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 3hkq_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.359 175.328 0.051 0.000 0.993 4 H CA 0.000 56.061 56.048 0.022 0.000 1.023 4 H CB 0.000 29.764 29.762 0.004 0.000 1.292 5 W N 2.036 123.305 121.300 -0.052 0.000 2.150 5 W HA 0.576 5.246 4.660 0.017 0.000 0.341 5 W C -0.274 176.251 176.519 0.010 0.000 1.276 5 W CA 0.257 57.563 57.345 -0.065 0.000 1.238 5 W CB -0.213 29.036 29.460 -0.351 0.000 1.128 5 W HN 0.761 nan 8.180 nan 0.000 0.581 6 G N 1.158 110.108 108.800 0.250 0.000 2.694 6 G HA2 0.388 4.359 3.960 0.019 0.000 0.246 6 G HA3 0.388 4.359 3.960 0.019 0.000 0.246 6 G C -1.801 173.089 174.900 -0.017 0.000 1.205 6 G CA -0.663 44.398 45.100 -0.065 0.000 0.891 6 G HN 0.453 nan 8.290 nan 0.000 0.515 7 Y N 0.683 121.010 120.300 0.044 0.000 2.675 7 Y HA 0.449 5.010 4.550 0.019 0.000 0.248 7 Y C 1.519 177.374 175.900 -0.074 0.000 1.161 7 Y CA -0.231 57.882 58.100 0.021 0.000 1.203 7 Y CB 1.024 39.481 38.460 -0.006 0.000 1.262 7 Y HN 0.660 nan 8.280 nan 0.000 0.544 8 G N -0.004 108.816 108.800 0.032 0.000 2.588 8 G HA2 0.089 4.060 3.960 0.019 0.000 0.281 8 G HA3 0.089 4.060 3.960 0.019 0.000 0.281 8 G C 0.980 175.884 174.900 0.008 0.000 1.236 8 G CA -0.311 44.803 45.100 0.025 0.000 0.969 8 G HN -0.051 nan 8.290 nan 0.000 0.504 9 K N -0.754 119.636 120.400 -0.016 0.000 2.209 9 K HA -0.089 4.242 4.320 0.019 0.000 0.204 9 K C 1.889 178.352 176.600 -0.228 0.000 1.048 9 K CA 1.302 57.507 56.287 -0.137 0.000 0.940 9 K CB -0.160 32.199 32.500 -0.235 0.000 0.729 9 K HN 0.644 nan 8.250 nan 0.000 0.451 10 H N -0.915 118.118 119.070 -0.061 0.000 2.592 10 H HA 0.072 4.639 4.556 0.018 0.000 0.265 10 H C 0.659 175.640 175.328 -0.579 0.000 0.955 10 H CA 0.805 56.689 56.048 -0.273 0.000 1.175 10 H CB 0.308 29.968 29.762 -0.170 0.000 1.433 10 H HN 0.293 nan 8.280 nan 0.000 0.537 11 N N -0.430 118.177 118.700 -0.155 0.000 2.167 11 N HA 0.109 4.860 4.740 0.019 0.000 0.234 11 N C 0.657 176.285 175.510 0.196 0.000 1.312 11 N CA 0.195 53.222 53.050 -0.038 0.000 0.861 11 N CB -0.039 38.464 38.487 0.027 0.000 1.217 11 N HN 0.155 nan 8.380 nan 0.000 0.504 12 G N 1.322 110.189 108.800 0.111 0.000 2.588 12 G HA2 0.296 4.267 3.960 0.019 0.000 0.278 12 G HA3 0.296 4.267 3.960 0.019 0.000 0.278 12 G C -1.472 173.045 174.900 -0.637 0.000 1.307 12 G CA -1.128 43.925 45.100 -0.079 0.000 1.016 12 G HN -0.081 nan 8.290 nan 0.000 0.503 13 P HA -0.159 nan 4.420 nan 0.000 0.218 13 P C 1.288 178.090 177.300 -0.829 0.000 1.150 13 P CA 1.482 63.485 63.100 -1.828 0.000 0.841 13 P CB 0.166 31.180 31.700 -1.143 0.000 0.784 14 E N -2.363 117.555 120.200 -0.470 0.000 2.347 14 E HA -0.147 4.215 4.350 0.019 0.000 0.196 14 E C 1.660 178.131 176.600 -0.216 0.000 1.008 14 E CA 0.984 57.208 56.400 -0.293 0.000 0.852 14 E CB -0.849 28.661 29.700 -0.317 0.000 0.783 14 E HN 0.529 nan 8.360 nan 0.000 0.505 15 H N -1.828 117.181 119.070 -0.103 0.000 2.654 15 H HA 0.051 4.619 4.556 0.018 0.000 0.264 15 H C 0.863 176.240 175.328 0.083 0.000 0.954 15 H CA 0.224 56.269 56.048 -0.006 0.000 1.199 15 H CB 0.099 29.878 29.762 0.028 0.000 1.446 15 H HN 0.226 nan 8.280 nan 0.000 0.516 16 W N 1.994 123.351 121.300 0.095 0.000 2.325 16 W HA -0.185 4.486 4.660 0.018 0.000 0.299 16 W C 2.458 179.029 176.519 0.087 0.000 1.215 16 W CA 1.527 58.928 57.345 0.094 0.000 1.244 16 W CB -1.355 28.115 29.460 0.017 0.000 1.140 16 W HN 0.575 nan 8.180 nan 0.000 0.523 17 H N -0.677 118.554 119.070 0.269 0.000 2.489 17 H HA -0.044 4.523 4.556 0.018 0.000 0.295 17 H C 1.798 177.182 175.328 0.094 0.000 1.082 17 H CA 1.889 58.033 56.048 0.159 0.000 1.295 17 H CB -0.663 29.146 29.762 0.079 0.000 1.380 17 H HN 0.053 nan 8.280 nan 0.000 0.548 18 K N -0.085 119.981 120.400 -0.557 0.000 2.097 18 K HA -0.099 4.232 4.320 0.019 0.000 0.205 18 K C 1.036 177.505 176.600 -0.219 0.000 1.050 18 K CA 1.657 57.725 56.287 -0.365 0.000 0.938 18 K CB 0.123 32.425 32.500 -0.330 0.000 0.718 18 K HN 0.358 nan 8.250 nan 0.000 0.442 19 D N -1.248 118.993 120.400 -0.265 0.000 2.355 19 D HA 0.056 4.707 4.640 0.019 0.000 0.206 19 D C -0.505 175.260 176.300 -0.891 0.000 1.010 19 D CA 0.573 54.226 54.000 -0.578 0.000 0.875 19 D CB 0.458 40.806 40.800 -0.754 0.000 0.966 19 D HN -0.005 nan 8.370 nan 0.000 0.512 20 F N 0.449 120.374 119.950 -0.043 0.000 2.686 20 F HA 0.289 4.828 4.527 0.020 0.000 0.365 20 F C -1.715 174.104 175.800 0.030 0.000 1.196 20 F CA -1.964 56.017 58.000 -0.032 0.000 1.198 20 F CB 1.655 40.598 39.000 -0.096 0.000 1.454 20 F HN -0.191 nan 8.300 nan 0.000 0.539 21 P HA -0.218 nan 4.420 nan 0.000 0.220 21 P C 1.811 179.191 177.300 0.133 0.000 1.144 21 P CA 1.331 64.510 63.100 0.132 0.000 0.800 21 P CB 0.682 32.426 31.700 0.074 0.000 0.772 22 I N -0.590 120.059 120.570 0.132 0.000 2.850 22 I HA -0.172 4.010 4.170 0.019 0.000 0.266 22 I C 2.058 178.243 176.117 0.114 0.000 1.257 22 I CA 0.628 61.991 61.300 0.104 0.000 1.465 22 I CB -0.231 37.822 38.000 0.088 0.000 1.091 22 I HN -0.120 nan 8.210 nan 0.000 0.467 23 A N 0.501 123.417 122.820 0.161 0.000 2.076 23 A HA -0.206 4.125 4.320 0.019 0.000 0.220 23 A C 1.949 179.601 177.584 0.113 0.000 1.160 23 A CA 1.419 53.557 52.037 0.169 0.000 0.653 23 A CB -0.317 18.843 19.000 0.268 0.000 0.801 23 A HN 0.475 nan 8.150 nan 0.000 0.455 24 K N -0.123 120.331 120.400 0.089 0.000 2.498 24 K HA 0.244 4.575 4.320 0.019 0.000 0.207 24 K C 0.930 177.553 176.600 0.038 0.000 1.033 24 K CA 0.074 56.384 56.287 0.037 0.000 1.138 24 K CB 0.570 33.070 32.500 0.000 0.000 0.860 24 K HN 0.386 nan 8.250 nan 0.000 0.490 25 G N 1.075 109.909 108.800 0.056 0.000 2.570 25 G HA2 -0.100 3.871 3.960 0.019 0.000 0.276 25 G HA3 -0.100 3.871 3.960 0.019 0.000 0.276 25 G C 0.509 175.438 174.900 0.048 0.000 1.346 25 G CA -0.249 44.882 45.100 0.052 0.000 1.034 25 G HN 0.191 nan 8.290 nan 0.000 0.512 26 E N -0.448 119.783 120.200 0.051 0.000 2.299 26 E HA -0.054 4.307 4.350 0.019 0.000 0.193 26 E C 1.043 177.687 176.600 0.074 0.000 0.998 26 E CA 0.364 56.796 56.400 0.053 0.000 0.851 26 E CB 0.102 29.830 29.700 0.047 0.000 0.795 26 E HN 0.570 nan 8.360 nan 0.000 0.492 27 R N 0.908 121.463 120.500 0.092 0.000 2.701 27 R HA 0.307 4.658 4.340 0.019 0.000 0.281 27 R C -0.358 176.039 176.300 0.163 0.000 1.367 27 R CA -0.559 55.622 56.100 0.136 0.000 1.510 27 R CB 0.381 30.764 30.300 0.138 0.000 1.306 27 R HN -0.161 nan 8.270 nan 0.000 0.682 28 Q N 0.892 120.773 119.800 0.136 0.000 2.260 28 Q HA 0.409 4.760 4.340 0.019 0.000 0.242 28 Q C -0.402 175.691 176.000 0.155 0.000 0.932 28 Q CA -0.152 55.732 55.803 0.136 0.000 0.891 28 Q CB 2.095 30.889 28.738 0.093 0.000 1.222 28 Q HN 0.359 nan 8.270 nan 0.000 0.453 29 S N 1.722 117.507 115.700 0.142 0.000 2.599 29 S HA 0.651 5.132 4.470 0.019 0.000 0.294 29 S C -2.366 172.205 174.600 -0.048 0.000 1.094 29 S CA -1.114 57.109 58.200 0.038 0.000 0.931 29 S CB 2.134 65.359 63.200 0.043 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.504 nan 4.420 nan 0.000 0.293 30 P C -0.951 176.150 177.300 -0.332 0.000 1.304 30 P CA -0.405 62.330 63.100 -0.609 0.000 0.767 30 P CB 0.546 31.710 31.700 -0.893 0.000 1.247 31 V N -4.484 115.215 119.914 -0.358 0.000 3.159 31 V HA 0.558 4.689 4.120 0.019 0.000 0.308 31 V C -1.002 174.996 176.094 -0.161 0.000 1.190 31 V CA -1.090 61.067 62.300 -0.238 0.000 1.037 31 V CB 1.495 33.089 31.823 -0.381 0.000 1.060 31 V HN 0.449 nan 8.190 nan 0.000 0.437 32 D N 0.946 121.257 120.400 -0.148 0.000 2.264 32 D HA 0.523 5.174 4.640 0.019 0.000 0.250 32 D C -0.638 175.550 176.300 -0.187 0.000 1.113 32 D CA -0.148 53.779 54.000 -0.123 0.000 0.871 32 D CB 1.149 41.886 40.800 -0.104 0.000 1.167 32 D HN 0.560 nan 8.370 nan 0.000 0.447 33 I N 3.535 123.972 120.570 -0.222 0.000 2.291 33 I HA 0.151 4.332 4.170 0.019 0.000 0.290 33 I C -0.079 175.820 176.117 -0.364 0.000 1.050 33 I CA -0.451 60.620 61.300 -0.383 0.000 1.245 33 I CB 1.030 38.637 38.000 -0.655 0.000 1.405 33 I HN 0.339 nan 8.210 nan 0.000 0.478 34 D N 3.886 124.128 120.400 -0.263 0.000 2.393 34 D HA 0.090 4.741 4.640 0.019 0.000 0.232 34 D C 1.534 177.709 176.300 -0.209 0.000 1.192 34 D CA -0.018 53.877 54.000 -0.174 0.000 0.882 34 D CB 0.903 41.654 40.800 -0.083 0.000 1.038 34 D HN 0.672 nan 8.370 nan 0.000 0.499 35 T N 1.010 115.402 114.554 -0.269 0.000 2.897 35 T HA -0.225 4.136 4.350 0.019 0.000 0.271 35 T C 1.288 175.840 174.700 -0.247 0.000 1.084 35 T CA 1.043 62.998 62.100 -0.242 0.000 1.123 35 T CB -0.230 68.514 68.868 -0.207 0.000 0.865 35 T HN 0.493 nan 8.240 nan 0.000 0.496 36 H N 0.251 119.323 119.070 0.004 0.000 2.539 36 H HA 0.258 4.826 4.556 0.019 0.000 0.269 36 H C 1.294 176.621 175.328 -0.002 0.000 0.980 36 H CA 0.837 56.891 56.048 0.010 0.000 1.152 36 H CB 0.282 30.046 29.762 0.003 0.000 1.407 36 H HN 0.467 nan 8.280 nan 0.000 0.564 37 T N -0.602 113.983 114.554 0.052 0.000 2.959 37 T HA 0.269 4.630 4.350 0.019 0.000 0.254 37 T C 1.118 175.826 174.700 0.013 0.000 1.003 37 T CA 0.046 62.163 62.100 0.028 0.000 0.950 37 T CB 0.512 69.380 68.868 0.001 0.000 1.090 37 T HN 0.301 nan 8.240 nan 0.000 0.503 38 A N 2.003 124.824 122.820 0.002 0.000 2.462 38 A HA 0.544 4.875 4.320 0.019 0.000 0.243 38 A C 0.169 177.782 177.584 0.049 0.000 1.076 38 A CA -0.100 51.960 52.037 0.037 0.000 0.773 38 A CB 0.203 19.258 19.000 0.092 0.000 1.010 38 A HN 0.160 nan 8.150 nan 0.000 0.493 39 K N 1.805 122.236 120.400 0.052 0.000 2.213 39 K HA 0.356 4.687 4.320 0.019 0.000 0.270 39 K C -0.924 175.695 176.600 0.030 0.000 1.002 39 K CA -0.538 55.774 56.287 0.041 0.000 0.868 39 K CB 0.374 32.890 32.500 0.026 0.000 1.093 39 K HN 0.558 nan 8.250 nan 0.000 0.454 40 Y N 3.206 123.452 120.300 -0.090 0.000 2.544 40 Y HA 0.184 4.744 4.550 0.018 0.000 0.330 40 Y C -0.524 175.329 175.900 -0.078 0.000 1.136 40 Y CA 0.096 58.115 58.100 -0.135 0.000 1.417 40 Y CB 0.589 38.966 38.460 -0.139 0.000 1.229 40 Y HN 0.645 nan 8.280 nan 0.000 0.532 41 D N 9.155 129.132 120.400 -0.706 0.000 2.464 41 D HA 0.255 4.906 4.640 0.019 0.000 0.243 41 D C -2.033 173.782 176.300 -0.808 0.000 1.104 41 D CA -2.338 51.309 54.000 -0.588 0.000 0.883 41 D CB 1.414 42.063 40.800 -0.253 0.000 1.050 41 D HN 0.411 nan 8.370 nan 0.000 0.524 42 P HA -0.110 nan 4.420 nan 0.000 0.234 42 P C 1.020 178.190 177.300 -0.217 0.000 1.167 42 P CA 0.514 63.304 63.100 -0.517 0.000 0.763 42 P CB 0.268 31.829 31.700 -0.232 0.000 0.835 43 S N -0.817 114.766 115.700 -0.195 0.000 2.461 43 S HA 0.003 4.484 4.470 0.019 0.000 0.228 43 S C 1.090 175.650 174.600 -0.066 0.000 1.005 43 S CA -0.146 57.996 58.200 -0.097 0.000 0.942 43 S CB -1.215 61.940 63.200 -0.075 0.000 0.776 43 S HN 0.051 nan 8.310 nan 0.000 0.514 44 L N 2.269 123.442 121.223 -0.084 0.000 2.525 44 L HA 0.134 4.485 4.340 0.019 0.000 0.278 44 L C 0.562 177.440 176.870 0.012 0.000 1.218 44 L CA 0.165 54.998 54.840 -0.012 0.000 0.878 44 L CB 0.295 42.357 42.059 0.004 0.000 1.127 44 L HN 0.217 nan 8.230 nan 0.000 0.492 45 K N 3.575 123.997 120.400 0.037 0.000 2.090 45 K HA 0.369 4.700 4.320 0.019 0.000 0.250 45 K C -2.270 174.366 176.600 0.060 0.000 1.004 45 K CA -1.731 54.574 56.287 0.030 0.000 0.919 45 K CB 0.425 32.932 32.500 0.011 0.000 1.045 45 K HN 0.277 nan 8.250 nan 0.000 0.471 46 P HA -0.044 nan 4.420 nan 0.000 0.265 46 P C -0.675 176.644 177.300 0.032 0.000 1.193 46 P CA 0.048 63.177 63.100 0.048 0.000 0.765 46 P CB 0.427 32.137 31.700 0.016 0.000 0.823 47 L N 2.664 123.921 121.223 0.057 0.000 2.367 47 L HA 0.219 4.570 4.340 0.019 0.000 0.275 47 L C 0.290 177.102 176.870 -0.097 0.000 1.129 47 L CA 0.163 54.972 54.840 -0.051 0.000 0.839 47 L CB 0.500 42.516 42.059 -0.073 0.000 1.133 47 L HN 0.333 nan 8.230 nan 0.000 0.453 48 S N 4.268 119.883 115.700 -0.141 0.000 2.566 48 S HA 0.461 4.942 4.470 0.019 0.000 0.324 48 S C -0.740 173.728 174.600 -0.221 0.000 1.081 48 S CA -0.635 57.477 58.200 -0.148 0.000 1.105 48 S CB 0.981 64.117 63.200 -0.107 0.000 0.981 48 S HN 0.371 nan 8.310 nan 0.000 0.464 49 V N 5.393 125.142 119.914 -0.275 0.000 2.294 49 V HA 0.399 4.530 4.120 0.019 0.000 0.272 49 V C -0.090 175.761 176.094 -0.405 0.000 1.027 49 V CA -0.568 61.453 62.300 -0.465 0.000 0.823 49 V CB 1.139 32.600 31.823 -0.603 0.000 1.030 49 V HN 0.875 nan 8.190 nan 0.000 0.457 50 S N 5.234 120.770 115.700 -0.274 0.000 2.567 50 S HA 0.427 4.909 4.470 0.019 0.000 0.262 50 S C -0.208 174.456 174.600 0.106 0.000 1.237 50 S CA -0.362 57.784 58.200 -0.090 0.000 1.093 50 S CB -0.008 63.172 63.200 -0.033 0.000 1.095 50 S HN 0.635 nan 8.310 nan 0.000 0.489 51 Y N 0.957 121.240 120.300 -0.027 0.000 2.681 51 Y HA 0.227 4.791 4.550 0.023 0.000 0.267 51 Y C 1.655 177.551 175.900 -0.007 0.000 1.166 51 Y CA -1.617 56.470 58.100 -0.023 0.000 1.209 51 Y CB -0.258 38.182 38.460 -0.032 0.000 1.161 51 Y HN 0.523 nan 8.280 nan 0.000 0.534 52 D N 0.008 120.488 120.400 0.134 0.000 2.178 52 D HA -0.132 4.519 4.640 0.019 0.000 0.202 52 D C 0.850 177.193 176.300 0.073 0.000 0.974 52 D CA 1.209 55.256 54.000 0.078 0.000 0.841 52 D CB 0.528 41.354 40.800 0.042 0.000 0.953 52 D HN 0.266 nan 8.370 nan 0.000 0.478 53 Q N 0.091 119.940 119.800 0.082 0.000 2.188 53 Q HA 0.298 4.649 4.340 0.019 0.000 0.212 53 Q C -0.055 176.003 176.000 0.098 0.000 0.846 53 Q CA -0.251 55.596 55.803 0.074 0.000 0.989 53 Q CB 0.883 29.657 28.738 0.059 0.000 1.114 53 Q HN 0.178 nan 8.270 nan 0.000 0.488 54 A N 1.173 124.061 122.820 0.114 0.000 2.546 54 A HA 0.201 4.533 4.320 0.019 0.000 0.243 54 A C 0.109 177.848 177.584 0.258 0.000 1.063 54 A CA 0.583 52.715 52.037 0.159 0.000 0.757 54 A CB 0.150 19.202 19.000 0.086 0.000 0.991 54 A HN 0.095 nan 8.150 nan 0.000 0.503 55 T N 2.936 117.698 114.554 0.347 0.000 3.060 55 T HA 0.409 4.770 4.350 0.019 0.000 0.367 55 T C 0.332 175.132 174.700 0.167 0.000 1.229 55 T CA -0.010 62.226 62.100 0.226 0.000 1.104 55 T CB 0.209 69.162 68.868 0.142 0.000 1.083 55 T HN 0.922 nan 8.240 nan 0.000 0.524 56 S N 2.987 118.657 115.700 -0.049 0.000 2.585 56 S HA 0.486 4.968 4.470 0.019 0.000 0.273 56 S C 0.847 175.309 174.600 -0.230 0.000 1.339 56 S CA -0.719 57.154 58.200 -0.544 0.000 1.028 56 S CB 0.894 63.839 63.200 -0.426 0.000 0.906 56 S HN 0.570 nan 8.310 nan 0.000 0.528 57 L N 0.269 121.351 121.223 -0.235 0.000 2.638 57 L HA 0.494 4.845 4.340 0.019 0.000 0.195 57 L C 1.107 177.949 176.870 -0.047 0.000 1.065 57 L CA -0.090 54.693 54.840 -0.094 0.000 0.859 57 L CB 0.188 42.209 42.059 -0.064 0.000 1.269 57 L HN 0.729 nan 8.230 nan 0.000 0.484 58 R N -0.043 120.415 120.500 -0.070 0.000 2.734 58 R HA 0.465 4.816 4.340 0.019 0.000 0.271 58 R C -2.113 174.118 176.300 -0.115 0.000 1.021 58 R CA -0.626 55.452 56.100 -0.038 0.000 0.893 58 R CB 2.863 33.133 30.300 -0.049 0.000 1.244 58 R HN -0.130 nan 8.270 nan 0.000 0.464 59 I N 3.975 124.452 120.570 -0.156 0.000 2.465 59 I HA 0.460 4.642 4.170 0.019 0.000 0.291 59 I C -1.738 174.279 176.117 -0.166 0.000 1.014 59 I CA -0.976 60.155 61.300 -0.283 0.000 1.093 59 I CB 1.588 39.213 38.000 -0.625 0.000 1.267 59 I HN 0.637 nan 8.210 nan 0.000 0.431 60 L N 8.301 129.468 121.223 -0.093 0.000 2.401 60 L HA 0.558 4.909 4.340 0.019 0.000 0.266 60 L C -1.026 175.861 176.870 0.028 0.000 0.991 60 L CA -0.317 54.497 54.840 -0.043 0.000 0.818 60 L CB 1.729 43.767 42.059 -0.035 0.000 1.321 60 L HN 0.601 nan 8.230 nan 0.000 0.413 61 N N 2.506 121.214 118.700 0.013 0.000 2.420 61 N HA 0.164 4.915 4.740 0.019 0.000 0.249 61 N C -0.275 175.257 175.510 0.036 0.000 1.033 61 N CA -0.216 52.870 53.050 0.059 0.000 0.944 61 N CB 0.729 39.223 38.487 0.012 0.000 1.113 61 N HN 0.809 nan 8.380 nan 0.000 0.502 62 N N 2.942 121.679 118.700 0.062 0.000 2.268 62 N HA 0.166 4.917 4.740 0.019 0.000 0.204 62 N C 1.048 176.508 175.510 -0.083 0.000 1.124 62 N CA 0.292 53.358 53.050 0.026 0.000 0.838 62 N CB 0.189 38.731 38.487 0.091 0.000 0.994 62 N HN 0.638 nan 8.380 nan 0.000 0.489 63 G N -0.508 108.242 108.800 -0.083 0.000 2.217 63 G HA2 -0.337 3.634 3.960 0.019 0.000 0.246 63 G HA3 -0.337 3.634 3.960 0.019 0.000 0.246 63 G C 0.620 175.364 174.900 -0.260 0.000 0.990 63 G CA 0.620 45.587 45.100 -0.221 0.000 0.627 63 G HN 0.613 nan 8.290 nan 0.000 0.522 64 H N -0.393 118.799 119.070 0.203 0.000 2.926 64 H HA 0.688 5.255 4.556 0.018 0.000 0.249 64 H C 1.169 176.673 175.328 0.294 0.000 0.963 64 H CA 1.043 57.288 56.048 0.329 0.000 1.158 64 H CB 0.911 30.808 29.762 0.224 0.000 1.445 64 H HN 1.031 nan 8.280 nan 0.000 0.452 65 A N 0.390 123.377 122.820 0.279 0.000 2.573 65 A HA 0.501 4.832 4.320 0.019 0.000 0.310 65 A C -1.839 175.906 177.584 0.267 0.000 1.142 65 A CA -0.737 51.424 52.037 0.206 0.000 0.620 65 A CB 0.273 19.314 19.000 0.069 0.000 1.382 65 A HN 0.184 nan 8.150 nan 0.000 0.545 66 F N 0.035 120.129 119.950 0.240 0.000 2.520 66 F HA 0.770 5.309 4.527 0.020 0.000 0.322 66 F C -0.597 175.257 175.800 0.090 0.000 1.103 66 F CA -0.818 57.232 58.000 0.082 0.000 0.926 66 F CB 1.367 40.341 39.000 -0.042 0.000 1.154 66 F HN 0.502 nan 8.300 nan 0.000 0.453 67 N N 1.824 120.592 118.700 0.113 0.000 2.362 67 N HA 0.599 5.350 4.740 0.019 0.000 0.298 67 N C -1.670 173.760 175.510 -0.134 0.000 1.048 67 N CA -1.062 51.979 53.050 -0.015 0.000 0.858 67 N CB 2.720 41.191 38.487 -0.025 0.000 1.218 67 N HN 0.428 nan 8.380 nan 0.000 0.488 68 V N 2.225 121.903 119.914 -0.395 0.000 2.347 68 V HA 0.188 4.319 4.120 0.019 0.000 0.280 68 V C -0.160 175.702 176.094 -0.387 0.000 1.021 68 V CA -0.526 61.425 62.300 -0.581 0.000 0.847 68 V CB 0.874 31.971 31.823 -1.211 0.000 0.990 68 V HN 0.662 nan 8.190 nan 0.000 0.444 69 E N 4.279 124.316 120.200 -0.272 0.000 2.277 69 E HA 0.630 4.991 4.350 0.019 0.000 0.274 69 E C -1.343 175.112 176.600 -0.242 0.000 1.022 69 E CA -0.375 55.952 56.400 -0.121 0.000 0.853 69 E CB 1.646 31.296 29.700 -0.083 0.000 1.086 69 E HN 0.476 nan 8.360 nan 0.000 0.397 70 F N 0.392 120.339 119.950 -0.005 0.000 2.579 70 F HA 0.178 4.720 4.527 0.025 0.000 0.324 70 F C 0.080 175.909 175.800 0.048 0.000 1.058 70 F CA -1.182 56.838 58.000 0.034 0.000 0.944 70 F CB 1.384 40.403 39.000 0.033 0.000 1.245 70 F HN 0.333 nan 8.300 nan 0.000 0.477 71 D N 1.298 121.840 120.400 0.238 0.000 2.338 71 D HA 0.103 4.755 4.640 0.019 0.000 0.255 71 D C -0.282 176.140 176.300 0.202 0.000 1.237 71 D CA -0.198 53.905 54.000 0.172 0.000 0.883 71 D CB 0.370 41.244 40.800 0.123 0.000 1.087 71 D HN 0.495 nan 8.370 nan 0.000 0.485 72 D N 1.607 122.143 120.400 0.227 0.000 2.894 72 D HA -0.015 4.636 4.640 0.019 0.000 0.273 72 D C 0.490 176.960 176.300 0.283 0.000 1.328 72 D CA -0.300 53.864 54.000 0.273 0.000 0.845 72 D CB -0.227 40.858 40.800 0.475 0.000 1.072 72 D HN 0.218 nan 8.370 nan 0.000 0.484 73 S N -1.131 114.682 115.700 0.188 0.000 2.528 73 S HA 0.083 4.564 4.470 0.019 0.000 0.219 73 S C 0.698 175.370 174.600 0.119 0.000 0.985 73 S CA -0.046 58.252 58.200 0.163 0.000 0.914 73 S CB 0.147 63.417 63.200 0.116 0.000 0.776 73 S HN 0.301 nan 8.310 nan 0.000 0.526 74 Q N -0.067 119.787 119.800 0.091 0.000 2.565 74 Q HA 0.364 4.715 4.340 0.019 0.000 0.294 74 Q C -1.830 174.179 176.000 0.014 0.000 1.005 74 Q CA -0.898 54.933 55.803 0.048 0.000 0.771 74 Q CB 0.951 29.716 28.738 0.046 0.000 1.486 74 Q HN -0.002 nan 8.270 nan 0.000 0.422 75 D N 1.145 121.539 120.400 -0.009 0.000 2.885 75 D HA 0.067 4.718 4.640 0.019 0.000 0.234 75 D C 0.286 176.589 176.300 0.004 0.000 1.129 75 D CA 0.443 54.426 54.000 -0.029 0.000 0.991 75 D CB 0.256 41.031 40.800 -0.042 0.000 1.137 75 D HN 0.261 nan 8.370 nan 0.000 0.459 76 K N 0.315 120.731 120.400 0.026 0.000 1.995 76 K HA 0.136 4.467 4.320 0.019 0.000 0.207 76 K C 0.797 177.436 176.600 0.065 0.000 1.041 76 K CA 0.579 56.896 56.287 0.049 0.000 0.942 76 K CB 0.261 32.803 32.500 0.071 0.000 0.731 76 K HN 0.123 nan 8.250 nan 0.000 0.439 77 A N 1.991 124.848 122.820 0.062 0.000 2.267 77 A HA 0.480 4.811 4.320 0.019 0.000 0.315 77 A C -0.393 177.285 177.584 0.156 0.000 1.297 77 A CA -0.638 51.470 52.037 0.118 0.000 0.865 77 A CB 0.471 19.420 19.000 -0.085 0.000 1.165 77 A HN 0.115 nan 8.150 nan 0.000 0.513 78 V N 0.507 120.540 119.914 0.198 0.000 3.102 78 V HA 0.889 5.020 4.120 0.019 0.000 0.312 78 V C -1.085 175.046 176.094 0.061 0.000 1.135 78 V CA -1.059 61.320 62.300 0.132 0.000 1.022 78 V CB 1.748 33.580 31.823 0.015 0.000 1.056 78 V HN 0.856 nan 8.190 nan 0.000 0.436 79 L N 1.998 123.195 121.223 -0.043 0.000 2.362 79 L HA 0.835 5.187 4.340 0.019 0.000 0.275 79 L C -0.341 176.436 176.870 -0.156 0.000 0.998 79 L CA 0.043 54.735 54.840 -0.246 0.000 0.820 79 L CB 1.421 43.100 42.059 -0.635 0.000 1.270 79 L HN 0.967 nan 8.230 nan 0.000 0.415 80 K N 2.648 122.950 120.400 -0.164 0.000 2.469 80 K HA 0.884 5.215 4.320 0.019 0.000 0.268 80 K C -0.283 176.240 176.600 -0.128 0.000 1.027 80 K CA -0.598 55.628 56.287 -0.100 0.000 0.893 80 K CB 1.713 34.177 32.500 -0.061 0.000 1.460 80 K HN 0.879 nan 8.250 nan 0.000 0.449 81 G N 0.010 108.760 108.800 -0.083 0.000 2.598 81 G HA2 0.075 4.046 3.960 0.019 0.000 0.244 81 G HA3 0.075 4.046 3.960 0.019 0.000 0.244 81 G C 0.515 175.360 174.900 -0.091 0.000 1.302 81 G CA 0.050 45.109 45.100 -0.069 0.000 0.903 81 G HN 1.349 nan 8.290 nan 0.000 0.575 82 G N -0.805 107.974 108.800 -0.035 0.000 2.583 82 G HA2 -0.068 3.903 3.960 0.019 0.000 0.292 82 G HA3 -0.068 3.903 3.960 0.019 0.000 0.292 82 G C -0.355 174.556 174.900 0.019 0.000 1.203 82 G CA 1.756 46.866 45.100 0.017 0.000 0.987 82 G HN 1.603 nan 8.290 nan 0.000 0.554 83 P HA 0.273 nan 4.420 nan 0.000 0.261 83 P C 0.643 177.915 177.300 -0.047 0.000 1.268 83 P CA 0.153 63.252 63.100 -0.003 0.000 0.833 83 P CB 0.051 31.766 31.700 0.025 0.000 1.231 84 L N 0.694 121.855 121.223 -0.102 0.000 2.371 84 L HA 0.368 4.719 4.340 0.019 0.000 0.272 84 L C 0.609 177.493 176.870 0.024 0.000 1.124 84 L CA -0.172 54.620 54.840 -0.081 0.000 0.816 84 L CB 0.529 42.453 42.059 -0.226 0.000 1.129 84 L HN -0.122 nan 8.230 nan 0.000 0.448 85 D N 2.143 122.605 120.400 0.104 0.000 2.381 85 D HA 0.536 5.187 4.640 0.019 0.000 0.235 85 D C 0.144 176.499 176.300 0.092 0.000 1.068 85 D CA 0.511 54.553 54.000 0.070 0.000 0.832 85 D CB 1.773 42.601 40.800 0.047 0.000 1.101 85 D HN 0.727 nan 8.370 nan 0.000 0.515 86 G N 2.762 111.583 108.800 0.036 0.000 2.500 86 G HA2 -0.125 3.846 3.960 0.019 0.000 0.209 86 G HA3 -0.125 3.846 3.960 0.019 0.000 0.209 86 G C -0.756 174.150 174.900 0.010 0.000 1.283 86 G CA -0.504 44.580 45.100 -0.026 0.000 0.960 86 G HN 0.527 nan 8.290 nan 0.000 0.528 87 T N 0.625 115.116 114.554 -0.104 0.000 2.807 87 T HA 0.637 4.998 4.350 0.019 0.000 0.279 87 T C -1.284 173.295 174.700 -0.202 0.000 0.993 87 T CA -0.090 61.964 62.100 -0.077 0.000 0.970 87 T CB 1.380 70.175 68.868 -0.122 0.000 0.950 87 T HN 0.520 nan 8.240 nan 0.000 0.441 88 Y N 1.807 122.000 120.300 -0.178 0.000 2.328 88 Y HA 0.471 5.032 4.550 0.017 0.000 0.336 88 Y C 0.783 176.577 175.900 -0.176 0.000 0.960 88 Y CA -1.094 56.896 58.100 -0.184 0.000 1.134 88 Y CB 1.210 39.599 38.460 -0.120 0.000 1.166 88 Y HN 0.345 nan 8.280 nan 0.000 0.464 89 R N 2.706 123.024 120.500 -0.303 0.000 2.297 89 R HA 0.366 4.717 4.340 0.019 0.000 0.308 89 R C -0.865 175.386 176.300 -0.081 0.000 1.029 89 R CA -1.089 54.840 56.100 -0.285 0.000 0.929 89 R CB 1.123 31.036 30.300 -0.645 0.000 1.046 89 R HN 0.537 nan 8.270 nan 0.000 0.461 90 L N 4.163 125.389 121.223 0.004 0.000 2.455 90 L HA 0.088 4.439 4.340 0.019 0.000 0.272 90 L C 0.503 177.326 176.870 -0.079 0.000 1.174 90 L CA 0.852 55.543 54.840 -0.248 0.000 0.869 90 L CB 0.519 42.273 42.059 -0.509 0.000 1.130 90 L HN 0.811 nan 8.230 nan 0.000 0.474 91 I N 2.353 122.934 120.570 0.018 0.000 4.124 91 I HA 0.205 4.386 4.170 0.019 0.000 0.311 91 I C -0.430 175.789 176.117 0.171 0.000 1.259 91 I CA 0.049 61.457 61.300 0.181 0.000 1.315 91 I CB 0.262 38.412 38.000 0.249 0.000 1.223 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.524 120.392 119.800 0.113 0.000 2.776 92 Q HA 0.371 4.722 4.340 0.019 0.000 0.289 92 Q C -1.377 174.746 176.000 0.204 0.000 0.912 92 Q CA -0.822 55.092 55.803 0.185 0.000 0.789 92 Q CB 1.219 29.998 28.738 0.069 0.000 1.498 92 Q HN 0.141 nan 8.270 nan 0.000 0.408 93 F N -1.161 118.904 119.950 0.191 0.000 2.599 93 F HA 0.939 5.459 4.527 -0.012 0.000 0.311 93 F C -0.968 174.851 175.800 0.031 0.000 1.076 93 F CA -0.562 57.461 58.000 0.037 0.000 0.937 93 F CB 1.944 40.924 39.000 -0.034 0.000 1.282 93 F HN 0.913 nan 8.300 nan 0.000 0.460 94 H N -0.584 118.572 119.070 0.144 0.000 2.918 94 H HA 0.638 5.204 4.556 0.017 0.000 0.303 94 H C -2.300 172.895 175.328 -0.221 0.000 1.380 94 H CA -1.163 54.843 56.048 -0.071 0.000 1.134 94 H CB 1.646 31.365 29.762 -0.071 0.000 1.842 94 H HN 0.653 nan 8.280 nan 0.000 0.533 95 F N -0.315 119.624 119.950 -0.019 0.000 2.631 95 F HA 0.512 5.043 4.527 0.005 0.000 0.328 95 F C 0.121 175.993 175.800 0.121 0.000 1.067 95 F CA -0.672 57.415 58.000 0.145 0.000 0.969 95 F CB 1.811 41.088 39.000 0.462 0.000 1.332 95 F HN 0.415 nan 8.300 nan 0.000 0.490 96 H N -0.009 119.404 119.070 0.571 0.000 2.589 96 H HA 0.369 4.938 4.556 0.021 0.000 0.351 96 H C -1.507 174.131 175.328 0.517 0.000 1.074 96 H CA -0.880 55.381 56.048 0.354 0.000 1.203 96 H CB 2.143 32.060 29.762 0.259 0.000 1.558 96 H HN 0.815 nan 8.280 nan 0.000 0.522 97 W N 1.611 123.135 121.300 0.374 0.000 3.042 97 W HA 0.691 5.369 4.660 0.029 0.000 0.342 97 W C -0.783 175.920 176.519 0.306 0.000 1.240 97 W CA -1.307 56.195 57.345 0.262 0.000 1.166 97 W CB 0.514 30.092 29.460 0.196 0.000 1.469 97 W HN 0.685 nan 8.180 nan 0.000 0.579 98 G N -0.277 108.787 108.800 0.439 0.000 2.705 98 G HA2 0.433 4.404 3.960 0.019 0.000 0.299 98 G HA3 0.433 4.404 3.960 0.019 0.000 0.299 98 G C 0.151 175.274 174.900 0.372 0.000 1.315 98 G CA -0.431 44.894 45.100 0.375 0.000 1.045 98 G HN 0.932 nan 8.290 nan 0.000 0.517 99 S N -1.553 114.325 115.700 0.297 0.000 2.524 99 S HA 0.325 4.806 4.470 0.019 0.000 0.216 99 S C 0.579 175.284 174.600 0.175 0.000 0.987 99 S CA 0.004 58.344 58.200 0.234 0.000 0.909 99 S CB -0.275 63.046 63.200 0.201 0.000 0.781 99 S HN 0.303 nan 8.310 nan 0.000 0.521 100 L N 0.751 122.069 121.223 0.160 0.000 2.376 100 L HA 0.497 4.848 4.340 0.019 0.000 0.258 100 L C -0.165 176.753 176.870 0.080 0.000 1.013 100 L CA -0.903 53.999 54.840 0.103 0.000 0.822 100 L CB 1.608 43.720 42.059 0.087 0.000 1.388 100 L HN -0.191 nan 8.230 nan 0.000 0.413 101 D N 1.224 121.653 120.400 0.049 0.000 2.309 101 D HA -0.077 4.575 4.640 0.019 0.000 0.212 101 D C 1.668 177.967 176.300 -0.003 0.000 0.968 101 D CA 1.200 55.216 54.000 0.028 0.000 0.882 101 D CB 0.110 40.919 40.800 0.016 0.000 0.918 101 D HN 0.814 nan 8.370 nan 0.000 0.503 102 G N -0.007 108.785 108.800 -0.013 0.000 3.088 102 G HA2 0.005 3.976 3.960 0.019 0.000 0.212 102 G HA3 0.005 3.976 3.960 0.019 0.000 0.212 102 G C 0.442 175.282 174.900 -0.100 0.000 1.173 102 G CA -0.070 44.995 45.100 -0.058 0.000 0.779 102 G HN 0.350 nan 8.290 nan 0.000 0.540 103 Q N -3.230 116.514 119.800 -0.094 0.000 2.534 103 Q HA 0.592 4.943 4.340 0.019 0.000 0.290 103 Q C 0.080 175.920 176.000 -0.267 0.000 0.991 103 Q CA -0.476 55.177 55.803 -0.251 0.000 0.783 103 Q CB 1.475 30.129 28.738 -0.141 0.000 1.470 103 Q HN 0.395 nan 8.270 nan 0.000 0.406 104 G N 0.603 108.982 108.800 -0.703 0.000 3.211 104 G HA2 -0.166 3.806 3.960 0.019 0.000 0.202 104 G HA3 -0.166 3.806 3.960 0.019 0.000 0.202 104 G C 0.067 174.790 174.900 -0.295 0.000 1.035 104 G CA 0.093 44.938 45.100 -0.425 0.000 0.846 104 G HN 1.162 nan 8.290 nan 0.000 0.464 105 S N 0.455 116.039 115.700 -0.193 0.000 2.603 105 S HA 0.610 5.091 4.470 0.019 0.000 0.268 105 S C 0.843 175.450 174.600 0.011 0.000 1.317 105 S CA 0.589 58.851 58.200 0.104 0.000 1.012 105 S CB 2.072 65.502 63.200 0.384 0.000 0.926 105 S HN 0.357 nan 8.310 nan 0.000 0.539 106 E N 0.604 120.907 120.200 0.173 0.000 2.079 106 E HA 0.039 4.400 4.350 0.019 0.000 0.191 106 E C -0.076 176.535 176.600 0.018 0.000 0.961 106 E CA 0.498 56.957 56.400 0.099 0.000 0.823 106 E CB -0.191 29.514 29.700 0.008 0.000 0.789 106 E HN 0.766 nan 8.360 nan 0.000 0.459 107 H N 0.619 119.801 119.070 0.188 0.000 2.607 107 H HA 0.148 4.715 4.556 0.018 0.000 0.367 107 H C 0.106 175.597 175.328 0.271 0.000 1.181 107 H CA 0.443 56.605 56.048 0.190 0.000 1.402 107 H CB 0.970 30.871 29.762 0.232 0.000 1.474 107 H HN 0.026 nan 8.280 nan 0.000 0.596 108 T N -1.279 113.398 114.554 0.205 0.000 2.916 108 T HA 0.616 4.977 4.350 0.019 0.000 0.292 108 T C -0.913 173.762 174.700 -0.043 0.000 1.055 108 T CA -1.016 61.098 62.100 0.023 0.000 1.009 108 T CB 1.221 70.050 68.868 -0.065 0.000 1.118 108 T HN 0.272 nan 8.240 nan 0.000 0.497 109 V N 2.313 122.139 119.914 -0.148 0.000 2.376 109 V HA 0.362 4.493 4.120 0.019 0.000 0.287 109 V C -0.489 175.510 176.094 -0.160 0.000 1.015 109 V CA -0.628 61.562 62.300 -0.184 0.000 0.834 109 V CB 0.727 32.480 31.823 -0.117 0.000 1.001 109 V HN 1.118 nan 8.190 nan 0.000 0.428 110 D N 4.802 125.110 120.400 -0.154 0.000 2.708 110 D HA -0.174 4.477 4.640 0.019 0.000 0.236 110 D C 1.049 177.294 176.300 -0.093 0.000 1.146 110 D CA 0.920 54.862 54.000 -0.096 0.000 0.662 110 D CB -0.414 40.353 40.800 -0.055 0.000 1.059 110 D HN 0.812 nan 8.370 nan 0.000 0.428 111 K N -2.618 117.719 120.400 -0.106 0.000 3.547 111 K HA -0.256 4.075 4.320 0.019 0.000 0.309 111 K C 0.555 177.072 176.600 -0.139 0.000 1.324 111 K CA 1.352 57.579 56.287 -0.100 0.000 0.988 111 K CB -1.408 31.048 32.500 -0.073 0.000 1.261 111 K HN 0.601 nan 8.250 nan 0.000 0.444 112 K N 2.405 122.693 120.400 -0.187 0.000 2.339 112 K HA 0.134 4.465 4.320 0.019 0.000 0.286 112 K C -0.425 175.959 176.600 -0.359 0.000 1.050 112 K CA 0.083 56.198 56.287 -0.287 0.000 0.956 112 K CB 0.522 32.803 32.500 -0.366 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.470 123.659 120.400 -0.352 0.000 2.159 113 K HA 0.199 4.530 4.320 0.019 0.000 0.266 113 K C -0.911 175.453 176.600 -0.394 0.000 0.975 113 K CA -0.640 55.453 56.287 -0.323 0.000 0.865 113 K CB 0.951 33.266 32.500 -0.309 0.000 1.087 113 K HN 0.396 nan 8.250 nan 0.000 0.446 114 Y N -0.103 120.077 120.300 -0.200 0.000 2.458 114 Y HA 0.196 4.758 4.550 0.020 0.000 0.322 114 Y C 1.375 177.240 175.900 -0.058 0.000 1.259 114 Y CA -0.141 57.891 58.100 -0.112 0.000 1.302 114 Y CB 1.183 39.613 38.460 -0.049 0.000 1.314 114 Y HN 0.744 nan 8.280 nan 0.000 0.509 115 A N 0.870 123.795 122.820 0.176 0.000 2.015 115 A HA 0.352 4.683 4.320 0.019 0.000 0.219 115 A C 0.762 178.439 177.584 0.156 0.000 1.163 115 A CA 1.660 53.761 52.037 0.107 0.000 0.646 115 A CB -0.536 18.512 19.000 0.080 0.000 0.806 115 A HN 0.759 nan 8.150 nan 0.000 0.448 116 A N -1.823 121.133 122.820 0.226 0.000 2.564 116 A HA 0.663 4.994 4.320 0.019 0.000 0.291 116 A C -1.059 176.729 177.584 0.340 0.000 1.102 116 A CA -0.210 52.005 52.037 0.298 0.000 0.660 116 A CB 0.686 19.837 19.000 0.251 0.000 1.283 116 A HN 0.219 nan 8.150 nan 0.000 0.430 117 E N -0.104 120.311 120.200 0.358 0.000 2.304 117 E HA 0.508 4.869 4.350 0.019 0.000 0.277 117 E C -2.012 174.652 176.600 0.106 0.000 0.898 117 E CA -0.645 55.890 56.400 0.224 0.000 0.764 117 E CB 1.802 31.616 29.700 0.191 0.000 1.216 117 E HN 0.794 nan 8.360 nan 0.000 0.419 118 L N 4.469 125.687 121.223 -0.009 0.000 2.289 118 L HA 0.440 4.791 4.340 0.019 0.000 0.285 118 L C -1.482 175.305 176.870 -0.139 0.000 1.049 118 L CA -0.055 54.597 54.840 -0.313 0.000 0.804 118 L CB 1.005 42.862 42.059 -0.336 0.000 1.195 118 L HN 0.630 nan 8.230 nan 0.000 0.428 119 H N 5.504 124.392 119.070 -0.304 0.000 2.646 119 H HA 0.465 5.032 4.556 0.019 0.000 0.328 119 H C -1.080 174.136 175.328 -0.187 0.000 0.998 119 H CA -0.839 55.107 56.048 -0.171 0.000 1.225 119 H CB 1.473 31.145 29.762 -0.149 0.000 1.457 119 H HN 0.506 nan 8.280 nan 0.000 0.505 120 L N 4.692 125.959 121.223 0.073 0.000 2.262 120 L HA 0.262 4.614 4.340 0.019 0.000 0.288 120 L C -0.416 176.443 176.870 -0.017 0.000 1.035 120 L CA -0.721 54.144 54.840 0.041 0.000 0.820 120 L CB 1.145 43.275 42.059 0.118 0.000 1.204 120 L HN 0.360 nan 8.230 nan 0.000 0.424 121 V N 2.831 122.707 119.914 -0.063 0.000 2.432 121 V HA 0.326 4.457 4.120 0.019 0.000 0.275 121 V C -0.429 175.590 176.094 -0.124 0.000 1.043 121 V CA -0.574 61.734 62.300 0.014 0.000 0.925 121 V CB 0.759 32.683 31.823 0.169 0.000 0.985 121 V HN 0.623 nan 8.190 nan 0.000 0.466 122 H N 3.368 122.544 119.070 0.177 0.000 2.690 122 H HA 0.645 5.214 4.556 0.020 0.000 0.368 122 H C -0.748 174.837 175.328 0.427 0.000 1.150 122 H CA -0.696 55.490 56.048 0.230 0.000 1.174 122 H CB 1.579 31.420 29.762 0.133 0.000 1.684 122 H HN 0.788 nan 8.280 nan 0.000 0.538 123 W N 1.091 122.629 121.300 0.396 0.000 2.761 123 W HA 0.441 5.110 4.660 0.015 0.000 0.340 123 W C -0.700 175.841 176.519 0.037 0.000 1.072 123 W CA -0.928 56.591 57.345 0.289 0.000 1.215 123 W CB 0.921 30.560 29.460 0.299 0.000 1.420 123 W HN 0.445 nan 8.180 nan 0.000 0.519 124 N N 2.384 121.055 118.700 -0.048 0.000 2.438 124 N HA -0.052 4.700 4.740 0.019 0.000 0.267 124 N C 1.525 176.907 175.510 -0.214 0.000 1.222 124 N CA 0.842 53.512 53.050 -0.634 0.000 0.930 124 N CB 1.218 39.389 38.487 -0.527 0.000 1.083 124 N HN 0.532 nan 8.380 nan 0.000 0.476 125 T N 1.277 115.557 114.554 -0.456 0.000 2.929 125 T HA -0.214 4.147 4.350 0.019 0.000 0.271 125 T C 1.581 176.208 174.700 -0.120 0.000 1.085 125 T CA 1.252 63.170 62.100 -0.304 0.000 1.125 125 T CB -0.131 68.524 68.868 -0.354 0.000 0.874 125 T HN 0.709 nan 8.240 nan 0.000 0.494 126 K N 0.085 120.297 120.400 -0.313 0.000 2.360 126 K HA -0.141 4.190 4.320 0.019 0.000 0.201 126 K C 0.979 177.378 176.600 -0.336 0.000 1.046 126 K CA 1.113 57.173 56.287 -0.379 0.000 0.945 126 K CB -0.498 31.648 32.500 -0.590 0.000 0.750 126 K HN 0.424 nan 8.250 nan 0.000 0.464 127 Y N 0.436 120.786 120.300 0.084 0.000 2.468 127 Y HA 0.251 4.812 4.550 0.018 0.000 0.268 127 Y C 1.844 177.812 175.900 0.113 0.000 1.177 127 Y CA -0.064 58.086 58.100 0.084 0.000 1.265 127 Y CB 0.525 39.018 38.460 0.055 0.000 1.103 127 Y HN 0.391 nan 8.280 nan 0.000 0.522 128 G N 0.734 109.721 108.800 0.312 0.000 2.708 128 G HA2 -0.357 3.615 3.960 0.019 0.000 0.229 128 G HA3 -0.357 3.615 3.960 0.019 0.000 0.229 128 G C -0.053 174.956 174.900 0.181 0.000 1.236 128 G CA 0.721 45.970 45.100 0.248 0.000 0.749 128 G HN 0.519 nan 8.290 nan 0.000 0.515 129 D N -2.085 118.253 120.400 -0.103 0.000 2.599 129 D HA 0.564 5.215 4.640 0.019 0.000 0.252 129 D C 0.536 176.357 176.300 -0.798 0.000 1.232 129 D CA -0.270 53.353 54.000 -0.628 0.000 0.819 129 D CB 0.053 40.688 40.800 -0.277 0.000 1.401 129 D HN 0.273 nan 8.370 nan 0.000 0.429 130 F N 1.128 120.335 119.950 -1.238 0.000 2.091 130 F HA 0.021 4.562 4.527 0.023 0.000 0.299 130 F C 2.197 177.782 175.800 -0.357 0.000 1.103 130 F CA 2.551 60.055 58.000 -0.826 0.000 1.228 130 F CB -0.486 38.099 39.000 -0.691 0.000 0.984 130 F HN 0.544 nan 8.300 nan 0.000 0.477 131 G N 0.352 109.022 108.800 -0.216 0.000 2.442 131 G HA2 -0.257 3.714 3.960 0.019 0.000 0.219 131 G HA3 -0.257 3.714 3.960 0.019 0.000 0.219 131 G C 1.757 176.507 174.900 -0.249 0.000 1.141 131 G CA 0.864 45.849 45.100 -0.192 0.000 0.763 131 G HN 0.221 nan 8.290 nan 0.000 0.554 132 K N 0.803 121.071 120.400 -0.219 0.000 2.116 132 K HA 0.187 4.518 4.320 0.019 0.000 0.203 132 K C 2.870 179.293 176.600 -0.294 0.000 1.052 132 K CA 0.980 57.153 56.287 -0.189 0.000 0.952 132 K CB -0.726 31.728 32.500 -0.078 0.000 0.729 132 K HN 0.254 nan 8.250 nan 0.000 0.446 133 A N 1.707 124.365 122.820 -0.271 0.000 1.908 133 A HA -0.137 4.194 4.320 0.019 0.000 0.218 133 A C 2.267 179.634 177.584 -0.362 0.000 1.181 133 A CA 1.996 53.883 52.037 -0.252 0.000 0.627 133 A CB -0.869 18.146 19.000 0.024 0.000 0.818 133 A HN 0.163 nan 8.150 nan 0.000 0.445 134 V N -2.617 117.010 119.914 -0.479 0.000 3.241 134 V HA -0.145 3.987 4.120 0.019 0.000 0.269 134 V C 1.444 177.378 176.094 -0.266 0.000 1.151 134 V CA 1.909 63.970 62.300 -0.399 0.000 1.158 134 V CB -1.029 30.498 31.823 -0.493 0.000 0.764 134 V HN 0.635 nan 8.190 nan 0.000 0.508 135 Q N 0.070 119.701 119.800 -0.283 0.000 2.280 135 Q HA 0.241 4.592 4.340 0.019 0.000 0.201 135 Q C -0.110 175.740 176.000 -0.249 0.000 0.890 135 Q CA 0.005 55.675 55.803 -0.221 0.000 0.947 135 Q CB 0.376 28.995 28.738 -0.198 0.000 1.081 135 Q HN 0.654 nan 8.270 nan 0.000 0.502 136 Q N 0.299 119.907 119.800 -0.321 0.000 2.342 136 Q HA 0.217 4.569 4.340 0.019 0.000 0.267 136 Q C -1.957 173.961 176.000 -0.138 0.000 1.038 136 Q CA -2.240 53.371 55.803 -0.319 0.000 0.832 136 Q CB 1.380 29.670 28.738 -0.748 0.000 1.323 136 Q HN -0.090 nan 8.270 nan 0.000 0.448 137 P HA -0.146 nan 4.420 nan 0.000 0.222 137 P C 0.054 177.382 177.300 0.047 0.000 1.147 137 P CA 1.365 64.468 63.100 0.004 0.000 0.790 137 P CB 0.399 32.112 31.700 0.022 0.000 0.780 138 D N -1.511 118.951 120.400 0.102 0.000 2.788 138 D HA 0.160 4.812 4.640 0.019 0.000 0.289 138 D C 1.473 177.959 176.300 0.311 0.000 1.340 138 D CA -0.555 53.563 54.000 0.196 0.000 0.831 138 D CB -0.816 40.115 40.800 0.219 0.000 1.103 138 D HN 0.011 nan 8.370 nan 0.000 0.476 139 G N 0.174 109.082 108.800 0.181 0.000 2.430 139 G HA2 0.153 4.124 3.960 0.019 0.000 0.216 139 G HA3 0.153 4.124 3.960 0.019 0.000 0.216 139 G C 0.629 175.708 174.900 0.298 0.000 1.146 139 G CA 0.278 45.495 45.100 0.196 0.000 0.793 139 G HN 0.289 nan 8.290 nan 0.000 0.537 140 L N -0.307 121.065 121.223 0.247 0.000 2.323 140 L HA 0.759 5.110 4.340 0.019 0.000 0.265 140 L C -0.668 176.260 176.870 0.097 0.000 1.012 140 L CA -1.178 53.821 54.840 0.266 0.000 0.820 140 L CB 2.472 44.589 42.059 0.097 0.000 1.334 140 L HN 0.023 nan 8.230 nan 0.000 0.427 141 A N 1.796 124.613 122.820 -0.005 0.000 2.353 141 A HA 0.745 5.076 4.320 0.019 0.000 0.299 141 A C -1.147 176.301 177.584 -0.226 0.000 1.089 141 A CA -0.434 51.381 52.037 -0.370 0.000 0.736 141 A CB 1.532 20.023 19.000 -0.848 0.000 1.195 141 A HN 0.336 nan 8.150 nan 0.000 0.447 142 V N 3.238 122.868 119.914 -0.474 0.000 2.448 142 V HA 0.416 4.547 4.120 0.019 0.000 0.295 142 V C -0.571 175.354 176.094 -0.282 0.000 1.025 142 V CA -0.568 61.469 62.300 -0.437 0.000 0.859 142 V CB 1.470 32.648 31.823 -1.074 0.000 0.988 142 V HN 0.813 nan 8.190 nan 0.000 0.431 143 L N 4.978 126.181 121.223 -0.035 0.000 2.260 143 L HA 0.792 5.143 4.340 0.019 0.000 0.289 143 L C 0.558 177.489 176.870 0.101 0.000 1.057 143 L CA 0.367 55.211 54.840 0.005 0.000 0.811 143 L CB 0.798 42.886 42.059 0.048 0.000 1.184 143 L HN 0.723 nan 8.230 nan 0.000 0.429 144 G N 6.410 115.291 108.800 0.136 0.000 2.343 144 G HA2 0.623 4.595 3.960 0.019 0.000 0.319 144 G HA3 0.623 4.595 3.960 0.019 0.000 0.319 144 G C -1.012 173.839 174.900 -0.082 0.000 1.126 144 G CA -0.409 44.800 45.100 0.181 0.000 0.889 144 G HN 0.426 nan 8.290 nan 0.000 0.457 145 I N 2.125 122.630 120.570 -0.108 0.000 2.466 145 I HA 0.377 4.559 4.170 0.019 0.000 0.289 145 I C -0.749 175.263 176.117 -0.176 0.000 1.026 145 I CA -1.477 59.727 61.300 -0.160 0.000 1.078 145 I CB 1.350 39.321 38.000 -0.049 0.000 1.249 145 I HN 0.239 nan 8.210 nan 0.000 0.429 146 F N 5.756 125.660 119.950 -0.078 0.000 2.389 146 F HA 0.432 4.970 4.527 0.019 0.000 0.337 146 F C 0.230 175.933 175.800 -0.162 0.000 1.112 146 F CA -0.391 57.472 58.000 -0.228 0.000 1.192 146 F CB 0.684 39.191 39.000 -0.821 0.000 1.185 146 F HN 0.148 nan 8.300 nan 0.000 0.552 147 L N 3.165 124.487 121.223 0.165 0.000 2.341 147 L HA 0.469 4.820 4.340 0.019 0.000 0.278 147 L C -0.438 176.537 176.870 0.176 0.000 1.005 147 L CA -0.705 54.214 54.840 0.131 0.000 0.818 147 L CB 1.841 43.973 42.059 0.121 0.000 1.259 147 L HN 0.596 nan 8.230 nan 0.000 0.418 148 K N 1.801 122.290 120.400 0.148 0.000 2.328 148 K HA 0.794 5.125 4.320 0.019 0.000 0.246 148 K C -1.241 175.407 176.600 0.080 0.000 0.955 148 K CA -0.922 55.472 56.287 0.178 0.000 0.817 148 K CB 2.072 34.707 32.500 0.224 0.000 1.208 148 K HN 0.163 nan 8.250 nan 0.000 0.432 149 V N 1.963 121.910 119.914 0.055 0.000 2.455 149 V HA 0.451 4.582 4.120 0.019 0.000 0.273 149 V C 0.551 176.658 176.094 0.022 0.000 1.045 149 V CA 0.713 63.024 62.300 0.019 0.000 0.976 149 V CB 0.288 32.115 31.823 0.007 0.000 0.993 149 V HN 1.095 nan 8.190 nan 0.000 0.475 150 G N 3.753 112.562 108.800 0.015 0.000 3.078 150 G HA2 0.320 4.291 3.960 0.019 0.000 0.131 150 G HA3 0.320 4.291 3.960 0.019 0.000 0.131 150 G C -0.104 174.803 174.900 0.011 0.000 1.219 150 G CA 0.309 45.419 45.100 0.016 0.000 1.319 150 G HN 0.795 nan 8.290 nan 0.000 0.653 151 S N 0.365 116.073 115.700 0.014 0.000 2.632 151 S HA 0.696 5.177 4.470 0.019 0.000 0.267 151 S C 0.529 175.138 174.600 0.013 0.000 1.276 151 S CA 0.416 58.624 58.200 0.013 0.000 0.998 151 S CB 1.354 64.564 63.200 0.015 0.000 0.953 151 S HN 1.725 nan 8.310 nan 0.000 0.547 152 A N 0.881 123.710 122.820 0.014 0.000 2.386 152 A HA 0.502 4.833 4.320 0.019 0.000 0.248 152 A C 0.197 177.799 177.584 0.031 0.000 1.082 152 A CA -0.417 51.631 52.037 0.018 0.000 0.789 152 A CB -0.052 18.960 19.000 0.021 0.000 1.025 152 A HN 0.766 nan 8.150 nan 0.000 0.490 153 K N 2.529 122.955 120.400 0.042 0.000 2.334 153 K HA 0.459 4.790 4.320 0.019 0.000 0.265 153 K C -2.314 174.337 176.600 0.085 0.000 1.039 153 K CA -2.186 54.139 56.287 0.063 0.000 0.920 153 K CB 1.125 33.672 32.500 0.079 0.000 1.160 153 K HN 0.279 nan 8.250 nan 0.000 0.451 154 P HA -0.165 nan 4.420 nan 0.000 0.215 154 P C 0.924 178.298 177.300 0.124 0.000 1.163 154 P CA 1.457 64.606 63.100 0.082 0.000 0.894 154 P CB 0.207 31.941 31.700 0.056 0.000 0.791 155 G N -0.950 107.928 108.800 0.130 0.000 2.535 155 G HA2 -0.205 3.766 3.960 0.019 0.000 0.218 155 G HA3 -0.205 3.766 3.960 0.019 0.000 0.218 155 G C 1.314 176.433 174.900 0.365 0.000 1.122 155 G CA 0.315 45.527 45.100 0.187 0.000 0.769 155 G HN 0.245 nan 8.290 nan 0.000 0.549 156 L N -0.537 120.863 121.223 0.295 0.000 2.463 156 L HA 0.325 4.676 4.340 0.019 0.000 0.219 156 L C 2.452 179.483 176.870 0.269 0.000 1.088 156 L CA 0.936 55.976 54.840 0.334 0.000 0.849 156 L CB 0.071 42.276 42.059 0.242 0.000 1.012 156 L HN 0.162 nan 8.230 nan 0.000 0.468 157 Q N 0.502 120.425 119.800 0.207 0.000 2.181 157 Q HA -0.271 4.080 4.340 0.019 0.000 0.205 157 Q C 2.199 178.303 176.000 0.172 0.000 0.980 157 Q CA 1.968 57.861 55.803 0.150 0.000 0.862 157 Q CB -0.239 28.565 28.738 0.110 0.000 0.905 157 Q HN 0.536 nan 8.270 nan 0.000 0.429 158 K N -1.099 119.463 120.400 0.269 0.000 2.097 158 K HA -0.099 4.232 4.320 0.019 0.000 0.206 158 K C 1.708 178.508 176.600 0.334 0.000 1.049 158 K CA 1.336 57.804 56.287 0.303 0.000 0.933 158 K CB 0.052 32.803 32.500 0.418 0.000 0.717 158 K HN 0.143 nan 8.250 nan 0.000 0.442 159 V N 0.561 120.644 119.914 0.282 0.000 2.379 159 V HA -0.193 3.938 4.120 0.019 0.000 0.245 159 V C 2.261 178.249 176.094 -0.175 0.000 1.044 159 V CA 1.337 63.638 62.300 0.003 0.000 1.036 159 V CB -0.045 31.815 31.823 0.061 0.000 0.664 159 V HN 0.142 nan 8.190 nan 0.000 0.453 160 V N 0.227 120.111 119.914 -0.051 0.000 2.407 160 V HA -0.246 3.886 4.120 0.019 0.000 0.248 160 V C 2.199 178.224 176.094 -0.115 0.000 1.055 160 V CA 2.037 64.274 62.300 -0.105 0.000 1.049 160 V CB -0.688 31.150 31.823 0.025 0.000 0.662 160 V HN 0.580 nan 8.190 nan 0.000 0.455 161 D N -0.521 119.860 120.400 -0.033 0.000 2.264 161 D HA -0.094 4.557 4.640 0.019 0.000 0.208 161 D C 1.849 178.116 176.300 -0.056 0.000 0.966 161 D CA 1.119 55.106 54.000 -0.022 0.000 0.864 161 D CB 0.285 41.106 40.800 0.034 0.000 0.933 161 D HN 0.408 nan 8.370 nan 0.000 0.499 162 V N 0.649 120.504 119.914 -0.098 0.000 3.621 162 V HA 0.055 4.186 4.120 0.019 0.000 0.285 162 V C 1.981 177.915 176.094 -0.267 0.000 1.346 162 V CA 0.165 62.384 62.300 -0.135 0.000 1.104 162 V CB -0.060 31.718 31.823 -0.075 0.000 0.913 162 V HN 0.095 nan 8.190 nan 0.000 0.432 163 L N -0.337 120.669 121.223 -0.361 0.000 2.191 163 L HA -0.132 4.219 4.340 0.019 0.000 0.212 163 L C 2.145 178.847 176.870 -0.280 0.000 1.103 163 L CA 1.577 56.150 54.840 -0.445 0.000 0.769 163 L CB -0.613 41.112 42.059 -0.558 0.000 0.908 163 L HN 0.361 nan 8.230 nan 0.000 0.438 164 D N -0.231 120.053 120.400 -0.193 0.000 2.218 164 D HA -0.130 4.521 4.640 0.019 0.000 0.204 164 D C 2.251 178.481 176.300 -0.117 0.000 0.976 164 D CA 1.666 55.587 54.000 -0.132 0.000 0.853 164 D CB 0.115 40.859 40.800 -0.093 0.000 0.939 164 D HN 0.391 nan 8.370 nan 0.000 0.481 165 S N 0.412 116.036 115.700 -0.127 0.000 2.562 165 S HA -0.022 4.460 4.470 0.019 0.000 0.221 165 S C 1.440 175.972 174.600 -0.114 0.000 0.975 165 S CA -0.151 57.987 58.200 -0.103 0.000 0.918 165 S CB -0.437 62.710 63.200 -0.087 0.000 0.772 165 S HN 0.427 nan 8.310 nan 0.000 0.531 166 I N -2.524 117.955 120.570 -0.153 0.000 3.007 166 I HA 0.501 4.683 4.170 0.019 0.000 0.333 166 I C 0.899 176.939 176.117 -0.129 0.000 1.489 166 I CA -0.771 60.445 61.300 -0.140 0.000 0.906 166 I CB 0.477 38.369 38.000 -0.181 0.000 1.702 166 I HN -0.058 nan 8.210 nan 0.000 0.548 167 K N 1.775 122.111 120.400 -0.107 0.000 2.103 167 K HA -0.062 4.269 4.320 0.019 0.000 0.207 167 K C 0.800 177.368 176.600 -0.054 0.000 1.048 167 K CA 1.966 58.201 56.287 -0.086 0.000 0.930 167 K CB 0.090 32.549 32.500 -0.068 0.000 0.716 167 K HN 0.714 nan 8.250 nan 0.000 0.444 168 T N -1.563 112.964 114.554 -0.044 0.000 2.940 168 T HA 0.238 4.599 4.350 0.019 0.000 0.288 168 T C -0.616 174.070 174.700 -0.023 0.000 1.033 168 T CA -1.110 60.976 62.100 -0.025 0.000 1.033 168 T CB 1.824 70.680 68.868 -0.020 0.000 1.079 168 T HN 0.090 nan 8.240 nan 0.000 0.496 169 K N 0.239 120.630 120.400 -0.015 0.000 2.511 169 K HA 0.297 4.629 4.320 0.019 0.000 0.280 169 K C 1.399 177.979 176.600 -0.033 0.000 1.008 169 K CA 1.316 57.587 56.287 -0.027 0.000 1.050 169 K CB -0.680 31.794 32.500 -0.043 0.000 0.889 169 K HN 1.113 nan 8.250 nan 0.000 0.484 170 G N 3.108 111.889 108.800 -0.033 0.000 2.258 170 G HA2 -0.198 3.773 3.960 0.019 0.000 0.233 170 G HA3 -0.198 3.773 3.960 0.019 0.000 0.233 170 G C -0.343 174.537 174.900 -0.033 0.000 1.006 170 G CA -0.221 44.859 45.100 -0.032 0.000 0.620 170 G HN 0.545 nan 8.290 nan 0.000 0.511 171 K N 1.605 121.983 120.400 -0.037 0.000 2.326 171 K HA 0.576 4.907 4.320 0.019 0.000 0.275 171 K C 0.461 177.028 176.600 -0.055 0.000 1.018 171 K CA 0.683 56.942 56.287 -0.046 0.000 0.962 171 K CB 1.399 33.867 32.500 -0.055 0.000 0.953 171 K HN 0.889 nan 8.250 nan 0.000 0.475 172 S N -0.113 115.553 115.700 -0.056 0.000 2.564 172 S HA 0.848 5.330 4.470 0.019 0.000 0.274 172 S C -1.135 173.427 174.600 -0.062 0.000 1.124 172 S CA -0.956 57.205 58.200 -0.065 0.000 0.869 172 S CB 2.177 65.347 63.200 -0.051 0.000 1.105 172 S HN 0.606 nan 8.310 nan 0.000 0.472 173 A N 1.281 124.059 122.820 -0.070 0.000 2.498 173 A HA 0.738 5.070 4.320 0.019 0.000 0.298 173 A C -1.188 176.396 177.584 0.000 0.000 1.075 173 A CA -0.870 51.143 52.037 -0.040 0.000 0.714 173 A CB 0.916 19.884 19.000 -0.053 0.000 1.299 173 A HN 0.827 nan 8.150 nan 0.000 0.407 174 D N 0.250 120.666 120.400 0.026 0.000 2.414 174 D HA 0.323 4.974 4.640 0.019 0.000 0.242 174 D C -1.261 175.130 176.300 0.152 0.000 1.129 174 D CA 1.179 55.209 54.000 0.049 0.000 0.885 174 D CB 0.794 41.607 40.800 0.021 0.000 1.198 174 D HN 0.319 nan 8.370 nan 0.000 0.437 175 F N 1.580 121.473 119.950 -0.094 0.000 2.766 175 F HA 0.065 4.718 4.527 0.210 0.000 0.355 175 F C -0.114 175.638 175.800 -0.079 0.000 1.434 175 F CA -0.522 57.419 58.000 -0.099 0.000 1.139 175 F CB 0.427 39.325 39.000 -0.170 0.000 1.816 175 F HN 0.085 nan 8.300 nan 0.000 0.600 176 T N -1.689 112.779 114.554 -0.142 0.000 2.902 176 T HA 0.354 4.715 4.350 0.019 0.000 0.280 176 T C 0.414 175.024 174.700 -0.150 0.000 0.992 176 T CA -0.352 61.677 62.100 -0.119 0.000 1.015 176 T CB 1.185 70.016 68.868 -0.061 0.000 1.044 176 T HN 0.450 nan 8.240 nan 0.000 0.520 177 N N -1.066 117.592 118.700 -0.070 0.000 2.735 177 N HA -0.183 4.568 4.740 0.019 0.000 0.248 177 N C -1.089 174.397 175.510 -0.040 0.000 1.083 177 N CA 0.402 53.426 53.050 -0.044 0.000 0.703 177 N CB -1.684 36.772 38.487 -0.052 0.000 1.005 177 N HN 0.627 nan 8.380 nan 0.000 0.550 178 F N 1.311 121.165 119.950 -0.160 0.000 2.408 178 F HA 0.391 4.821 4.527 -0.162 0.000 0.344 178 F C 0.065 175.942 175.800 0.130 0.000 1.112 178 F CA -1.207 56.739 58.000 -0.091 0.000 1.096 178 F CB 0.959 39.877 39.000 -0.136 0.000 1.129 178 F HN -0.052 nan 8.300 nan 0.000 0.486 179 D N 8.288 128.211 120.400 -0.795 0.000 2.412 179 D HA 0.261 4.912 4.640 0.019 0.000 0.224 179 D C -1.739 174.195 176.300 -0.610 0.000 1.093 179 D CA -2.277 51.444 54.000 -0.465 0.000 0.850 179 D CB 1.775 42.407 40.800 -0.280 0.000 1.046 179 D HN 0.316 nan 8.370 nan 0.000 0.507 180 P HA -0.076 nan 4.420 nan 0.000 0.226 180 P C 1.058 178.405 177.300 0.077 0.000 1.153 180 P CA 0.375 63.498 63.100 0.039 0.000 0.777 180 P CB 0.491 32.165 31.700 -0.044 0.000 0.794 181 R N -0.139 120.419 120.500 0.098 0.000 2.193 181 R HA -0.020 4.332 4.340 0.019 0.000 0.229 181 R C 2.407 178.724 176.300 0.029 0.000 1.110 181 R CA 1.242 57.407 56.100 0.108 0.000 0.988 181 R CB -0.940 29.403 30.300 0.070 0.000 0.871 181 R HN 0.243 nan 8.270 nan 0.000 0.458 182 G N 0.072 108.856 108.800 -0.026 0.000 2.848 182 G HA2 -0.066 3.905 3.960 0.019 0.000 0.208 182 G HA3 -0.066 3.905 3.960 0.019 0.000 0.208 182 G C 1.089 176.026 174.900 0.061 0.000 1.152 182 G CA 0.049 45.148 45.100 -0.002 0.000 0.789 182 G HN 0.176 nan 8.290 nan 0.000 0.531 183 L N -0.058 121.207 121.223 0.070 0.000 2.693 183 L HA 0.390 4.742 4.340 0.019 0.000 0.235 183 L C 0.434 177.332 176.870 0.048 0.000 1.127 183 L CA -0.179 54.712 54.840 0.084 0.000 0.914 183 L CB 0.166 42.252 42.059 0.046 0.000 1.193 183 L HN 0.048 nan 8.230 nan 0.000 0.502 184 L N 1.765 123.009 121.223 0.036 0.000 2.350 184 L HA 0.359 4.710 4.340 0.019 0.000 0.275 184 L C -1.835 175.037 176.870 0.002 0.000 1.099 184 L CA -1.781 53.066 54.840 0.011 0.000 0.808 184 L CB 0.496 42.551 42.059 -0.007 0.000 1.149 184 L HN -0.141 nan 8.230 nan 0.000 0.442 185 P HA 0.146 nan 4.420 nan 0.000 0.279 185 P C -0.026 177.257 177.300 -0.028 0.000 1.282 185 P CA -0.450 62.642 63.100 -0.014 0.000 0.788 185 P CB 1.059 32.747 31.700 -0.021 0.000 1.139 186 E N -0.560 119.622 120.200 -0.030 0.000 2.051 186 E HA -0.073 4.289 4.350 0.019 0.000 0.192 186 E C 0.906 177.475 176.600 -0.052 0.000 0.991 186 E CA 1.068 57.446 56.400 -0.037 0.000 0.799 186 E CB -0.204 29.475 29.700 -0.035 0.000 0.748 186 E HN 0.343 nan 8.360 nan 0.000 0.449 187 S N -0.169 115.489 115.700 -0.069 0.000 2.554 187 S HA 0.235 4.716 4.470 0.019 0.000 0.278 187 S C 0.382 174.929 174.600 -0.088 0.000 1.242 187 S CA -0.546 57.598 58.200 -0.093 0.000 1.051 187 S CB 0.667 63.783 63.200 -0.140 0.000 0.986 187 S HN 0.153 nan 8.310 nan 0.000 0.502 188 L N 2.813 123.994 121.223 -0.071 0.000 2.818 188 L HA 0.316 4.667 4.340 0.019 0.000 0.243 188 L C -0.149 176.741 176.870 0.033 0.000 1.185 188 L CA -0.310 54.515 54.840 -0.024 0.000 0.988 188 L CB 0.007 42.059 42.059 -0.012 0.000 1.292 188 L HN 0.542 nan 8.230 nan 0.000 0.519 189 D N 1.209 121.535 120.400 -0.123 0.000 2.443 189 D HA 0.213 4.864 4.640 0.019 0.000 0.239 189 D C -0.430 175.767 176.300 -0.171 0.000 1.136 189 D CA 0.769 54.624 54.000 -0.243 0.000 0.879 189 D CB 0.775 41.175 40.800 -0.668 0.000 1.195 189 D HN 0.119 nan 8.370 nan 0.000 0.443 190 Y N -1.580 118.652 120.300 -0.114 0.000 2.705 190 Y HA 0.621 5.182 4.550 0.019 0.000 0.332 190 Y C -1.526 174.344 175.900 -0.050 0.000 1.221 190 Y CA -1.440 56.590 58.100 -0.116 0.000 1.059 190 Y CB 1.075 39.522 38.460 -0.022 0.000 1.298 190 Y HN 0.236 nan 8.280 nan 0.000 0.459 191 W N 0.611 122.194 121.300 0.471 0.000 2.706 191 W HA 0.646 5.317 4.660 0.017 0.000 0.346 191 W C -0.825 175.954 176.519 0.434 0.000 1.071 191 W CA -0.756 56.795 57.345 0.342 0.000 1.206 191 W CB 2.334 31.954 29.460 0.267 0.000 1.413 191 W HN 0.726 nan 8.180 nan 0.000 0.542 192 T N 2.209 117.125 114.554 0.603 0.000 2.916 192 T HA 0.663 5.025 4.350 0.019 0.000 0.305 192 T C -1.757 173.209 174.700 0.444 0.000 1.119 192 T CA -0.217 62.156 62.100 0.454 0.000 1.008 192 T CB 1.410 70.485 68.868 0.345 0.000 1.129 192 T HN 0.334 nan 8.240 nan 0.000 0.480 193 Y N 1.728 122.165 120.300 0.230 0.000 2.641 193 Y HA 0.761 5.322 4.550 0.018 0.000 0.333 193 Y C -3.284 172.748 175.900 0.221 0.000 1.174 193 Y CA -2.487 55.727 58.100 0.190 0.000 1.057 193 Y CB 0.647 39.205 38.460 0.163 0.000 1.322 193 Y HN 0.407 nan 8.280 nan 0.000 0.457 194 P HA 0.494 nan 4.420 nan 0.000 0.287 194 P C -0.472 176.894 177.300 0.110 0.000 1.281 194 P CA 0.422 63.550 63.100 0.047 0.000 0.781 194 P CB 1.862 33.627 31.700 0.108 0.000 0.903 195 G N 1.913 110.771 108.800 0.096 0.000 3.003 195 G HA2 0.659 4.630 3.960 0.019 0.000 0.243 195 G HA3 0.659 4.630 3.960 0.019 0.000 0.243 195 G C -0.909 174.159 174.900 0.281 0.000 1.176 195 G CA -0.384 44.889 45.100 0.289 0.000 0.812 195 G HN 0.639 nan 8.290 nan 0.000 0.584 196 S N -1.556 114.388 115.700 0.406 0.000 2.732 196 S HA 0.725 5.206 4.470 0.019 0.000 0.293 196 S C -0.579 174.250 174.600 0.381 0.000 1.159 196 S CA -0.766 57.602 58.200 0.280 0.000 0.847 196 S CB 1.001 64.310 63.200 0.182 0.000 1.169 196 S HN 0.597 nan 8.310 nan 0.000 0.501 197 L N 1.458 122.803 121.223 0.203 0.000 2.439 197 L HA 0.297 4.648 4.340 0.019 0.000 0.269 197 L C 1.675 178.676 176.870 0.217 0.000 1.179 197 L CA 0.002 54.967 54.840 0.207 0.000 0.828 197 L CB 0.766 42.858 42.059 0.054 0.000 1.106 197 L HN 1.087 nan 8.230 nan 0.000 0.467 198 T N -3.474 111.256 114.554 0.294 0.000 3.122 198 T HA 0.087 4.448 4.350 0.019 0.000 0.250 198 T C 0.483 175.279 174.700 0.161 0.000 1.067 198 T CA 0.070 62.319 62.100 0.248 0.000 0.966 198 T CB -0.345 68.689 68.868 0.277 0.000 1.002 198 T HN 0.731 nan 8.240 nan 0.000 0.542 199 T N -1.178 113.308 114.554 -0.114 0.000 2.906 199 T HA 0.640 5.001 4.350 0.019 0.000 0.295 199 T C -3.400 170.666 174.700 -1.056 0.000 1.075 199 T CA -2.436 59.234 62.100 -0.717 0.000 1.005 199 T CB 1.733 70.287 68.868 -0.525 0.000 1.136 199 T HN -0.243 nan 8.240 nan 0.000 0.498 200 P HA 0.140 nan 4.420 nan 0.000 0.266 200 P C -1.581 175.045 177.300 -1.123 0.000 1.193 200 P CA -1.084 60.887 63.100 -1.882 0.000 0.770 200 P CB 0.101 30.086 31.700 -2.858 0.000 0.836 201 P HA 0.021 nan 4.420 nan 0.000 0.247 201 P C 0.212 177.248 177.300 -0.441 0.000 1.225 201 P CA 0.383 63.057 63.100 -0.709 0.000 0.768 201 P CB -0.137 31.439 31.700 -0.206 0.000 1.020 202 L N -2.769 118.204 121.223 -0.417 0.000 3.839 202 L HA -0.210 4.141 4.340 0.019 0.000 0.416 202 L C 0.427 177.262 176.870 -0.058 0.000 1.195 202 L CA 0.043 54.773 54.840 -0.184 0.000 0.946 202 L CB -2.306 39.672 42.059 -0.134 0.000 1.891 202 L HN 0.089 nan 8.230 nan 0.000 0.963 203 L N 0.772 121.956 121.223 -0.066 0.000 2.514 203 L HA -0.007 4.344 4.340 0.019 0.000 0.280 203 L C 1.234 178.108 176.870 0.007 0.000 1.223 203 L CA 0.502 55.324 54.840 -0.030 0.000 0.864 203 L CB 0.130 42.152 42.059 -0.062 0.000 1.118 203 L HN 0.167 nan 8.230 nan 0.000 0.494 204 E N 2.628 122.838 120.200 0.017 0.000 2.028 204 E HA 0.101 4.462 4.350 0.019 0.000 0.275 204 E C 0.137 176.747 176.600 0.016 0.000 1.171 204 E CA -0.242 56.184 56.400 0.043 0.000 1.186 204 E CB 0.137 29.870 29.700 0.055 0.000 1.256 204 E HN 0.731 nan 8.360 nan 0.000 0.474 205 C N -1.142 118.157 119.300 -0.002 0.000 3.386 205 C HA 0.408 4.879 4.460 0.019 0.000 0.279 205 C C 0.393 175.364 174.990 -0.032 0.000 1.508 205 C CA -0.635 58.365 59.018 -0.030 0.000 1.801 205 C CB -0.998 26.693 27.740 -0.081 0.000 2.798 205 C HN 0.165 nan 8.230 nan 0.000 0.605 206 V N 1.763 121.647 119.914 -0.049 0.000 2.513 206 V HA 0.499 4.630 4.120 0.019 0.000 0.299 206 V C 0.082 176.043 176.094 -0.221 0.000 1.035 206 V CA 0.299 62.484 62.300 -0.192 0.000 0.889 206 V CB 1.779 33.361 31.823 -0.403 0.000 0.988 206 V HN 0.423 nan 8.190 nan 0.000 0.440 207 T N 4.355 118.736 114.554 -0.288 0.000 2.753 207 T HA 0.333 4.694 4.350 0.019 0.000 0.297 207 T C -0.619 173.847 174.700 -0.389 0.000 0.981 207 T CA -0.065 61.883 62.100 -0.254 0.000 0.956 207 T CB 0.124 68.855 68.868 -0.229 0.000 0.936 207 T HN 0.560 nan 8.240 nan 0.000 0.463 208 W N 3.608 124.687 121.300 -0.369 0.000 2.315 208 W HA 0.564 5.234 4.660 0.017 0.000 0.316 208 W C -0.356 176.033 176.519 -0.218 0.000 1.211 208 W CA -0.764 56.377 57.345 -0.340 0.000 1.201 208 W CB 0.539 29.680 29.460 -0.532 0.000 1.184 208 W HN 0.379 nan 8.180 nan 0.000 0.544 209 I N 4.291 124.890 120.570 0.049 0.000 2.448 209 I HA 0.214 4.395 4.170 0.019 0.000 0.281 209 I C -0.707 175.464 176.117 0.090 0.000 1.027 209 I CA -0.724 60.562 61.300 -0.023 0.000 1.111 209 I CB 1.183 38.988 38.000 -0.326 0.000 1.236 209 I HN -0.030 nan 8.210 nan 0.000 0.452 210 V N 6.682 126.732 119.914 0.226 0.000 2.347 210 V HA 0.414 4.545 4.120 0.019 0.000 0.280 210 V C 0.334 176.580 176.094 0.253 0.000 1.021 210 V CA -0.755 61.647 62.300 0.169 0.000 0.847 210 V CB 1.503 33.408 31.823 0.137 0.000 0.990 210 V HN 0.451 nan 8.190 nan 0.000 0.444 211 L N 4.445 125.718 121.223 0.083 0.000 2.426 211 L HA 0.257 4.608 4.340 0.019 0.000 0.271 211 L C 1.724 178.641 176.870 0.079 0.000 1.169 211 L CA 0.013 54.881 54.840 0.048 0.000 0.836 211 L CB 0.533 42.583 42.059 -0.014 0.000 1.112 211 L HN 0.721 nan 8.230 nan 0.000 0.465 212 K N 2.474 122.764 120.400 -0.184 0.000 2.057 212 K HA -0.088 4.243 4.320 0.019 0.000 0.206 212 K C 0.661 177.249 176.600 -0.020 0.000 1.050 212 K CA 0.991 57.103 56.287 -0.292 0.000 0.935 212 K CB 0.225 32.208 32.500 -0.861 0.000 0.715 212 K HN 0.624 nan 8.250 nan 0.000 0.439 213 E N 2.623 122.771 120.200 -0.087 0.000 2.180 213 E HA 0.145 4.506 4.350 0.019 0.000 0.283 213 E C -2.337 174.271 176.600 0.012 0.000 1.061 213 E CA -2.431 53.947 56.400 -0.037 0.000 0.861 213 E CB 1.032 30.684 29.700 -0.080 0.000 1.056 213 E HN 0.186 nan 8.360 nan 0.000 0.407 214 P HA 0.173 nan 4.420 nan 0.000 0.276 214 P C -0.225 177.086 177.300 0.019 0.000 1.252 214 P CA -0.305 62.793 63.100 -0.004 0.000 0.802 214 P CB 0.901 32.534 31.700 -0.112 0.000 1.035 215 I N -2.492 118.097 120.570 0.032 0.000 2.707 215 I HA 0.541 4.722 4.170 0.019 0.000 0.309 215 I C -0.238 175.909 176.117 0.050 0.000 1.001 215 I CA -0.823 60.502 61.300 0.041 0.000 1.129 215 I CB 1.727 39.759 38.000 0.054 0.000 1.308 215 I HN 0.069 nan 8.210 nan 0.000 0.466 216 S N 3.182 118.909 115.700 0.044 0.000 2.525 216 S HA 0.696 5.177 4.470 0.019 0.000 0.290 216 S C -0.264 174.352 174.600 0.027 0.000 1.152 216 S CA -0.663 57.561 58.200 0.039 0.000 1.072 216 S CB 1.757 64.978 63.200 0.034 0.000 1.027 216 S HN 0.648 nan 8.310 nan 0.000 0.500 217 V N 0.380 120.298 119.914 0.007 0.000 2.962 217 V HA 0.875 5.006 4.120 0.019 0.000 0.313 217 V C 0.007 176.083 176.094 -0.030 0.000 1.099 217 V CA -1.121 61.164 62.300 -0.025 0.000 0.971 217 V CB 1.591 33.358 31.823 -0.094 0.000 1.028 217 V HN 0.860 nan 8.190 nan 0.000 0.430 218 S N 1.560 117.241 115.700 -0.032 0.000 2.617 218 S HA 0.318 4.799 4.470 0.019 0.000 0.269 218 S C 1.419 175.994 174.600 -0.041 0.000 1.292 218 S CA 0.142 58.328 58.200 -0.024 0.000 1.010 218 S CB 1.238 64.432 63.200 -0.011 0.000 0.944 218 S HN 1.905 nan 8.310 nan 0.000 0.536 219 S N 1.144 116.828 115.700 -0.026 0.000 2.383 219 S HA -0.202 4.279 4.470 0.019 0.000 0.229 219 S C 1.356 175.938 174.600 -0.030 0.000 1.030 219 S CA 1.420 59.605 58.200 -0.026 0.000 1.002 219 S CB -0.902 62.292 63.200 -0.010 0.000 0.829 219 S HN 0.789 nan 8.310 nan 0.000 0.467 220 E N 1.749 121.936 120.200 -0.022 0.000 2.077 220 E HA -0.101 4.261 4.350 0.019 0.000 0.193 220 E C 2.407 178.992 176.600 -0.025 0.000 0.989 220 E CA 1.532 57.922 56.400 -0.017 0.000 0.800 220 E CB -0.446 29.249 29.700 -0.008 0.000 0.746 220 E HN 0.717 nan 8.360 nan 0.000 0.452 221 Q N -0.021 119.756 119.800 -0.039 0.000 2.050 221 Q HA -0.128 4.223 4.340 0.019 0.000 0.202 221 Q C 2.445 178.379 176.000 -0.110 0.000 0.980 221 Q CA 1.831 57.606 55.803 -0.046 0.000 0.840 221 Q CB -0.277 28.423 28.738 -0.064 0.000 0.898 221 Q HN 0.420 nan 8.270 nan 0.000 0.424 222 V N -1.307 118.486 119.914 -0.203 0.000 2.407 222 V HA -0.210 3.922 4.120 0.019 0.000 0.248 222 V C 2.020 178.037 176.094 -0.128 0.000 1.055 222 V CA 1.414 63.530 62.300 -0.307 0.000 1.049 222 V CB -0.779 30.912 31.823 -0.221 0.000 0.662 222 V HN 0.274 nan 8.190 nan 0.000 0.455 223 L N -0.245 120.946 121.223 -0.052 0.000 2.079 223 L HA -0.155 4.196 4.340 0.019 0.000 0.210 223 L C 2.931 179.802 176.870 0.001 0.000 1.081 223 L CA 2.159 56.995 54.840 -0.007 0.000 0.752 223 L CB -0.673 41.385 42.059 -0.003 0.000 0.896 223 L HN 0.315 nan 8.230 nan 0.000 0.433 224 K N -0.758 119.643 120.400 0.002 0.000 2.211 224 K HA -0.127 4.204 4.320 0.019 0.000 0.203 224 K C 2.043 178.609 176.600 -0.057 0.000 1.050 224 K CA 1.111 57.384 56.287 -0.023 0.000 0.945 224 K CB -0.123 32.356 32.500 -0.035 0.000 0.732 224 K HN 0.097 nan 8.250 nan 0.000 0.451 225 F N 1.442 121.169 119.950 -0.371 0.000 2.146 225 F HA -0.082 4.453 4.527 0.013 0.000 0.298 225 F C 2.018 177.626 175.800 -0.320 0.000 1.096 225 F CA 1.206 58.830 58.000 -0.628 0.000 1.275 225 F CB -0.175 38.092 39.000 -1.223 0.000 1.008 225 F HN -0.109 nan 8.300 nan 0.000 0.480 226 R N 0.071 120.608 120.500 0.063 0.000 2.339 226 R HA -0.055 4.297 4.340 0.019 0.000 0.199 226 R C 1.482 177.855 176.300 0.122 0.000 1.018 226 R CA 0.529 56.760 56.100 0.218 0.000 1.036 226 R CB -0.209 30.203 30.300 0.186 0.000 0.899 226 R HN 0.275 nan 8.270 nan 0.000 0.473 227 K N 0.172 120.597 120.400 0.041 0.000 2.393 227 K HA 0.134 4.465 4.320 0.019 0.000 0.193 227 K C 0.369 176.961 176.600 -0.013 0.000 1.026 227 K CA 0.032 56.322 56.287 0.006 0.000 1.064 227 K CB 0.354 32.839 32.500 -0.025 0.000 0.833 227 K HN 0.071 nan 8.250 nan 0.000 0.521 228 L N 1.306 122.527 121.223 -0.004 0.000 2.476 228 L HA 0.045 4.396 4.340 0.019 0.000 0.264 228 L C 0.081 176.927 176.870 -0.039 0.000 1.224 228 L CA 0.067 54.895 54.840 -0.020 0.000 0.821 228 L CB 0.335 42.422 42.059 0.045 0.000 1.101 228 L HN 0.146 nan 8.230 nan 0.000 0.488 229 N N -0.414 118.255 118.700 -0.052 0.000 2.269 229 N HA 0.271 5.022 4.740 0.019 0.000 0.304 229 N C -0.112 175.379 175.510 -0.032 0.000 1.072 229 N CA -0.707 52.312 53.050 -0.051 0.000 0.802 229 N CB 1.743 40.230 38.487 -0.000 0.000 1.348 229 N HN 0.353 nan 8.380 nan 0.000 0.484 230 F N 0.551 120.517 119.950 0.026 0.000 2.293 230 F HA -0.019 4.521 4.527 0.022 0.000 0.297 230 F C 1.613 177.375 175.800 -0.062 0.000 1.089 230 F CA 0.275 58.261 58.000 -0.023 0.000 1.377 230 F CB -0.202 38.791 39.000 -0.011 0.000 1.051 230 F HN 0.496 nan 8.300 nan 0.000 0.511 231 N N 0.724 119.520 118.700 0.161 0.000 2.424 231 N HA 0.192 4.943 4.740 0.019 0.000 0.257 231 N C 0.392 175.915 175.510 0.023 0.000 1.250 231 N CA 0.253 53.342 53.050 0.064 0.000 0.946 231 N CB 0.773 39.294 38.487 0.058 0.000 1.175 231 N HN 0.092 nan 8.380 nan 0.000 0.477 232 G N -0.741 108.059 108.800 -0.001 0.000 2.504 232 G HA2 0.152 4.123 3.960 0.019 0.000 0.288 232 G HA3 0.152 4.123 3.960 0.019 0.000 0.288 232 G C -0.446 174.449 174.900 -0.009 0.000 1.182 232 G CA -0.615 44.477 45.100 -0.013 0.000 0.894 232 G HN 0.772 nan 8.290 nan 0.000 0.521 233 E N -0.524 119.668 120.200 -0.014 0.000 2.529 233 E HA 0.299 4.660 4.350 0.019 0.000 0.259 233 E C 1.410 178.003 176.600 -0.011 0.000 0.966 233 E CA 1.075 57.467 56.400 -0.013 0.000 0.937 233 E CB -0.054 29.635 29.700 -0.018 0.000 0.923 233 E HN 1.079 nan 8.360 nan 0.000 0.468 234 G N 3.597 112.393 108.800 -0.007 0.000 2.241 234 G HA2 -0.292 3.679 3.960 0.019 0.000 0.244 234 G HA3 -0.292 3.679 3.960 0.019 0.000 0.244 234 G C 0.006 174.904 174.900 -0.003 0.000 0.998 234 G CA 0.362 45.458 45.100 -0.006 0.000 0.621 234 G HN 0.607 nan 8.290 nan 0.000 0.519 235 E N 1.272 121.471 120.200 -0.001 0.000 2.280 235 E HA 0.473 4.834 4.350 0.019 0.000 0.264 235 E C -2.359 174.247 176.600 0.010 0.000 1.064 235 E CA -1.971 54.430 56.400 0.002 0.000 0.900 235 E CB 0.692 30.393 29.700 0.001 0.000 1.123 235 E HN 0.117 nan 8.360 nan 0.000 0.418 236 P HA -0.096 nan 4.420 nan 0.000 0.265 236 P C -0.749 176.571 177.300 0.033 0.000 1.187 236 P CA 0.399 63.511 63.100 0.020 0.000 0.766 236 P CB 0.385 32.097 31.700 0.019 0.000 0.820 237 E N 2.631 122.853 120.200 0.036 0.000 2.344 237 E HA 0.042 4.404 4.350 0.019 0.000 0.270 237 E C -0.625 176.019 176.600 0.074 0.000 1.021 237 E CA -0.057 56.371 56.400 0.047 0.000 0.887 237 E CB 0.325 30.046 29.700 0.036 0.000 0.997 237 E HN 0.368 nan 8.360 nan 0.000 0.429 238 E N 4.673 124.937 120.200 0.106 0.000 2.279 238 E HA 0.218 4.579 4.350 0.019 0.000 0.252 238 E C -0.724 175.970 176.600 0.157 0.000 0.894 238 E CA -0.453 56.051 56.400 0.175 0.000 0.785 238 E CB 1.328 31.180 29.700 0.254 0.000 1.237 238 E HN 0.502 nan 8.360 nan 0.000 0.418 239 L N 3.030 124.315 121.223 0.104 0.000 2.490 239 L HA 0.128 4.480 4.340 0.019 0.000 0.274 239 L C 0.642 177.395 176.870 -0.195 0.000 1.201 239 L CA 0.349 55.196 54.840 0.011 0.000 0.869 239 L CB 0.256 42.352 42.059 0.062 0.000 1.123 239 L HN 0.532 nan 8.230 nan 0.000 0.484 240 M N 6.176 125.512 119.600 -0.441 0.000 2.557 240 M HA 0.326 4.817 4.480 0.019 0.000 0.328 240 M C -0.775 175.299 176.300 -0.376 0.000 1.423 240 M CA -0.299 54.340 55.300 -1.102 0.000 1.418 240 M CB -0.113 32.095 32.600 -0.653 0.000 1.381 240 M HN 0.455 nan 8.290 nan 0.000 0.467 241 V N 0.956 120.698 119.914 -0.287 0.000 3.114 241 V HA 0.557 4.688 4.120 0.019 0.000 0.308 241 V C -0.452 175.654 176.094 0.020 0.000 1.168 241 V CA -0.958 61.325 62.300 -0.029 0.000 1.015 241 V CB 1.967 33.900 31.823 0.182 0.000 1.050 241 V HN 0.744 nan 8.190 nan 0.000 0.433 242 D N 2.262 122.694 120.400 0.052 0.000 2.699 242 D HA -0.150 4.501 4.640 0.019 0.000 0.239 242 D C 0.179 176.324 176.300 -0.258 0.000 1.136 242 D CA 1.354 55.435 54.000 0.135 0.000 0.668 242 D CB -0.866 40.007 40.800 0.122 0.000 1.060 242 D HN 1.066 nan 8.370 nan 0.000 0.429 243 N N 0.430 118.905 118.700 -0.375 0.000 2.994 243 N HA 0.080 4.831 4.740 0.019 0.000 0.306 243 N C -0.102 175.093 175.510 -0.526 0.000 1.348 243 N CA -0.558 51.864 53.050 -1.047 0.000 1.109 243 N CB -0.405 37.690 38.487 -0.654 0.000 1.415 243 N HN 0.418 nan 8.380 nan 0.000 0.529 244 W N -0.503 120.640 121.300 -0.262 0.000 2.761 244 W HA 0.544 5.214 4.660 0.017 0.000 0.340 244 W C -0.478 176.173 176.519 0.220 0.000 1.072 244 W CA -1.082 56.311 57.345 0.080 0.000 1.215 244 W CB 0.752 30.252 29.460 0.067 0.000 1.420 244 W HN -0.114 nan 8.180 nan 0.000 0.519 245 R N 4.092 124.845 120.500 0.422 0.000 2.349 245 R HA 0.415 4.766 4.340 0.019 0.000 0.299 245 R C -2.133 174.329 176.300 0.270 0.000 1.027 245 R CA -1.461 54.771 56.100 0.221 0.000 0.958 245 R CB 1.514 31.968 30.300 0.257 0.000 1.047 245 R HN 0.191 nan 8.270 nan 0.000 0.468 246 P HA 0.087 nan 4.420 nan 0.000 0.274 246 P C -0.964 176.389 177.300 0.089 0.000 1.246 246 P CA -0.344 62.903 63.100 0.246 0.000 0.795 246 P CB 0.732 32.515 31.700 0.137 0.000 1.006 247 A N 2.123 124.979 122.820 0.060 0.000 2.540 247 A HA 0.098 4.429 4.320 0.019 0.000 0.239 247 A C 0.502 178.065 177.584 -0.035 0.000 1.061 247 A CA 0.271 52.291 52.037 -0.029 0.000 0.758 247 A CB -0.444 18.531 19.000 -0.042 0.000 0.991 247 A HN 0.447 nan 8.150 nan 0.000 0.502 248 Q N 0.912 120.679 119.800 -0.055 0.000 2.241 248 Q HA 0.478 4.829 4.340 0.019 0.000 0.262 248 Q C -2.530 173.443 176.000 -0.046 0.000 1.014 248 Q CA -2.111 53.669 55.803 -0.037 0.000 0.885 248 Q CB 0.245 28.976 28.738 -0.012 0.000 1.311 248 Q HN 0.477 nan 8.270 nan 0.000 0.461 249 P HA -0.019 nan 4.420 nan 0.000 0.264 249 P C 0.491 177.772 177.300 -0.031 0.000 1.193 249 P CA -0.072 63.008 63.100 -0.033 0.000 0.763 249 P CB 0.485 32.171 31.700 -0.023 0.000 0.810 250 L N 4.031 125.225 121.223 -0.049 0.000 2.156 250 L HA -0.086 4.266 4.340 0.019 0.000 0.208 250 L C 1.084 177.950 176.870 -0.007 0.000 1.095 250 L CA 1.530 56.340 54.840 -0.052 0.000 0.770 250 L CB -0.773 41.238 42.059 -0.081 0.000 0.914 250 L HN 0.416 nan 8.230 nan 0.000 0.439 251 K N -0.955 119.441 120.400 -0.006 0.000 1.867 251 K HA -0.307 4.024 4.320 0.019 0.000 0.140 251 K C 0.215 176.824 176.600 0.015 0.000 1.408 251 K CA 1.634 57.925 56.287 0.007 0.000 0.461 251 K CB -1.337 31.174 32.500 0.018 0.000 0.594 251 K HN 0.274 nan 8.250 nan 0.000 0.888 252 N N 3.115 121.831 118.700 0.027 0.000 3.259 252 N HA 0.083 4.835 4.740 0.019 0.000 0.308 252 N C -0.559 174.980 175.510 0.048 0.000 1.334 252 N CA 0.490 53.560 53.050 0.032 0.000 1.202 252 N CB -0.098 38.408 38.487 0.031 0.000 1.485 252 N HN 0.192 nan 8.380 nan 0.000 0.549 253 R N 0.086 120.615 120.500 0.050 0.000 2.771 253 R HA 0.345 4.696 4.340 0.019 0.000 0.274 253 R C -0.685 175.651 176.300 0.060 0.000 0.987 253 R CA -0.665 55.482 56.100 0.078 0.000 0.908 253 R CB 2.364 32.738 30.300 0.124 0.000 1.213 253 R HN 0.178 nan 8.270 nan 0.000 0.468 254 Q N 2.364 122.214 119.800 0.083 0.000 2.353 254 Q HA 0.459 4.811 4.340 0.019 0.000 0.268 254 Q C -1.149 174.917 176.000 0.110 0.000 1.045 254 Q CA -0.640 55.204 55.803 0.068 0.000 0.811 254 Q CB 1.662 30.434 28.738 0.057 0.000 1.305 254 Q HN 0.535 nan 8.270 nan 0.000 0.447 255 I N 3.650 124.268 120.570 0.081 0.000 2.331 255 I HA 0.313 4.494 4.170 0.019 0.000 0.292 255 I C -0.251 175.958 176.117 0.154 0.000 0.998 255 I CA -0.451 60.931 61.300 0.138 0.000 1.267 255 I CB 1.218 39.236 38.000 0.030 0.000 1.386 255 I HN 0.437 nan 8.210 nan 0.000 0.476 256 K N 4.925 125.451 120.400 0.209 0.000 2.156 256 K HA 0.793 5.125 4.320 0.019 0.000 0.254 256 K C -0.687 176.030 176.600 0.194 0.000 0.950 256 K CA -0.682 55.694 56.287 0.149 0.000 0.849 256 K CB 2.160 34.721 32.500 0.102 0.000 1.100 256 K HN 0.668 nan 8.250 nan 0.000 0.434 257 A N 0.617 123.468 122.820 0.051 0.000 2.340 257 A HA 0.318 4.650 4.320 0.019 0.000 0.331 257 A C 0.568 178.001 177.584 -0.251 0.000 1.140 257 A CA -0.656 51.295 52.037 -0.143 0.000 0.801 257 A CB 1.107 19.880 19.000 -0.378 0.000 1.234 257 A HN 0.767 nan 8.150 nan 0.000 0.469 258 S N 0.387 115.844 115.700 -0.405 0.000 2.575 258 S HA 0.344 4.826 4.470 0.019 0.000 0.215 258 S C 0.110 174.770 174.600 0.100 0.000 0.966 258 S CA 0.232 58.225 58.200 -0.345 0.000 0.911 258 S CB -0.721 61.889 63.200 -0.983 0.000 0.780 258 S HN 1.184 nan 8.310 nan 0.000 0.514 259 F N -0.450 119.474 119.950 -0.042 0.000 2.629 259 F HA 0.812 5.351 4.527 0.020 0.000 0.316 259 F C -0.422 175.268 175.800 -0.183 0.000 1.081 259 F CA -1.679 56.254 58.000 -0.113 0.000 0.954 259 F CB 0.976 39.849 39.000 -0.212 0.000 1.337 259 F HN -0.315 nan 8.300 nan 0.000 0.474 260 K N 0.000 120.174 120.400 -0.377 0.000 2.780 260 K HA 0.000 4.331 4.320 0.019 0.000 0.191 260 K CA 0.000 56.044 56.287 -0.404 0.000 0.838 260 K CB 0.000 32.212 32.500 -0.481 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543