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 1pzh_1_D DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.303 177.300 0.005 0.000 1.155 14 P CA 0.000 63.102 63.100 0.004 0.000 0.800 14 P CB 0.000 31.702 31.700 0.004 0.000 0.726 15 A N 2.172 124.995 122.820 0.004 0.000 2.451 15 A HA 0.444 4.764 4.320 -0.000 0.000 0.266 15 A C 0.188 177.775 177.584 0.005 0.000 1.119 15 A CA -0.171 51.869 52.037 0.005 0.000 0.786 15 A CB -0.331 18.671 19.000 0.005 0.000 1.061 15 A HN 0.306 nan 8.150 nan 0.000 0.503 16 L N 4.013 125.240 121.223 0.006 0.000 2.462 16 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 16 L C 0.879 177.752 176.870 0.004 0.000 1.166 16 L CA 0.716 55.559 54.840 0.006 0.000 0.880 16 L CB 1.019 43.082 42.059 0.007 0.000 1.142 16 L HN 0.498 nan 8.230 nan 0.000 0.473 17 V N 2.584 122.499 119.914 0.003 0.000 3.048 17 V HA 0.185 4.305 4.120 -0.000 0.000 0.241 17 V C 0.429 176.523 176.094 -0.000 0.000 1.129 17 V CA 0.374 62.675 62.300 0.001 0.000 1.128 17 V CB -0.032 31.791 31.823 -0.000 0.000 0.849 17 V HN 0.687 nan 8.190 nan 0.000 0.475 18 Q N 1.305 121.104 119.800 -0.000 0.000 2.348 18 Q HA 0.456 4.796 4.340 -0.000 0.000 0.265 18 Q C -0.539 175.461 176.000 0.001 0.000 0.998 18 Q CA -0.065 55.737 55.803 -0.002 0.000 0.831 18 Q CB 2.287 31.023 28.738 -0.004 0.000 1.251 18 Q HN 0.396 nan 8.270 nan 0.000 0.456 19 R N 2.186 122.687 120.500 0.002 0.000 2.532 19 R HA 0.437 4.777 4.340 -0.000 0.000 0.295 19 R C -0.362 175.942 176.300 0.007 0.000 0.968 19 R CA -0.576 55.528 56.100 0.007 0.000 0.916 19 R CB 1.240 31.547 30.300 0.011 0.000 1.124 19 R HN 0.510 nan 8.270 nan 0.000 0.463 20 R N 2.310 122.816 120.500 0.011 0.000 2.784 20 R HA 0.087 4.427 4.340 -0.000 0.000 0.266 20 R C 0.009 176.320 176.300 0.018 0.000 1.044 20 R CA -0.264 55.843 56.100 0.012 0.000 1.151 20 R CB 0.404 30.714 30.300 0.017 0.000 1.037 20 R HN 0.366 nan 8.270 nan 0.000 0.478 21 K N 2.060 122.472 120.400 0.020 0.000 2.219 21 K HA 0.093 4.413 4.320 -0.000 0.000 0.258 21 K C -0.064 176.565 176.600 0.048 0.000 1.008 21 K CA -0.005 56.302 56.287 0.034 0.000 0.928 21 K CB 0.590 33.109 32.500 0.032 0.000 0.983 21 K HN 0.460 nan 8.250 nan 0.000 0.484 22 K N 0.724 121.163 120.400 0.065 0.000 2.426 22 K HA 0.353 4.673 4.320 -0.000 0.000 0.254 22 K C -1.460 175.191 176.600 0.084 0.000 0.936 22 K CA -0.618 55.708 56.287 0.065 0.000 0.801 22 K CB 1.410 33.944 32.500 0.056 0.000 1.139 22 K HN 0.210 nan 8.250 nan 0.000 0.424 23 V N 2.888 122.849 119.914 0.079 0.000 2.448 23 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 23 V C -0.517 175.619 176.094 0.070 0.000 1.025 23 V CA -0.871 61.482 62.300 0.088 0.000 0.859 23 V CB 1.413 33.293 31.823 0.095 0.000 0.988 23 V HN 0.919 nan 8.190 nan 0.000 0.431 24 A N 6.843 129.700 122.820 0.063 0.000 2.276 24 A HA 0.835 5.155 4.320 -0.000 0.000 0.316 24 A C -0.304 177.313 177.584 0.055 0.000 1.229 24 A CA -0.606 51.463 52.037 0.053 0.000 0.851 24 A CB 0.686 19.707 19.000 0.035 0.000 1.165 24 A HN 0.685 nan 8.150 nan 0.000 0.513 25 M N 4.246 123.886 119.600 0.067 0.000 2.069 25 M HA 0.305 4.785 4.480 -0.000 0.000 0.349 25 M C -0.701 175.659 176.300 0.101 0.000 1.194 25 M CA -0.336 55.005 55.300 0.069 0.000 1.081 25 M CB 0.294 32.931 32.600 0.063 0.000 1.500 25 M HN 0.378 nan 8.290 nan 0.000 0.438 26 I N 3.162 123.789 120.570 0.096 0.000 2.287 26 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 26 I C 0.716 176.925 176.117 0.153 0.000 1.069 26 I CA 0.014 61.412 61.300 0.163 0.000 1.237 26 I CB 0.072 38.128 38.000 0.094 0.000 1.418 26 I HN 0.871 nan 8.210 nan 0.000 0.481 27 G N 3.933 112.830 108.800 0.162 0.000 3.400 27 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.679 27 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.679 27 G C -0.270 174.648 174.900 0.029 0.000 1.239 27 G CA -0.848 44.294 45.100 0.071 0.000 1.049 27 G HN 0.437 nan 8.290 nan 0.000 0.539 28 S N 1.133 116.822 115.700 -0.019 0.000 2.711 28 S HA 0.532 5.002 4.470 -0.000 0.000 0.247 28 S C 1.399 175.956 174.600 -0.072 0.000 1.079 28 S CA 0.306 58.483 58.200 -0.037 0.000 1.050 28 S CB 0.706 63.877 63.200 -0.048 0.000 0.885 28 S HN 1.336 nan 8.310 nan 0.000 0.498 29 G N 1.672 110.425 108.800 -0.079 0.000 2.580 29 G HA2 0.247 4.207 3.960 -0.000 0.000 0.225 29 G HA3 0.247 4.207 3.960 -0.000 0.000 0.225 29 G C 1.153 175.948 174.900 -0.174 0.000 1.521 29 G CA -0.215 44.812 45.100 -0.121 0.000 1.068 29 G HN 0.158 nan 8.290 nan 0.000 0.564 30 M N -0.473 118.967 119.600 -0.266 0.000 2.065 30 M HA -0.023 4.457 4.480 -0.000 0.000 0.259 30 M C 2.627 178.766 176.300 -0.269 0.000 1.069 30 M CA 1.326 56.342 55.300 -0.475 0.000 1.110 30 M CB -1.333 30.771 32.600 -0.826 0.000 1.328 30 M HN 0.397 nan 8.290 nan 0.000 0.405 31 I N -0.526 119.977 120.570 -0.113 0.000 2.252 31 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 31 I C 2.606 178.730 176.117 0.011 0.000 1.102 31 I CA 1.236 62.539 61.300 0.004 0.000 1.385 31 I CB -0.992 37.031 38.000 0.039 0.000 1.064 31 I HN 0.337 nan 8.210 nan 0.000 0.414 32 G N 0.723 109.518 108.800 -0.009 0.000 2.446 32 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 32 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 32 G C 1.091 175.999 174.900 0.013 0.000 1.168 32 G CA 0.691 45.798 45.100 0.012 0.000 0.771 32 G HN 0.484 nan 8.290 nan 0.000 0.551 36 M N 1.637 121.320 119.600 0.137 0.000 2.175 36 M HA 0.119 4.599 4.480 -0.000 0.000 0.264 36 M C 2.566 178.945 176.300 0.131 0.000 1.063 36 M CA 1.970 57.346 55.300 0.127 0.000 1.119 36 M CB -0.476 32.180 32.600 0.093 0.000 1.377 36 M HN 0.408 nan 8.290 nan 0.000 0.415 37 G N -0.502 108.372 108.800 0.123 0.000 2.422 37 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 37 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 37 G C 1.331 176.339 174.900 0.180 0.000 1.146 37 G CA 0.610 45.781 45.100 0.118 0.000 0.769 37 G HN 0.362 nan 8.290 nan 0.000 0.547 38 Y N 1.337 121.668 120.300 0.050 0.000 2.145 38 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 38 Y C 2.629 178.565 175.900 0.059 0.000 1.145 38 Y CA 1.098 59.233 58.100 0.058 0.000 1.148 38 Y CB -0.451 38.059 38.460 0.084 0.000 0.981 38 Y HN 0.120 nan 8.280 nan 0.000 0.507 39 L N -1.554 119.754 121.223 0.141 0.000 2.079 39 L HA -0.317 4.023 4.340 -0.000 0.000 0.210 39 L C 2.616 179.491 176.870 0.009 0.000 1.081 39 L CA 1.419 56.270 54.840 0.018 0.000 0.752 39 L CB -1.010 41.089 42.059 0.067 0.000 0.896 39 L HN 0.295 nan 8.230 nan 0.000 0.433 40 C N -0.238 119.093 119.300 0.052 0.000 2.429 40 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 40 C C 3.155 178.161 174.990 0.026 0.000 1.262 40 C CA 0.734 59.777 59.018 0.043 0.000 1.733 40 C CB -1.015 26.762 27.740 0.061 0.000 2.010 40 C HN 0.619 nan 8.230 nan 0.000 0.483 41 A N 0.220 123.062 122.820 0.037 0.000 1.898 41 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 41 A C 2.115 179.687 177.584 -0.020 0.000 1.181 41 A CA 1.262 53.317 52.037 0.030 0.000 0.620 41 A CB -0.598 18.450 19.000 0.080 0.000 0.819 41 A HN 0.601 nan 8.150 nan 0.000 0.442 42 L N -1.218 119.949 121.223 -0.094 0.000 2.083 42 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 42 L C 2.460 179.279 176.870 -0.085 0.000 1.083 42 L CA 1.411 56.159 54.840 -0.154 0.000 0.752 42 L CB -0.278 41.593 42.059 -0.313 0.000 0.899 42 L HN 0.344 nan 8.230 nan 0.000 0.433 43 R N -0.592 119.874 120.500 -0.056 0.000 2.362 43 R HA 0.049 4.389 4.340 -0.000 0.000 0.227 43 R C 0.162 176.453 176.300 -0.015 0.000 0.905 43 R CA -0.070 56.010 56.100 -0.032 0.000 1.067 43 R CB 0.242 30.529 30.300 -0.023 0.000 1.078 43 R HN 0.153 nan 8.270 nan 0.000 0.516 44 E N 0.872 121.066 120.200 -0.009 0.000 2.360 44 E HA -0.222 4.128 4.350 -0.000 0.000 0.238 44 E C 0.461 177.065 176.600 0.007 0.000 1.186 44 E CA -0.078 56.324 56.400 0.002 0.000 0.719 44 E CB -0.589 29.111 29.700 0.000 0.000 1.236 44 E HN 0.259 nan 8.360 nan 0.000 0.386 45 L N -0.128 121.102 121.223 0.012 0.000 2.131 45 L HA 0.266 4.606 4.340 -0.000 0.000 0.206 45 L C 0.592 177.477 176.870 0.025 0.000 1.087 45 L CA 2.189 57.040 54.840 0.018 0.000 0.767 45 L CB 0.266 42.342 42.059 0.028 0.000 0.917 45 L HN 0.389 nan 8.230 nan 0.000 0.441 46 A N -2.027 120.813 122.820 0.032 0.000 2.569 46 A HA 0.442 4.762 4.320 -0.000 0.000 0.292 46 A C -1.173 176.435 177.584 0.040 0.000 1.032 46 A CA -0.806 51.254 52.037 0.038 0.000 0.669 46 A CB -0.031 19.001 19.000 0.053 0.000 1.290 46 A HN 0.030 nan 8.150 nan 0.000 0.422 50 V N 5.151 125.096 119.914 0.051 0.000 2.540 50 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 50 V C -0.554 175.581 176.094 0.068 0.000 1.035 50 V CA -0.524 61.809 62.300 0.055 0.000 0.873 50 V CB 1.915 33.770 31.823 0.055 0.000 0.992 50 V HN 0.658 nan 8.190 nan 0.000 0.428 51 L N 5.349 126.611 121.223 0.065 0.000 2.313 51 L HA 0.609 4.949 4.340 -0.000 0.000 0.283 51 L C -1.183 175.746 176.870 0.098 0.000 1.013 51 L CA -0.650 54.229 54.840 0.064 0.000 0.816 51 L CB 1.562 43.633 42.059 0.020 0.000 1.236 51 L HN 0.685 nan 8.230 nan 0.000 0.419 52 Y N 3.188 123.465 120.300 -0.039 0.000 2.477 52 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 52 Y C -1.251 174.597 175.900 -0.088 0.000 0.981 52 Y CA -0.519 57.535 58.100 -0.076 0.000 1.033 52 Y CB 1.951 40.362 38.460 -0.082 0.000 1.245 52 Y HN 0.581 nan 8.280 nan 0.000 0.455 53 D N 2.876 122.742 120.400 -0.889 0.000 2.653 53 D HA 0.071 4.711 4.640 -0.000 0.000 0.258 53 D C -0.706 175.144 176.300 -0.749 0.000 1.252 53 D CA -0.376 53.273 54.000 -0.585 0.000 0.777 53 D CB 2.778 43.416 40.800 -0.271 0.000 1.339 53 D HN 0.562 nan 8.370 nan 0.000 0.422 54 V N 1.454 121.117 119.914 -0.417 0.000 2.719 54 V HA 0.078 4.198 4.120 -0.000 0.000 0.252 54 V C 0.433 176.377 176.094 -0.250 0.000 1.065 54 V CA 0.970 63.071 62.300 -0.333 0.000 1.086 54 V CB 0.331 32.058 31.823 -0.159 0.000 0.700 54 V HN 0.357 nan 8.190 nan 0.000 0.467 55 V N 3.644 123.436 119.914 -0.202 0.000 2.508 55 V HA 0.173 4.293 4.120 -0.000 0.000 0.281 55 V C 0.403 176.418 176.094 -0.131 0.000 1.041 55 V CA -0.262 61.957 62.300 -0.134 0.000 1.016 55 V CB 0.861 32.620 31.823 -0.106 0.000 0.984 55 V HN 0.639 nan 8.190 nan 0.000 0.478 56 K N 4.000 124.357 120.400 -0.071 0.000 2.098 56 K HA 0.744 5.064 4.320 -0.000 0.000 0.261 56 K C 0.960 177.544 176.600 -0.027 0.000 0.987 56 K CA 0.078 56.353 56.287 -0.020 0.000 0.916 56 K CB 1.398 33.932 32.500 0.055 0.000 1.039 56 K HN 0.810 nan 8.250 nan 0.000 0.455 57 G N 2.019 110.808 108.800 -0.019 0.000 3.757 57 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.215 57 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.215 57 G C 0.903 175.780 174.900 -0.039 0.000 1.411 57 G CA 0.381 45.465 45.100 -0.027 0.000 0.896 57 G HN 0.656 nan 8.290 nan 0.000 0.581 58 M N 2.045 121.614 119.600 -0.052 0.000 2.089 58 M HA -0.075 4.405 4.480 -0.000 0.000 0.257 58 M C -0.228 176.034 176.300 -0.063 0.000 1.071 58 M CA 3.264 58.528 55.300 -0.061 0.000 1.096 58 M CB -1.698 30.859 32.600 -0.072 0.000 1.330 58 M HN 0.339 nan 8.290 nan 0.000 0.403 59 P HA -0.130 nan 4.420 nan 0.000 0.217 59 P C 0.909 178.181 177.300 -0.046 0.000 1.150 59 P CA 1.478 64.540 63.100 -0.063 0.000 0.832 59 P CB -0.194 31.457 31.700 -0.082 0.000 0.787 60 E N -0.826 119.351 120.200 -0.038 0.000 2.106 60 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 60 E C 2.287 178.861 176.600 -0.043 0.000 0.984 60 E CA 1.149 57.530 56.400 -0.032 0.000 0.806 60 E CB -0.837 28.849 29.700 -0.023 0.000 0.750 60 E HN 0.252 nan 8.360 nan 0.000 0.458 61 G N 1.827 110.601 108.800 -0.044 0.000 2.421 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 61 G C 1.481 176.342 174.900 -0.065 0.000 1.171 61 G CA 0.610 45.682 45.100 -0.046 0.000 0.775 61 G HN 0.097 nan 8.290 nan 0.000 0.543 62 K N 0.566 120.926 120.400 -0.067 0.000 2.097 62 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 62 K C 2.930 179.482 176.600 -0.079 0.000 1.050 62 K CA 0.824 57.066 56.287 -0.075 0.000 0.938 62 K CB -0.182 32.276 32.500 -0.070 0.000 0.718 62 K HN 0.260 nan 8.250 nan 0.000 0.442 63 A N 1.492 124.271 122.820 -0.069 0.000 1.940 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 63 A C 2.118 179.622 177.584 -0.135 0.000 1.176 63 A CA 1.279 53.276 52.037 -0.068 0.000 0.631 63 A CB -0.586 18.389 19.000 -0.041 0.000 0.814 63 A HN 0.153 nan 8.150 nan 0.000 0.446 64 L N -0.746 120.371 121.223 -0.178 0.000 2.027 64 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 64 L C 2.485 178.934 176.870 -0.701 0.000 1.074 64 L CA 1.669 56.293 54.840 -0.360 0.000 0.745 64 L CB -0.474 41.469 42.059 -0.194 0.000 0.898 64 L HN 0.384 nan 8.230 nan 0.000 0.433 65 D N 0.218 120.407 120.400 -0.352 0.000 2.104 65 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 65 D C 2.267 178.476 176.300 -0.151 0.000 0.994 65 D CA 1.488 55.363 54.000 -0.209 0.000 0.830 65 D CB -0.070 40.682 40.800 -0.080 0.000 0.959 65 D HN 0.203 nan 8.370 nan 0.000 0.452 66 L N 0.385 121.545 121.223 -0.105 0.000 2.141 66 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 66 L C 2.635 179.505 176.870 -0.000 0.000 1.094 66 L CA 1.287 56.132 54.840 0.008 0.000 0.763 66 L CB -0.563 41.516 42.059 0.034 0.000 0.908 66 L HN 0.119 nan 8.230 nan 0.000 0.437 67 S N -1.415 114.224 115.700 -0.102 0.000 2.383 67 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 67 S C 1.721 176.357 174.600 0.060 0.000 1.026 67 S CA 1.012 59.188 58.200 -0.039 0.000 0.981 67 S CB -0.766 62.393 63.200 -0.069 0.000 0.818 67 S HN 0.540 nan 8.310 nan 0.000 0.472 68 H N 0.500 119.598 119.070 0.047 0.000 2.423 68 H HA 0.057 4.613 4.556 -0.000 0.000 0.297 68 H C 2.130 177.495 175.328 0.061 0.000 1.075 68 H CA 0.959 57.033 56.048 0.045 0.000 1.342 68 H CB -0.137 29.648 29.762 0.037 0.000 1.395 68 H HN 0.243 nan 8.280 nan 0.000 0.530 69 V N 1.117 121.144 119.914 0.189 0.000 2.392 69 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 69 V C 2.803 178.965 176.094 0.113 0.000 1.059 69 V CA 2.229 64.633 62.300 0.173 0.000 1.051 69 V CB -0.800 31.167 31.823 0.240 0.000 0.658 69 V HN 0.727 nan 8.190 nan 0.000 0.455 70 T N -2.299 112.312 114.554 0.095 0.000 2.720 70 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 70 T C 1.958 176.692 174.700 0.057 0.000 1.037 70 T CA 2.006 64.144 62.100 0.063 0.000 1.144 70 T CB -0.586 68.315 68.868 0.053 0.000 0.864 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 S N 1.163 116.906 115.700 0.071 0.000 2.355 71 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 71 S C 1.894 176.521 174.600 0.046 0.000 1.031 71 S CA 1.008 59.240 58.200 0.054 0.000 0.993 71 S CB -0.637 62.597 63.200 0.056 0.000 0.859 71 S HN 0.412 nan 8.310 nan 0.000 0.453 72 V N 2.371 122.321 119.914 0.060 0.000 3.485 72 V HA -0.067 4.053 4.120 -0.000 0.000 0.273 72 V C -0.121 175.994 176.094 0.036 0.000 1.243 72 V CA 1.104 63.435 62.300 0.051 0.000 1.201 72 V CB -1.014 30.852 31.823 0.072 0.000 0.927 72 V HN 0.379 nan 8.190 nan 0.000 0.540 73 D N -0.736 119.673 120.400 0.016 0.000 3.279 73 D HA 0.138 4.778 4.640 -0.000 0.000 0.336 73 D C 0.432 176.738 176.300 0.010 0.000 1.512 73 D CA 0.188 54.195 54.000 0.012 0.000 0.754 73 D CB 0.966 41.770 40.800 0.007 0.000 1.278 73 D HN 0.552 nan 8.370 nan 0.000 0.553 74 T N -2.062 112.500 114.554 0.013 0.000 2.910 74 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 74 T C -0.356 174.355 174.700 0.018 0.000 1.050 74 T CA -0.811 61.296 62.100 0.011 0.000 1.011 74 T CB 2.660 71.532 68.868 0.006 0.000 1.195 74 T HN -0.137 nan 8.240 nan 0.000 0.540 75 N N 0.619 119.328 118.700 0.016 0.000 2.648 75 N HA 0.495 5.235 4.740 -0.000 0.000 0.261 75 N C -1.070 174.452 175.510 0.020 0.000 1.138 75 N CA -0.526 52.535 53.050 0.020 0.000 0.804 75 N CB 1.067 39.564 38.487 0.017 0.000 1.237 75 N HN 0.899 nan 8.380 nan 0.000 0.532 76 V N -0.069 119.859 119.914 0.024 0.000 3.040 76 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 76 V C -0.102 176.009 176.094 0.028 0.000 1.115 76 V CA -0.940 61.376 62.300 0.025 0.000 0.998 76 V CB 1.578 33.418 31.823 0.028 0.000 1.042 76 V HN 0.400 nan 8.190 nan 0.000 0.433 77 S N 1.487 117.203 115.700 0.027 0.000 2.457 77 S HA 0.713 5.183 4.470 -0.000 0.000 0.289 77 S C -0.622 173.993 174.600 0.026 0.000 1.163 77 S CA -0.398 57.817 58.200 0.025 0.000 1.078 77 S CB 0.806 64.020 63.200 0.023 0.000 0.987 77 S HN 1.037 nan 8.310 nan 0.000 0.482 78 V N 6.907 126.833 119.914 0.020 0.000 2.409 78 V HA 0.608 4.728 4.120 -0.000 0.000 0.291 78 V C -0.041 176.057 176.094 0.007 0.000 1.020 78 V CA -0.688 61.622 62.300 0.017 0.000 0.848 78 V CB 1.275 33.105 31.823 0.013 0.000 0.990 78 V HN 0.891 nan 8.190 nan 0.000 0.430 79 R N 2.569 123.078 120.500 0.015 0.000 2.771 79 R HA 0.839 5.179 4.340 -0.000 0.000 0.274 79 R C -0.673 175.640 176.300 0.021 0.000 0.987 79 R CA -0.676 55.432 56.100 0.013 0.000 0.908 79 R CB 2.465 32.777 30.300 0.019 0.000 1.213 79 R HN 0.768 nan 8.270 nan 0.000 0.468 80 A N 1.721 124.551 122.820 0.016 0.000 2.304 80 A HA 0.529 4.849 4.320 -0.000 0.000 0.301 80 A C -0.435 177.179 177.584 0.051 0.000 1.132 80 A CA -0.358 51.694 52.037 0.024 0.000 0.819 80 A CB 0.763 19.766 19.000 0.004 0.000 1.094 80 A HN 0.575 nan 8.150 nan 0.000 0.492 84 S N -0.100 115.681 115.700 0.136 0.000 2.651 84 S HA 0.324 4.794 4.470 -0.000 0.000 0.291 84 S C -0.213 174.350 174.600 -0.061 0.000 1.141 84 S CA -0.457 57.763 58.200 0.034 0.000 1.027 84 S CB 0.884 64.119 63.200 0.058 0.000 1.043 84 S HN 0.189 nan 8.310 nan 0.000 0.530 85 Y N 1.617 121.832 120.300 -0.140 0.000 2.627 85 Y HA 0.115 4.665 4.550 -0.000 0.000 0.360 85 Y C 2.185 177.791 175.900 -0.491 0.000 1.194 85 Y CA 0.015 57.898 58.100 -0.362 0.000 1.283 85 Y CB -1.886 36.486 38.460 -0.148 0.000 1.229 85 Y HN 0.964 nan 8.280 nan 0.000 0.476 86 A N 0.257 122.940 122.820 -0.227 0.000 1.859 86 A HA -0.448 3.872 4.320 -0.000 0.000 0.290 86 A C 2.438 179.982 177.584 -0.067 0.000 3.253 86 A CA 2.595 54.572 52.037 -0.099 0.000 0.822 86 A CB -1.569 17.421 19.000 -0.017 0.000 0.789 86 A HN 0.598 nan 8.150 nan 0.000 0.610 87 A N -1.610 121.165 122.820 -0.075 0.000 1.897 87 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 87 A C 2.146 179.700 177.584 -0.049 0.000 1.181 87 A CA 1.544 53.556 52.037 -0.042 0.000 0.620 87 A CB -0.382 18.556 19.000 -0.103 0.000 0.821 87 A HN 0.655 nan 8.150 nan 0.000 0.443 88 L N -0.684 120.491 121.223 -0.080 0.000 2.249 88 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 88 L C 0.596 177.477 176.870 0.018 0.000 1.090 88 L CA 0.171 55.003 54.840 -0.014 0.000 0.802 88 L CB -0.557 41.527 42.059 0.042 0.000 0.947 88 L HN 0.115 nan 8.230 nan 0.000 0.453 89 T N 0.933 115.476 114.554 -0.020 0.000 2.871 89 T HA 0.224 4.574 4.350 -0.000 0.000 0.296 89 T C 1.121 175.841 174.700 0.034 0.000 0.998 89 T CA 1.032 63.149 62.100 0.028 0.000 1.162 89 T CB 0.601 69.467 68.868 -0.004 0.000 0.947 89 T HN 0.609 nan 8.240 nan 0.000 0.536 90 G N 2.376 111.208 108.800 0.054 0.000 2.179 90 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.260 90 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.260 90 G C 0.277 175.213 174.900 0.061 0.000 0.977 90 G CA -0.122 45.010 45.100 0.052 0.000 0.641 90 G HN 1.213 nan 8.290 nan 0.000 0.533 91 A N 0.390 123.248 122.820 0.063 0.000 2.451 91 A HA 0.541 4.861 4.320 -0.000 0.000 0.266 91 A C 1.201 178.849 177.584 0.106 0.000 1.119 91 A CA 0.663 52.745 52.037 0.074 0.000 0.786 91 A CB 0.271 19.306 19.000 0.058 0.000 1.061 91 A HN 0.261 nan 8.150 nan 0.000 0.503 92 D N 0.721 121.203 120.400 0.138 0.000 2.183 92 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 92 D C 0.327 176.802 176.300 0.293 0.000 0.969 92 D CA 1.232 55.365 54.000 0.222 0.000 0.842 92 D CB 0.269 41.196 40.800 0.212 0.000 0.957 92 D HN 0.509 nan 8.370 nan 0.000 0.484 93 C N 0.546 119.973 119.300 0.212 0.000 2.783 93 C HA 0.527 4.987 4.460 -0.000 0.000 0.312 93 C C -1.138 173.904 174.990 0.086 0.000 1.182 93 C CA -0.556 58.569 59.018 0.178 0.000 1.432 93 C CB 1.225 29.132 27.740 0.279 0.000 1.933 93 C HN -0.097 nan 8.230 nan 0.000 0.473 94 V N 6.650 126.572 119.914 0.014 0.000 2.487 94 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 94 V C -0.314 175.758 176.094 -0.037 0.000 1.028 94 V CA -0.261 62.034 62.300 -0.008 0.000 0.860 94 V CB 1.594 33.396 31.823 -0.034 0.000 0.991 94 V HN 0.740 nan 8.190 nan 0.000 0.427 95 I N 5.136 125.703 120.570 -0.004 0.000 2.389 95 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 95 I C -0.656 175.459 176.117 -0.004 0.000 0.999 95 I CA -0.848 60.445 61.300 -0.012 0.000 1.129 95 I CB 1.999 40.013 38.000 0.023 0.000 1.288 95 I HN 0.254 nan 8.210 nan 0.000 0.444 96 V N 4.976 124.875 119.914 -0.025 0.000 2.347 96 V HA 0.271 4.391 4.120 -0.000 0.000 0.280 96 V C 0.845 176.942 176.094 0.003 0.000 1.021 96 V CA -0.251 62.045 62.300 -0.006 0.000 0.847 96 V CB 1.222 33.026 31.823 -0.031 0.000 0.990 96 V HN 0.929 nan 8.190 nan 0.000 0.444 97 T N 0.729 115.298 114.554 0.025 0.000 3.043 97 T HA 0.381 4.731 4.350 -0.000 0.000 0.272 97 T C 0.709 175.428 174.700 0.032 0.000 0.990 97 T CA 0.425 62.540 62.100 0.025 0.000 0.897 97 T CB 0.444 69.326 68.868 0.022 0.000 1.111 97 T HN 0.783 nan 8.240 nan 0.000 0.529 98 A N 0.763 123.611 122.820 0.048 0.000 2.546 98 A HA 0.631 4.951 4.320 -0.000 0.000 0.243 98 A C 1.073 178.686 177.584 0.048 0.000 1.063 98 A CA 0.611 52.682 52.037 0.057 0.000 0.757 98 A CB -0.836 18.224 19.000 0.100 0.000 0.991 98 A HN 1.546 nan 8.150 nan 0.000 0.503 99 G N 0.420 109.244 108.800 0.040 0.000 2.369 99 G HA2 0.318 4.278 3.960 -0.000 0.000 0.295 99 G HA3 0.318 4.278 3.960 -0.000 0.000 0.295 99 G C -0.945 173.971 174.900 0.026 0.000 1.298 99 G CA -0.721 44.406 45.100 0.045 0.000 0.940 99 G HN 0.876 nan 8.290 nan 0.000 0.536 100 L N 0.271 121.508 121.223 0.023 0.000 2.399 100 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 100 L C 1.989 178.874 176.870 0.025 0.000 1.089 100 L CA -0.047 54.782 54.840 -0.019 0.000 0.802 100 L CB 1.750 43.736 42.059 -0.121 0.000 1.180 100 L HN 0.977 nan 8.230 nan 0.000 0.454 101 T N -2.873 111.703 114.554 0.037 0.000 3.023 101 T HA 0.162 4.512 4.350 -0.000 0.000 0.249 101 T C 0.396 175.254 174.700 0.263 0.000 1.050 101 T CA -0.055 62.127 62.100 0.136 0.000 1.088 101 T CB 0.310 69.229 68.868 0.085 0.000 0.946 101 T HN 0.688 nan 8.240 nan 0.000 0.480 102 K N 0.305 120.782 120.400 0.128 0.000 2.210 102 K HA 0.577 4.897 4.320 -0.000 0.000 0.256 102 K C -2.942 173.626 176.600 -0.055 0.000 0.854 102 K CA -1.706 54.689 56.287 0.179 0.000 0.706 102 K CB -0.832 31.830 32.500 0.271 0.000 1.474 102 K HN -0.196 nan 8.250 nan 0.000 0.371 106 E N 0.645 120.910 120.200 0.109 0.000 2.501 106 E HA 0.223 4.573 4.350 -0.000 0.000 0.200 106 E C -0.522 176.153 176.600 0.125 0.000 1.016 106 E CA -0.642 55.813 56.400 0.091 0.000 0.921 106 E CB 0.259 29.993 29.700 0.058 0.000 1.034 106 E HN 0.571 nan 8.360 nan 0.000 0.468 107 W N 2.241 123.537 121.300 -0.007 0.000 2.322 107 W HA 0.091 4.751 4.660 -0.000 0.000 0.328 107 W C -0.099 176.414 176.519 -0.010 0.000 1.395 107 W CA 0.507 57.847 57.345 -0.009 0.000 1.267 107 W CB 0.678 30.133 29.460 -0.008 0.000 1.259 107 W HN -0.208 nan 8.180 nan 0.000 0.560 108 S N 5.729 120.992 115.700 -0.728 0.000 2.572 108 S HA 0.376 4.846 4.470 -0.000 0.000 0.274 108 S C 0.694 174.755 174.600 -0.898 0.000 1.150 108 S CA -0.841 56.906 58.200 -0.756 0.000 0.944 108 S CB 1.000 64.003 63.200 -0.329 0.000 1.071 108 S HN 0.687 nan 8.310 nan 0.000 0.479 109 R N 2.692 122.634 120.500 -0.931 0.000 2.120 109 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 109 R C 1.304 177.438 176.300 -0.278 0.000 1.123 109 R CA 1.508 57.276 56.100 -0.553 0.000 0.975 109 R CB -0.322 29.750 30.300 -0.381 0.000 0.866 109 R HN 0.560 nan 8.270 nan 0.000 0.446 110 N N 0.941 119.493 118.700 -0.248 0.000 2.205 110 N HA -0.141 4.598 4.740 -0.000 0.000 0.186 110 N C 0.905 176.363 175.510 -0.086 0.000 1.015 110 N CA 1.220 54.188 53.050 -0.137 0.000 0.862 110 N CB -0.271 38.141 38.487 -0.126 0.000 0.986 110 N HN 0.198 nan 8.380 nan 0.000 0.429 111 D N 0.228 120.567 120.400 -0.101 0.000 2.310 111 D HA -0.020 4.620 4.640 -0.000 0.000 0.212 111 D C 1.709 178.083 176.300 0.124 0.000 0.965 111 D CA 0.272 54.273 54.000 0.000 0.000 0.879 111 D CB -0.013 40.782 40.800 -0.008 0.000 0.921 111 D HN 0.326 nan 8.370 nan 0.000 0.510 112 L N 0.554 121.817 121.223 0.067 0.000 2.478 112 L HA -0.037 4.303 4.340 -0.000 0.000 0.223 112 L C 2.318 179.317 176.870 0.214 0.000 1.140 112 L CA -0.073 54.873 54.840 0.178 0.000 0.842 112 L CB -0.159 41.935 42.059 0.058 0.000 0.953 112 L HN 0.090 nan 8.230 nan 0.000 0.452 113 L N 1.851 123.129 121.223 0.092 0.000 1.978 113 L HA -0.183 4.157 4.340 -0.000 0.000 0.218 113 L C -0.195 176.678 176.870 0.006 0.000 1.075 113 L CA 2.682 57.542 54.840 0.033 0.000 0.767 113 L CB -1.910 40.142 42.059 -0.011 0.000 0.890 113 L HN 0.196 nan 8.230 nan 0.000 0.434 114 P HA -0.159 nan 4.420 nan 0.000 0.218 114 P C 1.557 178.688 177.300 -0.282 0.000 1.148 114 P CA 1.596 64.546 63.100 -0.250 0.000 0.822 114 P CB -0.121 31.302 31.700 -0.461 0.000 0.784 115 F N -0.812 119.131 119.950 -0.011 0.000 2.219 115 F HA 0.002 4.529 4.527 0.000 0.000 0.294 115 F C 1.991 177.791 175.800 0.000 0.000 1.086 115 F CA 0.926 58.924 58.000 -0.003 0.000 1.330 115 F CB -0.970 38.031 39.000 0.002 0.000 1.047 115 F HN -0.123 nan 8.300 nan 0.000 0.495 116 N N -0.787 118.027 118.700 0.190 0.000 2.405 116 N HA -0.054 4.686 4.740 -0.000 0.000 0.175 116 N C 1.932 177.472 175.510 0.051 0.000 1.051 116 N CA 0.774 53.888 53.050 0.106 0.000 0.899 116 N CB -0.321 38.220 38.487 0.091 0.000 1.000 116 N HN 0.095 nan 8.380 nan 0.000 0.451 117 S N 1.706 117.422 115.700 0.027 0.000 2.383 117 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 117 S C 1.752 176.350 174.600 -0.003 0.000 1.030 117 S CA 1.381 59.580 58.200 -0.001 0.000 1.002 117 S CB 0.021 63.211 63.200 -0.018 0.000 0.829 117 S HN 0.510 nan 8.310 nan 0.000 0.467 118 K N 0.378 120.780 120.400 0.004 0.000 2.103 118 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 118 K C 2.046 178.659 176.600 0.021 0.000 1.052 118 K CA 1.305 57.595 56.287 0.004 0.000 0.945 118 K CB -0.479 32.024 32.500 0.004 0.000 0.722 118 K HN 0.389 nan 8.250 nan 0.000 0.443 119 I N 1.542 122.136 120.570 0.041 0.000 2.179 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 119 I C 2.328 178.469 176.117 0.040 0.000 1.088 119 I CA 0.939 62.276 61.300 0.062 0.000 1.357 119 I CB -0.242 37.804 38.000 0.076 0.000 1.051 119 I HN 0.120 nan 8.210 nan 0.000 0.409 120 I N 0.596 121.176 120.570 0.015 0.000 2.286 120 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 120 I C 2.651 178.743 176.117 -0.042 0.000 1.115 120 I CA 1.462 62.752 61.300 -0.016 0.000 1.392 120 I CB -1.210 36.772 38.000 -0.030 0.000 1.065 120 I HN 0.317 nan 8.210 nan 0.000 0.418 121 R N 1.068 121.546 120.500 -0.037 0.000 2.081 121 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 121 R C 2.257 178.514 176.300 -0.071 0.000 1.131 121 R CA 1.782 57.851 56.100 -0.052 0.000 0.960 121 R CB -0.174 30.103 30.300 -0.039 0.000 0.856 121 R HN 0.396 nan 8.270 nan 0.000 0.436 122 E N 0.436 120.604 120.200 -0.053 0.000 2.058 122 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 122 E C 1.991 178.463 176.600 -0.214 0.000 0.997 122 E CA 1.632 57.979 56.400 -0.087 0.000 0.801 122 E CB -0.129 29.573 29.700 0.003 0.000 0.746 122 E HN 0.438 nan 8.360 nan 0.000 0.450 123 I N 0.756 121.231 120.570 -0.157 0.000 2.208 123 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 123 I C 2.552 178.531 176.117 -0.230 0.000 1.097 123 I CA 1.219 62.381 61.300 -0.231 0.000 1.363 123 I CB -0.567 37.404 38.000 -0.049 0.000 1.051 123 I HN 0.275 nan 8.210 nan 0.000 0.413 124 G N -0.022 108.684 108.800 -0.157 0.000 2.446 124 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 124 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 124 G C 1.562 176.367 174.900 -0.158 0.000 1.168 124 G CA 0.547 45.563 45.100 -0.141 0.000 0.771 124 G HN 0.406 nan 8.290 nan 0.000 0.551 125 Q N 0.027 119.725 119.800 -0.170 0.000 2.124 125 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 125 Q C 2.455 178.318 176.000 -0.229 0.000 0.977 125 Q CA 1.057 56.756 55.803 -0.173 0.000 0.850 125 Q CB -0.107 28.540 28.738 -0.153 0.000 0.901 125 Q HN 0.424 nan 8.270 nan 0.000 0.429 126 N N 0.295 118.807 118.700 -0.314 0.000 2.270 126 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 126 N C 1.742 177.153 175.510 -0.165 0.000 1.016 126 N CA 0.841 53.698 53.050 -0.321 0.000 0.870 126 N CB 0.090 38.167 38.487 -0.684 0.000 0.979 126 N HN 0.263 nan 8.380 nan 0.000 0.431 127 I N 1.568 122.044 120.570 -0.157 0.000 2.252 127 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 127 I C 2.565 178.626 176.117 -0.093 0.000 1.102 127 I CA 0.993 62.243 61.300 -0.083 0.000 1.385 127 I CB -0.140 37.803 38.000 -0.095 0.000 1.064 127 I HN 0.094 nan 8.210 nan 0.000 0.414 128 K N 1.532 121.855 120.400 -0.127 0.000 2.063 128 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 128 K C 2.208 178.712 176.600 -0.160 0.000 1.048 128 K CA 1.804 58.018 56.287 -0.121 0.000 0.928 128 K CB -0.070 32.358 32.500 -0.120 0.000 0.713 128 K HN 0.156 nan 8.250 nan 0.000 0.442 129 K N -0.577 119.664 120.400 -0.265 0.000 2.001 129 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 129 K C 1.746 178.088 176.600 -0.430 0.000 1.048 129 K CA 1.602 57.626 56.287 -0.438 0.000 0.932 129 K CB -0.098 31.952 32.500 -0.750 0.000 0.715 129 K HN 0.259 nan 8.250 nan 0.000 0.437 130 Y N -0.537 119.733 120.300 -0.050 0.000 2.503 130 Y HA 0.110 4.660 4.550 -0.000 0.000 0.277 130 Y C 0.680 176.569 175.900 -0.019 0.000 1.102 130 Y CA -0.479 57.604 58.100 -0.028 0.000 1.261 130 Y CB 0.644 39.090 38.460 -0.024 0.000 1.096 130 Y HN 0.181 nan 8.280 nan 0.000 0.546 131 C N -1.379 117.981 119.300 0.100 0.000 2.880 131 C HA 0.403 4.863 4.460 -0.000 0.000 0.320 131 C C 0.554 175.558 174.990 0.022 0.000 1.176 131 C CA -1.855 57.202 59.018 0.064 0.000 1.390 131 C CB 1.561 29.343 27.740 0.069 0.000 1.846 131 C HN 0.535 nan 8.230 nan 0.000 0.478 132 K N 0.162 120.582 120.400 0.032 0.000 2.648 132 K HA -0.260 4.060 4.320 -0.000 0.000 0.221 132 K C 0.847 177.499 176.600 0.087 0.000 0.856 132 K CA 1.669 57.991 56.287 0.057 0.000 0.650 132 K CB -0.952 31.587 32.500 0.065 0.000 1.252 132 K HN 0.907 nan 8.250 nan 0.000 0.476 133 T N -0.559 114.032 114.554 0.061 0.000 2.816 133 T HA 0.297 4.647 4.350 -0.000 0.000 0.282 133 T C -0.661 174.054 174.700 0.025 0.000 0.993 133 T CA -0.650 61.493 62.100 0.072 0.000 0.994 133 T CB 0.346 69.236 68.868 0.037 0.000 1.025 133 T HN 0.177 nan 8.240 nan 0.000 0.529 134 F N 3.454 123.260 119.950 -0.240 0.000 2.404 134 F HA 0.572 5.099 4.527 -0.000 0.000 0.354 134 F C -0.559 175.077 175.800 -0.275 0.000 1.122 134 F CA -1.532 56.176 58.000 -0.487 0.000 1.080 134 F CB 0.244 38.441 39.000 -1.338 0.000 1.131 134 F HN 0.365 nan 8.300 nan 0.000 0.471 135 I N 7.701 127.849 120.570 -0.703 0.000 2.331 135 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 135 I C -0.480 175.241 176.117 -0.659 0.000 0.998 135 I CA -0.413 60.580 61.300 -0.513 0.000 1.267 135 I CB 1.220 39.021 38.000 -0.332 0.000 1.386 135 I HN 0.429 nan 8.210 nan 0.000 0.476 136 I N 7.007 127.335 120.570 -0.403 0.000 2.382 136 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 136 I C -0.306 175.707 176.117 -0.173 0.000 1.007 136 I CA -0.679 60.449 61.300 -0.287 0.000 1.142 136 I CB 1.639 39.554 38.000 -0.141 0.000 1.289 136 I HN 0.229 nan 8.210 nan 0.000 0.453 137 V N 7.217 127.026 119.914 -0.175 0.000 2.607 137 V HA 0.228 4.348 4.120 -0.000 0.000 0.289 137 V C 0.693 176.738 176.094 -0.082 0.000 1.053 137 V CA -0.098 62.125 62.300 -0.128 0.000 0.996 137 V CB 1.993 33.716 31.823 -0.167 0.000 0.995 137 V HN 0.601 nan 8.190 nan 0.000 0.476 138 V N 1.481 121.367 119.914 -0.047 0.000 3.251 138 V HA 0.039 4.159 4.120 -0.000 0.000 0.239 138 V C 0.987 177.083 176.094 0.003 0.000 1.332 138 V CA 0.392 62.679 62.300 -0.023 0.000 1.224 138 V CB 0.530 32.352 31.823 -0.002 0.000 1.004 138 V HN 0.935 nan 8.190 nan 0.000 0.464 139 T N 3.074 117.632 114.554 0.006 0.000 2.867 139 T HA -0.033 4.317 4.350 -0.000 0.000 0.290 139 T C 0.203 174.926 174.700 0.037 0.000 1.025 139 T CA 0.682 62.799 62.100 0.027 0.000 1.146 139 T CB -0.155 68.724 68.868 0.017 0.000 1.024 139 T HN 0.234 nan 8.240 nan 0.000 0.519 140 N N 3.887 122.629 118.700 0.069 0.000 2.493 140 N HA 0.283 5.023 4.740 -0.000 0.000 0.275 140 N C -2.387 173.147 175.510 0.040 0.000 1.186 140 N CA -1.816 51.278 53.050 0.074 0.000 0.978 140 N CB 0.912 39.464 38.487 0.108 0.000 1.184 140 N HN 0.351 nan 8.380 nan 0.000 0.487 141 P HA 0.047 nan 4.420 nan 0.000 0.281 141 P C 1.058 178.374 177.300 0.027 0.000 1.286 141 P CA -0.298 62.809 63.100 0.011 0.000 0.772 141 P CB 0.898 32.581 31.700 -0.028 0.000 0.862 142 L N 4.843 126.108 121.223 0.070 0.000 1.965 142 L HA -0.263 4.077 4.340 -0.000 0.000 0.226 142 L C 1.911 178.783 176.870 0.003 0.000 1.083 142 L CA 2.225 57.089 54.840 0.039 0.000 0.790 142 L CB -0.885 41.211 42.059 0.061 0.000 0.898 142 L HN 0.330 nan 8.230 nan 0.000 0.439 143 D N -1.234 119.186 120.400 0.035 0.000 2.182 143 D HA -0.245 4.395 4.640 -0.000 0.000 0.201 143 D C 2.235 178.544 176.300 0.015 0.000 0.986 143 D CA 1.654 55.679 54.000 0.041 0.000 0.847 143 D CB -0.395 40.448 40.800 0.071 0.000 0.942 143 D HN 0.599 nan 8.370 nan 0.000 0.467 144 C N 1.009 120.309 119.300 -0.001 0.000 2.453 144 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 144 C C 2.714 177.677 174.990 -0.046 0.000 1.262 144 C CA 0.317 59.329 59.018 -0.011 0.000 1.718 144 C CB -0.777 26.954 27.740 -0.014 0.000 2.031 144 C HN 0.226 nan 8.230 nan 0.000 0.480 145 M N 0.772 120.339 119.600 -0.056 0.000 2.213 145 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 145 M C 2.043 178.241 176.300 -0.169 0.000 1.062 145 M CA 1.303 56.553 55.300 -0.082 0.000 1.105 145 M CB -1.385 31.182 32.600 -0.055 0.000 1.385 145 M HN 0.335 nan 8.290 nan 0.000 0.417 146 V N 0.212 119.976 119.914 -0.250 0.000 2.358 146 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 146 V C 2.447 178.145 176.094 -0.661 0.000 1.047 146 V CA 1.870 63.852 62.300 -0.530 0.000 1.035 146 V CB -0.877 30.497 31.823 -0.749 0.000 0.658 146 V HN 0.421 nan 8.190 nan 0.000 0.452 147 K N 0.358 120.535 120.400 -0.371 0.000 2.026 147 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 147 K C 2.002 178.564 176.600 -0.063 0.000 1.048 147 K CA 1.706 57.949 56.287 -0.073 0.000 0.929 147 K CB -0.410 32.161 32.500 0.118 0.000 0.713 147 K HN 0.258 nan 8.250 nan 0.000 0.439 148 V N 1.086 120.951 119.914 -0.081 0.000 2.287 148 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 148 V C 2.424 178.467 176.094 -0.084 0.000 1.053 148 V CA 2.146 64.410 62.300 -0.061 0.000 1.027 148 V CB -0.497 31.293 31.823 -0.056 0.000 0.646 148 V HN 0.497 nan 8.190 nan 0.000 0.447 149 M N -0.291 119.225 119.600 -0.139 0.000 2.117 149 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 149 M C 2.143 178.364 176.300 -0.132 0.000 1.065 149 M CA 2.056 57.266 55.300 -0.150 0.000 1.114 149 M CB -0.992 31.487 32.600 -0.201 0.000 1.361 149 M HN 0.456 nan 8.290 nan 0.000 0.408 150 C N 0.600 119.815 119.300 -0.142 0.000 2.436 150 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 150 C C 2.392 177.392 174.990 0.017 0.000 1.241 150 C CA 1.689 60.696 59.018 -0.017 0.000 1.721 150 C CB -1.158 26.701 27.740 0.198 0.000 2.043 150 C HN 0.672 nan 8.230 nan 0.000 0.472 151 E N 0.546 120.765 120.200 0.031 0.000 2.058 151 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 151 E C 2.403 178.994 176.600 -0.015 0.000 0.997 151 E CA 1.562 57.976 56.400 0.023 0.000 0.801 151 E CB -0.352 29.364 29.700 0.027 0.000 0.746 151 E HN 0.764 nan 8.360 nan 0.000 0.450 152 A N 1.312 124.109 122.820 -0.039 0.000 1.930 152 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 152 A C 2.321 179.861 177.584 -0.073 0.000 1.175 152 A CA 1.813 53.815 52.037 -0.059 0.000 0.627 152 A CB -0.408 18.548 19.000 -0.072 0.000 0.815 152 A HN 0.322 nan 8.150 nan 0.000 0.443 153 S N -1.929 113.725 115.700 -0.076 0.000 2.446 153 S HA 0.323 4.793 4.470 -0.000 0.000 0.225 153 S C 1.634 176.195 174.600 -0.066 0.000 1.016 153 S CA 1.205 59.354 58.200 -0.084 0.000 0.943 153 S CB -0.531 62.612 63.200 -0.095 0.000 0.786 153 S HN 1.900 nan 8.310 nan 0.000 0.508 154 G N 1.363 110.134 108.800 -0.048 0.000 2.166 154 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 154 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 154 G C 0.310 175.185 174.900 -0.042 0.000 0.986 154 G CA 0.484 45.560 45.100 -0.039 0.000 0.683 154 G HN 1.574 nan 8.290 nan 0.000 0.527 155 V N -2.423 117.464 119.914 -0.045 0.000 3.319 155 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 155 V C -1.028 175.039 176.094 -0.045 0.000 1.094 155 V CA -1.808 60.468 62.300 -0.041 0.000 1.106 155 V CB 0.178 31.973 31.823 -0.048 0.000 1.099 155 V HN 0.097 nan 8.190 nan 0.000 0.476 156 P HA 0.137 nan 4.420 nan 0.000 0.266 156 P C 1.140 178.396 177.300 -0.074 0.000 1.195 156 P CA 0.649 63.717 63.100 -0.053 0.000 0.768 156 P CB 0.475 32.167 31.700 -0.013 0.000 0.838 157 T N -1.335 113.111 114.554 -0.180 0.000 2.897 157 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 157 T C 1.157 175.819 174.700 -0.063 0.000 1.084 157 T CA 1.380 63.310 62.100 -0.283 0.000 1.123 157 T CB -0.781 67.641 68.868 -0.744 0.000 0.865 157 T HN 0.496 nan 8.240 nan 0.000 0.496 158 N N 0.323 119.021 118.700 -0.003 0.000 2.398 158 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 158 N C 1.051 176.677 175.510 0.194 0.000 1.122 158 N CA 0.148 53.256 53.050 0.097 0.000 0.866 158 N CB -0.133 38.401 38.487 0.079 0.000 0.970 158 N HN 0.357 nan 8.380 nan 0.000 0.462 159 M N 0.760 120.441 119.600 0.135 0.000 2.475 159 M HA 0.396 4.876 4.480 -0.000 0.000 0.283 159 M C 0.006 176.220 176.300 -0.144 0.000 1.165 159 M CA -0.226 55.173 55.300 0.166 0.000 0.976 159 M CB -0.059 32.603 32.600 0.103 0.000 1.428 159 M HN 0.144 nan 8.290 nan 0.000 0.495 160 I N 0.673 121.172 120.570 -0.119 0.000 2.722 160 I HA 0.625 4.795 4.170 -0.000 0.000 0.295 160 I C -1.272 174.795 176.117 -0.084 0.000 1.161 160 I CA -0.453 60.695 61.300 -0.254 0.000 1.032 160 I CB 1.951 39.879 38.000 -0.121 0.000 1.244 160 I HN 0.366 nan 8.210 nan 0.000 0.421 161 C N 3.413 122.578 119.300 -0.225 0.000 3.295 161 C HA 0.969 5.429 4.460 -0.000 0.000 0.341 161 C C -0.236 174.681 174.990 -0.121 0.000 1.418 161 C CA -0.223 58.782 59.018 -0.021 0.000 1.240 161 C CB 0.881 28.662 27.740 0.068 0.000 1.562 161 C HN 1.104 nan 8.230 nan 0.000 0.457 162 G N 1.144 109.925 108.800 -0.031 0.000 2.513 162 G HA2 0.612 4.572 3.960 -0.000 0.000 0.317 162 G HA3 0.612 4.572 3.960 -0.000 0.000 0.317 162 G C -0.795 174.089 174.900 -0.026 0.000 1.277 162 G CA -0.428 44.632 45.100 -0.066 0.000 0.955 162 G HN 1.019 nan 8.290 nan 0.000 0.484 163 M N 2.634 122.207 119.600 -0.045 0.000 2.146 163 M HA 0.609 5.089 4.480 -0.000 0.000 0.357 163 M C 0.265 176.500 176.300 -0.108 0.000 1.261 163 M CA -0.256 55.020 55.300 -0.039 0.000 1.106 163 M CB 0.817 33.404 32.600 -0.022 0.000 1.612 163 M HN 0.772 nan 8.290 nan 0.000 0.470 164 A N 3.925 126.671 122.820 -0.123 0.000 1.547 164 A HA 0.062 4.382 4.320 -0.000 0.000 0.206 164 A C 1.466 178.968 177.584 -0.137 0.000 1.773 164 A CA 0.226 52.083 52.037 -0.299 0.000 1.530 164 A CB -0.629 18.128 19.000 -0.405 0.000 1.435 164 A HN 0.752 nan 8.150 nan 0.000 0.420 165 C N 0.943 120.232 119.300 -0.018 0.000 2.419 165 C HA -0.026 4.434 4.460 -0.000 0.000 0.283 165 C C 2.583 177.602 174.990 0.049 0.000 1.373 165 C CA 1.665 60.713 59.018 0.049 0.000 1.781 165 C CB -1.352 26.436 27.740 0.080 0.000 1.886 165 C HN 0.682 nan 8.230 nan 0.000 0.520 166 M N -0.000 119.617 119.600 0.029 0.000 2.200 166 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 166 M C 2.038 178.354 176.300 0.027 0.000 1.066 166 M CA 1.496 56.817 55.300 0.035 0.000 1.127 166 M CB -0.180 32.440 32.600 0.033 0.000 1.379 166 M HN 0.384 nan 8.290 nan 0.000 0.420 167 L N 0.721 121.950 121.223 0.009 0.000 2.027 167 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 167 L C 1.694 178.587 176.870 0.037 0.000 1.074 167 L CA 2.034 56.881 54.840 0.012 0.000 0.745 167 L CB -0.891 41.164 42.059 -0.007 0.000 0.898 167 L HN 0.254 nan 8.230 nan 0.000 0.433 168 D N -0.633 119.808 120.400 0.069 0.000 2.144 168 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 168 D C 2.196 178.556 176.300 0.100 0.000 0.984 168 D CA 1.595 55.657 54.000 0.102 0.000 0.834 168 D CB -0.056 40.831 40.800 0.146 0.000 0.955 168 D HN 0.386 nan 8.370 nan 0.000 0.465 169 S N 0.181 115.951 115.700 0.116 0.000 2.402 169 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 169 S C 2.089 176.749 174.600 0.100 0.000 1.021 169 S CA 0.979 59.285 58.200 0.177 0.000 0.974 169 S CB -0.340 62.940 63.200 0.132 0.000 0.800 169 S HN 0.394 nan 8.310 nan 0.000 0.484 170 G N 1.817 110.633 108.800 0.028 0.000 2.418 170 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 170 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 170 G C 1.494 176.322 174.900 -0.120 0.000 1.158 170 G CA 0.406 45.485 45.100 -0.035 0.000 0.771 170 G HN 0.388 nan 8.290 nan 0.000 0.545 171 R N -0.916 119.498 120.500 -0.144 0.000 2.070 171 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 171 R C 2.295 178.294 176.300 -0.503 0.000 1.137 171 R CA 1.251 57.106 56.100 -0.408 0.000 0.945 171 R CB -0.615 29.542 30.300 -0.238 0.000 0.845 171 R HN 0.312 nan 8.270 nan 0.000 0.430 172 F N 2.012 121.797 119.950 -0.276 0.000 2.065 172 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 172 F C 2.087 177.816 175.800 -0.119 0.000 1.112 172 F CA 1.652 59.588 58.000 -0.106 0.000 1.212 172 F CB -0.398 38.593 39.000 -0.014 0.000 0.975 172 F HN -0.112 nan 8.300 nan 0.000 0.476 173 R N -0.604 119.852 120.500 -0.073 0.000 2.096 173 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 173 R C 2.286 178.500 176.300 -0.145 0.000 1.127 173 R CA 1.406 57.406 56.100 -0.167 0.000 0.968 173 R CB -0.387 29.838 30.300 -0.124 0.000 0.861 173 R HN 0.085 nan 8.270 nan 0.000 0.440 174 R N 0.232 120.609 120.500 -0.205 0.000 2.081 174 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 174 R C 1.694 177.963 176.300 -0.052 0.000 1.131 174 R CA 1.643 57.634 56.100 -0.182 0.000 0.960 174 R CB -0.543 29.585 30.300 -0.285 0.000 0.856 174 R HN 0.217 nan 8.270 nan 0.000 0.436 175 Y N -0.573 119.738 120.300 0.019 0.000 2.200 175 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 175 Y C 2.348 178.264 175.900 0.027 0.000 1.137 175 Y CA 0.783 58.911 58.100 0.046 0.000 1.163 175 Y CB -0.920 37.596 38.460 0.093 0.000 0.988 175 Y HN -0.130 nan 8.280 nan 0.000 0.518 176 V N -0.082 119.902 119.914 0.116 0.000 2.358 176 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 176 V C 2.575 178.644 176.094 -0.041 0.000 1.047 176 V CA 1.530 63.826 62.300 -0.006 0.000 1.035 176 V CB -1.387 30.339 31.823 -0.161 0.000 0.658 176 V HN 0.420 nan 8.190 nan 0.000 0.452 177 A N 0.025 122.816 122.820 -0.049 0.000 1.908 177 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 177 A C 1.999 179.578 177.584 -0.009 0.000 1.181 177 A CA 2.193 54.199 52.037 -0.051 0.000 0.627 177 A CB -0.650 18.319 19.000 -0.051 0.000 0.818 177 A HN 0.534 nan 8.150 nan 0.000 0.445 178 D N -0.078 120.344 120.400 0.036 0.000 2.117 178 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 178 D C 2.240 178.568 176.300 0.047 0.000 0.987 178 D CA 1.527 55.560 54.000 0.055 0.000 0.829 178 D CB -0.469 40.393 40.800 0.104 0.000 0.961 178 D HN 0.421 nan 8.370 nan 0.000 0.460 179 A N 0.360 123.211 122.820 0.052 0.000 1.933 179 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 179 A C 2.240 179.838 177.584 0.023 0.000 1.175 179 A CA 0.918 52.980 52.037 0.042 0.000 0.628 179 A CB -0.531 18.498 19.000 0.050 0.000 0.814 179 A HN 0.239 nan 8.150 nan 0.000 0.444 180 L N -1.244 119.974 121.223 -0.008 0.000 2.529 180 L HA 0.084 4.424 4.340 -0.000 0.000 0.223 180 L C 0.510 177.384 176.870 0.006 0.000 1.113 180 L CA 0.406 55.234 54.840 -0.019 0.000 0.861 180 L CB -0.015 41.968 42.059 -0.126 0.000 1.012 180 L HN 0.291 nan 8.230 nan 0.000 0.461 181 S N 0.205 115.909 115.700 0.006 0.000 3.783 181 S HA -0.103 4.367 4.470 -0.000 0.000 0.360 181 S C -0.105 174.498 174.600 0.005 0.000 1.006 181 S CA 0.610 58.818 58.200 0.012 0.000 1.115 181 S CB -1.715 61.500 63.200 0.025 0.000 0.893 181 S HN 0.377 nan 8.310 nan 0.000 0.475 182 V N -2.221 117.684 119.914 -0.016 0.000 3.141 182 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 182 V C 0.438 176.515 176.094 -0.028 0.000 1.157 182 V CA -0.553 61.734 62.300 -0.021 0.000 1.041 182 V CB 1.906 33.703 31.823 -0.043 0.000 1.071 182 V HN 0.432 nan 8.190 nan 0.000 0.441 183 S N 1.951 117.636 115.700 -0.025 0.000 2.564 183 S HA 0.373 4.843 4.470 -0.000 0.000 0.278 183 S C -1.058 173.516 174.600 -0.044 0.000 1.333 183 S CA -0.480 57.703 58.200 -0.028 0.000 1.048 183 S CB 0.966 64.154 63.200 -0.021 0.000 0.900 183 S HN 0.846 nan 8.310 nan 0.000 0.505 184 P HA -0.071 nan 4.420 nan 0.000 0.226 184 P C 1.247 178.513 177.300 -0.056 0.000 1.153 184 P CA 0.488 63.551 63.100 -0.062 0.000 0.777 184 P CB 0.050 31.712 31.700 -0.063 0.000 0.794 185 R N 1.671 122.146 120.500 -0.041 0.000 2.105 185 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 185 R C 1.162 177.440 176.300 -0.037 0.000 1.135 185 R CA 1.815 57.895 56.100 -0.033 0.000 0.967 185 R CB -1.430 28.857 30.300 -0.023 0.000 0.861 185 R HN 0.040 nan 8.270 nan 0.000 0.442 186 D N -0.147 120.227 120.400 -0.043 0.000 2.358 186 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 186 D C -0.676 175.577 176.300 -0.079 0.000 1.123 186 D CA 0.111 54.083 54.000 -0.047 0.000 0.833 186 D CB 0.593 41.374 40.800 -0.033 0.000 0.946 186 D HN -0.011 nan 8.370 nan 0.000 0.505 187 V N 1.350 121.206 119.914 -0.095 0.000 2.409 187 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 187 V C -0.267 175.755 176.094 -0.120 0.000 1.020 187 V CA -0.739 61.478 62.300 -0.138 0.000 0.848 187 V CB 1.945 33.665 31.823 -0.172 0.000 0.990 187 V HN -0.145 nan 8.190 nan 0.000 0.430 188 Q N 3.504 123.236 119.800 -0.114 0.000 2.372 188 Q HA 0.773 5.113 4.340 -0.000 0.000 0.259 188 Q C -0.310 175.613 176.000 -0.129 0.000 0.993 188 Q CA 0.114 55.868 55.803 -0.082 0.000 0.854 188 Q CB 1.867 30.585 28.738 -0.034 0.000 1.231 188 Q HN 0.948 nan 8.270 nan 0.000 0.462 189 A N 2.145 124.871 122.820 -0.157 0.000 2.422 189 A HA 0.858 5.178 4.320 -0.000 0.000 0.302 189 A C -0.754 176.850 177.584 0.034 0.000 1.041 189 A CA -0.612 51.261 52.037 -0.274 0.000 0.708 189 A CB 1.605 20.082 19.000 -0.872 0.000 1.257 189 A HN 0.502 nan 8.150 nan 0.000 0.414 190 T N 1.278 115.966 114.554 0.224 0.000 2.861 190 T HA 0.579 4.929 4.350 -0.000 0.000 0.287 190 T C -0.816 174.089 174.700 0.343 0.000 1.003 190 T CA -0.361 61.888 62.100 0.247 0.000 0.977 190 T CB 1.543 70.474 68.868 0.103 0.000 0.996 190 T HN 0.544 nan 8.240 nan 0.000 0.448 191 V N 4.915 124.964 119.914 0.225 0.000 2.417 191 V HA 0.628 4.748 4.120 -0.000 0.000 0.291 191 V C 0.046 176.209 176.094 0.115 0.000 1.024 191 V CA -0.770 61.604 62.300 0.124 0.000 0.861 191 V CB 1.036 32.904 31.823 0.075 0.000 0.985 191 V HN 0.804 nan 8.190 nan 0.000 0.436 192 I N 1.731 122.372 120.570 0.118 0.000 3.170 192 I HA 1.093 5.263 4.170 -0.000 0.000 0.312 192 I C 0.477 176.722 176.117 0.213 0.000 1.085 192 I CA -0.421 60.973 61.300 0.157 0.000 0.999 192 I CB 2.161 40.238 38.000 0.128 0.000 1.233 192 I HN 0.893 nan 8.210 nan 0.000 0.467 193 G N 1.663 110.633 108.800 0.283 0.000 2.472 193 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.205 193 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.205 193 G C -0.508 174.422 174.900 0.050 0.000 1.270 193 G CA -0.345 44.837 45.100 0.136 0.000 0.974 193 G HN 0.852 nan 8.290 nan 0.000 0.542 194 T N 0.507 115.041 114.554 -0.032 0.000 2.817 194 T HA 0.462 4.812 4.350 -0.000 0.000 0.293 194 T C 0.203 174.938 174.700 0.058 0.000 0.964 194 T CA 0.212 62.314 62.100 0.002 0.000 1.085 194 T CB 1.129 69.960 68.868 -0.062 0.000 0.921 194 T HN 0.830 nan 8.240 nan 0.000 0.502 195 H N 2.016 121.085 119.070 -0.002 0.000 3.291 195 H HA 0.491 5.047 4.556 0.000 0.000 0.256 195 H C 0.491 175.814 175.328 -0.008 0.000 1.315 195 H CA 0.717 56.771 56.048 0.010 0.000 1.521 195 H CB -0.714 29.065 29.762 0.028 0.000 1.621 195 H HN 0.851 nan 8.280 nan 0.000 0.498 196 G N 2.831 111.508 108.800 -0.204 0.000 2.428 196 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.305 196 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.305 196 G C -0.197 174.618 174.900 -0.140 0.000 1.260 196 G CA -0.413 44.553 45.100 -0.222 0.000 0.853 196 G HN 0.349 nan 8.290 nan 0.000 0.480 197 D N -0.615 119.718 120.400 -0.113 0.000 2.309 197 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 197 D C 1.699 177.965 176.300 -0.057 0.000 0.968 197 D CA 0.846 54.806 54.000 -0.066 0.000 0.882 197 D CB -0.020 40.746 40.800 -0.057 0.000 0.918 197 D HN 0.233 nan 8.370 nan 0.000 0.503 198 C N 1.273 120.532 119.300 -0.069 0.000 2.693 198 C HA 0.254 4.713 4.460 -0.000 0.000 0.286 198 C C 1.164 176.122 174.990 -0.053 0.000 1.277 198 C CA -0.764 58.217 59.018 -0.063 0.000 1.705 198 C CB -1.850 25.842 27.740 -0.080 0.000 1.879 198 C HN 0.316 nan 8.230 nan 0.000 0.607 199 M N -0.128 119.448 119.600 -0.039 0.000 2.240 199 M HA 0.317 4.797 4.480 -0.000 0.000 0.317 199 M C -0.670 175.627 176.300 -0.005 0.000 1.087 199 M CA 1.079 56.375 55.300 -0.007 0.000 1.176 199 M CB 0.298 32.906 32.600 0.013 0.000 1.439 199 M HN -0.097 nan 8.290 nan 0.000 0.452 200 V N 2.884 122.817 119.914 0.031 0.000 2.304 200 V HA 0.401 4.521 4.120 -0.000 0.000 0.278 200 V C -2.383 173.709 176.094 -0.003 0.000 1.018 200 V CA -1.562 60.760 62.300 0.036 0.000 0.814 200 V CB 0.664 32.562 31.823 0.125 0.000 1.021 200 V HN 0.732 nan 8.190 nan 0.000 0.440 201 P HA 0.311 nan 4.420 nan 0.000 0.282 201 P C -0.292 177.028 177.300 0.034 0.000 1.274 201 P CA -0.150 62.754 63.100 -0.326 0.000 0.770 201 P CB 0.661 31.791 31.700 -0.950 0.000 0.867 202 L N 4.293 125.705 121.223 0.316 0.000 2.387 202 L HA 0.075 4.415 4.340 -0.000 0.000 0.267 202 L C 1.586 178.731 176.870 0.459 0.000 1.197 202 L CA -0.378 54.685 54.840 0.371 0.000 1.070 202 L CB -0.010 42.278 42.059 0.380 0.000 1.349 202 L HN 0.245 nan 8.230 nan 0.000 0.422 203 V N 1.627 121.774 119.914 0.389 0.000 2.332 203 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 203 V C 2.583 178.782 176.094 0.175 0.000 1.055 203 V CA 1.968 64.469 62.300 0.336 0.000 1.038 203 V CB -0.609 31.357 31.823 0.239 0.000 0.651 203 V HN 0.809 nan 8.190 nan 0.000 0.450 204 R N -1.184 119.385 120.500 0.115 0.000 2.193 204 R HA -0.161 4.179 4.340 -0.000 0.000 0.229 204 R C 1.774 178.003 176.300 -0.119 0.000 1.110 204 R CA 1.510 57.588 56.100 -0.037 0.000 0.988 204 R CB -0.129 30.090 30.300 -0.135 0.000 0.871 204 R HN 0.570 nan 8.270 nan 0.000 0.458 205 Y N -0.040 120.302 120.300 0.070 0.000 2.468 205 Y HA 0.242 4.792 4.550 -0.000 0.000 0.268 205 Y C 0.186 176.089 175.900 0.005 0.000 1.177 205 Y CA -0.325 57.802 58.100 0.045 0.000 1.265 205 Y CB 0.314 38.810 38.460 0.059 0.000 1.103 205 Y HN -0.063 nan 8.280 nan 0.000 0.522 206 I N 1.499 122.120 120.570 0.084 0.000 2.556 206 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 206 I C 0.543 176.637 176.117 -0.039 0.000 1.114 206 I CA 0.323 61.590 61.300 -0.055 0.000 1.418 206 I CB 0.527 38.436 38.000 -0.152 0.000 1.394 206 I HN 0.111 nan 8.210 nan 0.000 0.552 207 T N 2.157 116.674 114.554 -0.061 0.000 2.906 207 T HA 0.552 4.902 4.350 -0.000 0.000 0.295 207 T C 0.180 174.817 174.700 -0.105 0.000 1.075 207 T CA -0.748 61.329 62.100 -0.038 0.000 1.005 207 T CB 2.222 71.102 68.868 0.020 0.000 1.136 207 T HN 0.192 nan 8.240 nan 0.000 0.498 208 V N 0.351 120.206 119.914 -0.098 0.000 3.219 208 V HA 0.241 4.361 4.120 -0.000 0.000 0.240 208 V C -1.231 174.861 176.094 -0.004 0.000 1.222 208 V CA -0.174 62.036 62.300 -0.149 0.000 1.181 208 V CB -1.131 30.445 31.823 -0.411 0.000 0.941 208 V HN 0.714 nan 8.190 nan 0.000 0.471 209 P HA 0.080 nan 4.420 nan 0.000 0.313 209 P C 0.635 178.070 177.300 0.225 0.000 1.332 209 P CA 0.129 63.303 63.100 0.124 0.000 0.777 209 P CB 0.061 31.804 31.700 0.071 0.000 1.599 210 Q N -2.378 117.501 119.800 0.131 0.000 1.935 210 Q HA -0.351 3.989 4.340 -0.000 0.000 0.165 210 Q C 1.648 177.697 176.000 0.082 0.000 2.746 210 Q CA 2.608 58.463 55.803 0.086 0.000 0.661 210 Q CB -1.862 26.900 28.738 0.040 0.000 0.658 210 Q HN 0.305 nan 8.270 nan 0.000 0.551 211 K N -0.027 120.411 120.400 0.064 0.000 2.147 211 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 211 K C 1.417 177.948 176.600 -0.114 0.000 1.049 211 K CA 1.606 57.858 56.287 -0.058 0.000 0.936 211 K CB -0.402 32.008 32.500 -0.149 0.000 0.722 211 K HN 0.348 nan 8.250 nan 0.000 0.446 212 F N 0.142 120.092 119.950 -0.001 0.000 2.259 212 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 212 F C 1.822 177.626 175.800 0.005 0.000 1.088 212 F CA 0.829 58.830 58.000 0.002 0.000 1.358 212 F CB -0.196 38.804 39.000 0.001 0.000 1.040 212 F HN -0.055 nan 8.300 nan 0.000 0.505 213 I N 0.012 120.688 120.570 0.176 0.000 2.202 213 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 213 I C 2.216 178.367 176.117 0.056 0.000 1.091 213 I CA 1.400 62.762 61.300 0.103 0.000 1.368 213 I CB -0.491 37.557 38.000 0.081 0.000 1.058 213 I HN 0.029 nan 8.210 nan 0.000 0.410 214 K N 0.507 120.925 120.400 0.029 0.000 2.147 214 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 214 K C 1.214 177.807 176.600 -0.012 0.000 1.049 214 K CA 1.291 57.579 56.287 0.002 0.000 0.936 214 K CB -0.177 32.313 32.500 -0.016 0.000 0.722 214 K HN 0.277 nan 8.250 nan 0.000 0.446 215 D N -0.032 120.351 120.400 -0.028 0.000 2.349 215 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 215 D C 0.847 177.149 176.300 0.003 0.000 1.029 215 D CA 0.700 54.677 54.000 -0.040 0.000 0.879 215 D CB 0.182 40.918 40.800 -0.108 0.000 0.906 215 D HN 0.326 nan 8.370 nan 0.000 0.528 219 V N 1.136 121.113 119.914 0.104 0.000 3.087 219 V HA 0.813 4.933 4.120 -0.000 0.000 0.306 219 V C -0.514 175.624 176.094 0.072 0.000 1.187 219 V CA 0.534 62.881 62.300 0.078 0.000 0.999 219 V CB 2.443 34.308 31.823 0.070 0.000 1.049 219 V HN 0.619 nan 8.190 nan 0.000 0.431 220 T N 0.900 115.489 114.554 0.058 0.000 2.944 220 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 220 T C 0.769 175.502 174.700 0.055 0.000 1.010 220 T CA -0.151 61.980 62.100 0.052 0.000 1.025 220 T CB 1.602 70.495 68.868 0.040 0.000 1.079 220 T HN 0.745 nan 8.240 nan 0.000 0.516 221 E N 0.358 120.588 120.200 0.050 0.000 2.077 221 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 221 E C 1.994 178.626 176.600 0.053 0.000 0.989 221 E CA 0.975 57.407 56.400 0.052 0.000 0.800 221 E CB -0.093 29.633 29.700 0.043 0.000 0.746 221 E HN 0.725 nan 8.360 nan 0.000 0.452 222 K N 1.176 121.601 120.400 0.042 0.000 2.063 222 K HA -0.155 4.164 4.320 -0.000 0.000 0.208 222 K C 1.108 177.735 176.600 0.046 0.000 1.048 222 K CA 0.925 57.235 56.287 0.038 0.000 0.928 222 K CB 0.102 32.619 32.500 0.028 0.000 0.713 222 K HN 0.062 nan 8.250 nan 0.000 0.442 226 E N 1.654 121.916 120.200 0.103 0.000 2.072 226 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 226 E C 1.662 178.307 176.600 0.075 0.000 0.985 226 E CA 1.864 58.315 56.400 0.085 0.000 0.801 226 E CB 0.137 29.872 29.700 0.059 0.000 0.750 226 E HN 0.454 nan 8.360 nan 0.000 0.452 227 E N -0.320 119.919 120.200 0.065 0.000 2.150 227 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 227 E C 2.173 178.822 176.600 0.082 0.000 0.985 227 E CA 0.916 57.343 56.400 0.046 0.000 0.814 227 E CB -0.119 29.592 29.700 0.018 0.000 0.752 227 E HN 0.324 nan 8.360 nan 0.000 0.466 228 I N 1.096 121.749 120.570 0.139 0.000 2.252 228 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 228 I C 2.499 178.758 176.117 0.237 0.000 1.102 228 I CA 0.819 62.258 61.300 0.232 0.000 1.385 228 I CB -0.203 37.990 38.000 0.322 0.000 1.064 228 I HN 0.088 nan 8.210 nan 0.000 0.414 229 A N 0.292 123.207 122.820 0.158 0.000 1.902 229 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 229 A C 2.228 179.796 177.584 -0.026 0.000 1.181 229 A CA 1.530 53.539 52.037 -0.046 0.000 0.623 229 A CB -0.402 18.578 19.000 -0.033 0.000 0.818 229 A HN 0.335 nan 8.150 nan 0.000 0.443 230 E N -0.844 119.379 120.200 0.038 0.000 2.072 230 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 230 E C 1.843 178.501 176.600 0.097 0.000 0.985 230 E CA 1.343 57.767 56.400 0.040 0.000 0.801 230 E CB -0.635 29.081 29.700 0.027 0.000 0.750 230 E HN 0.918 nan 8.360 nan 0.000 0.452 231 H N 0.292 119.352 119.070 -0.016 0.000 2.319 231 H HA -0.113 4.444 4.556 0.000 0.000 0.299 231 H C 1.820 177.213 175.328 0.108 0.000 1.092 231 H CA 1.745 57.769 56.048 -0.039 0.000 1.302 231 H CB 0.400 30.006 29.762 -0.259 0.000 1.373 231 H HN 0.058 nan 8.280 nan 0.000 0.497 232 T N 0.860 115.554 114.554 0.233 0.000 2.635 232 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 232 T C 1.849 176.596 174.700 0.080 0.000 1.040 232 T CA 1.875 64.065 62.100 0.150 0.000 1.156 232 T CB -0.148 68.676 68.868 -0.073 0.000 0.863 232 T HN 0.426 nan 8.240 nan 0.000 0.430 233 K N 0.886 121.306 120.400 0.034 0.000 2.063 233 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 233 K C 2.089 178.728 176.600 0.064 0.000 1.048 233 K CA 1.471 57.772 56.287 0.022 0.000 0.928 233 K CB -0.330 32.169 32.500 -0.002 0.000 0.713 233 K HN 0.431 nan 8.250 nan 0.000 0.442 234 V N -2.050 117.929 119.914 0.109 0.000 3.421 234 V HA 0.160 4.280 4.120 -0.000 0.000 0.316 234 V C 1.299 177.498 176.094 0.174 0.000 1.347 234 V CA 0.183 62.563 62.300 0.133 0.000 1.183 234 V CB 0.576 32.464 31.823 0.108 0.000 1.092 234 V HN 0.025 nan 8.190 nan 0.000 0.433 235 S N 1.962 117.772 115.700 0.183 0.000 2.383 235 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 235 S C 2.048 176.724 174.600 0.128 0.000 1.026 235 S CA 1.704 60.013 58.200 0.181 0.000 0.981 235 S CB -0.441 62.856 63.200 0.161 0.000 0.818 235 S HN 0.816 nan 8.310 nan 0.000 0.472 236 G N 1.323 110.207 108.800 0.140 0.000 2.421 236 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 236 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 236 G C 1.429 176.289 174.900 -0.067 0.000 1.171 236 G CA 0.957 46.123 45.100 0.110 0.000 0.775 236 G HN 0.559 nan 8.290 nan 0.000 0.543 237 G N 0.198 109.052 108.800 0.090 0.000 2.422 237 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 237 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 237 G C 1.499 176.363 174.900 -0.059 0.000 1.140 237 G CA 1.112 46.207 45.100 -0.008 0.000 0.775 237 G HN 0.543 nan 8.290 nan 0.000 0.545 238 E N 0.120 120.334 120.200 0.024 0.000 2.058 238 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 238 E C 2.405 178.991 176.600 -0.022 0.000 0.997 238 E CA 0.911 57.328 56.400 0.029 0.000 0.801 238 E CB -0.206 29.561 29.700 0.111 0.000 0.746 238 E HN 0.496 nan 8.360 nan 0.000 0.450 239 I N 0.299 120.845 120.570 -0.039 0.000 2.252 239 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 239 I C 2.412 178.440 176.117 -0.147 0.000 1.102 239 I CA 0.544 61.805 61.300 -0.065 0.000 1.385 239 I CB -0.087 37.885 38.000 -0.047 0.000 1.064 239 I HN 0.076 nan 8.210 nan 0.000 0.414 240 V N 0.576 120.312 119.914 -0.297 0.000 2.287 240 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 240 V C 1.450 177.401 176.094 -0.238 0.000 1.053 240 V CA 1.536 63.585 62.300 -0.417 0.000 1.027 240 V CB -0.676 30.602 31.823 -0.908 0.000 0.646 240 V HN 0.343 nan 8.190 nan 0.000 0.447 241 R N 0.358 120.757 120.500 -0.168 0.000 3.955 241 R HA 0.093 4.433 4.340 -0.000 0.000 0.170 241 R C 1.150 177.414 176.300 -0.059 0.000 1.821 241 R CA 0.445 56.493 56.100 -0.087 0.000 1.329 241 R CB -0.468 29.805 30.300 -0.045 0.000 1.345 241 R HN 0.540 nan 8.270 nan 0.000 0.763 242 G N -0.234 108.534 108.800 -0.053 0.000 2.831 242 G HA2 0.017 3.977 3.960 -0.000 0.000 0.200 242 G HA3 0.017 3.977 3.960 -0.000 0.000 0.200 242 G C 0.065 174.934 174.900 -0.052 0.000 1.130 242 G CA 0.006 45.079 45.100 -0.045 0.000 0.678 242 G HN 0.296 nan 8.290 nan 0.000 0.795 243 Q N -0.131 119.639 119.800 -0.049 0.000 2.375 243 Q HA 0.503 4.843 4.340 -0.000 0.000 0.271 243 Q C 0.252 176.216 176.000 -0.061 0.000 1.074 243 Q CA -0.144 55.627 55.803 -0.053 0.000 0.808 243 Q CB 2.833 31.546 28.738 -0.041 0.000 1.327 243 Q HN 0.624 nan 8.270 nan 0.000 0.441 244 G N 1.659 110.416 108.800 -0.073 0.000 2.697 244 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.240 244 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.240 244 G C -0.356 174.483 174.900 -0.103 0.000 1.346 244 G CA -0.093 44.965 45.100 -0.070 0.000 0.887 244 G HN 0.886 nan 8.290 nan 0.000 0.569 245 S N -1.212 114.458 115.700 -0.050 0.000 2.806 245 S HA 0.919 5.389 4.470 -0.000 0.000 0.306 245 S C 0.377 175.015 174.600 0.062 0.000 1.167 245 S CA 0.407 58.558 58.200 -0.081 0.000 0.847 245 S CB 1.261 64.388 63.200 -0.122 0.000 1.216 245 S HN 2.561 nan 8.310 nan 0.000 0.532 246 A N 0.421 123.250 122.820 0.016 0.000 2.561 246 A HA 0.446 4.766 4.320 -0.000 0.000 0.234 246 A C 0.169 177.815 177.584 0.103 0.000 1.055 246 A CA 0.557 52.603 52.037 0.015 0.000 0.756 246 A CB -0.822 18.184 19.000 0.009 0.000 0.986 246 A HN 1.655 nan 8.150 nan 0.000 0.505 247 Y N -1.628 118.607 120.300 -0.108 0.000 2.449 247 Y HA 0.224 4.773 4.550 -0.000 0.000 0.278 247 Y C 1.361 177.182 175.900 -0.132 0.000 1.066 247 Y CA -0.129 57.878 58.100 -0.154 0.000 1.166 247 Y CB -0.389 37.920 38.460 -0.251 0.000 1.346 247 Y HN 0.491 nan 8.280 nan 0.000 0.562 248 Y N 1.571 121.724 120.300 -0.245 0.000 2.133 248 Y HA -0.009 4.541 4.550 -0.000 0.000 0.287 248 Y C 2.778 178.664 175.900 -0.023 0.000 1.134 248 Y CA 1.632 59.671 58.100 -0.102 0.000 1.133 248 Y CB -0.287 38.057 38.460 -0.193 0.000 0.987 248 Y HN 0.281 nan 8.280 nan 0.000 0.502 249 A N -0.108 122.782 122.820 0.117 0.000 1.929 249 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 249 A C -0.420 177.202 177.584 0.063 0.000 1.176 249 A CA 1.022 53.102 52.037 0.071 0.000 0.628 249 A CB -1.632 17.388 19.000 0.033 0.000 0.816 249 A HN 0.249 nan 8.150 nan 0.000 0.444 250 P HA -0.139 nan 4.420 nan 0.000 0.215 250 P C 1.834 179.174 177.300 0.066 0.000 1.153 250 P CA 2.027 65.160 63.100 0.055 0.000 0.853 250 P CB -0.070 31.672 31.700 0.069 0.000 0.788 251 A N -0.020 122.857 122.820 0.095 0.000 1.877 251 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 251 A C 2.320 179.963 177.584 0.098 0.000 1.186 251 A CA 2.194 54.294 52.037 0.105 0.000 0.620 251 A CB -1.657 17.431 19.000 0.146 0.000 0.822 251 A HN 0.182 nan 8.150 nan 0.000 0.443 252 A N -0.596 122.285 122.820 0.102 0.000 1.933 252 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 252 A C 2.433 180.054 177.584 0.062 0.000 1.175 252 A CA 2.113 54.198 52.037 0.080 0.000 0.628 252 A CB -0.790 18.252 19.000 0.071 0.000 0.814 252 A HN 0.460 nan 8.150 nan 0.000 0.444 253 S N -0.190 115.543 115.700 0.054 0.000 2.355 253 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 253 S C 2.333 176.965 174.600 0.054 0.000 1.031 253 S CA 1.135 59.362 58.200 0.044 0.000 0.993 253 S CB -0.461 62.756 63.200 0.028 0.000 0.859 253 S HN 0.798 nan 8.310 nan 0.000 0.453 254 A N 0.996 123.849 122.820 0.056 0.000 1.930 254 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 254 A C 2.301 179.937 177.584 0.086 0.000 1.175 254 A CA 1.329 53.404 52.037 0.063 0.000 0.627 254 A CB -0.781 18.250 19.000 0.051 0.000 0.815 254 A HN 0.343 nan 8.150 nan 0.000 0.443 255 V N -0.273 119.691 119.914 0.084 0.000 2.548 255 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 255 V C 2.999 179.145 176.094 0.087 0.000 1.055 255 V CA 1.632 63.985 62.300 0.089 0.000 1.065 255 V CB -1.003 30.868 31.823 0.081 0.000 0.681 255 V HN 0.605 nan 8.190 nan 0.000 0.462 256 A N -0.439 122.426 122.820 0.074 0.000 1.902 256 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 256 A C 2.226 179.863 177.584 0.088 0.000 1.181 256 A CA 2.165 54.242 52.037 0.066 0.000 0.623 256 A CB -0.447 18.583 19.000 0.051 0.000 0.818 256 A HN 0.492 nan 8.150 nan 0.000 0.443 257 M N -0.601 119.065 119.600 0.110 0.000 2.117 257 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 257 M C 2.519 178.947 176.300 0.214 0.000 1.065 257 M CA 1.443 56.837 55.300 0.157 0.000 1.114 257 M CB -0.367 32.336 32.600 0.171 0.000 1.361 257 M HN 0.464 nan 8.290 nan 0.000 0.408 258 A N -0.309 122.642 122.820 0.218 0.000 1.933 258 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 258 A C 2.182 179.898 177.584 0.220 0.000 1.175 258 A CA 2.136 54.339 52.037 0.276 0.000 0.628 258 A CB -1.096 18.039 19.000 0.224 0.000 0.814 258 A HN 0.453 nan 8.150 nan 0.000 0.444 259 T N -0.729 113.904 114.554 0.132 0.000 2.777 259 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 259 T C 2.245 176.968 174.700 0.039 0.000 1.040 259 T CA 1.601 63.744 62.100 0.071 0.000 1.141 259 T CB -0.281 68.616 68.868 0.049 0.000 0.868 259 T HN 0.497 nan 8.240 nan 0.000 0.444 260 S N 0.371 116.105 115.700 0.057 0.000 2.382 260 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 260 S C 1.686 176.285 174.600 -0.002 0.000 1.027 260 S CA 0.932 59.147 58.200 0.025 0.000 0.991 260 S CB -0.451 62.777 63.200 0.046 0.000 0.823 260 S HN 0.494 nan 8.310 nan 0.000 0.469 261 F N 2.020 121.880 119.950 -0.150 0.000 2.098 261 F HA 0.122 4.649 4.527 -0.000 0.000 0.294 261 F C 1.741 177.437 175.800 -0.173 0.000 1.107 261 F CA 1.340 59.161 58.000 -0.298 0.000 1.234 261 F CB -0.674 37.976 39.000 -0.583 0.000 1.002 261 F HN 0.150 nan 8.300 nan 0.000 0.472 262 L N 0.418 121.459 121.223 -0.303 0.000 2.131 262 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 262 L C 1.285 177.982 176.870 -0.288 0.000 1.092 262 L CA 1.301 55.918 54.840 -0.373 0.000 0.759 262 L CB -0.704 41.306 42.059 -0.082 0.000 0.903 262 L HN 0.231 nan 8.230 nan 0.000 0.435 263 N N -0.575 118.014 118.700 -0.184 0.000 2.235 263 N HA -0.018 4.722 4.740 -0.000 0.000 0.209 263 N C -0.151 175.276 175.510 -0.138 0.000 1.122 263 N CA 0.171 53.140 53.050 -0.135 0.000 0.845 263 N CB 0.165 38.608 38.487 -0.075 0.000 1.004 263 N HN 0.117 nan 8.380 nan 0.000 0.499 264 D N 1.574 121.859 120.400 -0.191 0.000 2.697 264 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 264 D C 0.548 176.799 176.300 -0.082 0.000 1.167 264 D CA 0.622 54.533 54.000 -0.148 0.000 0.656 264 D CB -0.833 39.879 40.800 -0.146 0.000 1.025 264 D HN 0.402 nan 8.370 nan 0.000 0.419 265 E N 0.727 120.891 120.200 -0.060 0.000 2.216 265 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 265 E C 0.786 177.374 176.600 -0.021 0.000 0.988 265 E CA 0.611 56.991 56.400 -0.033 0.000 0.834 265 E CB 0.032 29.721 29.700 -0.019 0.000 0.772 265 E HN 0.461 nan 8.360 nan 0.000 0.479 266 K N 0.907 121.297 120.400 -0.017 0.000 3.117 266 K HA -0.155 4.165 4.320 -0.000 0.000 0.269 266 K C -0.492 176.111 176.600 0.004 0.000 1.098 266 K CA 0.193 56.477 56.287 -0.005 0.000 0.785 266 K CB -0.969 31.525 32.500 -0.009 0.000 1.242 266 K HN 0.058 nan 8.250 nan 0.000 0.491 267 R N 0.327 120.834 120.500 0.010 0.000 2.641 267 R HA 0.185 4.525 4.340 -0.000 0.000 0.269 267 R C 0.387 176.702 176.300 0.024 0.000 1.074 267 R CA -0.273 55.837 56.100 0.017 0.000 1.133 267 R CB 0.660 30.974 30.300 0.023 0.000 1.029 267 R HN -0.040 nan 8.270 nan 0.000 0.488 268 V N 5.075 125.002 119.914 0.022 0.000 2.304 268 V HA 0.327 4.447 4.120 -0.000 0.000 0.269 268 V C 0.346 176.458 176.094 0.030 0.000 1.036 268 V CA -0.172 62.142 62.300 0.024 0.000 0.840 268 V CB 0.354 32.186 31.823 0.014 0.000 1.036 268 V HN 0.491 nan 8.190 nan 0.000 0.466 269 I N 7.209 127.806 120.570 0.044 0.000 2.447 269 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 269 I C -2.581 173.573 176.117 0.061 0.000 1.023 269 I CA -2.177 59.154 61.300 0.052 0.000 1.083 269 I CB 2.937 40.975 38.000 0.064 0.000 1.245 269 I HN 0.386 nan 8.210 nan 0.000 0.434 270 P HA 0.177 nan 4.420 nan 0.000 0.271 270 P C -0.968 176.378 177.300 0.076 0.000 1.216 270 P CA -0.234 62.907 63.100 0.067 0.000 0.771 270 P CB 0.491 32.232 31.700 0.068 0.000 0.864 271 C N -0.446 118.909 119.300 0.092 0.000 3.321 271 C HA 0.624 5.084 4.460 -0.000 0.000 0.329 271 C C -0.026 175.038 174.990 0.124 0.000 1.394 271 C CA -0.957 58.117 59.018 0.094 0.000 1.291 271 C CB 1.185 28.986 27.740 0.102 0.000 1.606 271 C HN 0.449 nan 8.230 nan 0.000 0.463 272 S N 0.843 116.619 115.700 0.126 0.000 2.430 272 S HA 0.564 5.034 4.470 -0.000 0.000 0.282 272 S C -0.044 174.748 174.600 0.320 0.000 1.186 272 S CA -0.067 58.249 58.200 0.193 0.000 1.060 272 S CB -0.742 62.548 63.200 0.150 0.000 0.966 272 S HN 1.847 nan 8.310 nan 0.000 0.501 273 V N 4.099 124.191 119.914 0.297 0.000 2.960 273 V HA 0.599 4.719 4.120 -0.000 0.000 0.315 273 V C -0.615 175.417 176.094 -0.105 0.000 1.087 273 V CA -1.391 61.064 62.300 0.258 0.000 0.982 273 V CB 1.033 32.950 31.823 0.157 0.000 1.039 273 V HN 0.746 nan 8.190 nan 0.000 0.437 274 Y N 1.670 121.638 120.300 -0.554 0.000 2.544 274 Y HA 0.394 4.943 4.550 -0.000 0.000 0.330 274 Y C 0.303 175.963 175.900 -0.401 0.000 1.136 274 Y CA 0.038 57.564 58.100 -0.957 0.000 1.417 274 Y CB 0.257 38.304 38.460 -0.689 0.000 1.229 274 Y HN 0.878 nan 8.280 nan 0.000 0.532 275 C N 7.202 126.035 119.300 -0.779 0.000 2.325 275 C HA 0.224 4.684 4.460 -0.000 0.000 0.347 275 C C 0.643 175.345 174.990 -0.480 0.000 1.263 275 C CA -0.865 57.893 59.018 -0.433 0.000 1.806 275 C CB -0.232 27.345 27.740 -0.273 0.000 2.405 275 C HN 0.819 nan 8.230 nan 0.000 0.537 276 N N 1.437 120.038 118.700 -0.164 0.000 2.458 276 N HA 0.241 4.981 4.740 -0.000 0.000 0.274 276 N C 1.115 176.595 175.510 -0.050 0.000 1.242 276 N CA 0.645 53.667 53.050 -0.046 0.000 0.904 276 N CB 0.986 39.516 38.487 0.071 0.000 1.206 276 N HN 1.116 nan 8.380 nan 0.000 0.510 277 G N 0.537 109.291 108.800 -0.076 0.000 2.260 277 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.179 277 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.179 277 G C -0.218 174.645 174.900 -0.061 0.000 1.002 277 G CA -0.602 44.467 45.100 -0.052 0.000 0.677 277 G HN 0.272 nan 8.290 nan 0.000 0.486 278 E N 0.009 120.161 120.200 -0.080 0.000 2.480 278 E HA 0.441 4.791 4.350 -0.000 0.000 0.258 278 E C 0.566 177.145 176.600 -0.034 0.000 0.984 278 E CA 0.090 56.387 56.400 -0.171 0.000 0.930 278 E CB -0.210 29.403 29.700 -0.146 0.000 0.936 278 E HN 0.505 nan 8.360 nan 0.000 0.466 279 Y N 1.359 121.662 120.300 0.005 0.000 4.324 279 Y HA -0.310 4.240 4.550 0.000 0.000 0.224 279 Y C 1.361 177.294 175.900 0.055 0.000 1.113 279 Y CA 0.581 58.708 58.100 0.044 0.000 1.887 279 Y CB -1.753 36.788 38.460 0.134 0.000 1.602 279 Y HN 0.891 nan 8.280 nan 0.000 0.654 280 G N -0.230 108.631 108.800 0.102 0.000 2.143 280 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 280 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 280 G C -0.014 174.921 174.900 0.059 0.000 0.991 280 G CA 0.177 45.316 45.100 0.066 0.000 0.689 280 G HN 0.447 nan 8.290 nan 0.000 0.522 281 L N -0.266 121.003 121.223 0.076 0.000 2.326 281 L HA 0.660 5.000 4.340 -0.000 0.000 0.278 281 L C 0.582 177.413 176.870 -0.065 0.000 1.092 281 L CA -0.257 54.599 54.840 0.027 0.000 0.810 281 L CB 1.340 43.447 42.059 0.079 0.000 1.153 281 L HN 0.070 nan 8.230 nan 0.000 0.439 282 K N 1.620 121.959 120.400 -0.102 0.000 2.508 282 K HA 0.383 4.703 4.320 -0.000 0.000 0.260 282 K C -1.186 175.286 176.600 -0.214 0.000 0.949 282 K CA -0.978 55.207 56.287 -0.171 0.000 0.834 282 K CB 2.155 34.602 32.500 -0.089 0.000 1.365 282 K HN 0.597 nan 8.250 nan 0.000 0.437 286 F N 1.423 121.340 119.950 -0.054 0.000 2.508 286 F HA 0.912 5.439 4.527 -0.000 0.000 0.325 286 F C -0.388 175.413 175.800 0.001 0.000 1.090 286 F CA -0.669 57.325 58.000 -0.009 0.000 0.945 286 F CB 2.049 41.063 39.000 0.025 0.000 1.156 286 F HN 0.594 nan 8.300 nan 0.000 0.463 287 I N 0.235 120.912 120.570 0.177 0.000 2.984 287 I HA 0.517 4.687 4.170 -0.000 0.000 0.303 287 I C -0.448 175.774 176.117 0.174 0.000 1.381 287 I CA -0.798 60.587 61.300 0.142 0.000 0.988 287 I CB 2.174 40.230 38.000 0.092 0.000 1.307 287 I HN 0.629 nan 8.210 nan 0.000 0.460 288 G N 6.057 114.955 108.800 0.163 0.000 2.356 288 G HA2 0.511 4.471 3.960 -0.000 0.000 0.273 288 G HA3 0.511 4.471 3.960 -0.000 0.000 0.273 288 G C -0.982 174.031 174.900 0.188 0.000 1.213 288 G CA 0.016 45.213 45.100 0.161 0.000 0.955 288 G HN 0.439 nan 8.290 nan 0.000 0.454 289 L N 3.232 124.546 121.223 0.153 0.000 2.415 289 L HA 0.416 4.756 4.340 -0.000 0.000 0.256 289 L C -2.489 174.432 176.870 0.086 0.000 1.010 289 L CA -2.440 52.478 54.840 0.129 0.000 0.826 289 L CB 3.119 45.264 42.059 0.143 0.000 1.405 289 L HN 0.254 nan 8.230 nan 0.000 0.410 290 P HA 0.303 nan 4.420 nan 0.000 0.271 290 P C -1.201 176.122 177.300 0.039 0.000 1.220 290 P CA 0.008 63.126 63.100 0.029 0.000 0.768 290 P CB 1.090 32.781 31.700 -0.015 0.000 0.848 291 A N 2.749 125.599 122.820 0.049 0.000 2.566 291 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 291 A C -1.319 176.296 177.584 0.053 0.000 1.112 291 A CA -0.604 51.467 52.037 0.058 0.000 0.707 291 A CB 1.224 20.278 19.000 0.089 0.000 1.302 291 A HN 0.266 nan 8.150 nan 0.000 0.409 292 V N 1.538 121.482 119.914 0.051 0.000 2.384 292 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 292 V C -0.512 175.614 176.094 0.054 0.000 1.020 292 V CA -0.097 62.228 62.300 0.042 0.000 0.850 292 V CB 1.050 32.889 31.823 0.027 0.000 0.987 292 V HN 0.623 nan 8.190 nan 0.000 0.436 293 I N 4.478 125.079 120.570 0.052 0.000 2.339 293 I HA 0.737 4.907 4.170 -0.000 0.000 0.290 293 I C 0.741 176.865 176.117 0.012 0.000 0.994 293 I CA 0.062 61.391 61.300 0.047 0.000 1.191 293 I CB 1.596 39.644 38.000 0.080 0.000 1.343 293 I HN 0.753 nan 8.210 nan 0.000 0.458 294 G N 2.937 111.734 108.800 -0.004 0.000 3.086 294 G HA2 0.432 4.392 3.960 -0.000 0.000 0.282 294 G HA3 0.432 4.392 3.960 -0.000 0.000 0.282 294 G C 0.712 175.583 174.900 -0.049 0.000 1.343 294 G CA -0.155 44.927 45.100 -0.030 0.000 0.895 294 G HN 0.609 nan 8.290 nan 0.000 0.557 295 G N -0.578 108.146 108.800 -0.128 0.000 2.535 295 G HA2 0.238 4.198 3.960 -0.000 0.000 0.218 295 G HA3 0.238 4.198 3.960 -0.000 0.000 0.218 295 G C 1.153 176.021 174.900 -0.053 0.000 1.122 295 G CA 1.678 46.630 45.100 -0.247 0.000 0.769 295 G HN 1.183 nan 8.290 nan 0.000 0.549 296 A N -0.497 122.343 122.820 0.034 0.000 2.545 296 A HA 0.611 4.931 4.320 -0.000 0.000 0.277 296 A C 1.522 179.175 177.584 0.115 0.000 1.301 296 A CA 0.923 53.014 52.037 0.091 0.000 0.935 296 A CB -0.467 18.560 19.000 0.046 0.000 1.093 296 A HN 1.565 nan 8.150 nan 0.000 0.519 297 G N 0.320 109.181 108.800 0.102 0.000 2.509 297 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.259 297 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.259 297 G C -0.099 174.830 174.900 0.048 0.000 1.169 297 G CA -0.071 44.979 45.100 -0.083 0.000 0.953 297 G HN 0.474 nan 8.290 nan 0.000 0.563 298 I N 3.062 123.739 120.570 0.179 0.000 2.421 298 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 298 I C 1.083 177.256 176.117 0.094 0.000 1.089 298 I CA 0.403 61.795 61.300 0.152 0.000 1.354 298 I CB -0.196 37.917 38.000 0.188 0.000 1.413 298 I HN 0.525 nan 8.210 nan 0.000 0.513 302 V N 5.154 125.081 119.914 0.020 0.000 2.495 302 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 302 V C 0.114 176.203 176.094 -0.009 0.000 1.031 302 V CA -0.687 61.625 62.300 0.020 0.000 0.871 302 V CB 1.749 33.585 31.823 0.022 0.000 0.988 302 V HN 0.569 nan 8.190 nan 0.000 0.432 303 I N 3.689 124.252 120.570 -0.011 0.000 2.331 303 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 303 I C 0.340 176.419 176.117 -0.063 0.000 0.998 303 I CA -0.133 61.143 61.300 -0.039 0.000 1.267 303 I CB 1.404 39.382 38.000 -0.036 0.000 1.386 303 I HN 0.698 nan 8.210 nan 0.000 0.476 304 E N 7.929 128.057 120.200 -0.120 0.000 2.400 304 E HA 0.330 4.680 4.350 -0.000 0.000 0.232 304 E C -0.765 175.741 176.600 -0.157 0.000 0.988 304 E CA -0.576 55.685 56.400 -0.231 0.000 0.823 304 E CB 0.570 30.022 29.700 -0.413 0.000 1.246 304 E HN 0.545 nan 8.360 nan 0.000 0.441 305 L N 2.581 123.766 121.223 -0.063 0.000 2.506 305 L HA 0.056 4.396 4.340 -0.000 0.000 0.281 305 L C 0.840 177.752 176.870 0.070 0.000 1.228 305 L CA 0.388 55.198 54.840 -0.050 0.000 0.850 305 L CB 0.296 42.214 42.059 -0.235 0.000 1.110 305 L HN 0.570 nan 8.230 nan 0.000 0.496 306 E N 3.219 123.498 120.200 0.132 0.000 2.290 306 E HA 0.294 4.644 4.350 -0.000 0.000 0.277 306 E C -1.186 175.548 176.600 0.223 0.000 1.035 306 E CA -0.427 56.067 56.400 0.156 0.000 0.873 306 E CB 0.653 30.437 29.700 0.139 0.000 1.029 306 E HN 0.380 nan 8.360 nan 0.000 0.419 307 L N 4.424 125.746 121.223 0.165 0.000 2.325 307 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 307 L C 0.425 177.353 176.870 0.096 0.000 1.023 307 L CA -1.245 53.677 54.840 0.137 0.000 0.811 307 L CB 1.258 43.343 42.059 0.044 0.000 1.249 307 L HN 0.668 nan 8.230 nan 0.000 0.431 308 N N 0.479 119.227 118.700 0.079 0.000 2.418 308 N HA 0.023 4.763 4.740 -0.000 0.000 0.283 308 N C 0.584 176.123 175.510 0.049 0.000 1.267 308 N CA -0.468 52.611 53.050 0.049 0.000 0.975 308 N CB 0.388 38.891 38.487 0.027 0.000 1.167 308 N HN 0.673 nan 8.380 nan 0.000 0.581 309 E N -0.679 119.544 120.200 0.039 0.000 2.058 309 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 309 E C 1.173 177.797 176.600 0.041 0.000 0.997 309 E CA 1.430 57.853 56.400 0.038 0.000 0.801 309 E CB -0.058 29.660 29.700 0.030 0.000 0.746 309 E HN 0.683 nan 8.360 nan 0.000 0.450 310 E N 0.914 121.138 120.200 0.039 0.000 2.051 310 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 310 E C 1.780 178.412 176.600 0.053 0.000 0.991 310 E CA 1.870 58.295 56.400 0.041 0.000 0.799 310 E CB -0.098 29.625 29.700 0.039 0.000 0.748 310 E HN 0.339 nan 8.360 nan 0.000 0.449 311 E N 0.191 120.429 120.200 0.063 0.000 2.085 311 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 311 E C 2.131 178.778 176.600 0.078 0.000 0.994 311 E CA 1.364 57.809 56.400 0.076 0.000 0.801 311 E CB -0.087 29.666 29.700 0.087 0.000 0.743 311 E HN 0.201 nan 8.360 nan 0.000 0.453 312 K N 0.875 121.313 120.400 0.064 0.000 2.057 312 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 312 K C 2.187 178.842 176.600 0.092 0.000 1.049 312 K CA 1.163 57.496 56.287 0.076 0.000 0.931 312 K CB -0.086 32.454 32.500 0.066 0.000 0.714 312 K HN -0.040 nan 8.250 nan 0.000 0.440 313 K N 1.374 121.812 120.400 0.063 0.000 2.026 313 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 313 K C 2.102 178.726 176.600 0.040 0.000 1.048 313 K CA 1.611 57.925 56.287 0.044 0.000 0.929 313 K CB 0.072 32.592 32.500 0.032 0.000 0.713 313 K HN 0.154 nan 8.250 nan 0.000 0.439 314 Q N -0.688 119.145 119.800 0.054 0.000 2.119 314 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 314 Q C 1.969 178.000 176.000 0.051 0.000 0.972 314 Q CA 1.544 57.372 55.803 0.042 0.000 0.847 314 Q CB -0.106 28.662 28.738 0.050 0.000 0.903 314 Q HN 0.348 nan 8.270 nan 0.000 0.433 315 F N 1.352 121.256 119.950 -0.076 0.000 2.186 315 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 315 F C 2.493 178.229 175.800 -0.108 0.000 1.090 315 F CA 1.376 59.302 58.000 -0.123 0.000 1.307 315 F CB 0.174 39.040 39.000 -0.224 0.000 1.019 315 F HN 0.035 nan 8.300 nan 0.000 0.489 316 Q N 1.112 120.894 119.800 -0.031 0.000 2.124 316 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 316 Q C 1.923 177.834 176.000 -0.149 0.000 0.977 316 Q CA 1.881 57.626 55.803 -0.097 0.000 0.850 316 Q CB -0.235 28.499 28.738 -0.008 0.000 0.901 316 Q HN 0.368 nan 8.270 nan 0.000 0.429 317 K N -0.754 119.578 120.400 -0.112 0.000 2.097 317 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 317 K C 2.351 178.854 176.600 -0.160 0.000 1.050 317 K CA 1.152 57.376 56.287 -0.106 0.000 0.938 317 K CB -0.204 32.255 32.500 -0.069 0.000 0.718 317 K HN 0.072 nan 8.250 nan 0.000 0.442 318 S N 0.635 116.194 115.700 -0.234 0.000 2.356 318 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 318 S C 2.049 176.445 174.600 -0.339 0.000 1.032 318 S CA 1.057 59.084 58.200 -0.290 0.000 1.005 318 S CB -0.130 62.838 63.200 -0.387 0.000 0.867 318 S HN 0.054 nan 8.310 nan 0.000 0.449 319 V N 2.328 121.954 119.914 -0.480 0.000 2.287 319 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 319 V C 2.091 178.071 176.094 -0.191 0.000 1.053 319 V CA 2.048 64.133 62.300 -0.359 0.000 1.027 319 V CB -0.763 30.851 31.823 -0.349 0.000 0.646 319 V HN 0.432 nan 8.190 nan 0.000 0.447 320 D N -0.215 120.091 120.400 -0.157 0.000 2.123 320 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 320 D C 1.924 178.168 176.300 -0.092 0.000 0.992 320 D CA 1.705 55.644 54.000 -0.101 0.000 0.833 320 D CB -0.426 40.325 40.800 -0.081 0.000 0.954 320 D HN 0.498 nan 8.370 nan 0.000 0.455 321 D N 0.287 120.623 120.400 -0.107 0.000 2.087 321 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 321 D C 2.014 178.267 176.300 -0.079 0.000 0.993 321 D CA 0.889 54.834 54.000 -0.091 0.000 0.828 321 D CB -0.264 40.476 40.800 -0.100 0.000 0.968 321 D HN 0.068 nan 8.370 nan 0.000 0.448 322 V N -0.001 119.862 119.914 -0.086 0.000 2.548 322 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 322 V C 2.279 178.346 176.094 -0.046 0.000 1.055 322 V CA 1.316 63.582 62.300 -0.057 0.000 1.065 322 V CB -0.332 31.463 31.823 -0.047 0.000 0.681 322 V HN 0.268 nan 8.190 nan 0.000 0.462 323 M N 0.299 119.865 119.600 -0.058 0.000 2.159 323 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 323 M C 1.993 178.271 176.300 -0.037 0.000 1.063 323 M CA 1.792 57.066 55.300 -0.043 0.000 1.110 323 M CB -0.656 31.916 32.600 -0.048 0.000 1.374 323 M HN 0.444 nan 8.290 nan 0.000 0.411 324 A N 1.072 123.866 122.820 -0.044 0.000 2.142 324 A HA -0.099 4.220 4.320 -0.000 0.000 0.208 324 A C 0.846 178.408 177.584 -0.036 0.000 1.344 324 A CA 0.452 52.466 52.037 -0.039 0.000 1.045 324 A CB -1.160 17.814 19.000 -0.044 0.000 0.784 324 A HN 0.604 nan 8.150 nan 0.000 0.509 325 N N 0.200 118.889 118.700 -0.017 0.000 1.969 325 N HA -0.328 4.412 4.740 -0.000 0.000 0.161 325 N C 1.290 176.794 175.510 -0.011 0.000 0.643 325 N CA 2.418 55.464 53.050 -0.007 0.000 1.007 325 N CB -0.522 37.968 38.487 0.005 0.000 0.911 325 N HN 0.783 nan 8.380 nan 0.000 1.197 326 K N 0.114 120.504 120.400 -0.017 0.000 2.057 326 K HA 0.082 4.402 4.320 -0.000 0.000 0.206 326 K C 2.032 178.620 176.600 -0.021 0.000 1.050 326 K CA 1.231 57.508 56.287 -0.018 0.000 0.935 326 K CB -0.136 32.352 32.500 -0.021 0.000 0.715 326 K HN 0.300 nan 8.250 nan 0.000 0.439 327 A N 0.576 123.381 122.820 -0.026 0.000 1.933 327 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 327 A C 2.211 179.777 177.584 -0.031 0.000 1.175 327 A CA 1.410 53.429 52.037 -0.030 0.000 0.628 327 A CB -0.564 18.415 19.000 -0.035 0.000 0.814 327 A HN 0.150 nan 8.150 nan 0.000 0.444 328 V N -0.281 119.617 119.914 -0.027 0.000 2.358 328 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 328 V C 3.064 179.144 176.094 -0.023 0.000 1.047 328 V CA 1.823 64.107 62.300 -0.026 0.000 1.035 328 V CB -1.060 30.752 31.823 -0.020 0.000 0.658 328 V HN 0.622 nan 8.190 nan 0.000 0.452 329 A N 0.016 122.826 122.820 -0.017 0.000 1.917 329 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 329 A C 2.391 179.964 177.584 -0.018 0.000 1.182 329 A CA 2.294 54.323 52.037 -0.014 0.000 0.633 329 A CB -0.804 18.190 19.000 -0.009 0.000 0.819 329 A HN 0.611 nan 8.150 nan 0.000 0.448 330 A N -0.819 121.988 122.820 -0.022 0.000 1.969 330 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 330 A C 2.116 179.683 177.584 -0.029 0.000 1.169 330 A CA 1.413 53.435 52.037 -0.025 0.000 0.635 330 A CB -0.436 18.548 19.000 -0.027 0.000 0.810 330 A HN 0.481 nan 8.150 nan 0.000 0.445 331 L N -1.260 119.943 121.223 -0.034 0.000 2.209 331 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 331 L C 1.333 178.182 176.870 -0.034 0.000 1.094 331 L CA 0.812 55.628 54.840 -0.040 0.000 0.790 331 L CB -0.112 41.916 42.059 -0.051 0.000 0.932 331 L HN 0.725 nan 8.230 nan 0.000 0.447 332 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 332 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 332 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 332 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481