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 1pv4_1_B DATA FIRST_RESID 51 DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRXXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTXLLQN IAQSIAYNHP DATA SEQUENCE DCVLXVLLID ERPEEVTEXQ RLVKGEVVAS TFDEPASRHV QVAEXVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKXDEV IYEEFKGTGN XELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKX WILRKIIHPX GEIDAXEFLI DATA SEQUENCE NKLAXTKTND DFFEXXK 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 51 G C 0.000 174.882 174.900 -0.030 0.000 0.946 51 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 52 D N -0.773 119.609 120.400 -0.031 0.000 2.784 52 D HA 0.830 5.472 4.640 0.004 0.000 0.256 52 D C 0.501 176.793 176.300 -0.014 0.000 1.129 52 D CA -0.290 53.688 54.000 -0.037 0.000 1.102 52 D CB 1.822 42.594 40.800 -0.046 0.000 1.330 52 D HN 1.964 nan 8.370 nan 0.000 0.626 53 G N -1.488 107.306 108.800 -0.010 0.000 2.353 53 G HA2 0.266 4.228 3.960 0.004 0.000 0.424 53 G HA3 0.266 4.228 3.960 0.004 0.000 0.424 53 G C -1.792 173.132 174.900 0.039 0.000 1.320 53 G CA -0.407 44.719 45.100 0.042 0.000 0.995 53 G HN 0.521 nan 8.290 nan 0.000 0.580 54 V N 0.575 120.553 119.914 0.108 0.000 2.483 54 V HA 0.641 4.763 4.120 0.004 0.000 0.295 54 V C 0.360 176.464 176.094 0.017 0.000 1.035 54 V CA -0.735 61.588 62.300 0.037 0.000 0.896 54 V CB 1.449 33.282 31.823 0.017 0.000 0.986 54 V HN 0.940 nan 8.190 nan 0.000 0.447 55 L N 4.468 125.679 121.223 -0.019 0.000 2.349 55 L HA 0.414 4.757 4.340 0.004 0.000 0.275 55 L C 0.133 176.994 176.870 -0.015 0.000 1.115 55 L CA 0.713 55.550 54.840 -0.006 0.000 0.820 55 L CB 0.629 42.670 42.059 -0.030 0.000 1.135 55 L HN 0.689 nan 8.230 nan 0.000 0.445 56 E N 5.583 125.798 120.200 0.024 0.000 2.155 56 E HA 0.339 4.691 4.350 0.004 0.000 0.264 56 E C -1.099 175.489 176.600 -0.020 0.000 0.886 56 E CA -0.453 55.955 56.400 0.014 0.000 0.752 56 E CB 1.252 30.995 29.700 0.072 0.000 1.133 56 E HN 0.558 nan 8.360 nan 0.000 0.414 57 I N 4.923 125.456 120.570 -0.063 0.000 2.287 57 I HA 0.116 4.288 4.170 0.004 0.000 0.290 57 I C 0.122 176.141 176.117 -0.163 0.000 1.069 57 I CA -0.576 60.644 61.300 -0.133 0.000 1.237 57 I CB 0.191 38.128 38.000 -0.104 0.000 1.418 57 I HN 0.249 nan 8.210 nan 0.000 0.481 58 L N 5.597 126.653 121.223 -0.278 0.000 2.472 58 L HA 0.087 4.429 4.340 0.004 0.000 0.260 58 L C 1.465 178.151 176.870 -0.307 0.000 1.209 58 L CA 0.521 55.196 54.840 -0.275 0.000 0.817 58 L CB 0.443 42.314 42.059 -0.312 0.000 1.106 58 L HN 0.541 nan 8.230 nan 0.000 0.479 59 Q N 0.514 120.201 119.800 -0.189 0.000 2.135 59 Q HA -0.189 4.153 4.340 0.004 0.000 0.204 59 Q C 1.156 177.076 176.000 -0.133 0.000 0.981 59 Q CA 1.908 57.636 55.803 -0.125 0.000 0.856 59 Q CB -0.210 28.492 28.738 -0.059 0.000 0.902 59 Q HN 0.722 nan 8.270 nan 0.000 0.425 60 D N -1.533 118.756 120.400 -0.184 0.000 2.389 60 D HA -0.064 4.578 4.640 0.004 0.000 0.221 60 D C 1.166 177.450 176.300 -0.028 0.000 0.974 60 D CA 1.276 55.244 54.000 -0.054 0.000 0.923 60 D CB 0.065 40.944 40.800 0.131 0.000 0.892 60 D HN 0.505 nan 8.370 nan 0.000 0.518 61 G N 0.279 108.986 108.800 -0.156 0.000 2.376 61 G HA2 -0.234 3.728 3.960 0.004 0.000 0.208 61 G HA3 -0.234 3.728 3.960 0.004 0.000 0.208 61 G C 0.358 175.197 174.900 -0.102 0.000 1.032 61 G CA -0.056 44.999 45.100 -0.075 0.000 0.641 61 G HN 0.359 nan 8.290 nan 0.000 0.503 62 F N 1.595 121.500 119.950 -0.076 0.000 2.378 62 F HA 0.827 5.356 4.527 0.003 0.000 0.319 62 F C 0.697 176.320 175.800 -0.294 0.000 1.155 62 F CA -0.626 57.258 58.000 -0.192 0.000 1.157 62 F CB 0.888 39.832 39.000 -0.093 0.000 1.252 62 F HN 0.501 nan 8.300 nan 0.000 0.550 63 G N 0.023 108.664 108.800 -0.266 0.000 3.015 63 G HA2 0.701 4.663 3.960 0.004 0.000 0.281 63 G HA3 0.701 4.663 3.960 0.004 0.000 0.281 63 G C -2.342 172.283 174.900 -0.458 0.000 1.386 63 G CA -0.929 43.972 45.100 -0.332 0.000 0.959 63 G HN 0.537 nan 8.290 nan 0.000 0.522 64 F N -0.578 119.405 119.950 0.055 0.000 2.574 64 F HA 0.437 4.966 4.527 0.003 0.000 0.313 64 F C -0.107 175.711 175.800 0.030 0.000 1.130 64 F CA -0.743 57.305 58.000 0.079 0.000 0.936 64 F CB 2.233 41.297 39.000 0.108 0.000 1.219 64 F HN 0.155 nan 8.300 nan 0.000 0.445 65 L N 5.108 126.472 121.223 0.235 0.000 2.325 65 L HA 0.457 4.799 4.340 0.004 0.000 0.284 65 L C 0.088 177.040 176.870 0.136 0.000 1.089 65 L CA -0.342 54.578 54.840 0.133 0.000 0.836 65 L CB 0.267 42.375 42.059 0.081 0.000 1.184 65 L HN 0.547 nan 8.230 nan 0.000 0.444 66 R N 1.971 122.561 120.500 0.151 0.000 2.540 66 R HA 0.409 4.751 4.340 0.004 0.000 0.287 66 R C -0.038 176.379 176.300 0.194 0.000 0.980 66 R CA -0.626 55.570 56.100 0.160 0.000 0.966 66 R CB 1.839 32.260 30.300 0.201 0.000 1.106 66 R HN 0.629 nan 8.270 nan 0.000 0.480 67 S N 0.316 116.055 115.700 0.065 0.000 2.562 67 S HA 0.286 4.758 4.470 0.004 0.000 0.275 67 S C 0.841 175.294 174.600 -0.244 0.000 1.281 67 S CA -0.536 57.643 58.200 -0.036 0.000 1.045 67 S CB 1.790 64.948 63.200 -0.069 0.000 0.962 67 S HN 0.733 nan 8.310 nan 0.000 0.503 68 A N 1.737 124.353 122.820 -0.341 0.000 2.238 68 A HA 0.058 4.380 4.320 0.004 0.000 0.208 68 A C 1.708 179.041 177.584 -0.417 0.000 1.177 68 A CA 0.590 52.190 52.037 -0.728 0.000 0.804 68 A CB -0.559 18.193 19.000 -0.413 0.000 0.823 68 A HN 0.979 nan 8.150 nan 0.000 0.482 69 D N -0.761 119.491 120.400 -0.245 0.000 2.277 69 D HA -0.037 4.605 4.640 0.004 0.000 0.208 69 D C 0.845 177.048 176.300 -0.161 0.000 0.962 69 D CA 1.074 54.976 54.000 -0.163 0.000 0.865 69 D CB -0.135 40.602 40.800 -0.105 0.000 0.939 69 D HN 0.281 nan 8.370 nan 0.000 0.510 70 S N -0.060 115.527 115.700 -0.189 0.000 2.583 70 S HA 0.115 4.588 4.470 0.004 0.000 0.239 70 S C 0.318 174.817 174.600 -0.169 0.000 0.966 70 S CA -0.304 57.810 58.200 -0.144 0.000 0.973 70 S CB 0.264 63.402 63.200 -0.103 0.000 0.794 70 S HN 0.131 nan 8.310 nan 0.000 0.463 71 S N 1.386 116.912 115.700 -0.291 0.000 3.549 71 S HA -0.242 4.230 4.470 0.004 0.000 0.366 71 S C -0.201 174.329 174.600 -0.116 0.000 1.012 71 S CA 0.544 58.578 58.200 -0.277 0.000 1.141 71 S CB -1.477 61.685 63.200 -0.065 0.000 0.910 71 S HN 0.703 nan 8.310 nan 0.000 0.471 72 Y N -4.170 116.124 120.300 -0.010 0.000 3.825 72 Y HA -0.235 4.317 4.550 0.003 0.000 0.221 72 Y C 0.401 176.282 175.900 -0.031 0.000 1.195 72 Y CA 0.358 58.449 58.100 -0.014 0.000 1.699 72 Y CB -1.921 36.543 38.460 0.005 0.000 1.531 72 Y HN 0.475 nan 8.280 nan 0.000 0.640 73 L N 1.436 122.675 121.223 0.027 0.000 2.477 73 L HA 0.594 4.936 4.340 0.004 0.000 0.272 73 L C 0.872 177.722 176.870 -0.034 0.000 1.157 73 L CA -0.254 54.582 54.840 -0.008 0.000 0.889 73 L CB 0.228 42.262 42.059 -0.041 0.000 1.158 73 L HN 0.269 nan 8.230 nan 0.000 0.473 74 A N 4.086 126.878 122.820 -0.047 0.000 2.540 74 A HA 0.555 4.877 4.320 0.004 0.000 0.239 74 A C 0.560 178.054 177.584 -0.150 0.000 1.061 74 A CA 0.617 52.582 52.037 -0.120 0.000 0.758 74 A CB -0.507 18.420 19.000 -0.122 0.000 0.991 74 A HN 1.134 nan 8.150 nan 0.000 0.502 75 G N 1.420 110.082 108.800 -0.229 0.000 2.623 75 G HA2 0.540 4.502 3.960 0.004 0.000 0.290 75 G HA3 0.540 4.502 3.960 0.004 0.000 0.290 75 G C -2.498 172.214 174.900 -0.313 0.000 1.437 75 G CA -0.531 44.449 45.100 -0.201 0.000 0.798 75 G HN 0.280 nan 8.290 nan 0.000 0.488 76 P HA -0.045 nan 4.420 nan 0.000 0.216 76 P C 1.138 178.389 177.300 -0.082 0.000 1.153 76 P CA 1.598 64.629 63.100 -0.115 0.000 0.858 76 P CB 0.150 31.912 31.700 0.103 0.000 0.789 77 D N -1.446 118.936 120.400 -0.030 0.000 2.332 77 D HA -0.041 4.601 4.640 0.004 0.000 0.244 77 D C -0.155 176.129 176.300 -0.027 0.000 1.136 77 D CA 0.166 54.181 54.000 0.025 0.000 0.884 77 D CB -0.896 39.888 40.800 -0.027 0.000 0.906 77 D HN 0.091 nan 8.370 nan 0.000 0.520 78 D N 0.637 120.952 120.400 -0.141 0.000 2.362 78 D HA 0.219 4.861 4.640 0.004 0.000 0.242 78 D C 0.554 176.904 176.300 0.084 0.000 1.132 78 D CA -0.106 53.826 54.000 -0.114 0.000 0.907 78 D CB 1.341 41.931 40.800 -0.351 0.000 1.195 78 D HN 0.194 nan 8.370 nan 0.000 0.429 79 I N 1.805 122.497 120.570 0.205 0.000 2.359 79 I HA 0.123 4.295 4.170 0.004 0.000 0.294 79 I C -0.204 176.188 176.117 0.458 0.000 0.987 79 I CA -1.008 60.480 61.300 0.312 0.000 1.225 79 I CB 0.943 39.056 38.000 0.188 0.000 1.366 79 I HN 0.233 nan 8.210 nan 0.000 0.466 80 Y N 6.678 127.196 120.300 0.363 0.000 2.319 80 Y HA 0.455 5.007 4.550 0.003 0.000 0.328 80 Y C -0.552 175.424 175.900 0.126 0.000 1.133 80 Y CA -0.288 57.979 58.100 0.279 0.000 1.265 80 Y CB 0.999 39.608 38.460 0.248 0.000 1.218 80 Y HN 0.257 nan 8.280 nan 0.000 0.508 81 V N 6.980 126.403 119.914 -0.820 0.000 2.407 81 V HA 0.237 4.359 4.120 0.004 0.000 0.291 81 V C -0.425 175.109 176.094 -0.934 0.000 1.018 81 V CA -0.779 61.143 62.300 -0.631 0.000 0.842 81 V CB 1.303 32.956 31.823 -0.284 0.000 0.996 81 V HN 0.941 nan 8.190 nan 0.000 0.426 82 S N 5.710 121.078 115.700 -0.554 0.000 2.573 82 S HA 0.216 4.689 4.470 0.004 0.000 0.277 82 S C -1.574 172.987 174.600 -0.064 0.000 1.346 82 S CA -0.602 57.500 58.200 -0.164 0.000 1.034 82 S CB 0.908 64.145 63.200 0.062 0.000 0.879 82 S HN 0.529 nan 8.310 nan 0.000 0.528 83 P HA -0.163 nan 4.420 nan 0.000 0.216 83 P C 1.883 179.199 177.300 0.027 0.000 1.150 83 P CA 1.837 64.961 63.100 0.040 0.000 0.843 83 P CB -0.215 31.533 31.700 0.079 0.000 0.787 84 S N -1.011 114.711 115.700 0.037 0.000 2.383 84 S HA -0.214 4.258 4.470 0.004 0.000 0.227 84 S C 2.049 176.674 174.600 0.041 0.000 1.026 84 S CA 0.983 59.202 58.200 0.031 0.000 0.981 84 S CB -1.183 62.037 63.200 0.034 0.000 0.818 84 S HN 0.190 nan 8.310 nan 0.000 0.472 85 Q N 0.423 120.261 119.800 0.063 0.000 2.119 85 Q HA 0.060 4.402 4.340 0.004 0.000 0.201 85 Q C 2.225 178.328 176.000 0.171 0.000 0.972 85 Q CA 1.506 57.392 55.803 0.139 0.000 0.847 85 Q CB -0.333 28.465 28.738 0.100 0.000 0.903 85 Q HN 0.618 nan 8.270 nan 0.000 0.433 86 I N 0.176 120.790 120.570 0.073 0.000 2.202 86 I HA -0.287 3.885 4.170 0.004 0.000 0.242 86 I C 2.427 178.585 176.117 0.068 0.000 1.091 86 I CA 1.149 62.486 61.300 0.061 0.000 1.368 86 I CB -0.082 37.919 38.000 0.002 0.000 1.058 86 I HN 0.123 nan 8.210 nan 0.000 0.410 87 R N 0.028 120.549 120.500 0.034 0.000 2.073 87 R HA -0.198 4.144 4.340 0.004 0.000 0.234 87 R C 2.404 178.690 176.300 -0.023 0.000 1.134 87 R CA 1.309 57.413 56.100 0.007 0.000 0.952 87 R CB -0.350 29.947 30.300 -0.005 0.000 0.850 87 R HN 0.134 nan 8.270 nan 0.000 0.433 88 R N 0.446 120.912 120.500 -0.056 0.000 2.103 88 R HA -0.150 4.193 4.340 0.004 0.000 0.242 88 R C 0.986 177.067 176.300 -0.364 0.000 1.142 88 R CA 1.792 57.745 56.100 -0.245 0.000 0.960 88 R CB -0.309 29.790 30.300 -0.335 0.000 0.858 88 R HN 0.179 nan 8.270 nan 0.000 0.439 89 F N -0.314 119.633 119.950 -0.006 0.000 2.654 89 F HA 0.331 4.860 4.527 0.003 0.000 0.303 89 F C 0.523 176.322 175.800 -0.001 0.000 1.099 89 F CA -0.381 57.617 58.000 -0.003 0.000 1.270 89 F CB 0.207 39.205 39.000 -0.004 0.000 1.024 89 F HN 0.034 nan 8.300 nan 0.000 0.548 90 N N 1.439 120.211 118.700 0.119 0.000 2.714 90 N HA -0.211 4.531 4.740 0.004 0.000 0.250 90 N C -0.225 175.335 175.510 0.082 0.000 1.117 90 N CA 0.371 53.466 53.050 0.075 0.000 0.719 90 N CB -1.206 37.315 38.487 0.058 0.000 1.081 90 N HN 0.278 nan 8.380 nan 0.000 0.557 91 L N 0.210 121.491 121.223 0.096 0.000 2.514 91 L HA 0.056 4.398 4.340 0.004 0.000 0.280 91 L C 1.129 178.018 176.870 0.031 0.000 1.223 91 L CA 0.786 55.661 54.840 0.058 0.000 0.864 91 L CB 0.321 42.404 42.059 0.040 0.000 1.118 91 L HN 0.034 nan 8.230 nan 0.000 0.494 92 R N 0.432 120.947 120.500 0.025 0.000 2.621 92 R HA 0.261 4.603 4.340 0.004 0.000 0.284 92 R C -0.557 175.746 176.300 0.006 0.000 0.998 92 R CA -0.727 55.386 56.100 0.021 0.000 0.895 92 R CB 2.078 32.407 30.300 0.049 0.000 1.195 92 R HN 0.698 nan 8.270 nan 0.000 0.450 93 T N -0.216 114.335 114.554 -0.004 0.000 2.891 93 T HA 0.184 4.536 4.350 0.004 0.000 0.296 93 T C 1.104 175.793 174.700 -0.019 0.000 1.025 93 T CA 1.356 63.445 62.100 -0.019 0.000 1.149 93 T CB 0.510 69.367 68.868 -0.020 0.000 1.007 93 T HN 0.861 nan 8.240 nan 0.000 0.528 94 G N 3.356 112.128 108.800 -0.048 0.000 2.352 94 G HA2 -0.163 3.799 3.960 0.004 0.000 0.204 94 G HA3 -0.163 3.799 3.960 0.004 0.000 0.204 94 G C -0.229 174.638 174.900 -0.055 0.000 1.004 94 G CA -0.087 44.979 45.100 -0.058 0.000 0.648 94 G HN 0.827 nan 8.290 nan 0.000 0.491 95 D N 2.293 122.665 120.400 -0.046 0.000 2.450 95 D HA 0.419 5.061 4.640 0.004 0.000 0.247 95 D C 0.492 176.730 176.300 -0.103 0.000 1.162 95 D CA 0.806 54.764 54.000 -0.070 0.000 0.879 95 D CB 1.046 41.816 40.800 -0.050 0.000 1.163 95 D HN 0.144 nan 8.370 nan 0.000 0.472 96 T N 2.892 117.344 114.554 -0.169 0.000 2.817 96 T HA 0.415 4.767 4.350 0.004 0.000 0.293 96 T C 0.634 175.188 174.700 -0.242 0.000 0.964 96 T CA -0.278 61.697 62.100 -0.208 0.000 1.085 96 T CB 0.495 69.157 68.868 -0.344 0.000 0.921 96 T HN 0.170 nan 8.240 nan 0.000 0.502 97 I N 2.478 122.945 120.570 -0.171 0.000 2.418 97 I HA 0.275 4.447 4.170 0.004 0.000 0.287 97 I C 0.189 176.218 176.117 -0.146 0.000 1.008 97 I CA -0.410 60.787 61.300 -0.172 0.000 1.104 97 I CB 1.785 39.704 38.000 -0.136 0.000 1.264 97 I HN 0.500 nan 8.210 nan 0.000 0.438 98 S N 3.561 119.162 115.700 -0.166 0.000 2.508 98 S HA 0.896 5.368 4.470 0.004 0.000 0.284 98 S C 0.134 174.673 174.600 -0.102 0.000 1.192 98 S CA -0.399 57.731 58.200 -0.116 0.000 1.070 98 S CB 1.667 64.800 63.200 -0.111 0.000 1.004 98 S HN 0.893 nan 8.310 nan 0.000 0.493 99 G N 2.349 111.111 108.800 -0.064 0.000 2.428 99 G HA2 0.376 4.338 3.960 0.004 0.000 0.304 99 G HA3 0.376 4.338 3.960 0.004 0.000 0.304 99 G C -2.030 172.860 174.900 -0.016 0.000 1.303 99 G CA -0.817 44.254 45.100 -0.048 0.000 0.825 99 G HN 0.526 nan 8.290 nan 0.000 0.484 100 K N 0.010 120.411 120.400 0.002 0.000 2.118 100 K HA 0.708 5.030 4.320 0.004 0.000 0.254 100 K C -0.210 176.420 176.600 0.050 0.000 0.961 100 K CA -0.634 55.667 56.287 0.023 0.000 0.876 100 K CB 2.131 34.647 32.500 0.027 0.000 1.077 100 K HN 0.627 nan 8.250 nan 0.000 0.440 101 I N -1.280 119.333 120.570 0.072 0.000 2.934 101 I HA 0.579 4.751 4.170 0.004 0.000 0.306 101 I C -1.052 175.167 176.117 0.169 0.000 1.110 101 I CA -1.336 60.041 61.300 0.129 0.000 1.019 101 I CB 2.317 40.406 38.000 0.150 0.000 1.227 101 I HN 0.634 nan 8.210 nan 0.000 0.434 102 R N 2.610 123.233 120.500 0.205 0.000 2.740 102 R HA 0.756 5.098 4.340 0.004 0.000 0.282 102 R C -3.092 173.327 176.300 0.199 0.000 0.969 102 R CA -1.824 54.384 56.100 0.181 0.000 0.918 102 R CB 1.240 31.603 30.300 0.105 0.000 1.175 102 R HN 0.302 nan 8.270 nan 0.000 0.464 103 P HA 0.044 nan 4.420 nan 0.000 0.269 103 P C -2.430 174.740 177.300 -0.217 0.000 1.211 103 P CA -0.845 62.154 63.100 -0.168 0.000 0.781 103 P CB -0.101 31.553 31.700 -0.076 0.000 0.877 104 P HA 0.106 nan 4.420 nan 0.000 0.266 104 P C -0.269 176.926 177.300 -0.175 0.000 1.215 104 P CA 0.275 63.221 63.100 -0.256 0.000 0.763 104 P CB 0.242 31.746 31.700 -0.326 0.000 0.806 105 K N 2.471 122.797 120.400 -0.124 0.000 2.380 105 K HA 0.017 4.339 4.320 0.004 0.000 0.267 105 K C 0.270 176.804 176.600 -0.109 0.000 0.990 105 K CA -0.014 56.216 56.287 -0.095 0.000 0.946 105 K CB 0.190 32.647 32.500 -0.072 0.000 0.937 105 K HN 0.455 nan 8.250 nan 0.000 0.491 106 E N 0.659 120.806 120.200 -0.088 0.000 2.820 106 E HA -0.129 4.223 4.350 0.004 0.000 0.251 106 E C 0.805 177.347 176.600 -0.097 0.000 0.944 106 E CA 0.908 57.256 56.400 -0.087 0.000 0.955 106 E CB -0.046 29.616 29.700 -0.064 0.000 0.904 106 E HN 0.842 nan 8.360 nan 0.000 0.513 107 G N 2.877 111.610 108.800 -0.113 0.000 2.157 107 G HA2 -0.313 3.649 3.960 0.004 0.000 0.248 107 G HA3 -0.313 3.649 3.960 0.004 0.000 0.248 107 G C 0.279 175.085 174.900 -0.156 0.000 0.979 107 G CA 0.279 45.307 45.100 -0.120 0.000 0.650 107 G HN 0.553 nan 8.290 nan 0.000 0.529 108 E N -0.886 119.205 120.200 -0.182 0.000 2.849 108 E HA 0.589 4.942 4.350 0.004 0.000 0.257 108 E C 1.625 178.036 176.600 -0.316 0.000 1.306 108 E CA -0.828 55.433 56.400 -0.233 0.000 1.058 108 E CB 0.557 30.132 29.700 -0.209 0.000 1.249 108 E HN 0.219 nan 8.360 nan 0.000 0.638 109 R N -0.634 119.637 120.500 -0.381 0.000 2.005 109 R HA 0.137 4.479 4.340 0.004 0.000 0.213 109 R C 0.110 175.941 176.300 -0.783 0.000 1.308 109 R CA 0.809 56.567 56.100 -0.570 0.000 1.022 109 R CB 0.124 30.183 30.300 -0.402 0.000 0.883 109 R HN 0.395 nan 8.270 nan 0.000 0.470 110 Y N -1.839 118.430 120.300 -0.052 0.000 2.829 110 Y HA 0.294 4.846 4.550 0.003 0.000 0.322 110 Y C -0.682 175.224 175.900 0.010 0.000 1.357 110 Y CA -1.357 56.751 58.100 0.013 0.000 1.081 110 Y CB 0.473 39.038 38.460 0.175 0.000 1.339 110 Y HN -0.105 nan 8.280 nan 0.000 0.469 111 F N 1.900 122.014 119.950 0.273 0.000 2.519 111 F HA 0.328 4.858 4.527 0.003 0.000 0.381 111 F C 0.777 176.715 175.800 0.229 0.000 1.076 111 F CA 0.036 58.147 58.000 0.185 0.000 1.095 111 F CB -0.420 38.662 39.000 0.138 0.000 1.046 111 F HN 0.397 nan 8.300 nan 0.000 0.559 112 A N 4.376 127.387 122.820 0.318 0.000 2.302 112 A HA 0.558 4.880 4.320 0.004 0.000 0.285 112 A C -0.695 177.039 177.584 0.250 0.000 1.105 112 A CA -0.748 51.492 52.037 0.337 0.000 0.816 112 A CB 0.678 19.860 19.000 0.304 0.000 1.067 112 A HN 0.677 nan 8.150 nan 0.000 0.489 113 L N 1.536 122.878 121.223 0.199 0.000 2.380 113 L HA 0.364 4.706 4.340 0.004 0.000 0.273 113 L C 0.547 177.481 176.870 0.105 0.000 1.138 113 L CA 0.308 55.219 54.840 0.119 0.000 0.832 113 L CB 0.680 42.773 42.059 0.058 0.000 1.124 113 L HN 0.783 nan 8.230 nan 0.000 0.454 114 L N 3.160 124.435 121.223 0.086 0.000 2.435 114 L HA 0.339 4.681 4.340 0.004 0.000 0.195 114 L C 0.294 177.204 176.870 0.067 0.000 1.072 114 L CA 0.195 55.083 54.840 0.079 0.000 0.833 114 L CB 0.213 42.318 42.059 0.077 0.000 1.081 114 L HN 0.593 nan 8.230 nan 0.000 0.485 115 K N 0.328 120.755 120.400 0.045 0.000 2.640 115 K HA 0.335 4.657 4.320 0.004 0.000 0.245 115 K C -1.164 175.424 176.600 -0.020 0.000 0.962 115 K CA -0.555 55.754 56.287 0.036 0.000 0.896 115 K CB 2.385 34.908 32.500 0.039 0.000 1.147 115 K HN -0.185 nan 8.250 nan 0.000 0.445 116 V N 3.650 123.517 119.914 -0.078 0.000 2.557 116 V HA -0.092 4.030 4.120 0.004 0.000 0.301 116 V C 0.732 176.710 176.094 -0.193 0.000 1.026 116 V CA 0.450 62.600 62.300 -0.250 0.000 1.137 116 V CB 0.332 31.735 31.823 -0.701 0.000 0.917 116 V HN 0.741 nan 8.190 nan 0.000 0.484 117 N N 2.905 121.508 118.700 -0.162 0.000 2.607 117 N HA 0.141 4.883 4.740 0.004 0.000 0.207 117 N C 0.404 175.849 175.510 -0.108 0.000 1.040 117 N CA 0.385 53.376 53.050 -0.099 0.000 0.947 117 N CB 0.411 38.862 38.487 -0.060 0.000 1.293 117 N HN 0.751 nan 8.380 nan 0.000 0.446 118 E N 0.372 120.491 120.200 -0.134 0.000 2.210 118 E HA 0.420 4.773 4.350 0.004 0.000 0.266 118 E C -1.349 175.131 176.600 -0.199 0.000 0.883 118 E CA -0.416 55.904 56.400 -0.133 0.000 0.761 118 E CB 2.752 32.382 29.700 -0.117 0.000 1.156 118 E HN -0.218 nan 8.360 nan 0.000 0.412 119 V N 5.158 124.974 119.914 -0.165 0.000 2.313 119 V HA 0.143 4.265 4.120 0.004 0.000 0.278 119 V C -0.383 175.619 176.094 -0.153 0.000 1.017 119 V CA -0.681 61.519 62.300 -0.167 0.000 0.823 119 V CB 0.908 32.663 31.823 -0.113 0.000 1.010 119 V HN 0.784 nan 8.190 nan 0.000 0.443 120 N N 5.351 123.848 118.700 -0.340 0.000 2.727 120 N HA -0.236 4.506 4.740 0.004 0.000 0.251 120 N C -0.033 175.280 175.510 -0.329 0.000 1.040 120 N CA 0.869 53.627 53.050 -0.487 0.000 0.712 120 N CB -1.234 36.962 38.487 -0.485 0.000 0.912 120 N HN 0.758 nan 8.380 nan 0.000 0.545 121 F N -2.808 117.073 119.950 -0.115 0.000 3.080 121 F HA -0.272 4.257 4.527 0.004 0.000 0.292 121 F C 0.759 176.555 175.800 -0.006 0.000 0.891 121 F CA 1.155 59.115 58.000 -0.066 0.000 1.086 121 F CB -1.300 37.649 39.000 -0.084 0.000 1.095 121 F HN 0.370 nan 8.300 nan 0.000 0.633 122 D N -0.677 119.789 120.400 0.110 0.000 2.692 122 D HA 0.289 4.931 4.640 0.004 0.000 0.303 122 D C -0.600 175.743 176.300 0.072 0.000 1.278 122 D CA -0.804 53.276 54.000 0.134 0.000 0.852 122 D CB 1.455 42.398 40.800 0.240 0.000 1.375 122 D HN -0.004 nan 8.370 nan 0.000 0.453 123 K N 1.260 121.706 120.400 0.075 0.000 2.448 123 K HA 0.135 4.457 4.320 0.004 0.000 0.278 123 K C -1.592 175.047 176.600 0.065 0.000 1.009 123 K CA -0.927 55.396 56.287 0.060 0.000 0.995 123 K CB 0.841 33.382 32.500 0.068 0.000 0.917 123 K HN 0.118 nan 8.250 nan 0.000 0.481 124 P HA -0.222 nan 4.420 nan 0.000 0.216 124 P C 0.327 177.779 177.300 0.254 0.000 1.154 124 P CA 1.336 64.444 63.100 0.013 0.000 0.865 124 P CB 0.264 31.904 31.700 -0.100 0.000 0.789 125 E N -0.961 119.390 120.200 0.251 0.000 2.463 125 E HA 0.060 4.412 4.350 0.004 0.000 0.191 125 E C 0.172 176.838 176.600 0.110 0.000 1.083 125 E CA 0.268 56.784 56.400 0.194 0.000 0.872 125 E CB -0.669 29.110 29.700 0.131 0.000 0.966 125 E HN 0.349 nan 8.360 nan 0.000 0.491 130 K N 1.139 121.529 120.400 -0.017 0.000 2.138 130 K HA 0.520 4.842 4.320 0.004 0.000 0.251 130 K C 0.328 176.950 176.600 0.036 0.000 1.015 130 K CA -0.390 55.905 56.287 0.013 0.000 0.917 130 K CB 1.191 33.696 32.500 0.007 0.000 1.021 130 K HN 0.404 nan 8.250 nan 0.000 0.485 131 I N 2.517 123.134 120.570 0.079 0.000 2.474 131 I HA -0.044 4.128 4.170 0.004 0.000 0.287 131 I C 1.724 177.879 176.117 0.064 0.000 1.048 131 I CA -0.238 61.145 61.300 0.137 0.000 1.383 131 I CB 0.619 38.812 38.000 0.321 0.000 1.412 131 I HN 0.623 nan 8.210 nan 0.000 0.531 132 L N 5.512 126.683 121.223 -0.087 0.000 2.034 132 L HA -0.285 4.057 4.340 0.004 0.000 0.217 132 L C 2.145 178.919 176.870 -0.160 0.000 1.077 132 L CA 2.195 56.909 54.840 -0.210 0.000 0.769 132 L CB -0.324 41.486 42.059 -0.414 0.000 0.890 132 L HN 0.550 nan 8.230 nan 0.000 0.435 133 F N 0.440 120.380 119.950 -0.018 0.000 2.214 133 F HA -0.260 4.269 4.527 0.003 0.000 0.302 133 F C 1.917 177.707 175.800 -0.016 0.000 1.063 133 F CA 1.605 59.594 58.000 -0.018 0.000 1.319 133 F CB -0.614 38.378 39.000 -0.014 0.000 1.046 133 F HN 0.380 nan 8.300 nan 0.000 0.505 134 E N -0.713 119.571 120.200 0.140 0.000 2.685 134 E HA 0.166 4.518 4.350 0.004 0.000 0.208 134 E C -0.535 176.082 176.600 0.029 0.000 0.996 134 E CA -0.318 56.127 56.400 0.075 0.000 1.054 134 E CB -0.253 29.490 29.700 0.072 0.000 1.075 134 E HN 0.200 nan 8.360 nan 0.000 0.460 135 N N 1.459 120.162 118.700 0.005 0.000 2.487 135 N HA 0.323 5.065 4.740 0.004 0.000 0.292 135 N C -0.210 175.291 175.510 -0.016 0.000 1.108 135 N CA -0.472 52.569 53.050 -0.014 0.000 0.956 135 N CB 1.361 39.827 38.487 -0.034 0.000 1.176 135 N HN 0.113 nan 8.380 nan 0.000 0.484 136 L N 0.531 121.744 121.223 -0.016 0.000 2.439 136 L HA 0.280 4.623 4.340 0.004 0.000 0.269 136 L C 0.875 177.729 176.870 -0.027 0.000 1.179 136 L CA -0.240 54.590 54.840 -0.017 0.000 0.828 136 L CB 0.268 42.318 42.059 -0.014 0.000 1.106 136 L HN 0.573 nan 8.230 nan 0.000 0.467 137 T N -0.290 114.247 114.554 -0.028 0.000 3.053 137 T HA 0.508 4.860 4.350 0.004 0.000 0.363 137 T C -2.217 172.462 174.700 -0.035 0.000 1.239 137 T CA -1.692 60.385 62.100 -0.037 0.000 1.071 137 T CB 0.691 69.534 68.868 -0.042 0.000 1.089 137 T HN 0.246 nan 8.240 nan 0.000 0.527 138 P HA 0.199 nan 4.420 nan 0.000 0.273 138 P C 0.534 177.811 177.300 -0.039 0.000 1.250 138 P CA -0.881 62.200 63.100 -0.032 0.000 0.793 138 P CB 0.493 32.176 31.700 -0.029 0.000 1.011 139 L N 1.405 122.607 121.223 -0.036 0.000 2.949 139 L HA 0.029 4.371 4.340 0.004 0.000 0.263 139 L C 1.559 178.403 176.870 -0.043 0.000 1.190 139 L CA 1.281 56.098 54.840 -0.039 0.000 1.022 139 L CB -2.598 39.441 42.059 -0.034 0.000 1.313 139 L HN 0.695 nan 8.230 nan 0.000 0.413 140 H N -2.278 116.764 119.070 -0.046 0.000 2.767 140 H HA -0.163 4.395 4.556 0.004 0.000 0.309 140 H C 0.890 176.192 175.328 -0.042 0.000 1.061 140 H CA 0.867 56.885 56.048 -0.050 0.000 1.166 140 H CB -2.159 27.565 29.762 -0.063 0.000 1.363 140 H HN 0.790 nan 8.280 nan 0.000 0.376 141 A N 1.712 124.510 122.820 -0.035 0.000 2.654 141 A HA 0.602 4.924 4.320 0.004 0.000 0.345 141 A C 0.135 177.704 177.584 -0.024 0.000 1.368 141 A CA 0.099 52.118 52.037 -0.030 0.000 0.895 141 A CB 0.035 19.018 19.000 -0.028 0.000 1.143 141 A HN 1.578 nan 8.150 nan 0.000 0.490 142 N N -0.111 118.575 118.700 -0.023 0.000 4.451 142 N HA 0.239 4.981 4.740 0.004 0.000 0.195 142 N C -0.788 174.711 175.510 -0.019 0.000 1.087 142 N CA 0.143 53.182 53.050 -0.018 0.000 1.025 142 N CB 0.122 38.599 38.487 -0.017 0.000 1.603 142 N HN 1.646 nan 8.380 nan 0.000 0.631 143 S N 0.052 115.745 115.700 -0.011 0.000 3.471 143 S HA -0.235 4.237 4.470 0.004 0.000 0.577 143 S C -0.134 174.452 174.600 -0.023 0.000 0.626 143 S CA 0.368 58.562 58.200 -0.010 0.000 1.399 143 S CB -0.808 62.384 63.200 -0.014 0.000 0.984 143 S HN 1.074 nan 8.310 nan 0.000 0.905 144 R N 3.176 123.670 120.500 -0.009 0.000 2.553 144 R HA 0.760 5.102 4.340 0.004 0.000 0.263 144 R C -0.408 175.869 176.300 -0.039 0.000 1.066 144 R CA -0.995 55.094 56.100 -0.018 0.000 1.135 144 R CB 0.465 30.771 30.300 0.009 0.000 1.148 144 R HN 0.729 nan 8.270 nan 0.000 0.558 145 L N 3.193 124.371 121.223 -0.075 0.000 2.337 145 L HA 0.485 4.827 4.340 0.004 0.000 0.269 145 L C 0.385 177.297 176.870 0.070 0.000 1.018 145 L CA -0.662 54.089 54.840 -0.148 0.000 0.876 145 L CB 1.336 43.160 42.059 -0.391 0.000 1.236 145 L HN 0.641 nan 8.230 nan 0.000 0.436 153 S N 0.621 116.276 115.700 -0.074 0.000 2.463 153 S HA 0.314 4.787 4.470 0.004 0.000 0.241 153 S C 2.260 176.808 174.600 -0.087 0.000 1.299 153 S CA 1.240 59.395 58.200 -0.076 0.000 0.979 153 S CB -0.170 62.981 63.200 -0.082 0.000 0.950 153 S HN 1.709 nan 8.310 nan 0.000 0.516 154 T N -1.663 112.823 114.554 -0.114 0.000 2.929 154 T HA -0.071 4.281 4.350 0.004 0.000 0.271 154 T C 1.424 176.051 174.700 -0.122 0.000 1.085 154 T CA 1.469 63.485 62.100 -0.139 0.000 1.125 154 T CB -0.889 67.827 68.868 -0.253 0.000 0.874 154 T HN 0.663 nan 8.240 nan 0.000 0.494 155 E N 1.235 121.366 120.200 -0.115 0.000 2.058 155 E HA -0.169 4.183 4.350 0.004 0.000 0.194 155 E C 2.016 178.574 176.600 -0.069 0.000 0.997 155 E CA 1.440 57.786 56.400 -0.090 0.000 0.801 155 E CB -0.263 29.384 29.700 -0.087 0.000 0.746 155 E HN 0.522 nan 8.360 nan 0.000 0.450 156 D N 0.241 120.595 120.400 -0.076 0.000 2.264 156 D HA -0.094 4.548 4.640 0.004 0.000 0.208 156 D C 1.750 178.029 176.300 -0.035 0.000 0.966 156 D CA 0.536 54.498 54.000 -0.064 0.000 0.864 156 D CB 0.057 40.810 40.800 -0.078 0.000 0.933 156 D HN 0.107 nan 8.370 nan 0.000 0.499 157 L N -0.357 120.844 121.223 -0.036 0.000 1.976 157 L HA -0.165 4.178 4.340 0.004 0.000 0.209 157 L C 2.517 179.394 176.870 0.012 0.000 1.071 157 L CA 1.455 56.287 54.840 -0.013 0.000 0.746 157 L CB -0.979 41.069 42.059 -0.019 0.000 0.890 157 L HN 0.062 nan 8.230 nan 0.000 0.432 158 T N 0.043 114.601 114.554 0.007 0.000 2.607 158 T HA -0.252 4.100 4.350 0.004 0.000 0.267 158 T C 1.907 176.628 174.700 0.036 0.000 1.049 158 T CA 1.677 63.796 62.100 0.031 0.000 1.162 158 T CB -0.320 68.561 68.868 0.021 0.000 0.863 158 T HN 0.469 nan 8.240 nan 0.000 0.424 159 A N 0.834 123.664 122.820 0.017 0.000 2.084 159 A HA -0.150 4.172 4.320 0.004 0.000 0.221 159 A C 2.309 179.915 177.584 0.037 0.000 1.161 159 A CA 1.684 53.735 52.037 0.023 0.000 0.653 159 A CB -0.435 18.565 19.000 -0.000 0.000 0.802 159 A HN 0.424 nan 8.150 nan 0.000 0.457 160 R N -1.513 119.006 120.500 0.033 0.000 2.146 160 R HA 0.098 4.441 4.340 0.004 0.000 0.206 160 R C 1.971 178.314 176.300 0.071 0.000 1.049 160 R CA 0.894 57.021 56.100 0.044 0.000 1.029 160 R CB -0.045 30.271 30.300 0.025 0.000 0.949 160 R HN 0.369 nan 8.270 nan 0.000 0.471 161 V N 1.743 121.703 119.914 0.076 0.000 2.307 161 V HA -0.247 3.876 4.120 0.004 0.000 0.245 161 V C 2.264 178.449 176.094 0.153 0.000 1.045 161 V CA 1.656 64.025 62.300 0.116 0.000 1.024 161 V CB -0.469 31.423 31.823 0.116 0.000 0.651 161 V HN 0.301 nan 8.190 nan 0.000 0.449 162 L N 0.359 121.652 121.223 0.117 0.000 1.990 162 L HA -0.288 4.054 4.340 0.004 0.000 0.213 162 L C 2.207 179.142 176.870 0.108 0.000 1.072 162 L CA 2.574 57.479 54.840 0.108 0.000 0.755 162 L CB -0.562 41.545 42.059 0.080 0.000 0.889 162 L HN 0.340 nan 8.230 nan 0.000 0.432 163 D N -0.819 119.639 120.400 0.096 0.000 2.221 163 D HA -0.186 4.456 4.640 0.004 0.000 0.204 163 D C 2.153 178.522 176.300 0.115 0.000 0.982 163 D CA 1.126 55.181 54.000 0.091 0.000 0.857 163 D CB -0.000 40.847 40.800 0.079 0.000 0.934 163 D HN 0.394 nan 8.370 nan 0.000 0.475 164 L N -0.735 120.583 121.223 0.158 0.000 2.249 164 L HA 0.133 4.476 4.340 0.004 0.000 0.207 164 L C 2.258 179.316 176.870 0.312 0.000 1.090 164 L CA 0.721 55.696 54.840 0.224 0.000 0.802 164 L CB -0.184 42.014 42.059 0.231 0.000 0.947 164 L HN 0.035 nan 8.230 nan 0.000 0.453 165 A N -0.330 122.660 122.820 0.283 0.000 1.878 165 A HA -0.014 4.308 4.320 0.004 0.000 0.213 165 A C 1.192 178.781 177.584 0.009 0.000 1.192 165 A CA 1.171 53.275 52.037 0.113 0.000 0.619 165 A CB -0.061 19.027 19.000 0.148 0.000 0.837 165 A HN 0.394 nan 8.150 nan 0.000 0.446 166 S N -0.342 115.392 115.700 0.057 0.000 2.312 166 S HA 0.506 4.978 4.470 0.004 0.000 0.173 166 S C -3.209 171.418 174.600 0.045 0.000 1.488 166 S CA -1.478 56.745 58.200 0.037 0.000 1.239 166 S CB 0.808 64.030 63.200 0.037 0.000 1.215 166 S HN 0.054 nan 8.310 nan 0.000 0.438 167 P HA 0.152 nan 4.420 nan 0.000 0.261 167 P C -0.558 176.754 177.300 0.021 0.000 1.183 167 P CA 0.298 63.420 63.100 0.036 0.000 0.761 167 P CB 0.265 31.984 31.700 0.032 0.000 0.785 168 I N 2.564 123.144 120.570 0.016 0.000 2.412 168 I HA 0.537 4.709 4.170 0.004 0.000 0.296 168 I C 1.048 177.150 176.117 -0.025 0.000 0.987 168 I CA -0.070 61.229 61.300 -0.001 0.000 1.180 168 I CB 1.873 39.876 38.000 0.005 0.000 1.340 168 I HN 0.371 nan 8.210 nan 0.000 0.455 169 G N 4.341 113.119 108.800 -0.037 0.000 2.685 169 G HA2 0.528 4.490 3.960 0.004 0.000 0.298 169 G HA3 0.528 4.490 3.960 0.004 0.000 0.298 169 G C -0.820 174.037 174.900 -0.071 0.000 1.277 169 G CA -0.918 44.150 45.100 -0.054 0.000 0.986 169 G HN 0.495 nan 8.290 nan 0.000 0.487 170 R N -0.147 120.306 120.500 -0.078 0.000 2.457 170 R HA 0.387 4.729 4.340 0.004 0.000 0.335 170 R C 1.134 177.394 176.300 -0.067 0.000 1.003 170 R CA 1.495 57.548 56.100 -0.078 0.000 1.003 170 R CB 0.209 30.467 30.300 -0.070 0.000 0.950 170 R HN 1.179 nan 8.270 nan 0.000 0.428 171 G N 1.810 110.567 108.800 -0.072 0.000 2.168 171 G HA2 -0.209 3.753 3.960 0.004 0.000 0.197 171 G HA3 -0.209 3.753 3.960 0.004 0.000 0.197 171 G C -0.016 174.829 174.900 -0.092 0.000 0.997 171 G CA -0.702 44.350 45.100 -0.080 0.000 0.658 171 G HN 0.469 nan 8.290 nan 0.000 0.513 172 Q N -0.101 119.652 119.800 -0.079 0.000 2.361 172 Q HA 0.257 4.599 4.340 0.004 0.000 0.276 172 Q C 0.562 176.485 176.000 -0.127 0.000 1.022 172 Q CA 0.195 55.950 55.803 -0.081 0.000 0.898 172 Q CB 0.789 29.500 28.738 -0.044 0.000 1.246 172 Q HN 0.455 nan 8.270 nan 0.000 0.410 173 R N 0.986 121.372 120.500 -0.190 0.000 2.369 173 R HA 0.401 4.743 4.340 0.004 0.000 0.310 173 R C -0.308 175.895 176.300 -0.162 0.000 1.141 173 R CA -0.113 55.748 56.100 -0.398 0.000 1.116 173 R CB 0.329 30.262 30.300 -0.612 0.000 1.135 173 R HN 0.646 nan 8.270 nan 0.000 0.529 174 G N 2.542 111.374 108.800 0.053 0.000 2.400 174 G HA2 0.527 4.489 3.960 0.004 0.000 0.333 174 G HA3 0.527 4.489 3.960 0.004 0.000 0.333 174 G C -1.686 173.452 174.900 0.396 0.000 1.143 174 G CA -0.452 44.763 45.100 0.193 0.000 0.914 174 G HN 0.357 nan 8.290 nan 0.000 0.480 175 L N 1.669 123.049 121.223 0.263 0.000 2.409 175 L HA 0.582 4.924 4.340 0.004 0.000 0.272 175 L C -0.637 176.255 176.870 0.036 0.000 0.980 175 L CA -0.643 54.308 54.840 0.184 0.000 0.826 175 L CB 1.849 44.039 42.059 0.219 0.000 1.268 175 L HN 0.451 nan 8.230 nan 0.000 0.407 176 I N 5.578 126.141 120.570 -0.013 0.000 2.359 176 I HA 0.292 4.464 4.170 0.004 0.000 0.284 176 I C -0.481 175.559 176.117 -0.129 0.000 1.018 176 I CA -0.830 60.430 61.300 -0.067 0.000 1.173 176 I CB 1.574 39.557 38.000 -0.028 0.000 1.326 176 I HN 0.182 nan 8.210 nan 0.000 0.462 177 V N 6.355 126.131 119.914 -0.230 0.000 2.405 177 V HA 0.388 4.510 4.120 0.004 0.000 0.264 177 V C 0.630 176.609 176.094 -0.192 0.000 1.048 177 V CA -0.119 62.011 62.300 -0.282 0.000 0.966 177 V CB 0.774 32.348 31.823 -0.415 0.000 1.015 177 V HN 0.799 nan 8.190 nan 0.000 0.477 178 A N 8.279 130.996 122.820 -0.172 0.000 2.330 178 A HA 0.892 5.214 4.320 0.004 0.000 0.313 178 A C -2.767 174.752 177.584 -0.108 0.000 1.124 178 A CA -1.886 50.087 52.037 -0.107 0.000 0.774 178 A CB 1.529 20.484 19.000 -0.074 0.000 1.198 178 A HN 0.604 nan 8.150 nan 0.000 0.465 179 P HA 0.364 nan 4.420 nan 0.000 0.274 179 P C -2.620 174.649 177.300 -0.051 0.000 1.246 179 P CA -1.158 61.904 63.100 -0.063 0.000 0.795 179 P CB -0.158 31.519 31.700 -0.039 0.000 1.006 180 P HA 0.076 nan 4.420 nan 0.000 0.272 180 P C -0.551 176.734 177.300 -0.026 0.000 1.223 180 P CA -0.044 63.033 63.100 -0.038 0.000 0.784 180 P CB 0.028 31.706 31.700 -0.038 0.000 0.923 181 K N 0.230 120.619 120.400 -0.019 0.000 3.257 181 K HA -0.177 4.145 4.320 0.004 0.000 0.270 181 K C 0.241 176.838 176.600 -0.005 0.000 0.984 181 K CA 0.739 57.020 56.287 -0.009 0.000 0.739 181 K CB -2.547 29.946 32.500 -0.012 0.000 1.351 181 K HN 0.568 nan 8.250 nan 0.000 0.463 182 A N 0.038 122.857 122.820 -0.001 0.000 2.545 182 A HA 0.522 4.844 4.320 0.004 0.000 0.263 182 A C 1.341 178.941 177.584 0.026 0.000 1.202 182 A CA 0.775 52.817 52.037 0.008 0.000 0.959 182 A CB 0.577 19.578 19.000 0.002 0.000 1.124 182 A HN 1.118 nan 8.150 nan 0.000 0.543 183 G N 0.939 109.755 108.800 0.027 0.000 2.132 183 G HA2 -0.316 3.646 3.960 0.004 0.000 0.228 183 G HA3 -0.316 3.646 3.960 0.004 0.000 0.228 183 G C 0.945 175.864 174.900 0.031 0.000 1.000 183 G CA 0.835 45.961 45.100 0.043 0.000 0.693 183 G HN 0.729 nan 8.290 nan 0.000 0.515 184 K N -0.186 120.222 120.400 0.014 0.000 2.152 184 K HA -0.057 4.265 4.320 0.004 0.000 0.206 184 K C 1.502 178.107 176.600 0.009 0.000 1.048 184 K CA 1.660 57.950 56.287 0.005 0.000 0.933 184 K CB -0.239 32.252 32.500 -0.015 0.000 0.721 184 K HN 0.382 nan 8.250 nan 0.000 0.447 188 L N 0.253 121.491 121.223 0.026 0.000 1.994 188 L HA -0.190 4.152 4.340 0.004 0.000 0.208 188 L C 2.306 179.194 176.870 0.029 0.000 1.071 188 L CA 2.167 57.024 54.840 0.029 0.000 0.745 188 L CB -0.344 41.730 42.059 0.024 0.000 0.892 188 L HN 0.456 nan 8.230 nan 0.000 0.431 189 Q N -0.395 119.419 119.800 0.024 0.000 2.112 189 Q HA -0.260 4.083 4.340 0.004 0.000 0.206 189 Q C 2.099 178.112 176.000 0.022 0.000 0.987 189 Q CA 1.652 57.468 55.803 0.022 0.000 0.858 189 Q CB -0.197 28.550 28.738 0.015 0.000 0.905 189 Q HN 0.442 nan 8.270 nan 0.000 0.420 190 N N 0.403 119.114 118.700 0.019 0.000 2.120 190 N HA -0.150 4.593 4.740 0.004 0.000 0.188 190 N C 1.646 177.173 175.510 0.028 0.000 1.024 190 N CA 1.128 54.187 53.050 0.015 0.000 0.852 190 N CB -0.005 38.489 38.487 0.012 0.000 1.003 190 N HN 0.249 nan 8.380 nan 0.000 0.424 191 I N 0.827 121.420 120.570 0.038 0.000 2.439 191 I HA -0.141 4.031 4.170 0.004 0.000 0.251 191 I C 2.388 178.540 176.117 0.059 0.000 1.139 191 I CA 0.634 61.964 61.300 0.050 0.000 1.438 191 I CB -0.173 37.857 38.000 0.050 0.000 1.085 191 I HN 0.047 nan 8.210 nan 0.000 0.427 192 A N 0.185 123.036 122.820 0.051 0.000 1.898 192 A HA -0.229 4.093 4.320 0.004 0.000 0.216 192 A C 2.287 179.909 177.584 0.062 0.000 1.181 192 A CA 1.492 53.561 52.037 0.055 0.000 0.620 192 A CB -0.505 18.522 19.000 0.044 0.000 0.819 192 A HN 0.405 nan 8.150 nan 0.000 0.442 193 Q N -0.965 118.867 119.800 0.053 0.000 2.079 193 Q HA -0.107 4.235 4.340 0.004 0.000 0.200 193 Q C 2.453 178.505 176.000 0.087 0.000 0.974 193 Q CA 1.599 57.438 55.803 0.059 0.000 0.840 193 Q CB -0.188 28.566 28.738 0.027 0.000 0.898 193 Q HN 0.634 nan 8.270 nan 0.000 0.430 194 S N -0.086 115.656 115.700 0.069 0.000 2.399 194 S HA -0.092 4.380 4.470 0.004 0.000 0.231 194 S C 1.781 176.479 174.600 0.163 0.000 1.022 194 S CA 0.773 59.028 58.200 0.090 0.000 0.983 194 S CB -0.107 63.133 63.200 0.067 0.000 0.803 194 S HN 0.300 nan 8.310 nan 0.000 0.480 195 I N 1.046 121.708 120.570 0.154 0.000 2.233 195 I HA -0.063 4.109 4.170 0.004 0.000 0.243 195 I C 2.657 178.873 176.117 0.164 0.000 1.093 195 I CA 1.051 62.470 61.300 0.199 0.000 1.380 195 I CB -0.445 37.632 38.000 0.129 0.000 1.067 195 I HN 0.352 nan 8.210 nan 0.000 0.413 196 A N -0.487 122.403 122.820 0.117 0.000 2.067 196 A HA -0.238 4.085 4.320 0.004 0.000 0.219 196 A C 2.141 179.770 177.584 0.074 0.000 1.158 196 A CA 1.141 53.226 52.037 0.081 0.000 0.661 196 A CB -0.684 18.355 19.000 0.065 0.000 0.801 196 A HN 0.523 nan 8.150 nan 0.000 0.452 197 Y N 0.393 120.685 120.300 -0.013 0.000 2.231 197 Y HA -0.025 4.527 4.550 0.004 0.000 0.294 197 Y C 2.193 178.032 175.900 -0.102 0.000 1.120 197 Y CA 1.914 59.987 58.100 -0.044 0.000 1.141 197 Y CB 0.027 38.467 38.460 -0.033 0.000 1.022 197 Y HN 0.377 nan 8.280 nan 0.000 0.523 198 N N -1.844 116.874 118.700 0.029 0.000 2.409 198 N HA -0.040 4.702 4.740 0.004 0.000 0.174 198 N C -0.390 174.727 175.510 -0.654 0.000 1.037 198 N CA 0.502 53.354 53.050 -0.330 0.000 0.898 198 N CB 0.200 38.416 38.487 -0.452 0.000 1.010 198 N HN 0.342 nan 8.380 nan 0.000 0.445 199 H N -0.298 118.786 119.070 0.024 0.000 2.535 199 H HA 0.226 4.784 4.556 0.004 0.000 0.232 199 H C -1.994 173.326 175.328 -0.013 0.000 1.405 199 H CA -1.261 54.788 56.048 0.002 0.000 1.224 199 H CB 1.154 30.923 29.762 0.011 0.000 1.763 199 H HN 0.152 nan 8.280 nan 0.000 0.529 200 P HA -0.134 nan 4.420 nan 0.000 0.225 200 P C 1.512 178.808 177.300 -0.006 0.000 1.148 200 P CA 1.008 64.104 63.100 -0.007 0.000 0.779 200 P CB 0.275 31.944 31.700 -0.052 0.000 0.780 201 D N -1.447 118.961 120.400 0.012 0.000 2.264 201 D HA -0.096 4.547 4.640 0.004 0.000 0.208 201 D C 0.000 176.299 176.300 -0.003 0.000 0.966 201 D CA 0.386 54.386 54.000 -0.000 0.000 0.864 201 D CB -0.643 40.167 40.800 0.018 0.000 0.933 201 D HN 0.108 nan 8.370 nan 0.000 0.499 202 C N 1.443 120.758 119.300 0.024 0.000 2.388 202 C HA 0.350 4.812 4.460 0.004 0.000 0.362 202 C C 0.601 175.585 174.990 -0.010 0.000 1.266 202 C CA -0.967 58.053 59.018 0.004 0.000 2.028 202 C CB 1.346 29.092 27.740 0.010 0.000 2.440 202 C HN 0.088 nan 8.230 nan 0.000 0.547 203 V N 5.548 125.446 119.914 -0.026 0.000 2.381 203 V HA 0.098 4.220 4.120 0.004 0.000 0.257 203 V C 0.285 176.380 176.094 0.003 0.000 1.057 203 V CA 0.143 62.428 62.300 -0.025 0.000 1.013 203 V CB -0.513 31.290 31.823 -0.034 0.000 1.069 203 V HN 0.657 nan 8.190 nan 0.000 0.484 207 L N 6.777 128.061 121.223 0.101 0.000 2.325 207 L HA 0.811 5.153 4.340 0.004 0.000 0.281 207 L C -1.026 175.878 176.870 0.057 0.000 1.004 207 L CA -0.119 54.785 54.840 0.106 0.000 0.823 207 L CB 1.373 43.534 42.059 0.169 0.000 1.236 207 L HN 0.583 nan 8.230 nan 0.000 0.415 208 L N 6.112 127.362 121.223 0.045 0.000 2.356 208 L HA 0.502 4.844 4.340 0.004 0.000 0.277 208 L C 0.181 177.061 176.870 0.015 0.000 0.996 208 L CA -0.618 54.233 54.840 0.018 0.000 0.822 208 L CB 1.734 43.805 42.059 0.021 0.000 1.256 208 L HN 0.497 nan 8.230 nan 0.000 0.413 209 I N 0.459 121.006 120.570 -0.037 0.000 3.098 209 I HA 0.095 4.267 4.170 0.004 0.000 0.241 209 I C 0.794 176.818 176.117 -0.155 0.000 1.081 209 I CA 0.965 62.209 61.300 -0.092 0.000 1.487 209 I CB -0.061 37.815 38.000 -0.207 0.000 1.366 209 I HN 0.654 nan 8.210 nan 0.000 0.463 210 D N 1.603 121.896 120.400 -0.178 0.000 3.123 210 D HA 0.185 4.827 4.640 0.004 0.000 0.305 210 D C -0.088 176.263 176.300 0.084 0.000 1.373 210 D CA -0.017 53.927 54.000 -0.094 0.000 0.889 210 D CB 0.301 41.002 40.800 -0.166 0.000 1.070 210 D HN 0.117 nan 8.370 nan 0.000 0.494 211 E N -0.089 120.166 120.200 0.092 0.000 2.283 211 E HA 0.328 4.680 4.350 0.004 0.000 0.267 211 E C -0.124 176.585 176.600 0.181 0.000 1.045 211 E CA -0.563 55.901 56.400 0.107 0.000 0.884 211 E CB 0.969 30.700 29.700 0.050 0.000 1.106 211 E HN 0.041 nan 8.360 nan 0.000 0.408 212 R N 3.783 124.406 120.500 0.205 0.000 2.340 212 R HA 0.151 4.493 4.340 0.004 0.000 0.300 212 R C -1.798 174.539 176.300 0.063 0.000 1.069 212 R CA -1.419 54.822 56.100 0.235 0.000 0.984 212 R CB 0.365 30.820 30.300 0.259 0.000 1.003 212 R HN 0.465 nan 8.270 nan 0.000 0.459 213 P HA -0.308 nan 4.420 nan 0.000 0.215 213 P C 1.099 178.393 177.300 -0.010 0.000 1.163 213 P CA 1.436 64.506 63.100 -0.051 0.000 0.894 213 P CB 0.138 31.786 31.700 -0.086 0.000 0.791 214 E N 0.364 120.571 120.200 0.012 0.000 2.118 214 E HA -0.260 4.092 4.350 0.004 0.000 0.195 214 E C 1.826 178.436 176.600 0.017 0.000 0.992 214 E CA 1.590 57.999 56.400 0.015 0.000 0.804 214 E CB -0.948 28.768 29.700 0.026 0.000 0.741 214 E HN 0.227 nan 8.360 nan 0.000 0.458 215 E N 0.791 121.007 120.200 0.028 0.000 2.106 215 E HA -0.067 4.285 4.350 0.004 0.000 0.192 215 E C 2.182 178.792 176.600 0.016 0.000 0.984 215 E CA 1.011 57.426 56.400 0.025 0.000 0.806 215 E CB -0.055 29.666 29.700 0.036 0.000 0.750 215 E HN 0.150 nan 8.360 nan 0.000 0.458 216 V N 0.712 120.632 119.914 0.011 0.000 2.332 216 V HA -0.319 3.803 4.120 0.004 0.000 0.248 216 V C 2.531 178.624 176.094 -0.001 0.000 1.055 216 V CA 2.250 64.552 62.300 0.003 0.000 1.038 216 V CB -1.241 30.578 31.823 -0.008 0.000 0.651 216 V HN 0.571 nan 8.190 nan 0.000 0.450 217 T N -1.403 113.149 114.554 -0.004 0.000 2.701 217 T HA -0.194 4.158 4.350 0.004 0.000 0.263 217 T C 1.132 175.831 174.700 -0.001 0.000 1.040 217 T CA 1.136 63.233 62.100 -0.006 0.000 1.147 217 T CB -0.311 68.552 68.868 -0.008 0.000 0.865 217 T HN 0.632 nan 8.240 nan 0.000 0.426 221 R N 0.447 120.947 120.500 0.001 0.000 2.297 221 R HA 0.268 4.610 4.340 0.004 0.000 0.197 221 R C 1.740 178.043 176.300 0.005 0.000 0.943 221 R CA 0.405 56.505 56.100 0.001 0.000 1.038 221 R CB 0.495 30.794 30.300 -0.000 0.000 0.957 221 R HN 0.146 nan 8.270 nan 0.000 0.484 222 L N -0.428 120.800 121.223 0.009 0.000 2.388 222 L HA 0.177 4.519 4.340 0.004 0.000 0.209 222 L C 0.279 177.160 176.870 0.018 0.000 1.061 222 L CA 0.191 55.038 54.840 0.012 0.000 0.834 222 L CB 0.583 42.650 42.059 0.012 0.000 1.029 222 L HN -0.117 nan 8.230 nan 0.000 0.473 223 V N 1.676 121.601 119.914 0.018 0.000 2.432 223 V HA 0.071 4.193 4.120 0.004 0.000 0.271 223 V C 0.209 176.316 176.094 0.021 0.000 1.046 223 V CA -0.329 61.985 62.300 0.024 0.000 0.945 223 V CB 1.004 32.843 31.823 0.027 0.000 0.992 223 V HN 0.188 nan 8.190 nan 0.000 0.471 224 K N 4.798 125.213 120.400 0.024 0.000 2.150 224 K HA 0.581 4.903 4.320 0.004 0.000 0.261 224 K C 0.485 177.095 176.600 0.018 0.000 1.127 224 K CA 0.089 56.387 56.287 0.018 0.000 0.989 224 K CB 0.688 33.198 32.500 0.017 0.000 1.475 224 K HN 0.962 nan 8.250 nan 0.000 0.391 225 G N 1.415 110.225 108.800 0.016 0.000 2.335 225 G HA2 -0.003 3.960 3.960 0.004 0.000 0.291 225 G HA3 -0.003 3.960 3.960 0.004 0.000 0.291 225 G C -1.555 173.358 174.900 0.022 0.000 1.261 225 G CA -0.858 44.254 45.100 0.019 0.000 0.871 225 G HN 0.371 nan 8.290 nan 0.000 0.491 226 E N -0.650 119.571 120.200 0.035 0.000 2.289 226 E HA 0.488 4.840 4.350 0.004 0.000 0.278 226 E C -0.840 175.783 176.600 0.039 0.000 1.032 226 E CA -0.283 56.139 56.400 0.038 0.000 0.854 226 E CB 1.802 31.545 29.700 0.071 0.000 1.046 226 E HN 0.202 nan 8.360 nan 0.000 0.409 227 V N 5.449 125.373 119.914 0.017 0.000 2.305 227 V HA 0.154 4.276 4.120 0.004 0.000 0.275 227 V C -0.511 175.589 176.094 0.009 0.000 1.020 227 V CA -0.608 61.704 62.300 0.022 0.000 0.811 227 V CB 1.505 33.336 31.823 0.012 0.000 1.031 227 V HN 0.403 nan 8.190 nan 0.000 0.439 228 V N 4.647 124.589 119.914 0.046 0.000 2.383 228 V HA 0.842 4.965 4.120 0.004 0.000 0.275 228 V C 0.430 176.561 176.094 0.062 0.000 1.036 228 V CA -0.092 62.240 62.300 0.055 0.000 0.889 228 V CB 1.439 33.366 31.823 0.172 0.000 0.985 228 V HN 0.895 nan 8.190 nan 0.000 0.459 229 A N 4.185 127.026 122.820 0.035 0.000 2.475 229 A HA 0.910 5.232 4.320 0.004 0.000 0.301 229 A C -0.260 177.350 177.584 0.044 0.000 1.059 229 A CA -0.488 51.573 52.037 0.039 0.000 0.710 229 A CB 2.059 21.070 19.000 0.018 0.000 1.288 229 A HN 0.903 nan 8.150 nan 0.000 0.408 230 S N 0.255 116.005 115.700 0.083 0.000 2.607 230 S HA 0.885 5.357 4.470 0.004 0.000 0.303 230 S C -0.071 174.597 174.600 0.113 0.000 1.086 230 S CA -0.067 58.191 58.200 0.098 0.000 0.995 230 S CB 1.528 64.843 63.200 0.193 0.000 1.084 230 S HN 1.513 nan 8.310 nan 0.000 0.507 231 T N -1.109 113.477 114.554 0.053 0.000 2.932 231 T HA 0.508 4.860 4.350 0.004 0.000 0.289 231 T C 0.838 175.562 174.700 0.039 0.000 1.039 231 T CA -0.902 61.187 62.100 -0.018 0.000 1.024 231 T CB 0.638 69.382 68.868 -0.206 0.000 1.090 231 T HN 0.763 nan 8.240 nan 0.000 0.496 232 F N 0.310 120.320 119.950 0.099 0.000 2.287 232 F HA -0.062 4.467 4.527 0.003 0.000 0.301 232 F C 1.479 177.323 175.800 0.073 0.000 1.069 232 F CA 1.077 59.134 58.000 0.096 0.000 1.372 232 F CB -1.341 37.680 39.000 0.036 0.000 1.056 232 F HN 0.473 nan 8.300 nan 0.000 0.523 233 D N 0.756 120.891 120.400 -0.441 0.000 2.172 233 D HA -0.163 4.480 4.640 0.004 0.000 0.196 233 D C 0.771 177.007 176.300 -0.106 0.000 0.999 233 D CA 1.359 55.188 54.000 -0.285 0.000 0.856 233 D CB -0.168 40.415 40.800 -0.362 0.000 0.934 233 D HN 0.615 nan 8.370 nan 0.000 0.453 234 E N 0.329 120.464 120.200 -0.108 0.000 2.250 234 E HA 0.384 4.736 4.350 0.004 0.000 0.265 234 E C -2.320 174.167 176.600 -0.189 0.000 1.033 234 E CA -1.927 54.375 56.400 -0.164 0.000 0.888 234 E CB 0.720 30.279 29.700 -0.235 0.000 1.151 234 E HN -0.025 nan 8.360 nan 0.000 0.412 235 P HA -0.024 nan 4.420 nan 0.000 0.270 235 P C 0.121 177.272 177.300 -0.248 0.000 1.223 235 P CA 0.104 63.122 63.100 -0.137 0.000 0.785 235 P CB 0.506 32.149 31.700 -0.094 0.000 0.923 236 A N 1.709 124.486 122.820 -0.072 0.000 1.978 236 A HA -0.213 4.109 4.320 0.004 0.000 0.220 236 A C 2.238 179.772 177.584 -0.082 0.000 1.170 236 A CA 2.324 54.379 52.037 0.031 0.000 0.636 236 A CB -1.773 17.263 19.000 0.060 0.000 0.810 236 A HN 0.646 nan 8.150 nan 0.000 0.448 237 S N 0.008 115.648 115.700 -0.101 0.000 2.370 237 S HA -0.277 4.195 4.470 0.004 0.000 0.226 237 S C 2.047 176.562 174.600 -0.140 0.000 1.033 237 S CA 1.680 59.819 58.200 -0.102 0.000 1.011 237 S CB -0.426 62.735 63.200 -0.065 0.000 0.852 237 S HN 0.517 nan 8.310 nan 0.000 0.457 238 R N 1.228 121.602 120.500 -0.211 0.000 2.081 238 R HA -0.091 4.251 4.340 0.004 0.000 0.235 238 R C 2.319 178.494 176.300 -0.208 0.000 1.131 238 R CA 2.063 58.028 56.100 -0.224 0.000 0.960 238 R CB -1.000 29.130 30.300 -0.284 0.000 0.856 238 R HN 0.660 nan 8.270 nan 0.000 0.436 239 H N -0.423 118.599 119.070 -0.079 0.000 2.270 239 H HA -0.083 4.475 4.556 0.003 0.000 0.299 239 H C 2.167 177.400 175.328 -0.157 0.000 1.077 239 H CA 1.885 57.873 56.048 -0.101 0.000 1.294 239 H CB -0.825 28.867 29.762 -0.117 0.000 1.371 239 H HN 0.060 nan 8.280 nan 0.000 0.491 240 V N 1.539 121.370 119.914 -0.139 0.000 2.277 240 V HA -0.348 3.774 4.120 0.004 0.000 0.253 240 V C 2.724 178.737 176.094 -0.136 0.000 1.067 240 V CA 2.405 64.481 62.300 -0.373 0.000 1.047 240 V CB -0.811 30.698 31.823 -0.523 0.000 0.649 240 V HN 0.450 nan 8.190 nan 0.000 0.447 241 Q N -0.176 119.580 119.800 -0.073 0.000 2.002 241 Q HA -0.226 4.116 4.340 0.004 0.000 0.204 241 Q C 2.302 178.323 176.000 0.035 0.000 0.988 241 Q CA 2.819 58.616 55.803 -0.010 0.000 0.843 241 Q CB -0.300 28.432 28.738 -0.011 0.000 0.908 241 Q HN 0.472 nan 8.270 nan 0.000 0.420 242 V N 1.314 121.261 119.914 0.055 0.000 2.380 242 V HA -0.324 3.798 4.120 0.004 0.000 0.251 242 V C 2.444 178.623 176.094 0.141 0.000 1.063 242 V CA 1.921 64.296 62.300 0.126 0.000 1.055 242 V CB -1.123 30.776 31.823 0.126 0.000 0.657 242 V HN 0.576 nan 8.190 nan 0.000 0.455 243 A N -0.913 121.974 122.820 0.111 0.000 1.858 243 A HA -0.161 4.161 4.320 0.004 0.000 0.216 243 A C 1.452 179.226 177.584 0.315 0.000 1.190 243 A CA 1.096 53.245 52.037 0.187 0.000 0.617 243 A CB -0.340 18.685 19.000 0.041 0.000 0.827 243 A HN 0.624 nan 8.150 nan 0.000 0.443 247 I N 1.284 121.876 120.570 0.037 0.000 2.439 247 I HA 0.001 4.173 4.170 0.004 0.000 0.251 247 I C 2.272 178.323 176.117 -0.110 0.000 1.139 247 I CA 1.865 63.085 61.300 -0.132 0.000 1.438 247 I CB -0.095 37.784 38.000 -0.202 0.000 1.085 247 I HN 0.296 nan 8.210 nan 0.000 0.427 248 E N 0.479 120.649 120.200 -0.049 0.000 2.028 248 E HA -0.273 4.079 4.350 0.004 0.000 0.190 248 E C 2.132 178.699 176.600 -0.054 0.000 0.984 248 E CA 1.110 57.483 56.400 -0.045 0.000 0.800 248 E CB -0.446 29.247 29.700 -0.013 0.000 0.758 248 E HN 0.479 nan 8.360 nan 0.000 0.448 249 K N 1.222 121.586 120.400 -0.060 0.000 2.077 249 K HA -0.235 4.088 4.320 0.004 0.000 0.213 249 K C 2.116 178.703 176.600 -0.022 0.000 1.051 249 K CA 1.896 58.161 56.287 -0.036 0.000 0.929 249 K CB -0.224 32.264 32.500 -0.021 0.000 0.715 249 K HN 0.080 nan 8.250 nan 0.000 0.451 250 A N 1.236 124.032 122.820 -0.041 0.000 1.865 250 A HA -0.224 4.098 4.320 0.004 0.000 0.217 250 A C 1.962 179.501 177.584 -0.074 0.000 1.191 250 A CA 2.131 54.134 52.037 -0.056 0.000 0.623 250 A CB -0.532 18.407 19.000 -0.102 0.000 0.826 250 A HN 0.427 nan 8.150 nan 0.000 0.444 251 K N -1.166 119.166 120.400 -0.112 0.000 2.148 251 K HA -0.111 4.211 4.320 0.004 0.000 0.204 251 K C 2.256 178.818 176.600 -0.063 0.000 1.050 251 K CA 1.007 57.211 56.287 -0.139 0.000 0.942 251 K CB -0.179 32.173 32.500 -0.247 0.000 0.724 251 K HN 0.174 nan 8.250 nan 0.000 0.446 252 R N 1.388 121.873 120.500 -0.025 0.000 2.082 252 R HA -0.045 4.297 4.340 0.004 0.000 0.234 252 R C 2.311 178.649 176.300 0.065 0.000 1.136 252 R CA 1.154 57.275 56.100 0.035 0.000 0.935 252 R CB -1.231 29.075 30.300 0.010 0.000 0.842 252 R HN 0.222 nan 8.270 nan 0.000 0.430 253 L N 0.675 121.910 121.223 0.020 0.000 2.197 253 L HA -0.184 4.159 4.340 0.004 0.000 0.215 253 L C 2.045 178.947 176.870 0.054 0.000 1.095 253 L CA 1.201 56.058 54.840 0.028 0.000 0.764 253 L CB -0.439 41.639 42.059 0.032 0.000 0.897 253 L HN 0.006 nan 8.230 nan 0.000 0.436 254 V N -0.997 118.936 119.914 0.032 0.000 3.406 254 V HA -0.085 4.037 4.120 0.004 0.000 0.263 254 V C 1.989 178.112 176.094 0.049 0.000 1.172 254 V CA 0.711 63.022 62.300 0.018 0.000 1.140 254 V CB -0.098 31.702 31.823 -0.038 0.000 0.784 254 V HN 0.417 nan 8.190 nan 0.000 0.467 255 E N -0.570 119.696 120.200 0.110 0.000 2.427 255 E HA -0.036 4.316 4.350 0.004 0.000 0.196 255 E C 0.978 177.638 176.600 0.102 0.000 1.028 255 E CA 0.479 56.943 56.400 0.106 0.000 0.864 255 E CB 0.015 29.794 29.700 0.132 0.000 0.813 255 E HN 0.741 nan 8.360 nan 0.000 0.514 256 H N 0.433 119.513 119.070 0.016 0.000 2.487 256 H HA 0.211 4.769 4.556 0.004 0.000 0.290 256 H C -0.182 175.153 175.328 0.013 0.000 1.081 256 H CA -0.114 55.950 56.048 0.027 0.000 1.116 256 H CB 0.307 30.104 29.762 0.057 0.000 1.560 256 H HN 0.019 nan 8.280 nan 0.000 0.548 257 K N 0.675 121.131 120.400 0.094 0.000 3.230 257 K HA -0.169 4.153 4.320 0.004 0.000 0.285 257 K C -0.219 176.401 176.600 0.033 0.000 1.196 257 K CA 0.583 56.895 56.287 0.041 0.000 0.838 257 K CB -1.268 31.247 32.500 0.024 0.000 1.262 257 K HN 0.363 nan 8.250 nan 0.000 0.492 258 K N 1.145 121.569 120.400 0.040 0.000 2.098 258 K HA 0.170 4.492 4.320 0.004 0.000 0.257 258 K C -0.207 176.386 176.600 -0.011 0.000 0.999 258 K CA -0.614 55.677 56.287 0.008 0.000 0.924 258 K CB 0.618 33.117 32.500 -0.001 0.000 1.028 258 K HN -0.023 nan 8.250 nan 0.000 0.466 259 D N 1.848 122.235 120.400 -0.022 0.000 2.428 259 D HA 0.161 4.803 4.640 0.004 0.000 0.221 259 D C -0.785 175.496 176.300 -0.032 0.000 1.123 259 D CA -0.198 53.784 54.000 -0.031 0.000 0.869 259 D CB 0.934 41.714 40.800 -0.033 0.000 1.032 259 D HN 0.031 nan 8.370 nan 0.000 0.506 260 V N 3.405 123.299 119.914 -0.034 0.000 2.644 260 V HA 0.447 4.569 4.120 0.004 0.000 0.295 260 V C 0.581 176.659 176.094 -0.027 0.000 1.053 260 V CA -0.649 61.636 62.300 -0.027 0.000 0.987 260 V CB 1.666 33.471 31.823 -0.029 0.000 1.006 260 V HN 0.334 nan 8.190 nan 0.000 0.472 261 I N 4.861 125.425 120.570 -0.009 0.000 2.447 261 I HA 0.478 4.650 4.170 0.004 0.000 0.287 261 I C -0.800 175.335 176.117 0.030 0.000 1.023 261 I CA -0.353 60.948 61.300 0.001 0.000 1.083 261 I CB 1.988 39.989 38.000 0.001 0.000 1.245 261 I HN 0.408 nan 8.210 nan 0.000 0.434 262 I N 6.781 127.378 120.570 0.046 0.000 2.328 262 I HA 0.286 4.459 4.170 0.004 0.000 0.287 262 I C -0.243 175.953 176.117 0.132 0.000 1.012 262 I CA -0.456 60.903 61.300 0.098 0.000 1.195 262 I CB 1.252 39.324 38.000 0.119 0.000 1.350 262 I HN 0.335 nan 8.210 nan 0.000 0.464 263 L N 7.449 128.741 121.223 0.115 0.000 2.302 263 L HA 0.280 4.622 4.340 0.004 0.000 0.285 263 L C -0.522 176.418 176.870 0.116 0.000 1.090 263 L CA -0.553 54.351 54.840 0.107 0.000 0.866 263 L CB 0.795 42.899 42.059 0.076 0.000 1.244 263 L HN 0.428 nan 8.230 nan 0.000 0.435 264 L N 3.937 125.243 121.223 0.137 0.000 2.255 264 L HA 0.338 4.680 4.340 0.004 0.000 0.289 264 L C -0.019 176.860 176.870 0.014 0.000 1.046 264 L CA 0.004 54.903 54.840 0.098 0.000 0.816 264 L CB 0.989 43.138 42.059 0.150 0.000 1.197 264 L HN 0.328 nan 8.230 nan 0.000 0.427 265 D N 3.886 124.283 120.400 -0.006 0.000 2.343 265 D HA 0.221 4.863 4.640 0.004 0.000 0.255 265 D C -0.221 176.025 176.300 -0.090 0.000 1.187 265 D CA 0.824 54.801 54.000 -0.039 0.000 0.875 265 D CB 0.626 41.413 40.800 -0.023 0.000 1.136 265 D HN 0.794 nan 8.370 nan 0.000 0.469 266 S N 2.707 118.337 115.700 -0.117 0.000 3.416 266 S HA -0.266 4.207 4.470 0.004 0.000 0.534 266 S C 0.952 175.410 174.600 -0.236 0.000 0.664 266 S CA 0.142 58.241 58.200 -0.168 0.000 1.377 266 S CB -1.755 61.356 63.200 -0.148 0.000 1.037 266 S HN 0.536 nan 8.310 nan 0.000 0.845 267 I N 3.302 123.682 120.570 -0.316 0.000 2.454 267 I HA -0.090 4.082 4.170 0.004 0.000 0.254 267 I C 2.503 178.358 176.117 -0.437 0.000 1.156 267 I CA 2.605 63.625 61.300 -0.466 0.000 1.433 267 I CB -0.634 36.920 38.000 -0.742 0.000 1.082 267 I HN 1.096 nan 8.210 nan 0.000 0.432 268 T N -1.498 112.852 114.554 -0.340 0.000 2.857 268 T HA -0.100 4.252 4.350 0.004 0.000 0.266 268 T C 2.142 176.737 174.700 -0.175 0.000 1.048 268 T CA 0.633 62.583 62.100 -0.250 0.000 1.139 268 T CB -0.262 68.497 68.868 -0.182 0.000 0.874 268 T HN 0.211 nan 8.240 nan 0.000 0.455 269 R N 0.569 120.960 120.500 -0.182 0.000 2.115 269 R HA 0.154 4.496 4.340 0.004 0.000 0.230 269 R C 2.388 178.572 176.300 -0.194 0.000 1.111 269 R CA 0.766 56.757 56.100 -0.182 0.000 0.976 269 R CB -1.340 28.836 30.300 -0.207 0.000 0.870 269 R HN 0.434 nan 8.270 nan 0.000 0.445 270 L N 0.915 122.020 121.223 -0.196 0.000 2.017 270 L HA -0.083 4.259 4.340 0.004 0.000 0.208 270 L C 2.178 179.051 176.870 0.006 0.000 1.073 270 L CA 2.097 56.852 54.840 -0.143 0.000 0.745 270 L CB -0.882 41.051 42.059 -0.209 0.000 0.894 270 L HN 0.140 nan 8.230 nan 0.000 0.432 271 A N -0.165 122.645 122.820 -0.017 0.000 1.892 271 A HA -0.238 4.084 4.320 0.004 0.000 0.218 271 A C 2.335 179.977 177.584 0.097 0.000 1.188 271 A CA 1.959 54.042 52.037 0.078 0.000 0.631 271 A CB -0.589 18.411 19.000 0.000 0.000 0.822 271 A HN 0.508 nan 8.150 nan 0.000 0.447 272 R N -0.390 120.122 120.500 0.019 0.000 2.073 272 R HA -0.107 4.235 4.340 0.004 0.000 0.234 272 R C 2.494 178.821 176.300 0.046 0.000 1.134 272 R CA 1.400 57.516 56.100 0.027 0.000 0.952 272 R CB -1.326 28.967 30.300 -0.012 0.000 0.850 272 R HN 0.534 nan 8.270 nan 0.000 0.433 273 A N 1.200 124.026 122.820 0.010 0.000 1.859 273 A HA -0.255 4.067 4.320 0.004 0.000 0.218 273 A C 2.110 179.706 177.584 0.021 0.000 1.209 273 A CA 1.770 53.819 52.037 0.019 0.000 0.639 273 A CB -1.146 17.838 19.000 -0.026 0.000 0.835 273 A HN 0.330 nan 8.150 nan 0.000 0.450 274 Y N 0.037 120.359 120.300 0.037 0.000 2.241 274 Y HA -0.223 4.329 4.550 0.003 0.000 0.286 274 Y C 2.429 178.361 175.900 0.053 0.000 1.166 274 Y CA 1.793 59.922 58.100 0.049 0.000 1.203 274 Y CB -0.547 37.944 38.460 0.051 0.000 0.977 274 Y HN 0.520 nan 8.280 nan 0.000 0.529 275 N N -0.618 118.198 118.700 0.194 0.000 2.381 275 N HA -0.145 4.597 4.740 0.004 0.000 0.182 275 N C 1.798 177.366 175.510 0.097 0.000 1.025 275 N CA 1.675 54.803 53.050 0.131 0.000 0.888 275 N CB -0.236 38.309 38.487 0.096 0.000 0.965 275 N HN 0.407 nan 8.380 nan 0.000 0.438 276 T N -3.149 111.455 114.554 0.083 0.000 3.037 276 T HA 0.113 4.465 4.350 0.004 0.000 0.251 276 T C 1.601 176.336 174.700 0.059 0.000 1.079 276 T CA 0.619 62.756 62.100 0.062 0.000 1.067 276 T CB -0.194 68.704 68.868 0.051 0.000 0.948 276 T HN -0.079 nan 8.240 nan 0.000 0.496 277 V N 1.331 121.285 119.914 0.067 0.000 2.500 277 V HA 0.229 4.352 4.120 0.004 0.000 0.243 277 V C 1.379 177.523 176.094 0.083 0.000 1.039 277 V CA 0.221 62.554 62.300 0.057 0.000 1.053 277 V CB -0.220 31.618 31.823 0.026 0.000 0.695 277 V HN 0.341 nan 8.190 nan 0.000 0.463 278 V N 2.918 122.906 119.914 0.123 0.000 2.479 278 V HA 0.163 4.285 4.120 0.004 0.000 0.281 278 V C -1.889 174.257 176.094 0.086 0.000 1.031 278 V CA -1.252 61.122 62.300 0.124 0.000 1.038 278 V CB 0.103 32.023 31.823 0.161 0.000 0.981 278 V HN 0.376 nan 8.190 nan 0.000 0.478 279 P HA 0.153 nan 4.420 nan 0.000 0.267 279 P C 0.231 177.561 177.300 0.049 0.000 1.201 279 P CA 0.141 63.272 63.100 0.053 0.000 0.775 279 P CB 0.403 32.130 31.700 0.046 0.000 0.854 285 L N 2.955 124.188 121.223 0.015 0.000 2.325 285 L HA 0.615 4.957 4.340 0.004 0.000 0.279 285 L C 1.473 178.354 176.870 0.018 0.000 1.054 285 L CA 0.254 55.106 54.840 0.019 0.000 0.804 285 L CB 2.329 44.400 42.059 0.019 0.000 1.200 285 L HN 0.829 nan 8.230 nan 0.000 0.436 286 T N -2.997 111.570 114.554 0.023 0.000 2.971 286 T HA 0.238 4.590 4.350 0.004 0.000 0.252 286 T C 0.823 175.537 174.700 0.024 0.000 1.022 286 T CA 0.454 62.567 62.100 0.022 0.000 0.980 286 T CB 0.614 69.496 68.868 0.023 0.000 1.044 286 T HN 0.792 nan 8.240 nan 0.000 0.501 287 G N -1.025 107.790 108.800 0.025 0.000 4.657 287 G HA2 0.468 4.430 3.960 0.004 0.000 0.224 287 G HA3 0.468 4.430 3.960 0.004 0.000 0.224 287 G C 0.660 175.575 174.900 0.025 0.000 1.018 287 G CA 0.095 45.209 45.100 0.025 0.000 1.236 287 G HN 1.185 nan 8.290 nan 0.000 0.677 288 G N -0.944 107.871 108.800 0.025 0.000 2.697 288 G HA2 0.057 4.019 3.960 0.004 0.000 0.200 288 G HA3 0.057 4.019 3.960 0.004 0.000 0.200 288 G C 0.645 175.564 174.900 0.032 0.000 1.106 288 G CA 0.479 45.595 45.100 0.026 0.000 0.748 288 G HN 1.798 nan 8.290 nan 0.000 0.503 289 V N 2.886 122.823 119.914 0.038 0.000 2.583 289 V HA 0.560 4.682 4.120 0.004 0.000 0.287 289 V C -0.067 176.054 176.094 0.043 0.000 1.051 289 V CA 0.206 62.534 62.300 0.047 0.000 1.010 289 V CB 1.540 33.398 31.823 0.057 0.000 0.988 289 V HN 0.502 nan 8.190 nan 0.000 0.478 290 D N 5.452 125.881 120.400 0.048 0.000 2.312 290 D HA 0.406 5.049 4.640 0.004 0.000 0.252 290 D C 0.800 177.126 176.300 0.043 0.000 1.150 290 D CA 0.378 54.403 54.000 0.042 0.000 0.870 290 D CB 1.819 42.647 40.800 0.047 0.000 1.153 290 D HN 0.702 nan 8.370 nan 0.000 0.457 291 A N 5.094 127.931 122.820 0.029 0.000 1.841 291 A HA -0.264 4.058 4.320 0.004 0.000 0.216 291 A C 1.901 179.498 177.584 0.021 0.000 1.199 291 A CA 1.587 53.637 52.037 0.021 0.000 0.621 291 A CB -0.906 18.096 19.000 0.003 0.000 0.835 291 A HN 0.837 nan 8.150 nan 0.000 0.445 292 N N 0.751 119.457 118.700 0.009 0.000 2.493 292 N HA -0.166 4.576 4.740 0.004 0.000 0.191 292 N C 1.584 177.130 175.510 0.060 0.000 1.041 292 N CA 1.448 54.502 53.050 0.007 0.000 0.904 292 N CB -0.225 38.259 38.487 -0.004 0.000 0.948 292 N HN 0.439 nan 8.380 nan 0.000 0.446 293 A N 1.382 124.245 122.820 0.072 0.000 1.840 293 A HA 0.016 4.338 4.320 0.004 0.000 0.214 293 A C 2.414 180.054 177.584 0.095 0.000 1.198 293 A CA 0.554 52.652 52.037 0.101 0.000 0.608 293 A CB -0.802 18.263 19.000 0.108 0.000 0.839 293 A HN 0.316 nan 8.150 nan 0.000 0.443 294 L N -0.617 120.663 121.223 0.094 0.000 2.211 294 L HA -0.342 4.000 4.340 0.004 0.000 0.216 294 L C 2.438 179.356 176.870 0.081 0.000 1.092 294 L CA 1.756 56.658 54.840 0.103 0.000 0.767 294 L CB -0.903 41.210 42.059 0.091 0.000 0.894 294 L HN 0.671 nan 8.230 nan 0.000 0.437 295 H N 0.557 119.597 119.070 -0.051 0.000 2.268 295 H HA -0.256 4.303 4.556 0.004 0.000 0.288 295 H C 2.498 177.764 175.328 -0.102 0.000 1.088 295 H CA 2.064 58.071 56.048 -0.069 0.000 1.182 295 H CB 0.176 29.907 29.762 -0.053 0.000 1.348 295 H HN 0.268 nan 8.280 nan 0.000 0.499 296 R N -0.272 120.058 120.500 -0.284 0.000 2.080 296 R HA -0.104 4.239 4.340 0.004 0.000 0.236 296 R C -0.436 175.641 176.300 -0.371 0.000 1.137 296 R CA 1.513 57.302 56.100 -0.517 0.000 0.943 296 R CB -1.831 27.931 30.300 -0.898 0.000 0.846 296 R HN 0.463 nan 8.270 nan 0.000 0.431 297 P HA -0.191 nan 4.420 nan 0.000 0.218 297 P C 0.996 178.484 177.300 0.312 0.000 1.152 297 P CA 1.664 64.802 63.100 0.064 0.000 0.857 297 P CB -0.098 31.730 31.700 0.214 0.000 0.787 298 K N -1.243 119.244 120.400 0.146 0.000 2.076 298 K HA -0.016 4.306 4.320 0.004 0.000 0.204 298 K C 2.294 178.984 176.600 0.150 0.000 1.051 298 K CA 0.568 56.909 56.287 0.090 0.000 0.949 298 K CB -0.210 32.217 32.500 -0.122 0.000 0.726 298 K HN -0.031 nan 8.250 nan 0.000 0.443 299 R N 0.586 121.110 120.500 0.041 0.000 2.143 299 R HA -0.217 4.125 4.340 0.004 0.000 0.239 299 R C 2.181 178.575 176.300 0.158 0.000 1.126 299 R CA 1.906 58.026 56.100 0.033 0.000 0.927 299 R CB -0.872 29.379 30.300 -0.081 0.000 0.860 299 R HN 0.198 nan 8.270 nan 0.000 0.433 300 F N 0.328 120.323 119.950 0.075 0.000 2.015 300 F HA -0.307 4.222 4.527 0.004 0.000 0.297 300 F C 2.333 178.271 175.800 0.230 0.000 1.141 300 F CA 2.010 60.096 58.000 0.143 0.000 1.192 300 F CB -0.772 38.333 39.000 0.176 0.000 0.957 300 F HN 0.024 nan 8.300 nan 0.000 0.491 301 F N 0.466 120.685 119.950 0.449 0.000 2.250 301 F HA -0.157 4.372 4.527 0.004 0.000 0.301 301 F C 2.326 178.198 175.800 0.120 0.000 1.077 301 F CA 0.877 59.067 58.000 0.316 0.000 1.348 301 F CB -0.584 38.671 39.000 0.424 0.000 1.040 301 F HN 0.119 nan 8.300 nan 0.000 0.509 302 G N -0.750 108.149 108.800 0.164 0.000 2.484 302 G HA2 -0.171 3.791 3.960 0.004 0.000 0.218 302 G HA3 -0.171 3.791 3.960 0.004 0.000 0.218 302 G C 1.715 176.570 174.900 -0.076 0.000 1.130 302 G CA 0.527 45.629 45.100 0.002 0.000 0.784 302 G HN 0.469 nan 8.290 nan 0.000 0.543 303 A N 0.774 123.538 122.820 -0.093 0.000 2.024 303 A HA 0.416 4.738 4.320 0.004 0.000 0.220 303 A C 1.855 179.330 177.584 -0.182 0.000 1.164 303 A CA 1.194 53.127 52.037 -0.173 0.000 0.643 303 A CB -0.577 18.268 19.000 -0.258 0.000 0.806 303 A HN 0.922 nan 8.150 nan 0.000 0.451 304 A N 0.690 123.391 122.820 -0.198 0.000 2.548 304 A HA 0.462 4.784 4.320 0.004 0.000 0.247 304 A C 0.638 178.114 177.584 -0.181 0.000 1.067 304 A CA 0.550 52.459 52.037 -0.214 0.000 0.757 304 A CB -0.224 18.582 19.000 -0.323 0.000 0.996 304 A HN 0.887 nan 8.150 nan 0.000 0.504 305 R N 1.242 121.657 120.500 -0.143 0.000 2.825 305 R HA 0.319 4.661 4.340 0.004 0.000 0.274 305 R C -1.709 174.535 176.300 -0.093 0.000 1.026 305 R CA -0.840 55.192 56.100 -0.114 0.000 0.867 305 R CB 0.614 30.852 30.300 -0.104 0.000 1.268 305 R HN 0.560 nan 8.270 nan 0.000 0.491 306 N N 1.391 120.045 118.700 -0.076 0.000 2.469 306 N HA 0.239 4.981 4.740 0.004 0.000 0.253 306 N C -0.839 174.639 175.510 -0.053 0.000 0.970 306 N CA -0.523 52.490 53.050 -0.062 0.000 0.940 306 N CB 1.820 40.274 38.487 -0.054 0.000 1.128 306 N HN 0.505 nan 8.380 nan 0.000 0.503 307 V N 3.344 123.227 119.914 -0.051 0.000 2.763 307 V HA -0.010 4.112 4.120 0.004 0.000 0.306 307 V C 1.840 177.915 176.094 -0.033 0.000 1.059 307 V CA 0.023 62.297 62.300 -0.043 0.000 1.138 307 V CB 0.832 32.630 31.823 -0.041 0.000 0.940 307 V HN 0.810 nan 8.190 nan 0.000 0.489 308 E N 3.205 123.388 120.200 -0.028 0.000 2.031 308 E HA -0.181 4.172 4.350 0.004 0.000 0.193 308 E C 1.335 177.923 176.600 -0.019 0.000 0.994 308 E CA 1.351 57.737 56.400 -0.022 0.000 0.800 308 E CB 0.117 29.805 29.700 -0.019 0.000 0.752 308 E HN 0.868 nan 8.360 nan 0.000 0.447 309 E N 0.391 120.580 120.200 -0.018 0.000 2.296 309 E HA 0.194 4.546 4.350 0.004 0.000 0.196 309 E C 0.156 176.748 176.600 -0.014 0.000 1.143 309 E CA 0.474 56.865 56.400 -0.015 0.000 1.145 309 E CB 0.216 29.908 29.700 -0.014 0.000 1.215 309 E HN 0.315 nan 8.360 nan 0.000 0.447 310 G N -0.473 108.317 108.800 -0.015 0.000 3.069 310 G HA2 0.344 4.306 3.960 0.004 0.000 0.686 310 G HA3 0.344 4.306 3.960 0.004 0.000 0.686 310 G C 0.177 175.068 174.900 -0.014 0.000 1.161 310 G CA -0.226 44.867 45.100 -0.012 0.000 0.804 310 G HN 0.885 nan 8.290 nan 0.000 0.608 311 G N -0.199 108.591 108.800 -0.016 0.000 2.828 311 G HA2 0.478 4.440 3.960 0.004 0.000 0.463 311 G HA3 0.478 4.440 3.960 0.004 0.000 0.463 311 G C 0.230 175.110 174.900 -0.034 0.000 1.394 311 G CA 0.719 45.807 45.100 -0.020 0.000 0.862 311 G HN 2.987 nan 8.290 nan 0.000 0.540 312 S N -1.762 113.913 115.700 -0.041 0.000 2.537 312 S HA 0.645 5.117 4.470 0.004 0.000 0.271 312 S C -1.194 173.367 174.600 -0.064 0.000 1.148 312 S CA -0.318 57.849 58.200 -0.056 0.000 0.868 312 S CB 2.045 65.211 63.200 -0.058 0.000 1.115 312 S HN 2.093 nan 8.310 nan 0.000 0.461 313 L N 2.636 123.809 121.223 -0.082 0.000 2.295 313 L HA 0.700 5.042 4.340 0.004 0.000 0.281 313 L C -0.001 176.813 176.870 -0.094 0.000 1.018 313 L CA 0.260 55.044 54.840 -0.093 0.000 0.841 313 L CB 1.220 43.203 42.059 -0.127 0.000 1.218 313 L HN 1.025 nan 8.230 nan 0.000 0.424 314 T N 5.757 120.269 114.554 -0.070 0.000 2.794 314 T HA 0.698 5.051 4.350 0.004 0.000 0.280 314 T C -0.411 174.274 174.700 -0.026 0.000 0.987 314 T CA -0.462 61.602 62.100 -0.060 0.000 0.993 314 T CB 0.413 69.250 68.868 -0.052 0.000 0.939 314 T HN 0.464 nan 8.240 nan 0.000 0.449 315 I N 5.619 126.181 120.570 -0.014 0.000 2.468 315 I HA 0.414 4.586 4.170 0.004 0.000 0.285 315 I C -0.762 175.471 176.117 0.193 0.000 1.039 315 I CA -1.088 60.273 61.300 0.101 0.000 1.074 315 I CB 1.831 39.919 38.000 0.147 0.000 1.228 315 I HN 0.478 nan 8.210 nan 0.000 0.436 316 I N 5.271 125.960 120.570 0.198 0.000 2.355 316 I HA 0.664 4.836 4.170 0.004 0.000 0.288 316 I C 0.237 176.479 176.117 0.207 0.000 0.999 316 I CA -0.380 61.041 61.300 0.200 0.000 1.163 316 I CB 1.398 39.466 38.000 0.113 0.000 1.316 316 I HN 0.628 nan 8.210 nan 0.000 0.454 317 A N 4.498 127.449 122.820 0.219 0.000 2.435 317 A HA 0.813 5.135 4.320 0.004 0.000 0.304 317 A C -0.052 177.508 177.584 -0.040 0.000 1.064 317 A CA -0.551 51.522 52.037 0.060 0.000 0.727 317 A CB 1.598 20.576 19.000 -0.036 0.000 1.284 317 A HN 0.701 nan 8.150 nan 0.000 0.415 318 T N -0.385 114.117 114.554 -0.086 0.000 2.799 318 T HA 0.691 5.043 4.350 0.004 0.000 0.286 318 T C -0.022 174.571 174.700 -0.178 0.000 0.973 318 T CA 0.092 62.127 62.100 -0.108 0.000 1.035 318 T CB 1.296 70.115 68.868 -0.082 0.000 0.932 318 T HN 1.636 nan 8.240 nan 0.000 0.469 319 A N 4.672 127.386 122.820 -0.176 0.000 2.276 319 A HA 0.672 4.994 4.320 0.004 0.000 0.316 319 A C 0.036 177.497 177.584 -0.206 0.000 1.229 319 A CA -0.937 50.985 52.037 -0.191 0.000 0.851 319 A CB 0.345 19.302 19.000 -0.072 0.000 1.165 319 A HN 0.955 nan 8.150 nan 0.000 0.513 320 L N 2.903 124.018 121.223 -0.180 0.000 2.292 320 L HA 0.533 4.875 4.340 0.004 0.000 0.284 320 L C -0.535 176.229 176.870 -0.177 0.000 1.065 320 L CA -0.156 54.588 54.840 -0.160 0.000 0.806 320 L CB 1.105 43.091 42.059 -0.122 0.000 1.175 320 L HN 0.655 nan 8.230 nan 0.000 0.431 321 I N 1.891 122.351 120.570 -0.183 0.000 2.969 321 I HA 0.305 4.477 4.170 0.004 0.000 0.307 321 I C -0.566 175.484 176.117 -0.111 0.000 1.149 321 I CA -0.027 61.162 61.300 -0.185 0.000 1.008 321 I CB 2.075 39.878 38.000 -0.328 0.000 1.232 321 I HN 0.569 nan 8.210 nan 0.000 0.435 322 D N 1.608 121.961 120.400 -0.078 0.000 2.947 322 D HA -0.166 4.476 4.640 0.004 0.000 0.224 322 D C 0.993 177.266 176.300 -0.044 0.000 1.132 322 D CA 1.385 55.355 54.000 -0.050 0.000 0.801 322 D CB -0.790 39.980 40.800 -0.050 0.000 1.097 322 D HN 0.758 nan 8.370 nan 0.000 0.431 323 T N -3.652 110.875 114.554 -0.046 0.000 3.081 323 T HA 0.358 4.711 4.350 0.004 0.000 0.250 323 T C 1.681 176.362 174.700 -0.032 0.000 1.100 323 T CA 0.792 62.866 62.100 -0.043 0.000 1.038 323 T CB 0.513 69.352 68.868 -0.049 0.000 0.962 323 T HN 0.894 nan 8.240 nan 0.000 0.516 324 G N 1.319 110.105 108.800 -0.024 0.000 2.249 324 G HA2 -0.228 3.734 3.960 0.004 0.000 0.273 324 G HA3 -0.228 3.734 3.960 0.004 0.000 0.273 324 G C 0.048 174.940 174.900 -0.013 0.000 1.036 324 G CA 0.417 45.508 45.100 -0.015 0.000 0.824 324 G HN 1.254 nan 8.290 nan 0.000 0.504 325 S N -0.414 115.278 115.700 -0.013 0.000 2.498 325 S HA 0.633 5.106 4.470 0.004 0.000 0.317 325 S C 0.798 175.399 174.600 0.002 0.000 1.090 325 S CA -0.554 57.641 58.200 -0.009 0.000 1.089 325 S CB 1.146 64.336 63.200 -0.017 0.000 0.997 325 S HN 0.420 nan 8.310 nan 0.000 0.470 329 E N 1.135 121.368 120.200 0.056 0.000 2.153 329 E HA -0.045 4.307 4.350 0.004 0.000 0.194 329 E C 2.141 178.820 176.600 0.132 0.000 0.988 329 E CA 0.622 57.085 56.400 0.105 0.000 0.811 329 E CB 0.058 29.805 29.700 0.077 0.000 0.746 329 E HN 0.171 nan 8.360 nan 0.000 0.466 330 V N 1.360 121.329 119.914 0.091 0.000 2.270 330 V HA -0.237 3.886 4.120 0.004 0.000 0.245 330 V C 2.418 178.579 176.094 0.112 0.000 1.043 330 V CA 1.429 63.780 62.300 0.085 0.000 1.014 330 V CB -0.430 31.431 31.823 0.064 0.000 0.645 330 V HN 0.170 nan 8.190 nan 0.000 0.447 331 I N -0.832 119.812 120.570 0.123 0.000 2.194 331 I HA -0.334 3.838 4.170 0.004 0.000 0.246 331 I C 2.417 178.668 176.117 0.223 0.000 1.093 331 I CA 2.206 63.608 61.300 0.171 0.000 1.355 331 I CB -0.519 37.521 38.000 0.068 0.000 1.046 331 I HN 0.421 nan 8.210 nan 0.000 0.413 332 Y N 1.756 122.084 120.300 0.047 0.000 2.181 332 Y HA -0.220 4.332 4.550 0.003 0.000 0.288 332 Y C 2.441 178.408 175.900 0.112 0.000 1.146 332 Y CA 1.495 59.621 58.100 0.044 0.000 1.164 332 Y CB -0.271 38.194 38.460 0.007 0.000 0.982 332 Y HN 0.159 nan 8.280 nan 0.000 0.515 333 E N 0.081 120.262 120.200 -0.032 0.000 2.110 333 E HA -0.179 4.173 4.350 0.004 0.000 0.193 333 E C 1.917 178.470 176.600 -0.078 0.000 0.988 333 E CA 1.198 57.522 56.400 -0.127 0.000 0.804 333 E CB -0.086 29.610 29.700 -0.008 0.000 0.745 333 E HN 0.590 nan 8.360 nan 0.000 0.458 334 E N -0.385 119.838 120.200 0.038 0.000 2.347 334 E HA -0.074 4.279 4.350 0.004 0.000 0.196 334 E C 1.222 177.804 176.600 -0.029 0.000 1.008 334 E CA 0.446 56.860 56.400 0.023 0.000 0.852 334 E CB -0.039 29.705 29.700 0.072 0.000 0.783 334 E HN 0.228 nan 8.360 nan 0.000 0.505 335 F N 0.729 120.621 119.950 -0.097 0.000 2.695 335 F HA 0.165 4.694 4.527 0.003 0.000 0.303 335 F C 1.045 176.789 175.800 -0.093 0.000 1.091 335 F CA -0.159 57.807 58.000 -0.056 0.000 1.300 335 F CB 0.389 39.350 39.000 -0.065 0.000 1.071 335 F HN -0.342 nan 8.300 nan 0.000 0.578 336 K N 0.315 120.664 120.400 -0.085 0.000 2.447 336 K HA 0.287 4.609 4.320 0.004 0.000 0.281 336 K C 1.158 177.736 176.600 -0.037 0.000 1.031 336 K CA 1.064 57.260 56.287 -0.151 0.000 1.019 336 K CB 0.120 32.472 32.500 -0.246 0.000 0.918 336 K HN 0.421 nan 8.250 nan 0.000 0.476 337 G N 2.041 110.851 108.800 0.017 0.000 2.194 337 G HA2 -0.312 3.650 3.960 0.004 0.000 0.236 337 G HA3 -0.312 3.650 3.960 0.004 0.000 0.236 337 G C 0.814 175.740 174.900 0.043 0.000 0.987 337 G CA 0.588 45.701 45.100 0.022 0.000 0.635 337 G HN 0.700 nan 8.290 nan 0.000 0.520 338 T N -1.016 113.597 114.554 0.098 0.000 2.894 338 T HA 0.440 4.792 4.350 0.004 0.000 0.258 338 T C 1.845 176.620 174.700 0.124 0.000 1.043 338 T CA 1.526 63.699 62.100 0.122 0.000 1.141 338 T CB -0.078 68.918 68.868 0.213 0.000 0.873 338 T HN 1.373 nan 8.240 nan 0.000 0.449 339 G N 2.342 111.280 108.800 0.230 0.000 2.588 339 G HA2 0.491 4.453 3.960 0.004 0.000 0.278 339 G HA3 0.491 4.453 3.960 0.004 0.000 0.278 339 G C -0.388 174.538 174.900 0.043 0.000 1.307 339 G CA -0.592 44.593 45.100 0.141 0.000 1.016 339 G HN 0.746 nan 8.290 nan 0.000 0.503 343 L N 3.257 124.471 121.223 -0.015 0.000 2.280 343 L HA 0.474 4.817 4.340 0.004 0.000 0.287 343 L C -1.335 175.485 176.870 -0.084 0.000 1.023 343 L CA -0.370 54.477 54.840 0.012 0.000 0.819 343 L CB 0.604 42.681 42.059 0.031 0.000 1.212 343 L HN 0.652 nan 8.230 nan 0.000 0.420 344 H N 4.808 123.900 119.070 0.037 0.000 2.502 344 H HA 0.532 5.090 4.556 0.003 0.000 0.327 344 H C -0.514 174.827 175.328 0.021 0.000 1.099 344 H CA -0.292 55.770 56.048 0.023 0.000 1.323 344 H CB 1.184 30.961 29.762 0.024 0.000 1.450 344 H HN 0.496 nan 8.280 nan 0.000 0.502 345 L N 1.577 122.856 121.223 0.092 0.000 2.334 345 L HA 0.380 4.722 4.340 0.004 0.000 0.275 345 L C 0.230 177.136 176.870 0.060 0.000 1.036 345 L CA -0.617 54.262 54.840 0.065 0.000 0.807 345 L CB 1.732 43.806 42.059 0.024 0.000 1.231 345 L HN 0.510 nan 8.230 nan 0.000 0.438 346 S N 1.615 117.345 115.700 0.049 0.000 2.478 346 S HA 0.330 4.802 4.470 0.004 0.000 0.312 346 S C 0.765 175.373 174.600 0.012 0.000 1.094 346 S CA -0.630 57.589 58.200 0.032 0.000 1.081 346 S CB 1.544 64.765 63.200 0.034 0.000 1.007 346 S HN 0.681 nan 8.310 nan 0.000 0.475 347 R N 3.519 124.020 120.500 0.001 0.000 2.080 347 R HA -0.080 4.262 4.340 0.004 0.000 0.236 347 R C 1.931 178.223 176.300 -0.012 0.000 1.137 347 R CA 2.019 58.114 56.100 -0.009 0.000 0.943 347 R CB -0.177 30.115 30.300 -0.013 0.000 0.846 347 R HN 0.679 nan 8.270 nan 0.000 0.431 348 K N 0.094 120.488 120.400 -0.010 0.000 2.052 348 K HA -0.221 4.101 4.320 0.004 0.000 0.215 348 K C 2.046 178.634 176.600 -0.020 0.000 1.053 348 K CA 2.146 58.425 56.287 -0.014 0.000 0.934 348 K CB -0.375 32.119 32.500 -0.009 0.000 0.717 348 K HN 0.287 nan 8.250 nan 0.000 0.450 349 I N 0.657 121.220 120.570 -0.012 0.000 2.394 349 I HA -0.220 3.952 4.170 0.004 0.000 0.251 349 I C 2.553 178.642 176.117 -0.047 0.000 1.136 349 I CA 0.903 62.191 61.300 -0.020 0.000 1.425 349 I CB -0.450 37.554 38.000 0.008 0.000 1.079 349 I HN 0.153 nan 8.210 nan 0.000 0.425 350 A N 0.843 123.643 122.820 -0.033 0.000 1.898 350 A HA -0.185 4.137 4.320 0.004 0.000 0.216 350 A C 2.228 179.771 177.584 -0.068 0.000 1.181 350 A CA 1.433 53.443 52.037 -0.045 0.000 0.620 350 A CB -0.524 18.466 19.000 -0.017 0.000 0.819 350 A HN 0.404 nan 8.150 nan 0.000 0.442 351 E N -0.438 119.731 120.200 -0.052 0.000 2.070 351 E HA -0.245 4.107 4.350 0.004 0.000 0.197 351 E C 1.713 178.269 176.600 -0.074 0.000 1.004 351 E CA 1.619 57.988 56.400 -0.053 0.000 0.805 351 E CB -0.136 29.541 29.700 -0.038 0.000 0.744 351 E HN 0.502 nan 8.360 nan 0.000 0.451 352 K N 0.758 121.109 120.400 -0.083 0.000 2.632 352 K HA -0.048 4.274 4.320 0.004 0.000 0.196 352 K C 0.146 176.645 176.600 -0.168 0.000 1.023 352 K CA 0.347 56.575 56.287 -0.098 0.000 1.098 352 K CB -0.154 32.301 32.500 -0.076 0.000 0.862 352 K HN 0.078 nan 8.250 nan 0.000 0.504 353 R N -2.013 118.360 120.500 -0.212 0.000 4.018 353 R HA -0.188 4.154 4.340 0.004 0.000 0.412 353 R C -0.093 175.779 176.300 -0.713 0.000 1.112 353 R CA 0.972 56.842 56.100 -0.384 0.000 1.358 353 R CB -2.493 27.619 30.300 -0.313 0.000 1.925 353 R HN 0.151 nan 8.270 nan 0.000 0.561 354 V N 1.142 120.798 119.914 -0.430 0.000 2.928 354 V HA -0.092 4.031 4.120 0.004 0.000 0.307 354 V C 1.498 177.369 176.094 -0.371 0.000 1.105 354 V CA 0.906 62.988 62.300 -0.363 0.000 1.223 354 V CB 0.102 31.846 31.823 -0.131 0.000 0.930 354 V HN -0.011 nan 8.190 nan 0.000 0.499 355 F N 2.405 122.364 119.950 0.015 0.000 2.491 355 F HA 0.354 4.883 4.527 0.004 0.000 0.223 355 F C -1.508 174.306 175.800 0.023 0.000 1.222 355 F CA -0.893 57.116 58.000 0.015 0.000 0.954 355 F CB -1.161 37.845 39.000 0.010 0.000 1.085 355 F HN 0.314 nan 8.300 nan 0.000 0.641 356 P HA -0.076 nan 4.420 nan 0.000 0.245 356 P C -0.581 176.795 177.300 0.127 0.000 1.123 356 P CA 0.661 63.857 63.100 0.159 0.000 0.853 356 P CB -0.202 31.575 31.700 0.128 0.000 0.786 357 A N 4.866 127.749 122.820 0.105 0.000 2.233 357 A HA 0.017 4.339 4.320 0.004 0.000 0.230 357 A C 0.784 178.420 177.584 0.085 0.000 1.347 357 A CA -0.039 52.044 52.037 0.077 0.000 1.087 357 A CB -1.120 17.913 19.000 0.055 0.000 0.871 357 A HN 0.492 nan 8.150 nan 0.000 0.519 358 I N 0.409 121.044 120.570 0.108 0.000 2.471 358 I HA 0.025 4.197 4.170 0.004 0.000 0.286 358 I C 0.239 176.442 176.117 0.144 0.000 1.079 358 I CA -0.124 61.255 61.300 0.132 0.000 1.398 358 I CB 0.841 38.936 38.000 0.157 0.000 1.403 358 I HN 0.118 nan 8.210 nan 0.000 0.530 359 D N 6.400 126.885 120.400 0.141 0.000 2.563 359 D HA -0.022 4.620 4.640 0.004 0.000 0.222 359 D C 0.910 177.293 176.300 0.137 0.000 1.145 359 D CA -0.190 53.882 54.000 0.120 0.000 1.001 359 D CB 0.181 41.026 40.800 0.075 0.000 1.049 359 D HN 0.455 nan 8.370 nan 0.000 0.515 360 Y N 3.668 124.004 120.300 0.060 0.000 2.096 360 Y HA -0.389 4.163 4.550 0.004 0.000 0.276 360 Y C 1.577 177.510 175.900 0.054 0.000 1.209 360 Y CA 2.109 60.251 58.100 0.069 0.000 1.137 360 Y CB -0.166 38.338 38.460 0.073 0.000 0.956 360 Y HN 0.328 nan 8.280 nan 0.000 0.506 361 N N -0.234 118.520 118.700 0.090 0.000 2.149 361 N HA -0.153 4.589 4.740 0.004 0.000 0.188 361 N C 1.686 177.147 175.510 -0.083 0.000 1.019 361 N CA 1.822 54.861 53.050 -0.018 0.000 0.857 361 N CB -0.233 38.215 38.487 -0.065 0.000 0.997 361 N HN 0.466 nan 8.380 nan 0.000 0.426 362 R N -0.224 120.216 120.500 -0.100 0.000 2.189 362 R HA 0.230 4.572 4.340 0.004 0.000 0.203 362 R C 0.482 176.768 176.300 -0.022 0.000 1.012 362 R CA 0.121 56.112 56.100 -0.182 0.000 1.015 362 R CB 0.070 30.067 30.300 -0.505 0.000 0.938 362 R HN 0.052 nan 8.270 nan 0.000 0.472 363 S N 0.018 115.747 115.700 0.048 0.000 2.608 363 S HA 0.568 5.040 4.470 0.004 0.000 0.261 363 S C 0.543 175.135 174.600 -0.012 0.000 1.314 363 S CA 0.021 58.289 58.200 0.114 0.000 0.992 363 S CB 1.432 64.675 63.200 0.072 0.000 0.935 363 S HN 0.508 nan 8.310 nan 0.000 0.564 364 G N -0.516 108.291 108.800 0.011 0.000 2.347 364 G HA2 0.364 4.326 3.960 0.004 0.000 0.321 364 G HA3 0.364 4.326 3.960 0.004 0.000 0.321 364 G C -0.897 174.012 174.900 0.016 0.000 1.412 364 G CA -0.276 44.811 45.100 -0.021 0.000 0.990 364 G HN 0.909 nan 8.290 nan 0.000 0.637 365 T N -0.579 113.978 114.554 0.005 0.000 2.907 365 T HA 0.720 5.072 4.350 0.004 0.000 0.292 365 T C 0.057 174.755 174.700 -0.003 0.000 1.043 365 T CA -0.599 61.506 62.100 0.009 0.000 1.003 365 T CB 1.365 70.239 68.868 0.009 0.000 1.084 365 T HN 0.676 nan 8.240 nan 0.000 0.483 366 R N 2.773 123.270 120.500 -0.004 0.000 2.490 366 R HA 0.293 4.635 4.340 0.004 0.000 0.278 366 R C 0.170 176.456 176.300 -0.023 0.000 1.069 366 R CA -0.595 55.496 56.100 -0.015 0.000 1.080 366 R CB 0.456 30.748 30.300 -0.014 0.000 1.030 366 R HN 0.738 nan 8.270 nan 0.000 0.491 367 K N 1.813 122.194 120.400 -0.032 0.000 3.257 367 K HA -0.218 4.104 4.320 0.004 0.000 0.270 367 K C 0.327 176.909 176.600 -0.030 0.000 0.984 367 K CA 0.773 57.039 56.287 -0.035 0.000 0.739 367 K CB -0.946 31.535 32.500 -0.032 0.000 1.351 367 K HN 0.744 nan 8.250 nan 0.000 0.463 368 E N 0.843 121.025 120.200 -0.031 0.000 2.160 368 E HA -0.205 4.147 4.350 0.004 0.000 0.195 368 E C 1.657 178.245 176.600 -0.020 0.000 0.991 368 E CA 1.322 57.710 56.400 -0.020 0.000 0.810 368 E CB 0.050 29.740 29.700 -0.017 0.000 0.742 368 E HN 0.530 nan 8.360 nan 0.000 0.466 369 E N 1.119 121.299 120.200 -0.033 0.000 2.515 369 E HA -0.160 4.192 4.350 0.004 0.000 0.201 369 E C 1.361 177.948 176.600 -0.021 0.000 1.071 369 E CA 0.679 57.061 56.400 -0.030 0.000 0.880 369 E CB -0.086 29.587 29.700 -0.044 0.000 0.828 369 E HN 0.380 nan 8.360 nan 0.000 0.540 370 L N 0.278 121.489 121.223 -0.020 0.000 2.857 370 L HA 0.304 4.646 4.340 0.004 0.000 0.249 370 L C 1.644 178.507 176.870 -0.011 0.000 1.172 370 L CA -0.098 54.732 54.840 -0.016 0.000 0.980 370 L CB 0.115 42.162 42.059 -0.020 0.000 1.299 370 L HN 0.019 nan 8.230 nan 0.000 0.535 371 L N -0.568 120.651 121.223 -0.007 0.000 2.878 371 L HA 0.233 4.575 4.340 0.004 0.000 0.253 371 L C 0.350 177.226 176.870 0.010 0.000 1.135 371 L CA 0.286 55.125 54.840 -0.000 0.000 0.943 371 L CB 0.974 43.033 42.059 -0.001 0.000 1.307 371 L HN 0.267 nan 8.230 nan 0.000 0.545 372 T N -2.595 111.964 114.554 0.008 0.000 2.916 372 T HA 0.378 4.730 4.350 0.004 0.000 0.305 372 T C -0.024 174.682 174.700 0.010 0.000 1.119 372 T CA -0.590 61.519 62.100 0.015 0.000 1.008 372 T CB 2.003 70.884 68.868 0.021 0.000 1.129 372 T HN 0.060 nan 8.240 nan 0.000 0.480 373 T N 0.428 114.991 114.554 0.014 0.000 2.926 373 T HA 0.172 4.524 4.350 0.004 0.000 0.307 373 T C 1.347 176.053 174.700 0.010 0.000 1.059 373 T CA -0.317 61.791 62.100 0.012 0.000 1.122 373 T CB 0.569 69.447 68.868 0.017 0.000 0.972 373 T HN 0.730 nan 8.240 nan 0.000 0.545 374 Q N 0.839 120.644 119.800 0.009 0.000 2.217 374 Q HA -0.226 4.117 4.340 0.004 0.000 0.209 374 Q C 2.134 178.142 176.000 0.013 0.000 0.988 374 Q CA 2.267 58.075 55.803 0.008 0.000 0.878 374 Q CB -0.175 28.569 28.738 0.010 0.000 0.909 374 Q HN 0.828 nan 8.270 nan 0.000 0.424 375 E N 0.460 120.669 120.200 0.015 0.000 2.015 375 E HA -0.198 4.155 4.350 0.004 0.000 0.191 375 E C 1.739 178.334 176.600 -0.007 0.000 0.991 375 E CA 1.198 57.606 56.400 0.013 0.000 0.802 375 E CB -0.128 29.587 29.700 0.025 0.000 0.759 375 E HN 0.315 nan 8.360 nan 0.000 0.447 376 E N 0.346 120.547 120.200 0.002 0.000 2.035 376 E HA -0.278 4.075 4.350 0.004 0.000 0.204 376 E C 2.059 178.659 176.600 0.000 0.000 1.025 376 E CA 1.293 57.694 56.400 0.001 0.000 0.835 376 E CB -0.221 29.491 29.700 0.019 0.000 0.764 376 E HN 0.092 nan 8.360 nan 0.000 0.457 377 L N 1.092 122.325 121.223 0.016 0.000 1.976 377 L HA -0.352 3.990 4.340 0.004 0.000 0.223 377 L C 2.642 179.551 176.870 0.066 0.000 1.081 377 L CA 2.242 57.104 54.840 0.036 0.000 0.784 377 L CB -0.510 41.556 42.059 0.011 0.000 0.896 377 L HN 0.292 nan 8.230 nan 0.000 0.438 378 Q N -0.639 119.189 119.800 0.046 0.000 2.047 378 Q HA -0.255 4.087 4.340 0.004 0.000 0.211 378 Q C 1.168 177.142 176.000 -0.044 0.000 1.005 378 Q CA 1.562 57.406 55.803 0.069 0.000 0.866 378 Q CB -0.294 28.462 28.738 0.031 0.000 0.938 378 Q HN 0.266 nan 8.270 nan 0.000 0.414 382 I N 2.066 122.567 120.570 -0.116 0.000 2.202 382 I HA -0.317 3.855 4.170 0.004 0.000 0.242 382 I C 2.396 178.484 176.117 -0.048 0.000 1.091 382 I CA 1.458 62.650 61.300 -0.179 0.000 1.368 382 I CB -0.679 37.348 38.000 0.045 0.000 1.058 382 I HN 0.046 nan 8.210 nan 0.000 0.410 383 L N 0.601 121.864 121.223 0.067 0.000 2.043 383 L HA -0.299 4.043 4.340 0.004 0.000 0.212 383 L C 2.801 179.732 176.870 0.103 0.000 1.075 383 L CA 1.590 56.504 54.840 0.123 0.000 0.752 383 L CB -0.272 41.869 42.059 0.136 0.000 0.891 383 L HN 0.208 nan 8.230 nan 0.000 0.432 384 R N -0.158 120.446 120.500 0.173 0.000 2.092 384 R HA -0.195 4.147 4.340 0.004 0.000 0.231 384 R C 2.326 178.647 176.300 0.036 0.000 1.119 384 R CA 1.432 57.701 56.100 0.281 0.000 0.970 384 R CB -0.032 30.522 30.300 0.424 0.000 0.864 384 R HN 0.242 nan 8.270 nan 0.000 0.440 385 K N 0.254 120.484 120.400 -0.283 0.000 2.063 385 K HA -0.181 4.141 4.320 0.004 0.000 0.208 385 K C 2.065 178.578 176.600 -0.144 0.000 1.048 385 K CA 1.861 57.923 56.287 -0.376 0.000 0.928 385 K CB -0.236 31.942 32.500 -0.538 0.000 0.713 385 K HN 0.307 nan 8.250 nan 0.000 0.442 386 I N -0.137 120.374 120.570 -0.099 0.000 2.439 386 I HA -0.148 4.024 4.170 0.004 0.000 0.251 386 I C 1.554 177.604 176.117 -0.112 0.000 1.139 386 I CA 1.267 62.509 61.300 -0.097 0.000 1.438 386 I CB 0.141 38.095 38.000 -0.077 0.000 1.085 386 I HN 0.084 nan 8.210 nan 0.000 0.427 387 I N 0.478 121.022 120.570 -0.044 0.000 3.428 387 I HA -0.146 4.026 4.170 0.004 0.000 0.286 387 I C 2.277 178.418 176.117 0.039 0.000 1.287 387 I CA 0.249 61.520 61.300 -0.047 0.000 1.396 387 I CB -0.858 37.130 38.000 -0.018 0.000 1.062 387 I HN 0.393 nan 8.210 nan 0.000 0.471 388 H N 2.420 121.489 119.070 -0.001 0.000 2.265 388 H HA -0.069 4.489 4.556 0.004 0.000 0.295 388 H C -0.958 174.366 175.328 -0.007 0.000 1.084 388 H CA 1.588 57.648 56.048 0.020 0.000 1.261 388 H CB -1.004 28.765 29.762 0.011 0.000 1.360 388 H HN 0.183 nan 8.280 nan 0.000 0.487 392 E N -0.849 119.347 120.200 -0.006 0.000 2.049 392 E HA -0.171 4.181 4.350 0.004 0.000 0.198 392 E C 2.327 178.940 176.600 0.021 0.000 1.007 392 E CA 1.937 58.343 56.400 0.010 0.000 0.809 392 E CB -0.121 29.582 29.700 0.005 0.000 0.749 392 E HN 0.512 nan 8.360 nan 0.000 0.450 393 I N 0.746 121.323 120.570 0.012 0.000 2.235 393 I HA -0.185 3.987 4.170 0.004 0.000 0.241 393 I C 1.877 178.012 176.117 0.030 0.000 1.085 393 I CA 0.700 62.009 61.300 0.015 0.000 1.378 393 I CB -0.285 37.715 38.000 0.000 0.000 1.076 393 I HN -0.067 nan 8.210 nan 0.000 0.415 394 D N 1.799 122.213 120.400 0.024 0.000 2.157 394 D HA -0.151 4.491 4.640 0.004 0.000 0.191 394 D C 1.355 177.704 176.300 0.082 0.000 1.004 394 D CA 1.494 55.519 54.000 0.041 0.000 0.854 394 D CB -0.438 40.365 40.800 0.005 0.000 0.936 394 D HN 0.385 nan 8.370 nan 0.000 0.446 398 F N 2.492 122.433 119.950 -0.015 0.000 2.126 398 F HA -0.115 4.414 4.527 0.004 0.000 0.299 398 F C 1.916 177.697 175.800 -0.031 0.000 1.096 398 F CA 1.496 59.481 58.000 -0.025 0.000 1.255 398 F CB 0.119 39.098 39.000 -0.034 0.000 0.997 398 F HN 0.020 nan 8.300 nan 0.000 0.479 399 L N -0.461 120.781 121.223 0.031 0.000 2.095 399 L HA -0.137 4.205 4.340 0.004 0.000 0.204 399 L C 2.329 179.148 176.870 -0.085 0.000 1.080 399 L CA 1.353 56.155 54.840 -0.063 0.000 0.759 399 L CB -0.451 41.596 42.059 -0.021 0.000 0.914 399 L HN 0.178 nan 8.230 nan 0.000 0.439 400 I N 0.003 120.556 120.570 -0.029 0.000 2.179 400 I HA -0.324 3.848 4.170 0.004 0.000 0.242 400 I C 2.193 178.279 176.117 -0.051 0.000 1.088 400 I CA 1.029 62.322 61.300 -0.012 0.000 1.357 400 I CB -0.487 37.541 38.000 0.046 0.000 1.051 400 I HN 0.311 nan 8.210 nan 0.000 0.409 401 N N 1.115 119.769 118.700 -0.078 0.000 2.037 401 N HA -0.202 4.540 4.740 0.004 0.000 0.196 401 N C 1.757 177.179 175.510 -0.147 0.000 1.034 401 N CA 1.394 54.381 53.050 -0.105 0.000 0.861 401 N CB -0.246 38.165 38.487 -0.127 0.000 1.039 401 N HN 0.198 nan 8.380 nan 0.000 0.427 402 K N 0.515 120.768 120.400 -0.244 0.000 2.217 402 K HA 0.063 4.385 4.320 0.004 0.000 0.202 402 K C 2.063 178.590 176.600 -0.121 0.000 1.051 402 K CA 0.377 56.526 56.287 -0.232 0.000 0.952 402 K CB -0.298 31.972 32.500 -0.383 0.000 0.736 402 K HN 0.295 nan 8.250 nan 0.000 0.453 403 L N 0.503 121.671 121.223 -0.093 0.000 2.270 403 L HA 0.060 4.402 4.340 0.004 0.000 0.210 403 L C 1.325 178.173 176.870 -0.036 0.000 1.104 403 L CA -0.001 54.811 54.840 -0.045 0.000 0.804 403 L CB -0.333 41.711 42.059 -0.027 0.000 0.937 403 L HN -0.032 nan 8.230 nan 0.000 0.450 407 K N 1.168 121.566 120.400 -0.003 0.000 2.422 407 K HA 0.631 4.953 4.320 0.004 0.000 0.251 407 K C 0.062 176.670 176.600 0.014 0.000 0.933 407 K CA 0.334 56.621 56.287 0.000 0.000 0.798 407 K CB 1.561 34.056 32.500 -0.009 0.000 1.238 407 K HN 1.439 nan 8.250 nan 0.000 0.428 408 T N 0.333 114.901 114.554 0.024 0.000 13.355 408 T HA -0.230 4.122 4.350 0.004 0.000 0.473 408 T C 0.663 175.399 174.700 0.060 0.000 1.396 408 T CA 0.440 62.562 62.100 0.037 0.000 2.587 408 T CB -1.531 67.353 68.868 0.027 0.000 2.704 408 T HN 0.711 nan 8.240 nan 0.000 0.211 409 N N 2.326 121.066 118.700 0.067 0.000 2.585 409 N HA 0.011 4.753 4.740 0.004 0.000 0.188 409 N C 0.512 176.105 175.510 0.137 0.000 1.102 409 N CA 1.117 54.232 53.050 0.109 0.000 0.920 409 N CB -0.699 37.845 38.487 0.095 0.000 0.963 409 N HN 0.557 nan 8.380 nan 0.000 0.447 410 D N 0.150 120.599 120.400 0.082 0.000 2.494 410 D HA -0.043 4.599 4.640 0.004 0.000 0.249 410 D C 0.894 177.253 176.300 0.098 0.000 1.223 410 D CA 0.359 54.405 54.000 0.077 0.000 0.865 410 D CB 0.185 40.999 40.800 0.023 0.000 0.974 410 D HN 0.252 nan 8.370 nan 0.000 0.491 411 D N -0.978 119.505 120.400 0.139 0.000 3.084 411 D HA -0.067 4.576 4.640 0.004 0.000 0.294 411 D C 1.494 177.893 176.300 0.166 0.000 1.165 411 D CA -0.218 53.852 54.000 0.116 0.000 1.008 411 D CB -0.220 40.639 40.800 0.099 0.000 1.266 411 D HN 0.082 nan 8.370 nan 0.000 0.449 412 F N 1.007 121.005 119.950 0.080 0.000 2.102 412 F HA -0.087 4.442 4.527 0.004 0.000 0.298 412 F C 2.098 177.954 175.800 0.094 0.000 1.105 412 F CA 1.294 59.340 58.000 0.078 0.000 1.239 412 F CB -0.616 38.436 39.000 0.087 0.000 0.991 412 F HN -0.022 nan 8.300 nan 0.000 0.474 413 F N 1.459 121.450 119.950 0.068 0.000 2.008 413 F HA -0.216 4.313 4.527 0.004 0.000 0.297 413 F C 1.680 177.402 175.800 -0.130 0.000 1.156 413 F CA 1.956 59.940 58.000 -0.027 0.000 1.191 413 F CB -0.974 38.051 39.000 0.042 0.000 0.955 413 F HN -0.011 nan 8.300 nan 0.000 0.497 417 K N 0.000 120.193 120.400 -0.346 0.000 2.780 417 K HA 0.000 4.322 4.320 0.004 0.000 0.191 417 K CA 0.000 56.130 56.287 -0.262 0.000 0.838 417 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543