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 3aq3_1_C DATA FIRST_RESID 2 DATA SEQUENCE TVPTWQVRDL RRILRVSELR QHLRQARTDF RSTLSQFVYF NRSVVNPNAY DATA SEQUENCE DDEYLLSDQR LTYVYVDEVT AQLCGLNRLL PSNSPAFGTV ATAXPPWLLD DATA SEQUENCE PQEXNAILQQ SCGQGGFVNY HHGPSTNSFF LAILXSQLFI RIRTDVIRGQ DATA SEQUENCE GYGWYARLGN YVEEGEXXXX XXXXXXXXXX XXETREFQLS DLIHYPIVAL DATA SEQUENCE GSCHLT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.711 174.700 0.018 0.000 1.109 2 T CA 0.000 62.112 62.100 0.019 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 V N 4.111 124.038 119.914 0.022 0.000 2.350 3 V HA 0.470 4.590 4.120 0.000 0.000 0.285 3 V C -2.021 174.096 176.094 0.040 0.000 1.014 3 V CA -1.607 60.706 62.300 0.020 0.000 0.831 3 V CB 1.033 32.855 31.823 -0.002 0.000 1.000 3 V HN 0.724 nan 8.190 nan 0.000 0.433 4 P HA 0.208 nan 4.420 nan 0.000 0.269 4 P C 0.338 177.692 177.300 0.091 0.000 1.215 4 P CA -0.124 63.012 63.100 0.059 0.000 0.780 4 P CB 0.194 31.923 31.700 0.048 0.000 0.898 5 T N -0.603 114.007 114.554 0.093 0.000 2.939 5 T HA -0.105 4.245 4.350 0.000 0.000 0.312 5 T C -0.026 174.783 174.700 0.182 0.000 1.064 5 T CA -0.703 61.478 62.100 0.136 0.000 1.136 5 T CB 0.246 69.179 68.868 0.110 0.000 1.035 5 T HN 0.393 nan 8.240 nan 0.000 0.538 6 W N 3.517 124.847 121.300 0.051 0.000 2.303 6 W HA 0.206 4.866 4.660 0.000 0.000 0.318 6 W C -0.529 176.048 176.519 0.097 0.000 1.362 6 W CA -0.739 56.656 57.345 0.084 0.000 1.234 6 W CB 0.359 29.922 29.460 0.172 0.000 1.248 6 W HN 0.754 nan 8.180 nan 0.000 0.546 7 Q N 4.920 124.285 119.800 -0.726 0.000 2.325 7 Q HA 0.184 4.524 4.340 0.000 0.000 0.262 7 Q C -0.085 175.286 176.000 -1.048 0.000 0.968 7 Q CA -0.732 54.687 55.803 -0.640 0.000 0.877 7 Q CB 2.586 31.091 28.738 -0.388 0.000 1.253 7 Q HN 0.380 nan 8.270 nan 0.000 0.448 8 V N 3.601 123.202 119.914 -0.522 0.000 2.814 8 V HA -0.072 4.048 4.120 0.000 0.000 0.307 8 V C -0.009 175.969 176.094 -0.194 0.000 1.089 8 V CA 0.380 62.561 62.300 -0.197 0.000 1.212 8 V CB 0.315 32.149 31.823 0.017 0.000 0.912 8 V HN 0.682 nan 8.190 nan 0.000 0.497 9 R N 4.512 125.002 120.500 -0.017 0.000 2.210 9 R HA 0.232 4.572 4.340 0.000 0.000 0.338 9 R C -0.468 175.842 176.300 0.017 0.000 1.062 9 R CA -0.408 55.700 56.100 0.013 0.000 0.902 9 R CB 0.224 30.607 30.300 0.138 0.000 1.050 9 R HN 0.714 nan 8.270 nan 0.000 0.461 10 D N 4.308 124.694 120.400 -0.023 0.000 2.393 10 D HA 0.069 4.709 4.640 0.000 0.000 0.232 10 D C 0.348 176.630 176.300 -0.030 0.000 1.192 10 D CA -0.206 53.775 54.000 -0.031 0.000 0.882 10 D CB 0.605 41.384 40.800 -0.036 0.000 1.038 10 D HN 0.447 nan 8.370 nan 0.000 0.499 11 L N 3.898 125.102 121.223 -0.032 0.000 2.872 11 L HA 0.289 4.629 4.340 0.000 0.000 0.245 11 L C 2.074 178.932 176.870 -0.020 0.000 1.211 11 L CA -0.317 54.503 54.840 -0.033 0.000 1.013 11 L CB 0.180 42.261 42.059 0.037 0.000 1.326 11 L HN 0.173 nan 8.230 nan 0.000 0.525 12 R N 0.397 120.894 120.500 -0.005 0.000 2.193 12 R HA -0.056 4.284 4.340 0.000 0.000 0.229 12 R C 1.753 178.089 176.300 0.060 0.000 1.110 12 R CA 0.974 57.111 56.100 0.062 0.000 0.988 12 R CB -0.042 30.338 30.300 0.133 0.000 0.871 12 R HN 0.361 nan 8.270 nan 0.000 0.458 13 R N 0.216 120.726 120.500 0.017 0.000 2.310 13 R HA 0.149 4.489 4.340 0.000 0.000 0.202 13 R C 0.010 176.303 176.300 -0.011 0.000 0.933 13 R CA 0.255 56.361 56.100 0.010 0.000 1.054 13 R CB 0.310 30.608 30.300 -0.004 0.000 0.985 13 R HN 0.099 nan 8.270 nan 0.000 0.489 14 I N 1.685 122.238 120.570 -0.027 0.000 2.307 14 I HA 0.089 4.260 4.170 0.000 0.000 0.287 14 I C 0.784 176.913 176.117 0.020 0.000 1.054 14 I CA 0.002 61.280 61.300 -0.036 0.000 1.218 14 I CB 1.292 39.219 38.000 -0.122 0.000 1.398 14 I HN -0.044 nan 8.210 nan 0.000 0.475 15 L N 5.538 126.773 121.223 0.021 0.000 2.728 15 L HA 0.346 4.686 4.340 0.000 0.000 0.238 15 L C 0.823 177.705 176.870 0.021 0.000 1.143 15 L CA -0.134 54.728 54.840 0.037 0.000 0.937 15 L CB -0.089 41.994 42.059 0.040 0.000 1.225 15 L HN 0.481 nan 8.230 nan 0.000 0.507 16 R N 0.014 120.516 120.500 0.002 0.000 2.255 16 R HA 0.313 4.653 4.340 0.000 0.000 0.326 16 R C 0.896 177.153 176.300 -0.072 0.000 0.986 16 R CA -0.263 55.821 56.100 -0.026 0.000 0.847 16 R CB 1.569 31.858 30.300 -0.018 0.000 1.111 16 R HN -0.135 nan 8.270 nan 0.000 0.452 17 V N 2.757 122.588 119.914 -0.139 0.000 2.255 17 V HA -0.309 3.811 4.120 0.000 0.000 0.247 17 V C 2.146 178.009 176.094 -0.384 0.000 1.051 17 V CA 2.430 64.531 62.300 -0.332 0.000 1.018 17 V CB -0.559 30.995 31.823 -0.448 0.000 0.641 17 V HN 0.978 nan 8.190 nan 0.000 0.445 18 S N -0.365 115.181 115.700 -0.257 0.000 2.370 18 S HA -0.298 4.173 4.470 0.000 0.000 0.226 18 S C 1.934 176.466 174.600 -0.113 0.000 1.033 18 S CA 1.894 59.976 58.200 -0.196 0.000 1.011 18 S CB -0.512 62.613 63.200 -0.125 0.000 0.852 18 S HN 0.713 nan 8.310 nan 0.000 0.457 19 E N 0.493 120.663 120.200 -0.051 0.000 2.072 19 E HA -0.082 4.268 4.350 0.000 0.000 0.191 19 E C 2.037 178.731 176.600 0.157 0.000 0.985 19 E CA 1.013 57.452 56.400 0.065 0.000 0.801 19 E CB -0.185 29.559 29.700 0.073 0.000 0.750 19 E HN 0.462 nan 8.360 nan 0.000 0.452 20 L N 1.348 122.599 121.223 0.046 0.000 2.083 20 L HA -0.157 4.183 4.340 0.000 0.000 0.209 20 L C 2.128 179.060 176.870 0.104 0.000 1.083 20 L CA 1.652 56.550 54.840 0.097 0.000 0.752 20 L CB -0.220 41.884 42.059 0.075 0.000 0.899 20 L HN -0.012 nan 8.230 nan 0.000 0.433 21 R N -0.989 119.465 120.500 -0.077 0.000 2.081 21 R HA -0.202 4.138 4.340 0.000 0.000 0.235 21 R C 2.263 178.581 176.300 0.030 0.000 1.131 21 R CA 1.420 57.485 56.100 -0.059 0.000 0.960 21 R CB -0.491 29.669 30.300 -0.234 0.000 0.856 21 R HN 0.406 nan 8.270 nan 0.000 0.436 22 Q N 0.360 120.164 119.800 0.008 0.000 2.084 22 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 22 Q C 1.822 177.808 176.000 -0.024 0.000 0.978 22 Q CA 1.703 57.489 55.803 -0.028 0.000 0.844 22 Q CB -0.220 28.467 28.738 -0.085 0.000 0.898 22 Q HN 0.490 nan 8.270 nan 0.000 0.426 23 H N -0.313 118.788 119.070 0.052 0.000 2.353 23 H HA -0.075 4.481 4.556 0.000 0.000 0.300 23 H C 2.076 177.476 175.328 0.120 0.000 1.090 23 H CA 1.625 57.723 56.048 0.084 0.000 1.327 23 H CB 0.033 29.849 29.762 0.089 0.000 1.383 23 H HN 0.280 nan 8.280 nan 0.000 0.508 24 L N 0.343 121.719 121.223 0.256 0.000 2.046 24 L HA -0.175 4.166 4.340 0.000 0.000 0.208 24 L C 2.836 179.794 176.870 0.146 0.000 1.077 24 L CA 1.047 56.025 54.840 0.229 0.000 0.747 24 L CB -0.238 41.990 42.059 0.281 0.000 0.896 24 L HN 0.164 nan 8.230 nan 0.000 0.432 25 R N -0.601 119.962 120.500 0.105 0.000 2.073 25 R HA -0.221 4.119 4.340 0.000 0.000 0.234 25 R C 2.316 178.650 176.300 0.056 0.000 1.134 25 R CA 1.432 57.568 56.100 0.059 0.000 0.952 25 R CB -0.371 29.948 30.300 0.032 0.000 0.850 25 R HN 0.217 nan 8.270 nan 0.000 0.433 26 Q N 0.776 120.611 119.800 0.059 0.000 2.084 26 Q HA -0.079 4.262 4.340 0.000 0.000 0.202 26 Q C 1.989 178.074 176.000 0.143 0.000 0.978 26 Q CA 2.022 57.866 55.803 0.068 0.000 0.844 26 Q CB -0.340 28.412 28.738 0.023 0.000 0.898 26 Q HN 0.350 nan 8.270 nan 0.000 0.426 27 A N 0.562 123.500 122.820 0.197 0.000 1.883 27 A HA -0.250 4.070 4.320 0.000 0.000 0.217 27 A C 2.185 179.884 177.584 0.191 0.000 1.186 27 A CA 1.826 54.047 52.037 0.307 0.000 0.624 27 A CB -0.709 18.479 19.000 0.314 0.000 0.822 27 A HN 0.412 nan 8.150 nan 0.000 0.444 28 R N -0.994 119.551 120.500 0.074 0.000 2.083 28 R HA -0.137 4.203 4.340 0.000 0.000 0.237 28 R C 2.229 178.530 176.300 0.003 0.000 1.137 28 R CA 2.133 58.222 56.100 -0.019 0.000 0.951 28 R CB -0.622 29.653 30.300 -0.042 0.000 0.851 28 R HN 0.543 nan 8.270 nan 0.000 0.434 29 T N 0.947 115.519 114.554 0.029 0.000 2.746 29 T HA -0.109 4.241 4.350 0.000 0.000 0.267 29 T C 1.144 175.864 174.700 0.034 0.000 1.039 29 T CA 1.543 63.654 62.100 0.019 0.000 1.142 29 T CB -0.309 68.573 68.868 0.023 0.000 0.866 29 T HN 0.317 nan 8.240 nan 0.000 0.444 30 D N 0.376 120.844 120.400 0.112 0.000 2.178 30 D HA -0.014 4.626 4.640 0.000 0.000 0.202 30 D C 1.653 178.013 176.300 0.100 0.000 0.974 30 D CA 0.561 54.680 54.000 0.198 0.000 0.841 30 D CB -0.407 40.624 40.800 0.385 0.000 0.953 30 D HN 0.341 nan 8.370 nan 0.000 0.478 31 F N 1.904 121.624 119.950 -0.383 0.000 2.113 31 F HA -0.103 4.424 4.527 0.000 0.000 0.297 31 F C 2.298 177.835 175.800 -0.438 0.000 1.103 31 F CA 1.331 58.789 58.000 -0.904 0.000 1.248 31 F CB 0.046 38.282 39.000 -1.273 0.000 0.999 31 F HN -0.225 nan 8.300 nan 0.000 0.475 32 R N 0.788 121.179 120.500 -0.182 0.000 2.105 32 R HA -0.186 4.154 4.340 0.000 0.000 0.239 32 R C 2.062 178.228 176.300 -0.224 0.000 1.135 32 R CA 1.204 57.188 56.100 -0.193 0.000 0.967 32 R CB -0.836 29.410 30.300 -0.089 0.000 0.861 32 R HN 0.614 nan 8.270 nan 0.000 0.442 33 S N -0.522 115.088 115.700 -0.150 0.000 4.154 33 S HA -0.391 4.079 4.470 0.000 0.000 0.538 33 S C 1.328 175.877 174.600 -0.084 0.000 1.296 33 S CA 2.245 60.392 58.200 -0.088 0.000 3.684 33 S CB -1.313 61.842 63.200 -0.075 0.000 1.955 33 S HN 0.378 nan 8.310 nan 0.000 0.461 34 T N 1.521 116.022 114.554 -0.088 0.000 3.040 34 T HA 0.560 4.910 4.350 0.000 0.000 0.266 34 T C 0.378 175.035 174.700 -0.073 0.000 1.005 34 T CA -0.025 62.037 62.100 -0.064 0.000 0.906 34 T CB -0.531 68.313 68.868 -0.039 0.000 1.082 34 T HN 0.428 nan 8.240 nan 0.000 0.531 35 L N 2.203 123.361 121.223 -0.108 0.000 2.466 35 L HA 0.441 4.781 4.340 0.000 0.000 0.257 35 L C 1.305 178.107 176.870 -0.114 0.000 1.189 35 L CA -0.756 54.020 54.840 -0.107 0.000 0.813 35 L CB 0.628 42.593 42.059 -0.158 0.000 1.118 35 L HN 0.221 nan 8.230 nan 0.000 0.471 36 S N 0.327 115.968 115.700 -0.099 0.000 2.625 36 S HA 0.030 4.500 4.470 0.000 0.000 0.258 36 S C 0.667 175.072 174.600 -0.324 0.000 1.256 36 S CA -0.364 57.733 58.200 -0.171 0.000 0.983 36 S CB 0.393 63.546 63.200 -0.078 0.000 1.032 36 S HN 0.657 nan 8.310 nan 0.000 0.572 37 Q N -0.466 118.949 119.800 -0.642 0.000 2.437 37 Q HA 0.107 4.447 4.340 0.000 0.000 0.210 37 Q C -0.813 174.712 176.000 -0.792 0.000 0.972 37 Q CA 0.833 56.159 55.803 -0.795 0.000 0.903 37 Q CB -0.389 27.744 28.738 -1.008 0.000 0.967 37 Q HN 0.691 nan 8.270 nan 0.000 0.486 38 F N -0.359 119.549 119.950 -0.070 0.000 2.500 38 F HA 0.426 4.954 4.527 0.000 0.000 0.349 38 F C -0.608 175.125 175.800 -0.113 0.000 1.127 38 F CA -1.310 56.613 58.000 -0.129 0.000 0.998 38 F CB 0.946 39.684 39.000 -0.437 0.000 1.237 38 F HN -0.402 nan 8.300 nan 0.000 0.439 39 V N 4.049 123.989 119.914 0.044 0.000 2.328 39 V HA 0.313 4.433 4.120 0.000 0.000 0.278 39 V C -0.451 175.650 176.094 0.011 0.000 1.021 39 V CA -0.927 61.383 62.300 0.017 0.000 0.838 39 V CB 0.326 32.144 31.823 -0.008 0.000 0.999 39 V HN 0.572 nan 8.190 nan 0.000 0.447 40 Y N 4.683 124.939 120.300 -0.073 0.000 2.316 40 Y HA 0.519 5.070 4.550 0.000 0.000 0.324 40 Y C 0.795 176.367 175.900 -0.546 0.000 1.267 40 Y CA -0.233 57.670 58.100 -0.328 0.000 1.311 40 Y CB 1.128 39.258 38.460 -0.549 0.000 1.267 40 Y HN 0.700 nan 8.280 nan 0.000 0.516 41 F N -2.296 117.445 119.950 -0.348 0.000 2.828 41 F HA 0.336 4.864 4.527 0.000 0.000 0.368 41 F C -0.434 175.512 175.800 0.244 0.000 0.877 41 F CA -0.790 57.124 58.000 -0.143 0.000 1.071 41 F CB 0.265 39.138 39.000 -0.212 0.000 1.006 41 F HN 0.285 nan 8.300 nan 0.000 0.598 42 N N 1.995 120.593 118.700 -0.170 0.000 2.424 42 N HA 0.289 5.029 4.740 0.000 0.000 0.271 42 N C -0.748 174.950 175.510 0.312 0.000 0.985 42 N CA -0.457 52.723 53.050 0.217 0.000 0.921 42 N CB 1.023 39.528 38.487 0.030 0.000 1.149 42 N HN 0.047 nan 8.380 nan 0.000 0.492 43 R N 1.625 122.289 120.500 0.275 0.000 2.590 43 R HA 0.062 4.402 4.340 0.000 0.000 0.274 43 R C -0.012 176.314 176.300 0.044 0.000 1.061 43 R CA -0.096 56.047 56.100 0.072 0.000 1.081 43 R CB 0.485 30.779 30.300 -0.010 0.000 0.984 43 R HN 0.505 nan 8.270 nan 0.000 0.448 44 S N 1.065 116.759 115.700 -0.010 0.000 2.549 44 S HA 0.080 4.550 4.470 0.000 0.000 0.279 44 S C 1.388 175.974 174.600 -0.024 0.000 1.321 44 S CA -0.676 57.517 58.200 -0.011 0.000 1.054 44 S CB 0.873 64.055 63.200 -0.030 0.000 0.899 44 S HN 0.391 nan 8.310 nan 0.000 0.497 45 V N 5.541 125.444 119.914 -0.017 0.000 2.500 45 V HA -0.021 4.099 4.120 0.000 0.000 0.243 45 V C 2.114 178.191 176.094 -0.029 0.000 1.039 45 V CA 1.103 63.389 62.300 -0.023 0.000 1.053 45 V CB -0.240 31.571 31.823 -0.020 0.000 0.695 45 V HN 0.788 nan 8.190 nan 0.000 0.463 46 V N 0.132 120.028 119.914 -0.030 0.000 2.719 46 V HA 0.042 4.162 4.120 0.000 0.000 0.252 46 V C 0.745 176.820 176.094 -0.033 0.000 1.065 46 V CA 1.164 63.445 62.300 -0.032 0.000 1.086 46 V CB -0.340 31.462 31.823 -0.035 0.000 0.700 46 V HN 0.544 nan 8.190 nan 0.000 0.467 47 N N 0.901 119.579 118.700 -0.036 0.000 2.841 47 N HA 0.266 5.006 4.740 0.000 0.000 0.257 47 N C -2.858 172.618 175.510 -0.057 0.000 1.396 47 N CA -1.018 52.005 53.050 -0.044 0.000 0.823 47 N CB 1.504 39.964 38.487 -0.044 0.000 1.162 47 N HN 0.281 nan 8.380 nan 0.000 0.503 48 P HA 0.110 nan 4.420 nan 0.000 0.267 48 P C 0.247 177.500 177.300 -0.079 0.000 1.200 48 P CA 0.351 63.413 63.100 -0.063 0.000 0.772 48 P CB 0.764 32.435 31.700 -0.049 0.000 0.855 49 N N -2.512 116.125 118.700 -0.105 0.000 2.980 49 N HA -0.139 4.601 4.740 0.000 0.000 0.213 49 N C 0.044 175.446 175.510 -0.180 0.000 0.892 49 N CA 1.646 54.620 53.050 -0.127 0.000 1.025 49 N CB -1.797 36.636 38.487 -0.089 0.000 1.030 49 N HN 0.680 nan 8.380 nan 0.000 0.585 50 A N -0.580 122.130 122.820 -0.184 0.000 2.346 50 A HA 0.770 5.090 4.320 0.000 0.000 0.313 50 A C -0.533 176.890 177.584 -0.268 0.000 1.140 50 A CA -0.511 51.397 52.037 -0.214 0.000 0.826 50 A CB 0.868 19.791 19.000 -0.129 0.000 1.332 50 A HN 0.104 nan 8.150 nan 0.000 0.457 51 Y N 0.697 120.921 120.300 -0.126 0.000 2.316 51 Y HA 0.306 4.856 4.550 0.000 0.000 0.324 51 Y C 1.162 177.004 175.900 -0.097 0.000 1.267 51 Y CA 0.023 58.063 58.100 -0.100 0.000 1.311 51 Y CB 0.777 39.170 38.460 -0.111 0.000 1.267 51 Y HN 0.896 nan 8.280 nan 0.000 0.516 52 D N -0.517 119.975 120.400 0.153 0.000 2.325 52 D HA -0.078 4.563 4.640 0.000 0.000 0.262 52 D C 0.015 176.431 176.300 0.193 0.000 1.263 52 D CA 0.014 54.079 54.000 0.109 0.000 1.020 52 D CB 0.323 41.174 40.800 0.084 0.000 1.117 52 D HN 0.457 nan 8.370 nan 0.000 0.545 53 D N -1.442 119.092 120.400 0.224 0.000 2.340 53 D HA 0.002 4.642 4.640 0.000 0.000 0.220 53 D C -0.053 176.487 176.300 0.401 0.000 1.039 53 D CA 0.206 54.411 54.000 0.342 0.000 0.866 53 D CB -0.026 40.937 40.800 0.271 0.000 0.913 53 D HN 0.532 nan 8.370 nan 0.000 0.523 54 E N 0.778 121.113 120.200 0.224 0.000 2.200 54 E HA 0.242 4.592 4.350 0.000 0.000 0.283 54 E C -1.067 175.456 176.600 -0.128 0.000 1.015 54 E CA -0.638 55.770 56.400 0.015 0.000 0.819 54 E CB 0.560 30.265 29.700 0.008 0.000 1.081 54 E HN 0.041 nan 8.360 nan 0.000 0.397 55 Y N 2.032 122.198 120.300 -0.223 0.000 2.477 55 Y HA 0.471 5.021 4.550 0.000 0.000 0.347 55 Y C -1.083 174.783 175.900 -0.056 0.000 0.981 55 Y CA -1.453 56.406 58.100 -0.402 0.000 1.033 55 Y CB 0.705 38.527 38.460 -1.064 0.000 1.245 55 Y HN 0.251 nan 8.280 nan 0.000 0.455 56 L N 4.165 125.444 121.223 0.093 0.000 2.410 56 L HA 0.163 4.503 4.340 0.000 0.000 0.273 56 L C -0.660 176.241 176.870 0.052 0.000 1.152 56 L CA -0.645 54.176 54.840 -0.031 0.000 0.855 56 L CB 0.400 42.379 42.059 -0.133 0.000 1.129 56 L HN 0.524 nan 8.230 nan 0.000 0.463 57 L N 3.538 124.755 121.223 -0.010 0.000 2.385 57 L HA 0.062 4.402 4.340 0.000 0.000 0.285 57 L C 1.408 178.233 176.870 -0.076 0.000 1.125 57 L CA 0.502 55.354 54.840 0.020 0.000 0.890 57 L CB 0.361 42.420 42.059 -0.001 0.000 1.251 57 L HN 0.738 nan 8.230 nan 0.000 0.445 58 S N 0.163 115.810 115.700 -0.088 0.000 2.489 58 S HA -0.093 4.377 4.470 0.000 0.000 0.228 58 S C 0.903 175.434 174.600 -0.116 0.000 0.995 58 S CA 0.497 58.639 58.200 -0.098 0.000 0.934 58 S CB -0.292 62.853 63.200 -0.092 0.000 0.771 58 S HN 0.664 nan 8.310 nan 0.000 0.522 59 D N 1.518 121.842 120.400 -0.125 0.000 2.434 59 D HA 0.083 4.723 4.640 0.000 0.000 0.232 59 D C 0.569 176.809 176.300 -0.101 0.000 1.166 59 D CA -0.423 53.511 54.000 -0.110 0.000 0.830 59 D CB -0.499 40.234 40.800 -0.111 0.000 0.960 59 D HN 0.770 nan 8.370 nan 0.000 0.497 60 Q N -0.507 119.219 119.800 -0.123 0.000 2.240 60 Q HA 0.461 4.801 4.340 0.000 0.000 0.260 60 Q C -0.390 175.513 176.000 -0.162 0.000 1.018 60 Q CA -1.066 54.654 55.803 -0.139 0.000 0.898 60 Q CB 1.641 30.276 28.738 -0.172 0.000 1.301 60 Q HN -0.126 nan 8.270 nan 0.000 0.469 61 R N 0.430 120.832 120.500 -0.164 0.000 2.679 61 R HA 0.298 4.638 4.340 0.000 0.000 0.269 61 R C -0.200 175.938 176.300 -0.270 0.000 1.076 61 R CA -0.372 55.626 56.100 -0.170 0.000 1.160 61 R CB 0.340 30.566 30.300 -0.123 0.000 1.054 61 R HN 0.491 nan 8.270 nan 0.000 0.507 62 L N 1.483 122.533 121.223 -0.288 0.000 2.485 62 L HA 0.110 4.450 4.340 0.000 0.000 0.275 62 L C 0.755 177.231 176.870 -0.656 0.000 1.207 62 L CA 0.286 54.850 54.840 -0.459 0.000 0.855 62 L CB 0.227 42.030 42.059 -0.427 0.000 1.114 62 L HN 0.790 nan 8.230 nan 0.000 0.485 63 T N -1.225 112.857 114.554 -0.787 0.000 2.926 63 T HA 0.618 4.968 4.350 0.000 0.000 0.289 63 T C -0.890 173.202 174.700 -1.015 0.000 1.054 63 T CA -0.823 60.769 62.100 -0.847 0.000 1.015 63 T CB 1.356 69.862 68.868 -0.602 0.000 1.167 63 T HN 0.246 nan 8.240 nan 0.000 0.526 64 Y N -0.620 119.464 120.300 -0.360 0.000 2.409 64 Y HA 0.621 5.171 4.550 0.000 0.000 0.343 64 Y C -0.464 175.201 175.900 -0.393 0.000 0.973 64 Y CA -1.196 56.644 58.100 -0.434 0.000 1.064 64 Y CB 2.208 40.259 38.460 -0.682 0.000 1.207 64 Y HN 0.478 nan 8.280 nan 0.000 0.452 65 V N 4.043 123.849 119.914 -0.180 0.000 2.378 65 V HA 0.291 4.411 4.120 0.000 0.000 0.288 65 V C -0.942 175.125 176.094 -0.046 0.000 1.016 65 V CA -1.184 61.096 62.300 -0.034 0.000 0.840 65 V CB 0.532 32.374 31.823 0.031 0.000 0.994 65 V HN 0.598 nan 8.190 nan 0.000 0.431 66 Y N 4.350 124.810 120.300 0.266 0.000 2.316 66 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 66 Y C 0.434 176.579 175.900 0.408 0.000 1.083 66 Y CA -0.269 58.001 58.100 0.283 0.000 1.206 66 Y CB 1.599 40.129 38.460 0.117 0.000 1.195 66 Y HN 0.554 nan 8.280 nan 0.000 0.497 67 V N -0.858 119.333 119.914 0.461 0.000 3.181 67 V HA 0.623 4.743 4.120 0.000 0.000 0.308 67 V C -1.026 175.286 176.094 0.364 0.000 1.214 67 V CA -1.365 61.154 62.300 0.366 0.000 1.053 67 V CB 1.935 33.900 31.823 0.236 0.000 1.069 67 V HN 0.657 nan 8.190 nan 0.000 0.441 68 D N -0.449 120.114 120.400 0.271 0.000 2.383 68 D HA 0.250 4.890 4.640 0.000 0.000 0.248 68 D C 0.846 177.150 176.300 0.007 0.000 1.170 68 D CA 0.034 54.166 54.000 0.220 0.000 0.977 68 D CB 1.086 41.987 40.800 0.167 0.000 1.120 68 D HN 0.839 nan 8.370 nan 0.000 0.481 69 E N -0.434 119.582 120.200 -0.306 0.000 2.077 69 E HA -0.164 4.186 4.350 0.000 0.000 0.193 69 E C 1.845 178.231 176.600 -0.356 0.000 0.989 69 E CA 0.904 56.793 56.400 -0.852 0.000 0.800 69 E CB 0.045 29.028 29.700 -1.194 0.000 0.746 69 E HN 0.354 nan 8.360 nan 0.000 0.452 70 V N 0.661 120.475 119.914 -0.166 0.000 2.261 70 V HA -0.280 3.840 4.120 0.000 0.000 0.246 70 V C 2.355 178.451 176.094 0.003 0.000 1.047 70 V CA 2.277 64.540 62.300 -0.061 0.000 1.015 70 V CB -0.774 31.044 31.823 -0.008 0.000 0.642 70 V HN 0.402 nan 8.190 nan 0.000 0.446 71 T N 0.303 114.896 114.554 0.065 0.000 2.833 71 T HA -0.154 4.197 4.350 0.000 0.000 0.269 71 T C 1.986 176.715 174.700 0.050 0.000 1.054 71 T CA 1.460 63.640 62.100 0.133 0.000 1.135 71 T CB -0.401 68.604 68.868 0.229 0.000 0.869 71 T HN 0.574 nan 8.240 nan 0.000 0.466 72 A N 1.340 124.158 122.820 -0.003 0.000 1.930 72 A HA -0.133 4.187 4.320 0.000 0.000 0.217 72 A C 2.306 179.860 177.584 -0.050 0.000 1.175 72 A CA 1.292 53.310 52.037 -0.031 0.000 0.627 72 A CB -0.503 18.458 19.000 -0.065 0.000 0.815 72 A HN 0.534 nan 8.150 nan 0.000 0.443 73 Q N -1.063 118.695 119.800 -0.071 0.000 2.016 73 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 73 Q C 2.140 178.129 176.000 -0.019 0.000 0.978 73 Q CA 1.379 57.150 55.803 -0.052 0.000 0.833 73 Q CB -0.368 28.332 28.738 -0.063 0.000 0.895 73 Q HN 0.579 nan 8.270 nan 0.000 0.427 74 L N 0.452 121.675 121.223 -0.001 0.000 1.970 74 L HA -0.226 4.114 4.340 0.000 0.000 0.212 74 L C 2.180 179.044 176.870 -0.010 0.000 1.071 74 L CA 1.960 56.805 54.840 0.008 0.000 0.751 74 L CB -0.705 41.376 42.059 0.037 0.000 0.889 74 L HN 0.285 nan 8.230 nan 0.000 0.432 75 C N -0.316 118.972 119.300 -0.021 0.000 2.518 75 C HA 0.098 4.558 4.460 0.000 0.000 0.279 75 C C 2.786 177.784 174.990 0.014 0.000 1.279 75 C CA 0.313 59.319 59.018 -0.021 0.000 1.703 75 C CB -1.805 25.912 27.740 -0.038 0.000 2.072 75 C HN 0.759 nan 8.230 nan 0.000 0.487 76 G N 0.733 109.537 108.800 0.007 0.000 2.469 76 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 76 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 76 G C 1.402 176.317 174.900 0.025 0.000 1.150 76 G CA 0.885 45.993 45.100 0.015 0.000 0.763 76 G HN 0.570 nan 8.290 nan 0.000 0.561 77 L N -0.070 121.160 121.223 0.012 0.000 2.567 77 L HA 0.243 4.583 4.340 0.000 0.000 0.225 77 L C 1.202 178.089 176.870 0.029 0.000 1.119 77 L CA 0.148 54.994 54.840 0.010 0.000 0.871 77 L CB 0.116 42.172 42.059 -0.006 0.000 1.036 77 L HN 0.123 nan 8.230 nan 0.000 0.459 78 N N 0.806 119.533 118.700 0.045 0.000 2.241 78 N HA 0.160 4.900 4.740 0.000 0.000 0.238 78 N C -0.443 175.135 175.510 0.115 0.000 1.244 78 N CA -0.138 52.950 53.050 0.063 0.000 0.880 78 N CB 0.822 39.333 38.487 0.041 0.000 1.179 78 N HN 0.115 nan 8.380 nan 0.000 0.513 79 R N 0.619 121.202 120.500 0.140 0.000 3.264 79 R HA -0.151 4.189 4.340 0.000 0.000 0.251 79 R C -0.874 175.564 176.300 0.230 0.000 0.971 79 R CA 0.615 56.840 56.100 0.208 0.000 0.658 79 R CB -2.059 28.431 30.300 0.316 0.000 1.095 79 R HN 0.255 nan 8.270 nan 0.000 0.443 80 L N 0.410 121.714 121.223 0.137 0.000 2.354 80 L HA 0.679 5.019 4.340 0.000 0.000 0.264 80 L C -0.594 176.305 176.870 0.049 0.000 1.008 80 L CA -1.336 53.565 54.840 0.102 0.000 0.819 80 L CB 1.812 43.881 42.059 0.018 0.000 1.339 80 L HN -0.005 nan 8.230 nan 0.000 0.420 81 L N 4.332 125.569 121.223 0.024 0.000 2.362 81 L HA 0.727 5.067 4.340 0.000 0.000 0.275 81 L C -2.587 174.232 176.870 -0.085 0.000 0.998 81 L CA -1.519 53.283 54.840 -0.063 0.000 0.820 81 L CB 2.056 43.983 42.059 -0.219 0.000 1.270 81 L HN 0.233 nan 8.230 nan 0.000 0.415 82 P HA 0.354 nan 4.420 nan 0.000 0.287 82 P C -1.135 176.194 177.300 0.049 0.000 1.270 82 P CA -0.567 62.488 63.100 -0.075 0.000 0.844 82 P CB 1.492 33.164 31.700 -0.047 0.000 1.068 83 S N 1.253 117.027 115.700 0.122 0.000 2.585 83 S HA 0.203 4.673 4.470 0.000 0.000 0.273 83 S C 0.605 175.286 174.600 0.134 0.000 1.339 83 S CA -0.276 58.014 58.200 0.148 0.000 1.028 83 S CB -0.278 63.041 63.200 0.198 0.000 0.906 83 S HN 0.578 nan 8.310 nan 0.000 0.528 84 N N -0.710 118.052 118.700 0.104 0.000 2.240 84 N HA 0.199 4.939 4.740 0.000 0.000 0.240 84 N C -0.795 174.745 175.510 0.051 0.000 1.277 84 N CA -0.268 52.780 53.050 -0.004 0.000 0.873 84 N CB 0.323 38.795 38.487 -0.025 0.000 1.222 84 N HN 0.671 nan 8.380 nan 0.000 0.507 85 S N -1.573 114.190 115.700 0.105 0.000 2.615 85 S HA 0.708 5.178 4.470 0.000 0.000 0.269 85 S C -3.295 171.325 174.600 0.033 0.000 1.161 85 S CA -1.122 57.147 58.200 0.114 0.000 0.817 85 S CB 2.281 65.644 63.200 0.272 0.000 1.131 85 S HN -0.086 nan 8.310 nan 0.000 0.467 86 P HA 0.499 nan 4.420 nan 0.000 0.275 86 P C 0.256 177.457 177.300 -0.164 0.000 1.266 86 P CA 0.575 63.593 63.100 -0.137 0.000 0.793 86 P CB 0.030 31.643 31.700 -0.145 0.000 1.074 87 A N -0.702 121.915 122.820 -0.338 0.000 2.783 87 A HA -0.220 4.100 4.320 0.000 0.000 0.292 87 A C 0.521 178.030 177.584 -0.125 0.000 1.495 87 A CA 0.933 52.770 52.037 -0.334 0.000 0.787 87 A CB -2.952 15.987 19.000 -0.102 0.000 1.017 87 A HN 0.512 nan 8.150 nan 0.000 0.516 88 F N -4.516 115.475 119.950 0.068 0.000 3.018 88 F HA -0.203 4.324 4.527 0.000 0.000 0.287 88 F C 1.230 177.069 175.800 0.064 0.000 0.813 88 F CA 0.636 58.679 58.000 0.073 0.000 1.209 88 F CB -1.711 37.336 39.000 0.079 0.000 1.321 88 F HN 1.136 nan 8.300 nan 0.000 0.477 89 G N 0.619 109.525 108.800 0.177 0.000 2.415 89 G HA2 0.541 4.501 3.960 0.000 0.000 0.269 89 G HA3 0.541 4.501 3.960 0.000 0.000 0.269 89 G C -0.286 174.694 174.900 0.134 0.000 1.209 89 G CA -0.095 45.111 45.100 0.176 0.000 0.835 89 G HN 0.098 nan 8.290 nan 0.000 0.534 90 T N 1.436 116.013 114.554 0.039 0.000 2.815 90 T HA 0.387 4.737 4.350 0.000 0.000 0.289 90 T C -0.131 174.633 174.700 0.107 0.000 1.000 90 T CA -0.317 61.822 62.100 0.065 0.000 0.958 90 T CB 1.596 70.462 68.868 -0.002 0.000 0.944 90 T HN 0.296 nan 8.240 nan 0.000 0.442 91 V N 3.173 123.206 119.914 0.198 0.000 2.407 91 V HA 0.773 4.893 4.120 0.000 0.000 0.278 91 V C 0.335 176.620 176.094 0.319 0.000 1.037 91 V CA -0.524 61.918 62.300 0.238 0.000 0.900 91 V CB 0.943 32.910 31.823 0.240 0.000 0.983 91 V HN 1.076 nan 8.190 nan 0.000 0.459 92 A N 3.833 126.831 122.820 0.296 0.000 2.386 92 A HA 0.951 5.271 4.320 0.000 0.000 0.308 92 A C -0.290 177.286 177.584 -0.014 0.000 1.128 92 A CA -0.615 51.484 52.037 0.103 0.000 0.789 92 A CB 2.291 21.244 19.000 -0.079 0.000 1.325 92 A HN 0.710 nan 8.150 nan 0.000 0.437 93 T N -0.735 113.677 114.554 -0.237 0.000 2.923 93 T HA 0.626 4.976 4.350 0.000 0.000 0.311 93 T C 0.027 174.589 174.700 -0.231 0.000 1.183 93 T CA 0.288 62.092 62.100 -0.494 0.000 1.020 93 T CB 1.171 69.112 68.868 -1.544 0.000 1.165 93 T HN 1.795 nan 8.240 nan 0.000 0.482 97 P HA -0.064 nan 4.420 nan 0.000 0.223 97 P C 0.733 177.817 177.300 -0.359 0.000 1.144 97 P CA 1.034 63.743 63.100 -0.651 0.000 0.783 97 P CB -0.141 31.086 31.700 -0.787 0.000 0.771 98 W N -2.454 118.667 121.300 -0.298 0.000 3.220 98 W HA 0.387 5.047 4.660 0.000 0.000 0.328 98 W C 1.251 177.667 176.519 -0.172 0.000 1.205 98 W CA -0.369 56.862 57.345 -0.190 0.000 1.773 98 W CB -1.245 28.125 29.460 -0.150 0.000 1.086 98 W HN -0.209 nan 8.180 nan 0.000 0.622 99 L N 1.444 122.393 121.223 -0.456 0.000 2.005 99 L HA 0.234 4.574 4.340 0.000 0.000 0.207 99 L C 0.783 177.540 176.870 -0.188 0.000 1.072 99 L CA 1.775 56.429 54.840 -0.309 0.000 0.744 99 L CB -0.475 41.270 42.059 -0.524 0.000 0.895 99 L HN 0.011 nan 8.230 nan 0.000 0.433 100 L N -0.163 120.918 121.223 -0.237 0.000 2.319 100 L HA 0.336 4.676 4.340 0.000 0.000 0.267 100 L C -0.664 176.120 176.870 -0.144 0.000 1.011 100 L CA -1.129 53.606 54.840 -0.174 0.000 0.818 100 L CB 1.353 43.288 42.059 -0.207 0.000 1.316 100 L HN 0.161 nan 8.230 nan 0.000 0.432 101 D N 0.853 121.197 120.400 -0.093 0.000 2.362 101 D HA 0.096 4.736 4.640 0.000 0.000 0.242 101 D C -2.167 174.074 176.300 -0.099 0.000 1.132 101 D CA -1.407 52.555 54.000 -0.064 0.000 0.907 101 D CB 1.674 42.463 40.800 -0.019 0.000 1.195 101 D HN 0.199 nan 8.370 nan 0.000 0.429 102 P HA -0.130 nan 4.420 nan 0.000 0.221 102 P C 1.449 178.701 177.300 -0.079 0.000 1.145 102 P CA 1.226 64.263 63.100 -0.106 0.000 0.795 102 P CB 0.182 31.848 31.700 -0.057 0.000 0.775 103 Q N -0.188 119.587 119.800 -0.042 0.000 2.050 103 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 103 Q C 0.830 176.787 176.000 -0.073 0.000 0.980 103 Q CA 1.103 56.883 55.803 -0.039 0.000 0.840 103 Q CB -0.221 28.507 28.738 -0.017 0.000 0.898 103 Q HN 0.473 nan 8.270 nan 0.000 0.424 107 A N 1.223 123.954 122.820 -0.148 0.000 1.933 107 A HA 0.030 4.350 4.320 0.000 0.000 0.218 107 A C 1.961 179.440 177.584 -0.174 0.000 1.175 107 A CA 1.287 53.242 52.037 -0.137 0.000 0.628 107 A CB -0.751 18.188 19.000 -0.103 0.000 0.814 107 A HN 0.415 nan 8.150 nan 0.000 0.444 108 I N -0.610 119.840 120.570 -0.201 0.000 2.163 108 I HA -0.231 3.939 4.170 0.000 0.000 0.240 108 I C 2.400 178.315 176.117 -0.336 0.000 1.081 108 I CA 1.129 62.271 61.300 -0.263 0.000 1.353 108 I CB -0.446 37.419 38.000 -0.224 0.000 1.054 108 I HN 0.288 nan 8.210 nan 0.000 0.407 109 L N 0.198 121.227 121.223 -0.322 0.000 2.042 109 L HA -0.264 4.076 4.340 0.000 0.000 0.210 109 L C 2.714 179.470 176.870 -0.189 0.000 1.076 109 L CA 1.524 56.157 54.840 -0.345 0.000 0.749 109 L CB -0.703 40.911 42.059 -0.743 0.000 0.893 109 L HN 0.321 nan 8.230 nan 0.000 0.432 110 Q N -0.587 119.065 119.800 -0.247 0.000 2.135 110 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 110 Q C 2.244 178.144 176.000 -0.166 0.000 0.981 110 Q CA 1.711 57.270 55.803 -0.407 0.000 0.856 110 Q CB -0.124 28.327 28.738 -0.479 0.000 0.902 110 Q HN 0.402 nan 8.270 nan 0.000 0.425 111 Q N 0.058 119.778 119.800 -0.133 0.000 2.172 111 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 111 Q C 1.848 177.812 176.000 -0.060 0.000 0.964 111 Q CA 1.415 57.171 55.803 -0.079 0.000 0.855 111 Q CB 0.086 28.749 28.738 -0.125 0.000 0.918 111 Q HN 0.146 nan 8.270 nan 0.000 0.444 112 S N -1.259 114.371 115.700 -0.116 0.000 2.395 112 S HA 0.056 4.526 4.470 0.000 0.000 0.225 112 S C 0.247 174.949 174.600 0.170 0.000 1.027 112 S CA 0.561 58.716 58.200 -0.075 0.000 0.965 112 S CB 0.204 63.223 63.200 -0.303 0.000 0.812 112 S HN 0.394 nan 8.310 nan 0.000 0.482 113 C N 1.525 120.958 119.300 0.222 0.000 2.441 113 C HA 0.765 5.225 4.460 0.000 0.000 0.318 113 C C 1.060 176.248 174.990 0.329 0.000 1.222 113 C CA -1.660 57.560 59.018 0.337 0.000 1.474 113 C CB 0.609 28.612 27.740 0.439 0.000 2.125 113 C HN 0.466 nan 8.230 nan 0.000 0.479 114 G N 1.524 110.435 108.800 0.184 0.000 2.621 114 G HA2 0.449 4.409 3.960 0.000 0.000 0.271 114 G HA3 0.449 4.409 3.960 0.000 0.000 0.271 114 G C -0.601 174.292 174.900 -0.011 0.000 1.236 114 G CA -0.240 44.889 45.100 0.047 0.000 0.958 114 G HN 0.811 nan 8.290 nan 0.000 0.512 115 Q N -1.125 118.567 119.800 -0.180 0.000 2.227 115 Q HA 0.498 4.838 4.340 0.000 0.000 0.245 115 Q C 0.706 176.630 176.000 -0.127 0.000 0.926 115 Q CA 0.165 55.859 55.803 -0.181 0.000 0.895 115 Q CB 1.646 30.221 28.738 -0.272 0.000 1.230 115 Q HN 1.042 nan 8.270 nan 0.000 0.450 116 G N 0.525 109.258 108.800 -0.113 0.000 2.260 116 G HA2 -0.151 3.809 3.960 0.000 0.000 0.179 116 G HA3 -0.151 3.809 3.960 0.000 0.000 0.179 116 G C 0.298 175.149 174.900 -0.081 0.000 1.002 116 G CA -0.425 44.615 45.100 -0.101 0.000 0.677 116 G HN 0.847 nan 8.290 nan 0.000 0.486 117 G N -0.823 107.947 108.800 -0.051 0.000 2.532 117 G HA2 0.530 4.491 3.960 0.000 0.000 0.291 117 G HA3 0.530 4.491 3.960 0.000 0.000 0.291 117 G C 0.671 175.605 174.900 0.057 0.000 1.349 117 G CA 0.019 45.132 45.100 0.021 0.000 1.038 117 G HN 0.360 nan 8.290 nan 0.000 0.518 118 F N -0.464 119.490 119.950 0.006 0.000 2.146 118 F HA 0.073 4.600 4.527 0.000 0.000 0.298 118 F C 1.267 177.057 175.800 -0.016 0.000 1.096 118 F CA 0.932 58.943 58.000 0.019 0.000 1.275 118 F CB 0.189 39.216 39.000 0.046 0.000 1.008 118 F HN 0.030 nan 8.300 nan 0.000 0.480 119 V N 1.656 121.645 119.914 0.124 0.000 2.439 119 V HA 0.203 4.323 4.120 0.000 0.000 0.282 119 V C -0.584 175.349 176.094 -0.270 0.000 1.039 119 V CA -0.702 61.556 62.300 -0.070 0.000 0.913 119 V CB 1.224 32.986 31.823 -0.101 0.000 0.983 119 V HN 0.202 nan 8.190 nan 0.000 0.460 120 N N 3.116 121.652 118.700 -0.273 0.000 2.569 120 N HA 0.304 5.044 4.740 0.000 0.000 0.254 120 N C 0.221 175.587 175.510 -0.240 0.000 1.004 120 N CA -0.464 52.395 53.050 -0.320 0.000 0.904 120 N CB 0.726 38.930 38.487 -0.472 0.000 1.165 120 N HN 0.567 nan 8.380 nan 0.000 0.513 121 Y N 1.138 121.456 120.300 0.030 0.000 2.569 121 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 121 Y C 1.677 177.518 175.900 -0.100 0.000 1.144 121 Y CA 0.634 58.726 58.100 -0.014 0.000 1.321 121 Y CB 0.126 38.562 38.460 -0.040 0.000 0.982 121 Y HN 0.614 nan 8.280 nan 0.000 0.558 122 H N -1.437 117.635 119.070 0.004 0.000 2.559 122 H HA -0.065 4.491 4.556 0.000 0.000 0.273 122 H C 1.017 176.374 175.328 0.049 0.000 1.000 122 H CA 0.716 56.761 56.048 -0.005 0.000 1.195 122 H CB 0.145 29.874 29.762 -0.054 0.000 1.368 122 H HN 0.526 nan 8.280 nan 0.000 0.592 123 H N 0.172 119.334 119.070 0.152 0.000 2.555 123 H HA 0.167 4.723 4.556 0.000 0.000 0.269 123 H C 1.507 176.889 175.328 0.089 0.000 0.988 123 H CA 0.759 56.866 56.048 0.098 0.000 1.178 123 H CB 0.275 30.080 29.762 0.072 0.000 1.373 123 H HN 0.554 nan 8.280 nan 0.000 0.588 124 G N -0.067 108.851 108.800 0.196 0.000 2.525 124 G HA2 -0.175 3.785 3.960 0.000 0.000 0.685 124 G HA3 -0.175 3.785 3.960 0.000 0.000 0.685 124 G C -1.948 173.034 174.900 0.137 0.000 1.290 124 G CA -0.452 44.725 45.100 0.129 0.000 0.915 124 G HN -0.013 nan 8.290 nan 0.000 0.548 125 P HA -0.087 nan 4.420 nan 0.000 0.218 125 P C 2.213 179.600 177.300 0.144 0.000 1.146 125 P CA 2.517 65.670 63.100 0.089 0.000 0.813 125 P CB -0.071 31.666 31.700 0.062 0.000 0.778 126 S N -0.892 114.908 115.700 0.167 0.000 2.440 126 S HA -0.173 4.297 4.470 0.000 0.000 0.238 126 S C 1.818 176.566 174.600 0.248 0.000 1.010 126 S CA 1.889 60.214 58.200 0.208 0.000 0.972 126 S CB -2.053 61.253 63.200 0.177 0.000 0.774 126 S HN 0.324 nan 8.310 nan 0.000 0.501 127 T N 0.412 115.120 114.554 0.258 0.000 3.113 127 T HA 0.051 4.401 4.350 0.000 0.000 0.263 127 T C 0.999 175.957 174.700 0.430 0.000 1.143 127 T CA 0.734 63.028 62.100 0.323 0.000 1.090 127 T CB -0.644 68.424 68.868 0.333 0.000 0.922 127 T HN 0.765 nan 8.240 nan 0.000 0.521 128 N N -0.327 118.572 118.700 0.331 0.000 2.305 128 N HA 0.136 4.877 4.740 0.000 0.000 0.248 128 N C 0.368 176.017 175.510 0.231 0.000 1.290 128 N CA -0.342 52.894 53.050 0.310 0.000 0.873 128 N CB 0.474 38.990 38.487 0.048 0.000 1.261 128 N HN 0.182 nan 8.380 nan 0.000 0.504 129 S N -0.094 115.748 115.700 0.236 0.000 2.558 129 S HA 0.274 4.744 4.470 0.000 0.000 0.217 129 S C -0.306 174.188 174.600 -0.177 0.000 0.975 129 S CA 0.201 58.403 58.200 0.005 0.000 0.912 129 S CB -0.055 63.215 63.200 0.115 0.000 0.776 129 S HN 0.263 nan 8.310 nan 0.000 0.526 130 F N 0.473 120.504 119.950 0.136 0.000 2.654 130 F HA 0.676 5.203 4.527 0.000 0.000 0.334 130 F C -0.562 175.358 175.800 0.201 0.000 1.078 130 F CA -1.889 56.175 58.000 0.106 0.000 0.986 130 F CB 1.353 40.365 39.000 0.020 0.000 1.362 130 F HN 0.050 nan 8.300 nan 0.000 0.498 131 F N -0.222 119.832 119.950 0.173 0.000 2.613 131 F HA 0.816 5.343 4.527 0.000 0.000 0.310 131 F C -2.236 173.577 175.800 0.023 0.000 1.085 131 F CA -1.488 56.491 58.000 -0.036 0.000 0.945 131 F CB 1.072 39.922 39.000 -0.249 0.000 1.298 131 F HN 0.216 nan 8.300 nan 0.000 0.455 132 L N 3.240 124.547 121.223 0.140 0.000 2.296 132 L HA 0.807 5.147 4.340 0.000 0.000 0.286 132 L C -0.090 176.891 176.870 0.186 0.000 1.023 132 L CA -1.187 53.708 54.840 0.091 0.000 0.812 132 L CB 1.665 43.737 42.059 0.022 0.000 1.223 132 L HN 0.968 nan 8.230 nan 0.000 0.421 133 A N 5.633 128.576 122.820 0.205 0.000 2.274 133 A HA 0.833 5.153 4.320 0.000 0.000 0.309 133 A C -0.440 177.034 177.584 -0.184 0.000 1.226 133 A CA -0.432 51.594 52.037 -0.018 0.000 0.853 133 A CB 0.563 19.647 19.000 0.140 0.000 1.146 133 A HN 0.751 nan 8.150 nan 0.000 0.518 134 I N -0.066 120.295 120.570 -0.349 0.000 2.969 134 I HA 0.697 4.867 4.170 0.000 0.000 0.307 134 I C -0.930 174.911 176.117 -0.460 0.000 1.149 134 I CA -1.057 60.029 61.300 -0.356 0.000 1.008 134 I CB 1.675 39.528 38.000 -0.245 0.000 1.232 134 I HN 0.494 nan 8.210 nan 0.000 0.435 138 Q N 0.786 120.422 119.800 -0.274 0.000 2.436 138 Q HA 0.345 4.685 4.340 0.000 0.000 0.209 138 Q C 1.523 177.456 176.000 -0.111 0.000 0.965 138 Q CA 1.058 56.726 55.803 -0.225 0.000 0.910 138 Q CB -0.900 27.602 28.738 -0.393 0.000 0.980 138 Q HN 0.666 nan 8.270 nan 0.000 0.491 139 L N -0.776 120.375 121.223 -0.120 0.000 2.395 139 L HA 0.127 4.467 4.340 0.000 0.000 0.218 139 L C 0.075 176.850 176.870 -0.157 0.000 1.130 139 L CA -0.087 54.631 54.840 -0.203 0.000 0.826 139 L CB -0.189 41.637 42.059 -0.388 0.000 0.941 139 L HN 0.143 nan 8.230 nan 0.000 0.451 140 F N 1.504 121.403 119.950 -0.085 0.000 2.467 140 F HA 0.261 4.788 4.527 0.000 0.000 0.362 140 F C 0.562 176.392 175.800 0.050 0.000 1.090 140 F CA -0.565 57.421 58.000 -0.023 0.000 1.202 140 F CB 0.518 39.482 39.000 -0.059 0.000 1.113 140 F HN -0.129 nan 8.300 nan 0.000 0.541 141 I N 0.781 121.492 120.570 0.235 0.000 2.603 141 I HA 0.593 4.763 4.170 0.000 0.000 0.300 141 I C -0.279 175.975 176.117 0.229 0.000 1.017 141 I CA -1.307 60.114 61.300 0.202 0.000 1.098 141 I CB 1.753 39.814 38.000 0.101 0.000 1.279 141 I HN 0.458 nan 8.210 nan 0.000 0.437 142 R N 4.485 125.069 120.500 0.142 0.000 2.401 142 R HA 0.340 4.680 4.340 0.000 0.000 0.299 142 R C 0.642 176.892 176.300 -0.083 0.000 1.064 142 R CA 0.133 56.141 56.100 -0.153 0.000 1.000 142 R CB 0.596 30.776 30.300 -0.199 0.000 0.973 142 R HN 0.948 nan 8.270 nan 0.000 0.438 143 I N 0.010 120.516 120.570 -0.107 0.000 4.032 143 I HA 0.364 4.534 4.170 0.000 0.000 0.313 143 I C 0.455 176.567 176.117 -0.007 0.000 1.272 143 I CA -0.237 61.054 61.300 -0.015 0.000 1.307 143 I CB 0.389 38.383 38.000 -0.010 0.000 1.155 143 I HN 0.433 nan 8.210 nan 0.000 0.431 144 R N 0.184 120.673 120.500 -0.018 0.000 2.690 144 R HA 0.480 4.820 4.340 0.000 0.000 0.269 144 R C -1.535 174.807 176.300 0.070 0.000 1.037 144 R CA -0.424 55.686 56.100 0.016 0.000 0.877 144 R CB 2.230 32.513 30.300 -0.028 0.000 1.255 144 R HN 0.035 nan 8.270 nan 0.000 0.467 145 T N 1.515 116.109 114.554 0.067 0.000 2.812 145 T HA 0.333 4.683 4.350 0.000 0.000 0.282 145 T C -1.469 173.314 174.700 0.138 0.000 0.990 145 T CA -0.702 61.465 62.100 0.112 0.000 0.960 145 T CB 1.315 70.208 68.868 0.041 0.000 0.948 145 T HN 0.322 nan 8.240 nan 0.000 0.438 146 D N 2.268 122.821 120.400 0.255 0.000 2.303 146 D HA 0.408 5.049 4.640 0.000 0.000 0.236 146 D C -0.370 176.071 176.300 0.234 0.000 1.068 146 D CA -0.326 53.805 54.000 0.218 0.000 0.830 146 D CB 1.673 42.651 40.800 0.298 0.000 1.109 146 D HN 0.184 nan 8.370 nan 0.000 0.496 147 V N 4.177 124.175 119.914 0.140 0.000 2.406 147 V HA 0.368 4.488 4.120 0.000 0.000 0.272 147 V C 0.402 176.582 176.094 0.143 0.000 1.043 147 V CA -0.392 61.984 62.300 0.127 0.000 0.915 147 V CB 0.696 32.554 31.823 0.059 0.000 0.988 147 V HN 0.391 nan 8.190 nan 0.000 0.466 148 I N 5.534 126.233 120.570 0.215 0.000 2.447 148 I HA 0.498 4.668 4.170 0.000 0.000 0.287 148 I C 0.479 176.688 176.117 0.154 0.000 1.023 148 I CA -0.826 60.573 61.300 0.164 0.000 1.083 148 I CB 1.597 39.675 38.000 0.131 0.000 1.245 148 I HN 0.581 nan 8.210 nan 0.000 0.434 149 R N 4.376 124.927 120.500 0.085 0.000 3.322 149 R HA -0.231 4.109 4.340 0.000 0.000 0.253 149 R C 0.949 177.282 176.300 0.056 0.000 0.987 149 R CA 0.659 56.797 56.100 0.064 0.000 0.666 149 R CB -1.759 28.581 30.300 0.065 0.000 1.072 149 R HN 1.227 nan 8.270 nan 0.000 0.447 150 G N -0.439 108.387 108.800 0.044 0.000 2.179 150 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 150 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 150 G C -0.028 174.870 174.900 -0.003 0.000 0.977 150 G CA 0.667 45.778 45.100 0.019 0.000 0.641 150 G HN 0.534 nan 8.290 nan 0.000 0.533 151 Q N 0.228 120.029 119.800 0.001 0.000 2.316 151 Q HA 0.581 4.921 4.340 0.000 0.000 0.264 151 Q C 0.426 176.315 176.000 -0.185 0.000 0.987 151 Q CA -0.195 55.533 55.803 -0.125 0.000 0.852 151 Q CB 1.288 29.918 28.738 -0.180 0.000 1.287 151 Q HN 0.512 nan 8.270 nan 0.000 0.448 152 G N 2.742 111.398 108.800 -0.241 0.000 2.353 152 G HA2 0.383 4.343 3.960 0.000 0.000 0.284 152 G HA3 0.383 4.343 3.960 0.000 0.000 0.284 152 G C -1.404 173.281 174.900 -0.358 0.000 1.172 152 G CA -0.098 44.907 45.100 -0.159 0.000 0.854 152 G HN 0.533 nan 8.290 nan 0.000 0.485 153 Y N 0.770 121.086 120.300 0.028 0.000 2.341 153 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 153 Y C 0.945 176.844 175.900 -0.002 0.000 0.965 153 Y CA -0.707 57.388 58.100 -0.007 0.000 1.108 153 Y CB 2.068 40.502 38.460 -0.044 0.000 1.180 153 Y HN 0.716 nan 8.280 nan 0.000 0.458 154 G N 1.891 110.724 108.800 0.056 0.000 2.442 154 G HA2 0.251 4.211 3.960 0.000 0.000 0.249 154 G HA3 0.251 4.211 3.960 0.000 0.000 0.249 154 G C -1.405 173.340 174.900 -0.258 0.000 1.263 154 G CA -0.341 44.688 45.100 -0.119 0.000 0.846 154 G HN 0.605 nan 8.290 nan 0.000 0.555 155 W N 0.413 121.510 121.300 -0.339 0.000 2.606 155 W HA 0.647 5.307 4.660 0.000 0.000 0.332 155 W C -0.937 175.309 176.519 -0.455 0.000 1.052 155 W CA -0.411 56.807 57.345 -0.211 0.000 1.223 155 W CB 1.655 31.046 29.460 -0.115 0.000 1.383 155 W HN 0.423 nan 8.180 nan 0.000 0.524 156 Y N 1.145 121.542 120.300 0.163 0.000 2.545 156 Y HA 0.756 5.306 4.550 0.000 0.000 0.348 156 Y C 0.013 175.996 175.900 0.138 0.000 1.002 156 Y CA -1.732 56.451 58.100 0.137 0.000 1.039 156 Y CB 1.961 40.499 38.460 0.129 0.000 1.271 156 Y HN 0.438 nan 8.280 nan 0.000 0.467 157 A N 2.482 125.421 122.820 0.198 0.000 2.374 157 A HA 0.745 5.065 4.320 0.000 0.000 0.305 157 A C -1.212 176.261 177.584 -0.186 0.000 1.053 157 A CA -0.946 51.056 52.037 -0.058 0.000 0.726 157 A CB 1.471 20.222 19.000 -0.414 0.000 1.229 157 A HN 0.776 nan 8.150 nan 0.000 0.431 158 R N 3.340 123.501 120.500 -0.564 0.000 2.229 158 R HA 0.605 4.945 4.340 0.000 0.000 0.332 158 R C -0.108 176.011 176.300 -0.301 0.000 0.989 158 R CA -0.242 55.384 56.100 -0.790 0.000 0.842 158 R CB -0.151 29.218 30.300 -1.551 0.000 1.119 158 R HN 0.905 nan 8.270 nan 0.000 0.456 159 L N 2.312 123.434 121.223 -0.168 0.000 7.187 159 L HA -0.408 3.932 4.340 0.000 0.000 0.053 159 L C 0.938 177.905 176.870 0.162 0.000 1.569 159 L CA 1.225 56.077 54.840 0.019 0.000 1.592 159 L CB -2.057 40.051 42.059 0.082 0.000 2.792 159 L HN 1.039 nan 8.230 nan 0.000 1.114 160 G N -0.588 108.324 108.800 0.188 0.000 2.741 160 G HA2 -0.209 3.751 3.960 0.000 0.000 0.222 160 G HA3 -0.209 3.751 3.960 0.000 0.000 0.222 160 G C -0.537 174.408 174.900 0.076 0.000 1.364 160 G CA 0.184 45.406 45.100 0.203 0.000 0.866 160 G HN 0.806 nan 8.290 nan 0.000 0.555 161 N N 0.843 119.436 118.700 -0.178 0.000 3.105 161 N HA 0.487 5.227 4.740 0.000 0.000 0.256 161 N C -1.111 174.105 175.510 -0.490 0.000 1.174 161 N CA 0.231 53.127 53.050 -0.256 0.000 1.030 161 N CB 0.313 38.642 38.487 -0.263 0.000 1.305 161 N HN 0.454 nan 8.380 nan 0.000 0.509 162 Y N -0.899 119.412 120.300 0.018 0.000 2.524 162 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 162 Y C 0.304 176.216 175.900 0.019 0.000 1.005 162 Y CA -1.262 56.851 58.100 0.021 0.000 1.025 162 Y CB 1.775 40.256 38.460 0.034 0.000 1.275 162 Y HN 0.034 nan 8.280 nan 0.000 0.460 163 V N -1.260 118.764 119.914 0.183 0.000 2.919 163 V HA 0.589 4.709 4.120 0.000 0.000 0.316 163 V C -0.388 175.768 176.094 0.103 0.000 1.077 163 V CA -1.332 61.034 62.300 0.110 0.000 0.977 163 V CB 1.648 33.508 31.823 0.063 0.000 1.039 163 V HN 0.847 nan 8.190 nan 0.000 0.441 164 E N 1.164 121.408 120.200 0.073 0.000 2.481 164 E HA 0.023 4.373 4.350 0.000 0.000 0.263 164 E C 0.081 176.705 176.600 0.040 0.000 0.992 164 E CA -0.157 56.276 56.400 0.054 0.000 0.938 164 E CB 0.650 30.378 29.700 0.046 0.000 0.933 164 E HN 0.877 nan 8.360 nan 0.000 0.453 165 E N 1.623 121.835 120.200 0.021 0.000 2.529 165 E HA 0.008 4.358 4.350 0.000 0.000 0.259 165 E C 0.777 177.384 176.600 0.013 0.000 0.966 165 E CA 1.090 57.495 56.400 0.009 0.000 0.937 165 E CB -0.047 29.644 29.700 -0.015 0.000 0.923 165 E HN 0.820 nan 8.360 nan 0.000 0.468 166 G N 3.581 112.389 108.800 0.012 0.000 2.279 166 G HA2 -0.320 3.640 3.960 0.000 0.000 0.223 166 G HA3 -0.320 3.640 3.960 0.000 0.000 0.223 166 G C 0.391 175.300 174.900 0.014 0.000 1.015 166 G CA 0.264 45.370 45.100 0.011 0.000 0.621 166 G HN 0.660 nan 8.290 nan 0.000 0.506 185 T N 0.662 115.251 114.554 0.057 0.000 3.015 185 T HA 0.344 4.694 4.350 0.000 0.000 0.250 185 T C 0.697 175.408 174.700 0.020 0.000 1.057 185 T CA -0.057 62.060 62.100 0.027 0.000 1.066 185 T CB 0.078 68.967 68.868 0.035 0.000 0.959 185 T HN 0.260 nan 8.240 nan 0.000 0.488 186 R N 1.936 122.485 120.500 0.082 0.000 2.594 186 R HA 0.317 4.657 4.340 0.000 0.000 0.272 186 R C 0.073 176.339 176.300 -0.056 0.000 1.074 186 R CA -0.170 56.006 56.100 0.126 0.000 1.105 186 R CB 0.519 31.023 30.300 0.341 0.000 1.008 186 R HN 0.436 nan 8.270 nan 0.000 0.472 187 E N 3.928 124.127 120.200 -0.002 0.000 2.089 187 E HA 0.201 4.551 4.350 0.000 0.000 0.284 187 E C -1.252 175.366 176.600 0.031 0.000 1.023 187 E CA -0.334 56.006 56.400 -0.100 0.000 0.819 187 E CB 0.407 30.086 29.700 -0.035 0.000 1.076 187 E HN 0.355 nan 8.360 nan 0.000 0.396 188 F N 0.450 120.412 119.950 0.021 0.000 2.745 188 F HA 0.381 4.908 4.527 0.000 0.000 0.316 188 F C -0.982 174.826 175.800 0.013 0.000 1.155 188 F CA -1.290 56.724 58.000 0.023 0.000 0.937 188 F CB 0.699 39.718 39.000 0.032 0.000 1.361 188 F HN 0.174 nan 8.300 nan 0.000 0.472 189 Q N 1.459 121.466 119.800 0.345 0.000 2.288 189 Q HA 0.583 4.923 4.340 0.000 0.000 0.254 189 Q C -1.199 174.912 176.000 0.186 0.000 0.932 189 Q CA -0.415 55.498 55.803 0.183 0.000 0.902 189 Q CB 1.883 30.731 28.738 0.184 0.000 1.203 189 Q HN 0.636 nan 8.270 nan 0.000 0.415 190 L N 2.949 124.151 121.223 -0.034 0.000 2.401 190 L HA 0.439 4.779 4.340 0.000 0.000 0.263 190 L C -0.969 175.560 176.870 -0.569 0.000 1.004 190 L CA -0.195 54.498 54.840 -0.246 0.000 0.881 190 L CB 0.779 42.658 42.059 -0.300 0.000 1.219 190 L HN 0.842 nan 8.230 nan 0.000 0.441 191 S N -0.293 115.156 115.700 -0.417 0.000 2.636 191 S HA 0.312 4.782 4.470 0.000 0.000 0.266 191 S C -0.207 174.489 174.600 0.159 0.000 1.147 191 S CA -0.908 57.109 58.200 -0.306 0.000 0.815 191 S CB 1.585 64.716 63.200 -0.116 0.000 1.119 191 S HN 0.361 nan 8.310 nan 0.000 0.470 192 D N 0.193 120.782 120.400 0.314 0.000 2.317 192 D HA 0.216 4.856 4.640 0.000 0.000 0.211 192 D C -0.027 176.348 176.300 0.125 0.000 0.966 192 D CA 0.971 55.173 54.000 0.337 0.000 0.876 192 D CB -0.013 41.046 40.800 0.430 0.000 0.927 192 D HN 0.376 nan 8.370 nan 0.000 0.519 193 L N 1.589 122.830 121.223 0.030 0.000 2.446 193 L HA 0.399 4.739 4.340 0.000 0.000 0.268 193 L C -0.288 176.590 176.870 0.014 0.000 0.975 193 L CA -0.685 54.098 54.840 -0.096 0.000 0.848 193 L CB 2.156 44.080 42.059 -0.224 0.000 1.225 193 L HN -0.157 nan 8.230 nan 0.000 0.410 194 I N -1.656 118.948 120.570 0.056 0.000 2.607 194 I HA 0.488 4.658 4.170 0.000 0.000 0.305 194 I C -0.042 176.225 176.117 0.251 0.000 0.995 194 I CA -0.817 60.577 61.300 0.156 0.000 1.148 194 I CB 1.487 39.598 38.000 0.184 0.000 1.323 194 I HN 0.508 nan 8.210 nan 0.000 0.461 195 H N 4.592 123.791 119.070 0.216 0.000 2.975 195 H HA 0.325 4.881 4.556 0.000 0.000 0.303 195 H C -2.003 173.593 175.328 0.447 0.000 1.023 195 H CA 0.590 56.801 56.048 0.273 0.000 1.473 195 H CB 0.068 29.981 29.762 0.252 0.000 1.498 195 H HN 0.637 nan 8.280 nan 0.000 0.549 196 Y N 5.531 125.751 120.300 -0.134 0.000 2.357 196 Y HA 0.242 4.792 4.550 0.000 0.000 0.319 196 Y C -2.844 172.847 175.900 -0.350 0.000 1.225 196 Y CA -2.365 55.521 58.100 -0.357 0.000 1.095 196 Y CB 1.672 40.031 38.460 -0.168 0.000 1.302 196 Y HN 0.614 nan 8.280 nan 0.000 0.429 197 P HA 0.172 nan 4.420 nan 0.000 0.271 197 P C -0.841 176.338 177.300 -0.202 0.000 1.226 197 P CA 0.278 63.202 63.100 -0.294 0.000 0.765 197 P CB 0.385 31.875 31.700 -0.350 0.000 0.835 198 I N 4.369 124.946 120.570 0.013 0.000 2.336 198 I HA 0.076 4.246 4.170 0.000 0.000 0.292 198 I C 1.543 177.725 176.117 0.108 0.000 0.991 198 I CA -0.582 60.729 61.300 0.017 0.000 1.227 198 I CB 1.285 39.332 38.000 0.079 0.000 1.366 198 I HN 0.145 nan 8.210 nan 0.000 0.466 199 V N 5.267 125.117 119.914 -0.106 0.000 2.283 199 V HA 0.082 4.202 4.120 0.000 0.000 0.243 199 V C 0.976 177.268 176.094 0.330 0.000 1.039 199 V CA 1.541 63.846 62.300 0.009 0.000 1.016 199 V CB -0.240 31.377 31.823 -0.343 0.000 0.650 199 V HN 0.884 nan 8.190 nan 0.000 0.449 200 A N -0.226 122.695 122.820 0.169 0.000 2.587 200 A HA 0.810 5.131 4.320 0.000 0.000 0.293 200 A C -1.244 176.373 177.584 0.056 0.000 1.087 200 A CA -0.585 51.550 52.037 0.164 0.000 0.692 200 A CB 1.730 20.868 19.000 0.229 0.000 1.291 200 A HN 0.407 nan 8.150 nan 0.000 0.407 201 L N -1.032 120.157 121.223 -0.057 0.000 2.354 201 L HA 1.086 5.426 4.340 0.000 0.000 0.264 201 L C 0.001 176.566 176.870 -0.508 0.000 1.008 201 L CA -0.307 54.366 54.840 -0.279 0.000 0.819 201 L CB 2.150 44.120 42.059 -0.148 0.000 1.339 201 L HN 1.364 nan 8.230 nan 0.000 0.420 202 G N -0.138 108.017 108.800 -1.075 0.000 2.548 202 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 202 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 202 G C -1.939 172.655 174.900 -0.510 0.000 1.349 202 G CA -0.353 44.281 45.100 -0.776 0.000 0.792 202 G HN 0.752 nan 8.290 nan 0.000 0.481 203 S N -1.736 113.878 115.700 -0.144 0.000 2.578 203 S HA 0.423 4.893 4.470 0.000 0.000 0.283 203 S C 0.764 175.323 174.600 -0.069 0.000 1.195 203 S CA -0.489 57.478 58.200 -0.388 0.000 1.050 203 S CB 0.888 63.884 63.200 -0.340 0.000 1.012 203 S HN 0.733 nan 8.310 nan 0.000 0.511 204 C N 3.722 122.824 119.300 -0.330 0.000 2.697 204 C HA 0.297 4.758 4.460 0.000 0.000 0.267 204 C C 0.465 175.265 174.990 -0.317 0.000 1.278 204 C CA -0.472 58.422 59.018 -0.206 0.000 1.708 204 C CB -1.745 25.882 27.740 -0.189 0.000 1.860 204 C HN 0.724 nan 8.230 nan 0.000 0.589 205 H N 1.655 120.653 119.070 -0.119 0.000 2.882 205 H HA 0.451 5.007 4.556 0.000 0.000 0.258 205 H C 0.026 175.341 175.328 -0.021 0.000 1.579 205 H CA 0.433 56.440 56.048 -0.069 0.000 1.340 205 H CB -0.104 29.604 29.762 -0.090 0.000 1.645 205 H HN 0.415 nan 8.280 nan 0.000 0.541 206 L N 1.003 122.283 121.223 0.095 0.000 2.299 206 L HA 0.592 4.932 4.340 0.000 0.000 0.268 206 L C 0.690 177.595 176.870 0.058 0.000 1.012 206 L CA -0.760 54.127 54.840 0.078 0.000 0.816 206 L CB 1.918 44.038 42.059 0.103 0.000 1.355 206 L HN 0.379 nan 8.230 nan 0.000 0.457 207 T N 0.000 114.572 114.554 0.030 0.000 3.816 207 T HA 0.000 4.350 4.350 0.000 0.000 0.228 207 T CA 0.000 62.107 62.100 0.012 0.000 1.349 207 T CB 0.000 68.874 68.868 0.009 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658