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 2yzj_1_B DATA FIRST_RESID 10 DATA SEQUENCE ILSHQSIKNL LGKVILNYSE ENVRENGYDL RIcGDKYYEL VQGAELPEKK DATA SEQUENCE ATLREIEFKE RAILSANHTY LFEScEEFNX PADLAVLITL KSTLARNGFL DATA SEQUENCE APPTVIDAGY KGKVNVAITA VYNSSLKKGX ATHHLIFLKL DKPTERLYNG DATA SEQUENCE KYQGGILI 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.163 176.117 0.077 0.000 1.063 10 I CA 0.000 61.339 61.300 0.065 0.000 1.566 10 I CB 0.000 38.032 38.000 0.053 0.000 1.214 11 L N 5.880 127.169 121.223 0.110 0.000 2.380 11 L HA 0.349 4.690 4.340 0.001 0.000 0.273 11 L C 0.857 177.779 176.870 0.086 0.000 1.138 11 L CA -0.161 54.725 54.840 0.078 0.000 0.832 11 L CB 1.438 43.522 42.059 0.041 0.000 1.124 11 L HN 0.725 nan 8.230 nan 0.000 0.454 12 S N 0.863 116.601 115.700 0.063 0.000 2.661 12 S HA 0.046 4.516 4.470 0.001 0.000 0.265 12 S C 1.149 175.811 174.600 0.103 0.000 1.225 12 S CA -0.472 57.783 58.200 0.092 0.000 0.986 12 S CB 0.722 63.970 63.200 0.081 0.000 1.008 12 S HN 0.740 nan 8.310 nan 0.000 0.565 13 H N 1.521 120.617 119.070 0.044 0.000 2.290 13 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 13 H C 2.192 177.524 175.328 0.007 0.000 1.087 13 H CA 2.566 58.639 56.048 0.041 0.000 1.291 13 H CB -0.456 29.331 29.762 0.040 0.000 1.369 13 H HN 0.835 nan 8.280 nan 0.000 0.492 14 Q N 0.257 120.185 119.800 0.214 0.000 2.124 14 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 14 Q C 2.356 178.335 176.000 -0.035 0.000 0.977 14 Q CA 1.633 57.499 55.803 0.105 0.000 0.850 14 Q CB -0.580 28.225 28.738 0.112 0.000 0.901 14 Q HN 0.312 nan 8.270 nan 0.000 0.429 15 S N 1.211 116.888 115.700 -0.038 0.000 2.383 15 S HA 0.035 4.505 4.470 0.001 0.000 0.227 15 S C 2.066 176.560 174.600 -0.177 0.000 1.026 15 S CA 0.938 59.089 58.200 -0.082 0.000 0.981 15 S CB -0.174 62.996 63.200 -0.051 0.000 0.818 15 S HN 0.334 nan 8.310 nan 0.000 0.472 16 I N 1.314 121.753 120.570 -0.219 0.000 2.353 16 I HA -0.126 4.044 4.170 0.001 0.000 0.248 16 I C 2.452 178.372 176.117 -0.329 0.000 1.119 16 I CA 0.965 62.051 61.300 -0.356 0.000 1.417 16 I CB -0.234 37.599 38.000 -0.277 0.000 1.078 16 I HN 0.212 nan 8.210 nan 0.000 0.421 17 K N 1.159 121.380 120.400 -0.299 0.000 2.152 17 K HA -0.181 4.140 4.320 0.001 0.000 0.206 17 K C 1.667 178.125 176.600 -0.236 0.000 1.048 17 K CA 1.339 57.461 56.287 -0.275 0.000 0.933 17 K CB -0.003 32.356 32.500 -0.235 0.000 0.721 17 K HN 0.316 nan 8.250 nan 0.000 0.447 18 N N 0.630 119.212 118.700 -0.196 0.000 2.512 18 N HA -0.073 4.667 4.740 0.001 0.000 0.183 18 N C 1.328 176.722 175.510 -0.194 0.000 1.073 18 N CA 0.671 53.624 53.050 -0.162 0.000 0.911 18 N CB 0.156 38.575 38.487 -0.114 0.000 0.964 18 N HN 0.278 nan 8.380 nan 0.000 0.447 19 L N 0.500 121.566 121.223 -0.262 0.000 2.509 19 L HA 0.165 4.505 4.340 0.001 0.000 0.222 19 L C 0.532 177.215 176.870 -0.312 0.000 1.123 19 L CA 0.024 54.702 54.840 -0.270 0.000 0.856 19 L CB -0.055 41.788 42.059 -0.360 0.000 0.985 19 L HN -0.022 nan 8.230 nan 0.000 0.456 20 L N 0.713 121.679 121.223 -0.428 0.000 2.455 20 L HA 0.143 4.484 4.340 0.001 0.000 0.272 20 L C 1.389 177.965 176.870 -0.491 0.000 1.174 20 L CA 0.657 55.065 54.840 -0.721 0.000 0.869 20 L CB 0.161 41.547 42.059 -1.121 0.000 1.130 20 L HN 0.359 nan 8.230 nan 0.000 0.474 21 G N 2.251 110.884 108.800 -0.278 0.000 2.199 21 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 21 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 21 G C 0.810 175.700 174.900 -0.016 0.000 0.982 21 G CA 0.678 45.800 45.100 0.037 0.000 0.632 21 G HN 0.663 nan 8.290 nan 0.000 0.529 22 K N -0.664 119.692 120.400 -0.074 0.000 2.431 22 K HA 0.538 4.858 4.320 0.001 0.000 0.213 22 K C 2.213 178.794 176.600 -0.032 0.000 1.258 22 K CA 1.299 57.559 56.287 -0.047 0.000 0.845 22 K CB -0.163 32.302 32.500 -0.059 0.000 1.498 22 K HN 0.301 nan 8.250 nan 0.000 0.451 23 V N 1.091 120.974 119.914 -0.052 0.000 2.949 23 V HA 0.315 4.435 4.120 0.001 0.000 0.245 23 V C 0.584 176.680 176.094 0.003 0.000 1.086 23 V CA 0.527 62.837 62.300 0.017 0.000 1.097 23 V CB 0.083 31.926 31.823 0.033 0.000 0.762 23 V HN 0.136 nan 8.190 nan 0.000 0.470 24 I N 1.676 122.168 120.570 -0.131 0.000 2.359 24 I HA 0.372 4.543 4.170 0.001 0.000 0.284 24 I C -0.790 175.241 176.117 -0.142 0.000 1.018 24 I CA -0.062 61.072 61.300 -0.277 0.000 1.173 24 I CB 1.128 38.883 38.000 -0.409 0.000 1.326 24 I HN 0.048 nan 8.210 nan 0.000 0.462 25 L N 6.066 127.189 121.223 -0.166 0.000 2.352 25 L HA 0.512 4.853 4.340 0.001 0.000 0.269 25 L C 0.362 177.198 176.870 -0.057 0.000 1.034 25 L CA -0.873 53.957 54.840 -0.017 0.000 0.806 25 L CB 0.894 42.923 42.059 -0.051 0.000 1.244 25 L HN 0.643 nan 8.230 nan 0.000 0.447 26 N N 0.462 119.119 118.700 -0.071 0.000 2.756 26 N HA -0.237 4.504 4.740 0.001 0.000 0.248 26 N C -0.806 174.643 175.510 -0.102 0.000 1.062 26 N CA 0.838 53.806 53.050 -0.136 0.000 0.696 26 N CB -1.693 36.746 38.487 -0.082 0.000 0.946 26 N HN 0.650 nan 8.380 nan 0.000 0.548 27 Y N -1.558 118.716 120.300 -0.042 0.000 2.418 27 Y HA 0.739 5.289 4.550 -0.001 0.000 0.327 27 Y C 0.625 176.588 175.900 0.106 0.000 1.309 27 Y CA -1.266 56.860 58.100 0.043 0.000 1.423 27 Y CB 0.814 39.249 38.460 -0.042 0.000 1.423 27 Y HN 0.008 nan 8.280 nan 0.000 0.532 28 S N -0.135 115.837 115.700 0.454 0.000 2.707 28 S HA 0.263 4.733 4.470 0.001 0.000 0.303 28 S C 0.060 174.883 174.600 0.372 0.000 1.132 28 S CA -0.685 57.675 58.200 0.267 0.000 1.046 28 S CB 0.788 64.065 63.200 0.129 0.000 1.004 28 S HN 0.840 nan 8.310 nan 0.000 0.483 29 E N 2.616 123.015 120.200 0.331 0.000 2.118 29 E HA -0.220 4.130 4.350 0.001 0.000 0.195 29 E C 1.666 178.355 176.600 0.148 0.000 0.992 29 E CA 1.669 58.213 56.400 0.239 0.000 0.804 29 E CB 0.034 29.848 29.700 0.189 0.000 0.741 29 E HN 0.918 nan 8.360 nan 0.000 0.458 30 E N 0.773 121.035 120.200 0.102 0.000 2.268 30 E HA -0.159 4.192 4.350 0.001 0.000 0.195 30 E C 1.172 177.773 176.600 0.003 0.000 0.995 30 E CA 0.903 57.335 56.400 0.054 0.000 0.836 30 E CB -0.179 29.535 29.700 0.024 0.000 0.763 30 E HN 0.123 nan 8.360 nan 0.000 0.491 31 N N 0.632 119.303 118.700 -0.048 0.000 2.461 31 N HA 0.030 4.771 4.740 0.001 0.000 0.188 31 N C -0.693 174.632 175.510 -0.309 0.000 1.134 31 N CA 0.228 53.106 53.050 -0.286 0.000 0.878 31 N CB 0.646 38.794 38.487 -0.566 0.000 0.972 31 N HN -0.003 nan 8.380 nan 0.000 0.456 32 V N 2.619 122.528 119.914 -0.009 0.000 2.389 32 V HA 0.226 4.346 4.120 0.001 0.000 0.264 32 V C 0.621 176.793 176.094 0.130 0.000 1.049 32 V CA -0.425 61.921 62.300 0.075 0.000 0.932 32 V CB 0.590 32.362 31.823 -0.084 0.000 1.011 32 V HN 0.136 nan 8.190 nan 0.000 0.475 33 R N 3.538 124.132 120.500 0.157 0.000 2.583 33 R HA 0.411 4.751 4.340 0.001 0.000 0.212 33 R C 1.335 177.809 176.300 0.290 0.000 1.350 33 R CA -0.714 55.497 56.100 0.186 0.000 0.985 33 R CB 0.020 30.345 30.300 0.042 0.000 2.068 33 R HN 0.528 nan 8.270 nan 0.000 0.516 34 E N 1.058 121.369 120.200 0.185 0.000 2.058 34 E HA -0.182 4.168 4.350 0.001 0.000 0.194 34 E C 0.164 176.887 176.600 0.204 0.000 0.997 34 E CA 1.865 58.363 56.400 0.164 0.000 0.801 34 E CB -0.180 29.584 29.700 0.106 0.000 0.746 34 E HN 0.661 nan 8.360 nan 0.000 0.450 35 N N -1.499 117.344 118.700 0.238 0.000 2.577 35 N HA 0.380 5.121 4.740 0.001 0.000 0.285 35 N C -0.369 175.306 175.510 0.275 0.000 1.658 35 N CA 0.144 53.324 53.050 0.216 0.000 0.865 35 N CB 1.002 39.578 38.487 0.149 0.000 1.419 35 N HN 0.176 nan 8.380 nan 0.000 0.495 36 G N -0.793 108.239 108.800 0.387 0.000 2.349 36 G HA2 0.372 4.332 3.960 0.001 0.000 0.294 36 G HA3 0.372 4.332 3.960 0.001 0.000 0.294 36 G C -2.541 172.681 174.900 0.537 0.000 1.380 36 G CA -0.924 44.469 45.100 0.488 0.000 0.811 36 G HN 0.119 nan 8.290 nan 0.000 0.519 37 Y N 0.707 121.296 120.300 0.481 0.000 2.409 37 Y HA 0.588 5.135 4.550 -0.004 0.000 0.343 37 Y C -1.015 175.071 175.900 0.311 0.000 0.973 37 Y CA -0.898 57.422 58.100 0.366 0.000 1.064 37 Y CB 2.201 40.939 38.460 0.463 0.000 1.207 37 Y HN 0.370 nan 8.280 nan 0.000 0.452 38 D N 5.984 126.121 120.400 -0.438 0.000 2.365 38 D HA 0.155 4.795 4.640 0.001 0.000 0.237 38 D C -0.645 175.553 176.300 -0.171 0.000 1.190 38 D CA -0.028 53.832 54.000 -0.232 0.000 0.867 38 D CB 1.001 41.644 40.800 -0.262 0.000 1.050 38 D HN 0.511 nan 8.370 nan 0.000 0.491 39 L N 3.175 124.517 121.223 0.197 0.000 2.426 39 L HA 0.211 4.552 4.340 0.001 0.000 0.271 39 L C 0.179 177.159 176.870 0.183 0.000 1.169 39 L CA 0.268 55.304 54.840 0.327 0.000 0.836 39 L CB 0.346 42.607 42.059 0.337 0.000 1.112 39 L HN 0.226 nan 8.230 nan 0.000 0.465 40 R N 4.224 124.830 120.500 0.177 0.000 2.732 40 R HA 0.604 4.945 4.340 0.001 0.000 0.278 40 R C -0.948 175.415 176.300 0.105 0.000 0.976 40 R CA -0.980 55.174 56.100 0.090 0.000 0.963 40 R CB 1.454 31.787 30.300 0.054 0.000 1.150 40 R HN 0.638 nan 8.270 nan 0.000 0.478 41 I N -1.410 119.194 120.570 0.056 0.000 2.385 41 I HA 0.503 4.674 4.170 0.001 0.000 0.294 41 I C -0.171 176.032 176.117 0.144 0.000 0.988 41 I CA -0.221 61.153 61.300 0.122 0.000 1.265 41 I CB 1.086 39.063 38.000 -0.039 0.000 1.388 41 I HN 0.516 nan 8.210 nan 0.000 0.480 42 c N 2.702 121.448 118.600 0.243 0.000 3.256 42 c HA 1.001 5.571 4.570 0.001 0.000 0.354 42 c C 0.467 174.727 174.090 0.284 0.000 4.167 42 c CA 0.048 56.436 56.329 0.099 0.000 1.360 42 c CB 0.852 43.380 42.510 0.029 0.000 4.682 42 c HN 1.492 nan 8.230 nan 0.000 0.466 43 G N 0.864 109.761 108.800 0.163 0.000 2.662 43 G HA2 -0.020 3.940 3.960 0.001 0.000 0.686 43 G HA3 -0.020 3.940 3.960 0.001 0.000 0.686 43 G C -0.493 174.552 174.900 0.241 0.000 1.271 43 G CA 0.225 45.468 45.100 0.239 0.000 0.816 43 G HN 0.685 nan 8.290 nan 0.000 0.608 44 D N 0.549 121.070 120.400 0.202 0.000 2.224 44 D HA 0.053 4.693 4.640 0.001 0.000 0.205 44 D C 1.210 177.652 176.300 0.236 0.000 0.965 44 D CA 1.505 55.608 54.000 0.172 0.000 0.852 44 D CB 0.201 41.069 40.800 0.114 0.000 0.947 44 D HN 0.575 nan 8.370 nan 0.000 0.494 45 K N -0.812 119.740 120.400 0.253 0.000 2.533 45 K HA 0.395 4.715 4.320 0.001 0.000 0.272 45 K C -1.137 175.504 176.600 0.068 0.000 0.985 45 K CA -0.942 55.403 56.287 0.097 0.000 0.876 45 K CB 2.554 34.935 32.500 -0.199 0.000 1.452 45 K HN -0.069 nan 8.250 nan 0.000 0.439 46 Y N -1.703 118.353 120.300 -0.406 0.000 2.634 46 Y HA 0.679 5.229 4.550 0.000 0.000 0.340 46 Y C -1.420 174.071 175.900 -0.682 0.000 1.058 46 Y CA -1.224 56.580 58.100 -0.494 0.000 1.081 46 Y CB 1.110 39.117 38.460 -0.755 0.000 1.295 46 Y HN 0.457 nan 8.280 nan 0.000 0.487 47 Y N 0.250 120.410 120.300 -0.233 0.000 2.462 47 Y HA 0.396 4.946 4.550 -0.001 0.000 0.346 47 Y C -0.546 175.258 175.900 -0.160 0.000 0.976 47 Y CA -1.148 56.818 58.100 -0.224 0.000 1.044 47 Y CB 2.300 40.671 38.460 -0.149 0.000 1.230 47 Y HN 0.706 nan 8.280 nan 0.000 0.455 48 E N 2.796 122.958 120.200 -0.062 0.000 2.133 48 E HA 0.411 4.761 4.350 0.001 0.000 0.274 48 E C -1.650 174.846 176.600 -0.173 0.000 0.930 48 E CA -0.908 55.340 56.400 -0.253 0.000 0.770 48 E CB 0.936 30.555 29.700 -0.135 0.000 1.104 48 E HN 0.560 nan 8.360 nan 0.000 0.403 49 L N 4.981 126.067 121.223 -0.229 0.000 2.360 49 L HA 0.049 4.389 4.340 0.001 0.000 0.276 49 L C 0.997 177.830 176.870 -0.060 0.000 1.121 49 L CA 0.368 55.139 54.840 -0.116 0.000 0.845 49 L CB 1.345 43.331 42.059 -0.122 0.000 1.143 49 L HN 0.626 nan 8.230 nan 0.000 0.452 50 V N 0.097 119.996 119.914 -0.026 0.000 3.635 50 V HA 0.309 4.429 4.120 0.001 0.000 0.266 50 V C 0.293 176.380 176.094 -0.013 0.000 1.316 50 V CA -0.102 62.206 62.300 0.013 0.000 1.060 50 V CB -0.085 31.751 31.823 0.021 0.000 0.820 50 V HN 0.788 nan 8.190 nan 0.000 0.447 51 Q N 0.437 120.219 119.800 -0.030 0.000 2.315 51 Q HA 0.626 4.967 4.340 0.001 0.000 0.273 51 Q C 0.136 176.111 176.000 -0.041 0.000 1.053 51 Q CA -0.226 55.558 55.803 -0.033 0.000 0.817 51 Q CB 2.213 30.939 28.738 -0.020 0.000 1.326 51 Q HN 0.510 nan 8.270 nan 0.000 0.423 52 G N 1.202 109.975 108.800 -0.045 0.000 2.664 52 G HA2 0.431 4.391 3.960 0.001 0.000 0.242 52 G HA3 0.431 4.391 3.960 0.001 0.000 0.242 52 G C -0.495 174.387 174.900 -0.030 0.000 1.225 52 G CA 0.215 45.290 45.100 -0.043 0.000 0.849 52 G HN 0.676 nan 8.290 nan 0.000 0.581 53 A N 0.282 123.086 122.820 -0.027 0.000 2.282 53 A HA 0.698 5.018 4.320 0.001 0.000 0.319 53 A C 0.102 177.677 177.584 -0.015 0.000 1.121 53 A CA -0.618 51.408 52.037 -0.018 0.000 0.836 53 A CB 0.935 19.927 19.000 -0.014 0.000 1.146 53 A HN 0.625 nan 8.150 nan 0.000 0.494 54 E N 1.158 121.352 120.200 -0.011 0.000 3.037 54 E HA 0.257 4.608 4.350 0.001 0.000 0.220 54 E C -1.328 175.268 176.600 -0.006 0.000 1.142 54 E CA -0.556 55.838 56.400 -0.009 0.000 0.888 54 E CB 0.785 30.479 29.700 -0.010 0.000 1.329 54 E HN 0.408 nan 8.360 nan 0.000 0.409 55 L N 3.082 124.302 121.223 -0.004 0.000 2.461 55 L HA 0.094 4.434 4.340 0.001 0.000 0.272 55 L C -0.713 176.155 176.870 -0.002 0.000 1.197 55 L CA -1.052 53.787 54.840 -0.001 0.000 0.836 55 L CB -0.067 41.995 42.059 0.004 0.000 1.105 55 L HN 0.356 nan 8.230 nan 0.000 0.477 56 P HA 0.064 nan 4.420 nan 0.000 0.252 56 P C 0.603 177.900 177.300 -0.004 0.000 1.218 56 P CA 0.293 63.392 63.100 -0.001 0.000 0.807 56 P CB 0.626 32.325 31.700 -0.002 0.000 1.072 57 E N 0.815 121.012 120.200 -0.006 0.000 2.106 57 E HA -0.070 4.280 4.350 0.001 0.000 0.192 57 E C 1.046 177.642 176.600 -0.007 0.000 0.984 57 E CA 1.044 57.439 56.400 -0.008 0.000 0.806 57 E CB -0.133 29.562 29.700 -0.008 0.000 0.750 57 E HN 0.232 nan 8.360 nan 0.000 0.458 58 K N 1.038 121.435 120.400 -0.006 0.000 2.450 58 K HA 0.230 4.550 4.320 0.001 0.000 0.257 58 K C -0.963 175.634 176.600 -0.005 0.000 0.953 58 K CA -0.470 55.813 56.287 -0.006 0.000 0.844 58 K CB 0.820 33.315 32.500 -0.008 0.000 1.103 58 K HN -0.181 nan 8.250 nan 0.000 0.429 59 K N 1.567 121.964 120.400 -0.004 0.000 2.138 59 K HA 0.318 4.639 4.320 0.001 0.000 0.251 59 K C 0.044 176.637 176.600 -0.012 0.000 1.015 59 K CA -0.603 55.683 56.287 -0.003 0.000 0.917 59 K CB 0.891 33.392 32.500 0.002 0.000 1.021 59 K HN 0.644 nan 8.250 nan 0.000 0.485 60 A N 1.151 123.961 122.820 -0.017 0.000 2.448 60 A HA 0.106 4.427 4.320 0.001 0.000 0.239 60 A C -0.147 177.421 177.584 -0.027 0.000 1.080 60 A CA 0.003 52.024 52.037 -0.027 0.000 0.779 60 A CB 0.057 19.035 19.000 -0.037 0.000 1.026 60 A HN 0.611 nan 8.150 nan 0.000 0.499 61 T N 2.322 116.861 114.554 -0.025 0.000 2.817 61 T HA 0.505 4.855 4.350 0.001 0.000 0.293 61 T C -0.068 174.621 174.700 -0.017 0.000 0.964 61 T CA 0.098 62.187 62.100 -0.017 0.000 1.085 61 T CB 0.090 68.951 68.868 -0.012 0.000 0.921 61 T HN 0.406 nan 8.240 nan 0.000 0.502 62 L N 2.858 124.078 121.223 -0.004 0.000 2.334 62 L HA 0.647 4.988 4.340 0.001 0.000 0.272 62 L C 0.375 177.276 176.870 0.052 0.000 1.020 62 L CA -1.096 53.759 54.840 0.025 0.000 0.812 62 L CB 1.660 43.743 42.059 0.039 0.000 1.264 62 L HN 0.419 nan 8.230 nan 0.000 0.439 63 R N 1.700 122.224 120.500 0.039 0.000 2.343 63 R HA 0.258 4.598 4.340 0.001 0.000 0.320 63 R C -0.654 175.608 176.300 -0.063 0.000 0.956 63 R CA -0.516 55.578 56.100 -0.010 0.000 0.836 63 R CB 1.370 31.641 30.300 -0.048 0.000 1.151 63 R HN 0.631 nan 8.270 nan 0.000 0.450 64 E N 5.163 125.315 120.200 -0.080 0.000 2.259 64 E HA 0.204 4.554 4.350 0.001 0.000 0.281 64 E C -0.835 175.523 176.600 -0.404 0.000 1.037 64 E CA -0.311 55.896 56.400 -0.322 0.000 0.854 64 E CB 0.715 30.343 29.700 -0.121 0.000 1.051 64 E HN 0.489 nan 8.360 nan 0.000 0.409 65 I N 3.246 123.417 120.570 -0.664 0.000 2.545 65 I HA 0.196 4.366 4.170 0.001 0.000 0.292 65 I C -0.313 175.559 176.117 -0.408 0.000 1.040 65 I CA -1.139 59.805 61.300 -0.593 0.000 1.068 65 I CB 1.860 39.218 38.000 -1.071 0.000 1.251 65 I HN 0.482 nan 8.210 nan 0.000 0.424 66 E N 4.748 124.860 120.200 -0.146 0.000 2.366 66 E HA 0.041 4.391 4.350 0.001 0.000 0.266 66 E C -1.143 175.602 176.600 0.242 0.000 1.015 66 E CA 0.114 56.532 56.400 0.030 0.000 0.906 66 E CB 0.402 30.129 29.700 0.045 0.000 0.979 66 E HN 0.294 nan 8.360 nan 0.000 0.443 67 F N 6.051 126.091 119.950 0.151 0.000 2.451 67 F HA 0.274 4.801 4.527 -0.001 0.000 0.356 67 F C 0.583 176.460 175.800 0.129 0.000 1.178 67 F CA -0.801 57.354 58.000 0.259 0.000 1.210 67 F CB -0.168 38.998 39.000 0.276 0.000 1.504 67 F HN 0.560 nan 8.300 nan 0.000 0.598 68 K N 2.022 122.641 120.400 0.364 0.000 2.005 68 K HA 0.014 4.334 4.320 0.001 0.000 0.214 68 K C 1.085 177.708 176.600 0.038 0.000 1.030 68 K CA 0.920 57.294 56.287 0.144 0.000 0.955 68 K CB 0.318 32.894 32.500 0.127 0.000 0.767 68 K HN 0.297 nan 8.250 nan 0.000 0.446 69 E N -0.235 120.010 120.200 0.075 0.000 2.414 69 E HA 0.169 4.519 4.350 0.001 0.000 0.208 69 E C 0.011 176.638 176.600 0.046 0.000 0.820 69 E CA 0.274 56.674 56.400 0.000 0.000 1.143 69 E CB 1.097 30.800 29.700 0.005 0.000 1.150 69 E HN 0.137 nan 8.360 nan 0.000 0.540 70 R N -0.112 120.482 120.500 0.157 0.000 2.626 70 R HA 0.644 4.984 4.340 0.001 0.000 0.274 70 R C -1.114 175.275 176.300 0.147 0.000 1.031 70 R CA -0.549 55.643 56.100 0.154 0.000 0.898 70 R CB 2.272 32.606 30.300 0.057 0.000 1.222 70 R HN -0.055 nan 8.270 nan 0.000 0.455 71 A N 3.915 126.706 122.820 -0.048 0.000 2.260 71 A HA 0.462 4.782 4.320 0.001 0.000 0.308 71 A C -0.163 177.274 177.584 -0.245 0.000 1.254 71 A CA -0.550 51.167 52.037 -0.533 0.000 0.874 71 A CB 0.341 18.685 19.000 -1.093 0.000 1.153 71 A HN 0.451 nan 8.150 nan 0.000 0.527 72 I N 3.832 124.366 120.570 -0.060 0.000 2.325 72 I HA 0.269 4.439 4.170 0.001 0.000 0.291 72 I C -0.606 175.446 176.117 -0.109 0.000 1.019 72 I CA -0.310 60.977 61.300 -0.021 0.000 1.302 72 I CB 0.527 38.561 38.000 0.056 0.000 1.401 72 I HN 0.390 nan 8.210 nan 0.000 0.485 73 L N 5.483 126.604 121.223 -0.169 0.000 2.334 73 L HA 0.463 4.803 4.340 0.001 0.000 0.276 73 L C 0.502 177.380 176.870 0.013 0.000 1.014 73 L CA -0.061 54.590 54.840 -0.314 0.000 0.815 73 L CB 1.689 43.540 42.059 -0.348 0.000 1.268 73 L HN 0.449 nan 8.230 nan 0.000 0.428 74 S N 0.924 116.724 115.700 0.166 0.000 2.565 74 S HA 0.764 5.234 4.470 0.001 0.000 0.290 74 S C 0.074 174.825 174.600 0.252 0.000 1.150 74 S CA -0.711 57.561 58.200 0.121 0.000 1.058 74 S CB 1.628 64.765 63.200 -0.104 0.000 1.032 74 S HN 0.775 nan 8.310 nan 0.000 0.510 75 A N 2.221 125.149 122.820 0.180 0.000 2.520 75 A HA 0.321 4.641 4.320 0.001 0.000 0.235 75 A C 0.670 178.396 177.584 0.238 0.000 1.065 75 A CA -0.030 52.090 52.037 0.138 0.000 0.764 75 A CB -0.739 18.279 19.000 0.030 0.000 1.002 75 A HN 1.078 nan 8.150 nan 0.000 0.502 76 N N -0.678 118.091 118.700 0.115 0.000 2.741 76 N HA -0.185 4.555 4.740 0.001 0.000 0.250 76 N C -0.831 174.648 175.510 -0.051 0.000 1.115 76 N CA 1.257 54.323 53.050 0.027 0.000 0.724 76 N CB -1.590 36.878 38.487 -0.032 0.000 1.090 76 N HN 0.846 nan 8.380 nan 0.000 0.558 77 H N -1.181 117.930 119.070 0.068 0.000 2.690 77 H HA 0.513 5.069 4.556 -0.000 0.000 0.368 77 H C -0.383 174.920 175.328 -0.041 0.000 1.150 77 H CA -0.252 55.776 56.048 -0.033 0.000 1.174 77 H CB 1.544 31.266 29.762 -0.066 0.000 1.684 77 H HN -0.091 nan 8.280 nan 0.000 0.538 78 T N 2.556 117.041 114.554 -0.116 0.000 2.867 78 T HA 0.399 4.749 4.350 0.001 0.000 0.282 78 T C -0.942 173.563 174.700 -0.325 0.000 1.000 78 T CA -0.485 61.582 62.100 -0.055 0.000 1.042 78 T CB 0.296 69.142 68.868 -0.037 0.000 0.973 78 T HN 0.322 nan 8.240 nan 0.000 0.465 79 Y N 1.318 121.676 120.300 0.097 0.000 2.462 79 Y HA 0.567 5.115 4.550 -0.004 0.000 0.346 79 Y C -0.183 175.627 175.900 -0.150 0.000 0.976 79 Y CA -1.223 56.851 58.100 -0.043 0.000 1.044 79 Y CB 1.428 39.844 38.460 -0.072 0.000 1.230 79 Y HN 0.338 nan 8.280 nan 0.000 0.455 80 L N 3.996 125.145 121.223 -0.122 0.000 2.296 80 L HA 0.537 4.877 4.340 0.001 0.000 0.286 80 L C -1.312 175.424 176.870 -0.224 0.000 1.023 80 L CA -0.490 54.304 54.840 -0.077 0.000 0.812 80 L CB 0.842 42.895 42.059 -0.009 0.000 1.223 80 L HN 0.489 nan 8.230 nan 0.000 0.421 81 F N 0.858 120.926 119.950 0.198 0.000 2.532 81 F HA 0.375 4.898 4.527 -0.005 0.000 0.321 81 F C 0.375 176.284 175.800 0.182 0.000 1.089 81 F CA -0.724 57.395 58.000 0.198 0.000 0.926 81 F CB 1.952 41.041 39.000 0.148 0.000 1.168 81 F HN 0.419 nan 8.300 nan 0.000 0.459 82 E N 1.541 121.993 120.200 0.419 0.000 2.249 82 E HA 0.381 4.731 4.350 0.001 0.000 0.280 82 E C -0.474 176.298 176.600 0.286 0.000 1.016 82 E CA -0.526 56.054 56.400 0.300 0.000 0.830 82 E CB 1.074 30.946 29.700 0.286 0.000 1.081 82 E HN 0.687 nan 8.360 nan 0.000 0.395 83 S N 2.738 118.575 115.700 0.229 0.000 2.593 83 S HA 0.032 4.502 4.470 0.001 0.000 0.269 83 S C 0.990 175.693 174.600 0.173 0.000 1.334 83 S CA -0.890 57.438 58.200 0.214 0.000 1.015 83 S CB 1.410 64.767 63.200 0.261 0.000 0.912 83 S HN 0.744 nan 8.310 nan 0.000 0.541 84 c N 1.186 119.870 118.600 0.140 0.000 2.500 84 c HA 0.111 4.682 4.570 0.001 0.000 0.279 84 c C 1.123 175.239 174.090 0.045 0.000 1.288 84 c CA 0.624 57.003 56.329 0.083 0.000 1.710 84 c CB -1.353 41.196 42.510 0.065 0.000 2.052 84 c HN 0.958 nan 8.230 nan 0.000 0.488 85 E N 1.331 121.554 120.200 0.038 0.000 2.398 85 E HA 0.197 4.548 4.350 0.001 0.000 0.263 85 E C -0.070 176.379 176.600 -0.252 0.000 1.046 85 E CA 0.444 56.753 56.400 -0.152 0.000 0.908 85 E CB 0.277 29.812 29.700 -0.274 0.000 0.963 85 E HN 0.478 nan 8.360 nan 0.000 0.431 86 E N 2.051 122.040 120.200 -0.353 0.000 2.183 86 E HA 0.359 4.709 4.350 0.001 0.000 0.271 86 E C -1.161 175.180 176.600 -0.433 0.000 0.919 86 E CA -0.601 55.670 56.400 -0.216 0.000 0.781 86 E CB 0.703 30.355 29.700 -0.080 0.000 1.140 86 E HN 0.279 nan 8.360 nan 0.000 0.402 87 F N 2.552 122.554 119.950 0.087 0.000 2.507 87 F HA 0.453 4.986 4.527 0.010 0.000 0.327 87 F C 0.594 176.423 175.800 0.049 0.000 1.068 87 F CA -0.655 57.401 58.000 0.095 0.000 0.965 87 F CB 1.624 40.732 39.000 0.181 0.000 1.192 87 F HN 0.453 nan 8.300 nan 0.000 0.476 91 A N 0.196 123.052 122.820 0.060 0.000 2.209 91 A HA 0.016 4.336 4.320 0.001 0.000 0.212 91 A C 1.026 178.641 177.584 0.051 0.000 1.158 91 A CA 1.688 53.759 52.037 0.057 0.000 0.742 91 A CB -0.595 18.433 19.000 0.046 0.000 0.790 91 A HN 0.617 nan 8.150 nan 0.000 0.472 92 D N -1.256 119.173 120.400 0.049 0.000 2.440 92 D HA 0.249 4.889 4.640 0.001 0.000 0.216 92 D C 0.030 176.362 176.300 0.053 0.000 1.150 92 D CA -0.027 53.999 54.000 0.044 0.000 0.832 92 D CB -0.044 40.777 40.800 0.034 0.000 0.992 92 D HN 0.350 nan 8.370 nan 0.000 0.502 93 L N 0.329 121.593 121.223 0.068 0.000 2.388 93 L HA 0.784 5.124 4.340 0.001 0.000 0.264 93 L C -0.754 176.160 176.870 0.073 0.000 0.998 93 L CA -1.013 53.880 54.840 0.089 0.000 0.817 93 L CB 2.263 44.403 42.059 0.135 0.000 1.338 93 L HN 0.012 nan 8.230 nan 0.000 0.414 94 A N 1.844 124.694 122.820 0.050 0.000 2.556 94 A HA 0.907 5.227 4.320 0.001 0.000 0.294 94 A C -1.552 175.976 177.584 -0.093 0.000 1.091 94 A CA -0.528 51.494 52.037 -0.024 0.000 0.704 94 A CB 2.203 21.183 19.000 -0.034 0.000 1.300 94 A HN 0.323 nan 8.150 nan 0.000 0.406 95 V N 1.133 120.915 119.914 -0.220 0.000 2.656 95 V HA 0.510 4.630 4.120 0.001 0.000 0.307 95 V C -1.021 174.882 176.094 -0.318 0.000 1.051 95 V CA -0.505 61.563 62.300 -0.387 0.000 0.893 95 V CB 1.570 33.016 31.823 -0.628 0.000 0.999 95 V HN 0.864 nan 8.190 nan 0.000 0.426 96 L N 6.099 127.152 121.223 -0.284 0.000 2.264 96 L HA 0.601 4.942 4.340 0.001 0.000 0.289 96 L C -0.389 176.355 176.870 -0.211 0.000 1.044 96 L CA 0.235 54.952 54.840 -0.205 0.000 0.807 96 L CB 0.846 42.817 42.059 -0.147 0.000 1.192 96 L HN 0.541 nan 8.230 nan 0.000 0.425 97 I N 5.336 125.803 120.570 -0.171 0.000 2.312 97 I HA 0.275 4.446 4.170 0.001 0.000 0.291 97 I C 0.474 176.592 176.117 0.002 0.000 1.031 97 I CA -0.218 61.021 61.300 -0.100 0.000 1.293 97 I CB 0.894 38.815 38.000 -0.132 0.000 1.403 97 I HN 0.745 nan 8.210 nan 0.000 0.484 98 T N 4.041 118.619 114.554 0.039 0.000 2.949 98 T HA 0.621 4.971 4.350 0.001 0.000 0.287 98 T C -0.573 174.193 174.700 0.110 0.000 1.034 98 T CA -0.861 61.273 62.100 0.056 0.000 1.018 98 T CB 2.069 70.937 68.868 -0.000 0.000 1.135 98 T HN 0.271 nan 8.240 nan 0.000 0.532 99 L N 1.035 122.278 121.223 0.034 0.000 2.334 99 L HA 0.514 4.854 4.340 0.001 0.000 0.277 99 L C 0.197 177.047 176.870 -0.033 0.000 1.075 99 L CA -0.404 54.376 54.840 -0.100 0.000 0.804 99 L CB 0.749 42.748 42.059 -0.101 0.000 1.174 99 L HN 0.705 nan 8.230 nan 0.000 0.438 100 K N 1.688 122.036 120.400 -0.087 0.000 2.382 100 K HA 0.046 4.366 4.320 0.001 0.000 0.275 100 K C 1.254 177.838 176.600 -0.028 0.000 1.009 100 K CA 0.691 56.953 56.287 -0.042 0.000 0.970 100 K CB 0.731 33.176 32.500 -0.092 0.000 0.934 100 K HN 0.825 nan 8.250 nan 0.000 0.479 101 S N 1.352 117.050 115.700 -0.003 0.000 2.442 101 S HA -0.145 4.326 4.470 0.001 0.000 0.236 101 S C 1.583 176.187 174.600 0.006 0.000 1.007 101 S CA 1.602 59.808 58.200 0.010 0.000 0.965 101 S CB -0.182 63.028 63.200 0.016 0.000 0.773 101 S HN 0.632 nan 8.310 nan 0.000 0.504 102 T N 2.399 116.943 114.554 -0.016 0.000 2.746 102 T HA 0.070 4.420 4.350 0.001 0.000 0.267 102 T C 1.549 176.264 174.700 0.026 0.000 1.039 102 T CA 1.443 63.536 62.100 -0.010 0.000 1.142 102 T CB -0.422 68.421 68.868 -0.042 0.000 0.866 102 T HN 0.254 nan 8.240 nan 0.000 0.444 103 L N 0.765 121.990 121.223 0.002 0.000 2.109 103 L HA 0.154 4.495 4.340 0.001 0.000 0.207 103 L C 2.724 179.720 176.870 0.210 0.000 1.086 103 L CA 1.232 56.120 54.840 0.080 0.000 0.760 103 L CB -0.878 41.118 42.059 -0.105 0.000 0.910 103 L HN 0.200 nan 8.230 nan 0.000 0.437 104 A N 0.566 123.446 122.820 0.099 0.000 1.858 104 A HA -0.225 4.095 4.320 0.001 0.000 0.216 104 A C 2.294 179.931 177.584 0.089 0.000 1.190 104 A CA 1.863 53.957 52.037 0.095 0.000 0.617 104 A CB -0.598 18.433 19.000 0.053 0.000 0.827 104 A HN 0.537 nan 8.150 nan 0.000 0.443 105 R N -0.927 119.614 120.500 0.067 0.000 2.307 105 R HA 0.099 4.440 4.340 0.001 0.000 0.199 105 R C 0.262 176.588 176.300 0.044 0.000 1.000 105 R CA 1.112 57.240 56.100 0.046 0.000 1.023 105 R CB -0.336 29.980 30.300 0.026 0.000 0.908 105 R HN 0.349 nan 8.270 nan 0.000 0.473 106 N N 0.646 119.402 118.700 0.094 0.000 2.238 106 N HA 0.085 4.825 4.740 0.001 0.000 0.222 106 N C 0.056 175.549 175.510 -0.028 0.000 1.133 106 N CA 0.739 53.837 53.050 0.081 0.000 0.854 106 N CB 1.475 40.074 38.487 0.186 0.000 1.041 106 N HN 0.542 nan 8.380 nan 0.000 0.510 107 G N 0.755 109.541 108.800 -0.022 0.000 2.142 107 G HA2 -0.240 3.720 3.960 0.001 0.000 0.225 107 G HA3 -0.240 3.720 3.960 0.001 0.000 0.225 107 G C -0.421 174.259 174.900 -0.366 0.000 1.015 107 G CA -0.314 44.728 45.100 -0.098 0.000 0.716 107 G HN 0.224 nan 8.290 nan 0.000 0.508 108 F N -0.581 119.422 119.950 0.089 0.000 2.508 108 F HA 0.802 5.324 4.527 -0.008 0.000 0.325 108 F C 0.562 176.393 175.800 0.052 0.000 1.090 108 F CA -1.104 56.939 58.000 0.071 0.000 0.945 108 F CB 1.783 40.802 39.000 0.033 0.000 1.156 108 F HN -0.020 nan 8.300 nan 0.000 0.463 109 L N 2.364 123.725 121.223 0.230 0.000 2.354 109 L HA 0.945 5.286 4.340 0.001 0.000 0.269 109 L C -0.713 176.252 176.870 0.158 0.000 1.005 109 L CA -0.947 53.981 54.840 0.146 0.000 0.819 109 L CB 2.086 44.201 42.059 0.095 0.000 1.311 109 L HN 0.773 nan 8.230 nan 0.000 0.423 110 A N 2.608 125.498 122.820 0.117 0.000 2.540 110 A HA 0.810 5.131 4.320 0.001 0.000 0.297 110 A C -2.817 174.823 177.584 0.092 0.000 1.056 110 A CA -0.896 51.221 52.037 0.134 0.000 0.700 110 A CB 1.412 20.517 19.000 0.174 0.000 1.280 110 A HN 0.433 nan 8.150 nan 0.000 0.398 111 P HA 0.529 nan 4.420 nan 0.000 0.281 111 P C -2.741 174.581 177.300 0.036 0.000 1.249 111 P CA -1.273 61.854 63.100 0.044 0.000 0.810 111 P CB 0.268 31.984 31.700 0.027 0.000 1.008 112 P HA 0.067 nan 4.420 nan 0.000 0.264 112 P C -0.368 176.913 177.300 -0.031 0.000 1.193 112 P CA 0.429 63.527 63.100 -0.004 0.000 0.763 112 P CB 0.340 32.030 31.700 -0.016 0.000 0.810 113 T N -0.511 114.007 114.554 -0.061 0.000 2.841 113 T HA 0.628 4.978 4.350 0.001 0.000 0.296 113 T C -0.620 173.990 174.700 -0.151 0.000 1.166 113 T CA -0.747 61.291 62.100 -0.104 0.000 1.007 113 T CB 1.272 70.064 68.868 -0.127 0.000 1.253 113 T HN 0.156 nan 8.240 nan 0.000 0.511 114 V N 1.042 120.845 119.914 -0.184 0.000 2.823 114 V HA 0.559 4.680 4.120 0.001 0.000 0.312 114 V C -0.538 175.365 176.094 -0.319 0.000 1.072 114 V CA -1.071 61.095 62.300 -0.222 0.000 0.937 114 V CB 1.921 33.649 31.823 -0.158 0.000 1.013 114 V HN 0.886 nan 8.190 nan 0.000 0.430 115 I N 3.314 123.663 120.570 -0.368 0.000 2.321 115 I HA 0.352 4.522 4.170 0.001 0.000 0.291 115 I C -0.253 175.686 176.117 -0.296 0.000 0.998 115 I CA -0.402 60.615 61.300 -0.473 0.000 1.227 115 I CB 1.118 38.780 38.000 -0.563 0.000 1.368 115 I HN 0.596 nan 8.210 nan 0.000 0.466 116 D N 5.114 125.349 120.400 -0.274 0.000 2.354 116 D HA 0.322 4.963 4.640 0.001 0.000 0.247 116 D C 0.176 176.495 176.300 0.032 0.000 1.138 116 D CA -0.312 53.633 54.000 -0.091 0.000 0.958 116 D CB 1.471 42.249 40.800 -0.036 0.000 1.144 116 D HN 0.536 nan 8.370 nan 0.000 0.458 117 A N -0.060 122.803 122.820 0.072 0.000 2.520 117 A HA 0.445 4.765 4.320 0.001 0.000 0.245 117 A C 1.315 178.999 177.584 0.167 0.000 1.072 117 A CA 0.663 52.764 52.037 0.106 0.000 0.761 117 A CB -0.056 18.994 19.000 0.083 0.000 1.004 117 A HN 0.800 nan 8.150 nan 0.000 0.499 118 G N 0.472 109.374 108.800 0.170 0.000 2.213 118 G HA2 -0.271 3.689 3.960 0.001 0.000 0.236 118 G HA3 -0.271 3.689 3.960 0.001 0.000 0.236 118 G C 0.230 175.283 174.900 0.255 0.000 0.991 118 G CA 0.428 45.641 45.100 0.189 0.000 0.629 118 G HN 1.503 nan 8.290 nan 0.000 0.517 119 Y N 2.481 122.869 120.300 0.146 0.000 2.511 119 Y HA 0.507 5.064 4.550 0.011 0.000 0.332 119 Y C 0.545 176.527 175.900 0.137 0.000 1.177 119 Y CA 0.397 58.569 58.100 0.120 0.000 1.422 119 Y CB 0.527 38.906 38.460 -0.135 0.000 1.271 119 Y HN 0.201 nan 8.280 nan 0.000 0.550 120 K N 4.353 124.376 120.400 -0.629 0.000 2.443 120 K HA 0.700 5.021 4.320 0.001 0.000 0.252 120 K C -0.489 175.749 176.600 -0.603 0.000 0.933 120 K CA -0.386 55.666 56.287 -0.390 0.000 0.792 120 K CB 1.885 34.290 32.500 -0.157 0.000 1.185 120 K HN 1.023 nan 8.250 nan 0.000 0.425 121 G N 1.865 110.541 108.800 -0.207 0.000 2.408 121 G HA2 -0.129 3.831 3.960 0.001 0.000 0.682 121 G HA3 -0.129 3.831 3.960 0.001 0.000 0.682 121 G C -1.262 173.785 174.900 0.245 0.000 1.303 121 G CA -1.101 43.974 45.100 -0.042 0.000 0.966 121 G HN 0.427 nan 8.290 nan 0.000 0.560 122 K N -0.911 119.631 120.400 0.237 0.000 2.149 122 K HA 0.566 4.887 4.320 0.001 0.000 0.245 122 K C 0.820 177.663 176.600 0.405 0.000 1.024 122 K CA 0.020 56.496 56.287 0.316 0.000 0.899 122 K CB 1.121 33.740 32.500 0.199 0.000 1.038 122 K HN 1.106 nan 8.250 nan 0.000 0.496 123 V N -1.518 118.601 119.914 0.340 0.000 2.994 123 V HA 0.466 4.586 4.120 0.001 0.000 0.318 123 V C -0.677 175.468 176.094 0.086 0.000 1.085 123 V CA -1.066 61.321 62.300 0.144 0.000 0.998 123 V CB 1.828 33.628 31.823 -0.037 0.000 1.063 123 V HN 0.614 nan 8.190 nan 0.000 0.447 124 N N 1.730 120.418 118.700 -0.020 0.000 2.442 124 N HA 0.557 5.298 4.740 0.001 0.000 0.274 124 N C -0.719 174.754 175.510 -0.062 0.000 1.002 124 N CA -0.203 52.845 53.050 -0.002 0.000 0.910 124 N CB 2.121 40.585 38.487 -0.040 0.000 1.244 124 N HN 0.913 nan 8.380 nan 0.000 0.492 125 V N -0.581 119.336 119.914 0.005 0.000 2.547 125 V HA 0.891 5.011 4.120 0.001 0.000 0.299 125 V C 0.216 176.382 176.094 0.121 0.000 1.040 125 V CA -1.080 61.202 62.300 -0.030 0.000 0.913 125 V CB 1.387 33.068 31.823 -0.237 0.000 0.992 125 V HN 0.606 nan 8.190 nan 0.000 0.449 126 A N 5.653 128.537 122.820 0.107 0.000 2.249 126 A HA 0.840 5.161 4.320 0.001 0.000 0.314 126 A C -0.427 177.314 177.584 0.262 0.000 1.290 126 A CA -0.553 51.578 52.037 0.158 0.000 0.893 126 A CB 0.071 19.113 19.000 0.069 0.000 1.165 126 A HN 0.878 nan 8.150 nan 0.000 0.530 127 I N 2.120 122.911 120.570 0.368 0.000 2.433 127 I HA 0.328 4.498 4.170 0.001 0.000 0.292 127 I C -0.154 176.210 176.117 0.413 0.000 1.001 127 I CA -0.265 61.274 61.300 0.398 0.000 1.119 127 I CB 2.447 40.722 38.000 0.458 0.000 1.289 127 I HN 0.514 nan 8.210 nan 0.000 0.438 128 T N 5.199 119.952 114.554 0.332 0.000 2.771 128 T HA 0.561 4.911 4.350 0.001 0.000 0.281 128 T C -0.049 174.837 174.700 0.310 0.000 0.982 128 T CA -0.489 61.788 62.100 0.296 0.000 0.978 128 T CB 1.458 70.421 68.868 0.158 0.000 0.930 128 T HN 0.642 nan 8.240 nan 0.000 0.447 129 A N 2.964 125.988 122.820 0.340 0.000 2.289 129 A HA 0.512 4.832 4.320 0.001 0.000 0.298 129 A C 1.159 178.758 177.584 0.025 0.000 1.208 129 A CA -0.554 51.598 52.037 0.191 0.000 0.845 129 A CB 0.307 19.467 19.000 0.267 0.000 1.125 129 A HN 0.744 nan 8.150 nan 0.000 0.517 130 V N 2.342 122.174 119.914 -0.137 0.000 2.951 130 V HA 0.016 4.136 4.120 0.001 0.000 0.255 130 V C 0.015 175.753 176.094 -0.593 0.000 1.088 130 V CA 1.322 63.420 62.300 -0.335 0.000 1.109 130 V CB -1.259 30.329 31.823 -0.391 0.000 0.724 130 V HN 0.765 nan 8.190 nan 0.000 0.471 131 Y N -1.368 118.855 120.300 -0.128 0.000 2.605 131 Y HA 0.478 5.026 4.550 -0.002 0.000 0.343 131 Y C 0.259 176.128 175.900 -0.051 0.000 1.036 131 Y CA -1.534 56.514 58.100 -0.088 0.000 1.065 131 Y CB 0.716 39.097 38.460 -0.131 0.000 1.288 131 Y HN -0.148 nan 8.280 nan 0.000 0.481 132 N N 1.535 120.329 118.700 0.157 0.000 2.468 132 N HA 0.296 5.037 4.740 0.001 0.000 0.265 132 N C -0.589 174.974 175.510 0.088 0.000 1.199 132 N CA 0.171 53.282 53.050 0.101 0.000 0.928 132 N CB 0.817 39.352 38.487 0.081 0.000 1.059 132 N HN 0.779 nan 8.380 nan 0.000 0.467 133 S N -0.140 115.610 115.700 0.083 0.000 2.724 133 S HA 0.758 5.228 4.470 0.001 0.000 0.278 133 S C -0.920 173.750 174.600 0.116 0.000 1.190 133 S CA -0.916 57.350 58.200 0.111 0.000 0.860 133 S CB 1.386 64.665 63.200 0.131 0.000 1.206 133 S HN 0.533 nan 8.310 nan 0.000 0.507 134 S N -0.395 115.400 115.700 0.158 0.000 2.550 134 S HA 0.762 5.232 4.470 0.001 0.000 0.270 134 S C -1.723 172.871 174.600 -0.010 0.000 1.145 134 S CA -0.976 57.251 58.200 0.045 0.000 0.852 134 S CB 0.940 64.148 63.200 0.014 0.000 1.119 134 S HN 0.860 nan 8.310 nan 0.000 0.465 135 L N 1.456 122.596 121.223 -0.138 0.000 2.386 135 L HA 0.596 4.936 4.340 0.001 0.000 0.271 135 L C -0.286 176.506 176.870 -0.131 0.000 0.993 135 L CA -0.841 53.857 54.840 -0.237 0.000 0.819 135 L CB 2.212 43.991 42.059 -0.467 0.000 1.294 135 L HN 0.796 nan 8.230 nan 0.000 0.414 136 K N 3.224 123.558 120.400 -0.110 0.000 2.276 136 K HA 0.171 4.492 4.320 0.001 0.000 0.283 136 K C -0.111 176.447 176.600 -0.071 0.000 1.044 136 K CA -0.523 55.727 56.287 -0.061 0.000 0.944 136 K CB 0.969 33.424 32.500 -0.074 0.000 1.012 136 K HN 0.460 nan 8.250 nan 0.000 0.472 137 K N 3.046 123.388 120.400 -0.097 0.000 2.484 137 K HA 0.078 4.399 4.320 0.001 0.000 0.280 137 K C 0.038 176.477 176.600 -0.268 0.000 1.013 137 K CA 1.145 57.191 56.287 -0.400 0.000 1.029 137 K CB 0.046 32.011 32.500 -0.892 0.000 0.902 137 K HN 0.885 nan 8.250 nan 0.000 0.481 141 T N -1.346 113.185 114.554 -0.038 0.000 2.989 141 T HA 0.384 4.734 4.350 0.001 0.000 0.250 141 T C 0.519 175.110 174.700 -0.182 0.000 0.981 141 T CA 0.892 62.920 62.100 -0.119 0.000 0.980 141 T CB -0.152 68.660 68.868 -0.092 0.000 1.133 141 T HN 0.718 nan 8.240 nan 0.000 0.489 142 H N 0.178 119.250 119.070 0.004 0.000 2.670 142 H HA 0.616 5.161 4.556 -0.017 0.000 0.361 142 H C -1.150 174.247 175.328 0.116 0.000 1.169 142 H CA -0.831 55.249 56.048 0.054 0.000 1.198 142 H CB 1.268 31.063 29.762 0.055 0.000 1.700 142 H HN 0.352 nan 8.280 nan 0.000 0.542 143 H N 2.333 121.471 119.070 0.113 0.000 2.595 143 H HA 0.353 4.912 4.556 0.004 0.000 0.313 143 H C -0.919 174.448 175.328 0.064 0.000 1.023 143 H CA -0.778 55.315 56.048 0.075 0.000 1.218 143 H CB 0.581 30.364 29.762 0.035 0.000 1.403 143 H HN 0.359 nan 8.280 nan 0.000 0.477 144 L N 6.398 127.750 121.223 0.214 0.000 2.290 144 L HA 0.246 4.586 4.340 0.001 0.000 0.284 144 L C -0.338 176.401 176.870 -0.218 0.000 1.078 144 L CA -0.671 54.119 54.840 -0.083 0.000 0.815 144 L CB 1.073 43.075 42.059 -0.094 0.000 1.162 144 L HN 0.564 nan 8.230 nan 0.000 0.435 145 I N 3.728 124.088 120.570 -0.350 0.000 2.339 145 I HA 0.300 4.471 4.170 0.001 0.000 0.290 145 I C -0.204 175.734 176.117 -0.297 0.000 0.994 145 I CA -0.360 60.801 61.300 -0.233 0.000 1.191 145 I CB 1.184 39.063 38.000 -0.202 0.000 1.343 145 I HN 0.332 nan 8.210 nan 0.000 0.458 146 F N 6.596 126.536 119.950 -0.016 0.000 2.411 146 F HA 0.379 4.916 4.527 0.017 0.000 0.355 146 F C 0.071 175.862 175.800 -0.015 0.000 1.117 146 F CA -0.583 57.410 58.000 -0.011 0.000 1.139 146 F CB 0.909 39.916 39.000 0.011 0.000 1.120 146 F HN 0.154 nan 8.300 nan 0.000 0.493 147 L N 4.287 125.566 121.223 0.093 0.000 2.317 147 L HA 0.436 4.776 4.340 0.001 0.000 0.281 147 L C -0.289 176.623 176.870 0.070 0.000 1.024 147 L CA -1.091 53.783 54.840 0.056 0.000 0.810 147 L CB 1.556 43.616 42.059 0.002 0.000 1.240 147 L HN 0.446 nan 8.230 nan 0.000 0.427 148 K N 2.877 123.311 120.400 0.057 0.000 2.183 148 K HA 0.548 4.869 4.320 0.001 0.000 0.274 148 K C -0.993 175.627 176.600 0.034 0.000 1.009 148 K CA -0.920 55.396 56.287 0.049 0.000 0.888 148 K CB 1.383 33.908 32.500 0.042 0.000 1.078 148 K HN 0.204 nan 8.250 nan 0.000 0.459 149 L N 3.502 124.744 121.223 0.033 0.000 2.397 149 L HA -0.031 4.309 4.340 0.001 0.000 0.271 149 L C 1.671 178.555 176.870 0.022 0.000 1.148 149 L CA 0.352 55.207 54.840 0.025 0.000 0.825 149 L CB 0.467 42.542 42.059 0.028 0.000 1.117 149 L HN 0.731 nan 8.230 nan 0.000 0.456 150 D N 1.264 121.674 120.400 0.018 0.000 2.228 150 D HA -0.166 4.474 4.640 0.001 0.000 0.203 150 D C -0.070 176.240 176.300 0.016 0.000 0.988 150 D CA 1.424 55.434 54.000 0.016 0.000 0.864 150 D CB 0.259 41.067 40.800 0.013 0.000 0.928 150 D HN 0.502 nan 8.370 nan 0.000 0.469 151 K N -0.390 120.020 120.400 0.018 0.000 2.568 151 K HA 0.392 4.712 4.320 0.001 0.000 0.273 151 K C -2.968 173.645 176.600 0.021 0.000 0.951 151 K CA -1.878 54.420 56.287 0.018 0.000 0.854 151 K CB 2.395 34.904 32.500 0.015 0.000 1.424 151 K HN -0.237 nan 8.250 nan 0.000 0.427 152 P HA -0.071 nan 4.420 nan 0.000 0.261 152 P C -0.442 176.874 177.300 0.027 0.000 1.183 152 P CA 0.269 63.384 63.100 0.026 0.000 0.761 152 P CB 0.453 32.166 31.700 0.023 0.000 0.785 153 T N 2.263 116.837 114.554 0.033 0.000 2.916 153 T HA 0.014 4.364 4.350 0.001 0.000 0.303 153 T C 1.086 175.805 174.700 0.031 0.000 1.025 153 T CA -0.035 62.085 62.100 0.033 0.000 1.142 153 T CB 0.140 69.034 68.868 0.043 0.000 0.947 153 T HN 0.388 nan 8.240 nan 0.000 0.544 154 E N 2.753 122.968 120.200 0.025 0.000 2.502 154 E HA 0.054 4.404 4.350 0.001 0.000 0.194 154 E C 0.829 177.442 176.600 0.022 0.000 1.062 154 E CA 0.175 56.587 56.400 0.021 0.000 0.867 154 E CB 0.378 30.088 29.700 0.015 0.000 0.888 154 E HN 0.379 nan 8.360 nan 0.000 0.510 155 R N 1.461 121.979 120.500 0.030 0.000 2.472 155 R HA 0.262 4.603 4.340 0.001 0.000 0.294 155 R C -1.000 175.332 176.300 0.054 0.000 1.243 155 R CA -0.282 55.837 56.100 0.032 0.000 1.023 155 R CB 0.353 30.670 30.300 0.028 0.000 1.157 155 R HN -0.030 nan 8.270 nan 0.000 0.530 156 L N 3.169 124.425 121.223 0.054 0.000 2.439 156 L HA 0.281 4.621 4.340 0.001 0.000 0.261 156 L C 0.175 177.113 176.870 0.112 0.000 1.153 156 L CA -0.816 54.080 54.840 0.092 0.000 0.808 156 L CB 0.342 42.446 42.059 0.075 0.000 1.126 156 L HN 0.473 nan 8.230 nan 0.000 0.460 157 Y N 3.396 123.738 120.300 0.071 0.000 2.511 157 Y HA -0.005 4.549 4.550 0.006 0.000 0.332 157 Y C 0.774 176.721 175.900 0.078 0.000 1.177 157 Y CA -0.087 58.070 58.100 0.094 0.000 1.422 157 Y CB 0.328 38.891 38.460 0.172 0.000 1.271 157 Y HN 0.690 nan 8.280 nan 0.000 0.550 158 N N 2.806 121.055 118.700 -0.751 0.000 2.330 158 N HA 0.113 4.853 4.740 0.001 0.000 0.249 158 N C -0.011 175.126 175.510 -0.623 0.000 1.413 158 N CA 0.171 52.925 53.050 -0.494 0.000 0.817 158 N CB -0.393 37.963 38.487 -0.218 0.000 1.362 158 N HN 0.753 nan 8.380 nan 0.000 0.499 159 G N 1.784 109.822 108.800 -1.270 0.000 2.553 159 G HA2 0.131 4.092 3.960 0.001 0.000 0.278 159 G HA3 0.131 4.092 3.960 0.001 0.000 0.278 159 G C 0.927 175.698 174.900 -0.216 0.000 1.349 159 G CA -0.316 44.418 45.100 -0.609 0.000 1.037 159 G HN 0.352 nan 8.290 nan 0.000 0.508 160 K N -1.634 118.661 120.400 -0.174 0.000 2.442 160 K HA -0.061 4.259 4.320 0.001 0.000 0.198 160 K C 0.810 177.331 176.600 -0.132 0.000 1.044 160 K CA 1.381 57.537 56.287 -0.219 0.000 0.948 160 K CB -0.151 32.118 32.500 -0.384 0.000 0.762 160 K HN 0.458 nan 8.250 nan 0.000 0.472 161 Y N 0.984 121.465 120.300 0.301 0.000 2.467 161 Y HA 0.195 4.747 4.550 0.004 0.000 0.250 161 Y C 0.398 176.550 175.900 0.420 0.000 1.155 161 Y CA -1.004 57.285 58.100 0.315 0.000 1.249 161 Y CB -0.102 38.525 38.460 0.278 0.000 1.146 161 Y HN 0.087 nan 8.280 nan 0.000 0.524 162 Q N 1.000 121.138 119.800 0.563 0.000 2.283 162 Q HA 0.305 4.645 4.340 0.001 0.000 0.301 162 Q C 1.344 177.421 176.000 0.127 0.000 1.063 162 Q CA 1.624 57.636 55.803 0.348 0.000 0.952 162 Q CB 0.210 29.055 28.738 0.179 0.000 1.166 162 Q HN 0.648 nan 8.270 nan 0.000 0.381 163 G N 2.268 111.036 108.800 -0.052 0.000 2.194 163 G HA2 -0.155 3.806 3.960 0.001 0.000 0.236 163 G HA3 -0.155 3.806 3.960 0.001 0.000 0.236 163 G C 0.665 175.592 174.900 0.046 0.000 0.987 163 G CA 0.197 45.283 45.100 -0.023 0.000 0.635 163 G HN 1.864 nan 8.290 nan 0.000 0.520 164 G N -0.662 108.228 108.800 0.150 0.000 2.145 164 G HA2 -0.042 3.918 3.960 0.001 0.000 0.176 164 G HA3 -0.042 3.918 3.960 0.001 0.000 0.176 164 G C 0.151 175.169 174.900 0.196 0.000 1.013 164 G CA 0.025 45.260 45.100 0.224 0.000 0.689 164 G HN 1.163 nan 8.290 nan 0.000 0.506 165 I N 1.013 121.728 120.570 0.240 0.000 2.668 165 I HA 0.071 4.241 4.170 0.001 0.000 0.285 165 I C 1.968 178.194 176.117 0.182 0.000 1.168 165 I CA -0.347 61.083 61.300 0.217 0.000 1.424 165 I CB 0.587 38.751 38.000 0.274 0.000 1.377 165 I HN 0.192 nan 8.210 nan 0.000 0.560 166 L N 8.257 129.524 121.223 0.074 0.000 1.971 166 L HA -0.010 4.331 4.340 0.001 0.000 0.215 166 L C 0.757 177.602 176.870 -0.042 0.000 1.072 166 L CA 2.139 56.954 54.840 -0.040 0.000 0.758 166 L CB 0.052 42.002 42.059 -0.182 0.000 0.889 166 L HN 0.664 nan 8.230 nan 0.000 0.433 167 I N 0.000 120.611 120.570 0.069 0.000 2.984 167 I HA 0.000 4.170 4.170 0.001 0.000 0.288 167 I CA 0.000 61.404 61.300 0.173 0.000 1.566 167 I CB 0.000 38.000 38.000 0.001 0.000 1.214 167 I HN 0.000 nan 8.210 nan 0.000 0.494