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 1uhh_1_A DATA FIRST_RESID -1 DATA SEQUENCE ANSKLTSDFD NPRWIGRHKH XFNFLDVNHN GKISLDEXVY KASDIVINNL DATA SEQUENCE GATPEQAKRH KDAVEAFFGG AGXKYGVETD WPAYIEGWKK LATDELEKYA DATA SEQUENCE KNEPTLIRIW GDALFDIVDK DQNGAITLDE WKAYTKAAGI IQSSEDCEET DATA SEQUENCE FRVCDIDESG QLDVDEXTRQ HLGFWYTXDP ACEKLYGGAV P 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.512 177.584 -0.119 0.000 1.274 -1 A CA 0.000 51.833 52.037 -0.339 0.000 0.836 -1 A CB 0.000 18.686 19.000 -0.523 0.000 0.831 0 N N 0.447 119.131 118.700 -0.027 0.000 2.396 0 N HA 0.025 4.637 4.740 -0.213 0.000 0.180 0 N C 0.299 175.872 175.510 0.104 0.000 1.028 0 N CA 1.284 54.365 53.050 0.051 0.000 0.893 0 N CB 0.247 38.775 38.487 0.068 0.000 0.967 0 N HN 0.580 nan 8.380 nan 0.000 0.440 1 S N -0.255 115.573 115.700 0.215 0.000 2.568 1 S HA 0.336 4.679 4.470 -0.213 0.000 0.293 1 S C -0.254 174.488 174.600 0.236 0.000 1.089 1 S CA -0.804 57.522 58.200 0.210 0.000 0.945 1 S CB 2.846 66.165 63.200 0.197 0.000 1.077 1 S HN 0.042 nan 8.310 nan 0.000 0.485 2 K N 2.703 123.188 120.400 0.141 0.000 2.292 2 K HA 0.501 4.694 4.320 -0.213 0.000 0.270 2 K C -1.435 175.228 176.600 0.104 0.000 1.062 2 K CA -0.267 56.089 56.287 0.115 0.000 0.916 2 K CB -0.016 32.518 32.500 0.057 0.000 1.166 2 K HN 0.509 nan 8.250 nan 0.000 0.458 3 L N 3.530 124.834 121.223 0.136 0.000 2.333 3 L HA 0.457 4.670 4.340 -0.213 0.000 0.280 3 L C -0.176 176.718 176.870 0.041 0.000 1.004 3 L CA -0.814 54.070 54.840 0.074 0.000 0.820 3 L CB 2.059 44.142 42.059 0.040 0.000 1.247 3 L HN 0.657 nan 8.230 nan 0.000 0.416 4 T N 0.714 115.257 114.554 -0.018 0.000 2.906 4 T HA 0.505 4.727 4.350 -0.213 0.000 0.295 4 T C -0.156 174.430 174.700 -0.190 0.000 1.061 4 T CA -0.474 61.574 62.100 -0.088 0.000 1.000 4 T CB 1.681 70.499 68.868 -0.083 0.000 1.103 4 T HN 0.674 nan 8.240 nan 0.000 0.486 5 S N 2.206 117.688 115.700 -0.363 0.000 2.614 5 S HA 0.476 4.818 4.470 -0.213 0.000 0.265 5 S C -0.307 173.896 174.600 -0.662 0.000 1.303 5 S CA -0.427 57.332 58.200 -0.734 0.000 1.000 5 S CB 1.041 63.358 63.200 -1.472 0.000 0.935 5 S HN 0.744 nan 8.310 nan 0.000 0.551 6 D N -0.020 119.931 120.400 -0.749 0.000 3.060 6 D HA 0.285 4.798 4.640 -0.213 0.000 0.326 6 D C -0.238 175.855 176.300 -0.346 0.000 1.253 6 D CA -0.527 53.228 54.000 -0.409 0.000 0.737 6 D CB -0.696 39.988 40.800 -0.193 0.000 1.260 6 D HN 0.538 nan 8.370 nan 0.000 0.542 7 F N -0.245 119.483 119.950 -0.370 0.000 2.407 7 F HA -0.008 4.387 4.527 -0.220 0.000 0.299 7 F C 1.577 177.398 175.800 0.034 0.000 1.097 7 F CA 0.292 58.065 58.000 -0.378 0.000 1.422 7 F CB 0.470 39.273 39.000 -0.329 0.000 1.067 7 F HN 0.055 nan 8.300 nan 0.000 0.539 8 D N -0.399 120.110 120.400 0.182 0.000 2.340 8 D HA -0.066 4.447 4.640 -0.213 0.000 0.220 8 D C 0.427 176.839 176.300 0.186 0.000 1.039 8 D CA 0.274 54.384 54.000 0.183 0.000 0.866 8 D CB -0.431 40.435 40.800 0.110 0.000 0.913 8 D HN 0.057 nan 8.370 nan 0.000 0.523 9 N N 2.354 121.172 118.700 0.196 0.000 2.438 9 N HA -0.019 4.594 4.740 -0.213 0.000 0.267 9 N C -1.573 174.089 175.510 0.253 0.000 1.222 9 N CA -1.217 51.948 53.050 0.192 0.000 0.930 9 N CB 1.646 40.243 38.487 0.183 0.000 1.083 9 N HN -0.090 nan 8.380 nan 0.000 0.476 10 P HA -0.126 nan 4.420 nan 0.000 0.219 10 P C 0.810 178.206 177.300 0.159 0.000 1.146 10 P CA 1.217 64.420 63.100 0.171 0.000 0.808 10 P CB 0.336 32.105 31.700 0.115 0.000 0.779 11 R N -2.042 118.547 120.500 0.148 0.000 2.148 11 R HA -0.095 4.117 4.340 -0.213 0.000 0.223 11 R C 2.247 178.621 176.300 0.123 0.000 1.088 11 R CA 1.041 57.202 56.100 0.101 0.000 0.985 11 R CB -0.795 29.548 30.300 0.071 0.000 0.880 11 R HN 0.274 nan 8.270 nan 0.000 0.451 12 W N 1.786 123.130 121.300 0.073 0.000 2.378 12 W HA -0.092 4.440 4.660 -0.213 0.000 0.313 12 W C 1.751 178.403 176.519 0.222 0.000 1.197 12 W CA 1.249 58.675 57.345 0.135 0.000 1.304 12 W CB -0.305 29.287 29.460 0.219 0.000 1.148 12 W HN -0.128 nan 8.180 nan 0.000 0.494 13 I N 0.481 121.245 120.570 0.322 0.000 2.208 13 I HA -0.228 3.814 4.170 -0.213 0.000 0.245 13 I C 2.603 178.791 176.117 0.118 0.000 1.097 13 I CA 1.685 63.131 61.300 0.242 0.000 1.363 13 I CB -1.229 36.993 38.000 0.370 0.000 1.051 13 I HN 0.183 nan 8.210 nan 0.000 0.413 14 G N 0.294 109.129 108.800 0.058 0.000 2.422 14 G HA2 -0.236 3.596 3.960 -0.213 0.000 0.218 14 G HA3 -0.236 3.596 3.960 -0.213 0.000 0.218 14 G C 1.762 176.625 174.900 -0.063 0.000 1.140 14 G CA 0.472 45.567 45.100 -0.009 0.000 0.775 14 G HN 0.273 nan 8.290 nan 0.000 0.545 15 R N -0.482 119.919 120.500 -0.166 0.000 2.073 15 R HA -0.090 4.123 4.340 -0.213 0.000 0.234 15 R C 2.292 178.410 176.300 -0.304 0.000 1.134 15 R CA 1.373 57.297 56.100 -0.294 0.000 0.952 15 R CB -0.346 29.639 30.300 -0.527 0.000 0.850 15 R HN 0.401 nan 8.270 nan 0.000 0.433 16 H N -0.250 118.675 119.070 -0.242 0.000 2.470 16 H HA -0.028 4.390 4.556 -0.230 0.000 0.289 16 H C 1.808 177.238 175.328 0.170 0.000 1.033 16 H CA 1.034 56.983 56.048 -0.164 0.000 1.331 16 H CB 0.169 29.612 29.762 -0.531 0.000 1.414 16 H HN 0.219 nan 8.280 nan 0.000 0.545 17 K N 0.429 120.887 120.400 0.097 0.000 2.097 17 K HA -0.120 4.072 4.320 -0.213 0.000 0.205 17 K C 1.033 177.608 176.600 -0.042 0.000 1.050 17 K CA 0.464 56.572 56.287 -0.298 0.000 0.938 17 K CB 0.036 32.118 32.500 -0.697 0.000 0.718 17 K HN 0.275 nan 8.250 nan 0.000 0.442 21 N N 1.175 119.893 118.700 0.030 0.000 2.188 21 N HA -0.121 4.491 4.740 -0.213 0.000 0.184 21 N C 1.682 177.111 175.510 -0.134 0.000 1.018 21 N CA 1.902 54.910 53.050 -0.070 0.000 0.858 21 N CB -0.677 37.771 38.487 -0.066 0.000 0.989 21 N HN 0.498 nan 8.380 nan 0.000 0.426 22 F N 1.470 121.279 119.950 -0.234 0.000 2.186 22 F HA 0.032 4.423 4.527 -0.227 0.000 0.299 22 F C 1.858 177.569 175.800 -0.148 0.000 1.090 22 F CA 0.922 58.807 58.000 -0.192 0.000 1.307 22 F CB -0.278 38.625 39.000 -0.162 0.000 1.019 22 F HN -0.090 nan 8.300 nan 0.000 0.489 23 L N -0.129 120.836 121.223 -0.431 0.000 2.240 23 L HA -0.068 4.145 4.340 -0.213 0.000 0.211 23 L C 0.613 177.188 176.870 -0.491 0.000 1.106 23 L CA 0.823 55.345 54.840 -0.530 0.000 0.793 23 L CB -0.600 41.280 42.059 -0.299 0.000 0.927 23 L HN 0.012 nan 8.230 nan 0.000 0.446 24 D N 0.312 120.411 120.400 -0.501 0.000 2.713 24 D HA 0.040 4.552 4.640 -0.213 0.000 0.229 24 D C 1.490 177.633 176.300 -0.261 0.000 1.136 24 D CA -0.018 53.728 54.000 -0.424 0.000 1.010 24 D CB 0.461 40.952 40.800 -0.515 0.000 1.084 24 D HN 0.066 nan 8.370 nan 0.000 0.495 25 V N 0.610 120.364 119.914 -0.267 0.000 2.469 25 V HA -0.200 3.793 4.120 -0.213 0.000 0.251 25 V C 1.162 177.184 176.094 -0.119 0.000 1.064 25 V CA 1.578 63.756 62.300 -0.204 0.000 1.066 25 V CB -0.785 30.912 31.823 -0.211 0.000 0.667 25 V HN 0.294 nan 8.190 nan 0.000 0.461 26 N N -0.852 117.786 118.700 -0.104 0.000 2.268 26 N HA 0.115 4.727 4.740 -0.213 0.000 0.204 26 N C 0.251 175.772 175.510 0.018 0.000 1.124 26 N CA 0.397 53.416 53.050 -0.051 0.000 0.838 26 N CB -0.134 38.312 38.487 -0.069 0.000 0.994 26 N HN 0.705 nan 8.380 nan 0.000 0.489 27 H N 0.417 119.418 119.070 -0.116 0.000 2.692 27 H HA -0.154 4.273 4.556 -0.215 0.000 0.316 27 H C 0.087 175.381 175.328 -0.057 0.000 1.176 27 H CA 0.081 56.078 56.048 -0.084 0.000 1.142 27 H CB -1.558 28.168 29.762 -0.059 0.000 1.475 27 H HN 0.337 nan 8.280 nan 0.000 0.423 28 N N 0.506 119.120 118.700 -0.144 0.000 2.463 28 N HA 0.054 4.666 4.740 -0.213 0.000 0.181 28 N C 1.903 177.322 175.510 -0.153 0.000 1.078 28 N CA 1.117 54.077 53.050 -0.151 0.000 0.902 28 N CB 0.126 38.552 38.487 -0.102 0.000 0.970 28 N HN 0.752 nan 8.380 nan 0.000 0.451 29 G N 1.212 109.933 108.800 -0.132 0.000 2.162 29 G HA2 -0.296 3.536 3.960 -0.213 0.000 0.260 29 G HA3 -0.296 3.536 3.960 -0.213 0.000 0.260 29 G C -0.050 174.989 174.900 0.232 0.000 0.976 29 G CA 0.869 46.001 45.100 0.054 0.000 0.655 29 G HN 0.554 nan 8.290 nan 0.000 0.533 30 K N -0.638 119.817 120.400 0.092 0.000 2.551 30 K HA 0.773 4.965 4.320 -0.213 0.000 0.269 30 K C -0.533 176.021 176.600 -0.076 0.000 0.949 30 K CA -0.958 55.398 56.287 0.116 0.000 0.849 30 K CB 2.125 34.674 32.500 0.082 0.000 1.411 30 K HN 0.815 nan 8.250 nan 0.000 0.432 31 I N -1.779 118.752 120.570 -0.065 0.000 2.894 31 I HA 0.568 4.610 4.170 -0.213 0.000 0.302 31 I C -0.670 175.408 176.117 -0.065 0.000 1.188 31 I CA -0.830 60.380 61.300 -0.150 0.000 1.014 31 I CB 2.433 40.247 38.000 -0.310 0.000 1.242 31 I HN 0.820 nan 8.210 nan 0.000 0.430 32 S N 3.546 119.193 115.700 -0.088 0.000 2.607 32 S HA 0.486 4.828 4.470 -0.213 0.000 0.303 32 S C 0.431 174.970 174.600 -0.101 0.000 1.086 32 S CA -0.788 57.378 58.200 -0.057 0.000 0.995 32 S CB 2.171 65.358 63.200 -0.022 0.000 1.084 32 S HN 0.814 nan 8.310 nan 0.000 0.507 33 L N 1.412 122.565 121.223 -0.116 0.000 2.127 33 L HA -0.029 4.183 4.340 -0.213 0.000 0.211 33 L C 1.458 178.304 176.870 -0.039 0.000 1.089 33 L CA 2.074 56.794 54.840 -0.200 0.000 0.757 33 L CB -1.190 40.594 42.059 -0.458 0.000 0.899 33 L HN 0.874 nan 8.230 nan 0.000 0.434 34 D N -0.800 119.674 120.400 0.124 0.000 2.123 34 D HA -0.155 4.357 4.640 -0.213 0.000 0.196 34 D C 0.967 177.353 176.300 0.142 0.000 0.992 34 D CA 1.191 55.333 54.000 0.237 0.000 0.833 34 D CB -0.075 40.828 40.800 0.172 0.000 0.954 34 D HN 0.520 nan 8.370 nan 0.000 0.455 38 Y N 2.409 122.743 120.300 0.058 0.000 2.114 38 Y HA -0.065 4.355 4.550 -0.216 0.000 0.284 38 Y C 2.640 178.575 175.900 0.058 0.000 1.143 38 Y CA 3.073 61.201 58.100 0.047 0.000 1.135 38 Y CB 0.082 38.553 38.460 0.018 0.000 0.980 38 Y HN 0.389 nan 8.280 nan 0.000 0.499 39 K N 0.077 120.632 120.400 0.260 0.000 2.026 39 K HA -0.194 3.998 4.320 -0.213 0.000 0.208 39 K C 2.209 178.920 176.600 0.186 0.000 1.048 39 K CA 1.247 57.656 56.287 0.203 0.000 0.929 39 K CB -0.423 32.151 32.500 0.124 0.000 0.713 39 K HN 0.377 nan 8.250 nan 0.000 0.439 40 A N 0.668 123.616 122.820 0.213 0.000 1.883 40 A HA -0.143 4.050 4.320 -0.213 0.000 0.217 40 A C 2.193 179.962 177.584 0.310 0.000 1.186 40 A CA 2.189 54.429 52.037 0.337 0.000 0.624 40 A CB -0.667 18.498 19.000 0.275 0.000 0.822 40 A HN 0.394 nan 8.150 nan 0.000 0.444 41 S N -0.467 115.327 115.700 0.157 0.000 2.387 41 S HA -0.112 4.230 4.470 -0.213 0.000 0.226 41 S C 1.767 176.362 174.600 -0.008 0.000 1.026 41 S CA 1.040 59.287 58.200 0.078 0.000 0.972 41 S CB -0.382 62.810 63.200 -0.012 0.000 0.814 41 S HN 0.654 nan 8.310 nan 0.000 0.477 42 D N 1.773 122.126 120.400 -0.077 0.000 2.116 42 D HA -0.115 4.398 4.640 -0.213 0.000 0.193 42 D C 1.707 178.029 176.300 0.037 0.000 0.998 42 D CA 1.153 55.124 54.000 -0.049 0.000 0.836 42 D CB -0.333 40.471 40.800 0.006 0.000 0.951 42 D HN 0.340 nan 8.370 nan 0.000 0.449 43 I N 0.176 120.801 120.570 0.092 0.000 2.099 43 I HA -0.276 3.766 4.170 -0.213 0.000 0.239 43 I C 2.603 178.771 176.117 0.086 0.000 1.066 43 I CA 1.528 62.893 61.300 0.108 0.000 1.324 43 I CB -0.421 37.689 38.000 0.183 0.000 1.037 43 I HN 0.046 nan 8.210 nan 0.000 0.401 44 V N -1.143 118.815 119.914 0.073 0.000 2.453 44 V HA -0.137 3.856 4.120 -0.213 0.000 0.247 44 V C 2.130 178.231 176.094 0.012 0.000 1.048 44 V CA 1.361 63.665 62.300 0.007 0.000 1.049 44 V CB -0.633 31.100 31.823 -0.149 0.000 0.672 44 V HN 0.333 nan 8.190 nan 0.000 0.457 45 I N 0.893 121.473 120.570 0.016 0.000 2.235 45 I HA -0.044 3.999 4.170 -0.213 0.000 0.241 45 I C 2.325 178.449 176.117 0.011 0.000 1.085 45 I CA 1.456 62.762 61.300 0.009 0.000 1.378 45 I CB -0.442 37.556 38.000 -0.004 0.000 1.076 45 I HN 0.311 nan 8.210 nan 0.000 0.415 46 N N 0.737 119.444 118.700 0.012 0.000 2.424 46 N HA -0.014 4.599 4.740 -0.213 0.000 0.178 46 N C 1.017 176.539 175.510 0.021 0.000 1.060 46 N CA 0.821 53.880 53.050 0.016 0.000 0.901 46 N CB -0.072 38.425 38.487 0.017 0.000 0.979 46 N HN 0.499 nan 8.380 nan 0.000 0.451 47 N N -0.524 118.192 118.700 0.027 0.000 2.397 47 N HA 0.247 4.859 4.740 -0.213 0.000 0.190 47 N C 0.835 176.363 175.510 0.029 0.000 1.099 47 N CA 0.081 53.147 53.050 0.027 0.000 0.876 47 N CB 0.848 39.352 38.487 0.028 0.000 1.143 47 N HN -0.013 nan 8.380 nan 0.000 0.468 48 L N -0.475 120.769 121.223 0.035 0.000 2.858 48 L HA 0.432 4.645 4.340 -0.213 0.000 0.251 48 L C 0.758 177.641 176.870 0.022 0.000 1.149 48 L CA -0.074 54.788 54.840 0.036 0.000 0.955 48 L CB 0.705 42.798 42.059 0.056 0.000 1.289 48 L HN 0.219 nan 8.230 nan 0.000 0.542 49 G N 0.862 109.673 108.800 0.018 0.000 2.141 49 G HA2 -0.267 3.565 3.960 -0.213 0.000 0.242 49 G HA3 -0.267 3.565 3.960 -0.213 0.000 0.242 49 G C 0.461 175.370 174.900 0.015 0.000 0.982 49 G CA 0.044 45.153 45.100 0.015 0.000 0.662 49 G HN 0.478 nan 8.290 nan 0.000 0.527 50 A N 0.745 123.572 122.820 0.013 0.000 2.511 50 A HA 0.601 4.793 4.320 -0.213 0.000 0.242 50 A C 1.258 178.855 177.584 0.021 0.000 1.069 50 A CA 1.273 53.319 52.037 0.015 0.000 0.763 50 A CB 0.055 19.060 19.000 0.008 0.000 1.001 50 A HN 1.952 nan 8.150 nan 0.000 0.498 51 T N 0.828 115.397 114.554 0.026 0.000 2.802 51 T HA 0.296 4.519 4.350 -0.213 0.000 0.305 51 T C -1.712 173.007 174.700 0.032 0.000 1.053 51 T CA -0.786 61.330 62.100 0.027 0.000 1.058 51 T CB 0.326 69.212 68.868 0.030 0.000 0.988 51 T HN 0.369 nan 8.240 nan 0.000 0.539 52 P HA -0.077 nan 4.420 nan 0.000 0.216 52 P C 1.288 178.612 177.300 0.040 0.000 1.153 52 P CA 1.082 64.200 63.100 0.030 0.000 0.858 52 P CB 0.048 31.762 31.700 0.023 0.000 0.789 53 E N -0.612 119.613 120.200 0.041 0.000 2.072 53 E HA -0.160 4.062 4.350 -0.213 0.000 0.191 53 E C 2.163 178.803 176.600 0.066 0.000 0.985 53 E CA 1.126 57.555 56.400 0.049 0.000 0.801 53 E CB -0.796 28.930 29.700 0.043 0.000 0.750 53 E HN 0.380 nan 8.360 nan 0.000 0.452 54 Q N -0.031 119.809 119.800 0.066 0.000 2.079 54 Q HA -0.064 4.148 4.340 -0.213 0.000 0.200 54 Q C 2.212 178.280 176.000 0.113 0.000 0.974 54 Q CA 1.377 57.231 55.803 0.085 0.000 0.840 54 Q CB -0.215 28.563 28.738 0.065 0.000 0.898 54 Q HN 0.305 nan 8.270 nan 0.000 0.430 55 A N 1.421 124.295 122.820 0.090 0.000 1.933 55 A HA -0.208 3.984 4.320 -0.213 0.000 0.218 55 A C 1.896 179.565 177.584 0.141 0.000 1.175 55 A CA 1.472 53.577 52.037 0.113 0.000 0.628 55 A CB -0.242 18.799 19.000 0.068 0.000 0.814 55 A HN 0.170 nan 8.150 nan 0.000 0.444 56 K N -0.843 119.617 120.400 0.100 0.000 2.057 56 K HA -0.098 4.095 4.320 -0.213 0.000 0.206 56 K C 2.373 179.035 176.600 0.102 0.000 1.050 56 K CA 1.239 57.578 56.287 0.086 0.000 0.935 56 K CB -0.161 32.375 32.500 0.059 0.000 0.715 56 K HN 0.476 nan 8.250 nan 0.000 0.439 57 R N 0.586 121.157 120.500 0.119 0.000 2.073 57 R HA -0.197 4.015 4.340 -0.213 0.000 0.234 57 R C 2.318 178.717 176.300 0.166 0.000 1.134 57 R CA 1.585 57.761 56.100 0.128 0.000 0.952 57 R CB -0.340 30.038 30.300 0.131 0.000 0.850 57 R HN 0.381 nan 8.270 nan 0.000 0.433 58 H N 0.770 119.907 119.070 0.112 0.000 2.319 58 H HA -0.166 4.256 4.556 -0.224 0.000 0.299 58 H C 2.012 177.382 175.328 0.070 0.000 1.092 58 H CA 2.189 58.322 56.048 0.140 0.000 1.302 58 H CB 0.044 29.912 29.762 0.176 0.000 1.373 58 H HN 0.191 nan 8.280 nan 0.000 0.497 59 K N 0.139 120.592 120.400 0.088 0.000 2.063 59 K HA -0.160 4.033 4.320 -0.213 0.000 0.208 59 K C 1.691 178.275 176.600 -0.027 0.000 1.048 59 K CA 1.949 58.245 56.287 0.015 0.000 0.928 59 K CB 0.008 32.554 32.500 0.076 0.000 0.713 59 K HN 0.265 nan 8.250 nan 0.000 0.442 60 D N 0.201 120.607 120.400 0.011 0.000 2.117 60 D HA -0.130 4.382 4.640 -0.213 0.000 0.197 60 D C 1.742 178.021 176.300 -0.035 0.000 0.987 60 D CA 1.396 55.405 54.000 0.014 0.000 0.829 60 D CB -0.179 40.645 40.800 0.039 0.000 0.961 60 D HN 0.371 nan 8.370 nan 0.000 0.460 61 A N 0.361 123.135 122.820 -0.077 0.000 1.898 61 A HA -0.092 4.100 4.320 -0.213 0.000 0.216 61 A C 2.500 179.885 177.584 -0.332 0.000 1.181 61 A CA 0.980 52.948 52.037 -0.115 0.000 0.620 61 A CB -0.639 18.352 19.000 -0.014 0.000 0.819 61 A HN 0.134 nan 8.150 nan 0.000 0.442 62 V N 0.170 119.744 119.914 -0.567 0.000 2.295 62 V HA -0.286 3.706 4.120 -0.213 0.000 0.246 62 V C 2.513 178.517 176.094 -0.150 0.000 1.049 62 V CA 2.308 64.234 62.300 -0.623 0.000 1.024 62 V CB -0.752 30.736 31.823 -0.560 0.000 0.648 62 V HN 0.777 nan 8.190 nan 0.000 0.447 63 E N 0.387 120.542 120.200 -0.076 0.000 2.065 63 E HA -0.302 3.920 4.350 -0.213 0.000 0.201 63 E C 2.187 178.764 176.600 -0.039 0.000 1.016 63 E CA 1.851 58.239 56.400 -0.021 0.000 0.818 63 E CB -0.252 29.472 29.700 0.040 0.000 0.749 63 E HN 0.566 nan 8.360 nan 0.000 0.453 64 A N 0.146 122.941 122.820 -0.042 0.000 1.968 64 A HA -0.118 4.074 4.320 -0.213 0.000 0.217 64 A C 1.931 179.475 177.584 -0.067 0.000 1.169 64 A CA 1.028 53.039 52.037 -0.043 0.000 0.638 64 A CB -0.727 18.265 19.000 -0.013 0.000 0.812 64 A HN 0.493 nan 8.150 nan 0.000 0.446 65 F N -0.213 119.589 119.950 -0.247 0.000 2.031 65 F HA -0.148 4.343 4.527 -0.060 0.000 0.295 65 F C 1.955 177.509 175.800 -0.409 0.000 1.133 65 F CA 1.998 59.784 58.000 -0.356 0.000 1.188 65 F CB -0.527 38.148 39.000 -0.541 0.000 0.974 65 F HN 0.219 nan 8.300 nan 0.000 0.473 66 F N 0.514 120.367 119.950 -0.162 0.000 2.216 66 F HA -0.042 4.378 4.527 -0.177 0.000 0.300 66 F C 2.625 178.242 175.800 -0.304 0.000 1.085 66 F CA 0.996 58.846 58.000 -0.251 0.000 1.326 66 F CB -1.168 37.800 39.000 -0.053 0.000 1.027 66 F HN 0.125 nan 8.300 nan 0.000 0.497 67 G N -0.189 108.551 108.800 -0.100 0.000 2.432 67 G HA2 -0.177 3.656 3.960 -0.213 0.000 0.219 67 G HA3 -0.177 3.656 3.960 -0.213 0.000 0.219 67 G C 1.976 176.750 174.900 -0.211 0.000 1.135 67 G CA 0.796 45.806 45.100 -0.150 0.000 0.767 67 G HN 0.484 nan 8.290 nan 0.000 0.550 68 G N 0.556 109.179 108.800 -0.295 0.000 2.484 68 G HA2 0.177 4.009 3.960 -0.213 0.000 0.218 68 G HA3 0.177 4.009 3.960 -0.213 0.000 0.218 68 G C 1.591 176.212 174.900 -0.465 0.000 1.130 68 G CA 1.090 45.976 45.100 -0.356 0.000 0.784 68 G HN 0.627 nan 8.290 nan 0.000 0.543 69 A N -0.303 122.168 122.820 -0.580 0.000 2.307 69 A HA 0.579 4.772 4.320 -0.213 0.000 0.218 69 A C 1.349 178.722 177.584 -0.351 0.000 1.228 69 A CA 1.083 52.740 52.037 -0.633 0.000 0.857 69 A CB -0.574 17.818 19.000 -1.014 0.000 0.897 69 A HN 1.681 nan 8.150 nan 0.000 0.495 73 Y N 0.439 120.739 120.300 -0.001 0.000 2.712 73 Y HA 0.086 4.510 4.550 -0.210 0.000 0.333 73 Y C 1.668 177.566 175.900 -0.003 0.000 1.225 73 Y CA 1.820 59.919 58.100 -0.001 0.000 1.499 73 Y CB 0.612 39.073 38.460 0.002 0.000 1.288 73 Y HN 0.960 nan 8.280 nan 0.000 0.575 74 G N 1.610 110.508 108.800 0.163 0.000 2.168 74 G HA2 -0.258 3.574 3.960 -0.213 0.000 0.263 74 G HA3 -0.258 3.574 3.960 -0.213 0.000 0.263 74 G C -0.550 174.378 174.900 0.047 0.000 0.977 74 G CA 0.150 45.300 45.100 0.083 0.000 0.659 74 G HN 0.532 nan 8.290 nan 0.000 0.533 75 V N 0.822 120.757 119.914 0.035 0.000 2.495 75 V HA 0.555 4.548 4.120 -0.213 0.000 0.298 75 V C -0.266 175.837 176.094 0.015 0.000 1.031 75 V CA -1.203 61.108 62.300 0.018 0.000 0.871 75 V CB 1.954 33.782 31.823 0.008 0.000 0.988 75 V HN 0.247 nan 8.190 nan 0.000 0.432 76 E N 2.288 122.499 120.200 0.019 0.000 2.174 76 E HA 0.361 4.583 4.350 -0.213 0.000 0.282 76 E C -0.451 176.182 176.600 0.055 0.000 0.992 76 E CA -0.284 56.131 56.400 0.025 0.000 0.803 76 E CB 1.759 31.469 29.700 0.018 0.000 1.090 76 E HN 0.600 nan 8.360 nan 0.000 0.396 77 T N 3.527 118.136 114.554 0.091 0.000 2.733 77 T HA 0.174 4.396 4.350 -0.213 0.000 0.294 77 T C -0.036 174.813 174.700 0.249 0.000 0.956 77 T CA -0.895 61.300 62.100 0.159 0.000 0.987 77 T CB 0.471 69.471 68.868 0.219 0.000 0.920 77 T HN 0.373 nan 8.240 nan 0.000 0.470 78 D N 1.461 121.974 120.400 0.188 0.000 2.423 78 D HA 0.042 4.554 4.640 -0.213 0.000 0.255 78 D C 1.271 177.631 176.300 0.100 0.000 1.174 78 D CA -1.074 53.053 54.000 0.213 0.000 1.008 78 D CB 0.583 41.455 40.800 0.120 0.000 1.101 78 D HN 0.577 nan 8.370 nan 0.000 0.516 79 W N 0.533 121.638 121.300 -0.325 0.000 2.333 79 W HA -0.130 4.394 4.660 -0.226 0.000 0.316 79 W C -1.321 175.072 176.519 -0.210 0.000 1.215 79 W CA 1.376 58.306 57.345 -0.692 0.000 1.278 79 W CB -1.533 27.430 29.460 -0.828 0.000 1.154 79 W HN 0.329 nan 8.180 nan 0.000 0.486 80 P HA -0.182 nan 4.420 nan 0.000 0.216 80 P C 1.757 178.848 177.300 -0.348 0.000 1.153 80 P CA 3.383 66.212 63.100 -0.450 0.000 0.858 80 P CB -0.536 31.066 31.700 -0.165 0.000 0.789 81 A N -1.921 120.788 122.820 -0.183 0.000 1.929 81 A HA -0.199 3.993 4.320 -0.213 0.000 0.216 81 A C 2.246 179.771 177.584 -0.099 0.000 1.176 81 A CA 1.175 53.147 52.037 -0.109 0.000 0.628 81 A CB -1.777 17.208 19.000 -0.025 0.000 0.816 81 A HN 0.148 nan 8.150 nan 0.000 0.444 82 Y N -0.251 119.923 120.300 -0.210 0.000 2.114 82 Y HA -0.168 4.244 4.550 -0.230 0.000 0.284 82 Y C 2.010 177.793 175.900 -0.194 0.000 1.143 82 Y CA 1.922 59.974 58.100 -0.080 0.000 1.135 82 Y CB -0.232 38.274 38.460 0.077 0.000 0.980 82 Y HN 0.264 nan 8.280 nan 0.000 0.499 83 I N 0.673 120.917 120.570 -0.543 0.000 2.353 83 I HA -0.187 3.856 4.170 -0.213 0.000 0.248 83 I C 2.377 178.298 176.117 -0.327 0.000 1.119 83 I CA 1.524 62.471 61.300 -0.589 0.000 1.417 83 I CB -0.747 36.619 38.000 -1.057 0.000 1.078 83 I HN 0.427 nan 8.210 nan 0.000 0.421 84 E N 0.152 120.164 120.200 -0.313 0.000 2.038 84 E HA -0.232 3.991 4.350 -0.213 0.000 0.195 84 E C 2.270 178.737 176.600 -0.221 0.000 1.000 84 E CA 1.442 57.707 56.400 -0.225 0.000 0.803 84 E CB -0.615 28.974 29.700 -0.186 0.000 0.750 84 E HN 0.566 nan 8.360 nan 0.000 0.448 85 G N -0.033 108.629 108.800 -0.230 0.000 2.442 85 G HA2 -0.277 3.556 3.960 -0.213 0.000 0.219 85 G HA3 -0.277 3.556 3.960 -0.213 0.000 0.219 85 G C 1.138 175.820 174.900 -0.363 0.000 1.141 85 G CA 0.736 45.669 45.100 -0.278 0.000 0.763 85 G HN 0.400 nan 8.290 nan 0.000 0.554 86 W N 1.071 122.096 121.300 -0.458 0.000 2.363 86 W HA 0.059 4.542 4.660 -0.296 0.000 0.296 86 W C 2.809 179.150 176.519 -0.297 0.000 1.212 86 W CA 1.326 58.407 57.345 -0.441 0.000 1.260 86 W CB 0.148 29.229 29.460 -0.632 0.000 1.131 86 W HN 0.150 nan 8.180 nan 0.000 0.530 87 K N 0.091 120.383 120.400 -0.179 0.000 2.063 87 K HA -0.196 3.996 4.320 -0.213 0.000 0.208 87 K C 1.836 178.207 176.600 -0.381 0.000 1.048 87 K CA 1.610 57.491 56.287 -0.677 0.000 0.928 87 K CB -0.285 31.705 32.500 -0.851 0.000 0.713 87 K HN 0.131 nan 8.250 nan 0.000 0.442 88 K N 0.648 120.884 120.400 -0.274 0.000 2.025 88 K HA -0.137 4.056 4.320 -0.213 0.000 0.207 88 K C 2.145 178.597 176.600 -0.245 0.000 1.049 88 K CA 0.976 57.136 56.287 -0.213 0.000 0.933 88 K CB -0.274 32.103 32.500 -0.206 0.000 0.714 88 K HN 0.011 nan 8.250 nan 0.000 0.438 89 L N 1.528 122.526 121.223 -0.375 0.000 1.990 89 L HA -0.207 4.006 4.340 -0.213 0.000 0.213 89 L C 2.276 178.885 176.870 -0.436 0.000 1.072 89 L CA 2.140 56.679 54.840 -0.502 0.000 0.755 89 L CB -0.853 40.656 42.059 -0.917 0.000 0.889 89 L HN 0.163 nan 8.230 nan 0.000 0.432 90 A N -1.754 120.907 122.820 -0.264 0.000 1.908 90 A HA -0.222 3.971 4.320 -0.213 0.000 0.218 90 A C 2.269 179.771 177.584 -0.137 0.000 1.181 90 A CA 2.400 54.302 52.037 -0.225 0.000 0.627 90 A CB -1.281 17.991 19.000 0.453 0.000 0.818 90 A HN 0.568 nan 8.150 nan 0.000 0.445 91 T N -0.449 114.118 114.554 0.022 0.000 2.708 91 T HA -0.141 4.081 4.350 -0.213 0.000 0.266 91 T C 1.711 176.375 174.700 -0.059 0.000 1.037 91 T CA 1.709 63.830 62.100 0.035 0.000 1.146 91 T CB -0.410 68.503 68.868 0.075 0.000 0.865 91 T HN 0.600 nan 8.240 nan 0.000 0.435 92 D N 0.663 120.993 120.400 -0.116 0.000 2.117 92 D HA -0.097 4.416 4.640 -0.213 0.000 0.197 92 D C 2.321 178.558 176.300 -0.105 0.000 0.987 92 D CA 0.887 54.821 54.000 -0.110 0.000 0.829 92 D CB -0.014 40.703 40.800 -0.139 0.000 0.961 92 D HN 0.265 nan 8.370 nan 0.000 0.460 93 E N -0.055 120.023 120.200 -0.203 0.000 2.085 93 E HA -0.147 4.075 4.350 -0.213 0.000 0.194 93 E C 2.420 179.010 176.600 -0.015 0.000 0.994 93 E CA 0.603 56.905 56.400 -0.163 0.000 0.801 93 E CB -0.244 29.153 29.700 -0.504 0.000 0.743 93 E HN 0.427 nan 8.360 nan 0.000 0.453 94 L N 0.649 121.843 121.223 -0.048 0.000 2.156 94 L HA -0.117 4.095 4.340 -0.213 0.000 0.208 94 L C 2.315 179.253 176.870 0.113 0.000 1.095 94 L CA 0.810 55.702 54.840 0.086 0.000 0.770 94 L CB -0.255 41.831 42.059 0.046 0.000 0.914 94 L HN 0.077 nan 8.230 nan 0.000 0.439 95 E N 0.276 120.502 120.200 0.044 0.000 2.072 95 E HA -0.211 4.011 4.350 -0.213 0.000 0.191 95 E C 2.135 178.764 176.600 0.048 0.000 0.985 95 E CA 1.030 57.452 56.400 0.036 0.000 0.801 95 E CB 0.086 29.788 29.700 0.004 0.000 0.750 95 E HN 0.398 nan 8.360 nan 0.000 0.452 96 K N 0.098 120.533 120.400 0.059 0.000 2.025 96 K HA -0.184 4.008 4.320 -0.213 0.000 0.207 96 K C 2.111 178.772 176.600 0.101 0.000 1.049 96 K CA 1.233 57.559 56.287 0.066 0.000 0.933 96 K CB -0.302 32.240 32.500 0.071 0.000 0.714 96 K HN 0.113 nan 8.250 nan 0.000 0.438 97 Y N 1.542 121.868 120.300 0.044 0.000 2.114 97 Y HA -0.320 4.108 4.550 -0.203 0.000 0.282 97 Y C 2.143 178.066 175.900 0.038 0.000 1.165 97 Y CA 1.678 59.813 58.100 0.059 0.000 1.148 97 Y CB -0.490 38.026 38.460 0.094 0.000 0.972 97 Y HN 0.069 nan 8.280 nan 0.000 0.504 98 A N -0.177 122.652 122.820 0.015 0.000 2.015 98 A HA -0.143 4.049 4.320 -0.213 0.000 0.219 98 A C 2.002 179.522 177.584 -0.107 0.000 1.163 98 A CA 1.661 53.655 52.037 -0.072 0.000 0.646 98 A CB -0.467 18.551 19.000 0.030 0.000 0.806 98 A HN 0.535 nan 8.150 nan 0.000 0.448 99 K N -0.121 120.238 120.400 -0.069 0.000 2.417 99 K HA 0.071 4.263 4.320 -0.213 0.000 0.196 99 K C -0.355 176.202 176.600 -0.073 0.000 1.023 99 K CA 0.098 56.350 56.287 -0.059 0.000 1.122 99 K CB 0.144 32.629 32.500 -0.025 0.000 0.850 99 K HN 0.442 nan 8.250 nan 0.000 0.521 100 N N 2.027 120.654 118.700 -0.122 0.000 2.735 100 N HA -0.180 4.432 4.740 -0.213 0.000 0.248 100 N C -1.105 174.384 175.510 -0.035 0.000 1.083 100 N CA 1.092 54.079 53.050 -0.105 0.000 0.703 100 N CB -1.341 37.087 38.487 -0.097 0.000 1.005 100 N HN 0.483 nan 8.380 nan 0.000 0.550 101 E N 0.221 120.418 120.200 -0.006 0.000 2.202 101 E HA 0.438 4.660 4.350 -0.213 0.000 0.272 101 E C -2.374 174.262 176.600 0.060 0.000 0.951 101 E CA -1.935 54.478 56.400 0.023 0.000 0.813 101 E CB 1.035 30.747 29.700 0.021 0.000 1.151 101 E HN -0.041 nan 8.360 nan 0.000 0.398 102 P HA -0.037 nan 4.420 nan 0.000 0.264 102 P C -0.549 176.818 177.300 0.112 0.000 1.193 102 P CA 0.054 63.206 63.100 0.088 0.000 0.763 102 P CB 0.352 32.094 31.700 0.070 0.000 0.810 103 T N -0.115 114.533 114.554 0.157 0.000 2.927 103 T HA 0.346 4.569 4.350 -0.213 0.000 0.281 103 T C 1.354 176.176 174.700 0.202 0.000 0.998 103 T CA -0.840 61.373 62.100 0.188 0.000 1.019 103 T CB 0.595 69.625 68.868 0.270 0.000 1.061 103 T HN 0.128 nan 8.240 nan 0.000 0.518 104 L N 0.500 121.858 121.223 0.225 0.000 2.141 104 L HA 0.061 4.274 4.340 -0.213 0.000 0.209 104 L C 2.488 179.596 176.870 0.398 0.000 1.094 104 L CA 0.667 55.668 54.840 0.267 0.000 0.763 104 L CB -0.600 41.599 42.059 0.232 0.000 0.908 104 L HN 0.622 nan 8.230 nan 0.000 0.437 105 I N 0.342 121.197 120.570 0.474 0.000 2.315 105 I HA -0.245 3.797 4.170 -0.213 0.000 0.248 105 I C 2.685 178.965 176.117 0.272 0.000 1.117 105 I CA 1.298 62.856 61.300 0.430 0.000 1.404 105 I CB -0.255 38.036 38.000 0.486 0.000 1.071 105 I HN 0.111 nan 8.210 nan 0.000 0.419 106 R N 0.971 121.608 120.500 0.228 0.000 2.073 106 R HA -0.081 4.131 4.340 -0.213 0.000 0.234 106 R C 2.129 178.507 176.300 0.131 0.000 1.134 106 R CA 2.030 58.209 56.100 0.132 0.000 0.952 106 R CB -0.893 29.480 30.300 0.121 0.000 0.850 106 R HN 0.452 nan 8.270 nan 0.000 0.433 107 I N -0.611 120.066 120.570 0.178 0.000 2.208 107 I HA -0.271 3.771 4.170 -0.213 0.000 0.245 107 I C 2.053 178.318 176.117 0.247 0.000 1.097 107 I CA 1.301 62.706 61.300 0.174 0.000 1.363 107 I CB -0.442 37.650 38.000 0.153 0.000 1.051 107 I HN 0.337 nan 8.210 nan 0.000 0.413 108 W N 1.992 123.322 121.300 0.051 0.000 2.379 108 W HA -0.059 4.547 4.660 -0.090 0.000 0.307 108 W C 2.396 178.965 176.519 0.083 0.000 1.200 108 W CA 1.469 58.834 57.345 0.033 0.000 1.297 108 W CB -1.173 28.245 29.460 -0.070 0.000 1.140 108 W HN 0.088 nan 8.180 nan 0.000 0.507 109 G N 0.393 109.239 108.800 0.077 0.000 2.469 109 G HA2 -0.326 3.507 3.960 -0.213 0.000 0.219 109 G HA3 -0.326 3.507 3.960 -0.213 0.000 0.219 109 G C 1.306 176.192 174.900 -0.024 0.000 1.150 109 G CA 1.439 46.486 45.100 -0.090 0.000 0.763 109 G HN 0.216 nan 8.290 nan 0.000 0.561 110 D N 0.755 121.166 120.400 0.018 0.000 2.144 110 D HA -0.001 4.512 4.640 -0.213 0.000 0.199 110 D C 2.814 179.211 176.300 0.162 0.000 0.984 110 D CA 1.130 55.158 54.000 0.048 0.000 0.834 110 D CB -0.347 40.484 40.800 0.052 0.000 0.955 110 D HN 0.312 nan 8.370 nan 0.000 0.465 111 A N 0.558 123.514 122.820 0.227 0.000 1.898 111 A HA -0.118 4.075 4.320 -0.213 0.000 0.216 111 A C 2.132 179.908 177.584 0.319 0.000 1.181 111 A CA 0.872 53.080 52.037 0.285 0.000 0.620 111 A CB -0.593 18.616 19.000 0.348 0.000 0.819 111 A HN 0.235 nan 8.150 nan 0.000 0.442 112 L N -1.788 119.660 121.223 0.374 0.000 2.072 112 L HA 0.035 4.248 4.340 -0.213 0.000 0.205 112 L C 2.092 179.082 176.870 0.200 0.000 1.079 112 L CA 1.747 56.736 54.840 0.248 0.000 0.752 112 L CB -0.776 41.364 42.059 0.134 0.000 0.906 112 L HN 0.312 nan 8.230 nan 0.000 0.436 113 F N 0.262 120.210 119.950 -0.004 0.000 2.216 113 F HA -0.188 4.196 4.527 -0.238 0.000 0.300 113 F C 2.348 178.157 175.800 0.016 0.000 1.085 113 F CA 1.562 59.558 58.000 -0.007 0.000 1.326 113 F CB -0.889 38.102 39.000 -0.015 0.000 1.027 113 F HN 0.260 nan 8.300 nan 0.000 0.497 114 D N 0.034 120.559 120.400 0.208 0.000 2.221 114 D HA -0.177 4.335 4.640 -0.213 0.000 0.204 114 D C 2.133 178.479 176.300 0.077 0.000 0.982 114 D CA 1.207 55.283 54.000 0.126 0.000 0.857 114 D CB -0.109 40.763 40.800 0.119 0.000 0.934 114 D HN 0.291 nan 8.370 nan 0.000 0.475 115 I N -1.054 119.552 120.570 0.061 0.000 2.494 115 I HA -0.113 3.929 4.170 -0.213 0.000 0.250 115 I C 2.080 178.194 176.117 -0.004 0.000 1.112 115 I CA 0.272 61.584 61.300 0.020 0.000 1.438 115 I CB 0.217 38.210 38.000 -0.011 0.000 1.111 115 I HN -0.074 nan 8.210 nan 0.000 0.431 116 V N -0.331 119.559 119.914 -0.040 0.000 2.535 116 V HA -0.112 3.880 4.120 -0.213 0.000 0.246 116 V C 0.691 176.734 176.094 -0.086 0.000 1.045 116 V CA 0.892 63.145 62.300 -0.078 0.000 1.058 116 V CB -0.494 31.232 31.823 -0.162 0.000 0.689 116 V HN 0.343 nan 8.190 nan 0.000 0.461 117 D N 0.825 121.167 120.400 -0.097 0.000 2.338 117 D HA 0.023 4.536 4.640 -0.213 0.000 0.255 117 D C 1.343 177.639 176.300 -0.007 0.000 1.237 117 D CA 0.115 54.082 54.000 -0.056 0.000 0.883 117 D CB 0.995 41.783 40.800 -0.020 0.000 1.087 117 D HN 0.222 nan 8.370 nan 0.000 0.485 118 K N 3.019 123.416 120.400 -0.004 0.000 2.113 118 K HA -0.195 3.997 4.320 -0.213 0.000 0.208 118 K C 0.297 176.906 176.600 0.015 0.000 1.047 118 K CA 1.461 57.752 56.287 0.007 0.000 0.928 118 K CB 0.232 32.736 32.500 0.006 0.000 0.716 118 K HN 0.377 nan 8.250 nan 0.000 0.446 119 D N 0.407 120.818 120.400 0.018 0.000 2.350 119 D HA -0.028 4.485 4.640 -0.213 0.000 0.213 119 D C -0.160 176.160 176.300 0.034 0.000 1.031 119 D CA 0.278 54.293 54.000 0.024 0.000 0.861 119 D CB 0.326 41.140 40.800 0.024 0.000 0.926 119 D HN 0.244 nan 8.370 nan 0.000 0.520 120 Q N -0.109 119.717 119.800 0.043 0.000 2.453 120 Q HA -0.236 3.977 4.340 -0.213 0.000 0.294 120 Q C 0.036 176.074 176.000 0.062 0.000 1.295 120 Q CA 0.326 56.164 55.803 0.058 0.000 0.853 120 Q CB -1.604 27.164 28.738 0.050 0.000 1.193 120 Q HN 0.079 nan 8.270 nan 0.000 0.461 121 N N -0.651 118.090 118.700 0.067 0.000 2.234 121 N HA 0.225 4.837 4.740 -0.213 0.000 0.227 121 N C 0.609 176.170 175.510 0.085 0.000 1.151 121 N CA 0.991 54.078 53.050 0.062 0.000 0.865 121 N CB 0.733 39.247 38.487 0.044 0.000 1.066 121 N HN 0.480 nan 8.380 nan 0.000 0.515 122 G N -0.371 108.515 108.800 0.144 0.000 2.160 122 G HA2 0.017 3.850 3.960 -0.213 0.000 0.244 122 G HA3 0.017 3.850 3.960 -0.213 0.000 0.244 122 G C -0.127 174.957 174.900 0.307 0.000 1.022 122 G CA 0.239 45.463 45.100 0.206 0.000 0.741 122 G HN 0.706 nan 8.290 nan 0.000 0.508 123 A N -0.630 122.357 122.820 0.278 0.000 2.574 123 A HA 0.876 5.068 4.320 -0.213 0.000 0.297 123 A C -0.331 177.274 177.584 0.037 0.000 1.062 123 A CA -0.267 51.900 52.037 0.217 0.000 0.686 123 A CB 1.376 20.436 19.000 0.100 0.000 1.285 123 A HN 1.743 nan 8.150 nan 0.000 0.403 124 I N -0.621 119.920 120.570 -0.047 0.000 2.740 124 I HA 0.837 4.879 4.170 -0.213 0.000 0.303 124 I C 0.300 176.485 176.117 0.113 0.000 1.044 124 I CA -0.596 60.651 61.300 -0.087 0.000 1.064 124 I CB 2.233 40.053 38.000 -0.300 0.000 1.249 124 I HN 0.704 nan 8.210 nan 0.000 0.433 125 T N 1.317 115.936 114.554 0.108 0.000 2.816 125 T HA 0.225 4.447 4.350 -0.213 0.000 0.282 125 T C 0.857 175.603 174.700 0.076 0.000 0.993 125 T CA -0.608 61.567 62.100 0.124 0.000 0.994 125 T CB 1.551 70.435 68.868 0.027 0.000 1.025 125 T HN 0.726 nan 8.240 nan 0.000 0.529 126 L N 0.423 121.474 121.223 -0.287 0.000 2.083 126 L HA 0.009 4.222 4.340 -0.213 0.000 0.209 126 L C 1.905 178.668 176.870 -0.178 0.000 1.083 126 L CA 1.931 56.403 54.840 -0.613 0.000 0.752 126 L CB -1.012 40.548 42.059 -0.832 0.000 0.899 126 L HN 0.686 nan 8.230 nan 0.000 0.433 127 D N -0.310 120.027 120.400 -0.105 0.000 2.144 127 D HA -0.169 4.344 4.640 -0.213 0.000 0.200 127 D C 2.098 178.401 176.300 0.005 0.000 0.978 127 D CA 1.295 55.266 54.000 -0.050 0.000 0.833 127 D CB 0.040 40.816 40.800 -0.041 0.000 0.961 127 D HN 0.535 nan 8.370 nan 0.000 0.470 128 E N -0.254 119.968 120.200 0.037 0.000 2.106 128 E HA -0.126 4.096 4.350 -0.213 0.000 0.192 128 E C 1.947 178.650 176.600 0.171 0.000 0.984 128 E CA 0.337 56.778 56.400 0.068 0.000 0.806 128 E CB -0.110 29.608 29.700 0.029 0.000 0.750 128 E HN 0.439 nan 8.360 nan 0.000 0.458 129 W N 2.201 123.502 121.300 0.001 0.000 2.358 129 W HA -0.199 4.289 4.660 -0.287 0.000 0.303 129 W C 1.551 178.111 176.519 0.069 0.000 1.208 129 W CA 1.121 58.512 57.345 0.076 0.000 1.274 129 W CB 0.098 29.661 29.460 0.173 0.000 1.138 129 W HN -0.031 nan 8.180 nan 0.000 0.515 130 K N 0.350 120.751 120.400 0.002 0.000 2.032 130 K HA -0.191 4.002 4.320 -0.213 0.000 0.209 130 K C 2.332 178.863 176.600 -0.114 0.000 1.048 130 K CA 1.818 58.030 56.287 -0.124 0.000 0.927 130 K CB -0.704 31.750 32.500 -0.076 0.000 0.712 130 K HN 0.100 nan 8.250 nan 0.000 0.441 131 A N 1.135 123.933 122.820 -0.036 0.000 1.873 131 A HA -0.247 3.946 4.320 -0.213 0.000 0.218 131 A C 2.154 179.723 177.584 -0.024 0.000 1.193 131 A CA 1.773 53.798 52.037 -0.019 0.000 0.629 131 A CB -0.946 18.064 19.000 0.018 0.000 0.826 131 A HN 0.464 nan 8.150 nan 0.000 0.447 132 Y N 1.759 122.007 120.300 -0.085 0.000 2.089 132 Y HA -0.232 4.157 4.550 -0.268 0.000 0.282 132 Y C 2.935 178.750 175.900 -0.143 0.000 1.139 132 Y CA 2.815 60.868 58.100 -0.079 0.000 1.123 132 Y CB -0.972 37.467 38.460 -0.035 0.000 0.980 132 Y HN 0.439 nan 8.280 nan 0.000 0.493 133 T N -1.834 112.364 114.554 -0.594 0.000 2.833 133 T HA -0.155 4.067 4.350 -0.213 0.000 0.269 133 T C 1.732 176.182 174.700 -0.418 0.000 1.054 133 T CA 1.718 63.407 62.100 -0.685 0.000 1.135 133 T CB -0.365 68.044 68.868 -0.764 0.000 0.869 133 T HN 0.362 nan 8.240 nan 0.000 0.466 134 K N 1.170 121.394 120.400 -0.294 0.000 2.167 134 K HA 0.317 4.509 4.320 -0.213 0.000 0.203 134 K C 2.799 179.320 176.600 -0.132 0.000 1.052 134 K CA 0.808 56.992 56.287 -0.171 0.000 0.956 134 K CB -0.316 32.111 32.500 -0.122 0.000 0.735 134 K HN 0.430 nan 8.250 nan 0.000 0.451 135 A N 1.744 124.470 122.820 -0.157 0.000 1.877 135 A HA -0.125 4.068 4.320 -0.213 0.000 0.216 135 A C 2.394 179.923 177.584 -0.091 0.000 1.186 135 A CA 1.897 53.875 52.037 -0.099 0.000 0.620 135 A CB -0.703 18.255 19.000 -0.070 0.000 0.822 135 A HN 0.308 nan 8.150 nan 0.000 0.443 136 A N -2.077 120.613 122.820 -0.216 0.000 1.969 136 A HA 0.303 4.495 4.320 -0.213 0.000 0.218 136 A C 2.221 179.878 177.584 0.122 0.000 1.169 136 A CA 1.810 53.795 52.037 -0.086 0.000 0.635 136 A CB -1.005 17.814 19.000 -0.303 0.000 0.810 136 A HN 1.988 nan 8.150 nan 0.000 0.445 137 G N -1.234 107.578 108.800 0.020 0.000 2.176 137 G HA2 -0.302 3.531 3.960 -0.213 0.000 0.253 137 G HA3 -0.302 3.531 3.960 -0.213 0.000 0.253 137 G C 0.911 175.770 174.900 -0.070 0.000 0.979 137 G CA 0.531 45.690 45.100 0.098 0.000 0.641 137 G HN 0.789 nan 8.290 nan 0.000 0.530 138 I N 0.371 120.812 120.570 -0.215 0.000 2.454 138 I HA 0.212 4.254 4.170 -0.213 0.000 0.254 138 I C 0.793 176.774 176.117 -0.227 0.000 1.156 138 I CA 1.129 62.147 61.300 -0.471 0.000 1.433 138 I CB -0.024 37.842 38.000 -0.224 0.000 1.082 138 I HN 0.283 nan 8.210 nan 0.000 0.432 139 I N 0.321 120.805 120.570 -0.144 0.000 2.465 139 I HA 0.173 4.216 4.170 -0.213 0.000 0.291 139 I C 0.310 176.370 176.117 -0.095 0.000 1.014 139 I CA -0.667 60.584 61.300 -0.082 0.000 1.093 139 I CB 1.917 39.872 38.000 -0.074 0.000 1.267 139 I HN 0.036 nan 8.210 nan 0.000 0.431 140 Q N 2.333 122.100 119.800 -0.054 0.000 2.390 140 Q HA 0.116 4.329 4.340 -0.213 0.000 0.216 140 Q C 0.713 176.690 176.000 -0.039 0.000 0.916 140 Q CA 0.501 56.280 55.803 -0.041 0.000 0.911 140 Q CB 0.691 29.420 28.738 -0.016 0.000 1.035 140 Q HN 0.776 nan 8.270 nan 0.000 0.541 141 S N -0.820 114.863 115.700 -0.030 0.000 2.593 141 S HA 0.384 4.726 4.470 -0.213 0.000 0.297 141 S C 0.889 175.471 174.600 -0.030 0.000 1.112 141 S CA -0.481 57.704 58.200 -0.025 0.000 1.043 141 S CB 2.039 65.233 63.200 -0.011 0.000 1.054 141 S HN -0.029 nan 8.310 nan 0.000 0.516 142 S N 1.136 116.818 115.700 -0.031 0.000 2.382 142 S HA -0.143 4.199 4.470 -0.213 0.000 0.228 142 S C 1.700 176.290 174.600 -0.017 0.000 1.027 142 S CA 1.524 59.704 58.200 -0.033 0.000 0.991 142 S CB -0.595 62.583 63.200 -0.037 0.000 0.823 142 S HN 0.919 nan 8.310 nan 0.000 0.469 143 E N 1.021 121.216 120.200 -0.009 0.000 2.097 143 E HA -0.230 3.992 4.350 -0.213 0.000 0.196 143 E C 1.233 177.843 176.600 0.018 0.000 1.000 143 E CA 1.547 57.948 56.400 0.001 0.000 0.804 143 E CB -0.037 29.663 29.700 0.001 0.000 0.740 143 E HN 0.356 nan 8.360 nan 0.000 0.454 144 D N -0.107 120.306 120.400 0.022 0.000 2.117 144 D HA -0.125 4.387 4.640 -0.213 0.000 0.198 144 D C 2.081 178.431 176.300 0.084 0.000 0.982 144 D CA 1.015 55.042 54.000 0.044 0.000 0.828 144 D CB -0.579 40.246 40.800 0.043 0.000 0.967 144 D HN 0.313 nan 8.370 nan 0.000 0.464 145 C N 1.084 120.427 119.300 0.073 0.000 2.403 145 C HA -0.122 4.210 4.460 -0.213 0.000 0.277 145 C C 2.544 177.672 174.990 0.231 0.000 1.248 145 C CA 0.554 59.677 59.018 0.175 0.000 1.762 145 C CB -0.889 26.875 27.740 0.040 0.000 2.014 145 C HN 0.419 nan 8.230 nan 0.000 0.486 146 E N 0.376 120.627 120.200 0.085 0.000 2.150 146 E HA -0.227 3.995 4.350 -0.213 0.000 0.193 146 E C 2.058 178.715 176.600 0.096 0.000 0.985 146 E CA 1.029 57.456 56.400 0.045 0.000 0.814 146 E CB -0.194 29.503 29.700 -0.005 0.000 0.752 146 E HN 0.675 nan 8.360 nan 0.000 0.466 147 E N 0.142 120.390 120.200 0.079 0.000 2.153 147 E HA -0.152 4.071 4.350 -0.213 0.000 0.194 147 E C 1.709 178.330 176.600 0.035 0.000 0.988 147 E CA 1.456 57.885 56.400 0.047 0.000 0.811 147 E CB 0.144 29.860 29.700 0.026 0.000 0.746 147 E HN 0.116 nan 8.360 nan 0.000 0.466 148 T N 0.022 114.626 114.554 0.083 0.000 2.720 148 T HA -0.179 4.043 4.350 -0.213 0.000 0.268 148 T C 1.312 175.965 174.700 -0.080 0.000 1.037 148 T CA 1.388 63.463 62.100 -0.042 0.000 1.144 148 T CB -0.407 68.465 68.868 0.005 0.000 0.864 148 T HN 0.229 nan 8.240 nan 0.000 0.444 149 F N 0.798 120.643 119.950 -0.174 0.000 2.407 149 F HA 0.094 4.490 4.527 -0.218 0.000 0.299 149 F C 2.625 178.351 175.800 -0.124 0.000 1.097 149 F CA 0.378 58.278 58.000 -0.166 0.000 1.422 149 F CB -0.067 38.864 39.000 -0.114 0.000 1.067 149 F HN -0.020 nan 8.300 nan 0.000 0.539 150 R N 0.239 120.770 120.500 0.052 0.000 2.075 150 R HA -0.088 4.124 4.340 -0.213 0.000 0.226 150 R C 2.007 178.272 176.300 -0.059 0.000 1.114 150 R CA 1.255 57.353 56.100 -0.003 0.000 0.972 150 R CB -0.381 29.923 30.300 0.007 0.000 0.869 150 R HN 0.140 nan 8.270 nan 0.000 0.437 151 V N 0.908 120.766 119.914 -0.093 0.000 2.358 151 V HA -0.173 3.819 4.120 -0.213 0.000 0.246 151 V C 1.317 177.312 176.094 -0.166 0.000 1.047 151 V CA 0.896 63.122 62.300 -0.124 0.000 1.035 151 V CB -0.241 31.492 31.823 -0.150 0.000 0.658 151 V HN 0.391 nan 8.190 nan 0.000 0.452 152 C N 0.511 119.667 119.300 -0.240 0.000 2.422 152 C HA 0.300 4.633 4.460 -0.213 0.000 0.364 152 C C 0.259 175.111 174.990 -0.228 0.000 1.251 152 C CA -1.051 57.797 59.018 -0.283 0.000 2.441 152 C CB 0.108 27.584 27.740 -0.440 0.000 2.393 152 C HN 0.420 nan 8.230 nan 0.000 0.606 153 D N 2.153 122.432 120.400 -0.203 0.000 2.336 153 D HA 0.291 4.803 4.640 -0.213 0.000 0.249 153 D C -0.011 176.175 176.300 -0.190 0.000 1.213 153 D CA 0.212 54.118 54.000 -0.157 0.000 0.870 153 D CB 0.463 41.191 40.800 -0.118 0.000 1.076 153 D HN 0.212 nan 8.370 nan 0.000 0.483 154 I N 2.445 122.917 120.570 -0.163 0.000 2.428 154 I HA 0.087 4.130 4.170 -0.213 0.000 0.296 154 I C 0.813 176.878 176.117 -0.087 0.000 0.985 154 I CA -0.797 60.409 61.300 -0.158 0.000 1.260 154 I CB 1.272 39.211 38.000 -0.101 0.000 1.389 154 I HN 0.321 nan 8.210 nan 0.000 0.484 155 D N 3.868 124.225 120.400 -0.072 0.000 2.398 155 D HA 0.077 4.590 4.640 -0.213 0.000 0.247 155 D C 0.592 176.882 176.300 -0.016 0.000 1.227 155 D CA -0.192 53.784 54.000 -0.040 0.000 0.980 155 D CB 0.722 41.502 40.800 -0.033 0.000 1.106 155 D HN 0.400 nan 8.370 nan 0.000 0.493 156 E N -0.867 119.326 120.200 -0.011 0.000 2.204 156 E HA -0.104 4.118 4.350 -0.213 0.000 0.194 156 E C 1.677 178.281 176.600 0.006 0.000 0.989 156 E CA 1.375 57.773 56.400 -0.003 0.000 0.824 156 E CB -0.266 29.431 29.700 -0.004 0.000 0.756 156 E HN 0.522 nan 8.360 nan 0.000 0.477 157 S N -0.592 115.114 115.700 0.010 0.000 2.603 157 S HA 0.172 4.515 4.470 -0.213 0.000 0.220 157 S C 1.527 176.148 174.600 0.035 0.000 0.967 157 S CA 0.182 58.393 58.200 0.018 0.000 0.920 157 S CB -0.108 63.103 63.200 0.017 0.000 0.773 157 S HN 0.339 nan 8.310 nan 0.000 0.529 158 G N 0.520 109.347 108.800 0.045 0.000 2.182 158 G HA2 -0.212 3.620 3.960 -0.213 0.000 0.248 158 G HA3 -0.212 3.620 3.960 -0.213 0.000 0.248 158 G C -0.358 174.647 174.900 0.175 0.000 1.042 158 G CA 0.037 45.195 45.100 0.097 0.000 0.775 158 G HN 0.623 nan 8.290 nan 0.000 0.501 159 Q N -1.334 118.524 119.800 0.097 0.000 2.387 159 Q HA 0.703 4.915 4.340 -0.213 0.000 0.273 159 Q C -0.688 175.261 176.000 -0.086 0.000 1.089 159 Q CA -1.172 54.686 55.803 0.092 0.000 0.824 159 Q CB 2.402 31.175 28.738 0.058 0.000 1.367 159 Q HN 0.323 nan 8.270 nan 0.000 0.443 160 L N 3.000 124.102 121.223 -0.202 0.000 2.265 160 L HA 0.284 4.497 4.340 -0.213 0.000 0.289 160 L C -0.616 176.208 176.870 -0.077 0.000 1.033 160 L CA -0.054 54.552 54.840 -0.391 0.000 0.814 160 L CB 0.820 42.382 42.059 -0.829 0.000 1.203 160 L HN 0.600 nan 8.230 nan 0.000 0.423 161 D N 3.572 123.923 120.400 -0.083 0.000 2.253 161 D HA -0.000 4.512 4.640 -0.213 0.000 0.249 161 D C 0.839 177.058 176.300 -0.135 0.000 1.049 161 D CA -0.424 53.576 54.000 0.000 0.000 0.929 161 D CB 2.074 42.844 40.800 -0.049 0.000 1.176 161 D HN 0.420 nan 8.370 nan 0.000 0.437 162 V N 2.437 122.155 119.914 -0.327 0.000 2.490 162 V HA -0.232 3.760 4.120 -0.213 0.000 0.250 162 V C 1.425 177.285 176.094 -0.389 0.000 1.061 162 V CA 2.086 63.937 62.300 -0.749 0.000 1.064 162 V CB -0.505 30.776 31.823 -0.903 0.000 0.670 162 V HN 0.545 nan 8.190 nan 0.000 0.461 163 D N -0.135 120.128 120.400 -0.228 0.000 2.104 163 D HA -0.117 4.395 4.640 -0.213 0.000 0.194 163 D C 1.422 177.632 176.300 -0.150 0.000 0.994 163 D CA 1.332 55.247 54.000 -0.143 0.000 0.830 163 D CB -0.188 40.558 40.800 -0.089 0.000 0.959 163 D HN 0.662 nan 8.370 nan 0.000 0.452 167 R N 2.007 122.466 120.500 -0.069 0.000 2.083 167 R HA 0.016 4.229 4.340 -0.213 0.000 0.237 167 R C 2.187 178.442 176.300 -0.075 0.000 1.137 167 R CA 1.967 58.029 56.100 -0.063 0.000 0.951 167 R CB -0.469 29.801 30.300 -0.051 0.000 0.851 167 R HN 0.302 nan 8.270 nan 0.000 0.434 168 Q N -0.544 119.171 119.800 -0.140 0.000 2.084 168 Q HA -0.176 4.036 4.340 -0.213 0.000 0.202 168 Q C 2.189 178.161 176.000 -0.047 0.000 0.978 168 Q CA 1.921 57.630 55.803 -0.155 0.000 0.844 168 Q CB -0.379 28.174 28.738 -0.308 0.000 0.898 168 Q HN 0.703 nan 8.270 nan 0.000 0.426 169 H N 0.085 119.112 119.070 -0.071 0.000 2.423 169 H HA 0.011 4.663 4.556 0.159 0.000 0.297 169 H C 2.270 177.605 175.328 0.011 0.000 1.075 169 H CA 0.371 56.422 56.048 0.006 0.000 1.342 169 H CB 0.210 30.058 29.762 0.144 0.000 1.395 169 H HN 0.097 nan 8.280 nan 0.000 0.530 170 L N -0.360 120.935 121.223 0.121 0.000 2.012 170 L HA -0.155 4.057 4.340 -0.213 0.000 0.210 170 L C 2.819 179.759 176.870 0.116 0.000 1.073 170 L CA 1.265 56.155 54.840 0.083 0.000 0.748 170 L CB -0.569 41.479 42.059 -0.019 0.000 0.891 170 L HN 0.372 nan 8.230 nan 0.000 0.431 171 G N -0.850 107.998 108.800 0.080 0.000 2.402 171 G HA2 -0.292 3.541 3.960 -0.213 0.000 0.216 171 G HA3 -0.292 3.541 3.960 -0.213 0.000 0.216 171 G C 1.458 176.453 174.900 0.158 0.000 1.162 171 G CA 0.400 45.561 45.100 0.101 0.000 0.777 171 G HN 0.256 nan 8.290 nan 0.000 0.539 172 F N -0.197 119.718 119.950 -0.058 0.000 2.187 172 F HA 0.144 4.509 4.527 -0.270 0.000 0.295 172 F C 2.167 177.926 175.800 -0.069 0.000 1.091 172 F CA 1.002 58.896 58.000 -0.176 0.000 1.308 172 F CB -0.039 38.706 39.000 -0.425 0.000 1.030 172 F HN 0.232 nan 8.300 nan 0.000 0.487 173 W N -2.247 119.164 121.300 0.186 0.000 2.704 173 W HA 0.033 4.534 4.660 -0.266 0.000 0.266 173 W C 1.571 178.472 176.519 0.635 0.000 1.266 173 W CA 0.372 57.820 57.345 0.173 0.000 1.377 173 W CB -0.225 29.315 29.460 0.133 0.000 1.082 173 W HN -0.018 nan 8.180 nan 0.000 0.608 174 Y N -0.577 120.193 120.300 0.784 0.000 2.498 174 Y HA 0.162 4.612 4.550 -0.167 0.000 0.259 174 Y C 1.489 177.596 175.900 0.345 0.000 1.086 174 Y CA 0.283 58.795 58.100 0.687 0.000 1.287 174 Y CB 0.403 39.139 38.460 0.459 0.000 1.146 174 Y HN -0.316 nan 8.280 nan 0.000 0.523 178 P HA 0.086 nan 4.420 nan 0.000 0.229 178 P C 1.110 178.432 177.300 0.035 0.000 1.160 178 P CA 0.507 63.631 63.100 0.040 0.000 0.777 178 P CB 0.192 31.909 31.700 0.029 0.000 0.814 179 A N -0.307 122.528 122.820 0.025 0.000 2.019 179 A HA -0.138 4.054 4.320 -0.213 0.000 0.219 179 A C 2.025 179.612 177.584 0.005 0.000 1.164 179 A CA 1.385 53.427 52.037 0.009 0.000 0.644 179 A CB -1.469 17.530 19.000 -0.002 0.000 0.805 179 A HN 0.309 nan 8.150 nan 0.000 0.449 180 C N 0.744 120.067 119.300 0.039 0.000 2.754 180 C HA 0.197 4.529 4.460 -0.213 0.000 0.276 180 C C 0.458 175.523 174.990 0.125 0.000 1.264 180 C CA -1.045 58.005 59.018 0.052 0.000 1.700 180 C CB -1.322 26.492 27.740 0.124 0.000 1.885 180 C HN 0.428 nan 8.230 nan 0.000 0.607 181 E N 1.873 122.143 120.200 0.117 0.000 2.415 181 E HA 0.015 4.238 4.350 -0.213 0.000 0.262 181 E C 0.346 176.988 176.600 0.071 0.000 1.038 181 E CA 0.491 56.980 56.400 0.147 0.000 0.921 181 E CB 0.220 29.973 29.700 0.089 0.000 0.950 181 E HN 0.412 nan 8.360 nan 0.000 0.438 182 K N 0.601 121.059 120.400 0.098 0.000 3.281 182 K HA -0.235 3.957 4.320 -0.213 0.000 0.295 182 K C 1.026 177.563 176.600 -0.106 0.000 1.233 182 K CA 0.383 56.680 56.287 0.017 0.000 0.866 182 K CB -1.520 30.987 32.500 0.011 0.000 1.265 182 K HN 0.344 nan 8.250 nan 0.000 0.482 183 L N -0.094 120.950 121.223 -0.298 0.000 2.127 183 L HA -0.141 4.072 4.340 -0.213 0.000 0.211 183 L C 1.420 178.007 176.870 -0.471 0.000 1.089 183 L CA 1.915 56.446 54.840 -0.515 0.000 0.757 183 L CB -0.194 41.311 42.059 -0.923 0.000 0.899 183 L HN 0.324 nan 8.230 nan 0.000 0.434 184 Y N -0.190 119.897 120.300 -0.355 0.000 2.708 184 Y HA 0.494 4.874 4.550 -0.283 0.000 0.287 184 Y C 1.523 177.398 175.900 -0.041 0.000 1.145 184 Y CA -0.053 57.986 58.100 -0.101 0.000 1.249 184 Y CB -0.320 38.078 38.460 -0.103 0.000 1.152 184 Y HN 0.288 nan 8.280 nan 0.000 0.532 185 G N 0.834 109.661 108.800 0.045 0.000 2.582 185 G HA2 -0.360 3.473 3.960 -0.213 0.000 0.288 185 G HA3 -0.360 3.473 3.960 -0.213 0.000 0.288 185 G C 1.387 176.317 174.900 0.050 0.000 1.247 185 G CA 0.038 45.164 45.100 0.044 0.000 0.972 185 G HN 0.581 nan 8.290 nan 0.000 0.557 186 G N 0.060 108.884 108.800 0.040 0.000 2.920 186 G HA2 0.446 4.279 3.960 -0.213 0.000 0.208 186 G HA3 0.446 4.279 3.960 -0.213 0.000 0.208 186 G C 1.759 176.672 174.900 0.022 0.000 1.159 186 G CA 1.925 47.042 45.100 0.029 0.000 0.784 186 G HN 1.701 nan 8.290 nan 0.000 0.535 187 A N -0.337 122.505 122.820 0.037 0.000 1.968 187 A HA 0.384 4.576 4.320 -0.213 0.000 0.217 187 A C 0.742 178.273 177.584 -0.088 0.000 1.169 187 A CA 0.855 52.905 52.037 0.021 0.000 0.638 187 A CB 0.212 19.239 19.000 0.045 0.000 0.812 187 A HN 0.254 nan 8.150 nan 0.000 0.446 188 V N 1.851 121.685 119.914 -0.134 0.000 2.525 188 V HA 0.336 4.329 4.120 -0.213 0.000 0.299 188 V C -2.411 173.587 176.094 -0.160 0.000 1.034 188 V CA -1.656 60.410 62.300 -0.390 0.000 0.863 188 V CB 1.814 33.535 31.823 -0.171 0.000 0.999 188 V HN 0.274 nan 8.190 nan 0.000 0.423 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 189 P CB 0.000 31.642 31.700 -0.097 0.000 0.726