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 3bxb_1_E DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.832 176.870 -0.064 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.068 42.059 0.015 0.000 0.961 5 I N 2.482 123.046 120.570 -0.010 0.000 2.310 5 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 5 I C 0.813 177.008 176.117 0.130 0.000 1.073 5 I CA 0.216 61.490 61.300 -0.042 0.000 1.216 5 I CB 0.442 38.393 38.000 -0.081 0.000 1.415 5 I HN 0.189 nan 8.210 nan 0.000 0.480 6 T N 1.599 116.190 114.554 0.061 0.000 2.771 6 T HA 0.257 4.607 4.350 -0.000 0.000 0.290 6 T C 1.049 175.852 174.700 0.170 0.000 1.005 6 T CA -0.447 61.714 62.100 0.102 0.000 0.944 6 T CB 1.660 70.548 68.868 0.034 0.000 1.147 6 T HN 0.417 nan 8.240 nan 0.000 0.534 7 E N 0.430 120.707 120.200 0.129 0.000 2.285 7 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 7 E C 0.014 176.673 176.600 0.097 0.000 0.997 7 E CA 0.435 56.934 56.400 0.166 0.000 0.845 7 E CB 0.051 29.810 29.700 0.099 0.000 0.782 7 E HN 0.520 nan 8.360 nan 0.000 0.491 8 N N 0.708 119.434 118.700 0.042 0.000 2.448 8 N HA 0.234 4.974 4.740 -0.000 0.000 0.279 8 N C -0.477 175.008 175.510 -0.041 0.000 1.025 8 N CA -0.199 52.855 53.050 0.006 0.000 0.898 8 N CB 1.563 40.038 38.487 -0.020 0.000 1.303 8 N HN -0.096 nan 8.380 nan 0.000 0.495 9 M N 1.534 121.126 119.600 -0.013 0.000 2.598 9 M HA 0.394 4.874 4.480 -0.000 0.000 0.317 9 M C -0.246 176.065 176.300 0.019 0.000 1.179 9 M CA -0.488 54.812 55.300 -0.000 0.000 0.936 9 M CB 1.934 34.512 32.600 -0.037 0.000 1.713 9 M HN 0.347 nan 8.290 nan 0.000 0.460 10 H N 1.584 120.730 119.070 0.126 0.000 2.525 10 H HA 0.737 5.292 4.556 -0.000 0.000 0.340 10 H C -0.917 174.439 175.328 0.047 0.000 1.168 10 H CA -0.298 55.799 56.048 0.081 0.000 1.247 10 H CB 1.787 31.564 29.762 0.026 0.000 1.568 10 H HN 0.491 nan 8.280 nan 0.000 0.536 11 M N 0.529 120.190 119.600 0.102 0.000 2.658 11 M HA 0.470 4.950 4.480 -0.000 0.000 0.295 11 M C -0.717 175.491 176.300 -0.153 0.000 1.248 11 M CA -0.634 54.590 55.300 -0.127 0.000 0.843 11 M CB 2.486 34.896 32.600 -0.316 0.000 1.749 11 M HN 0.207 nan 8.290 nan 0.000 0.464 12 K N 1.045 121.282 120.400 -0.272 0.000 2.464 12 K HA 0.825 5.145 4.320 -0.000 0.000 0.253 12 K C -1.922 174.431 176.600 -0.411 0.000 0.933 12 K CA -0.762 55.356 56.287 -0.282 0.000 0.801 12 K CB 3.249 35.628 32.500 -0.201 0.000 1.271 12 K HN 0.740 nan 8.250 nan 0.000 0.430 13 L N 1.837 122.778 121.223 -0.470 0.000 2.371 13 L HA 0.583 4.923 4.340 -0.000 0.000 0.262 13 L C -1.891 174.628 176.870 -0.584 0.000 1.006 13 L CA -0.693 53.976 54.840 -0.286 0.000 0.818 13 L CB 1.599 43.743 42.059 0.142 0.000 1.354 13 L HN 0.572 nan 8.230 nan 0.000 0.415 14 Y N 4.497 124.885 120.300 0.145 0.000 2.331 14 Y HA 0.553 5.103 4.550 -0.000 0.000 0.326 14 Y C -0.332 175.601 175.900 0.056 0.000 1.020 14 Y CA -0.560 57.599 58.100 0.098 0.000 1.136 14 Y CB 1.914 40.408 38.460 0.058 0.000 1.157 14 Y HN 0.444 nan 8.280 nan 0.000 0.444 15 M N 3.509 123.213 119.600 0.173 0.000 2.321 15 M HA 0.519 4.999 4.480 -0.000 0.000 0.315 15 M C -1.500 174.761 176.300 -0.065 0.000 1.052 15 M CA -0.339 54.983 55.300 0.037 0.000 0.936 15 M CB 2.099 34.720 32.600 0.034 0.000 1.639 15 M HN 0.840 nan 8.290 nan 0.000 0.433 16 E N 3.085 123.171 120.200 -0.190 0.000 2.272 16 E HA 0.773 5.123 4.350 -0.000 0.000 0.269 16 E C -1.253 175.037 176.600 -0.517 0.000 0.877 16 E CA -0.575 55.608 56.400 -0.362 0.000 0.755 16 E CB 2.459 32.069 29.700 -0.149 0.000 1.192 16 E HN 0.957 nan 8.360 nan 0.000 0.422 17 G N 1.186 109.421 108.800 -0.942 0.000 2.490 17 G HA2 0.402 4.362 3.960 -0.000 0.000 0.308 17 G HA3 0.402 4.362 3.960 -0.000 0.000 0.308 17 G C -1.324 173.352 174.900 -0.373 0.000 1.286 17 G CA -0.410 44.350 45.100 -0.566 0.000 0.825 17 G HN 0.381 nan 8.290 nan 0.000 0.479 18 T N -0.168 114.416 114.554 0.052 0.000 2.991 18 T HA 0.584 4.934 4.350 -0.000 0.000 0.303 18 T C -1.213 173.630 174.700 0.238 0.000 1.015 18 T CA -0.248 61.986 62.100 0.224 0.000 1.007 18 T CB 1.749 70.703 68.868 0.142 0.000 1.034 18 T HN 0.692 nan 8.240 nan 0.000 0.446 19 V N 4.485 124.540 119.914 0.236 0.000 2.483 19 V HA 0.407 4.527 4.120 -0.000 0.000 0.297 19 V C -0.078 176.051 176.094 0.059 0.000 1.027 19 V CA -1.095 61.162 62.300 -0.071 0.000 0.855 19 V CB 1.483 32.765 31.823 -0.901 0.000 0.995 19 V HN 0.992 nan 8.190 nan 0.000 0.424 20 N N 4.048 122.812 118.700 0.106 0.000 2.714 20 N HA -0.248 4.492 4.740 -0.000 0.000 0.252 20 N C 0.757 176.368 175.510 0.168 0.000 1.014 20 N CA 1.392 54.529 53.050 0.144 0.000 0.735 20 N CB -1.244 37.327 38.487 0.139 0.000 0.924 20 N HN 1.272 nan 8.380 nan 0.000 0.540 21 N N -2.275 116.524 118.700 0.164 0.000 2.753 21 N HA -0.332 4.408 4.740 -0.000 0.000 0.251 21 N C -0.819 174.828 175.510 0.228 0.000 1.097 21 N CA 1.490 54.639 53.050 0.164 0.000 0.786 21 N CB -1.220 37.338 38.487 0.118 0.000 1.137 21 N HN 0.680 nan 8.380 nan 0.000 0.566 22 H N 0.824 120.021 119.070 0.210 0.000 2.556 22 H HA 0.137 4.693 4.556 -0.000 0.000 0.310 22 H C -0.661 174.896 175.328 0.383 0.000 1.057 22 H CA -0.398 55.812 56.048 0.271 0.000 1.264 22 H CB 0.518 30.450 29.762 0.283 0.000 1.404 22 H HN 0.407 nan 8.280 nan 0.000 0.462 23 H N 6.580 125.584 119.070 -0.110 0.000 2.562 23 H HA 0.233 4.789 4.556 -0.000 0.000 0.352 23 H C -1.096 174.319 175.328 0.146 0.000 1.125 23 H CA -0.119 55.942 56.048 0.021 0.000 1.379 23 H CB 0.546 30.270 29.762 -0.064 0.000 1.464 23 H HN 0.582 nan 8.280 nan 0.000 0.563 24 F N 1.300 120.798 119.950 -0.752 0.000 2.719 24 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 24 F C -2.099 173.488 175.800 -0.355 0.000 1.138 24 F CA -1.116 56.663 58.000 -0.369 0.000 0.943 24 F CB 1.350 40.374 39.000 0.040 0.000 1.304 24 F HN 0.316 nan 8.300 nan 0.000 0.445 25 K N 2.157 122.548 120.400 -0.015 0.000 2.464 25 K HA 0.748 5.068 4.320 -0.000 0.000 0.253 25 K C -1.816 174.941 176.600 0.262 0.000 0.933 25 K CA -0.703 55.594 56.287 0.016 0.000 0.801 25 K CB 2.410 34.923 32.500 0.022 0.000 1.271 25 K HN 0.875 nan 8.250 nan 0.000 0.430 26 C N 0.834 120.314 119.300 0.299 0.000 2.779 26 C HA 0.732 5.192 4.460 -0.000 0.000 0.314 26 C C 0.114 175.285 174.990 0.301 0.000 1.231 26 C CA -0.692 58.546 59.018 0.366 0.000 1.652 26 C CB 1.631 29.710 27.740 0.566 0.000 2.198 26 C HN 0.941 nan 8.230 nan 0.000 0.483 27 T N -0.738 113.971 114.554 0.260 0.000 2.901 27 T HA 0.912 5.262 4.350 -0.000 0.000 0.293 27 T C -0.700 174.080 174.700 0.133 0.000 1.084 27 T CA -0.338 61.858 62.100 0.160 0.000 1.008 27 T CB 1.744 70.704 68.868 0.153 0.000 1.170 27 T HN 1.316 nan 8.240 nan 0.000 0.509 28 S N 0.156 115.871 115.700 0.025 0.000 2.565 28 S HA 0.706 5.176 4.470 -0.000 0.000 0.269 28 S C -1.704 172.871 174.600 -0.040 0.000 1.153 28 S CA -1.014 57.204 58.200 0.030 0.000 0.835 28 S CB 1.946 65.192 63.200 0.077 0.000 1.122 28 S HN 0.916 nan 8.310 nan 0.000 0.462 29 E N -0.261 119.932 120.200 -0.012 0.000 2.317 29 E HA 0.749 5.098 4.350 -0.000 0.000 0.270 29 E C -0.200 176.402 176.600 0.003 0.000 0.885 29 E CA -1.263 55.124 56.400 -0.021 0.000 0.760 29 E CB 2.265 31.958 29.700 -0.011 0.000 1.227 29 E HN 1.006 nan 8.360 nan 0.000 0.434 30 G N 1.009 109.820 108.800 0.019 0.000 2.554 30 G HA2 0.514 4.474 3.960 -0.000 0.000 0.306 30 G HA3 0.514 4.474 3.960 -0.000 0.000 0.306 30 G C -1.634 173.320 174.900 0.090 0.000 1.320 30 G CA -0.644 44.471 45.100 0.026 0.000 0.800 30 G HN 0.506 nan 8.290 nan 0.000 0.481 31 E N -1.401 118.800 120.200 0.001 0.000 2.422 31 E HA 0.670 5.020 4.350 -0.000 0.000 0.280 31 E C -0.366 176.193 176.600 -0.069 0.000 1.091 31 E CA -0.348 56.040 56.400 -0.019 0.000 0.849 31 E CB 1.377 31.025 29.700 -0.087 0.000 1.353 31 E HN 2.013 nan 8.360 nan 0.000 0.449 32 G N 0.227 109.112 108.800 0.142 0.000 2.428 32 G HA2 0.405 4.365 3.960 -0.000 0.000 0.304 32 G HA3 0.405 4.365 3.960 -0.000 0.000 0.304 32 G C -1.649 173.514 174.900 0.439 0.000 1.303 32 G CA -0.928 44.324 45.100 0.254 0.000 0.825 32 G HN 0.291 nan 8.290 nan 0.000 0.484 33 K N 1.386 122.012 120.400 0.377 0.000 2.414 33 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 33 K C -1.998 174.688 176.600 0.143 0.000 1.037 33 K CA -1.646 54.772 56.287 0.218 0.000 0.980 33 K CB 2.767 35.365 32.500 0.162 0.000 1.280 33 K HN 0.033 nan 8.250 nan 0.000 0.451 34 P HA -0.180 nan 4.420 nan 0.000 0.216 34 P C 0.454 177.527 177.300 -0.377 0.000 1.150 34 P CA 1.428 64.232 63.100 -0.494 0.000 0.843 34 P CB 0.100 31.336 31.700 -0.774 0.000 0.787 35 Y N -1.214 119.082 120.300 -0.007 0.000 2.503 35 Y HA 0.077 4.627 4.550 -0.000 0.000 0.278 35 Y C 2.212 178.138 175.900 0.045 0.000 1.111 35 Y CA 0.626 58.740 58.100 0.023 0.000 1.270 35 Y CB -0.355 38.112 38.460 0.011 0.000 1.063 35 Y HN -0.000 nan 8.280 nan 0.000 0.548 36 E N -0.820 119.482 120.200 0.170 0.000 2.385 36 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 36 E C 1.451 178.114 176.600 0.105 0.000 1.013 36 E CA 0.578 57.055 56.400 0.129 0.000 0.866 36 E CB 0.169 29.942 29.700 0.123 0.000 0.832 36 E HN 0.477 nan 8.360 nan 0.000 0.500 37 G N 1.757 110.621 108.800 0.107 0.000 2.141 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.231 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.231 37 G C 0.369 175.333 174.900 0.107 0.000 0.984 37 G CA 0.428 45.586 45.100 0.097 0.000 0.660 37 G HN 0.328 nan 8.290 nan 0.000 0.525 38 T N -1.987 112.657 114.554 0.150 0.000 2.918 38 T HA 0.789 5.139 4.350 -0.000 0.000 0.286 38 T C -0.548 174.184 174.700 0.053 0.000 1.026 38 T CA 0.332 62.481 62.100 0.083 0.000 1.031 38 T CB 2.307 71.272 68.868 0.163 0.000 1.046 38 T HN 1.404 nan 8.240 nan 0.000 0.479 39 Q N 0.159 119.845 119.800 -0.189 0.000 2.527 39 Q HA 0.601 4.941 4.340 -0.000 0.000 0.280 39 Q C -1.733 174.134 176.000 -0.222 0.000 0.977 39 Q CA -1.035 54.587 55.803 -0.303 0.000 0.837 39 Q CB 1.525 29.853 28.738 -0.683 0.000 1.454 39 Q HN 0.584 nan 8.270 nan 0.000 0.387 40 T N 2.457 116.944 114.554 -0.112 0.000 2.876 40 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 40 T C -0.825 173.837 174.700 -0.064 0.000 1.014 40 T CA -0.666 61.430 62.100 -0.007 0.000 0.986 40 T CB 1.131 70.048 68.868 0.082 0.000 1.021 40 T HN 0.517 nan 8.240 nan 0.000 0.458 41 M N 2.817 122.382 119.600 -0.059 0.000 2.327 41 M HA 0.475 4.955 4.480 -0.000 0.000 0.298 41 M C -0.550 175.680 176.300 -0.117 0.000 1.065 41 M CA -0.689 54.570 55.300 -0.069 0.000 0.916 41 M CB 2.730 35.299 32.600 -0.053 0.000 1.630 41 M HN 0.288 nan 8.290 nan 0.000 0.442 42 R N 2.853 123.306 120.500 -0.079 0.000 2.255 42 R HA 0.713 5.053 4.340 -0.000 0.000 0.326 42 R C -0.991 175.243 176.300 -0.111 0.000 0.986 42 R CA -0.314 55.720 56.100 -0.110 0.000 0.847 42 R CB 1.212 31.567 30.300 0.092 0.000 1.111 42 R HN 0.606 nan 8.270 nan 0.000 0.452 43 I N 2.269 122.661 120.570 -0.296 0.000 2.530 43 I HA 0.356 4.526 4.170 -0.000 0.000 0.297 43 I C -0.157 175.934 176.117 -0.042 0.000 1.011 43 I CA -0.676 60.514 61.300 -0.182 0.000 1.107 43 I CB 1.951 39.728 38.000 -0.371 0.000 1.285 43 I HN 0.291 nan 8.210 nan 0.000 0.436 44 K N 4.171 124.652 120.400 0.134 0.000 2.345 44 K HA 0.558 4.878 4.320 -0.000 0.000 0.255 44 K C -1.235 175.499 176.600 0.223 0.000 0.934 44 K CA -0.773 55.636 56.287 0.204 0.000 0.801 44 K CB 2.458 35.082 32.500 0.207 0.000 1.137 44 K HN 0.265 nan 8.250 nan 0.000 0.424 45 V N 4.555 124.600 119.914 0.218 0.000 2.470 45 V HA -0.012 4.108 4.120 -0.000 0.000 0.276 45 V C 1.184 177.392 176.094 0.190 0.000 1.040 45 V CA 0.022 62.468 62.300 0.244 0.000 1.008 45 V CB 0.835 32.785 31.823 0.211 0.000 0.990 45 V HN 0.757 nan 8.190 nan 0.000 0.477 46 V N 1.595 121.627 119.914 0.196 0.000 2.806 46 V HA 0.381 4.501 4.120 -0.000 0.000 0.239 46 V C 0.692 176.869 176.094 0.139 0.000 1.113 46 V CA 0.362 62.753 62.300 0.152 0.000 1.137 46 V CB 0.022 31.932 31.823 0.146 0.000 0.865 46 V HN 0.725 nan 8.190 nan 0.000 0.482 47 E N 0.480 120.771 120.200 0.152 0.000 2.191 47 E HA 0.528 4.878 4.350 -0.000 0.000 0.274 47 E C 0.758 177.461 176.600 0.172 0.000 0.948 47 E CA 0.030 56.517 56.400 0.144 0.000 0.802 47 E CB 1.516 31.301 29.700 0.140 0.000 1.137 47 E HN 0.632 nan 8.360 nan 0.000 0.397 48 G N 2.278 111.180 108.800 0.169 0.000 2.162 48 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 48 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 48 G C 0.508 175.588 174.900 0.300 0.000 0.976 48 G CA 0.071 45.296 45.100 0.208 0.000 0.655 48 G HN 0.722 nan 8.290 nan 0.000 0.533 49 G N 0.122 109.035 108.800 0.188 0.000 2.528 49 G HA2 0.689 4.649 3.960 -0.000 0.000 0.289 49 G HA3 0.689 4.649 3.960 -0.000 0.000 0.289 49 G C -1.156 173.789 174.900 0.075 0.000 1.192 49 G CA -0.403 44.761 45.100 0.108 0.000 0.921 49 G HN 0.316 nan 8.290 nan 0.000 0.512 50 P HA 0.104 nan 4.420 nan 0.000 0.266 50 P C -0.136 177.066 177.300 -0.164 0.000 1.195 50 P CA -0.016 63.047 63.100 -0.061 0.000 0.768 50 P CB 0.772 32.429 31.700 -0.071 0.000 0.838 51 L N 4.898 125.940 121.223 -0.302 0.000 2.397 51 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 51 L C -0.936 175.528 176.870 -0.676 0.000 1.148 51 L CA -1.514 52.925 54.840 -0.667 0.000 0.825 51 L CB 0.544 41.979 42.059 -1.039 0.000 1.117 51 L HN 0.323 nan 8.230 nan 0.000 0.456 52 P HA 0.010 nan 4.420 nan 0.000 0.249 52 P C -0.478 176.662 177.300 -0.266 0.000 1.229 52 P CA 0.470 63.325 63.100 -0.408 0.000 0.788 52 P CB 0.003 31.510 31.700 -0.323 0.000 1.072 53 F N -1.544 118.254 119.950 -0.253 0.000 2.598 53 F HA 0.819 5.346 4.527 -0.000 0.000 0.327 53 F C -0.103 175.570 175.800 -0.211 0.000 1.057 53 F CA -2.542 55.307 58.000 -0.252 0.000 0.957 53 F CB 0.197 38.984 39.000 -0.355 0.000 1.278 53 F HN -0.214 nan 8.300 nan 0.000 0.484 54 A N 1.614 124.460 122.820 0.044 0.000 2.567 54 A HA 0.074 4.393 4.320 -0.000 0.000 0.240 54 A C 0.605 178.285 177.584 0.159 0.000 1.053 54 A CA -0.110 51.948 52.037 0.035 0.000 0.755 54 A CB -0.696 18.298 19.000 -0.009 0.000 0.978 54 A HN 0.973 nan 8.150 nan 0.000 0.507 55 F N 1.568 121.497 119.950 -0.035 0.000 2.293 55 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 55 F C 1.577 177.479 175.800 0.171 0.000 1.086 55 F CA 2.019 60.043 58.000 0.040 0.000 1.375 55 F CB 0.137 39.116 39.000 -0.035 0.000 1.045 55 F HN 0.712 nan 8.300 nan 0.000 0.516 56 D N 0.945 121.553 120.400 0.346 0.000 2.239 56 D HA -0.237 4.403 4.640 -0.000 0.000 0.202 56 D C 2.224 178.864 176.300 0.566 0.000 0.993 56 D CA 1.820 56.060 54.000 0.399 0.000 0.874 56 D CB -0.509 40.300 40.800 0.015 0.000 0.922 56 D HN 0.596 nan 8.370 nan 0.000 0.464 57 I N -2.358 118.407 120.570 0.325 0.000 3.001 57 I HA -0.089 4.081 4.170 -0.000 0.000 0.268 57 I C 1.673 177.914 176.117 0.208 0.000 1.267 57 I CA 0.713 62.214 61.300 0.334 0.000 1.472 57 I CB -0.213 37.778 38.000 -0.015 0.000 1.089 57 I HN -0.099 nan 8.210 nan 0.000 0.468 58 L N 1.033 122.309 121.223 0.088 0.000 2.354 58 L HA 0.264 4.604 4.340 -0.000 0.000 0.212 58 L C 2.995 179.978 176.870 0.188 0.000 1.091 58 L CA 0.640 55.485 54.840 0.008 0.000 0.828 58 L CB -0.635 41.294 42.059 -0.216 0.000 0.973 58 L HN 0.244 nan 8.230 nan 0.000 0.461 59 A N 1.161 124.189 122.820 0.348 0.000 1.940 59 A HA -0.316 4.004 4.320 -0.000 0.000 0.221 59 A C 2.373 180.116 177.584 0.265 0.000 1.190 59 A CA 2.803 55.108 52.037 0.446 0.000 0.647 59 A CB -1.211 18.068 19.000 0.465 0.000 0.821 59 A HN 0.529 nan 8.150 nan 0.000 0.457 60 T N -3.517 111.050 114.554 0.021 0.000 3.118 60 T HA 0.085 4.435 4.350 -0.000 0.000 0.260 60 T C 1.484 176.144 174.700 -0.066 0.000 1.139 60 T CA 1.256 63.287 62.100 -0.115 0.000 1.085 60 T CB -0.130 68.563 68.868 -0.292 0.000 0.934 60 T HN 0.296 nan 8.240 nan 0.000 0.518 61 S N 0.271 115.980 115.700 0.016 0.000 2.528 61 S HA 0.346 4.816 4.470 -0.000 0.000 0.219 61 S C 0.226 174.824 174.600 -0.004 0.000 0.985 61 S CA -0.371 57.876 58.200 0.078 0.000 0.914 61 S CB -0.246 62.929 63.200 -0.043 0.000 0.776 61 S HN 0.509 nan 8.310 nan 0.000 0.526 67 K N 0.507 120.948 120.400 0.069 0.000 2.439 67 K HA 0.044 4.364 4.320 -0.000 0.000 0.197 67 K C 1.546 178.050 176.600 -0.161 0.000 1.041 67 K CA 0.966 57.031 56.287 -0.369 0.000 0.970 67 K CB -0.548 31.169 32.500 -1.306 0.000 0.773 67 K HN 0.524 nan 8.250 nan 0.000 0.479 68 T N 0.663 115.379 114.554 0.271 0.000 2.962 68 T HA -0.023 4.327 4.350 -0.000 0.000 0.270 68 T C 0.839 175.489 174.700 -0.083 0.000 1.088 68 T CA 0.698 62.919 62.100 0.202 0.000 1.127 68 T CB -0.180 68.863 68.868 0.292 0.000 0.883 68 T HN 0.087 nan 8.240 nan 0.000 0.493 69 F N 1.157 121.133 119.950 0.042 0.000 2.777 69 F HA 0.419 4.946 4.527 -0.000 0.000 0.291 69 F C 0.424 176.208 175.800 -0.026 0.000 1.187 69 F CA -0.735 57.262 58.000 -0.005 0.000 1.406 69 F CB -0.549 38.457 39.000 0.009 0.000 0.982 69 F HN 0.073 nan 8.300 nan 0.000 0.509 70 I N 0.569 121.195 120.570 0.094 0.000 2.353 70 I HA 0.120 4.290 4.170 -0.000 0.000 0.293 70 I C 0.349 176.522 176.117 0.094 0.000 0.992 70 I CA -0.847 60.495 61.300 0.069 0.000 1.268 70 I CB 0.887 38.926 38.000 0.065 0.000 1.387 70 I HN -0.059 nan 8.210 nan 0.000 0.478 71 N N 5.437 124.159 118.700 0.037 0.000 2.421 71 N HA 0.008 4.748 4.740 -0.000 0.000 0.260 71 N C -0.413 175.094 175.510 -0.005 0.000 1.173 71 N CA -0.078 53.004 53.050 0.053 0.000 0.960 71 N CB -0.070 38.446 38.487 0.050 0.000 1.273 71 N HN 0.367 nan 8.380 nan 0.000 0.497 72 H N 2.321 121.400 119.070 0.014 0.000 3.224 72 H HA 0.088 4.644 4.556 -0.000 0.000 0.265 72 H C 1.271 176.587 175.328 -0.020 0.000 1.461 72 H CA 0.082 56.111 56.048 -0.031 0.000 1.509 72 H CB 0.223 29.941 29.762 -0.073 0.000 1.686 72 H HN 0.464 nan 8.280 nan 0.000 0.514 73 T N 1.531 116.082 114.554 -0.004 0.000 2.443 73 T HA -0.194 4.155 4.350 -0.000 0.000 0.248 73 T C 1.057 175.772 174.700 0.024 0.000 1.247 73 T CA 0.898 63.007 62.100 0.014 0.000 1.261 73 T CB -0.049 68.817 68.868 -0.003 0.000 0.867 73 T HN 0.549 nan 8.240 nan 0.000 0.394 74 Q N 0.404 120.209 119.800 0.008 0.000 3.159 74 Q HA 0.326 4.665 4.340 -0.000 0.000 0.197 74 Q C 1.088 177.118 176.000 0.051 0.000 1.171 74 Q CA 0.464 56.297 55.803 0.050 0.000 1.232 74 Q CB -0.193 28.613 28.738 0.114 0.000 1.363 74 Q HN 0.611 nan 8.270 nan 0.000 0.699 75 G N 0.567 109.425 108.800 0.096 0.000 2.843 75 G HA2 0.272 4.232 3.960 -0.000 0.000 0.275 75 G HA3 0.272 4.232 3.960 -0.000 0.000 0.275 75 G C -0.600 174.377 174.900 0.128 0.000 0.709 75 G CA -0.055 45.103 45.100 0.096 0.000 2.089 75 G HN 0.307 nan 8.290 nan 0.000 0.571 76 I N 3.026 123.582 120.570 -0.024 0.000 2.330 76 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 76 I C -1.926 174.102 176.117 -0.149 0.000 1.025 76 I CA -2.335 58.840 61.300 -0.208 0.000 1.197 76 I CB 1.847 39.520 38.000 -0.546 0.000 1.358 76 I HN 0.131 nan 8.210 nan 0.000 0.467 77 P HA -0.111 nan 4.420 nan 0.000 0.260 77 P C -0.595 176.529 177.300 -0.293 0.000 1.172 77 P CA 0.230 63.245 63.100 -0.141 0.000 0.760 77 P CB 0.562 32.215 31.700 -0.078 0.000 0.773 78 D N 2.813 123.004 120.400 -0.348 0.000 2.396 78 D HA 0.056 4.696 4.640 -0.000 0.000 0.225 78 D C 0.679 176.733 176.300 -0.409 0.000 1.121 78 D CA -0.611 53.021 54.000 -0.612 0.000 0.853 78 D CB 0.007 40.503 40.800 -0.508 0.000 1.043 78 D HN 0.183 nan 8.370 nan 0.000 0.500 79 F N 3.531 123.084 119.950 -0.663 0.000 2.269 79 F HA -0.123 4.403 4.527 -0.000 0.000 0.301 79 F C 1.029 176.344 175.800 -0.808 0.000 1.082 79 F CA 1.388 58.935 58.000 -0.754 0.000 1.360 79 F CB 0.040 38.431 39.000 -1.015 0.000 1.041 79 F HN 0.334 nan 8.300 nan 0.000 0.512 80 F N -0.030 119.746 119.950 -0.290 0.000 2.220 80 F HA 0.061 4.588 4.527 0.000 0.000 0.290 80 F C 2.253 177.958 175.800 -0.158 0.000 1.080 80 F CA 0.735 58.482 58.000 -0.421 0.000 1.318 80 F CB -0.662 38.081 39.000 -0.428 0.000 1.063 80 F HN -0.331 nan 8.300 nan 0.000 0.498 81 K N 0.320 120.771 120.400 0.085 0.000 2.103 81 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 81 K C 1.918 178.595 176.600 0.128 0.000 1.052 81 K CA 1.133 57.536 56.287 0.194 0.000 0.945 81 K CB -0.283 32.253 32.500 0.060 0.000 0.722 81 K HN 0.342 nan 8.250 nan 0.000 0.443 82 Q N 0.137 119.892 119.800 -0.075 0.000 2.291 82 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 82 Q C 1.708 177.606 176.000 -0.171 0.000 0.970 82 Q CA 0.871 56.605 55.803 -0.116 0.000 0.876 82 Q CB 0.129 28.742 28.738 -0.209 0.000 0.935 82 Q HN 0.117 nan 8.270 nan 0.000 0.455 83 S N -0.013 115.507 115.700 -0.300 0.000 2.555 83 S HA 0.018 4.488 4.470 -0.000 0.000 0.230 83 S C 0.097 174.479 174.600 -0.365 0.000 0.978 83 S CA 0.289 58.253 58.200 -0.392 0.000 0.934 83 S CB 0.012 62.959 63.200 -0.423 0.000 0.766 83 S HN 0.176 nan 8.310 nan 0.000 0.533 84 F N 1.801 121.779 119.950 0.045 0.000 2.371 84 F HA 0.295 4.822 4.527 0.000 0.000 0.329 84 F C -1.254 174.556 175.800 0.017 0.000 1.107 84 F CA -2.211 55.818 58.000 0.048 0.000 1.137 84 F CB 0.459 39.496 39.000 0.063 0.000 1.214 84 F HN -0.087 nan 8.300 nan 0.000 0.536 85 P HA 0.021 nan 4.420 nan 0.000 0.249 85 P C 0.536 177.970 177.300 0.223 0.000 1.229 85 P CA 0.665 63.933 63.100 0.280 0.000 0.788 85 P CB 0.256 32.045 31.700 0.150 0.000 1.072 86 E N 0.541 120.796 120.200 0.091 0.000 2.077 86 E HA 0.144 4.494 4.350 -0.000 0.000 0.193 86 E C 1.435 178.039 176.600 0.005 0.000 0.989 86 E CA 1.547 57.966 56.400 0.031 0.000 0.800 86 E CB -0.766 28.924 29.700 -0.016 0.000 0.746 86 E HN 0.328 nan 8.360 nan 0.000 0.452 87 G N -0.907 107.798 108.800 -0.157 0.000 2.548 87 G HA2 0.007 3.967 3.960 -0.000 0.000 0.208 87 G HA3 0.007 3.967 3.960 -0.000 0.000 0.208 87 G C -0.471 174.337 174.900 -0.153 0.000 1.308 87 G CA -0.483 44.420 45.100 -0.328 0.000 0.924 87 G HN 0.396 nan 8.290 nan 0.000 0.540 88 F N -2.646 117.252 119.950 -0.087 0.000 2.985 88 F HA 0.914 5.441 4.527 -0.000 0.000 0.322 88 F C -0.019 175.849 175.800 0.114 0.000 1.187 88 F CA -0.180 57.840 58.000 0.033 0.000 0.910 88 F CB 1.317 40.384 39.000 0.112 0.000 1.411 88 F HN 1.428 nan 8.300 nan 0.000 0.492 89 T N -1.600 113.241 114.554 0.479 0.000 2.883 89 T HA 0.707 5.057 4.350 -0.000 0.000 0.296 89 T C -1.745 173.249 174.700 0.490 0.000 1.117 89 T CA -0.658 61.598 62.100 0.260 0.000 1.006 89 T CB 2.322 71.238 68.868 0.081 0.000 1.191 89 T HN 1.364 nan 8.240 nan 0.000 0.508 90 W N -0.047 121.382 121.300 0.216 0.000 3.107 90 W HA 0.783 5.443 4.660 -0.000 0.000 0.331 90 W C -1.589 174.907 176.519 -0.040 0.000 1.204 90 W CA -0.948 56.438 57.345 0.069 0.000 1.184 90 W CB 1.137 30.636 29.460 0.065 0.000 1.421 90 W HN 0.782 nan 8.180 nan 0.000 0.544 91 E N 2.374 122.706 120.200 0.221 0.000 2.246 91 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 91 E C -1.053 175.648 176.600 0.168 0.000 0.880 91 E CA -0.898 55.581 56.400 0.132 0.000 0.762 91 E CB 3.518 33.228 29.700 0.016 0.000 1.180 91 E HN 0.378 nan 8.360 nan 0.000 0.416 92 R N 2.131 122.767 120.500 0.228 0.000 2.807 92 R HA 0.641 4.981 4.340 -0.000 0.000 0.276 92 R C -1.780 174.558 176.300 0.064 0.000 0.979 92 R CA -0.734 55.428 56.100 0.103 0.000 0.928 92 R CB 2.154 32.508 30.300 0.090 0.000 1.191 92 R HN 0.346 nan 8.270 nan 0.000 0.471 93 V N 2.799 122.719 119.914 0.009 0.000 2.483 93 V HA 0.493 4.613 4.120 -0.000 0.000 0.297 93 V C -1.266 174.821 176.094 -0.013 0.000 1.027 93 V CA -0.161 62.147 62.300 0.012 0.000 0.855 93 V CB 2.074 33.899 31.823 0.003 0.000 0.995 93 V HN 0.871 nan 8.190 nan 0.000 0.424 94 T N 5.246 119.808 114.554 0.013 0.000 2.758 94 T HA 0.506 4.855 4.350 -0.000 0.000 0.285 94 T C -0.234 174.458 174.700 -0.014 0.000 0.981 94 T CA -0.214 61.865 62.100 -0.034 0.000 0.965 94 T CB 1.134 69.999 68.868 -0.004 0.000 0.927 94 T HN 0.799 nan 8.240 nan 0.000 0.448 95 T N 3.637 118.132 114.554 -0.099 0.000 2.779 95 T HA 0.431 4.781 4.350 -0.000 0.000 0.280 95 T C -0.780 173.839 174.700 -0.135 0.000 0.987 95 T CA -0.517 61.549 62.100 -0.057 0.000 0.966 95 T CB 0.381 69.222 68.868 -0.044 0.000 0.933 95 T HN 0.382 nan 8.240 nan 0.000 0.442 96 Y N 1.666 121.954 120.300 -0.021 0.000 2.313 96 Y HA 0.207 4.757 4.550 -0.000 0.000 0.332 96 Y C 1.786 177.689 175.900 0.005 0.000 1.071 96 Y CA -0.667 57.453 58.100 0.033 0.000 1.169 96 Y CB 0.796 39.295 38.460 0.064 0.000 1.192 96 Y HN 0.725 nan 8.280 nan 0.000 0.487 97 E N 1.006 121.284 120.200 0.130 0.000 2.331 97 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 97 E C 0.669 177.319 176.600 0.082 0.000 1.008 97 E CA 1.332 57.781 56.400 0.081 0.000 0.843 97 E CB 0.104 29.843 29.700 0.066 0.000 0.761 97 E HN 0.720 nan 8.360 nan 0.000 0.507 98 D N -1.605 118.866 120.400 0.118 0.000 2.349 98 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 98 D C 1.252 177.572 176.300 0.032 0.000 1.063 98 D CA 0.741 54.786 54.000 0.075 0.000 0.847 98 D CB 0.774 41.625 40.800 0.086 0.000 0.933 98 D HN 0.173 nan 8.370 nan 0.000 0.513 99 G N -0.499 108.306 108.800 0.009 0.000 2.905 99 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.196 99 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.196 99 G C 0.749 175.515 174.900 -0.225 0.000 1.044 99 G CA -0.151 44.904 45.100 -0.074 0.000 0.778 99 G HN 0.643 nan 8.290 nan 0.000 0.474 100 G N 0.353 108.887 108.800 -0.443 0.000 2.353 100 G HA2 0.500 4.460 3.960 -0.000 0.000 0.239 100 G HA3 0.500 4.460 3.960 -0.000 0.000 0.239 100 G C -0.221 174.288 174.900 -0.652 0.000 1.295 100 G CA 0.768 45.084 45.100 -1.306 0.000 0.884 100 G HN 1.075 nan 8.290 nan 0.000 0.537 101 V N 3.767 123.344 119.914 -0.561 0.000 2.487 101 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 101 V C -0.053 176.052 176.094 0.018 0.000 1.028 101 V CA -0.664 61.552 62.300 -0.139 0.000 0.860 101 V CB 1.620 33.393 31.823 -0.082 0.000 0.991 101 V HN 0.673 nan 8.190 nan 0.000 0.427 102 L N 5.673 127.006 121.223 0.183 0.000 2.342 102 L HA 0.679 5.019 4.340 -0.000 0.000 0.276 102 L C 0.329 177.284 176.870 0.143 0.000 0.997 102 L CA -0.007 54.974 54.840 0.236 0.000 0.838 102 L CB 1.850 44.137 42.059 0.380 0.000 1.224 102 L HN 0.857 nan 8.230 nan 0.000 0.416 103 T N 1.993 116.608 114.554 0.101 0.000 2.867 103 T HA 0.879 5.229 4.350 -0.000 0.000 0.282 103 T C -0.268 174.479 174.700 0.078 0.000 1.000 103 T CA -0.465 61.680 62.100 0.075 0.000 1.042 103 T CB 1.834 70.727 68.868 0.042 0.000 0.973 103 T HN 0.715 nan 8.240 nan 0.000 0.465 104 A N 2.477 125.355 122.820 0.098 0.000 2.449 104 A HA 0.857 5.177 4.320 -0.000 0.000 0.302 104 A C 0.052 177.612 177.584 -0.040 0.000 1.048 104 A CA -0.885 51.190 52.037 0.063 0.000 0.708 104 A CB 1.691 20.805 19.000 0.189 0.000 1.274 104 A HN 1.362 nan 8.150 nan 0.000 0.410 105 T N -0.398 114.017 114.554 -0.232 0.000 2.893 105 T HA 0.753 5.102 4.350 -0.000 0.000 0.293 105 T C -0.953 173.388 174.700 -0.600 0.000 1.027 105 T CA -0.621 61.257 62.100 -0.369 0.000 0.988 105 T CB 1.883 70.633 68.868 -0.195 0.000 1.043 105 T HN 0.749 nan 8.240 nan 0.000 0.461 106 Q N 1.709 121.006 119.800 -0.838 0.000 2.315 106 Q HA 0.303 4.643 4.340 -0.000 0.000 0.273 106 Q C -2.091 173.578 176.000 -0.551 0.000 1.053 106 Q CA -0.458 54.797 55.803 -0.914 0.000 0.817 106 Q CB 2.702 30.291 28.738 -1.916 0.000 1.326 106 Q HN 0.969 nan 8.270 nan 0.000 0.423 107 D N 2.013 122.223 120.400 -0.317 0.000 2.391 107 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 107 D C -1.209 175.023 176.300 -0.115 0.000 1.069 107 D CA -0.131 53.764 54.000 -0.174 0.000 0.831 107 D CB 1.523 42.267 40.800 -0.093 0.000 1.204 107 D HN 0.383 nan 8.370 nan 0.000 0.503 108 T N 2.216 116.649 114.554 -0.201 0.000 2.791 108 T HA 0.418 4.768 4.350 -0.000 0.000 0.288 108 T C -0.161 174.502 174.700 -0.061 0.000 0.999 108 T CA -0.634 61.369 62.100 -0.160 0.000 0.952 108 T CB 1.178 69.618 68.868 -0.715 0.000 0.938 108 T HN 0.411 nan 8.240 nan 0.000 0.444 109 S N 2.773 118.549 115.700 0.127 0.000 2.634 109 S HA 0.817 5.287 4.470 -0.000 0.000 0.296 109 S C -1.142 173.581 174.600 0.206 0.000 1.104 109 S CA -1.051 57.255 58.200 0.177 0.000 0.920 109 S CB 1.550 64.812 63.200 0.104 0.000 1.111 109 S HN 0.441 nan 8.310 nan 0.000 0.493 110 L N 1.485 122.824 121.223 0.193 0.000 2.298 110 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 110 L C -0.891 176.008 176.870 0.047 0.000 1.013 110 L CA -0.031 54.834 54.840 0.042 0.000 0.824 110 L CB 0.873 42.888 42.059 -0.074 0.000 1.221 110 L HN 0.858 nan 8.230 nan 0.000 0.418 111 Q N 3.303 123.119 119.800 0.026 0.000 2.323 111 Q HA 0.289 4.628 4.340 -0.000 0.000 0.271 111 Q C -0.597 175.413 176.000 0.017 0.000 1.048 111 Q CA -0.676 55.145 55.803 0.029 0.000 0.792 111 Q CB 1.950 30.711 28.738 0.039 0.000 1.280 111 Q HN 0.724 nan 8.270 nan 0.000 0.441 112 D N 1.786 122.195 120.400 0.016 0.000 2.701 112 D HA -0.227 4.413 4.640 -0.000 0.000 0.235 112 D C 0.674 176.981 176.300 0.010 0.000 1.155 112 D CA 1.693 55.700 54.000 0.013 0.000 0.649 112 D CB -1.007 39.801 40.800 0.015 0.000 1.050 112 D HN 1.056 nan 8.370 nan 0.000 0.425 113 G N -1.159 107.642 108.800 0.001 0.000 2.153 113 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 113 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 113 G C 0.526 175.425 174.900 -0.002 0.000 0.994 113 G CA 0.483 45.579 45.100 -0.006 0.000 0.698 113 G HN 1.273 nan 8.290 nan 0.000 0.521 114 C N 0.529 119.826 119.300 -0.006 0.000 2.498 114 C HA 0.759 5.219 4.460 -0.000 0.000 0.316 114 C C 0.638 175.610 174.990 -0.031 0.000 1.209 114 C CA -1.355 57.667 59.018 0.006 0.000 1.518 114 C CB 0.646 28.397 27.740 0.018 0.000 2.147 114 C HN 0.444 nan 8.230 nan 0.000 0.483 115 L N 6.294 127.489 121.223 -0.046 0.000 2.360 115 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 115 L C -0.139 176.599 176.870 -0.220 0.000 1.121 115 L CA 0.063 54.849 54.840 -0.090 0.000 0.845 115 L CB 0.483 42.532 42.059 -0.015 0.000 1.143 115 L HN 0.520 nan 8.230 nan 0.000 0.452 116 I N 4.153 124.659 120.570 -0.106 0.000 2.436 116 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 116 I C -0.637 175.548 176.117 0.113 0.000 1.010 116 I CA -0.598 60.671 61.300 -0.051 0.000 1.098 116 I CB 1.459 39.509 38.000 0.084 0.000 1.266 116 I HN 0.302 nan 8.210 nan 0.000 0.434 117 Y N 3.888 124.238 120.300 0.084 0.000 2.409 117 Y HA 0.450 5.000 4.550 -0.000 0.000 0.343 117 Y C 0.257 176.214 175.900 0.095 0.000 0.973 117 Y CA -1.776 56.360 58.100 0.061 0.000 1.064 117 Y CB 1.406 39.907 38.460 0.068 0.000 1.207 117 Y HN 0.475 nan 8.280 nan 0.000 0.452 118 N N 1.909 120.727 118.700 0.196 0.000 2.448 118 N HA 0.628 5.368 4.740 -0.000 0.000 0.279 118 N C -1.949 173.539 175.510 -0.036 0.000 1.025 118 N CA -0.353 52.770 53.050 0.120 0.000 0.898 118 N CB 1.289 39.831 38.487 0.090 0.000 1.303 118 N HN 0.323 nan 8.380 nan 0.000 0.495 119 V N 3.029 122.915 119.914 -0.047 0.000 2.628 119 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 119 V C -0.325 175.686 176.094 -0.138 0.000 1.045 119 V CA -0.857 61.345 62.300 -0.163 0.000 0.905 119 V CB 1.933 33.657 31.823 -0.165 0.000 0.997 119 V HN 0.438 nan 8.190 nan 0.000 0.436 120 K N 4.203 124.504 120.400 -0.166 0.000 2.345 120 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 120 K C -1.442 175.098 176.600 -0.100 0.000 0.934 120 K CA -0.598 55.612 56.287 -0.129 0.000 0.801 120 K CB 2.683 35.118 32.500 -0.108 0.000 1.137 120 K HN 0.396 nan 8.250 nan 0.000 0.424 121 I N 2.363 122.883 120.570 -0.083 0.000 2.378 121 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 121 I C -0.102 176.027 176.117 0.018 0.000 0.992 121 I CA -0.715 60.586 61.300 0.001 0.000 1.154 121 I CB 1.448 39.511 38.000 0.105 0.000 1.315 121 I HN 0.438 nan 8.210 nan 0.000 0.448 122 R N 3.237 123.765 120.500 0.047 0.000 2.483 122 R HA 0.672 5.012 4.340 -0.000 0.000 0.303 122 R C -0.473 175.886 176.300 0.097 0.000 0.987 122 R CA -0.392 55.746 56.100 0.063 0.000 0.881 122 R CB 1.880 32.203 30.300 0.038 0.000 1.177 122 R HN 0.892 nan 8.270 nan 0.000 0.451 123 G N 2.640 111.514 108.800 0.124 0.000 2.544 123 G HA2 0.540 4.500 3.960 -0.000 0.000 0.313 123 G HA3 0.540 4.500 3.960 -0.000 0.000 0.313 123 G C -1.094 173.938 174.900 0.221 0.000 1.316 123 G CA -0.455 44.781 45.100 0.228 0.000 0.944 123 G HN 0.472 nan 8.290 nan 0.000 0.489 124 V N 0.394 120.403 119.914 0.157 0.000 3.007 124 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 124 V C 0.351 176.413 176.094 -0.053 0.000 1.120 124 V CA -0.858 61.489 62.300 0.079 0.000 0.980 124 V CB 1.694 33.535 31.823 0.030 0.000 1.033 124 V HN 1.039 nan 8.190 nan 0.000 0.429 125 N N 0.176 118.873 118.700 -0.005 0.000 2.829 125 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 125 N C -0.816 174.611 175.510 -0.137 0.000 1.090 125 N CA 0.954 53.963 53.050 -0.069 0.000 0.781 125 N CB -1.665 36.759 38.487 -0.105 0.000 1.124 125 N HN 0.782 nan 8.380 nan 0.000 0.559 126 F N 1.440 121.366 119.950 -0.039 0.000 2.506 126 F HA 0.251 4.778 4.527 -0.000 0.000 0.371 126 F C -1.285 174.494 175.800 -0.035 0.000 1.078 126 F CA -1.299 56.662 58.000 -0.066 0.000 1.195 126 F CB 0.349 39.274 39.000 -0.126 0.000 1.099 126 F HN 0.009 nan 8.300 nan 0.000 0.548 127 P HA 0.005 nan 4.420 nan 0.000 0.271 127 P C 0.440 177.789 177.300 0.083 0.000 1.220 127 P CA 0.001 63.145 63.100 0.073 0.000 0.768 127 P CB 1.171 32.901 31.700 0.050 0.000 0.848 128 S N 2.409 118.148 115.700 0.064 0.000 2.442 128 S HA -0.160 4.310 4.470 -0.000 0.000 0.236 128 S C 1.194 175.817 174.600 0.037 0.000 1.007 128 S CA 0.959 59.191 58.200 0.054 0.000 0.965 128 S CB -0.898 62.329 63.200 0.046 0.000 0.773 128 S HN 0.577 nan 8.310 nan 0.000 0.504 129 N N 1.602 120.322 118.700 0.034 0.000 2.280 129 N HA 0.185 4.924 4.740 -0.000 0.000 0.192 129 N C 0.696 176.220 175.510 0.024 0.000 1.109 129 N CA 0.375 53.439 53.050 0.023 0.000 0.855 129 N CB -0.520 37.979 38.487 0.019 0.000 0.974 129 N HN 0.424 nan 8.380 nan 0.000 0.482 130 G N 1.740 110.562 108.800 0.036 0.000 2.572 130 G HA2 0.264 4.224 3.960 -0.000 0.000 0.261 130 G HA3 0.264 4.224 3.960 -0.000 0.000 0.261 130 G C -1.333 173.579 174.900 0.020 0.000 1.197 130 G CA -1.017 44.106 45.100 0.039 0.000 0.870 130 G HN -0.017 nan 8.290 nan 0.000 0.548 131 P HA -0.093 nan 4.420 nan 0.000 0.220 131 P C 1.880 179.158 177.300 -0.037 0.000 1.148 131 P CA 0.447 63.537 63.100 -0.017 0.000 0.803 131 P CB 0.185 31.871 31.700 -0.024 0.000 0.782 132 V N -0.028 119.860 119.914 -0.043 0.000 2.307 132 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 132 V C 2.555 178.606 176.094 -0.071 0.000 1.045 132 V CA 1.678 63.915 62.300 -0.105 0.000 1.024 132 V CB -1.032 30.639 31.823 -0.253 0.000 0.651 132 V HN 0.034 nan 8.190 nan 0.000 0.449 133 M N -0.652 118.926 119.600 -0.035 0.000 2.476 133 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 133 M C 1.731 178.023 176.300 -0.013 0.000 1.079 133 M CA 1.162 56.460 55.300 -0.003 0.000 1.104 133 M CB -0.821 31.798 32.600 0.032 0.000 1.409 133 M HN 0.351 nan 8.290 nan 0.000 0.467 134 Q N 0.466 120.254 119.800 -0.020 0.000 2.247 134 Q HA 0.116 4.456 4.340 -0.000 0.000 0.204 134 Q C -0.104 175.871 176.000 -0.042 0.000 0.872 134 Q CA -0.022 55.765 55.803 -0.026 0.000 0.951 134 Q CB 0.302 29.029 28.738 -0.018 0.000 1.099 134 Q HN 0.460 nan 8.270 nan 0.000 0.501 135 K N 1.091 121.461 120.400 -0.050 0.000 3.177 135 K HA -0.201 4.119 4.320 -0.000 0.000 0.266 135 K C -0.276 176.288 176.600 -0.060 0.000 0.937 135 K CA 0.638 56.888 56.287 -0.061 0.000 0.702 135 K CB -1.185 31.271 32.500 -0.075 0.000 1.365 135 K HN 0.196 nan 8.250 nan 0.000 0.466 136 K N 0.940 121.305 120.400 -0.058 0.000 2.814 136 K HA 0.038 4.358 4.320 -0.000 0.000 0.213 136 K C 0.413 176.963 176.600 -0.082 0.000 1.113 136 K CA 0.050 56.300 56.287 -0.062 0.000 1.145 136 K CB 0.661 33.131 32.500 -0.050 0.000 0.948 136 K HN 0.392 nan 8.250 nan 0.000 0.464 137 T N -2.388 112.108 114.554 -0.097 0.000 2.918 137 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 137 T C 0.257 174.871 174.700 -0.144 0.000 1.026 137 T CA -0.846 61.169 62.100 -0.141 0.000 1.031 137 T CB 1.187 69.952 68.868 -0.173 0.000 1.046 137 T HN 0.142 nan 8.240 nan 0.000 0.479 138 L N 1.770 122.884 121.223 -0.182 0.000 3.347 138 L HA 0.549 4.889 4.340 -0.000 0.000 0.306 138 L C 1.013 177.790 176.870 -0.155 0.000 1.301 138 L CA -0.267 54.487 54.840 -0.143 0.000 0.985 138 L CB -0.017 41.971 42.059 -0.119 0.000 1.400 138 L HN 1.327 nan 8.230 nan 0.000 0.601 139 G N -0.697 107.953 108.800 -0.250 0.000 2.710 139 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.668 139 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.668 139 G C -1.217 173.492 174.900 -0.318 0.000 1.320 139 G CA -0.823 44.128 45.100 -0.248 0.000 0.860 139 G HN 0.107 nan 8.290 nan 0.000 0.538 140 W N 0.561 121.911 121.300 0.084 0.000 2.449 140 W HA 0.619 5.279 4.660 0.000 0.000 0.331 140 W C 0.676 177.248 176.519 0.088 0.000 1.119 140 W CA -0.693 56.707 57.345 0.093 0.000 1.240 140 W CB 1.081 30.589 29.460 0.081 0.000 1.251 140 W HN 0.496 nan 8.180 nan 0.000 0.576 141 E N 1.338 121.753 120.200 0.359 0.000 2.349 141 E HA 0.369 4.719 4.350 -0.000 0.000 0.262 141 E C 0.258 176.977 176.600 0.198 0.000 1.088 141 E CA -0.322 56.218 56.400 0.234 0.000 0.899 141 E CB 0.799 30.606 29.700 0.179 0.000 1.044 141 E HN 0.516 nan 8.360 nan 0.000 0.420 142 A N 1.828 124.721 122.820 0.123 0.000 2.583 142 A HA 0.215 4.535 4.320 -0.000 0.000 0.231 142 A C 0.326 177.941 177.584 0.052 0.000 1.065 142 A CA 0.622 52.703 52.037 0.074 0.000 0.760 142 A CB -0.036 18.994 19.000 0.051 0.000 1.001 142 A HN 0.638 nan 8.150 nan 0.000 0.509 143 S N -0.358 115.353 115.700 0.017 0.000 2.596 143 S HA 0.780 5.249 4.470 -0.000 0.000 0.270 143 S C -0.668 173.922 174.600 -0.018 0.000 1.155 143 S CA -0.486 57.711 58.200 -0.005 0.000 0.827 143 S CB 1.598 64.781 63.200 -0.028 0.000 1.130 143 S HN 0.915 nan 8.310 nan 0.000 0.467 144 T N 1.302 115.847 114.554 -0.015 0.000 2.841 144 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 144 T C -1.087 173.612 174.700 -0.002 0.000 1.000 144 T CA -0.539 61.561 62.100 -0.000 0.000 0.977 144 T CB 1.569 70.447 68.868 0.016 0.000 0.979 144 T HN 0.722 nan 8.240 nan 0.000 0.446 145 E N 2.921 123.114 120.200 -0.012 0.000 2.179 145 E HA 0.517 4.867 4.350 -0.000 0.000 0.275 145 E C -0.923 175.666 176.600 -0.019 0.000 0.945 145 E CA -0.710 55.667 56.400 -0.037 0.000 0.792 145 E CB 1.339 30.982 29.700 -0.095 0.000 1.125 145 E HN 0.574 nan 8.360 nan 0.000 0.397 146 M N 5.315 124.910 119.600 -0.008 0.000 2.238 146 M HA 0.351 4.831 4.480 -0.000 0.000 0.350 146 M C -1.878 174.326 176.300 -0.161 0.000 1.138 146 M CA -0.623 54.608 55.300 -0.115 0.000 1.040 146 M CB 0.565 33.176 32.600 0.019 0.000 1.639 146 M HN 0.445 nan 8.290 nan 0.000 0.451 147 L N 6.691 127.678 121.223 -0.394 0.000 2.341 147 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 147 L C -1.281 175.490 176.870 -0.165 0.000 1.005 147 L CA -0.585 54.042 54.840 -0.354 0.000 0.818 147 L CB 1.493 43.127 42.059 -0.708 0.000 1.259 147 L HN 0.640 nan 8.230 nan 0.000 0.418 148 Y N 1.590 121.780 120.300 -0.183 0.000 2.425 148 Y HA 0.826 5.376 4.550 -0.000 0.000 0.344 148 Y C -2.902 172.948 175.900 -0.083 0.000 0.969 148 Y CA -3.955 54.081 58.100 -0.107 0.000 1.052 148 Y CB 0.706 39.115 38.460 -0.085 0.000 1.215 148 Y HN 0.339 nan 8.280 nan 0.000 0.451 149 P HA 0.433 nan 4.420 nan 0.000 0.271 149 P C -1.002 176.278 177.300 -0.033 0.000 1.216 149 P CA 0.169 63.231 63.100 -0.062 0.000 0.771 149 P CB 0.915 32.624 31.700 0.015 0.000 0.864 150 A N 2.876 125.639 122.820 -0.095 0.000 2.541 150 A HA 0.501 4.821 4.320 -0.000 0.000 0.285 150 A C -0.609 176.948 177.584 -0.044 0.000 1.058 150 A CA -0.426 51.589 52.037 -0.037 0.000 0.886 150 A CB 0.339 19.322 19.000 -0.029 0.000 1.411 150 A HN 0.530 nan 8.150 nan 0.000 0.403 151 D N 1.363 121.760 120.400 -0.006 0.000 3.110 151 D HA -0.152 4.488 4.640 -0.000 0.000 0.214 151 D C 1.141 177.453 176.300 0.020 0.000 1.112 151 D CA 2.695 56.699 54.000 0.006 0.000 0.927 151 D CB -1.374 39.427 40.800 0.002 0.000 1.095 151 D HN 2.248 nan 8.370 nan 0.000 0.429 152 G N -1.400 107.417 108.800 0.028 0.000 2.217 152 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.246 152 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.246 152 G C 0.681 175.661 174.900 0.134 0.000 0.990 152 G CA 0.679 45.819 45.100 0.066 0.000 0.627 152 G HN 1.043 nan 8.290 nan 0.000 0.522 153 G N -1.026 107.804 108.800 0.050 0.000 2.971 153 G HA2 0.762 4.722 3.960 -0.000 0.000 0.235 153 G HA3 0.762 4.722 3.960 -0.000 0.000 0.235 153 G C -0.579 174.090 174.900 -0.384 0.000 1.351 153 G CA -0.868 44.203 45.100 -0.048 0.000 1.039 153 G HN 0.641 nan 8.290 nan 0.000 0.563 154 L N -0.304 120.548 121.223 -0.618 0.000 2.341 154 L HA 0.554 4.894 4.340 -0.000 0.000 0.267 154 L C -0.444 176.255 176.870 -0.286 0.000 1.009 154 L CA -0.631 53.891 54.840 -0.530 0.000 0.819 154 L CB 2.502 44.096 42.059 -0.774 0.000 1.323 154 L HN 0.510 nan 8.230 nan 0.000 0.425 155 E N 0.078 119.983 120.200 -0.492 0.000 2.244 155 E HA 0.652 5.002 4.350 -0.000 0.000 0.266 155 E C -0.712 175.647 176.600 -0.401 0.000 0.914 155 E CA -0.721 55.364 56.400 -0.524 0.000 0.794 155 E CB 2.587 31.811 29.700 -0.793 0.000 1.210 155 E HN 0.708 nan 8.360 nan 0.000 0.414 156 G N 1.427 110.138 108.800 -0.149 0.000 2.542 156 G HA2 0.562 4.522 3.960 -0.000 0.000 0.311 156 G HA3 0.562 4.522 3.960 -0.000 0.000 0.311 156 G C -0.931 173.980 174.900 0.019 0.000 1.298 156 G CA -0.563 44.538 45.100 0.003 0.000 0.973 156 G HN 0.148 nan 8.290 nan 0.000 0.487 157 R N 0.476 121.012 120.500 0.060 0.000 2.575 157 R HA 0.783 5.123 4.340 -0.000 0.000 0.293 157 R C -1.188 175.107 176.300 -0.007 0.000 0.983 157 R CA -0.806 55.315 56.100 0.035 0.000 0.887 157 R CB 1.902 32.249 30.300 0.078 0.000 1.184 157 R HN 0.515 nan 8.270 nan 0.000 0.445 158 S N 0.963 116.638 115.700 -0.041 0.000 2.533 158 S HA 0.371 4.840 4.470 -0.000 0.000 0.271 158 S C -1.694 172.869 174.600 -0.063 0.000 1.143 158 S CA -0.709 57.458 58.200 -0.055 0.000 0.891 158 S CB 1.427 64.571 63.200 -0.094 0.000 1.105 158 S HN 0.416 nan 8.310 nan 0.000 0.468 159 D N 3.126 123.500 120.400 -0.045 0.000 2.217 159 D HA 0.471 5.111 4.640 -0.000 0.000 0.243 159 D C -0.624 175.661 176.300 -0.024 0.000 1.054 159 D CA -0.177 53.801 54.000 -0.036 0.000 0.838 159 D CB 1.512 42.301 40.800 -0.018 0.000 1.162 159 D HN 0.440 nan 8.370 nan 0.000 0.472 160 M N 1.043 120.643 119.600 -0.001 0.000 2.530 160 M HA 0.545 5.025 4.480 -0.000 0.000 0.307 160 M C -0.998 175.457 176.300 0.258 0.000 1.161 160 M CA -0.855 54.498 55.300 0.087 0.000 0.903 160 M CB 2.615 35.177 32.600 -0.064 0.000 1.711 160 M HN 0.339 nan 8.290 nan 0.000 0.451 161 A N 2.828 125.867 122.820 0.364 0.000 2.311 161 A HA 0.713 5.033 4.320 -0.000 0.000 0.306 161 A C -1.509 176.314 177.584 0.397 0.000 1.189 161 A CA -0.574 51.665 52.037 0.338 0.000 0.791 161 A CB 0.832 19.925 19.000 0.154 0.000 1.172 161 A HN 0.715 nan 8.150 nan 0.000 0.481 162 L N 2.500 123.817 121.223 0.158 0.000 2.275 162 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 162 L C 0.175 176.937 176.870 -0.180 0.000 1.046 162 L CA 0.003 54.639 54.840 -0.339 0.000 0.805 162 L CB 0.797 42.510 42.059 -0.577 0.000 1.193 162 L HN 0.650 nan 8.230 nan 0.000 0.426 163 K N 5.495 125.743 120.400 -0.252 0.000 2.326 163 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 163 K C -0.982 175.450 176.600 -0.281 0.000 1.018 163 K CA -0.195 55.890 56.287 -0.335 0.000 0.962 163 K CB 0.685 33.046 32.500 -0.232 0.000 0.953 163 K HN 0.567 nan 8.250 nan 0.000 0.475 164 L N 2.328 123.380 121.223 -0.285 0.000 2.334 164 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 164 L C -0.112 176.675 176.870 -0.138 0.000 1.013 164 L CA -1.399 53.336 54.840 -0.175 0.000 0.816 164 L CB 1.819 43.801 42.059 -0.128 0.000 1.278 164 L HN 0.279 nan 8.230 nan 0.000 0.431 165 V N 1.929 121.783 119.914 -0.101 0.000 2.617 165 V HA 0.124 4.244 4.120 -0.000 0.000 0.304 165 V C 1.071 177.126 176.094 -0.065 0.000 1.040 165 V CA 1.178 63.432 62.300 -0.077 0.000 1.149 165 V CB 0.556 32.342 31.823 -0.062 0.000 0.914 165 V HN 1.075 nan 8.190 nan 0.000 0.487 166 G N 3.937 112.703 108.800 -0.057 0.000 2.324 166 G HA2 0.172 4.131 3.960 -0.000 0.000 0.292 166 G HA3 0.172 4.131 3.960 -0.000 0.000 0.292 166 G C 0.654 175.524 174.900 -0.049 0.000 1.079 166 G CA 0.175 45.248 45.100 -0.044 0.000 1.026 166 G HN 2.295 nan 8.290 nan 0.000 0.506 167 G N -1.506 107.254 108.800 -0.068 0.000 2.954 167 G HA2 0.484 4.444 3.960 -0.000 0.000 0.672 167 G HA3 0.484 4.444 3.960 -0.000 0.000 0.672 167 G C 1.454 176.304 174.900 -0.084 0.000 1.598 167 G CA 0.922 45.977 45.100 -0.074 0.000 1.063 167 G HN 2.885 nan 8.290 nan 0.000 0.584 168 G N -0.097 108.650 108.800 -0.089 0.000 2.603 168 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 168 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 168 G C -0.761 174.007 174.900 -0.220 0.000 1.286 168 G CA 0.463 45.543 45.100 -0.034 0.000 0.871 168 G HN 2.050 nan 8.290 nan 0.000 0.568 169 H N -1.466 117.609 119.070 0.008 0.000 2.851 169 H HA 0.692 5.248 4.556 -0.000 0.000 0.372 169 H C -0.509 174.837 175.328 0.030 0.000 1.158 169 H CA -0.698 55.357 56.048 0.012 0.000 1.159 169 H CB 1.896 31.673 29.762 0.026 0.000 1.757 169 H HN 0.636 nan 8.280 nan 0.000 0.546 170 L N 3.364 124.674 121.223 0.145 0.000 2.307 170 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 170 L C -1.255 175.737 176.870 0.203 0.000 1.023 170 L CA -0.519 54.417 54.840 0.161 0.000 0.810 170 L CB 0.617 42.773 42.059 0.161 0.000 1.231 170 L HN 0.511 nan 8.230 nan 0.000 0.423 171 I N 4.434 125.106 120.570 0.170 0.000 2.412 171 I HA 0.418 4.588 4.170 -0.000 0.000 0.296 171 I C -0.024 176.128 176.117 0.058 0.000 0.987 171 I CA -0.461 60.915 61.300 0.126 0.000 1.180 171 I CB 1.189 39.233 38.000 0.074 0.000 1.340 171 I HN 0.782 nan 8.210 nan 0.000 0.455 172 C N 4.239 123.520 119.300 -0.032 0.000 2.707 172 C HA 0.611 5.071 4.460 -0.000 0.000 0.313 172 C C -0.301 174.588 174.990 -0.169 0.000 1.209 172 C CA -0.914 57.949 59.018 -0.257 0.000 1.635 172 C CB 1.793 29.058 27.740 -0.793 0.000 2.206 172 C HN 0.899 nan 8.230 nan 0.000 0.485 173 N N 1.237 119.839 118.700 -0.164 0.000 2.399 173 N HA 0.630 5.370 4.740 -0.000 0.000 0.295 173 N C -1.762 173.671 175.510 -0.128 0.000 1.048 173 N CA -0.364 52.619 53.050 -0.113 0.000 0.886 173 N CB 1.195 39.639 38.487 -0.071 0.000 1.185 173 N HN 0.702 nan 8.380 nan 0.000 0.487 174 L N 3.284 124.438 121.223 -0.116 0.000 2.305 174 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 174 L C -0.154 176.661 176.870 -0.091 0.000 1.013 174 L CA -0.344 54.422 54.840 -0.123 0.000 0.819 174 L CB 1.498 43.458 42.059 -0.165 0.000 1.227 174 L HN 0.378 nan 8.230 nan 0.000 0.417 175 K N 2.880 123.232 120.400 -0.081 0.000 2.367 175 K HA 0.646 4.966 4.320 -0.000 0.000 0.263 175 K C -0.902 175.630 176.600 -0.113 0.000 1.000 175 K CA -0.513 55.732 56.287 -0.069 0.000 0.891 175 K CB 1.593 34.071 32.500 -0.036 0.000 1.117 175 K HN 0.490 nan 8.250 nan 0.000 0.443 176 T N 1.025 115.470 114.554 -0.182 0.000 2.863 176 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 176 T C -0.271 174.181 174.700 -0.414 0.000 1.009 176 T CA -0.665 61.232 62.100 -0.338 0.000 0.989 176 T CB 1.780 70.306 68.868 -0.570 0.000 1.004 176 T HN 0.285 nan 8.240 nan 0.000 0.455 177 T N 2.814 117.136 114.554 -0.386 0.000 2.786 177 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 177 T C -1.155 173.363 174.700 -0.303 0.000 0.992 177 T CA -0.514 61.407 62.100 -0.298 0.000 0.954 177 T CB 0.259 69.050 68.868 -0.127 0.000 0.934 177 T HN 0.438 nan 8.240 nan 0.000 0.440 178 Y N 2.199 122.482 120.300 -0.028 0.000 2.341 178 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 178 Y C 0.859 176.800 175.900 0.069 0.000 1.014 178 Y CA -1.088 57.059 58.100 0.078 0.000 1.111 178 Y CB 1.176 39.623 38.460 -0.021 0.000 1.194 178 Y HN 0.310 nan 8.280 nan 0.000 0.462 179 R N 1.457 122.196 120.500 0.398 0.000 2.513 179 R HA 0.483 4.823 4.340 -0.000 0.000 0.301 179 R C -0.681 175.865 176.300 0.411 0.000 0.968 179 R CA -0.790 55.518 56.100 0.346 0.000 0.872 179 R CB 2.140 32.557 30.300 0.194 0.000 1.177 179 R HN 0.636 nan 8.270 nan 0.000 0.444 180 S N 1.224 117.131 115.700 0.344 0.000 2.586 180 S HA 0.182 4.652 4.470 -0.000 0.000 0.274 180 S C 0.582 175.204 174.600 0.038 0.000 1.281 180 S CA -0.482 57.754 58.200 0.060 0.000 1.035 180 S CB 0.833 63.817 63.200 -0.360 0.000 0.962 180 S HN 0.608 nan 8.310 nan 0.000 0.512 181 K N 1.542 121.942 120.400 -0.000 0.000 2.353 181 K HA 0.185 4.505 4.320 -0.000 0.000 0.195 181 K C 0.133 176.707 176.600 -0.044 0.000 1.031 181 K CA -0.129 56.153 56.287 -0.009 0.000 1.079 181 K CB 0.222 32.722 32.500 0.000 0.000 0.857 181 K HN 0.346 nan 8.250 nan 0.000 0.535 182 K N 2.557 122.899 120.400 -0.096 0.000 2.379 182 K HA 0.126 4.446 4.320 -0.000 0.000 0.284 182 K C -2.590 173.959 176.600 -0.085 0.000 1.044 182 K CA -1.689 54.535 56.287 -0.105 0.000 0.974 182 K CB 0.626 33.021 32.500 -0.176 0.000 0.962 182 K HN -0.132 nan 8.250 nan 0.000 0.474 183 P HA -0.057 nan 4.420 nan 0.000 0.265 183 P C 0.230 177.501 177.300 -0.047 0.000 1.193 183 P CA 0.176 63.254 63.100 -0.037 0.000 0.765 183 P CB 0.703 32.388 31.700 -0.025 0.000 0.823 184 A N 5.151 127.953 122.820 -0.030 0.000 1.881 184 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 184 A C 1.818 179.384 177.584 -0.030 0.000 1.215 184 A CA 1.889 53.911 52.037 -0.025 0.000 0.648 184 A CB -1.203 17.797 19.000 -0.000 0.000 0.832 184 A HN 0.573 nan 8.150 nan 0.000 0.455 185 K N -0.545 119.842 120.400 -0.021 0.000 2.374 185 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 185 K C 0.281 176.864 176.600 -0.027 0.000 1.044 185 K CA 1.330 57.606 56.287 -0.019 0.000 0.933 185 K CB -0.289 32.203 32.500 -0.014 0.000 0.745 185 K HN 0.467 nan 8.250 nan 0.000 0.474 186 N N 0.239 118.914 118.700 -0.041 0.000 2.275 186 N HA 0.140 4.880 4.740 -0.000 0.000 0.236 186 N C -0.690 174.773 175.510 -0.078 0.000 1.154 186 N CA 0.147 53.167 53.050 -0.050 0.000 0.866 186 N CB 0.718 39.175 38.487 -0.049 0.000 1.093 186 N HN 0.057 nan 8.380 nan 0.000 0.515 187 L N 0.970 122.144 121.223 -0.082 0.000 2.349 187 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 187 L C 0.002 176.830 176.870 -0.070 0.000 0.996 187 L CA -0.914 53.857 54.840 -0.115 0.000 0.825 187 L CB 2.193 44.147 42.059 -0.175 0.000 1.243 187 L HN -0.279 nan 8.230 nan 0.000 0.412 188 K N 4.226 124.583 120.400 -0.072 0.000 2.310 188 K HA 0.334 4.653 4.320 -0.000 0.000 0.290 188 K C -0.399 176.185 176.600 -0.027 0.000 1.077 188 K CA -0.119 56.144 56.287 -0.041 0.000 0.922 188 K CB 0.429 32.906 32.500 -0.039 0.000 1.057 188 K HN 0.327 nan 8.250 nan 0.000 0.479 189 M N 6.527 126.133 119.600 0.011 0.000 2.211 189 M HA 0.275 4.755 4.480 -0.000 0.000 0.356 189 M C -1.934 174.392 176.300 0.043 0.000 1.216 189 M CA -2.508 52.823 55.300 0.051 0.000 1.134 189 M CB 0.536 33.172 32.600 0.061 0.000 1.564 189 M HN 0.538 nan 8.290 nan 0.000 0.463 190 P HA 0.367 nan 4.420 nan 0.000 0.278 190 P C -0.077 177.316 177.300 0.156 0.000 1.266 190 P CA -0.339 62.803 63.100 0.069 0.000 0.807 190 P CB 0.694 32.369 31.700 -0.042 0.000 1.094 191 G N -0.408 108.551 108.800 0.264 0.000 2.537 191 G HA2 0.364 4.324 3.960 -0.000 0.000 0.297 191 G HA3 0.364 4.324 3.960 -0.000 0.000 0.297 191 G C -0.490 174.629 174.900 0.366 0.000 1.310 191 G CA -0.750 44.498 45.100 0.246 0.000 1.027 191 G HN 0.356 nan 8.290 nan 0.000 0.505 192 V N 1.096 121.155 119.914 0.240 0.000 2.539 192 V HA 0.204 4.324 4.120 -0.000 0.000 0.300 192 V C 0.050 176.258 176.094 0.190 0.000 1.019 192 V CA 0.758 63.140 62.300 0.136 0.000 1.160 192 V CB -1.587 30.265 31.823 0.048 0.000 0.901 192 V HN 0.670 nan 8.190 nan 0.000 0.481 193 Y N 4.473 124.616 120.300 -0.262 0.000 2.805 193 Y HA 0.852 5.402 4.550 -0.000 0.000 0.323 193 Y C -1.475 173.984 175.900 -0.734 0.000 1.279 193 Y CA -2.375 55.478 58.100 -0.412 0.000 1.103 193 Y CB 1.487 39.759 38.460 -0.313 0.000 1.324 193 Y HN 0.375 nan 8.280 nan 0.000 0.498 194 Y N -0.311 119.977 120.300 -0.021 0.000 2.492 194 Y HA 0.666 5.216 4.550 0.000 0.000 0.346 194 Y C -1.193 174.658 175.900 -0.081 0.000 0.997 194 Y CA -1.447 56.592 58.100 -0.102 0.000 1.025 194 Y CB 2.423 40.874 38.460 -0.016 0.000 1.263 194 Y HN 0.519 nan 8.280 nan 0.000 0.454 195 V N 3.368 123.283 119.914 0.001 0.000 2.407 195 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 195 V C -0.924 175.164 176.094 -0.011 0.000 1.018 195 V CA -0.980 61.303 62.300 -0.027 0.000 0.842 195 V CB 1.480 33.243 31.823 -0.099 0.000 0.996 195 V HN 0.694 nan 8.190 nan 0.000 0.426 196 D N 5.561 125.960 120.400 -0.002 0.000 2.225 196 D HA 0.579 5.219 4.640 -0.000 0.000 0.248 196 D C -0.067 176.222 176.300 -0.019 0.000 1.096 196 D CA -0.321 53.675 54.000 -0.006 0.000 0.863 196 D CB 1.781 42.581 40.800 0.002 0.000 1.156 196 D HN 0.633 nan 8.370 nan 0.000 0.450 197 R N 0.625 121.111 120.500 -0.023 0.000 2.698 197 R HA 0.629 4.969 4.340 -0.000 0.000 0.275 197 R C -0.606 175.690 176.300 -0.006 0.000 1.001 197 R CA -1.096 54.988 56.100 -0.026 0.000 0.896 197 R CB 2.406 32.670 30.300 -0.060 0.000 1.218 197 R HN 0.167 nan 8.270 nan 0.000 0.462 198 R N 2.365 122.870 120.500 0.010 0.000 2.439 198 R HA 0.335 4.674 4.340 -0.000 0.000 0.310 198 R C -1.294 175.032 176.300 0.043 0.000 0.955 198 R CA -0.864 55.263 56.100 0.045 0.000 0.853 198 R CB 1.453 31.795 30.300 0.069 0.000 1.171 198 R HN 0.501 nan 8.270 nan 0.000 0.449 199 L N 4.681 125.944 121.223 0.067 0.000 2.276 199 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 199 L C -0.975 175.987 176.870 0.153 0.000 1.024 199 L CA -0.103 54.783 54.840 0.076 0.000 0.826 199 L CB 1.280 43.365 42.059 0.042 0.000 1.211 199 L HN 0.750 nan 8.230 nan 0.000 0.422 200 E N 4.029 124.317 120.200 0.147 0.000 2.199 200 E HA 0.406 4.756 4.350 -0.000 0.000 0.269 200 E C -0.793 175.874 176.600 0.112 0.000 0.899 200 E CA -0.716 55.770 56.400 0.144 0.000 0.772 200 E CB 2.421 32.205 29.700 0.140 0.000 1.155 200 E HN 0.387 nan 8.360 nan 0.000 0.408 201 R N 4.053 124.600 120.500 0.078 0.000 2.216 201 R HA 0.147 4.487 4.340 -0.000 0.000 0.332 201 R C 0.485 176.777 176.300 -0.014 0.000 1.056 201 R CA -0.248 55.859 56.100 0.013 0.000 0.901 201 R CB 0.325 30.617 30.300 -0.013 0.000 1.039 201 R HN 0.563 nan 8.270 nan 0.000 0.456 202 I N 2.701 123.250 120.570 -0.035 0.000 2.480 202 I HA 0.050 4.220 4.170 -0.000 0.000 0.251 202 I C 0.652 176.734 176.117 -0.058 0.000 1.124 202 I CA 1.125 62.401 61.300 -0.041 0.000 1.444 202 I CB -0.595 37.382 38.000 -0.038 0.000 1.098 202 I HN 0.574 nan 8.210 nan 0.000 0.428 203 K N 0.726 121.068 120.400 -0.098 0.000 2.551 203 K HA 0.410 4.730 4.320 -0.000 0.000 0.269 203 K C -1.419 175.088 176.600 -0.155 0.000 0.949 203 K CA -0.533 55.700 56.287 -0.089 0.000 0.849 203 K CB 2.441 34.918 32.500 -0.038 0.000 1.411 203 K HN 0.120 nan 8.250 nan 0.000 0.432 204 E N 1.150 121.293 120.200 -0.096 0.000 2.372 204 E HA 0.751 5.101 4.350 -0.000 0.000 0.279 204 E C -1.804 174.785 176.600 -0.019 0.000 0.946 204 E CA -1.389 54.940 56.400 -0.118 0.000 0.769 204 E CB 2.012 31.616 29.700 -0.161 0.000 1.230 204 E HN 0.562 nan 8.360 nan 0.000 0.442 205 A N 2.499 125.328 122.820 0.016 0.000 2.566 205 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 205 A C -1.297 176.298 177.584 0.018 0.000 1.059 205 A CA -0.510 51.551 52.037 0.039 0.000 0.691 205 A CB 0.920 19.977 19.000 0.095 0.000 1.282 205 A HN 0.929 nan 8.150 nan 0.000 0.401 206 D N 1.738 122.135 120.400 -0.005 0.000 3.060 206 D HA -0.223 4.417 4.640 -0.000 0.000 0.209 206 D C -0.048 176.236 176.300 -0.027 0.000 1.232 206 D CA 1.564 55.555 54.000 -0.015 0.000 0.841 206 D CB -1.462 39.332 40.800 -0.010 0.000 0.863 206 D HN 1.001 nan 8.370 nan 0.000 0.389 207 K N 0.473 120.846 120.400 -0.045 0.000 3.161 207 K HA -0.224 4.096 4.320 -0.000 0.000 0.270 207 K C 0.032 176.582 176.600 -0.084 0.000 1.115 207 K CA 0.863 57.113 56.287 -0.062 0.000 0.789 207 K CB -1.683 30.786 32.500 -0.053 0.000 1.256 207 K HN 0.693 nan 8.250 nan 0.000 0.492 208 E N -1.846 118.286 120.200 -0.112 0.000 2.586 208 E HA -0.270 4.080 4.350 -0.000 0.000 0.259 208 E C 0.844 177.347 176.600 -0.162 0.000 1.107 208 E CA 1.147 57.429 56.400 -0.197 0.000 0.754 208 E CB -1.340 28.250 29.700 -0.183 0.000 1.335 208 E HN 0.727 nan 8.360 nan 0.000 0.411 209 T N -2.926 111.588 114.554 -0.068 0.000 3.065 209 T HA 0.042 4.391 4.350 -0.000 0.000 0.252 209 T C 0.190 174.925 174.700 0.058 0.000 1.099 209 T CA 0.241 62.349 62.100 0.013 0.000 1.063 209 T CB 0.114 69.007 68.868 0.042 0.000 0.948 209 T HN 0.348 nan 8.240 nan 0.000 0.506 210 Y N 0.802 121.014 120.300 -0.146 0.000 2.373 210 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 210 Y C -1.774 173.970 175.900 -0.261 0.000 0.979 210 Y CA -1.201 56.803 58.100 -0.160 0.000 1.080 210 Y CB 1.941 40.341 38.460 -0.100 0.000 1.190 210 Y HN -0.067 nan 8.280 nan 0.000 0.446 211 V N 5.993 125.317 119.914 -0.983 0.000 2.623 211 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 211 V C -0.932 174.661 176.094 -0.835 0.000 1.054 211 V CA -0.949 60.829 62.300 -0.869 0.000 0.882 211 V CB 1.887 33.106 31.823 -1.006 0.000 1.002 211 V HN 0.786 nan 8.190 nan 0.000 0.424 212 E N 3.417 123.266 120.200 -0.585 0.000 2.156 212 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 212 E C -0.843 175.637 176.600 -0.200 0.000 0.965 212 E CA -0.432 55.757 56.400 -0.352 0.000 0.789 212 E CB 1.502 31.078 29.700 -0.208 0.000 1.098 212 E HN 0.703 nan 8.360 nan 0.000 0.397 213 Q N 3.052 122.768 119.800 -0.141 0.000 2.337 213 Q HA 0.267 4.607 4.340 -0.000 0.000 0.270 213 Q C -1.759 174.258 176.000 0.028 0.000 1.043 213 Q CA -0.836 54.937 55.803 -0.051 0.000 0.794 213 Q CB 1.439 30.131 28.738 -0.076 0.000 1.281 213 Q HN 0.621 nan 8.270 nan 0.000 0.446 214 H N 1.775 120.828 119.070 -0.028 0.000 2.572 214 H HA 0.487 5.043 4.556 -0.000 0.000 0.359 214 H C -1.660 173.667 175.328 -0.002 0.000 1.134 214 H CA -0.450 55.585 56.048 -0.022 0.000 1.187 214 H CB 1.661 31.413 29.762 -0.016 0.000 1.597 214 H HN 0.614 nan 8.280 nan 0.000 0.524 215 E N 4.313 124.103 120.200 -0.684 0.000 2.275 215 E HA 0.428 4.778 4.350 -0.000 0.000 0.270 215 E C -1.692 174.616 176.600 -0.487 0.000 0.882 215 E CA -0.986 55.161 56.400 -0.422 0.000 0.758 215 E CB 2.336 31.914 29.700 -0.203 0.000 1.195 215 E HN 0.399 nan 8.360 nan 0.000 0.419 216 V N 2.901 122.696 119.914 -0.199 0.000 2.513 216 V HA 0.929 5.049 4.120 -0.000 0.000 0.299 216 V C -1.284 174.794 176.094 -0.028 0.000 1.035 216 V CA -0.088 62.180 62.300 -0.053 0.000 0.889 216 V CB 1.369 33.240 31.823 0.081 0.000 0.988 216 V HN 0.766 nan 8.190 nan 0.000 0.440 217 A N 5.576 128.388 122.820 -0.013 0.000 2.465 217 A HA 0.774 5.094 4.320 -0.000 0.000 0.292 217 A C -1.635 175.936 177.584 -0.022 0.000 1.041 217 A CA -0.426 51.595 52.037 -0.026 0.000 0.718 217 A CB 1.880 20.851 19.000 -0.048 0.000 1.266 217 A HN 1.087 nan 8.150 nan 0.000 0.403 218 V N 1.748 121.643 119.914 -0.032 0.000 2.577 218 V HA 0.722 4.842 4.120 -0.000 0.000 0.303 218 V C 0.618 176.670 176.094 -0.070 0.000 1.042 218 V CA -0.290 61.984 62.300 -0.043 0.000 0.872 218 V CB 1.461 33.278 31.823 -0.010 0.000 0.998 218 V HN 1.457 nan 8.190 nan 0.000 0.423 219 A N 5.604 128.329 122.820 -0.159 0.000 2.304 219 A HA 0.936 5.256 4.320 -0.000 0.000 0.271 219 A C 0.181 177.728 177.584 -0.063 0.000 1.091 219 A CA -0.354 51.600 52.037 -0.139 0.000 0.812 219 A CB 0.616 19.350 19.000 -0.444 0.000 1.056 219 A HN 1.065 nan 8.150 nan 0.000 0.489 220 R N 0.340 120.863 120.500 0.039 0.000 2.663 220 R HA 0.489 4.829 4.340 -0.000 0.000 0.267 220 R C -1.765 174.622 176.300 0.146 0.000 1.038 220 R CA -0.769 55.361 56.100 0.049 0.000 0.886 220 R CB 0.662 31.015 30.300 0.088 0.000 1.249 220 R HN 0.600 nan 8.270 nan 0.000 0.463 221 Y N 0.196 120.619 120.300 0.206 0.000 2.289 221 Y HA 0.286 4.836 4.550 -0.000 0.000 0.332 221 Y C 0.853 176.888 175.900 0.225 0.000 1.324 221 Y CA -0.690 57.561 58.100 0.252 0.000 1.478 221 Y CB 1.048 39.595 38.460 0.145 0.000 1.378 221 Y HN 0.575 nan 8.280 nan 0.000 0.558 222 C N 2.764 122.319 119.300 0.424 0.000 2.627 222 C HA 0.027 4.487 4.460 -0.000 0.000 0.404 222 C C 0.812 175.869 174.990 0.112 0.000 1.340 222 C CA -0.746 58.371 59.018 0.166 0.000 1.758 222 C CB -1.443 26.366 27.740 0.114 0.000 2.501 222 C HN 0.899 nan 8.230 nan 0.000 0.588 223 D N 4.000 124.433 120.400 0.055 0.000 2.348 223 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 223 D C 0.422 176.735 176.300 0.023 0.000 0.998 223 D CA 0.206 54.233 54.000 0.046 0.000 0.873 223 D CB -0.325 40.494 40.800 0.031 0.000 0.925 223 D HN 0.557 nan 8.370 nan 0.000 0.524 224 L N 1.986 123.214 121.223 0.007 0.000 2.439 224 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 224 L C -1.642 175.232 176.870 0.007 0.000 1.179 224 L CA -1.670 53.169 54.840 -0.001 0.000 0.828 224 L CB -0.123 41.926 42.059 -0.016 0.000 1.106 224 L HN -0.049 nan 8.230 nan 0.000 0.467 225 P HA 0.059 nan 4.420 nan 0.000 0.271 225 P C -0.700 176.602 177.300 0.002 0.000 1.216 225 P CA -0.270 62.833 63.100 0.004 0.000 0.771 225 P CB 1.329 33.031 31.700 0.002 0.000 0.864 226 S N 1.882 117.584 115.700 0.003 0.000 2.585 226 S HA 0.182 4.652 4.470 -0.000 0.000 0.277 226 S C 0.890 175.490 174.600 -0.000 0.000 1.241 226 S CA -0.601 57.600 58.200 0.001 0.000 1.041 226 S CB 0.365 63.565 63.200 0.001 0.000 0.987 226 S HN 0.261 nan 8.310 nan 0.000 0.512 227 K N 3.025 123.424 120.400 -0.001 0.000 2.387 227 K HA 0.336 4.656 4.320 -0.000 0.000 0.198 227 K C -0.028 176.570 176.600 -0.002 0.000 1.022 227 K CA 0.101 56.387 56.287 -0.002 0.000 1.128 227 K CB -0.149 32.350 32.500 -0.002 0.000 0.853 227 K HN 0.562 nan 8.250 nan 0.000 0.523 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 228 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502