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 3eao_1_F DATA FIRST_RESID 11 DATA SEQUENCE YDFDLIIIGG GSGGLAAAKE AAKFDKKVMV LDFVTPTPLG TRWGLGGTcV DATA SEQUENCE NVGcIPKKLM HQAALLGQAL KDSRNYGWKL EDTVKHDWEK MTESVQNHIG DATA SEQUENCE SLNWGYRVAL REKKVVYENA YGKFIGPHKI MATNNKGKEK VYSAERFLIA DATA SEQUENCE TGERPRYLGI PGDKEYCISS DDLFSLPYCP GKTLVVGASY VALECAGFLA DATA SEQUENCE GIGLDVTVMV RSILLRGFDQ DMANKIGEHM EEHGIKFIRQ FVPTKIEQIE DATA SEQUENCE AGTPGRLKVT AKSTNSEETI EDEFNTVLLA VGRDSCTRTI GLETVGVKIN DATA SEQUENCE EKTGKIPVTD EEQTNVPYIY AIGDILEGKL ELTPVAIQAG RLLAQRLYGG DATA SEQUENCE STVKCDYDNV PTTVFTPLEY GCCGLSEEKA VEKFGEENIE VYHSFFWPLE DATA SEQUENCE WTVPSRDNNK CYAKVICNLK DNERVVGFHV LGPNAGEVTQ GFAAALKCGL DATA SEQUENCE TKQQLDSTIG IHPVCAEIFT TLSVTKRSGG DILQSGCXG 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.908 175.900 0.014 0.000 1.272 11 Y CA 0.000 58.127 58.100 0.044 0.000 1.940 11 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 12 D N -1.063 119.467 120.400 0.218 0.000 3.093 12 D HA 0.242 4.875 4.640 -0.012 0.000 0.206 12 D C -0.806 175.379 176.300 -0.192 0.000 1.512 12 D CA 0.362 54.357 54.000 -0.007 0.000 1.420 12 D CB 0.234 41.060 40.800 0.043 0.000 1.166 12 D HN -0.035 nan 8.370 nan 0.000 0.285 13 F N 1.487 121.491 119.950 0.090 0.000 2.470 13 F HA 0.350 4.870 4.527 -0.012 0.000 0.329 13 F C 1.368 177.141 175.800 -0.044 0.000 1.072 13 F CA -0.779 57.221 58.000 0.001 0.000 0.989 13 F CB 1.490 40.455 39.000 -0.059 0.000 1.193 13 F HN -0.035 nan 8.300 nan 0.000 0.481 14 D N 0.778 121.262 120.400 0.141 0.000 2.144 14 D HA -0.105 4.528 4.640 -0.012 0.000 0.199 14 D C 0.092 176.397 176.300 0.008 0.000 0.984 14 D CA 1.670 55.689 54.000 0.030 0.000 0.834 14 D CB 0.328 41.101 40.800 -0.044 0.000 0.955 14 D HN 0.130 nan 8.370 nan 0.000 0.465 15 L N 0.177 121.374 121.223 -0.042 0.000 2.526 15 L HA 0.400 4.733 4.340 -0.012 0.000 0.263 15 L C -1.724 174.986 176.870 -0.266 0.000 0.943 15 L CA -0.397 54.370 54.840 -0.122 0.000 0.859 15 L CB 2.422 44.462 42.059 -0.031 0.000 1.313 15 L HN -0.232 nan 8.230 nan 0.000 0.406 16 I N 5.642 125.947 120.570 -0.442 0.000 2.418 16 I HA 0.442 4.605 4.170 -0.012 0.000 0.287 16 I C -0.780 175.174 176.117 -0.271 0.000 1.008 16 I CA -0.429 60.597 61.300 -0.456 0.000 1.104 16 I CB 1.849 39.475 38.000 -0.623 0.000 1.264 16 I HN 0.484 nan 8.210 nan 0.000 0.438 17 I N 7.411 127.872 120.570 -0.182 0.000 2.312 17 I HA 0.293 4.455 4.170 -0.012 0.000 0.290 17 I C -0.077 175.995 176.117 -0.074 0.000 1.008 17 I CA -0.215 61.037 61.300 -0.080 0.000 1.226 17 I CB 0.875 38.826 38.000 -0.081 0.000 1.371 17 I HN 0.354 nan 8.210 nan 0.000 0.468 18 I N 6.863 127.417 120.570 -0.027 0.000 2.294 18 I HA 0.508 4.670 4.170 -0.012 0.000 0.295 18 I C 0.728 176.811 176.117 -0.057 0.000 1.098 18 I CA -0.076 61.181 61.300 -0.071 0.000 1.277 18 I CB -0.119 37.818 38.000 -0.105 0.000 1.434 18 I HN 0.807 nan 8.210 nan 0.000 0.498 19 G N 3.659 112.423 108.800 -0.059 0.000 3.226 19 G HA2 0.048 4.000 3.960 -0.012 0.000 0.685 19 G HA3 0.048 4.000 3.960 -0.012 0.000 0.685 19 G C -0.044 174.832 174.900 -0.040 0.000 1.207 19 G CA -0.585 44.494 45.100 -0.034 0.000 0.877 19 G HN 0.901 nan 8.290 nan 0.000 0.585 20 G N 0.718 109.495 108.800 -0.039 0.000 3.782 20 G HA2 0.656 4.608 3.960 -0.012 0.000 0.288 20 G HA3 0.656 4.608 3.960 -0.012 0.000 0.288 20 G C 0.885 175.686 174.900 -0.164 0.000 1.300 20 G CA 0.935 45.968 45.100 -0.112 0.000 1.261 20 G HN 1.239 nan 8.290 nan 0.000 0.591 21 G N -0.110 108.624 108.800 -0.110 0.000 2.510 21 G HA2 0.360 4.313 3.960 -0.012 0.000 0.280 21 G HA3 0.360 4.313 3.960 -0.012 0.000 0.280 21 G C 1.195 176.001 174.900 -0.156 0.000 1.386 21 G CA 0.219 45.254 45.100 -0.109 0.000 1.047 21 G HN 0.168 nan 8.290 nan 0.000 0.527 22 S N -0.380 115.253 115.700 -0.111 0.000 2.359 22 S HA -0.134 4.329 4.470 -0.012 0.000 0.224 22 S C 2.471 177.032 174.600 -0.066 0.000 1.035 22 S CA 1.717 59.859 58.200 -0.097 0.000 1.018 22 S CB -0.621 62.553 63.200 -0.043 0.000 0.876 22 S HN 0.782 nan 8.310 nan 0.000 0.448 23 G N 1.181 109.960 108.800 -0.036 0.000 2.414 23 G HA2 0.046 3.998 3.960 -0.012 0.000 0.215 23 G HA3 0.046 3.998 3.960 -0.012 0.000 0.215 23 G C 1.452 176.334 174.900 -0.030 0.000 1.188 23 G CA 0.848 45.939 45.100 -0.015 0.000 0.783 23 G HN 0.558 nan 8.290 nan 0.000 0.537 24 G N 1.312 110.086 108.800 -0.044 0.000 2.721 24 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.218 24 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.218 24 G C 1.788 176.641 174.900 -0.079 0.000 1.265 24 G CA 1.090 46.155 45.100 -0.058 0.000 0.796 24 G HN 0.402 nan 8.290 nan 0.000 0.620 25 L N 0.945 122.092 121.223 -0.126 0.000 2.191 25 L HA -0.026 4.307 4.340 -0.012 0.000 0.212 25 L C 3.367 180.203 176.870 -0.056 0.000 1.103 25 L CA 0.815 55.578 54.840 -0.127 0.000 0.769 25 L CB -0.413 41.502 42.059 -0.240 0.000 0.908 25 L HN 0.350 nan 8.230 nan 0.000 0.438 26 A N 0.254 123.048 122.820 -0.044 0.000 1.855 26 A HA -0.131 4.182 4.320 -0.012 0.000 0.215 26 A C 2.574 180.154 177.584 -0.008 0.000 1.191 26 A CA 1.709 53.738 52.037 -0.013 0.000 0.613 26 A CB -0.716 18.276 19.000 -0.013 0.000 0.829 26 A HN 0.365 nan 8.150 nan 0.000 0.442 27 A N -0.123 122.690 122.820 -0.011 0.000 1.855 27 A HA 0.189 4.502 4.320 -0.012 0.000 0.215 27 A C 2.546 180.127 177.584 -0.005 0.000 1.191 27 A CA 2.225 54.264 52.037 0.002 0.000 0.613 27 A CB -1.263 17.737 19.000 -0.000 0.000 0.829 27 A HN 1.124 nan 8.150 nan 0.000 0.442 28 A N 0.831 123.629 122.820 -0.037 0.000 1.859 28 A HA -0.298 4.014 4.320 -0.012 0.000 0.218 28 A C 2.184 179.736 177.584 -0.053 0.000 1.209 28 A CA 2.716 54.714 52.037 -0.065 0.000 0.639 28 A CB -0.656 18.290 19.000 -0.089 0.000 0.835 28 A HN 0.563 nan 8.150 nan 0.000 0.450 29 K N -0.303 120.073 120.400 -0.039 0.000 2.280 29 K HA -0.207 4.106 4.320 -0.012 0.000 0.202 29 K C 1.616 178.200 176.600 -0.027 0.000 1.047 29 K CA 2.142 58.408 56.287 -0.034 0.000 0.942 29 K CB -0.151 32.339 32.500 -0.016 0.000 0.739 29 K HN 0.417 nan 8.250 nan 0.000 0.457 30 E N 0.782 120.983 120.200 0.002 0.000 2.086 30 E HA 0.079 4.421 4.350 -0.012 0.000 0.190 30 E C 1.830 178.491 176.600 0.102 0.000 0.975 30 E CA 1.337 57.762 56.400 0.041 0.000 0.813 30 E CB -0.225 29.518 29.700 0.071 0.000 0.768 30 E HN 0.362 nan 8.360 nan 0.000 0.457 31 A N 0.762 123.637 122.820 0.091 0.000 1.972 31 A HA -0.074 4.238 4.320 -0.012 0.000 0.219 31 A C 2.354 179.948 177.584 0.017 0.000 1.169 31 A CA 1.868 53.961 52.037 0.093 0.000 0.635 31 A CB -0.829 18.147 19.000 -0.040 0.000 0.810 31 A HN 0.337 nan 8.150 nan 0.000 0.446 32 A N 0.019 122.817 122.820 -0.037 0.000 1.933 32 A HA -0.149 4.164 4.320 -0.012 0.000 0.218 32 A C 2.035 179.560 177.584 -0.097 0.000 1.175 32 A CA 1.692 53.687 52.037 -0.071 0.000 0.628 32 A CB -0.427 18.527 19.000 -0.076 0.000 0.814 32 A HN 0.553 nan 8.150 nan 0.000 0.444 33 K N -1.158 119.145 120.400 -0.162 0.000 2.127 33 K HA -0.166 4.146 4.320 -0.012 0.000 0.208 33 K C 0.667 177.019 176.600 -0.414 0.000 1.047 33 K CA 1.620 57.706 56.287 -0.335 0.000 0.927 33 K CB -0.361 31.823 32.500 -0.527 0.000 0.716 33 K HN 0.585 nan 8.250 nan 0.000 0.450 34 F N 0.977 120.905 119.950 -0.037 0.000 2.663 34 F HA 0.056 4.576 4.527 -0.012 0.000 0.299 34 F C -0.145 175.619 175.800 -0.059 0.000 1.143 34 F CA -0.410 57.576 58.000 -0.024 0.000 1.387 34 F CB -0.301 38.715 39.000 0.026 0.000 1.019 34 F HN 0.029 nan 8.300 nan 0.000 0.523 35 D N 1.931 122.349 120.400 0.029 0.000 3.038 35 D HA -0.195 4.438 4.640 -0.012 0.000 0.229 35 D C -0.654 175.639 176.300 -0.012 0.000 1.182 35 D CA 0.618 54.619 54.000 0.002 0.000 0.852 35 D CB -0.209 40.600 40.800 0.014 0.000 0.932 35 D HN 0.020 nan 8.370 nan 0.000 0.406 36 K N 1.657 122.017 120.400 -0.067 0.000 2.435 36 K HA 0.372 4.685 4.320 -0.012 0.000 0.251 36 K C -0.048 176.523 176.600 -0.049 0.000 0.954 36 K CA -0.897 55.324 56.287 -0.110 0.000 0.820 36 K CB 1.373 33.664 32.500 -0.348 0.000 1.292 36 K HN 0.102 nan 8.250 nan 0.000 0.436 37 K N 1.510 121.941 120.400 0.052 0.000 2.378 37 K HA 0.243 4.556 4.320 -0.012 0.000 0.288 37 K C -0.152 176.501 176.600 0.088 0.000 1.057 37 K CA -0.264 56.174 56.287 0.251 0.000 0.971 37 K CB 0.319 33.120 32.500 0.503 0.000 0.975 37 K HN 0.179 nan 8.250 nan 0.000 0.475 38 V N 4.361 124.156 119.914 -0.197 0.000 2.680 38 V HA 0.473 4.586 4.120 -0.012 0.000 0.309 38 V C -0.349 175.260 176.094 -0.809 0.000 1.052 38 V CA -0.962 61.087 62.300 -0.419 0.000 0.908 38 V CB 1.898 33.565 31.823 -0.260 0.000 1.001 38 V HN 0.781 nan 8.190 nan 0.000 0.431 39 M N 3.777 122.893 119.600 -0.806 0.000 2.326 39 M HA 0.637 5.110 4.480 -0.012 0.000 0.292 39 M C -1.883 174.174 176.300 -0.405 0.000 1.081 39 M CA -0.538 54.299 55.300 -0.773 0.000 0.919 39 M CB 2.117 34.029 32.600 -1.147 0.000 1.634 39 M HN 0.485 nan 8.290 nan 0.000 0.451 40 V N 5.750 125.514 119.914 -0.251 0.000 2.427 40 V HA 0.473 4.586 4.120 -0.012 0.000 0.286 40 V C -0.488 175.578 176.094 -0.046 0.000 1.034 40 V CA -0.619 61.612 62.300 -0.114 0.000 0.893 40 V CB 1.608 33.404 31.823 -0.045 0.000 0.982 40 V HN 0.754 nan 8.190 nan 0.000 0.452 41 L N 4.317 125.502 121.223 -0.064 0.000 2.287 41 L HA 0.596 4.928 4.340 -0.012 0.000 0.287 41 L C -0.677 176.229 176.870 0.060 0.000 1.022 41 L CA -0.167 54.657 54.840 -0.027 0.000 0.814 41 L CB 1.571 43.569 42.059 -0.102 0.000 1.217 41 L HN 0.617 nan 8.230 nan 0.000 0.420 42 D N 2.468 122.993 120.400 0.208 0.000 2.498 42 D HA 0.596 5.229 4.640 -0.012 0.000 0.247 42 D C -1.612 174.836 176.300 0.247 0.000 1.070 42 D CA -0.145 53.972 54.000 0.196 0.000 0.842 42 D CB 1.782 42.699 40.800 0.196 0.000 1.361 42 D HN 0.232 nan 8.370 nan 0.000 0.484 43 F N 3.407 123.372 119.950 0.024 0.000 2.588 43 F HA 0.400 4.921 4.527 -0.011 0.000 0.318 43 F C -1.456 174.351 175.800 0.012 0.000 1.155 43 F CA -0.754 57.269 58.000 0.038 0.000 0.967 43 F CB 1.587 40.645 39.000 0.097 0.000 1.236 43 F HN 0.132 nan 8.300 nan 0.000 0.455 44 V N 4.589 124.169 119.914 -0.557 0.000 2.304 44 V HA 0.187 4.300 4.120 -0.012 0.000 0.262 44 V C 0.321 176.165 176.094 -0.416 0.000 1.061 44 V CA -0.423 61.572 62.300 -0.509 0.000 0.872 44 V CB 0.813 32.085 31.823 -0.918 0.000 1.077 44 V HN 0.800 nan 8.190 nan 0.000 0.480 45 T N 5.390 119.973 114.554 0.048 0.000 2.829 45 T HA 0.216 4.559 4.350 -0.012 0.000 0.293 45 T C -1.988 172.673 174.700 -0.065 0.000 0.970 45 T CA -0.884 61.312 62.100 0.161 0.000 1.168 45 T CB 0.599 69.613 68.868 0.243 0.000 0.911 45 T HN 0.414 nan 8.240 nan 0.000 0.535 46 P HA 0.192 nan 4.420 nan 0.000 0.272 46 P C 0.485 177.776 177.300 -0.014 0.000 1.223 46 P CA -0.383 62.651 63.100 -0.111 0.000 0.784 46 P CB 0.319 31.988 31.700 -0.052 0.000 0.923 47 T N -0.138 114.435 114.554 0.032 0.000 2.748 47 T HA 0.139 4.482 4.350 -0.012 0.000 0.304 47 T C -1.601 173.153 174.700 0.089 0.000 1.041 47 T CA -1.118 61.060 62.100 0.130 0.000 1.033 47 T CB -0.445 68.556 68.868 0.222 0.000 0.995 47 T HN 0.169 nan 8.240 nan 0.000 0.536 48 P HA -0.153 nan 4.420 nan 0.000 0.219 48 P C 1.129 178.445 177.300 0.027 0.000 1.159 48 P CA 1.370 64.473 63.100 0.005 0.000 0.944 48 P CB -0.222 31.442 31.700 -0.061 0.000 0.792 49 L N -2.221 119.047 121.223 0.075 0.000 2.693 49 L HA 0.275 4.608 4.340 -0.012 0.000 0.242 49 L C 1.269 178.188 176.870 0.081 0.000 1.157 49 L CA 0.908 55.795 54.840 0.077 0.000 0.929 49 L CB -1.405 40.719 42.059 0.109 0.000 1.103 49 L HN 0.126 nan 8.230 nan 0.000 0.430 50 G N -0.562 108.279 108.800 0.067 0.000 2.256 50 G HA2 -0.254 3.698 3.960 -0.012 0.000 0.272 50 G HA3 -0.254 3.698 3.960 -0.012 0.000 0.272 50 G C 0.191 175.124 174.900 0.056 0.000 1.076 50 G CA 0.239 45.368 45.100 0.048 0.000 0.882 50 G HN 0.301 nan 8.290 nan 0.000 0.497 51 T N -0.073 114.533 114.554 0.086 0.000 2.909 51 T HA 0.746 5.088 4.350 -0.012 0.000 0.286 51 T C 0.640 175.328 174.700 -0.020 0.000 1.002 51 T CA -0.312 61.867 62.100 0.133 0.000 1.074 51 T CB 1.983 71.022 68.868 0.285 0.000 0.984 51 T HN 0.545 nan 8.240 nan 0.000 0.495 52 R N 0.382 120.888 120.500 0.010 0.000 2.905 52 R HA 0.776 5.109 4.340 -0.012 0.000 0.260 52 R C -1.459 174.881 176.300 0.068 0.000 1.086 52 R CA -1.016 54.942 56.100 -0.238 0.000 0.978 52 R CB 1.999 32.198 30.300 -0.168 0.000 1.215 52 R HN 0.853 nan 8.270 nan 0.000 0.480 53 W N -1.655 119.637 121.300 -0.013 0.000 2.929 53 W HA 0.581 5.233 4.660 -0.013 0.000 0.363 53 W C -0.870 175.641 176.519 -0.012 0.000 1.168 53 W CA -1.165 56.182 57.345 0.004 0.000 1.163 53 W CB -0.209 29.265 29.460 0.025 0.000 1.455 53 W HN 0.697 nan 8.180 nan 0.000 0.568 54 G N 0.478 109.469 108.800 0.318 0.000 2.535 54 G HA2 0.464 4.417 3.960 -0.012 0.000 0.282 54 G HA3 0.464 4.417 3.960 -0.012 0.000 0.282 54 G C -1.004 173.996 174.900 0.167 0.000 1.350 54 G CA -1.055 44.155 45.100 0.183 0.000 1.039 54 G HN 0.883 nan 8.290 nan 0.000 0.509 55 L N 0.278 121.534 121.223 0.055 0.000 2.525 55 L HA 0.410 4.742 4.340 -0.012 0.000 0.278 55 L C 1.341 178.164 176.870 -0.079 0.000 1.218 55 L CA 2.178 56.967 54.840 -0.086 0.000 0.878 55 L CB 0.785 42.659 42.059 -0.308 0.000 1.127 55 L HN 1.073 nan 8.230 nan 0.000 0.492 56 G N 1.537 110.214 108.800 -0.205 0.000 3.302 56 G HA2 0.351 4.304 3.960 -0.012 0.000 0.216 56 G HA3 0.351 4.304 3.960 -0.012 0.000 0.216 56 G C 0.676 175.428 174.900 -0.246 0.000 1.008 56 G CA 0.174 45.043 45.100 -0.385 0.000 0.852 56 G HN 1.738 nan 8.290 nan 0.000 0.485 57 G N -0.863 107.911 108.800 -0.043 0.000 2.587 57 G HA2 0.102 4.054 3.960 -0.012 0.000 0.212 57 G HA3 0.102 4.054 3.960 -0.012 0.000 0.212 57 G C 0.781 175.695 174.900 0.024 0.000 1.327 57 G CA 0.729 45.848 45.100 0.032 0.000 0.898 57 G HN 1.107 nan 8.290 nan 0.000 0.551 58 T N -0.494 114.077 114.554 0.029 0.000 2.851 58 T HA -0.085 4.258 4.350 -0.012 0.000 0.262 58 T C 2.424 177.080 174.700 -0.073 0.000 1.043 58 T CA 2.286 64.381 62.100 -0.007 0.000 1.140 58 T CB -0.593 68.317 68.868 0.070 0.000 0.872 58 T HN 1.006 nan 8.240 nan 0.000 0.446 59 c N 1.520 120.095 118.600 -0.041 0.000 2.413 59 c HA -0.093 4.470 4.570 -0.012 0.000 0.278 59 c C 2.777 176.805 174.090 -0.104 0.000 1.224 59 c CA 0.818 57.116 56.329 -0.052 0.000 1.732 59 c CB -1.225 41.270 42.510 -0.025 0.000 2.050 59 c HN 0.384 nan 8.230 nan 0.000 0.463 60 V N 1.698 121.558 119.914 -0.091 0.000 2.332 60 V HA -0.203 3.910 4.120 -0.012 0.000 0.248 60 V C 2.230 178.225 176.094 -0.165 0.000 1.055 60 V CA 2.504 64.755 62.300 -0.081 0.000 1.038 60 V CB -0.684 31.130 31.823 -0.014 0.000 0.651 60 V HN 0.610 nan 8.190 nan 0.000 0.450 61 N N -0.384 118.160 118.700 -0.260 0.000 2.482 61 N HA 0.050 4.783 4.740 -0.012 0.000 0.179 61 N C 0.996 176.197 175.510 -0.515 0.000 1.039 61 N CA 1.480 54.274 53.050 -0.427 0.000 0.884 61 N CB 1.395 39.427 38.487 -0.758 0.000 1.113 61 N HN 0.537 nan 8.380 nan 0.000 0.440 62 V N -3.140 116.496 119.914 -0.465 0.000 3.157 62 V HA 0.600 4.712 4.120 -0.012 0.000 0.361 62 V C 0.502 176.619 176.094 0.039 0.000 1.421 62 V CA -0.338 61.846 62.300 -0.194 0.000 1.213 62 V CB 0.526 32.065 31.823 -0.474 0.000 1.164 62 V HN 0.106 nan 8.190 nan 0.000 0.559 63 G N 0.060 108.778 108.800 -0.136 0.000 3.377 63 G HA2 0.251 4.204 3.960 -0.012 0.000 0.182 63 G HA3 0.251 4.204 3.960 -0.012 0.000 0.182 63 G C 1.037 175.838 174.900 -0.164 0.000 1.166 63 G CA 0.643 45.726 45.100 -0.029 0.000 0.771 63 G HN 0.269 nan 8.290 nan 0.000 0.701 64 c N 0.879 119.431 118.600 -0.081 0.000 2.367 64 c HA -0.082 4.480 4.570 -0.012 0.000 0.276 64 c C 2.754 176.706 174.090 -0.231 0.000 1.195 64 c CA 0.541 56.806 56.329 -0.107 0.000 1.756 64 c CB -1.387 41.093 42.510 -0.051 0.000 2.046 64 c HN 0.403 nan 8.230 nan 0.000 0.453 65 I N 2.568 123.008 120.570 -0.216 0.000 2.099 65 I HA -0.116 4.047 4.170 -0.012 0.000 0.239 65 I C 0.131 176.043 176.117 -0.341 0.000 1.066 65 I CA 1.728 62.902 61.300 -0.210 0.000 1.324 65 I CB -2.757 35.174 38.000 -0.115 0.000 1.037 65 I HN 0.255 nan 8.210 nan 0.000 0.401 66 P HA -0.157 nan 4.420 nan 0.000 0.221 66 P C 1.632 178.375 177.300 -0.928 0.000 1.150 66 P CA 1.357 64.019 63.100 -0.731 0.000 0.800 66 P CB -0.061 31.033 31.700 -1.010 0.000 0.787 67 K N 1.324 121.178 120.400 -0.910 0.000 2.001 67 K HA -0.158 4.155 4.320 -0.012 0.000 0.208 67 K C 2.145 178.521 176.600 -0.373 0.000 1.048 67 K CA 1.590 57.556 56.287 -0.535 0.000 0.932 67 K CB -0.493 31.932 32.500 -0.126 0.000 0.715 67 K HN -0.136 nan 8.250 nan 0.000 0.437 68 K N 1.075 121.260 120.400 -0.358 0.000 2.009 68 K HA -0.084 4.229 4.320 -0.012 0.000 0.210 68 K C 2.324 178.753 176.600 -0.284 0.000 1.049 68 K CA 1.435 57.512 56.287 -0.350 0.000 0.929 68 K CB -0.400 31.841 32.500 -0.431 0.000 0.714 68 K HN 0.163 nan 8.250 nan 0.000 0.440 69 L N 0.039 121.067 121.223 -0.324 0.000 2.013 69 L HA -0.252 4.080 4.340 -0.012 0.000 0.212 69 L C 2.607 179.286 176.870 -0.318 0.000 1.073 69 L CA 1.747 56.409 54.840 -0.297 0.000 0.753 69 L CB -0.441 41.447 42.059 -0.285 0.000 0.890 69 L HN 0.320 nan 8.230 nan 0.000 0.432 70 M N -1.664 117.658 119.600 -0.464 0.000 2.229 70 M HA -0.200 4.272 4.480 -0.012 0.000 0.264 70 M C 2.348 178.419 176.300 -0.381 0.000 1.063 70 M CA 1.326 56.271 55.300 -0.591 0.000 1.114 70 M CB -0.783 31.098 32.600 -1.199 0.000 1.387 70 M HN 0.299 nan 8.290 nan 0.000 0.420 71 H N 1.019 119.863 119.070 -0.377 0.000 2.265 71 H HA -0.245 4.304 4.556 -0.011 0.000 0.295 71 H C 2.005 177.296 175.328 -0.063 0.000 1.084 71 H CA 2.599 58.610 56.048 -0.062 0.000 1.261 71 H CB -0.460 29.270 29.762 -0.053 0.000 1.360 71 H HN 0.271 nan 8.280 nan 0.000 0.487 72 Q N 0.498 120.140 119.800 -0.264 0.000 2.077 72 Q HA -0.161 4.172 4.340 -0.012 0.000 0.206 72 Q C 2.464 178.345 176.000 -0.199 0.000 0.989 72 Q CA 2.402 58.029 55.803 -0.293 0.000 0.853 72 Q CB -1.021 27.577 28.738 -0.232 0.000 0.907 72 Q HN 0.572 nan 8.270 nan 0.000 0.418 73 A N 0.451 123.176 122.820 -0.159 0.000 1.903 73 A HA -0.237 4.076 4.320 -0.012 0.000 0.219 73 A C 2.341 179.869 177.584 -0.093 0.000 1.191 73 A CA 2.767 54.739 52.037 -0.107 0.000 0.638 73 A CB -1.534 17.406 19.000 -0.100 0.000 0.823 73 A HN 0.624 nan 8.150 nan 0.000 0.451 74 A N -0.411 122.378 122.820 -0.053 0.000 1.865 74 A HA -0.102 4.211 4.320 -0.012 0.000 0.217 74 A C 2.207 179.772 177.584 -0.032 0.000 1.191 74 A CA 1.646 53.686 52.037 0.005 0.000 0.623 74 A CB -0.783 18.312 19.000 0.158 0.000 0.826 74 A HN 0.513 nan 8.150 nan 0.000 0.444 75 L N -0.725 120.439 121.223 -0.099 0.000 2.043 75 L HA -0.241 4.091 4.340 -0.012 0.000 0.212 75 L C 2.601 179.424 176.870 -0.079 0.000 1.075 75 L CA 1.393 56.168 54.840 -0.108 0.000 0.752 75 L CB -0.652 41.279 42.059 -0.212 0.000 0.891 75 L HN 0.390 nan 8.230 nan 0.000 0.432 76 L N -0.555 120.613 121.223 -0.092 0.000 2.191 76 L HA -0.144 4.188 4.340 -0.012 0.000 0.212 76 L C 2.628 179.468 176.870 -0.050 0.000 1.103 76 L CA 1.155 55.949 54.840 -0.076 0.000 0.769 76 L CB -0.984 41.026 42.059 -0.082 0.000 0.908 76 L HN 0.328 nan 8.230 nan 0.000 0.438 77 G N -0.965 107.813 108.800 -0.036 0.000 2.421 77 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.216 77 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.216 77 G C 1.475 176.368 174.900 -0.012 0.000 1.171 77 G CA 0.531 45.623 45.100 -0.014 0.000 0.775 77 G HN 0.235 nan 8.290 nan 0.000 0.543 78 Q N 1.111 120.900 119.800 -0.018 0.000 2.045 78 Q HA -0.037 4.295 4.340 -0.012 0.000 0.206 78 Q C 2.750 178.737 176.000 -0.021 0.000 0.991 78 Q CA 2.249 58.038 55.803 -0.023 0.000 0.851 78 Q CB -1.026 27.688 28.738 -0.040 0.000 0.911 78 Q HN 0.368 nan 8.270 nan 0.000 0.418 79 A N 0.326 123.127 122.820 -0.032 0.000 1.917 79 A HA -0.197 4.115 4.320 -0.012 0.000 0.219 79 A C 2.187 179.750 177.584 -0.035 0.000 1.182 79 A CA 1.782 53.795 52.037 -0.040 0.000 0.633 79 A CB -0.934 18.023 19.000 -0.071 0.000 0.819 79 A HN 0.476 nan 8.150 nan 0.000 0.448 80 L N -1.296 119.907 121.223 -0.034 0.000 2.083 80 L HA -0.201 4.132 4.340 -0.012 0.000 0.209 80 L C 2.585 179.469 176.870 0.023 0.000 1.083 80 L CA 1.830 56.657 54.840 -0.022 0.000 0.752 80 L CB -0.604 41.446 42.059 -0.015 0.000 0.899 80 L HN 0.388 nan 8.230 nan 0.000 0.433 81 K N 0.121 120.538 120.400 0.028 0.000 2.026 81 K HA -0.169 4.143 4.320 -0.012 0.000 0.208 81 K C 1.771 178.420 176.600 0.082 0.000 1.048 81 K CA 1.622 57.938 56.287 0.048 0.000 0.929 81 K CB -0.070 32.449 32.500 0.032 0.000 0.713 81 K HN 0.233 nan 8.250 nan 0.000 0.439 82 D N 0.080 120.533 120.400 0.089 0.000 2.144 82 D HA -0.137 4.496 4.640 -0.012 0.000 0.199 82 D C 1.941 178.405 176.300 0.273 0.000 0.984 82 D CA 1.562 55.666 54.000 0.173 0.000 0.834 82 D CB -0.377 40.526 40.800 0.173 0.000 0.955 82 D HN 0.201 nan 8.370 nan 0.000 0.465 83 S N 0.496 116.322 115.700 0.210 0.000 2.440 83 S HA -0.234 4.229 4.470 -0.012 0.000 0.240 83 S C 1.906 176.754 174.600 0.413 0.000 1.014 83 S CA 0.946 59.342 58.200 0.326 0.000 0.980 83 S CB -0.283 62.981 63.200 0.107 0.000 0.775 83 S HN 0.182 nan 8.310 nan 0.000 0.499 84 R N 2.007 122.663 120.500 0.260 0.000 2.080 84 R HA -0.053 4.280 4.340 -0.012 0.000 0.236 84 R C 1.830 178.228 176.300 0.163 0.000 1.137 84 R CA 1.888 58.105 56.100 0.194 0.000 0.943 84 R CB -0.397 29.978 30.300 0.125 0.000 0.846 84 R HN 0.504 nan 8.270 nan 0.000 0.431 85 N N -0.509 118.277 118.700 0.143 0.000 2.512 85 N HA -0.138 4.594 4.740 -0.012 0.000 0.183 85 N C 0.682 176.160 175.510 -0.052 0.000 1.073 85 N CA 0.890 53.955 53.050 0.024 0.000 0.911 85 N CB 0.071 38.535 38.487 -0.038 0.000 0.964 85 N HN 0.366 nan 8.380 nan 0.000 0.447 86 Y N -0.017 120.347 120.300 0.107 0.000 2.490 86 Y HA 0.212 4.756 4.550 -0.011 0.000 0.281 86 Y C 1.704 177.583 175.900 -0.035 0.000 1.174 86 Y CA 0.254 58.407 58.100 0.088 0.000 1.295 86 Y CB 0.330 38.909 38.460 0.198 0.000 1.062 86 Y HN 0.120 nan 8.280 nan 0.000 0.522 87 G N -1.684 107.154 108.800 0.063 0.000 2.168 87 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.197 87 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.197 87 G C -0.425 174.346 174.900 -0.215 0.000 0.997 87 G CA -0.686 44.345 45.100 -0.116 0.000 0.658 87 G HN 0.254 nan 8.290 nan 0.000 0.513 88 W N 1.825 123.170 121.300 0.075 0.000 2.388 88 W HA 0.590 5.243 4.660 -0.011 0.000 0.308 88 W C 0.957 177.501 176.519 0.041 0.000 1.263 88 W CA -0.676 56.700 57.345 0.052 0.000 1.286 88 W CB 0.660 30.150 29.460 0.050 0.000 1.294 88 W HN 0.008 nan 8.180 nan 0.000 0.493 89 K N 4.003 124.528 120.400 0.209 0.000 2.989 89 K HA 0.048 4.361 4.320 -0.012 0.000 0.264 89 K C 0.044 176.731 176.600 0.144 0.000 1.228 89 K CA -0.441 55.926 56.287 0.134 0.000 1.186 89 K CB -0.276 32.273 32.500 0.082 0.000 1.409 89 K HN 0.208 nan 8.250 nan 0.000 0.271 90 L N 2.381 123.702 121.223 0.163 0.000 2.559 90 L HA -0.061 4.272 4.340 -0.012 0.000 0.274 90 L C 0.461 177.379 176.870 0.080 0.000 1.205 90 L CA 0.616 55.524 54.840 0.112 0.000 0.907 90 L CB -0.206 41.916 42.059 0.105 0.000 1.153 90 L HN 0.368 nan 8.230 nan 0.000 0.490 91 E N 2.593 122.831 120.200 0.063 0.000 2.521 91 E HA -0.103 4.240 4.350 -0.012 0.000 0.265 91 E C 0.882 177.510 176.600 0.047 0.000 1.291 91 E CA 0.421 56.851 56.400 0.049 0.000 1.092 91 E CB 0.235 29.959 29.700 0.041 0.000 0.992 91 E HN 0.564 nan 8.360 nan 0.000 0.492 92 D N -0.879 119.545 120.400 0.040 0.000 2.110 92 D HA -0.012 4.620 4.640 -0.012 0.000 0.202 92 D C -0.229 176.094 176.300 0.038 0.000 0.975 92 D CA 1.111 55.133 54.000 0.038 0.000 0.839 92 D CB 0.421 41.240 40.800 0.032 0.000 0.996 92 D HN 0.345 nan 8.370 nan 0.000 0.464 93 T N 0.357 114.933 114.554 0.037 0.000 2.916 93 T HA 0.440 4.783 4.350 -0.012 0.000 0.298 93 T C -0.443 174.281 174.700 0.040 0.000 1.031 93 T CA -0.707 61.416 62.100 0.039 0.000 0.993 93 T CB 2.907 71.797 68.868 0.038 0.000 1.045 93 T HN -0.281 nan 8.240 nan 0.000 0.454 94 V N 3.030 122.970 119.914 0.043 0.000 2.472 94 V HA 0.484 4.597 4.120 -0.012 0.000 0.290 94 V C 0.156 176.289 176.094 0.065 0.000 1.037 94 V CA -0.840 61.488 62.300 0.046 0.000 0.908 94 V CB 1.627 33.473 31.823 0.038 0.000 0.985 94 V HN 0.718 nan 8.190 nan 0.000 0.454 95 K N 2.377 122.818 120.400 0.068 0.000 2.123 95 K HA 0.460 4.773 4.320 -0.012 0.000 0.248 95 K C -0.570 176.107 176.600 0.128 0.000 0.969 95 K CA -0.730 55.613 56.287 0.094 0.000 0.882 95 K CB 1.184 33.727 32.500 0.071 0.000 1.080 95 K HN 0.759 nan 8.250 nan 0.000 0.441 96 H N 1.271 120.379 119.070 0.062 0.000 2.472 96 H HA 0.150 4.701 4.556 -0.009 0.000 0.338 96 H C -1.353 174.036 175.328 0.100 0.000 1.133 96 H CA -0.370 55.723 56.048 0.075 0.000 1.216 96 H CB 1.687 31.508 29.762 0.098 0.000 1.497 96 H HN 0.547 nan 8.280 nan 0.000 0.500 97 D N 5.406 125.438 120.400 -0.612 0.000 2.446 97 D HA -0.038 4.594 4.640 -0.012 0.000 0.251 97 D C 1.050 177.141 176.300 -0.348 0.000 1.137 97 D CA -0.536 53.285 54.000 -0.300 0.000 0.890 97 D CB 0.076 40.765 40.800 -0.186 0.000 1.071 97 D HN 0.654 nan 8.370 nan 0.000 0.528 98 W N 4.934 126.135 121.300 -0.165 0.000 2.305 98 W HA -0.221 4.433 4.660 -0.010 0.000 0.308 98 W C 1.036 177.549 176.519 -0.009 0.000 1.226 98 W CA 1.477 58.835 57.345 0.020 0.000 1.253 98 W CB 0.277 29.806 29.460 0.114 0.000 1.146 98 W HN 0.504 nan 8.180 nan 0.000 0.507 99 E N 0.519 120.802 120.200 0.138 0.000 2.031 99 E HA -0.271 4.072 4.350 -0.012 0.000 0.193 99 E C 1.910 178.464 176.600 -0.075 0.000 0.994 99 E CA 1.563 58.007 56.400 0.073 0.000 0.800 99 E CB -0.818 28.957 29.700 0.125 0.000 0.752 99 E HN 0.048 nan 8.360 nan 0.000 0.447 100 K N 1.551 121.897 120.400 -0.090 0.000 2.089 100 K HA -0.190 4.123 4.320 -0.012 0.000 0.210 100 K C 2.115 178.618 176.600 -0.163 0.000 1.048 100 K CA 1.641 57.859 56.287 -0.115 0.000 0.926 100 K CB -0.386 32.042 32.500 -0.120 0.000 0.714 100 K HN 0.164 nan 8.250 nan 0.000 0.448 101 M N 0.093 119.548 119.600 -0.242 0.000 2.062 101 M HA -0.178 4.295 4.480 -0.012 0.000 0.259 101 M C 1.865 177.986 176.300 -0.299 0.000 1.076 101 M CA 2.604 57.755 55.300 -0.249 0.000 1.122 101 M CB -0.566 31.899 32.600 -0.224 0.000 1.312 101 M HN 0.388 nan 8.290 nan 0.000 0.412 102 T N -1.930 112.350 114.554 -0.457 0.000 2.881 102 T HA -0.186 4.157 4.350 -0.012 0.000 0.270 102 T C 1.606 176.200 174.700 -0.176 0.000 1.068 102 T CA 1.631 63.500 62.100 -0.384 0.000 1.131 102 T CB -0.667 67.920 68.868 -0.468 0.000 0.871 102 T HN 0.616 nan 8.240 nan 0.000 0.479 103 E N 1.312 121.430 120.200 -0.138 0.000 2.031 103 E HA -0.156 4.186 4.350 -0.012 0.000 0.193 103 E C 2.320 178.878 176.600 -0.071 0.000 0.994 103 E CA 1.548 57.904 56.400 -0.073 0.000 0.800 103 E CB -0.230 29.437 29.700 -0.055 0.000 0.752 103 E HN 0.622 nan 8.360 nan 0.000 0.447 104 S N 0.200 115.844 115.700 -0.093 0.000 2.382 104 S HA -0.132 4.331 4.470 -0.012 0.000 0.228 104 S C 2.113 176.674 174.600 -0.065 0.000 1.027 104 S CA 1.154 59.308 58.200 -0.076 0.000 0.991 104 S CB -0.214 62.930 63.200 -0.093 0.000 0.823 104 S HN 0.142 nan 8.310 nan 0.000 0.469 105 V N 2.182 122.034 119.914 -0.103 0.000 2.295 105 V HA -0.191 3.922 4.120 -0.012 0.000 0.246 105 V C 2.710 178.774 176.094 -0.051 0.000 1.049 105 V CA 1.529 63.768 62.300 -0.102 0.000 1.024 105 V CB -0.760 30.959 31.823 -0.173 0.000 0.648 105 V HN 0.392 nan 8.190 nan 0.000 0.447 106 Q N 0.261 120.031 119.800 -0.049 0.000 2.061 106 Q HA -0.192 4.141 4.340 -0.012 0.000 0.204 106 Q C 2.193 178.188 176.000 -0.009 0.000 0.984 106 Q CA 1.547 57.339 55.803 -0.018 0.000 0.846 106 Q CB -0.899 27.839 28.738 0.001 0.000 0.902 106 Q HN 0.677 nan 8.270 nan 0.000 0.421 107 N N 0.094 118.789 118.700 -0.009 0.000 2.137 107 N HA -0.215 4.518 4.740 -0.012 0.000 0.190 107 N C 1.751 177.273 175.510 0.019 0.000 1.017 107 N CA 1.345 54.394 53.050 -0.002 0.000 0.859 107 N CB -0.178 38.303 38.487 -0.009 0.000 1.002 107 N HN 0.358 nan 8.380 nan 0.000 0.428 108 H N 1.104 120.136 119.070 -0.063 0.000 2.343 108 H HA 0.136 4.683 4.556 -0.014 0.000 0.303 108 H C 2.194 177.495 175.328 -0.044 0.000 1.068 108 H CA 1.008 57.018 56.048 -0.064 0.000 1.359 108 H CB -0.256 29.452 29.762 -0.091 0.000 1.402 108 H HN 0.079 nan 8.280 nan 0.000 0.515 109 I N 0.078 120.576 120.570 -0.119 0.000 2.091 109 I HA -0.305 3.857 4.170 -0.012 0.000 0.239 109 I C 2.751 178.812 176.117 -0.094 0.000 1.061 109 I CA 1.517 62.736 61.300 -0.135 0.000 1.317 109 I CB -0.872 37.086 38.000 -0.070 0.000 1.031 109 I HN 0.496 nan 8.210 nan 0.000 0.401 110 G N 0.662 109.442 108.800 -0.033 0.000 2.574 110 G HA2 -0.396 3.557 3.960 -0.012 0.000 0.220 110 G HA3 -0.396 3.557 3.960 -0.012 0.000 0.220 110 G C 1.750 176.669 174.900 0.031 0.000 1.173 110 G CA 1.607 46.719 45.100 0.019 0.000 0.772 110 G HN 0.540 nan 8.290 nan 0.000 0.585 111 S N 0.254 115.925 115.700 -0.047 0.000 2.423 111 S HA 0.086 4.549 4.470 -0.012 0.000 0.231 111 S C 2.352 176.920 174.600 -0.053 0.000 1.014 111 S CA 1.081 59.268 58.200 -0.022 0.000 0.965 111 S CB -0.267 62.897 63.200 -0.060 0.000 0.785 111 S HN 0.339 nan 8.310 nan 0.000 0.495 112 L N 1.579 122.696 121.223 -0.176 0.000 2.005 112 L HA -0.088 4.245 4.340 -0.012 0.000 0.207 112 L C 2.574 179.471 176.870 0.044 0.000 1.072 112 L CA 1.647 56.397 54.840 -0.150 0.000 0.744 112 L CB -1.142 40.825 42.059 -0.155 0.000 0.895 112 L HN 0.394 nan 8.230 nan 0.000 0.433 113 N N -0.467 118.298 118.700 0.108 0.000 2.027 113 N HA -0.322 4.411 4.740 -0.012 0.000 0.200 113 N C 1.736 177.321 175.510 0.125 0.000 1.042 113 N CA 2.002 55.144 53.050 0.153 0.000 0.871 113 N CB -0.346 38.236 38.487 0.159 0.000 1.063 113 N HN 0.414 nan 8.380 nan 0.000 0.438 114 W N 1.926 123.216 121.300 -0.017 0.000 2.321 114 W HA -0.181 4.476 4.660 -0.006 0.000 0.306 114 W C 2.245 178.725 176.519 -0.065 0.000 1.217 114 W CA 1.818 59.144 57.345 -0.031 0.000 1.257 114 W CB -0.709 28.728 29.460 -0.039 0.000 1.145 114 W HN 0.163 nan 8.180 nan 0.000 0.509 115 G N -0.746 108.027 108.800 -0.044 0.000 2.440 115 G HA2 -0.352 3.601 3.960 -0.012 0.000 0.218 115 G HA3 -0.352 3.601 3.960 -0.012 0.000 0.218 115 G C 1.157 175.860 174.900 -0.327 0.000 1.154 115 G CA 1.206 46.179 45.100 -0.211 0.000 0.767 115 G HN 0.296 nan 8.290 nan 0.000 0.552 116 Y N 0.202 120.381 120.300 -0.202 0.000 2.200 116 Y HA 0.020 4.563 4.550 -0.012 0.000 0.290 116 Y C 2.918 178.617 175.900 -0.335 0.000 1.137 116 Y CA 1.303 59.260 58.100 -0.239 0.000 1.163 116 Y CB -0.348 37.976 38.460 -0.227 0.000 0.988 116 Y HN 0.092 nan 8.280 nan 0.000 0.518 117 R N -0.170 120.162 120.500 -0.279 0.000 2.096 117 R HA -0.138 4.195 4.340 -0.012 0.000 0.235 117 R C 2.020 178.076 176.300 -0.407 0.000 1.127 117 R CA 1.522 57.367 56.100 -0.425 0.000 0.968 117 R CB -0.450 29.528 30.300 -0.536 0.000 0.861 117 R HN 0.187 nan 8.270 nan 0.000 0.440 118 V N 0.658 120.285 119.914 -0.478 0.000 2.307 118 V HA -0.185 3.928 4.120 -0.012 0.000 0.245 118 V C 2.412 178.388 176.094 -0.196 0.000 1.045 118 V CA 1.821 63.920 62.300 -0.335 0.000 1.024 118 V CB -0.627 31.029 31.823 -0.280 0.000 0.651 118 V HN 0.542 nan 8.190 nan 0.000 0.449 119 A N -0.082 122.627 122.820 -0.184 0.000 1.892 119 A HA -0.210 4.103 4.320 -0.012 0.000 0.218 119 A C 2.218 179.742 177.584 -0.100 0.000 1.188 119 A CA 2.022 53.983 52.037 -0.127 0.000 0.631 119 A CB -0.614 18.313 19.000 -0.122 0.000 0.822 119 A HN 0.501 nan 8.150 nan 0.000 0.447 120 L N -1.341 119.816 121.223 -0.110 0.000 2.017 120 L HA -0.207 4.126 4.340 -0.012 0.000 0.208 120 L C 2.851 179.674 176.870 -0.080 0.000 1.073 120 L CA 1.884 56.665 54.840 -0.097 0.000 0.745 120 L CB -0.570 41.417 42.059 -0.120 0.000 0.894 120 L HN 0.473 nan 8.230 nan 0.000 0.432 121 R N 0.090 120.537 120.500 -0.088 0.000 2.083 121 R HA -0.177 4.156 4.340 -0.012 0.000 0.237 121 R C 2.250 178.518 176.300 -0.053 0.000 1.137 121 R CA 1.460 57.523 56.100 -0.063 0.000 0.951 121 R CB -0.001 30.254 30.300 -0.075 0.000 0.851 121 R HN 0.313 nan 8.270 nan 0.000 0.434 122 E N 0.627 120.788 120.200 -0.065 0.000 2.077 122 E HA -0.152 4.191 4.350 -0.012 0.000 0.193 122 E C 1.676 178.246 176.600 -0.050 0.000 0.989 122 E CA 1.064 57.432 56.400 -0.052 0.000 0.800 122 E CB -0.009 29.657 29.700 -0.057 0.000 0.746 122 E HN 0.236 nan 8.360 nan 0.000 0.452 123 K N 0.597 120.962 120.400 -0.058 0.000 2.525 123 K HA 0.035 4.348 4.320 -0.012 0.000 0.192 123 K C 0.526 177.095 176.600 -0.052 0.000 1.029 123 K CA 0.055 56.307 56.287 -0.059 0.000 1.029 123 K CB 0.246 32.706 32.500 -0.066 0.000 0.814 123 K HN 0.105 nan 8.250 nan 0.000 0.503 124 K N -0.327 120.047 120.400 -0.043 0.000 3.423 124 K HA -0.119 4.194 4.320 -0.012 0.000 0.306 124 K C -0.376 176.201 176.600 -0.038 0.000 1.331 124 K CA 0.280 56.550 56.287 -0.028 0.000 0.905 124 K CB -1.567 30.924 32.500 -0.015 0.000 1.332 124 K HN -0.076 nan 8.250 nan 0.000 0.473 125 V N 1.415 121.289 119.914 -0.067 0.000 2.811 125 V HA 0.082 4.195 4.120 -0.012 0.000 0.302 125 V C 0.915 176.952 176.094 -0.095 0.000 1.063 125 V CA -0.373 61.860 62.300 -0.111 0.000 1.088 125 V CB 1.544 33.293 31.823 -0.124 0.000 0.982 125 V HN 0.008 nan 8.190 nan 0.000 0.485 126 V N 4.991 124.801 119.914 -0.174 0.000 2.432 126 V HA 0.176 4.289 4.120 -0.012 0.000 0.271 126 V C -0.397 175.652 176.094 -0.076 0.000 1.046 126 V CA -0.387 61.843 62.300 -0.117 0.000 0.945 126 V CB 0.560 32.320 31.823 -0.105 0.000 0.992 126 V HN 0.704 nan 8.190 nan 0.000 0.471 127 Y N 4.564 124.782 120.300 -0.137 0.000 2.320 127 Y HA 0.667 5.210 4.550 -0.012 0.000 0.334 127 Y C -0.172 175.672 175.900 -0.092 0.000 1.055 127 Y CA -1.425 56.598 58.100 -0.128 0.000 1.143 127 Y CB 1.576 39.972 38.460 -0.108 0.000 1.193 127 Y HN 0.690 nan 8.280 nan 0.000 0.477 128 E N 4.608 124.507 120.200 -0.501 0.000 2.255 128 E HA 0.188 4.531 4.350 -0.012 0.000 0.256 128 E C -1.107 175.100 176.600 -0.655 0.000 0.887 128 E CA -0.317 55.765 56.400 -0.530 0.000 0.782 128 E CB 0.517 30.050 29.700 -0.278 0.000 1.214 128 E HN 0.714 nan 8.360 nan 0.000 0.417 129 N N 3.433 121.679 118.700 -0.757 0.000 2.819 129 N HA 0.289 5.022 4.740 -0.012 0.000 0.284 129 N C -1.229 174.335 175.510 0.091 0.000 1.196 129 N CA 0.206 53.062 53.050 -0.323 0.000 1.114 129 N CB 0.005 38.363 38.487 -0.215 0.000 1.437 129 N HN 0.389 nan 8.380 nan 0.000 0.518 130 A N 2.760 125.663 122.820 0.138 0.000 2.572 130 A HA 0.236 4.549 4.320 -0.012 0.000 0.295 130 A C -1.499 176.152 177.584 0.112 0.000 1.072 130 A CA -0.647 51.486 52.037 0.159 0.000 0.691 130 A CB 0.750 19.773 19.000 0.038 0.000 1.291 130 A HN 0.577 nan 8.150 nan 0.000 0.404 131 Y N 1.370 121.512 120.300 -0.264 0.000 2.544 131 Y HA 0.369 4.912 4.550 -0.012 0.000 0.330 131 Y C 1.047 176.881 175.900 -0.110 0.000 1.136 131 Y CA 1.330 59.304 58.100 -0.210 0.000 1.417 131 Y CB 0.610 38.810 38.460 -0.434 0.000 1.229 131 Y HN 0.765 nan 8.280 nan 0.000 0.532 132 G N 6.459 115.055 108.800 -0.339 0.000 2.325 132 G HA2 0.378 4.330 3.960 -0.012 0.000 0.298 132 G HA3 0.378 4.330 3.960 -0.012 0.000 0.298 132 G C -1.279 173.494 174.900 -0.210 0.000 1.134 132 G CA -0.733 44.233 45.100 -0.224 0.000 0.876 132 G HN 0.599 nan 8.290 nan 0.000 0.452 133 K N 2.641 123.006 120.400 -0.058 0.000 2.578 133 K HA 0.290 4.603 4.320 -0.012 0.000 0.250 133 K C -0.977 175.617 176.600 -0.009 0.000 0.955 133 K CA -0.774 55.526 56.287 0.023 0.000 0.825 133 K CB 1.261 33.861 32.500 0.165 0.000 1.151 133 K HN 0.299 nan 8.250 nan 0.000 0.432 134 F N 4.585 124.553 119.950 0.029 0.000 2.608 134 F HA -0.018 4.502 4.527 -0.012 0.000 0.380 134 F C 1.609 177.417 175.800 0.014 0.000 1.083 134 F CA 0.352 58.339 58.000 -0.021 0.000 1.266 134 F CB 0.325 39.269 39.000 -0.094 0.000 1.076 134 F HN 0.492 nan 8.300 nan 0.000 0.574 135 I N -0.172 120.546 120.570 0.246 0.000 4.139 135 I HA 0.601 4.764 4.170 -0.012 0.000 0.320 135 I C 0.843 177.036 176.117 0.126 0.000 1.290 135 I CA 0.200 61.594 61.300 0.156 0.000 1.253 135 I CB 0.210 38.284 38.000 0.122 0.000 1.122 135 I HN 0.516 nan 8.210 nan 0.000 0.421 136 G N 1.171 110.056 108.800 0.143 0.000 2.451 136 G HA2 0.380 4.333 3.960 -0.012 0.000 0.292 136 G HA3 0.380 4.333 3.960 -0.012 0.000 0.292 136 G C -3.263 171.705 174.900 0.113 0.000 1.427 136 G CA -0.909 44.248 45.100 0.095 0.000 0.792 136 G HN -0.223 nan 8.290 nan 0.000 0.498 137 P HA 0.062 nan 4.420 nan 0.000 0.261 137 P C 0.185 177.668 177.300 0.304 0.000 1.183 137 P CA 0.908 64.137 63.100 0.214 0.000 0.761 137 P CB -0.185 31.621 31.700 0.177 0.000 0.785 138 H N -0.823 118.304 119.070 0.095 0.000 3.179 138 H HA -0.188 4.361 4.556 -0.012 0.000 0.250 138 H C -0.111 175.486 175.328 0.448 0.000 1.142 138 H CA 1.066 57.298 56.048 0.306 0.000 1.165 138 H CB -1.158 28.744 29.762 0.233 0.000 1.253 138 H HN 0.525 nan 8.280 nan 0.000 0.325 139 K N 0.716 121.359 120.400 0.405 0.000 2.507 139 K HA 0.607 4.919 4.320 -0.012 0.000 0.252 139 K C -0.682 176.131 176.600 0.355 0.000 0.943 139 K CA -0.383 56.127 56.287 0.372 0.000 0.808 139 K CB 2.478 35.123 32.500 0.242 0.000 1.142 139 K HN 0.092 nan 8.250 nan 0.000 0.426 140 I N 3.118 123.924 120.570 0.394 0.000 2.569 140 I HA 0.399 4.561 4.170 -0.012 0.000 0.296 140 I C -0.990 175.271 176.117 0.239 0.000 1.028 140 I CA -1.019 60.435 61.300 0.257 0.000 1.082 140 I CB 1.642 39.779 38.000 0.229 0.000 1.264 140 I HN 0.605 nan 8.210 nan 0.000 0.429 141 M N 6.683 126.375 119.600 0.155 0.000 2.157 141 M HA 0.488 4.961 4.480 -0.012 0.000 0.354 141 M C -0.712 175.672 176.300 0.140 0.000 1.170 141 M CA -0.561 54.826 55.300 0.146 0.000 1.060 141 M CB 1.369 34.030 32.600 0.100 0.000 1.615 141 M HN 0.697 nan 8.290 nan 0.000 0.460 142 A N 4.081 127.018 122.820 0.195 0.000 2.736 142 A HA 0.411 4.724 4.320 -0.012 0.000 0.335 142 A C -0.136 177.505 177.584 0.095 0.000 1.446 142 A CA -0.505 51.628 52.037 0.161 0.000 1.028 142 A CB -0.367 18.805 19.000 0.286 0.000 1.154 142 A HN 0.779 nan 8.150 nan 0.000 0.507 143 T N 3.616 118.190 114.554 0.034 0.000 2.840 143 T HA 0.109 4.452 4.350 -0.012 0.000 0.276 143 T C 0.905 175.536 174.700 -0.115 0.000 0.912 143 T CA -0.227 61.846 62.100 -0.044 0.000 1.116 143 T CB -0.673 68.135 68.868 -0.100 0.000 0.895 143 T HN 0.870 nan 8.240 nan 0.000 0.570 144 N N 3.195 121.872 118.700 -0.037 0.000 2.263 144 N HA -0.032 4.701 4.740 -0.012 0.000 0.239 144 N C 1.268 176.776 175.510 -0.003 0.000 1.317 144 N CA -0.361 52.691 53.050 0.004 0.000 0.909 144 N CB 0.208 38.727 38.487 0.052 0.000 1.171 144 N HN 0.485 nan 8.380 nan 0.000 0.492 145 N N -0.006 118.808 118.700 0.191 0.000 2.149 145 N HA -0.201 4.532 4.740 -0.012 0.000 0.188 145 N C 0.948 176.547 175.510 0.149 0.000 1.019 145 N CA 1.180 54.432 53.050 0.337 0.000 0.857 145 N CB -0.008 38.684 38.487 0.340 0.000 0.997 145 N HN 0.564 nan 8.380 nan 0.000 0.426 146 K N -0.941 119.509 120.400 0.083 0.000 2.305 146 K HA 0.039 4.352 4.320 -0.012 0.000 0.199 146 K C 0.975 177.585 176.600 0.016 0.000 1.047 146 K CA 0.808 57.124 56.287 0.048 0.000 0.976 146 K CB 0.334 32.859 32.500 0.042 0.000 0.765 146 K HN 0.478 nan 8.250 nan 0.000 0.474 147 G N 0.832 109.630 108.800 -0.004 0.000 2.813 147 G HA2 -0.146 3.806 3.960 -0.012 0.000 0.194 147 G HA3 -0.146 3.806 3.960 -0.012 0.000 0.194 147 G C -0.583 174.306 174.900 -0.020 0.000 1.010 147 G CA -0.664 44.420 45.100 -0.026 0.000 0.771 147 G HN -0.002 nan 8.290 nan 0.000 0.485 148 K N 1.888 122.286 120.400 -0.003 0.000 2.485 148 K HA 0.367 4.680 4.320 -0.012 0.000 0.277 148 K C 0.012 176.617 176.600 0.007 0.000 0.990 148 K CA 0.485 56.775 56.287 0.004 0.000 0.994 148 K CB 0.834 33.341 32.500 0.013 0.000 0.906 148 K HN 0.671 nan 8.250 nan 0.000 0.488 149 E N 1.417 121.622 120.200 0.008 0.000 2.227 149 E HA 0.441 4.784 4.350 -0.012 0.000 0.268 149 E C -0.772 175.839 176.600 0.018 0.000 0.907 149 E CA -0.977 55.436 56.400 0.023 0.000 0.786 149 E CB 2.505 32.215 29.700 0.017 0.000 1.191 149 E HN 0.365 nan 8.360 nan 0.000 0.411 150 K N 0.906 121.331 120.400 0.043 0.000 2.395 150 K HA 0.567 4.880 4.320 -0.012 0.000 0.247 150 K C -1.595 174.969 176.600 -0.060 0.000 0.973 150 K CA -0.794 55.455 56.287 -0.065 0.000 0.828 150 K CB 1.940 34.360 32.500 -0.133 0.000 1.272 150 K HN 0.301 nan 8.250 nan 0.000 0.439 151 V N 3.699 123.500 119.914 -0.189 0.000 2.409 151 V HA 0.431 4.544 4.120 -0.012 0.000 0.291 151 V C -1.347 174.660 176.094 -0.146 0.000 1.020 151 V CA -0.613 61.658 62.300 -0.048 0.000 0.848 151 V CB 0.910 32.740 31.823 0.012 0.000 0.990 151 V HN 0.640 nan 8.190 nan 0.000 0.430 152 Y N 1.968 122.356 120.300 0.148 0.000 2.549 152 Y HA 0.726 5.269 4.550 -0.012 0.000 0.339 152 Y C 0.581 176.640 175.900 0.265 0.000 1.053 152 Y CA -0.743 57.467 58.100 0.183 0.000 1.105 152 Y CB 2.243 40.836 38.460 0.221 0.000 1.258 152 Y HN 0.649 nan 8.280 nan 0.000 0.478 153 S N 0.712 116.671 115.700 0.432 0.000 2.600 153 S HA 0.994 5.457 4.470 -0.012 0.000 0.300 153 S C -1.011 173.837 174.600 0.414 0.000 1.087 153 S CA -0.533 57.943 58.200 0.460 0.000 0.965 153 S CB 2.110 65.528 63.200 0.362 0.000 1.089 153 S HN 1.154 nan 8.310 nan 0.000 0.496 154 A N 0.449 123.538 122.820 0.448 0.000 2.589 154 A HA 0.621 4.934 4.320 -0.012 0.000 0.296 154 A C 0.333 177.995 177.584 0.130 0.000 1.062 154 A CA -0.444 51.688 52.037 0.157 0.000 0.686 154 A CB 1.064 19.884 19.000 -0.299 0.000 1.282 154 A HN 0.952 nan 8.150 nan 0.000 0.404 155 E N 0.370 120.403 120.200 -0.278 0.000 2.072 155 E HA -0.065 4.278 4.350 -0.012 0.000 0.191 155 E C 0.474 177.022 176.600 -0.087 0.000 0.985 155 E CA 0.951 56.972 56.400 -0.631 0.000 0.801 155 E CB 0.127 29.377 29.700 -0.751 0.000 0.750 155 E HN 0.570 nan 8.360 nan 0.000 0.452 156 R N -0.929 119.604 120.500 0.055 0.000 2.854 156 R HA 0.428 4.761 4.340 -0.012 0.000 0.271 156 R C -1.321 175.082 176.300 0.172 0.000 0.996 156 R CA -0.712 55.553 56.100 0.276 0.000 0.961 156 R CB 1.357 31.840 30.300 0.306 0.000 1.182 156 R HN -0.092 nan 8.270 nan 0.000 0.479 157 F N 1.170 121.282 119.950 0.270 0.000 2.520 157 F HA 0.403 4.923 4.527 -0.012 0.000 0.322 157 F C -0.592 175.354 175.800 0.244 0.000 1.103 157 F CA -0.923 57.227 58.000 0.249 0.000 0.926 157 F CB 1.654 40.871 39.000 0.362 0.000 1.154 157 F HN 0.121 nan 8.300 nan 0.000 0.453 158 L N 5.080 126.478 121.223 0.292 0.000 2.298 158 L HA 0.577 4.909 4.340 -0.012 0.000 0.284 158 L C -0.722 176.273 176.870 0.209 0.000 1.013 158 L CA -0.550 54.435 54.840 0.241 0.000 0.824 158 L CB 0.682 42.817 42.059 0.127 0.000 1.221 158 L HN 0.412 nan 8.230 nan 0.000 0.418 159 I N 5.425 126.124 120.570 0.214 0.000 2.352 159 I HA 0.475 4.637 4.170 -0.012 0.000 0.290 159 I C 0.511 176.688 176.117 0.100 0.000 1.036 159 I CA -0.032 61.359 61.300 0.151 0.000 1.336 159 I CB 1.091 39.188 38.000 0.162 0.000 1.407 159 I HN 0.801 nan 8.210 nan 0.000 0.497 160 A N 3.734 126.590 122.820 0.060 0.000 3.415 160 A HA 0.305 4.617 4.320 -0.012 0.000 0.244 160 A C 0.687 178.288 177.584 0.029 0.000 0.988 160 A CA -0.360 51.704 52.037 0.044 0.000 0.991 160 A CB -0.238 18.779 19.000 0.028 0.000 1.240 160 A HN 0.750 nan 8.150 nan 0.000 0.541 161 T N -3.205 111.371 114.554 0.037 0.000 3.044 161 T HA 0.458 4.801 4.350 -0.012 0.000 0.250 161 T C 1.387 176.125 174.700 0.063 0.000 1.081 161 T CA 1.032 63.150 62.100 0.029 0.000 1.040 161 T CB -0.082 68.791 68.868 0.009 0.000 0.962 161 T HN 2.016 nan 8.240 nan 0.000 0.506 162 G N 1.805 110.648 108.800 0.071 0.000 2.578 162 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.284 162 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.284 162 G C -0.542 174.419 174.900 0.102 0.000 1.283 162 G CA 0.309 45.462 45.100 0.088 0.000 0.944 162 G HN 0.716 nan 8.290 nan 0.000 0.558 163 E N -0.617 119.653 120.200 0.118 0.000 2.440 163 E HA 0.821 5.164 4.350 -0.012 0.000 0.263 163 E C -0.254 176.434 176.600 0.147 0.000 0.938 163 E CA -1.181 55.292 56.400 0.122 0.000 0.831 163 E CB 1.540 31.304 29.700 0.107 0.000 1.456 163 E HN 0.513 nan 8.360 nan 0.000 0.427 164 R N 0.099 120.684 120.500 0.141 0.000 2.739 164 R HA 0.408 4.741 4.340 -0.012 0.000 0.271 164 R C -2.868 173.505 176.300 0.123 0.000 1.010 164 R CA -2.390 53.807 56.100 0.163 0.000 0.897 164 R CB 0.850 31.266 30.300 0.193 0.000 1.236 164 R HN 0.323 nan 8.270 nan 0.000 0.466 165 P HA 0.069 nan 4.420 nan 0.000 0.264 165 P C -0.242 177.068 177.300 0.017 0.000 1.193 165 P CA 0.078 63.184 63.100 0.011 0.000 0.763 165 P CB 0.550 32.212 31.700 -0.064 0.000 0.810 166 R N 3.199 123.695 120.500 -0.006 0.000 2.459 166 R HA 0.299 4.632 4.340 -0.012 0.000 0.281 166 R C -0.451 175.822 176.300 -0.046 0.000 1.050 166 R CA -0.321 55.809 56.100 0.050 0.000 1.055 166 R CB 0.286 30.617 30.300 0.052 0.000 1.045 166 R HN 0.362 nan 8.270 nan 0.000 0.495 167 Y N 1.756 122.073 120.300 0.028 0.000 2.458 167 Y HA 0.283 4.825 4.550 -0.012 0.000 0.322 167 Y C 0.459 176.371 175.900 0.020 0.000 1.259 167 Y CA -0.565 57.548 58.100 0.022 0.000 1.302 167 Y CB 0.898 39.370 38.460 0.020 0.000 1.314 167 Y HN 0.347 nan 8.280 nan 0.000 0.509 168 L N 0.729 122.067 121.223 0.192 0.000 2.417 168 L HA 0.236 4.569 4.340 -0.012 0.000 0.268 168 L C 1.360 178.302 176.870 0.121 0.000 1.158 168 L CA -0.136 54.777 54.840 0.122 0.000 0.819 168 L CB 0.402 42.519 42.059 0.097 0.000 1.112 168 L HN 0.938 nan 8.230 nan 0.000 0.458 169 G N 3.080 111.929 108.800 0.081 0.000 3.229 169 G HA2 0.103 4.056 3.960 -0.012 0.000 0.214 169 G HA3 0.103 4.056 3.960 -0.012 0.000 0.214 169 G C 0.316 175.248 174.900 0.053 0.000 1.256 169 G CA -0.069 45.067 45.100 0.060 0.000 1.042 169 G HN 0.573 nan 8.290 nan 0.000 0.497 170 I N -2.890 117.719 120.570 0.066 0.000 2.947 170 I HA 0.750 4.913 4.170 -0.012 0.000 0.314 170 I C -2.558 173.593 176.117 0.057 0.000 1.028 170 I CA -3.192 58.145 61.300 0.061 0.000 1.077 170 I CB 2.571 40.614 38.000 0.072 0.000 1.274 170 I HN -0.231 nan 8.210 nan 0.000 0.485 171 P HA 0.351 nan 4.420 nan 0.000 0.290 171 P C 0.351 177.701 177.300 0.083 0.000 1.275 171 P CA 0.270 63.398 63.100 0.047 0.000 0.841 171 P CB 1.683 33.410 31.700 0.046 0.000 1.042 172 G N 3.099 111.932 108.800 0.055 0.000 2.268 172 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.240 172 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.240 172 G C 0.835 175.790 174.900 0.091 0.000 1.010 172 G CA 0.633 45.812 45.100 0.132 0.000 0.618 172 G HN 0.609 nan 8.290 nan 0.000 0.516 173 D N 0.995 121.454 120.400 0.098 0.000 2.144 173 D HA -0.045 4.588 4.640 -0.012 0.000 0.199 173 D C 1.961 178.367 176.300 0.177 0.000 0.984 173 D CA 1.684 55.789 54.000 0.174 0.000 0.834 173 D CB -0.423 40.507 40.800 0.217 0.000 0.955 173 D HN 0.504 nan 8.370 nan 0.000 0.465 174 K N 0.062 120.408 120.400 -0.090 0.000 2.116 174 K HA -0.048 4.265 4.320 -0.012 0.000 0.203 174 K C 2.135 178.627 176.600 -0.180 0.000 1.052 174 K CA 1.166 57.253 56.287 -0.333 0.000 0.952 174 K CB 0.086 32.267 32.500 -0.532 0.000 0.729 174 K HN 0.365 nan 8.250 nan 0.000 0.446 175 E N -0.197 119.833 120.200 -0.283 0.000 2.230 175 E HA -0.125 4.217 4.350 -0.012 0.000 0.192 175 E C 0.993 177.390 176.600 -0.339 0.000 0.987 175 E CA 1.090 57.243 56.400 -0.412 0.000 0.841 175 E CB -0.043 29.239 29.700 -0.697 0.000 0.783 175 E HN 0.364 nan 8.360 nan 0.000 0.481 176 Y N 0.421 120.763 120.300 0.070 0.000 2.444 176 Y HA 0.282 4.824 4.550 -0.013 0.000 0.252 176 Y C 1.108 177.066 175.900 0.097 0.000 1.091 176 Y CA -1.251 56.895 58.100 0.076 0.000 1.276 176 Y CB 0.235 38.732 38.460 0.061 0.000 1.170 176 Y HN -0.006 nan 8.280 nan 0.000 0.517 177 C N 1.507 120.952 119.300 0.242 0.000 2.401 177 C HA 0.736 5.189 4.460 -0.012 0.000 0.356 177 C C 0.370 175.461 174.990 0.168 0.000 1.192 177 C CA -1.292 57.837 59.018 0.185 0.000 2.028 177 C CB 0.920 28.758 27.740 0.163 0.000 2.344 177 C HN 0.299 nan 8.230 nan 0.000 0.525 178 I N 0.487 121.100 120.570 0.072 0.000 2.648 178 I HA 0.790 4.953 4.170 -0.012 0.000 0.304 178 I C 0.149 176.224 176.117 -0.070 0.000 1.009 178 I CA -0.038 61.281 61.300 0.033 0.000 1.114 178 I CB 1.751 39.751 38.000 -0.001 0.000 1.293 178 I HN 0.707 nan 8.210 nan 0.000 0.449 179 S N 2.006 117.658 115.700 -0.079 0.000 2.748 179 S HA 0.327 4.790 4.470 -0.012 0.000 0.299 179 S C 1.247 175.758 174.600 -0.148 0.000 1.119 179 S CA -0.002 58.105 58.200 -0.155 0.000 0.997 179 S CB 1.162 64.264 63.200 -0.163 0.000 1.223 179 S HN 0.935 nan 8.310 nan 0.000 0.541 180 S N 0.632 116.244 115.700 -0.148 0.000 2.365 180 S HA -0.242 4.221 4.470 -0.012 0.000 0.225 180 S C 1.163 175.655 174.600 -0.179 0.000 1.039 180 S CA 1.946 60.029 58.200 -0.194 0.000 1.033 180 S CB -1.362 61.823 63.200 -0.025 0.000 0.887 180 S HN 0.704 nan 8.310 nan 0.000 0.447 181 D N 1.653 122.045 120.400 -0.013 0.000 2.265 181 D HA -0.044 4.589 4.640 -0.012 0.000 0.208 181 D C 1.434 177.801 176.300 0.111 0.000 0.977 181 D CA 1.199 55.244 54.000 0.076 0.000 0.871 181 D CB -0.277 40.723 40.800 0.333 0.000 0.925 181 D HN 0.617 nan 8.370 nan 0.000 0.485 182 D N -0.733 119.692 120.400 0.042 0.000 2.525 182 D HA -0.023 4.610 4.640 -0.012 0.000 0.248 182 D C 2.145 178.445 176.300 -0.000 0.000 1.000 182 D CA -0.189 53.855 54.000 0.073 0.000 0.923 182 D CB -0.074 40.772 40.800 0.077 0.000 1.101 182 D HN 0.074 nan 8.370 nan 0.000 0.493 183 L N 1.121 122.257 121.223 -0.145 0.000 2.021 183 L HA -0.207 4.125 4.340 -0.012 0.000 0.215 183 L C 1.680 178.596 176.870 0.077 0.000 1.074 183 L CA 1.720 56.478 54.840 -0.137 0.000 0.760 183 L CB -0.790 41.053 42.059 -0.359 0.000 0.889 183 L HN -0.116 nan 8.230 nan 0.000 0.433 184 F N -0.562 119.489 119.950 0.170 0.000 2.771 184 F HA 0.046 4.565 4.527 -0.013 0.000 0.299 184 F C 2.009 177.842 175.800 0.055 0.000 1.177 184 F CA 0.654 58.705 58.000 0.084 0.000 1.450 184 F CB -1.020 37.959 39.000 -0.035 0.000 1.114 184 F HN 0.395 nan 8.300 nan 0.000 0.587 185 S N -1.770 114.078 115.700 0.247 0.000 2.960 185 S HA 0.230 4.693 4.470 -0.012 0.000 0.256 185 S C 0.037 174.751 174.600 0.190 0.000 1.017 185 S CA -0.478 57.837 58.200 0.192 0.000 1.144 185 S CB -0.583 62.722 63.200 0.176 0.000 1.109 185 S HN 0.008 nan 8.310 nan 0.000 0.638 186 L N 3.714 125.071 121.223 0.224 0.000 2.700 186 L HA 0.215 4.548 4.340 -0.012 0.000 0.276 186 L C -1.973 174.940 176.870 0.073 0.000 1.200 186 L CA -0.826 54.023 54.840 0.014 0.000 0.951 186 L CB 0.345 42.311 42.059 -0.156 0.000 1.226 186 L HN 0.059 nan 8.230 nan 0.000 0.489 187 P HA 0.031 nan 4.420 nan 0.000 0.249 187 P C -1.589 175.831 177.300 0.201 0.000 1.241 187 P CA 0.556 63.733 63.100 0.130 0.000 0.781 187 P CB -0.150 31.671 31.700 0.201 0.000 1.088 188 Y N -4.552 115.830 120.300 0.137 0.000 2.571 188 Y HA 0.467 5.009 4.550 -0.013 0.000 0.341 188 Y C -0.200 175.530 175.900 -0.284 0.000 1.076 188 Y CA -2.305 55.816 58.100 0.035 0.000 1.029 188 Y CB 0.036 38.492 38.460 -0.007 0.000 1.308 188 Y HN -0.299 nan 8.280 nan 0.000 0.461 189 C N 4.300 123.518 119.300 -0.136 0.000 2.523 189 C HA 0.122 4.574 4.460 -0.012 0.000 0.406 189 C C -1.084 173.682 174.990 -0.374 0.000 1.449 189 C CA -0.750 58.010 59.018 -0.431 0.000 1.588 189 C CB -0.140 27.614 27.740 0.023 0.000 2.514 189 C HN 0.798 nan 8.230 nan 0.000 0.606 190 P HA 0.149 nan 4.420 nan 0.000 0.222 190 P C 1.065 178.292 177.300 -0.121 0.000 1.147 190 P CA 1.946 64.822 63.100 -0.373 0.000 0.790 190 P CB -0.246 31.138 31.700 -0.526 0.000 0.780 191 G N -0.015 108.726 108.800 -0.098 0.000 2.682 191 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.256 191 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.256 191 G C -0.310 174.586 174.900 -0.007 0.000 1.333 191 G CA -0.388 44.699 45.100 -0.021 0.000 0.904 191 G HN 0.446 nan 8.290 nan 0.000 0.569 192 K N 0.273 120.692 120.400 0.032 0.000 2.543 192 K HA 0.248 4.561 4.320 -0.012 0.000 0.279 192 K C -0.144 176.531 176.600 0.125 0.000 1.001 192 K CA 1.408 57.746 56.287 0.085 0.000 1.088 192 K CB -0.319 32.245 32.500 0.107 0.000 0.863 192 K HN 0.589 nan 8.250 nan 0.000 0.488 193 T N 4.472 119.064 114.554 0.064 0.000 2.900 193 T HA 0.375 4.718 4.350 -0.012 0.000 0.295 193 T C -1.207 173.251 174.700 -0.403 0.000 1.044 193 T CA -0.767 61.269 62.100 -0.107 0.000 0.995 193 T CB 1.259 70.029 68.868 -0.163 0.000 1.072 193 T HN 0.535 nan 8.240 nan 0.000 0.473 194 L N 3.381 124.128 121.223 -0.794 0.000 2.305 194 L HA 0.749 5.082 4.340 -0.012 0.000 0.284 194 L C -1.122 175.438 176.870 -0.516 0.000 1.013 194 L CA -0.502 53.746 54.840 -0.987 0.000 0.819 194 L CB 1.148 42.167 42.059 -1.733 0.000 1.227 194 L HN 0.439 nan 8.230 nan 0.000 0.417 195 V N 5.923 125.593 119.914 -0.406 0.000 2.394 195 V HA 0.429 4.542 4.120 -0.012 0.000 0.282 195 V C -0.178 175.774 176.094 -0.237 0.000 1.031 195 V CA -0.624 61.504 62.300 -0.288 0.000 0.881 195 V CB 1.529 33.196 31.823 -0.261 0.000 0.982 195 V HN 0.540 nan 8.190 nan 0.000 0.451 196 V N 4.663 124.469 119.914 -0.179 0.000 2.370 196 V HA 0.947 5.060 4.120 -0.012 0.000 0.283 196 V C 0.604 176.647 176.094 -0.084 0.000 1.023 196 V CA 0.554 62.785 62.300 -0.115 0.000 0.857 196 V CB 0.695 32.466 31.823 -0.088 0.000 0.985 196 V HN 1.308 nan 8.190 nan 0.000 0.443 197 G N 3.938 112.711 108.800 -0.046 0.000 2.440 197 G HA2 0.472 4.425 3.960 -0.012 0.000 0.684 197 G HA3 0.472 4.425 3.960 -0.012 0.000 0.684 197 G C -0.377 174.527 174.900 0.007 0.000 1.309 197 G CA -0.048 45.040 45.100 -0.019 0.000 0.931 197 G HN 1.697 nan 8.290 nan 0.000 0.612 198 A N -0.279 122.566 122.820 0.042 0.000 2.958 198 A HA 0.823 5.136 4.320 -0.012 0.000 0.214 198 A C 0.327 177.979 177.584 0.114 0.000 0.902 198 A CA 1.372 53.466 52.037 0.095 0.000 1.136 198 A CB 0.252 19.338 19.000 0.145 0.000 1.250 198 A HN 1.824 nan 8.150 nan 0.000 0.497 199 S N -1.531 114.215 115.700 0.076 0.000 2.753 199 S HA 0.556 5.019 4.470 -0.012 0.000 0.302 199 S C 1.428 176.094 174.600 0.111 0.000 1.104 199 S CA 0.107 58.382 58.200 0.126 0.000 0.968 199 S CB 0.287 63.543 63.200 0.092 0.000 1.278 199 S HN 0.837 nan 8.310 nan 0.000 0.549 200 Y N 0.466 120.871 120.300 0.174 0.000 2.040 200 Y HA -0.161 4.381 4.550 -0.013 0.000 0.275 200 Y C 1.917 177.888 175.900 0.118 0.000 1.171 200 Y CA 2.075 60.241 58.100 0.111 0.000 1.123 200 Y CB -1.673 36.854 38.460 0.112 0.000 0.963 200 Y HN 0.195 nan 8.280 nan 0.000 0.493 201 V N 1.318 121.166 119.914 -0.109 0.000 2.332 201 V HA -0.334 3.779 4.120 -0.012 0.000 0.248 201 V C 2.905 179.007 176.094 0.014 0.000 1.055 201 V CA 2.011 64.316 62.300 0.009 0.000 1.038 201 V CB -1.667 30.099 31.823 -0.095 0.000 0.651 201 V HN 0.693 nan 8.190 nan 0.000 0.450 202 A N -0.256 122.546 122.820 -0.031 0.000 1.877 202 A HA -0.112 4.201 4.320 -0.012 0.000 0.216 202 A C 2.237 179.803 177.584 -0.029 0.000 1.186 202 A CA 1.837 53.845 52.037 -0.047 0.000 0.620 202 A CB -0.463 18.514 19.000 -0.039 0.000 0.822 202 A HN 0.496 nan 8.150 nan 0.000 0.443 203 L N -1.122 120.126 121.223 0.041 0.000 2.068 203 L HA -0.115 4.218 4.340 -0.012 0.000 0.204 203 L C 2.581 179.489 176.870 0.064 0.000 1.076 203 L CA 1.240 56.122 54.840 0.070 0.000 0.753 203 L CB -0.670 41.471 42.059 0.136 0.000 0.910 203 L HN 0.430 nan 8.230 nan 0.000 0.439 204 E N -0.350 119.922 120.200 0.120 0.000 2.086 204 E HA -0.301 4.042 4.350 -0.012 0.000 0.200 204 E C 2.296 178.960 176.600 0.107 0.000 1.012 204 E CA 1.953 58.462 56.400 0.182 0.000 0.812 204 E CB -0.261 29.616 29.700 0.296 0.000 0.743 204 E HN 0.543 nan 8.360 nan 0.000 0.453 205 C N 0.283 119.554 119.300 -0.048 0.000 2.453 205 C HA -0.066 4.387 4.460 -0.012 0.000 0.277 205 C C 2.922 177.515 174.990 -0.662 0.000 1.262 205 C CA 0.715 59.413 59.018 -0.533 0.000 1.718 205 C CB -0.987 26.575 27.740 -0.296 0.000 2.031 205 C HN 0.548 nan 8.230 nan 0.000 0.480 206 A N 0.840 123.465 122.820 -0.324 0.000 1.908 206 A HA -0.014 4.299 4.320 -0.012 0.000 0.218 206 A C 2.347 179.811 177.584 -0.200 0.000 1.181 206 A CA 2.261 54.139 52.037 -0.266 0.000 0.627 206 A CB -1.273 17.599 19.000 -0.213 0.000 0.818 206 A HN 0.573 nan 8.150 nan 0.000 0.445 207 G N -0.021 108.716 108.800 -0.106 0.000 2.453 207 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.215 207 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.215 207 G C 1.414 176.375 174.900 0.101 0.000 1.201 207 G CA 1.381 46.506 45.100 0.042 0.000 0.784 207 G HN 0.824 nan 8.290 nan 0.000 0.545 208 F N 0.810 120.848 119.950 0.147 0.000 2.206 208 F HA 0.232 4.753 4.527 -0.011 0.000 0.298 208 F C 2.228 178.100 175.800 0.120 0.000 1.090 208 F CA 0.504 58.597 58.000 0.155 0.000 1.323 208 F CB -0.706 38.409 39.000 0.192 0.000 1.028 208 F HN 0.057 nan 8.300 nan 0.000 0.492 209 L N 0.940 122.025 121.223 -0.230 0.000 2.042 209 L HA -0.157 4.176 4.340 -0.012 0.000 0.210 209 L C 2.987 179.872 176.870 0.024 0.000 1.076 209 L CA 1.343 56.165 54.840 -0.030 0.000 0.749 209 L CB -1.190 40.746 42.059 -0.205 0.000 0.893 209 L HN 0.365 nan 8.230 nan 0.000 0.432 210 A N 0.270 123.079 122.820 -0.019 0.000 1.873 210 A HA -0.108 4.204 4.320 -0.012 0.000 0.215 210 A C 2.440 180.053 177.584 0.048 0.000 1.186 210 A CA 1.579 53.623 52.037 0.010 0.000 0.616 210 A CB -1.399 17.601 19.000 0.001 0.000 0.823 210 A HN 0.429 nan 8.150 nan 0.000 0.442 211 G N 0.882 109.729 108.800 0.079 0.000 2.503 211 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.221 211 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.221 211 G C 1.325 176.244 174.900 0.032 0.000 1.131 211 G CA 1.368 46.518 45.100 0.083 0.000 0.756 211 G HN 0.957 nan 8.290 nan 0.000 0.572 212 I N -3.181 117.397 120.570 0.015 0.000 3.812 212 I HA 0.563 4.726 4.170 -0.012 0.000 0.320 212 I C 1.441 177.556 176.117 -0.004 0.000 1.276 212 I CA 0.456 61.675 61.300 -0.135 0.000 1.164 212 I CB 0.252 37.996 38.000 -0.426 0.000 1.009 212 I HN 0.193 nan 8.210 nan 0.000 0.431 213 G N 1.261 110.088 108.800 0.044 0.000 2.211 213 G HA2 -0.148 3.805 3.960 -0.012 0.000 0.201 213 G HA3 -0.148 3.805 3.960 -0.012 0.000 0.201 213 G C 0.029 174.967 174.900 0.063 0.000 0.997 213 G CA -0.283 44.855 45.100 0.064 0.000 0.652 213 G HN 0.296 nan 8.290 nan 0.000 0.500 214 L N 1.248 122.508 121.223 0.061 0.000 2.439 214 L HA 0.433 4.766 4.340 -0.012 0.000 0.261 214 L C 0.331 177.211 176.870 0.017 0.000 1.153 214 L CA -0.744 54.120 54.840 0.041 0.000 0.808 214 L CB 0.721 42.796 42.059 0.027 0.000 1.126 214 L HN 0.095 nan 8.230 nan 0.000 0.460 215 D N 2.017 122.427 120.400 0.017 0.000 2.359 215 D HA 0.184 4.816 4.640 -0.012 0.000 0.250 215 D C -1.061 175.244 176.300 0.009 0.000 1.264 215 D CA -0.049 53.962 54.000 0.018 0.000 0.911 215 D CB 0.817 41.636 40.800 0.032 0.000 1.056 215 D HN 0.066 nan 8.370 nan 0.000 0.499 216 V N 3.607 123.502 119.914 -0.032 0.000 2.495 216 V HA 0.370 4.482 4.120 -0.012 0.000 0.298 216 V C 0.336 176.345 176.094 -0.142 0.000 1.031 216 V CA -0.565 61.674 62.300 -0.101 0.000 0.871 216 V CB 2.106 33.849 31.823 -0.134 0.000 0.988 216 V HN 0.463 nan 8.190 nan 0.000 0.432 217 T N 3.929 118.360 114.554 -0.205 0.000 2.841 217 T HA 0.605 4.948 4.350 -0.012 0.000 0.283 217 T C -0.580 173.884 174.700 -0.394 0.000 1.000 217 T CA -0.465 61.476 62.100 -0.265 0.000 0.977 217 T CB 1.865 70.667 68.868 -0.111 0.000 0.979 217 T HN 0.314 nan 8.240 nan 0.000 0.446 218 V N 3.935 123.541 119.914 -0.514 0.000 2.417 218 V HA 0.461 4.574 4.120 -0.012 0.000 0.291 218 V C -0.129 175.810 176.094 -0.259 0.000 1.024 218 V CA -0.792 61.227 62.300 -0.469 0.000 0.861 218 V CB 1.566 32.974 31.823 -0.692 0.000 0.985 218 V HN 0.898 nan 8.190 nan 0.000 0.436 219 M N 6.208 125.720 119.600 -0.146 0.000 2.055 219 M HA 0.492 4.964 4.480 -0.012 0.000 0.347 219 M C -1.200 175.130 176.300 0.050 0.000 1.123 219 M CA -0.331 54.954 55.300 -0.024 0.000 1.035 219 M CB 0.950 33.529 32.600 -0.035 0.000 1.484 219 M HN 0.459 nan 8.290 nan 0.000 0.428 220 V N 6.332 126.324 119.914 0.131 0.000 2.383 220 V HA 0.290 4.402 4.120 -0.012 0.000 0.275 220 V C 0.930 177.104 176.094 0.133 0.000 1.036 220 V CA -0.399 61.989 62.300 0.146 0.000 0.889 220 V CB 1.190 33.135 31.823 0.203 0.000 0.985 220 V HN 0.967 nan 8.190 nan 0.000 0.459 221 R N 3.664 124.222 120.500 0.096 0.000 2.070 221 R HA -0.078 4.255 4.340 -0.012 0.000 0.227 221 R C 1.833 178.172 176.300 0.065 0.000 1.147 221 R CA 2.057 58.203 56.100 0.076 0.000 0.924 221 R CB 0.005 30.338 30.300 0.054 0.000 0.827 221 R HN 0.851 nan 8.270 nan 0.000 0.431 222 S N 0.305 116.042 115.700 0.062 0.000 3.200 222 S HA 0.248 4.711 4.470 -0.012 0.000 0.173 222 S C 0.928 175.565 174.600 0.061 0.000 0.768 222 S CA -0.288 57.943 58.200 0.052 0.000 1.018 222 S CB -0.523 62.701 63.200 0.040 0.000 0.769 222 S HN 0.369 nan 8.310 nan 0.000 0.736 223 I N 0.578 121.185 120.570 0.061 0.000 2.664 223 I HA 0.557 4.720 4.170 -0.012 0.000 0.308 223 I C -0.763 175.407 176.117 0.088 0.000 0.984 223 I CA -1.245 60.093 61.300 0.063 0.000 1.213 223 I CB 0.563 38.598 38.000 0.058 0.000 1.379 223 I HN 0.353 nan 8.210 nan 0.000 0.501 224 L N 4.809 126.084 121.223 0.087 0.000 2.380 224 L HA 0.280 4.613 4.340 -0.012 0.000 0.273 224 L C 0.267 177.234 176.870 0.161 0.000 1.138 224 L CA -0.652 54.259 54.840 0.119 0.000 0.832 224 L CB 0.540 42.651 42.059 0.086 0.000 1.124 224 L HN 0.647 nan 8.230 nan 0.000 0.454 225 L N 2.027 123.378 121.223 0.212 0.000 3.739 225 L HA -0.236 4.097 4.340 -0.012 0.000 0.442 225 L C 0.874 177.964 176.870 0.367 0.000 1.241 225 L CA 0.180 55.238 54.840 0.363 0.000 0.819 225 L CB -1.344 40.953 42.059 0.397 0.000 1.679 225 L HN 0.689 nan 8.230 nan 0.000 0.889 226 R N 0.917 121.547 120.500 0.216 0.000 2.478 226 R HA 0.129 4.462 4.340 -0.012 0.000 0.281 226 R C 1.505 177.862 176.300 0.096 0.000 0.939 226 R CA 1.530 57.712 56.100 0.137 0.000 1.120 226 R CB 0.073 30.426 30.300 0.088 0.000 0.885 226 R HN 0.567 nan 8.270 nan 0.000 0.415 227 G N 3.298 112.123 108.800 0.041 0.000 2.279 227 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.223 227 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.223 227 G C -0.035 174.786 174.900 -0.132 0.000 1.015 227 G CA -0.025 45.018 45.100 -0.094 0.000 0.621 227 G HN 0.523 nan 8.290 nan 0.000 0.506 228 F N 2.165 122.213 119.950 0.163 0.000 2.371 228 F HA 0.467 4.987 4.527 -0.012 0.000 0.329 228 F C 0.908 176.829 175.800 0.203 0.000 1.107 228 F CA -0.401 57.735 58.000 0.227 0.000 1.137 228 F CB 0.689 39.877 39.000 0.312 0.000 1.214 228 F HN 0.018 nan 8.300 nan 0.000 0.536 229 D N 2.666 123.330 120.400 0.439 0.000 2.819 229 D HA -0.140 4.493 4.640 -0.012 0.000 0.236 229 D C 0.937 177.318 176.300 0.134 0.000 1.181 229 D CA 0.300 54.433 54.000 0.222 0.000 0.855 229 D CB 0.764 41.630 40.800 0.111 0.000 1.146 229 D HN 0.501 nan 8.370 nan 0.000 0.540 230 Q N 3.027 122.874 119.800 0.079 0.000 2.226 230 Q HA -0.157 4.176 4.340 -0.012 0.000 0.204 230 Q C 1.294 177.278 176.000 -0.026 0.000 0.975 230 Q CA 1.054 56.884 55.803 0.045 0.000 0.866 230 Q CB -0.069 28.690 28.738 0.036 0.000 0.915 230 Q HN 0.646 nan 8.270 nan 0.000 0.440 231 D N -0.148 120.209 120.400 -0.071 0.000 2.084 231 D HA -0.125 4.508 4.640 -0.012 0.000 0.196 231 D C 1.788 177.961 176.300 -0.212 0.000 0.985 231 D CA 0.998 54.915 54.000 -0.139 0.000 0.826 231 D CB 0.133 40.838 40.800 -0.159 0.000 0.978 231 D HN 0.004 nan 8.370 nan 0.000 0.456 232 M N 0.777 120.225 119.600 -0.253 0.000 2.073 232 M HA -0.142 4.331 4.480 -0.012 0.000 0.258 232 M C 2.450 178.566 176.300 -0.306 0.000 1.070 232 M CA 1.576 56.635 55.300 -0.402 0.000 1.103 232 M CB -1.617 30.580 32.600 -0.672 0.000 1.321 232 M HN 0.141 nan 8.290 nan 0.000 0.405 233 A N 1.020 123.754 122.820 -0.144 0.000 1.892 233 A HA -0.224 4.089 4.320 -0.012 0.000 0.218 233 A C 2.068 179.613 177.584 -0.065 0.000 1.188 233 A CA 2.129 54.145 52.037 -0.036 0.000 0.631 233 A CB -0.913 18.134 19.000 0.077 0.000 0.822 233 A HN 0.558 nan 8.150 nan 0.000 0.447 234 N N -0.085 118.564 118.700 -0.086 0.000 2.120 234 N HA -0.129 4.604 4.740 -0.012 0.000 0.188 234 N C 1.657 177.099 175.510 -0.113 0.000 1.024 234 N CA 1.450 54.439 53.050 -0.102 0.000 0.852 234 N CB -0.347 38.084 38.487 -0.095 0.000 1.003 234 N HN 0.554 nan 8.380 nan 0.000 0.424 235 K N 0.917 121.237 120.400 -0.132 0.000 2.032 235 K HA -0.059 4.253 4.320 -0.012 0.000 0.209 235 K C 2.180 178.759 176.600 -0.035 0.000 1.048 235 K CA 0.829 57.054 56.287 -0.104 0.000 0.927 235 K CB -0.264 32.129 32.500 -0.177 0.000 0.712 235 K HN 0.178 nan 8.250 nan 0.000 0.441 236 I N 0.819 121.354 120.570 -0.058 0.000 2.163 236 I HA -0.255 3.908 4.170 -0.012 0.000 0.243 236 I C 2.549 178.704 176.117 0.063 0.000 1.085 236 I CA 1.515 62.830 61.300 0.025 0.000 1.347 236 I CB -0.777 37.234 38.000 0.018 0.000 1.044 236 I HN 0.310 nan 8.210 nan 0.000 0.408 237 G N 0.076 108.848 108.800 -0.047 0.000 2.459 237 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.217 237 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.217 237 G C 1.537 176.300 174.900 -0.228 0.000 1.183 237 G CA 0.826 45.788 45.100 -0.230 0.000 0.776 237 G HN 0.388 nan 8.290 nan 0.000 0.552 238 E N -0.762 119.362 120.200 -0.127 0.000 2.058 238 E HA -0.193 4.150 4.350 -0.012 0.000 0.194 238 E C 2.190 178.810 176.600 0.033 0.000 0.997 238 E CA 0.918 57.277 56.400 -0.069 0.000 0.801 238 E CB -0.260 29.415 29.700 -0.042 0.000 0.746 238 E HN 0.592 nan 8.360 nan 0.000 0.450 239 H N 0.412 119.505 119.070 0.039 0.000 2.290 239 H HA -0.145 4.404 4.556 -0.012 0.000 0.298 239 H C 2.148 177.622 175.328 0.243 0.000 1.087 239 H CA 1.809 57.951 56.048 0.157 0.000 1.291 239 H CB -0.078 29.752 29.762 0.112 0.000 1.369 239 H HN 0.166 nan 8.280 nan 0.000 0.492 240 M N 0.350 120.054 119.600 0.172 0.000 2.106 240 M HA -0.198 4.275 4.480 -0.012 0.000 0.259 240 M C 2.482 178.912 176.300 0.216 0.000 1.068 240 M CA 2.038 57.466 55.300 0.214 0.000 1.100 240 M CB -0.278 32.557 32.600 0.391 0.000 1.351 240 M HN 0.351 nan 8.290 nan 0.000 0.404 241 E N 0.510 120.822 120.200 0.187 0.000 2.072 241 E HA -0.195 4.147 4.350 -0.012 0.000 0.191 241 E C 1.707 178.328 176.600 0.035 0.000 0.985 241 E CA 1.211 57.711 56.400 0.167 0.000 0.801 241 E CB 0.097 29.822 29.700 0.041 0.000 0.750 241 E HN 0.501 nan 8.360 nan 0.000 0.452 242 E N -0.744 119.428 120.200 -0.046 0.000 2.204 242 E HA -0.156 4.187 4.350 -0.012 0.000 0.194 242 E C 0.547 176.934 176.600 -0.355 0.000 0.989 242 E CA 0.790 57.075 56.400 -0.192 0.000 0.824 242 E CB -0.012 29.546 29.700 -0.236 0.000 0.756 242 E HN 0.442 nan 8.360 nan 0.000 0.477 243 H N -0.949 118.011 119.070 -0.184 0.000 2.524 243 H HA 0.289 4.838 4.556 -0.012 0.000 0.297 243 H C 0.512 175.800 175.328 -0.067 0.000 1.115 243 H CA 0.339 56.292 56.048 -0.158 0.000 1.027 243 H CB 0.678 30.280 29.762 -0.267 0.000 1.591 243 H HN 0.209 nan 8.280 nan 0.000 0.543 244 G N 0.861 109.673 108.800 0.019 0.000 2.182 244 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.248 244 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.248 244 G C -0.091 174.831 174.900 0.037 0.000 1.042 244 G CA -0.174 44.941 45.100 0.025 0.000 0.775 244 G HN 0.419 nan 8.290 nan 0.000 0.501 245 I N 0.551 121.165 120.570 0.074 0.000 2.354 245 I HA 0.310 4.473 4.170 -0.012 0.000 0.292 245 I C 0.574 176.717 176.117 0.044 0.000 0.989 245 I CA -0.748 60.563 61.300 0.019 0.000 1.188 245 I CB 1.336 39.350 38.000 0.024 0.000 1.342 245 I HN -0.044 nan 8.210 nan 0.000 0.457 246 K N 6.235 126.588 120.400 -0.078 0.000 2.276 246 K HA 0.420 4.733 4.320 -0.012 0.000 0.283 246 K C -1.178 175.314 176.600 -0.179 0.000 1.044 246 K CA -0.196 56.076 56.287 -0.025 0.000 0.944 246 K CB 0.892 33.378 32.500 -0.022 0.000 1.012 246 K HN 0.274 nan 8.250 nan 0.000 0.472 247 F N 2.680 122.627 119.950 -0.006 0.000 2.458 247 F HA 0.381 4.901 4.527 -0.012 0.000 0.336 247 F C 0.328 176.126 175.800 -0.002 0.000 1.114 247 F CA -0.770 57.229 58.000 -0.002 0.000 0.987 247 F CB 1.091 40.096 39.000 0.009 0.000 1.130 247 F HN 0.263 nan 8.300 nan 0.000 0.458 248 I N 5.475 126.119 120.570 0.123 0.000 2.337 248 I HA 0.319 4.482 4.170 -0.012 0.000 0.285 248 I C -0.405 175.833 176.117 0.201 0.000 1.041 248 I CA -0.721 60.623 61.300 0.073 0.000 1.199 248 I CB 0.272 38.226 38.000 -0.078 0.000 1.370 248 I HN 0.368 nan 8.210 nan 0.000 0.470 249 R N 4.850 125.499 120.500 0.248 0.000 2.349 249 R HA 0.351 4.684 4.340 -0.012 0.000 0.299 249 R C -0.192 176.297 176.300 0.315 0.000 1.027 249 R CA -0.799 55.450 56.100 0.248 0.000 0.958 249 R CB 0.793 31.194 30.300 0.169 0.000 1.047 249 R HN 0.462 nan 8.270 nan 0.000 0.468 250 Q N 0.755 120.678 119.800 0.205 0.000 2.453 250 Q HA -0.205 4.127 4.340 -0.012 0.000 0.350 250 Q C -1.481 174.536 176.000 0.029 0.000 1.447 250 Q CA 1.047 56.905 55.803 0.090 0.000 0.968 250 Q CB -1.368 27.366 28.738 -0.007 0.000 1.175 250 Q HN 0.468 nan 8.270 nan 0.000 0.354 251 F N -1.282 118.692 119.950 0.039 0.000 2.615 251 F HA 0.643 5.163 4.527 -0.012 0.000 0.312 251 F C -0.315 175.503 175.800 0.030 0.000 1.119 251 F CA -0.952 57.069 58.000 0.035 0.000 0.979 251 F CB 1.733 40.758 39.000 0.040 0.000 1.266 251 F HN -0.092 nan 8.300 nan 0.000 0.444 252 V N 4.555 124.580 119.914 0.185 0.000 2.604 252 V HA 0.537 4.650 4.120 -0.012 0.000 0.305 252 V C -2.215 173.964 176.094 0.141 0.000 1.043 252 V CA -2.074 60.301 62.300 0.126 0.000 0.888 252 V CB 2.327 34.190 31.823 0.068 0.000 0.995 252 V HN 0.447 nan 8.190 nan 0.000 0.429 253 P HA 0.187 nan 4.420 nan 0.000 0.271 253 P C 0.364 177.719 177.300 0.092 0.000 1.218 253 P CA 0.041 63.205 63.100 0.107 0.000 0.780 253 P CB 1.122 32.871 31.700 0.082 0.000 0.901 254 T N -0.639 113.971 114.554 0.093 0.000 3.038 254 T HA 0.162 4.504 4.350 -0.012 0.000 0.244 254 T C 0.482 175.228 174.700 0.076 0.000 1.016 254 T CA 0.228 62.375 62.100 0.077 0.000 1.098 254 T CB 0.022 68.934 68.868 0.073 0.000 0.954 254 T HN 0.587 nan 8.240 nan 0.000 0.469 255 K N 0.350 120.801 120.400 0.085 0.000 2.562 255 K HA 0.652 4.965 4.320 -0.012 0.000 0.267 255 K C -2.245 174.417 176.600 0.104 0.000 0.938 255 K CA -1.046 55.295 56.287 0.090 0.000 0.840 255 K CB 1.446 33.992 32.500 0.078 0.000 1.390 255 K HN 0.033 nan 8.250 nan 0.000 0.428 256 I N 2.009 122.658 120.570 0.131 0.000 2.418 256 I HA 0.225 4.388 4.170 -0.012 0.000 0.287 256 I C -0.913 175.314 176.117 0.184 0.000 1.008 256 I CA -0.272 61.121 61.300 0.155 0.000 1.104 256 I CB 1.948 40.065 38.000 0.195 0.000 1.264 256 I HN 0.666 nan 8.210 nan 0.000 0.438 257 E N 5.434 125.674 120.200 0.067 0.000 2.224 257 E HA 0.375 4.718 4.350 -0.012 0.000 0.265 257 E C -0.975 175.466 176.600 -0.265 0.000 0.878 257 E CA -1.082 55.303 56.400 -0.025 0.000 0.759 257 E CB 1.737 31.441 29.700 0.006 0.000 1.164 257 E HN 0.505 nan 8.360 nan 0.000 0.414 258 Q N 3.731 123.122 119.800 -0.682 0.000 2.263 258 Q HA 0.068 4.401 4.340 -0.012 0.000 0.270 258 Q C 0.040 175.855 176.000 -0.308 0.000 1.104 258 Q CA 0.215 55.596 55.803 -0.702 0.000 0.909 258 Q CB 0.419 28.500 28.738 -1.096 0.000 1.214 258 Q HN 0.781 nan 8.270 nan 0.000 0.400 259 I N 2.898 123.342 120.570 -0.211 0.000 3.578 259 I HA 0.102 4.265 4.170 -0.012 0.000 0.295 259 I C 0.564 176.610 176.117 -0.117 0.000 1.280 259 I CA 0.467 61.687 61.300 -0.133 0.000 1.347 259 I CB 0.168 38.105 38.000 -0.105 0.000 1.051 259 I HN 0.708 nan 8.210 nan 0.000 0.460 260 E N -0.459 119.657 120.200 -0.141 0.000 2.429 260 E HA 0.618 4.960 4.350 -0.012 0.000 0.280 260 E C -1.519 175.014 176.600 -0.113 0.000 1.068 260 E CA -0.671 55.664 56.400 -0.107 0.000 0.837 260 E CB 1.886 31.534 29.700 -0.088 0.000 1.357 260 E HN 0.029 nan 8.360 nan 0.000 0.455 261 A N 0.400 123.174 122.820 -0.076 0.000 2.269 261 A HA 0.973 5.285 4.320 -0.012 0.000 0.319 261 A C 0.017 177.549 177.584 -0.086 0.000 1.110 261 A CA 0.307 52.306 52.037 -0.064 0.000 0.847 261 A CB 1.296 20.280 19.000 -0.027 0.000 1.161 261 A HN 0.726 nan 8.150 nan 0.000 0.497 262 G N -1.129 107.601 108.800 -0.118 0.000 2.339 262 G HA2 0.525 4.477 3.960 -0.012 0.000 0.302 262 G HA3 0.525 4.477 3.960 -0.012 0.000 0.302 262 G C -0.715 173.983 174.900 -0.337 0.000 1.425 262 G CA 0.093 45.088 45.100 -0.175 0.000 0.899 262 G HN 1.636 nan 8.290 nan 0.000 0.619 263 T N 0.049 114.343 114.554 -0.434 0.000 3.241 263 T HA 0.695 5.038 4.350 -0.012 0.000 0.387 263 T C -2.359 171.954 174.700 -0.646 0.000 1.451 263 T CA -1.286 60.238 62.100 -0.960 0.000 1.363 263 T CB 1.690 70.173 68.868 -0.642 0.000 1.074 263 T HN 0.546 nan 8.240 nan 0.000 0.598 264 P HA 0.437 nan 4.420 nan 0.000 0.278 264 P C 0.882 178.015 177.300 -0.279 0.000 1.258 264 P CA -0.159 62.654 63.100 -0.479 0.000 0.811 264 P CB 0.979 32.666 31.700 -0.023 0.000 1.063 265 G N 1.453 110.136 108.800 -0.194 0.000 2.608 265 G HA2 0.270 4.222 3.960 -0.012 0.000 0.212 265 G HA3 0.270 4.222 3.960 -0.012 0.000 0.212 265 G C -0.472 174.375 174.900 -0.088 0.000 1.572 265 G CA -0.474 44.551 45.100 -0.125 0.000 1.064 265 G HN 0.537 nan 8.290 nan 0.000 0.556 266 R N -1.156 119.292 120.500 -0.086 0.000 2.508 266 R HA 0.411 4.743 4.340 -0.012 0.000 0.283 266 R C -1.300 174.945 176.300 -0.093 0.000 1.120 266 R CA -0.429 55.627 56.100 -0.074 0.000 0.958 266 R CB 1.621 31.872 30.300 -0.082 0.000 1.215 266 R HN 0.305 nan 8.270 nan 0.000 0.427 267 L N 1.658 122.849 121.223 -0.053 0.000 2.323 267 L HA 0.613 4.946 4.340 -0.012 0.000 0.265 267 L C -0.471 176.384 176.870 -0.024 0.000 1.012 267 L CA -1.043 53.763 54.840 -0.058 0.000 0.820 267 L CB 2.314 44.374 42.059 0.003 0.000 1.334 267 L HN 0.367 nan 8.230 nan 0.000 0.427 268 K N 1.499 121.882 120.400 -0.028 0.000 2.394 268 K HA 0.566 4.879 4.320 -0.012 0.000 0.260 268 K C -1.549 175.084 176.600 0.055 0.000 0.967 268 K CA -0.487 55.792 56.287 -0.014 0.000 0.855 268 K CB 1.730 34.204 32.500 -0.043 0.000 1.101 268 K HN 0.379 nan 8.250 nan 0.000 0.433 269 V N 3.784 123.765 119.914 0.112 0.000 2.370 269 V HA 0.302 4.415 4.120 -0.012 0.000 0.279 269 V C -0.315 175.845 176.094 0.110 0.000 1.029 269 V CA -0.578 61.817 62.300 0.158 0.000 0.870 269 V CB 1.542 33.530 31.823 0.276 0.000 0.984 269 V HN 0.802 nan 8.190 nan 0.000 0.451 270 T N 3.989 118.600 114.554 0.095 0.000 2.779 270 T HA 0.792 5.135 4.350 -0.012 0.000 0.280 270 T C -0.134 174.635 174.700 0.115 0.000 0.987 270 T CA -0.421 61.731 62.100 0.086 0.000 0.966 270 T CB 1.669 70.578 68.868 0.068 0.000 0.933 270 T HN 0.926 nan 8.240 nan 0.000 0.442 271 A N 2.945 125.854 122.820 0.148 0.000 2.422 271 A HA 0.729 5.042 4.320 -0.012 0.000 0.302 271 A C -0.392 177.393 177.584 0.335 0.000 1.041 271 A CA -0.926 51.248 52.037 0.228 0.000 0.708 271 A CB 1.479 20.632 19.000 0.254 0.000 1.257 271 A HN 0.703 nan 8.150 nan 0.000 0.414 272 K N 0.964 121.504 120.400 0.234 0.000 2.098 272 K HA 0.503 4.816 4.320 -0.012 0.000 0.261 272 K C 0.437 176.971 176.600 -0.109 0.000 0.987 272 K CA -0.242 56.109 56.287 0.107 0.000 0.916 272 K CB 1.232 33.755 32.500 0.037 0.000 1.039 272 K HN 0.746 nan 8.250 nan 0.000 0.455 273 S N 0.657 116.111 115.700 -0.410 0.000 2.593 273 S HA 0.020 4.483 4.470 -0.012 0.000 0.269 273 S C 1.005 175.392 174.600 -0.354 0.000 1.334 273 S CA -0.212 57.526 58.200 -0.771 0.000 1.015 273 S CB 0.900 63.687 63.200 -0.689 0.000 0.912 273 S HN 0.658 nan 8.310 nan 0.000 0.541 274 T N 3.131 117.495 114.554 -0.316 0.000 2.915 274 T HA -0.055 4.288 4.350 -0.012 0.000 0.269 274 T C 1.092 175.725 174.700 -0.112 0.000 1.071 274 T CA 1.784 63.796 62.100 -0.147 0.000 1.132 274 T CB -0.387 68.424 68.868 -0.096 0.000 0.878 274 T HN 0.859 nan 8.240 nan 0.000 0.479 275 N N -0.027 118.591 118.700 -0.136 0.000 2.575 275 N HA 0.081 4.813 4.740 -0.012 0.000 0.258 275 N C 0.845 176.303 175.510 -0.086 0.000 1.019 275 N CA 0.229 53.226 53.050 -0.088 0.000 0.909 275 N CB -0.136 38.311 38.487 -0.067 0.000 1.728 275 N HN 0.278 nan 8.380 nan 0.000 0.604 276 S N -0.124 115.509 115.700 -0.112 0.000 2.617 276 S HA 0.201 4.663 4.470 -0.012 0.000 0.255 276 S C 0.882 175.434 174.600 -0.081 0.000 1.318 276 S CA -0.128 58.022 58.200 -0.084 0.000 0.978 276 S CB 1.050 64.205 63.200 -0.075 0.000 0.961 276 S HN 0.149 nan 8.310 nan 0.000 0.582 277 E N 0.081 120.254 120.200 -0.045 0.000 2.340 277 E HA 0.183 4.526 4.350 -0.012 0.000 0.194 277 E C 0.558 177.153 176.600 -0.009 0.000 0.996 277 E CA 0.138 56.522 56.400 -0.026 0.000 0.869 277 E CB -0.338 29.357 29.700 -0.009 0.000 0.835 277 E HN 0.759 nan 8.360 nan 0.000 0.493 278 E N 0.102 120.303 120.200 0.000 0.000 2.537 278 E HA -0.074 4.269 4.350 -0.012 0.000 0.269 278 E C -0.651 176.026 176.600 0.127 0.000 1.038 278 E CA 0.832 57.270 56.400 0.063 0.000 0.977 278 E CB 0.437 30.194 29.700 0.094 0.000 0.973 278 E HN -0.065 nan 8.360 nan 0.000 0.456 279 T N 3.433 118.091 114.554 0.173 0.000 2.881 279 T HA 0.472 4.815 4.350 -0.012 0.000 0.290 279 T C -0.699 174.111 174.700 0.183 0.000 1.000 279 T CA -0.611 61.605 62.100 0.193 0.000 0.978 279 T CB 0.469 69.400 68.868 0.106 0.000 0.997 279 T HN 0.450 nan 8.240 nan 0.000 0.443 280 I N 0.352 121.032 120.570 0.182 0.000 2.603 280 I HA 0.840 5.002 4.170 -0.012 0.000 0.300 280 I C -0.569 175.557 176.117 0.015 0.000 1.017 280 I CA -0.773 60.543 61.300 0.027 0.000 1.098 280 I CB 2.075 39.973 38.000 -0.169 0.000 1.279 280 I HN 0.402 nan 8.210 nan 0.000 0.437 281 E N 3.381 123.570 120.200 -0.019 0.000 2.224 281 E HA 0.459 4.802 4.350 -0.012 0.000 0.265 281 E C -1.494 175.053 176.600 -0.088 0.000 0.878 281 E CA -0.586 55.796 56.400 -0.030 0.000 0.759 281 E CB 1.753 31.435 29.700 -0.029 0.000 1.164 281 E HN 0.622 nan 8.360 nan 0.000 0.414 282 D N 1.663 121.991 120.400 -0.120 0.000 2.566 282 D HA 0.237 4.870 4.640 -0.012 0.000 0.254 282 D C -1.286 174.750 176.300 -0.439 0.000 1.090 282 D CA -0.562 53.244 54.000 -0.323 0.000 1.034 282 D CB 1.682 42.201 40.800 -0.469 0.000 1.434 282 D HN 0.485 nan 8.370 nan 0.000 0.509 283 E N 0.470 120.287 120.200 -0.637 0.000 2.210 283 E HA 0.556 4.899 4.350 -0.012 0.000 0.266 283 E C -1.286 174.852 176.600 -0.771 0.000 0.883 283 E CA -0.666 55.420 56.400 -0.523 0.000 0.761 283 E CB 1.376 30.920 29.700 -0.260 0.000 1.156 283 E HN 0.168 nan 8.360 nan 0.000 0.412 284 F N 1.282 121.199 119.950 -0.055 0.000 2.613 284 F HA 0.403 4.923 4.527 -0.013 0.000 0.342 284 F C 1.374 177.142 175.800 -0.053 0.000 1.066 284 F CA -1.049 56.918 58.000 -0.055 0.000 1.002 284 F CB 1.323 40.289 39.000 -0.056 0.000 1.319 284 F HN 0.425 nan 8.300 nan 0.000 0.495 285 N N -0.674 118.121 118.700 0.158 0.000 2.409 285 N HA 0.075 4.808 4.740 -0.012 0.000 0.174 285 N C -0.307 175.255 175.510 0.086 0.000 1.037 285 N CA 0.781 53.875 53.050 0.074 0.000 0.898 285 N CB 0.480 38.989 38.487 0.037 0.000 1.010 285 N HN 0.458 nan 8.380 nan 0.000 0.445 286 T N 0.540 115.147 114.554 0.088 0.000 2.933 286 T HA 0.408 4.751 4.350 -0.012 0.000 0.305 286 T C -0.823 173.864 174.700 -0.021 0.000 1.092 286 T CA -0.470 61.654 62.100 0.039 0.000 1.008 286 T CB 3.018 71.873 68.868 -0.023 0.000 1.102 286 T HN -0.353 nan 8.240 nan 0.000 0.469 287 V N 3.599 123.503 119.914 -0.017 0.000 2.378 287 V HA 0.503 4.615 4.120 -0.012 0.000 0.288 287 V C -0.614 175.422 176.094 -0.097 0.000 1.016 287 V CA -0.801 61.443 62.300 -0.093 0.000 0.840 287 V CB 1.453 33.257 31.823 -0.031 0.000 0.994 287 V HN 0.706 nan 8.190 nan 0.000 0.431 288 L N 6.806 127.930 121.223 -0.165 0.000 2.257 288 L HA 0.518 4.851 4.340 -0.012 0.000 0.290 288 L C -0.458 176.316 176.870 -0.160 0.000 1.044 288 L CA 0.190 54.933 54.840 -0.162 0.000 0.810 288 L CB 0.838 42.781 42.059 -0.194 0.000 1.193 288 L HN 0.537 nan 8.230 nan 0.000 0.425 289 L N 6.329 127.457 121.223 -0.158 0.000 2.270 289 L HA 0.557 4.890 4.340 -0.012 0.000 0.286 289 L C 0.178 176.934 176.870 -0.190 0.000 1.059 289 L CA -0.353 54.383 54.840 -0.173 0.000 0.839 289 L CB 0.973 42.900 42.059 -0.220 0.000 1.221 289 L HN 0.809 nan 8.230 nan 0.000 0.431 290 A N 4.287 127.018 122.820 -0.147 0.000 2.938 290 A HA 0.535 4.848 4.320 -0.012 0.000 0.344 290 A C 0.081 177.602 177.584 -0.106 0.000 1.142 290 A CA -0.361 51.597 52.037 -0.132 0.000 0.841 290 A CB 0.379 19.308 19.000 -0.118 0.000 1.083 290 A HN 0.488 nan 8.150 nan 0.000 0.479 291 V N -0.724 119.127 119.914 -0.104 0.000 2.647 291 V HA 0.710 4.823 4.120 -0.012 0.000 0.305 291 V C 0.384 176.448 176.094 -0.050 0.000 1.162 291 V CA -0.038 62.224 62.300 -0.064 0.000 1.248 291 V CB -0.737 31.057 31.823 -0.048 0.000 1.508 291 V HN 2.074 nan 8.190 nan 0.000 0.647 292 G N 1.537 110.301 108.800 -0.060 0.000 2.746 292 G HA2 -0.024 3.929 3.960 -0.012 0.000 0.685 292 G HA3 -0.024 3.929 3.960 -0.012 0.000 0.685 292 G C -0.666 174.224 174.900 -0.017 0.000 1.350 292 G CA -0.510 44.570 45.100 -0.033 0.000 0.837 292 G HN 0.978 nan 8.290 nan 0.000 0.564 293 R N 0.658 121.166 120.500 0.013 0.000 2.533 293 R HA 0.422 4.754 4.340 -0.012 0.000 0.288 293 R C -1.553 174.784 176.300 0.061 0.000 1.039 293 R CA -1.039 55.087 56.100 0.043 0.000 0.909 293 R CB 2.133 32.466 30.300 0.056 0.000 1.195 293 R HN 0.581 nan 8.270 nan 0.000 0.438 294 D N 1.640 122.085 120.400 0.074 0.000 2.210 294 D HA 0.161 4.793 4.640 -0.012 0.000 0.249 294 D C -0.032 176.320 176.300 0.088 0.000 1.062 294 D CA -0.266 53.780 54.000 0.077 0.000 0.891 294 D CB 1.480 42.329 40.800 0.081 0.000 1.186 294 D HN 0.262 nan 8.370 nan 0.000 0.432 295 S N 0.638 116.386 115.700 0.080 0.000 2.560 295 S HA 0.034 4.497 4.470 -0.012 0.000 0.284 295 S C 0.360 175.017 174.600 0.095 0.000 1.327 295 S CA -0.476 57.775 58.200 0.084 0.000 1.055 295 S CB 0.331 63.573 63.200 0.071 0.000 0.868 295 S HN 0.484 nan 8.310 nan 0.000 0.506 296 C N 3.644 123.007 119.300 0.104 0.000 2.615 296 C HA 0.288 4.741 4.460 -0.012 0.000 0.503 296 C C 1.886 176.937 174.990 0.101 0.000 1.039 296 C CA -0.575 58.514 59.018 0.119 0.000 1.226 296 C CB -2.324 25.495 27.740 0.132 0.000 1.447 296 C HN 1.052 nan 8.230 nan 0.000 0.572 297 T N -2.252 112.360 114.554 0.096 0.000 2.954 297 T HA 0.045 4.388 4.350 -0.012 0.000 0.252 297 T C 1.963 176.718 174.700 0.091 0.000 0.983 297 T CA -0.202 61.949 62.100 0.086 0.000 0.941 297 T CB 0.142 69.050 68.868 0.067 0.000 1.141 297 T HN 0.353 nan 8.240 nan 0.000 0.500 298 R N 2.938 123.492 120.500 0.090 0.000 2.113 298 R HA -0.048 4.284 4.340 -0.012 0.000 0.231 298 R C 2.160 178.520 176.300 0.100 0.000 1.129 298 R CA 2.184 58.334 56.100 0.082 0.000 0.915 298 R CB -1.865 28.480 30.300 0.075 0.000 0.837 298 R HN 0.643 nan 8.270 nan 0.000 0.430 299 T N -0.375 114.257 114.554 0.131 0.000 3.268 299 T HA 0.343 4.686 4.350 -0.012 0.000 0.244 299 T C 1.197 176.042 174.700 0.242 0.000 0.915 299 T CA -0.402 61.786 62.100 0.147 0.000 0.935 299 T CB -0.946 67.981 68.868 0.098 0.000 1.110 299 T HN 0.409 nan 8.240 nan 0.000 0.573 300 I N -2.865 117.821 120.570 0.194 0.000 3.927 300 I HA 0.563 4.726 4.170 -0.012 0.000 0.332 300 I C 1.116 177.358 176.117 0.208 0.000 1.485 300 I CA -0.841 60.567 61.300 0.179 0.000 1.131 300 I CB -0.533 37.519 38.000 0.087 0.000 1.092 300 I HN 0.329 nan 8.210 nan 0.000 0.410 301 G N 2.527 111.436 108.800 0.181 0.000 2.371 301 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.299 301 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.299 301 G C 0.521 175.537 174.900 0.193 0.000 1.014 301 G CA 0.574 45.778 45.100 0.172 0.000 1.097 301 G HN 0.538 nan 8.290 nan 0.000 0.512 302 L N -0.824 120.480 121.223 0.134 0.000 2.156 302 L HA -0.042 4.290 4.340 -0.012 0.000 0.208 302 L C 2.807 179.647 176.870 -0.051 0.000 1.095 302 L CA 1.778 56.634 54.840 0.026 0.000 0.770 302 L CB -0.307 41.765 42.059 0.021 0.000 0.914 302 L HN 0.495 nan 8.230 nan 0.000 0.439 303 E N -0.168 120.028 120.200 -0.007 0.000 2.065 303 E HA -0.295 4.048 4.350 -0.012 0.000 0.201 303 E C 1.981 178.560 176.600 -0.035 0.000 1.016 303 E CA 2.065 58.454 56.400 -0.018 0.000 0.818 303 E CB -1.180 28.522 29.700 0.004 0.000 0.749 303 E HN 0.475 nan 8.360 nan 0.000 0.453 304 T N -1.187 113.360 114.554 -0.011 0.000 3.052 304 T HA -0.106 4.236 4.350 -0.012 0.000 0.270 304 T C 1.411 176.073 174.700 -0.063 0.000 1.147 304 T CA 1.320 63.416 62.100 -0.007 0.000 1.089 304 T CB -0.389 68.510 68.868 0.051 0.000 0.875 304 T HN 0.205 nan 8.240 nan 0.000 0.541 305 V N -4.346 115.466 119.914 -0.170 0.000 3.382 305 V HA 0.679 4.791 4.120 -0.012 0.000 0.296 305 V C 1.399 177.357 176.094 -0.226 0.000 1.529 305 V CA -0.187 61.964 62.300 -0.248 0.000 1.048 305 V CB -0.621 30.845 31.823 -0.595 0.000 0.878 305 V HN 0.553 nan 8.190 nan 0.000 0.442 306 G N 1.401 110.102 108.800 -0.165 0.000 2.323 306 G HA2 -0.197 3.756 3.960 -0.012 0.000 0.292 306 G HA3 -0.197 3.756 3.960 -0.012 0.000 0.292 306 G C 0.033 174.840 174.900 -0.155 0.000 1.040 306 G CA 0.368 45.395 45.100 -0.122 0.000 0.942 306 G HN 0.855 nan 8.290 nan 0.000 0.506 307 V N 0.143 119.937 119.914 -0.200 0.000 2.508 307 V HA 0.197 4.310 4.120 -0.012 0.000 0.281 307 V C 1.094 177.124 176.094 -0.107 0.000 1.041 307 V CA 0.063 62.252 62.300 -0.186 0.000 1.016 307 V CB 1.202 32.892 31.823 -0.221 0.000 0.984 307 V HN 0.421 nan 8.190 nan 0.000 0.478 308 K N 5.363 125.708 120.400 -0.092 0.000 2.339 308 K HA 0.482 4.795 4.320 -0.012 0.000 0.286 308 K C -0.257 176.316 176.600 -0.045 0.000 1.050 308 K CA -0.057 56.194 56.287 -0.059 0.000 0.956 308 K CB 0.644 33.112 32.500 -0.054 0.000 0.990 308 K HN 0.728 nan 8.250 nan 0.000 0.475 309 I N -0.127 120.426 120.570 -0.028 0.000 2.646 309 I HA 0.360 4.523 4.170 -0.012 0.000 0.299 309 I C -0.299 175.814 176.117 -0.008 0.000 1.036 309 I CA -1.132 60.160 61.300 -0.013 0.000 1.074 309 I CB 1.736 39.737 38.000 0.002 0.000 1.258 309 I HN 0.378 nan 8.210 nan 0.000 0.430 310 N N 4.588 123.285 118.700 -0.005 0.000 2.417 310 N HA -0.060 4.673 4.740 -0.012 0.000 0.272 310 N C 0.758 176.271 175.510 0.005 0.000 1.304 310 N CA 0.537 53.586 53.050 -0.002 0.000 0.906 310 N CB 0.563 39.049 38.487 -0.001 0.000 1.135 310 N HN 0.672 nan 8.380 nan 0.000 0.483 311 E N 3.713 123.916 120.200 0.004 0.000 2.106 311 E HA -0.191 4.151 4.350 -0.012 0.000 0.192 311 E C 1.393 178.001 176.600 0.013 0.000 0.984 311 E CA 0.894 57.299 56.400 0.009 0.000 0.806 311 E CB -0.033 29.671 29.700 0.006 0.000 0.750 311 E HN 0.734 nan 8.360 nan 0.000 0.458 312 K N 0.574 120.980 120.400 0.010 0.000 2.002 312 K HA -0.131 4.182 4.320 -0.012 0.000 0.209 312 K C 2.169 178.780 176.600 0.018 0.000 1.048 312 K CA 2.121 58.416 56.287 0.013 0.000 0.930 312 K CB -0.130 32.375 32.500 0.009 0.000 0.714 312 K HN 0.230 nan 8.250 nan 0.000 0.438 313 T N -4.054 110.510 114.554 0.017 0.000 3.010 313 T HA 0.203 4.546 4.350 -0.012 0.000 0.252 313 T C 1.452 176.170 174.700 0.029 0.000 1.047 313 T CA 0.972 63.086 62.100 0.022 0.000 1.140 313 T CB 0.285 69.164 68.868 0.019 0.000 0.885 313 T HN 0.466 nan 8.240 nan 0.000 0.464 314 G N 1.157 109.974 108.800 0.027 0.000 2.184 314 G HA2 -0.132 3.820 3.960 -0.012 0.000 0.206 314 G HA3 -0.132 3.820 3.960 -0.012 0.000 0.206 314 G C -0.003 174.917 174.900 0.033 0.000 0.995 314 G CA -0.220 44.900 45.100 0.034 0.000 0.651 314 G HN 0.584 nan 8.290 nan 0.000 0.511 315 K N 0.412 120.827 120.400 0.025 0.000 2.154 315 K HA 0.560 4.872 4.320 -0.012 0.000 0.264 315 K C 0.558 177.165 176.600 0.012 0.000 1.008 315 K CA -0.489 55.811 56.287 0.022 0.000 0.937 315 K CB 1.168 33.677 32.500 0.015 0.000 1.002 315 K HN 0.302 nan 8.250 nan 0.000 0.469 316 I N 4.571 125.148 120.570 0.012 0.000 2.287 316 I HA 0.149 4.312 4.170 -0.012 0.000 0.290 316 I C -2.091 174.016 176.117 -0.015 0.000 1.069 316 I CA -2.219 59.080 61.300 -0.001 0.000 1.237 316 I CB 0.989 38.993 38.000 0.007 0.000 1.418 316 I HN 0.140 nan 8.210 nan 0.000 0.481 317 P HA 0.149 nan 4.420 nan 0.000 0.268 317 P C -0.618 176.656 177.300 -0.043 0.000 1.208 317 P CA -0.043 63.034 63.100 -0.038 0.000 0.777 317 P CB 1.075 32.752 31.700 -0.038 0.000 0.875 318 V N 0.713 120.598 119.914 -0.049 0.000 3.023 318 V HA 0.273 4.386 4.120 -0.012 0.000 0.294 318 V C -0.057 176.013 176.094 -0.040 0.000 1.324 318 V CA -0.516 61.760 62.300 -0.039 0.000 0.979 318 V CB 2.314 34.126 31.823 -0.018 0.000 1.093 318 V HN 0.758 nan 8.190 nan 0.000 0.434 319 T N 0.346 114.888 114.554 -0.019 0.000 2.802 319 T HA 0.114 4.457 4.350 -0.012 0.000 0.305 319 T C 1.039 175.738 174.700 -0.001 0.000 1.053 319 T CA 0.470 62.564 62.100 -0.010 0.000 1.058 319 T CB 0.638 69.510 68.868 0.008 0.000 0.988 319 T HN 0.928 nan 8.240 nan 0.000 0.539 320 D N -0.383 120.015 120.400 -0.003 0.000 2.411 320 D HA -0.130 4.503 4.640 -0.012 0.000 0.226 320 D C 0.945 177.281 176.300 0.059 0.000 0.988 320 D CA 0.787 54.794 54.000 0.012 0.000 0.938 320 D CB -0.274 40.536 40.800 0.016 0.000 0.883 320 D HN 0.856 nan 8.370 nan 0.000 0.525 321 E N -0.451 119.791 120.200 0.070 0.000 2.558 321 E HA 0.077 4.420 4.350 -0.012 0.000 0.205 321 E C -0.407 176.287 176.600 0.156 0.000 1.006 321 E CA -0.182 56.277 56.400 0.099 0.000 0.961 321 E CB 0.243 30.002 29.700 0.098 0.000 1.044 321 E HN 0.035 nan 8.360 nan 0.000 0.465 322 E N 0.359 120.647 120.200 0.148 0.000 2.971 322 E HA -0.260 4.083 4.350 -0.012 0.000 0.278 322 E C -0.240 176.551 176.600 0.318 0.000 1.009 322 E CA 0.651 57.164 56.400 0.187 0.000 0.862 322 E CB -1.194 28.613 29.700 0.177 0.000 1.436 322 E HN 0.297 nan 8.360 nan 0.000 0.434 323 Q N 0.946 120.884 119.800 0.230 0.000 2.256 323 Q HA 0.333 4.665 4.340 -0.012 0.000 0.254 323 Q C 0.412 176.340 176.000 -0.120 0.000 0.916 323 Q CA 0.175 55.961 55.803 -0.029 0.000 0.932 323 Q CB 0.854 29.558 28.738 -0.057 0.000 1.207 323 Q HN 0.290 nan 8.270 nan 0.000 0.426 324 T N 0.523 114.941 114.554 -0.226 0.000 2.754 324 T HA 0.033 4.376 4.350 -0.012 0.000 0.286 324 T C 1.350 175.933 174.700 -0.195 0.000 0.997 324 T CA -0.075 61.917 62.100 -0.180 0.000 0.982 324 T CB 0.422 69.173 68.868 -0.195 0.000 1.027 324 T HN 0.829 nan 8.240 nan 0.000 0.529 325 N N 0.111 118.720 118.700 -0.152 0.000 2.205 325 N HA -0.123 4.610 4.740 -0.012 0.000 0.186 325 N C 0.427 175.840 175.510 -0.161 0.000 1.015 325 N CA 0.953 53.924 53.050 -0.130 0.000 0.862 325 N CB -1.224 37.205 38.487 -0.097 0.000 0.986 325 N HN 0.453 nan 8.380 nan 0.000 0.429 326 V N 3.592 123.364 119.914 -0.237 0.000 2.387 326 V HA 0.118 4.231 4.120 -0.012 0.000 0.260 326 V C -1.110 174.759 176.094 -0.374 0.000 1.054 326 V CA -1.124 60.998 62.300 -0.297 0.000 0.967 326 V CB 0.899 32.456 31.823 -0.444 0.000 1.036 326 V HN 0.167 nan 8.190 nan 0.000 0.481 327 P HA -0.205 nan 4.420 nan 0.000 0.218 327 P C 1.035 178.234 177.300 -0.169 0.000 1.146 327 P CA 1.696 64.706 63.100 -0.151 0.000 0.820 327 P CB 0.007 31.717 31.700 0.016 0.000 0.778 328 Y N -1.941 118.263 120.300 -0.160 0.000 2.482 328 Y HA 0.432 4.975 4.550 -0.012 0.000 0.270 328 Y C 0.917 176.746 175.900 -0.118 0.000 1.152 328 Y CA -1.004 57.045 58.100 -0.086 0.000 1.292 328 Y CB -0.820 37.620 38.460 -0.033 0.000 1.070 328 Y HN -0.239 nan 8.280 nan 0.000 0.528 329 I N 1.364 121.507 120.570 -0.712 0.000 2.359 329 I HA 0.288 4.451 4.170 -0.012 0.000 0.294 329 I C -1.152 174.631 176.117 -0.556 0.000 0.987 329 I CA -0.816 60.192 61.300 -0.487 0.000 1.225 329 I CB 0.997 38.627 38.000 -0.618 0.000 1.366 329 I HN -0.037 nan 8.210 nan 0.000 0.466 330 Y N 3.951 124.261 120.300 0.017 0.000 2.562 330 Y HA 0.784 5.327 4.550 -0.012 0.000 0.343 330 Y C 0.101 176.028 175.900 0.046 0.000 1.025 330 Y CA -0.902 57.212 58.100 0.022 0.000 1.082 330 Y CB 2.023 40.504 38.460 0.034 0.000 1.264 330 Y HN 0.527 nan 8.280 nan 0.000 0.478 331 A N 2.615 125.556 122.820 0.201 0.000 2.414 331 A HA 0.868 5.180 4.320 -0.012 0.000 0.306 331 A C -1.711 175.954 177.584 0.135 0.000 1.054 331 A CA -0.617 51.502 52.037 0.136 0.000 0.724 331 A CB 1.140 20.187 19.000 0.079 0.000 1.267 331 A HN 0.533 nan 8.150 nan 0.000 0.418 332 I N 1.061 121.699 120.570 0.112 0.000 2.686 332 I HA 0.672 4.835 4.170 -0.012 0.000 0.295 332 I C 0.915 177.090 176.117 0.097 0.000 1.114 332 I CA 0.956 62.320 61.300 0.107 0.000 1.038 332 I CB 1.221 39.270 38.000 0.083 0.000 1.238 332 I HN 1.431 nan 8.210 nan 0.000 0.420 333 G N 6.232 115.101 108.800 0.115 0.000 2.509 333 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.256 333 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.256 333 G C 0.432 175.397 174.900 0.109 0.000 1.152 333 G CA 0.451 45.613 45.100 0.104 0.000 0.951 333 G HN 0.464 nan 8.290 nan 0.000 0.559 334 D N 0.930 121.387 120.400 0.094 0.000 2.149 334 D HA 0.004 4.636 4.640 -0.012 0.000 0.201 334 D C 2.580 178.932 176.300 0.085 0.000 0.972 334 D CA 1.501 55.559 54.000 0.098 0.000 0.835 334 D CB -0.297 40.564 40.800 0.102 0.000 0.966 334 D HN 0.702 nan 8.370 nan 0.000 0.476 335 I N -1.320 119.297 120.570 0.078 0.000 2.756 335 I HA -0.051 4.112 4.170 -0.012 0.000 0.262 335 I C 0.728 176.877 176.117 0.052 0.000 1.225 335 I CA 0.205 61.545 61.300 0.066 0.000 1.472 335 I CB -0.479 37.561 38.000 0.066 0.000 1.094 335 I HN -0.167 nan 8.210 nan 0.000 0.454 336 L N 1.970 123.225 121.223 0.053 0.000 2.473 336 L HA 0.140 4.472 4.340 -0.012 0.000 0.268 336 L C 0.637 177.511 176.870 0.007 0.000 1.215 336 L CA 0.352 55.207 54.840 0.025 0.000 0.823 336 L CB 0.301 42.373 42.059 0.021 0.000 1.099 336 L HN 0.311 nan 8.230 nan 0.000 0.483 337 E N 0.698 120.885 120.200 -0.021 0.000 2.216 337 E HA 0.260 4.602 4.350 -0.012 0.000 0.279 337 E C 0.463 177.032 176.600 -0.051 0.000 0.997 337 E CA -0.021 56.364 56.400 -0.025 0.000 0.817 337 E CB 1.211 30.896 29.700 -0.026 0.000 1.096 337 E HN 0.763 nan 8.360 nan 0.000 0.393 338 G N 3.982 112.762 108.800 -0.033 0.000 2.395 338 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.300 338 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.300 338 G C -0.186 174.676 174.900 -0.062 0.000 0.998 338 G CA 0.615 45.690 45.100 -0.041 0.000 1.046 338 G HN 0.337 nan 8.290 nan 0.000 0.513 339 K N -1.225 119.158 120.400 -0.028 0.000 2.331 339 K HA 0.698 5.011 4.320 -0.012 0.000 0.238 339 K C 0.333 176.988 176.600 0.092 0.000 1.058 339 K CA -1.183 55.115 56.287 0.019 0.000 0.871 339 K CB 0.946 33.458 32.500 0.020 0.000 1.292 339 K HN 0.106 nan 8.250 nan 0.000 0.470 340 L N 1.620 122.943 121.223 0.167 0.000 2.305 340 L HA 0.246 4.579 4.340 -0.012 0.000 0.281 340 L C 0.345 177.289 176.870 0.124 0.000 1.085 340 L CA 0.009 54.921 54.840 0.119 0.000 0.813 340 L CB 0.385 42.504 42.059 0.101 0.000 1.157 340 L HN 0.425 nan 8.230 nan 0.000 0.436 341 E N 5.445 125.713 120.200 0.114 0.000 2.028 341 E HA 0.398 4.741 4.350 -0.012 0.000 0.275 341 E C -1.043 175.622 176.600 0.108 0.000 1.171 341 E CA -0.047 56.430 56.400 0.128 0.000 1.186 341 E CB 0.055 29.855 29.700 0.166 0.000 1.256 341 E HN 0.410 nan 8.360 nan 0.000 0.474 342 L N 0.272 121.533 121.223 0.064 0.000 2.401 342 L HA 0.293 4.626 4.340 -0.012 0.000 0.266 342 L C 1.228 178.111 176.870 0.021 0.000 0.991 342 L CA -0.672 54.181 54.840 0.021 0.000 0.818 342 L CB 2.034 44.083 42.059 -0.017 0.000 1.321 342 L HN 0.111 nan 8.230 nan 0.000 0.413 343 T N 0.926 115.490 114.554 0.016 0.000 2.652 343 T HA -0.081 4.261 4.350 -0.012 0.000 0.267 343 T C -1.063 173.632 174.700 -0.007 0.000 1.039 343 T CA 1.798 63.904 62.100 0.010 0.000 1.153 343 T CB -0.615 68.259 68.868 0.010 0.000 0.863 343 T HN 0.488 nan 8.240 nan 0.000 0.428 344 P HA -0.010 nan 4.420 nan 0.000 0.218 344 P C 1.600 178.865 177.300 -0.058 0.000 1.148 344 P CA 0.487 63.566 63.100 -0.034 0.000 0.822 344 P CB -0.222 31.455 31.700 -0.039 0.000 0.784 345 V N 0.704 120.579 119.914 -0.065 0.000 2.220 345 V HA -0.316 3.796 4.120 -0.012 0.000 0.246 345 V C 2.523 178.570 176.094 -0.079 0.000 1.049 345 V CA 2.546 64.780 62.300 -0.111 0.000 1.003 345 V CB -1.778 30.005 31.823 -0.066 0.000 0.634 345 V HN 0.117 nan 8.190 nan 0.000 0.444 346 A N -0.175 122.637 122.820 -0.014 0.000 1.903 346 A HA -0.265 4.048 4.320 -0.012 0.000 0.219 346 A C 2.170 179.748 177.584 -0.011 0.000 1.191 346 A CA 2.497 54.540 52.037 0.010 0.000 0.638 346 A CB -0.746 18.269 19.000 0.025 0.000 0.823 346 A HN 0.539 nan 8.150 nan 0.000 0.451 347 I N -0.932 119.625 120.570 -0.021 0.000 2.118 347 I HA -0.354 3.809 4.170 -0.012 0.000 0.241 347 I C 2.830 178.929 176.117 -0.031 0.000 1.070 347 I CA 2.119 63.406 61.300 -0.022 0.000 1.327 347 I CB -0.451 37.539 38.000 -0.017 0.000 1.034 347 I HN 0.531 nan 8.210 nan 0.000 0.405 348 Q N 1.191 120.958 119.800 -0.056 0.000 2.030 348 Q HA -0.224 4.109 4.340 -0.012 0.000 0.204 348 Q C 2.164 178.122 176.000 -0.069 0.000 0.986 348 Q CA 2.489 58.248 55.803 -0.074 0.000 0.843 348 Q CB -0.392 28.274 28.738 -0.119 0.000 0.904 348 Q HN 0.475 nan 8.270 nan 0.000 0.420 349 A N 0.255 123.025 122.820 -0.082 0.000 1.852 349 A HA -0.201 4.111 4.320 -0.012 0.000 0.217 349 A C 2.384 179.966 177.584 -0.003 0.000 1.215 349 A CA 2.273 54.293 52.037 -0.028 0.000 0.641 349 A CB -1.926 17.099 19.000 0.042 0.000 0.838 349 A HN 0.637 nan 8.150 nan 0.000 0.450 350 G N -0.927 107.875 108.800 0.003 0.000 2.513 350 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.219 350 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.219 350 G C 1.769 176.668 174.900 -0.002 0.000 1.160 350 G CA 1.411 46.512 45.100 0.001 0.000 0.767 350 G HN 0.616 nan 8.290 nan 0.000 0.571 351 R N -0.108 120.390 120.500 -0.003 0.000 2.073 351 R HA 0.084 4.417 4.340 -0.012 0.000 0.234 351 R C 2.621 178.932 176.300 0.018 0.000 1.134 351 R CA 1.125 57.232 56.100 0.012 0.000 0.952 351 R CB -0.364 29.938 30.300 0.004 0.000 0.850 351 R HN 0.412 nan 8.270 nan 0.000 0.433 352 L N 0.895 122.115 121.223 -0.005 0.000 2.156 352 L HA -0.154 4.179 4.340 -0.012 0.000 0.208 352 L C 2.467 179.315 176.870 -0.036 0.000 1.095 352 L CA 0.365 55.198 54.840 -0.012 0.000 0.770 352 L CB -0.356 41.690 42.059 -0.022 0.000 0.914 352 L HN 0.290 nan 8.230 nan 0.000 0.439 353 L N 0.388 121.581 121.223 -0.051 0.000 2.046 353 L HA -0.146 4.187 4.340 -0.012 0.000 0.208 353 L C 2.589 179.370 176.870 -0.149 0.000 1.077 353 L CA 2.078 56.842 54.840 -0.126 0.000 0.747 353 L CB -0.688 41.285 42.059 -0.144 0.000 0.896 353 L HN 0.109 nan 8.230 nan 0.000 0.432 354 A N -1.116 121.678 122.820 -0.044 0.000 1.972 354 A HA -0.187 4.126 4.320 -0.012 0.000 0.219 354 A C 2.154 179.748 177.584 0.016 0.000 1.169 354 A CA 1.460 53.530 52.037 0.056 0.000 0.635 354 A CB -0.508 18.584 19.000 0.153 0.000 0.810 354 A HN 0.627 nan 8.150 nan 0.000 0.446 355 Q N -0.045 119.759 119.800 0.007 0.000 2.020 355 Q HA -0.164 4.169 4.340 -0.012 0.000 0.202 355 Q C 2.257 178.144 176.000 -0.190 0.000 0.982 355 Q CA 1.677 57.462 55.803 -0.029 0.000 0.838 355 Q CB -0.447 28.308 28.738 0.028 0.000 0.899 355 Q HN 0.712 nan 8.270 nan 0.000 0.423 356 R N 0.193 120.590 120.500 -0.173 0.000 2.082 356 R HA -0.094 4.239 4.340 -0.012 0.000 0.234 356 R C 2.596 178.703 176.300 -0.322 0.000 1.136 356 R CA 1.309 57.287 56.100 -0.203 0.000 0.935 356 R CB -0.564 29.636 30.300 -0.166 0.000 0.842 356 R HN 0.205 nan 8.270 nan 0.000 0.430 357 L N -0.949 120.000 121.223 -0.458 0.000 2.012 357 L HA -0.213 4.120 4.340 -0.012 0.000 0.210 357 L C 1.623 177.950 176.870 -0.906 0.000 1.073 357 L CA 1.582 55.953 54.840 -0.782 0.000 0.748 357 L CB -0.331 41.029 42.059 -1.165 0.000 0.891 357 L HN 0.298 nan 8.230 nan 0.000 0.431 358 Y N -2.036 118.021 120.300 -0.405 0.000 2.500 358 Y HA 0.292 4.835 4.550 -0.012 0.000 0.246 358 Y C 1.848 177.105 175.900 -1.073 0.000 1.146 358 Y CA 0.199 57.964 58.100 -0.557 0.000 1.230 358 Y CB 0.406 38.637 38.460 -0.381 0.000 1.214 358 Y HN -0.012 nan 8.280 nan 0.000 0.526 359 G N -1.165 107.038 108.800 -0.995 0.000 3.104 359 G HA2 0.357 4.310 3.960 -0.012 0.000 0.237 359 G HA3 0.357 4.310 3.960 -0.012 0.000 0.237 359 G C 1.181 175.913 174.900 -0.280 0.000 1.035 359 G CA 0.067 44.645 45.100 -0.870 0.000 0.844 359 G HN 0.361 nan 8.290 nan 0.000 0.531 360 G N 0.465 109.111 108.800 -0.256 0.000 2.249 360 G HA2 -0.218 3.735 3.960 -0.012 0.000 0.273 360 G HA3 -0.218 3.735 3.960 -0.012 0.000 0.273 360 G C 0.408 175.257 174.900 -0.085 0.000 1.036 360 G CA 0.726 45.742 45.100 -0.140 0.000 0.824 360 G HN 1.093 nan 8.290 nan 0.000 0.504 361 S N -0.727 114.921 115.700 -0.087 0.000 2.565 361 S HA 0.540 5.003 4.470 -0.012 0.000 0.276 361 S C 1.780 176.351 174.600 -0.048 0.000 1.326 361 S CA 0.787 58.962 58.200 -0.043 0.000 1.045 361 S CB 0.793 63.981 63.200 -0.020 0.000 0.918 361 S HN 1.024 nan 8.310 nan 0.000 0.505 362 T N 1.445 115.981 114.554 -0.029 0.000 3.107 362 T HA 0.163 4.506 4.350 -0.012 0.000 0.249 362 T C 0.432 175.124 174.700 -0.015 0.000 1.096 362 T CA -0.182 61.904 62.100 -0.023 0.000 1.012 362 T CB -0.335 68.524 68.868 -0.015 0.000 0.977 362 T HN 0.359 nan 8.240 nan 0.000 0.527 363 V N 2.751 122.657 119.914 -0.013 0.000 2.434 363 V HA 0.149 4.262 4.120 -0.012 0.000 0.281 363 V C 0.634 176.726 176.094 -0.005 0.000 1.005 363 V CA -0.104 62.192 62.300 -0.007 0.000 1.089 363 V CB -0.400 31.419 31.823 -0.007 0.000 0.978 363 V HN 0.405 nan 8.190 nan 0.000 0.474 364 K N 3.053 123.459 120.400 0.009 0.000 2.318 364 K HA 0.397 4.710 4.320 -0.012 0.000 0.243 364 K C -0.060 176.557 176.600 0.028 0.000 1.047 364 K CA -0.439 55.866 56.287 0.030 0.000 0.937 364 K CB 0.661 33.191 32.500 0.050 0.000 1.225 364 K HN 0.700 nan 8.250 nan 0.000 0.506 365 C N 1.493 120.835 119.300 0.070 0.000 2.285 365 C HA 0.220 4.672 4.460 -0.012 0.000 0.335 365 C C -0.673 174.333 174.990 0.026 0.000 1.267 365 C CA -0.658 58.358 59.018 -0.003 0.000 1.762 365 C CB -0.282 27.453 27.740 -0.008 0.000 2.365 365 C HN 0.592 nan 8.230 nan 0.000 0.527 366 D N 3.750 124.108 120.400 -0.070 0.000 2.365 366 D HA 0.181 4.814 4.640 -0.012 0.000 0.237 366 D C -0.052 176.208 176.300 -0.066 0.000 1.190 366 D CA 0.047 54.046 54.000 -0.003 0.000 0.867 366 D CB 0.403 41.193 40.800 -0.015 0.000 1.050 366 D HN 0.690 nan 8.370 nan 0.000 0.491 367 Y N 1.147 121.447 120.300 0.000 0.000 2.466 367 Y HA 0.115 4.657 4.550 -0.012 0.000 0.272 367 Y C 0.398 176.298 175.900 0.001 0.000 1.169 367 Y CA -0.290 57.810 58.100 0.000 0.000 1.285 367 Y CB 0.430 38.892 38.460 0.004 0.000 1.078 367 Y HN 0.219 nan 8.280 nan 0.000 0.523 368 D N 1.166 121.639 120.400 0.122 0.000 2.277 368 D HA 0.097 4.730 4.640 -0.012 0.000 0.249 368 D C -0.087 176.238 176.300 0.041 0.000 1.134 368 D CA 0.117 54.166 54.000 0.081 0.000 0.863 368 D CB 0.304 41.147 40.800 0.072 0.000 1.143 368 D HN 0.187 nan 8.370 nan 0.000 0.458 369 N N 1.077 119.801 118.700 0.041 0.000 2.756 369 N HA -0.153 4.580 4.740 -0.012 0.000 0.248 369 N C -0.676 174.824 175.510 -0.016 0.000 1.062 369 N CA 0.205 53.264 53.050 0.016 0.000 0.696 369 N CB -1.207 37.287 38.487 0.011 0.000 0.946 369 N HN 0.150 nan 8.380 nan 0.000 0.548 370 V N 2.027 121.935 119.914 -0.010 0.000 2.470 370 V HA 0.208 4.321 4.120 -0.012 0.000 0.276 370 V C -1.169 174.898 176.094 -0.046 0.000 1.040 370 V CA -0.829 61.449 62.300 -0.037 0.000 1.008 370 V CB 1.016 32.819 31.823 -0.033 0.000 0.990 370 V HN 0.150 nan 8.190 nan 0.000 0.477 371 P HA 0.242 nan 4.420 nan 0.000 0.275 371 P C -0.426 176.820 177.300 -0.090 0.000 1.228 371 P CA 0.019 63.063 63.100 -0.093 0.000 0.786 371 P CB 1.262 32.891 31.700 -0.119 0.000 0.927 372 T N 0.489 114.976 114.554 -0.112 0.000 2.896 372 T HA 0.552 4.894 4.350 -0.012 0.000 0.297 372 T C -1.243 173.290 174.700 -0.278 0.000 1.108 372 T CA -0.295 61.718 62.100 -0.144 0.000 1.004 372 T CB 1.093 69.930 68.868 -0.051 0.000 1.159 372 T HN 0.321 nan 8.240 nan 0.000 0.499 373 T N 2.564 116.884 114.554 -0.391 0.000 2.937 373 T HA 0.478 4.821 4.350 -0.012 0.000 0.297 373 T C -0.686 173.531 174.700 -0.806 0.000 0.991 373 T CA -0.460 61.246 62.100 -0.658 0.000 0.990 373 T CB 1.346 69.734 68.868 -0.800 0.000 0.991 373 T HN 0.506 nan 8.240 nan 0.000 0.440 374 V N 4.122 123.617 119.914 -0.697 0.000 2.432 374 V HA 0.291 4.404 4.120 -0.012 0.000 0.271 374 V C -0.104 175.722 176.094 -0.446 0.000 1.046 374 V CA -0.284 61.739 62.300 -0.461 0.000 0.945 374 V CB 0.179 31.790 31.823 -0.353 0.000 0.992 374 V HN 0.895 nan 8.190 nan 0.000 0.471 375 F N 2.980 122.879 119.950 -0.085 0.000 2.954 375 F HA 0.161 4.682 4.527 -0.010 0.000 0.300 375 F C 1.545 177.181 175.800 -0.274 0.000 1.206 375 F CA -0.575 57.295 58.000 -0.217 0.000 1.345 375 F CB -0.294 38.521 39.000 -0.308 0.000 1.206 375 F HN 0.552 nan 8.300 nan 0.000 0.537 376 T N -1.861 112.712 114.554 0.030 0.000 2.795 376 T HA 0.022 4.365 4.350 -0.012 0.000 0.314 376 T C -1.480 173.298 174.700 0.130 0.000 1.069 376 T CA -1.314 60.841 62.100 0.092 0.000 1.071 376 T CB 0.673 69.614 68.868 0.122 0.000 0.988 376 T HN -0.021 nan 8.240 nan 0.000 0.543 377 P HA -0.113 nan 4.420 nan 0.000 0.216 377 P C 0.514 177.960 177.300 0.243 0.000 1.167 377 P CA 0.702 63.983 63.100 0.302 0.000 0.933 377 P CB -0.097 31.780 31.700 0.295 0.000 0.793 378 L N 0.738 121.992 121.223 0.053 0.000 2.325 378 L HA 0.103 4.436 4.340 -0.012 0.000 0.284 378 L C 0.269 177.177 176.870 0.063 0.000 1.089 378 L CA -0.086 54.690 54.840 -0.108 0.000 0.836 378 L CB -0.653 41.007 42.059 -0.664 0.000 1.184 378 L HN -0.022 nan 8.230 nan 0.000 0.444 379 E N 3.850 124.150 120.200 0.166 0.000 2.398 379 E HA 0.012 4.355 4.350 -0.012 0.000 0.263 379 E C -1.337 175.362 176.600 0.165 0.000 1.046 379 E CA 0.106 56.597 56.400 0.151 0.000 0.908 379 E CB 0.695 30.524 29.700 0.215 0.000 0.963 379 E HN 0.456 nan 8.360 nan 0.000 0.431 380 Y N 1.213 121.459 120.300 -0.091 0.000 2.332 380 Y HA 0.486 5.029 4.550 -0.012 0.000 0.326 380 Y C -0.432 175.392 175.900 -0.127 0.000 0.978 380 Y CA -1.100 56.959 58.100 -0.068 0.000 1.205 380 Y CB 1.134 39.545 38.460 -0.082 0.000 1.131 380 Y HN 0.489 nan 8.280 nan 0.000 0.462 381 G N 3.389 112.170 108.800 -0.031 0.000 2.432 381 G HA2 0.678 4.631 3.960 -0.012 0.000 0.331 381 G HA3 0.678 4.631 3.960 -0.012 0.000 0.331 381 G C -1.277 173.563 174.900 -0.100 0.000 1.170 381 G CA -0.364 44.618 45.100 -0.195 0.000 0.943 381 G HN 1.270 nan 8.290 nan 0.000 0.483 382 C N -1.305 117.894 119.300 -0.168 0.000 3.275 382 C HA 0.811 5.264 4.460 -0.012 0.000 0.345 382 C C -0.855 174.076 174.990 -0.098 0.000 1.257 382 C CA -1.304 57.663 59.018 -0.086 0.000 1.203 382 C CB 0.986 28.604 27.740 -0.204 0.000 1.492 382 C HN 1.547 nan 8.230 nan 0.000 0.484 383 C N 2.466 121.717 119.300 -0.081 0.000 3.113 383 C HA 0.871 5.324 4.460 -0.012 0.000 0.376 383 C C 0.630 175.611 174.990 -0.015 0.000 1.077 383 C CA 1.768 60.746 59.018 -0.066 0.000 1.253 383 C CB 0.821 28.481 27.740 -0.133 0.000 1.637 383 C HN 3.350 nan 8.230 nan 0.000 0.535 384 G N 3.976 112.786 108.800 0.017 0.000 2.484 384 G HA2 -0.051 3.901 3.960 -0.012 0.000 0.225 384 G HA3 -0.051 3.901 3.960 -0.012 0.000 0.225 384 G C -1.051 173.921 174.900 0.120 0.000 1.250 384 G CA -0.189 44.954 45.100 0.072 0.000 0.926 384 G HN 1.232 nan 8.290 nan 0.000 0.581 385 L N 1.423 122.751 121.223 0.175 0.000 2.375 385 L HA 0.556 4.889 4.340 -0.012 0.000 0.271 385 L C 1.568 178.629 176.870 0.318 0.000 1.107 385 L CA -0.022 54.946 54.840 0.214 0.000 0.806 385 L CB 1.566 43.758 42.059 0.221 0.000 1.146 385 L HN 0.999 nan 8.230 nan 0.000 0.447 386 S N 0.384 116.262 115.700 0.297 0.000 2.617 386 S HA 0.091 4.554 4.470 -0.012 0.000 0.259 386 S C 0.832 175.530 174.600 0.164 0.000 1.301 386 S CA -0.428 57.954 58.200 0.303 0.000 0.984 386 S CB 1.110 64.456 63.200 0.242 0.000 0.954 386 S HN 0.746 nan 8.310 nan 0.000 0.572 387 E N 0.872 121.101 120.200 0.048 0.000 2.028 387 E HA -0.194 4.149 4.350 -0.012 0.000 0.191 387 E C 2.179 178.809 176.600 0.050 0.000 0.988 387 E CA 1.386 57.801 56.400 0.025 0.000 0.799 387 E CB -0.213 29.461 29.700 -0.043 0.000 0.755 387 E HN 0.839 nan 8.360 nan 0.000 0.447 388 E N 1.191 121.417 120.200 0.043 0.000 2.070 388 E HA -0.265 4.078 4.350 -0.012 0.000 0.197 388 E C 1.851 178.490 176.600 0.065 0.000 1.004 388 E CA 1.269 57.696 56.400 0.045 0.000 0.805 388 E CB -0.476 29.246 29.700 0.036 0.000 0.744 388 E HN 0.175 nan 8.360 nan 0.000 0.451 389 K N 0.493 120.943 120.400 0.084 0.000 2.211 389 K HA 0.019 4.332 4.320 -0.012 0.000 0.203 389 K C 2.132 178.813 176.600 0.135 0.000 1.050 389 K CA 1.027 57.369 56.287 0.093 0.000 0.945 389 K CB -0.066 32.492 32.500 0.097 0.000 0.732 389 K HN 0.246 nan 8.250 nan 0.000 0.451 390 A N 0.628 123.555 122.820 0.178 0.000 1.975 390 A HA -0.021 4.292 4.320 -0.012 0.000 0.215 390 A C 2.238 179.975 177.584 0.256 0.000 1.170 390 A CA 0.542 52.752 52.037 0.288 0.000 0.656 390 A CB -0.188 18.951 19.000 0.232 0.000 0.821 390 A HN 0.011 nan 8.150 nan 0.000 0.449 391 V N 0.206 120.206 119.914 0.143 0.000 2.223 391 V HA -0.300 3.812 4.120 -0.012 0.000 0.244 391 V C 2.536 178.681 176.094 0.085 0.000 1.045 391 V CA 2.445 64.806 62.300 0.101 0.000 1.000 391 V CB -0.682 31.174 31.823 0.056 0.000 0.635 391 V HN 0.802 nan 8.190 nan 0.000 0.445 392 E N 0.272 120.507 120.200 0.058 0.000 2.048 392 E HA -0.357 3.986 4.350 -0.012 0.000 0.202 392 E C 2.320 178.914 176.600 -0.011 0.000 1.021 392 E CA 2.395 58.809 56.400 0.023 0.000 0.825 392 E CB -0.259 29.451 29.700 0.017 0.000 0.756 392 E HN 0.530 nan 8.360 nan 0.000 0.454 393 K N -0.995 119.391 120.400 -0.023 0.000 2.097 393 K HA -0.131 4.182 4.320 -0.012 0.000 0.206 393 K C 1.462 177.834 176.600 -0.381 0.000 1.049 393 K CA 1.581 57.738 56.287 -0.215 0.000 0.933 393 K CB -0.073 32.261 32.500 -0.277 0.000 0.717 393 K HN 0.172 nan 8.250 nan 0.000 0.442 394 F N -0.102 119.863 119.950 0.025 0.000 2.682 394 F HA 0.307 4.827 4.527 -0.012 0.000 0.308 394 F C 0.321 176.132 175.800 0.018 0.000 1.093 394 F CA 0.239 58.253 58.000 0.024 0.000 1.244 394 F CB 1.547 40.566 39.000 0.031 0.000 1.052 394 F HN 0.163 nan 8.300 nan 0.000 0.573 395 G N 1.540 110.422 108.800 0.137 0.000 3.307 395 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.686 395 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.686 395 G C 0.472 175.422 174.900 0.084 0.000 0.983 395 G CA -0.209 44.943 45.100 0.087 0.000 0.804 395 G HN 0.107 nan 8.290 nan 0.000 0.531 396 E N 0.895 121.127 120.200 0.052 0.000 2.103 396 E HA -0.274 4.068 4.350 -0.012 0.000 0.229 396 E C 2.103 178.720 176.600 0.029 0.000 1.061 396 E CA 1.986 58.407 56.400 0.036 0.000 0.916 396 E CB -0.009 29.702 29.700 0.019 0.000 0.806 396 E HN 0.855 nan 8.360 nan 0.000 0.489 397 E N 0.591 120.803 120.200 0.021 0.000 2.485 397 E HA -0.090 4.253 4.350 -0.012 0.000 0.194 397 E C 0.654 177.266 176.600 0.019 0.000 1.098 397 E CA 0.240 56.647 56.400 0.010 0.000 0.878 397 E CB -0.332 29.369 29.700 0.002 0.000 0.939 397 E HN 0.141 nan 8.360 nan 0.000 0.503 398 N N 0.478 119.203 118.700 0.042 0.000 2.412 398 N HA 0.061 4.794 4.740 -0.012 0.000 0.184 398 N C 0.025 175.554 175.510 0.032 0.000 1.101 398 N CA 0.164 53.244 53.050 0.050 0.000 0.881 398 N CB 0.382 38.925 38.487 0.093 0.000 0.969 398 N HN 0.208 nan 8.380 nan 0.000 0.459 399 I N 1.143 121.730 120.570 0.028 0.000 2.353 399 I HA 0.222 4.385 4.170 -0.012 0.000 0.293 399 I C 0.254 176.358 176.117 -0.021 0.000 0.992 399 I CA -0.659 60.647 61.300 0.011 0.000 1.268 399 I CB 1.255 39.275 38.000 0.033 0.000 1.387 399 I HN -0.100 nan 8.210 nan 0.000 0.478 400 E N 5.151 125.337 120.200 -0.023 0.000 2.187 400 E HA 0.537 4.880 4.350 -0.012 0.000 0.268 400 E C -1.502 175.055 176.600 -0.072 0.000 0.896 400 E CA -0.497 55.851 56.400 -0.086 0.000 0.766 400 E CB 1.769 31.423 29.700 -0.078 0.000 1.142 400 E HN 0.280 nan 8.360 nan 0.000 0.408 401 V N 5.729 125.532 119.914 -0.185 0.000 2.350 401 V HA 0.324 4.437 4.120 -0.012 0.000 0.285 401 V C -1.057 174.895 176.094 -0.237 0.000 1.014 401 V CA -0.718 61.503 62.300 -0.131 0.000 0.831 401 V CB 0.399 32.123 31.823 -0.166 0.000 1.000 401 V HN 0.612 nan 8.190 nan 0.000 0.433 402 Y N 4.945 125.210 120.300 -0.059 0.000 2.327 402 Y HA 0.628 5.171 4.550 -0.012 0.000 0.336 402 Y C 0.610 176.489 175.900 -0.035 0.000 1.035 402 Y CA -0.413 57.666 58.100 -0.034 0.000 1.165 402 Y CB 0.765 39.204 38.460 -0.035 0.000 1.181 402 Y HN 0.849 nan 8.280 nan 0.000 0.494 403 H N -0.801 118.195 119.070 -0.123 0.000 3.008 403 H HA 0.846 5.395 4.556 -0.012 0.000 0.354 403 H C -1.354 173.721 175.328 -0.422 0.000 1.252 403 H CA -1.120 54.709 56.048 -0.365 0.000 1.117 403 H CB 2.221 31.778 29.762 -0.341 0.000 1.857 403 H HN 0.530 nan 8.280 nan 0.000 0.547 404 S N 1.552 116.735 115.700 -0.861 0.000 2.565 404 S HA 0.353 4.816 4.470 -0.012 0.000 0.274 404 S C -1.752 172.459 174.600 -0.649 0.000 1.144 404 S CA -0.876 56.918 58.200 -0.676 0.000 0.849 404 S CB 0.747 63.752 63.200 -0.326 0.000 1.103 404 S HN 0.484 nan 8.310 nan 0.000 0.455 405 F N 2.953 122.783 119.950 -0.200 0.000 2.378 405 F HA 0.696 5.216 4.527 -0.012 0.000 0.319 405 F C 0.383 176.212 175.800 0.048 0.000 1.155 405 F CA -0.071 57.880 58.000 -0.081 0.000 1.157 405 F CB 0.895 39.859 39.000 -0.060 0.000 1.252 405 F HN 0.638 nan 8.300 nan 0.000 0.550 406 F N -0.728 119.316 119.950 0.157 0.000 2.686 406 F HA 0.544 5.064 4.527 -0.013 0.000 0.311 406 F C -2.042 173.856 175.800 0.164 0.000 1.128 406 F CA -1.637 56.419 58.000 0.093 0.000 0.946 406 F CB 1.040 40.031 39.000 -0.016 0.000 1.336 406 F HN 0.356 nan 8.300 nan 0.000 0.457 407 W N 3.985 125.348 121.300 0.105 0.000 2.393 407 W HA 0.662 5.315 4.660 -0.012 0.000 0.315 407 W C -2.950 173.513 176.519 -0.093 0.000 1.009 407 W CA -3.349 53.968 57.345 -0.047 0.000 1.313 407 W CB 1.264 30.743 29.460 0.033 0.000 1.269 407 W HN 0.328 nan 8.180 nan 0.000 0.420 408 P HA -0.084 nan 4.420 nan 0.000 0.264 408 P C 1.082 178.099 177.300 -0.472 0.000 1.193 408 P CA -0.015 62.822 63.100 -0.439 0.000 0.763 408 P CB 0.751 31.877 31.700 -0.958 0.000 0.810 409 L N 4.275 125.320 121.223 -0.296 0.000 2.089 409 L HA -0.243 4.090 4.340 -0.012 0.000 0.213 409 L C 1.670 178.427 176.870 -0.188 0.000 1.079 409 L CA 2.030 56.706 54.840 -0.273 0.000 0.758 409 L CB -0.879 41.077 42.059 -0.172 0.000 0.891 409 L HN 0.301 nan 8.230 nan 0.000 0.433 410 E N -1.358 118.793 120.200 -0.082 0.000 2.331 410 E HA -0.222 4.121 4.350 -0.012 0.000 0.199 410 E C 1.444 178.294 176.600 0.418 0.000 1.008 410 E CA 1.267 57.770 56.400 0.171 0.000 0.843 410 E CB -0.242 29.567 29.700 0.181 0.000 0.761 410 E HN 0.626 nan 8.360 nan 0.000 0.507 411 W N -0.524 120.708 121.300 -0.112 0.000 3.013 411 W HA 0.155 4.808 4.660 -0.012 0.000 0.280 411 W C 2.083 178.473 176.519 -0.214 0.000 1.249 411 W CA 0.779 58.092 57.345 -0.053 0.000 1.577 411 W CB -1.074 28.446 29.460 0.100 0.000 1.057 411 W HN 0.123 nan 8.180 nan 0.000 0.613 412 T N -1.700 112.589 114.554 -0.442 0.000 2.684 412 T HA -0.203 4.140 4.350 -0.012 0.000 0.267 412 T C 1.852 176.455 174.700 -0.161 0.000 1.036 412 T CA 1.942 63.652 62.100 -0.649 0.000 1.148 412 T CB -0.913 67.506 68.868 -0.748 0.000 0.863 412 T HN -0.096 nan 8.240 nan 0.000 0.436 413 V N 3.011 122.832 119.914 -0.154 0.000 2.358 413 V HA -0.020 4.093 4.120 -0.012 0.000 0.246 413 V C -0.196 175.827 176.094 -0.117 0.000 1.047 413 V CA 1.710 63.865 62.300 -0.241 0.000 1.035 413 V CB -1.355 30.048 31.823 -0.700 0.000 0.658 413 V HN 0.441 nan 8.190 nan 0.000 0.452 414 P HA -0.052 nan 4.420 nan 0.000 0.225 414 P C 0.670 178.046 177.300 0.126 0.000 1.148 414 P CA 1.213 64.376 63.100 0.105 0.000 0.779 414 P CB -0.050 31.758 31.700 0.180 0.000 0.780 415 S N -0.397 115.415 115.700 0.186 0.000 3.791 415 S HA -0.163 4.299 4.470 -0.012 0.000 0.393 415 S C -0.052 174.727 174.600 0.299 0.000 0.936 415 S CA 0.363 58.732 58.200 0.282 0.000 1.234 415 S CB -1.694 61.608 63.200 0.169 0.000 0.891 415 S HN 0.493 nan 8.310 nan 0.000 0.519 416 R N 0.372 121.125 120.500 0.422 0.000 2.707 416 R HA 0.697 5.029 4.340 -0.012 0.000 0.272 416 R C -0.641 175.933 176.300 0.458 0.000 1.011 416 R CA -0.454 55.822 56.100 0.294 0.000 0.893 416 R CB 0.556 30.927 30.300 0.118 0.000 1.233 416 R HN 0.054 nan 8.270 nan 0.000 0.464 417 D N 0.165 120.714 120.400 0.248 0.000 2.800 417 D HA -0.182 4.451 4.640 -0.012 0.000 0.232 417 D C -0.716 175.768 176.300 0.305 0.000 1.137 417 D CA 1.053 55.230 54.000 0.294 0.000 0.718 417 D CB -0.842 40.097 40.800 0.231 0.000 1.084 417 D HN 0.683 nan 8.370 nan 0.000 0.432 418 N N 1.326 119.876 118.700 -0.250 0.000 2.441 418 N HA -0.001 4.732 4.740 -0.012 0.000 0.251 418 N C 0.473 175.715 175.510 -0.448 0.000 1.242 418 N CA 0.354 52.828 53.050 -0.961 0.000 0.898 418 N CB 0.311 37.963 38.487 -1.391 0.000 1.100 418 N HN 0.063 nan 8.380 nan 0.000 0.443 419 N N 0.801 119.257 118.700 -0.407 0.000 2.740 419 N HA -0.179 4.554 4.740 -0.012 0.000 0.248 419 N C -0.321 174.959 175.510 -0.383 0.000 1.062 419 N CA 0.568 53.365 53.050 -0.422 0.000 0.704 419 N CB -0.365 37.778 38.487 -0.574 0.000 0.968 419 N HN 0.664 nan 8.380 nan 0.000 0.547 420 K N -1.237 119.114 120.400 -0.082 0.000 2.367 420 K HA 0.217 4.530 4.320 -0.012 0.000 0.198 420 K C 0.686 177.346 176.600 0.100 0.000 1.132 420 K CA 0.276 56.601 56.287 0.063 0.000 0.941 420 K CB 0.213 32.856 32.500 0.238 0.000 1.052 420 K HN 0.221 nan 8.250 nan 0.000 0.507 421 C N 2.166 121.405 119.300 -0.102 0.000 2.644 421 C HA 0.300 4.753 4.460 -0.012 0.000 0.417 421 C C 0.127 174.854 174.990 -0.439 0.000 1.304 421 C CA -0.417 58.289 59.018 -0.520 0.000 2.035 421 C CB -1.279 25.654 27.740 -1.345 0.000 2.673 421 C HN 0.409 nan 8.230 nan 0.000 0.602 422 Y N 1.240 121.316 120.300 -0.372 0.000 2.441 422 Y HA 0.600 5.143 4.550 -0.012 0.000 0.334 422 Y C -0.436 175.474 175.900 0.016 0.000 1.061 422 Y CA -0.351 57.636 58.100 -0.188 0.000 1.032 422 Y CB 0.826 39.125 38.460 -0.269 0.000 1.266 422 Y HN 0.850 nan 8.280 nan 0.000 0.441 423 A N 5.404 127.928 122.820 -0.492 0.000 2.380 423 A HA 0.914 5.226 4.320 -0.012 0.000 0.315 423 A C -1.601 175.490 177.584 -0.823 0.000 1.101 423 A CA -0.845 50.852 52.037 -0.566 0.000 0.771 423 A CB 1.611 19.962 19.000 -1.082 0.000 1.287 423 A HN 0.758 nan 8.150 nan 0.000 0.436 424 K N -0.505 119.633 120.400 -0.437 0.000 2.557 424 K HA 0.662 4.975 4.320 -0.012 0.000 0.261 424 K C -1.178 175.433 176.600 0.018 0.000 0.932 424 K CA -0.768 55.395 56.287 -0.206 0.000 0.829 424 K CB 1.641 34.115 32.500 -0.043 0.000 1.358 424 K HN 1.026 nan 8.250 nan 0.000 0.430 425 V N -0.131 119.828 119.914 0.076 0.000 2.667 425 V HA 0.670 4.783 4.120 -0.012 0.000 0.308 425 V C -0.376 175.827 176.094 0.182 0.000 1.048 425 V CA -0.921 61.478 62.300 0.165 0.000 0.928 425 V CB 1.242 33.165 31.823 0.165 0.000 1.004 425 V HN 0.810 nan 8.190 nan 0.000 0.444 426 I N 2.878 123.563 120.570 0.192 0.000 2.362 426 I HA 0.514 4.677 4.170 -0.012 0.000 0.289 426 I C -0.413 175.768 176.117 0.108 0.000 0.994 426 I CA 0.001 61.387 61.300 0.144 0.000 1.158 426 I CB 1.371 39.464 38.000 0.155 0.000 1.315 426 I HN 0.686 nan 8.210 nan 0.000 0.451 427 C N 4.758 124.115 119.300 0.095 0.000 2.456 427 C HA 0.331 4.783 4.460 -0.012 0.000 0.325 427 C C 0.334 175.304 174.990 -0.035 0.000 1.217 427 C CA -0.872 58.178 59.018 0.054 0.000 1.687 427 C CB 1.189 29.023 27.740 0.158 0.000 2.270 427 C HN 0.729 nan 8.230 nan 0.000 0.499 428 N N 2.100 120.723 118.700 -0.128 0.000 2.485 428 N HA 0.265 4.998 4.740 -0.012 0.000 0.243 428 N C 0.785 176.235 175.510 -0.099 0.000 0.987 428 N CA -0.489 52.428 53.050 -0.223 0.000 0.940 428 N CB 0.568 38.739 38.487 -0.527 0.000 1.122 428 N HN 0.633 nan 8.380 nan 0.000 0.509 429 L N 2.968 124.168 121.223 -0.037 0.000 2.042 429 L HA -0.141 4.192 4.340 -0.012 0.000 0.210 429 L C 1.919 178.791 176.870 0.004 0.000 1.076 429 L CA 0.969 55.810 54.840 0.001 0.000 0.749 429 L CB -0.199 41.868 42.059 0.014 0.000 0.893 429 L HN 0.480 nan 8.230 nan 0.000 0.432 430 K N -0.202 120.204 120.400 0.010 0.000 2.664 430 K HA -0.105 4.207 4.320 -0.012 0.000 0.193 430 K C 0.338 176.950 176.600 0.020 0.000 1.028 430 K CA 0.721 57.028 56.287 0.034 0.000 1.005 430 K CB -0.425 32.127 32.500 0.085 0.000 0.815 430 K HN 0.219 nan 8.250 nan 0.000 0.496 431 D N -0.262 120.131 120.400 -0.012 0.000 2.672 431 D HA 0.055 4.688 4.640 -0.012 0.000 0.287 431 D C -0.672 175.618 176.300 -0.016 0.000 1.559 431 D CA -0.102 53.886 54.000 -0.019 0.000 0.796 431 D CB 0.014 40.771 40.800 -0.072 0.000 1.181 431 D HN -0.063 nan 8.370 nan 0.000 0.458 432 N N 1.544 120.242 118.700 -0.004 0.000 2.818 432 N HA -0.190 4.543 4.740 -0.012 0.000 0.250 432 N C -0.864 174.645 175.510 -0.001 0.000 1.108 432 N CA 1.133 54.184 53.050 0.001 0.000 0.745 432 N CB -1.116 37.371 38.487 0.000 0.000 1.104 432 N HN 0.526 nan 8.380 nan 0.000 0.557 433 E N -1.252 118.947 120.200 -0.002 0.000 2.230 433 E HA -0.280 4.063 4.350 -0.012 0.000 0.206 433 E C 0.106 176.698 176.600 -0.014 0.000 1.309 433 E CA 0.606 57.010 56.400 0.007 0.000 0.697 433 E CB -0.685 29.045 29.700 0.051 0.000 1.146 433 E HN 0.335 nan 8.360 nan 0.000 0.363 434 R N 0.420 120.892 120.500 -0.047 0.000 2.538 434 R HA 0.078 4.410 4.340 -0.012 0.000 0.282 434 R C -0.402 175.879 176.300 -0.030 0.000 1.009 434 R CA 0.161 56.234 56.100 -0.045 0.000 1.063 434 R CB 0.708 30.959 30.300 -0.082 0.000 0.945 434 R HN 0.098 nan 8.270 nan 0.000 0.414 435 V N 7.517 127.439 119.914 0.015 0.000 2.352 435 V HA 0.020 4.133 4.120 -0.012 0.000 0.253 435 V C 1.009 177.137 176.094 0.057 0.000 1.083 435 V CA 0.170 62.506 62.300 0.061 0.000 0.993 435 V CB 0.627 32.518 31.823 0.112 0.000 1.111 435 V HN 0.792 nan 8.190 nan 0.000 0.490 436 V N 1.879 121.813 119.914 0.032 0.000 3.647 436 V HA 0.587 4.699 4.120 -0.012 0.000 0.279 436 V C 0.806 176.972 176.094 0.120 0.000 1.314 436 V CA 0.632 62.955 62.300 0.039 0.000 1.125 436 V CB 0.046 31.829 31.823 -0.066 0.000 0.907 436 V HN 0.693 nan 8.190 nan 0.000 0.434 437 G N -0.248 108.652 108.800 0.167 0.000 2.731 437 G HA2 0.628 4.581 3.960 -0.012 0.000 0.298 437 G HA3 0.628 4.581 3.960 -0.012 0.000 0.298 437 G C -1.937 173.147 174.900 0.307 0.000 1.424 437 G CA -0.610 44.648 45.100 0.262 0.000 1.029 437 G HN 0.221 nan 8.290 nan 0.000 0.518 438 F N 1.968 121.915 119.950 -0.004 0.000 2.561 438 F HA 0.742 5.262 4.527 -0.012 0.000 0.313 438 F C -1.203 174.429 175.800 -0.280 0.000 1.126 438 F CA -0.675 57.297 58.000 -0.048 0.000 0.918 438 F CB 2.066 40.956 39.000 -0.183 0.000 1.199 438 F HN 0.587 nan 8.300 nan 0.000 0.444 439 H N 3.462 122.422 119.070 -0.183 0.000 3.038 439 H HA 0.691 5.240 4.556 -0.012 0.000 0.362 439 H C -1.582 173.822 175.328 0.126 0.000 1.167 439 H CA -0.974 55.170 56.048 0.159 0.000 1.197 439 H CB 2.158 32.089 29.762 0.281 0.000 1.840 439 H HN 0.552 nan 8.280 nan 0.000 0.540 440 V N 3.581 123.764 119.914 0.449 0.000 2.697 440 V HA 0.430 4.543 4.120 -0.012 0.000 0.300 440 V C -1.842 174.524 176.094 0.453 0.000 1.115 440 V CA -0.669 61.890 62.300 0.432 0.000 0.912 440 V CB 1.671 33.780 31.823 0.476 0.000 1.024 440 V HN 0.633 nan 8.190 nan 0.000 0.431 441 L N 7.640 129.068 121.223 0.342 0.000 2.301 441 L HA 1.041 5.373 4.340 -0.012 0.000 0.278 441 L C 0.080 177.060 176.870 0.182 0.000 1.022 441 L CA 1.135 56.108 54.840 0.223 0.000 0.854 441 L CB 0.727 42.826 42.059 0.067 0.000 1.226 441 L HN 0.984 nan 8.230 nan 0.000 0.429 442 G N 4.210 113.153 108.800 0.239 0.000 2.489 442 G HA2 0.445 4.397 3.960 -0.012 0.000 0.305 442 G HA3 0.445 4.397 3.960 -0.012 0.000 0.305 442 G C -3.383 171.675 174.900 0.263 0.000 1.311 442 G CA -0.712 44.520 45.100 0.220 0.000 0.813 442 G HN 0.345 nan 8.290 nan 0.000 0.480 443 P HA 0.176 nan 4.420 nan 0.000 0.274 443 P C -0.294 177.149 177.300 0.238 0.000 1.237 443 P CA -0.041 63.232 63.100 0.289 0.000 0.793 443 P CB 0.447 32.334 31.700 0.312 0.000 0.977 444 N N -0.417 118.426 118.700 0.237 0.000 2.710 444 N HA -0.247 4.486 4.740 -0.012 0.000 0.249 444 N C 1.161 176.791 175.510 0.200 0.000 1.059 444 N CA 0.980 54.154 53.050 0.207 0.000 0.720 444 N CB -1.742 36.833 38.487 0.147 0.000 0.983 444 N HN 0.595 nan 8.380 nan 0.000 0.544 445 A N 0.173 123.119 122.820 0.211 0.000 1.948 445 A HA -0.083 4.230 4.320 -0.012 0.000 0.220 445 A C 2.336 179.991 177.584 0.119 0.000 1.177 445 A CA 2.312 54.455 52.037 0.177 0.000 0.636 445 A CB -0.898 18.183 19.000 0.135 0.000 0.815 445 A HN 0.555 nan 8.150 nan 0.000 0.449 446 G N -0.260 108.605 108.800 0.110 0.000 2.446 446 G HA2 -0.224 3.728 3.960 -0.012 0.000 0.217 446 G HA3 -0.224 3.728 3.960 -0.012 0.000 0.217 446 G C 1.355 176.304 174.900 0.081 0.000 1.168 446 G CA 1.008 46.161 45.100 0.088 0.000 0.771 446 G HN 0.563 nan 8.290 nan 0.000 0.551 447 E N 0.571 120.833 120.200 0.104 0.000 2.106 447 E HA -0.071 4.272 4.350 -0.012 0.000 0.192 447 E C 2.849 179.488 176.600 0.065 0.000 0.984 447 E CA 0.743 57.184 56.400 0.067 0.000 0.806 447 E CB -0.678 29.062 29.700 0.066 0.000 0.750 447 E HN 0.345 nan 8.360 nan 0.000 0.458 448 V N 1.768 121.753 119.914 0.118 0.000 2.233 448 V HA -0.260 3.853 4.120 -0.012 0.000 0.247 448 V C 2.454 178.655 176.094 0.178 0.000 1.050 448 V CA 2.364 64.773 62.300 0.182 0.000 1.010 448 V CB -1.086 30.884 31.823 0.245 0.000 0.637 448 V HN 0.277 nan 8.190 nan 0.000 0.444 449 T N -0.869 113.745 114.554 0.100 0.000 2.652 449 T HA -0.311 4.032 4.350 -0.012 0.000 0.267 449 T C 1.857 176.446 174.700 -0.186 0.000 1.039 449 T CA 1.932 63.977 62.100 -0.091 0.000 1.153 449 T CB -0.346 68.488 68.868 -0.057 0.000 0.863 449 T HN 0.421 nan 8.240 nan 0.000 0.428 450 Q N 1.068 120.800 119.800 -0.113 0.000 2.028 450 Q HA -0.210 4.123 4.340 -0.012 0.000 0.215 450 Q C 2.406 178.292 176.000 -0.189 0.000 1.041 450 Q CA 2.611 58.336 55.803 -0.131 0.000 0.897 450 Q CB -1.293 27.394 28.738 -0.085 0.000 1.017 450 Q HN 0.540 nan 8.270 nan 0.000 0.418 451 G N -1.347 107.324 108.800 -0.216 0.000 2.505 451 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.220 451 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.220 451 G C 1.184 175.817 174.900 -0.446 0.000 1.145 451 G CA 1.109 46.011 45.100 -0.330 0.000 0.761 451 G HN 0.413 nan 8.290 nan 0.000 0.571 452 F N 1.625 121.312 119.950 -0.439 0.000 2.234 452 F HA 0.121 4.641 4.527 -0.012 0.000 0.299 452 F C 2.998 178.497 175.800 -0.502 0.000 1.087 452 F CA 0.736 58.379 58.000 -0.596 0.000 1.340 452 F CB -0.350 37.894 39.000 -1.260 0.000 1.031 452 F HN 0.247 nan 8.300 nan 0.000 0.500 453 A N 0.273 122.906 122.820 -0.311 0.000 1.883 453 A HA -0.140 4.173 4.320 -0.012 0.000 0.217 453 A C 2.468 179.956 177.584 -0.159 0.000 1.186 453 A CA 1.946 53.849 52.037 -0.222 0.000 0.624 453 A CB -1.385 17.500 19.000 -0.192 0.000 0.822 453 A HN 0.304 nan 8.150 nan 0.000 0.444 454 A N -0.143 122.577 122.820 -0.166 0.000 1.917 454 A HA 0.059 4.372 4.320 -0.012 0.000 0.219 454 A C 2.516 180.024 177.584 -0.127 0.000 1.182 454 A CA 2.458 54.413 52.037 -0.137 0.000 0.633 454 A CB -1.106 17.806 19.000 -0.146 0.000 0.819 454 A HN 1.191 nan 8.150 nan 0.000 0.448 455 A N -0.984 121.740 122.820 -0.161 0.000 1.933 455 A HA -0.007 4.306 4.320 -0.012 0.000 0.218 455 A C 2.050 179.600 177.584 -0.057 0.000 1.175 455 A CA 1.691 53.658 52.037 -0.117 0.000 0.628 455 A CB -0.493 18.424 19.000 -0.139 0.000 0.814 455 A HN 0.415 nan 8.150 nan 0.000 0.444 456 L N -0.157 121.030 121.223 -0.060 0.000 2.056 456 L HA -0.120 4.213 4.340 -0.012 0.000 0.207 456 L C 2.328 179.183 176.870 -0.026 0.000 1.078 456 L CA 1.642 56.464 54.840 -0.029 0.000 0.749 456 L CB -0.390 41.649 42.059 -0.033 0.000 0.901 456 L HN 0.205 nan 8.230 nan 0.000 0.433 457 K N -0.955 119.420 120.400 -0.042 0.000 2.362 457 K HA -0.130 4.183 4.320 -0.012 0.000 0.202 457 K C 1.586 178.170 176.600 -0.027 0.000 1.045 457 K CA 1.101 57.368 56.287 -0.033 0.000 0.936 457 K CB -0.581 31.892 32.500 -0.046 0.000 0.747 457 K HN 0.393 nan 8.250 nan 0.000 0.467 458 C N 0.744 120.024 119.300 -0.033 0.000 2.693 458 C HA 0.219 4.672 4.460 -0.012 0.000 0.286 458 C C 1.033 176.015 174.990 -0.015 0.000 1.277 458 C CA -0.282 58.720 59.018 -0.027 0.000 1.705 458 C CB -1.144 26.573 27.740 -0.038 0.000 1.879 458 C HN 0.609 nan 8.230 nan 0.000 0.607 459 G N 1.929 110.725 108.800 -0.007 0.000 2.372 459 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.297 459 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.297 459 G C -0.098 174.803 174.900 0.002 0.000 1.005 459 G CA 0.293 45.394 45.100 0.001 0.000 1.173 459 G HN 0.696 nan 8.290 nan 0.000 0.511 460 L N 1.615 122.842 121.223 0.007 0.000 2.499 460 L HA 0.582 4.915 4.340 -0.012 0.000 0.273 460 L C 1.074 177.955 176.870 0.018 0.000 1.195 460 L CA 0.756 55.606 54.840 0.017 0.000 0.882 460 L CB 0.655 42.739 42.059 0.041 0.000 1.133 460 L HN 0.595 nan 8.230 nan 0.000 0.483 461 T N 0.978 115.538 114.554 0.009 0.000 2.902 461 T HA 0.315 4.658 4.350 -0.012 0.000 0.283 461 T C 0.839 175.532 174.700 -0.011 0.000 1.009 461 T CA -0.448 61.652 62.100 -0.001 0.000 1.051 461 T CB 1.562 70.426 68.868 -0.006 0.000 0.999 461 T HN 0.737 nan 8.240 nan 0.000 0.474 462 K N 1.465 121.842 120.400 -0.037 0.000 2.160 462 K HA -0.241 4.072 4.320 -0.012 0.000 0.206 462 K C 2.283 178.818 176.600 -0.107 0.000 1.047 462 K CA 2.359 58.579 56.287 -0.112 0.000 0.930 462 K CB -0.409 31.959 32.500 -0.219 0.000 0.720 462 K HN 0.867 nan 8.250 nan 0.000 0.450 463 Q N -0.381 119.382 119.800 -0.061 0.000 2.245 463 Q HA -0.136 4.197 4.340 -0.012 0.000 0.201 463 Q C 1.826 177.811 176.000 -0.024 0.000 0.955 463 Q CA 1.069 56.847 55.803 -0.043 0.000 0.870 463 Q CB -0.110 28.615 28.738 -0.022 0.000 0.945 463 Q HN 0.461 nan 8.270 nan 0.000 0.461 464 Q N 0.425 120.217 119.800 -0.014 0.000 2.083 464 Q HA -0.097 4.235 4.340 -0.012 0.000 0.198 464 Q C 2.132 178.138 176.000 0.010 0.000 0.969 464 Q CA 1.198 56.999 55.803 -0.003 0.000 0.838 464 Q CB -0.124 28.614 28.738 -0.001 0.000 0.900 464 Q HN 0.354 nan 8.270 nan 0.000 0.436 465 L N 1.668 122.904 121.223 0.022 0.000 2.013 465 L HA -0.231 4.102 4.340 -0.012 0.000 0.212 465 L C 1.321 178.217 176.870 0.043 0.000 1.073 465 L CA 2.041 56.922 54.840 0.067 0.000 0.753 465 L CB -0.537 41.573 42.059 0.085 0.000 0.890 465 L HN 0.100 nan 8.230 nan 0.000 0.432 466 D N -0.710 119.685 120.400 -0.009 0.000 2.144 466 D HA -0.149 4.484 4.640 -0.012 0.000 0.199 466 D C 2.377 178.677 176.300 -0.000 0.000 0.984 466 D CA 1.560 55.550 54.000 -0.017 0.000 0.834 466 D CB -0.296 40.475 40.800 -0.048 0.000 0.955 466 D HN 0.604 nan 8.370 nan 0.000 0.465 467 S N -0.639 115.061 115.700 -0.001 0.000 2.515 467 S HA -0.038 4.425 4.470 -0.012 0.000 0.231 467 S C 0.878 175.481 174.600 0.005 0.000 0.987 467 S CA 0.179 58.380 58.200 0.000 0.000 0.936 467 S CB -0.462 62.736 63.200 -0.004 0.000 0.766 467 S HN 0.006 nan 8.310 nan 0.000 0.528 468 T N 4.488 119.051 114.554 0.016 0.000 2.780 468 T HA 0.435 4.777 4.350 -0.012 0.000 0.294 468 T C 0.091 174.808 174.700 0.029 0.000 0.949 468 T CA -0.622 61.489 62.100 0.018 0.000 1.074 468 T CB 0.550 69.436 68.868 0.031 0.000 0.910 468 T HN 0.115 nan 8.240 nan 0.000 0.501 469 I N 2.796 123.376 120.570 0.017 0.000 2.519 469 I HA 0.305 4.467 4.170 -0.012 0.000 0.287 469 I C 1.381 177.520 176.117 0.037 0.000 1.047 469 I CA -0.480 60.833 61.300 0.022 0.000 1.381 469 I CB 0.260 38.266 38.000 0.010 0.000 1.417 469 I HN 0.717 nan 8.210 nan 0.000 0.540 470 G N 5.762 114.592 108.800 0.050 0.000 2.634 470 G HA2 0.483 4.436 3.960 -0.012 0.000 0.255 470 G HA3 0.483 4.436 3.960 -0.012 0.000 0.255 470 G C -0.234 174.704 174.900 0.062 0.000 1.205 470 G CA -0.549 44.593 45.100 0.069 0.000 0.884 470 G HN 0.530 nan 8.290 nan 0.000 0.549 471 I N -0.161 120.448 120.570 0.065 0.000 2.377 471 I HA 0.303 4.466 4.170 -0.012 0.000 0.293 471 I C -0.341 175.829 176.117 0.089 0.000 0.987 471 I CA -0.654 60.683 61.300 0.062 0.000 1.185 471 I CB 1.842 39.861 38.000 0.031 0.000 1.341 471 I HN 0.554 nan 8.210 nan 0.000 0.455 472 H N 6.431 125.500 119.070 -0.003 0.000 2.572 472 H HA 0.588 5.137 4.556 -0.012 0.000 0.359 472 H C -2.536 172.789 175.328 -0.004 0.000 1.134 472 H CA -1.640 54.405 56.048 -0.005 0.000 1.187 472 H CB 1.957 31.718 29.762 -0.003 0.000 1.597 472 H HN 0.351 nan 8.280 nan 0.000 0.524 473 P HA 0.351 nan 4.420 nan 0.000 0.297 473 P C -1.414 175.739 177.300 -0.245 0.000 1.319 473 P CA -0.555 62.196 63.100 -0.582 0.000 0.810 473 P CB 1.482 32.842 31.700 -0.567 0.000 0.947 474 V N 2.541 122.334 119.914 -0.201 0.000 2.969 474 V HA 0.045 4.158 4.120 -0.012 0.000 0.304 474 V C 1.077 177.097 176.094 -0.124 0.000 1.192 474 V CA -0.540 61.696 62.300 -0.106 0.000 0.962 474 V CB 1.914 33.711 31.823 -0.043 0.000 1.045 474 V HN 0.700 nan 8.190 nan 0.000 0.428 475 C N 2.612 121.846 119.300 -0.110 0.000 2.413 475 C HA -0.158 4.295 4.460 -0.012 0.000 0.277 475 C C 2.783 177.606 174.990 -0.278 0.000 1.228 475 C CA 1.736 60.627 59.018 -0.211 0.000 1.731 475 C CB -0.952 26.757 27.740 -0.051 0.000 2.042 475 C HN 1.056 nan 8.230 nan 0.000 0.468 476 A N 1.127 123.923 122.820 -0.040 0.000 2.076 476 A HA -0.239 4.074 4.320 -0.012 0.000 0.220 476 A C 2.051 179.741 177.584 0.177 0.000 1.160 476 A CA 1.942 54.068 52.037 0.148 0.000 0.653 476 A CB -0.770 18.383 19.000 0.254 0.000 0.801 476 A HN 0.869 nan 8.150 nan 0.000 0.455 477 E N -0.298 119.928 120.200 0.044 0.000 2.265 477 E HA -0.211 4.132 4.350 -0.012 0.000 0.196 477 E C 1.659 178.257 176.600 -0.004 0.000 0.996 477 E CA 1.214 57.649 56.400 0.058 0.000 0.832 477 E CB -0.513 29.209 29.700 0.036 0.000 0.756 477 E HN 0.453 nan 8.360 nan 0.000 0.491 478 I N 0.989 121.451 120.570 -0.180 0.000 2.248 478 I HA -0.263 3.900 4.170 -0.012 0.000 0.248 478 I C 1.591 177.521 176.117 -0.311 0.000 1.107 478 I CA 1.274 62.377 61.300 -0.327 0.000 1.373 478 I CB -0.378 37.211 38.000 -0.684 0.000 1.055 478 I HN 0.092 nan 8.210 nan 0.000 0.418 479 F N 0.335 120.170 119.950 -0.193 0.000 2.365 479 F HA -0.166 4.353 4.527 -0.012 0.000 0.300 479 F C 2.613 178.389 175.800 -0.041 0.000 1.090 479 F CA 1.554 59.451 58.000 -0.172 0.000 1.408 479 F CB -1.124 37.686 39.000 -0.317 0.000 1.060 479 F HN 0.243 nan 8.300 nan 0.000 0.534 480 T N -3.767 110.885 114.554 0.163 0.000 3.055 480 T HA -0.074 4.269 4.350 -0.012 0.000 0.265 480 T C 1.252 175.971 174.700 0.031 0.000 1.111 480 T CA 1.240 63.408 62.100 0.113 0.000 1.118 480 T CB -0.645 68.287 68.868 0.107 0.000 0.909 480 T HN 0.230 nan 8.240 nan 0.000 0.501 481 T N -0.119 114.429 114.554 -0.010 0.000 3.448 481 T HA 0.480 4.823 4.350 -0.012 0.000 0.271 481 T C -0.067 174.604 174.700 -0.048 0.000 1.002 481 T CA -0.684 61.402 62.100 -0.023 0.000 0.995 481 T CB -0.730 68.132 68.868 -0.010 0.000 1.153 481 T HN 0.302 nan 8.240 nan 0.000 0.510 482 L N 2.952 124.131 121.223 -0.072 0.000 2.385 482 L HA 0.342 4.675 4.340 -0.012 0.000 0.285 482 L C 1.572 178.492 176.870 0.082 0.000 1.125 482 L CA -0.392 54.416 54.840 -0.053 0.000 0.890 482 L CB 0.556 42.554 42.059 -0.102 0.000 1.251 482 L HN 0.576 nan 8.230 nan 0.000 0.445 483 S N 0.946 116.711 115.700 0.108 0.000 2.499 483 S HA 0.092 4.555 4.470 -0.012 0.000 0.225 483 S C 0.633 175.354 174.600 0.202 0.000 1.050 483 S CA -0.277 58.032 58.200 0.182 0.000 0.928 483 S CB 0.254 63.508 63.200 0.090 0.000 0.803 483 S HN 0.207 nan 8.310 nan 0.000 0.506 484 V N 4.540 124.524 119.914 0.118 0.000 2.439 484 V HA 0.338 4.450 4.120 -0.012 0.000 0.271 484 V C 0.894 177.014 176.094 0.045 0.000 1.040 484 V CA -0.044 62.298 62.300 0.071 0.000 1.002 484 V CB 0.034 31.890 31.823 0.056 0.000 1.000 484 V HN 0.665 nan 8.190 nan 0.000 0.477 485 T N 1.635 116.119 114.554 -0.117 0.000 2.904 485 T HA 0.303 4.645 4.350 -0.012 0.000 0.290 485 T C 0.937 175.518 174.700 -0.199 0.000 1.018 485 T CA -0.553 61.366 62.100 -0.301 0.000 1.075 485 T CB 1.495 70.073 68.868 -0.483 0.000 0.986 485 T HN 0.597 nan 8.240 nan 0.000 0.523 486 K N 0.626 120.805 120.400 -0.368 0.000 2.001 486 K HA -0.101 4.211 4.320 -0.012 0.000 0.208 486 K C 2.591 179.075 176.600 -0.194 0.000 1.048 486 K CA 1.169 57.212 56.287 -0.406 0.000 0.932 486 K CB -0.181 31.993 32.500 -0.543 0.000 0.715 486 K HN 0.739 nan 8.250 nan 0.000 0.437 487 R N 0.728 121.117 120.500 -0.186 0.000 2.094 487 R HA -0.186 4.147 4.340 -0.012 0.000 0.239 487 R C 2.151 178.398 176.300 -0.089 0.000 1.137 487 R CA 2.420 58.447 56.100 -0.122 0.000 0.943 487 R CB -0.688 29.540 30.300 -0.121 0.000 0.850 487 R HN 0.284 nan 8.270 nan 0.000 0.433 488 S N -0.740 114.901 115.700 -0.099 0.000 2.440 488 S HA -0.076 4.387 4.470 -0.012 0.000 0.240 488 S C 1.639 176.222 174.600 -0.029 0.000 1.014 488 S CA 1.473 59.637 58.200 -0.060 0.000 0.980 488 S CB -0.663 62.500 63.200 -0.061 0.000 0.775 488 S HN 0.841 nan 8.310 nan 0.000 0.499 489 G N 0.377 109.164 108.800 -0.023 0.000 2.184 489 G HA2 -0.168 3.785 3.960 -0.012 0.000 0.264 489 G HA3 -0.168 3.785 3.960 -0.012 0.000 0.264 489 G C 0.521 175.439 174.900 0.031 0.000 0.975 489 G CA 0.277 45.379 45.100 0.005 0.000 0.642 489 G HN 1.326 nan 8.290 nan 0.000 0.536 490 G N 0.094 108.914 108.800 0.033 0.000 2.414 490 G HA2 0.380 4.333 3.960 -0.012 0.000 0.236 490 G HA3 0.380 4.333 3.960 -0.012 0.000 0.236 490 G C 0.066 175.002 174.900 0.061 0.000 1.293 490 G CA 0.675 45.799 45.100 0.040 0.000 0.869 490 G HN 0.548 nan 8.290 nan 0.000 0.556 491 D N 0.354 120.783 120.400 0.048 0.000 2.493 491 D HA 0.051 4.684 4.640 -0.012 0.000 0.240 491 D C 1.522 177.854 176.300 0.054 0.000 1.142 491 D CA 0.187 54.220 54.000 0.055 0.000 0.872 491 D CB 0.437 41.261 40.800 0.039 0.000 1.173 491 D HN 0.336 nan 8.370 nan 0.000 0.467 492 I N 0.666 121.280 120.570 0.073 0.000 4.227 492 I HA 0.144 4.307 4.170 -0.012 0.000 0.334 492 I C 1.126 177.359 176.117 0.193 0.000 1.341 492 I CA -0.488 60.842 61.300 0.051 0.000 1.123 492 I CB 0.122 38.017 38.000 -0.174 0.000 1.097 492 I HN 0.261 nan 8.210 nan 0.000 0.399 493 L N 1.182 122.509 121.223 0.174 0.000 1.948 493 L HA 0.048 4.380 4.340 -0.012 0.000 0.212 493 L C 1.250 178.130 176.870 0.016 0.000 1.074 493 L CA 2.095 56.989 54.840 0.090 0.000 0.753 493 L CB -0.415 41.630 42.059 -0.024 0.000 0.888 493 L HN 0.453 nan 8.230 nan 0.000 0.432 494 Q N -0.857 118.943 119.800 0.001 0.000 3.255 494 Q HA 0.389 4.722 4.340 -0.012 0.000 0.231 494 Q C -1.188 174.798 176.000 -0.023 0.000 0.935 494 Q CA -0.066 55.713 55.803 -0.041 0.000 0.714 494 Q CB 0.711 29.426 28.738 -0.039 0.000 1.345 494 Q HN 0.251 nan 8.270 nan 0.000 0.463 495 S N 0.967 116.658 115.700 -0.014 0.000 2.717 495 S HA 0.254 4.717 4.470 -0.012 0.000 0.304 495 S C -0.351 174.251 174.600 0.002 0.000 0.495 495 S CA 0.064 58.261 58.200 -0.004 0.000 0.607 495 S CB -0.397 62.779 63.200 -0.039 0.000 0.949 495 S HN 1.070 nan 8.310 nan 0.000 0.615 496 G N 2.720 111.558 108.800 0.065 0.000 2.540 496 G HA2 0.126 4.079 3.960 -0.012 0.000 0.260 496 G HA3 0.126 4.079 3.960 -0.012 0.000 0.260 496 G C 1.270 176.227 174.900 0.094 0.000 0.993 496 G CA 0.636 45.782 45.100 0.077 0.000 1.327 496 G HN 2.761 nan 8.290 nan 0.000 0.485 499 G N 0.000 108.826 108.800 0.043 0.000 5.446 499 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 499 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 499 G CA 0.000 45.120 45.100 0.034 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925