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 2ntt_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGDIGIDNLR NFYTKKDFVD LKDVKDNDTP IANQLQFSNE SYDLISESKD DATA SEQUENCE FNKFSNFKGK KLDVFGISYN GQSNTKYIYG GVTATNEYLD KSRNIPINIW DATA SEQUENCE INGNHKTIST NKVSTNKKFV TAQEIDVKLR KYLQEEYNIY GHNGTKKGEE DATA SEQUENCE YGHKSKFYSG FNIGKVTFHL NNNDTFSYDL FYTGDDGLPK SFLKIYEDNK DATA SEQUENCE TVESEKFHLD VDISYKA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 2 G N 0.168 108.964 108.800 -0.007 0.000 2.543 2 G HA2 0.519 4.480 3.960 0.001 0.000 0.290 2 G HA3 0.519 4.480 3.960 0.001 0.000 0.290 2 G C -0.973 173.917 174.900 -0.017 0.000 1.310 2 G CA -0.575 44.517 45.100 -0.014 0.000 1.025 2 G HN 0.572 nan 8.290 nan 0.000 0.502 3 D N 0.267 120.647 120.400 -0.033 0.000 2.428 3 D HA 0.152 4.792 4.640 0.001 0.000 0.221 3 D C 1.248 177.524 176.300 -0.040 0.000 1.123 3 D CA -0.337 53.639 54.000 -0.040 0.000 0.869 3 D CB 1.691 42.450 40.800 -0.069 0.000 1.032 3 D HN 0.224 nan 8.370 nan 0.000 0.506 4 I N 1.453 122.019 120.570 -0.007 0.000 2.567 4 I HA -0.154 4.017 4.170 0.001 0.000 0.257 4 I C 2.030 178.171 176.117 0.040 0.000 1.184 4 I CA 0.830 62.143 61.300 0.022 0.000 1.451 4 I CB 0.311 38.337 38.000 0.043 0.000 1.089 4 I HN 0.418 nan 8.210 nan 0.000 0.441 5 G N 1.041 109.849 108.800 0.014 0.000 2.450 5 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 5 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 5 G C 1.539 176.407 174.900 -0.054 0.000 1.130 5 G CA 0.864 45.963 45.100 -0.003 0.000 0.760 5 G HN 0.439 nan 8.290 nan 0.000 0.557 6 I N 0.794 121.285 120.570 -0.131 0.000 2.113 6 I HA -0.126 4.045 4.170 0.001 0.000 0.238 6 I C 2.369 178.480 176.117 -0.010 0.000 1.070 6 I CA 1.360 62.504 61.300 -0.260 0.000 1.332 6 I CB -0.239 37.473 38.000 -0.480 0.000 1.044 6 I HN 0.005 nan 8.210 nan 0.000 0.402 7 D N 0.779 121.189 120.400 0.017 0.000 2.117 7 D HA -0.158 4.483 4.640 0.001 0.000 0.197 7 D C 1.949 178.342 176.300 0.155 0.000 0.987 7 D CA 1.105 55.156 54.000 0.084 0.000 0.829 7 D CB -0.453 40.384 40.800 0.061 0.000 0.961 7 D HN 0.245 nan 8.370 nan 0.000 0.460 8 N N 0.248 119.069 118.700 0.201 0.000 2.120 8 N HA -0.066 4.675 4.740 0.001 0.000 0.188 8 N C 2.045 177.778 175.510 0.371 0.000 1.024 8 N CA 0.373 53.680 53.050 0.428 0.000 0.852 8 N CB -0.370 38.416 38.487 0.500 0.000 1.003 8 N HN 0.241 nan 8.380 nan 0.000 0.424 9 L N 0.649 121.855 121.223 -0.029 0.000 2.017 9 L HA -0.107 4.234 4.340 0.001 0.000 0.208 9 L C 2.642 179.479 176.870 -0.056 0.000 1.073 9 L CA 1.014 55.718 54.840 -0.227 0.000 0.745 9 L CB -0.304 41.377 42.059 -0.630 0.000 0.894 9 L HN 0.179 nan 8.230 nan 0.000 0.432 10 R N 0.364 120.858 120.500 -0.010 0.000 2.083 10 R HA -0.234 4.107 4.340 0.001 0.000 0.237 10 R C 2.154 178.592 176.300 0.230 0.000 1.137 10 R CA 2.215 58.428 56.100 0.189 0.000 0.951 10 R CB -0.226 30.237 30.300 0.271 0.000 0.851 10 R HN 0.318 nan 8.270 nan 0.000 0.434 11 N N -0.129 118.679 118.700 0.179 0.000 2.080 11 N HA -0.148 4.593 4.740 0.001 0.000 0.189 11 N C 1.555 177.076 175.510 0.018 0.000 1.036 11 N CA 1.755 54.832 53.050 0.044 0.000 0.846 11 N CB -0.366 38.074 38.487 -0.079 0.000 1.015 11 N HN 0.154 nan 8.380 nan 0.000 0.423 12 F N -0.991 119.083 119.950 0.206 0.000 2.234 12 F HA -0.001 4.527 4.527 0.001 0.000 0.299 12 F C 1.533 177.448 175.800 0.191 0.000 1.087 12 F CA 0.853 58.972 58.000 0.197 0.000 1.340 12 F CB -0.299 38.866 39.000 0.276 0.000 1.031 12 F HN 0.112 nan 8.300 nan 0.000 0.500 13 Y N -0.835 119.746 120.300 0.468 0.000 2.448 13 Y HA -0.071 4.480 4.550 0.002 0.000 0.289 13 Y C 2.461 178.621 175.900 0.433 0.000 1.114 13 Y CA 1.437 59.854 58.100 0.529 0.000 1.235 13 Y CB -0.270 38.487 38.460 0.494 0.000 1.045 13 Y HN 0.074 nan 8.280 nan 0.000 0.554 14 T N -4.624 110.164 114.554 0.390 0.000 2.986 14 T HA 0.231 4.582 4.350 0.001 0.000 0.264 14 T C 1.235 175.979 174.700 0.074 0.000 0.964 14 T CA -0.082 62.168 62.100 0.249 0.000 0.895 14 T CB 0.298 69.359 68.868 0.322 0.000 1.163 14 T HN 0.044 nan 8.240 nan 0.000 0.517 15 K N 0.537 120.950 120.400 0.021 0.000 2.325 15 K HA 0.333 4.653 4.320 0.001 0.000 0.203 15 K C 0.652 177.172 176.600 -0.133 0.000 1.128 15 K CA -0.166 56.093 56.287 -0.046 0.000 0.931 15 K CB 0.444 32.930 32.500 -0.023 0.000 1.125 15 K HN 0.109 nan 8.250 nan 0.000 0.487 16 K N 2.629 122.928 120.400 -0.169 0.000 2.412 16 K HA -0.023 4.298 4.320 0.001 0.000 0.281 16 K C -0.869 175.582 176.600 -0.248 0.000 1.027 16 K CA -0.045 56.120 56.287 -0.203 0.000 0.989 16 K CB 0.483 32.828 32.500 -0.260 0.000 0.935 16 K HN -0.034 nan 8.250 nan 0.000 0.475 17 D N 4.002 124.280 120.400 -0.203 0.000 2.458 17 D HA -0.018 4.623 4.640 0.001 0.000 0.243 17 D C -0.051 176.156 176.300 -0.154 0.000 1.146 17 D CA 0.398 54.263 54.000 -0.226 0.000 0.877 17 D CB 0.183 40.913 40.800 -0.115 0.000 1.176 17 D HN 0.291 nan 8.370 nan 0.000 0.461 18 F N 0.720 120.629 119.950 -0.069 0.000 2.553 18 F HA 0.014 4.542 4.527 0.001 0.000 0.356 18 F C 1.178 176.789 175.800 -0.316 0.000 1.142 18 F CA -0.905 56.973 58.000 -0.204 0.000 1.322 18 F CB 0.427 39.231 39.000 -0.326 0.000 1.126 18 F HN -0.029 nan 8.300 nan 0.000 0.599 19 V N 2.149 121.994 119.914 -0.115 0.000 2.599 19 V HA -0.066 4.054 4.120 0.001 0.000 0.300 19 V C -0.144 175.652 176.094 -0.496 0.000 1.034 19 V CA 0.608 62.788 62.300 -0.201 0.000 1.115 19 V CB 0.686 32.440 31.823 -0.115 0.000 0.934 19 V HN 0.640 nan 8.190 nan 0.000 0.485 20 D N 4.913 125.146 120.400 -0.278 0.000 2.381 20 D HA 0.362 5.003 4.640 0.001 0.000 0.245 20 D C -0.926 175.348 176.300 -0.042 0.000 1.297 20 D CA -0.281 53.613 54.000 -0.176 0.000 0.931 20 D CB 0.569 41.337 40.800 -0.055 0.000 1.334 20 D HN 0.373 nan 8.370 nan 0.000 0.535 21 L N 2.387 123.576 121.223 -0.058 0.000 2.329 21 L HA 0.588 4.929 4.340 0.001 0.000 0.279 21 L C 0.230 177.059 176.870 -0.067 0.000 1.014 21 L CA -0.873 53.915 54.840 -0.087 0.000 0.814 21 L CB 1.840 43.785 42.059 -0.190 0.000 1.257 21 L HN -0.065 nan 8.230 nan 0.000 0.424 22 K N 1.840 122.209 120.400 -0.053 0.000 2.426 22 K HA 0.228 4.549 4.320 0.001 0.000 0.254 22 K C -0.824 175.754 176.600 -0.037 0.000 0.936 22 K CA -0.733 55.534 56.287 -0.032 0.000 0.801 22 K CB 1.863 34.349 32.500 -0.023 0.000 1.139 22 K HN 0.606 nan 8.250 nan 0.000 0.424 23 D N 0.790 121.178 120.400 -0.019 0.000 2.705 23 D HA -0.160 4.481 4.640 0.001 0.000 0.240 23 D C -0.692 175.603 176.300 -0.008 0.000 1.137 23 D CA 0.705 54.707 54.000 0.003 0.000 0.677 23 D CB -0.756 40.057 40.800 0.022 0.000 1.049 23 D HN 0.268 nan 8.370 nan 0.000 0.427 24 V N -1.431 118.465 119.914 -0.030 0.000 2.483 24 V HA 0.519 4.639 4.120 0.001 0.000 0.295 24 V C 0.532 176.712 176.094 0.144 0.000 1.035 24 V CA -0.963 61.352 62.300 0.025 0.000 0.896 24 V CB 1.965 33.767 31.823 -0.034 0.000 0.986 24 V HN 0.226 nan 8.190 nan 0.000 0.447 25 K N 2.811 123.292 120.400 0.136 0.000 2.297 25 K HA 0.230 4.550 4.320 0.001 0.000 0.286 25 K C -0.111 176.552 176.600 0.105 0.000 1.053 25 K CA -0.333 56.019 56.287 0.108 0.000 0.940 25 K CB 0.725 33.246 32.500 0.035 0.000 1.019 25 K HN 1.038 nan 8.250 nan 0.000 0.475 26 D N 2.751 123.159 120.400 0.013 0.000 2.423 26 D HA -0.048 4.593 4.640 0.001 0.000 0.238 26 D C 0.410 176.568 176.300 -0.237 0.000 1.142 26 D CA 0.405 54.195 54.000 -0.350 0.000 0.884 26 D CB 0.700 41.282 40.800 -0.363 0.000 1.199 26 D HN 0.572 nan 8.370 nan 0.000 0.438 27 N N 1.723 120.245 118.700 -0.296 0.000 2.550 27 N HA -0.075 4.666 4.740 0.001 0.000 0.186 27 N C -0.336 175.091 175.510 -0.138 0.000 1.110 27 N CA 0.162 53.104 53.050 -0.180 0.000 0.912 27 N CB 0.062 38.443 38.487 -0.177 0.000 0.968 27 N HN 0.525 nan 8.380 nan 0.000 0.448 28 D N 1.057 121.367 120.400 -0.151 0.000 2.705 28 D HA -0.138 4.503 4.640 0.001 0.000 0.240 28 D C -0.220 176.028 176.300 -0.087 0.000 1.137 28 D CA 0.750 54.690 54.000 -0.102 0.000 0.677 28 D CB -1.198 39.561 40.800 -0.067 0.000 1.049 28 D HN 0.381 nan 8.370 nan 0.000 0.427 29 T N -2.559 111.933 114.554 -0.103 0.000 2.788 29 T HA 0.574 4.925 4.350 0.001 0.000 0.287 29 T C -1.335 173.325 174.700 -0.066 0.000 1.007 29 T CA -0.840 61.211 62.100 -0.080 0.000 1.005 29 T CB 1.474 70.290 68.868 -0.086 0.000 1.012 29 T HN -0.113 nan 8.240 nan 0.000 0.530 30 P HA 0.279 nan 4.420 nan 0.000 0.245 30 P C 0.016 177.279 177.300 -0.061 0.000 1.212 30 P CA 0.053 63.124 63.100 -0.049 0.000 0.774 30 P CB -0.283 31.394 31.700 -0.038 0.000 0.999 31 I N 0.107 120.637 120.570 -0.068 0.000 2.436 31 I HA 0.093 4.264 4.170 0.001 0.000 0.289 31 I C 1.627 177.670 176.117 -0.124 0.000 1.083 31 I CA -0.378 60.873 61.300 -0.082 0.000 1.372 31 I CB 0.982 38.947 38.000 -0.057 0.000 1.408 31 I HN -0.076 nan 8.210 nan 0.000 0.516 32 A N 6.212 128.901 122.820 -0.219 0.000 1.969 32 A HA -0.144 4.177 4.320 0.001 0.000 0.218 32 A C 1.777 179.017 177.584 -0.574 0.000 1.169 32 A CA 1.450 53.257 52.037 -0.385 0.000 0.635 32 A CB -0.360 18.336 19.000 -0.508 0.000 0.810 32 A HN 0.873 nan 8.150 nan 0.000 0.445 33 N N -0.755 117.643 118.700 -0.504 0.000 2.236 33 N HA 0.051 4.792 4.740 0.001 0.000 0.196 33 N C -0.127 175.463 175.510 0.133 0.000 1.114 33 N CA -0.007 52.825 53.050 -0.363 0.000 0.859 33 N CB 0.218 38.551 38.487 -0.257 0.000 0.982 33 N HN 0.565 nan 8.380 nan 0.000 0.493 34 Q N 0.567 120.481 119.800 0.190 0.000 2.372 34 Q HA 0.542 4.883 4.340 0.001 0.000 0.273 34 Q C -1.072 174.970 176.000 0.069 0.000 1.078 34 Q CA -0.685 55.268 55.803 0.250 0.000 0.806 34 Q CB 2.978 31.778 28.738 0.104 0.000 1.332 34 Q HN 0.097 nan 8.270 nan 0.000 0.435 35 L N 1.112 122.273 121.223 -0.104 0.000 2.322 35 L HA 0.582 4.923 4.340 0.001 0.000 0.269 35 L C -0.533 176.071 176.870 -0.444 0.000 1.012 35 L CA -0.697 53.886 54.840 -0.429 0.000 0.815 35 L CB 1.878 43.538 42.059 -0.666 0.000 1.295 35 L HN 0.521 nan 8.230 nan 0.000 0.438 36 Q N 1.354 120.700 119.800 -0.756 0.000 2.271 36 Q HA 0.496 4.837 4.340 0.001 0.000 0.268 36 Q C -2.019 173.496 176.000 -0.809 0.000 1.021 36 Q CA -0.484 54.984 55.803 -0.558 0.000 0.802 36 Q CB 1.905 30.468 28.738 -0.291 0.000 1.282 36 Q HN 0.456 nan 8.270 nan 0.000 0.431 37 F N 1.828 121.734 119.950 -0.073 0.000 2.445 37 F HA 0.372 4.900 4.527 0.001 0.000 0.348 37 F C 0.137 175.873 175.800 -0.107 0.000 1.125 37 F CA -0.758 57.192 58.000 -0.083 0.000 0.983 37 F CB 1.995 40.952 39.000 -0.072 0.000 1.198 37 F HN 0.388 nan 8.300 nan 0.000 0.436 38 S N 3.622 119.326 115.700 0.007 0.000 2.508 38 S HA 0.670 5.141 4.470 0.001 0.000 0.284 38 S C -0.535 173.996 174.600 -0.115 0.000 1.192 38 S CA -0.764 57.393 58.200 -0.072 0.000 1.070 38 S CB 1.419 64.575 63.200 -0.074 0.000 1.004 38 S HN 0.759 nan 8.310 nan 0.000 0.493 39 N N 1.312 119.880 118.700 -0.220 0.000 3.102 39 N HA 0.290 5.031 4.740 0.001 0.000 0.299 39 N C 0.014 175.401 175.510 -0.205 0.000 1.482 39 N CA -0.849 52.058 53.050 -0.238 0.000 0.785 39 N CB 0.876 39.151 38.487 -0.353 0.000 1.680 39 N HN 0.607 nan 8.380 nan 0.000 0.594 40 E N -0.099 120.005 120.200 -0.161 0.000 2.268 40 E HA -0.034 4.317 4.350 0.001 0.000 0.195 40 E C 0.934 177.488 176.600 -0.076 0.000 0.995 40 E CA 1.154 57.497 56.400 -0.096 0.000 0.836 40 E CB 0.128 29.789 29.700 -0.066 0.000 0.763 40 E HN 0.473 nan 8.360 nan 0.000 0.491 41 S N -0.893 114.742 115.700 -0.108 0.000 2.502 41 S HA 0.078 4.549 4.470 0.001 0.000 0.228 41 S C -0.097 174.564 174.600 0.102 0.000 1.061 41 S CA 0.181 58.394 58.200 0.022 0.000 0.935 41 S CB 0.307 63.591 63.200 0.140 0.000 0.809 41 S HN 0.305 nan 8.310 nan 0.000 0.510 42 Y N -0.572 119.706 120.300 -0.037 0.000 2.670 42 Y HA 0.733 5.284 4.550 0.001 0.000 0.334 42 Y C -2.135 173.734 175.900 -0.053 0.000 1.185 42 Y CA -1.649 56.419 58.100 -0.053 0.000 1.053 42 Y CB 0.401 38.823 38.460 -0.064 0.000 1.298 42 Y HN -0.274 nan 8.280 nan 0.000 0.459 43 D N 1.757 122.213 120.400 0.093 0.000 2.233 43 D HA 0.363 5.004 4.640 0.001 0.000 0.240 43 D C -1.313 175.066 176.300 0.133 0.000 1.074 43 D CA -0.228 53.787 54.000 0.025 0.000 0.838 43 D CB 2.170 42.946 40.800 -0.040 0.000 1.124 43 D HN 0.646 nan 8.370 nan 0.000 0.475 44 L N 3.360 124.680 121.223 0.161 0.000 2.276 44 L HA 0.457 4.798 4.340 0.001 0.000 0.286 44 L C -0.919 176.018 176.870 0.111 0.000 1.061 44 L CA -0.140 54.803 54.840 0.171 0.000 0.807 44 L CB 0.503 42.719 42.059 0.261 0.000 1.177 44 L HN 0.327 nan 8.230 nan 0.000 0.429 45 I N 4.396 124.957 120.570 -0.016 0.000 2.355 45 I HA 0.279 4.450 4.170 0.001 0.000 0.288 45 I C 0.014 176.219 176.117 0.146 0.000 0.999 45 I CA -0.295 61.010 61.300 0.008 0.000 1.163 45 I CB 1.624 39.554 38.000 -0.117 0.000 1.316 45 I HN 0.625 nan 8.210 nan 0.000 0.454 46 S N 6.401 122.241 115.700 0.234 0.000 2.499 46 S HA 0.364 4.835 4.470 0.001 0.000 0.279 46 S C -0.358 174.509 174.600 0.445 0.000 1.219 46 S CA -0.545 57.864 58.200 0.349 0.000 1.062 46 S CB 0.579 64.055 63.200 0.461 0.000 0.978 46 S HN 0.531 nan 8.310 nan 0.000 0.489 47 E N 2.320 122.732 120.200 0.354 0.000 2.183 47 E HA 0.533 4.883 4.350 0.001 0.000 0.271 47 E C -1.005 175.736 176.600 0.234 0.000 0.919 47 E CA -0.644 55.932 56.400 0.294 0.000 0.781 47 E CB 1.962 31.728 29.700 0.111 0.000 1.140 47 E HN 0.463 nan 8.360 nan 0.000 0.402 48 S N 0.890 116.562 115.700 -0.046 0.000 2.556 48 S HA 0.210 4.681 4.470 0.001 0.000 0.271 48 S C -0.031 174.529 174.600 -0.068 0.000 1.135 48 S CA -0.770 57.262 58.200 -0.280 0.000 0.858 48 S CB 1.065 63.579 63.200 -1.145 0.000 1.114 48 S HN 0.622 nan 8.310 nan 0.000 0.468 49 K N 0.904 121.268 120.400 -0.060 0.000 2.404 49 K HA 0.223 4.544 4.320 0.001 0.000 0.194 49 K C -0.100 176.380 176.600 -0.201 0.000 1.023 49 K CA -0.007 56.229 56.287 -0.086 0.000 1.094 49 K CB 0.034 32.451 32.500 -0.138 0.000 0.841 49 K HN 0.337 nan 8.250 nan 0.000 0.523 50 D N 1.302 121.598 120.400 -0.174 0.000 2.522 50 D HA 0.101 4.742 4.640 0.001 0.000 0.218 50 D C 0.115 176.420 176.300 0.010 0.000 1.149 50 D CA -0.587 53.325 54.000 -0.146 0.000 0.981 50 D CB -0.327 40.373 40.800 -0.167 0.000 1.041 50 D HN 0.206 nan 8.370 nan 0.000 0.518 51 F N 1.130 120.991 119.950 -0.149 0.000 2.216 51 F HA -0.187 4.341 4.527 0.002 0.000 0.300 51 F C 2.199 177.984 175.800 -0.024 0.000 1.085 51 F CA 0.218 58.181 58.000 -0.063 0.000 1.326 51 F CB 0.028 39.006 39.000 -0.036 0.000 1.027 51 F HN 0.290 nan 8.300 nan 0.000 0.497 52 N N 1.272 120.047 118.700 0.125 0.000 2.084 52 N HA -0.221 4.520 4.740 0.001 0.000 0.190 52 N C 1.745 177.238 175.510 -0.028 0.000 1.030 52 N CA 1.458 54.529 53.050 0.034 0.000 0.849 52 N CB -0.231 38.245 38.487 -0.019 0.000 1.012 52 N HN 0.136 nan 8.380 nan 0.000 0.423 53 K N -0.549 119.806 120.400 -0.076 0.000 2.026 53 K HA -0.129 4.192 4.320 0.001 0.000 0.208 53 K C 1.932 178.415 176.600 -0.194 0.000 1.048 53 K CA 1.277 57.411 56.287 -0.255 0.000 0.929 53 K CB -0.416 31.939 32.500 -0.240 0.000 0.713 53 K HN 0.254 nan 8.250 nan 0.000 0.439 54 F N 0.642 120.490 119.950 -0.169 0.000 2.171 54 F HA -0.227 4.301 4.527 0.001 0.000 0.300 54 F C 2.901 178.689 175.800 -0.020 0.000 1.090 54 F CA 0.773 58.754 58.000 -0.031 0.000 1.293 54 F CB -0.151 38.876 39.000 0.044 0.000 1.013 54 F HN 0.235 nan 8.300 nan 0.000 0.486 55 S N 0.490 116.270 115.700 0.134 0.000 2.368 55 S HA -0.201 4.269 4.470 0.001 0.000 0.225 55 S C 1.836 176.458 174.600 0.038 0.000 1.030 55 S CA 1.649 59.886 58.200 0.062 0.000 0.999 55 S CB -0.342 62.887 63.200 0.048 0.000 0.844 55 S HN 0.324 nan 8.310 nan 0.000 0.459 56 N N 0.604 119.297 118.700 -0.013 0.000 2.223 56 N HA -0.008 4.733 4.740 0.001 0.000 0.185 56 N C 1.058 176.667 175.510 0.165 0.000 1.016 56 N CA 0.927 53.979 53.050 0.004 0.000 0.863 56 N CB -0.505 37.922 38.487 -0.100 0.000 0.983 56 N HN 0.415 nan 8.380 nan 0.000 0.429 57 F N 1.284 121.249 119.950 0.025 0.000 2.710 57 F HA 0.150 4.678 4.527 0.001 0.000 0.298 57 F C 0.932 176.697 175.800 -0.059 0.000 1.137 57 F CA -0.150 57.841 58.000 -0.016 0.000 1.444 57 F CB -0.396 38.575 39.000 -0.048 0.000 1.111 57 F HN -0.266 nan 8.300 nan 0.000 0.580 58 K N 0.754 121.223 120.400 0.114 0.000 2.472 58 K HA 0.129 4.450 4.320 0.001 0.000 0.280 58 K C 1.339 177.942 176.600 0.005 0.000 1.028 58 K CA 0.905 57.198 56.287 0.010 0.000 1.045 58 K CB -0.253 32.244 32.500 -0.004 0.000 0.902 58 K HN 0.406 nan 8.250 nan 0.000 0.478 59 G N 2.643 111.419 108.800 -0.039 0.000 2.168 59 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 59 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 59 G C 0.113 175.010 174.900 -0.004 0.000 0.977 59 G CA 0.352 45.434 45.100 -0.031 0.000 0.659 59 G HN 0.470 nan 8.290 nan 0.000 0.533 60 K N 0.215 120.622 120.400 0.012 0.000 2.087 60 K HA 0.417 4.738 4.320 0.001 0.000 0.255 60 K C 0.536 177.144 176.600 0.014 0.000 0.988 60 K CA -0.669 55.627 56.287 0.015 0.000 0.915 60 K CB 0.788 33.301 32.500 0.022 0.000 1.043 60 K HN 0.031 nan 8.250 nan 0.000 0.457 61 K N 2.303 122.707 120.400 0.007 0.000 2.339 61 K HA 0.305 4.626 4.320 0.001 0.000 0.286 61 K C 0.095 176.672 176.600 -0.038 0.000 1.050 61 K CA -0.070 56.225 56.287 0.013 0.000 0.956 61 K CB 0.247 32.758 32.500 0.018 0.000 0.990 61 K HN 0.428 nan 8.250 nan 0.000 0.475 62 L N 1.563 122.761 121.223 -0.043 0.000 2.409 62 L HA 0.385 4.726 4.340 0.001 0.000 0.255 62 L C -0.585 176.190 176.870 -0.157 0.000 1.027 62 L CA -1.130 53.619 54.840 -0.152 0.000 0.834 62 L CB 2.136 44.085 42.059 -0.184 0.000 1.426 62 L HN 0.400 nan 8.230 nan 0.000 0.411 63 D N 0.800 121.115 120.400 -0.142 0.000 2.163 63 D HA 0.617 5.258 4.640 0.001 0.000 0.248 63 D C -0.933 175.279 176.300 -0.147 0.000 1.035 63 D CA -0.133 53.809 54.000 -0.096 0.000 0.872 63 D CB 2.608 43.429 40.800 0.035 0.000 1.183 63 D HN 0.050 nan 8.370 nan 0.000 0.445 64 V N 2.276 122.095 119.914 -0.158 0.000 2.638 64 V HA 0.545 4.666 4.120 0.001 0.000 0.306 64 V C -0.953 175.162 176.094 0.035 0.000 1.052 64 V CA -0.913 61.307 62.300 -0.133 0.000 0.885 64 V CB 1.780 33.373 31.823 -0.383 0.000 0.999 64 V HN 0.451 nan 8.190 nan 0.000 0.424 65 F N 2.697 122.624 119.950 -0.038 0.000 2.588 65 F HA 0.879 5.407 4.527 0.002 0.000 0.314 65 F C 0.308 176.083 175.800 -0.042 0.000 1.134 65 F CA 0.770 58.758 58.000 -0.020 0.000 0.961 65 F CB 2.187 41.178 39.000 -0.015 0.000 1.239 65 F HN 0.865 nan 8.300 nan 0.000 0.448 66 G N 4.459 113.175 108.800 -0.139 0.000 2.441 66 G HA2 0.210 4.171 3.960 0.001 0.000 0.222 66 G HA3 0.210 4.171 3.960 0.001 0.000 0.222 66 G C -1.977 172.901 174.900 -0.037 0.000 1.254 66 G CA -0.824 44.244 45.100 -0.054 0.000 0.959 66 G HN 0.618 nan 8.290 nan 0.000 0.474 67 I N 2.121 122.740 120.570 0.081 0.000 2.362 67 I HA 0.488 4.659 4.170 0.001 0.000 0.289 67 I C 0.591 176.868 176.117 0.267 0.000 0.994 67 I CA -0.639 60.802 61.300 0.234 0.000 1.158 67 I CB 1.890 40.042 38.000 0.253 0.000 1.315 67 I HN 0.637 nan 8.210 nan 0.000 0.451 68 S N 6.063 121.912 115.700 0.247 0.000 2.651 68 S HA 0.744 5.215 4.470 0.001 0.000 0.291 68 S C -0.762 174.051 174.600 0.355 0.000 1.141 68 S CA -0.514 57.808 58.200 0.203 0.000 1.027 68 S CB 1.544 64.774 63.200 0.049 0.000 1.043 68 S HN 0.574 nan 8.310 nan 0.000 0.530 69 Y N -0.938 119.443 120.300 0.135 0.000 2.638 69 Y HA 0.551 5.102 4.550 0.002 0.000 0.339 69 Y C -0.440 175.527 175.900 0.111 0.000 1.084 69 Y CA -1.367 56.835 58.100 0.171 0.000 1.068 69 Y CB 0.809 39.270 38.460 0.002 0.000 1.294 69 Y HN 0.747 nan 8.280 nan 0.000 0.480 70 N N 0.350 119.159 118.700 0.183 0.000 2.497 70 N HA 0.406 5.147 4.740 0.001 0.000 0.268 70 N C -0.273 175.258 175.510 0.035 0.000 1.171 70 N CA 0.162 53.237 53.050 0.041 0.000 0.948 70 N CB 0.773 39.315 38.487 0.092 0.000 1.069 70 N HN 1.015 nan 8.380 nan 0.000 0.460 71 G N 1.598 110.339 108.800 -0.098 0.000 2.597 71 G HA2 0.272 4.233 3.960 0.001 0.000 0.317 71 G HA3 0.272 4.233 3.960 0.001 0.000 0.317 71 G C -0.874 174.007 174.900 -0.032 0.000 1.230 71 G CA -0.422 44.643 45.100 -0.059 0.000 0.996 71 G HN 0.576 nan 8.290 nan 0.000 0.490 72 Q N 0.220 120.029 119.800 0.015 0.000 2.395 72 Q HA 0.397 4.738 4.340 0.001 0.000 0.271 72 Q C 1.097 177.082 176.000 -0.025 0.000 1.026 72 Q CA 1.185 56.993 55.803 0.009 0.000 0.900 72 Q CB 1.033 29.789 28.738 0.030 0.000 1.266 72 Q HN 0.853 nan 8.270 nan 0.000 0.430 73 S N 1.836 117.528 115.700 -0.013 0.000 3.938 73 S HA -0.264 4.207 4.470 0.001 0.000 0.624 73 S C -0.043 174.544 174.600 -0.022 0.000 2.186 73 S CA 1.280 59.471 58.200 -0.014 0.000 4.144 73 S CB -0.944 62.250 63.200 -0.010 0.000 0.230 73 S HN 0.890 nan 8.310 nan 0.000 0.755 74 N N 2.659 121.353 118.700 -0.010 0.000 3.052 74 N HA 0.230 4.971 4.740 0.001 0.000 0.302 74 N C -0.117 175.403 175.510 0.017 0.000 1.332 74 N CA 0.743 53.806 53.050 0.022 0.000 1.129 74 N CB -0.009 38.502 38.487 0.041 0.000 1.436 74 N HN 0.767 nan 8.380 nan 0.000 0.536 75 T N -2.248 112.264 114.554 -0.070 0.000 2.906 75 T HA 0.590 4.940 4.350 0.001 0.000 0.295 75 T C -0.610 173.916 174.700 -0.290 0.000 1.061 75 T CA -0.825 61.173 62.100 -0.170 0.000 1.000 75 T CB 2.781 71.475 68.868 -0.289 0.000 1.103 75 T HN -0.181 nan 8.240 nan 0.000 0.486 76 K N 1.118 121.298 120.400 -0.366 0.000 2.477 76 K HA 0.506 4.826 4.320 0.001 0.000 0.255 76 K C -1.740 174.524 176.600 -0.560 0.000 0.952 76 K CA -0.628 55.406 56.287 -0.422 0.000 0.826 76 K CB 2.137 34.438 32.500 -0.332 0.000 1.331 76 K HN 0.743 nan 8.250 nan 0.000 0.437 77 Y N 0.449 120.462 120.300 -0.479 0.000 2.468 77 Y HA 0.619 5.170 4.550 0.001 0.000 0.342 77 Y C 0.061 175.692 175.900 -0.448 0.000 1.021 77 Y CA -0.925 56.831 58.100 -0.574 0.000 1.079 77 Y CB 1.936 39.770 38.460 -1.044 0.000 1.226 77 Y HN 0.480 nan 8.280 nan 0.000 0.460 78 I N 1.722 122.285 120.570 -0.011 0.000 2.686 78 I HA 0.421 4.592 4.170 0.001 0.000 0.295 78 I C -1.793 174.401 176.117 0.129 0.000 1.114 78 I CA -0.985 60.384 61.300 0.116 0.000 1.038 78 I CB 1.631 39.721 38.000 0.149 0.000 1.238 78 I HN 0.493 nan 8.210 nan 0.000 0.420 79 Y N 6.201 126.688 120.300 0.312 0.000 2.365 79 Y HA 0.531 5.082 4.550 0.002 0.000 0.340 79 Y C 1.159 177.226 175.900 0.279 0.000 1.016 79 Y CA 1.112 59.380 58.100 0.280 0.000 1.196 79 Y CB 0.975 39.590 38.460 0.259 0.000 1.167 79 Y HN 0.894 nan 8.280 nan 0.000 0.509 80 G N 2.557 111.624 108.800 0.444 0.000 2.611 80 G HA2 -0.070 3.891 3.960 0.001 0.000 0.301 80 G HA3 -0.070 3.891 3.960 0.001 0.000 0.301 80 G C 1.077 176.199 174.900 0.371 0.000 1.233 80 G CA 0.428 45.781 45.100 0.422 0.000 0.993 80 G HN 1.825 nan 8.290 nan 0.000 0.553 81 G N -3.086 105.879 108.800 0.275 0.000 2.176 81 G HA2 0.061 4.022 3.960 0.001 0.000 0.253 81 G HA3 0.061 4.022 3.960 0.001 0.000 0.253 81 G C 0.433 175.447 174.900 0.190 0.000 0.979 81 G CA 1.068 46.287 45.100 0.199 0.000 0.641 81 G HN 1.893 nan 8.290 nan 0.000 0.530 82 V N 1.996 122.070 119.914 0.268 0.000 2.427 82 V HA 0.771 4.892 4.120 0.001 0.000 0.286 82 V C 0.654 176.863 176.094 0.192 0.000 1.034 82 V CA 0.346 62.764 62.300 0.196 0.000 0.893 82 V CB 1.404 33.402 31.823 0.291 0.000 0.982 82 V HN 0.831 nan 8.190 nan 0.000 0.452 83 T N 1.662 116.218 114.554 0.003 0.000 2.906 83 T HA 0.853 5.204 4.350 0.001 0.000 0.295 83 T C -0.144 174.402 174.700 -0.256 0.000 1.075 83 T CA -0.406 61.689 62.100 -0.009 0.000 1.005 83 T CB 1.934 70.865 68.868 0.105 0.000 1.136 83 T HN 0.945 nan 8.240 nan 0.000 0.498 84 A N 1.062 123.757 122.820 -0.207 0.000 2.327 84 A HA 0.609 4.930 4.320 0.001 0.000 0.255 84 A C 1.042 178.563 177.584 -0.106 0.000 1.099 84 A CA -0.149 51.750 52.037 -0.230 0.000 0.801 84 A CB -0.154 18.820 19.000 -0.044 0.000 1.062 84 A HN 1.386 nan 8.150 nan 0.000 0.496 85 T N -1.706 112.790 114.554 -0.096 0.000 3.327 85 T HA 0.306 4.657 4.350 0.001 0.000 0.244 85 T C 0.148 174.761 174.700 -0.146 0.000 1.074 85 T CA -0.245 61.818 62.100 -0.061 0.000 1.156 85 T CB -0.669 68.245 68.868 0.078 0.000 1.087 85 T HN 0.637 nan 8.240 nan 0.000 0.575 86 N N 1.580 120.150 118.700 -0.216 0.000 2.436 86 N HA 0.109 4.849 4.740 0.001 0.000 0.178 86 N C 0.327 175.675 175.510 -0.269 0.000 1.026 86 N CA 0.136 53.089 53.050 -0.161 0.000 0.880 86 N CB 0.358 38.807 38.487 -0.063 0.000 1.061 86 N HN 0.725 nan 8.380 nan 0.000 0.434 87 E N -0.361 119.565 120.200 -0.457 0.000 2.390 87 E HA 0.331 4.682 4.350 0.001 0.000 0.277 87 E C -1.656 174.542 176.600 -0.671 0.000 0.939 87 E CA -0.790 55.360 56.400 -0.417 0.000 0.769 87 E CB 1.598 31.228 29.700 -0.118 0.000 1.251 87 E HN 0.023 nan 8.360 nan 0.000 0.450 88 Y N -0.145 120.178 120.300 0.038 0.000 2.638 88 Y HA 0.435 4.986 4.550 0.001 0.000 0.339 88 Y C 0.077 175.980 175.900 0.005 0.000 1.084 88 Y CA -1.288 56.825 58.100 0.022 0.000 1.068 88 Y CB 1.445 39.917 38.460 0.020 0.000 1.294 88 Y HN 0.324 nan 8.280 nan 0.000 0.480 89 L N 1.617 122.940 121.223 0.166 0.000 2.466 89 L HA 0.128 4.469 4.340 0.001 0.000 0.257 89 L C 1.064 177.987 176.870 0.088 0.000 1.189 89 L CA -0.277 54.613 54.840 0.084 0.000 0.813 89 L CB 0.490 42.578 42.059 0.048 0.000 1.118 89 L HN 0.810 nan 8.230 nan 0.000 0.471 90 D N 0.267 120.699 120.400 0.053 0.000 2.269 90 D HA -0.085 4.555 4.640 0.001 0.000 0.208 90 D C 0.183 176.497 176.300 0.024 0.000 0.963 90 D CA 0.888 54.912 54.000 0.041 0.000 0.864 90 D CB 0.186 41.003 40.800 0.029 0.000 0.936 90 D HN 0.661 nan 8.370 nan 0.000 0.505 91 K N -0.987 119.425 120.400 0.020 0.000 2.548 91 K HA 0.411 4.731 4.320 0.001 0.000 0.282 91 K C -0.775 175.830 176.600 0.009 0.000 1.006 91 K CA -0.914 55.378 56.287 0.008 0.000 0.892 91 K CB 1.183 33.684 32.500 0.001 0.000 1.499 91 K HN -0.072 nan 8.250 nan 0.000 0.433 92 S N 0.490 116.191 115.700 0.001 0.000 2.564 92 S HA 0.168 4.639 4.470 0.001 0.000 0.278 92 S C -0.081 174.515 174.600 -0.007 0.000 1.333 92 S CA -0.733 57.468 58.200 0.000 0.000 1.048 92 S CB 0.725 63.922 63.200 -0.004 0.000 0.900 92 S HN 0.643 nan 8.310 nan 0.000 0.505 93 R N 2.153 122.650 120.500 -0.005 0.000 2.255 93 R HA 0.261 4.602 4.340 0.001 0.000 0.326 93 R C -1.035 175.242 176.300 -0.039 0.000 0.986 93 R CA -0.602 55.485 56.100 -0.021 0.000 0.847 93 R CB 0.305 30.598 30.300 -0.011 0.000 1.111 93 R HN 0.686 nan 8.270 nan 0.000 0.452 94 N N 4.849 123.513 118.700 -0.060 0.000 2.475 94 N HA 0.086 4.826 4.740 0.001 0.000 0.267 94 N C -0.177 175.259 175.510 -0.123 0.000 1.169 94 N CA -0.044 52.954 53.050 -0.087 0.000 0.947 94 N CB 0.670 39.101 38.487 -0.093 0.000 1.061 94 N HN 0.444 nan 8.380 nan 0.000 0.466 95 I N 3.718 124.199 120.570 -0.148 0.000 2.452 95 I HA 0.166 4.337 4.170 0.001 0.000 0.287 95 I C -1.903 174.078 176.117 -0.226 0.000 1.079 95 I CA -2.390 58.763 61.300 -0.245 0.000 1.387 95 I CB -0.149 37.694 38.000 -0.262 0.000 1.404 95 I HN 0.170 nan 8.210 nan 0.000 0.522 96 P HA 0.273 nan 4.420 nan 0.000 0.267 96 P C -0.466 176.750 177.300 -0.141 0.000 1.205 96 P CA 0.119 63.115 63.100 -0.172 0.000 0.765 96 P CB 0.543 32.139 31.700 -0.173 0.000 0.828 97 I N 3.239 123.736 120.570 -0.122 0.000 2.436 97 I HA 0.271 4.442 4.170 0.001 0.000 0.289 97 I C 0.130 176.198 176.117 -0.083 0.000 1.010 97 I CA -0.554 60.699 61.300 -0.079 0.000 1.098 97 I CB 1.594 39.546 38.000 -0.080 0.000 1.266 97 I HN 0.190 nan 8.210 nan 0.000 0.434 98 N N 6.724 125.418 118.700 -0.010 0.000 2.422 98 N HA 0.559 5.300 4.740 0.001 0.000 0.266 98 N C -0.998 174.474 175.510 -0.064 0.000 1.007 98 N CA -0.361 52.649 53.050 -0.067 0.000 0.941 98 N CB 1.779 40.341 38.487 0.125 0.000 1.115 98 N HN 0.481 nan 8.380 nan 0.000 0.492 99 I N 1.933 122.314 120.570 -0.315 0.000 2.465 99 I HA 0.425 4.595 4.170 0.001 0.000 0.291 99 I C -1.105 174.844 176.117 -0.280 0.000 1.014 99 I CA -0.788 60.425 61.300 -0.146 0.000 1.093 99 I CB 1.301 39.210 38.000 -0.152 0.000 1.267 99 I HN 0.472 nan 8.210 nan 0.000 0.431 100 W N 8.404 129.660 121.300 -0.074 0.000 2.376 100 W HA 0.477 5.133 4.660 -0.006 0.000 0.312 100 W C -1.040 175.391 176.519 -0.147 0.000 1.060 100 W CA -0.640 56.675 57.345 -0.051 0.000 1.221 100 W CB 1.692 31.155 29.460 0.003 0.000 1.281 100 W HN 0.254 nan 8.180 nan 0.000 0.456 101 I N 3.203 123.785 120.570 0.021 0.000 2.382 101 I HA 0.125 4.295 4.170 0.001 0.000 0.285 101 I C 0.282 176.462 176.117 0.105 0.000 1.007 101 I CA -0.429 60.827 61.300 -0.073 0.000 1.142 101 I CB 0.892 38.760 38.000 -0.220 0.000 1.289 101 I HN 0.494 nan 8.210 nan 0.000 0.453 102 N N 4.796 123.598 118.700 0.170 0.000 2.716 102 N HA -0.236 4.505 4.740 0.001 0.000 0.250 102 N C 0.999 176.605 175.510 0.159 0.000 1.033 102 N CA 0.632 53.787 53.050 0.175 0.000 0.727 102 N CB -0.664 37.927 38.487 0.175 0.000 0.950 102 N HN 1.187 nan 8.380 nan 0.000 0.541 103 G N -1.273 107.645 108.800 0.197 0.000 2.176 103 G HA2 -0.333 3.628 3.960 0.001 0.000 0.253 103 G HA3 -0.333 3.628 3.960 0.001 0.000 0.253 103 G C -0.250 174.838 174.900 0.313 0.000 0.979 103 G CA 0.368 45.617 45.100 0.249 0.000 0.641 103 G HN 0.581 nan 8.290 nan 0.000 0.530 104 N N 0.105 118.932 118.700 0.212 0.000 2.425 104 N HA 0.529 5.270 4.740 0.001 0.000 0.268 104 N C -0.486 174.996 175.510 -0.048 0.000 0.991 104 N CA -0.626 52.488 53.050 0.108 0.000 0.931 104 N CB 0.978 39.510 38.487 0.076 0.000 1.130 104 N HN 0.483 nan 8.380 nan 0.000 0.493 105 H N 1.922 120.812 119.070 -0.299 0.000 2.473 105 H HA 0.413 4.972 4.556 0.005 0.000 0.327 105 H C -0.561 174.506 175.328 -0.436 0.000 1.105 105 H CA -0.359 55.251 56.048 -0.729 0.000 1.280 105 H CB 0.667 29.802 29.762 -1.045 0.000 1.450 105 H HN 0.580 nan 8.280 nan 0.000 0.492 106 K N 1.816 121.516 120.400 -1.167 0.000 2.430 106 K HA 0.527 4.847 4.320 0.001 0.000 0.268 106 K C -1.372 174.667 176.600 -0.936 0.000 1.043 106 K CA -0.935 54.812 56.287 -0.900 0.000 0.899 106 K CB 1.417 33.692 32.500 -0.375 0.000 1.472 106 K HN 0.605 nan 8.250 nan 0.000 0.451 107 T N -1.109 113.147 114.554 -0.495 0.000 2.887 107 T HA 0.710 5.061 4.350 0.001 0.000 0.288 107 T C -0.752 173.841 174.700 -0.177 0.000 1.021 107 T CA -0.747 61.166 62.100 -0.311 0.000 1.000 107 T CB 1.104 69.844 68.868 -0.213 0.000 1.034 107 T HN 0.566 nan 8.240 nan 0.000 0.467 108 I N 0.706 121.197 120.570 -0.132 0.000 2.841 108 I HA 0.687 4.858 4.170 0.001 0.000 0.298 108 I C -1.329 174.718 176.117 -0.116 0.000 1.304 108 I CA -0.255 60.995 61.300 -0.085 0.000 1.019 108 I CB 2.481 40.482 38.000 0.000 0.000 1.282 108 I HN 0.873 nan 8.210 nan 0.000 0.432 109 S N 3.178 118.806 115.700 -0.121 0.000 2.548 109 S HA 0.858 5.328 4.470 0.001 0.000 0.286 109 S C -1.013 173.488 174.600 -0.164 0.000 1.098 109 S CA -0.585 57.525 58.200 -0.150 0.000 0.930 109 S CB 1.920 65.046 63.200 -0.123 0.000 1.070 109 S HN 0.769 nan 8.310 nan 0.000 0.480 110 T N 0.589 115.014 114.554 -0.216 0.000 2.932 110 T HA 0.350 4.701 4.350 0.001 0.000 0.318 110 T C 0.312 174.915 174.700 -0.160 0.000 1.265 110 T CA -0.670 61.300 62.100 -0.217 0.000 1.036 110 T CB 0.857 69.466 68.868 -0.431 0.000 1.209 110 T HN 0.558 nan 8.240 nan 0.000 0.484 111 N N 1.558 120.204 118.700 -0.089 0.000 2.348 111 N HA -0.055 4.686 4.740 0.001 0.000 0.185 111 N C 1.452 176.941 175.510 -0.035 0.000 1.019 111 N CA 0.799 53.821 53.050 -0.048 0.000 0.880 111 N CB 0.090 38.568 38.487 -0.014 0.000 0.965 111 N HN 0.529 nan 8.380 nan 0.000 0.437 112 K N 0.319 120.684 120.400 -0.059 0.000 2.432 112 K HA 0.067 4.388 4.320 0.001 0.000 0.196 112 K C -0.339 176.251 176.600 -0.016 0.000 1.038 112 K CA 0.478 56.769 56.287 0.005 0.000 0.986 112 K CB 0.637 33.185 32.500 0.081 0.000 0.782 112 K HN -0.003 nan 8.250 nan 0.000 0.485 113 V N 1.784 121.631 119.914 -0.111 0.000 2.380 113 V HA 0.171 4.292 4.120 0.001 0.000 0.268 113 V C -0.764 175.289 176.094 -0.068 0.000 1.008 113 V CA -0.709 61.544 62.300 -0.078 0.000 0.823 113 V CB 0.809 32.554 31.823 -0.130 0.000 1.053 113 V HN 0.191 nan 8.190 nan 0.000 0.446 114 S N 1.867 117.544 115.700 -0.039 0.000 2.570 114 S HA 0.885 5.355 4.470 0.001 0.000 0.270 114 S C -0.813 173.770 174.600 -0.028 0.000 1.149 114 S CA -0.638 57.544 58.200 -0.031 0.000 0.837 114 S CB 2.713 65.893 63.200 -0.033 0.000 1.124 114 S HN 0.568 nan 8.310 nan 0.000 0.465 115 T N 0.560 115.112 114.554 -0.003 0.000 2.932 115 T HA 0.495 4.845 4.350 0.001 0.000 0.318 115 T C -0.735 173.978 174.700 0.021 0.000 1.265 115 T CA -0.457 61.641 62.100 -0.003 0.000 1.036 115 T CB 1.283 70.164 68.868 0.021 0.000 1.209 115 T HN 0.865 nan 8.240 nan 0.000 0.484 116 N N 2.239 120.955 118.700 0.028 0.000 2.203 116 N HA 0.143 4.884 4.740 0.001 0.000 0.207 116 N C -0.245 175.338 175.510 0.122 0.000 1.130 116 N CA -0.419 52.664 53.050 0.054 0.000 0.861 116 N CB 0.213 38.717 38.487 0.028 0.000 1.005 116 N HN 0.473 nan 8.380 nan 0.000 0.507 117 K N 1.007 121.478 120.400 0.119 0.000 2.218 117 K HA 0.111 4.432 4.320 0.001 0.000 0.276 117 K C 0.961 177.606 176.600 0.075 0.000 1.022 117 K CA -0.362 56.025 56.287 0.167 0.000 0.946 117 K CB 2.084 34.672 32.500 0.147 0.000 1.000 117 K HN -0.030 nan 8.250 nan 0.000 0.468 118 K N 1.887 122.304 120.400 0.028 0.000 2.057 118 K HA -0.042 4.279 4.320 0.001 0.000 0.206 118 K C -0.405 175.914 176.600 -0.469 0.000 1.050 118 K CA 1.277 57.446 56.287 -0.198 0.000 0.935 118 K CB 0.184 32.565 32.500 -0.198 0.000 0.715 118 K HN 0.384 nan 8.250 nan 0.000 0.439 119 F N 0.390 120.374 119.950 0.056 0.000 2.477 119 F HA 0.345 4.872 4.527 0.001 0.000 0.335 119 F C -0.405 175.428 175.800 0.056 0.000 1.130 119 F CA -1.005 57.027 58.000 0.054 0.000 0.948 119 F CB 1.848 40.880 39.000 0.052 0.000 1.154 119 F HN -0.322 nan 8.300 nan 0.000 0.439 120 V N 3.170 123.184 119.914 0.166 0.000 2.667 120 V HA 0.574 4.695 4.120 0.001 0.000 0.308 120 V C -0.079 176.067 176.094 0.086 0.000 1.048 120 V CA -0.548 61.817 62.300 0.108 0.000 0.928 120 V CB 2.142 34.013 31.823 0.080 0.000 1.004 120 V HN 0.857 nan 8.190 nan 0.000 0.444 121 T N 3.908 118.512 114.554 0.083 0.000 2.930 121 T HA 0.360 4.710 4.350 0.001 0.000 0.306 121 T C 1.309 176.039 174.700 0.050 0.000 1.045 121 T CA 0.216 62.358 62.100 0.069 0.000 1.134 121 T CB 1.290 70.211 68.868 0.087 0.000 0.961 121 T HN 1.269 nan 8.240 nan 0.000 0.545 122 A N 1.745 124.570 122.820 0.010 0.000 1.978 122 A HA -0.166 4.155 4.320 0.001 0.000 0.220 122 A C 2.417 180.137 177.584 0.227 0.000 1.170 122 A CA 1.950 53.980 52.037 -0.012 0.000 0.636 122 A CB -1.055 17.820 19.000 -0.207 0.000 0.810 122 A HN 1.016 nan 8.150 nan 0.000 0.448 123 Q N -0.310 119.516 119.800 0.043 0.000 2.045 123 Q HA -0.291 4.050 4.340 0.001 0.000 0.206 123 Q C 2.114 178.033 176.000 -0.135 0.000 0.991 123 Q CA 2.240 57.828 55.803 -0.358 0.000 0.851 123 Q CB -0.258 28.104 28.738 -0.627 0.000 0.911 123 Q HN 0.814 nan 8.270 nan 0.000 0.418 124 E N -0.315 119.864 120.200 -0.035 0.000 2.058 124 E HA -0.220 4.130 4.350 0.001 0.000 0.194 124 E C 1.931 178.477 176.600 -0.090 0.000 0.997 124 E CA 1.504 57.834 56.400 -0.117 0.000 0.801 124 E CB -0.083 29.427 29.700 -0.318 0.000 0.746 124 E HN 0.422 nan 8.360 nan 0.000 0.450 125 I N 1.732 122.363 120.570 0.102 0.000 2.226 125 I HA -0.210 3.961 4.170 0.001 0.000 0.245 125 I C 2.280 178.560 176.117 0.272 0.000 1.100 125 I CA 1.425 62.860 61.300 0.224 0.000 1.374 125 I CB -1.420 36.857 38.000 0.462 0.000 1.057 125 I HN 0.262 nan 8.210 nan 0.000 0.413 126 D N 1.112 121.771 120.400 0.433 0.000 2.097 126 D HA -0.150 4.491 4.640 0.001 0.000 0.195 126 D C 2.232 178.750 176.300 0.363 0.000 0.989 126 D CA 1.867 56.150 54.000 0.472 0.000 0.827 126 D CB 0.055 41.291 40.800 0.728 0.000 0.966 126 D HN 0.217 nan 8.370 nan 0.000 0.456 127 V N -1.028 119.035 119.914 0.248 0.000 2.427 127 V HA -0.141 3.980 4.120 0.001 0.000 0.248 127 V C 2.178 178.400 176.094 0.214 0.000 1.051 127 V CA 1.538 63.966 62.300 0.215 0.000 1.048 127 V CB -0.722 30.895 31.823 -0.342 0.000 0.666 127 V HN 0.032 nan 8.190 nan 0.000 0.456 128 K N 0.145 120.609 120.400 0.107 0.000 2.057 128 K HA -0.086 4.235 4.320 0.001 0.000 0.207 128 K C 2.158 178.932 176.600 0.290 0.000 1.049 128 K CA 1.815 58.257 56.287 0.258 0.000 0.931 128 K CB -0.478 32.097 32.500 0.125 0.000 0.714 128 K HN 0.491 nan 8.250 nan 0.000 0.440 129 L N 1.669 123.026 121.223 0.225 0.000 2.017 129 L HA -0.192 4.149 4.340 0.001 0.000 0.208 129 L C 2.096 179.111 176.870 0.243 0.000 1.073 129 L CA 1.688 56.654 54.840 0.209 0.000 0.745 129 L CB -0.220 41.918 42.059 0.133 0.000 0.894 129 L HN 0.031 nan 8.230 nan 0.000 0.432 130 R N -0.404 120.237 120.500 0.235 0.000 2.092 130 R HA -0.174 4.167 4.340 0.001 0.000 0.231 130 R C 2.360 178.796 176.300 0.227 0.000 1.119 130 R CA 1.454 57.640 56.100 0.143 0.000 0.970 130 R CB -0.441 29.912 30.300 0.088 0.000 0.864 130 R HN 0.413 nan 8.270 nan 0.000 0.440 131 K N 0.394 121.039 120.400 0.409 0.000 2.057 131 K HA -0.227 4.094 4.320 0.001 0.000 0.207 131 K C 2.047 178.803 176.600 0.261 0.000 1.049 131 K CA 1.473 57.986 56.287 0.377 0.000 0.931 131 K CB -0.226 32.571 32.500 0.493 0.000 0.714 131 K HN 0.107 nan 8.250 nan 0.000 0.440 132 Y N 1.454 121.850 120.300 0.160 0.000 2.181 132 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 132 Y C 1.690 177.631 175.900 0.069 0.000 1.146 132 Y CA 1.535 59.694 58.100 0.098 0.000 1.164 132 Y CB -0.161 38.353 38.460 0.089 0.000 0.982 132 Y HN 0.012 nan 8.280 nan 0.000 0.515 133 L N -0.018 121.219 121.223 0.023 0.000 2.083 133 L HA -0.224 4.116 4.340 0.001 0.000 0.209 133 L C 2.519 179.325 176.870 -0.106 0.000 1.083 133 L CA 1.668 56.482 54.840 -0.044 0.000 0.752 133 L CB -0.639 41.362 42.059 -0.097 0.000 0.899 133 L HN 0.267 nan 8.230 nan 0.000 0.433 134 Q N 0.791 120.533 119.800 -0.096 0.000 2.046 134 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 134 Q C 1.947 177.926 176.000 -0.035 0.000 0.975 134 Q CA 1.734 57.511 55.803 -0.042 0.000 0.836 134 Q CB -0.035 28.744 28.738 0.070 0.000 0.896 134 Q HN 0.446 nan 8.270 nan 0.000 0.428 135 E N -0.381 119.772 120.200 -0.077 0.000 2.085 135 E HA -0.186 4.165 4.350 0.001 0.000 0.194 135 E C 1.884 178.347 176.600 -0.229 0.000 0.994 135 E CA 1.321 57.655 56.400 -0.110 0.000 0.801 135 E CB 0.053 29.698 29.700 -0.092 0.000 0.743 135 E HN 0.371 nan 8.360 nan 0.000 0.453 136 E N -0.656 119.272 120.200 -0.453 0.000 2.216 136 E HA -0.028 4.323 4.350 0.001 0.000 0.192 136 E C 1.076 177.260 176.600 -0.695 0.000 0.973 136 E CA 0.862 56.839 56.400 -0.705 0.000 0.851 136 E CB 0.239 29.226 29.700 -1.190 0.000 0.804 136 E HN 0.426 nan 8.360 nan 0.000 0.477 137 Y N -0.364 119.873 120.300 -0.105 0.000 2.527 137 Y HA 0.205 4.757 4.550 0.002 0.000 0.247 137 Y C 0.437 176.407 175.900 0.117 0.000 1.138 137 Y CA -0.344 57.767 58.100 0.018 0.000 1.228 137 Y CB 0.481 38.782 38.460 -0.264 0.000 1.252 137 Y HN -0.087 nan 8.280 nan 0.000 0.531 138 N N 1.512 120.301 118.700 0.149 0.000 2.735 138 N HA -0.235 4.506 4.740 0.001 0.000 0.248 138 N C 0.698 176.332 175.510 0.208 0.000 1.083 138 N CA 0.880 54.037 53.050 0.178 0.000 0.703 138 N CB -1.350 37.261 38.487 0.207 0.000 1.005 138 N HN 0.689 nan 8.380 nan 0.000 0.550 139 I N -3.789 116.811 120.570 0.050 0.000 2.335 139 I HA -0.212 3.959 4.170 0.001 0.000 0.251 139 I C 1.007 177.151 176.117 0.045 0.000 1.129 139 I CA 1.357 62.648 61.300 -0.015 0.000 1.402 139 I CB -0.438 37.290 38.000 -0.453 0.000 1.069 139 I HN 0.063 nan 8.210 nan 0.000 0.424 140 Y N 2.332 122.708 120.300 0.127 0.000 2.485 140 Y HA 0.537 5.088 4.550 0.002 0.000 0.260 140 Y C 1.422 177.591 175.900 0.449 0.000 1.173 140 Y CA -0.535 57.689 58.100 0.206 0.000 1.252 140 Y CB -0.511 38.059 38.460 0.183 0.000 1.123 140 Y HN 0.389 nan 8.280 nan 0.000 0.524 141 G N 0.062 109.154 108.800 0.486 0.000 2.819 141 G HA2 -0.252 3.709 3.960 0.001 0.000 0.682 141 G HA3 -0.252 3.709 3.960 0.001 0.000 0.682 141 G C -0.291 174.859 174.900 0.416 0.000 1.481 141 G CA -0.239 45.117 45.100 0.427 0.000 0.904 141 G HN 0.582 nan 8.290 nan 0.000 0.563 142 H N -0.331 118.947 119.070 0.348 0.000 2.791 142 H HA -0.215 4.342 4.556 0.002 0.000 0.302 142 H C 1.810 177.252 175.328 0.191 0.000 1.198 142 H CA 1.502 57.694 56.048 0.240 0.000 1.145 142 H CB -1.303 28.573 29.762 0.189 0.000 1.385 142 H HN 0.991 nan 8.280 nan 0.000 0.409 143 N N 0.260 119.108 118.700 0.246 0.000 2.550 143 N HA -0.021 4.720 4.740 0.001 0.000 0.186 143 N C 1.753 177.346 175.510 0.139 0.000 1.110 143 N CA 1.370 54.529 53.050 0.181 0.000 0.912 143 N CB -0.074 38.496 38.487 0.140 0.000 0.968 143 N HN 0.616 nan 8.380 nan 0.000 0.448 144 G N -1.009 107.879 108.800 0.147 0.000 2.159 144 G HA2 -0.291 3.670 3.960 0.001 0.000 0.256 144 G HA3 -0.291 3.670 3.960 0.001 0.000 0.256 144 G C 0.211 175.159 174.900 0.080 0.000 0.977 144 G CA 1.084 46.251 45.100 0.112 0.000 0.652 144 G HN 0.929 nan 8.290 nan 0.000 0.531 145 T N -4.259 110.340 114.554 0.076 0.000 2.724 145 T HA 0.736 5.087 4.350 0.001 0.000 0.274 145 T C 0.744 175.476 174.700 0.052 0.000 0.984 145 T CA -0.114 62.017 62.100 0.050 0.000 1.024 145 T CB 1.610 70.495 68.868 0.028 0.000 1.320 145 T HN -0.115 nan 8.240 nan 0.000 0.555 146 K N 0.153 120.570 120.400 0.028 0.000 2.374 146 K HA 0.216 4.537 4.320 0.001 0.000 0.196 146 K C 0.180 176.778 176.600 -0.004 0.000 1.023 146 K CA -0.067 56.232 56.287 0.020 0.000 1.103 146 K CB 0.222 32.726 32.500 0.007 0.000 0.848 146 K HN 0.454 nan 8.250 nan 0.000 0.528 147 K N 0.812 121.204 120.400 -0.013 0.000 2.416 147 K HA 0.066 4.387 4.320 0.001 0.000 0.283 147 K C 0.835 177.435 176.600 0.000 0.000 1.037 147 K CA 0.704 56.965 56.287 -0.044 0.000 0.995 147 K CB 0.575 33.021 32.500 -0.090 0.000 0.938 147 K HN 0.363 nan 8.250 nan 0.000 0.475 148 G N 2.473 111.283 108.800 0.018 0.000 2.175 148 G HA2 -0.326 3.635 3.960 0.001 0.000 0.244 148 G HA3 -0.326 3.635 3.960 0.001 0.000 0.244 148 G C 0.844 175.775 174.900 0.051 0.000 0.982 148 G CA 0.483 45.700 45.100 0.194 0.000 0.641 148 G HN 0.769 nan 8.290 nan 0.000 0.527 149 E N 1.044 121.210 120.200 -0.057 0.000 2.160 149 E HA -0.209 4.142 4.350 0.001 0.000 0.195 149 E C 2.224 178.677 176.600 -0.245 0.000 0.991 149 E CA 1.538 57.868 56.400 -0.117 0.000 0.810 149 E CB -0.209 29.462 29.700 -0.049 0.000 0.742 149 E HN 0.742 nan 8.360 nan 0.000 0.466 150 E N -0.238 119.756 120.200 -0.342 0.000 2.472 150 E HA -0.191 4.160 4.350 0.001 0.000 0.200 150 E C 0.796 177.083 176.600 -0.521 0.000 1.046 150 E CA 0.758 56.891 56.400 -0.444 0.000 0.871 150 E CB -0.293 29.096 29.700 -0.517 0.000 0.806 150 E HN 0.509 nan 8.360 nan 0.000 0.533 151 Y N 0.938 121.131 120.300 -0.179 0.000 2.478 151 Y HA 0.326 4.876 4.550 0.001 0.000 0.261 151 Y C 1.609 177.237 175.900 -0.453 0.000 1.127 151 Y CA 0.351 58.276 58.100 -0.292 0.000 1.288 151 Y CB 0.498 38.787 38.460 -0.285 0.000 1.084 151 Y HN 0.234 nan 8.280 nan 0.000 0.530 152 G N 0.360 108.906 108.800 -0.423 0.000 2.615 152 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 152 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 152 G C -0.432 173.935 174.900 -0.888 0.000 1.339 152 G CA -0.022 44.715 45.100 -0.605 0.000 0.884 152 G HN 0.540 nan 8.290 nan 0.000 0.559 153 H N 0.019 118.851 119.070 -0.396 0.000 2.985 153 H HA 0.215 4.772 4.556 0.002 0.000 0.246 153 H C 1.882 176.995 175.328 -0.358 0.000 1.181 153 H CA 0.333 56.035 56.048 -0.576 0.000 0.972 153 H CB 0.569 29.573 29.762 -1.264 0.000 2.016 153 H HN 0.601 nan 8.280 nan 0.000 0.672 154 K N 0.636 120.883 120.400 -0.255 0.000 2.209 154 K HA -0.048 4.273 4.320 0.001 0.000 0.204 154 K C 1.069 177.647 176.600 -0.036 0.000 1.048 154 K CA 0.991 57.154 56.287 -0.206 0.000 0.940 154 K CB 0.119 32.339 32.500 -0.466 0.000 0.729 154 K HN 0.168 nan 8.250 nan 0.000 0.451 155 S N 1.394 117.104 115.700 0.017 0.000 2.624 155 S HA 0.073 4.544 4.470 0.001 0.000 0.263 155 S C 0.988 175.761 174.600 0.289 0.000 1.287 155 S CA -0.567 57.794 58.200 0.268 0.000 0.990 155 S CB 1.443 64.846 63.200 0.339 0.000 0.950 155 S HN 0.434 nan 8.310 nan 0.000 0.561 156 K N -0.242 120.330 120.400 0.287 0.000 2.442 156 K HA -0.014 4.306 4.320 0.001 0.000 0.198 156 K C 0.748 177.416 176.600 0.112 0.000 1.042 156 K CA 1.082 57.461 56.287 0.153 0.000 0.958 156 K CB -0.554 31.965 32.500 0.032 0.000 0.766 156 K HN 0.569 nan 8.250 nan 0.000 0.474 157 F N 0.045 120.163 119.950 0.280 0.000 2.811 157 F HA 0.090 4.618 4.527 0.002 0.000 0.301 157 F C -0.096 175.953 175.800 0.414 0.000 1.151 157 F CA -0.014 58.198 58.000 0.354 0.000 1.412 157 F CB -0.455 38.812 39.000 0.446 0.000 1.113 157 F HN 0.042 nan 8.300 nan 0.000 0.579 158 Y N 0.901 121.396 120.300 0.324 0.000 3.477 158 Y HA -0.299 4.252 4.550 0.002 0.000 0.216 158 Y C 0.422 176.506 175.900 0.307 0.000 1.296 158 Y CA -0.304 57.930 58.100 0.222 0.000 1.535 158 Y CB -1.536 36.958 38.460 0.057 0.000 1.482 158 Y HN 0.157 nan 8.280 nan 0.000 0.597 159 S N -1.788 114.045 115.700 0.222 0.000 2.811 159 S HA 0.830 5.300 4.470 0.001 0.000 0.311 159 S C 0.936 175.465 174.600 -0.118 0.000 1.152 159 S CA -0.487 57.787 58.200 0.123 0.000 0.864 159 S CB 1.449 64.842 63.200 0.323 0.000 1.226 159 S HN 0.676 nan 8.310 nan 0.000 0.541 160 G N -0.599 108.032 108.800 -0.282 0.000 3.088 160 G HA2 0.413 4.374 3.960 0.001 0.000 0.212 160 G HA3 0.413 4.374 3.960 0.001 0.000 0.212 160 G C -0.544 173.769 174.900 -0.979 0.000 1.173 160 G CA -0.069 44.584 45.100 -0.746 0.000 0.779 160 G HN 0.415 nan 8.290 nan 0.000 0.540 161 F N -0.241 119.712 119.950 0.004 0.000 2.578 161 F HA 0.387 4.914 4.527 0.000 0.000 0.311 161 F C 0.244 175.904 175.800 -0.233 0.000 1.094 161 F CA -1.470 56.518 58.000 -0.019 0.000 0.923 161 F CB 2.066 41.068 39.000 0.003 0.000 1.230 161 F HN 0.013 nan 8.300 nan 0.000 0.450 162 N N 0.534 119.058 118.700 -0.293 0.000 2.081 162 N HA 0.281 5.021 4.740 0.001 0.000 0.230 162 N C -0.904 174.033 175.510 -0.955 0.000 1.351 162 N CA 0.187 52.746 53.050 -0.818 0.000 0.840 162 N CB 0.462 38.840 38.487 -0.182 0.000 1.189 162 N HN 0.493 nan 8.380 nan 0.000 0.503 163 I N 0.078 120.291 120.570 -0.596 0.000 2.619 163 I HA 0.756 4.927 4.170 0.001 0.000 0.292 163 I C -0.469 175.744 176.117 0.159 0.000 1.100 163 I CA -0.915 60.300 61.300 -0.142 0.000 1.043 163 I CB 2.348 40.309 38.000 -0.065 0.000 1.239 163 I HN 0.167 nan 8.210 nan 0.000 0.420 164 G N 4.102 113.110 108.800 0.346 0.000 2.616 164 G HA2 0.544 4.505 3.960 0.001 0.000 0.294 164 G HA3 0.544 4.505 3.960 0.001 0.000 0.294 164 G C -2.163 172.828 174.900 0.153 0.000 1.489 164 G CA -0.608 44.649 45.100 0.262 0.000 0.836 164 G HN 0.542 nan 8.290 nan 0.000 0.527 165 K N 0.153 120.590 120.400 0.061 0.000 2.525 165 K HA 0.650 4.970 4.320 0.001 0.000 0.254 165 K C -1.644 174.967 176.600 0.019 0.000 0.934 165 K CA -0.778 55.537 56.287 0.046 0.000 0.802 165 K CB 2.993 35.505 32.500 0.020 0.000 1.295 165 K HN 0.649 nan 8.250 nan 0.000 0.433 166 V N 3.309 123.248 119.914 0.041 0.000 2.398 166 V HA 0.566 4.687 4.120 0.001 0.000 0.286 166 V C -1.273 174.790 176.094 -0.053 0.000 1.026 166 V CA 0.087 62.385 62.300 -0.003 0.000 0.868 166 V CB 1.660 33.507 31.823 0.040 0.000 0.982 166 V HN 0.853 nan 8.190 nan 0.000 0.443 167 T N 7.873 122.357 114.554 -0.115 0.000 2.786 167 T HA 0.517 4.868 4.350 0.001 0.000 0.283 167 T C -0.665 173.876 174.700 -0.265 0.000 0.992 167 T CA 0.047 62.048 62.100 -0.164 0.000 0.954 167 T CB 0.725 69.541 68.868 -0.086 0.000 0.934 167 T HN 0.456 nan 8.240 nan 0.000 0.440 168 F N 2.644 122.241 119.950 -0.587 0.000 2.444 168 F HA 0.269 4.797 4.527 0.002 0.000 0.360 168 F C 1.007 176.501 175.800 -0.510 0.000 1.106 168 F CA -0.489 57.176 58.000 -0.557 0.000 1.170 168 F CB 0.428 38.696 39.000 -1.222 0.000 1.113 168 F HN 0.577 nan 8.300 nan 0.000 0.521 169 H N 4.267 123.210 119.070 -0.211 0.000 2.641 169 H HA 0.411 4.968 4.556 0.002 0.000 0.295 169 H C -0.276 174.992 175.328 -0.100 0.000 1.070 169 H CA -0.344 55.538 56.048 -0.278 0.000 1.257 169 H CB 0.649 29.987 29.762 -0.706 0.000 1.393 169 H HN 0.448 nan 8.280 nan 0.000 0.464 170 L N 1.941 123.209 121.223 0.075 0.000 2.439 170 L HA 0.224 4.565 4.340 0.001 0.000 0.259 170 L C 0.856 177.818 176.870 0.153 0.000 1.129 170 L CA -0.737 54.199 54.840 0.160 0.000 0.803 170 L CB 0.612 42.758 42.059 0.145 0.000 1.161 170 L HN 0.608 nan 8.230 nan 0.000 0.462 171 N N 0.992 119.791 118.700 0.164 0.000 2.413 171 N HA -0.033 4.708 4.740 0.001 0.000 0.207 171 N C 0.575 176.152 175.510 0.112 0.000 1.206 171 N CA 0.137 53.274 53.050 0.145 0.000 0.832 171 N CB -0.282 38.287 38.487 0.137 0.000 1.037 171 N HN 0.623 nan 8.380 nan 0.000 0.467 172 N N -2.724 116.038 118.700 0.102 0.000 2.317 172 N HA 0.002 4.743 4.740 0.001 0.000 0.199 172 N C -0.038 175.511 175.510 0.064 0.000 1.145 172 N CA -0.077 53.020 53.050 0.078 0.000 0.882 172 N CB 0.192 38.723 38.487 0.073 0.000 1.113 172 N HN 0.057 nan 8.380 nan 0.000 0.486 173 N N 1.503 120.242 118.700 0.064 0.000 2.621 173 N HA 0.297 5.038 4.740 0.001 0.000 0.271 173 N C -1.610 173.922 175.510 0.037 0.000 1.181 173 N CA -0.573 52.519 53.050 0.069 0.000 0.805 173 N CB 0.413 38.969 38.487 0.114 0.000 1.351 173 N HN 0.156 nan 8.380 nan 0.000 0.539 174 D N 0.524 120.933 120.400 0.015 0.000 4.543 174 D HA -0.111 4.530 4.640 0.001 0.000 0.236 174 D C 0.499 176.773 176.300 -0.043 0.000 1.047 174 D CA 1.998 56.007 54.000 0.014 0.000 1.254 174 D CB -0.713 40.118 40.800 0.051 0.000 0.762 174 D HN 1.166 nan 8.370 nan 0.000 0.381 175 T N -1.120 113.385 114.554 -0.082 0.000 2.883 175 T HA 0.871 5.222 4.350 0.001 0.000 0.296 175 T C -0.549 174.140 174.700 -0.018 0.000 1.117 175 T CA -1.198 60.772 62.100 -0.217 0.000 1.006 175 T CB 2.112 70.699 68.868 -0.468 0.000 1.191 175 T HN 0.558 nan 8.240 nan 0.000 0.508 176 F N -1.507 118.348 119.950 -0.160 0.000 2.654 176 F HA 0.871 5.399 4.527 0.003 0.000 0.308 176 F C -1.015 174.661 175.800 -0.207 0.000 1.108 176 F CA -1.008 56.879 58.000 -0.189 0.000 0.957 176 F CB 1.502 40.365 39.000 -0.228 0.000 1.309 176 F HN 0.684 nan 8.300 nan 0.000 0.446 177 S N 0.640 116.279 115.700 -0.103 0.000 2.570 177 S HA 0.724 5.195 4.470 0.001 0.000 0.286 177 S C -1.958 172.557 174.600 -0.141 0.000 1.099 177 S CA -0.649 57.452 58.200 -0.166 0.000 0.913 177 S CB 1.546 64.702 63.200 -0.072 0.000 1.085 177 S HN 0.530 nan 8.310 nan 0.000 0.480 178 Y N 0.760 121.162 120.300 0.169 0.000 2.485 178 Y HA 0.447 4.999 4.550 0.002 0.000 0.345 178 Y C -0.001 175.938 175.900 0.066 0.000 0.998 178 Y CA -1.724 56.442 58.100 0.110 0.000 1.059 178 Y CB 0.758 39.331 38.460 0.187 0.000 1.234 178 Y HN 0.522 nan 8.280 nan 0.000 0.461 179 D N 2.092 122.615 120.400 0.205 0.000 2.325 179 D HA 0.153 4.794 4.640 0.001 0.000 0.251 179 D C 0.576 176.967 176.300 0.153 0.000 1.196 179 D CA 0.135 54.232 54.000 0.162 0.000 0.866 179 D CB 0.985 41.870 40.800 0.142 0.000 1.101 179 D HN 0.643 nan 8.370 nan 0.000 0.476 180 L N 2.968 124.238 121.223 0.078 0.000 2.456 180 L HA -0.032 4.309 4.340 0.001 0.000 0.224 180 L C 0.891 177.517 176.870 -0.406 0.000 1.148 180 L CA 0.549 55.275 54.840 -0.189 0.000 0.825 180 L CB -0.199 41.649 42.059 -0.351 0.000 0.937 180 L HN 0.408 nan 8.230 nan 0.000 0.450 181 F N -2.654 117.364 119.950 0.115 0.000 2.735 181 F HA 0.163 4.690 4.527 0.001 0.000 0.308 181 F C 0.480 176.386 175.800 0.177 0.000 1.112 181 F CA -0.950 57.130 58.000 0.134 0.000 1.235 181 F CB 0.064 39.138 39.000 0.123 0.000 1.027 181 F HN -0.130 nan 8.300 nan 0.000 0.528 182 Y N 2.143 122.518 120.300 0.125 0.000 2.544 182 Y HA 0.199 4.750 4.550 0.002 0.000 0.330 182 Y C 1.424 177.344 175.900 0.034 0.000 1.136 182 Y CA -0.203 57.952 58.100 0.092 0.000 1.417 182 Y CB 0.826 39.327 38.460 0.068 0.000 1.229 182 Y HN 0.186 nan 8.280 nan 0.000 0.532 183 T N 2.524 116.846 114.554 -0.387 0.000 3.084 183 T HA 0.510 4.861 4.350 0.001 0.000 0.270 183 T C 0.856 175.299 174.700 -0.429 0.000 1.008 183 T CA 0.056 61.942 62.100 -0.357 0.000 0.900 183 T CB -0.691 68.100 68.868 -0.127 0.000 1.084 183 T HN 1.268 nan 8.240 nan 0.000 0.538 184 G N 2.880 110.979 108.800 -1.170 0.000 2.697 184 G HA2 -0.284 3.677 3.960 0.001 0.000 0.240 184 G HA3 -0.284 3.677 3.960 0.001 0.000 0.240 184 G C 0.328 175.089 174.900 -0.231 0.000 1.346 184 G CA 0.181 44.867 45.100 -0.690 0.000 0.887 184 G HN 0.513 nan 8.290 nan 0.000 0.569 185 D N -0.527 119.820 120.400 -0.088 0.000 2.289 185 D HA 0.028 4.669 4.640 0.001 0.000 0.207 185 D C 1.254 177.535 176.300 -0.031 0.000 0.966 185 D CA 1.921 55.903 54.000 -0.030 0.000 0.868 185 D CB -0.109 40.690 40.800 -0.002 0.000 0.943 185 D HN 0.631 nan 8.370 nan 0.000 0.514 186 D N -2.144 118.231 120.400 -0.041 0.000 2.525 186 D HA 0.181 4.822 4.640 0.001 0.000 0.231 186 D C 1.580 177.877 176.300 -0.005 0.000 1.216 186 D CA 0.292 54.277 54.000 -0.024 0.000 0.813 186 D CB -0.114 40.668 40.800 -0.031 0.000 1.108 186 D HN 0.215 nan 8.370 nan 0.000 0.524 187 G N 0.668 109.478 108.800 0.016 0.000 2.155 187 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 187 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 187 G C -0.086 174.936 174.900 0.204 0.000 0.983 187 G CA 0.585 45.747 45.100 0.103 0.000 0.676 187 G HN 0.415 nan 8.290 nan 0.000 0.528 188 L N 0.218 121.458 121.223 0.027 0.000 2.334 188 L HA 0.393 4.734 4.340 0.001 0.000 0.275 188 L C -0.552 175.850 176.870 -0.780 0.000 1.036 188 L CA -2.337 52.381 54.840 -0.203 0.000 0.807 188 L CB 1.577 43.518 42.059 -0.196 0.000 1.231 188 L HN -0.153 nan 8.230 nan 0.000 0.438 189 P HA -0.204 nan 4.420 nan 0.000 0.218 189 P C 1.099 177.544 177.300 -1.424 0.000 1.148 189 P CA 1.347 63.253 63.100 -1.989 0.000 0.822 189 P CB 0.034 30.639 31.700 -1.825 0.000 0.784 190 K N -0.466 119.241 120.400 -1.156 0.000 2.211 190 K HA -0.069 4.252 4.320 0.001 0.000 0.204 190 K C 1.829 178.233 176.600 -0.328 0.000 1.047 190 K CA 1.667 57.522 56.287 -0.720 0.000 0.935 190 K CB -0.666 31.621 32.500 -0.355 0.000 0.728 190 K HN 0.018 nan 8.250 nan 0.000 0.452 191 S N 0.952 116.399 115.700 -0.422 0.000 2.384 191 S HA 0.050 4.521 4.470 0.001 0.000 0.217 191 S C 1.641 176.092 174.600 -0.248 0.000 1.041 191 S CA 0.581 58.622 58.200 -0.266 0.000 0.948 191 S CB -0.325 62.765 63.200 -0.184 0.000 0.872 191 S HN 0.563 nan 8.310 nan 0.000 0.512 192 F N 1.621 121.431 119.950 -0.235 0.000 2.407 192 F HA 0.249 4.777 4.527 0.002 0.000 0.299 192 F C 1.547 177.279 175.800 -0.113 0.000 1.097 192 F CA 0.567 58.460 58.000 -0.178 0.000 1.422 192 F CB -0.662 38.207 39.000 -0.219 0.000 1.067 192 F HN 0.010 nan 8.300 nan 0.000 0.539 193 L N 0.737 121.793 121.223 -0.278 0.000 2.552 193 L HA 0.023 4.364 4.340 0.001 0.000 0.227 193 L C 2.421 179.062 176.870 -0.382 0.000 1.146 193 L CA 0.599 55.391 54.840 -0.080 0.000 0.858 193 L CB -0.589 41.543 42.059 0.120 0.000 0.969 193 L HN 0.183 nan 8.230 nan 0.000 0.451 194 K N 1.606 121.568 120.400 -0.730 0.000 2.360 194 K HA -0.154 4.167 4.320 0.001 0.000 0.201 194 K C 2.033 178.255 176.600 -0.630 0.000 1.046 194 K CA 0.893 56.469 56.287 -1.186 0.000 0.945 194 K CB -0.129 31.911 32.500 -0.768 0.000 0.750 194 K HN 0.492 nan 8.250 nan 0.000 0.464 195 I N -1.990 118.280 120.570 -0.500 0.000 2.657 195 I HA -0.225 3.945 4.170 0.001 0.000 0.261 195 I C 0.739 176.573 176.117 -0.471 0.000 1.212 195 I CA 1.228 62.222 61.300 -0.510 0.000 1.453 195 I CB -0.394 37.203 38.000 -0.670 0.000 1.092 195 I HN 0.009 nan 8.210 nan 0.000 0.452 196 Y N 2.066 122.258 120.300 -0.180 0.000 2.457 196 Y HA 0.109 4.659 4.550 0.001 0.000 0.263 196 Y C 2.306 178.217 175.900 0.017 0.000 1.164 196 Y CA -0.020 58.047 58.100 -0.054 0.000 1.274 196 Y CB -0.722 37.775 38.460 0.062 0.000 1.097 196 Y HN 0.443 nan 8.280 nan 0.000 0.523 197 E N 0.361 120.590 120.200 0.047 0.000 2.338 197 E HA -0.193 4.157 4.350 0.001 0.000 0.197 197 E C 0.820 177.432 176.600 0.021 0.000 1.007 197 E CA 1.363 57.825 56.400 0.102 0.000 0.849 197 E CB -0.323 29.386 29.700 0.015 0.000 0.774 197 E HN 0.451 nan 8.360 nan 0.000 0.506 198 D N 1.043 121.432 120.400 -0.018 0.000 2.348 198 D HA -0.225 4.416 4.640 0.001 0.000 0.216 198 D C 0.574 176.854 176.300 -0.034 0.000 0.970 198 D CA 0.450 54.412 54.000 -0.064 0.000 0.889 198 D CB -0.578 40.161 40.800 -0.102 0.000 0.912 198 D HN 0.163 nan 8.370 nan 0.000 0.524 199 N N 0.188 118.921 118.700 0.055 0.000 2.727 199 N HA -0.244 4.497 4.740 0.001 0.000 0.249 199 N C -0.592 174.951 175.510 0.054 0.000 1.048 199 N CA 0.666 53.786 53.050 0.117 0.000 0.714 199 N CB -0.982 37.614 38.487 0.182 0.000 0.959 199 N HN 0.402 nan 8.380 nan 0.000 0.544 200 K N 0.944 121.335 120.400 -0.015 0.000 2.451 200 K HA 0.107 4.428 4.320 0.001 0.000 0.280 200 K C 0.240 176.806 176.600 -0.056 0.000 1.020 200 K CA 0.380 56.596 56.287 -0.119 0.000 1.008 200 K CB 0.442 32.753 32.500 -0.316 0.000 0.917 200 K HN 0.294 nan 8.250 nan 0.000 0.478 201 T N 0.417 114.947 114.554 -0.039 0.000 2.942 201 T HA 0.690 5.041 4.350 0.001 0.000 0.289 201 T C -0.350 174.363 174.700 0.022 0.000 1.044 201 T CA -0.623 61.496 62.100 0.031 0.000 1.023 201 T CB 1.356 70.299 68.868 0.125 0.000 1.123 201 T HN 0.501 nan 8.240 nan 0.000 0.512 202 V N -1.420 118.506 119.914 0.020 0.000 2.962 202 V HA 0.657 4.778 4.120 0.001 0.000 0.313 202 V C -0.314 175.828 176.094 0.081 0.000 1.099 202 V CA -1.245 61.043 62.300 -0.021 0.000 0.971 202 V CB 1.636 33.227 31.823 -0.387 0.000 1.028 202 V HN 1.124 nan 8.190 nan 0.000 0.430 203 E N 1.780 122.059 120.200 0.133 0.000 2.220 203 E HA 0.223 4.574 4.350 0.001 0.000 0.272 203 E C 0.899 177.545 176.600 0.076 0.000 1.099 203 E CA 0.181 56.562 56.400 -0.031 0.000 0.907 203 E CB 1.118 30.818 29.700 0.000 0.000 1.022 203 E HN 0.831 nan 8.360 nan 0.000 0.428 204 S N 4.248 119.966 115.700 0.031 0.000 2.400 204 S HA -0.156 4.314 4.470 0.001 0.000 0.232 204 S C 1.117 175.880 174.600 0.270 0.000 1.025 204 S CA 0.951 59.314 58.200 0.271 0.000 0.993 204 S CB 0.004 63.286 63.200 0.136 0.000 0.808 204 S HN 0.588 nan 8.310 nan 0.000 0.478 205 E N 0.811 121.072 120.200 0.102 0.000 2.427 205 E HA 0.037 4.388 4.350 0.001 0.000 0.196 205 E C 0.500 177.155 176.600 0.093 0.000 1.028 205 E CA 0.579 57.014 56.400 0.059 0.000 0.864 205 E CB 0.066 29.770 29.700 0.005 0.000 0.813 205 E HN 0.475 nan 8.360 nan 0.000 0.514 206 K N 0.440 120.953 120.400 0.188 0.000 3.045 206 K HA 0.195 4.516 4.320 0.001 0.000 0.211 206 K C -0.489 176.306 176.600 0.325 0.000 1.141 206 K CA -0.298 56.104 56.287 0.192 0.000 1.036 206 K CB 0.316 32.902 32.500 0.143 0.000 0.851 206 K HN -0.054 nan 8.250 nan 0.000 0.462 207 F N -0.943 119.063 119.950 0.092 0.000 2.713 207 F HA 0.493 5.021 4.527 0.001 0.000 0.311 207 F C -1.167 174.703 175.800 0.117 0.000 1.141 207 F CA -1.130 56.925 58.000 0.091 0.000 0.939 207 F CB 1.073 40.136 39.000 0.105 0.000 1.325 207 F HN 0.030 nan 8.300 nan 0.000 0.453 208 H N 0.698 119.644 119.070 -0.206 0.000 2.960 208 H HA 0.736 5.292 4.556 0.001 0.000 0.338 208 H C -1.990 173.245 175.328 -0.156 0.000 1.261 208 H CA -1.283 54.529 56.048 -0.393 0.000 1.136 208 H CB 1.882 31.512 29.762 -0.221 0.000 1.875 208 H HN 0.842 nan 8.280 nan 0.000 0.550 209 L N 1.264 122.432 121.223 -0.091 0.000 2.329 209 L HA 0.322 4.663 4.340 0.001 0.000 0.279 209 L C -0.899 176.022 176.870 0.086 0.000 1.014 209 L CA -0.810 53.962 54.840 -0.113 0.000 0.814 209 L CB 1.711 43.648 42.059 -0.204 0.000 1.257 209 L HN 0.518 nan 8.230 nan 0.000 0.424 210 D N 2.201 122.674 120.400 0.123 0.000 2.308 210 D HA 0.521 5.162 4.640 0.001 0.000 0.242 210 D C -0.773 175.626 176.300 0.165 0.000 1.059 210 D CA -0.083 54.076 54.000 0.264 0.000 0.830 210 D CB 2.519 43.497 40.800 0.298 0.000 1.161 210 D HN -0.011 nan 8.370 nan 0.000 0.494 211 V N 2.449 122.495 119.914 0.220 0.000 2.604 211 V HA 0.452 4.573 4.120 0.001 0.000 0.305 211 V C -0.480 175.720 176.094 0.176 0.000 1.043 211 V CA -0.716 61.646 62.300 0.103 0.000 0.888 211 V CB 2.373 34.205 31.823 0.015 0.000 0.995 211 V HN 0.452 nan 8.190 nan 0.000 0.429 212 D N 3.944 124.379 120.400 0.058 0.000 2.788 212 D HA 0.547 5.188 4.640 0.001 0.000 0.247 212 D C -1.173 175.107 176.300 -0.033 0.000 1.236 212 D CA -0.205 53.826 54.000 0.052 0.000 0.898 212 D CB 2.052 42.842 40.800 -0.018 0.000 1.401 212 D HN 0.601 nan 8.370 nan 0.000 0.549 213 I N 0.476 120.982 120.570 -0.107 0.000 2.545 213 I HA 0.732 4.903 4.170 0.001 0.000 0.292 213 I C -0.361 175.777 176.117 0.035 0.000 1.040 213 I CA -0.556 60.641 61.300 -0.171 0.000 1.068 213 I CB 2.047 39.636 38.000 -0.686 0.000 1.251 213 I HN 0.288 nan 8.210 nan 0.000 0.424 214 S N 4.090 119.933 115.700 0.238 0.000 2.757 214 S HA 0.650 5.121 4.470 0.001 0.000 0.285 214 S C -1.620 173.155 174.600 0.292 0.000 1.196 214 S CA -0.774 57.612 58.200 0.310 0.000 0.856 214 S CB 1.726 65.010 63.200 0.140 0.000 1.212 214 S HN 0.861 nan 8.310 nan 0.000 0.516 215 Y N 0.486 120.800 120.300 0.024 0.000 2.457 215 Y HA 0.711 5.261 4.550 0.001 0.000 0.343 215 Y C -1.367 174.506 175.900 -0.045 0.000 0.994 215 Y CA -0.506 57.559 58.100 -0.059 0.000 1.031 215 Y CB 1.557 39.937 38.460 -0.133 0.000 1.246 215 Y HN 0.812 nan 8.280 nan 0.000 0.449 216 K N 4.500 124.422 120.400 -0.798 0.000 2.468 216 K HA 0.806 5.127 4.320 0.001 0.000 0.252 216 K C -1.229 174.847 176.600 -0.872 0.000 0.932 216 K CA -0.927 54.983 56.287 -0.628 0.000 0.794 216 K CB 2.300 34.626 32.500 -0.292 0.000 1.241 216 K HN 0.722 nan 8.250 nan 0.000 0.428 217 A N 0.000 122.519 122.820 -0.502 0.000 2.254 217 A HA 0.000 4.321 4.320 0.001 0.000 0.244 217 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 217 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486