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_A 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 61.340 61.300 0.067 0.000 1.566 10 I CB 0.000 38.032 38.000 0.054 0.000 1.214 11 L N 5.870 127.158 121.223 0.109 0.000 2.326 11 L HA 0.403 4.744 4.340 0.001 0.000 0.278 11 L C 0.815 177.732 176.870 0.078 0.000 1.092 11 L CA -0.276 54.607 54.840 0.072 0.000 0.810 11 L CB 1.531 43.608 42.059 0.030 0.000 1.153 11 L HN 0.744 nan 8.230 nan 0.000 0.439 12 S N 0.951 116.687 115.700 0.059 0.000 2.641 12 S HA 0.009 4.480 4.470 0.001 0.000 0.261 12 S C 1.193 175.852 174.600 0.098 0.000 1.257 12 S CA -0.379 57.874 58.200 0.089 0.000 0.983 12 S CB 0.578 63.825 63.200 0.079 0.000 0.990 12 S HN 0.751 nan 8.310 nan 0.000 0.572 13 H N 1.473 120.568 119.070 0.040 0.000 2.319 13 H HA -0.139 4.417 4.556 0.001 0.000 0.299 13 H C 2.186 177.516 175.328 0.004 0.000 1.092 13 H CA 2.493 58.564 56.048 0.038 0.000 1.302 13 H CB -0.410 29.376 29.762 0.039 0.000 1.373 13 H HN 0.834 nan 8.280 nan 0.000 0.497 14 Q N 0.210 120.137 119.800 0.210 0.000 2.124 14 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 14 Q C 2.329 178.309 176.000 -0.032 0.000 0.977 14 Q CA 1.570 57.437 55.803 0.108 0.000 0.850 14 Q CB -0.536 28.267 28.738 0.109 0.000 0.901 14 Q HN 0.308 nan 8.270 nan 0.000 0.429 15 S N 1.210 116.886 115.700 -0.039 0.000 2.402 15 S HA 0.040 4.511 4.470 0.001 0.000 0.229 15 S C 2.057 176.548 174.600 -0.182 0.000 1.021 15 S CA 0.903 59.052 58.200 -0.085 0.000 0.974 15 S CB -0.161 63.006 63.200 -0.054 0.000 0.800 15 S HN 0.327 nan 8.310 nan 0.000 0.484 16 I N 1.287 121.720 120.570 -0.229 0.000 2.353 16 I HA -0.107 4.064 4.170 0.001 0.000 0.248 16 I C 2.443 178.357 176.117 -0.337 0.000 1.119 16 I CA 0.914 61.990 61.300 -0.374 0.000 1.417 16 I CB -0.221 37.596 38.000 -0.307 0.000 1.078 16 I HN 0.205 nan 8.210 nan 0.000 0.421 17 K N 1.186 121.406 120.400 -0.300 0.000 2.152 17 K HA -0.187 4.134 4.320 0.001 0.000 0.206 17 K C 1.674 178.132 176.600 -0.235 0.000 1.048 17 K CA 1.405 57.529 56.287 -0.272 0.000 0.933 17 K CB -0.002 32.366 32.500 -0.221 0.000 0.721 17 K HN 0.311 nan 8.250 nan 0.000 0.447 18 N N 0.620 119.203 118.700 -0.196 0.000 2.494 18 N HA -0.068 4.673 4.740 0.001 0.000 0.182 18 N C 1.384 176.776 175.510 -0.196 0.000 1.076 18 N CA 0.655 53.607 53.050 -0.163 0.000 0.908 18 N CB 0.144 38.563 38.487 -0.114 0.000 0.967 18 N HN 0.275 nan 8.380 nan 0.000 0.449 19 L N 0.508 121.573 121.223 -0.263 0.000 2.418 19 L HA 0.139 4.480 4.340 0.001 0.000 0.218 19 L C 0.596 177.279 176.870 -0.311 0.000 1.125 19 L CA 0.058 54.736 54.840 -0.271 0.000 0.835 19 L CB -0.125 41.714 42.059 -0.367 0.000 0.953 19 L HN -0.012 nan 8.230 nan 0.000 0.454 20 L N 0.720 121.688 121.223 -0.425 0.000 2.499 20 L HA 0.115 4.456 4.340 0.001 0.000 0.273 20 L C 1.405 177.970 176.870 -0.509 0.000 1.195 20 L CA 0.683 55.101 54.840 -0.704 0.000 0.882 20 L CB 0.081 41.506 42.059 -1.057 0.000 1.133 20 L HN 0.362 nan 8.230 nan 0.000 0.483 21 G N 2.093 110.687 108.800 -0.344 0.000 2.179 21 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 21 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 21 G C 0.770 175.649 174.900 -0.035 0.000 0.977 21 G CA 0.728 45.822 45.100 -0.010 0.000 0.641 21 G HN 0.677 nan 8.290 nan 0.000 0.533 22 K N -0.858 119.489 120.400 -0.087 0.000 2.524 22 K HA 0.511 4.832 4.320 0.001 0.000 0.210 22 K C 2.178 178.756 176.600 -0.035 0.000 1.340 22 K CA 1.275 57.531 56.287 -0.052 0.000 0.880 22 K CB -0.246 32.216 32.500 -0.063 0.000 1.616 22 K HN 0.310 nan 8.250 nan 0.000 0.457 23 V N 1.185 121.068 119.914 -0.052 0.000 2.685 23 V HA 0.316 4.437 4.120 0.001 0.000 0.244 23 V C 0.680 176.780 176.094 0.009 0.000 1.054 23 V CA 0.628 62.942 62.300 0.023 0.000 1.076 23 V CB 0.042 31.892 31.823 0.046 0.000 0.725 23 V HN 0.144 nan 8.190 nan 0.000 0.467 24 I N 1.665 122.157 120.570 -0.129 0.000 2.359 24 I HA 0.372 4.543 4.170 0.001 0.000 0.284 24 I C -0.795 175.220 176.117 -0.170 0.000 1.018 24 I CA -0.069 61.060 61.300 -0.284 0.000 1.173 24 I CB 1.171 38.926 38.000 -0.409 0.000 1.326 24 I HN 0.063 nan 8.210 nan 0.000 0.462 25 L N 5.922 127.041 121.223 -0.172 0.000 2.352 25 L HA 0.521 4.862 4.340 0.001 0.000 0.269 25 L C 0.416 177.260 176.870 -0.043 0.000 1.034 25 L CA -0.905 53.928 54.840 -0.012 0.000 0.806 25 L CB 0.810 42.842 42.059 -0.044 0.000 1.244 25 L HN 0.623 nan 8.230 nan 0.000 0.447 26 N N 0.324 118.999 118.700 -0.043 0.000 2.740 26 N HA -0.237 4.504 4.740 0.001 0.000 0.248 26 N C -0.789 174.671 175.510 -0.083 0.000 1.062 26 N CA 0.876 53.859 53.050 -0.113 0.000 0.704 26 N CB -1.635 36.809 38.487 -0.072 0.000 0.968 26 N HN 0.658 nan 8.380 nan 0.000 0.547 27 Y N -1.598 118.674 120.300 -0.046 0.000 2.418 27 Y HA 0.737 5.287 4.550 0.000 0.000 0.327 27 Y C 0.637 176.597 175.900 0.100 0.000 1.309 27 Y CA -1.203 56.918 58.100 0.034 0.000 1.423 27 Y CB 0.810 39.236 38.460 -0.056 0.000 1.423 27 Y HN 0.002 nan 8.280 nan 0.000 0.532 28 S N 0.351 116.309 115.700 0.429 0.000 2.672 28 S HA 0.245 4.716 4.470 0.001 0.000 0.291 28 S C 0.349 175.174 174.600 0.375 0.000 1.145 28 S CA -0.682 57.667 58.200 0.249 0.000 1.013 28 S CB 0.987 64.261 63.200 0.124 0.000 1.017 28 S HN 0.804 nan 8.310 nan 0.000 0.487 29 E N 3.078 123.472 120.200 0.324 0.000 2.070 29 E HA -0.216 4.135 4.350 0.001 0.000 0.197 29 E C 1.696 178.392 176.600 0.160 0.000 1.004 29 E CA 2.007 58.556 56.400 0.249 0.000 0.805 29 E CB -0.040 29.773 29.700 0.189 0.000 0.744 29 E HN 0.967 nan 8.360 nan 0.000 0.451 30 E N 0.196 120.459 120.200 0.106 0.000 2.333 30 E HA -0.152 4.199 4.350 0.001 0.000 0.198 30 E C 1.208 177.815 176.600 0.013 0.000 1.007 30 E CA 0.954 57.390 56.400 0.060 0.000 0.845 30 E CB -0.264 29.451 29.700 0.026 0.000 0.766 30 E HN 0.078 nan 8.360 nan 0.000 0.507 31 N N 0.520 119.204 118.700 -0.027 0.000 2.461 31 N HA 0.031 4.771 4.740 0.001 0.000 0.188 31 N C -0.761 174.586 175.510 -0.271 0.000 1.134 31 N CA 0.233 53.126 53.050 -0.261 0.000 0.878 31 N CB 0.669 38.832 38.487 -0.540 0.000 0.972 31 N HN 0.004 nan 8.380 nan 0.000 0.456 32 V N 2.590 122.519 119.914 0.024 0.000 2.389 32 V HA 0.231 4.352 4.120 0.001 0.000 0.264 32 V C 0.612 176.784 176.094 0.129 0.000 1.049 32 V CA -0.440 61.911 62.300 0.084 0.000 0.932 32 V CB 0.588 32.349 31.823 -0.104 0.000 1.011 32 V HN 0.131 nan 8.190 nan 0.000 0.475 33 R N 3.481 124.074 120.500 0.154 0.000 2.596 33 R HA 0.407 4.748 4.340 0.001 0.000 0.216 33 R C 1.348 177.824 176.300 0.294 0.000 1.348 33 R CA -0.721 55.490 56.100 0.186 0.000 1.009 33 R CB 0.051 30.374 30.300 0.039 0.000 1.947 33 R HN 0.537 nan 8.270 nan 0.000 0.526 34 E N 1.096 121.409 120.200 0.187 0.000 2.058 34 E HA -0.186 4.165 4.350 0.001 0.000 0.194 34 E C 0.200 176.923 176.600 0.206 0.000 0.997 34 E CA 1.882 58.382 56.400 0.167 0.000 0.801 34 E CB -0.190 29.574 29.700 0.107 0.000 0.746 34 E HN 0.654 nan 8.360 nan 0.000 0.450 35 N N -1.383 117.459 118.700 0.237 0.000 2.577 35 N HA 0.397 5.137 4.740 0.001 0.000 0.285 35 N C -0.348 175.328 175.510 0.277 0.000 1.658 35 N CA 0.154 53.333 53.050 0.215 0.000 0.865 35 N CB 1.059 39.636 38.487 0.150 0.000 1.419 35 N HN 0.182 nan 8.380 nan 0.000 0.495 36 G N -0.806 108.226 108.800 0.386 0.000 2.349 36 G HA2 0.374 4.335 3.960 0.001 0.000 0.294 36 G HA3 0.374 4.335 3.960 0.001 0.000 0.294 36 G C -2.539 172.678 174.900 0.528 0.000 1.380 36 G CA -0.909 44.487 45.100 0.494 0.000 0.811 36 G HN 0.111 nan 8.290 nan 0.000 0.519 37 Y N 0.725 121.311 120.300 0.476 0.000 2.425 37 Y HA 0.585 5.133 4.550 -0.003 0.000 0.344 37 Y C -1.050 175.037 175.900 0.311 0.000 0.969 37 Y CA -0.923 57.392 58.100 0.357 0.000 1.052 37 Y CB 2.209 40.937 38.460 0.448 0.000 1.215 37 Y HN 0.369 nan 8.280 nan 0.000 0.451 38 D N 6.015 126.136 120.400 -0.465 0.000 2.365 38 D HA 0.154 4.795 4.640 0.001 0.000 0.237 38 D C -0.646 175.522 176.300 -0.220 0.000 1.190 38 D CA -0.029 53.814 54.000 -0.261 0.000 0.867 38 D CB 1.005 41.639 40.800 -0.277 0.000 1.050 38 D HN 0.512 nan 8.370 nan 0.000 0.491 39 L N 3.183 124.504 121.223 0.164 0.000 2.426 39 L HA 0.212 4.553 4.340 0.001 0.000 0.271 39 L C 0.178 177.149 176.870 0.169 0.000 1.169 39 L CA 0.240 55.264 54.840 0.307 0.000 0.836 39 L CB 0.344 42.604 42.059 0.335 0.000 1.112 39 L HN 0.218 nan 8.230 nan 0.000 0.465 40 R N 5.190 125.789 120.500 0.165 0.000 2.732 40 R HA 0.609 4.950 4.340 0.001 0.000 0.278 40 R C -0.764 175.594 176.300 0.097 0.000 0.976 40 R CA -0.882 55.266 56.100 0.080 0.000 0.963 40 R CB 1.534 31.861 30.300 0.046 0.000 1.150 40 R HN 0.739 nan 8.270 nan 0.000 0.478 41 I N -1.517 119.081 120.570 0.046 0.000 2.353 41 I HA 0.516 4.687 4.170 0.001 0.000 0.293 41 I C -0.330 175.867 176.117 0.132 0.000 0.992 41 I CA -0.470 60.896 61.300 0.110 0.000 1.268 41 I CB 1.183 39.150 38.000 -0.054 0.000 1.387 41 I HN 0.503 nan 8.210 nan 0.000 0.478 42 c N 3.228 121.965 118.600 0.228 0.000 3.642 42 c HA 0.979 5.550 4.570 0.001 0.000 0.339 42 c C 0.503 174.771 174.090 0.297 0.000 4.441 42 c CA 0.328 56.716 56.329 0.098 0.000 1.486 42 c CB 0.954 43.487 42.510 0.038 0.000 5.028 42 c HN 1.373 nan 8.230 nan 0.000 0.513 43 G N 0.991 109.898 108.800 0.177 0.000 2.663 43 G HA2 -0.036 3.925 3.960 0.001 0.000 0.686 43 G HA3 -0.036 3.925 3.960 0.001 0.000 0.686 43 G C -0.488 174.561 174.900 0.249 0.000 1.246 43 G CA 0.190 45.440 45.100 0.250 0.000 0.795 43 G HN 0.668 nan 8.290 nan 0.000 0.627 44 D N 0.426 120.945 120.400 0.199 0.000 2.277 44 D HA 0.048 4.689 4.640 0.001 0.000 0.208 44 D C 1.143 177.575 176.300 0.220 0.000 0.962 44 D CA 1.352 55.452 54.000 0.166 0.000 0.865 44 D CB 0.177 41.042 40.800 0.109 0.000 0.939 44 D HN 0.407 nan 8.370 nan 0.000 0.510 45 K N -0.076 120.453 120.400 0.214 0.000 2.509 45 K HA 0.380 4.700 4.320 0.001 0.000 0.266 45 K C -0.656 175.929 176.600 -0.024 0.000 0.987 45 K CA -0.901 55.400 56.287 0.024 0.000 0.868 45 K CB 2.112 34.461 32.500 -0.252 0.000 1.421 45 K HN 0.010 nan 8.250 nan 0.000 0.444 46 Y N -1.739 118.257 120.300 -0.506 0.000 2.581 46 Y HA 0.719 5.270 4.550 0.001 0.000 0.345 46 Y C -1.370 174.061 175.900 -0.782 0.000 1.036 46 Y CA -1.247 56.492 58.100 -0.602 0.000 1.042 46 Y CB 1.238 39.220 38.460 -0.797 0.000 1.289 46 Y HN 0.460 nan 8.280 nan 0.000 0.471 47 Y N 0.487 120.661 120.300 -0.210 0.000 2.462 47 Y HA 0.418 4.968 4.550 -0.000 0.000 0.346 47 Y C -0.444 175.361 175.900 -0.158 0.000 0.976 47 Y CA -1.147 56.827 58.100 -0.211 0.000 1.044 47 Y CB 2.253 40.628 38.460 -0.142 0.000 1.230 47 Y HN 0.720 nan 8.280 nan 0.000 0.455 48 E N 2.762 122.927 120.200 -0.059 0.000 2.151 48 E HA 0.402 4.753 4.350 0.001 0.000 0.275 48 E C -1.623 174.872 176.600 -0.174 0.000 0.936 48 E CA -0.916 55.325 56.400 -0.264 0.000 0.777 48 E CB 0.935 30.545 29.700 -0.150 0.000 1.108 48 E HN 0.571 nan 8.360 nan 0.000 0.401 49 L N 5.010 126.097 121.223 -0.226 0.000 2.418 49 L HA 0.037 4.378 4.340 0.001 0.000 0.274 49 L C 0.981 177.819 176.870 -0.053 0.000 1.135 49 L CA 0.384 55.156 54.840 -0.113 0.000 0.870 49 L CB 1.319 43.306 42.059 -0.120 0.000 1.154 49 L HN 0.612 nan 8.230 nan 0.000 0.462 50 V N 0.169 120.070 119.914 -0.022 0.000 3.635 50 V HA 0.297 4.418 4.120 0.001 0.000 0.266 50 V C 0.299 176.388 176.094 -0.008 0.000 1.316 50 V CA -0.118 62.193 62.300 0.019 0.000 1.060 50 V CB -0.190 31.646 31.823 0.023 0.000 0.820 50 V HN 0.792 nan 8.190 nan 0.000 0.447 51 Q N 0.409 120.192 119.800 -0.028 0.000 2.315 51 Q HA 0.622 4.963 4.340 0.001 0.000 0.273 51 Q C 0.109 176.085 176.000 -0.041 0.000 1.053 51 Q CA -0.224 55.560 55.803 -0.032 0.000 0.817 51 Q CB 2.200 30.926 28.738 -0.019 0.000 1.326 51 Q HN 0.486 nan 8.270 nan 0.000 0.423 52 G N 1.191 109.964 108.800 -0.044 0.000 2.614 52 G HA2 0.424 4.385 3.960 0.001 0.000 0.239 52 G HA3 0.424 4.385 3.960 0.001 0.000 0.239 52 G C -0.469 174.413 174.900 -0.031 0.000 1.240 52 G CA 0.224 45.298 45.100 -0.042 0.000 0.842 52 G HN 0.681 nan 8.290 nan 0.000 0.584 53 A N 0.315 123.119 122.820 -0.027 0.000 2.282 53 A HA 0.697 5.018 4.320 0.001 0.000 0.319 53 A C 0.107 177.682 177.584 -0.016 0.000 1.121 53 A CA -0.624 51.402 52.037 -0.019 0.000 0.836 53 A CB 0.911 19.902 19.000 -0.015 0.000 1.146 53 A HN 0.630 nan 8.150 nan 0.000 0.494 54 E N 1.212 121.405 120.200 -0.012 0.000 3.037 54 E HA 0.258 4.609 4.350 0.001 0.000 0.220 54 E C -1.359 175.236 176.600 -0.007 0.000 1.142 54 E CA -0.571 55.823 56.400 -0.010 0.000 0.888 54 E CB 0.800 30.493 29.700 -0.011 0.000 1.329 54 E HN 0.399 nan 8.360 nan 0.000 0.409 55 L N 3.148 124.368 121.223 -0.005 0.000 2.456 55 L HA 0.095 4.435 4.340 0.001 0.000 0.272 55 L C -0.687 176.182 176.870 -0.002 0.000 1.189 55 L CA -1.059 53.780 54.840 -0.001 0.000 0.846 55 L CB -0.083 41.978 42.059 0.003 0.000 1.111 55 L HN 0.355 nan 8.230 nan 0.000 0.475 56 P HA 0.064 nan 4.420 nan 0.000 0.252 56 P C 0.607 177.904 177.300 -0.005 0.000 1.218 56 P CA 0.292 63.391 63.100 -0.001 0.000 0.807 56 P CB 0.622 32.321 31.700 -0.003 0.000 1.072 57 E N 0.809 121.004 120.200 -0.007 0.000 2.106 57 E HA -0.071 4.280 4.350 0.001 0.000 0.192 57 E C 1.049 177.644 176.600 -0.009 0.000 0.984 57 E CA 1.042 57.437 56.400 -0.009 0.000 0.806 57 E CB -0.137 29.558 29.700 -0.009 0.000 0.750 57 E HN 0.231 nan 8.360 nan 0.000 0.458 58 K N 1.065 121.461 120.400 -0.008 0.000 2.450 58 K HA 0.224 4.545 4.320 0.001 0.000 0.257 58 K C -0.954 175.641 176.600 -0.008 0.000 0.953 58 K CA -0.458 55.824 56.287 -0.009 0.000 0.844 58 K CB 0.802 33.297 32.500 -0.010 0.000 1.103 58 K HN -0.176 nan 8.250 nan 0.000 0.429 59 K N 1.539 121.935 120.400 -0.007 0.000 2.138 59 K HA 0.296 4.616 4.320 0.001 0.000 0.251 59 K C 0.078 176.669 176.600 -0.015 0.000 1.015 59 K CA -0.559 55.724 56.287 -0.006 0.000 0.917 59 K CB 0.835 33.334 32.500 -0.003 0.000 1.021 59 K HN 0.640 nan 8.250 nan 0.000 0.485 60 A N 1.160 123.968 122.820 -0.020 0.000 2.448 60 A HA 0.102 4.423 4.320 0.001 0.000 0.239 60 A C -0.149 177.416 177.584 -0.032 0.000 1.080 60 A CA 0.007 52.026 52.037 -0.029 0.000 0.779 60 A CB 0.069 19.046 19.000 -0.039 0.000 1.026 60 A HN 0.610 nan 8.150 nan 0.000 0.499 61 T N 2.392 116.928 114.554 -0.029 0.000 2.780 61 T HA 0.498 4.849 4.350 0.001 0.000 0.294 61 T C -0.063 174.622 174.700 -0.024 0.000 0.949 61 T CA 0.103 62.189 62.100 -0.023 0.000 1.074 61 T CB 0.039 68.898 68.868 -0.016 0.000 0.910 61 T HN 0.404 nan 8.240 nan 0.000 0.501 62 L N 2.969 124.181 121.223 -0.018 0.000 2.334 62 L HA 0.639 4.980 4.340 0.001 0.000 0.272 62 L C 0.427 177.323 176.870 0.044 0.000 1.020 62 L CA -1.084 53.760 54.840 0.008 0.000 0.812 62 L CB 1.589 43.644 42.059 -0.006 0.000 1.264 62 L HN 0.421 nan 8.230 nan 0.000 0.439 63 R N 1.812 122.338 120.500 0.044 0.000 2.343 63 R HA 0.251 4.591 4.340 0.001 0.000 0.320 63 R C -0.613 175.680 176.300 -0.012 0.000 0.956 63 R CA -0.517 55.587 56.100 0.007 0.000 0.836 63 R CB 1.335 31.612 30.300 -0.038 0.000 1.151 63 R HN 0.635 nan 8.270 nan 0.000 0.450 64 E N 5.087 125.283 120.200 -0.007 0.000 2.289 64 E HA 0.200 4.551 4.350 0.001 0.000 0.278 64 E C -0.874 175.519 176.600 -0.345 0.000 1.032 64 E CA -0.278 56.005 56.400 -0.195 0.000 0.854 64 E CB 0.725 30.423 29.700 -0.004 0.000 1.046 64 E HN 0.499 nan 8.360 nan 0.000 0.409 65 I N 3.424 123.621 120.570 -0.622 0.000 2.498 65 I HA 0.159 4.330 4.170 0.001 0.000 0.290 65 I C -0.396 175.462 176.117 -0.432 0.000 1.032 65 I CA -1.101 59.848 61.300 -0.586 0.000 1.073 65 I CB 1.925 39.316 38.000 -1.016 0.000 1.251 65 I HN 0.510 nan 8.210 nan 0.000 0.426 66 E N 4.929 125.034 120.200 -0.158 0.000 2.417 66 E HA 0.014 4.365 4.350 0.001 0.000 0.261 66 E C -1.166 175.576 176.600 0.236 0.000 1.000 66 E CA 0.238 56.652 56.400 0.024 0.000 0.919 66 E CB 0.381 30.108 29.700 0.044 0.000 0.955 66 E HN 0.270 nan 8.360 nan 0.000 0.455 67 F N 6.035 126.071 119.950 0.143 0.000 2.384 67 F HA 0.287 4.814 4.527 0.000 0.000 0.359 67 F C 0.553 176.428 175.800 0.124 0.000 1.143 67 F CA -0.866 57.283 58.000 0.249 0.000 1.216 67 F CB -0.106 39.053 39.000 0.265 0.000 1.512 67 F HN 0.557 nan 8.300 nan 0.000 0.573 68 K N 2.057 122.667 120.400 0.350 0.000 2.035 68 K HA 0.031 4.351 4.320 0.001 0.000 0.213 68 K C 1.082 177.696 176.600 0.022 0.000 1.027 68 K CA 0.793 57.159 56.287 0.132 0.000 0.950 68 K CB 0.340 32.912 32.500 0.120 0.000 0.790 68 K HN 0.282 nan 8.250 nan 0.000 0.448 69 E N -0.093 120.144 120.200 0.062 0.000 2.391 69 E HA 0.166 4.517 4.350 0.001 0.000 0.206 69 E C 0.070 176.689 176.600 0.032 0.000 0.851 69 E CA 0.311 56.705 56.400 -0.010 0.000 1.059 69 E CB 1.031 30.732 29.700 0.001 0.000 1.065 69 E HN 0.147 nan 8.360 nan 0.000 0.512 70 R N -0.188 120.401 120.500 0.149 0.000 2.668 70 R HA 0.659 5.000 4.340 0.001 0.000 0.272 70 R C -1.130 175.271 176.300 0.168 0.000 1.019 70 R CA -0.573 55.621 56.100 0.157 0.000 0.894 70 R CB 2.242 32.577 30.300 0.058 0.000 1.228 70 R HN -0.049 nan 8.270 nan 0.000 0.460 71 A N 3.595 126.401 122.820 -0.022 0.000 2.260 71 A HA 0.486 4.807 4.320 0.001 0.000 0.308 71 A C -0.244 177.199 177.584 -0.235 0.000 1.254 71 A CA -0.564 51.175 52.037 -0.496 0.000 0.874 71 A CB 0.404 18.762 19.000 -1.070 0.000 1.153 71 A HN 0.449 nan 8.150 nan 0.000 0.527 72 I N 3.842 124.376 120.570 -0.059 0.000 2.304 72 I HA 0.271 4.441 4.170 0.001 0.000 0.291 72 I C -0.677 175.375 176.117 -0.107 0.000 1.018 72 I CA -0.280 61.007 61.300 -0.020 0.000 1.260 72 I CB 0.624 38.659 38.000 0.058 0.000 1.390 72 I HN 0.403 nan 8.210 nan 0.000 0.475 73 L N 5.515 126.635 121.223 -0.172 0.000 2.334 73 L HA 0.468 4.809 4.340 0.001 0.000 0.276 73 L C 0.496 177.382 176.870 0.025 0.000 1.014 73 L CA -0.091 54.565 54.840 -0.308 0.000 0.815 73 L CB 1.663 43.501 42.059 -0.369 0.000 1.268 73 L HN 0.438 nan 8.230 nan 0.000 0.428 74 S N 0.862 116.671 115.700 0.181 0.000 2.565 74 S HA 0.764 5.235 4.470 0.001 0.000 0.290 74 S C 0.070 174.826 174.600 0.261 0.000 1.150 74 S CA -0.719 57.559 58.200 0.132 0.000 1.058 74 S CB 1.638 64.786 63.200 -0.087 0.000 1.032 74 S HN 0.783 nan 8.310 nan 0.000 0.510 75 A N 2.227 125.160 122.820 0.188 0.000 2.520 75 A HA 0.306 4.627 4.320 0.001 0.000 0.235 75 A C 0.640 178.366 177.584 0.236 0.000 1.065 75 A CA -0.040 52.083 52.037 0.143 0.000 0.764 75 A CB -0.768 18.259 19.000 0.045 0.000 1.002 75 A HN 1.071 nan 8.150 nan 0.000 0.502 76 N N -0.540 118.226 118.700 0.109 0.000 2.747 76 N HA -0.185 4.556 4.740 0.001 0.000 0.249 76 N C -0.830 174.642 175.510 -0.064 0.000 1.107 76 N CA 1.324 54.386 53.050 0.020 0.000 0.707 76 N CB -1.636 36.828 38.487 -0.038 0.000 1.054 76 N HN 0.848 nan 8.380 nan 0.000 0.555 77 H N -1.330 117.782 119.070 0.069 0.000 2.768 77 H HA 0.520 5.076 4.556 0.001 0.000 0.371 77 H C -0.412 174.896 175.328 -0.033 0.000 1.151 77 H CA -0.314 55.719 56.048 -0.026 0.000 1.165 77 H CB 1.540 31.271 29.762 -0.052 0.000 1.722 77 H HN -0.074 nan 8.280 nan 0.000 0.543 78 T N 2.555 117.043 114.554 -0.111 0.000 2.867 78 T HA 0.399 4.749 4.350 0.001 0.000 0.282 78 T C -0.938 173.564 174.700 -0.330 0.000 1.000 78 T CA -0.478 61.589 62.100 -0.055 0.000 1.042 78 T CB 0.307 69.153 68.868 -0.038 0.000 0.973 78 T HN 0.317 nan 8.240 nan 0.000 0.465 79 Y N 1.283 121.635 120.300 0.087 0.000 2.462 79 Y HA 0.580 5.129 4.550 -0.003 0.000 0.346 79 Y C -0.187 175.620 175.900 -0.155 0.000 0.976 79 Y CA -1.230 56.835 58.100 -0.060 0.000 1.044 79 Y CB 1.445 39.833 38.460 -0.121 0.000 1.230 79 Y HN 0.336 nan 8.280 nan 0.000 0.455 80 L N 3.885 125.035 121.223 -0.121 0.000 2.296 80 L HA 0.548 4.889 4.340 0.001 0.000 0.286 80 L C -1.331 175.424 176.870 -0.192 0.000 1.023 80 L CA -0.501 54.307 54.840 -0.053 0.000 0.812 80 L CB 0.912 42.991 42.059 0.033 0.000 1.223 80 L HN 0.489 nan 8.230 nan 0.000 0.421 81 F N 0.782 120.850 119.950 0.198 0.000 2.532 81 F HA 0.387 4.911 4.527 -0.004 0.000 0.321 81 F C 0.354 176.264 175.800 0.183 0.000 1.089 81 F CA -0.721 57.393 58.000 0.190 0.000 0.926 81 F CB 1.980 41.063 39.000 0.138 0.000 1.168 81 F HN 0.415 nan 8.300 nan 0.000 0.459 82 E N 1.390 121.844 120.200 0.423 0.000 2.249 82 E HA 0.391 4.742 4.350 0.001 0.000 0.280 82 E C -0.545 176.228 176.600 0.288 0.000 1.016 82 E CA -0.536 56.048 56.400 0.307 0.000 0.830 82 E CB 1.097 30.972 29.700 0.291 0.000 1.081 82 E HN 0.682 nan 8.360 nan 0.000 0.395 83 S N 2.466 118.305 115.700 0.232 0.000 2.592 83 S HA 0.054 4.524 4.470 0.001 0.000 0.271 83 S C 1.052 175.756 174.600 0.173 0.000 1.326 83 S CA -0.843 57.486 58.200 0.215 0.000 1.024 83 S CB 1.198 64.556 63.200 0.263 0.000 0.921 83 S HN 0.718 nan 8.310 nan 0.000 0.527 84 c N 0.981 119.664 118.600 0.138 0.000 2.466 84 c HA 0.106 4.677 4.570 0.001 0.000 0.278 84 c C 1.173 175.292 174.090 0.047 0.000 1.288 84 c CA 0.270 56.648 56.329 0.082 0.000 1.722 84 c CB -1.509 41.036 42.510 0.058 0.000 2.017 84 c HN 0.865 nan 8.230 nan 0.000 0.488 85 E N 1.344 121.572 120.200 0.046 0.000 2.398 85 E HA 0.272 4.623 4.350 0.001 0.000 0.263 85 E C -0.050 176.403 176.600 -0.245 0.000 1.046 85 E CA 0.356 56.673 56.400 -0.139 0.000 0.908 85 E CB 0.324 29.876 29.700 -0.246 0.000 0.963 85 E HN 0.483 nan 8.360 nan 0.000 0.431 86 E N 2.054 122.039 120.200 -0.358 0.000 2.199 86 E HA 0.370 4.721 4.350 0.001 0.000 0.269 86 E C -1.198 175.138 176.600 -0.440 0.000 0.899 86 E CA -0.597 55.668 56.400 -0.225 0.000 0.772 86 E CB 0.698 30.351 29.700 -0.079 0.000 1.155 86 E HN 0.280 nan 8.360 nan 0.000 0.408 87 F N 2.595 122.595 119.950 0.084 0.000 2.507 87 F HA 0.471 5.004 4.527 0.011 0.000 0.327 87 F C 0.567 176.394 175.800 0.045 0.000 1.068 87 F CA -0.653 57.402 58.000 0.091 0.000 0.965 87 F CB 1.630 40.735 39.000 0.174 0.000 1.192 87 F HN 0.472 nan 8.300 nan 0.000 0.476 91 A N 0.225 123.081 122.820 0.060 0.000 2.209 91 A HA 0.005 4.326 4.320 0.001 0.000 0.212 91 A C 1.004 178.618 177.584 0.051 0.000 1.158 91 A CA 1.746 53.817 52.037 0.057 0.000 0.742 91 A CB -0.604 18.424 19.000 0.046 0.000 0.790 91 A HN 0.617 nan 8.150 nan 0.000 0.472 92 D N -1.394 119.036 120.400 0.050 0.000 2.479 92 D HA 0.257 4.897 4.640 0.001 0.000 0.218 92 D C -0.006 176.327 176.300 0.055 0.000 1.177 92 D CA -0.051 53.976 54.000 0.045 0.000 0.830 92 D CB -0.073 40.748 40.800 0.036 0.000 1.014 92 D HN 0.341 nan 8.370 nan 0.000 0.503 93 L N 0.401 121.666 121.223 0.070 0.000 2.388 93 L HA 0.779 5.120 4.340 0.001 0.000 0.264 93 L C -0.743 176.169 176.870 0.070 0.000 0.998 93 L CA -0.929 53.966 54.840 0.092 0.000 0.817 93 L CB 2.229 44.375 42.059 0.145 0.000 1.338 93 L HN 0.036 nan 8.230 nan 0.000 0.414 94 A N 2.130 124.975 122.820 0.042 0.000 2.566 94 A HA 0.911 5.232 4.320 0.001 0.000 0.292 94 A C -1.594 175.918 177.584 -0.120 0.000 1.112 94 A CA -0.527 51.487 52.037 -0.039 0.000 0.707 94 A CB 2.220 21.194 19.000 -0.044 0.000 1.302 94 A HN 0.324 nan 8.150 nan 0.000 0.409 95 V N 1.019 120.784 119.914 -0.248 0.000 2.638 95 V HA 0.486 4.606 4.120 0.001 0.000 0.306 95 V C -1.078 174.819 176.094 -0.329 0.000 1.052 95 V CA -0.473 61.577 62.300 -0.417 0.000 0.885 95 V CB 1.565 32.984 31.823 -0.673 0.000 0.999 95 V HN 0.868 nan 8.190 nan 0.000 0.424 96 L N 6.237 127.290 121.223 -0.284 0.000 2.264 96 L HA 0.600 4.941 4.340 0.001 0.000 0.289 96 L C -0.377 176.369 176.870 -0.207 0.000 1.044 96 L CA 0.270 54.988 54.840 -0.204 0.000 0.807 96 L CB 0.820 42.792 42.059 -0.145 0.000 1.192 96 L HN 0.542 nan 8.230 nan 0.000 0.425 97 I N 5.365 125.833 120.570 -0.170 0.000 2.301 97 I HA 0.274 4.445 4.170 0.001 0.000 0.292 97 I C 0.466 176.584 176.117 0.002 0.000 1.046 97 I CA -0.226 61.013 61.300 -0.101 0.000 1.282 97 I CB 0.882 38.801 38.000 -0.136 0.000 1.409 97 I HN 0.746 nan 8.210 nan 0.000 0.484 98 T N 4.029 118.609 114.554 0.043 0.000 2.949 98 T HA 0.626 4.977 4.350 0.001 0.000 0.287 98 T C -0.586 174.189 174.700 0.125 0.000 1.034 98 T CA -0.862 61.276 62.100 0.063 0.000 1.018 98 T CB 2.093 70.965 68.868 0.006 0.000 1.135 98 T HN 0.277 nan 8.240 nan 0.000 0.532 99 L N 1.061 122.313 121.223 0.048 0.000 2.325 99 L HA 0.515 4.856 4.340 0.001 0.000 0.279 99 L C 0.167 177.023 176.870 -0.024 0.000 1.054 99 L CA -0.430 54.359 54.840 -0.086 0.000 0.804 99 L CB 0.782 42.781 42.059 -0.099 0.000 1.200 99 L HN 0.702 nan 8.230 nan 0.000 0.436 100 K N 1.817 122.171 120.400 -0.077 0.000 2.448 100 K HA 0.036 4.357 4.320 0.001 0.000 0.278 100 K C 1.265 177.850 176.600 -0.025 0.000 1.009 100 K CA 0.707 56.971 56.287 -0.039 0.000 0.995 100 K CB 0.691 33.136 32.500 -0.091 0.000 0.917 100 K HN 0.824 nan 8.250 nan 0.000 0.481 101 S N 1.390 117.089 115.700 -0.001 0.000 2.442 101 S HA -0.147 4.324 4.470 0.001 0.000 0.236 101 S C 1.556 176.161 174.600 0.009 0.000 1.007 101 S CA 1.614 59.821 58.200 0.012 0.000 0.965 101 S CB -0.195 63.016 63.200 0.018 0.000 0.773 101 S HN 0.632 nan 8.310 nan 0.000 0.504 102 T N 2.395 116.942 114.554 -0.013 0.000 2.746 102 T HA 0.082 4.433 4.350 0.001 0.000 0.267 102 T C 1.543 176.263 174.700 0.033 0.000 1.039 102 T CA 1.401 63.499 62.100 -0.005 0.000 1.142 102 T CB -0.408 68.438 68.868 -0.036 0.000 0.866 102 T HN 0.256 nan 8.240 nan 0.000 0.444 103 L N 0.828 122.057 121.223 0.011 0.000 2.109 103 L HA 0.161 4.502 4.340 0.001 0.000 0.207 103 L C 2.742 179.743 176.870 0.218 0.000 1.086 103 L CA 1.224 56.121 54.840 0.096 0.000 0.760 103 L CB -0.905 41.096 42.059 -0.096 0.000 0.910 103 L HN 0.199 nan 8.230 nan 0.000 0.437 104 A N 0.579 123.461 122.820 0.104 0.000 1.877 104 A HA -0.223 4.098 4.320 0.001 0.000 0.216 104 A C 2.301 179.940 177.584 0.091 0.000 1.186 104 A CA 1.858 53.953 52.037 0.097 0.000 0.620 104 A CB -0.593 18.440 19.000 0.055 0.000 0.822 104 A HN 0.537 nan 8.150 nan 0.000 0.443 105 R N -0.940 119.602 120.500 0.070 0.000 2.307 105 R HA 0.103 4.444 4.340 0.001 0.000 0.199 105 R C 0.250 176.579 176.300 0.048 0.000 1.000 105 R CA 1.096 57.225 56.100 0.049 0.000 1.023 105 R CB -0.331 29.986 30.300 0.029 0.000 0.908 105 R HN 0.349 nan 8.270 nan 0.000 0.473 106 N N 0.691 119.449 118.700 0.097 0.000 2.238 106 N HA 0.084 4.825 4.740 0.001 0.000 0.222 106 N C 0.029 175.518 175.510 -0.034 0.000 1.133 106 N CA 0.732 53.831 53.050 0.081 0.000 0.854 106 N CB 1.469 40.069 38.487 0.189 0.000 1.041 106 N HN 0.540 nan 8.380 nan 0.000 0.510 107 G N 0.793 109.579 108.800 -0.022 0.000 2.142 107 G HA2 -0.242 3.719 3.960 0.001 0.000 0.225 107 G HA3 -0.242 3.719 3.960 0.001 0.000 0.225 107 G C -0.449 174.224 174.900 -0.378 0.000 1.015 107 G CA -0.309 44.732 45.100 -0.098 0.000 0.716 107 G HN 0.224 nan 8.290 nan 0.000 0.508 108 F N -0.612 119.390 119.950 0.086 0.000 2.532 108 F HA 0.792 5.315 4.527 -0.007 0.000 0.321 108 F C 0.542 176.369 175.800 0.046 0.000 1.089 108 F CA -1.106 56.933 58.000 0.066 0.000 0.926 108 F CB 1.794 40.813 39.000 0.031 0.000 1.168 108 F HN -0.017 nan 8.300 nan 0.000 0.459 109 L N 2.481 123.841 121.223 0.227 0.000 2.342 109 L HA 0.944 5.285 4.340 0.001 0.000 0.271 109 L C -0.668 176.295 176.870 0.154 0.000 1.008 109 L CA -0.931 53.995 54.840 0.143 0.000 0.818 109 L CB 2.047 44.160 42.059 0.090 0.000 1.296 109 L HN 0.773 nan 8.230 nan 0.000 0.427 110 A N 2.850 125.739 122.820 0.115 0.000 2.540 110 A HA 0.820 5.141 4.320 0.001 0.000 0.297 110 A C -2.788 174.851 177.584 0.092 0.000 1.056 110 A CA -0.867 51.249 52.037 0.133 0.000 0.700 110 A CB 1.481 20.585 19.000 0.173 0.000 1.280 110 A HN 0.463 nan 8.150 nan 0.000 0.398 111 P HA 0.594 nan 4.420 nan 0.000 0.281 111 P C -2.833 174.489 177.300 0.036 0.000 1.264 111 P CA -1.308 61.818 63.100 0.043 0.000 0.824 111 P CB 0.524 32.240 31.700 0.026 0.000 1.092 112 P HA 0.175 nan 4.420 nan 0.000 0.281 112 P C -0.470 176.810 177.300 -0.033 0.000 1.252 112 P CA 0.161 63.258 63.100 -0.005 0.000 0.778 112 P CB 0.716 32.408 31.700 -0.013 0.000 0.895 113 T N -0.592 113.924 114.554 -0.063 0.000 2.865 113 T HA 0.652 5.003 4.350 0.001 0.000 0.294 113 T C -0.624 173.983 174.700 -0.155 0.000 1.119 113 T CA -0.722 61.314 62.100 -0.108 0.000 1.007 113 T CB 1.232 70.020 68.868 -0.132 0.000 1.225 113 T HN 0.147 nan 8.240 nan 0.000 0.515 114 V N 0.955 120.754 119.914 -0.191 0.000 2.823 114 V HA 0.555 4.676 4.120 0.001 0.000 0.312 114 V C -0.573 175.323 176.094 -0.330 0.000 1.072 114 V CA -1.075 61.086 62.300 -0.231 0.000 0.937 114 V CB 1.950 33.673 31.823 -0.166 0.000 1.013 114 V HN 0.891 nan 8.190 nan 0.000 0.430 115 I N 3.207 123.548 120.570 -0.381 0.000 2.321 115 I HA 0.356 4.527 4.170 0.001 0.000 0.291 115 I C -0.311 175.619 176.117 -0.311 0.000 0.998 115 I CA -0.406 60.603 61.300 -0.485 0.000 1.227 115 I CB 1.138 38.794 38.000 -0.574 0.000 1.368 115 I HN 0.586 nan 8.210 nan 0.000 0.466 116 D N 5.174 125.400 120.400 -0.290 0.000 2.329 116 D HA 0.323 4.964 4.640 0.001 0.000 0.246 116 D C 0.176 176.488 176.300 0.019 0.000 1.111 116 D CA -0.291 53.646 54.000 -0.105 0.000 0.941 116 D CB 1.563 42.329 40.800 -0.055 0.000 1.169 116 D HN 0.543 nan 8.370 nan 0.000 0.441 117 A N 0.100 122.957 122.820 0.061 0.000 2.520 117 A HA 0.441 4.762 4.320 0.001 0.000 0.245 117 A C 1.335 179.015 177.584 0.159 0.000 1.072 117 A CA 0.688 52.785 52.037 0.098 0.000 0.761 117 A CB -0.069 18.978 19.000 0.078 0.000 1.004 117 A HN 0.807 nan 8.150 nan 0.000 0.499 118 G N 0.427 109.325 108.800 0.164 0.000 2.213 118 G HA2 -0.269 3.692 3.960 0.001 0.000 0.236 118 G HA3 -0.269 3.692 3.960 0.001 0.000 0.236 118 G C 0.227 175.274 174.900 0.246 0.000 0.991 118 G CA 0.423 45.633 45.100 0.184 0.000 0.629 118 G HN 1.511 nan 8.290 nan 0.000 0.517 119 Y N 2.486 122.867 120.300 0.135 0.000 2.511 119 Y HA 0.511 5.068 4.550 0.011 0.000 0.332 119 Y C 0.534 176.513 175.900 0.132 0.000 1.177 119 Y CA 0.377 58.545 58.100 0.113 0.000 1.422 119 Y CB 0.530 38.912 38.460 -0.129 0.000 1.271 119 Y HN 0.207 nan 8.280 nan 0.000 0.550 120 K N 4.319 124.340 120.400 -0.632 0.000 2.443 120 K HA 0.709 5.030 4.320 0.001 0.000 0.252 120 K C -0.493 175.747 176.600 -0.601 0.000 0.933 120 K CA -0.394 55.658 56.287 -0.393 0.000 0.792 120 K CB 1.906 34.312 32.500 -0.156 0.000 1.185 120 K HN 1.021 nan 8.250 nan 0.000 0.425 121 G N 1.822 110.494 108.800 -0.213 0.000 2.408 121 G HA2 -0.125 3.835 3.960 0.001 0.000 0.682 121 G HA3 -0.125 3.835 3.960 0.001 0.000 0.682 121 G C -1.304 173.736 174.900 0.232 0.000 1.303 121 G CA -1.113 43.958 45.100 -0.048 0.000 0.966 121 G HN 0.421 nan 8.290 nan 0.000 0.560 122 K N -0.853 119.688 120.400 0.235 0.000 2.180 122 K HA 0.577 4.898 4.320 0.001 0.000 0.251 122 K C 0.818 177.662 176.600 0.407 0.000 1.014 122 K CA -0.049 56.430 56.287 0.321 0.000 0.913 122 K CB 1.232 33.854 32.500 0.204 0.000 1.008 122 K HN 1.086 nan 8.250 nan 0.000 0.490 123 V N -1.454 118.671 119.914 0.351 0.000 2.881 123 V HA 0.457 4.578 4.120 0.001 0.000 0.316 123 V C -0.614 175.539 176.094 0.097 0.000 1.070 123 V CA -1.047 61.346 62.300 0.155 0.000 0.976 123 V CB 1.760 33.566 31.823 -0.030 0.000 1.038 123 V HN 0.615 nan 8.190 nan 0.000 0.446 124 N N 1.714 120.411 118.700 -0.006 0.000 2.443 124 N HA 0.557 5.298 4.740 0.001 0.000 0.269 124 N C -0.735 174.745 175.510 -0.049 0.000 0.985 124 N CA -0.208 52.852 53.050 0.017 0.000 0.921 124 N CB 2.127 40.607 38.487 -0.011 0.000 1.195 124 N HN 0.917 nan 8.380 nan 0.000 0.492 125 V N -0.553 119.371 119.914 0.017 0.000 2.547 125 V HA 0.891 5.012 4.120 0.001 0.000 0.299 125 V C 0.185 176.357 176.094 0.130 0.000 1.040 125 V CA -1.060 61.226 62.300 -0.023 0.000 0.913 125 V CB 1.377 33.062 31.823 -0.230 0.000 0.992 125 V HN 0.609 nan 8.190 nan 0.000 0.449 126 A N 5.786 128.673 122.820 0.111 0.000 2.249 126 A HA 0.840 5.161 4.320 0.001 0.000 0.314 126 A C -0.405 177.335 177.584 0.259 0.000 1.290 126 A CA -0.563 51.569 52.037 0.160 0.000 0.893 126 A CB 0.060 19.103 19.000 0.072 0.000 1.165 126 A HN 0.883 nan 8.150 nan 0.000 0.530 127 I N 2.223 123.009 120.570 0.360 0.000 2.406 127 I HA 0.324 4.494 4.170 0.001 0.000 0.290 127 I C -0.164 176.196 176.117 0.404 0.000 0.999 127 I CA -0.278 61.255 61.300 0.389 0.000 1.124 127 I CB 2.403 40.671 38.000 0.447 0.000 1.289 127 I HN 0.510 nan 8.210 nan 0.000 0.441 128 T N 5.130 119.879 114.554 0.325 0.000 2.794 128 T HA 0.564 4.915 4.350 0.001 0.000 0.280 128 T C -0.029 174.858 174.700 0.313 0.000 0.987 128 T CA -0.495 61.780 62.100 0.292 0.000 0.993 128 T CB 1.502 70.464 68.868 0.156 0.000 0.939 128 T HN 0.647 nan 8.240 nan 0.000 0.449 129 A N 2.928 125.951 122.820 0.339 0.000 2.276 129 A HA 0.512 4.833 4.320 0.001 0.000 0.300 129 A C 1.161 178.756 177.584 0.017 0.000 1.235 129 A CA -0.574 51.581 52.037 0.196 0.000 0.867 129 A CB 0.285 19.449 19.000 0.273 0.000 1.137 129 A HN 0.746 nan 8.150 nan 0.000 0.527 130 V N 2.364 122.185 119.914 -0.156 0.000 2.951 130 V HA -0.000 4.121 4.120 0.001 0.000 0.255 130 V C 0.018 175.737 176.094 -0.625 0.000 1.088 130 V CA 1.347 63.425 62.300 -0.370 0.000 1.109 130 V CB -1.324 30.222 31.823 -0.461 0.000 0.724 130 V HN 0.761 nan 8.190 nan 0.000 0.471 131 Y N -1.401 118.825 120.300 -0.123 0.000 2.605 131 Y HA 0.477 5.026 4.550 -0.001 0.000 0.343 131 Y C 0.255 176.126 175.900 -0.048 0.000 1.036 131 Y CA -1.590 56.459 58.100 -0.086 0.000 1.065 131 Y CB 0.701 39.082 38.460 -0.130 0.000 1.288 131 Y HN -0.149 nan 8.280 nan 0.000 0.481 132 N N 1.579 120.376 118.700 0.162 0.000 2.468 132 N HA 0.297 5.038 4.740 0.001 0.000 0.265 132 N C -0.558 175.007 175.510 0.091 0.000 1.199 132 N CA 0.202 53.316 53.050 0.106 0.000 0.928 132 N CB 0.802 39.340 38.487 0.084 0.000 1.059 132 N HN 0.785 nan 8.380 nan 0.000 0.467 133 S N -0.156 115.596 115.700 0.087 0.000 2.724 133 S HA 0.746 5.217 4.470 0.001 0.000 0.278 133 S C -0.953 173.718 174.600 0.118 0.000 1.190 133 S CA -0.931 57.337 58.200 0.113 0.000 0.860 133 S CB 1.343 64.624 63.200 0.135 0.000 1.206 133 S HN 0.536 nan 8.310 nan 0.000 0.507 134 S N -0.388 115.407 115.700 0.158 0.000 2.550 134 S HA 0.771 5.242 4.470 0.001 0.000 0.270 134 S C -1.709 172.889 174.600 -0.003 0.000 1.145 134 S CA -0.971 57.257 58.200 0.048 0.000 0.852 134 S CB 0.977 64.188 63.200 0.017 0.000 1.119 134 S HN 0.860 nan 8.310 nan 0.000 0.465 135 L N 1.451 122.596 121.223 -0.131 0.000 2.386 135 L HA 0.591 4.932 4.340 0.001 0.000 0.271 135 L C -0.295 176.498 176.870 -0.128 0.000 0.993 135 L CA -0.822 53.880 54.840 -0.230 0.000 0.819 135 L CB 2.222 44.005 42.059 -0.461 0.000 1.294 135 L HN 0.800 nan 8.230 nan 0.000 0.414 136 K N 3.284 123.618 120.400 -0.109 0.000 2.322 136 K HA 0.170 4.491 4.320 0.001 0.000 0.283 136 K C -0.108 176.445 176.600 -0.080 0.000 1.042 136 K CA -0.510 55.738 56.287 -0.065 0.000 0.958 136 K CB 0.964 33.418 32.500 -0.076 0.000 0.984 136 K HN 0.458 nan 8.250 nan 0.000 0.473 137 K N 2.982 123.312 120.400 -0.117 0.000 2.484 137 K HA 0.092 4.413 4.320 0.001 0.000 0.280 137 K C 0.026 176.458 176.600 -0.280 0.000 1.013 137 K CA 1.122 57.153 56.287 -0.427 0.000 1.029 137 K CB 0.066 32.026 32.500 -0.900 0.000 0.902 137 K HN 0.887 nan 8.250 nan 0.000 0.481 141 T N -1.370 113.155 114.554 -0.048 0.000 2.989 141 T HA 0.389 4.740 4.350 0.001 0.000 0.250 141 T C 0.527 175.111 174.700 -0.193 0.000 0.981 141 T CA 0.892 62.913 62.100 -0.131 0.000 0.980 141 T CB -0.161 68.642 68.868 -0.108 0.000 1.133 141 T HN 0.726 nan 8.240 nan 0.000 0.489 142 H N 0.117 119.187 119.070 -0.001 0.000 2.670 142 H HA 0.626 5.173 4.556 -0.016 0.000 0.361 142 H C -1.157 174.240 175.328 0.114 0.000 1.169 142 H CA -0.818 55.261 56.048 0.052 0.000 1.198 142 H CB 1.302 31.097 29.762 0.054 0.000 1.700 142 H HN 0.351 nan 8.280 nan 0.000 0.542 143 H N 2.087 121.230 119.070 0.121 0.000 2.638 143 H HA 0.351 4.910 4.556 0.005 0.000 0.317 143 H C -0.950 174.423 175.328 0.076 0.000 1.006 143 H CA -0.774 55.323 56.048 0.081 0.000 1.222 143 H CB 0.561 30.348 29.762 0.042 0.000 1.419 143 H HN 0.351 nan 8.280 nan 0.000 0.489 144 L N 7.200 128.564 121.223 0.235 0.000 2.290 144 L HA 0.304 4.645 4.340 0.001 0.000 0.284 144 L C -0.171 176.606 176.870 -0.155 0.000 1.078 144 L CA -0.423 54.390 54.840 -0.044 0.000 0.815 144 L CB 1.185 43.218 42.059 -0.043 0.000 1.162 144 L HN 0.557 nan 8.230 nan 0.000 0.435 145 I N 3.296 123.686 120.570 -0.300 0.000 2.339 145 I HA 0.284 4.455 4.170 0.001 0.000 0.290 145 I C -0.557 175.410 176.117 -0.250 0.000 0.994 145 I CA -0.313 60.870 61.300 -0.194 0.000 1.191 145 I CB 1.172 39.059 38.000 -0.189 0.000 1.343 145 I HN 0.356 nan 8.210 nan 0.000 0.458 146 F N 6.751 126.691 119.950 -0.017 0.000 2.411 146 F HA 0.358 4.894 4.527 0.016 0.000 0.355 146 F C -0.224 175.567 175.800 -0.015 0.000 1.117 146 F CA -0.572 57.422 58.000 -0.011 0.000 1.139 146 F CB 0.835 39.842 39.000 0.011 0.000 1.120 146 F HN 0.181 nan 8.300 nan 0.000 0.493 147 L N 4.577 125.852 121.223 0.087 0.000 2.307 147 L HA 0.402 4.743 4.340 0.001 0.000 0.284 147 L C -0.223 176.688 176.870 0.067 0.000 1.023 147 L CA -1.073 53.799 54.840 0.053 0.000 0.810 147 L CB 1.493 43.551 42.059 -0.003 0.000 1.231 147 L HN 0.443 nan 8.230 nan 0.000 0.423 148 K N 3.094 123.529 120.400 0.058 0.000 2.201 148 K HA 0.506 4.827 4.320 0.001 0.000 0.278 148 K C -0.843 175.778 176.600 0.034 0.000 1.027 148 K CA -0.909 55.409 56.287 0.050 0.000 0.909 148 K CB 1.188 33.714 32.500 0.044 0.000 1.062 148 K HN 0.217 nan 8.250 nan 0.000 0.465 149 L N 3.356 124.599 121.223 0.033 0.000 2.417 149 L HA -0.038 4.303 4.340 0.001 0.000 0.268 149 L C 1.705 178.588 176.870 0.022 0.000 1.158 149 L CA 0.388 55.243 54.840 0.025 0.000 0.819 149 L CB 0.451 42.526 42.059 0.027 0.000 1.112 149 L HN 0.730 nan 8.230 nan 0.000 0.458 150 D N 1.096 121.507 120.400 0.018 0.000 2.218 150 D HA -0.146 4.495 4.640 0.001 0.000 0.204 150 D C -0.129 176.180 176.300 0.016 0.000 0.976 150 D CA 1.283 55.292 54.000 0.016 0.000 0.853 150 D CB 0.300 41.108 40.800 0.013 0.000 0.939 150 D HN 0.527 nan 8.370 nan 0.000 0.481 151 K N -0.411 120.000 120.400 0.018 0.000 2.568 151 K HA 0.420 4.740 4.320 0.001 0.000 0.273 151 K C -2.983 173.630 176.600 0.021 0.000 0.951 151 K CA -1.867 54.430 56.287 0.018 0.000 0.854 151 K CB 2.259 34.768 32.500 0.015 0.000 1.424 151 K HN -0.250 nan 8.250 nan 0.000 0.427 152 P HA -0.057 nan 4.420 nan 0.000 0.263 152 P C -0.468 176.848 177.300 0.027 0.000 1.195 152 P CA 0.163 63.278 63.100 0.026 0.000 0.762 152 P CB 0.507 32.221 31.700 0.023 0.000 0.799 153 T N 2.265 116.838 114.554 0.032 0.000 2.916 153 T HA -0.005 4.346 4.350 0.001 0.000 0.303 153 T C 1.081 175.799 174.700 0.031 0.000 1.025 153 T CA 0.065 62.185 62.100 0.033 0.000 1.142 153 T CB 0.088 68.982 68.868 0.043 0.000 0.947 153 T HN 0.392 nan 8.240 nan 0.000 0.544 154 E N 2.841 123.056 120.200 0.026 0.000 2.502 154 E HA 0.055 4.406 4.350 0.001 0.000 0.194 154 E C 0.805 177.419 176.600 0.023 0.000 1.062 154 E CA 0.184 56.597 56.400 0.021 0.000 0.867 154 E CB 0.358 30.067 29.700 0.016 0.000 0.888 154 E HN 0.386 nan 8.360 nan 0.000 0.510 155 R N 1.341 121.859 120.500 0.031 0.000 2.472 155 R HA 0.267 4.608 4.340 0.001 0.000 0.294 155 R C -1.054 175.280 176.300 0.056 0.000 1.243 155 R CA -0.291 55.829 56.100 0.033 0.000 1.023 155 R CB 0.442 30.759 30.300 0.029 0.000 1.157 155 R HN -0.032 nan 8.270 nan 0.000 0.530 156 L N 3.206 124.464 121.223 0.058 0.000 2.439 156 L HA 0.312 4.653 4.340 0.001 0.000 0.261 156 L C 0.145 177.087 176.870 0.120 0.000 1.153 156 L CA -0.880 54.018 54.840 0.096 0.000 0.808 156 L CB 0.391 42.497 42.059 0.079 0.000 1.126 156 L HN 0.487 nan 8.230 nan 0.000 0.460 157 Y N 3.224 123.567 120.300 0.072 0.000 2.511 157 Y HA -0.002 4.552 4.550 0.007 0.000 0.332 157 Y C 0.802 176.750 175.900 0.081 0.000 1.177 157 Y CA -0.084 58.073 58.100 0.095 0.000 1.422 157 Y CB 0.351 38.914 38.460 0.171 0.000 1.271 157 Y HN 0.686 nan 8.280 nan 0.000 0.550 158 N N 2.786 121.039 118.700 -0.744 0.000 2.261 158 N HA 0.111 4.852 4.740 0.001 0.000 0.241 158 N C 0.102 175.227 175.510 -0.641 0.000 1.374 158 N CA 0.173 52.922 53.050 -0.502 0.000 0.802 158 N CB -0.360 37.994 38.487 -0.222 0.000 1.339 158 N HN 0.758 nan 8.380 nan 0.000 0.498 159 G N 1.929 109.942 108.800 -1.312 0.000 2.631 159 G HA2 0.080 4.041 3.960 0.001 0.000 0.271 159 G HA3 0.080 4.041 3.960 0.001 0.000 0.271 159 G C 0.936 175.699 174.900 -0.229 0.000 1.302 159 G CA -0.251 44.474 45.100 -0.626 0.000 1.002 159 G HN 0.371 nan 8.290 nan 0.000 0.519 160 K N -1.614 118.677 120.400 -0.183 0.000 2.442 160 K HA -0.047 4.274 4.320 0.001 0.000 0.198 160 K C 0.816 177.340 176.600 -0.127 0.000 1.044 160 K CA 1.299 57.454 56.287 -0.219 0.000 0.948 160 K CB -0.127 32.146 32.500 -0.378 0.000 0.762 160 K HN 0.462 nan 8.250 nan 0.000 0.472 161 Y N 1.063 121.546 120.300 0.305 0.000 2.458 161 Y HA 0.189 4.742 4.550 0.005 0.000 0.256 161 Y C 0.446 176.611 175.900 0.442 0.000 1.159 161 Y CA -0.961 57.335 58.100 0.328 0.000 1.261 161 Y CB -0.120 38.512 38.460 0.287 0.000 1.119 161 Y HN 0.096 nan 8.280 nan 0.000 0.524 162 Q N 0.962 121.110 119.800 0.581 0.000 2.283 162 Q HA 0.319 4.660 4.340 0.001 0.000 0.301 162 Q C 1.307 177.389 176.000 0.136 0.000 1.063 162 Q CA 1.553 57.574 55.803 0.362 0.000 0.952 162 Q CB 0.234 29.086 28.738 0.190 0.000 1.166 162 Q HN 0.635 nan 8.270 nan 0.000 0.381 163 G N 2.301 111.076 108.800 -0.042 0.000 2.175 163 G HA2 -0.144 3.817 3.960 0.001 0.000 0.244 163 G HA3 -0.144 3.817 3.960 0.001 0.000 0.244 163 G C 0.666 175.598 174.900 0.053 0.000 0.982 163 G CA 0.201 45.292 45.100 -0.015 0.000 0.641 163 G HN 1.848 nan 8.290 nan 0.000 0.527 164 G N -0.691 108.199 108.800 0.150 0.000 2.140 164 G HA2 -0.080 3.881 3.960 0.001 0.000 0.211 164 G HA3 -0.080 3.881 3.960 0.001 0.000 0.211 164 G C 0.196 175.222 174.900 0.210 0.000 1.013 164 G CA 0.048 45.288 45.100 0.233 0.000 0.705 164 G HN 1.181 nan 8.290 nan 0.000 0.508 165 I N 0.870 121.592 120.570 0.253 0.000 2.668 165 I HA 0.062 4.232 4.170 0.001 0.000 0.285 165 I C 1.965 178.207 176.117 0.208 0.000 1.168 165 I CA -0.320 61.118 61.300 0.230 0.000 1.424 165 I CB 0.598 38.762 38.000 0.273 0.000 1.377 165 I HN 0.201 nan 8.210 nan 0.000 0.560 166 L N 8.361 129.645 121.223 0.101 0.000 1.971 166 L HA -0.010 4.331 4.340 0.001 0.000 0.215 166 L C 0.754 177.621 176.870 -0.005 0.000 1.072 166 L CA 2.145 56.984 54.840 -0.002 0.000 0.758 166 L CB 0.035 42.014 42.059 -0.134 0.000 0.889 166 L HN 0.654 nan 8.230 nan 0.000 0.433 167 I N 0.000 120.618 120.570 0.080 0.000 2.984 167 I HA 0.000 4.171 4.170 0.001 0.000 0.288 167 I CA 0.000 61.401 61.300 0.168 0.000 1.566 167 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 167 I HN 0.000 nan 8.210 nan 0.000 0.494