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 1vf7_1_A DATA FIRST_RESID 26 DATA SEQUENCE TLNTELPGRT NAFRIAEVRP QVNGIILKRL FKEGSDVKAG QQLYQIDPAT DATA SEQUENCE YEADYQSAQA NLASTQEQAQ RYKLLVADQA VSKQQYADAN AAYLQSKAAV DATA SEQUENCE EQARINLRYT KVLSPISGRI GRSAVTEGAL VTNGQANAMA TVQQLDPIYV DATA SEQUENCE DVTQPSTALL RLRRELASGQ LERAGDNAAK VSLKLEDGSQ YPLEGRLEFS DATA SEQUENCE EVSVDEGTGS VTIRAVFPNP NNELLPGMFV HAQLQEG 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.705 174.700 0.008 0.000 1.109 26 T CA 0.000 62.105 62.100 0.008 0.000 1.349 26 T CB 0.000 68.871 68.868 0.006 0.000 0.612 27 L N 3.955 125.184 121.223 0.010 0.000 2.384 27 L HA 0.400 4.740 4.340 0.000 0.000 0.258 27 L C -0.412 176.467 176.870 0.016 0.000 1.266 27 L CA -0.256 54.590 54.840 0.010 0.000 1.162 27 L CB -0.396 41.668 42.059 0.009 0.000 1.375 27 L HN 0.212 nan 8.230 nan 0.000 0.420 28 N N 2.367 121.075 118.700 0.015 0.000 2.521 28 N HA 0.132 4.873 4.740 0.000 0.000 0.236 28 N C 0.156 175.676 175.510 0.018 0.000 1.067 28 N CA -0.140 52.923 53.050 0.021 0.000 0.939 28 N CB 1.167 39.666 38.487 0.021 0.000 1.201 28 N HN 0.389 nan 8.380 nan 0.000 0.511 29 T N -0.568 114.003 114.554 0.028 0.000 2.897 29 T HA 0.341 4.691 4.350 0.000 0.000 0.294 29 T C 0.183 174.907 174.700 0.040 0.000 1.004 29 T CA -0.639 61.478 62.100 0.028 0.000 1.106 29 T CB 1.581 70.472 68.868 0.038 0.000 0.949 29 T HN 0.279 nan 8.240 nan 0.000 0.520 30 E N 2.006 122.219 120.200 0.021 0.000 2.185 30 E HA 0.406 4.756 4.350 0.000 0.000 0.261 30 E C -0.902 175.766 176.600 0.113 0.000 0.879 30 E CA -0.610 55.813 56.400 0.038 0.000 0.756 30 E CB 1.464 31.096 29.700 -0.114 0.000 1.152 30 E HN 0.565 nan 8.360 nan 0.000 0.416 31 L N 4.746 126.076 121.223 0.179 0.000 2.296 31 L HA 0.468 4.809 4.340 0.000 0.000 0.286 31 L C -2.194 174.792 176.870 0.195 0.000 1.023 31 L CA -2.352 52.586 54.840 0.163 0.000 0.812 31 L CB 0.898 43.019 42.059 0.104 0.000 1.223 31 L HN 0.275 nan 8.230 nan 0.000 0.421 32 P HA 0.221 nan 4.420 nan 0.000 0.276 32 P C -0.313 176.928 177.300 -0.099 0.000 1.253 32 P CA 0.142 63.201 63.100 -0.069 0.000 0.766 32 P CB 1.490 33.163 31.700 -0.045 0.000 0.845 33 G N 3.265 111.985 108.800 -0.134 0.000 2.725 33 G HA2 0.657 4.617 3.960 0.000 0.000 0.288 33 G HA3 0.657 4.617 3.960 0.000 0.000 0.288 33 G C -1.330 173.543 174.900 -0.045 0.000 1.399 33 G CA -0.967 44.086 45.100 -0.078 0.000 0.859 33 G HN 0.344 nan 8.290 nan 0.000 0.479 34 R N 0.264 120.769 120.500 0.008 0.000 2.494 34 R HA 0.518 4.858 4.340 0.000 0.000 0.305 34 R C -0.002 176.329 176.300 0.051 0.000 0.959 34 R CA -0.641 55.516 56.100 0.095 0.000 0.864 34 R CB 1.714 32.110 30.300 0.160 0.000 1.159 34 R HN 0.695 nan 8.270 nan 0.000 0.446 35 T N 0.622 115.190 114.554 0.023 0.000 2.937 35 T HA 0.158 4.509 4.350 0.000 0.000 0.316 35 T C 0.105 174.833 174.700 0.046 0.000 1.079 35 T CA -0.374 61.729 62.100 0.006 0.000 1.131 35 T CB 0.298 69.131 68.868 -0.058 0.000 1.000 35 T HN 0.445 nan 8.240 nan 0.000 0.549 36 N N -0.427 118.323 118.700 0.083 0.000 2.504 36 N HA 0.546 5.286 4.740 0.000 0.000 0.268 36 N C -1.037 174.534 175.510 0.101 0.000 1.184 36 N CA -0.468 52.644 53.050 0.103 0.000 0.875 36 N CB 1.793 40.370 38.487 0.149 0.000 1.630 36 N HN 1.008 nan 8.380 nan 0.000 0.486 37 A N 1.419 124.277 122.820 0.063 0.000 2.477 37 A HA 0.186 4.506 4.320 0.000 0.000 0.246 37 A C 1.006 178.576 177.584 -0.024 0.000 1.078 37 A CA -0.093 51.962 52.037 0.030 0.000 0.770 37 A CB -0.332 18.684 19.000 0.026 0.000 1.011 37 A HN 0.771 nan 8.150 nan 0.000 0.494 38 F N 1.983 121.756 119.950 -0.296 0.000 2.043 38 F HA -0.097 4.431 4.527 0.000 0.000 0.297 38 F C 1.400 177.046 175.800 -0.257 0.000 1.121 38 F CA 2.268 59.943 58.000 -0.543 0.000 1.199 38 F CB 0.126 38.873 39.000 -0.420 0.000 0.968 38 F HN 0.602 nan 8.300 nan 0.000 0.478 39 R N -0.357 120.234 120.500 0.151 0.000 2.698 39 R HA 0.546 4.886 4.340 0.000 0.000 0.275 39 R C -1.716 174.614 176.300 0.050 0.000 1.001 39 R CA -0.662 55.498 56.100 0.099 0.000 0.896 39 R CB 1.863 32.262 30.300 0.165 0.000 1.218 39 R HN 0.011 nan 8.270 nan 0.000 0.462 40 I N 2.459 123.047 120.570 0.030 0.000 2.439 40 I HA 0.468 4.638 4.170 0.000 0.000 0.285 40 I C -0.733 175.386 176.117 0.004 0.000 1.021 40 I CA -0.667 60.640 61.300 0.012 0.000 1.091 40 I CB 2.059 40.066 38.000 0.011 0.000 1.242 40 I HN 0.596 nan 8.210 nan 0.000 0.439 41 A N 5.901 128.717 122.820 -0.007 0.000 2.335 41 A HA 0.574 4.894 4.320 0.000 0.000 0.304 41 A C -0.356 177.214 177.584 -0.023 0.000 1.118 41 A CA -0.610 51.418 52.037 -0.015 0.000 0.757 41 A CB 0.777 19.766 19.000 -0.019 0.000 1.188 41 A HN 0.720 nan 8.150 nan 0.000 0.460 42 E N 0.882 121.070 120.200 -0.020 0.000 2.398 42 E HA 0.328 4.678 4.350 0.000 0.000 0.263 42 E C -0.652 175.932 176.600 -0.025 0.000 1.046 42 E CA -0.209 56.179 56.400 -0.020 0.000 0.908 42 E CB 1.162 30.851 29.700 -0.017 0.000 0.963 42 E HN 0.372 nan 8.360 nan 0.000 0.431 43 V N 3.582 123.488 119.914 -0.012 0.000 2.370 43 V HA 0.389 4.510 4.120 0.000 0.000 0.283 43 V C -0.018 176.057 176.094 -0.031 0.000 1.023 43 V CA -0.500 61.797 62.300 -0.004 0.000 0.857 43 V CB 0.877 32.738 31.823 0.063 0.000 0.985 43 V HN 0.588 nan 8.190 nan 0.000 0.443 44 R N 4.978 125.438 120.500 -0.068 0.000 2.673 44 R HA 0.580 4.920 4.340 0.000 0.000 0.281 44 R C -2.860 173.361 176.300 -0.133 0.000 0.991 44 R CA -1.617 54.424 56.100 -0.098 0.000 0.896 44 R CB 2.860 33.108 30.300 -0.085 0.000 1.201 44 R HN 0.474 nan 8.270 nan 0.000 0.457 45 P HA 0.109 nan 4.420 nan 0.000 0.278 45 P C -0.769 176.440 177.300 -0.152 0.000 1.238 45 P CA -0.294 62.719 63.100 -0.144 0.000 0.794 45 P CB 1.059 32.682 31.700 -0.128 0.000 0.955 46 Q N 0.180 119.863 119.800 -0.195 0.000 2.198 46 Q HA 0.331 4.671 4.340 0.000 0.000 0.209 46 Q C -0.094 175.890 176.000 -0.026 0.000 0.848 46 Q CA -0.089 55.590 55.803 -0.206 0.000 0.974 46 Q CB 1.065 29.415 28.738 -0.646 0.000 1.115 46 Q HN 0.208 nan 8.270 nan 0.000 0.494 47 V N 1.112 121.007 119.914 -0.031 0.000 3.077 47 V HA 0.232 4.353 4.120 0.000 0.000 0.299 47 V C -1.470 174.638 176.094 0.024 0.000 1.276 47 V CA -0.996 61.293 62.300 -0.018 0.000 0.993 47 V CB 2.564 34.284 31.823 -0.172 0.000 1.076 47 V HN 0.193 nan 8.190 nan 0.000 0.434 48 N N 2.568 121.339 118.700 0.119 0.000 2.503 48 N HA 0.797 5.537 4.740 0.000 0.000 0.267 48 N C 0.239 175.870 175.510 0.203 0.000 1.214 48 N CA 0.778 53.906 53.050 0.130 0.000 0.959 48 N CB 1.630 40.194 38.487 0.128 0.000 1.142 48 N HN 1.218 nan 8.380 nan 0.000 0.455 49 G N -0.333 108.540 108.800 0.122 0.000 2.345 49 G HA2 0.168 4.128 3.960 0.000 0.000 0.285 49 G HA3 0.168 4.128 3.960 0.000 0.000 0.285 49 G C -1.811 173.128 174.900 0.064 0.000 1.297 49 G CA -0.715 44.462 45.100 0.128 0.000 0.875 49 G HN 0.331 nan 8.290 nan 0.000 0.506 50 I N 0.962 121.572 120.570 0.066 0.000 2.378 50 I HA 0.402 4.572 4.170 0.000 0.000 0.291 50 I C 0.174 176.320 176.117 0.049 0.000 0.992 50 I CA -0.628 60.698 61.300 0.043 0.000 1.154 50 I CB 1.234 39.257 38.000 0.038 0.000 1.315 50 I HN 0.385 nan 8.210 nan 0.000 0.448 51 I N 6.586 127.177 120.570 0.035 0.000 2.494 51 I HA -0.090 4.080 4.170 0.000 0.000 0.289 51 I C 1.263 177.419 176.117 0.066 0.000 1.106 51 I CA 0.127 61.462 61.300 0.058 0.000 1.369 51 I CB 0.607 38.643 38.000 0.060 0.000 1.410 51 I HN 0.500 nan 8.210 nan 0.000 0.523 52 L N 6.729 127.997 121.223 0.074 0.000 2.095 52 L HA 0.121 4.461 4.340 0.000 0.000 0.204 52 L C 0.574 177.478 176.870 0.056 0.000 1.080 52 L CA 1.694 56.569 54.840 0.060 0.000 0.759 52 L CB -0.214 41.882 42.059 0.061 0.000 0.914 52 L HN 0.484 nan 8.230 nan 0.000 0.439 53 K N -2.242 118.206 120.400 0.081 0.000 2.550 53 K HA 0.253 4.573 4.320 0.000 0.000 0.252 53 K C 0.358 176.989 176.600 0.053 0.000 0.943 53 K CA -0.427 55.888 56.287 0.046 0.000 0.806 53 K CB 2.240 34.755 32.500 0.026 0.000 1.289 53 K HN -0.230 nan 8.250 nan 0.000 0.435 54 R N 2.676 123.136 120.500 -0.066 0.000 2.062 54 R HA 0.099 4.440 4.340 0.000 0.000 0.226 54 R C 0.631 176.718 176.300 -0.354 0.000 1.125 54 R CA 1.959 57.874 56.100 -0.309 0.000 0.966 54 R CB -0.004 30.015 30.300 -0.468 0.000 0.861 54 R HN 0.780 nan 8.270 nan 0.000 0.433 55 L N -2.501 118.587 121.223 -0.225 0.000 3.704 55 L HA -0.275 4.065 4.340 0.000 0.000 0.396 55 L C -0.173 176.661 176.870 -0.060 0.000 0.713 55 L CA 1.036 55.809 54.840 -0.111 0.000 2.823 55 L CB -1.703 40.339 42.059 -0.028 0.000 0.891 55 L HN 0.267 nan 8.230 nan 0.000 0.687 56 F N 0.191 120.034 119.950 -0.178 0.000 2.561 56 F HA 0.708 5.237 4.527 0.003 0.000 0.321 56 F C 0.224 175.959 175.800 -0.109 0.000 1.065 56 F CA -1.416 56.502 58.000 -0.137 0.000 0.934 56 F CB 1.199 40.105 39.000 -0.158 0.000 1.215 56 F HN -0.121 nan 8.300 nan 0.000 0.471 57 K N 2.174 122.635 120.400 0.101 0.000 2.322 57 K HA 0.131 4.451 4.320 0.000 0.000 0.283 57 K C -0.422 176.310 176.600 0.220 0.000 1.042 57 K CA -0.206 56.109 56.287 0.047 0.000 0.958 57 K CB 0.518 33.041 32.500 0.037 0.000 0.984 57 K HN 0.836 nan 8.250 nan 0.000 0.473 58 E N 2.112 122.377 120.200 0.109 0.000 2.366 58 E HA 0.081 4.431 4.350 0.000 0.000 0.266 58 E C 0.040 176.714 176.600 0.124 0.000 1.015 58 E CA 0.504 57.023 56.400 0.199 0.000 0.906 58 E CB 0.515 30.272 29.700 0.094 0.000 0.979 58 E HN 0.865 nan 8.360 nan 0.000 0.443 59 G N 2.701 111.569 108.800 0.114 0.000 2.587 59 G HA2 -0.173 3.787 3.960 0.000 0.000 0.274 59 G HA3 -0.173 3.787 3.960 0.000 0.000 0.274 59 G C -0.134 174.792 174.900 0.043 0.000 1.046 59 G CA 0.309 45.440 45.100 0.053 0.000 1.308 59 G HN 0.678 nan 8.290 nan 0.000 0.529 60 S N -0.536 115.181 115.700 0.029 0.000 2.661 60 S HA 0.710 5.180 4.470 0.000 0.000 0.268 60 S C -1.407 173.182 174.600 -0.018 0.000 1.162 60 S CA -0.818 57.394 58.200 0.019 0.000 0.817 60 S CB 2.017 65.250 63.200 0.055 0.000 1.141 60 S HN 0.202 nan 8.310 nan 0.000 0.477 61 D N 1.823 122.212 120.400 -0.019 0.000 2.359 61 D HA 0.498 5.138 4.640 0.000 0.000 0.230 61 D C -0.013 176.257 176.300 -0.050 0.000 1.118 61 D CA -0.103 53.874 54.000 -0.038 0.000 0.844 61 D CB 1.576 42.358 40.800 -0.030 0.000 1.059 61 D HN 0.701 nan 8.370 nan 0.000 0.493 62 V N -0.238 119.628 119.914 -0.081 0.000 2.667 62 V HA 0.542 4.662 4.120 0.000 0.000 0.308 62 V C -0.208 175.840 176.094 -0.076 0.000 1.048 62 V CA -0.902 61.343 62.300 -0.091 0.000 0.928 62 V CB 2.151 33.879 31.823 -0.158 0.000 1.004 62 V HN 0.196 nan 8.190 nan 0.000 0.444 63 K N 3.448 123.812 120.400 -0.061 0.000 2.213 63 K HA 0.702 5.022 4.320 0.000 0.000 0.270 63 K C 0.249 176.819 176.600 -0.050 0.000 1.002 63 K CA -0.191 56.064 56.287 -0.052 0.000 0.868 63 K CB 1.814 34.291 32.500 -0.039 0.000 1.093 63 K HN 1.121 nan 8.250 nan 0.000 0.454 64 A N 1.921 124.711 122.820 -0.050 0.000 2.608 64 A HA 0.196 4.517 4.320 0.000 0.000 0.239 64 A C 1.367 178.934 177.584 -0.028 0.000 1.018 64 A CA 1.337 53.350 52.037 -0.040 0.000 0.766 64 A CB -0.820 18.160 19.000 -0.034 0.000 0.928 64 A HN 1.052 nan 8.150 nan 0.000 0.512 65 G N 1.004 109.792 108.800 -0.022 0.000 2.199 65 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 65 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 65 G C 0.295 175.192 174.900 -0.005 0.000 0.982 65 G CA 0.711 45.806 45.100 -0.009 0.000 0.632 65 G HN 1.752 nan 8.290 nan 0.000 0.529 66 Q N 0.489 120.280 119.800 -0.015 0.000 2.299 66 Q HA 0.598 4.938 4.340 0.000 0.000 0.246 66 Q C 0.176 176.177 176.000 0.002 0.000 0.935 66 Q CA -0.476 55.322 55.803 -0.008 0.000 0.887 66 Q CB 0.858 29.586 28.738 -0.015 0.000 1.223 66 Q HN 0.374 nan 8.270 nan 0.000 0.439 67 Q N 2.480 122.291 119.800 0.019 0.000 2.286 67 Q HA 0.091 4.432 4.340 0.000 0.000 0.267 67 Q C -0.138 175.892 176.000 0.050 0.000 1.028 67 Q CA 0.043 55.871 55.803 0.042 0.000 0.901 67 Q CB 0.607 29.372 28.738 0.045 0.000 1.183 67 Q HN 0.893 nan 8.270 nan 0.000 0.392 68 L N 3.801 125.069 121.223 0.075 0.000 2.470 68 L HA 0.199 4.539 4.340 0.000 0.000 0.219 68 L C -0.350 176.482 176.870 -0.064 0.000 1.071 68 L CA 0.196 55.075 54.840 0.066 0.000 0.850 68 L CB 0.407 42.459 42.059 -0.010 0.000 1.040 68 L HN 0.588 nan 8.230 nan 0.000 0.475 69 Y N -0.998 119.386 120.300 0.140 0.000 2.562 69 Y HA 0.490 5.039 4.550 -0.001 0.000 0.345 69 Y C -0.432 175.501 175.900 0.054 0.000 1.045 69 Y CA -1.073 57.082 58.100 0.093 0.000 1.028 69 Y CB 1.707 40.219 38.460 0.086 0.000 1.297 69 Y HN -0.214 nan 8.280 nan 0.000 0.463 70 Q N 2.311 122.238 119.800 0.212 0.000 2.368 70 Q HA 0.526 4.867 4.340 0.000 0.000 0.263 70 Q C -1.493 174.581 176.000 0.123 0.000 1.009 70 Q CA -0.184 55.698 55.803 0.132 0.000 0.818 70 Q CB 0.767 29.558 28.738 0.087 0.000 1.239 70 Q HN 0.643 nan 8.270 nan 0.000 0.464 71 I N 2.846 123.475 120.570 0.098 0.000 2.529 71 I HA 0.051 4.221 4.170 0.000 0.000 0.284 71 I C 0.422 176.602 176.117 0.105 0.000 1.082 71 I CA -0.347 61.004 61.300 0.085 0.000 1.406 71 I CB 0.665 38.700 38.000 0.058 0.000 1.405 71 I HN 0.648 nan 8.210 nan 0.000 0.548 72 D N 9.354 129.819 120.400 0.108 0.000 2.554 72 D HA -0.045 4.595 4.640 0.000 0.000 0.251 72 D C -1.497 174.901 176.300 0.164 0.000 1.213 72 D CA -0.941 53.123 54.000 0.107 0.000 0.900 72 D CB 0.926 41.775 40.800 0.082 0.000 1.135 72 D HN 0.280 nan 8.370 nan 0.000 0.522 73 P HA 0.119 nan 4.420 nan 0.000 0.261 73 P C 0.865 178.261 177.300 0.159 0.000 1.268 73 P CA 0.016 63.234 63.100 0.196 0.000 0.833 73 P CB 0.382 32.153 31.700 0.119 0.000 1.231 74 A N 0.703 123.578 122.820 0.090 0.000 1.883 74 A HA -0.158 4.162 4.320 0.000 0.000 0.217 74 A C 2.219 179.816 177.584 0.022 0.000 1.186 74 A CA 2.460 54.526 52.037 0.049 0.000 0.624 74 A CB -1.871 17.145 19.000 0.027 0.000 0.822 74 A HN 0.194 nan 8.150 nan 0.000 0.444 75 T N -1.496 113.033 114.554 -0.043 0.000 2.857 75 T HA -0.090 4.260 4.350 0.000 0.000 0.266 75 T C 1.688 176.302 174.700 -0.142 0.000 1.048 75 T CA 1.524 63.544 62.100 -0.133 0.000 1.139 75 T CB -0.411 68.303 68.868 -0.257 0.000 0.874 75 T HN 0.581 nan 8.240 nan 0.000 0.455 76 Y N 1.216 121.537 120.300 0.034 0.000 2.242 76 Y HA -0.093 4.456 4.550 -0.000 0.000 0.291 76 Y C 2.715 178.656 175.900 0.069 0.000 1.137 76 Y CA 1.031 59.154 58.100 0.038 0.000 1.181 76 Y CB -0.095 38.373 38.460 0.014 0.000 0.989 76 Y HN 0.143 nan 8.280 nan 0.000 0.527 77 E N 0.736 121.063 120.200 0.211 0.000 2.038 77 E HA -0.225 4.125 4.350 0.000 0.000 0.195 77 E C 2.251 178.945 176.600 0.156 0.000 1.000 77 E CA 1.629 58.137 56.400 0.180 0.000 0.803 77 E CB -0.496 29.280 29.700 0.127 0.000 0.750 77 E HN 0.315 nan 8.360 nan 0.000 0.448 78 A N 0.733 123.605 122.820 0.086 0.000 1.877 78 A HA -0.186 4.134 4.320 0.000 0.000 0.216 78 A C 1.925 179.541 177.584 0.053 0.000 1.186 78 A CA 1.938 54.004 52.037 0.048 0.000 0.620 78 A CB -0.827 18.180 19.000 0.012 0.000 0.822 78 A HN 0.308 nan 8.150 nan 0.000 0.443 79 D N -1.930 118.506 120.400 0.060 0.000 2.263 79 D HA -0.132 4.509 4.640 0.000 0.000 0.208 79 D C 1.468 177.847 176.300 0.131 0.000 0.971 79 D CA 1.226 55.267 54.000 0.068 0.000 0.867 79 D CB -0.299 40.533 40.800 0.053 0.000 0.929 79 D HN 0.649 nan 8.370 nan 0.000 0.492 80 Y N 1.087 121.408 120.300 0.036 0.000 2.420 80 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 80 Y C 1.966 177.875 175.900 0.014 0.000 1.119 80 Y CA 0.916 59.033 58.100 0.028 0.000 1.229 80 Y CB 0.184 38.666 38.460 0.037 0.000 1.026 80 Y HN -0.177 nan 8.280 nan 0.000 0.554 81 Q N -0.177 119.580 119.800 -0.071 0.000 2.096 81 Q HA -0.089 4.251 4.340 0.000 0.000 0.197 81 Q C 2.483 178.401 176.000 -0.136 0.000 0.964 81 Q CA 1.638 57.344 55.803 -0.162 0.000 0.838 81 Q CB -0.425 28.284 28.738 -0.047 0.000 0.906 81 Q HN 0.599 nan 8.270 nan 0.000 0.444 82 S N 0.847 116.506 115.700 -0.067 0.000 2.383 82 S HA -0.028 4.442 4.470 0.000 0.000 0.227 82 S C 2.175 176.736 174.600 -0.064 0.000 1.026 82 S CA 0.947 59.115 58.200 -0.053 0.000 0.981 82 S CB -0.335 62.849 63.200 -0.026 0.000 0.818 82 S HN 0.330 nan 8.310 nan 0.000 0.472 83 A N 1.764 124.546 122.820 -0.063 0.000 1.908 83 A HA -0.182 4.139 4.320 0.000 0.000 0.218 83 A C 2.340 179.857 177.584 -0.111 0.000 1.181 83 A CA 1.749 53.750 52.037 -0.060 0.000 0.627 83 A CB -0.996 18.001 19.000 -0.006 0.000 0.818 83 A HN 0.602 nan 8.150 nan 0.000 0.445 84 Q N -0.962 118.706 119.800 -0.221 0.000 2.135 84 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 84 Q C 2.372 178.300 176.000 -0.119 0.000 0.981 84 Q CA 1.476 57.146 55.803 -0.222 0.000 0.856 84 Q CB -0.340 28.183 28.738 -0.359 0.000 0.902 84 Q HN 0.725 nan 8.270 nan 0.000 0.425 85 A N 0.794 123.553 122.820 -0.101 0.000 1.872 85 A HA -0.211 4.109 4.320 0.000 0.000 0.214 85 A C 1.719 179.279 177.584 -0.041 0.000 1.187 85 A CA 1.555 53.555 52.037 -0.062 0.000 0.614 85 A CB -0.774 18.193 19.000 -0.055 0.000 0.826 85 A HN 0.486 nan 8.150 nan 0.000 0.442 86 N N -0.412 118.264 118.700 -0.040 0.000 2.104 86 N HA -0.188 4.552 4.740 0.000 0.000 0.190 86 N C 1.617 177.121 175.510 -0.010 0.000 1.024 86 N CA 1.683 54.718 53.050 -0.025 0.000 0.853 86 N CB -0.280 38.192 38.487 -0.025 0.000 1.008 86 N HN 0.337 nan 8.380 nan 0.000 0.424 87 L N 0.455 121.670 121.223 -0.014 0.000 2.056 87 L HA 0.127 4.467 4.340 0.000 0.000 0.207 87 L C 2.191 179.092 176.870 0.052 0.000 1.078 87 L CA 1.860 56.713 54.840 0.020 0.000 0.749 87 L CB -1.074 40.982 42.059 -0.005 0.000 0.901 87 L HN 0.243 nan 8.230 nan 0.000 0.433 88 A N -1.385 121.443 122.820 0.013 0.000 1.986 88 A HA -0.252 4.068 4.320 0.000 0.000 0.220 88 A C 2.519 180.106 177.584 0.005 0.000 1.171 88 A CA 2.133 54.176 52.037 0.010 0.000 0.640 88 A CB -1.045 17.948 19.000 -0.012 0.000 0.811 88 A HN 0.587 nan 8.150 nan 0.000 0.451 89 S N -0.859 114.840 115.700 -0.001 0.000 2.341 89 S HA -0.127 4.343 4.470 0.000 0.000 0.216 89 S C 2.279 176.867 174.600 -0.020 0.000 1.034 89 S CA 2.099 60.290 58.200 -0.015 0.000 0.964 89 S CB -0.771 62.418 63.200 -0.018 0.000 0.882 89 S HN 0.807 nan 8.310 nan 0.000 0.469 90 T N -0.179 114.380 114.554 0.008 0.000 2.915 90 T HA -0.111 4.239 4.350 0.000 0.000 0.269 90 T C 1.927 176.653 174.700 0.042 0.000 1.071 90 T CA 1.541 63.652 62.100 0.018 0.000 1.132 90 T CB -0.610 68.293 68.868 0.057 0.000 0.878 90 T HN 0.576 nan 8.240 nan 0.000 0.479 91 Q N 0.822 120.686 119.800 0.106 0.000 2.020 91 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 91 Q C 2.553 178.458 176.000 -0.159 0.000 0.982 91 Q CA 1.658 57.428 55.803 -0.055 0.000 0.838 91 Q CB -0.238 28.554 28.738 0.090 0.000 0.899 91 Q HN 0.569 nan 8.270 nan 0.000 0.423 92 E N 0.575 120.727 120.200 -0.080 0.000 2.085 92 E HA -0.297 4.054 4.350 0.000 0.000 0.194 92 E C 1.923 178.460 176.600 -0.106 0.000 0.994 92 E CA 1.986 58.339 56.400 -0.078 0.000 0.801 92 E CB -0.130 29.543 29.700 -0.046 0.000 0.743 92 E HN 0.530 nan 8.360 nan 0.000 0.453 93 Q N 0.009 119.721 119.800 -0.147 0.000 2.084 93 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 93 Q C 2.088 177.894 176.000 -0.324 0.000 0.978 93 Q CA 1.999 57.640 55.803 -0.270 0.000 0.844 93 Q CB -0.299 28.241 28.738 -0.330 0.000 0.898 93 Q HN 0.292 nan 8.270 nan 0.000 0.426 94 A N 0.421 123.103 122.820 -0.231 0.000 1.883 94 A HA -0.294 4.026 4.320 0.000 0.000 0.217 94 A C 2.018 179.612 177.584 0.017 0.000 1.186 94 A CA 1.824 53.790 52.037 -0.119 0.000 0.624 94 A CB -0.767 18.087 19.000 -0.243 0.000 0.822 94 A HN 0.582 nan 8.150 nan 0.000 0.444 95 Q N -1.149 118.597 119.800 -0.090 0.000 2.030 95 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 95 Q C 2.435 178.448 176.000 0.022 0.000 0.986 95 Q CA 1.948 57.724 55.803 -0.044 0.000 0.843 95 Q CB -0.186 28.504 28.738 -0.080 0.000 0.904 95 Q HN 0.652 nan 8.270 nan 0.000 0.420 96 R N -0.633 119.891 120.500 0.040 0.000 2.083 96 R HA -0.194 4.146 4.340 0.000 0.000 0.237 96 R C 2.023 178.476 176.300 0.255 0.000 1.137 96 R CA 1.604 57.774 56.100 0.118 0.000 0.951 96 R CB -0.134 30.246 30.300 0.133 0.000 0.851 96 R HN 0.295 nan 8.270 nan 0.000 0.434 97 Y N 0.566 120.899 120.300 0.055 0.000 2.293 97 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 97 Y C 2.165 178.045 175.900 -0.032 0.000 1.137 97 Y CA 0.970 59.129 58.100 0.099 0.000 1.202 97 Y CB -0.475 38.135 38.460 0.250 0.000 0.990 97 Y HN 0.095 nan 8.280 nan 0.000 0.537 98 K N 0.317 120.742 120.400 0.042 0.000 2.057 98 K HA -0.142 4.179 4.320 0.000 0.000 0.207 98 K C 1.865 178.319 176.600 -0.244 0.000 1.049 98 K CA 1.167 57.208 56.287 -0.409 0.000 0.931 98 K CB -0.267 32.111 32.500 -0.205 0.000 0.714 98 K HN 0.268 nan 8.250 nan 0.000 0.440 99 L N 0.692 121.859 121.223 -0.094 0.000 2.044 99 L HA -0.136 4.204 4.340 0.000 0.000 0.205 99 L C 2.387 179.214 176.870 -0.071 0.000 1.075 99 L CA 0.823 55.620 54.840 -0.071 0.000 0.747 99 L CB -0.394 41.647 42.059 -0.031 0.000 0.903 99 L HN 0.199 nan 8.230 nan 0.000 0.435 100 L N -0.800 120.394 121.223 -0.048 0.000 2.083 100 L HA -0.202 4.138 4.340 0.000 0.000 0.209 100 L C 2.561 179.369 176.870 -0.104 0.000 1.083 100 L CA 0.837 55.634 54.840 -0.072 0.000 0.752 100 L CB -0.436 41.567 42.059 -0.094 0.000 0.899 100 L HN 0.111 nan 8.230 nan 0.000 0.433 101 V N -0.230 119.604 119.914 -0.133 0.000 2.667 101 V HA -0.151 3.970 4.120 0.000 0.000 0.252 101 V C 2.565 178.585 176.094 -0.123 0.000 1.065 101 V CA 1.454 63.673 62.300 -0.134 0.000 1.083 101 V CB 0.092 31.815 31.823 -0.167 0.000 0.692 101 V HN 0.423 nan 8.190 nan 0.000 0.468 102 A N -0.336 122.403 122.820 -0.134 0.000 1.933 102 A HA -0.186 4.134 4.320 0.000 0.000 0.218 102 A C 1.628 179.170 177.584 -0.069 0.000 1.175 102 A CA 1.923 53.899 52.037 -0.102 0.000 0.628 102 A CB -0.412 18.530 19.000 -0.097 0.000 0.814 102 A HN 0.604 nan 8.150 nan 0.000 0.444 103 D N 0.605 120.966 120.400 -0.065 0.000 2.395 103 D HA 0.089 4.730 4.640 0.000 0.000 0.226 103 D C -0.084 176.186 176.300 -0.050 0.000 1.146 103 D CA 0.306 54.276 54.000 -0.050 0.000 0.830 103 D CB -0.028 40.745 40.800 -0.045 0.000 0.958 103 D HN 0.493 nan 8.370 nan 0.000 0.501 104 Q N -0.699 119.068 119.800 -0.056 0.000 2.372 104 Q HA -0.268 4.072 4.340 0.000 0.000 0.333 104 Q C 0.733 176.697 176.000 -0.060 0.000 1.285 104 Q CA 0.891 56.662 55.803 -0.054 0.000 0.983 104 Q CB -2.579 26.136 28.738 -0.038 0.000 1.229 104 Q HN 0.381 nan 8.270 nan 0.000 0.442 105 A N -0.704 122.070 122.820 -0.076 0.000 2.178 105 A HA 0.346 4.667 4.320 0.000 0.000 0.211 105 A C 1.084 178.591 177.584 -0.128 0.000 1.157 105 A CA 0.836 52.822 52.037 -0.085 0.000 0.780 105 A CB 0.478 19.431 19.000 -0.077 0.000 0.828 105 A HN 0.747 nan 8.150 nan 0.000 0.476 106 V N -2.808 117.013 119.914 -0.154 0.000 3.126 106 V HA 0.752 4.872 4.120 0.000 0.000 0.314 106 V C -0.005 176.030 176.094 -0.098 0.000 1.138 106 V CA -0.435 61.748 62.300 -0.195 0.000 1.034 106 V CB 1.292 32.857 31.823 -0.429 0.000 1.075 106 V HN 0.419 nan 8.190 nan 0.000 0.442 107 S N 0.609 116.270 115.700 -0.065 0.000 2.617 107 S HA 0.370 4.841 4.470 0.000 0.000 0.269 107 S C 0.774 175.401 174.600 0.044 0.000 1.292 107 S CA -0.264 57.930 58.200 -0.010 0.000 1.010 107 S CB 0.962 64.160 63.200 -0.002 0.000 0.944 107 S HN 0.825 nan 8.310 nan 0.000 0.536 108 K N 0.448 120.883 120.400 0.058 0.000 2.074 108 K HA -0.231 4.089 4.320 0.000 0.000 0.209 108 K C 2.218 178.891 176.600 0.121 0.000 1.048 108 K CA 1.923 58.276 56.287 0.109 0.000 0.926 108 K CB -0.306 32.240 32.500 0.077 0.000 0.713 108 K HN 0.681 nan 8.250 nan 0.000 0.444 109 Q N 1.355 121.200 119.800 0.074 0.000 2.079 109 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 109 Q C 1.877 177.921 176.000 0.074 0.000 0.974 109 Q CA 1.622 57.460 55.803 0.058 0.000 0.840 109 Q CB -0.008 28.753 28.738 0.038 0.000 0.898 109 Q HN 0.313 nan 8.270 nan 0.000 0.430 110 Q N -1.384 118.470 119.800 0.090 0.000 2.084 110 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 110 Q C 1.826 177.983 176.000 0.262 0.000 0.978 110 Q CA 1.625 57.514 55.803 0.144 0.000 0.844 110 Q CB -0.349 28.428 28.738 0.064 0.000 0.898 110 Q HN 0.501 nan 8.270 nan 0.000 0.426 111 Y N 0.946 121.334 120.300 0.147 0.000 2.181 111 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 111 Y C 2.187 178.165 175.900 0.130 0.000 1.146 111 Y CA 1.209 59.425 58.100 0.193 0.000 1.164 111 Y CB -0.562 37.966 38.460 0.113 0.000 0.982 111 Y HN 0.068 nan 8.280 nan 0.000 0.515 112 A N 0.364 123.093 122.820 -0.152 0.000 1.917 112 A HA -0.235 4.085 4.320 0.000 0.000 0.219 112 A C 1.970 179.460 177.584 -0.157 0.000 1.182 112 A CA 2.186 54.102 52.037 -0.201 0.000 0.633 112 A CB -0.937 18.039 19.000 -0.040 0.000 0.819 112 A HN 0.561 nan 8.150 nan 0.000 0.448 113 D N -0.100 120.267 120.400 -0.056 0.000 2.097 113 D HA -0.043 4.597 4.640 0.000 0.000 0.195 113 D C 2.245 178.512 176.300 -0.054 0.000 0.989 113 D CA 1.619 55.603 54.000 -0.026 0.000 0.827 113 D CB -0.484 40.334 40.800 0.029 0.000 0.966 113 D HN 0.435 nan 8.370 nan 0.000 0.456 114 A N 0.877 123.660 122.820 -0.062 0.000 1.930 114 A HA -0.182 4.139 4.320 0.000 0.000 0.217 114 A C 1.992 179.491 177.584 -0.142 0.000 1.175 114 A CA 1.299 53.264 52.037 -0.120 0.000 0.627 114 A CB -0.650 18.235 19.000 -0.192 0.000 0.815 114 A HN 0.223 nan 8.150 nan 0.000 0.443 115 N N 0.438 118.959 118.700 -0.298 0.000 2.120 115 N HA -0.158 4.583 4.740 0.000 0.000 0.188 115 N C 1.929 177.421 175.510 -0.031 0.000 1.024 115 N CA 1.450 54.365 53.050 -0.224 0.000 0.852 115 N CB -0.188 38.016 38.487 -0.473 0.000 1.003 115 N HN 0.374 nan 8.380 nan 0.000 0.424 116 A N 0.886 123.665 122.820 -0.069 0.000 1.930 116 A HA 0.043 4.363 4.320 0.000 0.000 0.217 116 A C 2.388 179.961 177.584 -0.018 0.000 1.175 116 A CA 1.681 53.698 52.037 -0.035 0.000 0.627 116 A CB -0.796 18.181 19.000 -0.039 0.000 0.815 116 A HN 0.471 nan 8.150 nan 0.000 0.443 117 A N -1.256 121.559 122.820 -0.009 0.000 1.902 117 A HA -0.110 4.210 4.320 0.000 0.000 0.217 117 A C 2.141 179.741 177.584 0.026 0.000 1.181 117 A CA 1.684 53.720 52.037 -0.002 0.000 0.623 117 A CB -0.855 18.137 19.000 -0.012 0.000 0.818 117 A HN 0.780 nan 8.150 nan 0.000 0.443 118 Y N 0.583 120.838 120.300 -0.075 0.000 2.165 118 Y HA -0.165 4.386 4.550 0.000 0.000 0.286 118 Y C 1.878 177.753 175.900 -0.042 0.000 1.155 118 Y CA 1.766 59.830 58.100 -0.060 0.000 1.164 118 Y CB -0.347 38.076 38.460 -0.062 0.000 0.978 118 Y HN 0.210 nan 8.280 nan 0.000 0.513 119 L N 0.331 121.429 121.223 -0.209 0.000 2.056 119 L HA -0.228 4.112 4.340 0.000 0.000 0.207 119 L C 2.734 179.475 176.870 -0.214 0.000 1.078 119 L CA 1.830 56.495 54.840 -0.292 0.000 0.749 119 L CB -0.749 41.239 42.059 -0.118 0.000 0.901 119 L HN 0.395 nan 8.230 nan 0.000 0.433 120 Q N -0.756 118.969 119.800 -0.126 0.000 2.119 120 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 120 Q C 2.205 178.147 176.000 -0.096 0.000 0.972 120 Q CA 1.894 57.645 55.803 -0.087 0.000 0.847 120 Q CB -0.404 28.303 28.738 -0.052 0.000 0.903 120 Q HN 0.315 nan 8.270 nan 0.000 0.433 121 S N 0.234 115.866 115.700 -0.113 0.000 2.428 121 S HA -0.089 4.381 4.470 0.000 0.000 0.230 121 S C 1.925 176.446 174.600 -0.131 0.000 1.014 121 S CA 0.917 59.062 58.200 -0.092 0.000 0.957 121 S CB -0.082 63.084 63.200 -0.055 0.000 0.784 121 S HN 0.421 nan 8.310 nan 0.000 0.499 122 K N 0.421 120.675 120.400 -0.243 0.000 2.057 122 K HA 0.064 4.385 4.320 0.000 0.000 0.206 122 K C 2.316 178.835 176.600 -0.135 0.000 1.050 122 K CA 1.033 57.170 56.287 -0.249 0.000 0.935 122 K CB -0.431 31.809 32.500 -0.432 0.000 0.715 122 K HN 0.463 nan 8.250 nan 0.000 0.439 123 A N 1.041 123.788 122.820 -0.122 0.000 1.898 123 A HA -0.079 4.241 4.320 0.000 0.000 0.216 123 A C 2.267 179.828 177.584 -0.038 0.000 1.181 123 A CA 1.735 53.729 52.037 -0.071 0.000 0.620 123 A CB -0.615 18.346 19.000 -0.064 0.000 0.819 123 A HN 0.396 nan 8.150 nan 0.000 0.442 124 A N -0.677 122.121 122.820 -0.036 0.000 1.972 124 A HA 0.001 4.322 4.320 0.000 0.000 0.219 124 A C 2.163 179.763 177.584 0.025 0.000 1.169 124 A CA 1.769 53.802 52.037 -0.006 0.000 0.635 124 A CB -0.726 18.267 19.000 -0.012 0.000 0.810 124 A HN 0.376 nan 8.150 nan 0.000 0.446 125 V N -0.273 119.652 119.914 0.019 0.000 2.548 125 V HA -0.155 3.966 4.120 0.000 0.000 0.249 125 V C 2.526 178.692 176.094 0.120 0.000 1.055 125 V CA 2.191 64.538 62.300 0.078 0.000 1.065 125 V CB -0.299 31.540 31.823 0.028 0.000 0.681 125 V HN 0.731 nan 8.190 nan 0.000 0.462 126 E N 0.248 120.472 120.200 0.039 0.000 2.072 126 E HA -0.224 4.127 4.350 0.000 0.000 0.190 126 E C 2.153 178.741 176.600 -0.019 0.000 0.982 126 E CA 1.294 57.699 56.400 0.009 0.000 0.803 126 E CB -0.291 29.398 29.700 -0.019 0.000 0.755 126 E HN 0.465 nan 8.360 nan 0.000 0.453 127 Q N 0.298 120.094 119.800 -0.007 0.000 2.061 127 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 127 Q C 1.998 177.991 176.000 -0.011 0.000 0.984 127 Q CA 2.278 58.072 55.803 -0.014 0.000 0.846 127 Q CB -0.820 27.924 28.738 0.010 0.000 0.902 127 Q HN 0.343 nan 8.270 nan 0.000 0.421 128 A N 0.191 123.047 122.820 0.060 0.000 1.930 128 A HA -0.163 4.157 4.320 0.000 0.000 0.217 128 A C 2.163 179.718 177.584 -0.048 0.000 1.175 128 A CA 1.490 53.600 52.037 0.122 0.000 0.627 128 A CB -0.564 18.604 19.000 0.279 0.000 0.815 128 A HN 0.371 nan 8.150 nan 0.000 0.443 129 R N -0.616 119.806 120.500 -0.129 0.000 2.081 129 R HA -0.108 4.233 4.340 0.000 0.000 0.235 129 R C 1.798 177.841 176.300 -0.428 0.000 1.131 129 R CA 1.504 57.297 56.100 -0.510 0.000 0.960 129 R CB -0.259 29.910 30.300 -0.218 0.000 0.856 129 R HN 0.421 nan 8.270 nan 0.000 0.436 130 I N 1.730 122.097 120.570 -0.338 0.000 2.163 130 I HA -0.235 3.935 4.170 0.000 0.000 0.240 130 I C 1.806 177.551 176.117 -0.620 0.000 1.081 130 I CA 1.275 62.264 61.300 -0.518 0.000 1.353 130 I CB -1.524 36.236 38.000 -0.400 0.000 1.054 130 I HN 0.165 nan 8.210 nan 0.000 0.407 131 N N 0.884 119.364 118.700 -0.366 0.000 2.060 131 N HA -0.225 4.515 4.740 0.000 0.000 0.195 131 N C 1.819 177.052 175.510 -0.461 0.000 1.028 131 N CA 1.216 54.061 53.050 -0.342 0.000 0.861 131 N CB -0.750 37.656 38.487 -0.134 0.000 1.029 131 N HN 0.220 nan 8.380 nan 0.000 0.428 132 L N 1.382 122.407 121.223 -0.330 0.000 2.046 132 L HA -0.060 4.280 4.340 0.000 0.000 0.208 132 L C 2.317 179.037 176.870 -0.250 0.000 1.077 132 L CA 1.574 56.257 54.840 -0.262 0.000 0.747 132 L CB -0.522 41.383 42.059 -0.255 0.000 0.896 132 L HN 0.102 nan 8.230 nan 0.000 0.432 133 R N -1.426 118.885 120.500 -0.315 0.000 2.091 133 R HA -0.216 4.124 4.340 0.000 0.000 0.238 133 R C 2.236 178.500 176.300 -0.060 0.000 1.136 133 R CA 2.004 57.968 56.100 -0.227 0.000 0.959 133 R CB -0.559 29.545 30.300 -0.325 0.000 0.856 133 R HN 0.532 nan 8.270 nan 0.000 0.437 134 Y N 0.090 120.288 120.300 -0.170 0.000 2.639 134 Y HA -0.126 4.424 4.550 -0.000 0.000 0.297 134 Y C 2.378 178.179 175.900 -0.164 0.000 1.151 134 Y CA 0.645 58.651 58.100 -0.156 0.000 1.335 134 Y CB 0.063 38.422 38.460 -0.168 0.000 0.994 134 Y HN 0.350 nan 8.280 nan 0.000 0.548 135 T N -1.878 112.644 114.554 -0.054 0.000 2.962 135 T HA -0.106 4.244 4.350 0.000 0.000 0.270 135 T C 0.654 175.373 174.700 0.032 0.000 1.088 135 T CA 0.412 62.487 62.100 -0.042 0.000 1.127 135 T CB -0.222 68.621 68.868 -0.042 0.000 0.883 135 T HN 0.082 nan 8.240 nan 0.000 0.493 136 K N 2.220 122.646 120.400 0.044 0.000 2.219 136 K HA 0.421 4.741 4.320 0.000 0.000 0.280 136 K C -0.969 175.682 176.600 0.086 0.000 1.104 136 K CA -0.391 55.937 56.287 0.068 0.000 0.925 136 K CB 0.991 33.521 32.500 0.050 0.000 1.261 136 K HN 0.108 nan 8.250 nan 0.000 0.445 137 V N 5.768 125.750 119.914 0.115 0.000 2.439 137 V HA 0.097 4.217 4.120 0.000 0.000 0.271 137 V C 0.364 176.528 176.094 0.117 0.000 1.040 137 V CA -0.288 62.079 62.300 0.111 0.000 1.002 137 V CB -0.095 31.827 31.823 0.165 0.000 1.000 137 V HN 0.579 nan 8.190 nan 0.000 0.477 138 L N 3.355 124.611 121.223 0.055 0.000 2.360 138 L HA 0.446 4.786 4.340 0.000 0.000 0.271 138 L C 0.758 177.630 176.870 0.004 0.000 1.057 138 L CA -0.282 54.576 54.840 0.030 0.000 0.803 138 L CB 1.612 43.684 42.059 0.022 0.000 1.207 138 L HN 0.559 nan 8.230 nan 0.000 0.445 139 S N 2.045 117.732 115.700 -0.021 0.000 2.516 139 S HA 0.134 4.604 4.470 0.000 0.000 0.282 139 S C -1.390 173.186 174.600 -0.040 0.000 1.286 139 S CA -1.232 56.937 58.200 -0.052 0.000 1.066 139 S CB 0.851 64.000 63.200 -0.085 0.000 0.884 139 S HN 0.406 nan 8.310 nan 0.000 0.491 140 P HA 0.040 nan 4.420 nan 0.000 0.216 140 P C 0.410 177.693 177.300 -0.030 0.000 1.153 140 P CA 0.980 64.059 63.100 -0.035 0.000 0.844 140 P CB -0.201 31.477 31.700 -0.037 0.000 0.787 141 I N -4.911 115.636 120.570 -0.037 0.000 2.957 141 I HA 0.529 4.700 4.170 0.000 0.000 0.310 141 I C -0.443 175.641 176.117 -0.054 0.000 1.063 141 I CA -1.280 59.999 61.300 -0.035 0.000 1.033 141 I CB 2.210 40.198 38.000 -0.020 0.000 1.230 141 I HN -0.361 nan 8.210 nan 0.000 0.447 142 S N 1.610 117.274 115.700 -0.059 0.000 2.585 142 S HA 0.774 5.245 4.470 0.000 0.000 0.273 142 S C 0.275 174.828 174.600 -0.078 0.000 1.339 142 S CA 0.460 58.616 58.200 -0.073 0.000 1.028 142 S CB 1.098 64.251 63.200 -0.078 0.000 0.906 142 S HN 1.196 nan 8.310 nan 0.000 0.528 143 G N 1.713 110.464 108.800 -0.080 0.000 2.356 143 G HA2 0.231 4.192 3.960 0.000 0.000 0.266 143 G HA3 0.231 4.192 3.960 0.000 0.000 0.266 143 G C -2.026 172.828 174.900 -0.077 0.000 1.312 143 G CA -0.975 44.079 45.100 -0.075 0.000 0.922 143 G HN 0.479 nan 8.290 nan 0.000 0.480 144 R N -0.019 120.439 120.500 -0.070 0.000 2.343 144 R HA 0.554 4.894 4.340 0.000 0.000 0.320 144 R C -0.741 175.510 176.300 -0.083 0.000 0.956 144 R CA -0.658 55.404 56.100 -0.064 0.000 0.836 144 R CB 1.522 31.798 30.300 -0.040 0.000 1.151 144 R HN 0.586 nan 8.270 nan 0.000 0.450 145 I N 1.799 122.300 120.570 -0.115 0.000 2.385 145 I HA 0.365 4.535 4.170 0.000 0.000 0.294 145 I C 0.827 176.914 176.117 -0.051 0.000 0.988 145 I CA -0.103 61.098 61.300 -0.165 0.000 1.265 145 I CB 1.476 39.210 38.000 -0.443 0.000 1.388 145 I HN 0.646 nan 8.210 nan 0.000 0.480 146 G N 6.606 115.398 108.800 -0.013 0.000 2.624 146 G HA2 0.284 4.245 3.960 0.000 0.000 0.217 146 G HA3 0.284 4.245 3.960 0.000 0.000 0.217 146 G C -0.070 174.909 174.900 0.130 0.000 1.506 146 G CA -0.639 44.490 45.100 0.048 0.000 1.072 146 G HN 0.614 nan 8.290 nan 0.000 0.568 147 R N -0.530 120.038 120.500 0.112 0.000 2.734 147 R HA 0.259 4.599 4.340 0.000 0.000 0.266 147 R C 0.034 176.458 176.300 0.206 0.000 1.044 147 R CA 0.065 56.246 56.100 0.135 0.000 1.128 147 R CB 0.656 31.004 30.300 0.081 0.000 1.010 147 R HN 0.334 nan 8.270 nan 0.000 0.461 148 S N 0.827 116.661 115.700 0.223 0.000 2.439 148 S HA 0.253 4.723 4.470 0.000 0.000 0.282 148 S C 0.884 175.589 174.600 0.176 0.000 1.170 148 S CA -0.413 57.961 58.200 0.290 0.000 1.054 148 S CB 1.222 64.552 63.200 0.218 0.000 0.956 148 S HN 0.672 nan 8.310 nan 0.000 0.490 149 A N 4.443 127.358 122.820 0.159 0.000 2.119 149 A HA 0.252 4.572 4.320 0.000 0.000 0.216 149 A C 0.814 178.437 177.584 0.065 0.000 1.152 149 A CA 0.711 52.800 52.037 0.086 0.000 0.708 149 A CB -0.342 18.694 19.000 0.061 0.000 0.805 149 A HN 1.116 nan 8.150 nan 0.000 0.460 150 V N -1.379 118.586 119.914 0.084 0.000 2.513 150 V HA 0.646 4.767 4.120 0.000 0.000 0.299 150 V C 0.073 176.216 176.094 0.082 0.000 1.035 150 V CA -0.290 62.036 62.300 0.044 0.000 0.889 150 V CB 0.713 32.515 31.823 -0.034 0.000 0.988 150 V HN 0.351 nan 8.190 nan 0.000 0.440 151 T N 1.014 115.597 114.554 0.048 0.000 2.882 151 T HA 0.453 4.803 4.350 0.000 0.000 0.287 151 T C 0.083 174.816 174.700 0.055 0.000 1.014 151 T CA -0.457 61.669 62.100 0.044 0.000 1.049 151 T CB 0.670 69.551 68.868 0.021 0.000 1.001 151 T HN 0.867 nan 8.240 nan 0.000 0.525 152 E N 0.163 120.392 120.200 0.049 0.000 2.436 152 E HA 0.345 4.695 4.350 0.000 0.000 0.262 152 E C 1.484 178.102 176.600 0.030 0.000 1.063 152 E CA 0.947 57.375 56.400 0.047 0.000 0.944 152 E CB -0.139 29.574 29.700 0.022 0.000 0.950 152 E HN 1.063 nan 8.360 nan 0.000 0.444 153 G N 1.367 110.186 108.800 0.031 0.000 2.196 153 G HA2 -0.368 3.592 3.960 0.000 0.000 0.268 153 G HA3 -0.368 3.592 3.960 0.000 0.000 0.268 153 G C 0.420 175.330 174.900 0.016 0.000 0.975 153 G CA 0.237 45.351 45.100 0.022 0.000 0.648 153 G HN 0.796 nan 8.290 nan 0.000 0.538 154 A N -0.529 122.300 122.820 0.015 0.000 2.425 154 A HA 0.616 4.936 4.320 0.000 0.000 0.242 154 A C 0.389 177.973 177.584 -0.000 0.000 1.077 154 A CA 0.225 52.264 52.037 0.003 0.000 0.781 154 A CB 0.588 19.585 19.000 -0.005 0.000 1.020 154 A HN 1.327 nan 8.150 nan 0.000 0.494 155 L N 3.175 124.397 121.223 -0.002 0.000 2.278 155 L HA 0.502 4.842 4.340 0.000 0.000 0.287 155 L C 0.039 176.902 176.870 -0.012 0.000 1.072 155 L CA 0.104 54.944 54.840 -0.000 0.000 0.819 155 L CB 0.886 42.947 42.059 0.003 0.000 1.176 155 L HN 0.660 nan 8.230 nan 0.000 0.435 156 V N 1.618 121.523 119.914 -0.014 0.000 2.667 156 V HA 0.771 4.891 4.120 0.000 0.000 0.308 156 V C -0.095 175.993 176.094 -0.011 0.000 1.048 156 V CA -0.333 61.949 62.300 -0.031 0.000 0.928 156 V CB 1.802 33.581 31.823 -0.072 0.000 1.004 156 V HN 0.741 nan 8.190 nan 0.000 0.444 157 T N 3.288 117.832 114.554 -0.018 0.000 2.812 157 T HA 0.369 4.719 4.350 0.000 0.000 0.282 157 T C -0.183 174.507 174.700 -0.017 0.000 0.990 157 T CA -0.245 61.852 62.100 -0.005 0.000 0.960 157 T CB 0.953 69.819 68.868 -0.003 0.000 0.948 157 T HN 1.017 nan 8.240 nan 0.000 0.438 158 N N 2.037 120.733 118.700 -0.007 0.000 2.294 158 N HA 0.162 4.903 4.740 0.000 0.000 0.263 158 N C 1.242 176.741 175.510 -0.019 0.000 1.281 158 N CA 1.849 54.888 53.050 -0.019 0.000 0.846 158 N CB 0.015 38.503 38.487 0.003 0.000 1.061 158 N HN 1.006 nan 8.380 nan 0.000 0.478 159 G N 2.229 111.008 108.800 -0.034 0.000 2.221 159 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 159 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 159 G C -0.048 174.838 174.900 -0.024 0.000 1.041 159 G CA 0.635 45.718 45.100 -0.028 0.000 0.807 159 G HN 0.958 nan 8.290 nan 0.000 0.502 160 Q N -0.961 118.821 119.800 -0.030 0.000 2.306 160 Q HA 0.769 5.109 4.340 0.000 0.000 0.241 160 Q C 1.585 177.570 176.000 -0.025 0.000 0.948 160 Q CA 0.075 55.863 55.803 -0.025 0.000 0.886 160 Q CB 1.265 29.985 28.738 -0.029 0.000 1.227 160 Q HN 0.801 nan 8.270 nan 0.000 0.457 161 A N 3.764 126.573 122.820 -0.019 0.000 1.837 161 A HA -0.233 4.087 4.320 0.000 0.000 0.216 161 A C 0.422 177.995 177.584 -0.017 0.000 1.210 161 A CA 1.684 53.711 52.037 -0.016 0.000 0.632 161 A CB -1.241 17.753 19.000 -0.011 0.000 0.843 161 A HN 0.932 nan 8.150 nan 0.000 0.448 162 N N 0.280 118.970 118.700 -0.016 0.000 2.497 162 N HA 0.441 5.181 4.740 0.000 0.000 0.268 162 N C -0.111 175.387 175.510 -0.021 0.000 1.171 162 N CA -0.022 53.020 53.050 -0.013 0.000 0.948 162 N CB 0.770 39.252 38.487 -0.008 0.000 1.069 162 N HN 0.617 nan 8.380 nan 0.000 0.460 163 A N 2.459 125.270 122.820 -0.015 0.000 2.386 163 A HA 0.076 4.397 4.320 0.000 0.000 0.246 163 A C 1.135 178.714 177.584 -0.008 0.000 1.089 163 A CA 0.007 52.034 52.037 -0.017 0.000 0.790 163 A CB 0.275 19.271 19.000 -0.007 0.000 1.042 163 A HN 0.805 nan 8.150 nan 0.000 0.497 164 M N 0.158 119.748 119.600 -0.016 0.000 2.394 164 M HA 0.233 4.713 4.480 0.000 0.000 0.266 164 M C 0.722 177.113 176.300 0.151 0.000 1.098 164 M CA 1.546 56.844 55.300 -0.003 0.000 1.149 164 M CB -0.046 32.436 32.600 -0.196 0.000 1.369 164 M HN 0.878 nan 8.290 nan 0.000 0.450 165 A N -0.780 122.121 122.820 0.135 0.000 2.566 165 A HA 0.640 4.960 4.320 0.000 0.000 0.290 165 A C -1.057 176.551 177.584 0.040 0.000 1.071 165 A CA -0.705 51.412 52.037 0.134 0.000 0.658 165 A CB 1.013 20.139 19.000 0.210 0.000 1.285 165 A HN 0.038 nan 8.150 nan 0.000 0.427 166 T N 0.853 115.410 114.554 0.005 0.000 2.841 166 T HA 0.570 4.920 4.350 0.000 0.000 0.285 166 T C -0.729 173.938 174.700 -0.055 0.000 0.991 166 T CA -0.345 61.742 62.100 -0.020 0.000 0.966 166 T CB 1.339 70.204 68.868 -0.006 0.000 0.962 166 T HN 0.797 nan 8.240 nan 0.000 0.438 167 V N 3.864 123.738 119.914 -0.066 0.000 2.481 167 V HA 0.450 4.570 4.120 0.000 0.000 0.286 167 V C -0.026 176.041 176.094 -0.044 0.000 1.042 167 V CA -0.657 61.596 62.300 -0.078 0.000 0.928 167 V CB 1.467 33.233 31.823 -0.096 0.000 0.986 167 V HN 0.811 nan 8.190 nan 0.000 0.462 168 Q N 2.822 122.598 119.800 -0.041 0.000 2.309 168 Q HA 0.351 4.691 4.340 0.000 0.000 0.270 168 Q C -0.667 175.318 176.000 -0.024 0.000 1.023 168 Q CA -0.365 55.426 55.803 -0.020 0.000 0.758 168 Q CB 2.386 31.116 28.738 -0.014 0.000 1.247 168 Q HN 0.756 nan 8.270 nan 0.000 0.455 169 Q N 3.240 123.034 119.800 -0.010 0.000 2.313 169 Q HA 0.169 4.509 4.340 0.000 0.000 0.266 169 Q C -0.196 175.793 176.000 -0.019 0.000 0.989 169 Q CA 0.442 56.227 55.803 -0.031 0.000 0.890 169 Q CB 0.548 29.268 28.738 -0.030 0.000 1.200 169 Q HN 0.735 nan 8.270 nan 0.000 0.396 170 L N 3.009 124.201 121.223 -0.051 0.000 3.515 170 L HA 0.101 4.441 4.340 0.000 0.000 0.322 170 L C 1.093 177.939 176.870 -0.040 0.000 1.225 170 L CA -0.116 54.705 54.840 -0.031 0.000 1.104 170 L CB 0.344 42.389 42.059 -0.023 0.000 1.506 170 L HN 0.736 nan 8.230 nan 0.000 0.624 171 D N 2.071 122.420 120.400 -0.084 0.000 2.110 171 D HA 0.009 4.649 4.640 0.000 0.000 0.202 171 D C -1.681 174.583 176.300 -0.060 0.000 0.975 171 D CA 0.561 54.522 54.000 -0.066 0.000 0.839 171 D CB -0.194 40.554 40.800 -0.087 0.000 0.996 171 D HN 0.128 nan 8.370 nan 0.000 0.464 172 P HA 0.290 nan 4.420 nan 0.000 0.286 172 P C -0.477 176.848 177.300 0.042 0.000 1.321 172 P CA -0.117 62.923 63.100 -0.099 0.000 0.790 172 P CB 1.217 32.669 31.700 -0.414 0.000 0.897 173 I N 3.699 124.340 120.570 0.119 0.000 2.607 173 I HA 0.399 4.570 4.170 0.000 0.000 0.305 173 I C -0.610 175.626 176.117 0.198 0.000 0.995 173 I CA -1.339 60.024 61.300 0.104 0.000 1.148 173 I CB 1.394 39.420 38.000 0.044 0.000 1.323 173 I HN 0.239 nan 8.210 nan 0.000 0.461 174 Y N 4.544 124.925 120.300 0.135 0.000 2.335 174 Y HA 0.305 4.855 4.550 0.001 0.000 0.323 174 Y C 0.973 176.909 175.900 0.059 0.000 1.224 174 Y CA -0.817 57.330 58.100 0.078 0.000 1.241 174 Y CB 1.706 40.159 38.460 -0.011 0.000 1.235 174 Y HN 0.440 nan 8.280 nan 0.000 0.492 175 V N -2.826 117.240 119.914 0.254 0.000 3.556 175 V HA 0.211 4.331 4.120 0.000 0.000 0.287 175 V C -0.633 175.488 176.094 0.046 0.000 1.422 175 V CA -0.348 62.022 62.300 0.116 0.000 1.038 175 V CB -0.159 31.737 31.823 0.122 0.000 0.850 175 V HN 0.881 nan 8.190 nan 0.000 0.437 176 D N 1.216 121.616 120.400 -0.000 0.000 3.478 176 D HA -0.129 4.511 4.640 0.000 0.000 0.219 176 D C -0.271 176.003 176.300 -0.043 0.000 1.143 176 D CA 1.023 54.990 54.000 -0.056 0.000 1.047 176 D CB -0.601 40.173 40.800 -0.044 0.000 0.820 176 D HN 0.491 nan 8.370 nan 0.000 0.393 177 V N 2.087 121.973 119.914 -0.047 0.000 2.407 177 V HA 0.457 4.577 4.120 0.000 0.000 0.278 177 V C 0.866 176.940 176.094 -0.034 0.000 1.037 177 V CA -0.432 61.851 62.300 -0.030 0.000 0.900 177 V CB 2.005 33.825 31.823 -0.005 0.000 0.983 177 V HN 0.370 nan 8.190 nan 0.000 0.459 178 T N 5.740 120.273 114.554 -0.034 0.000 2.758 178 T HA 0.561 4.912 4.350 0.000 0.000 0.285 178 T C -0.487 174.205 174.700 -0.013 0.000 0.981 178 T CA -0.513 61.569 62.100 -0.030 0.000 0.965 178 T CB 0.943 69.784 68.868 -0.045 0.000 0.927 178 T HN 0.613 nan 8.240 nan 0.000 0.448 179 Q N 2.419 122.218 119.800 -0.002 0.000 2.340 179 Q HA 0.368 4.708 4.340 0.000 0.000 0.276 179 Q C -2.867 173.138 176.000 0.008 0.000 1.048 179 Q CA -2.259 53.551 55.803 0.011 0.000 0.832 179 Q CB 2.434 31.192 28.738 0.032 0.000 1.373 179 Q HN 0.315 nan 8.270 nan 0.000 0.409 180 P HA -0.018 nan 4.420 nan 0.000 0.266 180 P C 0.619 177.925 177.300 0.010 0.000 1.195 180 P CA 0.355 63.457 63.100 0.004 0.000 0.768 180 P CB 0.632 32.334 31.700 0.002 0.000 0.838 181 S N 0.983 116.687 115.700 0.007 0.000 2.392 181 S HA -0.234 4.236 4.470 0.000 0.000 0.232 181 S C 1.592 176.196 174.600 0.007 0.000 1.041 181 S CA 2.212 60.418 58.200 0.009 0.000 1.026 181 S CB -1.835 61.367 63.200 0.004 0.000 0.845 181 S HN 0.537 nan 8.310 nan 0.000 0.465 182 T N 2.927 117.483 114.554 0.003 0.000 2.665 182 T HA -0.098 4.252 4.350 0.000 0.000 0.268 182 T C 2.179 176.879 174.700 -0.001 0.000 1.035 182 T CA 1.484 63.583 62.100 -0.002 0.000 1.151 182 T CB -0.903 67.963 68.868 -0.002 0.000 0.862 182 T HN 0.641 nan 8.240 nan 0.000 0.438 183 A N 1.300 124.126 122.820 0.010 0.000 1.933 183 A HA 0.033 4.353 4.320 0.000 0.000 0.218 183 A C 2.276 179.876 177.584 0.027 0.000 1.175 183 A CA 1.444 53.493 52.037 0.019 0.000 0.628 183 A CB -0.798 18.220 19.000 0.030 0.000 0.814 183 A HN 0.421 nan 8.150 nan 0.000 0.444 184 L N -0.583 120.663 121.223 0.037 0.000 1.961 184 L HA -0.141 4.200 4.340 0.000 0.000 0.210 184 L C 2.136 178.992 176.870 -0.023 0.000 1.072 184 L CA 1.752 56.627 54.840 0.058 0.000 0.749 184 L CB -0.678 41.427 42.059 0.076 0.000 0.889 184 L HN 0.237 nan 8.230 nan 0.000 0.432 185 L N 0.298 121.504 121.223 -0.028 0.000 2.011 185 L HA -0.319 4.021 4.340 0.000 0.000 0.225 185 L C 2.869 179.689 176.870 -0.083 0.000 1.084 185 L CA 2.432 57.239 54.840 -0.055 0.000 0.791 185 L CB -1.511 40.528 42.059 -0.033 0.000 0.898 185 L HN 0.530 nan 8.230 nan 0.000 0.440 186 R N -0.601 119.864 120.500 -0.057 0.000 2.113 186 R HA -0.220 4.120 4.340 0.000 0.000 0.244 186 R C 2.418 178.658 176.300 -0.099 0.000 1.142 186 R CA 1.891 57.956 56.100 -0.059 0.000 0.953 186 R CB -0.320 29.963 30.300 -0.029 0.000 0.860 186 R HN 0.367 nan 8.270 nan 0.000 0.438 187 L N 0.062 121.210 121.223 -0.125 0.000 2.072 187 L HA -0.094 4.246 4.340 0.000 0.000 0.205 187 L C 2.814 179.399 176.870 -0.475 0.000 1.079 187 L CA 1.180 55.894 54.840 -0.210 0.000 0.752 187 L CB -0.413 41.597 42.059 -0.081 0.000 0.906 187 L HN 0.202 nan 8.230 nan 0.000 0.436 188 R N -0.323 119.844 120.500 -0.555 0.000 2.097 188 R HA -0.211 4.129 4.340 0.000 0.000 0.236 188 R C 2.435 178.560 176.300 -0.292 0.000 1.135 188 R CA 1.433 57.216 56.100 -0.528 0.000 0.934 188 R CB -0.583 29.529 30.300 -0.313 0.000 0.846 188 R HN 0.262 nan 8.270 nan 0.000 0.431 189 R N 1.537 121.924 120.500 -0.189 0.000 2.113 189 R HA -0.197 4.143 4.340 0.000 0.000 0.244 189 R C 1.820 178.057 176.300 -0.106 0.000 1.142 189 R CA 2.034 58.063 56.100 -0.117 0.000 0.953 189 R CB -0.217 30.032 30.300 -0.085 0.000 0.860 189 R HN 0.445 nan 8.270 nan 0.000 0.438 190 E N 0.140 120.272 120.200 -0.113 0.000 2.208 190 E HA -0.164 4.186 4.350 0.000 0.000 0.193 190 E C 1.938 178.493 176.600 -0.075 0.000 0.988 190 E CA 0.637 56.991 56.400 -0.077 0.000 0.828 190 E CB -0.115 29.552 29.700 -0.055 0.000 0.763 190 E HN 0.168 nan 8.360 nan 0.000 0.478 191 L N 1.097 122.243 121.223 -0.128 0.000 2.044 191 L HA -0.007 4.333 4.340 0.000 0.000 0.205 191 L C 2.275 179.105 176.870 -0.066 0.000 1.075 191 L CA 1.802 56.587 54.840 -0.092 0.000 0.747 191 L CB -0.522 41.450 42.059 -0.144 0.000 0.903 191 L HN 0.024 nan 8.230 nan 0.000 0.435 192 A N -0.898 121.868 122.820 -0.091 0.000 1.972 192 A HA -0.202 4.118 4.320 0.000 0.000 0.219 192 A C 2.450 180.010 177.584 -0.039 0.000 1.169 192 A CA 2.036 54.036 52.037 -0.060 0.000 0.635 192 A CB -0.965 17.993 19.000 -0.070 0.000 0.810 192 A HN 0.668 nan 8.150 nan 0.000 0.446 193 S N -2.565 113.110 115.700 -0.041 0.000 2.439 193 S HA 0.384 4.855 4.470 0.000 0.000 0.224 193 S C 1.413 176.001 174.600 -0.019 0.000 1.029 193 S CA 1.213 59.396 58.200 -0.028 0.000 0.946 193 S CB -0.001 63.181 63.200 -0.030 0.000 0.797 193 S HN 1.880 nan 8.310 nan 0.000 0.504 194 G N 0.611 109.400 108.800 -0.019 0.000 2.159 194 G HA2 -0.189 3.772 3.960 0.000 0.000 0.170 194 G HA3 -0.189 3.772 3.960 0.000 0.000 0.170 194 G C 0.557 175.454 174.900 -0.004 0.000 1.007 194 G CA 0.227 45.322 45.100 -0.008 0.000 0.672 194 G HN 0.485 nan 8.290 nan 0.000 0.507 195 Q N -0.500 119.294 119.800 -0.010 0.000 2.083 195 Q HA 0.219 4.559 4.340 0.000 0.000 0.198 195 Q C 1.232 177.236 176.000 0.006 0.000 0.969 195 Q CA 0.740 56.541 55.803 -0.004 0.000 0.838 195 Q CB 0.154 28.886 28.738 -0.011 0.000 0.900 195 Q HN 0.591 nan 8.270 nan 0.000 0.436 196 L N 2.930 124.157 121.223 0.006 0.000 2.281 196 L HA 0.138 4.479 4.340 0.000 0.000 0.285 196 L C 0.042 176.931 176.870 0.031 0.000 1.074 196 L CA -0.673 54.184 54.840 0.028 0.000 0.817 196 L CB 0.729 42.814 42.059 0.043 0.000 1.168 196 L HN 0.224 nan 8.230 nan 0.000 0.434 197 E N 3.725 123.946 120.200 0.035 0.000 2.415 197 E HA 0.087 4.437 4.350 0.000 0.000 0.263 197 E C -0.304 176.321 176.600 0.041 0.000 0.995 197 E CA -0.452 55.967 56.400 0.031 0.000 0.915 197 E CB 0.772 30.488 29.700 0.027 0.000 0.951 197 E HN 0.428 nan 8.360 nan 0.000 0.449 198 R N 2.108 122.629 120.500 0.036 0.000 2.340 198 R HA 0.270 4.610 4.340 0.000 0.000 0.300 198 R C 0.314 176.635 176.300 0.034 0.000 1.069 198 R CA 0.351 56.478 56.100 0.045 0.000 0.984 198 R CB 0.960 31.282 30.300 0.036 0.000 1.003 198 R HN 0.793 nan 8.270 nan 0.000 0.459 199 A N 3.422 126.265 122.820 0.038 0.000 1.884 199 A HA 0.279 4.600 4.320 0.000 0.000 0.212 199 A C 0.809 178.403 177.584 0.016 0.000 1.265 199 A CA 1.045 53.090 52.037 0.013 0.000 0.626 199 A CB -0.143 18.851 19.000 -0.010 0.000 0.943 199 A HN 0.741 nan 8.150 nan 0.000 0.466 200 G N -1.854 106.963 108.800 0.028 0.000 3.042 200 G HA2 0.430 4.390 3.960 0.000 0.000 0.278 200 G HA3 0.430 4.390 3.960 0.000 0.000 0.278 200 G C -0.672 174.254 174.900 0.043 0.000 1.371 200 G CA 0.171 45.289 45.100 0.029 0.000 1.009 200 G HN -0.001 nan 8.290 nan 0.000 0.523 201 D N -0.499 119.923 120.400 0.038 0.000 2.322 201 D HA -0.090 4.551 4.640 0.000 0.000 0.210 201 D C 1.058 177.393 176.300 0.058 0.000 0.983 201 D CA 1.262 55.286 54.000 0.040 0.000 0.902 201 D CB 0.379 41.198 40.800 0.031 0.000 0.905 201 D HN 0.310 nan 8.370 nan 0.000 0.483 202 N N -1.082 117.668 118.700 0.083 0.000 2.361 202 N HA 0.270 5.010 4.740 0.000 0.000 0.253 202 N C -1.536 174.113 175.510 0.232 0.000 1.413 202 N CA 0.098 53.231 53.050 0.139 0.000 0.821 202 N CB 0.818 39.369 38.487 0.106 0.000 1.380 202 N HN 0.021 nan 8.380 nan 0.000 0.493 203 A N 0.141 123.072 122.820 0.184 0.000 2.486 203 A HA 0.842 5.162 4.320 0.000 0.000 0.300 203 A C -1.006 176.681 177.584 0.172 0.000 1.048 203 A CA -0.488 51.628 52.037 0.132 0.000 0.696 203 A CB 1.489 20.491 19.000 0.003 0.000 1.278 203 A HN 0.141 nan 8.150 nan 0.000 0.405 204 A N 1.861 124.811 122.820 0.215 0.000 2.312 204 A HA 0.653 4.973 4.320 0.000 0.000 0.326 204 A C 0.013 177.631 177.584 0.056 0.000 1.172 204 A CA -0.624 51.524 52.037 0.186 0.000 0.821 204 A CB 0.414 19.613 19.000 0.332 0.000 1.166 204 A HN 0.756 nan 8.150 nan 0.000 0.493 205 K N 0.966 121.389 120.400 0.038 0.000 2.448 205 K HA 0.367 4.688 4.320 0.000 0.000 0.278 205 K C -0.379 176.226 176.600 0.008 0.000 1.009 205 K CA 0.124 56.408 56.287 -0.004 0.000 0.995 205 K CB 0.501 33.005 32.500 0.008 0.000 0.917 205 K HN 0.458 nan 8.250 nan 0.000 0.481 206 V N 0.483 120.373 119.914 -0.041 0.000 3.164 206 V HA 0.507 4.628 4.120 0.000 0.000 0.313 206 V C -0.226 175.949 176.094 0.135 0.000 1.188 206 V CA -0.990 61.338 62.300 0.046 0.000 1.058 206 V CB 2.194 34.059 31.823 0.070 0.000 1.110 206 V HN 0.757 nan 8.190 nan 0.000 0.453 207 S N 0.191 116.075 115.700 0.307 0.000 2.618 207 S HA 0.821 5.291 4.470 0.000 0.000 0.277 207 S C -1.690 173.163 174.600 0.423 0.000 1.138 207 S CA -0.410 58.034 58.200 0.406 0.000 0.844 207 S CB 2.030 65.367 63.200 0.228 0.000 1.127 207 S HN 0.579 nan 8.310 nan 0.000 0.474 208 L N 2.226 123.636 121.223 0.311 0.000 2.381 208 L HA 0.607 4.948 4.340 0.000 0.000 0.274 208 L C -0.772 176.152 176.870 0.089 0.000 0.988 208 L CA -0.201 54.667 54.840 0.047 0.000 0.824 208 L CB 1.495 43.274 42.059 -0.466 0.000 1.263 208 L HN 0.595 nan 8.230 nan 0.000 0.410 209 K N 4.894 125.341 120.400 0.079 0.000 2.274 209 K HA 0.639 4.959 4.320 0.000 0.000 0.262 209 K C -1.216 175.426 176.600 0.071 0.000 0.961 209 K CA -0.580 55.769 56.287 0.103 0.000 0.833 209 K CB 0.950 33.535 32.500 0.142 0.000 1.102 209 K HN 0.608 nan 8.250 nan 0.000 0.436 210 L N 2.692 123.946 121.223 0.052 0.000 2.416 210 L HA 0.257 4.597 4.340 0.000 0.000 0.262 210 L C 1.585 178.481 176.870 0.043 0.000 1.093 210 L CA -0.414 54.432 54.840 0.010 0.000 0.801 210 L CB 0.881 42.941 42.059 0.002 0.000 1.191 210 L HN 0.788 nan 8.230 nan 0.000 0.459 211 E N 0.659 120.868 120.200 0.015 0.000 2.284 211 E HA -0.266 4.085 4.350 0.000 0.000 0.200 211 E C 0.919 177.547 176.600 0.047 0.000 1.008 211 E CA 1.636 58.058 56.400 0.038 0.000 0.829 211 E CB 0.185 29.882 29.700 -0.005 0.000 0.744 211 E HN 0.783 nan 8.360 nan 0.000 0.491 212 D N -2.077 118.344 120.400 0.035 0.000 2.350 212 D HA 0.039 4.680 4.640 0.000 0.000 0.213 212 D C 1.298 177.625 176.300 0.044 0.000 1.031 212 D CA 0.821 54.841 54.000 0.033 0.000 0.861 212 D CB 0.396 41.208 40.800 0.020 0.000 0.926 212 D HN 0.242 nan 8.370 nan 0.000 0.520 213 G N 0.447 109.283 108.800 0.060 0.000 2.176 213 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 213 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 213 G C 0.338 175.271 174.900 0.055 0.000 0.986 213 G CA 0.291 45.428 45.100 0.062 0.000 0.643 213 G HN 0.754 nan 8.290 nan 0.000 0.522 214 S N -0.427 115.306 115.700 0.054 0.000 2.592 214 S HA 0.592 5.063 4.470 0.000 0.000 0.271 214 S C 0.067 174.712 174.600 0.075 0.000 1.326 214 S CA 0.056 58.289 58.200 0.055 0.000 1.024 214 S CB 1.985 65.214 63.200 0.049 0.000 0.921 214 S HN 0.745 nan 8.310 nan 0.000 0.527 215 Q N 1.568 121.409 119.800 0.068 0.000 2.361 215 Q HA 0.247 4.587 4.340 0.000 0.000 0.250 215 Q C -1.392 174.669 176.000 0.102 0.000 1.023 215 Q CA -0.421 55.433 55.803 0.085 0.000 0.915 215 Q CB 0.005 28.778 28.738 0.059 0.000 1.238 215 Q HN 0.696 nan 8.270 nan 0.000 0.451 216 Y N 7.288 127.593 120.300 0.009 0.000 2.569 216 Y HA 0.235 4.785 4.550 0.000 0.000 0.332 216 Y C -1.791 174.140 175.900 0.052 0.000 1.120 216 Y CA -1.940 56.163 58.100 0.004 0.000 1.416 216 Y CB 0.997 39.421 38.460 -0.060 0.000 1.210 216 Y HN 0.623 nan 8.280 nan 0.000 0.528 217 P HA 0.174 nan 4.420 nan 0.000 0.221 217 P C -0.146 177.022 177.300 -0.220 0.000 1.854 217 P CA 0.458 63.428 63.100 -0.217 0.000 0.985 217 P CB 0.135 31.719 31.700 -0.193 0.000 1.711 218 L N -1.205 119.943 121.223 -0.125 0.000 2.806 218 L HA 0.284 4.624 4.340 0.000 0.000 0.242 218 L C 0.308 177.277 176.870 0.165 0.000 1.068 218 L CA -0.019 54.836 54.840 0.025 0.000 0.923 218 L CB 0.363 42.451 42.059 0.048 0.000 1.364 218 L HN 0.088 nan 8.230 nan 0.000 0.511 219 E N 0.399 120.793 120.200 0.323 0.000 7.439 219 E HA -0.126 4.224 4.350 0.000 0.000 0.300 219 E C -0.362 176.149 176.600 -0.149 0.000 0.813 219 E CA 0.226 56.717 56.400 0.151 0.000 1.419 219 E CB -0.479 29.258 29.700 0.062 0.000 0.921 219 E HN 0.346 nan 8.360 nan 0.000 0.266 220 G N 4.108 112.394 108.800 -0.858 0.000 3.022 220 G HA2 0.750 4.711 3.960 0.000 0.000 0.157 220 G HA3 0.750 4.711 3.960 0.000 0.000 0.157 220 G C -0.324 174.244 174.900 -0.554 0.000 1.468 220 G CA 0.010 44.450 45.100 -1.100 0.000 1.058 220 G HN 0.742 nan 8.290 nan 0.000 0.581 221 R N -1.385 118.822 120.500 -0.489 0.000 2.647 221 R HA 0.418 4.758 4.340 0.000 0.000 0.260 221 R C -2.139 174.033 176.300 -0.212 0.000 1.154 221 R CA -0.804 55.154 56.100 -0.237 0.000 1.029 221 R CB 0.757 30.974 30.300 -0.139 0.000 1.262 221 R HN 0.457 nan 8.270 nan 0.000 0.437 222 L N 1.700 122.794 121.223 -0.216 0.000 2.312 222 L HA 0.478 4.818 4.340 0.000 0.000 0.281 222 L C -0.506 176.018 176.870 -0.577 0.000 1.070 222 L CA 0.053 54.684 54.840 -0.348 0.000 0.805 222 L CB 1.499 43.349 42.059 -0.348 0.000 1.174 222 L HN 0.715 nan 8.230 nan 0.000 0.434 223 E N 2.481 122.343 120.200 -0.563 0.000 2.202 223 E HA 0.377 4.727 4.350 0.000 0.000 0.272 223 E C -0.519 175.717 176.600 -0.607 0.000 0.951 223 E CA 0.013 56.129 56.400 -0.474 0.000 0.813 223 E CB 1.235 30.811 29.700 -0.207 0.000 1.151 223 E HN 0.543 nan 8.360 nan 0.000 0.398 224 F N -0.317 119.619 119.950 -0.023 0.000 2.752 224 F HA 0.117 4.644 4.527 0.001 0.000 0.310 224 F C 0.607 176.391 175.800 -0.025 0.000 1.097 224 F CA -0.446 57.541 58.000 -0.023 0.000 1.238 224 F CB 0.794 39.785 39.000 -0.015 0.000 1.061 224 F HN 0.199 nan 8.300 nan 0.000 0.591 225 S N 0.859 116.622 115.700 0.105 0.000 2.473 225 S HA 0.430 4.900 4.470 0.000 0.000 0.312 225 S C -0.469 174.130 174.600 -0.002 0.000 1.087 225 S CA -0.377 57.853 58.200 0.049 0.000 1.077 225 S CB 0.804 64.027 63.200 0.038 0.000 1.065 225 S HN 0.148 nan 8.310 nan 0.000 0.510 226 E N 2.611 122.806 120.200 -0.009 0.000 2.255 226 E HA 0.413 4.763 4.350 0.000 0.000 0.256 226 E C 0.866 177.431 176.600 -0.058 0.000 0.887 226 E CA -0.637 55.731 56.400 -0.053 0.000 0.782 226 E CB 1.193 30.851 29.700 -0.070 0.000 1.214 226 E HN 0.279 nan 8.360 nan 0.000 0.417 227 V N 1.771 121.639 119.914 -0.078 0.000 2.363 227 V HA -0.390 3.730 4.120 0.000 0.000 0.256 227 V C 1.122 177.178 176.094 -0.063 0.000 1.123 227 V CA 2.229 64.483 62.300 -0.077 0.000 1.108 227 V CB -1.037 30.716 31.823 -0.115 0.000 0.843 227 V HN 0.562 nan 8.190 nan 0.000 0.461 228 S N -0.997 114.661 115.700 -0.069 0.000 2.509 228 S HA 0.622 5.092 4.470 0.000 0.000 0.297 228 S C -0.605 173.973 174.600 -0.037 0.000 1.118 228 S CA -0.342 57.825 58.200 -0.054 0.000 1.074 228 S CB 1.695 64.856 63.200 -0.065 0.000 1.038 228 S HN 0.405 nan 8.310 nan 0.000 0.498 229 V N 3.739 123.635 119.914 -0.029 0.000 2.666 229 V HA 0.230 4.350 4.120 0.000 0.000 0.261 229 V C -0.514 175.569 176.094 -0.019 0.000 0.892 229 V CA -1.047 61.241 62.300 -0.020 0.000 0.937 229 V CB 0.536 32.350 31.823 -0.015 0.000 1.063 229 V HN 0.919 nan 8.190 nan 0.000 0.494 230 D N 1.800 122.187 120.400 -0.020 0.000 2.583 230 D HA -0.071 4.570 4.640 0.000 0.000 0.232 230 D C 1.135 177.426 176.300 -0.015 0.000 1.128 230 D CA 0.927 54.916 54.000 -0.019 0.000 0.859 230 D CB 1.138 41.926 40.800 -0.021 0.000 1.169 230 D HN 0.669 nan 8.370 nan 0.000 0.481 231 E N 2.338 122.530 120.200 -0.014 0.000 2.102 231 E HA -0.030 4.321 4.350 0.000 0.000 0.190 231 E C 1.936 178.530 176.600 -0.011 0.000 0.971 231 E CA 0.588 56.981 56.400 -0.011 0.000 0.821 231 E CB -0.179 29.515 29.700 -0.011 0.000 0.777 231 E HN 0.704 nan 8.360 nan 0.000 0.460 232 G N 0.881 109.674 108.800 -0.012 0.000 2.553 232 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 232 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 232 G C 1.153 176.046 174.900 -0.011 0.000 1.195 232 G CA 1.777 46.871 45.100 -0.011 0.000 0.779 232 G HN 0.464 nan 8.290 nan 0.000 0.577 233 T N -3.954 110.593 114.554 -0.012 0.000 2.841 233 T HA 0.565 4.915 4.350 0.000 0.000 0.276 233 T C 1.377 176.071 174.700 -0.010 0.000 1.003 233 T CA 0.192 62.286 62.100 -0.011 0.000 0.995 233 T CB 1.612 70.473 68.868 -0.012 0.000 1.260 233 T HN 0.236 nan 8.240 nan 0.000 0.581 234 G N 0.157 108.952 108.800 -0.009 0.000 2.848 234 G HA2 0.201 4.161 3.960 0.000 0.000 0.208 234 G HA3 0.201 4.161 3.960 0.000 0.000 0.208 234 G C 0.606 175.501 174.900 -0.007 0.000 1.152 234 G CA -0.176 44.919 45.100 -0.008 0.000 0.789 234 G HN 0.643 nan 8.290 nan 0.000 0.531 235 S N -1.335 114.359 115.700 -0.010 0.000 2.608 235 S HA 0.517 4.987 4.470 0.000 0.000 0.261 235 S C -0.162 174.432 174.600 -0.011 0.000 1.314 235 S CA -0.192 58.002 58.200 -0.010 0.000 0.992 235 S CB 1.584 64.775 63.200 -0.015 0.000 0.935 235 S HN 0.022 nan 8.310 nan 0.000 0.564 236 V N 1.018 120.926 119.914 -0.010 0.000 2.971 236 V HA 0.496 4.617 4.120 0.000 0.000 0.309 236 V C -0.688 175.395 176.094 -0.020 0.000 1.130 236 V CA -0.785 61.508 62.300 -0.011 0.000 0.964 236 V CB 2.544 34.368 31.823 0.003 0.000 1.029 236 V HN 0.895 nan 8.190 nan 0.000 0.427 237 T N 4.977 119.511 114.554 -0.034 0.000 2.824 237 T HA 0.766 5.116 4.350 0.000 0.000 0.282 237 T C -0.441 174.214 174.700 -0.074 0.000 0.993 237 T CA -0.260 61.808 62.100 -0.054 0.000 0.967 237 T CB 1.230 70.058 68.868 -0.067 0.000 0.960 237 T HN 0.669 nan 8.240 nan 0.000 0.441 238 I N -0.146 120.371 120.570 -0.087 0.000 3.108 238 I HA 0.813 4.983 4.170 0.000 0.000 0.312 238 I C -0.826 175.183 176.117 -0.180 0.000 1.095 238 I CA -1.628 59.590 61.300 -0.137 0.000 1.000 238 I CB 2.198 40.122 38.000 -0.127 0.000 1.229 238 I HN 0.350 nan 8.210 nan 0.000 0.454 239 R N 1.885 122.237 120.500 -0.247 0.000 2.621 239 R HA 0.807 5.147 4.340 0.000 0.000 0.292 239 R C -1.011 175.189 176.300 -0.166 0.000 0.969 239 R CA -0.743 55.201 56.100 -0.261 0.000 0.887 239 R CB 2.256 32.206 30.300 -0.583 0.000 1.180 239 R HN 0.881 nan 8.270 nan 0.000 0.450 240 A N 1.939 124.751 122.820 -0.013 0.000 2.311 240 A HA 0.685 5.005 4.320 0.000 0.000 0.334 240 A C -0.756 176.965 177.584 0.228 0.000 1.139 240 A CA -0.648 51.418 52.037 0.048 0.000 0.830 240 A CB 1.532 20.598 19.000 0.108 0.000 1.234 240 A HN 0.406 nan 8.150 nan 0.000 0.483 241 V N 1.727 121.709 119.914 0.114 0.000 2.376 241 V HA 0.432 4.552 4.120 0.000 0.000 0.287 241 V C -1.379 174.730 176.094 0.025 0.000 1.015 241 V CA -0.077 62.350 62.300 0.212 0.000 0.834 241 V CB 0.515 32.473 31.823 0.224 0.000 1.001 241 V HN 0.683 nan 8.190 nan 0.000 0.428 242 F N 6.086 126.103 119.950 0.112 0.000 2.443 242 F HA 0.593 5.120 4.527 0.000 0.000 0.335 242 F C -1.990 173.868 175.800 0.098 0.000 1.104 242 F CA -2.640 55.424 58.000 0.106 0.000 1.013 242 F CB 1.739 40.785 39.000 0.077 0.000 1.136 242 F HN 0.312 nan 8.300 nan 0.000 0.470 243 P HA 0.021 nan 4.420 nan 0.000 0.267 243 P C -0.599 176.866 177.300 0.276 0.000 1.200 243 P CA 0.289 63.508 63.100 0.198 0.000 0.772 243 P CB 0.412 32.205 31.700 0.154 0.000 0.855 244 N N 2.272 121.071 118.700 0.166 0.000 2.732 244 N HA 0.149 4.889 4.740 0.000 0.000 0.230 244 N C -2.180 173.381 175.510 0.085 0.000 1.487 244 N CA -1.550 51.599 53.050 0.164 0.000 0.765 244 N CB 0.352 38.894 38.487 0.092 0.000 1.384 244 N HN 0.092 nan 8.380 nan 0.000 0.530 245 P HA -0.024 nan 4.420 nan 0.000 0.215 245 P C -0.424 176.890 177.300 0.024 0.000 1.157 245 P CA 0.962 64.081 63.100 0.030 0.000 0.856 245 P CB 0.197 31.910 31.700 0.022 0.000 0.786 246 N N 0.742 119.464 118.700 0.036 0.000 2.513 246 N HA 0.000 4.740 4.740 0.000 0.000 0.274 246 N C 0.418 175.956 175.510 0.047 0.000 1.189 246 N CA -0.161 52.908 53.050 0.032 0.000 0.975 246 N CB -0.286 38.219 38.487 0.031 0.000 1.157 246 N HN 0.065 nan 8.380 nan 0.000 0.465 247 N N 1.185 119.902 118.700 0.029 0.000 3.091 247 N HA -0.021 4.719 4.740 0.000 0.000 0.301 247 N C 0.137 175.664 175.510 0.028 0.000 1.325 247 N CA -0.091 52.972 53.050 0.022 0.000 1.143 247 N CB 0.229 38.718 38.487 0.004 0.000 1.450 247 N HN 0.470 nan 8.380 nan 0.000 0.542 248 E N -0.145 120.096 120.200 0.069 0.000 2.110 248 E HA -0.092 4.259 4.350 0.000 0.000 0.193 248 E C 0.219 176.829 176.600 0.016 0.000 0.988 248 E CA 0.723 57.175 56.400 0.087 0.000 0.804 248 E CB 0.264 30.105 29.700 0.236 0.000 0.745 248 E HN 0.455 nan 8.360 nan 0.000 0.458 249 L N 1.556 122.757 121.223 -0.037 0.000 2.317 249 L HA 0.471 4.811 4.340 0.000 0.000 0.281 249 L C -0.350 176.472 176.870 -0.080 0.000 1.024 249 L CA -0.606 54.158 54.840 -0.126 0.000 0.810 249 L CB 1.194 43.089 42.059 -0.274 0.000 1.240 249 L HN -0.013 nan 8.230 nan 0.000 0.427 250 L N 2.407 123.580 121.223 -0.083 0.000 2.371 250 L HA 0.616 4.956 4.340 0.000 0.000 0.262 250 L C -2.459 174.375 176.870 -0.060 0.000 1.006 250 L CA -2.222 52.584 54.840 -0.058 0.000 0.818 250 L CB 2.017 44.045 42.059 -0.052 0.000 1.354 250 L HN 0.284 nan 8.230 nan 0.000 0.415 251 P HA 0.034 nan 4.420 nan 0.000 0.270 251 P C 0.805 178.077 177.300 -0.047 0.000 1.221 251 P CA 0.915 64.000 63.100 -0.024 0.000 0.788 251 P CB 0.491 32.186 31.700 -0.008 0.000 0.904 252 G N -0.536 108.249 108.800 -0.025 0.000 2.212 252 G HA2 -0.314 3.646 3.960 0.000 0.000 0.266 252 G HA3 -0.314 3.646 3.960 0.000 0.000 0.266 252 G C 0.240 175.019 174.900 -0.201 0.000 0.978 252 G CA 0.174 45.237 45.100 -0.062 0.000 0.632 252 G HN 0.446 nan 8.290 nan 0.000 0.537 253 M N 0.221 119.729 119.600 -0.152 0.000 2.245 253 M HA 0.435 4.915 4.480 0.000 0.000 0.344 253 M C 0.166 176.453 176.300 -0.022 0.000 1.170 253 M CA 0.383 55.561 55.300 -0.203 0.000 1.135 253 M CB 0.351 32.869 32.600 -0.137 0.000 1.574 253 M HN 0.119 nan 8.290 nan 0.000 0.452 254 F N 2.891 122.779 119.950 -0.103 0.000 2.391 254 F HA 0.519 5.046 4.527 0.001 0.000 0.359 254 F C 0.221 175.900 175.800 -0.202 0.000 1.122 254 F CA -1.126 56.789 58.000 -0.143 0.000 1.120 254 F CB 0.696 39.625 39.000 -0.119 0.000 1.142 254 F HN 0.328 nan 8.300 nan 0.000 0.483 255 V N 0.010 119.878 119.914 -0.077 0.000 3.164 255 V HA 0.580 4.701 4.120 0.000 0.000 0.313 255 V C -0.956 174.885 176.094 -0.422 0.000 1.188 255 V CA -0.888 61.297 62.300 -0.192 0.000 1.058 255 V CB 2.340 34.069 31.823 -0.157 0.000 1.110 255 V HN 0.593 nan 8.190 nan 0.000 0.453 256 H N 0.682 119.752 119.070 -0.001 0.000 2.727 256 H HA 0.720 5.277 4.556 0.001 0.000 0.330 256 H C -0.043 175.302 175.328 0.029 0.000 0.986 256 H CA 0.135 56.193 56.048 0.016 0.000 1.251 256 H CB 1.743 31.520 29.762 0.025 0.000 1.493 256 H HN 1.127 nan 8.280 nan 0.000 0.515 257 A N 3.601 126.514 122.820 0.155 0.000 2.401 257 A HA 0.264 4.584 4.320 0.000 0.000 0.259 257 A C 0.122 177.811 177.584 0.175 0.000 1.103 257 A CA -0.308 51.840 52.037 0.184 0.000 0.789 257 A CB 0.438 19.548 19.000 0.184 0.000 1.035 257 A HN 0.737 nan 8.150 nan 0.000 0.491 258 Q N 1.069 120.977 119.800 0.180 0.000 2.341 258 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 258 Q C -1.632 174.441 176.000 0.121 0.000 1.013 258 Q CA -0.615 55.269 55.803 0.136 0.000 0.798 258 Q CB 1.981 30.797 28.738 0.129 0.000 1.253 258 Q HN 0.559 nan 8.270 nan 0.000 0.457 259 L N 2.593 123.873 121.223 0.096 0.000 2.341 259 L HA 0.288 4.628 4.340 0.000 0.000 0.278 259 L C -0.617 176.292 176.870 0.065 0.000 1.005 259 L CA -0.538 54.355 54.840 0.087 0.000 0.818 259 L CB 1.895 44.012 42.059 0.097 0.000 1.259 259 L HN 0.518 nan 8.230 nan 0.000 0.418 260 Q N 2.460 122.295 119.800 0.059 0.000 2.513 260 Q HA 0.138 4.478 4.340 0.000 0.000 0.227 260 Q C 0.506 176.528 176.000 0.037 0.000 1.257 260 Q CA 0.609 56.438 55.803 0.043 0.000 0.915 260 Q CB 0.269 29.031 28.738 0.040 0.000 1.507 260 Q HN 0.607 nan 8.270 nan 0.000 0.543 261 E N 1.887 122.106 120.200 0.032 0.000 2.385 261 E HA 0.141 4.492 4.350 0.000 0.000 0.194 261 E C 0.724 177.333 176.600 0.015 0.000 1.013 261 E CA 0.392 56.806 56.400 0.023 0.000 0.866 261 E CB 0.205 29.918 29.700 0.022 0.000 0.832 261 E HN 0.847 nan 8.360 nan 0.000 0.500 262 G N 0.000 108.809 108.800 0.015 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.106 45.100 0.010 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925