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 1k03_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFVKDFKPQA LGDTNLFKPI KIGNNELLHR AVIPPLTRMR ALHPGNIPNR DATA SEQUENCE DWAVEYYTQR AQRPGTMIIT EGAFISPQAG GYDNAPGVWS EEQMVEWTKI DATA SEQUENCE FNAIHEKKSF VWVNLWVLGW AAFPDNLARD GLRYDSASDN VFMDAEQEAK DATA SEQUENCE AKKANNPQHS LTKDEIKQYI KEYVQAAKNS IAAGADGVEI HSANGYLLNQ DATA SEQUENCE FLDPHSNTRT DEYGGSIENR ARFTLEVVDA LVEAIGHEKV GLRLSPYGVF DATA SEQUENCE NSMSGGAETG IVAQYAYVAG ELEKRAKAGK RLAFVHLVEP RVTNPFLTEG DATA SEQUENCE EGEYEGGSND FVYSIWKGPV IRAGNFALHP EVVREEVKDK RTLIGYGRFF DATA SEQUENCE ISNPDLVDRL EKGLPLNKYD RDTFYQMSAH GYIDYPTYEE ALKLGWDKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.554 174.600 -0.076 0.000 1.055 1 S CA 0.000 57.741 58.200 -0.765 0.000 1.107 1 S CB 0.000 62.954 63.200 -0.411 0.000 0.593 2 F N 1.294 121.344 119.950 0.166 0.000 2.406 2 F HA 0.358 4.885 4.527 -0.001 0.000 0.327 2 F C 0.840 176.733 175.800 0.155 0.000 1.153 2 F CA -1.063 57.094 58.000 0.261 0.000 1.218 2 F CB 0.386 39.544 39.000 0.263 0.000 1.215 2 F HN 0.281 nan 8.300 nan 0.000 0.570 3 V N 3.524 123.672 119.914 0.390 0.000 2.450 3 V HA -0.000 4.119 4.120 -0.001 0.000 0.281 3 V C 0.231 176.464 176.094 0.232 0.000 1.019 3 V CA -0.302 62.133 62.300 0.225 0.000 1.062 3 V CB -0.383 31.503 31.823 0.105 0.000 0.979 3 V HN 0.559 nan 8.190 nan 0.000 0.477 4 K N 3.376 123.873 120.400 0.162 0.000 2.118 4 K HA 0.403 4.723 4.320 -0.001 0.000 0.264 4 K C 0.008 176.686 176.600 0.129 0.000 1.000 4 K CA -0.636 55.734 56.287 0.138 0.000 0.929 4 K CB 0.431 32.984 32.500 0.088 0.000 1.021 4 K HN 0.687 nan 8.250 nan 0.000 0.463 5 D N 0.619 121.084 120.400 0.109 0.000 2.760 5 D HA -0.212 4.428 4.640 -0.001 0.000 0.244 5 D C -1.451 174.946 176.300 0.162 0.000 1.123 5 D CA 0.975 55.031 54.000 0.094 0.000 0.719 5 D CB -1.039 39.803 40.800 0.070 0.000 1.045 5 D HN 0.359 nan 8.370 nan 0.000 0.426 6 F N 0.241 120.173 119.950 -0.031 0.000 2.630 6 F HA 0.359 4.886 4.527 -0.000 0.000 0.325 6 F C -1.337 174.421 175.800 -0.070 0.000 1.184 6 F CA -1.020 56.941 58.000 -0.065 0.000 1.011 6 F CB 1.294 40.242 39.000 -0.087 0.000 1.268 6 F HN -0.318 nan 8.300 nan 0.000 0.480 7 K N 8.048 128.045 120.400 -0.672 0.000 2.219 7 K HA 0.306 4.626 4.320 -0.001 0.000 0.280 7 K C -2.520 173.467 176.600 -1.022 0.000 1.104 7 K CA -1.720 54.179 56.287 -0.647 0.000 0.925 7 K CB 0.522 32.832 32.500 -0.317 0.000 1.261 7 K HN 0.434 nan 8.250 nan 0.000 0.445 8 P HA 0.026 nan 4.420 nan 0.000 0.271 8 P C -0.683 176.386 177.300 -0.385 0.000 1.218 8 P CA -0.183 62.446 63.100 -0.786 0.000 0.780 8 P CB 0.964 32.388 31.700 -0.461 0.000 0.901 9 Q N 1.348 121.012 119.800 -0.226 0.000 2.347 9 Q HA 0.582 4.922 4.340 -0.001 0.000 0.271 9 Q C -1.283 174.661 176.000 -0.093 0.000 1.064 9 Q CA -0.957 54.763 55.803 -0.138 0.000 0.800 9 Q CB 2.048 30.733 28.738 -0.089 0.000 1.304 9 Q HN 0.548 nan 8.270 nan 0.000 0.438 10 A N 4.184 126.943 122.820 -0.102 0.000 2.440 10 A HA 0.342 4.662 4.320 -0.001 0.000 0.251 10 A C -0.005 177.549 177.584 -0.049 0.000 1.089 10 A CA -0.188 51.787 52.037 -0.104 0.000 0.779 10 A CB 0.070 18.991 19.000 -0.133 0.000 1.022 10 A HN 0.872 nan 8.150 nan 0.000 0.492 11 L N 3.206 124.425 121.223 -0.006 0.000 2.965 11 L HA 0.202 4.541 4.340 -0.001 0.000 0.254 11 L C 1.975 178.923 176.870 0.130 0.000 1.220 11 L CA 0.296 55.206 54.840 0.116 0.000 1.023 11 L CB 0.191 42.402 42.059 0.255 0.000 1.355 11 L HN 0.927 nan 8.230 nan 0.000 0.545 12 G N 0.622 109.337 108.800 -0.142 0.000 2.443 12 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 12 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 12 G C 0.974 175.846 174.900 -0.047 0.000 1.131 12 G CA 0.853 45.778 45.100 -0.291 0.000 0.775 12 G HN 0.559 nan 8.290 nan 0.000 0.547 13 D N 0.539 120.936 120.400 -0.005 0.000 2.328 13 D HA 0.040 4.680 4.640 -0.001 0.000 0.226 13 D C 1.382 177.717 176.300 0.058 0.000 1.066 13 D CA 0.546 54.557 54.000 0.019 0.000 0.861 13 D CB -0.541 40.255 40.800 -0.006 0.000 0.912 13 D HN 0.354 nan 8.370 nan 0.000 0.521 14 T N -3.235 111.387 114.554 0.113 0.000 2.910 14 T HA 0.246 4.595 4.350 -0.001 0.000 0.279 14 T C 0.974 175.743 174.700 0.116 0.000 0.989 14 T CA -0.823 61.336 62.100 0.099 0.000 0.968 14 T CB 1.009 69.933 68.868 0.094 0.000 1.135 14 T HN -0.256 nan 8.240 nan 0.000 0.562 15 N N -0.260 118.474 118.700 0.057 0.000 2.515 15 N HA -0.006 4.734 4.740 -0.001 0.000 0.185 15 N C 1.500 177.008 175.510 -0.004 0.000 1.109 15 N CA 0.139 53.209 53.050 0.033 0.000 0.903 15 N CB -0.460 38.028 38.487 0.000 0.000 0.969 15 N HN 0.474 nan 8.380 nan 0.000 0.450 16 L N -0.250 120.960 121.223 -0.022 0.000 2.349 16 L HA -0.037 4.303 4.340 -0.001 0.000 0.220 16 L C 0.436 176.995 176.870 -0.519 0.000 1.130 16 L CA 1.472 56.179 54.840 -0.222 0.000 0.791 16 L CB -0.237 41.700 42.059 -0.204 0.000 0.918 16 L HN -0.030 nan 8.230 nan 0.000 0.444 17 F N -1.036 118.953 119.950 0.065 0.000 2.735 17 F HA 0.317 4.843 4.527 -0.000 0.000 0.304 17 F C 0.463 176.302 175.800 0.066 0.000 1.119 17 F CA -0.631 57.417 58.000 0.080 0.000 1.280 17 F CB 0.088 39.109 39.000 0.035 0.000 0.994 17 F HN -0.268 nan 8.300 nan 0.000 0.520 18 K N 2.777 123.245 120.400 0.114 0.000 2.206 18 K HA 0.381 4.700 4.320 -0.001 0.000 0.264 18 K C -2.553 174.076 176.600 0.048 0.000 0.967 18 K CA -1.977 54.360 56.287 0.082 0.000 0.844 18 K CB 1.369 33.898 32.500 0.049 0.000 1.099 18 K HN -0.092 nan 8.250 nan 0.000 0.441 19 P HA 0.175 nan 4.420 nan 0.000 0.271 19 P C -0.235 177.061 177.300 -0.007 0.000 1.238 19 P CA -0.197 62.922 63.100 0.031 0.000 0.794 19 P CB 1.090 32.820 31.700 0.050 0.000 0.959 20 I N -1.343 119.206 120.570 -0.035 0.000 2.984 20 I HA 0.335 4.505 4.170 -0.001 0.000 0.303 20 I C -1.283 174.793 176.117 -0.069 0.000 1.381 20 I CA -1.189 60.080 61.300 -0.051 0.000 0.988 20 I CB 2.582 40.538 38.000 -0.075 0.000 1.307 20 I HN 0.189 nan 8.210 nan 0.000 0.460 21 K N 6.899 127.266 120.400 -0.055 0.000 2.339 21 K HA 0.538 4.857 4.320 -0.001 0.000 0.264 21 K C -1.507 175.068 176.600 -0.042 0.000 0.986 21 K CA -0.600 55.651 56.287 -0.060 0.000 0.866 21 K CB 0.916 33.396 32.500 -0.032 0.000 1.103 21 K HN 0.399 nan 8.250 nan 0.000 0.441 22 I N 4.909 125.443 120.570 -0.059 0.000 2.405 22 I HA 0.284 4.454 4.170 -0.001 0.000 0.280 22 I C 0.956 177.158 176.117 0.140 0.000 1.027 22 I CA 0.189 61.494 61.300 0.009 0.000 1.161 22 I CB 0.000 37.931 38.000 -0.115 0.000 1.300 22 I HN 1.043 nan 8.210 nan 0.000 0.463 23 G N 6.999 115.908 108.800 0.183 0.000 2.523 23 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.271 23 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.271 23 G C 0.609 175.571 174.900 0.102 0.000 1.146 23 G CA 0.416 45.660 45.100 0.240 0.000 0.961 23 G HN 0.552 nan 8.290 nan 0.000 0.549 24 N N 1.536 120.274 118.700 0.064 0.000 2.280 24 N HA 0.129 4.869 4.740 -0.001 0.000 0.192 24 N C 0.275 175.738 175.510 -0.079 0.000 1.109 24 N CA -0.005 53.032 53.050 -0.020 0.000 0.855 24 N CB 0.063 38.518 38.487 -0.054 0.000 0.974 24 N HN 0.495 nan 8.380 nan 0.000 0.482 25 N N 0.953 119.570 118.700 -0.138 0.000 2.479 25 N HA 0.151 4.891 4.740 -0.001 0.000 0.285 25 N C -0.953 174.285 175.510 -0.454 0.000 1.075 25 N CA -0.113 52.623 53.050 -0.523 0.000 0.967 25 N CB 1.148 39.147 38.487 -0.813 0.000 1.137 25 N HN 0.053 nan 8.380 nan 0.000 0.472 26 E N 2.538 122.459 120.200 -0.465 0.000 2.173 26 E HA 0.199 4.548 4.350 -0.001 0.000 0.249 26 E C -0.479 176.073 176.600 -0.080 0.000 0.923 26 E CA -0.349 55.950 56.400 -0.169 0.000 0.754 26 E CB 0.803 30.496 29.700 -0.011 0.000 1.177 26 E HN 0.314 nan 8.360 nan 0.000 0.430 27 L N 2.558 123.700 121.223 -0.134 0.000 2.461 27 L HA 0.057 4.396 4.340 -0.001 0.000 0.272 27 L C 0.773 177.672 176.870 0.049 0.000 1.197 27 L CA -0.310 54.526 54.840 -0.006 0.000 0.836 27 L CB 0.347 42.311 42.059 -0.159 0.000 1.105 27 L HN 0.474 nan 8.230 nan 0.000 0.477 28 L N 2.167 123.468 121.223 0.131 0.000 2.607 28 L HA 0.181 4.521 4.340 -0.001 0.000 0.228 28 L C 0.312 177.334 176.870 0.254 0.000 1.123 28 L CA 0.428 55.388 54.840 0.200 0.000 0.890 28 L CB -0.830 41.390 42.059 0.267 0.000 1.103 28 L HN 0.699 nan 8.230 nan 0.000 0.468 29 H N -2.963 116.121 119.070 0.023 0.000 2.887 29 H HA 0.401 4.957 4.556 -0.000 0.000 0.290 29 H C -0.467 174.781 175.328 -0.133 0.000 1.429 29 H CA -0.841 55.144 56.048 -0.106 0.000 1.137 29 H CB 0.632 30.273 29.762 -0.201 0.000 1.824 29 H HN -0.088 nan 8.280 nan 0.000 0.520 30 R N 0.134 120.510 120.500 -0.207 0.000 2.613 30 R HA 0.502 4.842 4.340 -0.001 0.000 0.361 30 R C -0.128 176.109 176.300 -0.104 0.000 1.072 30 R CA 0.020 55.994 56.100 -0.211 0.000 1.089 30 R CB 1.131 31.329 30.300 -0.169 0.000 1.343 30 R HN 0.529 nan 8.270 nan 0.000 0.571 31 A N 1.361 124.235 122.820 0.090 0.000 2.279 31 A HA 0.445 4.765 4.320 -0.001 0.000 0.306 31 A C 0.020 177.743 177.584 0.232 0.000 1.300 31 A CA -0.299 51.934 52.037 0.327 0.000 0.925 31 A CB 0.544 19.798 19.000 0.424 0.000 1.152 31 A HN 0.042 nan 8.150 nan 0.000 0.544 32 V N 4.284 124.267 119.914 0.116 0.000 2.547 32 V HA 0.307 4.427 4.120 -0.001 0.000 0.299 32 V C 0.189 176.245 176.094 -0.064 0.000 1.040 32 V CA -0.431 61.825 62.300 -0.074 0.000 0.913 32 V CB 1.744 33.397 31.823 -0.283 0.000 0.992 32 V HN 0.747 nan 8.190 nan 0.000 0.449 33 I N 7.463 127.855 120.570 -0.296 0.000 2.291 33 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 33 I C -1.944 174.073 176.117 -0.166 0.000 1.064 33 I CA -1.535 59.486 61.300 -0.463 0.000 1.269 33 I CB 1.455 39.008 38.000 -0.745 0.000 1.418 33 I HN 0.446 nan 8.210 nan 0.000 0.485 34 P HA 0.216 nan 4.420 nan 0.000 0.274 34 P C -2.611 174.707 177.300 0.031 0.000 1.246 34 P CA -1.783 61.351 63.100 0.057 0.000 0.795 34 P CB -0.087 31.694 31.700 0.135 0.000 1.006 35 P HA 0.125 nan 4.420 nan 0.000 0.264 35 P C -0.723 176.560 177.300 -0.029 0.000 1.193 35 P CA 0.740 63.841 63.100 0.003 0.000 0.763 35 P CB 0.354 32.007 31.700 -0.078 0.000 0.810 36 L N 2.835 124.061 121.223 0.005 0.000 2.504 36 L HA 0.234 4.573 4.340 -0.001 0.000 0.265 36 L C 0.318 177.180 176.870 -0.014 0.000 0.975 36 L CA -0.466 54.351 54.840 -0.038 0.000 0.864 36 L CB 1.851 43.876 42.059 -0.057 0.000 1.212 36 L HN 0.200 nan 8.230 nan 0.000 0.416 37 T N 2.946 117.485 114.554 -0.026 0.000 2.817 37 T HA 0.168 4.518 4.350 -0.001 0.000 0.295 37 T C 1.009 175.758 174.700 0.082 0.000 0.958 37 T CA -0.222 61.908 62.100 0.051 0.000 1.157 37 T CB 0.706 69.645 68.868 0.117 0.000 0.898 37 T HN 0.419 nan 8.240 nan 0.000 0.536 38 R N 2.724 123.243 120.500 0.031 0.000 2.419 38 R HA 0.231 4.571 4.340 -0.001 0.000 0.235 38 R C 0.605 176.893 176.300 -0.019 0.000 0.899 38 R CA -0.142 55.898 56.100 -0.100 0.000 1.048 38 R CB 0.028 30.143 30.300 -0.307 0.000 1.182 38 R HN 0.594 nan 8.270 nan 0.000 0.544 39 M N 0.446 120.095 119.600 0.083 0.000 2.653 39 M HA -0.218 4.262 4.480 -0.001 0.000 0.203 39 M C 0.291 176.604 176.300 0.022 0.000 0.502 39 M CA 0.663 56.031 55.300 0.113 0.000 0.601 39 M CB -1.520 31.205 32.600 0.209 0.000 2.228 39 M HN -0.023 nan 8.290 nan 0.000 0.711 40 R N -0.039 120.408 120.500 -0.088 0.000 2.334 40 R HA 0.499 4.838 4.340 -0.001 0.000 0.216 40 R C 1.116 177.404 176.300 -0.020 0.000 0.905 40 R CA 0.907 56.960 56.100 -0.078 0.000 1.064 40 R CB 0.451 30.591 30.300 -0.266 0.000 1.046 40 R HN 0.534 nan 8.270 nan 0.000 0.508 41 A N 0.658 123.479 122.820 0.002 0.000 2.520 41 A HA 0.180 4.499 4.320 -0.001 0.000 0.235 41 A C -0.180 177.415 177.584 0.019 0.000 1.065 41 A CA -0.054 51.980 52.037 -0.005 0.000 0.764 41 A CB 0.068 19.092 19.000 0.039 0.000 1.002 41 A HN 0.256 nan 8.150 nan 0.000 0.502 42 L N 1.337 122.550 121.223 -0.017 0.000 2.350 42 L HA 0.391 4.730 4.340 -0.001 0.000 0.275 42 L C 0.165 177.097 176.870 0.102 0.000 1.099 42 L CA -0.357 54.488 54.840 0.007 0.000 0.808 42 L CB 0.886 42.903 42.059 -0.070 0.000 1.149 42 L HN 0.898 nan 8.230 nan 0.000 0.442 43 H N 3.356 122.437 119.070 0.017 0.000 2.538 43 H HA 0.544 5.099 4.556 -0.001 0.000 0.353 43 H C -2.340 173.004 175.328 0.027 0.000 1.109 43 H CA -1.683 54.394 56.048 0.048 0.000 1.192 43 H CB 1.511 31.319 29.762 0.077 0.000 1.555 43 H HN 0.388 nan 8.280 nan 0.000 0.518 44 P HA 0.371 nan 4.420 nan 0.000 0.281 44 P C 0.302 177.573 177.300 -0.049 0.000 1.249 44 P CA 0.173 63.023 63.100 -0.416 0.000 0.810 44 P CB 1.404 32.854 31.700 -0.416 0.000 1.008 45 G N 1.323 110.181 108.800 0.097 0.000 2.211 45 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.201 45 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.201 45 G C 0.294 175.210 174.900 0.027 0.000 0.997 45 G CA -0.028 45.108 45.100 0.061 0.000 0.652 45 G HN 0.656 nan 8.290 nan 0.000 0.500 46 N N -0.010 118.773 118.700 0.139 0.000 2.714 46 N HA -0.158 4.582 4.740 -0.001 0.000 0.252 46 N C 0.214 175.702 175.510 -0.036 0.000 1.014 46 N CA 1.209 54.334 53.050 0.125 0.000 0.735 46 N CB -0.619 38.007 38.487 0.230 0.000 0.924 46 N HN 0.579 nan 8.380 nan 0.000 0.540 47 I N -0.076 120.456 120.570 -0.063 0.000 2.428 47 I HA 0.255 4.425 4.170 -0.001 0.000 0.289 47 I C -1.749 174.249 176.117 -0.198 0.000 1.019 47 I CA -2.463 58.745 61.300 -0.153 0.000 1.351 47 I CB 0.392 38.306 38.000 -0.143 0.000 1.412 47 I HN -0.126 nan 8.210 nan 0.000 0.513 48 P HA -0.022 nan 4.420 nan 0.000 0.264 48 P C 0.092 177.220 177.300 -0.287 0.000 1.193 48 P CA -0.088 62.743 63.100 -0.447 0.000 0.763 48 P CB 0.245 31.401 31.700 -0.906 0.000 0.810 49 N N 3.709 122.297 118.700 -0.187 0.000 2.315 49 N HA -0.110 4.630 4.740 -0.001 0.000 0.270 49 N C 0.968 176.354 175.510 -0.206 0.000 1.329 49 N CA 0.558 53.495 53.050 -0.188 0.000 0.860 49 N CB 0.337 38.757 38.487 -0.111 0.000 1.095 49 N HN 0.284 nan 8.380 nan 0.000 0.487 50 R N 2.424 122.774 120.500 -0.251 0.000 2.148 50 R HA -0.054 4.285 4.340 -0.001 0.000 0.223 50 R C 0.742 176.915 176.300 -0.211 0.000 1.088 50 R CA 1.080 57.054 56.100 -0.210 0.000 0.985 50 R CB 0.229 30.415 30.300 -0.190 0.000 0.880 50 R HN 0.600 nan 8.270 nan 0.000 0.451 51 D N -1.023 119.146 120.400 -0.386 0.000 2.183 51 D HA -0.093 4.547 4.640 -0.001 0.000 0.205 51 D C 1.370 177.595 176.300 -0.124 0.000 0.962 51 D CA 0.936 54.692 54.000 -0.406 0.000 0.849 51 D CB 0.163 40.466 40.800 -0.829 0.000 0.978 51 D HN 0.344 nan 8.370 nan 0.000 0.488 52 W N 0.514 121.869 121.300 0.092 0.000 2.873 52 W HA 0.465 5.125 4.660 -0.000 0.000 0.282 52 W C 2.060 178.666 176.519 0.145 0.000 1.118 52 W CA -0.316 57.114 57.345 0.142 0.000 1.480 52 W CB -0.964 28.661 29.460 0.274 0.000 0.954 52 W HN -0.118 nan 8.180 nan 0.000 0.591 53 A N 1.440 124.461 122.820 0.336 0.000 1.859 53 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 53 A C 2.141 179.918 177.584 0.323 0.000 1.198 53 A CA 2.992 55.221 52.037 0.321 0.000 0.629 53 A CB -1.096 17.996 19.000 0.154 0.000 0.830 53 A HN -0.034 nan 8.150 nan 0.000 0.446 54 V N -0.005 120.019 119.914 0.182 0.000 2.282 54 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 54 V C 2.653 178.848 176.094 0.168 0.000 1.057 54 V CA 2.689 65.081 62.300 0.154 0.000 1.032 54 V CB -0.795 31.070 31.823 0.069 0.000 0.645 54 V HN 0.747 nan 8.190 nan 0.000 0.447 55 E N -0.620 119.669 120.200 0.148 0.000 2.077 55 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 55 E C 2.023 178.664 176.600 0.068 0.000 0.989 55 E CA 1.754 58.217 56.400 0.104 0.000 0.800 55 E CB -0.522 29.244 29.700 0.110 0.000 0.746 55 E HN 0.689 nan 8.360 nan 0.000 0.452 56 Y N -0.374 119.854 120.300 -0.121 0.000 2.097 56 Y HA -0.298 4.251 4.550 -0.001 0.000 0.282 56 Y C 1.868 177.638 175.900 -0.216 0.000 1.152 56 Y CA 2.200 60.105 58.100 -0.324 0.000 1.136 56 Y CB -0.661 37.384 38.460 -0.693 0.000 0.975 56 Y HN 0.150 nan 8.280 nan 0.000 0.498 57 Y N -0.348 119.947 120.300 -0.008 0.000 2.293 57 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 57 Y C 2.610 178.469 175.900 -0.069 0.000 1.137 57 Y CA 1.763 59.822 58.100 -0.067 0.000 1.202 57 Y CB -0.613 37.913 38.460 0.109 0.000 0.990 57 Y HN 0.097 nan 8.280 nan 0.000 0.537 58 T N -0.302 114.319 114.554 0.112 0.000 2.777 58 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 58 T C 1.742 176.448 174.700 0.010 0.000 1.040 58 T CA 1.446 63.584 62.100 0.064 0.000 1.141 58 T CB -0.209 68.697 68.868 0.063 0.000 0.868 58 T HN 0.413 nan 8.240 nan 0.000 0.444 59 Q N 0.826 120.602 119.800 -0.039 0.000 2.030 59 Q HA -0.051 4.288 4.340 -0.001 0.000 0.204 59 Q C 2.302 178.279 176.000 -0.038 0.000 0.986 59 Q CA 1.252 57.026 55.803 -0.047 0.000 0.843 59 Q CB -0.209 28.481 28.738 -0.079 0.000 0.904 59 Q HN 0.431 nan 8.270 nan 0.000 0.420 60 R N -0.071 120.364 120.500 -0.109 0.000 2.339 60 R HA 0.082 4.422 4.340 -0.001 0.000 0.199 60 R C 0.931 177.253 176.300 0.037 0.000 1.018 60 R CA 0.518 56.602 56.100 -0.026 0.000 1.036 60 R CB 0.219 30.401 30.300 -0.197 0.000 0.899 60 R HN 0.095 nan 8.270 nan 0.000 0.473 61 A N 0.924 123.764 122.820 0.034 0.000 2.574 61 A HA 0.026 4.346 4.320 -0.001 0.000 0.283 61 A C 1.629 179.249 177.584 0.059 0.000 1.270 61 A CA -0.529 51.543 52.037 0.058 0.000 0.945 61 A CB 0.095 19.128 19.000 0.055 0.000 1.127 61 A HN 0.343 nan 8.150 nan 0.000 0.522 62 Q N -0.489 119.348 119.800 0.062 0.000 2.123 62 Q HA -0.042 4.298 4.340 -0.001 0.000 0.199 62 Q C 1.140 177.174 176.000 0.056 0.000 0.966 62 Q CA 0.722 56.555 55.803 0.049 0.000 0.845 62 Q CB -0.371 28.389 28.738 0.037 0.000 0.907 62 Q HN 0.311 nan 8.270 nan 0.000 0.439 63 R N 2.802 123.350 120.500 0.081 0.000 2.296 63 R HA 0.241 4.580 4.340 -0.001 0.000 0.323 63 R C -2.526 173.854 176.300 0.132 0.000 1.067 63 R CA -2.376 53.772 56.100 0.080 0.000 0.946 63 R CB 0.338 30.664 30.300 0.043 0.000 0.991 63 R HN 0.047 nan 8.270 nan 0.000 0.448 64 P HA 0.080 nan 4.420 nan 0.000 0.266 64 P C 0.267 177.688 177.300 0.202 0.000 1.193 64 P CA 0.975 64.137 63.100 0.103 0.000 0.770 64 P CB 0.742 32.490 31.700 0.080 0.000 0.836 65 G N 0.994 109.881 108.800 0.145 0.000 2.179 65 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 65 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 65 G C 0.337 175.429 174.900 0.319 0.000 0.977 65 G CA 0.233 45.530 45.100 0.329 0.000 0.641 65 G HN 0.612 nan 8.290 nan 0.000 0.533 66 T N 1.037 115.763 114.554 0.287 0.000 2.926 66 T HA 0.459 4.809 4.350 -0.001 0.000 0.307 66 T C 0.547 175.374 174.700 0.212 0.000 1.059 66 T CA 0.632 62.864 62.100 0.220 0.000 1.122 66 T CB 1.353 70.395 68.868 0.290 0.000 0.972 66 T HN 0.450 nan 8.240 nan 0.000 0.545 67 M N 4.422 124.072 119.600 0.085 0.000 2.101 67 M HA 0.495 4.975 4.480 -0.001 0.000 0.340 67 M C -1.499 174.818 176.300 0.029 0.000 1.057 67 M CA -0.515 54.857 55.300 0.121 0.000 0.984 67 M CB 0.157 32.697 32.600 -0.099 0.000 1.560 67 M HN 0.519 nan 8.290 nan 0.000 0.435 68 I N 6.403 127.058 120.570 0.143 0.000 2.378 68 I HA 0.382 4.552 4.170 -0.001 0.000 0.291 68 I C -0.675 175.558 176.117 0.193 0.000 0.992 68 I CA -0.624 60.739 61.300 0.106 0.000 1.154 68 I CB 1.723 39.819 38.000 0.159 0.000 1.315 68 I HN 0.697 nan 8.210 nan 0.000 0.448 69 I N 5.846 126.494 120.570 0.131 0.000 2.307 69 I HA 0.158 4.327 4.170 -0.001 0.000 0.289 69 I C 0.931 177.189 176.117 0.236 0.000 1.021 69 I CA -0.460 60.949 61.300 0.183 0.000 1.224 69 I CB 1.545 39.606 38.000 0.102 0.000 1.376 69 I HN 0.638 nan 8.210 nan 0.000 0.470 70 T N 3.016 117.732 114.554 0.271 0.000 2.716 70 T HA 0.027 4.377 4.350 -0.001 0.000 0.335 70 T C 0.450 175.341 174.700 0.319 0.000 1.081 70 T CA -0.604 61.722 62.100 0.378 0.000 1.073 70 T CB 0.603 69.613 68.868 0.236 0.000 0.993 70 T HN 0.686 nan 8.240 nan 0.000 0.547 71 E N 0.714 121.177 120.200 0.439 0.000 2.409 71 E HA 0.274 4.624 4.350 -0.001 0.000 0.257 71 E C 0.741 177.407 176.600 0.110 0.000 1.150 71 E CA -0.689 55.850 56.400 0.231 0.000 0.942 71 E CB -0.021 29.847 29.700 0.281 0.000 0.979 71 E HN 0.923 nan 8.360 nan 0.000 0.447 72 G N 0.148 108.852 108.800 -0.160 0.000 2.225 72 G HA2 0.307 4.267 3.960 -0.001 0.000 0.245 72 G HA3 0.307 4.267 3.960 -0.001 0.000 0.245 72 G C -0.525 174.453 174.900 0.130 0.000 1.249 72 G CA 0.168 45.110 45.100 -0.263 0.000 0.919 72 G HN 0.631 nan 8.290 nan 0.000 0.486 73 A N 3.250 126.207 122.820 0.228 0.000 2.319 73 A HA 0.697 5.017 4.320 -0.001 0.000 0.310 73 A C -0.228 177.564 177.584 0.346 0.000 1.152 73 A CA -0.777 51.399 52.037 0.231 0.000 0.783 73 A CB 0.750 19.824 19.000 0.123 0.000 1.184 73 A HN 0.640 nan 8.150 nan 0.000 0.474 74 F N 2.697 122.913 119.950 0.443 0.000 2.538 74 F HA 0.121 4.648 4.527 -0.000 0.000 0.371 74 F C 1.838 177.863 175.800 0.375 0.000 1.087 74 F CA -0.265 57.946 58.000 0.352 0.000 1.250 74 F CB 0.852 40.090 39.000 0.396 0.000 1.110 74 F HN 0.704 nan 8.300 nan 0.000 0.570 75 I N -0.129 120.668 120.570 0.379 0.000 2.676 75 I HA 0.015 4.185 4.170 -0.001 0.000 0.259 75 I C 0.636 176.896 176.117 0.240 0.000 1.194 75 I CA 0.457 61.893 61.300 0.227 0.000 1.473 75 I CB -0.281 37.676 38.000 -0.073 0.000 1.096 75 I HN 0.494 nan 8.210 nan 0.000 0.443 76 S N -1.069 114.671 115.700 0.066 0.000 2.655 76 S HA 0.439 4.908 4.470 -0.001 0.000 0.266 76 S C -2.576 171.388 174.600 -1.060 0.000 1.149 76 S CA -0.834 57.010 58.200 -0.594 0.000 0.818 76 S CB 1.231 64.163 63.200 -0.445 0.000 1.130 76 S HN -0.224 nan 8.310 nan 0.000 0.476 77 P HA -0.001 nan 4.420 nan 0.000 0.216 77 P C 1.535 178.531 177.300 -0.508 0.000 1.153 77 P CA 1.336 63.908 63.100 -0.880 0.000 0.844 77 P CB 0.054 31.358 31.700 -0.661 0.000 0.787 78 Q N 0.095 119.629 119.800 -0.443 0.000 2.172 78 Q HA -0.026 4.313 4.340 -0.001 0.000 0.200 78 Q C 1.866 177.735 176.000 -0.218 0.000 0.964 78 Q CA 1.706 57.324 55.803 -0.309 0.000 0.855 78 Q CB -1.265 27.257 28.738 -0.360 0.000 0.918 78 Q HN 0.080 nan 8.270 nan 0.000 0.444 79 A N -0.386 122.304 122.820 -0.216 0.000 2.167 79 A HA 0.301 4.621 4.320 -0.001 0.000 0.214 79 A C 1.321 178.495 177.584 -0.683 0.000 1.151 79 A CA 0.677 52.616 52.037 -0.164 0.000 0.735 79 A CB -0.742 18.232 19.000 -0.043 0.000 0.802 79 A HN 0.438 nan 8.150 nan 0.000 0.467 80 G N -2.333 105.917 108.800 -0.916 0.000 2.494 80 G HA2 0.440 4.400 3.960 -0.001 0.000 0.270 80 G HA3 0.440 4.400 3.960 -0.001 0.000 0.270 80 G C 0.780 174.958 174.900 -1.205 0.000 1.423 80 G CA 0.163 44.187 45.100 -1.793 0.000 1.055 80 G HN 1.179 nan 8.290 nan 0.000 0.536 81 G N -3.451 104.785 108.800 -0.939 0.000 3.987 81 G HA2 0.002 3.962 3.960 -0.001 0.000 0.220 81 G HA3 0.002 3.962 3.960 -0.001 0.000 0.220 81 G C -0.581 174.099 174.900 -0.366 0.000 0.871 81 G CA -0.314 44.412 45.100 -0.624 0.000 0.881 81 G HN 0.446 nan 8.290 nan 0.000 0.674 82 Y N 1.765 122.106 120.300 0.069 0.000 2.341 82 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 82 Y C 0.714 176.782 175.900 0.279 0.000 0.965 82 Y CA -1.879 56.352 58.100 0.219 0.000 1.108 82 Y CB 1.662 40.270 38.460 0.247 0.000 1.180 82 Y HN -0.098 nan 8.280 nan 0.000 0.458 83 D N 1.512 122.105 120.400 0.322 0.000 2.149 83 D HA -0.171 4.469 4.640 -0.001 0.000 0.198 83 D C 0.210 176.633 176.300 0.206 0.000 0.990 83 D CA 1.688 55.754 54.000 0.110 0.000 0.839 83 D CB 0.005 40.675 40.800 -0.218 0.000 0.948 83 D HN 0.620 nan 8.370 nan 0.000 0.460 84 N N -0.334 118.509 118.700 0.238 0.000 2.451 84 N HA 0.357 5.097 4.740 -0.001 0.000 0.264 84 N C -0.766 174.873 175.510 0.215 0.000 1.167 84 N CA -0.181 52.991 53.050 0.203 0.000 0.898 84 N CB 1.148 39.727 38.487 0.153 0.000 1.176 84 N HN -0.006 nan 8.380 nan 0.000 0.507 85 A N 1.213 124.199 122.820 0.275 0.000 2.337 85 A HA 0.627 4.947 4.320 -0.001 0.000 0.329 85 A C -2.447 175.198 177.584 0.102 0.000 1.146 85 A CA -1.731 50.414 52.037 0.180 0.000 0.800 85 A CB 1.296 20.376 19.000 0.133 0.000 1.220 85 A HN -0.008 nan 8.150 nan 0.000 0.472 86 P HA 0.434 nan 4.420 nan 0.000 0.274 86 P C 0.118 177.541 177.300 0.204 0.000 1.246 86 P CA 0.123 63.310 63.100 0.146 0.000 0.795 86 P CB 1.390 33.221 31.700 0.219 0.000 1.006 87 G N -1.133 107.804 108.800 0.229 0.000 2.680 87 G HA2 0.546 4.506 3.960 -0.001 0.000 0.290 87 G HA3 0.546 4.506 3.960 -0.001 0.000 0.290 87 G C -0.642 174.406 174.900 0.247 0.000 1.355 87 G CA -0.809 44.441 45.100 0.250 0.000 0.903 87 G HN 0.386 nan 8.290 nan 0.000 0.474 88 V N -2.779 117.282 119.914 0.245 0.000 2.711 88 V HA 0.400 4.520 4.120 -0.001 0.000 0.335 88 V C 0.121 176.350 176.094 0.225 0.000 1.235 88 V CA -0.400 61.985 62.300 0.142 0.000 1.250 88 V CB -0.828 30.986 31.823 -0.015 0.000 1.469 88 V HN 0.986 nan 8.190 nan 0.000 0.646 89 W N 0.715 122.101 121.300 0.143 0.000 2.873 89 W HA 0.630 5.290 4.660 -0.001 0.000 0.282 89 W C 0.570 177.143 176.519 0.090 0.000 1.118 89 W CA 0.450 57.855 57.345 0.099 0.000 1.480 89 W CB -0.450 29.062 29.460 0.086 0.000 0.954 89 W HN 0.368 nan 8.180 nan 0.000 0.591 90 S N 0.641 116.181 115.700 -0.266 0.000 2.681 90 S HA 0.354 4.824 4.470 -0.001 0.000 0.299 90 S C 0.654 175.224 174.600 -0.051 0.000 1.113 90 S CA -0.315 57.812 58.200 -0.120 0.000 1.013 90 S CB 2.207 65.241 63.200 -0.277 0.000 1.076 90 S HN 0.258 nan 8.310 nan 0.000 0.534 91 E N 0.556 120.755 120.200 -0.001 0.000 2.150 91 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 91 E C 1.545 178.133 176.600 -0.021 0.000 0.985 91 E CA 0.948 57.353 56.400 0.008 0.000 0.814 91 E CB -0.074 29.637 29.700 0.019 0.000 0.752 91 E HN 0.868 nan 8.360 nan 0.000 0.466 92 E N 0.684 120.853 120.200 -0.053 0.000 2.347 92 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 92 E C 1.715 178.251 176.600 -0.106 0.000 1.008 92 E CA 0.671 57.026 56.400 -0.074 0.000 0.852 92 E CB 0.240 29.893 29.700 -0.078 0.000 0.783 92 E HN 0.312 nan 8.360 nan 0.000 0.505 93 Q N -0.919 118.816 119.800 -0.109 0.000 2.324 93 Q HA 0.019 4.358 4.340 -0.001 0.000 0.207 93 Q C 1.942 177.983 176.000 0.068 0.000 0.928 93 Q CA 0.377 56.126 55.803 -0.089 0.000 0.890 93 Q CB 0.135 28.817 28.738 -0.093 0.000 1.001 93 Q HN 0.246 nan 8.270 nan 0.000 0.517 94 M N 0.477 120.145 119.600 0.113 0.000 2.213 94 M HA -0.101 4.378 4.480 -0.001 0.000 0.263 94 M C 2.124 178.467 176.300 0.071 0.000 1.062 94 M CA 1.072 56.468 55.300 0.161 0.000 1.105 94 M CB -0.740 31.925 32.600 0.108 0.000 1.385 94 M HN 0.044 nan 8.290 nan 0.000 0.417 95 V N 0.061 119.977 119.914 0.004 0.000 2.515 95 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 95 V C 2.445 178.490 176.094 -0.081 0.000 1.058 95 V CA 1.379 63.662 62.300 -0.029 0.000 1.064 95 V CB -0.524 31.276 31.823 -0.039 0.000 0.675 95 V HN 0.372 nan 8.190 nan 0.000 0.461 96 E N -1.079 119.034 120.200 -0.146 0.000 2.051 96 E HA -0.160 4.190 4.350 -0.001 0.000 0.189 96 E C 2.017 178.411 176.600 -0.343 0.000 0.979 96 E CA 1.037 57.279 56.400 -0.263 0.000 0.803 96 E CB -0.305 29.167 29.700 -0.380 0.000 0.761 96 E HN 0.751 nan 8.360 nan 0.000 0.451 97 W N 1.605 122.691 121.300 -0.357 0.000 2.350 97 W HA -0.170 4.489 4.660 -0.001 0.000 0.289 97 W C 2.430 178.367 176.519 -0.970 0.000 1.215 97 W CA 1.504 58.406 57.345 -0.738 0.000 1.236 97 W CB -0.364 28.696 29.460 -0.667 0.000 1.130 97 W HN 0.049 nan 8.180 nan 0.000 0.541 98 T N 0.297 114.718 114.554 -0.221 0.000 2.746 98 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 98 T C 1.548 176.199 174.700 -0.082 0.000 1.039 98 T CA 1.570 63.625 62.100 -0.075 0.000 1.142 98 T CB -0.254 68.630 68.868 0.028 0.000 0.866 98 T HN 0.178 nan 8.240 nan 0.000 0.444 99 K N 0.499 120.830 120.400 -0.116 0.000 2.147 99 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 99 K C 2.174 178.724 176.600 -0.084 0.000 1.049 99 K CA 1.019 57.260 56.287 -0.077 0.000 0.936 99 K CB -0.276 32.173 32.500 -0.084 0.000 0.722 99 K HN 0.364 nan 8.250 nan 0.000 0.446 100 I N 0.173 120.632 120.570 -0.186 0.000 2.193 100 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 100 I C 1.875 177.964 176.117 -0.046 0.000 1.084 100 I CA 1.002 62.214 61.300 -0.147 0.000 1.365 100 I CB -0.276 37.549 38.000 -0.291 0.000 1.064 100 I HN -0.022 nan 8.210 nan 0.000 0.410 101 F N 1.453 121.353 119.950 -0.083 0.000 2.202 101 F HA -0.211 4.316 4.527 -0.001 0.000 0.301 101 F C 2.232 177.830 175.800 -0.337 0.000 1.082 101 F CA 1.200 59.044 58.000 -0.261 0.000 1.313 101 F CB -1.694 37.201 39.000 -0.175 0.000 1.024 101 F HN 0.206 nan 8.300 nan 0.000 0.495 102 N N -0.085 118.655 118.700 0.067 0.000 2.171 102 N HA -0.079 4.661 4.740 -0.001 0.000 0.184 102 N C 2.085 177.628 175.510 0.056 0.000 1.021 102 N CA 0.824 53.928 53.050 0.091 0.000 0.854 102 N CB -0.265 38.276 38.487 0.089 0.000 0.994 102 N HN 0.218 nan 8.380 nan 0.000 0.426 103 A N 1.600 124.440 122.820 0.033 0.000 1.908 103 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 103 A C 2.122 179.729 177.584 0.038 0.000 1.181 103 A CA 1.158 53.220 52.037 0.041 0.000 0.627 103 A CB -0.676 18.355 19.000 0.051 0.000 0.818 103 A HN 0.190 nan 8.150 nan 0.000 0.445 104 I N -1.412 119.164 120.570 0.010 0.000 2.163 104 I HA -0.220 3.950 4.170 -0.001 0.000 0.240 104 I C 2.430 178.539 176.117 -0.014 0.000 1.081 104 I CA 1.268 62.562 61.300 -0.011 0.000 1.353 104 I CB -0.589 37.387 38.000 -0.040 0.000 1.054 104 I HN 0.365 nan 8.210 nan 0.000 0.407 105 H N 0.345 119.422 119.070 0.012 0.000 2.387 105 H HA -0.187 4.369 4.556 -0.001 0.000 0.299 105 H C 2.023 177.323 175.328 -0.046 0.000 1.090 105 H CA 1.382 57.402 56.048 -0.047 0.000 1.332 105 H CB -0.376 29.383 29.762 -0.005 0.000 1.386 105 H HN 0.444 nan 8.280 nan 0.000 0.516 106 E N 0.712 120.980 120.200 0.113 0.000 2.204 106 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 106 E C 1.420 178.039 176.600 0.031 0.000 0.990 106 E CA 0.641 57.078 56.400 0.062 0.000 0.821 106 E CB 0.276 30.009 29.700 0.056 0.000 0.750 106 E HN 0.071 nan 8.360 nan 0.000 0.477 107 K N 0.499 120.912 120.400 0.022 0.000 2.487 107 K HA -0.004 4.316 4.320 -0.001 0.000 0.192 107 K C 0.125 176.713 176.600 -0.021 0.000 1.027 107 K CA 0.388 56.681 56.287 0.009 0.000 1.054 107 K CB 0.228 32.738 32.500 0.017 0.000 0.824 107 K HN 0.127 nan 8.250 nan 0.000 0.510 108 K N -0.126 120.242 120.400 -0.053 0.000 3.299 108 K HA -0.100 4.219 4.320 -0.001 0.000 0.284 108 K C -0.213 176.182 176.600 -0.343 0.000 1.235 108 K CA 0.328 56.532 56.287 -0.139 0.000 0.833 108 K CB -1.744 30.719 32.500 -0.063 0.000 1.330 108 K HN 0.005 nan 8.250 nan 0.000 0.510 109 S N -0.608 114.880 115.700 -0.352 0.000 2.776 109 S HA 0.844 5.314 4.470 -0.001 0.000 0.306 109 S C -0.309 173.854 174.600 -0.729 0.000 1.114 109 S CA -0.724 57.176 58.200 -0.500 0.000 0.973 109 S CB 0.782 63.920 63.200 -0.104 0.000 1.250 109 S HN 0.224 nan 8.310 nan 0.000 0.549 110 F N 0.078 120.137 119.950 0.182 0.000 2.577 110 F HA 0.734 5.261 4.527 -0.001 0.000 0.318 110 F C -0.240 175.683 175.800 0.204 0.000 1.065 110 F CA -0.929 57.207 58.000 0.227 0.000 0.929 110 F CB 1.485 40.643 39.000 0.264 0.000 1.237 110 F HN 0.254 nan 8.300 nan 0.000 0.468 111 V N 1.812 121.895 119.914 0.281 0.000 2.709 111 V HA 0.598 4.718 4.120 -0.001 0.000 0.308 111 V C -2.122 173.957 176.094 -0.026 0.000 1.062 111 V CA -0.676 61.701 62.300 0.128 0.000 0.901 111 V CB 1.726 33.477 31.823 -0.120 0.000 1.003 111 V HN 0.724 nan 8.190 nan 0.000 0.425 112 W N 4.565 125.829 121.300 -0.061 0.000 2.619 112 W HA 0.659 5.319 4.660 -0.000 0.000 0.327 112 W C -0.459 176.018 176.519 -0.069 0.000 1.027 112 W CA -0.773 56.537 57.345 -0.057 0.000 1.233 112 W CB 1.910 31.409 29.460 0.066 0.000 1.370 112 W HN 0.425 nan 8.180 nan 0.000 0.453 113 V N 3.950 123.871 119.914 0.011 0.000 2.530 113 V HA 0.141 4.260 4.120 -0.001 0.000 0.282 113 V C 0.343 176.490 176.094 0.088 0.000 1.048 113 V CA -0.737 61.542 62.300 -0.035 0.000 0.997 113 V CB 0.926 32.633 31.823 -0.194 0.000 0.987 113 V HN 0.519 nan 8.190 nan 0.000 0.477 114 N N 5.145 123.902 118.700 0.095 0.000 2.426 114 N HA 0.281 5.021 4.740 -0.001 0.000 0.257 114 N C -0.804 174.814 175.510 0.180 0.000 1.002 114 N CA -0.443 52.690 53.050 0.137 0.000 0.942 114 N CB 1.040 39.574 38.487 0.077 0.000 1.112 114 N HN 0.623 nan 8.380 nan 0.000 0.499 115 L N 3.241 124.614 121.223 0.251 0.000 2.315 115 L HA 0.249 4.589 4.340 -0.001 0.000 0.283 115 L C -0.257 176.879 176.870 0.444 0.000 1.089 115 L CA -0.607 54.428 54.840 0.325 0.000 0.833 115 L CB 0.342 42.634 42.059 0.389 0.000 1.170 115 L HN 0.435 nan 8.230 nan 0.000 0.442 116 W N 5.041 126.450 121.300 0.182 0.000 2.529 116 W HA 0.603 5.263 4.660 -0.000 0.000 0.321 116 W C -1.221 175.387 176.519 0.149 0.000 1.047 116 W CA -0.900 56.524 57.345 0.132 0.000 1.216 116 W CB 1.573 31.104 29.460 0.118 0.000 1.357 116 W HN 0.003 nan 8.180 nan 0.000 0.489 117 V N 8.066 127.983 119.914 0.006 0.000 2.524 117 V HA 0.150 4.270 4.120 -0.001 0.000 0.297 117 V C 0.776 176.654 176.094 -0.361 0.000 1.035 117 V CA -0.596 61.568 62.300 -0.227 0.000 0.867 117 V CB 1.457 33.130 31.823 -0.251 0.000 1.004 117 V HN 0.612 nan 8.190 nan 0.000 0.426 118 L N 3.430 124.343 121.223 -0.516 0.000 2.217 118 L HA 0.200 4.539 4.340 -0.001 0.000 0.211 118 L C 1.853 178.719 176.870 -0.007 0.000 1.107 118 L CA 1.360 55.998 54.840 -0.338 0.000 0.783 118 L CB -0.687 40.998 42.059 -0.623 0.000 0.919 118 L HN 0.996 nan 8.230 nan 0.000 0.442 119 G N 1.025 109.776 108.800 -0.081 0.000 2.596 119 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.295 119 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.295 119 G C 0.136 175.113 174.900 0.129 0.000 1.240 119 G CA 0.515 45.595 45.100 -0.035 0.000 0.985 119 G HN 0.523 nan 8.290 nan 0.000 0.555 120 W N 0.968 122.227 121.300 -0.069 0.000 2.961 120 W HA 0.609 5.269 4.660 -0.001 0.000 0.240 120 W C 1.904 178.523 176.519 0.167 0.000 1.305 120 W CA 0.997 58.325 57.345 -0.028 0.000 1.465 120 W CB -1.502 27.869 29.460 -0.148 0.000 1.135 120 W HN 1.082 nan 8.180 nan 0.000 0.688 121 A N 0.650 123.781 122.820 0.517 0.000 2.218 121 A HA 0.558 4.878 4.320 -0.001 0.000 0.209 121 A C 1.473 179.083 177.584 0.043 0.000 1.168 121 A CA 0.416 52.618 52.037 0.276 0.000 0.804 121 A CB -0.782 18.418 19.000 0.334 0.000 0.834 121 A HN 0.212 nan 8.150 nan 0.000 0.482 122 A N -0.486 122.300 122.820 -0.056 0.000 2.332 122 A HA 0.578 4.898 4.320 -0.001 0.000 0.258 122 A C -0.547 176.869 177.584 -0.280 0.000 1.087 122 A CA -0.388 51.390 52.037 -0.432 0.000 0.802 122 A CB -0.134 18.645 19.000 -0.370 0.000 1.042 122 A HN 0.220 nan 8.150 nan 0.000 0.489 123 F N 1.286 121.139 119.950 -0.161 0.000 2.472 123 F HA 0.328 4.854 4.527 -0.001 0.000 0.364 123 F C -1.544 174.048 175.800 -0.348 0.000 1.090 123 F CA -1.617 56.278 58.000 -0.175 0.000 1.188 123 F CB 0.685 39.664 39.000 -0.034 0.000 1.105 123 F HN 0.388 nan 8.300 nan 0.000 0.536 124 P HA -0.145 nan 4.420 nan 0.000 0.217 124 P C 1.045 178.220 177.300 -0.208 0.000 1.150 124 P CA 1.351 64.139 63.100 -0.521 0.000 0.832 124 P CB 0.171 31.439 31.700 -0.722 0.000 0.787 125 D N -1.378 118.943 120.400 -0.132 0.000 2.194 125 D HA -0.110 4.529 4.640 -0.001 0.000 0.204 125 D C 1.470 177.742 176.300 -0.046 0.000 0.964 125 D CA 0.991 54.940 54.000 -0.085 0.000 0.846 125 D CB -1.502 39.242 40.800 -0.094 0.000 0.962 125 D HN 0.025 nan 8.370 nan 0.000 0.490 126 N N -0.079 118.619 118.700 -0.003 0.000 2.309 126 N HA 0.028 4.767 4.740 -0.001 0.000 0.182 126 N C 1.800 177.306 175.510 -0.007 0.000 1.018 126 N CA 0.497 53.565 53.050 0.031 0.000 0.876 126 N CB -0.123 38.452 38.487 0.147 0.000 0.972 126 N HN 0.246 nan 8.380 nan 0.000 0.434 127 L N -0.684 120.511 121.223 -0.046 0.000 2.209 127 L HA 0.128 4.468 4.340 -0.001 0.000 0.207 127 L C 2.177 179.017 176.870 -0.050 0.000 1.094 127 L CA 0.603 55.404 54.840 -0.065 0.000 0.790 127 L CB -0.306 41.703 42.059 -0.083 0.000 0.932 127 L HN 0.100 nan 8.230 nan 0.000 0.447 128 A N 0.314 123.104 122.820 -0.049 0.000 1.930 128 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 128 A C 2.441 180.010 177.584 -0.026 0.000 1.175 128 A CA 1.380 53.394 52.037 -0.039 0.000 0.627 128 A CB -0.499 18.474 19.000 -0.044 0.000 0.815 128 A HN 0.326 nan 8.150 nan 0.000 0.443 129 R N -0.136 120.354 120.500 -0.017 0.000 2.083 129 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 129 R C 0.477 176.781 176.300 0.006 0.000 1.137 129 R CA 1.991 58.090 56.100 -0.001 0.000 0.951 129 R CB -0.337 29.971 30.300 0.013 0.000 0.851 129 R HN 0.355 nan 8.270 nan 0.000 0.434 130 D N -1.014 119.389 120.400 0.005 0.000 2.340 130 D HA 0.120 4.759 4.640 -0.001 0.000 0.220 130 D C 0.658 176.946 176.300 -0.021 0.000 1.039 130 D CA 0.987 54.990 54.000 0.006 0.000 0.866 130 D CB 0.568 41.378 40.800 0.017 0.000 0.913 130 D HN 0.562 nan 8.370 nan 0.000 0.523 131 G N 0.752 109.534 108.800 -0.029 0.000 2.182 131 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 131 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 131 G C 0.048 174.910 174.900 -0.063 0.000 1.042 131 G CA 0.017 45.092 45.100 -0.042 0.000 0.775 131 G HN 0.316 nan 8.290 nan 0.000 0.501 132 L N -1.082 120.100 121.223 -0.068 0.000 2.332 132 L HA 0.708 5.048 4.340 -0.001 0.000 0.269 132 L C 1.224 178.056 176.870 -0.063 0.000 1.016 132 L CA -1.403 53.384 54.840 -0.088 0.000 0.809 132 L CB 1.096 43.088 42.059 -0.112 0.000 1.280 132 L HN 0.106 nan 8.230 nan 0.000 0.447 133 R N -0.172 120.287 120.500 -0.067 0.000 2.583 133 R HA 0.208 4.547 4.340 -0.001 0.000 0.268 133 R C -0.953 175.409 176.300 0.104 0.000 1.101 133 R CA -0.381 55.708 56.100 -0.018 0.000 1.180 133 R CB 0.599 30.844 30.300 -0.092 0.000 1.128 133 R HN 0.530 nan 8.270 nan 0.000 0.568 134 Y N 1.792 122.092 120.300 -0.001 0.000 2.854 134 Y HA 0.146 4.695 4.550 -0.001 0.000 0.330 134 Y C -0.773 175.188 175.900 0.101 0.000 1.037 134 Y CA -1.125 56.991 58.100 0.027 0.000 1.263 134 Y CB 0.467 38.940 38.460 0.023 0.000 1.120 134 Y HN 0.547 nan 8.280 nan 0.000 0.532 135 D N 2.262 122.753 120.400 0.152 0.000 2.377 135 D HA 0.342 4.982 4.640 -0.001 0.000 0.245 135 D C -0.407 175.854 176.300 -0.064 0.000 1.196 135 D CA 0.308 54.367 54.000 0.099 0.000 0.962 135 D CB 1.934 42.870 40.800 0.226 0.000 1.127 135 D HN 0.484 nan 8.370 nan 0.000 0.471 136 S N -1.972 113.691 115.700 -0.062 0.000 2.688 136 S HA 0.406 4.876 4.470 -0.001 0.000 0.266 136 S C 0.162 174.563 174.600 -0.331 0.000 1.061 136 S CA 0.053 58.124 58.200 -0.216 0.000 0.844 136 S CB 0.421 63.492 63.200 -0.216 0.000 1.103 136 S HN 0.336 nan 8.310 nan 0.000 0.471 137 A N 1.244 123.651 122.820 -0.688 0.000 1.873 137 A HA 0.366 4.685 4.320 -0.001 0.000 0.215 137 A C 1.083 178.326 177.584 -0.568 0.000 1.186 137 A CA 1.730 53.094 52.037 -1.122 0.000 0.616 137 A CB -0.690 17.495 19.000 -1.358 0.000 0.823 137 A HN 0.758 nan 8.150 nan 0.000 0.442 138 S N -1.233 114.227 115.700 -0.401 0.000 2.806 138 S HA 0.469 4.939 4.470 -0.001 0.000 0.315 138 S C -0.329 174.177 174.600 -0.157 0.000 1.127 138 S CA 0.053 58.101 58.200 -0.254 0.000 0.918 138 S CB 1.286 64.342 63.200 -0.240 0.000 1.240 138 S HN 0.568 nan 8.310 nan 0.000 0.552 139 D N -1.307 119.021 120.400 -0.120 0.000 2.539 139 D HA 0.038 4.678 4.640 -0.001 0.000 0.232 139 D C 0.122 176.383 176.300 -0.065 0.000 1.256 139 D CA -0.185 53.800 54.000 -0.026 0.000 0.810 139 D CB -0.889 39.895 40.800 -0.026 0.000 1.090 139 D HN 0.640 nan 8.370 nan 0.000 0.519 140 N N -0.097 118.479 118.700 -0.207 0.000 2.177 140 N HA 0.179 4.919 4.740 -0.001 0.000 0.218 140 N C -0.559 174.627 175.510 -0.540 0.000 1.182 140 N CA -0.463 52.389 53.050 -0.331 0.000 0.882 140 N CB 1.715 40.079 38.487 -0.203 0.000 1.052 140 N HN -0.010 nan 8.380 nan 0.000 0.519 141 V N 1.165 120.754 119.914 -0.543 0.000 2.612 141 V HA 0.540 4.659 4.120 -0.001 0.000 0.301 141 V C -1.828 174.111 176.094 -0.258 0.000 1.059 141 V CA -0.733 61.291 62.300 -0.460 0.000 0.886 141 V CB 1.101 32.765 31.823 -0.264 0.000 1.007 141 V HN 0.031 nan 8.190 nan 0.000 0.426 142 F N 5.118 125.057 119.950 -0.018 0.000 2.507 142 F HA 0.531 5.057 4.527 -0.001 0.000 0.327 142 F C 1.139 176.604 175.800 -0.558 0.000 1.068 142 F CA -1.071 56.836 58.000 -0.155 0.000 0.965 142 F CB 1.773 40.710 39.000 -0.106 0.000 1.192 142 F HN 0.526 nan 8.300 nan 0.000 0.476 143 M N 0.632 119.621 119.600 -1.018 0.000 2.110 143 M HA -0.227 4.253 4.480 -0.001 0.000 0.257 143 M C 0.075 176.031 176.300 -0.573 0.000 1.071 143 M CA 2.534 56.906 55.300 -1.547 0.000 1.096 143 M CB -0.043 31.615 32.600 -1.570 0.000 1.300 143 M HN 0.902 nan 8.290 nan 0.000 0.411 144 D N -3.219 116.999 120.400 -0.303 0.000 3.703 144 D HA 0.360 4.999 4.640 -0.001 0.000 0.315 144 D C 0.386 176.663 176.300 -0.038 0.000 1.464 144 D CA 0.087 54.006 54.000 -0.135 0.000 0.982 144 D CB -0.004 40.715 40.800 -0.135 0.000 1.391 144 D HN 0.078 nan 8.370 nan 0.000 0.625 145 A N -0.084 122.720 122.820 -0.027 0.000 1.843 145 A HA -0.023 4.297 4.320 -0.001 0.000 0.213 145 A C 1.831 179.405 177.584 -0.017 0.000 1.202 145 A CA 1.837 53.872 52.037 -0.004 0.000 0.607 145 A CB -1.178 17.822 19.000 -0.001 0.000 0.847 145 A HN 0.696 nan 8.150 nan 0.000 0.445 146 E N -0.883 119.304 120.200 -0.022 0.000 2.418 146 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 146 E C 1.666 178.245 176.600 -0.035 0.000 1.026 146 E CA 0.862 57.247 56.400 -0.025 0.000 0.862 146 E CB -0.133 29.560 29.700 -0.011 0.000 0.799 146 E HN 0.480 nan 8.360 nan 0.000 0.518 147 Q N 1.146 120.921 119.800 -0.043 0.000 2.163 147 Q HA -0.122 4.217 4.340 -0.001 0.000 0.198 147 Q C 1.990 177.939 176.000 -0.084 0.000 0.954 147 Q CA 1.724 57.504 55.803 -0.039 0.000 0.851 147 Q CB 0.073 28.785 28.738 -0.043 0.000 0.928 147 Q HN 0.742 nan 8.270 nan 0.000 0.459 148 E N -0.415 119.706 120.200 -0.132 0.000 2.427 148 E HA 0.042 4.392 4.350 -0.001 0.000 0.196 148 E C 1.613 178.098 176.600 -0.190 0.000 1.028 148 E CA 0.743 56.955 56.400 -0.314 0.000 0.864 148 E CB 0.032 29.595 29.700 -0.229 0.000 0.813 148 E HN 0.156 nan 8.360 nan 0.000 0.514 149 A N 2.133 124.890 122.820 -0.105 0.000 1.874 149 A HA -0.055 4.265 4.320 -0.001 0.000 0.214 149 A C 2.077 179.607 177.584 -0.089 0.000 1.189 149 A CA 1.056 53.047 52.037 -0.077 0.000 0.615 149 A CB -0.154 18.816 19.000 -0.050 0.000 0.830 149 A HN 0.093 nan 8.150 nan 0.000 0.443 150 K N -0.078 120.263 120.400 -0.099 0.000 2.217 150 K HA 0.083 4.403 4.320 -0.001 0.000 0.202 150 K C 2.184 178.700 176.600 -0.139 0.000 1.051 150 K CA 0.752 56.970 56.287 -0.115 0.000 0.952 150 K CB -0.207 32.223 32.500 -0.117 0.000 0.736 150 K HN 0.423 nan 8.250 nan 0.000 0.453 151 A N 2.061 124.789 122.820 -0.152 0.000 1.877 151 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 151 A C 1.987 179.515 177.584 -0.093 0.000 1.186 151 A CA 1.434 53.395 52.037 -0.127 0.000 0.620 151 A CB -0.138 18.788 19.000 -0.125 0.000 0.822 151 A HN 0.038 nan 8.150 nan 0.000 0.443 152 K N -0.132 120.208 120.400 -0.099 0.000 2.031 152 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 152 K C 2.066 178.635 176.600 -0.052 0.000 1.049 152 K CA 1.456 57.705 56.287 -0.064 0.000 0.939 152 K CB -0.471 31.995 32.500 -0.056 0.000 0.717 152 K HN 0.605 nan 8.250 nan 0.000 0.438 153 K N 0.814 121.178 120.400 -0.059 0.000 2.089 153 K HA -0.153 4.167 4.320 -0.001 0.000 0.210 153 K C 1.575 178.145 176.600 -0.050 0.000 1.048 153 K CA 1.714 57.970 56.287 -0.052 0.000 0.926 153 K CB -0.056 32.408 32.500 -0.060 0.000 0.714 153 K HN 0.088 nan 8.250 nan 0.000 0.448 154 A N 0.779 123.563 122.820 -0.060 0.000 2.275 154 A HA 0.023 4.343 4.320 -0.001 0.000 0.212 154 A C 0.461 178.022 177.584 -0.039 0.000 1.201 154 A CA 0.531 52.535 52.037 -0.054 0.000 0.843 154 A CB -0.352 18.604 19.000 -0.073 0.000 0.873 154 A HN 0.688 nan 8.150 nan 0.000 0.492 155 N N -0.390 118.290 118.700 -0.032 0.000 2.725 155 N HA -0.199 4.541 4.740 -0.001 0.000 0.251 155 N C -0.733 174.772 175.510 -0.008 0.000 1.031 155 N CA 1.011 54.051 53.050 -0.017 0.000 0.720 155 N CB -1.462 37.016 38.487 -0.014 0.000 0.930 155 N HN 0.404 nan 8.380 nan 0.000 0.543 156 N N 0.127 118.824 118.700 -0.005 0.000 2.791 156 N HA 0.398 5.137 4.740 -0.001 0.000 0.265 156 N C -2.857 172.711 175.510 0.097 0.000 1.580 156 N CA -1.605 51.461 53.050 0.028 0.000 0.809 156 N CB 0.901 39.385 38.487 -0.005 0.000 1.178 156 N HN 0.174 nan 8.380 nan 0.000 0.499 157 P HA -0.045 nan 4.420 nan 0.000 0.266 157 P C -0.307 177.099 177.300 0.175 0.000 1.193 157 P CA 0.123 63.285 63.100 0.103 0.000 0.770 157 P CB 0.548 32.301 31.700 0.090 0.000 0.836 158 Q N 1.989 121.864 119.800 0.125 0.000 2.289 158 Q HA -0.026 4.314 4.340 -0.001 0.000 0.273 158 Q C -0.571 175.479 176.000 0.083 0.000 1.029 158 Q CA 0.059 55.850 55.803 -0.018 0.000 0.896 158 Q CB 0.062 28.770 28.738 -0.051 0.000 1.182 158 Q HN 0.454 nan 8.270 nan 0.000 0.385 159 H N 2.093 121.139 119.070 -0.039 0.000 2.519 159 H HA 0.216 4.772 4.556 -0.001 0.000 0.316 159 H C -0.898 174.416 175.328 -0.024 0.000 1.065 159 H CA -0.236 55.809 56.048 -0.006 0.000 1.264 159 H CB 1.325 31.098 29.762 0.018 0.000 1.413 159 H HN 0.535 nan 8.280 nan 0.000 0.465 160 S N 6.544 121.961 115.700 -0.472 0.000 2.423 160 S HA 0.154 4.623 4.470 -0.001 0.000 0.302 160 S C 0.076 174.406 174.600 -0.450 0.000 1.143 160 S CA -0.802 57.178 58.200 -0.367 0.000 1.080 160 S CB -0.712 62.325 63.200 -0.272 0.000 1.081 160 S HN 0.617 nan 8.310 nan 0.000 0.522 161 L N 4.877 126.023 121.223 -0.129 0.000 2.573 161 L HA 0.059 4.398 4.340 -0.001 0.000 0.290 161 L C 1.363 178.217 176.870 -0.028 0.000 1.247 161 L CA 0.078 54.949 54.840 0.051 0.000 0.876 161 L CB -0.071 42.120 42.059 0.220 0.000 1.123 161 L HN 0.706 nan 8.230 nan 0.000 0.505 162 T N -1.050 113.513 114.554 0.015 0.000 2.944 162 T HA 0.293 4.643 4.350 -0.001 0.000 0.284 162 T C 0.883 175.540 174.700 -0.071 0.000 1.010 162 T CA -0.987 61.103 62.100 -0.015 0.000 1.025 162 T CB 1.554 70.439 68.868 0.029 0.000 1.079 162 T HN 0.540 nan 8.240 nan 0.000 0.516 163 K N 0.407 120.771 120.400 -0.059 0.000 2.074 163 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 163 K C 1.649 178.191 176.600 -0.096 0.000 1.048 163 K CA 2.004 58.242 56.287 -0.082 0.000 0.926 163 K CB -0.182 32.342 32.500 0.039 0.000 0.713 163 K HN 0.596 nan 8.250 nan 0.000 0.444 164 D N 0.716 121.086 120.400 -0.050 0.000 2.178 164 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 164 D C 1.598 177.860 176.300 -0.063 0.000 0.974 164 D CA 1.064 55.037 54.000 -0.046 0.000 0.841 164 D CB 0.018 40.802 40.800 -0.026 0.000 0.953 164 D HN 0.355 nan 8.370 nan 0.000 0.478 165 E N 0.157 120.325 120.200 -0.053 0.000 2.208 165 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 165 E C 2.175 178.761 176.600 -0.024 0.000 0.988 165 E CA 0.183 56.557 56.400 -0.043 0.000 0.828 165 E CB 0.216 29.938 29.700 0.035 0.000 0.763 165 E HN 0.298 nan 8.360 nan 0.000 0.478 166 I N 0.849 121.329 120.570 -0.150 0.000 2.406 166 I HA -0.193 3.977 4.170 -0.001 0.000 0.249 166 I C 2.338 178.325 176.117 -0.215 0.000 1.122 166 I CA 0.735 61.813 61.300 -0.370 0.000 1.431 166 I CB 0.044 37.436 38.000 -1.013 0.000 1.087 166 I HN -0.051 nan 8.210 nan 0.000 0.424 167 K N 0.979 121.287 120.400 -0.154 0.000 2.147 167 K HA -0.255 4.064 4.320 -0.001 0.000 0.205 167 K C 2.085 178.686 176.600 0.002 0.000 1.049 167 K CA 1.480 57.732 56.287 -0.058 0.000 0.936 167 K CB -0.133 32.341 32.500 -0.044 0.000 0.722 167 K HN 0.089 nan 8.250 nan 0.000 0.446 168 Q N -0.824 118.961 119.800 -0.026 0.000 2.046 168 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 168 Q C 1.612 177.612 176.000 -0.000 0.000 0.975 168 Q CA 1.710 57.480 55.803 -0.054 0.000 0.836 168 Q CB -0.521 28.127 28.738 -0.151 0.000 0.896 168 Q HN 0.447 nan 8.270 nan 0.000 0.428 169 Y N -0.040 120.281 120.300 0.035 0.000 2.274 169 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 169 Y C 1.901 177.966 175.900 0.276 0.000 1.145 169 Y CA 1.170 59.337 58.100 0.112 0.000 1.203 169 Y CB -0.086 38.527 38.460 0.255 0.000 0.984 169 Y HN 0.167 nan 8.280 nan 0.000 0.533 170 I N -0.656 120.168 120.570 0.424 0.000 2.546 170 I HA -0.246 3.924 4.170 -0.001 0.000 0.255 170 I C 2.012 178.289 176.117 0.266 0.000 1.163 170 I CA 1.174 62.707 61.300 0.389 0.000 1.457 170 I CB -0.243 37.885 38.000 0.214 0.000 1.092 170 I HN 0.109 nan 8.210 nan 0.000 0.434 171 K N 0.654 121.154 120.400 0.167 0.000 2.228 171 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 171 K C 1.770 178.434 176.600 0.107 0.000 1.051 171 K CA 0.906 57.257 56.287 0.106 0.000 0.960 171 K CB 0.070 32.598 32.500 0.047 0.000 0.743 171 K HN 0.357 nan 8.250 nan 0.000 0.458 172 E N -0.328 119.932 120.200 0.100 0.000 2.158 172 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 172 E C 1.503 178.163 176.600 0.101 0.000 0.982 172 E CA 0.711 57.144 56.400 0.054 0.000 0.823 172 E CB 0.009 29.686 29.700 -0.038 0.000 0.766 172 E HN 0.248 nan 8.360 nan 0.000 0.468 173 Y N 0.748 121.127 120.300 0.131 0.000 2.114 173 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 173 Y C 2.358 178.312 175.900 0.092 0.000 1.143 173 Y CA 0.997 59.169 58.100 0.121 0.000 1.135 173 Y CB -0.513 38.017 38.460 0.116 0.000 0.980 173 Y HN -0.125 nan 8.280 nan 0.000 0.499 174 V N -0.293 119.773 119.914 0.254 0.000 2.287 174 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 174 V C 2.299 178.464 176.094 0.118 0.000 1.053 174 V CA 2.169 64.560 62.300 0.151 0.000 1.027 174 V CB -0.755 31.136 31.823 0.113 0.000 0.646 174 V HN 0.305 nan 8.190 nan 0.000 0.447 175 Q N 0.484 120.354 119.800 0.116 0.000 2.061 175 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 175 Q C 2.172 178.239 176.000 0.112 0.000 0.984 175 Q CA 2.334 58.198 55.803 0.101 0.000 0.846 175 Q CB -0.715 28.083 28.738 0.099 0.000 0.902 175 Q HN 0.600 nan 8.270 nan 0.000 0.421 176 A N 0.136 123.036 122.820 0.133 0.000 1.902 176 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 176 A C 2.278 179.918 177.584 0.093 0.000 1.181 176 A CA 1.936 54.053 52.037 0.132 0.000 0.623 176 A CB -1.186 17.905 19.000 0.151 0.000 0.818 176 A HN 0.507 nan 8.150 nan 0.000 0.443 177 A N -0.092 122.791 122.820 0.105 0.000 1.883 177 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 177 A C 2.120 179.720 177.584 0.025 0.000 1.186 177 A CA 1.899 53.973 52.037 0.062 0.000 0.624 177 A CB -0.488 18.557 19.000 0.076 0.000 0.822 177 A HN 0.538 nan 8.150 nan 0.000 0.444 178 K N -0.381 120.045 120.400 0.043 0.000 2.097 178 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 178 K C 1.788 178.407 176.600 0.033 0.000 1.049 178 K CA 1.440 57.745 56.287 0.030 0.000 0.933 178 K CB -0.238 32.287 32.500 0.042 0.000 0.717 178 K HN 0.437 nan 8.250 nan 0.000 0.442 179 N N 0.517 119.248 118.700 0.052 0.000 2.080 179 N HA -0.099 4.640 4.740 -0.001 0.000 0.189 179 N C 1.847 177.390 175.510 0.055 0.000 1.036 179 N CA 1.287 54.375 53.050 0.063 0.000 0.846 179 N CB -0.498 38.039 38.487 0.083 0.000 1.015 179 N HN 0.003 nan 8.380 nan 0.000 0.423 180 S N 1.278 116.989 115.700 0.020 0.000 2.359 180 S HA -0.053 4.417 4.470 -0.001 0.000 0.224 180 S C 1.933 176.499 174.600 -0.056 0.000 1.035 180 S CA 0.757 58.950 58.200 -0.012 0.000 1.018 180 S CB -0.169 62.968 63.200 -0.106 0.000 0.876 180 S HN 0.220 nan 8.310 nan 0.000 0.448 181 I N 1.832 122.355 120.570 -0.078 0.000 2.394 181 I HA -0.074 4.096 4.170 -0.001 0.000 0.251 181 I C 2.628 178.722 176.117 -0.038 0.000 1.136 181 I CA 0.959 62.195 61.300 -0.105 0.000 1.425 181 I CB -1.757 36.182 38.000 -0.101 0.000 1.079 181 I HN 0.235 nan 8.210 nan 0.000 0.425 182 A N 0.753 123.577 122.820 0.007 0.000 1.969 182 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 182 A C 2.333 179.963 177.584 0.075 0.000 1.169 182 A CA 1.435 53.493 52.037 0.034 0.000 0.635 182 A CB -0.498 18.527 19.000 0.041 0.000 0.810 182 A HN 0.380 nan 8.150 nan 0.000 0.445 183 A N -1.826 121.071 122.820 0.128 0.000 2.238 183 A HA 0.424 4.744 4.320 -0.001 0.000 0.208 183 A C 1.619 179.387 177.584 0.308 0.000 1.177 183 A CA 1.148 53.324 52.037 0.232 0.000 0.804 183 A CB -0.804 18.396 19.000 0.335 0.000 0.823 183 A HN 1.807 nan 8.150 nan 0.000 0.482 184 G N -2.189 106.701 108.800 0.149 0.000 2.148 184 G HA2 0.149 4.108 3.960 -0.001 0.000 0.203 184 G HA3 0.149 4.108 3.960 -0.001 0.000 0.203 184 G C 0.368 175.242 174.900 -0.043 0.000 0.993 184 G CA 0.089 45.266 45.100 0.128 0.000 0.661 184 G HN 1.506 nan 8.290 nan 0.000 0.518 185 A N 0.188 122.775 122.820 -0.389 0.000 2.462 185 A HA 0.545 4.864 4.320 -0.001 0.000 0.243 185 A C 1.234 178.531 177.584 -0.478 0.000 1.076 185 A CA 0.729 52.305 52.037 -0.768 0.000 0.773 185 A CB 0.339 18.819 19.000 -0.868 0.000 1.010 185 A HN 0.188 nan 8.150 nan 0.000 0.493 186 D N 0.968 121.044 120.400 -0.540 0.000 2.224 186 D HA 0.169 4.808 4.640 -0.001 0.000 0.205 186 D C 0.961 176.622 176.300 -1.065 0.000 0.965 186 D CA 1.890 55.515 54.000 -0.625 0.000 0.852 186 D CB 0.290 40.792 40.800 -0.497 0.000 0.947 186 D HN 0.779 nan 8.370 nan 0.000 0.494 187 G N -0.656 107.365 108.800 -1.299 0.000 2.488 187 G HA2 0.442 4.402 3.960 -0.001 0.000 0.301 187 G HA3 0.442 4.402 3.960 -0.001 0.000 0.301 187 G C -1.637 173.036 174.900 -0.377 0.000 1.339 187 G CA -0.210 44.215 45.100 -1.125 0.000 0.803 187 G HN 0.101 nan 8.290 nan 0.000 0.482 188 V N -2.632 117.309 119.914 0.044 0.000 2.841 188 V HA 0.870 4.990 4.120 -0.001 0.000 0.310 188 V C -0.691 175.581 176.094 0.296 0.000 1.090 188 V CA -0.903 61.502 62.300 0.174 0.000 0.930 188 V CB 1.860 33.723 31.823 0.066 0.000 1.014 188 V HN 0.988 nan 8.190 nan 0.000 0.425 189 E N 3.829 124.192 120.200 0.271 0.000 2.092 189 E HA 0.507 4.857 4.350 -0.001 0.000 0.271 189 E C -0.775 175.913 176.600 0.147 0.000 0.919 189 E CA -0.852 55.664 56.400 0.193 0.000 0.760 189 E CB 1.416 31.273 29.700 0.263 0.000 1.106 189 E HN 0.807 nan 8.360 nan 0.000 0.408 190 I N 4.591 125.206 120.570 0.074 0.000 2.581 190 I HA -0.041 4.129 4.170 -0.001 0.000 0.285 190 I C 0.428 176.636 176.117 0.151 0.000 1.129 190 I CA 0.007 61.359 61.300 0.087 0.000 1.397 190 I CB 0.039 38.006 38.000 -0.055 0.000 1.399 190 I HN 0.477 nan 8.210 nan 0.000 0.537 191 H N 6.373 125.522 119.070 0.131 0.000 2.911 191 H HA 0.172 4.727 4.556 -0.000 0.000 0.273 191 H C 0.099 175.515 175.328 0.146 0.000 1.157 191 H CA -0.119 56.012 56.048 0.138 0.000 1.402 191 H CB 0.955 30.824 29.762 0.180 0.000 1.463 191 H HN 0.541 nan 8.280 nan 0.000 0.475 192 S N 3.457 119.375 115.700 0.365 0.000 2.581 192 S HA 0.620 5.089 4.470 -0.001 0.000 0.245 192 S C -0.237 174.533 174.600 0.284 0.000 1.115 192 S CA 0.054 58.384 58.200 0.218 0.000 1.093 192 S CB -0.635 62.610 63.200 0.074 0.000 0.853 192 S HN 0.782 nan 8.310 nan 0.000 0.479 193 A N 1.128 124.242 122.820 0.490 0.000 2.486 193 A HA 0.729 5.049 4.320 -0.001 0.000 0.277 193 A C 0.177 178.059 177.584 0.496 0.000 1.282 193 A CA -0.622 51.654 52.037 0.398 0.000 0.784 193 A CB 0.360 19.514 19.000 0.255 0.000 1.350 193 A HN 0.350 nan 8.150 nan 0.000 0.454 194 N N -0.702 118.225 118.700 0.377 0.000 2.678 194 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 194 N C 0.831 176.324 175.510 -0.029 0.000 1.119 194 N CA 2.384 55.657 53.050 0.371 0.000 0.718 194 N CB -1.482 37.433 38.487 0.713 0.000 1.060 194 N HN 2.247 nan 8.380 nan 0.000 0.552 195 G N -1.831 106.938 108.800 -0.050 0.000 2.160 195 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.244 195 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.244 195 G C -0.127 174.525 174.900 -0.412 0.000 1.022 195 G CA 0.529 45.500 45.100 -0.214 0.000 0.741 195 G HN 0.489 nan 8.290 nan 0.000 0.508 196 Y N -1.654 118.644 120.300 -0.002 0.000 2.545 196 Y HA 0.623 5.172 4.550 -0.001 0.000 0.324 196 Y C 1.618 177.418 175.900 -0.167 0.000 1.220 196 Y CA -0.715 57.341 58.100 -0.073 0.000 1.290 196 Y CB 0.239 38.674 38.460 -0.041 0.000 1.355 196 Y HN 0.057 nan 8.280 nan 0.000 0.516 197 L N 0.686 121.897 121.223 -0.020 0.000 2.107 197 L HA -0.363 3.977 4.340 -0.001 0.000 0.242 197 L C 1.966 178.818 176.870 -0.029 0.000 1.115 197 L CA 2.045 56.828 54.840 -0.095 0.000 0.842 197 L CB -1.170 40.771 42.059 -0.196 0.000 0.941 197 L HN 0.775 nan 8.230 nan 0.000 0.448 198 L N -1.142 119.987 121.223 -0.157 0.000 2.081 198 L HA -0.286 4.053 4.340 -0.001 0.000 0.212 198 L C 2.332 179.196 176.870 -0.010 0.000 1.080 198 L CA 2.016 56.732 54.840 -0.206 0.000 0.754 198 L CB -0.684 41.210 42.059 -0.274 0.000 0.893 198 L HN 0.590 nan 8.230 nan 0.000 0.433 199 N N -0.559 118.146 118.700 0.008 0.000 2.331 199 N HA -0.185 4.554 4.740 -0.001 0.000 0.180 199 N C 1.871 177.339 175.510 -0.070 0.000 1.019 199 N CA 0.440 53.505 53.050 0.025 0.000 0.881 199 N CB 0.161 38.686 38.487 0.064 0.000 0.972 199 N HN 0.395 nan 8.380 nan 0.000 0.435 200 Q N -0.756 118.927 119.800 -0.195 0.000 2.224 200 Q HA -0.100 4.240 4.340 -0.001 0.000 0.203 200 Q C 1.090 176.880 176.000 -0.349 0.000 0.970 200 Q CA 1.154 56.688 55.803 -0.447 0.000 0.865 200 Q CB 0.061 28.347 28.738 -0.753 0.000 0.922 200 Q HN 0.429 nan 8.270 nan 0.000 0.445 201 F N -0.371 119.473 119.950 -0.177 0.000 2.270 201 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 201 F C 1.823 177.584 175.800 -0.065 0.000 1.087 201 F CA 0.602 58.561 58.000 -0.069 0.000 1.365 201 F CB 0.101 39.140 39.000 0.065 0.000 1.056 201 F HN 0.000 nan 8.300 nan 0.000 0.506 202 L N -0.420 120.859 121.223 0.094 0.000 2.093 202 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 202 L C 0.281 177.114 176.870 -0.062 0.000 1.085 202 L CA 0.904 55.734 54.840 -0.017 0.000 0.755 202 L CB -0.356 41.665 42.059 -0.064 0.000 0.904 202 L HN -0.015 nan 8.230 nan 0.000 0.435 203 D N -0.258 120.117 120.400 -0.042 0.000 2.351 203 D HA 0.043 4.682 4.640 -0.001 0.000 0.251 203 D C -1.500 174.777 176.300 -0.039 0.000 1.137 203 D CA -1.538 52.451 54.000 -0.018 0.000 0.879 203 D CB 1.214 42.020 40.800 0.011 0.000 1.181 203 D HN -0.049 nan 8.370 nan 0.000 0.448 204 P HA -0.111 nan 4.420 nan 0.000 0.237 204 P C 0.535 177.838 177.300 0.005 0.000 1.178 204 P CA 0.887 63.975 63.100 -0.020 0.000 0.766 204 P CB 0.208 31.902 31.700 -0.011 0.000 0.876 205 H N 1.019 120.061 119.070 -0.046 0.000 2.431 205 H HA 0.043 4.599 4.556 -0.000 0.000 0.295 205 H C 1.796 177.103 175.328 -0.036 0.000 1.038 205 H CA 1.817 57.851 56.048 -0.022 0.000 1.360 205 H CB -0.075 29.700 29.762 0.021 0.000 1.433 205 H HN 0.004 nan 8.280 nan 0.000 0.536 206 S N -1.269 114.339 115.700 -0.153 0.000 2.535 206 S HA 0.044 4.514 4.470 -0.001 0.000 0.214 206 S C 0.704 175.068 174.600 -0.392 0.000 0.980 206 S CA -0.313 57.683 58.200 -0.340 0.000 0.907 206 S CB 0.082 62.913 63.200 -0.615 0.000 0.790 206 S HN 0.316 nan 8.310 nan 0.000 0.510 207 N N 2.624 121.149 118.700 -0.291 0.000 2.706 207 N HA 0.204 4.943 4.740 -0.001 0.000 0.240 207 N C -0.543 174.854 175.510 -0.189 0.000 1.039 207 N CA -0.001 52.879 53.050 -0.285 0.000 0.888 207 N CB 1.499 39.852 38.487 -0.224 0.000 1.128 207 N HN 0.339 nan 8.380 nan 0.000 0.512 208 T N -0.100 114.338 114.554 -0.194 0.000 3.268 208 T HA 0.395 4.744 4.350 -0.001 0.000 0.258 208 T C 0.597 175.229 174.700 -0.113 0.000 0.966 208 T CA -0.567 61.450 62.100 -0.139 0.000 0.952 208 T CB 0.107 68.886 68.868 -0.147 0.000 1.132 208 T HN 0.214 nan 8.240 nan 0.000 0.536 209 R N 0.523 120.964 120.500 -0.097 0.000 2.649 209 R HA 0.505 4.844 4.340 -0.001 0.000 0.270 209 R C 1.489 177.772 176.300 -0.028 0.000 1.105 209 R CA 0.094 56.163 56.100 -0.053 0.000 1.193 209 R CB 0.404 30.705 30.300 0.001 0.000 1.120 209 R HN 0.451 nan 8.270 nan 0.000 0.561 210 T N -3.922 110.624 114.554 -0.013 0.000 2.975 210 T HA 0.038 4.388 4.350 -0.001 0.000 0.261 210 T C 0.247 174.946 174.700 -0.002 0.000 0.984 210 T CA -0.316 61.776 62.100 -0.015 0.000 0.911 210 T CB -0.045 68.809 68.868 -0.022 0.000 1.127 210 T HN 0.640 nan 8.240 nan 0.000 0.514 211 D N 2.249 122.666 120.400 0.028 0.000 2.425 211 D HA 0.068 4.707 4.640 -0.001 0.000 0.274 211 D C 1.285 177.586 176.300 0.001 0.000 1.242 211 D CA -0.585 53.434 54.000 0.032 0.000 1.060 211 D CB 0.290 41.141 40.800 0.086 0.000 1.112 211 D HN 0.293 nan 8.370 nan 0.000 0.561 212 E N -0.901 119.256 120.200 -0.071 0.000 2.520 212 E HA -0.176 4.173 4.350 -0.001 0.000 0.201 212 E C -0.002 176.369 176.600 -0.382 0.000 1.122 212 E CA 0.491 56.752 56.400 -0.232 0.000 0.896 212 E CB -0.591 28.913 29.700 -0.327 0.000 0.891 212 E HN 0.546 nan 8.360 nan 0.000 0.533 213 Y N 0.206 120.521 120.300 0.025 0.000 2.660 213 Y HA 0.447 4.997 4.550 -0.001 0.000 0.254 213 Y C 0.937 176.916 175.900 0.132 0.000 1.176 213 Y CA 0.020 58.179 58.100 0.098 0.000 1.195 213 Y CB 1.531 40.083 38.460 0.153 0.000 1.190 213 Y HN 0.162 nan 8.280 nan 0.000 0.535 214 G N -2.414 106.461 108.800 0.124 0.000 2.559 214 G HA2 0.450 4.410 3.960 -0.001 0.000 0.291 214 G HA3 0.450 4.410 3.960 -0.001 0.000 0.291 214 G C 0.301 175.194 174.900 -0.010 0.000 1.424 214 G CA -0.202 44.929 45.100 0.053 0.000 0.786 214 G HN 0.355 nan 8.290 nan 0.000 0.485 215 G N -1.406 107.374 108.800 -0.034 0.000 2.194 215 G HA2 0.274 4.233 3.960 -0.001 0.000 0.236 215 G HA3 0.274 4.233 3.960 -0.001 0.000 0.236 215 G C 0.515 175.377 174.900 -0.065 0.000 0.987 215 G CA 1.242 46.313 45.100 -0.048 0.000 0.635 215 G HN 2.639 nan 8.290 nan 0.000 0.520 216 S N -1.769 113.883 115.700 -0.080 0.000 2.627 216 S HA 0.600 5.070 4.470 -0.001 0.000 0.268 216 S C 0.866 175.373 174.600 -0.155 0.000 1.130 216 S CA -0.175 57.957 58.200 -0.113 0.000 0.819 216 S CB 0.395 63.520 63.200 -0.125 0.000 1.100 216 S HN 0.490 nan 8.310 nan 0.000 0.465 217 I N 1.291 121.733 120.570 -0.213 0.000 2.118 217 I HA -0.227 3.943 4.170 -0.001 0.000 0.241 217 I C 2.477 178.328 176.117 -0.445 0.000 1.070 217 I CA 2.018 63.135 61.300 -0.305 0.000 1.327 217 I CB -0.561 37.215 38.000 -0.374 0.000 1.034 217 I HN 0.760 nan 8.210 nan 0.000 0.405 218 E N 0.751 120.617 120.200 -0.558 0.000 2.153 218 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 218 E C 1.859 178.354 176.600 -0.174 0.000 0.988 218 E CA 1.080 57.178 56.400 -0.503 0.000 0.811 218 E CB -0.159 29.328 29.700 -0.354 0.000 0.746 218 E HN 0.441 nan 8.360 nan 0.000 0.466 219 N N 0.069 118.682 118.700 -0.145 0.000 2.251 219 N HA 0.012 4.752 4.740 -0.001 0.000 0.181 219 N C 1.446 176.963 175.510 0.012 0.000 1.019 219 N CA 0.611 53.608 53.050 -0.089 0.000 0.862 219 N CB -0.063 38.371 38.487 -0.087 0.000 0.992 219 N HN 0.061 nan 8.380 nan 0.000 0.429 220 R N 0.572 121.080 120.500 0.014 0.000 2.193 220 R HA 0.048 4.388 4.340 -0.001 0.000 0.229 220 R C 1.482 177.855 176.300 0.121 0.000 1.110 220 R CA 1.118 57.271 56.100 0.088 0.000 0.988 220 R CB -0.096 30.205 30.300 0.002 0.000 0.871 220 R HN 0.156 nan 8.270 nan 0.000 0.458 221 A N 0.440 123.307 122.820 0.078 0.000 2.238 221 A HA 0.022 4.341 4.320 -0.001 0.000 0.210 221 A C 1.921 179.589 177.584 0.139 0.000 1.179 221 A CA -0.064 52.042 52.037 0.115 0.000 0.827 221 A CB -0.138 18.991 19.000 0.214 0.000 0.856 221 A HN 0.151 nan 8.150 nan 0.000 0.488 222 R N -1.017 119.557 120.500 0.123 0.000 2.096 222 R HA -0.193 4.147 4.340 -0.001 0.000 0.240 222 R C 1.832 178.259 176.300 0.213 0.000 1.139 222 R CA 2.015 58.166 56.100 0.085 0.000 0.952 222 R CB -0.461 29.755 30.300 -0.141 0.000 0.854 222 R HN 0.418 nan 8.270 nan 0.000 0.436 223 F N 1.476 121.486 119.950 0.101 0.000 2.043 223 F HA -0.233 4.293 4.527 -0.000 0.000 0.297 223 F C 2.230 177.965 175.800 -0.109 0.000 1.121 223 F CA 2.190 60.156 58.000 -0.057 0.000 1.199 223 F CB -1.112 37.616 39.000 -0.453 0.000 0.968 223 F HN 0.033 nan 8.300 nan 0.000 0.478 224 T N 1.709 116.295 114.554 0.053 0.000 2.624 224 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 224 T C 2.292 176.962 174.700 -0.050 0.000 1.041 224 T CA 2.013 64.056 62.100 -0.095 0.000 1.159 224 T CB -0.747 68.078 68.868 -0.072 0.000 0.863 224 T HN 0.244 nan 8.240 nan 0.000 0.434 225 L N 0.477 121.704 121.223 0.007 0.000 2.131 225 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 225 L C 2.761 179.634 176.870 0.005 0.000 1.092 225 L CA 1.286 56.121 54.840 -0.008 0.000 0.759 225 L CB -0.514 41.548 42.059 0.004 0.000 0.903 225 L HN 0.378 nan 8.230 nan 0.000 0.435 226 E N -0.441 119.792 120.200 0.055 0.000 2.072 226 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 226 E C 2.284 178.899 176.600 0.024 0.000 0.985 226 E CA 1.183 57.618 56.400 0.059 0.000 0.801 226 E CB -0.023 29.743 29.700 0.110 0.000 0.750 226 E HN 0.274 nan 8.360 nan 0.000 0.452 227 V N 1.127 121.036 119.914 -0.008 0.000 2.332 227 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 227 V C 2.388 178.395 176.094 -0.145 0.000 1.055 227 V CA 1.282 63.487 62.300 -0.158 0.000 1.038 227 V CB -0.430 31.101 31.823 -0.486 0.000 0.651 227 V HN 0.118 nan 8.190 nan 0.000 0.450 228 V N 0.125 119.967 119.914 -0.121 0.000 2.255 228 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 228 V C 2.359 178.427 176.094 -0.043 0.000 1.051 228 V CA 2.382 64.628 62.300 -0.090 0.000 1.018 228 V CB -0.680 31.091 31.823 -0.086 0.000 0.641 228 V HN 0.550 nan 8.190 nan 0.000 0.445 229 D N 0.076 120.461 120.400 -0.025 0.000 2.133 229 D HA -0.164 4.476 4.640 -0.001 0.000 0.195 229 D C 2.179 178.483 176.300 0.007 0.000 0.997 229 D CA 1.730 55.728 54.000 -0.003 0.000 0.840 229 D CB -0.331 40.471 40.800 0.003 0.000 0.947 229 D HN 0.454 nan 8.370 nan 0.000 0.452 230 A N 0.457 123.280 122.820 0.006 0.000 1.898 230 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 230 A C 2.381 179.979 177.584 0.024 0.000 1.181 230 A CA 0.893 52.943 52.037 0.023 0.000 0.620 230 A CB -0.662 18.362 19.000 0.039 0.000 0.819 230 A HN 0.237 nan 8.150 nan 0.000 0.442 231 L N -0.516 120.712 121.223 0.009 0.000 2.217 231 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 231 L C 2.341 179.219 176.870 0.013 0.000 1.107 231 L CA 0.535 55.384 54.840 0.016 0.000 0.783 231 L CB -0.503 41.559 42.059 0.005 0.000 0.919 231 L HN 0.220 nan 8.230 nan 0.000 0.442 232 V N 0.058 119.982 119.914 0.017 0.000 2.453 232 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 232 V C 2.390 178.506 176.094 0.037 0.000 1.048 232 V CA 1.755 64.078 62.300 0.039 0.000 1.049 232 V CB -0.311 31.548 31.823 0.059 0.000 0.672 232 V HN 0.478 nan 8.190 nan 0.000 0.457 233 E N -0.106 120.112 120.200 0.030 0.000 2.285 233 E HA -0.079 4.271 4.350 -0.001 0.000 0.194 233 E C 2.041 178.653 176.600 0.019 0.000 0.997 233 E CA 0.946 57.362 56.400 0.027 0.000 0.845 233 E CB 0.024 29.739 29.700 0.025 0.000 0.782 233 E HN 0.588 nan 8.360 nan 0.000 0.491 234 A N 0.766 123.596 122.820 0.017 0.000 1.973 234 A HA 0.090 4.410 4.320 -0.001 0.000 0.210 234 A C 1.924 179.506 177.584 -0.002 0.000 1.200 234 A CA 0.604 52.649 52.037 0.013 0.000 0.707 234 A CB -0.043 18.972 19.000 0.026 0.000 0.862 234 A HN 0.420 nan 8.150 nan 0.000 0.461 235 I N -5.460 115.101 120.570 -0.014 0.000 4.327 235 I HA 0.565 4.735 4.170 -0.001 0.000 0.331 235 I C 0.662 176.736 176.117 -0.073 0.000 1.348 235 I CA 0.184 61.459 61.300 -0.041 0.000 1.152 235 I CB 0.564 38.536 38.000 -0.047 0.000 1.151 235 I HN 0.390 nan 8.210 nan 0.000 0.410 236 G N 2.572 111.332 108.800 -0.066 0.000 2.674 236 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 236 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 236 G C 0.010 174.835 174.900 -0.125 0.000 1.195 236 G CA -0.026 44.991 45.100 -0.138 0.000 0.776 236 G HN 0.689 nan 8.290 nan 0.000 0.654 237 H N -0.480 118.595 119.070 0.007 0.000 2.502 237 H HA 0.099 4.655 4.556 -0.001 0.000 0.283 237 H C 1.957 177.309 175.328 0.040 0.000 1.015 237 H CA 1.668 57.727 56.048 0.018 0.000 1.298 237 H CB 0.265 30.041 29.762 0.023 0.000 1.411 237 H HN 0.615 nan 8.280 nan 0.000 0.556 238 E N 1.921 121.950 120.200 -0.285 0.000 2.502 238 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 238 E C 0.667 177.305 176.600 0.063 0.000 1.062 238 E CA 0.398 56.784 56.400 -0.023 0.000 0.867 238 E CB -0.013 29.612 29.700 -0.125 0.000 0.888 238 E HN 0.571 nan 8.360 nan 0.000 0.510 239 K N 0.638 121.032 120.400 -0.010 0.000 2.438 239 K HA 0.269 4.589 4.320 -0.001 0.000 0.205 239 K C -0.475 176.173 176.600 0.080 0.000 1.033 239 K CA -0.095 56.148 56.287 -0.073 0.000 1.089 239 K CB 1.617 34.001 32.500 -0.193 0.000 0.857 239 K HN -0.094 nan 8.250 nan 0.000 0.522 240 V N 0.127 120.127 119.914 0.145 0.000 2.769 240 V HA 0.694 4.814 4.120 -0.001 0.000 0.312 240 V C 0.126 176.135 176.094 -0.141 0.000 1.061 240 V CA -1.037 61.302 62.300 0.065 0.000 0.931 240 V CB 1.928 33.751 31.823 -0.000 0.000 1.010 240 V HN 0.249 nan 8.190 nan 0.000 0.433 241 G N 1.855 110.462 108.800 -0.320 0.000 2.660 241 G HA2 0.692 4.652 3.960 -0.001 0.000 0.294 241 G HA3 0.692 4.652 3.960 -0.001 0.000 0.294 241 G C -2.266 172.369 174.900 -0.441 0.000 1.369 241 G CA -0.653 43.920 45.100 -0.879 0.000 0.912 241 G HN 0.583 nan 8.290 nan 0.000 0.479 242 L N 0.457 121.435 121.223 -0.409 0.000 2.381 242 L HA 0.714 5.053 4.340 -0.001 0.000 0.274 242 L C -0.033 176.792 176.870 -0.075 0.000 0.988 242 L CA -0.830 53.893 54.840 -0.194 0.000 0.824 242 L CB 1.860 43.781 42.059 -0.231 0.000 1.263 242 L HN 0.546 nan 8.230 nan 0.000 0.410 243 R N 5.036 125.528 120.500 -0.013 0.000 2.338 243 R HA 0.774 5.113 4.340 -0.001 0.000 0.317 243 R C -1.623 174.672 176.300 -0.007 0.000 0.968 243 R CA -0.550 55.530 56.100 -0.032 0.000 0.849 243 R CB 0.879 31.082 30.300 -0.161 0.000 1.128 243 R HN 0.721 nan 8.270 nan 0.000 0.448 244 L N 1.931 123.137 121.223 -0.029 0.000 2.371 244 L HA 0.468 4.807 4.340 -0.001 0.000 0.262 244 L C -0.194 176.636 176.870 -0.067 0.000 1.006 244 L CA -0.772 54.077 54.840 0.015 0.000 0.818 244 L CB 2.426 44.512 42.059 0.044 0.000 1.354 244 L HN 0.675 nan 8.230 nan 0.000 0.415 245 S N -0.971 114.676 115.700 -0.089 0.000 2.235 245 S HA 0.361 4.831 4.470 -0.001 0.000 0.152 245 S C -2.359 172.058 174.600 -0.305 0.000 1.649 245 S CA -1.070 57.064 58.200 -0.111 0.000 1.277 245 S CB 0.853 64.070 63.200 0.029 0.000 1.299 245 S HN 0.353 nan 8.310 nan 0.000 0.388 246 P HA -0.197 nan 4.420 nan 0.000 0.219 246 P C 0.313 177.226 177.300 -0.646 0.000 1.158 246 P CA 1.689 64.085 63.100 -1.172 0.000 0.895 246 P CB -0.166 30.962 31.700 -0.953 0.000 0.792 247 Y N -1.757 118.465 120.300 -0.129 0.000 2.524 247 Y HA 0.358 4.908 4.550 -0.000 0.000 0.266 247 Y C 1.652 177.510 175.900 -0.070 0.000 1.180 247 Y CA -0.670 57.376 58.100 -0.091 0.000 1.244 247 Y CB -0.313 38.145 38.460 -0.003 0.000 1.125 247 Y HN -0.142 nan 8.280 nan 0.000 0.524 248 G N 0.424 109.265 108.800 0.069 0.000 2.467 248 G HA2 0.346 4.306 3.960 -0.001 0.000 0.257 248 G HA3 0.346 4.306 3.960 -0.001 0.000 0.257 248 G C 0.760 175.716 174.900 0.094 0.000 1.227 248 G CA -0.024 45.138 45.100 0.103 0.000 0.835 248 G HN 0.241 nan 8.290 nan 0.000 0.556 249 V N -0.184 119.802 119.914 0.119 0.000 3.432 249 V HA 0.373 4.492 4.120 -0.001 0.000 0.298 249 V C 0.635 176.820 176.094 0.153 0.000 1.464 249 V CA -0.530 61.826 62.300 0.094 0.000 1.046 249 V CB -0.860 30.995 31.823 0.053 0.000 0.887 249 V HN 0.481 nan 8.190 nan 0.000 0.441 250 F N 3.777 123.734 119.950 0.012 0.000 2.608 250 F HA 0.317 4.844 4.527 -0.000 0.000 0.380 250 F C 1.116 176.906 175.800 -0.016 0.000 1.083 250 F CA 0.350 58.339 58.000 -0.018 0.000 1.266 250 F CB -0.355 38.646 39.000 0.001 0.000 1.076 250 F HN 0.424 nan 8.300 nan 0.000 0.574 251 N N 3.252 121.654 118.700 -0.496 0.000 2.780 251 N HA -0.234 4.506 4.740 -0.001 0.000 0.248 251 N C 0.174 175.683 175.510 -0.002 0.000 1.102 251 N CA 1.109 53.903 53.050 -0.427 0.000 0.697 251 N CB -1.516 36.614 38.487 -0.594 0.000 1.028 251 N HN 0.679 nan 8.380 nan 0.000 0.554 252 S N -2.425 113.276 115.700 0.001 0.000 3.635 252 S HA -0.224 4.246 4.470 -0.001 0.000 0.328 252 S C 0.567 175.287 174.600 0.201 0.000 1.135 252 S CA 0.940 59.197 58.200 0.095 0.000 0.942 252 S CB -0.610 62.635 63.200 0.075 0.000 0.930 252 S HN 0.396 nan 8.310 nan 0.000 0.512 253 M N 0.494 120.169 119.600 0.124 0.000 2.227 253 M HA 0.348 4.828 4.480 -0.001 0.000 0.316 253 M C 1.796 178.117 176.300 0.036 0.000 1.144 253 M CA 0.058 55.422 55.300 0.107 0.000 1.121 253 M CB 0.442 33.096 32.600 0.090 0.000 1.440 253 M HN 0.126 nan 8.290 nan 0.000 0.473 254 S N 0.703 116.424 115.700 0.036 0.000 2.383 254 S HA 0.104 4.574 4.470 -0.001 0.000 0.227 254 S C 1.125 175.707 174.600 -0.031 0.000 1.026 254 S CA 0.801 58.993 58.200 -0.014 0.000 0.981 254 S CB -0.358 62.857 63.200 0.024 0.000 0.818 254 S HN 1.024 nan 8.310 nan 0.000 0.472 255 G N 0.559 109.351 108.800 -0.014 0.000 2.598 255 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.244 255 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.244 255 G C 0.637 175.480 174.900 -0.094 0.000 1.302 255 G CA -0.198 44.862 45.100 -0.066 0.000 0.903 255 G HN 0.699 nan 8.290 nan 0.000 0.575 256 G N -0.236 108.398 108.800 -0.277 0.000 2.848 256 G HA2 0.429 4.388 3.960 -0.001 0.000 0.208 256 G HA3 0.429 4.388 3.960 -0.001 0.000 0.208 256 G C 1.768 176.628 174.900 -0.067 0.000 1.152 256 G CA 1.984 46.955 45.100 -0.216 0.000 0.789 256 G HN 1.821 nan 8.290 nan 0.000 0.531 257 A N 0.208 122.980 122.820 -0.080 0.000 2.066 257 A HA 0.162 4.482 4.320 -0.001 0.000 0.218 257 A C 1.274 178.864 177.584 0.011 0.000 1.157 257 A CA 0.782 52.813 52.037 -0.009 0.000 0.670 257 A CB -0.012 18.973 19.000 -0.025 0.000 0.804 257 A HN 0.312 nan 8.150 nan 0.000 0.453 258 E N 0.701 120.905 120.200 0.007 0.000 2.044 258 E HA 0.264 4.614 4.350 -0.001 0.000 0.282 258 E C 1.171 177.790 176.600 0.032 0.000 1.031 258 E CA 0.448 56.860 56.400 0.019 0.000 0.824 258 E CB 0.422 30.134 29.700 0.021 0.000 1.076 258 E HN 0.369 nan 8.360 nan 0.000 0.395 259 T N 0.594 115.167 114.554 0.033 0.000 2.869 259 T HA -0.129 4.221 4.350 -0.001 0.000 0.270 259 T C 1.411 176.122 174.700 0.019 0.000 1.082 259 T CA 0.937 63.058 62.100 0.036 0.000 1.123 259 T CB -0.052 68.833 68.868 0.029 0.000 0.856 259 T HN 0.401 nan 8.240 nan 0.000 0.499 260 G N -0.184 108.621 108.800 0.008 0.000 3.371 260 G HA2 0.361 4.321 3.960 -0.001 0.000 0.248 260 G HA3 0.361 4.321 3.960 -0.001 0.000 0.248 260 G C 0.961 175.856 174.900 -0.007 0.000 1.161 260 G CA -0.310 44.784 45.100 -0.009 0.000 0.796 260 G HN 0.432 nan 8.290 nan 0.000 0.539 261 I N 0.267 120.845 120.570 0.014 0.000 2.353 261 I HA -0.050 4.119 4.170 -0.001 0.000 0.248 261 I C 2.625 178.779 176.117 0.061 0.000 1.119 261 I CA 0.943 62.280 61.300 0.061 0.000 1.417 261 I CB 0.194 38.217 38.000 0.039 0.000 1.078 261 I HN 0.057 nan 8.210 nan 0.000 0.421 262 V N 0.755 120.612 119.914 -0.096 0.000 2.343 262 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 262 V C 2.648 178.612 176.094 -0.218 0.000 1.051 262 V CA 1.778 63.876 62.300 -0.338 0.000 1.036 262 V CB -1.326 30.253 31.823 -0.408 0.000 0.654 262 V HN 0.518 nan 8.190 nan 0.000 0.451 263 A N -0.555 122.208 122.820 -0.095 0.000 1.930 263 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 263 A C 2.166 179.761 177.584 0.018 0.000 1.175 263 A CA 1.962 53.981 52.037 -0.029 0.000 0.627 263 A CB -0.508 18.475 19.000 -0.028 0.000 0.815 263 A HN 0.529 nan 8.150 nan 0.000 0.443 264 Q N -0.884 118.901 119.800 -0.025 0.000 2.061 264 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 264 Q C 1.609 177.535 176.000 -0.123 0.000 0.984 264 Q CA 2.310 58.044 55.803 -0.116 0.000 0.846 264 Q CB -0.561 28.031 28.738 -0.244 0.000 0.902 264 Q HN 0.744 nan 8.270 nan 0.000 0.421 265 Y N -0.807 119.546 120.300 0.087 0.000 2.365 265 Y HA 0.177 4.726 4.550 -0.000 0.000 0.293 265 Y C 2.162 178.219 175.900 0.262 0.000 1.119 265 Y CA 0.664 58.864 58.100 0.167 0.000 1.203 265 Y CB -0.490 38.097 38.460 0.212 0.000 1.026 265 Y HN 0.233 nan 8.280 nan 0.000 0.549 266 A N -0.393 122.657 122.820 0.384 0.000 1.933 266 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 266 A C 1.995 179.727 177.584 0.247 0.000 1.175 266 A CA 1.679 53.940 52.037 0.373 0.000 0.628 266 A CB -1.216 17.908 19.000 0.206 0.000 0.814 266 A HN 0.582 nan 8.150 nan 0.000 0.444 267 Y N 0.636 120.986 120.300 0.084 0.000 2.089 267 Y HA -0.196 4.353 4.550 -0.001 0.000 0.282 267 Y C 2.378 178.300 175.900 0.038 0.000 1.139 267 Y CA 1.978 60.100 58.100 0.037 0.000 1.123 267 Y CB -0.674 37.778 38.460 -0.014 0.000 0.980 267 Y HN 0.052 nan 8.280 nan 0.000 0.493 268 V N 0.834 120.717 119.914 -0.050 0.000 2.252 268 V HA -0.401 3.719 4.120 -0.001 0.000 0.249 268 V C 2.741 178.758 176.094 -0.128 0.000 1.056 268 V CA 2.239 64.450 62.300 -0.148 0.000 1.022 268 V CB -1.739 30.071 31.823 -0.022 0.000 0.641 268 V HN 0.610 nan 8.190 nan 0.000 0.445 269 A N 0.259 123.078 122.820 -0.002 0.000 1.917 269 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 269 A C 2.405 180.018 177.584 0.050 0.000 1.182 269 A CA 2.222 54.272 52.037 0.021 0.000 0.633 269 A CB -1.298 17.762 19.000 0.100 0.000 0.819 269 A HN 0.586 nan 8.150 nan 0.000 0.448 270 G N -0.782 108.019 108.800 0.001 0.000 2.418 270 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 270 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 270 G C 1.385 176.234 174.900 -0.085 0.000 1.158 270 G CA 0.934 46.024 45.100 -0.017 0.000 0.771 270 G HN 0.481 nan 8.290 nan 0.000 0.545 271 E N 0.348 120.405 120.200 -0.237 0.000 2.150 271 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 271 E C 2.665 179.220 176.600 -0.074 0.000 0.985 271 E CA 0.329 56.598 56.400 -0.219 0.000 0.814 271 E CB -0.188 29.292 29.700 -0.367 0.000 0.752 271 E HN 0.454 nan 8.360 nan 0.000 0.466 272 L N 0.480 121.693 121.223 -0.017 0.000 2.005 272 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 272 L C 2.563 179.586 176.870 0.256 0.000 1.072 272 L CA 1.165 56.070 54.840 0.109 0.000 0.744 272 L CB -0.385 41.699 42.059 0.041 0.000 0.895 272 L HN 0.053 nan 8.230 nan 0.000 0.433 273 E N 0.832 121.199 120.200 0.279 0.000 2.160 273 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 273 E C 2.046 178.661 176.600 0.025 0.000 0.991 273 E CA 1.447 57.924 56.400 0.129 0.000 0.810 273 E CB -0.068 29.684 29.700 0.087 0.000 0.742 273 E HN 0.231 nan 8.360 nan 0.000 0.466 274 K N 0.080 120.492 120.400 0.020 0.000 2.009 274 K HA -0.178 4.142 4.320 -0.001 0.000 0.210 274 K C 2.197 178.787 176.600 -0.016 0.000 1.049 274 K CA 1.644 57.925 56.287 -0.010 0.000 0.929 274 K CB -0.100 32.385 32.500 -0.025 0.000 0.714 274 K HN 0.029 nan 8.250 nan 0.000 0.440 275 R N -0.076 120.422 120.500 -0.003 0.000 2.148 275 R HA -0.055 4.285 4.340 -0.001 0.000 0.227 275 R C 2.350 178.627 176.300 -0.038 0.000 1.103 275 R CA 0.965 57.056 56.100 -0.014 0.000 0.983 275 R CB -0.277 30.024 30.300 0.002 0.000 0.874 275 R HN 0.279 nan 8.270 nan 0.000 0.451 276 A N 1.581 124.387 122.820 -0.023 0.000 1.933 276 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 276 A C 1.828 179.340 177.584 -0.120 0.000 1.175 276 A CA 1.386 53.366 52.037 -0.095 0.000 0.628 276 A CB -0.193 18.708 19.000 -0.165 0.000 0.814 276 A HN 0.206 nan 8.150 nan 0.000 0.444 277 K N -0.452 119.895 120.400 -0.088 0.000 2.103 277 K HA 0.087 4.406 4.320 -0.001 0.000 0.204 277 K C 1.922 178.481 176.600 -0.069 0.000 1.052 277 K CA 0.844 57.084 56.287 -0.078 0.000 0.945 277 K CB -0.232 32.234 32.500 -0.057 0.000 0.722 277 K HN 0.394 nan 8.250 nan 0.000 0.443 278 A N 0.603 123.386 122.820 -0.061 0.000 2.248 278 A HA 0.079 4.399 4.320 -0.001 0.000 0.210 278 A C 1.472 179.013 177.584 -0.073 0.000 1.174 278 A CA 1.186 53.191 52.037 -0.053 0.000 0.750 278 A CB -0.695 18.281 19.000 -0.039 0.000 0.780 278 A HN 0.487 nan 8.150 nan 0.000 0.478 279 G N -0.869 107.865 108.800 -0.111 0.000 2.258 279 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.233 279 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.233 279 G C 0.421 175.117 174.900 -0.340 0.000 1.006 279 G CA 0.329 45.334 45.100 -0.158 0.000 0.620 279 G HN 0.534 nan 8.290 nan 0.000 0.511 280 K N 1.169 121.393 120.400 -0.293 0.000 2.535 280 K HA 0.312 4.631 4.320 -0.001 0.000 0.242 280 K C 0.490 176.931 176.600 -0.264 0.000 1.210 280 K CA -0.523 55.515 56.287 -0.416 0.000 1.178 280 K CB 0.575 33.016 32.500 -0.100 0.000 1.778 280 K HN 0.311 nan 8.250 nan 0.000 0.372 281 R N 3.234 123.533 120.500 -0.334 0.000 2.248 281 R HA 0.172 4.511 4.340 -0.001 0.000 0.328 281 R C -0.102 176.305 176.300 0.178 0.000 1.067 281 R CA -0.387 55.697 56.100 -0.027 0.000 0.924 281 R CB 0.361 30.593 30.300 -0.114 0.000 1.013 281 R HN 0.377 nan 8.270 nan 0.000 0.454 282 L N 3.769 125.170 121.223 0.296 0.000 2.516 282 L HA -0.111 4.229 4.340 -0.001 0.000 0.288 282 L C 1.822 178.827 176.870 0.225 0.000 1.246 282 L CA 0.335 55.287 54.840 0.186 0.000 0.844 282 L CB 0.247 42.286 42.059 -0.033 0.000 1.106 282 L HN 0.865 nan 8.230 nan 0.000 0.509 283 A N 3.169 126.042 122.820 0.088 0.000 1.917 283 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 283 A C 0.483 178.182 177.584 0.191 0.000 1.182 283 A CA 1.989 54.107 52.037 0.135 0.000 0.633 283 A CB -0.381 18.720 19.000 0.167 0.000 0.819 283 A HN 0.743 nan 8.150 nan 0.000 0.448 284 F N -5.829 114.159 119.950 0.063 0.000 2.978 284 F HA 0.613 5.140 4.527 -0.000 0.000 0.324 284 F C -1.476 174.191 175.800 -0.222 0.000 1.157 284 F CA -1.700 56.310 58.000 0.017 0.000 0.879 284 F CB 0.803 39.716 39.000 -0.144 0.000 1.364 284 F HN -0.139 nan 8.300 nan 0.000 0.465 285 V N 0.899 120.866 119.914 0.089 0.000 2.588 285 V HA 0.417 4.536 4.120 -0.001 0.000 0.304 285 V C -1.282 174.899 176.094 0.144 0.000 1.042 285 V CA -0.498 61.689 62.300 -0.188 0.000 0.877 285 V CB 1.655 33.023 31.823 -0.757 0.000 0.996 285 V HN 1.003 nan 8.190 nan 0.000 0.425 286 H N 5.193 124.302 119.070 0.065 0.000 2.481 286 H HA 0.737 5.293 4.556 -0.001 0.000 0.333 286 H C -1.314 173.982 175.328 -0.053 0.000 1.066 286 H CA -0.806 55.246 56.048 0.006 0.000 1.209 286 H CB 1.290 31.090 29.762 0.063 0.000 1.445 286 H HN 0.498 nan 8.280 nan 0.000 0.488 287 L N 5.498 126.871 121.223 0.249 0.000 2.362 287 L HA 0.389 4.729 4.340 -0.001 0.000 0.271 287 L C -0.638 176.288 176.870 0.092 0.000 1.002 287 L CA -1.228 53.655 54.840 0.072 0.000 0.818 287 L CB 2.199 44.267 42.059 0.015 0.000 1.298 287 L HN 0.389 nan 8.230 nan 0.000 0.420 288 V N 2.067 121.981 119.914 -0.000 0.000 2.439 288 V HA 0.241 4.360 4.120 -0.001 0.000 0.282 288 V C 0.215 176.342 176.094 0.055 0.000 1.039 288 V CA -0.811 61.495 62.300 0.011 0.000 0.913 288 V CB 1.351 33.166 31.823 -0.013 0.000 0.983 288 V HN 0.613 nan 8.190 nan 0.000 0.460 289 E N 6.929 127.157 120.200 0.046 0.000 2.366 289 E HA 0.185 4.535 4.350 -0.001 0.000 0.266 289 E C -1.624 175.017 176.600 0.068 0.000 1.051 289 E CA -2.020 54.415 56.400 0.059 0.000 0.884 289 E CB 1.076 30.754 29.700 -0.037 0.000 1.006 289 E HN 0.405 nan 8.360 nan 0.000 0.417 290 P HA -0.067 nan 4.420 nan 0.000 0.236 290 P C 0.685 178.020 177.300 0.059 0.000 1.172 290 P CA 0.743 63.925 63.100 0.137 0.000 0.759 290 P CB 0.248 31.988 31.700 0.067 0.000 0.843 291 R N -0.443 120.047 120.500 -0.017 0.000 2.237 291 R HA 0.067 4.407 4.340 -0.001 0.000 0.219 291 R C 0.342 176.619 176.300 -0.037 0.000 1.080 291 R CA 0.617 56.674 56.100 -0.071 0.000 0.995 291 R CB 0.035 30.221 30.300 -0.191 0.000 0.875 291 R HN 0.075 nan 8.270 nan 0.000 0.462 292 V N 1.026 120.934 119.914 -0.011 0.000 2.516 292 V HA 0.038 4.157 4.120 -0.001 0.000 0.271 292 V C 0.613 176.736 176.094 0.048 0.000 0.992 292 V CA -0.369 61.938 62.300 0.012 0.000 0.857 292 V CB 1.386 33.198 31.823 -0.018 0.000 1.047 292 V HN 0.257 nan 8.190 nan 0.000 0.455 293 T N -1.035 113.564 114.554 0.075 0.000 3.100 293 T HA 0.144 4.494 4.350 -0.001 0.000 0.253 293 T C 0.641 175.400 174.700 0.098 0.000 1.118 293 T CA 0.268 62.426 62.100 0.097 0.000 1.058 293 T CB 0.037 68.966 68.868 0.102 0.000 0.953 293 T HN 0.418 nan 8.240 nan 0.000 0.515 294 N N 1.371 120.103 118.700 0.054 0.000 2.571 294 N HA 0.271 5.011 4.740 -0.001 0.000 0.286 294 N C -2.677 172.803 175.510 -0.051 0.000 1.138 294 N CA -1.779 51.264 53.050 -0.012 0.000 0.859 294 N CB 2.427 40.955 38.487 0.068 0.000 1.414 294 N HN -0.098 nan 8.380 nan 0.000 0.529 295 P HA 0.022 nan 4.420 nan 0.000 0.239 295 P C 0.605 178.008 177.300 0.172 0.000 1.184 295 P CA 0.517 63.605 63.100 -0.021 0.000 0.760 295 P CB 0.008 31.663 31.700 -0.075 0.000 0.884 296 F N -0.595 119.256 119.950 -0.165 0.000 2.746 296 F HA 0.238 4.765 4.527 -0.001 0.000 0.297 296 F C 1.457 177.288 175.800 0.051 0.000 1.113 296 F CA -0.291 57.706 58.000 -0.005 0.000 1.367 296 F CB -0.209 38.809 39.000 0.030 0.000 1.111 296 F HN -0.210 nan 8.300 nan 0.000 0.590 297 L N 0.307 121.653 121.223 0.205 0.000 2.307 297 L HA 0.290 4.630 4.340 -0.001 0.000 0.282 297 L C 0.695 177.646 176.870 0.134 0.000 1.051 297 L CA -0.600 54.333 54.840 0.154 0.000 0.804 297 L CB 1.060 43.196 42.059 0.127 0.000 1.197 297 L HN -0.110 nan 8.230 nan 0.000 0.431 298 T N 1.495 116.129 114.554 0.135 0.000 2.906 298 T HA -0.073 4.277 4.350 -0.001 0.000 0.329 298 T C 0.134 174.922 174.700 0.147 0.000 1.091 298 T CA -0.252 61.939 62.100 0.152 0.000 1.127 298 T CB 0.068 69.009 68.868 0.123 0.000 1.035 298 T HN 0.417 nan 8.240 nan 0.000 0.547 299 E N 1.146 121.456 120.200 0.184 0.000 2.491 299 E HA 0.343 4.693 4.350 -0.001 0.000 0.250 299 E C 1.242 177.933 176.600 0.152 0.000 1.061 299 E CA 1.294 57.803 56.400 0.182 0.000 0.942 299 E CB -0.464 29.384 29.700 0.247 0.000 0.957 299 E HN 0.917 nan 8.360 nan 0.000 0.480 300 G N 3.111 111.982 108.800 0.119 0.000 2.255 300 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.196 300 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.196 300 G C 0.041 174.985 174.900 0.073 0.000 0.998 300 G CA -0.430 44.728 45.100 0.097 0.000 0.656 300 G HN 0.461 nan 8.290 nan 0.000 0.490 301 E N -0.132 120.116 120.200 0.079 0.000 2.204 301 E HA 0.495 4.845 4.350 -0.001 0.000 0.276 301 E C 0.981 177.626 176.600 0.074 0.000 0.974 301 E CA -0.270 56.175 56.400 0.075 0.000 0.815 301 E CB 1.346 31.096 29.700 0.082 0.000 1.119 301 E HN 1.295 nan 8.360 nan 0.000 0.393 302 G N 2.484 111.329 108.800 0.074 0.000 2.198 302 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.257 302 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.257 302 G C -0.224 174.729 174.900 0.088 0.000 1.042 302 G CA 0.051 45.201 45.100 0.084 0.000 0.791 302 G HN 0.535 nan 8.290 nan 0.000 0.502 303 E N -0.779 119.463 120.200 0.070 0.000 2.289 303 E HA 0.421 4.771 4.350 -0.001 0.000 0.278 303 E C -0.559 176.096 176.600 0.093 0.000 1.032 303 E CA -0.665 55.767 56.400 0.054 0.000 0.854 303 E CB 1.070 30.773 29.700 0.005 0.000 1.046 303 E HN 0.388 nan 8.360 nan 0.000 0.409 304 Y N 3.002 123.274 120.300 -0.046 0.000 2.402 304 Y HA 0.122 4.672 4.550 -0.000 0.000 0.332 304 Y C 0.393 176.217 175.900 -0.126 0.000 0.960 304 Y CA -0.371 57.685 58.100 -0.074 0.000 1.228 304 Y CB 0.605 39.020 38.460 -0.076 0.000 1.120 304 Y HN 0.529 nan 8.280 nan 0.000 0.491 305 E N 2.325 122.209 120.200 -0.527 0.000 2.451 305 E HA 0.201 4.551 4.350 -0.001 0.000 0.194 305 E C 0.976 177.214 176.600 -0.603 0.000 1.027 305 E CA 0.202 56.336 56.400 -0.444 0.000 0.914 305 E CB 0.717 30.274 29.700 -0.238 0.000 1.054 305 E HN 0.871 nan 8.360 nan 0.000 0.461 306 G N 0.738 108.803 108.800 -1.226 0.000 3.126 306 G HA2 0.343 4.302 3.960 -0.001 0.000 0.224 306 G HA3 0.343 4.302 3.960 -0.001 0.000 0.224 306 G C 0.379 174.969 174.900 -0.516 0.000 1.142 306 G CA 0.246 44.833 45.100 -0.856 0.000 0.759 306 G HN 0.325 nan 8.290 nan 0.000 0.550 307 G N -1.118 107.320 108.800 -0.605 0.000 2.695 307 G HA2 0.540 4.500 3.960 -0.001 0.000 0.290 307 G HA3 0.540 4.500 3.960 -0.001 0.000 0.290 307 G C -1.544 173.121 174.900 -0.392 0.000 1.410 307 G CA -0.138 44.742 45.100 -0.365 0.000 0.844 307 G HN 0.423 nan 8.290 nan 0.000 0.478 308 S N -1.243 114.443 115.700 -0.024 0.000 2.588 308 S HA 0.457 4.926 4.470 -0.001 0.000 0.275 308 S C -0.121 174.848 174.600 0.614 0.000 1.130 308 S CA -0.754 57.567 58.200 0.202 0.000 0.855 308 S CB 1.819 65.117 63.200 0.164 0.000 1.116 308 S HN 0.371 nan 8.310 nan 0.000 0.472 309 N N 1.625 120.577 118.700 0.421 0.000 2.353 309 N HA 0.070 4.810 4.740 -0.001 0.000 0.185 309 N C 0.419 175.960 175.510 0.053 0.000 1.098 309 N CA 0.277 53.468 53.050 0.234 0.000 0.872 309 N CB -0.128 38.444 38.487 0.142 0.000 0.970 309 N HN 0.584 nan 8.380 nan 0.000 0.467 310 D N 0.577 121.117 120.400 0.232 0.000 2.239 310 D HA -0.191 4.449 4.640 -0.001 0.000 0.202 310 D C 1.632 178.090 176.300 0.264 0.000 0.993 310 D CA 0.715 54.861 54.000 0.244 0.000 0.874 310 D CB -0.329 40.563 40.800 0.153 0.000 0.922 310 D HN 0.496 nan 8.370 nan 0.000 0.464 311 F N -0.363 119.731 119.950 0.240 0.000 2.269 311 F HA -0.125 4.401 4.527 -0.001 0.000 0.301 311 F C 2.000 177.922 175.800 0.203 0.000 1.082 311 F CA 0.450 58.570 58.000 0.200 0.000 1.360 311 F CB -0.980 38.124 39.000 0.173 0.000 1.041 311 F HN -0.166 nan 8.300 nan 0.000 0.512 312 V N 0.219 119.758 119.914 -0.625 0.000 2.392 312 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 312 V C 2.120 178.178 176.094 -0.060 0.000 1.059 312 V CA 1.875 63.930 62.300 -0.408 0.000 1.051 312 V CB -1.242 30.246 31.823 -0.557 0.000 0.658 312 V HN 0.428 nan 8.190 nan 0.000 0.455 313 Y N 0.258 120.551 120.300 -0.011 0.000 2.483 313 Y HA -0.141 4.408 4.550 -0.000 0.000 0.291 313 Y C 2.650 178.589 175.900 0.065 0.000 1.143 313 Y CA 1.368 59.499 58.100 0.053 0.000 1.289 313 Y CB -0.237 38.242 38.460 0.033 0.000 0.983 313 Y HN 0.197 nan 8.280 nan 0.000 0.556 314 S N -0.612 115.224 115.700 0.227 0.000 2.470 314 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 314 S C 1.644 176.328 174.600 0.140 0.000 1.006 314 S CA 0.742 59.045 58.200 0.171 0.000 0.934 314 S CB 0.007 63.316 63.200 0.181 0.000 0.778 314 S HN 0.373 nan 8.310 nan 0.000 0.517 315 I N -0.919 119.746 120.570 0.158 0.000 2.962 315 I HA 0.145 4.315 4.170 -0.001 0.000 0.246 315 I C 0.940 177.147 176.117 0.151 0.000 1.091 315 I CA -0.034 61.356 61.300 0.150 0.000 1.469 315 I CB -0.132 37.980 38.000 0.187 0.000 1.324 315 I HN 0.324 nan 8.210 nan 0.000 0.461 316 W N 3.872 125.142 121.300 -0.050 0.000 2.272 316 W HA 0.165 4.824 4.660 -0.001 0.000 0.318 316 W C -0.115 176.355 176.519 -0.082 0.000 1.255 316 W CA -0.139 57.156 57.345 -0.085 0.000 1.200 316 W CB 0.942 30.321 29.460 -0.134 0.000 1.170 316 W HN 0.053 nan 8.180 nan 0.000 0.549 317 K N 4.377 124.331 120.400 -0.742 0.000 2.564 317 K HA 0.240 4.560 4.320 -0.001 0.000 0.205 317 K C 0.574 176.706 176.600 -0.780 0.000 1.053 317 K CA -0.153 55.792 56.287 -0.571 0.000 1.072 317 K CB 1.027 33.322 32.500 -0.341 0.000 0.822 317 K HN 0.545 nan 8.250 nan 0.000 0.497 318 G N 1.703 109.592 108.800 -1.518 0.000 2.753 318 G HA2 0.463 4.423 3.960 -0.001 0.000 0.285 318 G HA3 0.463 4.423 3.960 -0.001 0.000 0.285 318 G C -2.840 172.088 174.900 0.047 0.000 1.344 318 G CA -1.518 43.147 45.100 -0.725 0.000 1.050 318 G HN -0.172 nan 8.290 nan 0.000 0.532 319 P HA 0.305 nan 4.420 nan 0.000 0.269 319 P C -0.713 176.771 177.300 0.307 0.000 1.209 319 P CA -0.110 63.117 63.100 0.211 0.000 0.776 319 P CB 1.205 32.992 31.700 0.146 0.000 0.876 320 V N 4.593 124.568 119.914 0.102 0.000 2.623 320 V HA 0.379 4.499 4.120 -0.001 0.000 0.304 320 V C 0.005 176.050 176.094 -0.082 0.000 1.054 320 V CA -0.448 61.849 62.300 -0.005 0.000 0.882 320 V CB 1.742 33.467 31.823 -0.165 0.000 1.002 320 V HN 0.357 nan 8.190 nan 0.000 0.424 321 I N 4.888 125.358 120.570 -0.167 0.000 2.359 321 I HA 0.580 4.750 4.170 -0.001 0.000 0.294 321 I C 0.068 176.126 176.117 -0.097 0.000 0.987 321 I CA -0.540 60.583 61.300 -0.296 0.000 1.225 321 I CB 1.413 38.963 38.000 -0.750 0.000 1.366 321 I HN 0.461 nan 8.210 nan 0.000 0.466 322 R N 5.072 125.558 120.500 -0.024 0.000 2.437 322 R HA 0.815 5.154 4.340 -0.001 0.000 0.310 322 R C -0.987 175.500 176.300 0.312 0.000 0.955 322 R CA -0.688 55.520 56.100 0.179 0.000 0.851 322 R CB 2.146 32.586 30.300 0.232 0.000 1.161 322 R HN 0.727 nan 8.270 nan 0.000 0.446 323 A N 1.360 124.360 122.820 0.300 0.000 2.386 323 A HA 0.869 5.189 4.320 -0.001 0.000 0.311 323 A C -0.387 177.178 177.584 -0.033 0.000 1.068 323 A CA -0.748 51.416 52.037 0.212 0.000 0.743 323 A CB 1.950 21.095 19.000 0.242 0.000 1.258 323 A HN 0.816 nan 8.150 nan 0.000 0.429 324 G N 1.482 110.137 108.800 -0.242 0.000 2.308 324 G HA2 0.219 4.179 3.960 -0.001 0.000 0.182 324 G HA3 0.219 4.179 3.960 -0.001 0.000 0.182 324 G C -0.213 174.350 174.900 -0.561 0.000 1.488 324 G CA -0.021 44.874 45.100 -0.342 0.000 1.144 324 G HN 1.777 nan 8.290 nan 0.000 0.608 325 N N 0.135 118.710 118.700 -0.209 0.000 2.740 325 N HA -0.184 4.556 4.740 -0.001 0.000 0.248 325 N C 0.640 176.150 175.510 -0.001 0.000 1.062 325 N CA 1.016 54.047 53.050 -0.032 0.000 0.704 325 N CB -0.761 37.715 38.487 -0.018 0.000 0.968 325 N HN 0.515 nan 8.380 nan 0.000 0.547 326 F N -0.733 119.300 119.950 0.138 0.000 2.714 326 F HA 0.238 4.764 4.527 -0.001 0.000 0.294 326 F C 2.268 178.256 175.800 0.313 0.000 1.120 326 F CA 0.394 58.467 58.000 0.122 0.000 1.398 326 F CB 0.191 39.075 39.000 -0.193 0.000 1.120 326 F HN 0.322 nan 8.300 nan 0.000 0.589 327 A N 0.180 123.306 122.820 0.510 0.000 1.969 327 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 327 A C 1.836 179.275 177.584 -0.241 0.000 1.169 327 A CA 1.089 53.246 52.037 0.200 0.000 0.635 327 A CB -0.669 18.329 19.000 -0.003 0.000 0.810 327 A HN 0.396 nan 8.150 nan 0.000 0.445 328 L N -0.607 120.444 121.223 -0.287 0.000 2.628 328 L HA 0.149 4.489 4.340 -0.001 0.000 0.229 328 L C 0.059 176.699 176.870 -0.383 0.000 1.137 328 L CA -0.002 54.482 54.840 -0.593 0.000 0.909 328 L CB -0.032 41.688 42.059 -0.565 0.000 1.137 328 L HN 0.377 nan 8.230 nan 0.000 0.470 329 H N 0.130 119.307 119.070 0.179 0.000 2.439 329 H HA 0.195 4.751 4.556 -0.001 0.000 0.228 329 H C -1.753 173.719 175.328 0.239 0.000 1.423 329 H CA -1.249 54.932 56.048 0.223 0.000 1.386 329 H CB 0.918 30.800 29.762 0.200 0.000 1.641 329 H HN 0.008 nan 8.280 nan 0.000 0.508 330 P HA -0.152 nan 4.420 nan 0.000 0.225 330 P C 1.359 178.751 177.300 0.154 0.000 1.148 330 P CA 0.935 64.157 63.100 0.205 0.000 0.779 330 P CB 0.488 32.276 31.700 0.146 0.000 0.780 331 E N 0.469 120.769 120.200 0.165 0.000 2.208 331 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 331 E C 1.794 178.464 176.600 0.117 0.000 0.988 331 E CA 0.959 57.431 56.400 0.119 0.000 0.828 331 E CB -1.304 28.466 29.700 0.117 0.000 0.763 331 E HN 0.128 nan 8.360 nan 0.000 0.478 332 V N 1.302 121.321 119.914 0.175 0.000 2.649 332 V HA -0.118 4.001 4.120 -0.001 0.000 0.248 332 V C 2.605 178.738 176.094 0.066 0.000 1.054 332 V CA 0.988 63.380 62.300 0.153 0.000 1.073 332 V CB 0.075 32.051 31.823 0.255 0.000 0.699 332 V HN 0.086 nan 8.190 nan 0.000 0.463 333 V N 0.088 120.027 119.914 0.043 0.000 2.427 333 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 333 V C 2.510 178.564 176.094 -0.068 0.000 1.051 333 V CA 1.982 64.203 62.300 -0.130 0.000 1.048 333 V CB -0.772 31.022 31.823 -0.048 0.000 0.666 333 V HN 0.446 nan 8.190 nan 0.000 0.456 334 R N -0.253 120.249 120.500 0.004 0.000 2.152 334 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 334 R C 2.188 178.480 176.300 -0.013 0.000 1.117 334 R CA 1.183 57.287 56.100 0.006 0.000 0.981 334 R CB 0.073 30.388 30.300 0.026 0.000 0.870 334 R HN 0.506 nan 8.270 nan 0.000 0.451 335 E N -0.064 120.126 120.200 -0.018 0.000 2.140 335 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 335 E C 1.738 178.304 176.600 -0.057 0.000 0.973 335 E CA 0.564 56.948 56.400 -0.027 0.000 0.829 335 E CB 0.136 29.831 29.700 -0.009 0.000 0.781 335 E HN 0.302 nan 8.360 nan 0.000 0.466 336 E N 0.891 121.040 120.200 -0.085 0.000 2.152 336 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 336 E C 2.144 178.671 176.600 -0.122 0.000 0.983 336 E CA 0.981 57.308 56.400 -0.123 0.000 0.818 336 E CB -0.074 29.507 29.700 -0.198 0.000 0.758 336 E HN 0.221 nan 8.360 nan 0.000 0.467 337 V N -1.473 118.372 119.914 -0.113 0.000 3.573 337 V HA 0.098 4.218 4.120 -0.001 0.000 0.270 337 V C 1.615 177.677 176.094 -0.053 0.000 1.221 337 V CA 0.531 62.779 62.300 -0.086 0.000 1.163 337 V CB -0.450 31.324 31.823 -0.082 0.000 0.847 337 V HN -0.025 nan 8.190 nan 0.000 0.468 338 K N 0.928 121.298 120.400 -0.052 0.000 2.504 338 K HA 0.009 4.328 4.320 -0.001 0.000 0.195 338 K C 0.462 177.037 176.600 -0.042 0.000 1.036 338 K CA 0.720 56.985 56.287 -0.038 0.000 0.984 338 K CB -0.081 32.397 32.500 -0.036 0.000 0.788 338 K HN 0.662 nan 8.250 nan 0.000 0.488 339 D N 0.963 121.330 120.400 -0.054 0.000 2.264 339 D HA 0.006 4.646 4.640 -0.001 0.000 0.250 339 D C 0.841 177.133 176.300 -0.013 0.000 1.113 339 D CA -0.336 53.637 54.000 -0.046 0.000 0.871 339 D CB 0.885 41.638 40.800 -0.078 0.000 1.167 339 D HN -0.112 nan 8.370 nan 0.000 0.447 340 K N 3.676 124.076 120.400 -0.001 0.000 2.525 340 K HA -0.060 4.259 4.320 -0.001 0.000 0.192 340 K C 0.628 177.233 176.600 0.009 0.000 1.029 340 K CA 0.367 56.655 56.287 0.001 0.000 1.029 340 K CB -0.083 32.415 32.500 -0.003 0.000 0.814 340 K HN 0.547 nan 8.250 nan 0.000 0.503 341 R N -0.298 120.227 120.500 0.042 0.000 2.629 341 R HA 0.237 4.576 4.340 -0.001 0.000 0.408 341 R C -0.710 175.629 176.300 0.066 0.000 1.057 341 R CA -0.421 55.706 56.100 0.046 0.000 1.119 341 R CB 0.141 30.474 30.300 0.055 0.000 1.403 341 R HN -0.214 nan 8.270 nan 0.000 0.576 342 T N 1.749 116.335 114.554 0.052 0.000 2.794 342 T HA 0.511 4.861 4.350 -0.001 0.000 0.280 342 T C -0.860 173.797 174.700 -0.071 0.000 0.987 342 T CA -0.381 61.741 62.100 0.036 0.000 0.993 342 T CB 1.520 70.428 68.868 0.067 0.000 0.939 342 T HN -0.003 nan 8.240 nan 0.000 0.449 343 L N 3.580 124.727 121.223 -0.127 0.000 2.342 343 L HA 0.581 4.921 4.340 -0.001 0.000 0.271 343 L C -0.441 176.294 176.870 -0.225 0.000 1.008 343 L CA -0.773 53.949 54.840 -0.197 0.000 0.818 343 L CB 1.482 43.374 42.059 -0.278 0.000 1.296 343 L HN 0.486 nan 8.230 nan 0.000 0.427 344 I N 1.639 122.071 120.570 -0.230 0.000 2.354 344 I HA 0.447 4.617 4.170 -0.001 0.000 0.292 344 I C 0.626 176.591 176.117 -0.254 0.000 0.989 344 I CA -0.298 60.811 61.300 -0.318 0.000 1.188 344 I CB 1.214 38.935 38.000 -0.464 0.000 1.342 344 I HN 0.644 nan 8.210 nan 0.000 0.457 345 G N 6.294 114.978 108.800 -0.193 0.000 2.322 345 G HA2 0.481 4.441 3.960 -0.001 0.000 0.309 345 G HA3 0.481 4.441 3.960 -0.001 0.000 0.309 345 G C -1.382 173.482 174.900 -0.060 0.000 1.121 345 G CA -0.207 44.848 45.100 -0.075 0.000 0.886 345 G HN 0.440 nan 8.290 nan 0.000 0.447 346 Y N 2.244 122.713 120.300 0.281 0.000 2.402 346 Y HA 0.438 4.987 4.550 -0.001 0.000 0.332 346 Y C 1.216 177.310 175.900 0.323 0.000 0.960 346 Y CA -0.171 58.136 58.100 0.345 0.000 1.228 346 Y CB 2.104 40.797 38.460 0.389 0.000 1.120 346 Y HN 0.631 nan 8.280 nan 0.000 0.491 347 G N 2.358 111.331 108.800 0.289 0.000 2.583 347 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.215 347 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.215 347 G C 1.344 176.275 174.900 0.053 0.000 1.481 347 G CA -0.135 45.043 45.100 0.131 0.000 0.948 347 G HN 0.615 nan 8.290 nan 0.000 0.511 348 R N -0.689 119.742 120.500 -0.116 0.000 2.204 348 R HA -0.109 4.230 4.340 -0.001 0.000 0.253 348 R C 2.123 178.208 176.300 -0.358 0.000 1.172 348 R CA 1.371 57.231 56.100 -0.399 0.000 0.994 348 R CB -0.369 29.587 30.300 -0.574 0.000 0.874 348 R HN 0.369 nan 8.270 nan 0.000 0.462 349 F N -2.145 117.837 119.950 0.054 0.000 2.765 349 F HA 0.083 4.609 4.527 -0.000 0.000 0.302 349 F C 1.235 177.000 175.800 -0.058 0.000 1.111 349 F CA 0.139 58.164 58.000 0.042 0.000 1.359 349 F CB 0.276 39.300 39.000 0.040 0.000 1.097 349 F HN -0.100 nan 8.300 nan 0.000 0.577 350 F N -0.555 119.429 119.950 0.057 0.000 2.754 350 F HA 0.177 4.704 4.527 -0.000 0.000 0.297 350 F C 1.895 177.619 175.800 -0.127 0.000 1.122 350 F CA 0.312 58.303 58.000 -0.015 0.000 1.400 350 F CB -0.217 38.793 39.000 0.017 0.000 1.117 350 F HN -0.106 nan 8.300 nan 0.000 0.587 351 I N -0.886 119.680 120.570 -0.007 0.000 2.277 351 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 351 I C 2.342 178.217 176.117 -0.404 0.000 1.094 351 I CA 1.598 62.823 61.300 -0.126 0.000 1.393 351 I CB -0.294 37.552 38.000 -0.256 0.000 1.078 351 I HN 0.087 nan 8.210 nan 0.000 0.417 352 S N -0.732 114.642 115.700 -0.543 0.000 2.503 352 S HA 0.120 4.590 4.470 -0.001 0.000 0.217 352 S C 0.718 175.073 174.600 -0.408 0.000 0.999 352 S CA -0.098 57.466 58.200 -1.060 0.000 0.914 352 S CB -0.107 62.805 63.200 -0.481 0.000 0.782 352 S HN 0.293 nan 8.310 nan 0.000 0.520 353 N N 2.898 121.501 118.700 -0.160 0.000 2.706 353 N HA 0.278 5.018 4.740 -0.001 0.000 0.240 353 N C -2.370 173.079 175.510 -0.102 0.000 1.039 353 N CA -1.365 51.642 53.050 -0.071 0.000 0.888 353 N CB 2.010 40.462 38.487 -0.059 0.000 1.128 353 N HN 0.238 nan 8.380 nan 0.000 0.512 354 P HA -0.094 nan 4.420 nan 0.000 0.220 354 P C 0.080 177.385 177.300 0.008 0.000 1.148 354 P CA 1.261 64.363 63.100 0.004 0.000 0.803 354 P CB 0.273 31.976 31.700 0.005 0.000 0.782 355 D N -0.664 119.715 120.400 -0.035 0.000 2.894 355 D HA 0.042 4.681 4.640 -0.001 0.000 0.273 355 D C 1.306 177.522 176.300 -0.140 0.000 1.328 355 D CA -0.698 53.276 54.000 -0.044 0.000 0.845 355 D CB -0.505 40.290 40.800 -0.008 0.000 1.072 355 D HN -0.038 nan 8.370 nan 0.000 0.484 356 L N 0.332 121.368 121.223 -0.313 0.000 2.046 356 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 356 L C 1.880 178.513 176.870 -0.396 0.000 1.077 356 L CA 1.496 56.029 54.840 -0.513 0.000 0.747 356 L CB -0.315 41.055 42.059 -1.149 0.000 0.896 356 L HN 0.059 nan 8.230 nan 0.000 0.432 357 V N -0.125 119.626 119.914 -0.272 0.000 2.332 357 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 357 V C 2.307 178.372 176.094 -0.048 0.000 1.055 357 V CA 2.026 64.257 62.300 -0.116 0.000 1.038 357 V CB -0.885 30.867 31.823 -0.118 0.000 0.651 357 V HN 0.465 nan 8.190 nan 0.000 0.450 358 D N 0.027 120.370 120.400 -0.094 0.000 2.117 358 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 358 D C 2.391 178.589 176.300 -0.170 0.000 0.987 358 D CA 1.178 55.106 54.000 -0.120 0.000 0.829 358 D CB -0.250 40.491 40.800 -0.098 0.000 0.961 358 D HN 0.439 nan 8.370 nan 0.000 0.460 359 R N 0.176 120.567 120.500 -0.181 0.000 2.189 359 R HA 0.019 4.359 4.340 -0.001 0.000 0.223 359 R C 2.432 178.619 176.300 -0.189 0.000 1.092 359 R CA 0.351 56.317 56.100 -0.224 0.000 0.989 359 R CB -0.126 30.051 30.300 -0.206 0.000 0.876 359 R HN 0.249 nan 8.270 nan 0.000 0.457 360 L N 0.243 121.384 121.223 -0.136 0.000 2.131 360 L HA -0.071 4.269 4.340 -0.001 0.000 0.206 360 L C 2.547 179.407 176.870 -0.016 0.000 1.087 360 L CA 1.039 55.851 54.840 -0.047 0.000 0.767 360 L CB -0.291 41.766 42.059 -0.004 0.000 0.917 360 L HN 0.213 nan 8.230 nan 0.000 0.441 361 E N 0.798 120.912 120.200 -0.143 0.000 2.152 361 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 361 E C 1.570 177.948 176.600 -0.371 0.000 0.983 361 E CA 1.009 57.064 56.400 -0.574 0.000 0.818 361 E CB 0.289 29.422 29.700 -0.945 0.000 0.758 361 E HN 0.393 nan 8.360 nan 0.000 0.467 362 K N -0.953 119.280 120.400 -0.279 0.000 2.358 362 K HA 0.180 4.499 4.320 -0.001 0.000 0.200 362 K C 0.545 177.006 176.600 -0.231 0.000 1.030 362 K CA 0.415 56.553 56.287 -0.249 0.000 1.097 362 K CB 1.155 33.501 32.500 -0.256 0.000 0.862 362 K HN 0.191 nan 8.250 nan 0.000 0.534 363 G N 2.492 111.166 108.800 -0.210 0.000 2.314 363 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.292 363 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.292 363 G C -0.086 174.661 174.900 -0.255 0.000 1.059 363 G CA 0.057 45.038 45.100 -0.198 0.000 0.982 363 G HN 0.125 nan 8.290 nan 0.000 0.505 364 L N -0.659 120.372 121.223 -0.319 0.000 2.431 364 L HA 0.531 4.870 4.340 -0.001 0.000 0.260 364 L C -1.655 175.012 176.870 -0.338 0.000 1.098 364 L CA -2.518 52.047 54.840 -0.458 0.000 0.800 364 L CB 0.721 42.292 42.059 -0.813 0.000 1.210 364 L HN -0.076 nan 8.230 nan 0.000 0.465 365 P HA 0.180 nan 4.420 nan 0.000 0.271 365 P C -0.995 176.168 177.300 -0.228 0.000 1.218 365 P CA -0.055 62.820 63.100 -0.375 0.000 0.780 365 P CB 0.520 31.668 31.700 -0.919 0.000 0.901 366 L N 2.859 124.091 121.223 0.016 0.000 2.343 366 L HA 0.364 4.703 4.340 -0.001 0.000 0.275 366 L C 0.624 177.734 176.870 0.401 0.000 1.056 366 L CA -0.870 54.036 54.840 0.110 0.000 0.804 366 L CB 0.692 42.673 42.059 -0.130 0.000 1.203 366 L HN 0.292 nan 8.230 nan 0.000 0.440 367 N N 2.230 121.226 118.700 0.493 0.000 2.497 367 N HA 0.115 4.855 4.740 -0.001 0.000 0.271 367 N C -0.284 175.538 175.510 0.521 0.000 1.142 367 N CA -0.134 53.298 53.050 0.636 0.000 0.965 367 N CB 1.126 39.950 38.487 0.562 0.000 1.077 367 N HN 0.459 nan 8.380 nan 0.000 0.462 368 K N 1.963 122.617 120.400 0.423 0.000 2.355 368 K HA 0.048 4.368 4.320 -0.001 0.000 0.270 368 K C -0.439 176.260 176.600 0.165 0.000 1.003 368 K CA -0.248 56.156 56.287 0.194 0.000 0.957 368 K CB 0.396 32.923 32.500 0.046 0.000 0.939 368 K HN 0.539 nan 8.250 nan 0.000 0.482 369 Y N -0.212 120.100 120.300 0.020 0.000 2.403 369 Y HA 0.341 4.891 4.550 -0.000 0.000 0.323 369 Y C -0.495 175.413 175.900 0.014 0.000 1.226 369 Y CA -1.261 56.859 58.100 0.034 0.000 1.235 369 Y CB 0.920 39.309 38.460 -0.118 0.000 1.248 369 Y HN 0.477 nan 8.280 nan 0.000 0.489 370 D N 1.872 122.473 120.400 0.334 0.000 2.454 370 D HA 0.202 4.842 4.640 -0.001 0.000 0.225 370 D C 0.902 177.008 176.300 -0.322 0.000 1.081 370 D CA -0.599 53.411 54.000 0.017 0.000 0.864 370 D CB 0.876 41.664 40.800 -0.020 0.000 1.040 370 D HN 0.703 nan 8.370 nan 0.000 0.517 371 R N 2.850 123.020 120.500 -0.550 0.000 2.152 371 R HA -0.118 4.222 4.340 -0.001 0.000 0.232 371 R C 0.480 176.327 176.300 -0.755 0.000 1.117 371 R CA 1.257 56.607 56.100 -1.251 0.000 0.981 371 R CB 0.170 30.105 30.300 -0.608 0.000 0.870 371 R HN 0.516 nan 8.270 nan 0.000 0.451 372 D N -0.411 119.776 120.400 -0.355 0.000 2.264 372 D HA -0.093 4.547 4.640 -0.001 0.000 0.208 372 D C 1.134 177.366 176.300 -0.114 0.000 0.966 372 D CA 1.681 55.580 54.000 -0.168 0.000 0.864 372 D CB 0.175 40.918 40.800 -0.095 0.000 0.933 372 D HN 0.416 nan 8.370 nan 0.000 0.499 373 T N -2.845 111.621 114.554 -0.147 0.000 3.145 373 T HA 0.186 4.535 4.350 -0.001 0.000 0.255 373 T C 1.698 176.406 174.700 0.014 0.000 1.039 373 T CA -0.457 61.599 62.100 -0.072 0.000 0.928 373 T CB -0.642 68.131 68.868 -0.157 0.000 1.029 373 T HN 0.109 nan 8.240 nan 0.000 0.554 374 F N 0.925 120.700 119.950 -0.292 0.000 2.134 374 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 374 F C 1.036 176.387 175.800 -0.749 0.000 1.097 374 F CA 0.616 58.249 58.000 -0.610 0.000 1.264 374 F CB -0.001 38.407 39.000 -0.987 0.000 1.001 374 F HN 0.307 nan 8.300 nan 0.000 0.479 375 Y N -1.325 119.048 120.300 0.121 0.000 2.706 375 Y HA 0.218 4.768 4.550 -0.000 0.000 0.255 375 Y C 0.351 176.258 175.900 0.012 0.000 1.163 375 Y CA -0.704 57.418 58.100 0.037 0.000 1.174 375 Y CB -0.239 38.256 38.460 0.057 0.000 1.200 375 Y HN -0.170 nan 8.280 nan 0.000 0.544 376 Q N 1.196 121.038 119.800 0.070 0.000 2.299 376 Q HA 0.179 4.519 4.340 -0.001 0.000 0.246 376 Q C -0.153 175.867 176.000 0.034 0.000 0.935 376 Q CA -0.412 55.424 55.803 0.055 0.000 0.887 376 Q CB 1.500 30.252 28.738 0.024 0.000 1.223 376 Q HN 0.320 nan 8.270 nan 0.000 0.439 377 M N 2.698 122.354 119.600 0.093 0.000 3.213 377 M HA 0.125 4.605 4.480 -0.001 0.000 0.275 377 M C -1.235 175.201 176.300 0.227 0.000 1.424 377 M CA 0.038 55.450 55.300 0.187 0.000 1.561 377 M CB -0.784 31.926 32.600 0.183 0.000 1.109 377 M HN 0.517 nan 8.290 nan 0.000 0.552 378 S N 1.180 116.887 115.700 0.012 0.000 2.611 378 S HA 0.822 5.291 4.470 -0.001 0.000 0.268 378 S C 0.238 174.299 174.600 -0.898 0.000 1.156 378 S CA -0.525 57.459 58.200 -0.360 0.000 0.817 378 S CB 0.770 63.903 63.200 -0.112 0.000 1.122 378 S HN 0.476 nan 8.310 nan 0.000 0.466 379 A N 0.257 122.392 122.820 -1.141 0.000 2.021 379 A HA 0.199 4.518 4.320 -0.001 0.000 0.216 379 A C 0.907 178.317 177.584 -0.290 0.000 1.163 379 A CA 0.995 52.476 52.037 -0.926 0.000 0.676 379 A CB -1.072 17.364 19.000 -0.940 0.000 0.818 379 A HN 1.004 nan 8.150 nan 0.000 0.453 380 H N -0.252 118.637 119.070 -0.301 0.000 3.046 380 H HA 0.371 4.927 4.556 -0.001 0.000 0.303 380 H C 1.312 176.561 175.328 -0.131 0.000 1.002 380 H CA 0.594 56.529 56.048 -0.188 0.000 1.460 380 H CB 0.006 29.678 29.762 -0.151 0.000 1.493 380 H HN 0.549 nan 8.280 nan 0.000 0.559 381 G N 3.187 111.682 108.800 -0.510 0.000 2.157 381 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.248 381 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.248 381 G C 0.491 175.488 174.900 0.162 0.000 0.979 381 G CA 0.626 45.511 45.100 -0.358 0.000 0.650 381 G HN 0.697 nan 8.290 nan 0.000 0.529 382 Y N -0.079 120.190 120.300 -0.052 0.000 2.817 382 Y HA 0.420 4.969 4.550 -0.001 0.000 0.257 382 Y C 2.195 178.213 175.900 0.197 0.000 1.055 382 Y CA 0.635 58.754 58.100 0.032 0.000 1.319 382 Y CB 0.488 38.855 38.460 -0.155 0.000 1.481 382 Y HN 0.300 nan 8.280 nan 0.000 0.471 383 I N -1.513 119.069 120.570 0.021 0.000 4.147 383 I HA 0.279 4.449 4.170 -0.001 0.000 0.329 383 I C -0.276 175.853 176.117 0.020 0.000 1.424 383 I CA -0.081 61.211 61.300 -0.013 0.000 1.127 383 I CB 0.465 38.413 38.000 -0.087 0.000 1.128 383 I HN 0.098 nan 8.210 nan 0.000 0.417 384 D N 0.257 120.655 120.400 -0.003 0.000 2.615 384 D HA 0.082 4.722 4.640 -0.001 0.000 0.236 384 D C -0.439 175.832 176.300 -0.048 0.000 1.233 384 D CA -0.303 53.681 54.000 -0.026 0.000 0.829 384 D CB -0.474 40.313 40.800 -0.021 0.000 1.024 384 D HN 0.347 nan 8.370 nan 0.000 0.490 385 Y N 1.593 121.907 120.300 0.022 0.000 2.313 385 Y HA 0.344 4.894 4.550 -0.001 0.000 0.332 385 Y C -1.731 174.126 175.900 -0.071 0.000 1.071 385 Y CA -1.862 56.250 58.100 0.020 0.000 1.169 385 Y CB 1.310 39.808 38.460 0.063 0.000 1.192 385 Y HN -0.017 nan 8.280 nan 0.000 0.487 386 P HA 0.154 nan 4.420 nan 0.000 0.279 386 P C -0.483 176.750 177.300 -0.112 0.000 1.252 386 P CA -0.485 62.507 63.100 -0.180 0.000 0.811 386 P CB 1.503 32.920 31.700 -0.473 0.000 1.035 387 T N -1.646 112.860 114.554 -0.080 0.000 2.770 387 T HA 0.101 4.451 4.350 -0.001 0.000 0.281 387 T C 1.152 175.859 174.700 0.012 0.000 0.981 387 T CA -0.223 61.875 62.100 -0.004 0.000 0.955 387 T CB 0.017 68.889 68.868 0.007 0.000 1.060 387 T HN 0.411 nan 8.240 nan 0.000 0.531 388 Y N 0.918 121.210 120.300 -0.013 0.000 2.128 388 Y HA -0.184 4.366 4.550 -0.001 0.000 0.284 388 Y C 2.673 178.584 175.900 0.019 0.000 1.154 388 Y CA 2.053 60.178 58.100 0.041 0.000 1.149 388 Y CB -0.126 38.338 38.460 0.008 0.000 0.976 388 Y HN 0.671 nan 8.280 nan 0.000 0.505 389 E N 0.515 120.704 120.200 -0.018 0.000 2.038 389 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 389 E C 1.976 178.477 176.600 -0.166 0.000 1.000 389 E CA 1.881 58.227 56.400 -0.091 0.000 0.803 389 E CB -0.487 29.203 29.700 -0.016 0.000 0.750 389 E HN 0.686 nan 8.360 nan 0.000 0.448 390 E N 0.736 120.843 120.200 -0.155 0.000 2.160 390 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 390 E C 1.980 178.379 176.600 -0.336 0.000 0.991 390 E CA 1.003 57.283 56.400 -0.201 0.000 0.810 390 E CB -0.130 29.459 29.700 -0.184 0.000 0.742 390 E HN 0.216 nan 8.360 nan 0.000 0.466 391 A N 1.070 123.625 122.820 -0.442 0.000 1.929 391 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 391 A C 2.168 179.506 177.584 -0.410 0.000 1.176 391 A CA 0.741 52.361 52.037 -0.695 0.000 0.628 391 A CB -0.396 18.228 19.000 -0.627 0.000 0.816 391 A HN 0.105 nan 8.150 nan 0.000 0.444 392 L N -0.646 120.384 121.223 -0.322 0.000 2.027 392 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 392 L C 2.548 179.344 176.870 -0.122 0.000 1.074 392 L CA 1.638 56.356 54.840 -0.203 0.000 0.745 392 L CB -0.489 41.427 42.059 -0.237 0.000 0.898 392 L HN 0.344 nan 8.230 nan 0.000 0.433 393 K N 0.300 120.621 120.400 -0.132 0.000 2.103 393 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 393 K C 1.904 178.466 176.600 -0.063 0.000 1.048 393 K CA 1.168 57.406 56.287 -0.083 0.000 0.930 393 K CB -0.192 32.259 32.500 -0.082 0.000 0.716 393 K HN 0.274 nan 8.250 nan 0.000 0.444 394 L N 0.231 121.395 121.223 -0.097 0.000 2.610 394 L HA 0.060 4.399 4.340 -0.001 0.000 0.232 394 L C 0.725 177.655 176.870 0.101 0.000 1.149 394 L CA 0.178 55.009 54.840 -0.015 0.000 0.872 394 L CB -0.389 41.626 42.059 -0.074 0.000 0.992 394 L HN 0.390 nan 8.230 nan 0.000 0.447 395 G N -0.690 108.139 108.800 0.048 0.000 2.333 395 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.296 395 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.296 395 G C 0.022 175.013 174.900 0.151 0.000 1.059 395 G CA -0.109 45.037 45.100 0.076 0.000 1.050 395 G HN 0.410 nan 8.290 nan 0.000 0.508 396 W N -0.033 121.108 121.300 -0.265 0.000 3.180 396 W HA 0.289 4.949 4.660 -0.001 0.000 0.254 396 W C 1.621 177.926 176.519 -0.357 0.000 1.318 396 W CA 0.745 57.831 57.345 -0.433 0.000 1.608 396 W CB 0.154 29.109 29.460 -0.841 0.000 1.124 396 W HN 0.643 nan 8.180 nan 0.000 0.694 397 D N -1.194 119.258 120.400 0.086 0.000 2.398 397 D HA 0.096 4.736 4.640 -0.001 0.000 0.210 397 D C -0.152 176.218 176.300 0.117 0.000 1.094 397 D CA -0.079 54.048 54.000 0.211 0.000 0.839 397 D CB -0.026 40.978 40.800 0.340 0.000 0.963 397 D HN -0.297 nan 8.370 nan 0.000 0.506 398 K N 0.311 120.746 120.400 0.058 0.000 6.958 398 K HA -0.176 4.144 4.320 -0.001 0.000 0.778 398 K C -0.070 176.555 176.600 0.042 0.000 2.415 398 K CA 0.418 56.725 56.287 0.033 0.000 1.749 398 K CB -0.727 31.787 32.500 0.024 0.000 2.102 398 K HN 0.317 nan 8.250 nan 0.000 0.285 399 K N 0.000 120.417 120.400 0.029 0.000 2.780 399 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 399 K CA 0.000 56.303 56.287 0.027 0.000 0.838 399 K CB 0.000 32.510 32.500 0.017 0.000 1.064 399 K HN 0.000 nan 8.250 nan 0.000 0.543