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 2ie2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.070 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 V N 0.435 120.389 119.914 0.068 0.000 2.871 3 V HA 0.372 4.492 4.120 -0.001 0.000 0.256 3 V C 0.547 176.645 176.094 0.008 0.000 1.082 3 V CA -0.063 62.261 62.300 0.039 0.000 1.105 3 V CB -0.624 31.235 31.823 0.060 0.000 0.713 3 V HN 0.482 nan 8.190 nan 0.000 0.473 4 I N 2.252 122.857 120.570 0.058 0.000 2.337 4 I HA 0.426 4.596 4.170 -0.001 0.000 0.291 4 I C 0.238 176.460 176.117 0.176 0.000 1.046 4 I CA -0.068 61.249 61.300 0.029 0.000 1.324 4 I CB 0.358 38.347 38.000 -0.019 0.000 1.409 4 I HN 0.332 nan 8.210 nan 0.000 0.494 5 K N 7.480 127.949 120.400 0.115 0.000 2.123 5 K HA 0.399 4.718 4.320 -0.001 0.000 0.248 5 K C -1.635 175.155 176.600 0.318 0.000 0.969 5 K CA -1.455 54.959 56.287 0.212 0.000 0.882 5 K CB 1.324 33.880 32.500 0.093 0.000 1.080 5 K HN 0.151 nan 8.250 nan 0.000 0.441 6 P HA -0.130 nan 4.420 nan 0.000 0.218 6 P C -0.702 176.751 177.300 0.254 0.000 1.148 6 P CA 1.353 64.696 63.100 0.406 0.000 0.822 6 P CB 0.306 32.158 31.700 0.253 0.000 0.784 7 D N -0.381 120.125 120.400 0.178 0.000 2.593 7 D HA 0.387 5.027 4.640 -0.001 0.000 0.251 7 D C 0.007 176.379 176.300 0.119 0.000 1.140 7 D CA -0.002 54.084 54.000 0.142 0.000 0.855 7 D CB 1.520 42.380 40.800 0.100 0.000 1.267 7 D HN -0.004 nan 8.370 nan 0.000 0.532 8 M N 0.957 120.656 119.600 0.165 0.000 2.593 8 M HA 0.378 4.857 4.480 -0.001 0.000 0.290 8 M C -0.263 176.140 176.300 0.171 0.000 1.244 8 M CA -0.815 54.569 55.300 0.140 0.000 0.857 8 M CB 3.246 35.944 32.600 0.163 0.000 1.738 8 M HN -0.146 nan 8.290 nan 0.000 0.461 9 K N 1.240 121.695 120.400 0.093 0.000 2.139 9 K HA 0.811 5.131 4.320 -0.001 0.000 0.243 9 K C -1.247 175.434 176.600 0.135 0.000 0.983 9 K CA -0.582 55.749 56.287 0.074 0.000 0.890 9 K CB 1.844 34.349 32.500 0.008 0.000 1.090 9 K HN 0.507 nan 8.250 nan 0.000 0.445 10 I N 1.587 122.184 120.570 0.046 0.000 2.533 10 I HA 0.335 4.505 4.170 -0.001 0.000 0.290 10 I C -0.874 175.164 176.117 -0.133 0.000 1.056 10 I CA -0.738 60.533 61.300 -0.048 0.000 1.057 10 I CB 1.995 39.933 38.000 -0.102 0.000 1.240 10 I HN 0.313 nan 8.210 nan 0.000 0.423 11 K N 6.680 126.963 120.400 -0.195 0.000 2.443 11 K HA 0.775 5.095 4.320 -0.001 0.000 0.252 11 K C -1.576 174.917 176.600 -0.177 0.000 0.933 11 K CA -0.741 55.464 56.287 -0.137 0.000 0.792 11 K CB 2.796 35.260 32.500 -0.060 0.000 1.185 11 K HN 0.444 nan 8.250 nan 0.000 0.425 12 L N -0.846 120.331 121.223 -0.077 0.000 2.424 12 L HA 0.702 5.042 4.340 -0.001 0.000 0.258 12 L C -1.100 175.837 176.870 0.111 0.000 0.995 12 L CA -0.857 54.016 54.840 0.055 0.000 0.821 12 L CB 2.071 44.243 42.059 0.188 0.000 1.383 12 L HN 0.587 nan 8.230 nan 0.000 0.410 13 R N 2.442 123.035 120.500 0.154 0.000 2.532 13 R HA 0.741 5.081 4.340 -0.001 0.000 0.297 13 R C -1.553 174.849 176.300 0.170 0.000 0.984 13 R CA -0.671 55.515 56.100 0.143 0.000 0.884 13 R CB 1.779 32.130 30.300 0.084 0.000 1.182 13 R HN 0.995 nan 8.270 nan 0.000 0.442 14 M N 3.744 123.470 119.600 0.211 0.000 2.205 14 M HA 0.398 4.878 4.480 -0.001 0.000 0.344 14 M C -1.166 175.145 176.300 0.017 0.000 1.085 14 M CA -0.363 55.026 55.300 0.149 0.000 1.001 14 M CB 1.500 34.261 32.600 0.268 0.000 1.626 14 M HN 0.552 nan 8.290 nan 0.000 0.442 15 E N 3.375 123.531 120.200 -0.072 0.000 2.183 15 E HA 0.766 5.116 4.350 -0.001 0.000 0.271 15 E C -0.519 175.903 176.600 -0.297 0.000 0.919 15 E CA -0.371 55.921 56.400 -0.181 0.000 0.781 15 E CB 2.220 31.858 29.700 -0.104 0.000 1.140 15 E HN 0.975 nan 8.360 nan 0.000 0.402 16 G N 0.244 108.689 108.800 -0.592 0.000 2.548 16 G HA2 0.707 4.666 3.960 -0.001 0.000 0.301 16 G HA3 0.707 4.666 3.960 -0.001 0.000 0.301 16 G C -1.731 172.887 174.900 -0.469 0.000 1.349 16 G CA -0.106 44.659 45.100 -0.557 0.000 0.792 16 G HN 0.553 nan 8.290 nan 0.000 0.481 17 A N -1.231 121.610 122.820 0.034 0.000 2.574 17 A HA 0.781 5.101 4.320 -0.001 0.000 0.297 17 A C -1.615 176.213 177.584 0.406 0.000 1.062 17 A CA -0.501 51.722 52.037 0.311 0.000 0.686 17 A CB 1.957 21.041 19.000 0.141 0.000 1.285 17 A HN 1.576 nan 8.150 nan 0.000 0.403 18 V N 2.364 122.480 119.914 0.336 0.000 2.483 18 V HA 0.388 4.508 4.120 -0.001 0.000 0.297 18 V C -0.080 176.103 176.094 0.150 0.000 1.027 18 V CA -0.585 61.763 62.300 0.079 0.000 0.855 18 V CB 1.353 32.833 31.823 -0.571 0.000 0.995 18 V HN 1.011 nan 8.190 nan 0.000 0.424 19 N N 3.789 122.587 118.700 0.164 0.000 2.721 19 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 19 N C 1.174 176.774 175.510 0.150 0.000 1.072 19 N CA 1.882 55.023 53.050 0.151 0.000 0.710 19 N CB -1.079 37.496 38.487 0.148 0.000 0.993 19 N HN 1.563 nan 8.380 nan 0.000 0.547 20 G N -1.515 107.375 108.800 0.149 0.000 2.179 20 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.260 20 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.260 20 G C -0.136 174.870 174.900 0.177 0.000 0.977 20 G CA 0.637 45.817 45.100 0.133 0.000 0.641 20 G HN 0.909 nan 8.290 nan 0.000 0.533 21 H N 2.418 121.580 119.070 0.154 0.000 2.705 21 H HA 0.535 5.090 4.556 -0.001 0.000 0.291 21 H C -1.991 173.516 175.328 0.298 0.000 1.085 21 H CA -1.310 54.858 56.048 0.199 0.000 1.357 21 H CB 1.356 31.246 29.762 0.214 0.000 1.419 21 H HN 0.205 nan 8.280 nan 0.000 0.462 22 P HA 0.164 nan 4.420 nan 0.000 0.278 22 P C -1.193 176.199 177.300 0.154 0.000 1.238 22 P CA -0.172 62.952 63.100 0.039 0.000 0.794 22 P CB 0.899 32.571 31.700 -0.047 0.000 0.955 23 F N -0.979 119.016 119.950 0.075 0.000 2.713 23 F HA 0.839 5.366 4.527 -0.001 0.000 0.311 23 F C -2.017 173.856 175.800 0.121 0.000 1.141 23 F CA -1.425 56.652 58.000 0.128 0.000 0.939 23 F CB 0.979 40.140 39.000 0.269 0.000 1.325 23 F HN 0.490 nan 8.300 nan 0.000 0.453 24 A N 2.005 124.954 122.820 0.215 0.000 2.488 24 A HA 0.849 5.168 4.320 -0.001 0.000 0.298 24 A C -1.732 176.008 177.584 0.260 0.000 1.044 24 A CA -0.683 51.422 52.037 0.113 0.000 0.693 24 A CB 1.379 20.413 19.000 0.056 0.000 1.272 24 A HN 0.825 nan 8.150 nan 0.000 0.402 25 I N 1.564 122.295 120.570 0.268 0.000 2.582 25 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 25 I C -0.178 176.058 176.117 0.198 0.000 1.066 25 I CA -0.438 61.032 61.300 0.284 0.000 1.053 25 I CB 2.449 40.718 38.000 0.448 0.000 1.241 25 I HN 0.917 nan 8.210 nan 0.000 0.421 26 E N 4.493 124.760 120.200 0.112 0.000 2.221 26 E HA 0.846 5.196 4.350 -0.001 0.000 0.268 26 E C -0.693 175.903 176.600 -0.007 0.000 0.933 26 E CA -0.905 55.533 56.400 0.064 0.000 0.809 26 E CB 2.420 32.148 29.700 0.047 0.000 1.190 26 E HN 0.658 nan 8.360 nan 0.000 0.406 27 G N 0.325 109.111 108.800 -0.023 0.000 2.667 27 G HA2 0.527 4.487 3.960 -0.001 0.000 0.298 27 G HA3 0.527 4.487 3.960 -0.001 0.000 0.298 27 G C -1.030 173.831 174.900 -0.065 0.000 1.377 27 G CA -0.610 44.442 45.100 -0.080 0.000 0.964 27 G HN 0.763 nan 8.290 nan 0.000 0.493 28 V N -0.769 119.103 119.914 -0.070 0.000 2.789 28 V HA 1.062 5.181 4.120 -0.001 0.000 0.311 28 V C 0.228 176.277 176.094 -0.076 0.000 1.073 28 V CA -0.041 62.219 62.300 -0.067 0.000 0.921 28 V CB 1.352 33.148 31.823 -0.046 0.000 1.009 28 V HN 1.703 nan 8.190 nan 0.000 0.426 29 G N 2.736 111.488 108.800 -0.079 0.000 2.619 29 G HA2 0.801 4.761 3.960 -0.001 0.000 0.305 29 G HA3 0.801 4.761 3.960 -0.001 0.000 0.305 29 G C -1.751 173.102 174.900 -0.079 0.000 1.330 29 G CA -0.275 44.769 45.100 -0.094 0.000 0.789 29 G HN 1.741 nan 8.290 nan 0.000 0.487 30 L N -2.486 118.670 121.223 -0.112 0.000 2.434 30 L HA 1.023 5.363 4.340 -0.001 0.000 0.260 30 L C -0.014 176.748 176.870 -0.180 0.000 0.983 30 L CA -0.775 54.019 54.840 -0.077 0.000 0.820 30 L CB 1.784 43.823 42.059 -0.033 0.000 1.361 30 L HN 1.221 nan 8.230 nan 0.000 0.410 31 G N -0.377 108.351 108.800 -0.120 0.000 2.660 31 G HA2 0.721 4.680 3.960 -0.001 0.000 0.294 31 G HA3 0.721 4.680 3.960 -0.001 0.000 0.294 31 G C -1.727 173.294 174.900 0.202 0.000 1.369 31 G CA -0.337 44.613 45.100 -0.250 0.000 0.912 31 G HN 0.771 nan 8.290 nan 0.000 0.479 32 K N 1.430 121.966 120.400 0.227 0.000 2.473 32 K HA 0.702 5.022 4.320 -0.001 0.000 0.246 32 K C -2.076 174.721 176.600 0.329 0.000 1.011 32 K CA -1.507 54.946 56.287 0.277 0.000 0.984 32 K CB 1.350 33.974 32.500 0.208 0.000 1.250 32 K HN 0.292 nan 8.250 nan 0.000 0.454 33 P HA -0.101 nan 4.420 nan 0.000 0.216 33 P C 0.718 177.933 177.300 -0.141 0.000 1.150 33 P CA 1.011 64.060 63.100 -0.085 0.000 0.837 33 P CB -0.042 31.361 31.700 -0.494 0.000 0.786 34 F N -0.631 119.413 119.950 0.156 0.000 2.456 34 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 34 F C 1.986 177.868 175.800 0.137 0.000 1.104 34 F CA 0.645 58.723 58.000 0.131 0.000 1.435 34 F CB -0.359 38.703 39.000 0.104 0.000 1.078 34 F HN -0.117 nan 8.300 nan 0.000 0.546 35 E N -0.243 120.135 120.200 0.296 0.000 2.476 35 E HA 0.168 4.518 4.350 -0.001 0.000 0.199 35 E C 1.719 178.463 176.600 0.240 0.000 1.021 35 E CA 0.631 57.183 56.400 0.254 0.000 0.907 35 E CB -0.047 29.794 29.700 0.234 0.000 0.974 35 E HN 0.255 nan 8.360 nan 0.000 0.489 36 G N 2.322 111.241 108.800 0.198 0.000 2.246 36 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.273 36 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.273 36 G C 0.135 175.138 174.900 0.173 0.000 1.055 36 G CA 0.952 46.125 45.100 0.122 0.000 0.851 36 G HN 0.188 nan 8.290 nan 0.000 0.500 37 K N 0.190 120.732 120.400 0.237 0.000 2.324 37 K HA 0.724 5.043 4.320 -0.001 0.000 0.253 37 K C -0.057 176.545 176.600 0.002 0.000 0.932 37 K CA -0.599 55.807 56.287 0.197 0.000 0.799 37 K CB 1.120 33.755 32.500 0.225 0.000 1.154 37 K HN 0.639 nan 8.250 nan 0.000 0.425 38 Q N 0.883 120.622 119.800 -0.102 0.000 2.462 38 Q HA 0.702 5.041 4.340 -0.001 0.000 0.285 38 Q C -1.483 174.344 176.000 -0.289 0.000 1.035 38 Q CA -1.065 54.538 55.803 -0.333 0.000 0.799 38 Q CB 1.951 30.283 28.738 -0.677 0.000 1.452 38 Q HN 0.611 nan 8.270 nan 0.000 0.404 39 S N 1.152 116.633 115.700 -0.366 0.000 2.556 39 S HA 0.874 5.343 4.470 -0.001 0.000 0.271 39 S C -0.603 173.824 174.600 -0.289 0.000 1.135 39 S CA -0.854 57.044 58.200 -0.503 0.000 0.858 39 S CB 1.624 64.286 63.200 -0.896 0.000 1.114 39 S HN 0.905 nan 8.310 nan 0.000 0.468 40 M N 0.268 119.743 119.600 -0.210 0.000 2.520 40 M HA 0.654 5.133 4.480 -0.001 0.000 0.280 40 M C -2.365 173.886 176.300 -0.082 0.000 1.232 40 M CA -0.670 54.557 55.300 -0.122 0.000 0.892 40 M CB 2.028 34.574 32.600 -0.091 0.000 1.728 40 M HN 0.377 nan 8.290 nan 0.000 0.475 41 D N 2.965 123.320 120.400 -0.075 0.000 2.256 41 D HA 0.682 5.322 4.640 -0.001 0.000 0.240 41 D C -1.184 175.064 176.300 -0.086 0.000 1.062 41 D CA -0.066 53.897 54.000 -0.061 0.000 0.832 41 D CB 2.196 42.969 40.800 -0.044 0.000 1.135 41 D HN 0.554 nan 8.370 nan 0.000 0.484 42 L N 2.080 123.246 121.223 -0.094 0.000 2.346 42 L HA 0.469 4.809 4.340 -0.001 0.000 0.276 42 L C 0.112 176.961 176.870 -0.035 0.000 1.006 42 L CA -0.690 54.074 54.840 -0.126 0.000 0.817 42 L CB 1.665 43.583 42.059 -0.234 0.000 1.272 42 L HN -0.013 nan 8.230 nan 0.000 0.421 43 K N 2.321 122.722 120.400 0.000 0.000 2.463 43 K HA 0.483 4.803 4.320 -0.001 0.000 0.255 43 K C -1.201 175.460 176.600 0.102 0.000 0.942 43 K CA -0.725 55.586 56.287 0.041 0.000 0.814 43 K CB 2.647 35.160 32.500 0.022 0.000 1.122 43 K HN 0.189 nan 8.250 nan 0.000 0.425 44 V N 4.601 124.595 119.914 0.133 0.000 2.470 44 V HA 0.033 4.153 4.120 -0.001 0.000 0.276 44 V C 0.849 177.023 176.094 0.133 0.000 1.040 44 V CA 0.158 62.565 62.300 0.178 0.000 1.008 44 V CB 0.806 32.737 31.823 0.180 0.000 0.990 44 V HN 0.709 nan 8.190 nan 0.000 0.477 45 K N 2.893 123.381 120.400 0.146 0.000 2.350 45 K HA 0.319 4.639 4.320 -0.001 0.000 0.196 45 K C 0.387 177.051 176.600 0.106 0.000 1.084 45 K CA 0.463 56.813 56.287 0.105 0.000 0.967 45 K CB 0.801 33.354 32.500 0.088 0.000 0.950 45 K HN 0.714 nan 8.250 nan 0.000 0.512 46 E N -1.030 119.257 120.200 0.144 0.000 2.340 46 E HA 0.443 4.793 4.350 -0.001 0.000 0.273 46 E C -0.289 176.434 176.600 0.206 0.000 0.891 46 E CA -0.311 56.169 56.400 0.134 0.000 0.757 46 E CB 2.090 31.847 29.700 0.094 0.000 1.231 46 E HN 0.182 nan 8.360 nan 0.000 0.439 47 G N 1.424 110.324 108.800 0.167 0.000 2.143 47 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.249 47 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.249 47 G C 0.423 175.510 174.900 0.311 0.000 0.981 47 G CA -0.110 45.132 45.100 0.237 0.000 0.665 47 G HN 0.725 nan 8.290 nan 0.000 0.528 48 G N 0.378 109.287 108.800 0.183 0.000 2.476 48 G HA2 0.660 4.620 3.960 -0.001 0.000 0.269 48 G HA3 0.660 4.620 3.960 -0.001 0.000 0.269 48 G C -1.055 173.898 174.900 0.088 0.000 1.195 48 G CA -0.321 44.846 45.100 0.113 0.000 0.843 48 G HN 0.360 nan 8.290 nan 0.000 0.545 49 P HA 0.242 nan 4.420 nan 0.000 0.275 49 P C -0.108 177.139 177.300 -0.089 0.000 1.227 49 P CA -0.455 62.639 63.100 -0.010 0.000 0.781 49 P CB 1.206 32.894 31.700 -0.019 0.000 0.906 50 L N 5.043 126.146 121.223 -0.199 0.000 2.513 50 L HA 0.083 4.423 4.340 -0.001 0.000 0.272 50 L C -1.137 175.392 176.870 -0.568 0.000 1.187 50 L CA -1.189 53.339 54.840 -0.521 0.000 0.895 50 L CB 0.114 41.621 42.059 -0.919 0.000 1.147 50 L HN 0.326 nan 8.230 nan 0.000 0.483 51 P HA 0.074 nan 4.420 nan 0.000 0.256 51 P C -0.717 176.453 177.300 -0.218 0.000 1.384 51 P CA 0.212 63.112 63.100 -0.332 0.000 0.879 51 P CB -0.207 31.298 31.700 -0.325 0.000 1.403 52 F N -2.567 117.200 119.950 -0.305 0.000 2.643 52 F HA 0.805 5.332 4.527 0.000 0.000 0.314 52 F C -0.557 175.035 175.800 -0.348 0.000 1.096 52 F CA -2.418 55.379 58.000 -0.338 0.000 0.953 52 F CB 0.429 39.190 39.000 -0.397 0.000 1.345 52 F HN -0.219 nan 8.300 nan 0.000 0.468 53 A N 1.365 124.105 122.820 -0.133 0.000 2.522 53 A HA 0.088 4.408 4.320 -0.001 0.000 0.256 53 A C 0.367 177.861 177.584 -0.149 0.000 1.086 53 A CA -0.096 51.806 52.037 -0.226 0.000 0.763 53 A CB -0.828 18.042 19.000 -0.217 0.000 1.024 53 A HN 0.983 nan 8.150 nan 0.000 0.502 54 Y N 1.841 121.853 120.300 -0.480 0.000 2.274 54 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 54 Y C 1.629 177.488 175.900 -0.068 0.000 1.145 54 Y CA 2.393 60.291 58.100 -0.336 0.000 1.203 54 Y CB 0.185 38.310 38.460 -0.558 0.000 0.984 54 Y HN 0.791 nan 8.280 nan 0.000 0.533 55 D N 0.448 120.876 120.400 0.046 0.000 2.265 55 D HA -0.214 4.425 4.640 -0.001 0.000 0.208 55 D C 2.093 178.626 176.300 0.388 0.000 0.977 55 D CA 1.729 55.819 54.000 0.150 0.000 0.871 55 D CB -0.487 40.195 40.800 -0.197 0.000 0.925 55 D HN 0.692 nan 8.370 nan 0.000 0.485 56 I N -2.225 118.489 120.570 0.240 0.000 2.756 56 I HA -0.137 4.033 4.170 -0.001 0.000 0.262 56 I C 1.772 178.055 176.117 0.277 0.000 1.225 56 I CA 0.948 62.501 61.300 0.423 0.000 1.472 56 I CB -0.216 37.912 38.000 0.213 0.000 1.094 56 I HN -0.099 nan 8.210 nan 0.000 0.454 57 L N 0.974 122.171 121.223 -0.043 0.000 2.408 57 L HA 0.040 4.380 4.340 -0.001 0.000 0.215 57 L C 2.773 179.546 176.870 -0.161 0.000 1.081 57 L CA 0.994 55.592 54.840 -0.404 0.000 0.840 57 L CB -0.702 40.960 42.059 -0.661 0.000 1.002 57 L HN 0.366 nan 8.230 nan 0.000 0.468 58 T N -3.167 111.531 114.554 0.240 0.000 2.788 58 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 58 T C 1.864 176.744 174.700 0.300 0.000 1.044 58 T CA 1.750 64.111 62.100 0.436 0.000 1.139 58 T CB -0.882 68.308 68.868 0.538 0.000 0.867 58 T HN 0.410 nan 8.240 nan 0.000 0.454 59 T N -0.384 114.277 114.554 0.179 0.000 3.113 59 T HA 0.122 4.471 4.350 -0.001 0.000 0.263 59 T C 1.790 176.529 174.700 0.065 0.000 1.143 59 T CA 0.460 62.590 62.100 0.050 0.000 1.090 59 T CB -0.595 68.245 68.868 -0.047 0.000 0.922 59 T HN 0.298 nan 8.240 nan 0.000 0.521 60 V N -0.274 119.695 119.914 0.091 0.000 2.599 60 V HA 0.249 4.369 4.120 -0.001 0.000 0.245 60 V C 1.292 177.507 176.094 0.201 0.000 1.046 60 V CA 0.286 62.708 62.300 0.202 0.000 1.065 60 V CB -0.662 31.242 31.823 0.135 0.000 0.703 60 V HN 0.442 nan 8.190 nan 0.000 0.464 66 R N 1.948 122.332 120.500 -0.194 0.000 2.339 66 R HA 0.197 4.537 4.340 -0.001 0.000 0.199 66 R C 1.372 177.366 176.300 -0.510 0.000 1.018 66 R CA 0.441 56.166 56.100 -0.624 0.000 1.036 66 R CB -0.415 28.884 30.300 -1.668 0.000 0.899 66 R HN 0.441 nan 8.270 nan 0.000 0.473 67 V N -0.089 119.642 119.914 -0.304 0.000 2.626 67 V HA -0.087 4.032 4.120 -0.001 0.000 0.252 67 V C 0.244 176.079 176.094 -0.431 0.000 1.067 67 V CA 1.232 63.338 62.300 -0.324 0.000 1.081 67 V CB -0.241 31.308 31.823 -0.456 0.000 0.686 67 V HN 0.210 nan 8.190 nan 0.000 0.468 68 F N 1.236 121.135 119.950 -0.086 0.000 2.640 68 F HA 0.605 5.131 4.527 -0.001 0.000 0.354 68 F C 0.335 176.107 175.800 -0.047 0.000 1.213 68 F CA 0.311 58.283 58.000 -0.046 0.000 1.314 68 F CB -0.117 38.880 39.000 -0.005 0.000 1.679 68 F HN 0.130 nan 8.300 nan 0.000 0.622 69 A N 1.680 124.546 122.820 0.076 0.000 2.459 69 A HA 0.394 4.714 4.320 -0.001 0.000 0.296 69 A C -0.711 176.920 177.584 0.079 0.000 1.039 69 A CA -0.997 51.047 52.037 0.010 0.000 0.698 69 A CB 1.109 20.085 19.000 -0.040 0.000 1.261 69 A HN 0.310 nan 8.150 nan 0.000 0.405 70 K N 2.704 123.104 120.400 -0.000 0.000 2.336 70 K HA 0.239 4.559 4.320 -0.001 0.000 0.290 70 K C -1.505 175.106 176.600 0.018 0.000 1.067 70 K CA 0.298 56.631 56.287 0.076 0.000 0.962 70 K CB 0.006 32.549 32.500 0.071 0.000 1.008 70 K HN 0.633 nan 8.250 nan 0.000 0.467 71 Y N 5.164 125.504 120.300 0.066 0.000 2.328 71 Y HA 0.258 4.808 4.550 -0.001 0.000 0.337 71 Y C -1.656 174.282 175.900 0.064 0.000 1.008 71 Y CA -1.911 56.218 58.100 0.048 0.000 1.129 71 Y CB 1.103 39.583 38.460 0.032 0.000 1.185 71 Y HN 0.652 nan 8.280 nan 0.000 0.476 72 P HA 0.203 nan 4.420 nan 0.000 0.274 72 P C 0.705 178.080 177.300 0.125 0.000 1.256 72 P CA 0.073 63.244 63.100 0.119 0.000 0.795 72 P CB 0.692 32.442 31.700 0.082 0.000 1.038 73 E N 1.074 121.328 120.200 0.089 0.000 2.153 73 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 73 E C 1.293 177.927 176.600 0.057 0.000 0.988 73 E CA 1.641 58.083 56.400 0.069 0.000 0.811 73 E CB -1.288 28.442 29.700 0.051 0.000 0.746 73 E HN 0.699 nan 8.360 nan 0.000 0.466 74 N N 0.092 118.827 118.700 0.058 0.000 2.467 74 N HA 0.069 4.809 4.740 -0.001 0.000 0.184 74 N C 0.345 175.878 175.510 0.038 0.000 1.106 74 N CA 0.272 53.350 53.050 0.047 0.000 0.892 74 N CB 0.100 38.618 38.487 0.051 0.000 0.969 74 N HN 0.466 nan 8.380 nan 0.000 0.454 75 I N 1.075 121.673 120.570 0.047 0.000 2.433 75 I HA 0.226 4.396 4.170 -0.001 0.000 0.292 75 I C -0.184 175.931 176.117 -0.004 0.000 1.001 75 I CA -1.239 60.067 61.300 0.009 0.000 1.119 75 I CB 2.551 40.545 38.000 -0.010 0.000 1.289 75 I HN -0.309 nan 8.210 nan 0.000 0.438 76 V N 4.544 124.410 119.914 -0.080 0.000 2.529 76 V HA -0.051 4.068 4.120 -0.001 0.000 0.292 76 V C 0.301 176.219 176.094 -0.292 0.000 1.028 76 V CA 0.357 62.580 62.300 -0.128 0.000 1.074 76 V CB 0.635 32.402 31.823 -0.093 0.000 0.958 76 V HN 0.667 nan 8.190 nan 0.000 0.481 77 D N 3.788 123.966 120.400 -0.370 0.000 2.456 77 D HA 0.082 4.721 4.640 -0.001 0.000 0.219 77 D C 0.566 176.588 176.300 -0.462 0.000 1.126 77 D CA -0.300 53.291 54.000 -0.681 0.000 0.890 77 D CB 0.543 41.027 40.800 -0.527 0.000 1.025 77 D HN 0.591 nan 8.370 nan 0.000 0.511 78 Y N 3.648 123.534 120.300 -0.690 0.000 2.207 78 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 78 Y C 1.102 176.518 175.900 -0.808 0.000 1.156 78 Y CA 1.784 59.418 58.100 -0.776 0.000 1.182 78 Y CB -0.041 37.778 38.460 -1.068 0.000 0.979 78 Y HN 0.350 nan 8.280 nan 0.000 0.521 79 F N -0.399 119.325 119.950 -0.377 0.000 2.219 79 F HA 0.020 4.546 4.527 -0.001 0.000 0.294 79 F C 2.215 177.919 175.800 -0.160 0.000 1.086 79 F CA 0.986 58.722 58.000 -0.439 0.000 1.330 79 F CB -0.475 38.262 39.000 -0.439 0.000 1.047 79 F HN -0.258 nan 8.300 nan 0.000 0.495 80 K N 0.271 120.687 120.400 0.026 0.000 2.211 80 K HA -0.155 4.165 4.320 -0.001 0.000 0.203 80 K C 1.979 178.620 176.600 0.069 0.000 1.050 80 K CA 1.006 57.346 56.287 0.087 0.000 0.945 80 K CB -0.275 32.216 32.500 -0.015 0.000 0.732 80 K HN 0.379 nan 8.250 nan 0.000 0.451 81 Q N 0.309 120.051 119.800 -0.096 0.000 2.170 81 Q HA -0.133 4.207 4.340 -0.001 0.000 0.203 81 Q C 2.148 178.057 176.000 -0.152 0.000 0.976 81 Q CA 1.783 57.504 55.803 -0.137 0.000 0.858 81 Q CB -0.016 28.575 28.738 -0.246 0.000 0.907 81 Q HN 0.345 nan 8.270 nan 0.000 0.433 82 S N -0.553 114.996 115.700 -0.252 0.000 2.447 82 S HA -0.048 4.422 4.470 -0.001 0.000 0.233 82 S C 0.487 174.903 174.600 -0.306 0.000 1.006 82 S CA 0.107 58.091 58.200 -0.360 0.000 0.957 82 S CB -0.163 62.729 63.200 -0.513 0.000 0.773 82 S HN 0.093 nan 8.310 nan 0.000 0.507 83 F N 2.478 122.439 119.950 0.018 0.000 2.370 83 F HA 0.417 4.944 4.527 -0.000 0.000 0.324 83 F C -1.023 174.790 175.800 0.022 0.000 1.116 83 F CA -2.280 55.757 58.000 0.062 0.000 1.123 83 F CB 0.674 39.745 39.000 0.119 0.000 1.238 83 F HN -0.101 nan 8.300 nan 0.000 0.536 84 P HA -0.073 nan 4.420 nan 0.000 0.229 84 P C 0.728 178.160 177.300 0.221 0.000 1.160 84 P CA 1.099 64.368 63.100 0.282 0.000 0.777 84 P CB 0.248 32.034 31.700 0.143 0.000 0.814 85 E N 0.417 120.654 120.200 0.061 0.000 2.070 85 E HA 0.073 4.423 4.350 -0.001 0.000 0.197 85 E C 1.421 177.968 176.600 -0.088 0.000 1.004 85 E CA 1.703 58.096 56.400 -0.012 0.000 0.805 85 E CB -0.841 28.827 29.700 -0.053 0.000 0.744 85 E HN 0.369 nan 8.360 nan 0.000 0.451 86 G N -1.157 107.422 108.800 -0.369 0.000 2.526 86 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.250 86 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.250 86 G C -0.996 173.705 174.900 -0.330 0.000 1.289 86 G CA -0.470 44.191 45.100 -0.731 0.000 0.947 86 G HN 0.409 nan 8.290 nan 0.000 0.517 87 Y N -1.787 118.304 120.300 -0.348 0.000 2.670 87 Y HA 0.852 5.402 4.550 -0.001 0.000 0.334 87 Y C -0.032 175.879 175.900 0.018 0.000 1.185 87 Y CA -0.337 57.697 58.100 -0.110 0.000 1.053 87 Y CB 1.225 39.668 38.460 -0.028 0.000 1.298 87 Y HN 1.770 nan 8.280 nan 0.000 0.459 88 S N 1.239 116.963 115.700 0.039 0.000 2.599 88 S HA 0.793 5.262 4.470 -0.001 0.000 0.287 88 S C -1.464 173.255 174.600 0.198 0.000 1.105 88 S CA -0.684 57.451 58.200 -0.108 0.000 0.899 88 S CB 1.955 65.089 63.200 -0.108 0.000 1.100 88 S HN 1.317 nan 8.310 nan 0.000 0.482 89 W N 0.232 121.537 121.300 0.008 0.000 2.962 89 W HA 0.778 5.437 4.660 -0.001 0.000 0.341 89 W C -1.506 174.950 176.519 -0.106 0.000 1.155 89 W CA -0.833 56.508 57.345 -0.006 0.000 1.165 89 W CB 0.793 30.265 29.460 0.021 0.000 1.435 89 W HN 0.729 nan 8.180 nan 0.000 0.546 90 E N 1.777 122.134 120.200 0.262 0.000 2.288 90 E HA 0.626 4.976 4.350 -0.001 0.000 0.268 90 E C -1.165 175.541 176.600 0.176 0.000 0.885 90 E CA -1.110 55.377 56.400 0.145 0.000 0.767 90 E CB 3.361 33.063 29.700 0.003 0.000 1.220 90 E HN 0.378 nan 8.360 nan 0.000 0.427 91 R N 1.149 121.728 120.500 0.131 0.000 2.584 91 R HA 0.368 4.708 4.340 -0.001 0.000 0.276 91 R C -1.488 174.736 176.300 -0.127 0.000 1.046 91 R CA -0.502 55.571 56.100 -0.045 0.000 0.906 91 R CB 1.588 31.819 30.300 -0.115 0.000 1.215 91 R HN 0.716 nan 8.270 nan 0.000 0.449 92 S N 3.992 119.593 115.700 -0.166 0.000 2.475 92 S HA 0.562 5.031 4.470 -0.001 0.000 0.298 92 S C -0.197 174.257 174.600 -0.244 0.000 1.119 92 S CA -0.870 57.225 58.200 -0.175 0.000 1.085 92 S CB 1.460 64.589 63.200 -0.118 0.000 1.028 92 S HN 0.573 nan 8.310 nan 0.000 0.489 93 M N 3.722 123.167 119.600 -0.259 0.000 2.018 93 M HA 0.352 4.831 4.480 -0.001 0.000 0.311 93 M C -0.526 175.665 176.300 -0.183 0.000 0.928 93 M CA -0.367 54.738 55.300 -0.325 0.000 0.911 93 M CB 1.358 33.676 32.600 -0.471 0.000 1.447 93 M HN 0.667 nan 8.290 nan 0.000 0.407 94 N N 3.129 121.729 118.700 -0.167 0.000 2.485 94 N HA 0.258 4.998 4.740 -0.001 0.000 0.243 94 N C -1.711 173.719 175.510 -0.132 0.000 0.987 94 N CA -0.090 52.904 53.050 -0.093 0.000 0.940 94 N CB 0.645 39.097 38.487 -0.058 0.000 1.122 94 N HN 0.417 nan 8.380 nan 0.000 0.509 95 Y N 0.936 121.232 120.300 -0.008 0.000 2.307 95 Y HA 0.075 4.624 4.550 -0.001 0.000 0.324 95 Y C 1.916 177.794 175.900 -0.036 0.000 1.238 95 Y CA -0.396 57.683 58.100 -0.035 0.000 1.280 95 Y CB 1.008 39.518 38.460 0.084 0.000 1.248 95 Y HN 0.534 nan 8.280 nan 0.000 0.508 96 E N -0.290 119.956 120.200 0.077 0.000 2.265 96 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 96 E C 0.303 176.997 176.600 0.156 0.000 0.996 96 E CA 1.511 57.968 56.400 0.094 0.000 0.832 96 E CB -0.163 29.584 29.700 0.078 0.000 0.756 96 E HN 0.750 nan 8.360 nan 0.000 0.491 97 D N -0.391 120.163 120.400 0.258 0.000 2.342 97 D HA 0.120 4.760 4.640 -0.001 0.000 0.221 97 D C 1.264 177.627 176.300 0.105 0.000 1.101 97 D CA 0.378 54.500 54.000 0.204 0.000 0.837 97 D CB 0.529 41.490 40.800 0.268 0.000 0.938 97 D HN 0.348 nan 8.370 nan 0.000 0.508 98 G N -0.621 108.219 108.800 0.067 0.000 2.194 98 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.236 98 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.236 98 G C 0.683 175.496 174.900 -0.145 0.000 0.987 98 G CA -0.147 44.941 45.100 -0.021 0.000 0.635 98 G HN 0.763 nan 8.290 nan 0.000 0.520 99 G N 0.137 108.775 108.800 -0.269 0.000 2.365 99 G HA2 0.509 4.469 3.960 -0.001 0.000 0.249 99 G HA3 0.509 4.469 3.960 -0.001 0.000 0.249 99 G C -0.089 174.513 174.900 -0.495 0.000 1.288 99 G CA 0.084 44.620 45.100 -0.941 0.000 0.887 99 G HN 0.780 nan 8.290 nan 0.000 0.524 100 I N 1.205 121.495 120.570 -0.468 0.000 2.499 100 I HA 0.251 4.421 4.170 -0.001 0.000 0.288 100 I C -0.524 175.540 176.117 -0.088 0.000 1.048 100 I CA -0.686 60.532 61.300 -0.137 0.000 1.062 100 I CB 2.274 40.202 38.000 -0.119 0.000 1.238 100 I HN 0.295 nan 8.210 nan 0.000 0.426 101 C N 4.578 123.888 119.300 0.016 0.000 2.322 101 C HA 0.496 4.956 4.460 -0.001 0.000 0.324 101 C C -0.037 174.780 174.990 -0.289 0.000 1.284 101 C CA -0.717 58.202 59.018 -0.165 0.000 1.606 101 C CB 0.593 28.269 27.740 -0.106 0.000 2.251 101 C HN 0.616 nan 8.230 nan 0.000 0.502 102 N N 1.727 120.213 118.700 -0.356 0.000 2.399 102 N HA 0.791 5.531 4.740 -0.001 0.000 0.295 102 N C -0.536 174.760 175.510 -0.358 0.000 1.048 102 N CA 0.005 52.885 53.050 -0.284 0.000 0.886 102 N CB 1.869 40.241 38.487 -0.191 0.000 1.185 102 N HN 0.897 nan 8.380 nan 0.000 0.487 103 A N 0.463 123.161 122.820 -0.203 0.000 2.539 103 A HA 0.813 5.133 4.320 -0.001 0.000 0.296 103 A C -0.561 176.953 177.584 -0.116 0.000 1.073 103 A CA -0.642 51.323 52.037 -0.120 0.000 0.700 103 A CB 1.180 20.218 19.000 0.062 0.000 1.296 103 A HN 0.607 nan 8.150 nan 0.000 0.405 104 T N -0.712 113.654 114.554 -0.313 0.000 2.903 104 T HA 0.725 5.074 4.350 -0.001 0.000 0.299 104 T C -1.120 173.058 174.700 -0.870 0.000 1.093 104 T CA -0.802 60.962 62.100 -0.560 0.000 1.002 104 T CB 1.825 70.500 68.868 -0.321 0.000 1.127 104 T HN 0.680 nan 8.240 nan 0.000 0.488 105 N N 0.930 118.854 118.700 -1.293 0.000 2.430 105 N HA 0.387 5.127 4.740 -0.001 0.000 0.290 105 N C -2.239 172.837 175.510 -0.723 0.000 1.063 105 N CA -0.463 51.963 53.050 -1.040 0.000 0.883 105 N CB 2.280 39.933 38.487 -1.389 0.000 1.465 105 N HN 0.853 nan 8.380 nan 0.000 0.493 106 D N 3.146 123.313 120.400 -0.390 0.000 2.373 106 D HA 0.402 5.041 4.640 -0.001 0.000 0.227 106 D C -0.499 175.712 176.300 -0.148 0.000 1.091 106 D CA -0.237 53.612 54.000 -0.250 0.000 0.840 106 D CB 0.495 41.210 40.800 -0.142 0.000 1.060 106 D HN 0.456 nan 8.370 nan 0.000 0.502 107 I N 3.715 124.173 120.570 -0.188 0.000 2.339 107 I HA 0.307 4.477 4.170 -0.001 0.000 0.290 107 I C 0.573 176.799 176.117 0.181 0.000 0.994 107 I CA -0.515 60.805 61.300 0.033 0.000 1.191 107 I CB 1.587 39.529 38.000 -0.096 0.000 1.343 107 I HN 0.358 nan 8.210 nan 0.000 0.458 108 T N 3.651 118.386 114.554 0.302 0.000 2.940 108 T HA 0.746 5.096 4.350 -0.001 0.000 0.288 108 T C -0.809 174.134 174.700 0.406 0.000 1.045 108 T CA -0.871 61.410 62.100 0.301 0.000 1.018 108 T CB 2.248 71.212 68.868 0.160 0.000 1.151 108 T HN 0.283 nan 8.240 nan 0.000 0.529 109 L N 1.428 122.838 121.223 0.312 0.000 2.376 109 L HA 0.675 5.014 4.340 -0.001 0.000 0.275 109 L C -1.630 175.270 176.870 0.051 0.000 0.987 109 L CA -0.362 54.565 54.840 0.144 0.000 0.828 109 L CB 1.674 43.822 42.059 0.148 0.000 1.249 109 L HN 0.835 nan 8.230 nan 0.000 0.409 110 D N 4.179 124.570 120.400 -0.014 0.000 2.454 110 D HA 0.601 5.241 4.640 -0.001 0.000 0.247 110 D C 0.693 176.959 176.300 -0.057 0.000 1.129 110 D CA 0.959 54.949 54.000 -0.017 0.000 0.877 110 D CB 1.224 42.025 40.800 0.001 0.000 1.082 110 D HN 0.902 nan 8.370 nan 0.000 0.537 111 G N 4.785 113.553 108.800 -0.054 0.000 2.574 111 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.301 111 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.301 111 G C 0.580 175.408 174.900 -0.120 0.000 1.166 111 G CA 0.615 45.676 45.100 -0.064 0.000 0.971 111 G HN 0.609 nan 8.290 nan 0.000 0.542 112 D N 0.066 120.394 120.400 -0.121 0.000 2.368 112 D HA 0.329 4.968 4.640 -0.001 0.000 0.218 112 D C 0.545 176.707 176.300 -0.229 0.000 1.112 112 D CA 0.531 54.432 54.000 -0.166 0.000 0.834 112 D CB -0.272 40.480 40.800 -0.080 0.000 0.953 112 D HN 0.654 nan 8.370 nan 0.000 0.505 113 C N 1.322 120.489 119.300 -0.221 0.000 2.319 113 C HA 0.512 4.972 4.460 -0.001 0.000 0.323 113 C C -0.675 174.194 174.990 -0.201 0.000 1.277 113 C CA -0.792 58.126 59.018 -0.167 0.000 1.517 113 C CB -0.887 26.812 27.740 -0.068 0.000 2.206 113 C HN 0.228 nan 8.230 nan 0.000 0.486 114 Y N 5.246 125.550 120.300 0.008 0.000 2.359 114 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 114 Y C 0.698 176.590 175.900 -0.012 0.000 1.143 114 Y CA -0.033 58.103 58.100 0.060 0.000 1.318 114 Y CB 0.538 39.111 38.460 0.188 0.000 1.234 114 Y HN 0.469 nan 8.280 nan 0.000 0.522 115 I N 4.222 124.942 120.570 0.251 0.000 2.389 115 I HA 0.224 4.394 4.170 -0.001 0.000 0.288 115 I C -1.224 175.093 176.117 0.334 0.000 0.999 115 I CA -0.944 60.447 61.300 0.151 0.000 1.129 115 I CB 0.818 38.886 38.000 0.113 0.000 1.288 115 I HN 0.410 nan 8.210 nan 0.000 0.444 116 Y N 4.063 124.435 120.300 0.120 0.000 2.341 116 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 116 Y C 0.207 176.127 175.900 0.033 0.000 1.014 116 Y CA -1.705 56.438 58.100 0.071 0.000 1.111 116 Y CB 1.063 39.588 38.460 0.109 0.000 1.194 116 Y HN 0.496 nan 8.280 nan 0.000 0.462 117 E N 4.018 124.296 120.200 0.129 0.000 2.102 117 E HA 0.522 4.872 4.350 -0.001 0.000 0.263 117 E C -1.376 175.201 176.600 -0.039 0.000 0.894 117 E CA -0.255 56.169 56.400 0.041 0.000 0.746 117 E CB 0.592 30.292 29.700 0.000 0.000 1.129 117 E HN 0.631 nan 8.360 nan 0.000 0.416 118 I N 3.596 124.164 120.570 -0.003 0.000 2.441 118 I HA 0.445 4.614 4.170 -0.001 0.000 0.295 118 I C -0.217 175.864 176.117 -0.060 0.000 0.994 118 I CA -0.936 60.325 61.300 -0.065 0.000 1.144 118 I CB 1.753 39.770 38.000 0.028 0.000 1.314 118 I HN 0.332 nan 8.210 nan 0.000 0.445 119 R N 5.433 125.872 120.500 -0.102 0.000 2.599 119 R HA 0.587 4.926 4.340 -0.001 0.000 0.295 119 R C -2.000 174.296 176.300 -0.007 0.000 0.963 119 R CA -0.493 55.565 56.100 -0.070 0.000 0.883 119 R CB 1.233 31.471 30.300 -0.102 0.000 1.171 119 R HN 0.472 nan 8.270 nan 0.000 0.450 120 F N 3.415 123.278 119.950 -0.145 0.000 2.557 120 F HA 0.500 5.027 4.527 0.000 0.000 0.316 120 F C -1.425 174.340 175.800 -0.059 0.000 1.141 120 F CA -0.542 57.407 58.000 -0.084 0.000 0.922 120 F CB 1.935 40.915 39.000 -0.033 0.000 1.194 120 F HN 0.518 nan 8.300 nan 0.000 0.443 121 D N 4.606 124.772 120.400 -0.391 0.000 2.602 121 D HA 0.363 5.002 4.640 -0.001 0.000 0.245 121 D C -0.663 175.484 176.300 -0.256 0.000 1.325 121 D CA -0.374 53.517 54.000 -0.182 0.000 0.952 121 D CB 2.105 42.836 40.800 -0.116 0.000 1.317 121 D HN 0.766 nan 8.370 nan 0.000 0.577 122 G N 0.539 109.315 108.800 -0.041 0.000 2.461 122 G HA2 0.635 4.594 3.960 -0.001 0.000 0.323 122 G HA3 0.635 4.594 3.960 -0.001 0.000 0.323 122 G C -0.153 174.827 174.900 0.133 0.000 1.229 122 G CA -0.588 44.573 45.100 0.102 0.000 0.941 122 G HN 0.317 nan 8.290 nan 0.000 0.477 123 V N -0.345 119.577 119.914 0.013 0.000 3.130 123 V HA 0.688 4.808 4.120 -0.001 0.000 0.310 123 V C 0.262 176.256 176.094 -0.168 0.000 1.158 123 V CA -1.205 61.084 62.300 -0.018 0.000 1.029 123 V CB 1.869 33.670 31.823 -0.036 0.000 1.057 123 V HN 0.740 nan 8.190 nan 0.000 0.436 124 N N -0.482 118.173 118.700 -0.075 0.000 2.741 124 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 124 N C -0.682 174.733 175.510 -0.159 0.000 1.115 124 N CA 1.083 54.071 53.050 -0.104 0.000 0.724 124 N CB -1.471 36.942 38.487 -0.123 0.000 1.090 124 N HN 0.757 nan 8.380 nan 0.000 0.558 125 F N 1.415 121.361 119.950 -0.007 0.000 2.472 125 F HA 0.248 4.775 4.527 0.001 0.000 0.364 125 F C -1.323 174.467 175.800 -0.016 0.000 1.090 125 F CA -1.591 56.397 58.000 -0.021 0.000 1.188 125 F CB 0.310 39.272 39.000 -0.064 0.000 1.105 125 F HN -0.120 nan 8.300 nan 0.000 0.536 126 P HA 0.054 nan 4.420 nan 0.000 0.268 126 P C 0.173 177.513 177.300 0.066 0.000 1.205 126 P CA 0.051 63.200 63.100 0.082 0.000 0.771 126 P CB 0.933 32.669 31.700 0.061 0.000 0.858 127 A N 3.640 126.485 122.820 0.041 0.000 1.978 127 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 127 A C 1.486 179.067 177.584 -0.005 0.000 1.170 127 A CA 1.943 53.992 52.037 0.019 0.000 0.636 127 A CB -1.062 17.947 19.000 0.015 0.000 0.810 127 A HN 0.709 nan 8.150 nan 0.000 0.448 128 N N -0.144 118.552 118.700 -0.006 0.000 2.270 128 N HA 0.188 4.927 4.740 -0.001 0.000 0.198 128 N C 0.652 176.133 175.510 -0.049 0.000 1.117 128 N CA 0.541 53.577 53.050 -0.025 0.000 0.845 128 N CB -0.643 37.835 38.487 -0.015 0.000 0.980 128 N HN 0.257 nan 8.380 nan 0.000 0.486 129 G N 1.152 109.923 108.800 -0.049 0.000 2.537 129 G HA2 0.302 4.262 3.960 -0.001 0.000 0.273 129 G HA3 0.302 4.262 3.960 -0.001 0.000 0.273 129 G C -1.430 173.341 174.900 -0.215 0.000 1.189 129 G CA -1.178 43.854 45.100 -0.113 0.000 0.881 129 G HN -0.011 nan 8.290 nan 0.000 0.535 130 P HA -0.085 nan 4.420 nan 0.000 0.222 130 P C 1.832 178.919 177.300 -0.355 0.000 1.147 130 P CA 0.406 63.260 63.100 -0.410 0.000 0.790 130 P CB 0.199 31.530 31.700 -0.615 0.000 0.780 131 V N 0.018 119.707 119.914 -0.374 0.000 2.255 131 V HA -0.181 3.939 4.120 -0.001 0.000 0.243 131 V C 2.581 178.516 176.094 -0.266 0.000 1.038 131 V CA 1.710 63.790 62.300 -0.367 0.000 1.008 131 V CB -1.068 30.355 31.823 -0.666 0.000 0.645 131 V HN 0.024 nan 8.190 nan 0.000 0.449 132 M N -0.497 118.984 119.600 -0.200 0.000 2.394 132 M HA -0.047 4.433 4.480 -0.001 0.000 0.264 132 M C 1.926 178.160 176.300 -0.110 0.000 1.073 132 M CA 1.206 56.437 55.300 -0.115 0.000 1.111 132 M CB -1.019 31.552 32.600 -0.048 0.000 1.401 132 M HN 0.343 nan 8.290 nan 0.000 0.448 133 Q N 0.712 120.434 119.800 -0.130 0.000 2.403 133 Q HA 0.070 4.410 4.340 -0.001 0.000 0.203 133 Q C 0.040 175.962 176.000 -0.130 0.000 0.932 133 Q CA 0.102 55.836 55.803 -0.116 0.000 0.945 133 Q CB 0.104 28.774 28.738 -0.113 0.000 1.045 133 Q HN 0.480 nan 8.270 nan 0.000 0.511 134 K N 0.418 120.720 120.400 -0.163 0.000 3.148 134 K HA -0.223 4.097 4.320 -0.001 0.000 0.267 134 K C 0.468 176.977 176.600 -0.152 0.000 0.996 134 K CA 0.438 56.618 56.287 -0.179 0.000 0.737 134 K CB -1.080 31.319 32.500 -0.169 0.000 1.308 134 K HN 0.101 nan 8.250 nan 0.000 0.470 135 R N 1.132 121.534 120.500 -0.165 0.000 2.546 135 R HA 0.013 4.353 4.340 -0.001 0.000 0.320 135 R C 0.164 176.377 176.300 -0.145 0.000 1.021 135 R CA 0.415 56.432 56.100 -0.138 0.000 1.088 135 R CB 0.548 30.766 30.300 -0.136 0.000 1.278 135 R HN 0.382 nan 8.270 nan 0.000 0.557 136 T N -3.271 111.183 114.554 -0.166 0.000 2.909 136 T HA 0.269 4.618 4.350 -0.001 0.000 0.286 136 T C 0.991 175.612 174.700 -0.130 0.000 1.002 136 T CA -0.849 61.151 62.100 -0.167 0.000 1.074 136 T CB 2.098 70.835 68.868 -0.217 0.000 0.984 136 T HN -0.160 nan 8.240 nan 0.000 0.495 137 V N 1.682 121.529 119.914 -0.111 0.000 2.806 137 V HA 0.344 4.463 4.120 -0.001 0.000 0.239 137 V C 0.616 176.691 176.094 -0.032 0.000 1.113 137 V CA 1.072 63.341 62.300 -0.052 0.000 1.137 137 V CB -0.468 31.334 31.823 -0.035 0.000 0.865 137 V HN 1.150 nan 8.190 nan 0.000 0.482 138 K N -1.672 118.694 120.400 -0.056 0.000 2.685 138 K HA 0.209 4.528 4.320 -0.001 0.000 0.290 138 K C -2.102 174.492 176.600 -0.010 0.000 1.018 138 K CA -0.839 55.451 56.287 0.005 0.000 0.860 138 K CB 0.555 33.121 32.500 0.111 0.000 1.498 138 K HN 0.010 nan 8.250 nan 0.000 0.390 139 W N 2.199 123.588 121.300 0.148 0.000 2.238 139 W HA 0.199 4.859 4.660 -0.001 0.000 0.321 139 W C 0.421 177.040 176.519 0.167 0.000 1.293 139 W CA -0.188 57.247 57.345 0.149 0.000 1.204 139 W CB 0.752 30.286 29.460 0.124 0.000 1.167 139 W HN 0.308 nan 8.180 nan 0.000 0.553 140 E N 3.483 123.936 120.200 0.421 0.000 2.390 140 E HA 0.115 4.465 4.350 -0.001 0.000 0.261 140 E C -1.943 174.830 176.600 0.289 0.000 1.076 140 E CA -1.640 54.946 56.400 0.310 0.000 0.905 140 E CB -0.201 29.639 29.700 0.233 0.000 0.984 140 E HN 0.026 nan 8.360 nan 0.000 0.427 141 P HA -0.047 nan 4.420 nan 0.000 0.266 141 P C -0.516 176.859 177.300 0.125 0.000 1.193 141 P CA 0.355 63.580 63.100 0.208 0.000 0.770 141 P CB 0.557 32.297 31.700 0.067 0.000 0.836 142 S N 0.281 116.053 115.700 0.120 0.000 2.661 142 S HA 0.734 5.203 4.470 -0.001 0.000 0.285 142 S C -0.987 173.670 174.600 0.096 0.000 1.138 142 S CA -0.642 57.595 58.200 0.061 0.000 0.855 142 S CB 1.356 64.532 63.200 -0.039 0.000 1.136 142 S HN 0.234 nan 8.310 nan 0.000 0.484 143 T N 1.415 116.014 114.554 0.074 0.000 2.864 143 T HA 0.428 4.778 4.350 -0.001 0.000 0.299 143 T C -0.775 173.993 174.700 0.114 0.000 1.011 143 T CA -0.460 61.707 62.100 0.112 0.000 0.975 143 T CB 1.069 69.998 68.868 0.101 0.000 0.962 143 T HN 0.729 nan 8.240 nan 0.000 0.448 144 E N 2.630 122.913 120.200 0.139 0.000 2.313 144 E HA 0.290 4.640 4.350 -0.001 0.000 0.276 144 E C -0.724 175.880 176.600 0.007 0.000 1.031 144 E CA -0.674 55.774 56.400 0.079 0.000 0.857 144 E CB 0.563 30.353 29.700 0.149 0.000 1.040 144 E HN 0.242 nan 8.360 nan 0.000 0.408 145 K N 3.573 123.949 120.400 -0.039 0.000 2.265 145 K HA 0.364 4.684 4.320 -0.001 0.000 0.267 145 K C -1.195 175.207 176.600 -0.329 0.000 0.994 145 K CA -0.399 55.733 56.287 -0.257 0.000 0.860 145 K CB 1.109 33.564 32.500 -0.075 0.000 1.099 145 K HN 0.310 nan 8.250 nan 0.000 0.448 146 L N 4.676 125.482 121.223 -0.694 0.000 2.341 146 L HA 0.564 4.903 4.340 -0.001 0.000 0.278 146 L C -1.000 175.553 176.870 -0.529 0.000 1.005 146 L CA -0.718 53.776 54.840 -0.576 0.000 0.818 146 L CB 0.643 42.272 42.059 -0.716 0.000 1.259 146 L HN 0.596 nan 8.230 nan 0.000 0.418 147 Y N 0.556 120.645 120.300 -0.352 0.000 2.571 147 Y HA 0.798 5.347 4.550 -0.001 0.000 0.341 147 Y C -0.976 174.865 175.900 -0.099 0.000 1.076 147 Y CA -1.614 56.387 58.100 -0.165 0.000 1.029 147 Y CB 0.949 39.417 38.460 0.014 0.000 1.308 147 Y HN 0.147 nan 8.280 nan 0.000 0.461 148 V N 3.635 123.566 119.914 0.028 0.000 2.583 148 V HA 0.538 4.658 4.120 -0.001 0.000 0.287 148 V C -0.110 176.003 176.094 0.031 0.000 1.051 148 V CA -0.376 61.894 62.300 -0.051 0.000 1.010 148 V CB 1.190 33.001 31.823 -0.019 0.000 0.988 148 V HN 0.850 nan 8.190 nan 0.000 0.478 149 R N 2.656 123.133 120.500 -0.038 0.000 2.566 149 R HA 0.320 4.660 4.340 -0.001 0.000 0.271 149 R C -1.065 175.227 176.300 -0.013 0.000 1.071 149 R CA -0.523 55.586 56.100 0.015 0.000 0.915 149 R CB 1.325 31.657 30.300 0.053 0.000 1.228 149 R HN 0.804 nan 8.270 nan 0.000 0.449 150 D N 3.018 123.421 120.400 0.005 0.000 2.751 150 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 150 D C 0.707 177.006 176.300 -0.001 0.000 1.149 150 D CA 1.940 55.941 54.000 0.002 0.000 0.682 150 D CB -1.092 39.707 40.800 -0.001 0.000 1.068 150 D HN 1.070 nan 8.370 nan 0.000 0.429 151 G N -2.050 106.749 108.800 -0.001 0.000 2.189 151 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.267 151 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.267 151 G C 0.508 175.416 174.900 0.013 0.000 0.975 151 G CA 1.314 46.419 45.100 0.008 0.000 0.644 151 G HN 1.276 nan 8.290 nan 0.000 0.537 152 V N -2.854 117.045 119.914 -0.025 0.000 3.166 152 V HA 0.921 5.040 4.120 -0.001 0.000 0.317 152 V C 0.116 176.082 176.094 -0.213 0.000 1.136 152 V CA -1.536 60.729 62.300 -0.058 0.000 1.035 152 V CB 2.080 33.896 31.823 -0.012 0.000 1.110 152 V HN 0.711 nan 8.190 nan 0.000 0.450 153 L N 1.778 122.770 121.223 -0.385 0.000 2.282 153 L HA 0.610 4.950 4.340 -0.001 0.000 0.288 153 L C -0.043 176.678 176.870 -0.249 0.000 1.033 153 L CA -0.036 54.520 54.840 -0.473 0.000 0.807 153 L CB 0.948 42.426 42.059 -0.968 0.000 1.209 153 L HN 0.797 nan 8.230 nan 0.000 0.423 154 K N 3.175 123.318 120.400 -0.428 0.000 2.123 154 K HA 0.789 5.109 4.320 -0.001 0.000 0.259 154 K C -0.405 175.933 176.600 -0.437 0.000 0.960 154 K CA -0.661 55.310 56.287 -0.528 0.000 0.872 154 K CB 1.714 33.642 32.500 -0.953 0.000 1.079 154 K HN 0.811 nan 8.250 nan 0.000 0.440 155 G N 2.199 110.878 108.800 -0.202 0.000 2.737 155 G HA2 0.317 4.276 3.960 -0.001 0.000 0.290 155 G HA3 0.317 4.276 3.960 -0.001 0.000 0.290 155 G C -1.406 173.476 174.900 -0.031 0.000 1.482 155 G CA -0.470 44.618 45.100 -0.020 0.000 1.017 155 G HN 0.438 nan 8.290 nan 0.000 0.529 156 D N 0.472 120.900 120.400 0.048 0.000 2.350 156 D HA 0.614 5.254 4.640 -0.001 0.000 0.245 156 D C -0.770 175.550 176.300 0.032 0.000 1.036 156 D CA -0.395 53.649 54.000 0.073 0.000 0.848 156 D CB 2.812 43.708 40.800 0.160 0.000 1.307 156 D HN 0.336 nan 8.370 nan 0.000 0.469 157 V N 1.999 121.904 119.914 -0.015 0.000 2.777 157 V HA 0.331 4.450 4.120 -0.001 0.000 0.306 157 V C -1.376 174.607 176.094 -0.185 0.000 1.112 157 V CA -0.829 61.402 62.300 -0.116 0.000 0.917 157 V CB 2.161 33.849 31.823 -0.225 0.000 1.018 157 V HN 0.527 nan 8.190 nan 0.000 0.426 158 N N 8.119 126.743 118.700 -0.127 0.000 2.405 158 N HA 0.323 5.062 4.740 -0.001 0.000 0.260 158 N C -0.683 174.720 175.510 -0.178 0.000 1.152 158 N CA 0.003 52.982 53.050 -0.118 0.000 0.948 158 N CB 0.511 38.969 38.487 -0.047 0.000 1.111 158 N HN 0.622 nan 8.380 nan 0.000 0.485 159 M N 1.945 121.405 119.600 -0.233 0.000 2.578 159 M HA 0.634 5.113 4.480 -0.001 0.000 0.321 159 M C -0.612 175.760 176.300 0.120 0.000 1.182 159 M CA -0.966 54.217 55.300 -0.195 0.000 0.965 159 M CB 1.528 33.716 32.600 -0.685 0.000 1.694 159 M HN 0.608 nan 8.290 nan 0.000 0.461 160 A N 3.108 126.114 122.820 0.310 0.000 2.427 160 A HA 0.781 5.101 4.320 -0.001 0.000 0.298 160 A C -1.386 176.431 177.584 0.388 0.000 1.036 160 A CA -0.648 51.582 52.037 0.321 0.000 0.701 160 A CB 1.293 20.412 19.000 0.199 0.000 1.250 160 A HN 0.818 nan 8.150 nan 0.000 0.412 161 L N 1.924 123.262 121.223 0.192 0.000 2.275 161 L HA 0.449 4.788 4.340 -0.001 0.000 0.288 161 L C 0.950 177.849 176.870 0.050 0.000 1.046 161 L CA -0.415 54.398 54.840 -0.045 0.000 0.805 161 L CB 1.820 43.732 42.059 -0.245 0.000 1.193 161 L HN 0.746 nan 8.230 nan 0.000 0.426 162 S N 4.097 119.773 115.700 -0.040 0.000 2.549 162 S HA 0.436 4.906 4.470 -0.001 0.000 0.279 162 S C -0.303 174.165 174.600 -0.221 0.000 1.321 162 S CA -0.499 57.518 58.200 -0.305 0.000 1.054 162 S CB 0.215 63.325 63.200 -0.150 0.000 0.899 162 S HN 0.393 nan 8.310 nan 0.000 0.497 163 L N 3.652 124.720 121.223 -0.258 0.000 2.325 163 L HA 0.481 4.821 4.340 -0.001 0.000 0.278 163 L C 0.502 177.299 176.870 -0.121 0.000 1.023 163 L CA -0.730 54.017 54.840 -0.154 0.000 0.811 163 L CB 1.397 43.384 42.059 -0.120 0.000 1.249 163 L HN 0.686 nan 8.230 nan 0.000 0.431 164 E N 1.237 121.382 120.200 -0.092 0.000 2.351 164 E HA 0.236 4.586 4.350 -0.001 0.000 0.266 164 E C 0.868 177.436 176.600 -0.054 0.000 1.031 164 E CA 1.005 57.367 56.400 -0.062 0.000 0.911 164 E CB 0.402 30.072 29.700 -0.051 0.000 0.986 164 E HN 0.795 nan 8.360 nan 0.000 0.446 165 G N 2.735 111.510 108.800 -0.041 0.000 2.175 165 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.244 165 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.244 165 G C 0.471 175.353 174.900 -0.030 0.000 0.982 165 G CA -0.254 44.828 45.100 -0.030 0.000 0.641 165 G HN 1.367 nan 8.290 nan 0.000 0.527 166 G N -1.740 107.031 108.800 -0.048 0.000 2.515 166 G HA2 0.580 4.540 3.960 -0.001 0.000 0.686 166 G HA3 0.580 4.540 3.960 -0.001 0.000 0.686 166 G C 0.940 175.804 174.900 -0.059 0.000 1.274 166 G CA 1.066 46.139 45.100 -0.045 0.000 0.874 166 G HN 2.626 nan 8.290 nan 0.000 0.631 167 G N -0.468 108.306 108.800 -0.042 0.000 2.712 167 G HA2 0.432 4.392 3.960 -0.001 0.000 0.683 167 G HA3 0.432 4.392 3.960 -0.001 0.000 0.683 167 G C -0.629 174.194 174.900 -0.130 0.000 1.320 167 G CA 0.561 45.670 45.100 0.015 0.000 0.847 167 G HN 2.020 nan 8.290 nan 0.000 0.553 168 H N -1.547 117.574 119.070 0.085 0.000 2.894 168 H HA 0.720 5.275 4.556 -0.001 0.000 0.368 168 H C -1.077 174.373 175.328 0.203 0.000 1.181 168 H CA -0.418 55.702 56.048 0.119 0.000 1.146 168 H CB 1.991 31.811 29.762 0.098 0.000 1.839 168 H HN 0.813 nan 8.280 nan 0.000 0.557 169 Y N 1.313 121.720 120.300 0.179 0.000 2.354 169 Y HA 0.431 4.980 4.550 -0.001 0.000 0.330 169 Y C -1.220 174.812 175.900 0.221 0.000 1.011 169 Y CA -0.933 57.263 58.100 0.160 0.000 1.099 169 Y CB 0.890 39.411 38.460 0.101 0.000 1.179 169 Y HN 0.481 nan 8.280 nan 0.000 0.442 170 R N 4.219 124.661 120.500 -0.096 0.000 2.428 170 R HA 0.614 4.954 4.340 -0.001 0.000 0.294 170 R C -1.234 174.944 176.300 -0.203 0.000 1.000 170 R CA -0.430 55.624 56.100 -0.077 0.000 0.960 170 R CB 1.425 31.722 30.300 -0.006 0.000 1.076 170 R HN 0.796 nan 8.270 nan 0.000 0.475 171 C N 2.203 121.438 119.300 -0.108 0.000 2.686 171 C HA 0.388 4.847 4.460 -0.001 0.000 0.318 171 C C -1.450 173.490 174.990 -0.084 0.000 1.160 171 C CA -0.671 58.212 59.018 -0.226 0.000 1.396 171 C CB 1.466 28.973 27.740 -0.388 0.000 1.924 171 C HN 0.699 nan 8.230 nan 0.000 0.471 172 D N 4.288 124.657 120.400 -0.051 0.000 2.303 172 D HA 0.447 5.086 4.640 -0.001 0.000 0.236 172 D C -0.672 175.732 176.300 0.173 0.000 1.068 172 D CA 0.038 54.053 54.000 0.026 0.000 0.830 172 D CB 0.917 41.713 40.800 -0.007 0.000 1.109 172 D HN 0.330 nan 8.370 nan 0.000 0.496 173 F N 1.591 121.432 119.950 -0.182 0.000 2.408 173 F HA 0.351 4.877 4.527 -0.001 0.000 0.344 173 F C 0.947 176.657 175.800 -0.149 0.000 1.112 173 F CA -0.687 57.196 58.000 -0.196 0.000 1.096 173 F CB 1.060 39.909 39.000 -0.252 0.000 1.129 173 F HN -0.104 nan 8.300 nan 0.000 0.486 174 K N 2.485 122.877 120.400 -0.013 0.000 2.559 174 K HA 0.441 4.761 4.320 -0.001 0.000 0.249 174 K C -0.906 175.607 176.600 -0.144 0.000 0.958 174 K CA -0.487 55.768 56.287 -0.052 0.000 0.901 174 K CB 1.796 34.274 32.500 -0.036 0.000 1.124 174 K HN 0.529 nan 8.250 nan 0.000 0.437 175 T N 1.319 115.743 114.554 -0.216 0.000 2.855 175 T HA 0.346 4.696 4.350 -0.001 0.000 0.281 175 T C -0.229 174.212 174.700 -0.432 0.000 1.007 175 T CA -0.503 61.361 62.100 -0.394 0.000 1.009 175 T CB 1.581 70.041 68.868 -0.679 0.000 0.983 175 T HN 0.280 nan 8.240 nan 0.000 0.455 176 T N 3.156 117.493 114.554 -0.362 0.000 2.786 176 T HA 0.474 4.823 4.350 -0.001 0.000 0.283 176 T C -1.060 173.518 174.700 -0.202 0.000 0.992 176 T CA -0.492 61.453 62.100 -0.259 0.000 0.954 176 T CB 0.222 69.022 68.868 -0.112 0.000 0.934 176 T HN 0.395 nan 8.240 nan 0.000 0.440 177 Y N 2.012 122.361 120.300 0.081 0.000 2.342 177 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 177 Y C 0.744 176.774 175.900 0.216 0.000 1.067 177 Y CA -0.939 57.319 58.100 0.262 0.000 1.128 177 Y CB 1.238 39.844 38.460 0.244 0.000 1.200 177 Y HN 0.343 nan 8.280 nan 0.000 0.464 178 K N 2.478 123.178 120.400 0.500 0.000 2.616 178 K HA 0.650 4.969 4.320 -0.001 0.000 0.241 178 K C -0.814 175.970 176.600 0.307 0.000 0.961 178 K CA -0.660 55.827 56.287 0.334 0.000 0.942 178 K CB 1.685 34.292 32.500 0.179 0.000 1.153 178 K HN 0.770 nan 8.250 nan 0.000 0.452 179 A N 2.414 125.356 122.820 0.204 0.000 2.445 179 A HA 0.096 4.416 4.320 -0.001 0.000 0.242 179 A C 0.603 178.166 177.584 -0.035 0.000 1.075 179 A CA 0.038 52.035 52.037 -0.068 0.000 0.777 179 A CB 0.314 19.039 19.000 -0.458 0.000 1.013 179 A HN 0.796 nan 8.150 nan 0.000 0.493 180 K N 0.258 120.617 120.400 -0.068 0.000 2.418 180 K HA 0.000 4.320 4.320 -0.001 0.000 0.195 180 K C 0.446 177.008 176.600 -0.063 0.000 1.035 180 K CA 1.049 57.305 56.287 -0.052 0.000 1.003 180 K CB -0.017 32.449 32.500 -0.056 0.000 0.793 180 K HN 0.791 nan 8.250 nan 0.000 0.494 181 K N -1.096 119.245 120.400 -0.097 0.000 2.466 181 K HA 0.352 4.672 4.320 -0.001 0.000 0.260 181 K C -0.659 175.876 176.600 -0.107 0.000 1.011 181 K CA -0.972 55.263 56.287 -0.087 0.000 0.871 181 K CB 1.620 34.069 32.500 -0.085 0.000 1.404 181 K HN -0.335 nan 8.250 nan 0.000 0.450 182 V N 2.090 121.956 119.914 -0.080 0.000 2.479 182 V HA 0.174 4.293 4.120 -0.001 0.000 0.281 182 V C 0.212 176.239 176.094 -0.112 0.000 1.031 182 V CA -0.265 61.989 62.300 -0.077 0.000 1.038 182 V CB 0.247 32.042 31.823 -0.046 0.000 0.981 182 V HN 0.588 nan 8.190 nan 0.000 0.478 183 V N 2.336 122.162 119.914 -0.146 0.000 3.102 183 V HA 0.586 4.706 4.120 -0.001 0.000 0.312 183 V C -0.322 175.706 176.094 -0.110 0.000 1.135 183 V CA -1.127 61.061 62.300 -0.186 0.000 1.022 183 V CB 1.793 33.385 31.823 -0.385 0.000 1.056 183 V HN 0.763 nan 8.190 nan 0.000 0.436 184 Q N 0.992 120.732 119.800 -0.099 0.000 2.337 184 Q HA 0.434 4.773 4.340 -0.001 0.000 0.270 184 Q C -1.118 174.877 176.000 -0.008 0.000 1.002 184 Q CA -0.196 55.577 55.803 -0.049 0.000 0.888 184 Q CB 0.854 29.559 28.738 -0.054 0.000 1.222 184 Q HN 0.741 nan 8.270 nan 0.000 0.400 185 L N 6.722 127.958 121.223 0.020 0.000 2.289 185 L HA 0.502 4.841 4.340 -0.001 0.000 0.285 185 L C -1.926 174.949 176.870 0.010 0.000 1.049 185 L CA -2.084 52.783 54.840 0.044 0.000 0.804 185 L CB 1.105 43.181 42.059 0.029 0.000 1.195 185 L HN 0.631 nan 8.230 nan 0.000 0.428 186 P HA 0.225 nan 4.420 nan 0.000 0.279 186 P C -1.156 176.180 177.300 0.060 0.000 1.252 186 P CA -0.602 62.502 63.100 0.007 0.000 0.811 186 P CB 1.107 32.804 31.700 -0.006 0.000 1.035 187 D N -0.309 120.139 120.400 0.081 0.000 2.411 187 D HA 0.066 4.706 4.640 -0.001 0.000 0.251 187 D C -0.068 176.355 176.300 0.204 0.000 1.201 187 D CA -0.030 54.044 54.000 0.123 0.000 0.996 187 D CB 0.137 40.997 40.800 0.100 0.000 1.101 187 D HN 0.354 nan 8.370 nan 0.000 0.504 188 Y N 1.901 122.225 120.300 0.039 0.000 2.802 188 Y HA -0.071 4.479 4.550 -0.001 0.000 0.333 188 Y C 0.719 176.551 175.900 -0.114 0.000 1.244 188 Y CA 0.883 58.947 58.100 -0.061 0.000 1.558 188 Y CB -0.133 38.258 38.460 -0.116 0.000 1.233 188 Y HN 0.316 nan 8.280 nan 0.000 0.547 189 H N 3.805 122.499 119.070 -0.628 0.000 2.942 189 H HA 0.486 5.042 4.556 -0.000 0.000 0.316 189 H C -1.936 172.802 175.328 -0.983 0.000 1.323 189 H CA -1.324 54.341 56.048 -0.640 0.000 1.144 189 H CB 0.820 30.442 29.762 -0.233 0.000 1.866 189 H HN 0.475 nan 8.280 nan 0.000 0.545 190 F N -0.301 119.438 119.950 -0.352 0.000 2.546 190 F HA 0.558 5.084 4.527 -0.001 0.000 0.320 190 F C -0.290 175.224 175.800 -0.476 0.000 1.076 190 F CA -1.084 56.610 58.000 -0.509 0.000 0.928 190 F CB 2.456 41.034 39.000 -0.703 0.000 1.189 190 F HN 0.235 nan 8.300 nan 0.000 0.465 191 V N 1.771 121.586 119.914 -0.165 0.000 2.443 191 V HA 0.288 4.408 4.120 -0.001 0.000 0.293 191 V C -1.019 174.948 176.094 -0.211 0.000 1.021 191 V CA -0.867 61.286 62.300 -0.245 0.000 0.848 191 V CB 1.585 33.212 31.823 -0.328 0.000 0.998 191 V HN 0.590 nan 8.190 nan 0.000 0.424 192 D N 3.586 123.915 120.400 -0.118 0.000 2.351 192 D HA 0.341 4.981 4.640 -0.001 0.000 0.251 192 D C -0.150 176.019 176.300 -0.219 0.000 1.137 192 D CA 0.207 54.179 54.000 -0.045 0.000 0.879 192 D CB 0.512 41.348 40.800 0.061 0.000 1.181 192 D HN 0.474 nan 8.370 nan 0.000 0.448 193 H N 1.413 120.507 119.070 0.039 0.000 2.524 193 H HA 0.321 4.877 4.556 -0.000 0.000 0.353 193 H C -0.737 174.695 175.328 0.174 0.000 1.136 193 H CA -0.454 55.626 56.048 0.053 0.000 1.193 193 H CB 1.774 31.530 29.762 -0.010 0.000 1.558 193 H HN 0.402 nan 8.280 nan 0.000 0.515 194 H N 2.356 121.555 119.070 0.215 0.000 3.013 194 H HA 0.350 4.906 4.556 -0.001 0.000 0.326 194 H C -1.436 174.025 175.328 0.221 0.000 0.973 194 H CA -0.456 55.715 56.048 0.205 0.000 1.369 194 H CB 0.457 30.338 29.762 0.198 0.000 1.598 194 H HN 0.568 nan 8.280 nan 0.000 0.518 195 I N 3.775 124.345 120.570 0.000 0.000 2.441 195 I HA 0.436 4.606 4.170 -0.001 0.000 0.295 195 I C -0.976 175.115 176.117 -0.043 0.000 0.994 195 I CA -0.449 60.863 61.300 0.019 0.000 1.144 195 I CB 1.078 39.159 38.000 0.135 0.000 1.314 195 I HN 0.709 nan 8.210 nan 0.000 0.445 196 E N 7.242 127.445 120.200 0.006 0.000 2.304 196 E HA 0.369 4.718 4.350 -0.001 0.000 0.277 196 E C -1.443 175.234 176.600 0.128 0.000 0.898 196 E CA -0.691 55.726 56.400 0.027 0.000 0.764 196 E CB 1.841 31.479 29.700 -0.103 0.000 1.216 196 E HN 0.570 nan 8.360 nan 0.000 0.419 197 I N 5.409 126.073 120.570 0.156 0.000 2.421 197 I HA 0.052 4.221 4.170 -0.001 0.000 0.291 197 I C 1.341 177.523 176.117 0.109 0.000 1.089 197 I CA -0.159 61.239 61.300 0.163 0.000 1.354 197 I CB 0.579 38.687 38.000 0.180 0.000 1.413 197 I HN 0.392 nan 8.210 nan 0.000 0.513 198 K N 3.706 124.146 120.400 0.067 0.000 2.186 198 K HA 0.066 4.385 4.320 -0.001 0.000 0.202 198 K C 0.534 177.131 176.600 -0.006 0.000 1.052 198 K CA 0.575 56.842 56.287 -0.034 0.000 0.965 198 K CB 0.190 32.558 32.500 -0.219 0.000 0.746 198 K HN 0.746 nan 8.250 nan 0.000 0.457 199 S N -0.052 115.663 115.700 0.026 0.000 2.550 199 S HA 0.545 5.015 4.470 -0.001 0.000 0.270 199 S C -1.026 173.560 174.600 -0.023 0.000 1.145 199 S CA -1.009 57.167 58.200 -0.039 0.000 0.852 199 S CB 1.615 64.770 63.200 -0.074 0.000 1.119 199 S HN 0.452 nan 8.310 nan 0.000 0.465 200 H N -1.321 117.611 119.070 -0.231 0.000 3.037 200 H HA 0.719 5.275 4.556 -0.000 0.000 0.336 200 H C -1.554 173.550 175.328 -0.373 0.000 1.323 200 H CA -0.878 54.945 56.048 -0.375 0.000 1.159 200 H CB 0.367 29.721 29.762 -0.680 0.000 1.882 200 H HN 0.613 nan 8.280 nan 0.000 0.535 201 D N 0.225 120.440 120.400 -0.309 0.000 2.423 201 D HA 0.118 4.758 4.640 -0.001 0.000 0.255 201 D C 1.194 177.351 176.300 -0.238 0.000 1.174 201 D CA -0.948 52.888 54.000 -0.273 0.000 1.008 201 D CB 1.120 41.825 40.800 -0.158 0.000 1.101 201 D HN 0.708 nan 8.370 nan 0.000 0.516 202 K N -0.789 119.517 120.400 -0.156 0.000 2.044 202 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 202 K C 0.362 176.970 176.600 0.013 0.000 1.049 202 K CA 1.600 57.845 56.287 -0.070 0.000 0.927 202 K CB -0.051 32.421 32.500 -0.047 0.000 0.713 202 K HN 0.357 nan 8.250 nan 0.000 0.443 203 D N -0.983 119.425 120.400 0.012 0.000 2.349 203 D HA 0.010 4.650 4.640 -0.001 0.000 0.214 203 D C -0.447 175.959 176.300 0.176 0.000 1.063 203 D CA 0.112 54.164 54.000 0.086 0.000 0.847 203 D CB 0.211 41.027 40.800 0.027 0.000 0.933 203 D HN 0.225 nan 8.370 nan 0.000 0.513 204 Y N -0.260 119.993 120.300 -0.078 0.000 4.409 204 Y HA -0.314 4.236 4.550 0.000 0.000 0.228 204 Y C 1.946 177.744 175.900 -0.171 0.000 1.108 204 Y CA 0.581 58.551 58.100 -0.215 0.000 1.955 204 Y CB -2.494 35.737 38.460 -0.381 0.000 1.615 204 Y HN 0.000 nan 8.280 nan 0.000 0.665 205 S N 0.109 115.815 115.700 0.011 0.000 2.382 205 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 205 S C 0.697 175.296 174.600 -0.002 0.000 1.027 205 S CA 1.369 59.584 58.200 0.025 0.000 0.991 205 S CB -0.026 63.181 63.200 0.011 0.000 0.823 205 S HN 0.489 nan 8.310 nan 0.000 0.469 206 N N 0.647 119.311 118.700 -0.060 0.000 2.346 206 N HA 0.449 5.188 4.740 -0.001 0.000 0.289 206 N C -1.764 173.673 175.510 -0.121 0.000 1.027 206 N CA -0.295 52.712 53.050 -0.072 0.000 0.864 206 N CB 2.158 40.608 38.487 -0.062 0.000 1.370 206 N HN 0.005 nan 8.380 nan 0.000 0.481 207 V N 2.172 122.017 119.914 -0.115 0.000 2.577 207 V HA 0.318 4.438 4.120 -0.001 0.000 0.303 207 V C -0.143 175.930 176.094 -0.035 0.000 1.042 207 V CA -0.980 61.248 62.300 -0.120 0.000 0.872 207 V CB 2.311 33.961 31.823 -0.288 0.000 0.998 207 V HN 0.633 nan 8.190 nan 0.000 0.423 208 N N 4.226 122.936 118.700 0.016 0.000 2.437 208 N HA 0.466 5.205 4.740 -0.001 0.000 0.259 208 N C -1.511 174.103 175.510 0.173 0.000 0.983 208 N CA -0.448 52.649 53.050 0.078 0.000 0.937 208 N CB 1.566 40.111 38.487 0.097 0.000 1.122 208 N HN 0.526 nan 8.380 nan 0.000 0.499 209 L N 4.675 125.996 121.223 0.163 0.000 2.341 209 L HA 0.463 4.803 4.340 -0.001 0.000 0.278 209 L C -1.080 175.896 176.870 0.178 0.000 1.005 209 L CA -0.568 54.401 54.840 0.215 0.000 0.818 209 L CB 1.374 43.551 42.059 0.197 0.000 1.259 209 L HN 0.579 nan 8.230 nan 0.000 0.418 210 H N 3.758 122.867 119.070 0.065 0.000 2.572 210 H HA 0.494 5.049 4.556 -0.001 0.000 0.359 210 H C -1.270 174.092 175.328 0.057 0.000 1.134 210 H CA -0.769 55.306 56.048 0.044 0.000 1.187 210 H CB 2.645 32.424 29.762 0.029 0.000 1.597 210 H HN 0.562 nan 8.280 nan 0.000 0.524 211 E N 1.822 122.114 120.200 0.153 0.000 2.292 211 E HA 0.156 4.506 4.350 -0.001 0.000 0.272 211 E C -1.739 174.989 176.600 0.214 0.000 0.881 211 E CA -0.728 55.771 56.400 0.164 0.000 0.754 211 E CB 2.590 32.382 29.700 0.154 0.000 1.201 211 E HN 0.624 nan 8.360 nan 0.000 0.425 212 H N 1.576 120.732 119.070 0.143 0.000 2.529 212 H HA 0.727 5.283 4.556 -0.000 0.000 0.348 212 H C -1.756 173.645 175.328 0.121 0.000 1.079 212 H CA -0.248 55.883 56.048 0.138 0.000 1.198 212 H CB 1.652 31.506 29.762 0.155 0.000 1.521 212 H HN 0.500 nan 8.280 nan 0.000 0.514 213 A N 4.419 126.935 122.820 -0.507 0.000 2.422 213 A HA 0.588 4.908 4.320 -0.001 0.000 0.302 213 A C -1.203 176.078 177.584 -0.506 0.000 1.041 213 A CA -0.757 51.007 52.037 -0.456 0.000 0.708 213 A CB 1.436 20.258 19.000 -0.296 0.000 1.257 213 A HN 0.794 nan 8.150 nan 0.000 0.414 214 E N 0.870 120.839 120.200 -0.385 0.000 2.263 214 E HA 0.544 4.894 4.350 -0.001 0.000 0.268 214 E C -0.539 175.945 176.600 -0.193 0.000 0.884 214 E CA -0.731 55.530 56.400 -0.232 0.000 0.766 214 E CB 2.293 31.934 29.700 -0.098 0.000 1.196 214 E HN 0.900 nan 8.360 nan 0.000 0.416 215 A N 3.538 126.168 122.820 -0.317 0.000 2.340 215 A HA 0.529 4.849 4.320 -0.001 0.000 0.268 215 A C -0.471 177.073 177.584 -0.067 0.000 1.100 215 A CA -0.257 51.556 52.037 -0.373 0.000 0.803 215 A CB 0.384 18.760 19.000 -1.041 0.000 1.043 215 A HN 0.747 nan 8.150 nan 0.000 0.488 216 H N -0.573 118.497 119.070 0.000 0.000 3.042 216 H HA 0.703 5.258 4.556 -0.000 0.000 0.346 216 H C -0.866 174.622 175.328 0.266 0.000 1.294 216 H CA -0.128 55.975 56.048 0.092 0.000 1.141 216 H CB 0.972 30.771 29.762 0.063 0.000 1.872 216 H HN 0.787 nan 8.280 nan 0.000 0.541 217 S N 0.000 115.899 115.700 0.332 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 217 S CA 0.000 58.410 58.200 0.350 0.000 1.107 217 S CB 0.000 63.323 63.200 0.204 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517