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 1tim_1_B DATA FIRST_RESID 1 DATA SEQUENCE APXRKFFVGG NWKMNGKRKS LGELIHTLDG AKLSADTEVV CGAPSIYLDF DATA SEQUENCE ARQKLDAKIG VAAQNCYKVP KGAFTGEISP AMIKDIGAAW VILGHSERRH DATA SEQUENCE VFGESDELIG QKVAHALAEG LGVIACIGEK LDEREAGITE KVVFQETKAI DATA SEQUENCE ADNVKDWSKV VLAYEPVWAI GTGKTATPQQ AQEVHEKLRG WLKTHVSDAV DATA SEQUENCE AVQSRIIYGG SVTGGNCKEL ASQHDVDGFL VGGASLKPEF VDIINAKH 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 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 5 K N 4.861 125.352 120.400 0.153 0.000 2.316 5 K HA 0.269 4.589 4.320 -0.000 0.000 0.251 5 K C -0.459 176.295 176.600 0.256 0.000 0.934 5 K CA -0.664 55.731 56.287 0.180 0.000 0.802 5 K CB 1.355 33.950 32.500 0.159 0.000 1.171 5 K HN 0.413 nan 8.250 nan 0.000 0.426 6 F N 2.061 122.041 119.950 0.049 0.000 2.500 6 F HA -0.106 4.421 4.527 -0.000 0.000 0.409 6 F C -0.456 175.380 175.800 0.059 0.000 0.982 6 F CA -0.042 57.969 58.000 0.019 0.000 1.163 6 F CB 0.193 39.183 39.000 -0.016 0.000 0.942 6 F HN 0.525 nan 8.300 nan 0.000 0.535 7 F N 7.245 126.972 119.950 -0.371 0.000 2.347 7 F HA 0.478 5.005 4.527 -0.000 0.000 0.366 7 F C -1.146 174.381 175.800 -0.455 0.000 1.107 7 F CA -0.724 57.090 58.000 -0.310 0.000 1.058 7 F CB 0.733 39.606 39.000 -0.211 0.000 1.236 7 F HN 0.010 nan 8.300 nan 0.000 0.456 8 V N 5.286 124.826 119.914 -0.625 0.000 2.357 8 V HA 0.659 4.779 4.120 -0.000 0.000 0.284 8 V C 0.238 176.161 176.094 -0.285 0.000 1.018 8 V CA -0.651 61.451 62.300 -0.330 0.000 0.841 8 V CB 1.234 32.908 31.823 -0.248 0.000 0.991 8 V HN 0.866 nan 8.190 nan 0.000 0.437 9 G N 2.696 111.479 108.800 -0.028 0.000 2.544 9 G HA2 0.599 4.559 3.960 -0.000 0.000 0.313 9 G HA3 0.599 4.559 3.960 -0.000 0.000 0.313 9 G C -0.112 174.886 174.900 0.163 0.000 1.316 9 G CA -0.544 44.541 45.100 -0.025 0.000 0.944 9 G HN 0.970 nan 8.290 nan 0.000 0.489 10 G N 1.409 110.285 108.800 0.128 0.000 2.329 10 G HA2 0.373 4.333 3.960 -0.000 0.000 0.309 10 G HA3 0.373 4.333 3.960 -0.000 0.000 0.309 10 G C -0.335 174.493 174.900 -0.120 0.000 1.110 10 G CA -0.581 44.557 45.100 0.062 0.000 0.923 10 G HN 0.501 nan 8.290 nan 0.000 0.430 11 N N 2.694 121.393 118.700 -0.002 0.000 2.527 11 N HA 0.097 4.837 4.740 -0.000 0.000 0.236 11 N C 0.331 175.944 175.510 0.172 0.000 0.999 11 N CA -0.672 52.339 53.050 -0.064 0.000 0.935 11 N CB 0.732 39.188 38.487 -0.052 0.000 1.132 11 N HN 0.529 nan 8.380 nan 0.000 0.511 12 W N 4.042 125.283 121.300 -0.099 0.000 2.800 12 W HA 0.096 4.755 4.660 -0.000 0.000 0.249 12 W C 1.176 177.662 176.519 -0.056 0.000 1.294 12 W CA -0.334 56.962 57.345 -0.083 0.000 1.402 12 W CB -0.536 28.893 29.460 -0.052 0.000 1.126 12 W HN 0.453 nan 8.180 nan 0.000 0.652 13 K N -0.397 120.071 120.400 0.114 0.000 1.888 13 K HA -0.309 4.011 4.320 -0.000 0.000 0.330 13 K C 0.353 177.022 176.600 0.115 0.000 1.719 13 K CA 1.416 57.739 56.287 0.060 0.000 0.669 13 K CB -1.843 30.677 32.500 0.034 0.000 0.941 13 K HN 0.218 nan 8.250 nan 0.000 0.795 14 M N 1.396 121.054 119.600 0.097 0.000 2.065 14 M HA 0.356 4.835 4.480 -0.000 0.000 0.308 14 M C -0.496 175.862 176.300 0.098 0.000 0.939 14 M CA -0.108 55.262 55.300 0.116 0.000 0.890 14 M CB 0.896 33.551 32.600 0.093 0.000 1.383 14 M HN 0.458 nan 8.290 nan 0.000 0.381 15 N N 1.850 120.614 118.700 0.108 0.000 2.166 15 N HA 0.117 4.857 4.740 -0.000 0.000 0.222 15 N C 0.678 176.212 175.510 0.040 0.000 1.282 15 N CA 0.108 53.189 53.050 0.052 0.000 0.890 15 N CB 1.255 39.747 38.487 0.008 0.000 1.114 15 N HN 0.854 nan 8.380 nan 0.000 0.494 16 G N 1.724 110.580 108.800 0.093 0.000 2.163 16 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.239 16 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.239 16 G C -0.116 174.739 174.900 -0.074 0.000 1.148 16 G CA 0.606 45.719 45.100 0.021 0.000 0.880 16 G HN 0.100 nan 8.290 nan 0.000 0.466 17 K N 1.815 122.070 120.400 -0.241 0.000 2.523 17 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 17 K C 1.016 177.415 176.600 -0.336 0.000 0.932 17 K CA -1.057 55.091 56.287 -0.232 0.000 0.812 17 K CB 1.911 34.346 32.500 -0.110 0.000 1.326 17 K HN 0.348 nan 8.250 nan 0.000 0.433 18 R N 1.956 122.238 120.500 -0.364 0.000 2.103 18 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 18 R C 1.394 177.602 176.300 -0.155 0.000 1.132 18 R CA 2.362 58.210 56.100 -0.420 0.000 0.925 18 R CB -0.055 30.045 30.300 -0.334 0.000 0.842 18 R HN 0.574 nan 8.270 nan 0.000 0.430 19 K N -0.306 120.038 120.400 -0.094 0.000 1.988 19 K HA -0.200 4.120 4.320 -0.000 0.000 0.221 19 K C 2.155 178.752 176.600 -0.006 0.000 1.053 19 K CA 2.274 58.546 56.287 -0.024 0.000 0.959 19 K CB -0.450 32.029 32.500 -0.034 0.000 0.728 19 K HN 0.156 nan 8.250 nan 0.000 0.447 20 S N 1.849 117.519 115.700 -0.051 0.000 2.389 20 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 20 S C 2.078 176.647 174.600 -0.053 0.000 1.048 20 S CA 1.596 59.756 58.200 -0.067 0.000 1.117 20 S CB -0.700 62.436 63.200 -0.107 0.000 1.020 20 S HN 0.206 nan 8.310 nan 0.000 0.430 21 L N 1.120 122.316 121.223 -0.045 0.000 1.978 21 L HA -0.202 4.138 4.340 -0.000 0.000 0.218 21 L C 2.904 179.835 176.870 0.103 0.000 1.075 21 L CA 1.662 56.517 54.840 0.024 0.000 0.767 21 L CB -1.618 40.590 42.059 0.248 0.000 0.890 21 L HN 0.525 nan 8.230 nan 0.000 0.434 22 G N -0.723 108.228 108.800 0.253 0.000 2.553 22 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 22 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 22 G C 1.357 176.447 174.900 0.316 0.000 1.195 22 G CA 1.117 46.380 45.100 0.271 0.000 0.779 22 G HN 0.431 nan 8.290 nan 0.000 0.577 23 E N -0.159 120.171 120.200 0.217 0.000 2.035 23 E HA -0.213 4.137 4.350 -0.000 0.000 0.204 23 E C 2.452 179.113 176.600 0.101 0.000 1.025 23 E CA 1.325 57.808 56.400 0.139 0.000 0.835 23 E CB -0.327 29.390 29.700 0.027 0.000 0.764 23 E HN 0.387 nan 8.360 nan 0.000 0.457 24 L N 1.116 122.345 121.223 0.009 0.000 1.976 24 L HA -0.292 4.048 4.340 -0.000 0.000 0.223 24 L C 2.221 179.089 176.870 -0.004 0.000 1.081 24 L CA 2.036 56.846 54.840 -0.049 0.000 0.784 24 L CB -0.568 41.380 42.059 -0.185 0.000 0.896 24 L HN 0.174 nan 8.230 nan 0.000 0.438 25 I N -0.666 119.891 120.570 -0.021 0.000 2.065 25 I HA -0.460 3.710 4.170 -0.000 0.000 0.236 25 I C 2.475 178.579 176.117 -0.022 0.000 1.028 25 I CA 2.141 63.414 61.300 -0.045 0.000 1.299 25 I CB -0.752 37.158 38.000 -0.150 0.000 1.015 25 I HN 0.463 nan 8.210 nan 0.000 0.396 26 H N 0.125 119.185 119.070 -0.017 0.000 2.255 26 H HA -0.226 4.330 4.556 -0.000 0.000 0.290 26 H C 2.362 177.688 175.328 -0.003 0.000 1.087 26 H CA 2.576 58.618 56.048 -0.009 0.000 1.213 26 H CB -0.700 29.059 29.762 -0.006 0.000 1.349 26 H HN 0.338 nan 8.280 nan 0.000 0.487 27 T N 0.788 115.432 114.554 0.151 0.000 2.592 27 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 27 T C 2.144 176.878 174.700 0.057 0.000 1.060 27 T CA 1.705 63.850 62.100 0.075 0.000 1.167 27 T CB -0.682 68.214 68.868 0.046 0.000 0.863 27 T HN 0.098 nan 8.240 nan 0.000 0.431 28 L N 0.978 122.233 121.223 0.054 0.000 2.021 28 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 28 L C 2.448 179.339 176.870 0.036 0.000 1.074 28 L CA 1.837 56.708 54.840 0.051 0.000 0.760 28 L CB -0.531 41.569 42.059 0.068 0.000 0.889 28 L HN 0.209 nan 8.230 nan 0.000 0.433 29 D N -0.939 119.478 120.400 0.029 0.000 2.117 29 D HA -0.122 4.517 4.640 -0.000 0.000 0.198 29 D C 2.073 178.388 176.300 0.025 0.000 0.982 29 D CA 1.472 55.481 54.000 0.015 0.000 0.828 29 D CB -0.463 40.331 40.800 -0.011 0.000 0.967 29 D HN 0.428 nan 8.370 nan 0.000 0.464 30 G N 0.345 109.170 108.800 0.042 0.000 2.534 30 G HA2 0.124 4.084 3.960 -0.000 0.000 0.217 30 G HA3 0.124 4.084 3.960 -0.000 0.000 0.217 30 G C 0.724 175.640 174.900 0.026 0.000 1.128 30 G CA 0.558 45.681 45.100 0.038 0.000 0.784 30 G HN 0.424 nan 8.290 nan 0.000 0.542 31 A N -0.015 122.821 122.820 0.026 0.000 2.366 31 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 31 A C 0.512 178.103 177.584 0.011 0.000 1.084 31 A CA -0.311 51.737 52.037 0.019 0.000 0.794 31 A CB 0.368 19.381 19.000 0.021 0.000 1.034 31 A HN 0.249 nan 8.150 nan 0.000 0.491 32 K N 2.015 122.419 120.400 0.007 0.000 2.292 32 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 32 K C -1.453 175.145 176.600 -0.003 0.000 1.062 32 K CA -0.161 56.126 56.287 -0.000 0.000 0.916 32 K CB 0.071 32.568 32.500 -0.006 0.000 1.166 32 K HN 0.607 nan 8.250 nan 0.000 0.458 33 L N 2.933 124.154 121.223 -0.003 0.000 2.342 33 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 33 L C 0.500 177.369 176.870 -0.002 0.000 1.008 33 L CA -1.058 53.780 54.840 -0.004 0.000 0.818 33 L CB 1.928 43.982 42.059 -0.008 0.000 1.296 33 L HN 0.722 nan 8.230 nan 0.000 0.427 34 S N 0.942 116.644 115.700 0.003 0.000 2.634 34 S HA 0.417 4.887 4.470 -0.000 0.000 0.254 34 S C 0.677 175.286 174.600 0.016 0.000 1.299 34 S CA 0.008 58.210 58.200 0.004 0.000 0.974 34 S CB 1.089 64.295 63.200 0.011 0.000 1.001 34 S HN 0.746 nan 8.310 nan 0.000 0.584 35 A N -0.800 122.032 122.820 0.020 0.000 2.419 35 A HA 0.263 4.583 4.320 -0.000 0.000 0.233 35 A C 1.341 178.952 177.584 0.045 0.000 1.217 35 A CA 0.491 52.546 52.037 0.030 0.000 0.944 35 A CB -0.288 18.726 19.000 0.024 0.000 1.025 35 A HN 0.783 nan 8.150 nan 0.000 0.524 36 D N 0.202 120.630 120.400 0.048 0.000 2.348 36 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 36 D C 0.227 176.590 176.300 0.104 0.000 0.998 36 D CA 1.017 55.056 54.000 0.066 0.000 0.873 36 D CB 0.068 40.897 40.800 0.048 0.000 0.925 36 D HN 0.229 nan 8.370 nan 0.000 0.524 37 T N 0.337 114.951 114.554 0.101 0.000 2.867 37 T HA 0.335 4.685 4.350 -0.000 0.000 0.282 37 T C -0.319 174.411 174.700 0.051 0.000 1.000 37 T CA -0.717 61.464 62.100 0.135 0.000 1.042 37 T CB 2.108 71.067 68.868 0.151 0.000 0.973 37 T HN 0.039 nan 8.240 nan 0.000 0.465 38 E N 2.240 122.434 120.200 -0.010 0.000 2.145 38 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 38 E C -1.405 175.001 176.600 -0.324 0.000 0.906 38 E CA -0.716 55.616 56.400 -0.113 0.000 0.761 38 E CB 0.863 30.529 29.700 -0.057 0.000 1.116 38 E HN 0.353 nan 8.360 nan 0.000 0.408 39 V N 4.824 124.601 119.914 -0.229 0.000 2.417 39 V HA 0.484 4.603 4.120 -0.000 0.000 0.291 39 V C -0.536 175.429 176.094 -0.215 0.000 1.024 39 V CA -0.751 61.404 62.300 -0.241 0.000 0.861 39 V CB 1.534 33.287 31.823 -0.117 0.000 0.985 39 V HN 0.508 nan 8.190 nan 0.000 0.436 40 V N 3.517 123.255 119.914 -0.294 0.000 2.733 40 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 40 V C -0.366 175.647 176.094 -0.135 0.000 1.084 40 V CA -0.604 61.542 62.300 -0.257 0.000 0.905 40 V CB 2.044 33.476 31.823 -0.651 0.000 1.010 40 V HN 1.097 nan 8.190 nan 0.000 0.424 41 C N 1.399 120.636 119.300 -0.104 0.000 2.547 41 C HA 1.015 5.474 4.460 -0.000 0.000 0.313 41 C C 0.371 174.962 174.990 -0.664 0.000 1.191 41 C CA -0.618 58.230 59.018 -0.283 0.000 1.474 41 C CB 0.756 28.595 27.740 0.164 0.000 2.081 41 C HN 1.203 nan 8.230 nan 0.000 0.476 42 G N 0.838 109.094 108.800 -0.907 0.000 2.513 42 G HA2 0.936 4.896 3.960 -0.000 0.000 0.317 42 G HA3 0.936 4.896 3.960 -0.000 0.000 0.317 42 G C -0.747 173.635 174.900 -0.863 0.000 1.277 42 G CA -0.066 44.615 45.100 -0.697 0.000 0.955 42 G HN 1.695 nan 8.290 nan 0.000 0.484 43 A N 2.761 125.295 122.820 -0.476 0.000 2.567 43 A HA 0.993 5.313 4.320 -0.000 0.000 0.289 43 A C -2.946 174.667 177.584 0.049 0.000 1.177 43 A CA -1.403 50.572 52.037 -0.103 0.000 0.694 43 A CB 0.796 19.956 19.000 0.267 0.000 1.292 43 A HN 0.546 nan 8.150 nan 0.000 0.425 44 P HA -0.089 nan 4.420 nan 0.000 0.269 44 P C 0.919 178.239 177.300 0.032 0.000 1.153 44 P CA 1.155 64.305 63.100 0.082 0.000 0.754 44 P CB 0.297 32.045 31.700 0.080 0.000 0.758 45 S N 3.278 118.965 115.700 -0.023 0.000 2.374 45 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 45 S C 1.698 176.278 174.600 -0.034 0.000 1.037 45 S CA 1.743 59.929 58.200 -0.023 0.000 1.024 45 S CB -0.955 62.225 63.200 -0.033 0.000 0.861 45 S HN 0.740 nan 8.310 nan 0.000 0.456 46 I N -2.373 118.115 120.570 -0.137 0.000 3.444 46 I HA 0.083 4.252 4.170 -0.000 0.000 0.287 46 I C 1.062 177.082 176.117 -0.162 0.000 1.302 46 I CA 1.043 62.224 61.300 -0.199 0.000 1.368 46 I CB -0.398 37.391 38.000 -0.351 0.000 1.048 46 I HN 0.225 nan 8.210 nan 0.000 0.487 47 Y N -0.085 120.277 120.300 0.103 0.000 2.467 47 Y HA 0.304 4.854 4.550 -0.000 0.000 0.259 47 Y C 2.193 178.226 175.900 0.222 0.000 1.084 47 Y CA -0.470 57.746 58.100 0.193 0.000 1.275 47 Y CB 0.442 39.036 38.460 0.224 0.000 1.208 47 Y HN 0.032 nan 8.280 nan 0.000 0.511 48 L N 0.450 121.827 121.223 0.255 0.000 2.137 48 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 48 L C 1.941 178.892 176.870 0.136 0.000 1.085 48 L CA 1.789 56.712 54.840 0.139 0.000 0.760 48 L CB -0.251 41.847 42.059 0.065 0.000 0.893 48 L HN 0.301 nan 8.230 nan 0.000 0.434 49 D N -0.315 120.184 120.400 0.166 0.000 2.110 49 D HA -0.230 4.410 4.640 -0.000 0.000 0.202 49 D C 2.052 178.459 176.300 0.178 0.000 0.975 49 D CA 0.958 55.042 54.000 0.140 0.000 0.839 49 D CB -0.131 40.745 40.800 0.128 0.000 0.996 49 D HN 0.247 nan 8.370 nan 0.000 0.464 50 F N 1.244 121.265 119.950 0.118 0.000 2.065 50 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 50 F C 2.144 177.997 175.800 0.088 0.000 1.112 50 F CA 2.330 60.396 58.000 0.109 0.000 1.212 50 F CB -0.555 38.540 39.000 0.158 0.000 0.975 50 F HN 0.034 nan 8.300 nan 0.000 0.476 51 A N 0.830 123.630 122.820 -0.034 0.000 1.870 51 A HA -0.375 3.945 4.320 -0.000 0.000 0.219 51 A C 2.158 179.669 177.584 -0.121 0.000 1.224 51 A CA 2.622 54.594 52.037 -0.109 0.000 0.650 51 A CB -1.218 17.842 19.000 0.099 0.000 0.836 51 A HN 0.499 nan 8.150 nan 0.000 0.454 52 R N -0.431 120.050 120.500 -0.031 0.000 2.080 52 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 52 R C 2.421 178.691 176.300 -0.051 0.000 1.137 52 R CA 2.273 58.358 56.100 -0.023 0.000 0.943 52 R CB -0.913 29.393 30.300 0.010 0.000 0.846 52 R HN 0.752 nan 8.270 nan 0.000 0.431 53 Q N -0.333 119.440 119.800 -0.046 0.000 2.082 53 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 53 Q C 1.913 177.855 176.000 -0.095 0.000 1.002 53 Q CA 2.444 58.222 55.803 -0.043 0.000 0.868 53 Q CB -0.243 28.490 28.738 -0.008 0.000 0.931 53 Q HN 0.098 nan 8.270 nan 0.000 0.414 54 K N 0.754 121.035 120.400 -0.198 0.000 1.975 54 K HA -0.039 4.281 4.320 -0.000 0.000 0.210 54 K C 0.142 176.623 176.600 -0.199 0.000 1.041 54 K CA 0.651 56.783 56.287 -0.258 0.000 0.942 54 K CB -0.708 31.488 32.500 -0.507 0.000 0.729 54 K HN 0.054 nan 8.250 nan 0.000 0.439 55 L N 3.015 124.128 121.223 -0.184 0.000 2.628 55 L HA -0.096 4.244 4.340 -0.000 0.000 0.292 55 L C 0.543 177.374 176.870 -0.065 0.000 1.250 55 L CA 0.273 55.049 54.840 -0.107 0.000 0.892 55 L CB -0.192 41.843 42.059 -0.040 0.000 1.138 55 L HN 0.480 nan 8.230 nan 0.000 0.502 56 D N 3.049 123.418 120.400 -0.051 0.000 2.520 56 D HA -0.064 4.576 4.640 -0.000 0.000 0.243 56 D C 1.160 177.455 176.300 -0.007 0.000 1.160 56 D CA 0.513 54.496 54.000 -0.027 0.000 0.877 56 D CB 1.122 41.912 40.800 -0.016 0.000 1.150 56 D HN 0.716 nan 8.370 nan 0.000 0.494 57 A N 4.888 127.705 122.820 -0.006 0.000 2.096 57 A HA -0.278 4.042 4.320 -0.000 0.000 0.225 57 A C 1.977 179.572 177.584 0.018 0.000 1.192 57 A CA 1.961 54.001 52.037 0.005 0.000 0.679 57 A CB -0.306 18.697 19.000 0.005 0.000 0.821 57 A HN 0.567 nan 8.150 nan 0.000 0.484 58 K N -0.459 119.952 120.400 0.017 0.000 2.426 58 K HA 0.245 4.565 4.320 -0.000 0.000 0.193 58 K C 0.212 176.831 176.600 0.032 0.000 1.028 58 K CA 0.063 56.365 56.287 0.026 0.000 1.047 58 K CB -0.187 32.325 32.500 0.020 0.000 0.821 58 K HN 0.562 nan 8.250 nan 0.000 0.513 59 I N 1.479 122.068 120.570 0.031 0.000 2.371 59 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 59 I C 0.794 176.945 176.117 0.057 0.000 1.028 59 I CA -0.785 60.538 61.300 0.039 0.000 1.345 59 I CB 1.139 39.168 38.000 0.048 0.000 1.407 59 I HN 0.064 nan 8.210 nan 0.000 0.501 60 G N 5.544 114.379 108.800 0.059 0.000 2.491 60 G HA2 0.407 4.367 3.960 -0.000 0.000 0.242 60 G HA3 0.407 4.367 3.960 -0.000 0.000 0.242 60 G C -0.506 174.455 174.900 0.102 0.000 1.266 60 G CA -0.150 45.028 45.100 0.129 0.000 0.844 60 G HN 0.403 nan 8.290 nan 0.000 0.571 61 V N 0.814 120.852 119.914 0.207 0.000 2.760 61 V HA 0.777 4.897 4.120 -0.000 0.000 0.309 61 V C 0.190 176.397 176.094 0.190 0.000 1.077 61 V CA -0.398 61.966 62.300 0.108 0.000 0.910 61 V CB 1.520 33.369 31.823 0.043 0.000 1.008 61 V HN 1.247 nan 8.190 nan 0.000 0.424 62 A N 3.200 126.059 122.820 0.064 0.000 2.479 62 A HA 1.013 5.333 4.320 -0.000 0.000 0.296 62 A C -0.466 177.106 177.584 -0.021 0.000 1.121 62 A CA -0.351 51.745 52.037 0.098 0.000 0.743 62 A CB 1.906 20.980 19.000 0.122 0.000 1.323 62 A HN 1.452 nan 8.150 nan 0.000 0.415 63 A N 0.126 122.955 122.820 0.016 0.000 2.276 63 A HA 0.557 4.877 4.320 -0.000 0.000 0.316 63 A C 0.083 177.659 177.584 -0.013 0.000 1.229 63 A CA -0.538 51.491 52.037 -0.014 0.000 0.851 63 A CB 0.279 19.281 19.000 0.003 0.000 1.165 63 A HN 0.798 nan 8.150 nan 0.000 0.513 64 Q N 1.267 121.042 119.800 -0.042 0.000 2.387 64 Q HA 0.127 4.467 4.340 -0.000 0.000 0.211 64 Q C -0.184 175.816 176.000 0.000 0.000 0.952 64 Q CA 0.233 56.016 55.803 -0.034 0.000 0.957 64 Q CB -0.113 28.581 28.738 -0.073 0.000 1.002 64 Q HN 0.611 nan 8.270 nan 0.000 0.502 65 N N -0.591 118.114 118.700 0.008 0.000 4.409 65 N HA 0.186 4.926 4.740 -0.000 0.000 0.208 65 N C -2.042 173.477 175.510 0.015 0.000 1.233 65 N CA -0.510 52.550 53.050 0.016 0.000 0.881 65 N CB 0.951 39.446 38.487 0.014 0.000 1.507 65 N HN 0.163 nan 8.380 nan 0.000 0.511 66 C N -0.359 118.953 119.300 0.020 0.000 3.307 66 C HA 0.628 5.087 4.460 -0.000 0.000 0.333 66 C C -1.178 173.835 174.990 0.038 0.000 1.291 66 C CA -1.206 57.830 59.018 0.030 0.000 1.273 66 C CB 0.275 28.019 27.740 0.007 0.000 1.580 66 C HN 0.677 nan 8.230 nan 0.000 0.481 67 Y N 2.270 122.536 120.300 -0.058 0.000 2.352 67 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 67 Y C 1.587 177.418 175.900 -0.115 0.000 1.166 67 Y CA -0.389 57.635 58.100 -0.127 0.000 1.182 67 Y CB 1.248 39.573 38.460 -0.224 0.000 1.216 67 Y HN 0.899 nan 8.280 nan 0.000 0.474 68 K N 3.242 123.030 120.400 -1.019 0.000 2.687 68 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 68 K C -0.799 175.486 176.600 -0.526 0.000 1.018 68 K CA 0.663 56.571 56.287 -0.632 0.000 1.035 68 K CB -0.995 31.049 32.500 -0.759 0.000 0.834 68 K HN 0.326 nan 8.250 nan 0.000 0.496 69 V N -3.998 115.745 119.914 -0.284 0.000 2.971 69 V HA 0.408 4.528 4.120 -0.000 0.000 0.309 69 V C -2.567 173.566 176.094 0.066 0.000 1.130 69 V CA -2.194 59.976 62.300 -0.216 0.000 0.964 69 V CB 2.175 33.889 31.823 -0.181 0.000 1.029 69 V HN -0.120 nan 8.190 nan 0.000 0.427 70 P HA 0.109 nan 4.420 nan 0.000 0.200 70 P C -0.240 177.130 177.300 0.118 0.000 1.198 70 P CA 0.798 64.014 63.100 0.193 0.000 0.892 70 P CB 0.119 31.933 31.700 0.189 0.000 0.724 71 K N 0.376 120.836 120.400 0.100 0.000 2.262 71 K HA 0.643 4.963 4.320 -0.000 0.000 0.282 71 K C -0.142 176.542 176.600 0.140 0.000 1.066 71 K CA -0.550 55.796 56.287 0.098 0.000 0.901 71 K CB 0.627 33.169 32.500 0.069 0.000 1.089 71 K HN 0.294 nan 8.250 nan 0.000 0.476 72 G N 1.203 110.119 108.800 0.192 0.000 2.559 72 G HA2 0.486 4.445 3.960 -0.000 0.000 0.291 72 G HA3 0.486 4.445 3.960 -0.000 0.000 0.291 72 G C -1.618 173.423 174.900 0.235 0.000 1.424 72 G CA -0.782 44.503 45.100 0.310 0.000 0.786 72 G HN 0.610 nan 8.290 nan 0.000 0.485 73 A N 0.172 122.985 122.820 -0.012 0.000 3.004 73 A HA 0.683 5.002 4.320 -0.000 0.000 0.286 73 A C -0.908 176.117 177.584 -0.931 0.000 1.632 73 A CA -0.302 51.526 52.037 -0.347 0.000 1.339 73 A CB -1.038 17.747 19.000 -0.358 0.000 1.136 73 A HN 0.609 nan 8.150 nan 0.000 0.577 74 F N 0.880 120.716 119.950 -0.191 0.000 2.646 74 F HA 0.163 4.690 4.527 -0.000 0.000 0.336 74 F C 0.708 176.387 175.800 -0.203 0.000 1.437 74 F CA -0.484 57.337 58.000 -0.300 0.000 1.142 74 F CB 0.758 39.411 39.000 -0.579 0.000 1.530 74 F HN 0.253 nan 8.300 nan 0.000 0.591 75 T N 1.298 115.794 114.554 -0.098 0.000 2.591 75 T HA 0.212 4.562 4.350 -0.000 0.000 0.245 75 T C 1.229 175.901 174.700 -0.047 0.000 1.031 75 T CA 1.847 63.907 62.100 -0.066 0.000 1.187 75 T CB 0.063 68.883 68.868 -0.081 0.000 1.014 75 T HN 1.024 nan 8.240 nan 0.000 0.488 76 G N 2.889 111.670 108.800 -0.033 0.000 2.217 76 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.246 76 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.246 76 G C 0.023 174.910 174.900 -0.023 0.000 0.990 76 G CA -0.272 44.806 45.100 -0.036 0.000 0.627 76 G HN 0.632 nan 8.290 nan 0.000 0.522 77 E N 0.444 120.644 120.200 -0.000 0.000 2.331 77 E HA 0.586 4.936 4.350 -0.000 0.000 0.272 77 E C 0.197 176.822 176.600 0.042 0.000 1.036 77 E CA -0.516 55.903 56.400 0.031 0.000 0.864 77 E CB 1.003 30.715 29.700 0.020 0.000 1.035 77 E HN 0.200 nan 8.360 nan 0.000 0.408 78 I N 1.138 121.737 120.570 0.048 0.000 2.607 78 I HA 0.221 4.391 4.170 -0.000 0.000 0.305 78 I C 0.499 176.652 176.117 0.059 0.000 0.995 78 I CA -0.712 60.611 61.300 0.038 0.000 1.148 78 I CB 1.525 39.535 38.000 0.017 0.000 1.323 78 I HN 0.392 nan 8.210 nan 0.000 0.461 79 S N 5.768 121.497 115.700 0.048 0.000 2.532 79 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 79 S C -2.180 172.425 174.600 0.009 0.000 1.083 79 S CA -1.406 56.828 58.200 0.056 0.000 1.025 79 S CB 1.962 65.212 63.200 0.084 0.000 1.056 79 S HN 0.329 nan 8.310 nan 0.000 0.494 80 P HA -0.162 nan 4.420 nan 0.000 0.216 80 P C 1.606 178.845 177.300 -0.102 0.000 1.157 80 P CA 2.438 65.470 63.100 -0.113 0.000 0.880 80 P CB -0.336 31.177 31.700 -0.312 0.000 0.791 81 A N -0.144 122.623 122.820 -0.087 0.000 1.849 81 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 81 A C 2.301 179.869 177.584 -0.026 0.000 1.202 81 A CA 2.924 54.930 52.037 -0.051 0.000 0.629 81 A CB -1.642 17.360 19.000 0.004 0.000 0.834 81 A HN 0.101 nan 8.150 nan 0.000 0.447 82 M N -1.166 118.432 119.600 -0.004 0.000 2.110 82 M HA -0.228 4.252 4.480 -0.000 0.000 0.257 82 M C 2.168 178.463 176.300 -0.008 0.000 1.071 82 M CA 1.942 57.242 55.300 0.001 0.000 1.096 82 M CB -1.022 31.585 32.600 0.012 0.000 1.300 82 M HN 0.354 nan 8.290 nan 0.000 0.411 83 I N 0.528 121.089 120.570 -0.014 0.000 2.132 83 I HA -0.405 3.765 4.170 -0.000 0.000 0.238 83 I C 2.563 178.666 176.117 -0.025 0.000 1.012 83 I CA 1.971 63.260 61.300 -0.018 0.000 1.288 83 I CB -0.662 37.323 38.000 -0.026 0.000 0.997 83 I HN 0.263 nan 8.210 nan 0.000 0.402 84 K N -0.317 120.057 120.400 -0.043 0.000 2.002 84 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 84 K C 2.012 178.594 176.600 -0.029 0.000 1.048 84 K CA 1.803 58.061 56.287 -0.048 0.000 0.930 84 K CB -0.593 31.869 32.500 -0.063 0.000 0.714 84 K HN 0.447 nan 8.250 nan 0.000 0.438 85 D N 1.463 121.850 120.400 -0.022 0.000 2.157 85 D HA -0.227 4.412 4.640 -0.000 0.000 0.191 85 D C 1.772 178.069 176.300 -0.004 0.000 1.004 85 D CA 1.372 55.365 54.000 -0.011 0.000 0.854 85 D CB -0.026 40.772 40.800 -0.004 0.000 0.936 85 D HN 0.022 nan 8.370 nan 0.000 0.446 86 I N 0.056 120.626 120.570 -0.001 0.000 2.226 86 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 86 I C 2.203 178.322 176.117 0.004 0.000 1.100 86 I CA 1.943 63.248 61.300 0.008 0.000 1.374 86 I CB -1.106 36.903 38.000 0.014 0.000 1.057 86 I HN 0.498 nan 8.210 nan 0.000 0.413 87 G N -0.433 108.365 108.800 -0.005 0.000 2.234 87 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.153 87 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.153 87 G C 0.468 175.362 174.900 -0.010 0.000 1.013 87 G CA -0.026 45.068 45.100 -0.009 0.000 0.712 87 G HN 0.636 nan 8.290 nan 0.000 0.491 88 A N 0.015 122.831 122.820 -0.007 0.000 2.425 88 A HA 0.806 5.126 4.320 -0.000 0.000 0.242 88 A C 1.357 178.922 177.584 -0.032 0.000 1.077 88 A CA 1.110 53.149 52.037 0.003 0.000 0.781 88 A CB 0.883 19.890 19.000 0.011 0.000 1.020 88 A HN 1.741 nan 8.150 nan 0.000 0.494 89 A N 0.572 123.372 122.820 -0.034 0.000 2.242 89 A HA 0.360 4.680 4.320 -0.000 0.000 0.205 89 A C -0.052 177.345 177.584 -0.311 0.000 1.353 89 A CA -0.235 51.691 52.037 -0.185 0.000 1.005 89 A CB 0.151 19.001 19.000 -0.249 0.000 1.127 89 A HN 0.770 nan 8.150 nan 0.000 0.498 90 W N -0.340 120.956 121.300 -0.005 0.000 2.429 90 W HA 0.571 5.231 4.660 -0.000 0.000 0.314 90 W C -0.317 176.193 176.519 -0.015 0.000 1.062 90 W CA -0.630 56.721 57.345 0.009 0.000 1.211 90 W CB 1.697 31.183 29.460 0.044 0.000 1.305 90 W HN 0.022 nan 8.180 nan 0.000 0.476 91 V N 6.132 126.197 119.914 0.252 0.000 2.769 91 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 91 V C -0.653 175.525 176.094 0.141 0.000 1.061 91 V CA -1.088 61.290 62.300 0.131 0.000 0.931 91 V CB 1.596 33.440 31.823 0.034 0.000 1.010 91 V HN 0.394 nan 8.190 nan 0.000 0.433 92 I N 7.053 127.678 120.570 0.092 0.000 2.339 92 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 92 I C -0.773 175.385 176.117 0.069 0.000 0.994 92 I CA -0.457 60.897 61.300 0.090 0.000 1.191 92 I CB 1.407 39.454 38.000 0.078 0.000 1.343 92 I HN 0.364 nan 8.210 nan 0.000 0.458 93 L N 4.847 126.109 121.223 0.065 0.000 2.386 93 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 93 L C 0.881 177.782 176.870 0.053 0.000 0.993 93 L CA -0.604 54.263 54.840 0.045 0.000 0.819 93 L CB 1.943 44.007 42.059 0.009 0.000 1.294 93 L HN 0.908 nan 8.230 nan 0.000 0.414 94 G N 0.559 109.396 108.800 0.061 0.000 2.198 94 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 94 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 94 G C 0.383 175.329 174.900 0.077 0.000 1.025 94 G CA 0.096 45.230 45.100 0.058 0.000 0.769 94 G HN 0.791 nan 8.290 nan 0.000 0.507 95 H N 0.841 119.926 119.070 0.024 0.000 2.983 95 H HA 0.180 4.736 4.556 -0.000 0.000 0.361 95 H C 2.163 177.499 175.328 0.014 0.000 1.145 95 H CA 1.287 57.343 56.048 0.013 0.000 1.404 95 H CB 0.876 30.654 29.762 0.027 0.000 1.356 95 H HN 0.448 nan 8.280 nan 0.000 0.612 96 S N 2.893 118.498 115.700 -0.159 0.000 2.353 96 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 96 S C 1.692 176.373 174.600 0.134 0.000 1.035 96 S CA 1.656 59.835 58.200 -0.036 0.000 1.025 96 S CB -0.346 62.759 63.200 -0.159 0.000 0.902 96 S HN 0.786 nan 8.310 nan 0.000 0.440 97 E N 1.327 121.718 120.200 0.318 0.000 2.049 97 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 97 E C 2.627 179.269 176.600 0.070 0.000 1.007 97 E CA 1.547 58.020 56.400 0.121 0.000 0.809 97 E CB -0.177 29.562 29.700 0.065 0.000 0.749 97 E HN 0.432 nan 8.360 nan 0.000 0.450 98 R N 0.513 121.151 120.500 0.230 0.000 2.171 98 R HA -0.198 4.142 4.340 -0.000 0.000 0.226 98 R C 2.380 178.809 176.300 0.215 0.000 1.113 98 R CA 1.542 57.852 56.100 0.349 0.000 0.887 98 R CB -0.936 29.548 30.300 0.308 0.000 0.830 98 R HN 0.199 nan 8.270 nan 0.000 0.432 99 R N -0.566 120.031 120.500 0.163 0.000 2.190 99 R HA -0.265 4.074 4.340 -0.000 0.000 0.255 99 R C 2.276 178.620 176.300 0.074 0.000 1.143 99 R CA 2.396 58.557 56.100 0.101 0.000 0.965 99 R CB -0.464 29.875 30.300 0.065 0.000 0.889 99 R HN 0.530 nan 8.270 nan 0.000 0.448 100 H N -1.499 117.554 119.070 -0.028 0.000 2.553 100 H HA 0.093 4.649 4.556 -0.000 0.000 0.276 100 H C 1.434 176.686 175.328 -0.127 0.000 0.979 100 H CA 0.612 56.624 56.048 -0.060 0.000 1.268 100 H CB 0.626 30.352 29.762 -0.060 0.000 1.450 100 H HN 0.053 nan 8.280 nan 0.000 0.527 101 V N 0.248 120.123 119.914 -0.065 0.000 3.621 101 V HA 0.227 4.346 4.120 -0.000 0.000 0.285 101 V C -0.559 175.223 176.094 -0.519 0.000 1.346 101 V CA 0.043 62.177 62.300 -0.277 0.000 1.104 101 V CB -0.430 31.158 31.823 -0.392 0.000 0.913 101 V HN 0.179 nan 8.190 nan 0.000 0.432 102 F N 0.166 120.141 119.950 0.042 0.000 3.064 102 F HA 0.837 5.363 4.527 -0.000 0.000 0.322 102 F C 1.071 176.870 175.800 -0.002 0.000 1.463 102 F CA -0.855 57.160 58.000 0.024 0.000 1.044 102 F CB 0.369 39.391 39.000 0.037 0.000 1.743 102 F HN -0.185 nan 8.300 nan 0.000 0.423 103 G N 0.638 109.577 108.800 0.231 0.000 3.582 103 G HA2 0.450 4.410 3.960 -0.000 0.000 0.302 103 G HA3 0.450 4.410 3.960 -0.000 0.000 0.302 103 G C -1.413 173.545 174.900 0.097 0.000 1.418 103 G CA -0.366 44.794 45.100 0.100 0.000 0.718 103 G HN 0.298 nan 8.290 nan 0.000 0.479 104 E N 0.787 121.046 120.200 0.098 0.000 2.179 104 E HA 0.649 4.999 4.350 -0.000 0.000 0.275 104 E C -0.130 176.495 176.600 0.041 0.000 0.945 104 E CA -0.661 55.784 56.400 0.075 0.000 0.792 104 E CB 2.167 31.923 29.700 0.093 0.000 1.125 104 E HN 0.475 nan 8.360 nan 0.000 0.397 105 S N 1.390 117.104 115.700 0.024 0.000 2.671 105 S HA 0.287 4.757 4.470 -0.000 0.000 0.299 105 S C 0.422 175.021 174.600 -0.003 0.000 1.116 105 S CA -0.834 57.372 58.200 0.008 0.000 0.912 105 S CB 1.520 64.725 63.200 0.008 0.000 1.130 105 S HN 0.379 nan 8.310 nan 0.000 0.501 106 D N 1.721 122.117 120.400 -0.007 0.000 2.242 106 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 106 D C 2.028 178.322 176.300 -0.011 0.000 1.005 106 D CA 2.236 56.229 54.000 -0.011 0.000 0.856 106 D CB -0.804 39.988 40.800 -0.013 0.000 1.001 106 D HN 0.930 nan 8.370 nan 0.000 0.452 107 E N 1.040 121.236 120.200 -0.007 0.000 2.113 107 E HA -0.278 4.072 4.350 -0.000 0.000 0.210 107 E C 2.345 178.926 176.600 -0.030 0.000 1.040 107 E CA 1.411 57.804 56.400 -0.011 0.000 0.847 107 E CB -0.762 28.935 29.700 -0.005 0.000 0.755 107 E HN 0.241 nan 8.360 nan 0.000 0.459 108 L N 0.873 122.075 121.223 -0.034 0.000 1.951 108 L HA -0.241 4.099 4.340 -0.000 0.000 0.222 108 L C 2.567 179.392 176.870 -0.076 0.000 1.078 108 L CA 2.010 56.812 54.840 -0.063 0.000 0.778 108 L CB -0.732 41.304 42.059 -0.038 0.000 0.893 108 L HN 0.227 nan 8.230 nan 0.000 0.436 109 I N 0.430 120.973 120.570 -0.046 0.000 2.113 109 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 109 I C 2.547 178.637 176.117 -0.046 0.000 1.057 109 I CA 1.798 63.075 61.300 -0.039 0.000 1.314 109 I CB -1.891 36.098 38.000 -0.018 0.000 1.022 109 I HN 0.448 nan 8.210 nan 0.000 0.408 110 G N -0.769 108.010 108.800 -0.036 0.000 2.511 110 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 110 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 110 G C 1.525 176.395 174.900 -0.049 0.000 1.218 110 G CA 0.891 45.972 45.100 -0.032 0.000 0.788 110 G HN 0.468 nan 8.290 nan 0.000 0.560 111 Q N 0.190 119.952 119.800 -0.062 0.000 2.118 111 Q HA -0.201 4.139 4.340 -0.000 0.000 0.211 111 Q C 2.673 178.621 176.000 -0.088 0.000 0.998 111 Q CA 1.884 57.637 55.803 -0.083 0.000 0.872 111 Q CB -0.202 28.465 28.738 -0.119 0.000 0.925 111 Q HN 0.455 nan 8.270 nan 0.000 0.414 112 K N 0.003 120.338 120.400 -0.109 0.000 1.978 112 K HA -0.168 4.152 4.320 -0.000 0.000 0.214 112 K C 2.189 178.763 176.600 -0.043 0.000 1.049 112 K CA 1.772 58.004 56.287 -0.092 0.000 0.939 112 K CB -0.542 31.890 32.500 -0.113 0.000 0.721 112 K HN 0.067 nan 8.250 nan 0.000 0.441 113 V N 1.792 121.670 119.914 -0.059 0.000 2.277 113 V HA -0.348 3.772 4.120 -0.000 0.000 0.253 113 V C 2.492 178.538 176.094 -0.079 0.000 1.067 113 V CA 2.177 64.433 62.300 -0.073 0.000 1.047 113 V CB -1.042 30.734 31.823 -0.079 0.000 0.649 113 V HN 0.434 nan 8.190 nan 0.000 0.447 114 A N -0.759 122.028 122.820 -0.056 0.000 1.841 114 A HA -0.331 3.989 4.320 -0.000 0.000 0.216 114 A C 2.220 179.804 177.584 0.000 0.000 1.199 114 A CA 2.278 54.291 52.037 -0.041 0.000 0.621 114 A CB -1.189 17.793 19.000 -0.029 0.000 0.835 114 A HN 0.734 nan 8.150 nan 0.000 0.445 115 H N -0.473 118.537 119.070 -0.100 0.000 2.357 115 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 115 H C 2.307 177.580 175.328 -0.092 0.000 1.108 115 H CA 1.426 57.417 56.048 -0.095 0.000 1.273 115 H CB -0.050 29.643 29.762 -0.115 0.000 1.367 115 H HN 0.472 nan 8.280 nan 0.000 0.498 116 A N 1.305 124.046 122.820 -0.132 0.000 1.858 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 116 A C 2.681 180.152 177.584 -0.190 0.000 1.190 116 A CA 1.447 53.354 52.037 -0.216 0.000 0.617 116 A CB -0.907 18.010 19.000 -0.137 0.000 0.827 116 A HN 0.434 nan 8.150 nan 0.000 0.443 117 L N -0.713 120.422 121.223 -0.147 0.000 2.013 117 L HA -0.285 4.054 4.340 -0.000 0.000 0.212 117 L C 3.123 179.916 176.870 -0.128 0.000 1.073 117 L CA 1.324 56.076 54.840 -0.148 0.000 0.753 117 L CB -1.022 40.950 42.059 -0.145 0.000 0.890 117 L HN 0.484 nan 8.230 nan 0.000 0.432 118 A N 0.253 123.013 122.820 -0.100 0.000 1.852 118 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 118 A C 1.815 179.337 177.584 -0.104 0.000 1.215 118 A CA 1.765 53.761 52.037 -0.068 0.000 0.641 118 A CB -0.672 18.331 19.000 0.006 0.000 0.838 118 A HN 0.408 nan 8.150 nan 0.000 0.450 119 E N 0.020 120.113 120.200 -0.177 0.000 2.453 119 E HA 0.109 4.459 4.350 -0.000 0.000 0.207 119 E C 1.146 177.653 176.600 -0.154 0.000 1.212 119 E CA 0.655 56.942 56.400 -0.188 0.000 0.959 119 E CB -1.610 27.898 29.700 -0.319 0.000 0.957 119 E HN 0.923 nan 8.360 nan 0.000 0.540 120 G N 0.838 109.556 108.800 -0.137 0.000 2.283 120 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 120 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 120 G C -0.013 174.784 174.900 -0.171 0.000 1.029 120 G CA 0.579 45.598 45.100 -0.134 0.000 0.840 120 G HN 0.295 nan 8.290 nan 0.000 0.505 121 L N 0.020 121.126 121.223 -0.195 0.000 2.352 121 L HA 0.803 5.142 4.340 -0.000 0.000 0.269 121 L C 1.034 177.737 176.870 -0.278 0.000 1.034 121 L CA 0.097 54.799 54.840 -0.231 0.000 0.806 121 L CB 1.525 43.466 42.059 -0.196 0.000 1.244 121 L HN 0.217 nan 8.230 nan 0.000 0.447 122 G N 2.173 110.725 108.800 -0.414 0.000 2.333 122 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 122 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 122 G C -0.967 173.815 174.900 -0.197 0.000 1.150 122 G CA -0.299 44.476 45.100 -0.542 0.000 0.895 122 G HN 0.401 nan 8.290 nan 0.000 0.444 123 V N 4.331 124.188 119.914 -0.095 0.000 2.465 123 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 123 V C 0.266 176.443 176.094 0.138 0.000 1.045 123 V CA -0.433 61.872 62.300 0.009 0.000 0.938 123 V CB 1.472 33.244 31.823 -0.085 0.000 0.986 123 V HN 0.588 nan 8.190 nan 0.000 0.467 124 I N 4.555 125.229 120.570 0.174 0.000 2.390 124 I HA 0.585 4.755 4.170 -0.000 0.000 0.283 124 I C 0.199 176.363 176.117 0.079 0.000 1.016 124 I CA -0.328 61.063 61.300 0.152 0.000 1.151 124 I CB 1.462 39.575 38.000 0.188 0.000 1.293 124 I HN 0.685 nan 8.210 nan 0.000 0.458 125 A N 6.055 128.904 122.820 0.047 0.000 2.318 125 A HA 0.549 4.869 4.320 -0.000 0.000 0.324 125 A C -0.631 176.965 177.584 0.019 0.000 1.170 125 A CA -0.364 51.690 52.037 0.029 0.000 0.810 125 A CB 0.849 19.858 19.000 0.015 0.000 1.198 125 A HN 0.743 nan 8.150 nan 0.000 0.484 126 C N 3.014 122.314 119.300 0.001 0.000 2.415 126 C HA 0.570 5.030 4.460 -0.000 0.000 0.369 126 C C 0.173 175.117 174.990 -0.076 0.000 1.279 126 C CA -0.298 58.684 59.018 -0.060 0.000 1.886 126 C CB -1.028 26.643 27.740 -0.115 0.000 2.468 126 C HN 0.682 nan 8.230 nan 0.000 0.553 127 I N 1.879 122.388 120.570 -0.100 0.000 2.404 127 I HA 0.890 5.060 4.170 -0.000 0.000 0.293 127 I C 0.120 176.107 176.117 -0.217 0.000 0.992 127 I CA -0.719 60.513 61.300 -0.112 0.000 1.149 127 I CB 1.100 39.062 38.000 -0.063 0.000 1.315 127 I HN 0.643 nan 8.210 nan 0.000 0.446 128 G N 3.949 112.628 108.800 -0.202 0.000 2.620 128 G HA2 0.595 4.555 3.960 -0.000 0.000 0.301 128 G HA3 0.595 4.555 3.960 -0.000 0.000 0.301 128 G C -1.848 172.942 174.900 -0.185 0.000 1.347 128 G CA -0.596 44.344 45.100 -0.266 0.000 0.971 128 G HN 0.801 nan 8.290 nan 0.000 0.488 129 E N 1.193 121.279 120.200 -0.189 0.000 2.218 129 E HA 0.351 4.701 4.350 -0.000 0.000 0.263 129 E C -0.573 176.078 176.600 0.085 0.000 0.879 129 E CA -0.518 55.863 56.400 -0.032 0.000 0.762 129 E CB 1.288 31.020 29.700 0.053 0.000 1.166 129 E HN 0.514 nan 8.360 nan 0.000 0.415 130 K N 3.092 123.534 120.400 0.070 0.000 2.168 130 K HA 0.246 4.566 4.320 -0.000 0.000 0.239 130 K C 1.054 177.739 176.600 0.142 0.000 0.999 130 K CA -0.881 55.472 56.287 0.112 0.000 0.900 130 K CB 1.244 33.779 32.500 0.058 0.000 1.111 130 K HN 0.255 nan 8.250 nan 0.000 0.452 131 L N 1.873 123.205 121.223 0.181 0.000 1.987 131 L HA -0.334 4.006 4.340 -0.000 0.000 0.230 131 L C 2.119 179.032 176.870 0.072 0.000 1.089 131 L CA 2.276 57.217 54.840 0.168 0.000 0.802 131 L CB -0.650 41.495 42.059 0.144 0.000 0.905 131 L HN 0.974 nan 8.230 nan 0.000 0.441 132 D N -0.925 119.507 120.400 0.052 0.000 2.137 132 D HA -0.277 4.363 4.640 -0.000 0.000 0.189 132 D C 1.826 178.128 176.300 0.004 0.000 0.998 132 D CA 2.324 56.340 54.000 0.027 0.000 0.839 132 D CB -0.098 40.719 40.800 0.028 0.000 0.962 132 D HN 0.647 nan 8.370 nan 0.000 0.446 133 E N 0.165 120.365 120.200 0.000 0.000 2.021 133 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 133 E C 2.388 178.953 176.600 -0.057 0.000 1.015 133 E CA 1.518 57.903 56.400 -0.025 0.000 0.824 133 E CB -0.295 29.389 29.700 -0.028 0.000 0.762 133 E HN 0.253 nan 8.360 nan 0.000 0.454 134 R N 1.276 121.730 120.500 -0.076 0.000 2.159 134 R HA -0.332 4.008 4.340 -0.000 0.000 0.249 134 R C 2.139 178.347 176.300 -0.153 0.000 1.136 134 R CA 2.304 58.297 56.100 -0.177 0.000 0.951 134 R CB -0.232 29.861 30.300 -0.344 0.000 0.876 134 R HN 0.161 nan 8.270 nan 0.000 0.440 135 E N -0.420 119.724 120.200 -0.093 0.000 2.007 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 135 E C 1.961 178.529 176.600 -0.052 0.000 1.020 135 E CA 1.957 58.319 56.400 -0.062 0.000 0.845 135 E CB -0.394 29.294 29.700 -0.019 0.000 0.779 135 E HN 0.503 nan 8.360 nan 0.000 0.466 136 A N -0.510 122.289 122.820 -0.035 0.000 1.940 136 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 136 A C 1.948 179.510 177.584 -0.036 0.000 1.190 136 A CA 2.334 54.355 52.037 -0.027 0.000 0.647 136 A CB -1.030 17.958 19.000 -0.019 0.000 0.821 136 A HN 0.740 nan 8.150 nan 0.000 0.457 137 G N -2.883 105.885 108.800 -0.053 0.000 2.141 137 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.164 137 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.164 137 G C 0.452 175.321 174.900 -0.051 0.000 1.009 137 G CA 0.339 45.404 45.100 -0.059 0.000 0.677 137 G HN 0.830 nan 8.290 nan 0.000 0.508 138 I N 0.701 121.239 120.570 -0.052 0.000 3.860 138 I HA 0.260 4.430 4.170 -0.000 0.000 0.319 138 I C 2.282 178.349 176.117 -0.084 0.000 1.279 138 I CA 1.626 62.898 61.300 -0.048 0.000 1.220 138 I CB -0.220 37.763 38.000 -0.030 0.000 1.027 138 I HN 0.119 nan 8.210 nan 0.000 0.428 139 T N 0.679 115.172 114.554 -0.102 0.000 2.592 139 T HA -0.310 4.040 4.350 -0.000 0.000 0.267 139 T C 1.696 176.263 174.700 -0.222 0.000 1.060 139 T CA 2.347 64.369 62.100 -0.131 0.000 1.167 139 T CB -0.110 68.674 68.868 -0.140 0.000 0.863 139 T HN 0.391 nan 8.240 nan 0.000 0.431 140 E N 0.781 120.828 120.200 -0.254 0.000 2.045 140 E HA -0.215 4.135 4.350 -0.000 0.000 0.212 140 E C 2.108 178.408 176.600 -0.500 0.000 1.039 140 E CA 1.886 58.001 56.400 -0.475 0.000 0.860 140 E CB -0.238 29.372 29.700 -0.150 0.000 0.776 140 E HN 0.456 nan 8.360 nan 0.000 0.467 141 K N 0.318 120.634 120.400 -0.139 0.000 2.013 141 K HA -0.289 4.031 4.320 -0.000 0.000 0.225 141 K C 2.168 178.697 176.600 -0.117 0.000 1.056 141 K CA 2.893 59.163 56.287 -0.028 0.000 0.971 141 K CB -0.759 31.743 32.500 0.003 0.000 0.731 141 K HN 0.209 nan 8.250 nan 0.000 0.450 142 V N -0.485 119.347 119.914 -0.138 0.000 2.220 142 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 142 V C 2.379 178.344 176.094 -0.216 0.000 1.056 142 V CA 2.224 64.440 62.300 -0.139 0.000 1.016 142 V CB -1.198 30.561 31.823 -0.105 0.000 0.639 142 V HN 0.257 nan 8.190 nan 0.000 0.446 143 V N 0.609 120.344 119.914 -0.299 0.000 2.220 143 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 143 V C 2.430 178.266 176.094 -0.429 0.000 1.056 143 V CA 2.987 65.081 62.300 -0.344 0.000 1.016 143 V CB -1.096 30.466 31.823 -0.434 0.000 0.639 143 V HN 0.568 nan 8.190 nan 0.000 0.446 144 F N -0.237 119.435 119.950 -0.463 0.000 2.065 144 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 144 F C 2.828 178.011 175.800 -1.028 0.000 1.112 144 F CA 1.897 59.266 58.000 -1.053 0.000 1.212 144 F CB -0.526 37.974 39.000 -0.834 0.000 0.975 144 F HN 0.164 nan 8.300 nan 0.000 0.476 145 Q N 0.287 119.897 119.800 -0.318 0.000 2.077 145 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 145 Q C 2.086 177.953 176.000 -0.222 0.000 0.989 145 Q CA 1.956 57.641 55.803 -0.197 0.000 0.853 145 Q CB -0.398 28.291 28.738 -0.082 0.000 0.907 145 Q HN 0.553 nan 8.270 nan 0.000 0.418 146 E N -0.214 119.856 120.200 -0.218 0.000 2.023 146 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 146 E C 2.127 178.625 176.600 -0.169 0.000 1.003 146 E CA 1.729 58.036 56.400 -0.155 0.000 0.809 146 E CB -0.070 29.547 29.700 -0.137 0.000 0.755 146 E HN 0.333 nan 8.360 nan 0.000 0.449 147 T N 1.408 115.780 114.554 -0.304 0.000 2.635 147 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 147 T C 1.845 176.461 174.700 -0.139 0.000 1.040 147 T CA 1.976 63.916 62.100 -0.266 0.000 1.156 147 T CB -0.306 68.293 68.868 -0.447 0.000 0.863 147 T HN 0.243 nan 8.240 nan 0.000 0.430 148 K N 1.558 121.693 120.400 -0.441 0.000 2.001 148 K HA -0.131 4.189 4.320 -0.000 0.000 0.214 148 K C 2.521 179.259 176.600 0.231 0.000 1.050 148 K CA 1.603 58.116 56.287 0.378 0.000 0.934 148 K CB -0.590 32.114 32.500 0.340 0.000 0.718 148 K HN 0.243 nan 8.250 nan 0.000 0.443 149 A N 1.826 124.695 122.820 0.082 0.000 1.870 149 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 149 A C 2.211 179.846 177.584 0.085 0.000 1.224 149 A CA 2.258 54.334 52.037 0.065 0.000 0.650 149 A CB -1.033 17.976 19.000 0.015 0.000 0.836 149 A HN 0.472 nan 8.150 nan 0.000 0.454 150 I N -0.597 120.016 120.570 0.072 0.000 2.109 150 I HA -0.444 3.725 4.170 -0.000 0.000 0.233 150 I C 2.982 179.172 176.117 0.122 0.000 1.005 150 I CA 1.804 63.150 61.300 0.078 0.000 1.294 150 I CB -0.820 37.246 38.000 0.109 0.000 1.005 150 I HN 0.472 nan 8.210 nan 0.000 0.392 151 A N 0.506 123.516 122.820 0.317 0.000 1.916 151 A HA -0.395 3.925 4.320 -0.000 0.000 0.224 151 A C 1.878 179.665 177.584 0.337 0.000 1.366 151 A CA 2.951 55.319 52.037 0.553 0.000 0.692 151 A CB -1.194 18.193 19.000 0.645 0.000 0.841 151 A HN 0.559 nan 8.150 nan 0.000 0.480 152 D N -0.450 120.094 120.400 0.240 0.000 2.097 152 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 152 D C 1.960 178.308 176.300 0.080 0.000 0.984 152 D CA 1.271 55.364 54.000 0.154 0.000 0.826 152 D CB -0.450 40.435 40.800 0.142 0.000 0.973 152 D HN 0.569 nan 8.370 nan 0.000 0.460 153 N N 0.561 119.291 118.700 0.050 0.000 2.043 153 N HA -0.094 4.646 4.740 -0.000 0.000 0.193 153 N C 0.915 176.398 175.510 -0.045 0.000 1.037 153 N CA 0.545 53.593 53.050 -0.004 0.000 0.851 153 N CB -0.280 38.194 38.487 -0.022 0.000 1.027 153 N HN 0.066 nan 8.380 nan 0.000 0.422 154 V N 1.089 120.943 119.914 -0.100 0.000 3.681 154 V HA -0.051 4.069 4.120 -0.000 0.000 0.298 154 V C 1.354 177.347 176.094 -0.167 0.000 1.097 154 V CA 0.772 62.911 62.300 -0.269 0.000 1.125 154 V CB 0.790 32.301 31.823 -0.520 0.000 1.140 154 V HN 0.366 nan 8.190 nan 0.000 0.476 155 K N -0.401 119.810 120.400 -0.316 0.000 1.680 155 K HA 0.061 4.381 4.320 -0.000 0.000 0.100 155 K C -0.065 176.496 176.600 -0.064 0.000 2.278 155 K CA 0.282 56.532 56.287 -0.061 0.000 1.089 155 K CB -0.568 31.933 32.500 0.002 0.000 2.511 155 K HN 0.636 nan 8.250 nan 0.000 0.393 156 D N 0.356 120.629 120.400 -0.212 0.000 2.557 156 D HA 0.225 4.865 4.640 -0.000 0.000 0.236 156 D C -0.063 176.137 176.300 -0.167 0.000 1.154 156 D CA -0.361 53.577 54.000 -0.104 0.000 0.985 156 D CB -0.180 40.568 40.800 -0.087 0.000 1.010 156 D HN 0.218 nan 8.370 nan 0.000 0.516 157 W N 1.354 122.655 121.300 0.003 0.000 2.662 157 W HA -0.134 4.526 4.660 -0.000 0.000 0.249 157 W C 2.305 178.827 176.519 0.005 0.000 1.251 157 W CA 0.558 57.908 57.345 0.009 0.000 1.277 157 W CB -0.083 29.387 29.460 0.017 0.000 1.140 157 W HN 0.347 nan 8.180 nan 0.000 0.645 158 S N -0.140 115.639 115.700 0.132 0.000 2.371 158 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 158 S C 1.313 175.935 174.600 0.036 0.000 1.036 158 S CA 0.500 58.755 58.200 0.090 0.000 0.965 158 S CB -0.290 62.942 63.200 0.054 0.000 0.845 158 S HN 0.179 nan 8.310 nan 0.000 0.475 159 K N 1.614 121.987 120.400 -0.046 0.000 3.041 159 K HA 0.421 4.741 4.320 -0.000 0.000 0.243 159 K C -1.306 175.214 176.600 -0.133 0.000 1.167 159 K CA -0.062 56.146 56.287 -0.132 0.000 1.235 159 K CB 0.435 32.813 32.500 -0.203 0.000 1.205 159 K HN 0.194 nan 8.250 nan 0.000 0.448 160 V N 1.262 121.140 119.914 -0.060 0.000 2.567 160 V HA 0.224 4.343 4.120 -0.000 0.000 0.298 160 V C -0.618 175.510 176.094 0.057 0.000 1.047 160 V CA -0.961 61.283 62.300 -0.094 0.000 0.880 160 V CB 2.049 33.627 31.823 -0.409 0.000 1.009 160 V HN -0.136 nan 8.190 nan 0.000 0.429 161 V N 6.133 126.070 119.914 0.039 0.000 2.448 161 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 161 V C -0.266 175.846 176.094 0.029 0.000 1.025 161 V CA -0.547 61.736 62.300 -0.029 0.000 0.859 161 V CB 1.972 33.618 31.823 -0.295 0.000 0.988 161 V HN 0.647 nan 8.190 nan 0.000 0.431 162 L N 4.334 125.598 121.223 0.069 0.000 2.296 162 L HA 0.800 5.140 4.340 -0.000 0.000 0.286 162 L C 0.262 177.166 176.870 0.057 0.000 1.023 162 L CA -0.400 54.496 54.840 0.094 0.000 0.812 162 L CB 1.675 43.823 42.059 0.149 0.000 1.223 162 L HN 0.775 nan 8.230 nan 0.000 0.421 163 A N 3.807 126.657 122.820 0.050 0.000 2.303 163 A HA 0.401 4.721 4.320 -0.000 0.000 0.320 163 A C -1.350 176.265 177.584 0.052 0.000 1.192 163 A CA -0.400 51.676 52.037 0.066 0.000 0.821 163 A CB 0.695 19.735 19.000 0.067 0.000 1.188 163 A HN 0.635 nan 8.150 nan 0.000 0.492 164 Y N 2.281 122.573 120.300 -0.013 0.000 2.383 164 Y HA 0.411 4.961 4.550 -0.000 0.000 0.344 164 Y C -0.014 175.912 175.900 0.042 0.000 0.986 164 Y CA 0.025 58.116 58.100 -0.015 0.000 1.175 164 Y CB 0.653 39.050 38.460 -0.106 0.000 1.152 164 Y HN 0.681 nan 8.280 nan 0.000 0.511 165 E N 8.920 128.655 120.200 -0.775 0.000 2.113 165 E HA 0.256 4.605 4.350 -0.000 0.000 0.273 165 E C -2.663 173.536 176.600 -0.668 0.000 0.924 165 E CA -2.350 53.692 56.400 -0.596 0.000 0.764 165 E CB 1.107 30.552 29.700 -0.424 0.000 1.104 165 E HN 0.443 nan 8.360 nan 0.000 0.406 166 P HA 0.055 nan 4.420 nan 0.000 0.283 166 P C 0.383 177.591 177.300 -0.153 0.000 1.412 166 P CA -0.151 63.010 63.100 0.100 0.000 0.912 166 P CB 1.102 33.008 31.700 0.345 0.000 1.132 167 V N 3.757 123.649 119.914 -0.037 0.000 2.500 167 V HA -0.079 4.041 4.120 -0.000 0.000 0.243 167 V C 2.024 178.050 176.094 -0.114 0.000 1.039 167 V CA 0.829 63.070 62.300 -0.100 0.000 1.053 167 V CB -1.302 30.496 31.823 -0.041 0.000 0.695 167 V HN 0.591 nan 8.190 nan 0.000 0.463 168 W N 1.727 123.005 121.300 -0.036 0.000 2.513 168 W HA -0.080 4.580 4.660 -0.000 0.000 0.268 168 W C 0.802 177.318 176.519 -0.005 0.000 1.195 168 W CA 0.775 58.111 57.345 -0.015 0.000 1.159 168 W CB -1.078 28.389 29.460 0.010 0.000 1.142 168 W HN 0.353 nan 8.180 nan 0.000 0.595 169 A N 1.071 123.546 122.820 -0.575 0.000 3.113 169 A HA 0.534 4.854 4.320 -0.000 0.000 0.307 169 A C -0.651 176.754 177.584 -0.298 0.000 1.025 169 A CA -0.434 51.259 52.037 -0.574 0.000 1.012 169 A CB -0.345 18.177 19.000 -0.797 0.000 1.085 169 A HN 0.269 nan 8.150 nan 0.000 0.519 170 I N 0.565 121.019 120.570 -0.194 0.000 2.468 170 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 170 I C 0.981 177.031 176.117 -0.111 0.000 1.039 170 I CA -0.356 60.856 61.300 -0.147 0.000 1.074 170 I CB 1.406 39.315 38.000 -0.151 0.000 1.228 170 I HN 0.579 nan 8.210 nan 0.000 0.436 171 G N 4.496 113.237 108.800 -0.099 0.000 2.359 171 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.278 171 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.278 171 G C 0.450 175.317 174.900 -0.054 0.000 0.872 171 G CA 1.103 46.159 45.100 -0.072 0.000 1.185 171 G HN 0.737 nan 8.290 nan 0.000 0.474 172 T N -1.196 113.327 114.554 -0.053 0.000 3.016 172 T HA 0.419 4.769 4.350 -0.000 0.000 0.271 172 T C 1.909 176.602 174.700 -0.013 0.000 0.968 172 T CA 0.769 62.857 62.100 -0.020 0.000 0.891 172 T CB 0.624 69.490 68.868 -0.003 0.000 1.149 172 T HN 1.863 nan 8.240 nan 0.000 0.524 173 G N 2.261 111.041 108.800 -0.034 0.000 2.179 173 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 173 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 173 G C 0.018 174.905 174.900 -0.021 0.000 1.010 173 G CA 0.919 46.005 45.100 -0.024 0.000 0.736 173 G HN 0.615 nan 8.290 nan 0.000 0.513 174 K N -0.584 119.784 120.400 -0.053 0.000 2.316 174 K HA 0.889 5.209 4.320 -0.000 0.000 0.234 174 K C -0.341 176.167 176.600 -0.154 0.000 1.054 174 K CA -0.172 56.079 56.287 -0.059 0.000 0.879 174 K CB 1.482 33.951 32.500 -0.051 0.000 1.252 174 K HN 0.125 nan 8.250 nan 0.000 0.471 175 T N 0.560 115.018 114.554 -0.161 0.000 3.172 175 T HA 0.562 4.912 4.350 -0.000 0.000 0.320 175 T C -1.383 173.214 174.700 -0.171 0.000 1.085 175 T CA -0.632 61.353 62.100 -0.192 0.000 1.052 175 T CB 1.463 70.302 68.868 -0.048 0.000 1.107 175 T HN 0.668 nan 8.240 nan 0.000 0.458 176 A N 3.189 125.816 122.820 -0.322 0.000 2.491 176 A HA 0.523 4.843 4.320 -0.000 0.000 0.261 176 A C 1.030 178.781 177.584 0.278 0.000 1.101 176 A CA -0.301 51.762 52.037 0.044 0.000 0.772 176 A CB -0.418 18.640 19.000 0.096 0.000 1.043 176 A HN 0.911 nan 8.150 nan 0.000 0.501 177 T N 1.992 116.780 114.554 0.390 0.000 2.901 177 T HA 0.326 4.676 4.350 -0.000 0.000 0.301 177 T C -1.613 173.183 174.700 0.161 0.000 1.012 177 T CA -1.273 60.961 62.100 0.223 0.000 1.135 177 T CB 0.786 69.762 68.868 0.180 0.000 0.936 177 T HN 0.396 nan 8.240 nan 0.000 0.539 178 P HA -0.157 nan 4.420 nan 0.000 0.217 178 P C 1.593 178.896 177.300 0.004 0.000 1.148 178 P CA 0.922 64.029 63.100 0.011 0.000 0.828 178 P CB 0.127 31.835 31.700 0.014 0.000 0.783 179 Q N 0.206 120.029 119.800 0.039 0.000 2.002 179 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 179 Q C 2.360 178.377 176.000 0.028 0.000 0.988 179 Q CA 1.953 57.772 55.803 0.026 0.000 0.843 179 Q CB -0.998 27.762 28.738 0.036 0.000 0.908 179 Q HN 0.161 nan 8.270 nan 0.000 0.420 180 Q N -0.375 119.472 119.800 0.078 0.000 2.062 180 Q HA -0.235 4.105 4.340 -0.000 0.000 0.209 180 Q C 1.992 178.022 176.000 0.049 0.000 0.996 180 Q CA 2.277 58.130 55.803 0.083 0.000 0.859 180 Q CB -0.615 28.234 28.738 0.186 0.000 0.920 180 Q HN 0.513 nan 8.270 nan 0.000 0.415 181 A N 0.368 123.234 122.820 0.076 0.000 1.851 181 A HA -0.351 3.969 4.320 -0.000 0.000 0.216 181 A C 2.094 179.646 177.584 -0.054 0.000 1.195 181 A CA 1.959 53.983 52.037 -0.022 0.000 0.622 181 A CB -0.973 17.884 19.000 -0.238 0.000 0.831 181 A HN 0.438 nan 8.150 nan 0.000 0.444 182 Q N -0.236 119.501 119.800 -0.105 0.000 2.062 182 Q HA -0.293 4.047 4.340 -0.000 0.000 0.209 182 Q C 1.911 177.909 176.000 -0.005 0.000 0.996 182 Q CA 2.726 58.481 55.803 -0.080 0.000 0.859 182 Q CB -0.402 28.309 28.738 -0.045 0.000 0.920 182 Q HN 0.656 nan 8.270 nan 0.000 0.415 183 E N -0.578 119.613 120.200 -0.014 0.000 2.035 183 E HA -0.210 4.140 4.350 -0.000 0.000 0.204 183 E C 1.866 178.443 176.600 -0.038 0.000 1.025 183 E CA 2.090 58.483 56.400 -0.012 0.000 0.835 183 E CB -0.690 28.994 29.700 -0.027 0.000 0.764 183 E HN 0.280 nan 8.360 nan 0.000 0.457 184 V N 0.359 120.187 119.914 -0.143 0.000 2.233 184 V HA -0.369 3.751 4.120 -0.000 0.000 0.252 184 V C 2.218 178.181 176.094 -0.219 0.000 1.063 184 V CA 2.600 64.707 62.300 -0.322 0.000 1.032 184 V CB -0.879 30.389 31.823 -0.925 0.000 0.645 184 V HN 0.427 nan 8.190 nan 0.000 0.446 185 H N 0.198 119.112 119.070 -0.259 0.000 2.265 185 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 185 H C 2.374 177.691 175.328 -0.019 0.000 1.084 185 H CA 2.218 58.199 56.048 -0.111 0.000 1.261 185 H CB -0.278 29.423 29.762 -0.102 0.000 1.360 185 H HN 0.571 nan 8.280 nan 0.000 0.487 186 E N 0.433 120.713 120.200 0.133 0.000 2.070 186 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 186 E C 2.093 178.771 176.600 0.130 0.000 1.004 186 E CA 1.271 57.734 56.400 0.106 0.000 0.805 186 E CB 0.045 29.799 29.700 0.090 0.000 0.744 186 E HN 0.342 nan 8.360 nan 0.000 0.451 187 K N 1.005 121.498 120.400 0.155 0.000 2.026 187 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 187 K C 2.311 179.183 176.600 0.452 0.000 1.048 187 K CA 0.980 57.447 56.287 0.300 0.000 0.929 187 K CB -0.847 31.849 32.500 0.327 0.000 0.713 187 K HN 0.186 nan 8.250 nan 0.000 0.439 188 L N 0.645 122.061 121.223 0.321 0.000 1.971 188 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 188 L C 2.892 179.942 176.870 0.299 0.000 1.072 188 L CA 1.614 56.659 54.840 0.342 0.000 0.758 188 L CB -0.447 41.677 42.059 0.109 0.000 0.889 188 L HN 0.219 nan 8.230 nan 0.000 0.433 189 R N -0.196 120.407 120.500 0.172 0.000 2.113 189 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 189 R C 2.223 178.580 176.300 0.094 0.000 1.142 189 R CA 1.805 57.968 56.100 0.105 0.000 0.953 189 R CB -0.697 29.641 30.300 0.063 0.000 0.860 189 R HN 0.498 nan 8.270 nan 0.000 0.438 190 G N -0.195 108.673 108.800 0.113 0.000 2.480 190 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 190 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 190 G C 1.147 176.071 174.900 0.041 0.000 1.200 190 G CA 0.839 45.969 45.100 0.050 0.000 0.782 190 G HN 0.603 nan 8.290 nan 0.000 0.554 191 W N 0.695 121.932 121.300 -0.106 0.000 2.302 191 W HA -0.173 4.487 4.660 -0.000 0.000 0.320 191 W C 2.369 178.950 176.519 0.103 0.000 1.241 191 W CA 1.748 59.001 57.345 -0.153 0.000 1.264 191 W CB -0.507 28.675 29.460 -0.463 0.000 1.154 191 W HN 0.177 nan 8.180 nan 0.000 0.483 192 L N 1.786 123.189 121.223 0.300 0.000 1.970 192 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 192 L C 2.581 179.348 176.870 -0.172 0.000 1.071 192 L CA 2.791 57.650 54.840 0.032 0.000 0.751 192 L CB -1.611 40.443 42.059 -0.008 0.000 0.889 192 L HN 0.057 nan 8.230 nan 0.000 0.432 193 K N -1.157 119.160 120.400 -0.138 0.000 2.097 193 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 193 K C 1.826 178.281 176.600 -0.241 0.000 1.052 193 K CA 2.497 58.684 56.287 -0.167 0.000 0.932 193 K CB -0.742 31.691 32.500 -0.110 0.000 0.716 193 K HN 0.487 nan 8.250 nan 0.000 0.455 194 T N -0.076 114.288 114.554 -0.317 0.000 2.588 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.261 194 T C 1.567 175.820 174.700 -0.745 0.000 1.069 194 T CA 1.925 63.688 62.100 -0.561 0.000 1.172 194 T CB -0.644 67.751 68.868 -0.788 0.000 0.863 194 T HN 0.461 nan 8.240 nan 0.000 0.408 195 H N 0.208 118.885 119.070 -0.656 0.000 2.321 195 H HA 0.041 4.597 4.556 -0.000 0.000 0.300 195 H C 2.263 177.372 175.328 -0.365 0.000 1.087 195 H CA 1.394 57.072 56.048 -0.617 0.000 1.319 195 H CB -0.578 28.501 29.762 -1.138 0.000 1.379 195 H HN 0.181 nan 8.280 nan 0.000 0.501 196 V N -1.105 118.660 119.914 -0.248 0.000 2.490 196 V HA 0.155 4.275 4.120 -0.000 0.000 0.238 196 V C 0.688 176.672 176.094 -0.183 0.000 1.056 196 V CA 0.779 62.963 62.300 -0.195 0.000 1.075 196 V CB 0.066 31.699 31.823 -0.318 0.000 0.746 196 V HN 0.631 nan 8.190 nan 0.000 0.479 197 S N -1.886 113.690 115.700 -0.206 0.000 2.683 197 S HA -0.039 4.430 4.470 -0.000 0.000 0.276 197 S C -0.131 174.379 174.600 -0.149 0.000 0.886 197 S CA -0.011 58.094 58.200 -0.159 0.000 1.071 197 S CB -0.325 62.805 63.200 -0.116 0.000 1.346 197 S HN 0.224 nan 8.310 nan 0.000 0.453 198 D N 1.247 121.579 120.400 -0.113 0.000 2.108 198 D HA -0.144 4.495 4.640 -0.000 0.000 0.190 198 D C 2.415 178.665 176.300 -0.084 0.000 0.995 198 D CA 2.020 55.966 54.000 -0.090 0.000 0.834 198 D CB -0.769 39.990 40.800 -0.068 0.000 0.967 198 D HN 0.838 nan 8.370 nan 0.000 0.446 199 A N 1.250 124.029 122.820 -0.069 0.000 1.893 199 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 199 A C 2.587 180.127 177.584 -0.073 0.000 1.309 199 A CA 2.833 54.838 52.037 -0.053 0.000 0.681 199 A CB -1.256 17.723 19.000 -0.035 0.000 0.842 199 A HN 0.181 nan 8.150 nan 0.000 0.468 200 V N -0.351 119.488 119.914 -0.125 0.000 2.217 200 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 200 V C 3.027 179.001 176.094 -0.200 0.000 1.050 200 V CA 2.851 65.017 62.300 -0.223 0.000 1.007 200 V CB -1.746 29.831 31.823 -0.411 0.000 0.639 200 V HN 0.809 nan 8.190 nan 0.000 0.452 201 A N -0.249 122.452 122.820 -0.199 0.000 1.923 201 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 201 A C 2.328 179.866 177.584 -0.077 0.000 1.258 201 A CA 3.163 55.119 52.037 -0.135 0.000 0.670 201 A CB -1.137 17.799 19.000 -0.107 0.000 0.834 201 A HN 0.415 nan 8.150 nan 0.000 0.470 202 V N -0.176 119.701 119.914 -0.061 0.000 2.223 202 V HA -0.287 3.833 4.120 -0.000 0.000 0.244 202 V C 2.716 178.802 176.094 -0.013 0.000 1.045 202 V CA 2.061 64.342 62.300 -0.031 0.000 1.000 202 V CB -1.068 30.740 31.823 -0.025 0.000 0.635 202 V HN 0.625 nan 8.190 nan 0.000 0.445 203 Q N 0.646 120.440 119.800 -0.009 0.000 2.096 203 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 203 Q C 1.673 177.700 176.000 0.044 0.000 0.982 203 Q CA 1.307 57.124 55.803 0.023 0.000 0.850 203 Q CB -0.742 28.018 28.738 0.037 0.000 0.901 203 Q HN 0.605 nan 8.270 nan 0.000 0.422 204 S N 1.228 116.947 115.700 0.031 0.000 2.673 204 S HA -0.070 4.400 4.470 -0.000 0.000 0.308 204 S C 0.087 174.730 174.600 0.071 0.000 1.246 204 S CA -0.113 58.132 58.200 0.076 0.000 1.077 204 S CB 0.155 63.344 63.200 -0.018 0.000 0.814 204 S HN 0.186 nan 8.310 nan 0.000 0.503 205 R N 4.661 125.207 120.500 0.076 0.000 2.216 205 R HA 0.422 4.762 4.340 -0.000 0.000 0.332 205 R C -0.609 175.716 176.300 0.041 0.000 1.056 205 R CA -0.284 55.837 56.100 0.033 0.000 0.901 205 R CB 0.301 30.573 30.300 -0.048 0.000 1.039 205 R HN 0.692 nan 8.270 nan 0.000 0.456 206 I N 7.108 127.726 120.570 0.080 0.000 2.339 206 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 206 I C 0.264 176.492 176.117 0.184 0.000 0.994 206 I CA -0.681 60.676 61.300 0.094 0.000 1.191 206 I CB 1.348 39.397 38.000 0.082 0.000 1.343 206 I HN 0.522 nan 8.210 nan 0.000 0.458 207 I N 2.956 123.628 120.570 0.170 0.000 2.740 207 I HA 0.458 4.628 4.170 -0.000 0.000 0.303 207 I C -1.184 175.185 176.117 0.420 0.000 1.044 207 I CA -0.899 60.554 61.300 0.255 0.000 1.064 207 I CB 2.106 40.190 38.000 0.140 0.000 1.249 207 I HN 0.526 nan 8.210 nan 0.000 0.433 208 Y N 3.058 123.555 120.300 0.328 0.000 2.402 208 Y HA 0.417 4.967 4.550 -0.000 0.000 0.333 208 Y C 0.982 177.057 175.900 0.291 0.000 1.076 208 Y CA -0.595 57.745 58.100 0.399 0.000 1.299 208 Y CB 1.363 40.050 38.460 0.379 0.000 1.197 208 Y HN 0.848 nan 8.280 nan 0.000 0.517 209 G N 4.307 113.138 108.800 0.053 0.000 4.125 209 G HA2 0.401 4.361 3.960 -0.000 0.000 0.301 209 G HA3 0.401 4.361 3.960 -0.000 0.000 0.301 209 G C 0.126 174.838 174.900 -0.312 0.000 1.273 209 G CA 0.153 45.193 45.100 -0.100 0.000 1.095 209 G HN 0.907 nan 8.290 nan 0.000 0.582 210 G N -0.457 107.922 108.800 -0.702 0.000 3.107 210 G HA2 0.478 4.438 3.960 -0.000 0.000 0.232 210 G HA3 0.478 4.438 3.960 -0.000 0.000 0.232 210 G C 0.862 175.565 174.900 -0.329 0.000 1.339 210 G CA 0.369 45.114 45.100 -0.592 0.000 1.033 210 G HN 0.191 nan 8.290 nan 0.000 0.567 211 S N -1.885 113.688 115.700 -0.212 0.000 2.295 211 S HA -0.004 4.466 4.470 -0.000 0.000 0.483 211 S C 0.337 174.895 174.600 -0.070 0.000 1.247 211 S CA 1.727 59.871 58.200 -0.095 0.000 2.723 211 S CB -0.458 62.716 63.200 -0.043 0.000 1.392 211 S HN 1.616 nan 8.310 nan 0.000 0.360 212 V N -0.087 119.807 119.914 -0.033 0.000 3.101 212 V HA 0.105 4.225 4.120 -0.000 0.000 0.448 212 V C -0.463 175.561 176.094 -0.117 0.000 0.682 212 V CA 0.405 62.637 62.300 -0.113 0.000 1.983 212 V CB -1.898 29.781 31.823 -0.240 0.000 2.462 212 V HN 1.064 nan 8.190 nan 0.000 0.492 213 T N 2.450 116.942 114.554 -0.104 0.000 2.754 213 T HA 0.747 5.097 4.350 -0.000 0.000 0.296 213 T C 1.290 175.953 174.700 -0.062 0.000 1.205 213 T CA 0.547 62.609 62.100 -0.063 0.000 1.009 213 T CB 1.929 70.778 68.868 -0.033 0.000 1.368 213 T HN 1.737 nan 8.240 nan 0.000 0.509 214 G N 0.231 109.012 108.800 -0.033 0.000 2.469 214 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.220 214 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.220 214 G C 1.435 176.323 174.900 -0.020 0.000 1.136 214 G CA 1.155 46.240 45.100 -0.024 0.000 0.759 214 G HN 1.110 nan 8.290 nan 0.000 0.562 215 G N -0.268 108.523 108.800 -0.015 0.000 2.744 215 G HA2 0.045 4.005 3.960 -0.000 0.000 0.211 215 G HA3 0.045 4.005 3.960 -0.000 0.000 0.211 215 G C 1.317 176.219 174.900 0.003 0.000 1.143 215 G CA 0.839 45.935 45.100 -0.007 0.000 0.788 215 G HN 0.595 nan 8.290 nan 0.000 0.534 216 N N -1.556 117.147 118.700 0.005 0.000 2.419 216 N HA 0.040 4.780 4.740 -0.000 0.000 0.216 216 N C 1.707 177.250 175.510 0.055 0.000 1.118 216 N CA -0.027 53.043 53.050 0.034 0.000 0.850 216 N CB 0.056 38.573 38.487 0.049 0.000 1.292 216 N HN 0.157 nan 8.380 nan 0.000 0.467 217 C N 2.327 121.632 119.300 0.008 0.000 2.327 217 C HA -0.296 4.164 4.460 -0.000 0.000 0.271 217 C C 2.608 177.690 174.990 0.154 0.000 1.131 217 C CA 1.785 60.824 59.018 0.035 0.000 1.792 217 C CB -0.828 26.901 27.740 -0.017 0.000 1.832 217 C HN 0.450 nan 8.230 nan 0.000 0.403 218 K N 0.283 120.722 120.400 0.064 0.000 2.015 218 K HA -0.252 4.068 4.320 -0.000 0.000 0.220 218 K C 2.076 178.704 176.600 0.046 0.000 1.055 218 K CA 2.675 58.976 56.287 0.025 0.000 0.951 218 K CB -0.417 32.065 32.500 -0.030 0.000 0.725 218 K HN 0.750 nan 8.250 nan 0.000 0.449 219 E N 1.046 121.273 120.200 0.045 0.000 2.045 219 E HA -0.299 4.051 4.350 -0.000 0.000 0.212 219 E C 2.273 178.916 176.600 0.072 0.000 1.039 219 E CA 1.716 58.143 56.400 0.045 0.000 0.860 219 E CB -1.001 28.724 29.700 0.041 0.000 0.776 219 E HN 0.425 nan 8.360 nan 0.000 0.467 220 L N 0.906 122.207 121.223 0.130 0.000 1.963 220 L HA -0.280 4.060 4.340 -0.000 0.000 0.220 220 L C 2.820 179.790 176.870 0.167 0.000 1.076 220 L CA 1.861 56.806 54.840 0.175 0.000 0.772 220 L CB -0.686 41.595 42.059 0.371 0.000 0.892 220 L HN 0.248 nan 8.230 nan 0.000 0.435 221 A N -0.166 122.823 122.820 0.282 0.000 1.903 221 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 221 A C 2.455 180.036 177.584 -0.005 0.000 1.191 221 A CA 2.698 54.820 52.037 0.142 0.000 0.638 221 A CB -1.041 17.963 19.000 0.008 0.000 0.823 221 A HN 0.650 nan 8.150 nan 0.000 0.451 222 S N -1.227 114.473 115.700 -0.000 0.000 2.370 222 S HA -0.318 4.152 4.470 -0.000 0.000 0.226 222 S C 1.773 176.388 174.600 0.026 0.000 1.033 222 S CA 1.763 59.959 58.200 -0.007 0.000 1.011 222 S CB -0.622 62.577 63.200 -0.001 0.000 0.852 222 S HN 0.477 nan 8.310 nan 0.000 0.457 223 Q N 1.017 120.832 119.800 0.025 0.000 2.460 223 Q HA -0.337 4.002 4.340 -0.000 0.000 0.219 223 Q C 1.004 177.068 176.000 0.106 0.000 1.012 223 Q CA 2.156 57.971 55.803 0.020 0.000 0.985 223 Q CB -1.150 27.552 28.738 -0.059 0.000 0.938 223 Q HN 0.992 nan 8.270 nan 0.000 0.446 224 H N -2.714 116.324 119.070 -0.054 0.000 4.762 224 H HA -0.212 4.344 4.556 -0.000 0.000 0.064 224 H C 0.307 175.611 175.328 -0.040 0.000 0.610 224 H CA 1.598 57.620 56.048 -0.043 0.000 0.934 224 H CB -1.550 28.189 29.762 -0.039 0.000 0.422 224 H HN 0.486 nan 8.280 nan 0.000 0.805 225 D N 1.881 122.064 120.400 -0.363 0.000 2.328 225 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 225 D C 0.006 176.181 176.300 -0.207 0.000 1.072 225 D CA 0.676 54.462 54.000 -0.356 0.000 0.850 225 D CB 0.312 41.014 40.800 -0.162 0.000 0.922 225 D HN 0.128 nan 8.370 nan 0.000 0.516 226 V N 1.367 121.150 119.914 -0.220 0.000 2.435 226 V HA 0.202 4.322 4.120 -0.000 0.000 0.290 226 V C 0.563 176.645 176.094 -0.020 0.000 1.030 226 V CA -0.671 61.504 62.300 -0.209 0.000 0.881 226 V CB 2.039 33.662 31.823 -0.333 0.000 0.983 226 V HN -0.107 nan 8.190 nan 0.000 0.445 227 D N 2.857 123.280 120.400 0.038 0.000 2.363 227 D HA 0.421 5.061 4.640 -0.000 0.000 0.214 227 D C 0.864 177.110 176.300 -0.090 0.000 1.093 227 D CA 1.083 55.145 54.000 0.103 0.000 0.837 227 D CB 1.359 42.212 40.800 0.088 0.000 0.948 227 D HN 0.878 nan 8.370 nan 0.000 0.507 228 G N 0.302 108.875 108.800 -0.379 0.000 2.302 228 G HA2 0.170 4.130 3.960 -0.000 0.000 0.264 228 G HA3 0.170 4.130 3.960 -0.000 0.000 0.264 228 G C -1.762 172.470 174.900 -1.114 0.000 1.335 228 G CA -1.073 43.106 45.100 -1.536 0.000 0.982 228 G HN 0.037 nan 8.290 nan 0.000 0.473 229 F N -0.856 118.996 119.950 -0.163 0.000 2.578 229 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 229 F C -0.284 175.561 175.800 0.075 0.000 1.094 229 F CA -0.965 57.073 58.000 0.063 0.000 0.923 229 F CB 2.192 41.262 39.000 0.117 0.000 1.230 229 F HN 0.443 nan 8.300 nan 0.000 0.450 230 L N 4.290 125.680 121.223 0.278 0.000 2.426 230 L HA 0.601 4.941 4.340 -0.000 0.000 0.255 230 L C -0.903 176.063 176.870 0.160 0.000 1.080 230 L CA -0.574 54.378 54.840 0.186 0.000 0.960 230 L CB 0.254 42.396 42.059 0.139 0.000 1.326 230 L HN 0.427 nan 8.230 nan 0.000 0.441 231 V N 2.979 123.006 119.914 0.187 0.000 2.546 231 V HA 0.734 4.854 4.120 -0.000 0.000 0.284 231 V C 1.012 177.110 176.094 0.007 0.000 1.050 231 V CA 0.040 62.400 62.300 0.101 0.000 0.981 231 V CB 0.640 32.589 31.823 0.210 0.000 0.990 231 V HN 0.675 nan 8.190 nan 0.000 0.474 232 G N 2.356 111.147 108.800 -0.016 0.000 3.380 232 G HA2 0.427 4.387 3.960 -0.000 0.000 0.188 232 G HA3 0.427 4.387 3.960 -0.000 0.000 0.188 232 G C 1.262 176.115 174.900 -0.078 0.000 1.892 232 G CA 0.284 45.372 45.100 -0.019 0.000 0.912 232 G HN 1.042 nan 8.290 nan 0.000 0.609 233 G N 1.179 109.938 108.800 -0.068 0.000 2.867 233 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 233 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 233 G C 2.094 176.906 174.900 -0.146 0.000 1.151 233 G CA 3.197 48.242 45.100 -0.091 0.000 0.750 233 G HN 1.388 nan 8.290 nan 0.000 0.652 234 A N 0.609 123.357 122.820 -0.121 0.000 1.957 234 A HA -0.260 4.060 4.320 -0.000 0.000 0.224 234 A C 2.629 180.051 177.584 -0.270 0.000 1.287 234 A CA 3.751 55.723 52.037 -0.108 0.000 0.682 234 A CB -1.226 17.782 19.000 0.012 0.000 0.833 234 A HN 1.409 nan 8.150 nan 0.000 0.482 235 S N -0.680 114.634 115.700 -0.645 0.000 2.660 235 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 235 S C 1.386 175.550 174.600 -0.728 0.000 0.966 235 S CA 0.997 58.563 58.200 -1.056 0.000 0.940 235 S CB -0.444 62.208 63.200 -0.914 0.000 0.773 235 S HN 0.488 nan 8.310 nan 0.000 0.535 236 L N -0.332 120.592 121.223 -0.498 0.000 2.168 236 L HA 0.224 4.564 4.340 -0.000 0.000 0.203 236 L C 0.902 177.582 176.870 -0.317 0.000 1.078 236 L CA 0.617 55.169 54.840 -0.479 0.000 0.780 236 L CB -0.101 41.767 42.059 -0.319 0.000 0.939 236 L HN 0.155 nan 8.230 nan 0.000 0.451 237 K N -0.756 119.532 120.400 -0.188 0.000 2.350 237 K HA 0.334 4.654 4.320 -0.000 0.000 0.241 237 K C -1.937 174.655 176.600 -0.013 0.000 0.994 237 K CA -2.340 53.889 56.287 -0.096 0.000 0.839 237 K CB 0.270 32.727 32.500 -0.072 0.000 1.244 237 K HN -0.377 nan 8.250 nan 0.000 0.443 238 P HA -0.274 nan 4.420 nan 0.000 0.220 238 P C 1.002 178.342 177.300 0.067 0.000 1.146 238 P CA 1.451 64.576 63.100 0.043 0.000 0.816 238 P CB 0.406 32.119 31.700 0.022 0.000 0.764 239 E N -0.920 119.313 120.200 0.055 0.000 2.086 239 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 239 E C 1.701 178.388 176.600 0.145 0.000 1.012 239 E CA 1.159 57.597 56.400 0.065 0.000 0.812 239 E CB -1.057 28.666 29.700 0.039 0.000 0.743 239 E HN 0.055 nan 8.360 nan 0.000 0.453 240 F N 0.208 120.138 119.950 -0.034 0.000 2.043 240 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 240 F C 2.379 178.189 175.800 0.017 0.000 1.118 240 F CA 1.486 59.480 58.000 -0.009 0.000 1.202 240 F CB -1.063 37.932 39.000 -0.008 0.000 0.965 240 F HN -0.025 nan 8.300 nan 0.000 0.482 241 V N 0.117 120.077 119.914 0.077 0.000 2.255 241 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 241 V C 2.216 178.312 176.094 0.004 0.000 1.051 241 V CA 2.219 64.517 62.300 -0.003 0.000 1.018 241 V CB -0.689 31.148 31.823 0.024 0.000 0.641 241 V HN 0.241 nan 8.190 nan 0.000 0.445 242 D N -0.055 120.361 120.400 0.027 0.000 2.204 242 D HA -0.224 4.415 4.640 -0.000 0.000 0.189 242 D C 1.929 178.240 176.300 0.019 0.000 1.006 242 D CA 2.043 56.057 54.000 0.024 0.000 0.855 242 D CB -0.367 40.446 40.800 0.022 0.000 0.946 242 D HN 0.417 nan 8.370 nan 0.000 0.448 243 I N 0.740 121.316 120.570 0.011 0.000 2.044 243 I HA -0.323 3.847 4.170 -0.000 0.000 0.234 243 I C 2.365 178.499 176.117 0.028 0.000 1.031 243 I CA 0.834 62.136 61.300 0.003 0.000 1.305 243 I CB -0.421 37.565 38.000 -0.023 0.000 1.026 243 I HN 0.079 nan 8.210 nan 0.000 0.392 244 I N 0.766 121.316 120.570 -0.033 0.000 2.227 244 I HA -0.360 3.810 4.170 -0.000 0.000 0.250 244 I C 1.485 177.637 176.117 0.059 0.000 1.087 244 I CA 2.262 63.558 61.300 -0.006 0.000 1.352 244 I CB -1.682 36.244 38.000 -0.124 0.000 1.043 244 I HN 0.494 nan 8.210 nan 0.000 0.425 245 N N -0.200 118.533 118.700 0.054 0.000 2.184 245 N HA 0.268 5.008 4.740 -0.000 0.000 0.206 245 N C 0.899 176.512 175.510 0.171 0.000 1.151 245 N CA 0.344 53.461 53.050 0.111 0.000 0.878 245 N CB 0.533 39.061 38.487 0.069 0.000 1.014 245 N HN 0.245 nan 8.380 nan 0.000 0.512 246 A N 0.469 123.337 122.820 0.079 0.000 2.708 246 A HA 0.165 4.485 4.320 -0.000 0.000 0.293 246 A C 1.571 179.143 177.584 -0.020 0.000 1.303 246 A CA -0.155 51.883 52.037 0.003 0.000 0.949 246 A CB 0.013 19.011 19.000 -0.003 0.000 1.121 246 A HN -0.034 nan 8.150 nan 0.000 0.542 247 K N 0.789 121.208 120.400 0.032 0.000 2.214 247 K HA 0.007 4.326 4.320 -0.000 0.000 0.201 247 K C 0.868 177.427 176.600 -0.069 0.000 1.049 247 K CA 0.472 56.760 56.287 0.001 0.000 0.978 247 K CB -0.361 32.153 32.500 0.023 0.000 0.842 247 K HN 0.808 nan 8.250 nan 0.000 0.474 248 H N 0.000 119.033 119.070 -0.062 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 248 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496