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 1q31_1_A DATA FIRST_RESID 4 DATA SEQUENCE LFKGPRDYNP ISSTICHLTN ESDGHTTSLY GIGFGPFIIT NKHLFRRNNG DATA SEQUENCE TLLVQSLHGV FKVKNTTTLQ QHLIDGRDMI IIRMPKDFPP FPQKLKFREP DATA SEQUENCE QREERICLVT TNFQTKSMSS MVSDTSCTFP SSDGIFWKHW IQTKDGQAGS DATA SEQUENCE PLVSTRDGFI VGIHSASNFT NTNNYFTSVP KNFMELLTNQ EAQQWVSGWR DATA SEQUENCE LNADSVLWGG HKVFMSKPEX XXXXXXXXXX XMNELVYSQ 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.826 176.870 -0.073 0.000 1.165 4 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 4 L CB 0.000 42.081 42.059 0.036 0.000 0.961 5 F N 1.105 121.060 119.950 0.008 0.000 2.646 5 F HA -0.002 4.525 4.527 -0.000 0.000 0.363 5 F C 1.012 176.815 175.800 0.006 0.000 1.143 5 F CA 0.232 58.237 58.000 0.009 0.000 1.356 5 F CB 0.043 39.050 39.000 0.012 0.000 1.055 5 F HN 0.361 nan 8.300 nan 0.000 0.606 6 K N 1.724 122.229 120.400 0.175 0.000 2.382 6 K HA 0.332 4.651 4.320 -0.001 0.000 0.275 6 K C 0.666 177.320 176.600 0.090 0.000 1.009 6 K CA 0.253 56.596 56.287 0.095 0.000 0.970 6 K CB 0.480 33.014 32.500 0.058 0.000 0.934 6 K HN 0.719 nan 8.250 nan 0.000 0.479 7 G N 3.536 112.368 108.800 0.054 0.000 2.527 7 G HA2 0.109 4.068 3.960 -0.001 0.000 0.279 7 G HA3 0.109 4.068 3.960 -0.001 0.000 0.279 7 G C -1.921 172.994 174.900 0.025 0.000 1.374 7 G CA -0.918 44.205 45.100 0.038 0.000 1.053 7 G HN 0.543 nan 8.290 nan 0.000 0.539 8 P HA 0.271 nan 4.420 nan 0.000 0.263 8 P C -0.316 176.962 177.300 -0.037 0.000 1.195 8 P CA 0.263 63.365 63.100 0.004 0.000 0.762 8 P CB 0.622 32.322 31.700 0.001 0.000 0.799 9 R N 2.528 122.985 120.500 -0.072 0.000 2.599 9 R HA 0.377 4.717 4.340 -0.001 0.000 0.295 9 R C -1.085 175.000 176.300 -0.358 0.000 0.963 9 R CA -0.632 55.314 56.100 -0.258 0.000 0.883 9 R CB 0.872 30.938 30.300 -0.391 0.000 1.171 9 R HN 0.227 nan 8.270 nan 0.000 0.450 10 D N 3.813 124.014 120.400 -0.331 0.000 2.339 10 D HA 0.081 4.721 4.640 -0.001 0.000 0.241 10 D C -0.481 175.635 176.300 -0.308 0.000 1.183 10 D CA -0.012 53.858 54.000 -0.217 0.000 0.859 10 D CB 0.462 41.195 40.800 -0.112 0.000 1.067 10 D HN 0.646 nan 8.370 nan 0.000 0.484 11 Y N 2.266 122.547 120.300 -0.032 0.000 2.457 11 Y HA 0.152 4.702 4.550 -0.001 0.000 0.263 11 Y C 1.859 177.735 175.900 -0.040 0.000 1.164 11 Y CA -0.459 57.614 58.100 -0.044 0.000 1.274 11 Y CB 0.086 38.509 38.460 -0.062 0.000 1.097 11 Y HN 0.359 nan 8.280 nan 0.000 0.523 12 N N 0.964 119.716 118.700 0.086 0.000 2.223 12 N HA -0.108 4.632 4.740 -0.001 0.000 0.185 12 N C -1.017 174.520 175.510 0.044 0.000 1.016 12 N CA 1.193 54.276 53.050 0.055 0.000 0.863 12 N CB -1.307 37.202 38.487 0.037 0.000 0.983 12 N HN 0.311 nan 8.380 nan 0.000 0.429 13 P HA -0.014 nan 4.420 nan 0.000 0.217 13 P C 1.654 178.976 177.300 0.037 0.000 1.150 13 P CA 0.763 63.879 63.100 0.027 0.000 0.832 13 P CB 0.145 31.846 31.700 0.001 0.000 0.787 14 I N -0.709 119.881 120.570 0.033 0.000 2.333 14 I HA -0.172 3.998 4.170 -0.001 0.000 0.246 14 I C 2.283 178.418 176.117 0.030 0.000 1.106 14 I CA 1.801 63.115 61.300 0.024 0.000 1.411 14 I CB -0.670 37.347 38.000 0.027 0.000 1.082 14 I HN 0.072 nan 8.210 nan 0.000 0.420 15 S N 0.667 116.386 115.700 0.030 0.000 2.387 15 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 15 S C 2.162 176.782 174.600 0.034 0.000 1.026 15 S CA 1.072 59.271 58.200 -0.001 0.000 0.972 15 S CB -0.778 62.398 63.200 -0.040 0.000 0.814 15 S HN 0.528 nan 8.310 nan 0.000 0.477 16 S N 2.463 118.201 115.700 0.062 0.000 2.423 16 S HA -0.191 4.278 4.470 -0.001 0.000 0.238 16 S C 1.956 176.660 174.600 0.173 0.000 1.028 16 S CA 1.731 59.994 58.200 0.105 0.000 1.000 16 S CB -1.756 61.504 63.200 0.100 0.000 0.797 16 S HN 0.868 nan 8.310 nan 0.000 0.487 17 T N -0.611 114.043 114.554 0.166 0.000 3.113 17 T HA 0.339 4.688 4.350 -0.001 0.000 0.256 17 T C 0.659 175.431 174.700 0.120 0.000 1.131 17 T CA -0.342 61.881 62.100 0.206 0.000 1.074 17 T CB -0.760 68.187 68.868 0.132 0.000 0.944 17 T HN 0.462 nan 8.240 nan 0.000 0.516 18 I N 2.140 122.793 120.570 0.138 0.000 2.588 18 I HA 0.235 4.405 4.170 -0.001 0.000 0.283 18 I C 0.109 176.440 176.117 0.357 0.000 1.119 18 I CA -0.827 60.573 61.300 0.168 0.000 1.419 18 I CB 0.346 38.397 38.000 0.085 0.000 1.394 18 I HN 0.313 nan 8.210 nan 0.000 0.562 19 C N 5.031 124.553 119.300 0.369 0.000 2.667 19 C HA 0.430 4.889 4.460 -0.001 0.000 0.323 19 C C -0.011 175.213 174.990 0.391 0.000 1.214 19 C CA -0.726 58.559 59.018 0.445 0.000 1.721 19 C CB 1.442 29.347 27.740 0.276 0.000 2.275 19 C HN 0.674 nan 8.230 nan 0.000 0.491 20 H N 1.529 120.737 119.070 0.230 0.000 2.476 20 H HA 0.678 5.234 4.556 -0.001 0.000 0.328 20 H C -1.481 173.788 175.328 -0.099 0.000 1.073 20 H CA -0.169 55.813 56.048 -0.111 0.000 1.229 20 H CB 0.879 30.596 29.762 -0.075 0.000 1.432 20 H HN 0.600 nan 8.280 nan 0.000 0.477 21 L N 3.798 124.679 121.223 -0.571 0.000 2.346 21 L HA 0.434 4.773 4.340 -0.001 0.000 0.274 21 L C -0.090 176.612 176.870 -0.280 0.000 1.007 21 L CA -0.719 53.956 54.840 -0.275 0.000 0.818 21 L CB 2.212 44.147 42.059 -0.207 0.000 1.284 21 L HN 0.556 nan 8.230 nan 0.000 0.424 22 T N 1.428 115.921 114.554 -0.101 0.000 3.050 22 T HA 0.232 4.582 4.350 -0.001 0.000 0.310 22 T C -0.874 173.801 174.700 -0.042 0.000 0.978 22 T CA -0.600 61.472 62.100 -0.046 0.000 1.013 22 T CB 1.016 69.913 68.868 0.047 0.000 1.000 22 T HN 0.539 nan 8.240 nan 0.000 0.447 23 N N 3.007 121.661 118.700 -0.076 0.000 2.425 23 N HA 0.168 4.908 4.740 -0.001 0.000 0.268 23 N C -0.826 174.676 175.510 -0.013 0.000 0.991 23 N CA -0.231 52.775 53.050 -0.072 0.000 0.931 23 N CB 1.352 39.729 38.487 -0.183 0.000 1.130 23 N HN 0.654 nan 8.380 nan 0.000 0.493 24 E N 2.631 122.840 120.200 0.015 0.000 2.256 24 E HA 0.260 4.610 4.350 -0.001 0.000 0.243 24 E C -1.130 175.496 176.600 0.044 0.000 0.925 24 E CA -0.472 55.949 56.400 0.034 0.000 0.748 24 E CB 0.559 30.278 29.700 0.032 0.000 1.206 24 E HN 0.447 nan 8.360 nan 0.000 0.428 25 S N 2.329 118.064 115.700 0.059 0.000 2.607 25 S HA 0.181 4.651 4.470 -0.001 0.000 0.303 25 S C -0.498 174.156 174.600 0.089 0.000 1.086 25 S CA -0.892 57.349 58.200 0.069 0.000 0.995 25 S CB 1.221 64.464 63.200 0.073 0.000 1.084 25 S HN 0.552 nan 8.310 nan 0.000 0.507 26 D N 1.595 122.037 120.400 0.070 0.000 2.916 26 D HA -0.213 4.427 4.640 -0.001 0.000 0.209 26 D C 1.146 177.450 176.300 0.006 0.000 1.255 26 D CA 1.708 55.743 54.000 0.059 0.000 0.627 26 D CB -1.112 39.744 40.800 0.094 0.000 0.959 26 D HN 1.011 nan 8.370 nan 0.000 0.393 27 G N -0.110 108.657 108.800 -0.055 0.000 4.677 27 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.215 27 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.215 27 G C 0.293 175.085 174.900 -0.182 0.000 1.506 27 G CA 0.237 45.215 45.100 -0.203 0.000 1.016 27 G HN 0.602 nan 8.290 nan 0.000 0.653 28 H N 1.454 120.536 119.070 0.020 0.000 2.654 28 H HA 0.588 5.144 4.556 -0.001 0.000 0.376 28 H C 0.923 176.263 175.328 0.021 0.000 1.503 28 H CA 0.715 56.777 56.048 0.023 0.000 1.464 28 H CB 0.435 30.212 29.762 0.027 0.000 1.565 28 H HN 0.931 nan 8.280 nan 0.000 0.614 29 T N -2.321 112.334 114.554 0.169 0.000 3.041 29 T HA 0.451 4.801 4.350 -0.001 0.000 0.321 29 T C -0.754 173.991 174.700 0.074 0.000 1.184 29 T CA -1.047 61.109 62.100 0.092 0.000 1.050 29 T CB 1.268 70.176 68.868 0.067 0.000 1.159 29 T HN 0.573 nan 8.240 nan 0.000 0.469 30 T N 2.899 117.474 114.554 0.035 0.000 2.823 30 T HA 0.809 5.158 4.350 -0.001 0.000 0.279 30 T C -0.460 174.229 174.700 -0.019 0.000 0.998 30 T CA -0.736 61.380 62.100 0.026 0.000 0.994 30 T CB 1.348 70.220 68.868 0.006 0.000 0.960 30 T HN 1.107 nan 8.240 nan 0.000 0.448 31 S N 2.519 118.216 115.700 -0.004 0.000 2.536 31 S HA 0.880 5.350 4.470 -0.001 0.000 0.271 31 S C -1.016 173.509 174.600 -0.126 0.000 1.134 31 S CA -0.976 57.171 58.200 -0.089 0.000 0.897 31 S CB 1.255 64.475 63.200 0.033 0.000 1.094 31 S HN 0.736 nan 8.310 nan 0.000 0.473 32 L N -1.288 119.715 121.223 -0.366 0.000 2.925 32 L HA 0.742 5.082 4.340 -0.001 0.000 0.280 32 L C -1.503 175.024 176.870 -0.571 0.000 0.981 32 L CA -1.344 53.337 54.840 -0.265 0.000 1.040 32 L CB -0.156 41.883 42.059 -0.034 0.000 1.614 32 L HN 0.678 nan 8.230 nan 0.000 0.353 33 Y N -0.938 119.288 120.300 -0.122 0.000 2.618 33 Y HA 0.905 5.455 4.550 -0.001 0.000 0.326 33 Y C 0.698 176.569 175.900 -0.048 0.000 1.168 33 Y CA -0.058 58.006 58.100 -0.060 0.000 1.269 33 Y CB 1.980 40.453 38.460 0.023 0.000 1.388 33 Y HN 0.840 nan 8.280 nan 0.000 0.528 34 G N -0.007 108.889 108.800 0.160 0.000 2.673 34 G HA2 0.582 4.541 3.960 -0.001 0.000 0.292 34 G HA3 0.582 4.541 3.960 -0.001 0.000 0.292 34 G C -2.106 172.839 174.900 0.076 0.000 1.450 34 G CA -0.842 44.304 45.100 0.076 0.000 0.837 34 G HN 0.475 nan 8.290 nan 0.000 0.505 35 I N 1.189 121.788 120.570 0.048 0.000 2.354 35 I HA 0.476 4.646 4.170 -0.001 0.000 0.292 35 I C 0.904 176.980 176.117 -0.069 0.000 0.989 35 I CA -0.736 60.589 61.300 0.042 0.000 1.188 35 I CB 1.923 40.020 38.000 0.161 0.000 1.342 35 I HN 0.559 nan 8.210 nan 0.000 0.457 36 G N 5.637 114.220 108.800 -0.361 0.000 2.372 36 G HA2 0.518 4.477 3.960 -0.001 0.000 0.283 36 G HA3 0.518 4.477 3.960 -0.001 0.000 0.283 36 G C -1.354 173.407 174.900 -0.231 0.000 1.177 36 G CA -0.103 44.462 45.100 -0.893 0.000 0.842 36 G HN 0.444 nan 8.290 nan 0.000 0.503 37 F N 2.519 122.425 119.950 -0.073 0.000 2.653 37 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 37 F C 0.726 176.674 175.800 0.247 0.000 1.195 37 F CA 0.480 58.585 58.000 0.175 0.000 0.993 37 F CB 1.173 40.306 39.000 0.222 0.000 1.259 37 F HN 1.214 nan 8.300 nan 0.000 0.478 38 G N 6.830 115.590 108.800 -0.066 0.000 2.591 38 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.298 38 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.298 38 G C -2.004 172.926 174.900 0.050 0.000 1.195 38 G CA 0.085 45.159 45.100 -0.044 0.000 0.989 38 G HN 0.574 nan 8.290 nan 0.000 0.551 39 P HA 0.283 nan 4.420 nan 0.000 0.257 39 P C -0.081 177.031 177.300 -0.314 0.000 1.281 39 P CA 0.385 63.295 63.100 -0.316 0.000 0.826 39 P CB -0.121 31.232 31.700 -0.578 0.000 1.237 40 F N -0.142 119.941 119.950 0.221 0.000 2.556 40 F HA 0.532 5.059 4.527 -0.000 0.000 0.327 40 F C 0.750 176.594 175.800 0.073 0.000 1.059 40 F CA -1.495 56.593 58.000 0.146 0.000 0.953 40 F CB 1.581 40.682 39.000 0.169 0.000 1.227 40 F HN -0.391 nan 8.300 nan 0.000 0.478 41 I N 2.629 123.340 120.570 0.235 0.000 2.418 41 I HA 0.349 4.518 4.170 -0.001 0.000 0.287 41 I C -0.887 175.283 176.117 0.089 0.000 1.008 41 I CA -0.489 60.847 61.300 0.060 0.000 1.104 41 I CB 1.746 39.752 38.000 0.010 0.000 1.264 41 I HN 0.411 nan 8.210 nan 0.000 0.438 42 I N 6.123 126.728 120.570 0.060 0.000 2.304 42 I HA 0.311 4.481 4.170 -0.001 0.000 0.291 42 I C 0.405 176.536 176.117 0.023 0.000 1.018 42 I CA 0.301 61.620 61.300 0.032 0.000 1.260 42 I CB 1.410 39.431 38.000 0.034 0.000 1.390 42 I HN 0.580 nan 8.210 nan 0.000 0.475 43 T N 3.877 118.440 114.554 0.015 0.000 2.564 43 T HA 0.354 4.703 4.350 -0.001 0.000 0.265 43 T C -0.863 173.814 174.700 -0.039 0.000 0.908 43 T CA -0.684 61.414 62.100 -0.003 0.000 1.166 43 T CB 1.154 70.022 68.868 0.000 0.000 1.497 43 T HN 0.477 nan 8.240 nan 0.000 0.484 44 N N 1.581 120.223 118.700 -0.098 0.000 2.439 44 N HA 0.312 5.052 4.740 -0.001 0.000 0.249 44 N C 0.760 176.228 175.510 -0.068 0.000 1.003 44 N CA -0.269 52.674 53.050 -0.178 0.000 0.942 44 N CB 1.253 39.456 38.487 -0.472 0.000 1.115 44 N HN 0.566 nan 8.380 nan 0.000 0.505 45 K N 1.617 122.057 120.400 0.067 0.000 2.318 45 K HA -0.274 4.046 4.320 -0.001 0.000 0.204 45 K C 0.961 177.862 176.600 0.503 0.000 1.044 45 K CA 1.408 57.894 56.287 0.332 0.000 0.932 45 K CB -0.090 32.572 32.500 0.270 0.000 0.734 45 K HN 0.750 nan 8.250 nan 0.000 0.473 46 H N -0.635 118.617 119.070 0.304 0.000 2.536 46 H HA 0.024 4.580 4.556 -0.001 0.000 0.276 46 H C 1.665 177.078 175.328 0.140 0.000 1.019 46 H CA -0.086 56.132 56.048 0.282 0.000 1.159 46 H CB -0.006 29.915 29.762 0.265 0.000 1.373 46 H HN 0.258 nan 8.280 nan 0.000 0.584 47 L N 0.188 121.385 121.223 -0.044 0.000 2.291 47 L HA -0.006 4.334 4.340 -0.001 0.000 0.214 47 L C 0.292 176.909 176.870 -0.421 0.000 1.120 47 L CA 0.658 55.322 54.840 -0.292 0.000 0.799 47 L CB -0.101 41.672 42.059 -0.477 0.000 0.925 47 L HN 0.138 nan 8.230 nan 0.000 0.446 48 F N -0.643 119.361 119.950 0.089 0.000 2.986 48 F HA 0.199 4.726 4.527 -0.001 0.000 0.297 48 F C 1.661 177.418 175.800 -0.072 0.000 1.210 48 F CA -0.405 57.603 58.000 0.013 0.000 1.346 48 F CB -0.100 38.912 39.000 0.020 0.000 1.007 48 F HN -0.084 nan 8.300 nan 0.000 0.512 49 R N 1.158 121.696 120.500 0.062 0.000 2.200 49 R HA -0.004 4.335 4.340 -0.001 0.000 0.234 49 R C 0.251 176.533 176.300 -0.029 0.000 1.127 49 R CA 1.292 57.404 56.100 0.021 0.000 0.989 49 R CB -0.016 30.308 30.300 0.039 0.000 0.869 49 R HN 0.119 nan 8.270 nan 0.000 0.459 50 R N -0.983 119.516 120.500 -0.002 0.000 2.774 50 R HA 0.269 4.608 4.340 -0.001 0.000 0.272 50 R C -1.245 175.097 176.300 0.070 0.000 1.000 50 R CA -0.793 55.312 56.100 0.010 0.000 0.906 50 R CB 1.527 31.843 30.300 0.027 0.000 1.227 50 R HN -0.024 nan 8.270 nan 0.000 0.468 51 N N 1.370 120.122 118.700 0.088 0.000 2.666 51 N HA 0.058 4.797 4.740 -0.001 0.000 0.253 51 N C -1.383 174.197 175.510 0.117 0.000 1.621 51 N CA -0.175 52.982 53.050 0.178 0.000 0.785 51 N CB 0.149 38.780 38.487 0.241 0.000 1.332 51 N HN 0.627 nan 8.380 nan 0.000 0.514 52 N N 0.267 119.023 118.700 0.092 0.000 2.636 52 N HA 0.449 5.189 4.740 -0.001 0.000 0.287 52 N C -0.270 175.281 175.510 0.068 0.000 1.817 52 N CA 0.061 53.155 53.050 0.073 0.000 0.842 52 N CB 0.381 38.901 38.487 0.055 0.000 1.353 52 N HN 0.422 nan 8.380 nan 0.000 0.500 53 G N -0.985 107.861 108.800 0.077 0.000 3.046 53 G HA2 0.352 4.311 3.960 -0.001 0.000 0.137 53 G HA3 0.352 4.311 3.960 -0.001 0.000 0.137 53 G C -1.198 173.745 174.900 0.071 0.000 1.207 53 G CA -0.009 45.130 45.100 0.064 0.000 1.218 53 G HN 0.300 nan 8.290 nan 0.000 0.625 54 T N -1.242 113.349 114.554 0.062 0.000 2.885 54 T HA 0.681 5.030 4.350 -0.001 0.000 0.285 54 T C -1.284 173.455 174.700 0.064 0.000 1.019 54 T CA -0.539 61.602 62.100 0.069 0.000 1.010 54 T CB 2.205 71.107 68.868 0.058 0.000 1.022 54 T HN 0.786 nan 8.240 nan 0.000 0.466 55 L N 2.818 124.094 121.223 0.089 0.000 2.319 55 L HA 0.592 4.932 4.340 -0.001 0.000 0.281 55 L C -0.925 176.010 176.870 0.110 0.000 1.005 55 L CA -1.094 53.789 54.840 0.072 0.000 0.828 55 L CB 1.293 43.399 42.059 0.078 0.000 1.227 55 L HN 0.837 nan 8.230 nan 0.000 0.415 56 L N 6.558 127.829 121.223 0.080 0.000 2.270 56 L HA 0.513 4.853 4.340 -0.001 0.000 0.286 56 L C -0.948 175.989 176.870 0.112 0.000 1.059 56 L CA -0.516 54.389 54.840 0.108 0.000 0.839 56 L CB 0.964 43.069 42.059 0.076 0.000 1.221 56 L HN 0.437 nan 8.230 nan 0.000 0.431 57 V N 4.736 124.761 119.914 0.185 0.000 2.607 57 V HA 0.253 4.373 4.120 -0.001 0.000 0.289 57 V C 0.032 176.231 176.094 0.175 0.000 1.053 57 V CA -0.337 62.076 62.300 0.189 0.000 0.996 57 V CB 1.487 33.470 31.823 0.267 0.000 0.995 57 V HN 0.761 nan 8.190 nan 0.000 0.476 58 Q N 3.006 122.866 119.800 0.100 0.000 2.891 58 Q HA 0.385 4.725 4.340 -0.001 0.000 0.242 58 Q C -0.306 175.604 176.000 -0.150 0.000 0.959 58 Q CA -0.281 55.470 55.803 -0.087 0.000 0.707 58 Q CB 1.341 29.921 28.738 -0.263 0.000 1.283 58 Q HN 0.983 nan 8.270 nan 0.000 0.480 59 S N 1.574 117.284 115.700 0.017 0.000 2.719 59 S HA 0.419 4.889 4.470 -0.001 0.000 0.285 59 S C 1.048 175.647 174.600 -0.002 0.000 1.137 59 S CA -0.837 57.420 58.200 0.095 0.000 1.012 59 S CB 0.553 63.754 63.200 0.001 0.000 1.134 59 S HN 0.670 nan 8.310 nan 0.000 0.544 60 L N 0.221 121.452 121.223 0.014 0.000 2.465 60 L HA -0.011 4.329 4.340 -0.001 0.000 0.224 60 L C 1.973 178.885 176.870 0.070 0.000 1.145 60 L CA 0.969 55.865 54.840 0.093 0.000 0.834 60 L CB -0.841 41.294 42.059 0.127 0.000 0.944 60 L HN 0.784 nan 8.230 nan 0.000 0.451 61 H N -0.693 118.373 119.070 -0.006 0.000 2.547 61 H HA 0.145 4.700 4.556 -0.001 0.000 0.272 61 H C 1.380 176.678 175.328 -0.051 0.000 0.989 61 H CA 0.042 56.045 56.048 -0.075 0.000 1.214 61 H CB 0.317 29.964 29.762 -0.190 0.000 1.389 61 H HN 0.446 nan 8.280 nan 0.000 0.577 62 G N 0.091 108.926 108.800 0.059 0.000 2.250 62 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.196 62 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.196 62 G C -1.500 173.405 174.900 0.009 0.000 1.308 62 G CA -0.368 44.742 45.100 0.017 0.000 1.207 62 G HN 0.058 nan 8.290 nan 0.000 0.505 63 V N 1.163 121.098 119.914 0.035 0.000 2.443 63 V HA 0.631 4.751 4.120 -0.001 0.000 0.293 63 V C -0.635 175.546 176.094 0.144 0.000 1.021 63 V CA -0.405 61.937 62.300 0.070 0.000 0.848 63 V CB 1.246 33.076 31.823 0.012 0.000 0.998 63 V HN 0.825 nan 8.190 nan 0.000 0.424 64 F N 4.806 124.814 119.950 0.098 0.000 2.440 64 F HA 0.743 5.270 4.527 -0.000 0.000 0.328 64 F C 0.016 175.893 175.800 0.127 0.000 1.070 64 F CA -0.493 57.596 58.000 0.149 0.000 1.011 64 F CB 1.475 40.676 39.000 0.335 0.000 1.226 64 F HN 0.388 nan 8.300 nan 0.000 0.491 65 K N 3.491 123.990 120.400 0.164 0.000 2.513 65 K HA 0.548 4.868 4.320 -0.001 0.000 0.251 65 K C -2.184 174.578 176.600 0.270 0.000 0.939 65 K CA -0.738 55.678 56.287 0.215 0.000 0.793 65 K CB 2.038 34.560 32.500 0.038 0.000 1.241 65 K HN 0.487 nan 8.250 nan 0.000 0.431 66 V N 5.568 125.676 119.914 0.323 0.000 2.348 66 V HA 0.149 4.268 4.120 -0.001 0.000 0.270 66 V C 0.543 176.729 176.094 0.155 0.000 1.037 66 V CA -0.508 61.966 62.300 0.290 0.000 0.872 66 V CB 1.137 33.105 31.823 0.242 0.000 1.002 66 V HN 0.835 nan 8.190 nan 0.000 0.464 67 K N 2.525 122.995 120.400 0.115 0.000 2.209 67 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 67 K C 0.886 177.532 176.600 0.076 0.000 1.048 67 K CA 0.964 57.294 56.287 0.072 0.000 0.940 67 K CB 0.051 32.579 32.500 0.047 0.000 0.729 67 K HN 0.528 nan 8.250 nan 0.000 0.451 68 N N -0.142 118.614 118.700 0.093 0.000 2.607 68 N HA 0.019 4.759 4.740 -0.001 0.000 0.271 68 N C 0.131 175.706 175.510 0.108 0.000 1.142 68 N CA 0.022 53.124 53.050 0.088 0.000 0.810 68 N CB 1.331 39.861 38.487 0.071 0.000 1.306 68 N HN 0.086 nan 8.380 nan 0.000 0.536 69 T N -1.091 113.539 114.554 0.127 0.000 2.653 69 T HA -0.261 4.089 4.350 -0.001 0.000 0.268 69 T C 1.941 176.739 174.700 0.164 0.000 1.035 69 T CA 2.367 64.574 62.100 0.179 0.000 1.154 69 T CB -0.858 68.145 68.868 0.225 0.000 0.862 69 T HN 0.524 nan 8.240 nan 0.000 0.441 70 T N 0.858 115.487 114.554 0.125 0.000 2.896 70 T HA -0.176 4.174 4.350 -0.001 0.000 0.270 70 T C 1.960 176.707 174.700 0.079 0.000 1.104 70 T CA 1.947 64.105 62.100 0.095 0.000 1.115 70 T CB -1.399 67.514 68.868 0.074 0.000 0.843 70 T HN 0.764 nan 8.240 nan 0.000 0.523 71 T N -1.191 113.410 114.554 0.079 0.000 3.065 71 T HA 0.315 4.665 4.350 -0.001 0.000 0.252 71 T C 0.529 175.261 174.700 0.053 0.000 1.099 71 T CA -0.505 61.631 62.100 0.060 0.000 1.063 71 T CB -0.379 68.523 68.868 0.057 0.000 0.948 71 T HN 0.209 nan 8.240 nan 0.000 0.506 72 L N 3.283 124.552 121.223 0.076 0.000 2.500 72 L HA 0.237 4.577 4.340 -0.001 0.000 0.272 72 L C 0.504 177.414 176.870 0.067 0.000 1.149 72 L CA 0.212 55.094 54.840 0.070 0.000 0.897 72 L CB 0.164 42.300 42.059 0.128 0.000 1.178 72 L HN 0.314 nan 8.230 nan 0.000 0.473 73 Q N 5.109 124.931 119.800 0.036 0.000 2.271 73 Q HA 0.078 4.417 4.340 -0.001 0.000 0.273 73 Q C -0.311 175.905 176.000 0.360 0.000 1.051 73 Q CA 0.222 56.083 55.803 0.096 0.000 0.901 73 Q CB 0.561 29.158 28.738 -0.235 0.000 1.174 73 Q HN 0.619 nan 8.270 nan 0.000 0.385 74 Q N 1.631 121.696 119.800 0.442 0.000 2.347 74 Q HA 0.464 4.804 4.340 -0.001 0.000 0.271 74 Q C -1.158 174.932 176.000 0.150 0.000 1.064 74 Q CA -0.802 55.195 55.803 0.324 0.000 0.800 74 Q CB 2.079 30.809 28.738 -0.013 0.000 1.304 74 Q HN 0.674 nan 8.270 nan 0.000 0.438 75 H N 3.766 122.648 119.070 -0.314 0.000 2.587 75 H HA 0.457 5.013 4.556 -0.001 0.000 0.325 75 H C -0.949 174.094 175.328 -0.476 0.000 1.012 75 H CA -0.860 54.799 56.048 -0.648 0.000 1.213 75 H CB 0.885 29.872 29.762 -1.292 0.000 1.431 75 H HN 0.601 nan 8.280 nan 0.000 0.492 76 L N 5.242 126.373 121.223 -0.154 0.000 2.371 76 L HA 0.234 4.573 4.340 -0.001 0.000 0.272 76 L C -0.061 176.783 176.870 -0.044 0.000 1.124 76 L CA -0.842 53.860 54.840 -0.230 0.000 0.816 76 L CB 0.934 42.665 42.059 -0.548 0.000 1.129 76 L HN 0.616 nan 8.230 nan 0.000 0.448 77 I N 1.876 122.377 120.570 -0.116 0.000 2.297 77 I HA 0.153 4.323 4.170 -0.001 0.000 0.291 77 I C -0.000 176.065 176.117 -0.086 0.000 1.033 77 I CA -0.294 60.949 61.300 -0.096 0.000 1.253 77 I CB 0.779 38.694 38.000 -0.142 0.000 1.396 77 I HN 0.600 nan 8.210 nan 0.000 0.476 78 D N 4.682 125.042 120.400 -0.066 0.000 2.488 78 D HA 0.303 4.943 4.640 -0.001 0.000 0.238 78 D C 1.285 177.584 176.300 -0.001 0.000 1.138 78 D CA 1.524 55.503 54.000 -0.035 0.000 0.873 78 D CB 0.580 41.353 40.800 -0.045 0.000 1.183 78 D HN 0.866 nan 8.370 nan 0.000 0.458 79 G N 2.171 111.025 108.800 0.090 0.000 2.175 79 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.265 79 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.265 79 G C 0.280 175.227 174.900 0.079 0.000 0.979 79 G CA 0.171 45.367 45.100 0.160 0.000 0.663 79 G HN 0.532 nan 8.290 nan 0.000 0.533 80 R N -0.648 119.777 120.500 -0.126 0.000 2.795 80 R HA 0.396 4.735 4.340 -0.001 0.000 0.275 80 R C -0.871 174.871 176.300 -0.929 0.000 0.981 80 R CA -0.807 54.941 56.100 -0.587 0.000 0.917 80 R CB 1.085 31.151 30.300 -0.391 0.000 1.202 80 R HN 0.047 nan 8.270 nan 0.000 0.469 81 D N 2.408 121.955 120.400 -1.422 0.000 3.008 81 D HA 0.075 4.715 4.640 -0.001 0.000 0.242 81 D C -0.427 175.587 176.300 -0.476 0.000 1.222 81 D CA 0.336 53.575 54.000 -1.269 0.000 0.883 81 D CB 0.023 40.112 40.800 -1.184 0.000 1.110 81 D HN 0.295 nan 8.370 nan 0.000 0.455 82 M N 0.826 120.220 119.600 -0.343 0.000 2.662 82 M HA 0.552 5.032 4.480 -0.001 0.000 0.310 82 M C -1.542 174.680 176.300 -0.130 0.000 1.204 82 M CA -0.928 54.248 55.300 -0.207 0.000 0.891 82 M CB 2.235 34.687 32.600 -0.246 0.000 1.732 82 M HN 0.026 nan 8.290 nan 0.000 0.467 83 I N 2.182 122.699 120.570 -0.089 0.000 2.947 83 I HA 0.466 4.635 4.170 -0.001 0.000 0.301 83 I C -1.945 174.123 176.117 -0.082 0.000 1.453 83 I CA -0.706 60.547 61.300 -0.079 0.000 0.984 83 I CB 2.325 40.347 38.000 0.038 0.000 1.333 83 I HN 0.685 nan 8.210 nan 0.000 0.475 84 I N 6.150 126.629 120.570 -0.153 0.000 2.530 84 I HA 0.492 4.662 4.170 -0.001 0.000 0.297 84 I C -0.852 175.325 176.117 0.101 0.000 1.011 84 I CA -0.751 60.470 61.300 -0.132 0.000 1.107 84 I CB 2.025 39.746 38.000 -0.464 0.000 1.285 84 I HN 0.312 nan 8.210 nan 0.000 0.436 85 I N 4.794 125.498 120.570 0.223 0.000 2.433 85 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 85 I C -0.153 176.206 176.117 0.402 0.000 1.001 85 I CA -0.750 60.738 61.300 0.313 0.000 1.119 85 I CB 1.977 40.110 38.000 0.222 0.000 1.289 85 I HN 0.522 nan 8.210 nan 0.000 0.438 86 R N 7.223 127.916 120.500 0.323 0.000 2.204 86 R HA 0.407 4.746 4.340 -0.001 0.000 0.341 86 R C -0.493 175.768 176.300 -0.065 0.000 1.035 86 R CA -0.424 55.756 56.100 0.134 0.000 0.887 86 R CB 0.541 30.602 30.300 -0.399 0.000 1.114 86 R HN 0.438 nan 8.270 nan 0.000 0.473 87 M N 5.002 124.509 119.600 -0.156 0.000 2.232 87 M HA 0.206 4.686 4.480 -0.001 0.000 0.321 87 M C -1.689 174.462 176.300 -0.249 0.000 1.101 87 M CA -2.182 52.885 55.300 -0.387 0.000 1.181 87 M CB -0.164 31.860 32.600 -0.959 0.000 1.432 87 M HN 0.526 nan 8.290 nan 0.000 0.457 88 P HA -0.084 nan 4.420 nan 0.000 0.271 88 P C 0.460 177.771 177.300 0.018 0.000 1.228 88 P CA 0.183 63.264 63.100 -0.032 0.000 0.797 88 P CB 0.281 32.042 31.700 0.101 0.000 0.914 89 K N 1.248 121.671 120.400 0.038 0.000 2.288 89 K HA -0.071 4.249 4.320 -0.001 0.000 0.201 89 K C 0.529 177.178 176.600 0.081 0.000 1.048 89 K CA 1.350 57.657 56.287 0.032 0.000 0.956 89 K CB -0.586 31.918 32.500 0.007 0.000 0.746 89 K HN 0.552 nan 8.250 nan 0.000 0.461 90 D N 0.273 120.766 120.400 0.154 0.000 3.071 90 D HA 0.051 4.691 4.640 -0.001 0.000 0.259 90 D C -1.054 175.441 176.300 0.325 0.000 1.331 90 D CA -0.649 53.462 54.000 0.185 0.000 0.861 90 D CB -0.682 40.225 40.800 0.178 0.000 1.059 90 D HN 0.021 nan 8.370 nan 0.000 0.486 91 F N 2.049 122.021 119.950 0.037 0.000 2.518 91 F HA 0.367 4.893 4.527 -0.001 0.000 0.323 91 F C -2.362 173.388 175.800 -0.085 0.000 1.129 91 F CA -2.406 55.555 58.000 -0.065 0.000 0.920 91 F CB 1.971 40.760 39.000 -0.352 0.000 1.160 91 F HN -0.201 nan 8.300 nan 0.000 0.440 92 P HA 0.143 nan 4.420 nan 0.000 0.264 92 P C -2.638 174.342 177.300 -0.534 0.000 1.236 92 P CA -0.659 62.099 63.100 -0.571 0.000 0.811 92 P CB 0.139 31.441 31.700 -0.663 0.000 0.840 93 P HA 0.051 nan 4.420 nan 0.000 0.273 93 P C -0.424 176.801 177.300 -0.124 0.000 1.248 93 P CA 0.546 63.634 63.100 -0.021 0.000 0.817 93 P CB 0.281 31.962 31.700 -0.032 0.000 0.995 94 F N -1.329 118.669 119.950 0.079 0.000 2.598 94 F HA 0.470 4.997 4.527 -0.000 0.000 0.327 94 F C -1.687 174.083 175.800 -0.049 0.000 1.057 94 F CA -2.009 56.042 58.000 0.084 0.000 0.957 94 F CB 0.434 39.505 39.000 0.119 0.000 1.278 94 F HN 0.201 nan 8.300 nan 0.000 0.484 95 P HA 0.117 nan 4.420 nan 0.000 0.291 95 P C -1.160 175.992 177.300 -0.247 0.000 1.287 95 P CA -0.029 63.048 63.100 -0.038 0.000 0.767 95 P CB 0.340 32.041 31.700 0.002 0.000 1.290 96 Q N -1.159 118.455 119.800 -0.310 0.000 2.458 96 Q HA 0.153 4.493 4.340 -0.001 0.000 0.332 96 Q C 0.223 176.098 176.000 -0.209 0.000 0.825 96 Q CA -0.096 55.328 55.803 -0.630 0.000 1.076 96 Q CB 0.496 28.929 28.738 -0.507 0.000 1.394 96 Q HN 0.319 nan 8.270 nan 0.000 0.393 97 K N -0.404 119.949 120.400 -0.078 0.000 2.370 97 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 97 K C 0.318 176.954 176.600 0.059 0.000 1.070 97 K CA -0.218 56.077 56.287 0.014 0.000 0.998 97 K CB 0.781 33.278 32.500 -0.005 0.000 0.911 97 K HN 0.074 nan 8.250 nan 0.000 0.533 98 L N 2.444 123.744 121.223 0.128 0.000 2.529 98 L HA -0.091 4.248 4.340 -0.001 0.000 0.287 98 L C 0.193 177.052 176.870 -0.017 0.000 1.241 98 L CA 1.103 55.970 54.840 0.045 0.000 0.857 98 L CB 0.086 42.235 42.059 0.151 0.000 1.113 98 L HN -0.071 nan 8.230 nan 0.000 0.504 99 K N 3.397 123.542 120.400 -0.425 0.000 2.376 99 K HA 0.520 4.840 4.320 -0.001 0.000 0.257 99 K C -1.033 175.068 176.600 -0.830 0.000 0.939 99 K CA -0.417 55.455 56.287 -0.691 0.000 0.809 99 K CB 1.648 33.298 32.500 -1.416 0.000 1.121 99 K HN 0.167 nan 8.250 nan 0.000 0.425 100 F N 1.585 121.330 119.950 -0.341 0.000 2.541 100 F HA 0.613 5.139 4.527 -0.001 0.000 0.331 100 F C 0.630 176.465 175.800 0.058 0.000 1.057 100 F CA -0.669 57.267 58.000 -0.106 0.000 0.975 100 F CB 1.650 40.659 39.000 0.015 0.000 1.246 100 F HN 0.478 nan 8.300 nan 0.000 0.484 101 R N -0.540 120.138 120.500 0.298 0.000 2.828 101 R HA 0.346 4.686 4.340 -0.001 0.000 0.280 101 R C -1.970 174.386 176.300 0.094 0.000 1.020 101 R CA -1.091 55.159 56.100 0.250 0.000 0.855 101 R CB 1.024 31.565 30.300 0.401 0.000 1.278 101 R HN 0.593 nan 8.270 nan 0.000 0.495 102 E N 2.262 122.490 120.200 0.046 0.000 2.383 102 E HA 0.187 4.537 4.350 -0.001 0.000 0.264 102 E C -2.018 174.527 176.600 -0.092 0.000 1.050 102 E CA -1.822 54.555 56.400 -0.038 0.000 0.896 102 E CB 0.845 30.550 29.700 0.008 0.000 0.982 102 E HN 0.367 nan 8.360 nan 0.000 0.424 103 P HA 0.005 nan 4.420 nan 0.000 0.275 103 P C -1.101 176.104 177.300 -0.159 0.000 1.276 103 P CA -0.010 62.856 63.100 -0.390 0.000 0.782 103 P CB 0.425 31.554 31.700 -0.951 0.000 0.851 104 Q N 2.640 122.447 119.800 0.013 0.000 2.313 104 Q HA 0.168 4.508 4.340 -0.001 0.000 0.266 104 Q C 0.621 176.789 176.000 0.280 0.000 0.989 104 Q CA -0.276 55.616 55.803 0.148 0.000 0.890 104 Q CB 0.713 29.494 28.738 0.072 0.000 1.200 104 Q HN 0.363 nan 8.270 nan 0.000 0.396 105 R N 1.999 122.730 120.500 0.385 0.000 2.505 105 R HA -0.242 4.098 4.340 -0.001 0.000 0.274 105 R C 0.030 176.519 176.300 0.314 0.000 0.955 105 R CA 1.073 57.413 56.100 0.400 0.000 1.109 105 R CB 0.130 30.592 30.300 0.270 0.000 0.890 105 R HN 0.858 nan 8.270 nan 0.000 0.415 106 E N -0.525 119.891 120.200 0.360 0.000 3.680 106 E HA -0.306 4.044 4.350 -0.001 0.000 0.309 106 E C -0.393 176.277 176.600 0.116 0.000 0.793 106 E CA 1.602 58.155 56.400 0.255 0.000 1.083 106 E CB -0.580 29.325 29.700 0.341 0.000 1.548 106 E HN 0.824 nan 8.360 nan 0.000 0.456 107 E N 0.814 121.083 120.200 0.115 0.000 2.391 107 E HA 0.285 4.634 4.350 -0.001 0.000 0.255 107 E C -0.045 176.574 176.600 0.033 0.000 1.187 107 E CA -0.418 56.018 56.400 0.060 0.000 0.941 107 E CB 0.535 30.259 29.700 0.039 0.000 1.010 107 E HN 0.068 nan 8.360 nan 0.000 0.458 108 R N 0.838 121.353 120.500 0.026 0.000 2.349 108 R HA 0.490 4.830 4.340 -0.001 0.000 0.299 108 R C -0.128 176.171 176.300 -0.001 0.000 1.027 108 R CA -0.445 55.671 56.100 0.028 0.000 0.958 108 R CB 0.597 30.932 30.300 0.057 0.000 1.047 108 R HN 0.589 nan 8.270 nan 0.000 0.468 109 I N -1.271 119.284 120.570 -0.025 0.000 2.969 109 I HA 0.678 4.847 4.170 -0.001 0.000 0.307 109 I C -0.732 175.307 176.117 -0.131 0.000 1.149 109 I CA -1.123 60.121 61.300 -0.093 0.000 1.008 109 I CB 2.285 40.188 38.000 -0.161 0.000 1.232 109 I HN 0.756 nan 8.210 nan 0.000 0.435 110 C N 3.333 122.519 119.300 -0.190 0.000 2.712 110 C HA 0.771 5.231 4.460 -0.001 0.000 0.308 110 C C -0.505 174.286 174.990 -0.332 0.000 1.201 110 C CA -0.897 57.972 59.018 -0.249 0.000 1.554 110 C CB 0.914 28.495 27.740 -0.265 0.000 2.117 110 C HN 0.926 nan 8.230 nan 0.000 0.480 111 L N 2.934 123.948 121.223 -0.348 0.000 2.319 111 L HA 0.685 5.024 4.340 -0.001 0.000 0.280 111 L C -0.214 176.451 176.870 -0.343 0.000 1.099 111 L CA 0.316 54.941 54.840 -0.358 0.000 0.828 111 L CB 1.029 42.876 42.059 -0.353 0.000 1.150 111 L HN 0.749 nan 8.230 nan 0.000 0.442 112 V N 4.941 124.662 119.914 -0.323 0.000 2.555 112 V HA 0.713 4.832 4.120 -0.001 0.000 0.302 112 V C 0.141 176.071 176.094 -0.275 0.000 1.038 112 V CA -0.294 61.822 62.300 -0.308 0.000 0.887 112 V CB 1.809 33.471 31.823 -0.267 0.000 0.991 112 V HN 1.005 nan 8.190 nan 0.000 0.434 113 T N 1.873 116.263 114.554 -0.273 0.000 2.591 113 T HA 0.637 4.987 4.350 -0.001 0.000 0.274 113 T C -0.661 173.875 174.700 -0.273 0.000 0.945 113 T CA -0.635 61.273 62.100 -0.320 0.000 1.087 113 T CB 2.058 70.706 68.868 -0.368 0.000 1.416 113 T HN 0.590 nan 8.240 nan 0.000 0.514 114 T N 1.559 115.911 114.554 -0.338 0.000 2.894 114 T HA 0.525 4.875 4.350 -0.001 0.000 0.309 114 T C -1.193 173.261 174.700 -0.411 0.000 1.208 114 T CA -0.713 61.150 62.100 -0.396 0.000 1.016 114 T CB 1.793 70.281 68.868 -0.634 0.000 1.192 114 T HN 0.539 nan 8.240 nan 0.000 0.491 115 N N 0.721 119.252 118.700 -0.282 0.000 2.434 115 N HA 0.456 5.196 4.740 -0.001 0.000 0.272 115 N C -0.488 175.014 175.510 -0.012 0.000 1.040 115 N CA -0.392 52.587 53.050 -0.118 0.000 0.956 115 N CB 0.276 38.745 38.487 -0.032 0.000 1.108 115 N HN 0.628 nan 8.380 nan 0.000 0.481 116 F N 0.702 120.688 119.950 0.060 0.000 2.729 116 F HA 0.181 4.708 4.527 -0.001 0.000 0.315 116 F C 1.369 177.172 175.800 0.005 0.000 1.102 116 F CA -0.439 57.585 58.000 0.041 0.000 1.204 116 F CB 0.863 39.891 39.000 0.047 0.000 1.052 116 F HN 0.418 nan 8.300 nan 0.000 0.551 117 Q N 0.629 120.538 119.800 0.183 0.000 2.482 117 Q HA 0.063 4.403 4.340 -0.001 0.000 0.209 117 Q C 0.630 176.680 176.000 0.083 0.000 0.961 117 Q CA 0.543 56.403 55.803 0.095 0.000 0.945 117 Q CB -0.316 28.461 28.738 0.064 0.000 1.012 117 Q HN 0.408 nan 8.270 nan 0.000 0.515 118 T N 0.459 115.086 114.554 0.121 0.000 0.541 118 T HA -0.278 4.071 4.350 -0.001 0.000 0.774 118 T C 0.512 175.253 174.700 0.069 0.000 0.992 118 T CA 1.324 63.482 62.100 0.097 0.000 4.077 118 T CB -0.496 68.407 68.868 0.058 0.000 2.303 118 T HN 0.324 nan 8.240 nan 0.000 0.398 119 K N -0.611 119.820 120.400 0.053 0.000 3.582 119 K HA -0.132 4.188 4.320 -0.001 0.000 0.257 119 K C -0.171 176.454 176.600 0.043 0.000 1.145 119 K CA 2.888 59.199 56.287 0.039 0.000 1.005 119 K CB -1.689 30.831 32.500 0.034 0.000 1.309 119 K HN 2.128 nan 8.250 nan 0.000 0.540 120 S N -2.145 113.591 115.700 0.059 0.000 2.719 120 S HA 0.544 5.014 4.470 -0.001 0.000 0.272 120 S C -1.005 173.653 174.600 0.096 0.000 0.964 120 S CA -0.686 57.552 58.200 0.063 0.000 0.944 120 S CB 0.260 63.486 63.200 0.044 0.000 1.199 120 S HN 0.492 nan 8.310 nan 0.000 0.461 121 M N 0.672 120.329 119.600 0.095 0.000 2.644 121 M HA 0.964 5.443 4.480 -0.001 0.000 0.316 121 M C -0.354 175.973 176.300 0.045 0.000 1.200 121 M CA -1.196 54.177 55.300 0.121 0.000 0.944 121 M CB 0.854 33.542 32.600 0.147 0.000 1.691 121 M HN 1.452 nan 8.290 nan 0.000 0.471 122 S N -0.992 114.699 115.700 -0.014 0.000 2.604 122 S HA 0.559 5.029 4.470 -0.001 0.000 0.296 122 S C -0.892 173.665 174.600 -0.073 0.000 1.097 122 S CA -0.978 57.203 58.200 -0.032 0.000 0.883 122 S CB 0.400 63.588 63.200 -0.019 0.000 1.081 122 S HN 0.762 nan 8.310 nan 0.000 0.448 123 S N 2.158 117.831 115.700 -0.045 0.000 2.572 123 S HA 0.552 5.022 4.470 -0.001 0.000 0.267 123 S C -0.148 174.401 174.600 -0.085 0.000 1.361 123 S CA -0.095 58.070 58.200 -0.059 0.000 1.009 123 S CB -0.130 63.065 63.200 -0.008 0.000 0.888 123 S HN 0.737 nan 8.310 nan 0.000 0.553 124 M N 2.226 121.751 119.600 -0.125 0.000 2.310 124 M HA 0.254 4.734 4.480 -0.001 0.000 0.242 124 M C -1.454 174.724 176.300 -0.204 0.000 1.000 124 M CA -0.292 54.923 55.300 -0.143 0.000 0.970 124 M CB 1.843 34.354 32.600 -0.148 0.000 2.191 124 M HN 0.403 nan 8.290 nan 0.000 0.470 125 V N 3.298 123.082 119.914 -0.217 0.000 2.513 125 V HA 0.760 4.880 4.120 -0.001 0.000 0.299 125 V C 0.123 176.070 176.094 -0.246 0.000 1.035 125 V CA -0.047 62.056 62.300 -0.328 0.000 0.889 125 V CB 2.110 33.648 31.823 -0.475 0.000 0.988 125 V HN 0.982 nan 8.190 nan 0.000 0.440 126 S N 4.625 120.171 115.700 -0.257 0.000 2.632 126 S HA 0.348 4.818 4.470 -0.001 0.000 0.267 126 S C 0.028 174.532 174.600 -0.159 0.000 1.193 126 S CA -0.391 57.696 58.200 -0.187 0.000 1.003 126 S CB 0.888 63.970 63.200 -0.195 0.000 1.073 126 S HN 0.843 nan 8.310 nan 0.000 0.553 127 D N 0.288 120.623 120.400 -0.109 0.000 2.329 127 D HA 0.350 4.990 4.640 -0.001 0.000 0.246 127 D C -0.240 176.021 176.300 -0.065 0.000 1.111 127 D CA -0.015 53.941 54.000 -0.073 0.000 0.941 127 D CB 1.093 41.870 40.800 -0.039 0.000 1.169 127 D HN 0.596 nan 8.370 nan 0.000 0.441 128 T N 1.035 115.568 114.554 -0.035 0.000 2.918 128 T HA 0.397 4.746 4.350 -0.001 0.000 0.302 128 T C 0.052 174.773 174.700 0.035 0.000 1.045 128 T CA -0.308 61.789 62.100 -0.005 0.000 1.114 128 T CB 0.795 69.686 68.868 0.039 0.000 0.965 128 T HN 0.261 nan 8.240 nan 0.000 0.540 129 S N 0.369 116.096 115.700 0.044 0.000 2.533 129 S HA 0.447 4.917 4.470 -0.001 0.000 0.271 129 S C -0.181 174.477 174.600 0.096 0.000 1.143 129 S CA -1.026 57.240 58.200 0.110 0.000 0.891 129 S CB 0.410 63.702 63.200 0.152 0.000 1.105 129 S HN 0.949 nan 8.310 nan 0.000 0.468 130 C N 2.219 121.590 119.300 0.117 0.000 2.656 130 C HA 0.832 5.292 4.460 -0.001 0.000 0.391 130 C C 0.826 175.748 174.990 -0.114 0.000 1.300 130 C CA -0.491 58.504 59.018 -0.039 0.000 2.302 130 C CB 0.201 27.884 27.740 -0.096 0.000 2.655 130 C HN 0.868 nan 8.230 nan 0.000 0.656 131 T N 0.738 115.076 114.554 -0.361 0.000 2.993 131 T HA 0.679 5.029 4.350 -0.001 0.000 0.312 131 T C -1.378 173.123 174.700 -0.331 0.000 1.115 131 T CA -0.269 61.714 62.100 -0.194 0.000 1.027 131 T CB 0.447 69.490 68.868 0.291 0.000 1.116 131 T HN 0.560 nan 8.240 nan 0.000 0.464 132 F N 3.580 123.678 119.950 0.247 0.000 2.588 132 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 132 F C -2.083 173.423 175.800 -0.490 0.000 1.069 132 F CA -2.326 55.636 58.000 -0.064 0.000 0.931 132 F CB 1.778 40.783 39.000 0.008 0.000 1.260 132 F HN 0.353 nan 8.300 nan 0.000 0.465 133 P HA 0.094 nan 4.420 nan 0.000 0.310 133 P C -0.810 176.225 177.300 -0.443 0.000 1.309 133 P CA -0.153 62.184 63.100 -1.271 0.000 0.753 133 P CB 0.417 31.482 31.700 -1.057 0.000 1.491 134 S N -1.426 114.114 115.700 -0.267 0.000 2.288 134 S HA 0.407 4.876 4.470 -0.001 0.000 0.214 134 S C -0.579 174.082 174.600 0.101 0.000 0.720 134 S CA 0.054 58.290 58.200 0.060 0.000 0.934 134 S CB -1.295 62.103 63.200 0.331 0.000 1.349 134 S HN 0.504 nan 8.310 nan 0.000 0.382 135 S N 2.747 118.462 115.700 0.025 0.000 3.766 135 S HA -0.175 4.295 4.470 -0.001 0.000 0.630 135 S C 0.599 175.201 174.600 0.003 0.000 2.290 135 S CA 0.533 58.748 58.200 0.025 0.000 3.343 135 S CB -1.359 61.888 63.200 0.078 0.000 0.282 135 S HN 0.821 nan 8.310 nan 0.000 1.183 136 D N 2.105 122.522 120.400 0.029 0.000 2.280 136 D HA 0.021 4.661 4.640 -0.001 0.000 0.206 136 D C 1.444 177.769 176.300 0.041 0.000 0.988 136 D CA 1.926 55.944 54.000 0.028 0.000 0.886 136 D CB -0.630 40.191 40.800 0.035 0.000 0.914 136 D HN 1.345 nan 8.370 nan 0.000 0.473 137 G N -0.386 108.435 108.800 0.035 0.000 2.159 137 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.170 137 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.170 137 G C 0.900 175.966 174.900 0.277 0.000 1.007 137 G CA 0.099 45.275 45.100 0.127 0.000 0.672 137 G HN 0.160 nan 8.290 nan 0.000 0.507 138 I N 0.291 120.916 120.570 0.093 0.000 2.060 138 I HA 0.190 4.360 4.170 -0.001 0.000 0.233 138 I C 1.647 177.731 176.117 -0.055 0.000 1.054 138 I CA 0.924 62.183 61.300 -0.069 0.000 1.318 138 I CB -1.128 36.743 38.000 -0.215 0.000 1.054 138 I HN 0.097 nan 8.210 nan 0.000 0.395 139 F N -1.114 118.863 119.950 0.046 0.000 2.370 139 F HA 0.243 4.770 4.527 -0.001 0.000 0.324 139 F C -0.148 175.680 175.800 0.046 0.000 1.116 139 F CA -0.389 57.594 58.000 -0.028 0.000 1.123 139 F CB 0.537 39.450 39.000 -0.145 0.000 1.238 139 F HN -0.020 nan 8.300 nan 0.000 0.536 140 W N 0.896 121.964 121.300 -0.387 0.000 3.033 140 W HA 0.558 5.218 4.660 -0.000 0.000 0.336 140 W C -1.101 175.081 176.519 -0.562 0.000 1.173 140 W CA -1.082 55.920 57.345 -0.571 0.000 1.185 140 W CB 1.460 30.261 29.460 -1.098 0.000 1.425 140 W HN 0.207 nan 8.180 nan 0.000 0.536 141 K N 2.873 123.121 120.400 -0.254 0.000 2.130 141 K HA 0.496 4.816 4.320 -0.001 0.000 0.268 141 K C -0.386 175.852 176.600 -0.603 0.000 0.983 141 K CA -0.708 55.182 56.287 -0.662 0.000 0.893 141 K CB 1.460 33.615 32.500 -0.575 0.000 1.066 141 K HN 0.572 nan 8.250 nan 0.000 0.450 142 H N -0.253 118.233 119.070 -0.973 0.000 3.037 142 H HA 0.252 4.808 4.556 -0.001 0.000 0.355 142 H C -1.342 173.373 175.328 -1.022 0.000 1.263 142 H CA -0.963 54.657 56.048 -0.713 0.000 1.129 142 H CB 1.143 30.834 29.762 -0.119 0.000 1.861 142 H HN 0.694 nan 8.280 nan 0.000 0.546 143 W N 2.827 124.251 121.300 0.207 0.000 1.903 143 W HA 0.370 5.029 4.660 -0.001 0.000 0.349 143 W C -0.644 175.965 176.519 0.150 0.000 0.814 143 W CA -0.437 56.986 57.345 0.129 0.000 2.728 143 W CB 0.542 30.039 29.460 0.062 0.000 1.621 143 W HN 0.322 nan 8.180 nan 0.000 0.644 144 I N 1.718 122.478 120.570 0.317 0.000 2.331 144 I HA 0.100 4.270 4.170 -0.001 0.000 0.292 144 I C 0.723 176.902 176.117 0.103 0.000 0.998 144 I CA -0.508 60.868 61.300 0.126 0.000 1.267 144 I CB 1.105 39.061 38.000 -0.074 0.000 1.386 144 I HN -0.140 nan 8.210 nan 0.000 0.476 145 Q N 5.027 124.859 119.800 0.053 0.000 2.286 145 Q HA 0.153 4.493 4.340 -0.001 0.000 0.290 145 Q C -0.038 175.936 176.000 -0.043 0.000 1.049 145 Q CA 0.152 55.973 55.803 0.029 0.000 0.923 145 Q CB 0.311 29.064 28.738 0.025 0.000 1.183 145 Q HN 0.690 nan 8.270 nan 0.000 0.383 146 T N -0.435 114.080 114.554 -0.065 0.000 2.893 146 T HA 0.582 4.932 4.350 -0.001 0.000 0.293 146 T C -0.758 173.901 174.700 -0.069 0.000 1.027 146 T CA -1.233 60.758 62.100 -0.182 0.000 0.988 146 T CB 1.624 70.146 68.868 -0.576 0.000 1.043 146 T HN 0.550 nan 8.240 nan 0.000 0.461 147 K N 1.496 121.874 120.400 -0.036 0.000 2.221 147 K HA 0.570 4.890 4.320 -0.001 0.000 0.243 147 K C -1.116 175.544 176.600 0.101 0.000 0.968 147 K CA -1.061 55.258 56.287 0.053 0.000 0.846 147 K CB 0.872 33.408 32.500 0.061 0.000 1.141 147 K HN 0.426 nan 8.250 nan 0.000 0.434 148 D N 0.470 120.962 120.400 0.154 0.000 2.515 148 D HA 0.069 4.708 4.640 -0.001 0.000 0.232 148 D C 1.303 177.722 176.300 0.198 0.000 1.157 148 D CA 1.998 56.111 54.000 0.189 0.000 0.871 148 D CB 0.329 41.266 40.800 0.228 0.000 1.200 148 D HN 0.884 nan 8.370 nan 0.000 0.466 149 G N 1.510 110.445 108.800 0.225 0.000 2.199 149 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.254 149 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.254 149 G C 0.791 175.921 174.900 0.384 0.000 0.982 149 G CA 0.233 45.494 45.100 0.268 0.000 0.632 149 G HN 0.541 nan 8.290 nan 0.000 0.529 150 Q N 0.254 120.235 119.800 0.302 0.000 2.319 150 Q HA 0.554 4.894 4.340 -0.001 0.000 0.202 150 Q C 1.477 177.634 176.000 0.262 0.000 0.896 150 Q CA 0.366 56.310 55.803 0.235 0.000 0.942 150 Q CB 0.642 29.376 28.738 -0.006 0.000 1.083 150 Q HN 0.798 nan 8.270 nan 0.000 0.510 151 A N -0.061 122.977 122.820 0.365 0.000 2.406 151 A HA 0.426 4.745 4.320 -0.001 0.000 0.243 151 A C 1.240 178.971 177.584 0.245 0.000 1.082 151 A CA 0.846 53.101 52.037 0.363 0.000 0.786 151 A CB -0.124 19.069 19.000 0.321 0.000 1.029 151 A HN 0.484 nan 8.150 nan 0.000 0.495 152 G N 0.126 109.020 108.800 0.156 0.000 2.176 152 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.253 152 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.253 152 G C 0.472 175.431 174.900 0.098 0.000 0.979 152 G CA 0.395 45.557 45.100 0.104 0.000 0.641 152 G HN 1.185 nan 8.290 nan 0.000 0.530 153 S N 2.938 118.675 115.700 0.063 0.000 2.584 153 S HA 0.565 5.035 4.470 -0.001 0.000 0.273 153 S C -1.875 172.673 174.600 -0.086 0.000 1.311 153 S CA -0.636 57.519 58.200 -0.075 0.000 1.034 153 S CB 1.851 64.928 63.200 -0.204 0.000 0.939 153 S HN 0.387 nan 8.310 nan 0.000 0.513 154 P HA 0.302 nan 4.420 nan 0.000 0.279 154 P C -1.272 175.865 177.300 -0.272 0.000 1.239 154 P CA -0.417 62.579 63.100 -0.173 0.000 0.789 154 P CB 0.521 32.135 31.700 -0.142 0.000 0.933 155 L N 3.335 124.332 121.223 -0.377 0.000 2.280 155 L HA 0.374 4.714 4.340 -0.001 0.000 0.287 155 L C -0.014 176.635 176.870 -0.368 0.000 1.023 155 L CA -0.765 53.779 54.840 -0.492 0.000 0.819 155 L CB 1.788 43.311 42.059 -0.892 0.000 1.212 155 L HN 0.107 nan 8.230 nan 0.000 0.420 156 V N 2.117 121.879 119.914 -0.253 0.000 2.398 156 V HA 0.279 4.398 4.120 -0.001 0.000 0.286 156 V C 0.380 176.438 176.094 -0.061 0.000 1.026 156 V CA -0.607 61.623 62.300 -0.115 0.000 0.868 156 V CB 1.846 33.681 31.823 0.020 0.000 0.982 156 V HN 0.775 nan 8.190 nan 0.000 0.443 157 S N 3.244 118.922 115.700 -0.038 0.000 2.481 157 S HA -0.009 4.461 4.470 -0.001 0.000 0.282 157 S C 1.397 176.011 174.600 0.023 0.000 1.243 157 S CA 0.431 58.615 58.200 -0.027 0.000 1.078 157 S CB 0.757 63.929 63.200 -0.047 0.000 0.916 157 S HN 0.908 nan 8.310 nan 0.000 0.495 158 T N 4.769 119.343 114.554 0.034 0.000 2.962 158 T HA -0.057 4.293 4.350 -0.001 0.000 0.270 158 T C 1.837 176.553 174.700 0.027 0.000 1.088 158 T CA 1.356 63.499 62.100 0.072 0.000 1.127 158 T CB -0.192 68.724 68.868 0.080 0.000 0.883 158 T HN 0.735 nan 8.240 nan 0.000 0.493 159 R N 0.816 121.310 120.500 -0.009 0.000 2.064 159 R HA -0.085 4.255 4.340 -0.001 0.000 0.228 159 R C 2.014 178.269 176.300 -0.075 0.000 1.144 159 R CA 2.183 58.257 56.100 -0.043 0.000 0.932 159 R CB -0.041 30.221 30.300 -0.064 0.000 0.833 159 R HN 0.490 nan 8.270 nan 0.000 0.429 160 D N -3.049 117.278 120.400 -0.122 0.000 2.454 160 D HA 0.107 4.747 4.640 -0.001 0.000 0.214 160 D C 0.995 177.286 176.300 -0.014 0.000 1.088 160 D CA 0.876 54.778 54.000 -0.163 0.000 0.855 160 D CB 0.753 41.272 40.800 -0.469 0.000 1.025 160 D HN 0.478 nan 8.370 nan 0.000 0.502 161 G N 0.269 109.094 108.800 0.042 0.000 2.159 161 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.227 161 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.227 161 G C -0.007 175.035 174.900 0.236 0.000 0.986 161 G CA -0.221 44.940 45.100 0.102 0.000 0.651 161 G HN 0.353 nan 8.290 nan 0.000 0.523 162 F N 0.092 119.976 119.950 -0.109 0.000 2.378 162 F HA 0.603 5.130 4.527 -0.000 0.000 0.319 162 F C 1.356 177.024 175.800 -0.220 0.000 1.155 162 F CA -1.005 56.899 58.000 -0.161 0.000 1.157 162 F CB 0.768 39.700 39.000 -0.113 0.000 1.252 162 F HN -0.111 nan 8.300 nan 0.000 0.550 163 I N 2.068 122.506 120.570 -0.220 0.000 2.365 163 I HA 0.099 4.269 4.170 -0.001 0.000 0.291 163 I C 0.462 176.485 176.117 -0.158 0.000 1.004 163 I CA -0.349 60.776 61.300 -0.291 0.000 1.311 163 I CB 1.540 39.190 38.000 -0.584 0.000 1.401 163 I HN 0.415 nan 8.210 nan 0.000 0.491 164 V N 2.344 122.141 119.914 -0.196 0.000 3.176 164 V HA 0.757 4.876 4.120 -0.001 0.000 0.332 164 V C 0.297 176.263 176.094 -0.214 0.000 1.414 164 V CA 0.119 62.312 62.300 -0.178 0.000 1.133 164 V CB -0.298 31.401 31.823 -0.206 0.000 1.088 164 V HN 0.975 nan 8.190 nan 0.000 0.473 165 G N 0.908 109.561 108.800 -0.244 0.000 2.345 165 G HA2 0.380 4.340 3.960 -0.001 0.000 0.310 165 G HA3 0.380 4.340 3.960 -0.001 0.000 0.310 165 G C -1.378 173.388 174.900 -0.224 0.000 1.476 165 G CA -0.378 44.634 45.100 -0.147 0.000 0.978 165 G HN 1.106 nan 8.290 nan 0.000 0.656 166 I N -1.644 118.902 120.570 -0.040 0.000 2.465 166 I HA 0.696 4.866 4.170 -0.001 0.000 0.291 166 I C 0.170 176.340 176.117 0.089 0.000 1.014 166 I CA -1.239 60.044 61.300 -0.029 0.000 1.093 166 I CB 1.915 39.902 38.000 -0.021 0.000 1.267 166 I HN 0.710 nan 8.210 nan 0.000 0.431 167 H N 4.623 123.718 119.070 0.042 0.000 3.094 167 H HA 0.131 4.686 4.556 -0.001 0.000 0.320 167 H C -0.058 175.374 175.328 0.172 0.000 1.000 167 H CA 0.942 57.096 56.048 0.175 0.000 1.413 167 H CB 0.985 30.802 29.762 0.092 0.000 1.405 167 H HN 0.788 nan 8.280 nan 0.000 0.586 168 S N 2.860 118.227 115.700 -0.556 0.000 3.429 168 S HA 0.496 4.965 4.470 -0.001 0.000 0.237 168 S C -0.019 174.385 174.600 -0.327 0.000 1.037 168 S CA 0.203 58.273 58.200 -0.216 0.000 0.806 168 S CB 0.386 63.647 63.200 0.100 0.000 0.882 168 S HN 0.824 nan 8.310 nan 0.000 0.556 169 A N 0.845 123.367 122.820 -0.497 0.000 2.437 169 A HA 0.877 5.197 4.320 -0.001 0.000 0.292 169 A C -0.717 176.644 177.584 -0.372 0.000 1.173 169 A CA -0.530 51.211 52.037 -0.494 0.000 0.785 169 A CB 1.757 20.381 19.000 -0.627 0.000 1.351 169 A HN 0.221 nan 8.150 nan 0.000 0.431 170 S N -0.702 114.756 115.700 -0.402 0.000 2.564 170 S HA 0.541 5.011 4.470 -0.001 0.000 0.274 170 S C -0.449 174.133 174.600 -0.031 0.000 1.124 170 S CA -0.583 57.540 58.200 -0.128 0.000 0.869 170 S CB 0.927 64.068 63.200 -0.098 0.000 1.105 170 S HN 1.199 nan 8.310 nan 0.000 0.472 171 N N 1.573 120.367 118.700 0.156 0.000 2.294 171 N HA 0.164 4.904 4.740 -0.001 0.000 0.248 171 N C 0.908 176.637 175.510 0.366 0.000 1.300 171 N CA -0.094 53.042 53.050 0.143 0.000 0.925 171 N CB -0.237 38.486 38.487 0.394 0.000 1.188 171 N HN 0.475 nan 8.380 nan 0.000 0.512 172 F N -2.459 117.581 119.950 0.149 0.000 2.259 172 F HA 0.043 4.569 4.527 -0.001 0.000 0.298 172 F C 2.384 178.204 175.800 0.033 0.000 1.088 172 F CA 0.992 59.017 58.000 0.042 0.000 1.358 172 F CB -2.169 36.793 39.000 -0.064 0.000 1.040 172 F HN 0.638 nan 8.300 nan 0.000 0.505 173 T N -2.505 112.246 114.554 0.329 0.000 3.055 173 T HA 0.020 4.369 4.350 -0.001 0.000 0.265 173 T C 0.582 175.393 174.700 0.185 0.000 1.111 173 T CA 0.702 62.897 62.100 0.157 0.000 1.118 173 T CB -1.102 67.826 68.868 0.099 0.000 0.909 173 T HN 0.498 nan 8.240 nan 0.000 0.501 174 N N 0.348 119.207 118.700 0.264 0.000 2.862 174 N HA -0.141 4.599 4.740 -0.001 0.000 0.246 174 N C 0.319 175.948 175.510 0.199 0.000 1.111 174 N CA 0.683 53.879 53.050 0.243 0.000 0.688 174 N CB -1.508 37.105 38.487 0.209 0.000 1.018 174 N HN 0.727 nan 8.380 nan 0.000 0.556 175 T N -4.498 110.189 114.554 0.221 0.000 3.091 175 T HA 0.226 4.576 4.350 -0.001 0.000 0.277 175 T C -0.063 174.817 174.700 0.300 0.000 0.996 175 T CA -0.250 61.988 62.100 0.230 0.000 0.897 175 T CB 0.466 69.452 68.868 0.196 0.000 1.109 175 T HN 0.116 nan 8.240 nan 0.000 0.534 176 N N 2.011 120.845 118.700 0.224 0.000 2.336 176 N HA 0.441 5.180 4.740 -0.001 0.000 0.290 176 N C -1.742 173.693 175.510 -0.125 0.000 1.058 176 N CA -0.434 52.658 53.050 0.070 0.000 0.865 176 N CB 2.124 40.741 38.487 0.218 0.000 1.581 176 N HN 0.176 nan 8.380 nan 0.000 0.480 177 N N 1.375 119.723 118.700 -0.587 0.000 2.269 177 N HA 0.443 5.182 4.740 -0.001 0.000 0.304 177 N C -1.357 173.626 175.510 -0.878 0.000 1.072 177 N CA -0.247 52.497 53.050 -0.510 0.000 0.802 177 N CB 1.656 39.868 38.487 -0.459 0.000 1.348 177 N HN 0.360 nan 8.380 nan 0.000 0.484 178 Y N 1.011 120.990 120.300 -0.535 0.000 2.462 178 Y HA 0.518 5.068 4.550 -0.001 0.000 0.346 178 Y C -0.182 175.570 175.900 -0.247 0.000 0.976 178 Y CA -1.224 56.596 58.100 -0.467 0.000 1.044 178 Y CB 1.163 39.211 38.460 -0.687 0.000 1.230 178 Y HN 0.390 nan 8.280 nan 0.000 0.455 179 F N -1.392 118.630 119.950 0.119 0.000 2.532 179 F HA 0.772 5.299 4.527 -0.000 0.000 0.321 179 F C -0.330 175.607 175.800 0.228 0.000 1.089 179 F CA -1.295 56.776 58.000 0.119 0.000 0.926 179 F CB 1.032 40.118 39.000 0.144 0.000 1.168 179 F HN 0.319 nan 8.300 nan 0.000 0.459 180 T N 2.840 117.597 114.554 0.338 0.000 2.834 180 T HA 0.311 4.661 4.350 -0.001 0.000 0.298 180 T C 0.247 175.027 174.700 0.133 0.000 0.966 180 T CA -0.200 61.922 62.100 0.037 0.000 1.141 180 T CB 0.181 68.951 68.868 -0.163 0.000 0.905 180 T HN 0.832 nan 8.240 nan 0.000 0.535 181 S N 2.686 118.362 115.700 -0.040 0.000 2.603 181 S HA 0.403 4.872 4.470 -0.001 0.000 0.268 181 S C 0.431 174.931 174.600 -0.167 0.000 1.317 181 S CA -1.078 57.078 58.200 -0.073 0.000 1.012 181 S CB 0.444 63.491 63.200 -0.256 0.000 0.926 181 S HN 0.439 nan 8.310 nan 0.000 0.539 182 V N 3.636 123.427 119.914 -0.204 0.000 2.963 182 V HA 0.302 4.422 4.120 -0.001 0.000 0.306 182 V C -1.556 174.393 176.094 -0.242 0.000 1.077 182 V CA -1.099 60.989 62.300 -0.353 0.000 1.124 182 V CB 0.189 31.867 31.823 -0.241 0.000 0.987 182 V HN 0.868 nan 8.190 nan 0.000 0.487 183 P HA 0.323 nan 4.420 nan 0.000 0.285 183 P C -1.040 176.265 177.300 0.009 0.000 1.280 183 P CA -1.059 61.992 63.100 -0.082 0.000 0.862 183 P CB 1.337 33.002 31.700 -0.059 0.000 1.153 184 K N 1.287 121.699 120.400 0.021 0.000 2.469 184 K HA -0.021 4.298 4.320 -0.001 0.000 0.274 184 K C 0.574 177.203 176.600 0.048 0.000 0.983 184 K CA 0.521 56.831 56.287 0.040 0.000 0.974 184 K CB -0.743 31.775 32.500 0.030 0.000 0.913 184 K HN 0.491 nan 8.250 nan 0.000 0.493 185 N N 1.903 120.633 118.700 0.051 0.000 2.708 185 N HA -0.278 4.462 4.740 -0.001 0.000 0.249 185 N C 0.189 175.699 175.510 0.001 0.000 1.097 185 N CA 0.442 53.505 53.050 0.023 0.000 0.710 185 N CB -1.109 37.376 38.487 -0.004 0.000 1.032 185 N HN 0.487 nan 8.380 nan 0.000 0.551 186 F N 1.085 120.954 119.950 -0.135 0.000 2.102 186 F HA -0.057 4.470 4.527 -0.001 0.000 0.298 186 F C 2.403 178.030 175.800 -0.289 0.000 1.105 186 F CA 1.451 59.305 58.000 -0.244 0.000 1.239 186 F CB -0.032 38.800 39.000 -0.280 0.000 0.991 186 F HN 0.120 nan 8.300 nan 0.000 0.474 187 M N -0.069 119.448 119.600 -0.137 0.000 2.080 187 M HA -0.243 4.236 4.480 -0.001 0.000 0.260 187 M C 2.212 178.362 176.300 -0.250 0.000 1.068 187 M CA 1.936 57.103 55.300 -0.223 0.000 1.109 187 M CB -1.072 31.519 32.600 -0.015 0.000 1.342 187 M HN 0.174 nan 8.290 nan 0.000 0.405 188 E N 0.945 121.053 120.200 -0.153 0.000 2.070 188 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 188 E C 1.779 178.266 176.600 -0.188 0.000 1.004 188 E CA 1.314 57.643 56.400 -0.118 0.000 0.805 188 E CB -0.551 29.105 29.700 -0.073 0.000 0.744 188 E HN 0.349 nan 8.360 nan 0.000 0.451 189 L N -0.014 121.025 121.223 -0.306 0.000 2.187 189 L HA -0.083 4.257 4.340 -0.001 0.000 0.213 189 L C 1.832 178.415 176.870 -0.478 0.000 1.100 189 L CA 1.585 56.188 54.840 -0.395 0.000 0.765 189 L CB -0.249 41.489 42.059 -0.534 0.000 0.904 189 L HN 0.263 nan 8.230 nan 0.000 0.437 190 L N -1.342 119.548 121.223 -0.555 0.000 2.375 190 L HA -0.017 4.322 4.340 -0.001 0.000 0.215 190 L C 2.077 178.947 176.870 -0.000 0.000 1.108 190 L CA 1.098 55.664 54.840 -0.456 0.000 0.830 190 L CB -0.561 41.008 42.059 -0.816 0.000 0.959 190 L HN 0.485 nan 8.230 nan 0.000 0.457 191 T N -5.196 109.357 114.554 -0.002 0.000 3.056 191 T HA 0.076 4.425 4.350 -0.001 0.000 0.241 191 T C 0.876 175.630 174.700 0.091 0.000 1.006 191 T CA -0.202 61.966 62.100 0.113 0.000 1.115 191 T CB -0.226 68.700 68.868 0.096 0.000 0.939 191 T HN -0.024 nan 8.240 nan 0.000 0.462 192 N N 3.655 122.373 118.700 0.031 0.000 2.508 192 N HA 0.220 4.959 4.740 -0.001 0.000 0.253 192 N C 0.126 175.672 175.510 0.060 0.000 1.145 192 N CA -0.214 52.858 53.050 0.037 0.000 0.973 192 N CB 0.676 39.166 38.487 0.004 0.000 1.305 192 N HN 0.659 nan 8.380 nan 0.000 0.506 193 Q N 0.052 119.924 119.800 0.120 0.000 2.892 193 Q HA 0.037 4.376 4.340 -0.001 0.000 0.237 193 Q C -0.036 176.043 176.000 0.133 0.000 1.157 193 Q CA 0.720 56.634 55.803 0.185 0.000 0.939 193 Q CB 0.214 29.088 28.738 0.226 0.000 1.715 193 Q HN 0.317 nan 8.270 nan 0.000 0.451 194 E N 0.332 120.573 120.200 0.069 0.000 2.684 194 E HA 0.261 4.610 4.350 -0.001 0.000 0.204 194 E C 1.266 177.860 176.600 -0.011 0.000 0.900 194 E CA 0.911 57.332 56.400 0.035 0.000 1.481 194 E CB -0.185 29.527 29.700 0.020 0.000 1.468 194 E HN 0.438 nan 8.360 nan 0.000 0.778 195 A N 0.763 123.563 122.820 -0.033 0.000 2.235 195 A HA 0.038 4.357 4.320 -0.001 0.000 0.208 195 A C 0.501 178.027 177.584 -0.098 0.000 1.172 195 A CA 0.194 52.190 52.037 -0.069 0.000 0.786 195 A CB -0.353 18.604 19.000 -0.072 0.000 0.804 195 A HN 0.151 nan 8.150 nan 0.000 0.479 196 Q N 0.215 119.956 119.800 -0.097 0.000 2.295 196 Q HA 0.256 4.596 4.340 -0.001 0.000 0.259 196 Q C -0.181 175.543 176.000 -0.460 0.000 0.976 196 Q CA 0.037 55.700 55.803 -0.233 0.000 0.923 196 Q CB 0.666 29.345 28.738 -0.097 0.000 1.185 196 Q HN 0.509 nan 8.270 nan 0.000 0.410 197 Q N 3.805 123.061 119.800 -0.907 0.000 2.721 197 Q HA 0.148 4.487 4.340 -0.001 0.000 0.257 197 Q C -1.417 174.200 176.000 -0.638 0.000 1.070 197 Q CA -0.519 54.899 55.803 -0.642 0.000 0.910 197 Q CB 0.492 28.871 28.738 -0.599 0.000 1.163 197 Q HN 0.553 nan 8.270 nan 0.000 0.501 198 W N 2.403 123.604 121.300 -0.165 0.000 2.158 198 W HA 0.307 4.967 4.660 -0.000 0.000 0.339 198 W C 0.500 176.962 176.519 -0.094 0.000 1.294 198 W CA -0.094 57.194 57.345 -0.096 0.000 1.231 198 W CB 0.580 30.025 29.460 -0.024 0.000 1.143 198 W HN 0.337 nan 8.180 nan 0.000 0.571 199 V N -0.727 119.298 119.914 0.185 0.000 3.203 199 V HA 0.884 5.003 4.120 -0.001 0.000 0.305 199 V C -0.590 175.585 176.094 0.134 0.000 1.361 199 V CA -0.987 61.372 62.300 0.099 0.000 1.066 199 V CB 1.613 33.444 31.823 0.013 0.000 1.085 199 V HN 0.713 nan 8.190 nan 0.000 0.456 200 S N -0.919 114.845 115.700 0.106 0.000 2.537 200 S HA 0.764 5.234 4.470 -0.001 0.000 0.270 200 S C 0.484 175.139 174.600 0.092 0.000 1.142 200 S CA 0.363 58.619 58.200 0.093 0.000 0.870 200 S CB 1.069 64.316 63.200 0.078 0.000 1.112 200 S HN 3.011 nan 8.310 nan 0.000 0.466 201 G N 0.714 109.558 108.800 0.074 0.000 2.179 201 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 201 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 201 G C 0.041 174.986 174.900 0.075 0.000 0.977 201 G CA 0.157 45.299 45.100 0.070 0.000 0.641 201 G HN 1.330 nan 8.290 nan 0.000 0.533 202 W N 2.108 123.355 121.300 -0.088 0.000 2.148 202 W HA 0.610 5.270 4.660 -0.001 0.000 0.347 202 W C 0.761 177.250 176.519 -0.050 0.000 1.288 202 W CA 0.555 57.855 57.345 -0.076 0.000 1.252 202 W CB 0.408 29.802 29.460 -0.110 0.000 1.156 202 W HN 0.598 nan 8.180 nan 0.000 0.580 203 R N 4.132 123.821 120.500 -1.352 0.000 2.733 203 R HA 0.540 4.880 4.340 -0.001 0.000 0.272 203 R C -2.191 173.191 176.300 -1.531 0.000 1.029 203 R CA -0.990 54.440 56.100 -1.116 0.000 0.888 203 R CB 0.675 30.730 30.300 -0.408 0.000 1.251 203 R HN 0.587 nan 8.270 nan 0.000 0.464 204 L N 2.694 123.419 121.223 -0.830 0.000 2.276 204 L HA 0.404 4.744 4.340 -0.001 0.000 0.286 204 L C -0.093 176.630 176.870 -0.245 0.000 1.024 204 L CA -0.565 54.016 54.840 -0.432 0.000 0.826 204 L CB 1.384 43.371 42.059 -0.119 0.000 1.211 204 L HN 0.798 nan 8.230 nan 0.000 0.422 205 N N 2.656 121.240 118.700 -0.195 0.000 3.040 205 N HA 0.575 5.314 4.740 -0.001 0.000 0.305 205 N C -0.650 174.805 175.510 -0.092 0.000 1.611 205 N CA -0.457 52.517 53.050 -0.127 0.000 1.049 205 N CB 0.963 39.383 38.487 -0.112 0.000 1.342 205 N HN 0.540 nan 8.380 nan 0.000 0.497 206 A N 0.878 123.643 122.820 -0.093 0.000 2.556 206 A HA 0.317 4.636 4.320 -0.001 0.000 0.294 206 A C -0.804 176.729 177.584 -0.085 0.000 1.091 206 A CA -0.789 51.193 52.037 -0.092 0.000 0.704 206 A CB 1.275 20.206 19.000 -0.115 0.000 1.300 206 A HN 0.529 nan 8.150 nan 0.000 0.406 207 D N 0.185 120.535 120.400 -0.083 0.000 2.615 207 D HA 0.357 4.997 4.640 -0.001 0.000 0.236 207 D C -0.148 176.087 176.300 -0.109 0.000 1.233 207 D CA 0.404 54.370 54.000 -0.057 0.000 0.829 207 D CB 0.453 41.243 40.800 -0.017 0.000 1.024 207 D HN 0.474 nan 8.370 nan 0.000 0.490 208 S N -0.613 114.968 115.700 -0.199 0.000 2.622 208 S HA 0.470 4.940 4.470 -0.001 0.000 0.275 208 S C -2.139 172.252 174.600 -0.349 0.000 1.112 208 S CA -0.381 57.598 58.200 -0.369 0.000 0.837 208 S CB 1.386 64.205 63.200 -0.636 0.000 1.082 208 S HN 0.392 nan 8.310 nan 0.000 0.456 209 V N 2.821 122.485 119.914 -0.417 0.000 3.167 209 V HA 0.693 4.813 4.120 -0.001 0.000 0.293 209 V C -2.316 173.490 176.094 -0.480 0.000 1.379 209 V CA -0.810 61.187 62.300 -0.505 0.000 1.019 209 V CB 1.779 33.129 31.823 -0.788 0.000 1.115 209 V HN 0.885 nan 8.190 nan 0.000 0.442 210 L N 5.782 126.748 121.223 -0.429 0.000 2.265 210 L HA 0.673 5.013 4.340 -0.001 0.000 0.288 210 L C -0.506 176.221 176.870 -0.238 0.000 1.058 210 L CA 0.084 54.786 54.840 -0.230 0.000 0.809 210 L CB 1.110 43.085 42.059 -0.139 0.000 1.179 210 L HN 0.645 nan 8.230 nan 0.000 0.429 211 W N 1.373 122.714 121.300 0.069 0.000 2.950 211 W HA 0.391 5.051 4.660 -0.001 0.000 0.340 211 W C 1.016 177.563 176.519 0.047 0.000 1.139 211 W CA -1.084 56.265 57.345 0.006 0.000 1.188 211 W CB 2.085 31.506 29.460 -0.065 0.000 1.426 211 W HN 0.614 nan 8.180 nan 0.000 0.531 212 G N 1.353 110.271 108.800 0.196 0.000 2.481 212 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.328 212 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.328 212 G C 1.046 176.130 174.900 0.307 0.000 0.890 212 G CA 1.848 47.034 45.100 0.143 0.000 0.833 212 G HN 1.717 nan 8.290 nan 0.000 0.509 213 G N -2.123 106.837 108.800 0.265 0.000 2.307 213 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.210 213 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.210 213 G C 0.222 175.196 174.900 0.123 0.000 1.005 213 G CA 0.419 45.614 45.100 0.159 0.000 0.634 213 G HN 1.108 nan 8.290 nan 0.000 0.496 214 H N 0.439 119.592 119.070 0.139 0.000 2.595 214 H HA 0.592 5.148 4.556 -0.000 0.000 0.346 214 H C -0.189 175.178 175.328 0.065 0.000 1.181 214 H CA -0.600 55.486 56.048 0.064 0.000 1.242 214 H CB 1.886 31.616 29.762 -0.054 0.000 1.652 214 H HN 0.186 nan 8.280 nan 0.000 0.548 215 K N 1.432 121.921 120.400 0.149 0.000 2.205 215 K HA 0.354 4.674 4.320 -0.001 0.000 0.279 215 K C -1.255 175.377 176.600 0.054 0.000 1.027 215 K CA -0.466 55.835 56.287 0.023 0.000 0.932 215 K CB 0.836 33.337 32.500 0.000 0.000 1.032 215 K HN 0.276 nan 8.250 nan 0.000 0.466 216 V N 5.334 125.213 119.914 -0.058 0.000 2.531 216 V HA 0.411 4.531 4.120 -0.001 0.000 0.301 216 V C -1.045 175.001 176.094 -0.080 0.000 1.034 216 V CA -0.840 61.502 62.300 0.070 0.000 0.865 216 V CB 1.022 33.011 31.823 0.277 0.000 0.995 216 V HN 0.591 nan 8.190 nan 0.000 0.424 217 F N 4.169 124.121 119.950 0.003 0.000 2.450 217 F HA 0.503 5.029 4.527 -0.001 0.000 0.332 217 F C 1.172 176.991 175.800 0.032 0.000 1.093 217 F CA -1.279 56.729 58.000 0.013 0.000 1.003 217 F CB 1.643 40.653 39.000 0.016 0.000 1.151 217 F HN 0.329 nan 8.300 nan 0.000 0.474 218 M N 0.847 120.546 119.600 0.164 0.000 2.700 218 M HA 0.004 4.484 4.480 -0.001 0.000 0.249 218 M C -0.014 176.374 176.300 0.147 0.000 1.082 218 M CA 0.544 55.902 55.300 0.097 0.000 1.077 218 M CB -1.914 30.728 32.600 0.070 0.000 1.477 218 M HN 0.614 nan 8.290 nan 0.000 0.529 219 S N -1.464 114.371 115.700 0.224 0.000 2.565 219 S HA 0.409 4.879 4.470 -0.001 0.000 0.274 219 S C -0.749 173.888 174.600 0.062 0.000 1.144 219 S CA -1.292 57.031 58.200 0.205 0.000 0.849 219 S CB 2.255 65.523 63.200 0.113 0.000 1.103 219 S HN 0.187 nan 8.310 nan 0.000 0.455 220 K N 2.156 122.418 120.400 -0.231 0.000 2.448 220 K HA 0.275 4.595 4.320 -0.001 0.000 0.278 220 K C -1.517 174.941 176.600 -0.237 0.000 1.009 220 K CA -1.101 54.887 56.287 -0.499 0.000 0.995 220 K CB 0.137 32.161 32.500 -0.792 0.000 0.917 220 K HN 0.538 nan 8.250 nan 0.000 0.481 221 P HA -0.040 nan 4.420 nan 0.000 0.300 221 P C -0.422 176.820 177.300 -0.097 0.000 1.294 221 P CA -0.092 62.921 63.100 -0.146 0.000 0.757 221 P CB 0.352 31.935 31.700 -0.195 0.000 1.377 236 N N 1.149 119.752 118.700 -0.161 0.000 2.326 236 N HA 0.266 5.006 4.740 -0.001 0.000 0.239 236 N C -1.047 174.415 175.510 -0.080 0.000 1.301 236 N CA -0.528 52.393 53.050 -0.214 0.000 0.909 236 N CB 0.078 38.143 38.487 -0.703 0.000 1.156 236 N HN 0.492 nan 8.380 nan 0.000 0.462 237 E N 0.061 120.294 120.200 0.056 0.000 2.366 237 E HA 0.169 4.519 4.350 -0.001 0.000 0.266 237 E C -0.453 176.178 176.600 0.051 0.000 1.051 237 E CA -0.646 55.857 56.400 0.171 0.000 0.884 237 E CB 0.483 30.375 29.700 0.320 0.000 1.006 237 E HN 0.321 nan 8.360 nan 0.000 0.417 238 L N 1.949 123.156 121.223 -0.027 0.000 2.492 238 L HA 0.150 4.489 4.340 -0.001 0.000 0.280 238 L C 0.314 176.765 176.870 -0.698 0.000 1.240 238 L CA 0.022 54.679 54.840 -0.306 0.000 0.831 238 L CB 0.239 42.062 42.059 -0.394 0.000 1.100 238 L HN 0.646 nan 8.230 nan 0.000 0.505 239 V N -0.504 119.163 119.914 -0.412 0.000 3.242 239 V HA 0.568 4.688 4.120 -0.001 0.000 0.298 239 V C -1.432 174.636 176.094 -0.043 0.000 1.352 239 V CA -1.043 61.032 62.300 -0.376 0.000 1.052 239 V CB 1.746 33.227 31.823 -0.569 0.000 1.101 239 V HN 0.676 nan 8.190 nan 0.000 0.446 240 Y N -0.549 119.635 120.300 -0.193 0.000 2.512 240 Y HA 0.870 5.419 4.550 -0.001 0.000 0.348 240 Y C -0.146 175.695 175.900 -0.100 0.000 0.990 240 Y CA -0.901 57.160 58.100 -0.065 0.000 1.033 240 Y CB 1.935 40.364 38.460 -0.052 0.000 1.259 240 Y HN 0.651 nan 8.280 nan 0.000 0.461 241 S N 3.239 118.803 115.700 -0.227 0.000 2.528 241 S HA 0.207 4.676 4.470 -0.001 0.000 0.277 241 S C -0.325 174.064 174.600 -0.352 0.000 1.297 241 S CA -0.636 57.301 58.200 -0.438 0.000 1.052 241 S CB 0.635 63.294 63.200 -0.902 0.000 0.917 241 S HN 0.692 nan 8.310 nan 0.000 0.492 242 Q N 0.000 119.665 119.800 -0.226 0.000 2.315 242 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 242 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 242 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481