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 2zon_1_C DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.210 176.300 -0.150 0.000 2.045 2 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 2 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 3 A N 3.456 126.090 122.820 -0.309 0.000 1.902 3 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 3 A C 0.988 178.381 177.584 -0.318 0.000 1.181 3 A CA 1.210 52.866 52.037 -0.635 0.000 0.623 3 A CB -0.415 17.916 19.000 -1.116 0.000 0.818 3 A HN 0.599 nan 8.150 nan 0.000 0.443 4 D N -1.980 118.315 120.400 -0.174 0.000 2.400 4 D HA 0.270 4.909 4.640 -0.002 0.000 0.238 4 D C 0.704 176.973 176.300 -0.052 0.000 1.157 4 D CA 0.933 54.896 54.000 -0.061 0.000 0.889 4 D CB 0.324 41.091 40.800 -0.056 0.000 1.199 4 D HN 0.291 nan 8.370 nan 0.000 0.436 5 K N -1.129 119.258 120.400 -0.022 0.000 3.615 5 K HA -0.215 4.104 4.320 -0.002 0.000 0.269 5 K C -0.257 176.340 176.600 -0.005 0.000 1.107 5 K CA 0.435 56.708 56.287 -0.023 0.000 1.059 5 K CB -1.106 31.375 32.500 -0.031 0.000 1.317 5 K HN 0.249 nan 8.250 nan 0.000 0.494 6 L N 2.386 123.608 121.223 -0.003 0.000 2.417 6 L HA 0.252 4.591 4.340 -0.002 0.000 0.268 6 L C -1.900 175.025 176.870 0.092 0.000 1.158 6 L CA -1.759 53.082 54.840 0.002 0.000 0.819 6 L CB 0.001 42.015 42.059 -0.076 0.000 1.112 6 L HN -0.070 nan 8.230 nan 0.000 0.458 7 P HA 0.065 nan 4.420 nan 0.000 0.266 7 P C -1.202 176.176 177.300 0.130 0.000 1.195 7 P CA 0.066 63.222 63.100 0.093 0.000 0.768 7 P CB 0.307 32.023 31.700 0.027 0.000 0.838 8 H N -0.221 118.808 119.070 -0.068 0.000 2.463 8 H HA 0.586 5.141 4.556 -0.002 0.000 0.332 8 H C 0.299 175.575 175.328 -0.087 0.000 1.127 8 H CA -0.081 55.917 56.048 -0.083 0.000 1.238 8 H CB 1.331 31.040 29.762 -0.087 0.000 1.478 8 H HN 0.258 nan 8.280 nan 0.000 0.499 9 T N 1.654 116.182 114.554 -0.042 0.000 2.906 9 T HA 0.515 4.864 4.350 -0.002 0.000 0.295 9 T C -1.016 173.585 174.700 -0.164 0.000 1.061 9 T CA -0.977 61.073 62.100 -0.084 0.000 1.000 9 T CB 0.696 69.509 68.868 -0.091 0.000 1.103 9 T HN 0.505 nan 8.240 nan 0.000 0.486 10 K N 2.372 122.676 120.400 -0.161 0.000 2.244 10 K HA 0.707 5.026 4.320 -0.002 0.000 0.260 10 K C -1.238 175.204 176.600 -0.263 0.000 0.951 10 K CA -0.787 55.367 56.287 -0.222 0.000 0.826 10 K CB 2.189 34.610 32.500 -0.131 0.000 1.108 10 K HN 0.306 nan 8.250 nan 0.000 0.433 11 V N 2.424 122.082 119.914 -0.428 0.000 2.459 11 V HA 0.246 4.365 4.120 -0.002 0.000 0.295 11 V C -0.242 175.712 176.094 -0.233 0.000 1.029 11 V CA -0.720 61.343 62.300 -0.395 0.000 0.874 11 V CB 2.002 33.432 31.823 -0.655 0.000 0.985 11 V HN 0.769 nan 8.190 nan 0.000 0.438 12 T N 6.676 121.153 114.554 -0.130 0.000 2.749 12 T HA 0.506 4.855 4.350 -0.002 0.000 0.295 12 T C 0.025 174.735 174.700 0.016 0.000 0.936 12 T CA -0.118 61.965 62.100 -0.028 0.000 1.060 12 T CB 0.306 69.175 68.868 0.001 0.000 0.904 12 T HN 0.320 nan 8.240 nan 0.000 0.500 13 L N 3.589 124.865 121.223 0.088 0.000 2.453 13 L HA 0.599 4.938 4.340 -0.002 0.000 0.261 13 L C 0.486 177.449 176.870 0.154 0.000 1.179 13 L CA -0.648 54.289 54.840 0.161 0.000 0.813 13 L CB 0.655 42.820 42.059 0.176 0.000 1.110 13 L HN 0.429 nan 8.230 nan 0.000 0.466 14 V N -0.642 119.386 119.914 0.190 0.000 2.960 14 V HA 0.857 4.976 4.120 -0.002 0.000 0.315 14 V C -0.043 176.130 176.094 0.132 0.000 1.087 14 V CA -0.983 61.407 62.300 0.149 0.000 0.982 14 V CB 1.642 33.557 31.823 0.155 0.000 1.039 14 V HN 0.820 nan 8.190 nan 0.000 0.437 15 A N 3.476 126.359 122.820 0.106 0.000 2.440 15 A HA 0.729 5.048 4.320 -0.002 0.000 0.251 15 A C -2.247 175.394 177.584 0.096 0.000 1.089 15 A CA -1.294 50.798 52.037 0.092 0.000 0.779 15 A CB -0.547 18.495 19.000 0.070 0.000 1.022 15 A HN 0.846 nan 8.150 nan 0.000 0.492 16 P HA 0.055 nan 4.420 nan 0.000 0.267 16 P C -1.841 175.507 177.300 0.079 0.000 1.201 16 P CA -0.615 62.536 63.100 0.085 0.000 0.775 16 P CB 0.150 31.892 31.700 0.069 0.000 0.854 17 P HA 0.005 nan 4.420 nan 0.000 0.253 17 P C -0.092 177.348 177.300 0.233 0.000 1.260 17 P CA 0.571 63.747 63.100 0.126 0.000 0.800 17 P CB 0.398 32.135 31.700 0.061 0.000 1.162 18 Q N 0.209 120.125 119.800 0.193 0.000 2.443 18 Q HA 0.316 4.655 4.340 -0.002 0.000 0.232 18 Q C 0.021 176.087 176.000 0.111 0.000 1.026 18 Q CA -0.240 55.660 55.803 0.162 0.000 0.924 18 Q CB 0.942 29.762 28.738 0.136 0.000 1.256 18 Q HN -0.074 nan 8.270 nan 0.000 0.519 19 V N 0.689 120.649 119.914 0.076 0.000 2.709 19 V HA 0.154 4.273 4.120 -0.002 0.000 0.308 19 V C -0.472 175.676 176.094 0.090 0.000 1.062 19 V CA -1.124 61.204 62.300 0.046 0.000 0.901 19 V CB 1.466 33.282 31.823 -0.012 0.000 1.003 19 V HN 0.916 nan 8.190 nan 0.000 0.425 20 H N 4.623 123.791 119.070 0.163 0.000 2.948 20 H HA 0.267 4.822 4.556 -0.002 0.000 0.351 20 H C -2.469 173.017 175.328 0.262 0.000 1.079 20 H CA -1.474 54.682 56.048 0.181 0.000 1.407 20 H CB -0.239 29.631 29.762 0.181 0.000 1.373 20 H HN 0.417 nan 8.280 nan 0.000 0.605 21 P HA 0.029 nan 4.420 nan 0.000 0.264 21 P C -0.622 176.880 177.300 0.337 0.000 1.183 21 P CA 0.688 63.913 63.100 0.208 0.000 0.763 21 P CB 0.362 32.144 31.700 0.135 0.000 0.807 22 H N -0.446 118.687 119.070 0.105 0.000 2.996 22 H HA 0.305 4.860 4.556 -0.002 0.000 0.368 22 H C -0.626 174.753 175.328 0.084 0.000 1.185 22 H CA -0.965 55.160 56.048 0.128 0.000 1.160 22 H CB 0.812 30.620 29.762 0.077 0.000 1.820 22 H HN 0.362 nan 8.280 nan 0.000 0.547 23 E N 1.958 122.219 120.200 0.101 0.000 3.495 23 E HA -0.201 4.148 4.350 -0.002 0.000 0.272 23 E C 0.146 176.927 176.600 0.301 0.000 0.845 23 E CA 0.820 57.320 56.400 0.166 0.000 0.974 23 E CB 0.775 30.556 29.700 0.134 0.000 0.919 23 E HN 0.609 nan 8.360 nan 0.000 0.556 24 Q N 1.660 121.522 119.800 0.103 0.000 1.952 24 Q HA 0.205 4.544 4.340 -0.002 0.000 0.417 24 Q C 0.343 176.455 176.000 0.187 0.000 0.963 24 Q CA 0.182 56.041 55.803 0.094 0.000 0.833 24 Q CB 0.023 28.638 28.738 -0.206 0.000 2.051 24 Q HN 0.671 nan 8.270 nan 0.000 0.419 25 A N 1.154 124.009 122.820 0.058 0.000 2.524 25 A HA 0.227 4.546 4.320 -0.002 0.000 0.250 25 A C -0.105 177.459 177.584 -0.034 0.000 1.078 25 A CA 0.576 52.623 52.037 0.016 0.000 0.761 25 A CB 0.085 19.077 19.000 -0.012 0.000 1.012 25 A HN 0.280 nan 8.150 nan 0.000 0.500 26 T N 1.217 115.700 114.554 -0.118 0.000 2.893 26 T HA 0.445 4.794 4.350 -0.002 0.000 0.291 26 T C 0.698 175.318 174.700 -0.134 0.000 1.028 26 T CA -0.788 61.202 62.100 -0.183 0.000 0.995 26 T CB 0.873 69.491 68.868 -0.416 0.000 1.051 26 T HN 0.556 nan 8.240 nan 0.000 0.470 27 K N 1.842 122.180 120.400 -0.103 0.000 2.400 27 K HA 0.205 4.524 4.320 -0.002 0.000 0.194 27 K C 0.761 177.314 176.600 -0.078 0.000 1.033 27 K CA 0.002 56.243 56.287 -0.076 0.000 1.021 27 K CB 0.175 32.641 32.500 -0.056 0.000 0.808 27 K HN 0.432 nan 8.250 nan 0.000 0.505 28 S N 0.984 116.622 115.700 -0.103 0.000 2.568 28 S HA 0.219 4.688 4.470 -0.002 0.000 0.282 28 S C 0.734 175.288 174.600 -0.077 0.000 1.338 28 S CA -0.357 57.792 58.200 -0.086 0.000 1.045 28 S CB 1.032 64.174 63.200 -0.097 0.000 0.873 28 S HN 0.354 nan 8.310 nan 0.000 0.516 29 G N 2.084 110.856 108.800 -0.046 0.000 2.616 29 G HA2 0.459 4.418 3.960 -0.002 0.000 0.268 29 G HA3 0.459 4.418 3.960 -0.002 0.000 0.268 29 G C -2.805 172.085 174.900 -0.017 0.000 1.213 29 G CA -1.401 43.683 45.100 -0.027 0.000 0.926 29 G HN 0.411 nan 8.290 nan 0.000 0.523 30 P HA 0.183 nan 4.420 nan 0.000 0.266 30 P C -0.409 176.913 177.300 0.037 0.000 1.195 30 P CA 0.277 63.398 63.100 0.036 0.000 0.768 30 P CB 0.565 32.309 31.700 0.074 0.000 0.838 31 K N 0.014 120.435 120.400 0.035 0.000 2.509 31 K HA 0.587 4.906 4.320 -0.002 0.000 0.266 31 K C -1.449 175.122 176.600 -0.049 0.000 0.987 31 K CA -1.123 55.154 56.287 -0.017 0.000 0.868 31 K CB 1.082 33.560 32.500 -0.038 0.000 1.421 31 K HN -0.019 nan 8.250 nan 0.000 0.444 32 V N 2.021 121.795 119.914 -0.234 0.000 2.368 32 V HA 0.156 4.275 4.120 -0.002 0.000 0.266 32 V C -0.423 175.461 176.094 -0.350 0.000 1.045 32 V CA -0.698 61.368 62.300 -0.390 0.000 0.899 32 V CB 1.108 32.354 31.823 -0.963 0.000 1.006 32 V HN 0.487 nan 8.190 nan 0.000 0.470 33 V N 5.447 125.212 119.914 -0.249 0.000 2.364 33 V HA 0.327 4.446 4.120 -0.002 0.000 0.272 33 V C 0.263 176.102 176.094 -0.426 0.000 1.036 33 V CA -0.640 61.470 62.300 -0.316 0.000 0.880 33 V CB 1.055 32.736 31.823 -0.236 0.000 0.991 33 V HN 0.870 nan 8.190 nan 0.000 0.460 34 E N 4.512 124.434 120.200 -0.464 0.000 2.174 34 E HA 0.588 4.937 4.350 -0.002 0.000 0.282 34 E C -1.310 174.958 176.600 -0.553 0.000 0.992 34 E CA -0.186 56.010 56.400 -0.341 0.000 0.803 34 E CB 1.421 31.025 29.700 -0.160 0.000 1.090 34 E HN 0.547 nan 8.360 nan 0.000 0.396 35 F N 0.439 120.340 119.950 -0.082 0.000 2.577 35 F HA 0.427 4.953 4.527 -0.001 0.000 0.318 35 F C 0.266 176.046 175.800 -0.033 0.000 1.065 35 F CA -0.756 57.204 58.000 -0.066 0.000 0.929 35 F CB 2.332 41.289 39.000 -0.073 0.000 1.237 35 F HN 0.156 nan 8.300 nan 0.000 0.468 36 T N 3.157 117.821 114.554 0.184 0.000 2.861 36 T HA 0.670 5.019 4.350 -0.002 0.000 0.287 36 T C -0.619 174.152 174.700 0.118 0.000 1.003 36 T CA -0.679 61.494 62.100 0.122 0.000 0.977 36 T CB 1.362 70.276 68.868 0.077 0.000 0.996 36 T HN 0.393 nan 8.240 nan 0.000 0.448 37 M N 2.009 121.672 119.600 0.104 0.000 2.457 37 M HA 0.449 4.928 4.480 -0.002 0.000 0.300 37 M C -0.790 175.586 176.300 0.127 0.000 1.141 37 M CA -0.741 54.628 55.300 0.115 0.000 0.901 37 M CB 2.697 35.362 32.600 0.107 0.000 1.687 37 M HN 0.466 nan 8.290 nan 0.000 0.449 38 T N 3.058 117.680 114.554 0.113 0.000 2.792 38 T HA 0.589 4.938 4.350 -0.002 0.000 0.280 38 T C -0.169 174.556 174.700 0.043 0.000 0.990 38 T CA -0.528 61.616 62.100 0.074 0.000 0.960 38 T CB 0.963 69.861 68.868 0.049 0.000 0.939 38 T HN 0.421 nan 8.240 nan 0.000 0.439 39 I N 2.796 123.353 120.570 -0.021 0.000 2.529 39 I HA 0.237 4.406 4.170 -0.002 0.000 0.284 39 I C 0.744 176.767 176.117 -0.157 0.000 1.082 39 I CA 0.061 61.249 61.300 -0.187 0.000 1.406 39 I CB 0.581 38.360 38.000 -0.369 0.000 1.405 39 I HN 0.575 nan 8.210 nan 0.000 0.548 40 E N 6.087 126.171 120.200 -0.193 0.000 2.244 40 E HA 0.304 4.653 4.350 -0.002 0.000 0.260 40 E C -1.197 175.297 176.600 -0.177 0.000 0.884 40 E CA -0.640 55.678 56.400 -0.137 0.000 0.777 40 E CB 1.079 30.730 29.700 -0.083 0.000 1.197 40 E HN 0.522 nan 8.360 nan 0.000 0.416 41 E N 3.968 124.084 120.200 -0.139 0.000 2.259 41 E HA 0.292 4.641 4.350 -0.002 0.000 0.281 41 E C -0.764 175.782 176.600 -0.091 0.000 1.027 41 E CA -0.243 56.077 56.400 -0.133 0.000 0.838 41 E CB 1.160 30.809 29.700 -0.084 0.000 1.066 41 E HN 0.397 nan 8.360 nan 0.000 0.401 42 K N 1.238 121.581 120.400 -0.096 0.000 2.587 42 K HA 0.316 4.635 4.320 -0.002 0.000 0.276 42 K C -1.280 175.284 176.600 -0.059 0.000 0.956 42 K CA -1.122 55.127 56.287 -0.064 0.000 0.857 42 K CB 1.308 33.771 32.500 -0.062 0.000 1.431 42 K HN 0.172 nan 8.250 nan 0.000 0.420 43 K N 2.938 123.318 120.400 -0.032 0.000 2.339 43 K HA 0.251 4.569 4.320 -0.002 0.000 0.286 43 K C -0.906 175.669 176.600 -0.042 0.000 1.050 43 K CA -0.088 56.185 56.287 -0.023 0.000 0.956 43 K CB 0.551 33.054 32.500 0.005 0.000 0.990 43 K HN 0.632 nan 8.250 nan 0.000 0.475 44 M N 3.814 123.379 119.600 -0.059 0.000 2.395 44 M HA 0.244 4.723 4.480 -0.002 0.000 0.307 44 M C -0.917 175.333 176.300 -0.084 0.000 1.091 44 M CA -1.219 54.035 55.300 -0.078 0.000 0.919 44 M CB 2.286 34.821 32.600 -0.109 0.000 1.662 44 M HN 0.187 nan 8.290 nan 0.000 0.440 45 V N 3.935 123.802 119.914 -0.077 0.000 2.455 45 V HA 0.090 4.209 4.120 -0.002 0.000 0.273 45 V C 0.697 176.721 176.094 -0.115 0.000 1.045 45 V CA -0.068 62.181 62.300 -0.085 0.000 0.976 45 V CB 0.653 32.442 31.823 -0.057 0.000 0.993 45 V HN 0.854 nan 8.190 nan 0.000 0.475 46 I N 1.001 121.470 120.570 -0.168 0.000 4.082 46 I HA 0.438 4.607 4.170 -0.002 0.000 0.337 46 I C 0.277 176.284 176.117 -0.183 0.000 1.352 46 I CA 0.040 61.214 61.300 -0.210 0.000 1.097 46 I CB 0.126 37.934 38.000 -0.320 0.000 1.048 46 I HN 0.658 nan 8.210 nan 0.000 0.393 47 D N -0.443 119.878 120.400 -0.132 0.000 2.664 47 D HA 0.216 4.855 4.640 -0.002 0.000 0.292 47 D C -0.279 176.009 176.300 -0.021 0.000 1.214 47 D CA -0.236 53.734 54.000 -0.050 0.000 0.932 47 D CB 0.384 41.199 40.800 0.024 0.000 1.420 47 D HN 0.050 nan 8.370 nan 0.000 0.471 48 D N -1.292 119.111 120.400 0.005 0.000 2.328 48 D HA 0.050 4.689 4.640 -0.002 0.000 0.226 48 D C 0.739 177.051 176.300 0.019 0.000 1.066 48 D CA 0.105 54.109 54.000 0.007 0.000 0.861 48 D CB 0.204 41.009 40.800 0.009 0.000 0.912 48 D HN 0.102 nan 8.370 nan 0.000 0.521 49 K N -0.092 120.328 120.400 0.034 0.000 2.358 49 K HA 0.267 4.586 4.320 -0.002 0.000 0.197 49 K C 1.320 177.943 176.600 0.038 0.000 1.025 49 K CA 0.468 56.783 56.287 0.047 0.000 1.104 49 K CB 0.722 33.272 32.500 0.085 0.000 0.855 49 K HN 0.316 nan 8.250 nan 0.000 0.531 50 G N 1.628 110.437 108.800 0.014 0.000 2.157 50 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.248 50 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.248 50 G C 0.214 175.110 174.900 -0.008 0.000 0.979 50 G CA 0.424 45.524 45.100 0.001 0.000 0.650 50 G HN 0.236 nan 8.290 nan 0.000 0.529 51 T N 2.044 116.589 114.554 -0.015 0.000 2.934 51 T HA 0.448 4.797 4.350 -0.002 0.000 0.306 51 T C 0.935 175.564 174.700 -0.117 0.000 1.042 51 T CA 1.067 63.129 62.100 -0.063 0.000 1.145 51 T CB 1.015 69.770 68.868 -0.188 0.000 0.982 51 T HN 1.008 nan 8.240 nan 0.000 0.544 52 T N 0.944 115.450 114.554 -0.080 0.000 2.918 52 T HA 0.685 5.034 4.350 -0.002 0.000 0.286 52 T C -0.740 173.924 174.700 -0.061 0.000 1.026 52 T CA -1.110 60.950 62.100 -0.067 0.000 1.031 52 T CB 1.437 70.298 68.868 -0.012 0.000 1.046 52 T HN 0.364 nan 8.240 nan 0.000 0.479 53 L N 1.497 122.682 121.223 -0.064 0.000 2.362 53 L HA 0.454 4.793 4.340 -0.002 0.000 0.275 53 L C -0.384 176.487 176.870 0.002 0.000 0.998 53 L CA -0.530 54.291 54.840 -0.032 0.000 0.820 53 L CB 1.964 43.963 42.059 -0.100 0.000 1.270 53 L HN 0.622 nan 8.230 nan 0.000 0.415 54 Q N 4.348 124.186 119.800 0.063 0.000 2.381 54 Q HA 0.444 4.783 4.340 -0.002 0.000 0.243 54 Q C -0.373 175.599 176.000 -0.045 0.000 1.154 54 Q CA 0.042 55.868 55.803 0.038 0.000 0.899 54 Q CB 0.919 29.717 28.738 0.101 0.000 1.396 54 Q HN 0.768 nan 8.270 nan 0.000 0.485 55 A N 3.630 126.391 122.820 -0.099 0.000 2.281 55 A HA 0.836 5.155 4.320 -0.002 0.000 0.329 55 A C -0.224 177.222 177.584 -0.229 0.000 1.122 55 A CA -0.548 51.388 52.037 -0.169 0.000 0.850 55 A CB 0.952 19.850 19.000 -0.170 0.000 1.207 55 A HN 0.700 nan 8.150 nan 0.000 0.495 56 M N 1.355 120.780 119.600 -0.292 0.000 2.327 56 M HA 0.486 4.965 4.480 -0.002 0.000 0.298 56 M C -0.514 175.584 176.300 -0.337 0.000 1.065 56 M CA -0.357 54.736 55.300 -0.346 0.000 0.916 56 M CB 2.567 34.895 32.600 -0.453 0.000 1.630 56 M HN 0.842 nan 8.290 nan 0.000 0.442 57 T N -0.992 113.352 114.554 -0.351 0.000 2.903 57 T HA 0.715 5.064 4.350 -0.002 0.000 0.299 57 T C -0.967 173.529 174.700 -0.340 0.000 1.093 57 T CA -0.704 61.232 62.100 -0.273 0.000 1.002 57 T CB 1.187 69.963 68.868 -0.153 0.000 1.127 57 T HN 0.308 nan 8.240 nan 0.000 0.488 58 F N 2.304 122.228 119.950 -0.045 0.000 2.424 58 F HA 0.425 4.951 4.527 -0.002 0.000 0.356 58 F C 1.287 177.093 175.800 0.010 0.000 1.110 58 F CA -0.275 57.726 58.000 0.001 0.000 1.161 58 F CB 0.376 39.447 39.000 0.118 0.000 1.115 58 F HN 0.749 nan 8.300 nan 0.000 0.507 59 N N 2.039 120.835 118.700 0.160 0.000 2.753 59 N HA -0.206 4.533 4.740 -0.002 0.000 0.251 59 N C 0.985 176.527 175.510 0.053 0.000 1.097 59 N CA 1.382 54.494 53.050 0.104 0.000 0.786 59 N CB -1.200 37.366 38.487 0.133 0.000 1.137 59 N HN 1.085 nan 8.380 nan 0.000 0.566 60 G N -2.471 106.335 108.800 0.011 0.000 2.176 60 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.253 60 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.253 60 G C -0.012 174.871 174.900 -0.029 0.000 0.979 60 G CA 0.965 46.053 45.100 -0.020 0.000 0.641 60 G HN 1.472 nan 8.290 nan 0.000 0.530 61 S N -0.866 114.828 115.700 -0.010 0.000 2.599 61 S HA 0.856 5.325 4.470 -0.002 0.000 0.294 61 S C -0.522 174.036 174.600 -0.070 0.000 1.094 61 S CA -0.848 57.335 58.200 -0.029 0.000 0.931 61 S CB 2.260 65.471 63.200 0.018 0.000 1.093 61 S HN 0.385 nan 8.310 nan 0.000 0.488 62 M N 2.925 122.425 119.600 -0.165 0.000 2.134 62 M HA 0.440 4.919 4.480 -0.002 0.000 0.310 62 M C -2.563 173.654 176.300 -0.138 0.000 0.966 62 M CA -2.052 53.032 55.300 -0.359 0.000 0.922 62 M CB 2.346 34.456 32.600 -0.816 0.000 1.537 62 M HN 0.545 nan 8.290 nan 0.000 0.424 63 P HA 0.179 nan 4.420 nan 0.000 0.275 63 P C 0.124 177.509 177.300 0.143 0.000 1.266 63 P CA -0.155 63.121 63.100 0.293 0.000 0.793 63 P CB 0.474 32.331 31.700 0.261 0.000 1.074 64 G N 0.533 109.443 108.800 0.184 0.000 2.699 64 G HA2 0.243 4.202 3.960 -0.002 0.000 0.246 64 G HA3 0.243 4.202 3.960 -0.002 0.000 0.246 64 G C -2.233 172.784 174.900 0.195 0.000 1.219 64 G CA -0.858 44.392 45.100 0.250 0.000 0.866 64 G HN 0.432 nan 8.290 nan 0.000 0.572 65 P HA 0.120 nan 4.420 nan 0.000 0.269 65 P C -0.038 177.378 177.300 0.193 0.000 1.215 65 P CA -0.003 63.200 63.100 0.171 0.000 0.780 65 P CB 0.554 32.349 31.700 0.157 0.000 0.898 66 T N 3.025 117.660 114.554 0.136 0.000 2.794 66 T HA 0.287 4.636 4.350 -0.002 0.000 0.296 66 T C 0.214 174.972 174.700 0.097 0.000 0.949 66 T CA 0.039 62.201 62.100 0.104 0.000 1.101 66 T CB -0.168 68.712 68.868 0.021 0.000 0.905 66 T HN 0.132 nan 8.240 nan 0.000 0.516 67 L N 4.397 125.631 121.223 0.018 0.000 2.275 67 L HA 0.474 4.813 4.340 -0.002 0.000 0.288 67 L C -0.207 176.667 176.870 0.008 0.000 1.046 67 L CA -0.331 54.419 54.840 -0.149 0.000 0.805 67 L CB 1.509 43.143 42.059 -0.709 0.000 1.193 67 L HN 0.372 nan 8.230 nan 0.000 0.426 68 V N 4.590 124.657 119.914 0.255 0.000 2.357 68 V HA 0.647 4.766 4.120 -0.002 0.000 0.284 68 V C 0.218 176.457 176.094 0.242 0.000 1.018 68 V CA -0.635 61.670 62.300 0.008 0.000 0.841 68 V CB 1.571 33.116 31.823 -0.464 0.000 0.991 68 V HN 0.600 nan 8.190 nan 0.000 0.437 69 V N 2.379 122.357 119.914 0.106 0.000 3.417 69 V HA 0.735 4.854 4.120 -0.002 0.000 0.297 69 V C -0.643 175.362 176.094 -0.148 0.000 1.271 69 V CA -0.764 61.571 62.300 0.058 0.000 1.012 69 V CB 1.896 33.776 31.823 0.096 0.000 1.241 69 V HN 0.801 nan 8.190 nan 0.000 0.477 70 H N -0.559 118.542 119.070 0.052 0.000 2.621 70 H HA 0.531 5.086 4.556 -0.002 0.000 0.360 70 H C -0.423 174.911 175.328 0.009 0.000 1.163 70 H CA -0.297 55.775 56.048 0.039 0.000 1.194 70 H CB 1.461 31.240 29.762 0.030 0.000 1.649 70 H HN 0.900 nan 8.280 nan 0.000 0.532 71 E N 1.136 121.414 120.200 0.130 0.000 2.480 71 E HA 0.111 4.460 4.350 -0.002 0.000 0.258 71 E C 0.601 177.210 176.600 0.016 0.000 0.984 71 E CA 1.099 57.534 56.400 0.058 0.000 0.930 71 E CB 0.024 29.769 29.700 0.075 0.000 0.936 71 E HN 0.950 nan 8.360 nan 0.000 0.466 72 G N 4.085 112.843 108.800 -0.070 0.000 2.234 72 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.235 72 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.235 72 G C -0.010 174.786 174.900 -0.172 0.000 0.997 72 G CA 0.120 45.148 45.100 -0.120 0.000 0.623 72 G HN 0.641 nan 8.290 nan 0.000 0.514 73 D N -0.119 120.214 120.400 -0.112 0.000 2.361 73 D HA 0.514 5.152 4.640 -0.002 0.000 0.239 73 D C 0.028 176.155 176.300 -0.288 0.000 1.200 73 D CA 0.379 54.330 54.000 -0.082 0.000 0.915 73 D CB 0.280 41.074 40.800 -0.010 0.000 1.170 73 D HN 0.230 nan 8.370 nan 0.000 0.444 74 Y N -0.588 119.594 120.300 -0.198 0.000 2.377 74 Y HA 0.354 4.903 4.550 -0.002 0.000 0.339 74 Y C 0.181 175.838 175.900 -0.405 0.000 1.011 74 Y CA -0.936 56.979 58.100 -0.307 0.000 1.093 74 Y CB 1.409 39.715 38.460 -0.257 0.000 1.201 74 Y HN -0.068 nan 8.280 nan 0.000 0.455 75 V N 3.792 123.349 119.914 -0.594 0.000 2.432 75 V HA 0.264 4.383 4.120 -0.002 0.000 0.275 75 V C -0.360 175.441 176.094 -0.489 0.000 1.043 75 V CA -0.631 61.297 62.300 -0.619 0.000 0.925 75 V CB 1.260 32.368 31.823 -1.192 0.000 0.985 75 V HN 0.749 nan 8.190 nan 0.000 0.466 76 Q N 4.954 124.630 119.800 -0.207 0.000 2.401 76 Q HA 0.469 4.808 4.340 -0.002 0.000 0.260 76 Q C -1.441 174.560 176.000 0.002 0.000 1.034 76 Q CA -0.357 55.378 55.803 -0.113 0.000 0.737 76 Q CB 1.392 30.068 28.738 -0.104 0.000 1.227 76 Q HN 0.726 nan 8.270 nan 0.000 0.488 77 L N 3.872 125.114 121.223 0.031 0.000 2.296 77 L HA 0.559 4.898 4.340 -0.002 0.000 0.286 77 L C -0.914 176.018 176.870 0.103 0.000 1.023 77 L CA -0.194 54.713 54.840 0.112 0.000 0.812 77 L CB 1.831 43.977 42.059 0.146 0.000 1.223 77 L HN 0.594 nan 8.230 nan 0.000 0.421 78 T N 6.044 120.657 114.554 0.098 0.000 2.728 78 T HA 0.319 4.668 4.350 -0.002 0.000 0.296 78 T C -0.229 174.532 174.700 0.101 0.000 0.940 78 T CA -0.232 61.920 62.100 0.087 0.000 1.013 78 T CB 1.002 69.910 68.868 0.065 0.000 0.912 78 T HN 0.364 nan 8.240 nan 0.000 0.484 79 L N 6.109 127.397 121.223 0.110 0.000 2.272 79 L HA 0.601 4.940 4.340 -0.002 0.000 0.289 79 L C -0.830 176.105 176.870 0.108 0.000 1.032 79 L CA -0.396 54.521 54.840 0.128 0.000 0.810 79 L CB 1.045 43.199 42.059 0.158 0.000 1.205 79 L HN 0.392 nan 8.230 nan 0.000 0.422 80 V N 5.296 125.271 119.914 0.100 0.000 2.417 80 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 80 V C -0.060 176.076 176.094 0.071 0.000 1.024 80 V CA -0.628 61.717 62.300 0.076 0.000 0.861 80 V CB 1.524 33.384 31.823 0.061 0.000 0.985 80 V HN 0.823 nan 8.190 nan 0.000 0.436 81 N N 5.483 124.226 118.700 0.073 0.000 2.816 81 N HA 0.367 5.106 4.740 -0.002 0.000 0.236 81 N C -2.755 172.791 175.510 0.060 0.000 1.076 81 N CA -1.678 51.420 53.050 0.081 0.000 0.902 81 N CB 1.490 40.055 38.487 0.131 0.000 1.149 81 N HN 0.373 nan 8.380 nan 0.000 0.506 82 P HA -0.058 nan 4.420 nan 0.000 0.267 82 P C 0.238 177.557 177.300 0.033 0.000 1.195 82 P CA 0.148 63.267 63.100 0.031 0.000 0.773 82 P CB 0.715 32.427 31.700 0.020 0.000 0.837 83 A N 2.340 125.176 122.820 0.026 0.000 2.125 83 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 83 A C 1.778 179.374 177.584 0.020 0.000 1.156 83 A CA 2.081 54.132 52.037 0.023 0.000 0.671 83 A CB -1.616 17.395 19.000 0.018 0.000 0.794 83 A HN 0.643 nan 8.150 nan 0.000 0.459 84 T N -1.720 112.845 114.554 0.018 0.000 3.035 84 T HA -0.021 4.328 4.350 -0.002 0.000 0.268 84 T C 0.773 175.483 174.700 0.016 0.000 1.109 84 T CA 0.367 62.476 62.100 0.014 0.000 1.119 84 T CB -0.417 68.457 68.868 0.009 0.000 0.900 84 T HN 0.334 nan 8.240 nan 0.000 0.503 85 N N 1.069 119.785 118.700 0.026 0.000 2.445 85 N HA 0.549 5.288 4.740 -0.002 0.000 0.264 85 N C 1.069 176.599 175.510 0.034 0.000 1.227 85 N CA 0.268 53.342 53.050 0.040 0.000 0.963 85 N CB 1.248 39.788 38.487 0.088 0.000 1.188 85 N HN 0.297 nan 8.380 nan 0.000 0.491 86 A N 0.588 123.426 122.820 0.030 0.000 2.063 86 A HA 0.204 4.523 4.320 -0.002 0.000 0.211 86 A C 0.447 178.020 177.584 -0.018 0.000 1.177 86 A CA 0.701 52.745 52.037 0.011 0.000 0.759 86 A CB 0.190 19.201 19.000 0.017 0.000 0.857 86 A HN 0.480 nan 8.150 nan 0.000 0.468 87 M N -0.113 119.449 119.600 -0.062 0.000 2.578 87 M HA 0.456 4.935 4.480 -0.002 0.000 0.321 87 M C -2.964 173.115 176.300 -0.368 0.000 1.182 87 M CA -2.933 52.251 55.300 -0.193 0.000 0.965 87 M CB 0.795 33.247 32.600 -0.248 0.000 1.694 87 M HN -0.178 nan 8.290 nan 0.000 0.461 88 P HA 0.349 nan 4.420 nan 0.000 0.277 88 P C -0.932 176.060 177.300 -0.515 0.000 1.240 88 P CA 0.055 62.989 63.100 -0.277 0.000 0.798 88 P CB 0.687 32.301 31.700 -0.143 0.000 0.979 89 H N 0.201 119.274 119.070 0.004 0.000 2.960 89 H HA 0.486 5.041 4.556 -0.002 0.000 0.338 89 H C -0.149 175.190 175.328 0.018 0.000 1.261 89 H CA -0.440 55.606 56.048 -0.002 0.000 1.136 89 H CB 2.339 32.094 29.762 -0.011 0.000 1.875 89 H HN 0.592 nan 8.280 nan 0.000 0.550 90 N N -1.085 117.730 118.700 0.193 0.000 3.449 90 N HA 0.451 5.190 4.740 -0.002 0.000 0.312 90 N C -1.740 173.901 175.510 0.219 0.000 1.582 90 N CA -0.695 52.451 53.050 0.160 0.000 0.850 90 N CB 2.583 41.121 38.487 0.084 0.000 1.822 90 N HN 0.258 nan 8.380 nan 0.000 0.577 91 V N 0.248 120.242 119.914 0.133 0.000 2.808 91 V HA 0.397 4.516 4.120 -0.002 0.000 0.308 91 V C -1.909 174.135 176.094 -0.083 0.000 1.099 91 V CA -0.430 61.883 62.300 0.022 0.000 0.920 91 V CB 1.821 33.573 31.823 -0.118 0.000 1.014 91 V HN 0.848 nan 8.190 nan 0.000 0.425 92 D N 5.449 125.698 120.400 -0.253 0.000 2.440 92 D HA 0.370 5.009 4.640 -0.002 0.000 0.239 92 D C -1.204 174.880 176.300 -0.360 0.000 1.084 92 D CA -0.172 53.674 54.000 -0.257 0.000 0.843 92 D CB 1.018 41.590 40.800 -0.379 0.000 1.097 92 D HN 0.293 nan 8.370 nan 0.000 0.531 93 F N 2.967 122.779 119.950 -0.231 0.000 2.391 93 F HA 0.255 4.781 4.527 -0.002 0.000 0.359 93 F C 1.881 177.582 175.800 -0.165 0.000 1.122 93 F CA -0.477 57.372 58.000 -0.251 0.000 1.120 93 F CB 1.099 39.762 39.000 -0.561 0.000 1.142 93 F HN 0.519 nan 8.300 nan 0.000 0.483 94 H N 2.082 121.156 119.070 0.008 0.000 2.518 94 H HA -0.098 4.457 4.556 -0.002 0.000 0.289 94 H C 2.055 177.319 175.328 -0.105 0.000 1.051 94 H CA 0.506 56.580 56.048 0.044 0.000 1.280 94 H CB 0.350 30.237 29.762 0.208 0.000 1.380 94 H HN 0.908 nan 8.280 nan 0.000 0.566 95 G N 0.208 108.862 108.800 -0.244 0.000 2.650 95 G HA2 0.148 4.107 3.960 -0.002 0.000 0.214 95 G HA3 0.148 4.107 3.960 -0.002 0.000 0.214 95 G C 0.512 175.023 174.900 -0.649 0.000 1.136 95 G CA 0.400 44.906 45.100 -0.990 0.000 0.789 95 G HN 0.343 nan 8.290 nan 0.000 0.536 96 A N -0.512 121.926 122.820 -0.635 0.000 2.294 96 A HA 0.738 5.057 4.320 -0.002 0.000 0.330 96 A C -0.257 177.139 177.584 -0.315 0.000 1.133 96 A CA -0.302 51.306 52.037 -0.715 0.000 0.836 96 A CB 1.121 19.374 19.000 -1.244 0.000 1.190 96 A HN 0.039 nan 8.150 nan 0.000 0.492 97 T N 0.754 115.193 114.554 -0.193 0.000 2.791 97 T HA 0.677 5.026 4.350 -0.002 0.000 0.288 97 T C 0.095 174.759 174.700 -0.060 0.000 0.999 97 T CA 0.601 62.643 62.100 -0.097 0.000 0.952 97 T CB 0.876 69.712 68.868 -0.053 0.000 0.938 97 T HN 2.179 nan 8.240 nan 0.000 0.444 98 G N 1.956 110.726 108.800 -0.050 0.000 2.570 98 G HA2 0.409 4.368 3.960 -0.002 0.000 0.686 98 G HA3 0.409 4.368 3.960 -0.002 0.000 0.686 98 G C 0.167 175.054 174.900 -0.022 0.000 1.257 98 G CA -0.283 44.802 45.100 -0.024 0.000 0.846 98 G HN 1.775 nan 8.290 nan 0.000 0.627 99 A N -0.390 122.427 122.820 -0.005 0.000 2.687 99 A HA 0.095 4.414 4.320 -0.002 0.000 0.299 99 A C 1.431 179.015 177.584 -0.000 0.000 1.497 99 A CA 1.568 53.607 52.037 0.003 0.000 0.751 99 A CB -1.905 17.103 19.000 0.014 0.000 1.048 99 A HN 2.565 nan 8.150 nan 0.000 0.464 100 L N -3.829 117.391 121.223 -0.005 0.000 3.678 100 L HA -0.272 4.067 4.340 -0.002 0.000 0.425 100 L C 1.607 178.469 176.870 -0.014 0.000 1.240 100 L CA 0.826 55.664 54.840 -0.002 0.000 0.876 100 L CB -1.963 40.103 42.059 0.011 0.000 1.766 100 L HN 2.370 nan 8.230 nan 0.000 0.917 101 G N -1.694 107.085 108.800 -0.036 0.000 2.162 101 G HA2 0.013 3.972 3.960 -0.002 0.000 0.260 101 G HA3 0.013 3.972 3.960 -0.002 0.000 0.260 101 G C 1.089 175.960 174.900 -0.049 0.000 0.976 101 G CA 0.659 45.720 45.100 -0.065 0.000 0.655 101 G HN 1.839 nan 8.290 nan 0.000 0.533 102 G N -1.538 107.255 108.800 -0.011 0.000 2.211 102 G HA2 0.192 4.151 3.960 -0.002 0.000 0.201 102 G HA3 0.192 4.151 3.960 -0.002 0.000 0.201 102 G C 1.543 176.477 174.900 0.057 0.000 0.997 102 G CA 1.169 46.298 45.100 0.048 0.000 0.652 102 G HN 1.933 nan 8.290 nan 0.000 0.500 103 A N 0.659 123.495 122.820 0.027 0.000 1.902 103 A HA 0.102 4.421 4.320 -0.002 0.000 0.217 103 A C 2.098 179.702 177.584 0.033 0.000 1.181 103 A CA 2.186 54.239 52.037 0.028 0.000 0.623 103 A CB -0.418 18.588 19.000 0.010 0.000 0.818 103 A HN 0.446 nan 8.150 nan 0.000 0.443 104 K N -1.072 119.344 120.400 0.027 0.000 2.362 104 K HA -0.026 4.293 4.320 -0.002 0.000 0.200 104 K C 0.690 177.310 176.600 0.033 0.000 1.046 104 K CA 0.681 56.983 56.287 0.026 0.000 0.952 104 K CB -0.104 32.408 32.500 0.020 0.000 0.753 104 K HN 0.302 nan 8.250 nan 0.000 0.466 105 L N -0.005 121.244 121.223 0.044 0.000 2.640 105 L HA 0.031 4.370 4.340 -0.002 0.000 0.230 105 L C 1.285 178.192 176.870 0.063 0.000 1.123 105 L CA 1.091 55.962 54.840 0.051 0.000 0.900 105 L CB 0.371 42.465 42.059 0.058 0.000 1.146 105 L HN 0.097 nan 8.230 nan 0.000 0.484 106 T N -5.464 109.132 114.554 0.069 0.000 3.337 106 T HA 0.229 4.578 4.350 -0.002 0.000 0.299 106 T C 0.403 175.150 174.700 0.079 0.000 0.998 106 T CA -0.474 61.677 62.100 0.085 0.000 0.948 106 T CB -0.850 68.088 68.868 0.117 0.000 1.170 106 T HN 0.038 nan 8.240 nan 0.000 0.508 107 N N 2.487 121.220 118.700 0.055 0.000 2.406 107 N HA 0.354 5.093 4.740 -0.002 0.000 0.274 107 N C -0.257 175.279 175.510 0.042 0.000 1.249 107 N CA -0.268 52.806 53.050 0.040 0.000 0.951 107 N CB 0.779 39.277 38.487 0.019 0.000 1.241 107 N HN 0.473 nan 8.380 nan 0.000 0.485 108 V N 0.232 120.180 119.914 0.057 0.000 2.409 108 V HA 0.453 4.572 4.120 -0.002 0.000 0.291 108 V C 0.008 176.127 176.094 0.043 0.000 1.020 108 V CA -1.185 61.151 62.300 0.060 0.000 0.848 108 V CB 1.251 33.126 31.823 0.087 0.000 0.990 108 V HN 0.463 nan 8.190 nan 0.000 0.430 109 N N 4.688 123.403 118.700 0.024 0.000 2.483 109 N HA 0.449 5.188 4.740 -0.002 0.000 0.269 109 N C -2.776 172.752 175.510 0.030 0.000 1.209 109 N CA -1.343 51.713 53.050 0.010 0.000 0.969 109 N CB 0.618 39.106 38.487 0.002 0.000 1.173 109 N HN 0.491 nan 8.380 nan 0.000 0.475 110 P HA 0.023 nan 4.420 nan 0.000 0.262 110 P C 0.605 177.923 177.300 0.030 0.000 1.182 110 P CA 0.880 64.003 63.100 0.038 0.000 0.761 110 P CB 0.432 32.148 31.700 0.027 0.000 0.795 111 G N 1.447 110.267 108.800 0.034 0.000 2.175 111 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.244 111 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.244 111 G C -0.063 174.855 174.900 0.030 0.000 0.982 111 G CA -0.255 44.861 45.100 0.028 0.000 0.641 111 G HN 0.549 nan 8.290 nan 0.000 0.527 112 E N -0.062 120.160 120.200 0.038 0.000 2.263 112 E HA 0.634 4.983 4.350 -0.002 0.000 0.264 112 E C 0.100 176.731 176.600 0.050 0.000 0.923 112 E CA -0.720 55.704 56.400 0.040 0.000 0.802 112 E CB 1.326 31.049 29.700 0.038 0.000 1.228 112 E HN 0.566 nan 8.360 nan 0.000 0.417 113 Q N -0.121 119.709 119.800 0.049 0.000 2.495 113 Q HA 0.848 5.187 4.340 -0.002 0.000 0.287 113 Q C -1.692 174.342 176.000 0.057 0.000 1.078 113 Q CA -1.197 54.641 55.803 0.058 0.000 0.793 113 Q CB 2.220 30.990 28.738 0.053 0.000 1.459 113 Q HN 0.461 nan 8.270 nan 0.000 0.422 114 A N 0.685 123.546 122.820 0.068 0.000 2.587 114 A HA 0.793 5.112 4.320 -0.002 0.000 0.293 114 A C -1.157 176.471 177.584 0.073 0.000 1.087 114 A CA -0.658 51.418 52.037 0.066 0.000 0.692 114 A CB 2.358 21.400 19.000 0.071 0.000 1.291 114 A HN 0.626 nan 8.150 nan 0.000 0.407 115 T N 1.495 116.087 114.554 0.064 0.000 2.812 115 T HA 0.562 4.911 4.350 -0.002 0.000 0.282 115 T C -1.041 173.701 174.700 0.070 0.000 0.990 115 T CA -0.181 61.958 62.100 0.065 0.000 0.960 115 T CB 0.979 69.876 68.868 0.047 0.000 0.948 115 T HN 0.729 nan 8.240 nan 0.000 0.438 116 L N 3.198 124.472 121.223 0.086 0.000 2.362 116 L HA 0.714 5.053 4.340 -0.002 0.000 0.275 116 L C -0.362 176.549 176.870 0.068 0.000 0.998 116 L CA -0.646 54.255 54.840 0.102 0.000 0.820 116 L CB 1.521 43.679 42.059 0.166 0.000 1.270 116 L HN 0.553 nan 8.230 nan 0.000 0.415 117 R N 4.267 124.805 120.500 0.062 0.000 2.637 117 R HA 0.736 5.075 4.340 -0.002 0.000 0.291 117 R C -1.750 174.615 176.300 0.109 0.000 0.963 117 R CA -0.546 55.556 56.100 0.003 0.000 0.901 117 R CB 1.278 31.571 30.300 -0.012 0.000 1.160 117 R HN 0.672 nan 8.270 nan 0.000 0.457 118 F N 0.205 120.127 119.950 -0.046 0.000 2.631 118 F HA 0.466 4.992 4.527 -0.001 0.000 0.308 118 F C -1.343 174.410 175.800 -0.078 0.000 1.097 118 F CA -1.288 56.679 58.000 -0.054 0.000 0.952 118 F CB 1.221 40.129 39.000 -0.153 0.000 1.307 118 F HN 0.298 nan 8.300 nan 0.000 0.450 119 K N 1.994 122.419 120.400 0.041 0.000 2.297 119 K HA 0.667 4.986 4.320 -0.002 0.000 0.286 119 K C -0.384 176.118 176.600 -0.162 0.000 1.053 119 K CA -0.410 55.642 56.287 -0.392 0.000 0.940 119 K CB 1.122 33.359 32.500 -0.438 0.000 1.019 119 K HN 0.921 nan 8.250 nan 0.000 0.475 120 A N 4.785 127.420 122.820 -0.307 0.000 3.004 120 A HA 0.076 4.395 4.320 -0.002 0.000 0.286 120 A C 0.083 177.581 177.584 -0.143 0.000 1.632 120 A CA -0.479 51.472 52.037 -0.143 0.000 1.339 120 A CB -0.302 18.604 19.000 -0.157 0.000 1.136 120 A HN 0.878 nan 8.150 nan 0.000 0.577 121 D N 0.514 120.842 120.400 -0.121 0.000 2.349 121 D HA 0.025 4.664 4.640 -0.002 0.000 0.214 121 D C 0.385 176.674 176.300 -0.019 0.000 1.063 121 D CA 0.234 54.182 54.000 -0.087 0.000 0.847 121 D CB 0.175 40.923 40.800 -0.087 0.000 0.933 121 D HN 0.476 nan 8.370 nan 0.000 0.513 122 R N 0.490 120.988 120.500 -0.003 0.000 2.513 122 R HA 0.425 4.764 4.340 -0.002 0.000 0.301 122 R C -0.363 176.086 176.300 0.248 0.000 0.968 122 R CA -0.608 55.561 56.100 0.115 0.000 0.872 122 R CB 1.955 32.350 30.300 0.158 0.000 1.177 122 R HN 0.064 nan 8.270 nan 0.000 0.444 123 S N 1.070 116.904 115.700 0.223 0.000 2.580 123 S HA 0.808 5.277 4.470 -0.002 0.000 0.274 123 S C 0.479 175.137 174.600 0.098 0.000 1.329 123 S CA 0.081 58.427 58.200 0.244 0.000 1.036 123 S CB 1.637 64.976 63.200 0.231 0.000 0.919 123 S HN 0.908 nan 8.310 nan 0.000 0.515 124 G N 0.957 109.691 108.800 -0.110 0.000 2.369 124 G HA2 0.355 4.314 3.960 -0.002 0.000 0.307 124 G HA3 0.355 4.314 3.960 -0.002 0.000 0.307 124 G C -0.681 173.778 174.900 -0.735 0.000 1.327 124 G CA -0.433 44.033 45.100 -1.057 0.000 0.963 124 G HN 1.399 nan 8.290 nan 0.000 0.590 125 T N -1.339 112.667 114.554 -0.913 0.000 2.799 125 T HA 0.736 5.085 4.350 -0.002 0.000 0.286 125 T C -0.765 173.639 174.700 -0.494 0.000 0.973 125 T CA -0.383 61.475 62.100 -0.403 0.000 1.035 125 T CB 1.045 69.750 68.868 -0.271 0.000 0.932 125 T HN 0.623 nan 8.240 nan 0.000 0.469 126 F N 1.243 121.165 119.950 -0.047 0.000 2.556 126 F HA 0.501 5.027 4.527 -0.002 0.000 0.314 126 F C 0.047 175.833 175.800 -0.024 0.000 1.106 126 F CA -1.376 56.632 58.000 0.013 0.000 0.911 126 F CB 1.890 40.941 39.000 0.084 0.000 1.190 126 F HN 0.366 nan 8.300 nan 0.000 0.448 127 V N 3.349 123.298 119.914 0.058 0.000 2.740 127 V HA 0.027 4.146 4.120 -0.002 0.000 0.303 127 V C -0.567 175.364 176.094 -0.272 0.000 1.054 127 V CA -0.096 62.073 62.300 -0.218 0.000 1.106 127 V CB 0.221 31.834 31.823 -0.350 0.000 0.957 127 V HN 0.639 nan 8.190 nan 0.000 0.486 128 Y N 3.301 123.403 120.300 -0.330 0.000 2.468 128 Y HA 0.872 5.421 4.550 -0.001 0.000 0.342 128 Y C -0.426 175.251 175.900 -0.372 0.000 1.021 128 Y CA -1.352 56.399 58.100 -0.581 0.000 1.079 128 Y CB 1.409 39.237 38.460 -1.053 0.000 1.226 128 Y HN 0.862 nan 8.280 nan 0.000 0.460 129 H N -0.015 118.954 119.070 -0.167 0.000 3.003 129 H HA 0.476 5.031 4.556 -0.001 0.000 0.327 129 H C -1.571 173.893 175.328 0.226 0.000 1.353 129 H CA -1.554 54.537 56.048 0.070 0.000 1.142 129 H CB 0.697 30.451 29.762 -0.014 0.000 1.864 129 H HN 1.119 nan 8.280 nan 0.000 0.529 130 C N 1.675 121.302 119.300 0.545 0.000 2.605 130 C HA 0.775 5.234 4.460 -0.002 0.000 0.404 130 C C 0.730 175.917 174.990 0.330 0.000 1.284 130 C CA 0.652 59.898 59.018 0.381 0.000 2.199 130 C CB -0.947 26.959 27.740 0.275 0.000 2.647 130 C HN 0.955 nan 8.230 nan 0.000 0.604 131 A N 6.564 129.479 122.820 0.159 0.000 3.409 131 A HA 0.521 4.840 4.320 -0.002 0.000 0.282 131 A C -2.898 174.692 177.584 0.011 0.000 1.064 131 A CA -0.699 51.415 52.037 0.130 0.000 0.889 131 A CB 0.178 19.265 19.000 0.146 0.000 1.251 131 A HN 0.728 nan 8.150 nan 0.000 0.538 132 P HA 0.238 nan 4.420 nan 0.000 0.280 132 P C -0.107 177.142 177.300 -0.085 0.000 1.244 132 P CA -0.118 62.889 63.100 -0.156 0.000 0.784 132 P CB 0.699 32.172 31.700 -0.378 0.000 0.913 133 E N 2.177 122.353 120.200 -0.041 0.000 2.558 133 E HA 0.151 4.500 4.350 -0.002 0.000 0.255 133 E C 1.142 177.739 176.600 -0.005 0.000 0.968 133 E CA 1.047 57.442 56.400 -0.009 0.000 0.939 133 E CB -0.550 29.148 29.700 -0.004 0.000 0.921 133 E HN 0.794 nan 8.360 nan 0.000 0.477 134 G N 3.991 112.805 108.800 0.024 0.000 2.179 134 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 134 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 134 G C 0.498 175.449 174.900 0.086 0.000 0.977 134 G CA 0.528 45.655 45.100 0.044 0.000 0.641 134 G HN 0.550 nan 8.290 nan 0.000 0.533 135 M N 0.169 119.818 119.600 0.083 0.000 2.410 135 M HA 0.453 4.932 4.480 -0.002 0.000 0.376 135 M C 1.839 178.271 176.300 0.220 0.000 1.051 135 M CA 0.270 55.684 55.300 0.190 0.000 0.949 135 M CB 0.810 33.463 32.600 0.088 0.000 1.577 135 M HN 0.055 nan 8.290 nan 0.000 0.560 136 V N 1.333 121.331 119.914 0.141 0.000 2.233 136 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 136 V C -0.719 175.493 176.094 0.196 0.000 1.050 136 V CA 2.128 64.518 62.300 0.149 0.000 1.010 136 V CB -1.751 30.151 31.823 0.130 0.000 0.637 136 V HN 0.283 nan 8.190 nan 0.000 0.444 137 P HA -0.184 nan 4.420 nan 0.000 0.215 137 P C 1.374 178.829 177.300 0.258 0.000 1.153 137 P CA 1.563 64.753 63.100 0.150 0.000 0.853 137 P CB -0.180 31.573 31.700 0.088 0.000 0.788 138 W N 0.528 121.917 121.300 0.148 0.000 2.355 138 W HA -0.166 4.493 4.660 -0.002 0.000 0.309 138 W C 2.352 178.976 176.519 0.176 0.000 1.206 138 W CA 1.590 59.039 57.345 0.172 0.000 1.284 138 W CB -1.380 28.255 29.460 0.291 0.000 1.145 138 W HN 0.124 nan 8.180 nan 0.000 0.502 139 H N -1.217 117.870 119.070 0.029 0.000 2.387 139 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 139 H C 2.169 177.473 175.328 -0.040 0.000 1.090 139 H CA 1.990 57.955 56.048 -0.138 0.000 1.332 139 H CB -0.377 29.367 29.762 -0.029 0.000 1.386 139 H HN 0.025 nan 8.280 nan 0.000 0.516 140 V N 1.147 121.160 119.914 0.166 0.000 2.307 140 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 140 V C 2.844 179.023 176.094 0.142 0.000 1.045 140 V CA 1.601 63.969 62.300 0.114 0.000 1.024 140 V CB -0.487 31.329 31.823 -0.012 0.000 0.651 140 V HN 0.384 nan 8.190 nan 0.000 0.449 141 V N -2.295 117.716 119.914 0.162 0.000 2.809 141 V HA -0.081 4.038 4.120 -0.002 0.000 0.256 141 V C 1.986 178.201 176.094 0.202 0.000 1.080 141 V CA 1.982 64.429 62.300 0.245 0.000 1.102 141 V CB -0.547 31.477 31.823 0.334 0.000 0.705 141 V HN 0.460 nan 8.190 nan 0.000 0.475 142 S N 0.535 116.268 115.700 0.054 0.000 2.562 142 S HA 0.418 4.887 4.470 -0.002 0.000 0.221 142 S C 1.537 176.063 174.600 -0.123 0.000 0.975 142 S CA 0.941 59.090 58.200 -0.085 0.000 0.918 142 S CB 0.365 63.350 63.200 -0.359 0.000 0.772 142 S HN 1.256 nan 8.310 nan 0.000 0.531 143 G N 0.846 109.635 108.800 -0.018 0.000 2.370 143 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.174 143 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.174 143 G C 0.183 175.124 174.900 0.069 0.000 1.002 143 G CA -0.602 44.447 45.100 -0.085 0.000 0.730 143 G HN 0.387 nan 8.290 nan 0.000 0.497 144 M N 2.909 122.551 119.600 0.069 0.000 3.436 144 M HA 0.423 4.902 4.480 -0.002 0.000 0.240 144 M C 0.507 177.063 176.300 0.428 0.000 1.469 144 M CA 0.551 55.912 55.300 0.101 0.000 1.622 144 M CB -0.032 32.488 32.600 -0.134 0.000 1.098 144 M HN 0.481 nan 8.290 nan 0.000 0.568 145 S N -0.401 115.535 115.700 0.393 0.000 2.570 145 S HA 0.983 5.452 4.470 -0.002 0.000 0.270 145 S C -0.572 173.889 174.600 -0.232 0.000 1.149 145 S CA -0.460 57.780 58.200 0.068 0.000 0.837 145 S CB 2.505 65.691 63.200 -0.023 0.000 1.124 145 S HN 0.573 nan 8.310 nan 0.000 0.465 146 G N 0.149 108.363 108.800 -0.977 0.000 2.634 146 G HA2 0.654 4.613 3.960 -0.002 0.000 0.309 146 G HA3 0.654 4.613 3.960 -0.002 0.000 0.309 146 G C -1.566 172.759 174.900 -0.958 0.000 1.299 146 G CA -0.539 43.977 45.100 -0.973 0.000 0.798 146 G HN 0.903 nan 8.290 nan 0.000 0.490 147 T N 0.363 114.688 114.554 -0.382 0.000 2.841 147 T HA 0.548 4.897 4.350 -0.002 0.000 0.283 147 T C -1.127 173.705 174.700 0.221 0.000 1.000 147 T CA -0.278 61.783 62.100 -0.064 0.000 0.977 147 T CB 1.756 70.594 68.868 -0.050 0.000 0.979 147 T HN 0.610 nan 8.240 nan 0.000 0.446 148 L N 3.824 125.226 121.223 0.299 0.000 2.287 148 L HA 0.691 5.030 4.340 -0.002 0.000 0.287 148 L C -0.528 176.478 176.870 0.228 0.000 1.022 148 L CA -0.542 54.470 54.840 0.287 0.000 0.814 148 L CB 1.020 43.330 42.059 0.419 0.000 1.217 148 L HN 0.740 nan 8.230 nan 0.000 0.420 149 M N 5.940 125.606 119.600 0.111 0.000 2.088 149 M HA 0.499 4.978 4.480 -0.002 0.000 0.346 149 M C -1.480 174.877 176.300 0.095 0.000 1.111 149 M CA -0.568 54.787 55.300 0.092 0.000 1.017 149 M CB 1.075 33.672 32.600 -0.005 0.000 1.568 149 M HN 0.428 nan 8.290 nan 0.000 0.445 150 V N 7.190 127.222 119.914 0.197 0.000 2.294 150 V HA 0.335 4.454 4.120 -0.002 0.000 0.272 150 V C -0.063 176.139 176.094 0.180 0.000 1.027 150 V CA -0.599 61.792 62.300 0.152 0.000 0.823 150 V CB 0.726 32.677 31.823 0.215 0.000 1.030 150 V HN 0.824 nan 8.190 nan 0.000 0.457 151 L N 7.157 128.374 121.223 -0.011 0.000 2.371 151 L HA 0.401 4.740 4.340 -0.002 0.000 0.272 151 L C -2.091 174.810 176.870 0.051 0.000 1.124 151 L CA -1.703 53.112 54.840 -0.043 0.000 0.816 151 L CB 1.300 43.203 42.059 -0.260 0.000 1.129 151 L HN 0.366 nan 8.230 nan 0.000 0.448 152 P HA 0.049 nan 4.420 nan 0.000 0.267 152 P C 0.015 177.402 177.300 0.144 0.000 1.200 152 P CA -0.102 63.045 63.100 0.078 0.000 0.772 152 P CB 0.449 32.157 31.700 0.014 0.000 0.855 153 R N 1.809 122.388 120.500 0.132 0.000 2.152 153 R HA -0.128 4.211 4.340 -0.002 0.000 0.232 153 R C 0.334 176.663 176.300 0.047 0.000 1.117 153 R CA 1.702 57.867 56.100 0.109 0.000 0.981 153 R CB -0.601 29.715 30.300 0.027 0.000 0.870 153 R HN 0.606 nan 8.270 nan 0.000 0.451 154 D N -0.617 119.803 120.400 0.033 0.000 2.339 154 D HA 0.199 4.838 4.640 -0.002 0.000 0.217 154 D C 0.831 177.128 176.300 -0.005 0.000 1.050 154 D CA 0.489 54.491 54.000 0.003 0.000 0.856 154 D CB 0.428 41.226 40.800 -0.003 0.000 0.922 154 D HN 0.289 nan 8.370 nan 0.000 0.518 155 G N 0.255 109.059 108.800 0.005 0.000 2.796 155 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.571 155 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.571 155 G C -0.513 174.311 174.900 -0.127 0.000 1.370 155 G CA -0.844 44.226 45.100 -0.051 0.000 0.856 155 G HN 0.234 nan 8.290 nan 0.000 0.538 156 L N 0.175 121.278 121.223 -0.201 0.000 2.439 156 L HA 0.481 4.820 4.340 -0.002 0.000 0.269 156 L C 0.949 177.771 176.870 -0.080 0.000 1.179 156 L CA 0.099 54.784 54.840 -0.258 0.000 0.828 156 L CB 0.599 42.462 42.059 -0.327 0.000 1.106 156 L HN 0.550 nan 8.230 nan 0.000 0.467 157 K N 1.108 121.507 120.400 -0.003 0.000 2.426 157 K HA 0.299 4.618 4.320 -0.002 0.000 0.251 157 K C -1.130 175.430 176.600 -0.065 0.000 0.941 157 K CA -0.939 55.332 56.287 -0.027 0.000 0.808 157 K CB 2.222 34.709 32.500 -0.021 0.000 1.265 157 K HN 0.605 nan 8.250 nan 0.000 0.432 158 D N 1.198 121.415 120.400 -0.305 0.000 2.433 158 D HA 0.133 4.772 4.640 -0.002 0.000 0.255 158 D C -1.844 174.242 176.300 -0.356 0.000 1.226 158 D CA -1.740 51.868 54.000 -0.654 0.000 1.015 158 D CB 0.183 40.334 40.800 -1.080 0.000 1.091 158 D HN 0.080 nan 8.370 nan 0.000 0.527 159 P HA -0.086 nan 4.420 nan 0.000 0.221 159 P C 0.681 177.941 177.300 -0.066 0.000 1.145 159 P CA 1.381 64.410 63.100 -0.118 0.000 0.795 159 P CB 0.165 31.847 31.700 -0.030 0.000 0.775 160 Q N -2.013 117.736 119.800 -0.086 0.000 2.319 160 Q HA 0.341 4.680 4.340 -0.002 0.000 0.202 160 Q C 1.296 177.268 176.000 -0.047 0.000 0.896 160 Q CA 0.662 56.439 55.803 -0.043 0.000 0.942 160 Q CB -0.416 28.308 28.738 -0.025 0.000 1.083 160 Q HN 0.177 nan 8.270 nan 0.000 0.510 161 G N 0.332 109.090 108.800 -0.069 0.000 2.141 161 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.242 161 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.242 161 G C -0.191 174.672 174.900 -0.061 0.000 0.982 161 G CA -0.188 44.882 45.100 -0.051 0.000 0.662 161 G HN 0.220 nan 8.290 nan 0.000 0.527 162 K N 1.404 121.750 120.400 -0.090 0.000 2.270 162 K HA 0.384 4.703 4.320 -0.002 0.000 0.276 162 K C -2.266 174.278 176.600 -0.092 0.000 1.023 162 K CA -1.417 54.822 56.287 -0.080 0.000 0.955 162 K CB 1.211 33.666 32.500 -0.076 0.000 0.975 162 K HN 0.134 nan 8.250 nan 0.000 0.471 163 P HA 0.118 nan 4.420 nan 0.000 0.276 163 P C -0.927 176.348 177.300 -0.041 0.000 1.230 163 P CA -0.370 62.701 63.100 -0.049 0.000 0.776 163 P CB 0.599 32.277 31.700 -0.036 0.000 0.888 164 L N 3.571 124.778 121.223 -0.027 0.000 2.346 164 L HA 0.488 4.827 4.340 -0.002 0.000 0.276 164 L C 0.123 177.041 176.870 0.081 0.000 1.006 164 L CA -0.436 54.418 54.840 0.023 0.000 0.817 164 L CB 0.717 42.782 42.059 0.010 0.000 1.272 164 L HN 0.547 nan 8.230 nan 0.000 0.421 165 H N 2.863 121.929 119.070 -0.007 0.000 2.771 165 H HA 0.386 4.941 4.556 -0.002 0.000 0.361 165 H C -1.518 173.809 175.328 -0.000 0.000 1.108 165 H CA -0.415 55.580 56.048 -0.088 0.000 1.201 165 H CB 1.893 31.587 29.762 -0.114 0.000 1.681 165 H HN 0.571 nan 8.280 nan 0.000 0.534 166 Y N 2.030 122.054 120.300 -0.459 0.000 2.457 166 Y HA 0.354 4.903 4.550 -0.001 0.000 0.333 166 Y C 0.396 176.079 175.900 -0.362 0.000 1.119 166 Y CA -0.956 56.979 58.100 -0.276 0.000 1.143 166 Y CB 0.901 39.263 38.460 -0.164 0.000 1.230 166 Y HN 0.384 nan 8.280 nan 0.000 0.469 167 D N 0.902 121.323 120.400 0.035 0.000 2.277 167 D HA 0.034 4.673 4.640 -0.002 0.000 0.209 167 D C 0.098 176.410 176.300 0.020 0.000 0.970 167 D CA 0.794 54.802 54.000 0.014 0.000 0.874 167 D CB 0.372 41.209 40.800 0.060 0.000 0.982 167 D HN 0.737 nan 8.370 nan 0.000 0.504 168 R N -0.495 120.047 120.500 0.069 0.000 2.680 168 R HA 0.724 5.063 4.340 -0.002 0.000 0.269 168 R C -1.628 174.601 176.300 -0.119 0.000 1.026 168 R CA -0.975 55.094 56.100 -0.052 0.000 0.889 168 R CB 1.672 31.842 30.300 -0.216 0.000 1.241 168 R HN -0.149 nan 8.270 nan 0.000 0.463 169 A N 1.990 124.679 122.820 -0.217 0.000 2.350 169 A HA 0.727 5.046 4.320 -0.002 0.000 0.324 169 A C -1.673 175.693 177.584 -0.363 0.000 1.118 169 A CA -0.657 51.201 52.037 -0.300 0.000 0.783 169 A CB 0.960 19.838 19.000 -0.202 0.000 1.236 169 A HN 0.569 nan 8.150 nan 0.000 0.457 170 Y N -0.171 120.086 120.300 -0.072 0.000 2.485 170 Y HA 0.675 5.224 4.550 -0.002 0.000 0.345 170 Y C 0.638 176.489 175.900 -0.082 0.000 0.998 170 Y CA -0.547 57.517 58.100 -0.059 0.000 1.059 170 Y CB 2.540 40.959 38.460 -0.068 0.000 1.234 170 Y HN 0.590 nan 8.280 nan 0.000 0.461 171 T N 3.890 118.516 114.554 0.119 0.000 2.812 171 T HA 0.718 5.067 4.350 -0.002 0.000 0.282 171 T C -1.257 173.420 174.700 -0.038 0.000 0.990 171 T CA -0.412 61.698 62.100 0.016 0.000 0.960 171 T CB -0.049 68.823 68.868 0.007 0.000 0.948 171 T HN 0.385 nan 8.240 nan 0.000 0.438 172 I N 4.317 124.799 120.570 -0.147 0.000 2.389 172 I HA 0.555 4.724 4.170 -0.002 0.000 0.288 172 I C 0.702 176.578 176.117 -0.403 0.000 0.999 172 I CA -0.402 60.710 61.300 -0.313 0.000 1.129 172 I CB 2.003 39.683 38.000 -0.532 0.000 1.288 172 I HN 0.723 nan 8.210 nan 0.000 0.444 173 G N 4.149 112.827 108.800 -0.202 0.000 2.368 173 G HA2 0.544 4.503 3.960 -0.002 0.000 0.320 173 G HA3 0.544 4.503 3.960 -0.002 0.000 0.320 173 G C -0.952 173.868 174.900 -0.134 0.000 1.158 173 G CA -0.399 44.588 45.100 -0.188 0.000 0.912 173 G HN 0.597 nan 8.290 nan 0.000 0.456 174 E N 1.763 121.757 120.200 -0.344 0.000 2.156 174 E HA 0.520 4.869 4.350 -0.002 0.000 0.279 174 E C -1.289 175.111 176.600 -0.334 0.000 0.965 174 E CA -0.676 55.711 56.400 -0.022 0.000 0.789 174 E CB 0.895 30.710 29.700 0.192 0.000 1.098 174 E HN 0.253 nan 8.360 nan 0.000 0.397 175 F N 3.950 123.942 119.950 0.070 0.000 2.445 175 F HA 0.182 4.708 4.527 -0.002 0.000 0.348 175 F C -0.363 175.438 175.800 0.003 0.000 1.125 175 F CA -1.151 56.865 58.000 0.028 0.000 0.983 175 F CB 1.237 40.240 39.000 0.005 0.000 1.198 175 F HN 0.342 nan 8.300 nan 0.000 0.436 176 D N 4.876 125.341 120.400 0.107 0.000 2.325 176 D HA 0.291 4.930 4.640 -0.002 0.000 0.251 176 D C -0.394 175.857 176.300 -0.082 0.000 1.196 176 D CA -0.005 53.983 54.000 -0.021 0.000 0.866 176 D CB 1.273 42.080 40.800 0.011 0.000 1.101 176 D HN 0.375 nan 8.370 nan 0.000 0.476 177 L N 1.580 122.661 121.223 -0.237 0.000 2.334 177 L HA 0.380 4.719 4.340 -0.002 0.000 0.272 177 L C -0.663 175.936 176.870 -0.452 0.000 1.020 177 L CA -1.197 53.549 54.840 -0.157 0.000 0.812 177 L CB 1.185 43.210 42.059 -0.057 0.000 1.264 177 L HN 0.347 nan 8.230 nan 0.000 0.439 178 Y N 2.124 122.497 120.300 0.122 0.000 2.584 178 Y HA 0.443 4.992 4.550 -0.002 0.000 0.358 178 Y C -0.171 175.816 175.900 0.146 0.000 1.028 178 Y CA -0.386 57.791 58.100 0.128 0.000 1.148 178 Y CB 0.447 38.968 38.460 0.102 0.000 1.126 178 Y HN 0.329 nan 8.280 nan 0.000 0.658 179 I N 4.258 124.967 120.570 0.230 0.000 2.352 179 I HA 0.278 4.447 4.170 -0.002 0.000 0.290 179 I C -2.219 174.122 176.117 0.375 0.000 1.036 179 I CA -1.983 59.463 61.300 0.244 0.000 1.336 179 I CB 0.951 38.977 38.000 0.044 0.000 1.407 179 I HN 0.176 nan 8.210 nan 0.000 0.497 180 P HA 0.183 nan 4.420 nan 0.000 0.272 180 P C -0.998 176.470 177.300 0.280 0.000 1.223 180 P CA -0.366 62.909 63.100 0.291 0.000 0.784 180 P CB 0.601 32.483 31.700 0.303 0.000 0.923 181 K N 0.798 121.279 120.400 0.135 0.000 2.203 181 K HA 0.630 4.949 4.320 -0.002 0.000 0.251 181 K C 0.475 177.073 176.600 -0.002 0.000 0.944 181 K CA -0.797 55.492 56.287 0.003 0.000 0.829 181 K CB 1.705 34.129 32.500 -0.126 0.000 1.125 181 K HN 0.538 nan 8.250 nan 0.000 0.430 182 G N 1.043 109.821 108.800 -0.037 0.000 2.557 182 G HA2 0.175 4.134 3.960 -0.002 0.000 0.292 182 G HA3 0.175 4.134 3.960 -0.002 0.000 0.292 182 G C -1.544 173.333 174.900 -0.038 0.000 1.237 182 G CA -1.193 43.888 45.100 -0.032 0.000 0.978 182 G HN 0.358 nan 8.290 nan 0.000 0.498 183 P HA -0.118 nan 4.420 nan 0.000 0.218 183 P C 0.846 178.124 177.300 -0.037 0.000 1.146 183 P CA 1.471 64.554 63.100 -0.028 0.000 0.813 183 P CB 0.067 31.755 31.700 -0.020 0.000 0.778 184 D N -1.426 118.948 120.400 -0.043 0.000 2.363 184 D HA 0.069 4.708 4.640 -0.002 0.000 0.226 184 D C 1.468 177.727 176.300 -0.068 0.000 1.020 184 D CA 0.599 54.570 54.000 -0.048 0.000 0.892 184 D CB -1.073 39.702 40.800 -0.042 0.000 0.900 184 D HN 0.265 nan 8.370 nan 0.000 0.531 185 G N 0.027 108.775 108.800 -0.086 0.000 2.184 185 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.264 185 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.264 185 G C 0.135 174.913 174.900 -0.204 0.000 0.975 185 G CA 0.342 45.363 45.100 -0.130 0.000 0.642 185 G HN 0.491 nan 8.290 nan 0.000 0.536 186 K N -0.270 120.034 120.400 -0.161 0.000 2.118 186 K HA 0.498 4.817 4.320 -0.002 0.000 0.267 186 K C -0.050 176.445 176.600 -0.174 0.000 0.991 186 K CA -0.913 55.273 56.287 -0.168 0.000 0.916 186 K CB 0.857 33.318 32.500 -0.066 0.000 1.041 186 K HN 0.124 nan 8.250 nan 0.000 0.455 187 Y N 1.983 122.289 120.300 0.010 0.000 2.712 187 Y HA -0.075 4.474 4.550 -0.002 0.000 0.333 187 Y C 0.960 176.838 175.900 -0.038 0.000 1.225 187 Y CA 0.481 58.593 58.100 0.020 0.000 1.499 187 Y CB 0.242 38.739 38.460 0.063 0.000 1.288 187 Y HN 0.202 nan 8.280 nan 0.000 0.575 188 K N 2.477 122.937 120.400 0.100 0.000 2.270 188 K HA 0.098 4.417 4.320 -0.002 0.000 0.276 188 K C -0.819 175.627 176.600 -0.257 0.000 1.023 188 K CA -0.323 55.859 56.287 -0.176 0.000 0.955 188 K CB 0.659 32.948 32.500 -0.352 0.000 0.975 188 K HN 0.655 nan 8.250 nan 0.000 0.471 189 D N 1.634 121.818 120.400 -0.359 0.000 2.502 189 D HA 0.233 4.872 4.640 -0.002 0.000 0.249 189 D C -1.544 174.554 176.300 -0.338 0.000 1.092 189 D CA -0.460 53.405 54.000 -0.226 0.000 0.839 189 D CB 0.619 41.369 40.800 -0.084 0.000 1.264 189 D HN 0.227 nan 8.370 nan 0.000 0.511 190 Y N 2.031 122.359 120.300 0.048 0.000 2.377 190 Y HA 0.506 5.055 4.550 -0.002 0.000 0.339 190 Y C 1.226 177.151 175.900 0.042 0.000 1.011 190 Y CA -0.879 57.251 58.100 0.051 0.000 1.093 190 Y CB 2.197 40.700 38.460 0.070 0.000 1.201 190 Y HN 0.561 nan 8.280 nan 0.000 0.455 191 A N 1.642 124.575 122.820 0.189 0.000 1.930 191 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 191 A C 0.988 178.643 177.584 0.117 0.000 1.175 191 A CA 1.891 53.998 52.037 0.117 0.000 0.627 191 A CB -0.568 18.485 19.000 0.089 0.000 0.815 191 A HN 0.722 nan 8.150 nan 0.000 0.443 192 T N -5.295 109.347 114.554 0.146 0.000 2.883 192 T HA 0.541 4.890 4.350 -0.002 0.000 0.296 192 T C 0.786 175.557 174.700 0.119 0.000 1.117 192 T CA -0.412 61.753 62.100 0.109 0.000 1.006 192 T CB 1.096 70.016 68.868 0.086 0.000 1.191 192 T HN 0.020 nan 8.240 nan 0.000 0.508 193 L N 1.109 122.393 121.223 0.101 0.000 1.994 193 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 193 L C 3.006 180.023 176.870 0.244 0.000 1.071 193 L CA 2.215 57.139 54.840 0.140 0.000 0.745 193 L CB -0.970 41.129 42.059 0.067 0.000 0.892 193 L HN 1.011 nan 8.230 nan 0.000 0.431 194 A N -0.565 122.373 122.820 0.196 0.000 1.940 194 A HA -0.312 4.007 4.320 -0.002 0.000 0.219 194 A C 2.106 179.725 177.584 0.059 0.000 1.176 194 A CA 1.996 54.133 52.037 0.167 0.000 0.631 194 A CB -0.631 18.423 19.000 0.090 0.000 0.814 194 A HN 0.594 nan 8.150 nan 0.000 0.446 195 E N 0.342 120.567 120.200 0.040 0.000 2.160 195 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 195 E C 2.059 178.489 176.600 -0.283 0.000 0.991 195 E CA 1.577 57.976 56.400 -0.001 0.000 0.810 195 E CB -0.106 29.674 29.700 0.134 0.000 0.742 195 E HN 0.785 nan 8.360 nan 0.000 0.466 196 S N -0.786 114.630 115.700 -0.473 0.000 2.489 196 S HA -0.142 4.327 4.470 -0.002 0.000 0.228 196 S C 1.791 176.095 174.600 -0.494 0.000 0.995 196 S CA 0.396 58.013 58.200 -0.971 0.000 0.934 196 S CB -0.430 62.420 63.200 -0.583 0.000 0.771 196 S HN 0.460 nan 8.310 nan 0.000 0.522 197 Y N 3.137 123.118 120.300 -0.530 0.000 2.030 197 Y HA -0.055 4.494 4.550 -0.001 0.000 0.274 197 Y C 2.513 178.043 175.900 -0.617 0.000 1.153 197 Y CA 1.594 59.137 58.100 -0.929 0.000 1.115 197 Y CB -1.192 36.612 38.460 -1.094 0.000 0.969 197 Y HN 0.254 nan 8.280 nan 0.000 0.488 198 G N -0.319 108.165 108.800 -0.527 0.000 2.446 198 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 198 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 198 G C 1.343 176.027 174.900 -0.360 0.000 1.168 198 G CA 1.238 46.051 45.100 -0.478 0.000 0.771 198 G HN 0.451 nan 8.290 nan 0.000 0.551 199 D N 0.076 120.341 120.400 -0.225 0.000 2.144 199 D HA -0.053 4.586 4.640 -0.002 0.000 0.199 199 D C 2.762 179.001 176.300 -0.103 0.000 0.984 199 D CA 1.379 55.327 54.000 -0.087 0.000 0.834 199 D CB -0.550 40.299 40.800 0.082 0.000 0.955 199 D HN 0.234 nan 8.370 nan 0.000 0.465 200 T N 0.430 114.870 114.554 -0.190 0.000 2.746 200 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 200 T C 2.250 176.837 174.700 -0.188 0.000 1.039 200 T CA 0.674 62.707 62.100 -0.111 0.000 1.142 200 T CB -0.293 68.528 68.868 -0.078 0.000 0.866 200 T HN -0.021 nan 8.240 nan 0.000 0.444 201 V N 1.860 121.530 119.914 -0.407 0.000 2.392 201 V HA -0.248 3.871 4.120 -0.002 0.000 0.249 201 V C 2.566 178.526 176.094 -0.223 0.000 1.059 201 V CA 1.696 63.768 62.300 -0.381 0.000 1.051 201 V CB -0.774 30.698 31.823 -0.586 0.000 0.658 201 V HN 0.562 nan 8.190 nan 0.000 0.455 202 Q N -0.516 119.178 119.800 -0.177 0.000 2.124 202 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 202 Q C 2.319 178.295 176.000 -0.039 0.000 0.977 202 Q CA 1.698 57.445 55.803 -0.094 0.000 0.850 202 Q CB -0.352 28.348 28.738 -0.063 0.000 0.901 202 Q HN 0.562 nan 8.270 nan 0.000 0.429 203 V N 0.848 120.764 119.914 0.002 0.000 2.307 203 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 203 V C 2.194 178.331 176.094 0.073 0.000 1.045 203 V CA 1.703 64.063 62.300 0.100 0.000 1.024 203 V CB -0.520 31.427 31.823 0.206 0.000 0.651 203 V HN 0.382 nan 8.190 nan 0.000 0.449 204 M N -0.373 119.161 119.600 -0.109 0.000 2.106 204 M HA -0.244 4.235 4.480 -0.002 0.000 0.259 204 M C 2.359 178.512 176.300 -0.246 0.000 1.068 204 M CA 1.995 57.022 55.300 -0.456 0.000 1.100 204 M CB -0.540 31.786 32.600 -0.456 0.000 1.351 204 M HN 0.199 nan 8.290 nan 0.000 0.404 205 R N -0.317 120.103 120.500 -0.134 0.000 2.237 205 R HA -0.089 4.250 4.340 -0.002 0.000 0.219 205 R C 2.168 178.449 176.300 -0.031 0.000 1.080 205 R CA 1.681 57.732 56.100 -0.081 0.000 0.995 205 R CB -0.735 29.522 30.300 -0.071 0.000 0.875 205 R HN 0.553 nan 8.270 nan 0.000 0.462 206 T N -1.617 112.940 114.554 0.003 0.000 3.085 206 T HA 0.000 4.349 4.350 -0.002 0.000 0.263 206 T C 1.011 175.754 174.700 0.072 0.000 1.127 206 T CA 0.145 62.270 62.100 0.042 0.000 1.103 206 T CB 0.054 68.963 68.868 0.069 0.000 0.921 206 T HN 0.083 nan 8.240 nan 0.000 0.510 207 L N 0.537 121.808 121.223 0.080 0.000 4.625 207 L HA -0.133 4.206 4.340 -0.002 0.000 0.428 207 L C 0.154 177.165 176.870 0.236 0.000 1.129 207 L CA 1.109 56.028 54.840 0.132 0.000 0.978 207 L CB -2.941 39.162 42.059 0.073 0.000 2.043 207 L HN 0.484 nan 8.230 nan 0.000 0.847 208 T N 0.904 115.616 114.554 0.263 0.000 2.821 208 T HA 0.528 4.877 4.350 -0.002 0.000 0.307 208 T C -2.204 172.582 174.700 0.143 0.000 1.034 208 T CA -1.179 61.026 62.100 0.175 0.000 0.953 208 T CB 1.691 70.620 68.868 0.101 0.000 0.968 208 T HN -0.096 nan 8.240 nan 0.000 0.462 209 P HA 0.116 nan 4.420 nan 0.000 0.268 209 P C 0.870 178.053 177.300 -0.194 0.000 1.205 209 P CA -0.231 62.595 63.100 -0.456 0.000 0.771 209 P CB 0.660 32.112 31.700 -0.412 0.000 0.858 210 S N 1.372 116.981 115.700 -0.151 0.000 2.414 210 S HA -0.043 4.426 4.470 -0.002 0.000 0.227 210 S C 0.262 174.674 174.600 -0.314 0.000 1.022 210 S CA 0.829 58.988 58.200 -0.069 0.000 0.958 210 S CB -0.682 62.615 63.200 0.161 0.000 0.797 210 S HN 0.564 nan 8.310 nan 0.000 0.493 211 H N -0.732 118.234 119.070 -0.174 0.000 2.930 211 H HA 0.685 5.240 4.556 -0.001 0.000 0.371 211 H C -1.335 173.895 175.328 -0.163 0.000 1.169 211 H CA -0.754 55.200 56.048 -0.156 0.000 1.157 211 H CB 1.523 31.182 29.762 -0.173 0.000 1.789 211 H HN 0.122 nan 8.280 nan 0.000 0.547 212 I N 2.588 123.148 120.570 -0.017 0.000 2.468 212 I HA 0.406 4.575 4.170 -0.002 0.000 0.285 212 I C -0.795 175.295 176.117 -0.045 0.000 1.039 212 I CA -1.038 60.243 61.300 -0.033 0.000 1.074 212 I CB 1.569 39.528 38.000 -0.068 0.000 1.228 212 I HN 0.331 nan 8.210 nan 0.000 0.436 213 V N 2.205 122.147 119.914 0.047 0.000 2.680 213 V HA 0.601 4.720 4.120 -0.002 0.000 0.309 213 V C -0.696 175.550 176.094 0.252 0.000 1.052 213 V CA -0.700 61.620 62.300 0.033 0.000 0.908 213 V CB 2.002 33.836 31.823 0.019 0.000 1.001 213 V HN 0.339 nan 8.190 nan 0.000 0.431 214 F N 3.267 123.234 119.950 0.030 0.000 2.427 214 F HA 0.491 5.017 4.527 -0.002 0.000 0.352 214 F C 1.190 177.020 175.800 0.051 0.000 1.100 214 F CA -0.484 57.542 58.000 0.045 0.000 1.191 214 F CB 0.034 39.037 39.000 0.005 0.000 1.128 214 F HN 0.855 nan 8.300 nan 0.000 0.533 215 N N 1.633 120.511 118.700 0.296 0.000 2.721 215 N HA -0.186 4.553 4.740 -0.002 0.000 0.249 215 N C 0.958 176.461 175.510 -0.012 0.000 1.072 215 N CA 1.314 54.438 53.050 0.123 0.000 0.710 215 N CB -1.282 37.256 38.487 0.085 0.000 0.993 215 N HN 1.070 nan 8.380 nan 0.000 0.547 216 G N -1.491 107.259 108.800 -0.083 0.000 2.195 216 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.246 216 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.246 216 G C -0.115 174.707 174.900 -0.129 0.000 0.984 216 G CA 0.783 45.759 45.100 -0.208 0.000 0.633 216 G HN 0.950 nan 8.290 nan 0.000 0.525 217 K N -1.385 118.977 120.400 -0.064 0.000 2.625 217 K HA 0.613 4.932 4.320 -0.002 0.000 0.284 217 K C -0.437 176.130 176.600 -0.055 0.000 0.984 217 K CA -0.933 55.309 56.287 -0.075 0.000 0.865 217 K CB 1.290 33.740 32.500 -0.083 0.000 1.468 217 K HN 0.419 nan 8.250 nan 0.000 0.407 218 V N 1.824 121.700 119.914 -0.062 0.000 2.584 218 V HA 0.158 4.277 4.120 -0.002 0.000 0.303 218 V C 1.518 177.573 176.094 -0.065 0.000 1.035 218 V CA 1.799 64.059 62.300 -0.065 0.000 1.172 218 V CB -0.028 31.776 31.823 -0.031 0.000 0.896 218 V HN 1.099 nan 8.190 nan 0.000 0.486 219 G N 3.852 112.595 108.800 -0.094 0.000 2.155 219 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.257 219 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.257 219 G C 0.998 175.858 174.900 -0.066 0.000 0.983 219 G CA 0.542 45.584 45.100 -0.097 0.000 0.676 219 G HN 1.434 nan 8.290 nan 0.000 0.528 220 A N -0.795 122.003 122.820 -0.036 0.000 1.917 220 A HA 0.198 4.517 4.320 -0.002 0.000 0.219 220 A C 1.710 179.291 177.584 -0.006 0.000 1.182 220 A CA 1.892 53.923 52.037 -0.010 0.000 0.633 220 A CB -0.121 18.889 19.000 0.016 0.000 0.819 220 A HN 0.889 nan 8.150 nan 0.000 0.448 221 L N 1.109 122.332 121.223 0.001 0.000 3.036 221 L HA 0.248 4.587 4.340 -0.002 0.000 0.237 221 L C 0.650 177.480 176.870 -0.068 0.000 1.319 221 L CA 0.652 55.489 54.840 -0.004 0.000 1.112 221 L CB -0.867 41.236 42.059 0.074 0.000 1.480 221 L HN 0.524 nan 8.230 nan 0.000 0.506 222 T N -4.541 109.960 114.554 -0.088 0.000 2.865 222 T HA 0.813 5.162 4.350 -0.002 0.000 0.294 222 T C 0.581 175.294 174.700 0.022 0.000 1.119 222 T CA -0.143 61.895 62.100 -0.102 0.000 1.007 222 T CB 2.531 71.237 68.868 -0.269 0.000 1.225 222 T HN 0.386 nan 8.240 nan 0.000 0.515 223 G N 1.280 110.144 108.800 0.106 0.000 2.583 223 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.292 223 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.292 223 G C 1.289 176.225 174.900 0.060 0.000 1.203 223 G CA 1.104 46.254 45.100 0.084 0.000 0.987 223 G HN 1.922 nan 8.290 nan 0.000 0.554 224 A N -0.419 122.426 122.820 0.042 0.000 2.076 224 A HA -0.018 4.301 4.320 -0.002 0.000 0.220 224 A C 1.841 179.444 177.584 0.031 0.000 1.160 224 A CA 2.349 54.407 52.037 0.035 0.000 0.653 224 A CB -0.349 18.668 19.000 0.028 0.000 0.801 224 A HN 0.666 nan 8.150 nan 0.000 0.455 225 N N -0.158 118.556 118.700 0.023 0.000 2.251 225 N HA 0.299 5.038 4.740 -0.002 0.000 0.217 225 N C 0.287 175.795 175.510 -0.003 0.000 1.124 225 N CA 0.619 53.675 53.050 0.011 0.000 0.843 225 N CB 0.124 38.614 38.487 0.005 0.000 1.024 225 N HN 0.447 nan 8.380 nan 0.000 0.501 226 A N 0.804 123.635 122.820 0.019 0.000 2.466 226 A HA 0.281 4.600 4.320 -0.002 0.000 0.238 226 A C 0.660 178.212 177.584 -0.053 0.000 1.074 226 A CA -0.206 51.845 52.037 0.024 0.000 0.774 226 A CB 0.234 19.295 19.000 0.102 0.000 1.015 226 A HN 0.261 nan 8.150 nan 0.000 0.498 227 L N 1.088 122.223 121.223 -0.147 0.000 2.464 227 L HA 0.414 4.753 4.340 -0.002 0.000 0.264 227 L C 0.987 177.774 176.870 -0.138 0.000 1.199 227 L CA -0.001 54.611 54.840 -0.381 0.000 0.818 227 L CB 0.511 42.143 42.059 -0.711 0.000 1.102 227 L HN 0.913 nan 8.230 nan 0.000 0.473 228 T N -0.906 113.636 114.554 -0.021 0.000 2.906 228 T HA 0.883 5.232 4.350 -0.002 0.000 0.295 228 T C -0.580 174.172 174.700 0.087 0.000 1.061 228 T CA -0.481 61.645 62.100 0.043 0.000 1.000 228 T CB 2.395 71.306 68.868 0.072 0.000 1.103 228 T HN 0.880 nan 8.240 nan 0.000 0.486 229 A N 1.439 124.209 122.820 -0.085 0.000 2.524 229 A HA 0.926 5.245 4.320 -0.002 0.000 0.303 229 A C -1.534 175.958 177.584 -0.153 0.000 1.195 229 A CA -1.139 50.821 52.037 -0.127 0.000 0.651 229 A CB 1.308 20.119 19.000 -0.315 0.000 1.323 229 A HN 1.263 nan 8.150 nan 0.000 0.479 230 K N -0.330 120.015 120.400 -0.093 0.000 2.512 230 K HA 0.720 5.039 4.320 -0.002 0.000 0.263 230 K C -1.100 175.526 176.600 0.044 0.000 0.966 230 K CA -0.839 55.431 56.287 -0.029 0.000 0.851 230 K CB 1.664 34.175 32.500 0.018 0.000 1.395 230 K HN 0.438 nan 8.250 nan 0.000 0.440 231 V N 1.616 121.577 119.914 0.079 0.000 2.644 231 V HA 0.131 4.250 4.120 -0.002 0.000 0.305 231 V C 1.455 177.600 176.094 0.086 0.000 1.053 231 V CA 2.014 64.385 62.300 0.118 0.000 1.186 231 V CB 0.015 31.895 31.823 0.094 0.000 0.895 231 V HN 1.148 nan 8.190 nan 0.000 0.490 232 G N 3.440 112.286 108.800 0.078 0.000 2.241 232 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.244 232 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.244 232 G C 0.222 175.155 174.900 0.054 0.000 0.998 232 G CA 0.281 45.406 45.100 0.041 0.000 0.621 232 G HN 0.755 nan 8.290 nan 0.000 0.519 233 E N 1.237 121.499 120.200 0.103 0.000 2.313 233 E HA 0.522 4.871 4.350 -0.002 0.000 0.276 233 E C -0.338 176.345 176.600 0.138 0.000 1.031 233 E CA -0.049 56.423 56.400 0.120 0.000 0.857 233 E CB 0.512 30.291 29.700 0.131 0.000 1.040 233 E HN 0.126 nan 8.360 nan 0.000 0.408 234 T N 3.345 117.962 114.554 0.106 0.000 2.767 234 T HA 0.357 4.706 4.350 -0.002 0.000 0.284 234 T C -0.646 174.138 174.700 0.140 0.000 0.973 234 T CA -0.597 61.557 62.100 0.091 0.000 0.996 234 T CB 1.082 70.010 68.868 0.099 0.000 0.927 234 T HN 0.192 nan 8.240 nan 0.000 0.456 235 V N 4.194 124.195 119.914 0.145 0.000 2.555 235 V HA 0.497 4.616 4.120 -0.002 0.000 0.302 235 V C -0.371 175.753 176.094 0.049 0.000 1.038 235 V CA -1.006 61.374 62.300 0.133 0.000 0.887 235 V CB 1.926 33.920 31.823 0.285 0.000 0.991 235 V HN 0.696 nan 8.190 nan 0.000 0.434 236 L N 5.724 126.873 121.223 -0.124 0.000 2.264 236 L HA 0.551 4.890 4.340 -0.002 0.000 0.289 236 L C -0.691 176.114 176.870 -0.108 0.000 1.044 236 L CA 0.222 54.922 54.840 -0.233 0.000 0.807 236 L CB 0.825 42.412 42.059 -0.787 0.000 1.192 236 L HN 0.547 nan 8.230 nan 0.000 0.425 237 L N 7.108 128.329 121.223 -0.003 0.000 2.277 237 L HA 0.458 4.797 4.340 -0.002 0.000 0.284 237 L C -0.435 176.493 176.870 0.096 0.000 1.028 237 L CA -0.334 54.524 54.840 0.030 0.000 0.835 237 L CB 0.973 43.027 42.059 -0.008 0.000 1.215 237 L HN 0.556 nan 8.230 nan 0.000 0.425 238 I N 2.531 123.129 120.570 0.046 0.000 2.371 238 I HA 0.191 4.360 4.170 -0.002 0.000 0.290 238 I C -0.203 175.969 176.117 0.091 0.000 1.028 238 I CA -0.170 61.167 61.300 0.062 0.000 1.345 238 I CB 0.796 38.790 38.000 -0.010 0.000 1.407 238 I HN 0.542 nan 8.210 nan 0.000 0.501 239 H N 4.702 123.806 119.070 0.056 0.000 2.727 239 H HA 0.456 5.011 4.556 -0.001 0.000 0.330 239 H C -0.690 174.605 175.328 -0.056 0.000 0.986 239 H CA -0.490 55.569 56.048 0.019 0.000 1.251 239 H CB 1.171 31.007 29.762 0.123 0.000 1.493 239 H HN 0.642 nan 8.280 nan 0.000 0.515 240 S N 4.649 120.295 115.700 -0.089 0.000 2.503 240 S HA 0.433 4.902 4.470 -0.002 0.000 0.301 240 S C -0.755 173.745 174.600 -0.166 0.000 1.087 240 S CA -0.985 57.147 58.200 -0.113 0.000 1.042 240 S CB 2.256 65.339 63.200 -0.196 0.000 1.043 240 S HN 0.637 nan 8.310 nan 0.000 0.489 241 Q N 1.028 120.738 119.800 -0.150 0.000 2.350 241 Q HA 0.488 4.827 4.340 -0.002 0.000 0.255 241 Q C 0.027 175.912 176.000 -0.191 0.000 0.951 241 Q CA -0.415 55.266 55.803 -0.203 0.000 0.751 241 Q CB 1.655 30.325 28.738 -0.114 0.000 1.296 241 Q HN 0.960 nan 8.270 nan 0.000 0.453 242 A N 3.148 125.815 122.820 -0.255 0.000 2.169 242 A HA -0.015 4.304 4.320 -0.002 0.000 0.212 242 A C 1.180 178.671 177.584 -0.156 0.000 1.153 242 A CA 1.374 53.287 52.037 -0.207 0.000 0.756 242 A CB 0.165 19.012 19.000 -0.256 0.000 0.813 242 A HN 0.620 nan 8.150 nan 0.000 0.471 243 N N -1.719 116.914 118.700 -0.112 0.000 2.218 243 N HA 0.145 4.884 4.740 -0.002 0.000 0.224 243 N C 0.123 175.626 175.510 -0.011 0.000 1.248 243 N CA 0.027 53.048 53.050 -0.049 0.000 0.875 243 N CB 0.552 39.041 38.487 0.003 0.000 1.165 243 N HN 0.337 nan 8.380 nan 0.000 0.485 244 R N 0.148 120.631 120.500 -0.028 0.000 2.668 244 R HA 0.254 4.593 4.340 -0.002 0.000 0.272 244 R C -1.544 174.717 176.300 -0.065 0.000 1.019 244 R CA -0.629 55.468 56.100 -0.005 0.000 0.894 244 R CB 0.952 31.281 30.300 0.048 0.000 1.228 244 R HN 0.006 nan 8.270 nan 0.000 0.460 245 D N 1.177 121.536 120.400 -0.068 0.000 2.382 245 D HA 0.147 4.786 4.640 -0.002 0.000 0.240 245 D C -0.174 176.020 176.300 -0.177 0.000 1.146 245 D CA 0.691 54.563 54.000 -0.213 0.000 0.897 245 D CB 1.592 42.346 40.800 -0.077 0.000 1.197 245 D HN 0.433 nan 8.370 nan 0.000 0.432 246 T N -0.550 113.809 114.554 -0.326 0.000 2.816 246 T HA 0.551 4.900 4.350 -0.002 0.000 0.299 246 T C -1.473 173.084 174.700 -0.237 0.000 1.230 246 T CA -0.989 60.992 62.100 -0.199 0.000 1.007 246 T CB 1.104 69.885 68.868 -0.145 0.000 1.289 246 T HN 0.508 nan 8.240 nan 0.000 0.508 247 R N 1.920 122.321 120.500 -0.165 0.000 2.629 247 R HA 0.414 4.753 4.340 -0.002 0.000 0.275 247 R C -3.196 172.881 176.300 -0.372 0.000 1.719 247 R CA -1.784 54.236 56.100 -0.133 0.000 1.472 247 R CB 0.727 31.070 30.300 0.071 0.000 1.237 247 R HN 0.308 nan 8.270 nan 0.000 0.589 248 P HA 0.044 nan 4.420 nan 0.000 0.269 248 P C -1.067 175.541 177.300 -1.155 0.000 1.209 248 P CA 0.137 62.615 63.100 -1.037 0.000 0.776 248 P CB 0.484 31.429 31.700 -1.258 0.000 0.876 249 H N 1.481 120.035 119.070 -0.860 0.000 3.029 249 H HA 0.561 5.116 4.556 -0.001 0.000 0.358 249 H C -1.909 173.322 175.328 -0.162 0.000 1.129 249 H CA -0.892 54.850 56.048 -0.510 0.000 1.230 249 H CB 0.826 30.502 29.762 -0.144 0.000 1.827 249 H HN 0.176 nan 8.280 nan 0.000 0.530 250 L N 6.375 127.295 121.223 -0.505 0.000 2.277 250 L HA 0.433 4.772 4.340 -0.002 0.000 0.284 250 L C -0.962 175.699 176.870 -0.348 0.000 1.028 250 L CA -0.309 54.446 54.840 -0.142 0.000 0.835 250 L CB 0.221 42.259 42.059 -0.035 0.000 1.215 250 L HN 0.652 nan 8.230 nan 0.000 0.425 251 I N 6.502 127.103 120.570 0.052 0.000 2.581 251 I HA 0.226 4.395 4.170 -0.002 0.000 0.285 251 I C 1.431 177.639 176.117 0.153 0.000 1.129 251 I CA 0.905 62.324 61.300 0.197 0.000 1.397 251 I CB 0.032 38.202 38.000 0.283 0.000 1.399 251 I HN 0.933 nan 8.210 nan 0.000 0.537 252 G N 4.139 112.985 108.800 0.076 0.000 2.175 252 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.244 252 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.244 252 G C 0.296 175.300 174.900 0.173 0.000 0.982 252 G CA -0.147 44.997 45.100 0.074 0.000 0.641 252 G HN 0.997 nan 8.290 nan 0.000 0.527 253 G N -1.503 107.268 108.800 -0.049 0.000 3.222 253 G HA2 0.786 4.745 3.960 -0.002 0.000 0.263 253 G HA3 0.786 4.745 3.960 -0.002 0.000 0.263 253 G C -0.957 173.414 174.900 -0.882 0.000 1.312 253 G CA -0.271 44.592 45.100 -0.395 0.000 0.934 253 G HN 0.611 nan 8.290 nan 0.000 0.577 254 H N -2.518 116.120 119.070 -0.720 0.000 2.960 254 H HA 0.545 5.100 4.556 -0.002 0.000 0.323 254 H C 0.033 175.191 175.328 -0.283 0.000 1.326 254 H CA -0.148 55.734 56.048 -0.275 0.000 1.124 254 H CB 1.732 31.440 29.762 -0.089 0.000 1.853 254 H HN 0.790 nan 8.280 nan 0.000 0.536 255 G N 0.345 109.144 108.800 -0.001 0.000 2.393 255 G HA2 0.113 4.072 3.960 -0.002 0.000 0.311 255 G HA3 0.113 4.072 3.960 -0.002 0.000 0.311 255 G C -0.129 174.627 174.900 -0.241 0.000 1.067 255 G CA -0.338 44.526 45.100 -0.393 0.000 1.000 255 G HN 0.587 nan 8.290 nan 0.000 0.422 256 D N 2.051 122.379 120.400 -0.120 0.000 2.097 256 D HA -0.057 4.582 4.640 -0.002 0.000 0.195 256 D C -0.027 175.846 176.300 -0.712 0.000 0.989 256 D CA 1.266 55.072 54.000 -0.324 0.000 0.827 256 D CB 0.210 40.906 40.800 -0.173 0.000 0.966 256 D HN 0.583 nan 8.370 nan 0.000 0.456 257 W N -0.435 120.731 121.300 -0.223 0.000 2.968 257 W HA 0.478 5.137 4.660 -0.002 0.000 0.337 257 W C -1.269 174.938 176.519 -0.520 0.000 1.060 257 W CA -0.723 56.384 57.345 -0.398 0.000 1.240 257 W CB 1.687 30.921 29.460 -0.377 0.000 1.370 257 W HN -0.462 nan 8.180 nan 0.000 0.459 258 V N 2.859 122.537 119.914 -0.394 0.000 2.638 258 V HA 0.399 4.518 4.120 -0.002 0.000 0.306 258 V C -0.843 175.045 176.094 -0.343 0.000 1.052 258 V CA -0.919 61.147 62.300 -0.391 0.000 0.885 258 V CB 1.898 33.370 31.823 -0.584 0.000 0.999 258 V HN 0.533 nan 8.190 nan 0.000 0.424 259 W N 4.230 125.525 121.300 -0.010 0.000 2.296 259 W HA 0.304 4.963 4.660 -0.002 0.000 0.333 259 W C 1.220 177.727 176.519 -0.020 0.000 0.931 259 W CA -0.371 56.984 57.345 0.017 0.000 1.538 259 W CB 1.028 30.521 29.460 0.055 0.000 1.417 259 W HN 0.969 nan 8.180 nan 0.000 0.380 260 E N -0.095 120.195 120.200 0.149 0.000 2.152 260 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 260 E C 1.603 178.283 176.600 0.132 0.000 0.983 260 E CA 1.819 58.327 56.400 0.180 0.000 0.818 260 E CB -0.208 29.642 29.700 0.250 0.000 0.758 260 E HN 0.188 nan 8.360 nan 0.000 0.467 261 T N -2.948 111.668 114.554 0.103 0.000 3.113 261 T HA 0.269 4.618 4.350 -0.002 0.000 0.256 261 T C 1.546 176.206 174.700 -0.066 0.000 1.131 261 T CA 0.288 62.407 62.100 0.032 0.000 1.074 261 T CB 0.213 69.106 68.868 0.041 0.000 0.944 261 T HN 0.479 nan 8.240 nan 0.000 0.516 262 G N 1.544 110.313 108.800 -0.052 0.000 2.137 262 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.237 262 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.237 262 G C -0.220 174.298 174.900 -0.637 0.000 1.002 262 G CA -0.210 44.722 45.100 -0.281 0.000 0.702 262 G HN 0.547 nan 8.290 nan 0.000 0.515 263 K N -0.036 120.123 120.400 -0.401 0.000 2.483 263 K HA 0.542 4.861 4.320 -0.002 0.000 0.256 263 K C 0.335 176.797 176.600 -0.230 0.000 0.961 263 K CA -1.162 54.858 56.287 -0.445 0.000 0.873 263 K CB 0.882 33.252 32.500 -0.217 0.000 1.107 263 K HN -0.018 nan 8.250 nan 0.000 0.432 264 F N 0.845 120.643 119.950 -0.254 0.000 2.502 264 F HA -0.019 4.507 4.527 -0.002 0.000 0.298 264 F C 1.967 177.742 175.800 -0.043 0.000 1.111 264 F CA 0.371 58.131 58.000 -0.401 0.000 1.445 264 F CB -0.527 38.171 39.000 -0.503 0.000 1.081 264 F HN 0.636 nan 8.300 nan 0.000 0.558 265 A N -0.689 122.231 122.820 0.167 0.000 2.168 265 A HA -0.033 4.286 4.320 -0.002 0.000 0.215 265 A C 1.058 178.747 177.584 0.175 0.000 1.152 265 A CA 0.339 52.468 52.037 0.152 0.000 0.716 265 A CB -0.628 18.435 19.000 0.105 0.000 0.794 265 A HN 0.163 nan 8.150 nan 0.000 0.465 266 N N 1.229 120.067 118.700 0.230 0.000 2.498 266 N HA 0.319 5.058 4.740 -0.002 0.000 0.287 266 N C -2.958 172.730 175.510 0.297 0.000 1.097 266 N CA -1.386 51.799 53.050 0.224 0.000 0.973 266 N CB 0.658 39.264 38.487 0.200 0.000 1.153 266 N HN 0.124 nan 8.380 nan 0.000 0.472 267 P HA 0.174 nan 4.420 nan 0.000 0.271 267 P C -2.489 174.761 177.300 -0.083 0.000 1.216 267 P CA -0.838 62.306 63.100 0.072 0.000 0.776 267 P CB -0.041 31.675 31.700 0.027 0.000 0.881 268 P HA 0.201 nan 4.420 nan 0.000 0.276 268 P C -0.418 176.785 177.300 -0.160 0.000 1.252 268 P CA -0.233 62.446 63.100 -0.701 0.000 0.802 268 P CB 0.956 31.796 31.700 -1.434 0.000 1.035 269 Q N 0.409 120.116 119.800 -0.155 0.000 2.227 269 Q HA 0.367 4.706 4.340 -0.002 0.000 0.245 269 Q C 0.362 176.272 176.000 -0.151 0.000 0.926 269 Q CA -0.607 55.157 55.803 -0.065 0.000 0.895 269 Q CB 1.453 30.147 28.738 -0.072 0.000 1.230 269 Q HN 0.465 nan 8.270 nan 0.000 0.450 270 R N 0.173 120.499 120.500 -0.290 0.000 2.832 270 R HA 0.411 4.750 4.340 -0.002 0.000 0.271 270 R C -0.800 175.265 176.300 -0.392 0.000 0.996 270 R CA -0.656 55.061 56.100 -0.639 0.000 0.977 270 R CB 1.046 30.635 30.300 -1.184 0.000 1.168 270 R HN 0.523 nan 8.270 nan 0.000 0.482 271 D N -0.282 119.878 120.400 -0.400 0.000 3.041 271 D HA -0.130 4.509 4.640 -0.002 0.000 0.220 271 D C -0.584 175.677 176.300 -0.065 0.000 1.157 271 D CA 0.700 54.546 54.000 -0.257 0.000 0.876 271 D CB -0.819 39.825 40.800 -0.259 0.000 1.107 271 D HN 0.262 nan 8.370 nan 0.000 0.422 272 L N 1.369 122.577 121.223 -0.025 0.000 2.456 272 L HA 0.059 4.398 4.340 -0.002 0.000 0.272 272 L C 2.190 179.246 176.870 0.311 0.000 1.189 272 L CA 0.716 55.638 54.840 0.136 0.000 0.846 272 L CB 0.512 42.663 42.059 0.153 0.000 1.111 272 L HN 0.132 nan 8.230 nan 0.000 0.475 273 E N 0.607 120.984 120.200 0.295 0.000 2.075 273 E HA 0.027 4.376 4.350 -0.002 0.000 0.190 273 E C -0.271 176.546 176.600 0.360 0.000 0.969 273 E CA 0.481 57.058 56.400 0.294 0.000 0.815 273 E CB 0.138 29.965 29.700 0.211 0.000 0.776 273 E HN 0.549 nan 8.360 nan 0.000 0.457 274 T N 0.770 115.500 114.554 0.293 0.000 2.916 274 T HA 0.439 4.788 4.350 -0.002 0.000 0.298 274 T C -1.455 173.423 174.700 0.297 0.000 1.031 274 T CA -0.885 61.301 62.100 0.143 0.000 0.993 274 T CB 1.126 69.977 68.868 -0.028 0.000 1.045 274 T HN 0.382 nan 8.240 nan 0.000 0.454 275 W N 1.520 122.870 121.300 0.083 0.000 3.075 275 W HA 0.883 5.542 4.660 -0.002 0.000 0.334 275 W C -1.512 175.107 176.519 0.168 0.000 1.288 275 W CA -1.399 56.007 57.345 0.101 0.000 1.095 275 W CB 0.697 30.204 29.460 0.077 0.000 1.564 275 W HN 0.487 nan 8.180 nan 0.000 0.629 276 F N 2.535 122.610 119.950 0.208 0.000 2.562 276 F HA 0.506 5.032 4.527 -0.001 0.000 0.319 276 F C -1.118 174.730 175.800 0.080 0.000 1.154 276 F CA -1.873 56.163 58.000 0.060 0.000 0.931 276 F CB 0.924 39.955 39.000 0.051 0.000 1.198 276 F HN 0.138 nan 8.300 nan 0.000 0.444 277 I N 6.230 126.520 120.570 -0.468 0.000 2.328 277 I HA 0.353 4.522 4.170 -0.002 0.000 0.287 277 I C 0.181 175.893 176.117 -0.674 0.000 1.012 277 I CA -0.617 60.457 61.300 -0.376 0.000 1.195 277 I CB 1.169 39.039 38.000 -0.217 0.000 1.350 277 I HN 0.538 nan 8.210 nan 0.000 0.464 278 R N 3.400 123.617 120.500 -0.473 0.000 2.537 278 R HA 0.270 4.609 4.340 -0.002 0.000 0.280 278 R C 0.874 177.053 176.300 -0.201 0.000 1.058 278 R CA -0.124 55.772 56.100 -0.340 0.000 1.057 278 R CB 0.313 30.567 30.300 -0.078 0.000 0.973 278 R HN 0.819 nan 8.270 nan 0.000 0.438 279 G N 0.788 109.496 108.800 -0.154 0.000 2.225 279 G HA2 0.298 4.257 3.960 -0.002 0.000 0.245 279 G HA3 0.298 4.257 3.960 -0.002 0.000 0.245 279 G C 0.837 175.719 174.900 -0.029 0.000 1.249 279 G CA 0.259 45.310 45.100 -0.082 0.000 0.919 279 G HN 0.832 nan 8.290 nan 0.000 0.486 280 G N 0.376 109.166 108.800 -0.015 0.000 2.140 280 G HA2 0.132 4.091 3.960 -0.002 0.000 0.211 280 G HA3 0.132 4.091 3.960 -0.002 0.000 0.211 280 G C 0.328 175.323 174.900 0.160 0.000 1.013 280 G CA 0.689 45.850 45.100 0.103 0.000 0.705 280 G HN 2.187 nan 8.290 nan 0.000 0.508 281 S N -1.643 114.077 115.700 0.033 0.000 2.625 281 S HA 0.972 5.441 4.470 -0.002 0.000 0.271 281 S C -0.445 174.131 174.600 -0.041 0.000 1.161 281 S CA 0.207 58.423 58.200 0.027 0.000 0.820 281 S CB 2.125 65.322 63.200 -0.004 0.000 1.137 281 S HN 2.007 nan 8.310 nan 0.000 0.470 282 A N 0.130 122.913 122.820 -0.062 0.000 2.371 282 A HA 0.955 5.274 4.320 -0.002 0.000 0.311 282 A C 0.161 177.699 177.584 -0.076 0.000 1.068 282 A CA -0.366 51.633 52.037 -0.064 0.000 0.744 282 A CB 1.202 20.151 19.000 -0.085 0.000 1.239 282 A HN 1.640 nan 8.150 nan 0.000 0.435 283 G N -0.509 108.303 108.800 0.020 0.000 2.816 283 G HA2 0.871 4.830 3.960 -0.002 0.000 0.288 283 G HA3 0.871 4.830 3.960 -0.002 0.000 0.288 283 G C -0.719 174.262 174.900 0.135 0.000 1.334 283 G CA -0.184 44.954 45.100 0.064 0.000 0.978 283 G HN 1.847 nan 8.290 nan 0.000 0.493 284 A N -1.280 121.657 122.820 0.195 0.000 2.488 284 A HA 0.906 5.225 4.320 -0.002 0.000 0.298 284 A C -0.550 177.183 177.584 0.247 0.000 1.044 284 A CA 0.025 52.205 52.037 0.237 0.000 0.693 284 A CB 1.566 20.727 19.000 0.267 0.000 1.272 284 A HN 2.142 nan 8.150 nan 0.000 0.402 285 A N 1.593 124.489 122.820 0.128 0.000 2.371 285 A HA 0.739 5.058 4.320 -0.002 0.000 0.311 285 A C -1.381 176.238 177.584 0.058 0.000 1.068 285 A CA -0.449 51.546 52.037 -0.071 0.000 0.744 285 A CB 0.938 19.645 19.000 -0.489 0.000 1.239 285 A HN 0.829 nan 8.150 nan 0.000 0.435 286 L N 1.947 123.234 121.223 0.107 0.000 2.309 286 L HA 0.587 4.926 4.340 -0.002 0.000 0.282 286 L C -0.844 176.096 176.870 0.117 0.000 1.036 286 L CA -0.271 54.658 54.840 0.148 0.000 0.806 286 L CB 0.951 43.179 42.059 0.282 0.000 1.220 286 L HN 0.703 nan 8.230 nan 0.000 0.429 287 Y N 1.179 121.425 120.300 -0.090 0.000 2.470 287 Y HA 0.486 5.035 4.550 -0.001 0.000 0.341 287 Y C -0.495 175.258 175.900 -0.244 0.000 1.021 287 Y CA -0.845 57.122 58.100 -0.220 0.000 1.025 287 Y CB 1.981 40.214 38.460 -0.378 0.000 1.266 287 Y HN 0.580 nan 8.280 nan 0.000 0.448 288 T N 7.241 121.309 114.554 -0.810 0.000 2.743 288 T HA 0.373 4.722 4.350 -0.002 0.000 0.292 288 T C -0.634 173.428 174.700 -1.064 0.000 0.972 288 T CA -0.262 61.456 62.100 -0.638 0.000 0.967 288 T CB -0.359 68.328 68.868 -0.302 0.000 0.926 288 T HN 0.347 nan 8.240 nan 0.000 0.459 289 F N 2.514 122.153 119.950 -0.519 0.000 2.572 289 F HA 0.191 4.717 4.527 -0.002 0.000 0.370 289 F C 1.662 177.356 175.800 -0.176 0.000 1.103 289 F CA 0.174 57.987 58.000 -0.311 0.000 1.286 289 F CB 0.711 39.651 39.000 -0.100 0.000 1.105 289 F HN 0.501 nan 8.300 nan 0.000 0.583 290 K N 0.762 121.217 120.400 0.092 0.000 2.450 290 K HA 0.163 4.482 4.320 -0.002 0.000 0.206 290 K C -0.185 176.453 176.600 0.064 0.000 1.148 290 K CA 0.042 56.354 56.287 0.042 0.000 1.014 290 K CB 0.682 33.176 32.500 -0.011 0.000 0.966 290 K HN 0.491 nan 8.250 nan 0.000 0.566 291 Q N 0.852 120.785 119.800 0.223 0.000 2.372 291 Q HA 0.358 4.697 4.340 -0.002 0.000 0.273 291 Q C -2.746 173.484 176.000 0.383 0.000 1.078 291 Q CA -2.096 53.800 55.803 0.155 0.000 0.806 291 Q CB 2.425 31.181 28.738 0.029 0.000 1.332 291 Q HN -0.037 nan 8.270 nan 0.000 0.435 292 P HA 0.548 nan 4.420 nan 0.000 0.276 292 P C -0.045 177.480 177.300 0.375 0.000 1.261 292 P CA 0.235 63.536 63.100 0.335 0.000 0.800 292 P CB 1.132 32.995 31.700 0.272 0.000 1.066 293 G N -1.350 107.615 108.800 0.276 0.000 2.343 293 G HA2 0.063 4.022 3.960 -0.002 0.000 0.465 293 G HA3 0.063 4.022 3.960 -0.002 0.000 0.465 293 G C -1.624 173.372 174.900 0.159 0.000 1.282 293 G CA -0.673 44.522 45.100 0.158 0.000 0.996 293 G HN 0.396 nan 8.290 nan 0.000 0.521 294 V N 1.257 121.200 119.914 0.049 0.000 2.364 294 V HA 0.527 4.646 4.120 -0.002 0.000 0.272 294 V C -0.366 175.750 176.094 0.036 0.000 1.036 294 V CA -0.484 61.858 62.300 0.070 0.000 0.880 294 V CB 0.371 32.173 31.823 -0.034 0.000 0.991 294 V HN 0.549 nan 8.190 nan 0.000 0.460 295 Y N 2.546 122.905 120.300 0.099 0.000 2.335 295 Y HA 0.670 5.219 4.550 -0.002 0.000 0.323 295 Y C 0.623 176.630 175.900 0.179 0.000 1.224 295 Y CA -0.563 57.637 58.100 0.167 0.000 1.241 295 Y CB 1.310 39.933 38.460 0.272 0.000 1.235 295 Y HN 0.672 nan 8.280 nan 0.000 0.492 296 A N 2.304 125.334 122.820 0.350 0.000 2.305 296 A HA 0.537 4.856 4.320 -0.002 0.000 0.322 296 A C -1.947 175.883 177.584 0.411 0.000 1.187 296 A CA -0.521 51.750 52.037 0.391 0.000 0.825 296 A CB 0.231 19.420 19.000 0.314 0.000 1.164 296 A HN 0.668 nan 8.150 nan 0.000 0.498 297 Y N 3.615 124.077 120.300 0.270 0.000 2.328 297 Y HA 0.589 5.138 4.550 -0.001 0.000 0.336 297 Y C -0.985 175.094 175.900 0.300 0.000 0.960 297 Y CA -1.311 56.930 58.100 0.235 0.000 1.134 297 Y CB 1.171 39.767 38.460 0.226 0.000 1.166 297 Y HN 0.790 nan 8.280 nan 0.000 0.464 298 L N 2.853 123.939 121.223 -0.229 0.000 2.600 298 L HA 0.586 4.925 4.340 -0.002 0.000 0.257 298 L C -1.291 175.445 176.870 -0.224 0.000 1.048 298 L CA -1.267 53.467 54.840 -0.176 0.000 0.869 298 L CB 1.143 43.026 42.059 -0.293 0.000 1.482 298 L HN 0.539 nan 8.230 nan 0.000 0.408 299 N N 0.288 118.892 118.700 -0.161 0.000 2.430 299 N HA 0.093 4.832 4.740 -0.002 0.000 0.265 299 N C 0.002 175.414 175.510 -0.163 0.000 1.100 299 N CA 0.157 53.117 53.050 -0.149 0.000 0.961 299 N CB 0.251 38.681 38.487 -0.095 0.000 1.075 299 N HN 0.799 nan 8.380 nan 0.000 0.478 300 H N 3.082 122.044 119.070 -0.179 0.000 2.592 300 H HA 0.071 4.626 4.556 -0.002 0.000 0.291 300 H C -0.346 174.920 175.328 -0.103 0.000 1.052 300 H CA -0.043 55.910 56.048 -0.159 0.000 1.175 300 H CB -0.075 29.556 29.762 -0.217 0.000 1.378 300 H HN 0.520 nan 8.280 nan 0.000 0.576 301 N N 1.512 120.214 118.700 0.005 0.000 2.402 301 N HA -0.016 4.723 4.740 -0.002 0.000 0.252 301 N C 1.081 176.547 175.510 -0.073 0.000 1.118 301 N CA -0.138 52.910 53.050 -0.003 0.000 0.945 301 N CB 0.431 38.918 38.487 0.001 0.000 1.147 301 N HN 0.347 nan 8.380 nan 0.000 0.495 302 L N 3.825 125.010 121.223 -0.064 0.000 2.275 302 L HA -0.079 4.260 4.340 -0.002 0.000 0.215 302 L C 1.933 178.834 176.870 0.052 0.000 1.119 302 L CA 0.699 55.519 54.840 -0.034 0.000 0.790 302 L CB -0.100 41.973 42.059 0.023 0.000 0.919 302 L HN 0.578 nan 8.230 nan 0.000 0.443 303 I N -0.233 120.344 120.570 0.012 0.000 2.163 303 I HA -0.249 3.920 4.170 -0.002 0.000 0.240 303 I C 2.410 178.504 176.117 -0.039 0.000 1.081 303 I CA 1.306 62.610 61.300 0.006 0.000 1.353 303 I CB -0.305 37.692 38.000 -0.004 0.000 1.054 303 I HN 0.242 nan 8.210 nan 0.000 0.407 304 E N 1.077 121.235 120.200 -0.069 0.000 2.118 304 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 304 E C 2.297 178.778 176.600 -0.197 0.000 0.992 304 E CA 1.407 57.741 56.400 -0.110 0.000 0.804 304 E CB -0.197 29.449 29.700 -0.089 0.000 0.741 304 E HN 0.544 nan 8.360 nan 0.000 0.458 305 A N 0.683 123.339 122.820 -0.273 0.000 1.832 305 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 305 A C 1.819 179.098 177.584 -0.509 0.000 1.200 305 A CA 1.205 52.931 52.037 -0.518 0.000 0.610 305 A CB -0.602 17.942 19.000 -0.760 0.000 0.842 305 A HN 0.166 nan 8.150 nan 0.000 0.444 306 F N -0.412 119.454 119.950 -0.140 0.000 2.387 306 F HA 0.111 4.637 4.527 -0.002 0.000 0.294 306 F C 2.461 178.207 175.800 -0.090 0.000 1.093 306 F CA 0.915 58.851 58.000 -0.106 0.000 1.420 306 F CB 0.060 39.007 39.000 -0.090 0.000 1.086 306 F HN 0.144 nan 8.300 nan 0.000 0.531 307 E N -0.281 119.961 120.200 0.071 0.000 2.102 307 E HA 0.021 4.370 4.350 -0.002 0.000 0.190 307 E C 1.979 178.551 176.600 -0.047 0.000 0.971 307 E CA 0.814 57.221 56.400 0.012 0.000 0.821 307 E CB -0.129 29.570 29.700 -0.001 0.000 0.777 307 E HN 0.238 nan 8.360 nan 0.000 0.460 308 L N -1.120 120.052 121.223 -0.086 0.000 2.513 308 L HA 0.266 4.605 4.340 -0.002 0.000 0.222 308 L C 1.476 178.277 176.870 -0.115 0.000 1.096 308 L CA 1.088 55.859 54.840 -0.115 0.000 0.857 308 L CB 0.237 42.226 42.059 -0.117 0.000 1.026 308 L HN 0.286 nan 8.230 nan 0.000 0.469 309 G N -1.245 107.452 108.800 -0.171 0.000 2.205 309 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.180 309 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.180 309 G C 0.589 175.236 174.900 -0.422 0.000 1.004 309 G CA -0.095 44.875 45.100 -0.217 0.000 0.670 309 G HN 0.444 nan 8.290 nan 0.000 0.496 310 A N 0.240 122.743 122.820 -0.528 0.000 3.091 310 A HA 0.884 5.203 4.320 -0.002 0.000 0.264 310 A C 0.666 177.477 177.584 -1.289 0.000 1.673 310 A CA 1.167 52.638 52.037 -0.944 0.000 1.362 310 A CB -0.682 18.017 19.000 -0.501 0.000 1.137 310 A HN 2.086 nan 8.150 nan 0.000 0.617 311 A N 0.106 122.157 122.820 -1.282 0.000 2.566 311 A HA 0.818 5.137 4.320 -0.002 0.000 0.297 311 A C -0.087 177.301 177.584 -0.326 0.000 1.059 311 A CA 0.078 51.693 52.037 -0.704 0.000 0.691 311 A CB 0.979 19.625 19.000 -0.590 0.000 1.282 311 A HN 1.493 nan 8.150 nan 0.000 0.401 312 G N 0.279 109.143 108.800 0.106 0.000 2.798 312 G HA2 0.697 4.656 3.960 -0.002 0.000 0.286 312 G HA3 0.697 4.656 3.960 -0.002 0.000 0.286 312 G C -1.562 173.463 174.900 0.208 0.000 1.389 312 G CA -0.560 44.611 45.100 0.118 0.000 0.894 312 G HN 0.752 nan 8.290 nan 0.000 0.488 313 H N -0.935 118.234 119.070 0.165 0.000 2.679 313 H HA 0.597 5.152 4.556 -0.002 0.000 0.367 313 H C -0.570 174.828 175.328 0.116 0.000 1.162 313 H CA -0.801 55.341 56.048 0.157 0.000 1.181 313 H CB 1.866 31.696 29.762 0.114 0.000 1.693 313 H HN 0.307 nan 8.280 nan 0.000 0.538 314 I N 1.583 122.327 120.570 0.291 0.000 2.410 314 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 314 I C 0.062 176.266 176.117 0.144 0.000 1.009 314 I CA -0.708 60.674 61.300 0.136 0.000 1.111 314 I CB 1.757 39.810 38.000 0.088 0.000 1.262 314 I HN 0.166 nan 8.210 nan 0.000 0.443 315 K N 6.203 126.644 120.400 0.068 0.000 2.248 315 K HA 0.577 4.896 4.320 -0.002 0.000 0.281 315 K C -1.281 175.312 176.600 -0.013 0.000 1.054 315 K CA -0.380 55.946 56.287 0.064 0.000 0.903 315 K CB 1.289 33.825 32.500 0.059 0.000 1.077 315 K HN 0.434 nan 8.250 nan 0.000 0.474 316 V N 4.856 124.780 119.914 0.018 0.000 2.444 316 V HA 0.231 4.350 4.120 -0.002 0.000 0.294 316 V C -0.305 175.811 176.094 0.036 0.000 1.022 316 V CA -0.966 61.286 62.300 -0.080 0.000 0.850 316 V CB 1.526 33.236 31.823 -0.188 0.000 0.992 316 V HN 0.772 nan 8.190 nan 0.000 0.426 317 E N 2.482 122.691 120.200 0.014 0.000 2.314 317 E HA 0.796 5.145 4.350 -0.002 0.000 0.262 317 E C 0.526 177.169 176.600 0.071 0.000 1.093 317 E CA 0.321 56.752 56.400 0.051 0.000 0.908 317 E CB 1.823 31.545 29.700 0.037 0.000 1.091 317 E HN 1.054 nan 8.360 nan 0.000 0.425 318 G N 0.589 109.441 108.800 0.087 0.000 2.331 318 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.402 318 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.402 318 G C -1.177 173.798 174.900 0.125 0.000 1.275 318 G CA -0.811 44.345 45.100 0.094 0.000 1.003 318 G HN 0.394 nan 8.290 nan 0.000 0.500 319 K N 0.243 120.711 120.400 0.114 0.000 2.183 319 K HA 0.337 4.656 4.320 -0.002 0.000 0.274 319 K C 0.247 176.950 176.600 0.171 0.000 1.009 319 K CA -0.827 55.542 56.287 0.137 0.000 0.888 319 K CB 0.756 33.314 32.500 0.096 0.000 1.078 319 K HN 0.589 nan 8.250 nan 0.000 0.459 320 W N 4.646 125.981 121.300 0.057 0.000 2.257 320 W HA -0.051 4.608 4.660 -0.002 0.000 0.337 320 W C -0.669 175.884 176.519 0.057 0.000 1.321 320 W CA 0.523 57.904 57.345 0.061 0.000 1.267 320 W CB 0.269 29.757 29.460 0.046 0.000 1.187 320 W HN 0.696 nan 8.180 nan 0.000 0.565 321 N N 4.150 122.398 118.700 -0.753 0.000 2.546 321 N HA 0.003 4.742 4.740 -0.002 0.000 0.238 321 N C 0.370 175.584 175.510 -0.493 0.000 0.984 321 N CA -0.399 52.376 53.050 -0.458 0.000 0.935 321 N CB 0.580 38.852 38.487 -0.358 0.000 1.122 321 N HN 0.272 nan 8.380 nan 0.000 0.510 322 D N 1.933 122.289 120.400 -0.074 0.000 2.264 322 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 322 D C 1.032 177.360 176.300 0.047 0.000 0.966 322 D CA 0.861 54.936 54.000 0.126 0.000 0.864 322 D CB 0.212 41.135 40.800 0.204 0.000 0.933 322 D HN 0.682 nan 8.370 nan 0.000 0.499 323 D N -0.282 120.109 120.400 -0.015 0.000 2.117 323 D HA -0.088 4.551 4.640 -0.002 0.000 0.197 323 D C 2.099 178.384 176.300 -0.025 0.000 0.987 323 D CA 0.749 54.742 54.000 -0.011 0.000 0.829 323 D CB -0.009 40.778 40.800 -0.022 0.000 0.961 323 D HN 0.143 nan 8.370 nan 0.000 0.460 324 L N -1.096 120.075 121.223 -0.086 0.000 2.109 324 L HA 0.085 4.424 4.340 -0.002 0.000 0.207 324 L C 1.067 177.923 176.870 -0.024 0.000 1.086 324 L CA 0.467 55.260 54.840 -0.080 0.000 0.760 324 L CB -0.050 41.919 42.059 -0.149 0.000 0.910 324 L HN 0.192 nan 8.230 nan 0.000 0.437 325 M N -0.545 119.053 119.600 -0.003 0.000 2.325 325 M HA 0.299 4.778 4.480 -0.002 0.000 0.285 325 M C -1.710 174.810 176.300 0.366 0.000 1.119 325 M CA -0.532 54.876 55.300 0.180 0.000 0.959 325 M CB 2.063 34.820 32.600 0.262 0.000 1.737 325 M HN -0.226 nan 8.290 nan 0.000 0.486 326 K N 3.057 123.620 120.400 0.272 0.000 2.482 326 K HA 0.338 4.657 4.320 -0.002 0.000 0.251 326 K C -1.369 175.320 176.600 0.149 0.000 0.936 326 K CA -0.509 55.926 56.287 0.245 0.000 0.791 326 K CB 2.353 34.952 32.500 0.166 0.000 1.213 326 K HN 0.812 nan 8.250 nan 0.000 0.428 327 Q N 5.931 125.788 119.800 0.095 0.000 2.348 327 Q HA 0.083 4.422 4.340 -0.002 0.000 0.251 327 Q C 0.661 176.681 176.000 0.033 0.000 1.113 327 Q CA -0.293 55.532 55.803 0.036 0.000 0.902 327 Q CB 0.514 29.239 28.738 -0.022 0.000 1.333 327 Q HN 0.656 nan 8.270 nan 0.000 0.457 328 I N 2.335 122.928 120.570 0.037 0.000 2.233 328 I HA -0.066 4.103 4.170 -0.002 0.000 0.243 328 I C 0.600 176.727 176.117 0.017 0.000 1.093 328 I CA 1.378 62.697 61.300 0.031 0.000 1.380 328 I CB -0.297 37.722 38.000 0.032 0.000 1.067 328 I HN 0.491 nan 8.210 nan 0.000 0.413 329 K N 1.238 121.645 120.400 0.011 0.000 2.545 329 K HA 0.529 4.848 4.320 -0.002 0.000 0.252 329 K C -0.710 175.887 176.600 -0.004 0.000 0.948 329 K CA -0.350 55.939 56.287 0.003 0.000 0.827 329 K CB 2.620 35.123 32.500 0.005 0.000 1.128 329 K HN -0.006 nan 8.250 nan 0.000 0.429 330 A N 4.179 126.992 122.820 -0.011 0.000 2.425 330 A HA 0.348 4.667 4.320 -0.002 0.000 0.242 330 A C -2.028 175.547 177.584 -0.016 0.000 1.077 330 A CA -0.798 51.227 52.037 -0.020 0.000 0.781 330 A CB -0.594 18.390 19.000 -0.028 0.000 1.020 330 A HN 0.384 nan 8.150 nan 0.000 0.494 331 P HA 0.294 nan 4.420 nan 0.000 0.260 331 P C -0.395 176.896 177.300 -0.015 0.000 1.172 331 P CA 1.113 64.203 63.100 -0.016 0.000 0.760 331 P CB 0.405 32.093 31.700 -0.020 0.000 0.773 332 A N 4.328 127.141 122.820 -0.011 0.000 2.606 332 A HA 0.682 5.001 4.320 -0.002 0.000 0.293 332 A C -2.698 174.881 177.584 -0.009 0.000 1.082 332 A CA -1.275 50.756 52.037 -0.010 0.000 0.685 332 A CB -0.085 18.910 19.000 -0.008 0.000 1.284 332 A HN 0.350 nan 8.150 nan 0.000 0.408 333 P HA 0.352 nan 4.420 nan 0.000 0.265 333 P C -0.543 176.754 177.300 -0.006 0.000 1.193 333 P CA 0.098 63.193 63.100 -0.007 0.000 0.765 333 P CB 0.133 31.829 31.700 -0.007 0.000 0.823 334 I N 4.132 124.699 120.570 -0.006 0.000 2.618 334 I HA 0.043 4.212 4.170 -0.002 0.000 0.284 334 I C -1.053 175.062 176.117 -0.004 0.000 1.146 334 I CA -1.365 59.932 61.300 -0.004 0.000 1.425 334 I CB -0.441 37.557 38.000 -0.004 0.000 1.383 334 I HN 0.406 nan 8.210 nan 0.000 0.562 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 335 P CB 0.000 31.699 31.700 -0.002 0.000 0.726