 0.000 0.912 193 Q HN 0.631 nan 8.270 nan 0.000 0.436 194 K N -0.613 119.801 120.400 0.024 0.000 2.280 194 K HA -0.094 4.227 4.320 0.001 0.000 0.202 194 K C 0.220 176.576 176.600 -0.407 0.000 1.047 194 K CA 1.045 57.209 56.287 -0.205 0.000 0.942 194 K CB 0.039 32.357 32.500 -0.303 0.000 0.739 194 K HN 0.367 nan 8.250 nan 0.000 0.457 195 F N -0.172 119.801 119.950 0.038 0.000 2.706 195 F HA 0.248 4.776 4.527 0.001 0.000 0.313 195 F C 1.581 177.332 175.800 -0.081 0.000 1.096 195 F CA -0.317 57.683 58.000 0.001 0.000 1.219 195 F CB 0.437 39.454 39.000 0.029 0.000 1.051 195 F HN -0.194 nan 8.300 nan 0.000 0.568 196 K N 0.419 120.833 120.400 0.023 0.000 2.218 196 K HA -0.183 4.138 4.320 0.001 0.000 0.205 196 K C 0.931 177.399 176.600 -0.219 0.000 1.046 196 K CA 1.526 57.703 56.287 -0.183 0.000 0.933 196 K CB -0.024 32.407 32.500 -0.115 0.000 0.728 196 K HN 0.140 nan 8.250 nan 0.000 0.454 197 D N -0.767 119.563 120.400 -0.116 0.000 2.349 197 D HA -0.025 4.615 4.640 0.001 0.000 0.214 197 D C 1.367 177.619 176.300 -0.081 0.000 1.063 197 D CA 0.605 54.542 54.000 -0.105 0.000 0.847 197 D CB 0.610 41.364 40.800 -0.076 0.000 0.933 197 D HN 0.110 nan 8.370 nan 0.000 0.513 198 K N 0.344 120.718 120.400 -0.043 0.000 2.286 198 K HA 0.255 4.575 4.320 0.001 0.000 0.203 198 K C 0.370 176.946 176.600 -0.039 0.000 1.078 198 K CA 0.219 56.506 56.287 0.000 0.000 0.957 198 K CB 0.598 33.173 32.500 0.124 0.000 1.018 198 K HN -0.081 nan 8.250 nan 0.000 0.484 199 A N 0.409 123.210 122.820 -0.032 0.000 2.312 199 A HA 0.521 4.842 4.320 0.001 0.000 0.326 199 A C -0.770 176.749 177.584 -0.108 0.000 1.172 199 A CA -0.272 51.715 52.037 -0.085 0.000 0.821 199 A CB 1.167 20.137 19.000 -0.050 0.000 1.166 199 A HN 0.250 nan 8.150 nan 0.000 0.493 200 T N 2.270 116.780 114.554 -0.073 0.000 3.050 200 T HA 0.506 4.857 4.350 0.001 0.000 0.310 200 T C -1.213 173.504 174.700 0.028 0.000 0.978 200 T CA -0.522 61.592 62.100 0.024 0.000 1.013 200 T CB -0.144 68.687 68.868 -0.061 0.000 1.000 200 T HN 0.350 nan 8.240 nan 0.000 0.447 201 L N 5.314 126.627 121.223 0.150 0.000 2.305 201 L HA 0.733 5.073 4.340 0.001 0.000 0.281 201 L C 1.105 178.027 176.870 0.086 0.000 1.085 201 L CA 0.215 55.061 54.840 0.011 0.000 0.813 201 L CB 1.083 43.116 42.059 -0.044 0.000 1.157 201 L HN 1.000 nan 8.230 nan 0.000 0.436 202 T N 0.080 114.705 114.554 0.118 0.000 2.787 202 T HA 0.906 5.256 4.350 0.001 0.000 0.297 202 T C -0.590 174.249 174.700 0.231 0.000 1.221 202 T CA -0.537 61.656 62.100 0.155 0.000 1.006 202 T CB 1.659 70.609 68.868 0.136 0.000 1.328 202 T HN 0.572 nan 8.240 nan 0.000 0.509 203 V N -1.824 118.223 119.914 0.221 0.000 3.159 203 V HA 0.859 4.980 4.120 0.001 0.000 0.308 203 V C -1.910 174.341 176.094 0.261 0.000 1.190 203 V CA -0.905 61.552 62.300 0.261 0.000 1.037 203 V CB 2.090 34.050 31.823 0.228 0.000 1.060 203 V HN 1.087 nan 8.190 nan 0.000 0.437 204 D N 1.266 121.818 120.400 0.254 0.000 2.438 204 D HA 0.406 5.047 4.640 0.001 0.000 0.257 204 D C 0.713 177.102 176.300 0.148 0.000 1.148 204 D CA -0.397 53.722 54.000 0.198 0.000 0.902 204 D CB 1.697 42.644 40.800 0.244 0.000 1.062 204 D HN 0.653 nan 8.370 nan 0.000 0.518 205 K N 0.702 121.210 120.400 0.179 0.000 2.152 205 K HA -0.132 4.189 4.320 0.001 0.000 0.206 205 K C 1.846 178.475 176.600 0.049 0.000 1.048 205 K CA 1.346 57.744 56.287 0.185 0.000 0.933 205 K CB 0.094 32.677 32.500 0.140 0.000 0.721 205 K HN 0.435 nan 8.250 nan 0.000 0.447 206 S N 0.612 116.329 115.700 0.027 0.000 2.419 206 S HA -0.115 4.356 4.470 0.001 0.000 0.233 206 S C 1.802 176.369 174.600 -0.054 0.000 1.016 206 S CA 1.499 59.695 58.200 -0.007 0.000 0.974 206 S CB -0.155 63.050 63.200 0.007 0.000 0.786 206 S HN 0.269 nan 8.310 nan 0.000 0.492 207 S N -0.569 115.082 115.700 -0.083 0.000 2.650 207 S HA 0.397 4.867 4.470 0.001 0.000 0.240 207 S C 0.425 174.826 174.600 -0.332 0.000 1.007 207 S CA 0.153 58.265 58.200 -0.147 0.000 0.984 207 S CB -0.288 62.867 63.200 -0.076 0.000 0.910 207 S HN 0.366 nan 8.310 nan 0.000 0.509 208 S N 1.235 116.638 115.700 -0.496 0.000 3.559 208 S HA -0.126 4.345 4.470 0.001 0.000 0.369 208 S C -0.109 173.668 174.600 -1.372 0.000 0.987 208 S CA 1.094 58.511 58.200 -1.306 0.000 1.187 208 S CB -1.934 60.670 63.200 -0.993 0.000 0.914 208 S HN 0.803 nan 8.310 nan 0.000 0.480 209 T N 1.622 115.732 114.554 -0.740 0.000 2.809 209 T HA 0.667 5.017 4.350 0.001 0.000 0.284 209 T C 0.119 174.680 174.700 -0.232 0.000 0.992 209 T CA 0.071 61.884 62.100 -0.478 0.000 0.957 209 T CB 1.736 70.320 68.868 -0.474 0.000 0.942 209 T HN 0.510 nan 8.240 nan 0.000 0.439 210 A N 3.225 126.033 122.820 -0.020 0.000 2.310 210 A HA 0.784 5.105 4.320 0.001 0.000 0.299 210 A C -1.292 176.320 177.584 0.047 0.000 1.147 210 A CA -0.374 51.783 52.037 0.201 0.000 0.818 210 A CB 0.327 19.557 19.000 0.384 0.000 1.096 210 A HN 0.766 nan 8.150 nan 0.000 0.495 211 Y N -0.147 120.351 120.300 0.331 0.000 2.536 211 Y HA 0.666 5.217 4.550 0.001 0.000 0.347 211 Y C -0.003 175.736 175.900 -0.269 0.000 1.000 211 Y CA -0.845 57.310 58.100 0.091 0.000 1.051 211 Y CB 2.389 40.859 38.460 0.016 0.000 1.259 211 Y HN 0.708 nan 8.280 nan 0.000 0.468 212 M N 2.943 122.285 119.600 -0.430 0.000 2.183 212 M HA 0.370 4.851 4.480 0.001 0.000 0.277 212 M C -1.803 174.220 176.300 -0.462 0.000 0.995 212 M CA -0.444 54.389 55.300 -0.777 0.000 0.969 212 M CB 1.559 33.125 32.600 -1.723 0.000 1.659 212 M HN 0.792 nan 8.290 nan 0.000 0.462 213 Q N 4.442 124.060 119.800 -0.303 0.000 2.257 213 Q HA 0.613 4.954 4.340 0.001 0.000 0.255 213 Q C -1.874 173.981 176.000 -0.242 0.000 0.920 213 Q CA -0.544 55.118 55.803 -0.235 0.000 0.927 213 Q CB 1.387 30.027 28.738 -0.163 0.000 1.229 213 Q HN 0.824 nan 8.270 nan 0.000 0.433 214 L N 3.509 124.590 121.223 -0.237 0.000 2.319 214 L HA 0.441 4.782 4.340 0.001 0.000 0.281 214 L C -0.271 176.519 176.870 -0.134 0.000 1.005 214 L CA -0.646 54.072 54.840 -0.203 0.000 0.828 214 L CB 1.731 43.622 42.059 -0.280 0.000 1.227 214 L HN 0.740 nan 8.230 nan 0.000 0.415 215 S N 0.525 116.167 115.700 -0.097 0.000 2.690 215 S HA 0.437 4.907 4.470 0.001 0.000 0.291 215 S C 0.496 175.065 174.600 -0.051 0.000 1.138 215 S CA -0.588 57.567 58.200 -0.075 0.000 1.013 215 S CB 1.664 64.821 63.200 -0.073 0.000 1.053 215 S HN 0.597 nan 8.310 nan 0.000 0.539 216 S N 0.177 115.850 115.700 -0.044 0.000 3.549 216 S HA -0.130 4.340 4.470 0.001 0.000 0.366 216 S C 0.336 174.924 174.600 -0.019 0.000 1.012 216 S CA 0.261 58.443 58.200 -0.030 0.000 1.141 216 S CB -1.994 61.189 63.200 -0.029 0.000 0.910 216 S HN 0.641 nan 8.310 nan 0.000 0.471 217 L N 1.201 122.412 121.223 -0.020 0.000 2.573 217 L HA 0.100 4.441 4.340 0.001 0.000 0.290 217 L C 1.318 178.192 176.870 0.006 0.000 1.247 217 L CA 0.887 55.724 54.840 -0.005 0.000 0.876 217 L CB 0.124 42.176 42.059 -0.011 0.000 1.123 217 L HN 0.583 nan 8.230 nan 0.000 0.505 218 T N -2.222 112.345 114.554 0.022 0.000 2.742 218 T HA 0.290 4.640 4.350 0.001 0.000 0.282 218 T C 0.798 175.517 174.700 0.033 0.000 1.025 218 T CA -0.404 61.709 62.100 0.022 0.000 1.020 218 T CB 1.421 70.302 68.868 0.022 0.000 1.317 218 T HN 0.389 nan 8.240 nan 0.000 0.538 219 S N 0.000 115.717 115.700 0.028 0.000 2.402 219 S HA -0.045 4.426 4.470 0.001 0.000 0.229 219 S C 1.757 176.383 174.600 0.044 0.000 1.021 219 S CA 1.100 59.319 58.200 0.031 0.000 0.974 219 S CB -0.528 62.685 63.200 0.022 0.000 0.800 219 S HN 0.782 nan 8.310 nan 0.000 0.484 220 E N 1.381 121.610 120.200 0.047 0.000 2.265 220 E HA -0.095 4.256 4.350 0.001 0.000 0.196 220 E C 1.165 177.827 176.600 0.103 0.000 0.996 220 E CA 0.768 57.205 56.400 0.061 0.000 0.832 220 E CB -0.125 29.605 29.700 0.050 0.000 0.756 220 E HN 0.355 nan 8.360 nan 0.000 0.491 221 D N -0.495 119.977 120.400 0.120 0.000 2.347 221 D HA 0.018 4.659 4.640 0.001 0.000 0.213 221 D C -0.036 176.400 176.300 0.227 0.000 0.985 221 D CA 0.284 54.404 54.000 0.200 0.000 0.879 221 D CB 0.049 40.935 40.800 0.144 0.000 0.919 221 D HN -0.067 nan 8.370 nan 0.000 0.526 222 S N 0.619 116.395 115.700 0.128 0.000 2.509 222 S HA 0.416 4.887 4.470 0.001 0.000 0.287 222 S C 0.290 174.923 174.600 0.055 0.000 1.248 222 S CA -0.145 58.115 58.200 0.100 0.000 1.089 222 S CB 0.694 63.925 63.200 0.051 0.000 0.900 222 S HN 0.354 nan 8.310 nan 0.000 0.496 223 A N 3.381 126.222 122.820 0.035 0.000 2.456 223 A HA 0.576 4.896 4.320 0.001 0.000 0.294 223 A C -1.356 176.083 177.584 -0.241 0.000 1.057 223 A CA -0.696 51.239 52.037 -0.170 0.000 0.623 223 A CB 0.550 19.326 19.000 -0.373 0.000 1.338 223 A HN 0.500 nan 8.150 nan 0.000 0.464 224 V N 0.885 120.583 119.914 -0.361 0.000 2.407 224 V HA 0.475 4.595 4.120 0.001 0.000 0.278 224 V C -1.269 174.464 176.094 -0.602 0.000 1.037 224 V CA 0.065 62.124 62.300 -0.402 0.000 0.900 224 V CB 0.725 32.263 31.823 -0.474 0.000 0.983 224 V HN 0.636 nan 8.190 nan 0.000 0.459 225 Y N 4.883 125.031 120.300 -0.253 0.000 2.334 225 Y HA 0.592 5.142 4.550 0.001 0.000 0.336 225 Y C -0.181 175.677 175.900 -0.069 0.000 0.960 225 Y CA -0.507 57.554 58.100 -0.065 0.000 1.164 225 Y CB 1.221 39.726 38.460 0.076 0.000 1.155 225 Y HN 0.496 nan 8.280 nan 0.000 0.478 226 F N 2.420 122.510 119.950 0.233 0.000 2.432 226 F HA 0.612 5.140 4.527 0.001 0.000 0.329 226 F C 0.273 175.986 175.800 -0.144 0.000 1.076 226 F CA -1.104 56.958 58.000 0.104 0.000 1.018 226 F CB 1.090 40.210 39.000 0.200 0.000 1.201 226 F HN 0.485 nan 8.300 nan 0.000 0.489 227 c N 1.075 119.515 118.600 -0.267 0.000 2.456 227 c HA 1.005 5.575 4.570 0.001 0.000 0.325 227 c C -0.520 173.256 174.090 -0.522 0.000 1.217 227 c CA -0.814 54.968 56.329 -0.911 0.000 1.687 227 c CB 0.389 42.006 42.510 -1.488 0.000 2.270 227 c HN 1.127 nan 8.230 nan 0.000 0.499 228 A N 3.293 125.761 122.820 -0.587 0.000 2.517 228 A HA 0.794 5.115 4.320 0.001 0.000 0.297 228 A C -0.705 176.662 177.584 -0.362 0.000 1.050 228 A CA -0.590 51.097 52.037 -0.583 0.000 0.694 228 A CB 1.105 19.289 19.000 -1.359 0.000 1.277 228 A HN 0.974 nan 8.150 nan 0.000 0.400 229 R N 0.947 121.321 120.500 -0.211 0.000 2.549 229 R HA 0.256 4.597 4.340 0.001 0.000 0.267 229 R C -0.316 175.953 176.300 -0.051 0.000 1.045 229 R CA -0.625 55.436 56.100 -0.065 0.000 1.115 229 R CB 0.851 31.073 30.300 -0.131 0.000 1.121 229 R HN 0.836 nan 8.270 nan 0.000 0.543 230 W N 2.202 123.449 121.300 -0.089 0.000 2.397 230 W HA 0.025 4.685 4.660 0.001 0.000 0.327 230 W C 0.286 176.743 176.519 -0.103 0.000 1.421 230 W CA 1.246 58.529 57.345 -0.103 0.000 1.288 230 W CB 0.347 29.743 29.460 -0.106 0.000 1.312 230 W HN 0.943 nan 8.180 nan 0.000 0.559 231 G N 4.323 112.594 108.800 -0.882 0.000 2.179 231 G HA2 -0.383 3.578 3.960 0.001 0.000 0.260 231 G HA3 -0.383 3.578 3.960 0.001 0.000 0.260 231 G C -0.818 173.940 174.900 -0.236 0.000 0.977 231 G CA 0.530 45.171 45.100 -0.765 0.000 0.641 231 G HN 0.825 nan 8.290 nan 0.000 0.533 232 Y N -0.327 119.833 120.300 -0.234 0.000 2.317 232 Y HA 0.548 5.099 4.550 0.001 0.000 0.329 232 Y C -0.685 175.171 175.900 -0.075 0.000 1.101 232 Y CA -1.694 56.337 58.100 -0.116 0.000 1.228 232 Y CB 0.556 38.901 38.460 -0.190 0.000 1.123 232 Y HN 0.139 nan 8.280 nan 0.000 0.457 233 W N 3.965 124.972 121.300 -0.489 0.000 2.313 233 W HA 0.618 5.278 4.660 0.001 0.000 0.328 233 W C 0.825 177.173 176.519 -0.284 0.000 1.197 233 W CA 0.041 57.180 57.345 -0.345 0.000 1.235 233 W CB 1.112 30.316 29.460 -0.426 0.000 1.158 233 W HN 0.723 nan 8.180 nan 0.000 0.578 234 G N 0.593 109.473 108.800 0.134 0.000 2.588 234 G HA2 0.111 4.072 3.960 0.001 0.000 0.278 234 G HA3 0.111 4.072 3.960 0.001 0.000 0.278 234 G C 0.227 175.291 174.900 0.273 0.000 1.307 234 G CA -0.445 44.757 45.100 0.169 0.000 1.016 234 G HN 0.614 nan 8.290 nan 0.000 0.503 235 Q N -0.600 119.330 119.800 0.218 0.000 2.389 235 Q HA 0.266 4.606 4.340 0.001 0.000 0.204 235 Q C 1.285 177.416 176.000 0.219 0.000 0.944 235 Q CA 0.497 56.433 55.803 0.222 0.000 0.908 235 Q CB 0.231 29.038 28.738 0.115 0.000 1.002 235 Q HN 1.002 nan 8.270 nan 0.000 0.493 236 G N 0.710 109.594 108.800 0.139 0.000 2.756 236 G HA2 -0.203 3.757 3.960 0.001 0.000 0.678 236 G HA3 -0.203 3.757 3.960 0.001 0.000 0.678 236 G C -0.667 174.159 174.900 -0.124 0.000 1.349 236 G CA -0.216 44.744 45.100 -0.234 0.000 0.847 236 G HN 0.112 nan 8.290 nan 0.000 0.548 237 T N -0.791 113.694 114.554 -0.114 0.000 2.933 237 T HA 0.559 4.909 4.350 0.001 0.000 0.305 237 T C -0.881 173.813 174.700 -0.010 0.000 1.092 237 T CA -0.357 61.736 62.100 -0.012 0.000 1.008 237 T CB 1.337 70.251 68.868 0.077 0.000 1.102 237 T HN 1.494 nan 8.240 nan 0.000 0.469 238 L N 5.946 127.165 121.223 -0.008 0.000 2.260 238 L HA 0.658 4.999 4.340 0.001 0.000 0.289 238 L C -0.819 176.083 176.870 0.053 0.000 1.057 238 L CA -0.127 54.715 54.840 0.003 0.000 0.811 238 L CB 0.819 42.868 42.059 -0.018 0.000 1.184 238 L HN 0.479 nan 8.230 nan 0.000 0.429 239 V N 4.483 124.465 119.914 0.112 0.000 2.370 239 V HA 0.482 4.603 4.120 0.001 0.000 0.283 239 V C 0.085 176.229 176.094 0.084 0.000 1.023 239 V CA -0.423 61.944 62.300 0.112 0.000 0.857 239 V CB 1.444 33.379 31.823 0.186 0.000 0.985 239 V HN 0.821 nan 8.190 nan 0.000 0.443 240 T N 4.699 119.280 114.554 0.046 0.000 2.791 240 T HA 0.490 4.841 4.350 0.001 0.000 0.288 240 T C -0.349 174.367 174.700 0.027 0.000 0.999 240 T CA -0.357 61.763 62.100 0.033 0.000 0.952 240 T CB 1.464 70.343 68.868 0.019 0.000 0.938 240 T HN 0.316 nan 8.240 nan 0.000 0.444 241 V N 3.606 123.538 119.914 0.031 0.000 2.350 241 V HA 0.639 4.759 4.120 0.001 0.000 0.276 241 V C -0.031 176.072 176.094 0.015 0.000 1.028 241 V CA -0.475 61.837 62.300 0.021 0.000 0.860 241 V CB 1.207 33.046 31.823 0.028 0.000 0.990 241 V HN 0.959 nan 8.190 nan 0.000 0.453 242 S N 2.975 118.681 115.700 0.009 0.000 2.548 242 S HA 0.960 5.431 4.470 0.001 0.000 0.276 242 S C -0.299 174.303 174.600 0.003 0.000 1.129 242 S CA -0.093 58.111 58.200 0.006 0.000 0.931 242 S CB 2.106 65.309 63.200 0.006 0.000 1.068 242 S HN 1.298 nan 8.310 nan 0.000 0.480 243 A N 0.000 122.821 122.820 0.002 0.000 2.254 243 A HA 0.000 4.321 4.320 0.001 0.000 0.244 243 A CA 0.000 nan 52.037 nan 0.000 0.836 243 A CB 0.000 19.001 19.000 0.001 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486