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 2vw7_1_B 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 0.000 176.207 176.300 -0.155 0.000 2.045 2 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 2 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 3 A N 3.055 125.661 122.820 -0.357 0.000 2.019 3 A HA -0.132 4.188 4.320 0.000 0.000 0.219 3 A C 1.409 178.790 177.584 -0.340 0.000 1.164 3 A CA 1.321 52.938 52.037 -0.700 0.000 0.644 3 A CB -0.040 18.220 19.000 -1.234 0.000 0.805 3 A HN 0.567 nan 8.150 nan 0.000 0.449 4 D N -0.453 119.833 120.400 -0.190 0.000 2.348 4 D HA -0.035 4.605 4.640 0.000 0.000 0.216 4 D C 1.543 177.815 176.300 -0.047 0.000 0.970 4 D CA 0.772 54.723 54.000 -0.083 0.000 0.889 4 D CB -0.049 40.712 40.800 -0.065 0.000 0.912 4 D HN 0.497 nan 8.370 nan 0.000 0.524 5 K N -0.109 120.255 120.400 -0.061 0.000 2.361 5 K HA 0.123 4.443 4.320 0.000 0.000 0.196 5 K C 0.799 177.389 176.600 -0.018 0.000 1.039 5 K CA 0.098 56.365 56.287 -0.033 0.000 1.001 5 K CB 0.604 33.086 32.500 -0.029 0.000 0.795 5 K HN 0.081 nan 8.250 nan 0.000 0.495 6 L N 2.064 123.269 121.223 -0.030 0.000 2.399 6 L HA 0.262 4.602 4.340 0.000 0.000 0.266 6 L C -2.240 174.662 176.870 0.054 0.000 1.114 6 L CA -2.419 52.411 54.840 -0.017 0.000 0.804 6 L CB 0.350 42.367 42.059 -0.069 0.000 1.146 6 L HN -0.163 nan 8.230 nan 0.000 0.451 7 P HA 0.152 nan 4.420 nan 0.000 0.272 7 P C -1.215 176.150 177.300 0.109 0.000 1.223 7 P CA -0.123 63.031 63.100 0.091 0.000 0.784 7 P CB 0.431 32.148 31.700 0.028 0.000 0.923 8 H N -0.659 118.374 119.070 -0.062 0.000 2.463 8 H HA 0.606 5.162 4.556 0.000 0.000 0.332 8 H C 0.269 175.549 175.328 -0.080 0.000 1.127 8 H CA -0.116 55.887 56.048 -0.075 0.000 1.238 8 H CB 0.803 30.516 29.762 -0.082 0.000 1.478 8 H HN 0.320 nan 8.280 nan 0.000 0.499 9 T N -0.915 113.622 114.554 -0.027 0.000 2.907 9 T HA 0.639 4.989 4.350 0.000 0.000 0.292 9 T C -0.556 174.055 174.700 -0.149 0.000 1.043 9 T CA -1.156 60.901 62.100 -0.072 0.000 1.003 9 T CB 1.726 70.545 68.868 -0.081 0.000 1.084 9 T HN 0.247 nan 8.240 nan 0.000 0.483 10 K N 1.289 121.596 120.400 -0.155 0.000 2.244 10 K HA 0.708 5.029 4.320 0.000 0.000 0.260 10 K C -0.574 175.858 176.600 -0.280 0.000 0.951 10 K CA -0.846 55.308 56.287 -0.222 0.000 0.826 10 K CB 1.875 34.296 32.500 -0.133 0.000 1.108 10 K HN 0.667 nan 8.250 nan 0.000 0.433 11 V N 2.382 122.014 119.914 -0.470 0.000 2.435 11 V HA 0.381 4.501 4.120 0.000 0.000 0.290 11 V C 0.190 176.113 176.094 -0.285 0.000 1.030 11 V CA -0.635 61.388 62.300 -0.462 0.000 0.881 11 V CB 2.083 33.418 31.823 -0.813 0.000 0.983 11 V HN 0.956 nan 8.190 nan 0.000 0.445 12 T N 6.747 121.204 114.554 -0.161 0.000 2.728 12 T HA 0.502 4.852 4.350 0.000 0.000 0.296 12 T C 0.032 174.733 174.700 0.000 0.000 0.940 12 T CA -0.148 61.922 62.100 -0.050 0.000 1.013 12 T CB 0.240 69.102 68.868 -0.009 0.000 0.912 12 T HN 0.323 nan 8.240 nan 0.000 0.484 13 L N 3.591 124.859 121.223 0.075 0.000 2.436 13 L HA 0.575 4.915 4.340 0.000 0.000 0.265 13 L C 0.514 177.481 176.870 0.162 0.000 1.168 13 L CA -0.621 54.320 54.840 0.168 0.000 0.815 13 L CB 0.557 42.734 42.059 0.197 0.000 1.109 13 L HN 0.422 nan 8.230 nan 0.000 0.462 14 V N -0.561 119.474 119.914 0.201 0.000 2.914 14 V HA 0.853 4.973 4.120 0.000 0.000 0.314 14 V C -0.005 176.175 176.094 0.144 0.000 1.084 14 V CA -0.974 61.420 62.300 0.157 0.000 0.963 14 V CB 1.621 33.539 31.823 0.159 0.000 1.025 14 V HN 0.830 nan 8.190 nan 0.000 0.432 15 A N 3.832 126.721 122.820 0.115 0.000 2.425 15 A HA 0.706 5.026 4.320 0.000 0.000 0.249 15 A C -2.244 175.404 177.584 0.108 0.000 1.084 15 A CA -1.207 50.892 52.037 0.103 0.000 0.781 15 A CB -0.591 18.457 19.000 0.080 0.000 1.019 15 A HN 0.852 nan 8.150 nan 0.000 0.490 16 P HA 0.064 nan 4.420 nan 0.000 0.267 16 P C -1.847 175.510 177.300 0.095 0.000 1.201 16 P CA -0.610 62.550 63.100 0.099 0.000 0.775 16 P CB 0.174 31.925 31.700 0.085 0.000 0.854 17 P HA 0.013 nan 4.420 nan 0.000 0.255 17 P C -0.113 177.332 177.300 0.241 0.000 1.248 17 P CA 0.577 63.765 63.100 0.147 0.000 0.807 17 P CB 0.402 32.162 31.700 0.100 0.000 1.150 18 Q N 0.189 120.108 119.800 0.198 0.000 2.382 18 Q HA 0.321 4.662 4.340 0.000 0.000 0.229 18 Q C 0.033 176.103 176.000 0.117 0.000 1.006 18 Q CA -0.304 55.596 55.803 0.161 0.000 0.916 18 Q CB 0.894 29.714 28.738 0.137 0.000 1.235 18 Q HN -0.080 nan 8.270 nan 0.000 0.512 19 V N 1.128 121.092 119.914 0.083 0.000 2.656 19 V HA 0.175 4.295 4.120 0.000 0.000 0.307 19 V C 0.062 176.218 176.094 0.103 0.000 1.051 19 V CA -1.005 61.331 62.300 0.061 0.000 0.893 19 V CB 1.606 33.437 31.823 0.014 0.000 0.999 19 V HN 0.872 nan 8.190 nan 0.000 0.426 20 H N 2.999 122.177 119.070 0.181 0.000 2.948 20 H HA 0.181 4.737 4.556 0.000 0.000 0.351 20 H C -2.609 172.879 175.328 0.267 0.000 1.079 20 H CA -1.618 54.545 56.048 0.191 0.000 1.407 20 H CB 0.246 30.121 29.762 0.189 0.000 1.373 20 H HN 0.319 nan 8.280 nan 0.000 0.605 21 P HA -0.000 nan 4.420 nan 0.000 0.264 21 P C -0.296 177.200 177.300 0.327 0.000 1.183 21 P CA 0.884 64.105 63.100 0.201 0.000 0.763 21 P CB 0.249 32.033 31.700 0.141 0.000 0.807 22 H N -0.122 119.020 119.070 0.119 0.000 3.042 22 H HA 0.414 4.970 4.556 0.000 0.000 0.346 22 H C -1.125 174.266 175.328 0.104 0.000 1.294 22 H CA -0.912 55.222 56.048 0.144 0.000 1.141 22 H CB 1.020 30.847 29.762 0.109 0.000 1.872 22 H HN 0.311 nan 8.280 nan 0.000 0.541 23 E N 0.905 121.240 120.200 0.225 0.000 2.313 23 E HA 0.124 4.475 4.350 0.000 0.000 0.272 23 E C 0.248 177.026 176.600 0.298 0.000 1.038 23 E CA -0.376 56.105 56.400 0.135 0.000 0.863 23 E CB 2.225 31.983 29.700 0.096 0.000 1.060 23 E HN 0.527 nan 8.360 nan 0.000 0.402 24 Q N 0.920 120.779 119.800 0.098 0.000 1.596 24 Q HA 0.192 4.533 4.340 0.000 0.000 0.516 24 Q C 0.183 176.283 176.000 0.167 0.000 0.916 24 Q CA -0.062 55.809 55.803 0.114 0.000 0.888 24 Q CB -0.179 28.473 28.738 -0.143 0.000 1.242 24 Q HN 0.606 nan 8.270 nan 0.000 0.383 25 A N 0.957 123.788 122.820 0.018 0.000 2.540 25 A HA 0.229 4.549 4.320 0.000 0.000 0.239 25 A C -0.064 177.488 177.584 -0.053 0.000 1.061 25 A CA 0.662 52.693 52.037 -0.010 0.000 0.758 25 A CB 0.138 19.112 19.000 -0.044 0.000 0.991 25 A HN 0.295 nan 8.150 nan 0.000 0.502 26 T N 0.990 115.473 114.554 -0.118 0.000 2.909 26 T HA 0.363 4.713 4.350 0.000 0.000 0.299 26 T C 0.864 175.483 174.700 -0.135 0.000 1.073 26 T CA -0.474 61.520 62.100 -0.177 0.000 0.999 26 T CB 1.442 70.078 68.868 -0.388 0.000 1.098 26 T HN 0.419 nan 8.240 nan 0.000 0.477 27 K N 1.617 121.955 120.400 -0.104 0.000 2.418 27 K HA 0.194 4.514 4.320 0.000 0.000 0.195 27 K C 1.341 177.893 176.600 -0.079 0.000 1.035 27 K CA 0.567 56.808 56.287 -0.078 0.000 1.003 27 K CB -0.187 32.278 32.500 -0.059 0.000 0.793 27 K HN 0.855 nan 8.250 nan 0.000 0.494 28 S N 0.218 115.855 115.700 -0.105 0.000 2.568 28 S HA 0.372 4.842 4.470 0.000 0.000 0.282 28 S C 0.805 175.357 174.600 -0.080 0.000 1.338 28 S CA -0.290 57.857 58.200 -0.089 0.000 1.045 28 S CB 1.082 64.221 63.200 -0.102 0.000 0.873 28 S HN 0.381 nan 8.310 nan 0.000 0.516 29 G N 1.344 110.114 108.800 -0.049 0.000 2.547 29 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 29 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 29 G C -2.883 172.006 174.900 -0.018 0.000 1.211 29 G CA -1.944 43.138 45.100 -0.029 0.000 0.950 29 G HN 0.622 nan 8.290 nan 0.000 0.504 30 P HA 0.188 nan 4.420 nan 0.000 0.266 30 P C -0.507 176.815 177.300 0.036 0.000 1.195 30 P CA 0.399 63.520 63.100 0.035 0.000 0.768 30 P CB 0.569 32.313 31.700 0.074 0.000 0.838 31 K N 0.951 121.372 120.400 0.034 0.000 2.435 31 K HA 0.476 4.796 4.320 0.000 0.000 0.251 31 K C -1.124 175.453 176.600 -0.039 0.000 0.954 31 K CA -1.105 55.171 56.287 -0.017 0.000 0.820 31 K CB 1.991 34.470 32.500 -0.035 0.000 1.292 31 K HN 0.024 nan 8.250 nan 0.000 0.436 32 V N 2.867 122.646 119.914 -0.225 0.000 2.405 32 V HA 0.103 4.223 4.120 0.000 0.000 0.264 32 V C -0.337 175.562 176.094 -0.324 0.000 1.048 32 V CA -0.513 61.562 62.300 -0.376 0.000 0.966 32 V CB 0.758 32.025 31.823 -0.927 0.000 1.015 32 V HN 0.395 nan 8.190 nan 0.000 0.477 33 V N 5.494 125.285 119.914 -0.205 0.000 2.350 33 V HA 0.350 4.470 4.120 0.000 0.000 0.276 33 V C 0.204 176.108 176.094 -0.318 0.000 1.028 33 V CA -0.673 61.482 62.300 -0.241 0.000 0.860 33 V CB 1.240 32.978 31.823 -0.142 0.000 0.990 33 V HN 0.867 nan 8.190 nan 0.000 0.453 34 E N 4.461 124.417 120.200 -0.407 0.000 2.174 34 E HA 0.594 4.944 4.350 0.000 0.000 0.282 34 E C -1.376 174.911 176.600 -0.521 0.000 0.992 34 E CA -0.229 55.991 56.400 -0.300 0.000 0.803 34 E CB 1.537 31.156 29.700 -0.136 0.000 1.090 34 E HN 0.540 nan 8.360 nan 0.000 0.396 35 F N 0.469 120.366 119.950 -0.087 0.000 2.593 35 F HA 0.451 4.978 4.527 0.000 0.000 0.320 35 F C 0.426 176.202 175.800 -0.040 0.000 1.060 35 F CA -0.815 57.141 58.000 -0.073 0.000 0.940 35 F CB 2.348 41.298 39.000 -0.083 0.000 1.268 35 F HN 0.179 nan 8.300 nan 0.000 0.475 36 T N 2.756 117.416 114.554 0.176 0.000 2.893 36 T HA 0.744 5.094 4.350 0.000 0.000 0.293 36 T C -1.024 173.747 174.700 0.118 0.000 1.027 36 T CA -0.519 61.652 62.100 0.118 0.000 0.988 36 T CB 0.823 69.734 68.868 0.072 0.000 1.043 36 T HN 0.573 nan 8.240 nan 0.000 0.461 37 M N 2.701 122.366 119.600 0.108 0.000 2.446 37 M HA 0.426 4.906 4.480 0.000 0.000 0.294 37 M C -0.959 175.418 176.300 0.129 0.000 1.158 37 M CA -0.738 54.636 55.300 0.123 0.000 0.899 37 M CB 2.885 35.559 32.600 0.124 0.000 1.687 37 M HN 0.515 nan 8.290 nan 0.000 0.455 38 T N 3.102 117.724 114.554 0.114 0.000 2.809 38 T HA 0.569 4.919 4.350 0.000 0.000 0.284 38 T C -0.182 174.541 174.700 0.038 0.000 0.992 38 T CA -0.520 61.623 62.100 0.072 0.000 0.957 38 T CB 0.788 69.685 68.868 0.047 0.000 0.942 38 T HN 0.428 nan 8.240 nan 0.000 0.439 39 I N 2.951 123.505 120.570 -0.027 0.000 2.588 39 I HA 0.194 4.365 4.170 0.000 0.000 0.283 39 I C 0.786 176.806 176.117 -0.163 0.000 1.119 39 I CA 0.173 61.358 61.300 -0.192 0.000 1.419 39 I CB 0.491 38.257 38.000 -0.391 0.000 1.394 39 I HN 0.579 nan 8.210 nan 0.000 0.562 40 E N 6.447 126.532 120.200 -0.191 0.000 2.255 40 E HA 0.286 4.636 4.350 0.000 0.000 0.256 40 E C -1.157 175.339 176.600 -0.173 0.000 0.887 40 E CA -0.644 55.675 56.400 -0.137 0.000 0.782 40 E CB 1.053 30.705 29.700 -0.080 0.000 1.214 40 E HN 0.528 nan 8.360 nan 0.000 0.417 41 E N 4.030 124.144 120.200 -0.143 0.000 2.289 41 E HA 0.250 4.600 4.350 0.000 0.000 0.278 41 E C -0.702 175.845 176.600 -0.089 0.000 1.032 41 E CA -0.102 56.219 56.400 -0.132 0.000 0.854 41 E CB 1.044 30.693 29.700 -0.084 0.000 1.046 41 E HN 0.401 nan 8.360 nan 0.000 0.409 42 K N 1.317 121.662 120.400 -0.093 0.000 2.578 42 K HA 0.340 4.660 4.320 0.000 0.000 0.269 42 K C -1.249 175.318 176.600 -0.055 0.000 0.941 42 K CA -1.084 55.167 56.287 -0.061 0.000 0.847 42 K CB 1.366 33.831 32.500 -0.059 0.000 1.397 42 K HN 0.128 nan 8.250 nan 0.000 0.422 43 K N 2.846 123.229 120.400 -0.028 0.000 2.339 43 K HA 0.266 4.586 4.320 0.000 0.000 0.286 43 K C -0.826 175.751 176.600 -0.038 0.000 1.050 43 K CA -0.090 56.187 56.287 -0.018 0.000 0.956 43 K CB 0.586 33.091 32.500 0.009 0.000 0.990 43 K HN 0.593 nan 8.250 nan 0.000 0.475 44 M N 3.407 122.974 119.600 -0.056 0.000 2.464 44 M HA 0.268 4.748 4.480 0.000 0.000 0.308 44 M C -0.848 175.404 176.300 -0.080 0.000 1.127 44 M CA -1.224 54.032 55.300 -0.074 0.000 0.913 44 M CB 2.246 34.783 32.600 -0.104 0.000 1.689 44 M HN 0.169 nan 8.290 nan 0.000 0.445 45 V N 3.637 123.507 119.914 -0.073 0.000 2.461 45 V HA 0.163 4.283 4.120 0.000 0.000 0.275 45 V C 0.647 176.676 176.094 -0.107 0.000 1.047 45 V CA -0.038 62.214 62.300 -0.080 0.000 0.955 45 V CB 0.946 32.738 31.823 -0.052 0.000 0.988 45 V HN 0.872 nan 8.190 nan 0.000 0.471 46 I N 0.778 121.254 120.570 -0.156 0.000 4.154 46 I HA 0.468 4.638 4.170 0.000 0.000 0.334 46 I C 0.218 176.233 176.117 -0.170 0.000 1.371 46 I CA -0.007 61.175 61.300 -0.197 0.000 1.110 46 I CB 0.438 38.255 38.000 -0.306 0.000 1.085 46 I HN 0.642 nan 8.210 nan 0.000 0.398 47 D N -0.366 119.963 120.400 -0.118 0.000 2.664 47 D HA 0.334 4.974 4.640 0.000 0.000 0.292 47 D C 0.447 176.740 176.300 -0.011 0.000 1.214 47 D CA 0.161 54.140 54.000 -0.036 0.000 0.932 47 D CB 0.579 41.408 40.800 0.047 0.000 1.420 47 D HN -0.095 nan 8.370 nan 0.000 0.471 48 D N -1.198 119.210 120.400 0.013 0.000 2.347 48 D HA -0.043 4.597 4.640 0.000 0.000 0.215 48 D C 1.233 177.547 176.300 0.022 0.000 0.976 48 D CA 1.269 55.277 54.000 0.013 0.000 0.884 48 D CB -0.435 40.375 40.800 0.016 0.000 0.915 48 D HN 0.502 nan 8.370 nan 0.000 0.526 49 K N -1.836 118.587 120.400 0.039 0.000 2.399 49 K HA 0.431 4.752 4.320 0.000 0.000 0.204 49 K C 1.406 178.033 176.600 0.044 0.000 1.023 49 K CA 0.431 56.748 56.287 0.049 0.000 1.127 49 K CB 0.391 32.938 32.500 0.078 0.000 0.856 49 K HN 0.391 nan 8.250 nan 0.000 0.514 50 G N 0.954 109.766 108.800 0.020 0.000 2.141 50 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 50 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 50 G C 0.023 174.922 174.900 -0.001 0.000 0.982 50 G CA 0.219 45.323 45.100 0.006 0.000 0.662 50 G HN 0.380 nan 8.290 nan 0.000 0.527 51 T N 1.896 116.444 114.554 -0.010 0.000 2.928 51 T HA 0.468 4.818 4.350 0.000 0.000 0.305 51 T C 0.915 175.546 174.700 -0.116 0.000 1.035 51 T CA 1.011 63.075 62.100 -0.060 0.000 1.145 51 T CB 1.141 69.894 68.868 -0.191 0.000 0.963 51 T HN 1.026 nan 8.240 nan 0.000 0.545 52 T N 0.929 115.435 114.554 -0.081 0.000 2.918 52 T HA 0.675 5.025 4.350 0.000 0.000 0.286 52 T C -0.736 173.925 174.700 -0.064 0.000 1.026 52 T CA -1.099 60.960 62.100 -0.068 0.000 1.031 52 T CB 1.352 70.211 68.868 -0.015 0.000 1.046 52 T HN 0.357 nan 8.240 nan 0.000 0.479 53 L N 1.858 123.041 121.223 -0.066 0.000 2.333 53 L HA 0.453 4.793 4.340 0.000 0.000 0.280 53 L C -0.226 176.648 176.870 0.007 0.000 1.004 53 L CA -0.477 54.343 54.840 -0.032 0.000 0.820 53 L CB 1.862 43.861 42.059 -0.100 0.000 1.247 53 L HN 0.633 nan 8.230 nan 0.000 0.416 54 Q N 4.458 124.303 119.800 0.076 0.000 2.409 54 Q HA 0.393 4.733 4.340 0.000 0.000 0.240 54 Q C -0.306 175.678 176.000 -0.026 0.000 1.226 54 Q CA 0.086 55.924 55.803 0.059 0.000 0.895 54 Q CB 0.758 29.576 28.738 0.135 0.000 1.491 54 Q HN 0.763 nan 8.270 nan 0.000 0.509 55 A N 3.502 126.270 122.820 -0.088 0.000 2.269 55 A HA 0.811 5.131 4.320 0.000 0.000 0.319 55 A C -0.177 177.272 177.584 -0.224 0.000 1.110 55 A CA -0.497 51.442 52.037 -0.164 0.000 0.847 55 A CB 0.995 19.895 19.000 -0.167 0.000 1.161 55 A HN 0.696 nan 8.150 nan 0.000 0.497 56 M N 1.478 120.903 119.600 -0.291 0.000 2.263 56 M HA 0.427 4.907 4.480 0.000 0.000 0.295 56 M C -0.608 175.491 176.300 -0.336 0.000 1.028 56 M CA -0.296 54.796 55.300 -0.348 0.000 0.921 56 M CB 2.589 34.907 32.600 -0.469 0.000 1.601 56 M HN 0.894 nan 8.290 nan 0.000 0.440 57 T N -0.701 113.647 114.554 -0.344 0.000 2.903 57 T HA 0.691 5.041 4.350 0.000 0.000 0.299 57 T C -0.922 173.580 174.700 -0.330 0.000 1.093 57 T CA -0.675 61.263 62.100 -0.271 0.000 1.002 57 T CB 1.177 69.954 68.868 -0.152 0.000 1.127 57 T HN 0.285 nan 8.240 nan 0.000 0.488 58 F N 2.477 122.403 119.950 -0.040 0.000 2.421 58 F HA 0.417 4.944 4.527 0.000 0.000 0.358 58 F C 1.273 177.082 175.800 0.015 0.000 1.115 58 F CA -0.257 57.749 58.000 0.010 0.000 1.160 58 F CB 0.269 39.347 39.000 0.131 0.000 1.123 58 F HN 0.749 nan 8.300 nan 0.000 0.508 59 N N 2.126 120.923 118.700 0.161 0.000 2.782 59 N HA -0.201 4.539 4.740 0.000 0.000 0.251 59 N C 1.047 176.591 175.510 0.057 0.000 1.101 59 N CA 1.299 54.414 53.050 0.108 0.000 0.764 59 N CB -1.216 37.355 38.487 0.140 0.000 1.122 59 N HN 1.073 nan 8.380 nan 0.000 0.561 60 G N -2.238 106.570 108.800 0.013 0.000 2.184 60 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 60 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 60 G C 0.035 174.922 174.900 -0.021 0.000 0.975 60 G CA 1.117 46.207 45.100 -0.017 0.000 0.642 60 G HN 1.479 nan 8.290 nan 0.000 0.536 61 S N -0.895 114.805 115.700 0.001 0.000 2.566 61 S HA 0.849 5.319 4.470 0.000 0.000 0.298 61 S C -0.406 174.160 174.600 -0.057 0.000 1.083 61 S CA -0.856 57.334 58.200 -0.016 0.000 0.978 61 S CB 2.199 65.419 63.200 0.032 0.000 1.073 61 S HN 0.348 nan 8.310 nan 0.000 0.491 62 M N 3.125 122.638 119.600 -0.144 0.000 2.114 62 M HA 0.437 4.917 4.480 0.000 0.000 0.332 62 M C -2.449 173.817 176.300 -0.057 0.000 1.014 62 M CA -2.099 53.017 55.300 -0.306 0.000 0.956 62 M CB 2.139 34.276 32.600 -0.772 0.000 1.551 62 M HN 0.550 nan 8.290 nan 0.000 0.427 63 P HA 0.171 nan 4.420 nan 0.000 0.277 63 P C 0.125 177.518 177.300 0.154 0.000 1.276 63 P CA -0.206 63.072 63.100 0.296 0.000 0.788 63 P CB 0.373 32.234 31.700 0.267 0.000 1.114 64 G N 0.289 109.206 108.800 0.194 0.000 2.699 64 G HA2 0.241 4.201 3.960 0.000 0.000 0.246 64 G HA3 0.241 4.201 3.960 0.000 0.000 0.246 64 G C -2.224 172.797 174.900 0.201 0.000 1.219 64 G CA -0.812 44.444 45.100 0.261 0.000 0.866 64 G HN 0.429 nan 8.290 nan 0.000 0.572 65 P HA 0.126 nan 4.420 nan 0.000 0.272 65 P C -0.041 177.382 177.300 0.206 0.000 1.223 65 P CA -0.032 63.179 63.100 0.185 0.000 0.784 65 P CB 0.583 32.391 31.700 0.179 0.000 0.923 66 T N 2.756 117.403 114.554 0.154 0.000 2.832 66 T HA 0.302 4.652 4.350 0.000 0.000 0.296 66 T C 0.182 174.960 174.700 0.130 0.000 0.968 66 T CA 0.037 62.211 62.100 0.123 0.000 1.107 66 T CB -0.131 68.760 68.868 0.039 0.000 0.916 66 T HN 0.136 nan 8.240 nan 0.000 0.517 67 L N 4.393 125.648 121.223 0.053 0.000 2.282 67 L HA 0.514 4.854 4.340 0.000 0.000 0.288 67 L C -0.295 176.589 176.870 0.023 0.000 1.033 67 L CA -0.315 54.467 54.840 -0.096 0.000 0.807 67 L CB 1.574 43.221 42.059 -0.686 0.000 1.209 67 L HN 0.380 nan 8.230 nan 0.000 0.423 68 V N 4.453 124.534 119.914 0.279 0.000 2.448 68 V HA 0.802 4.922 4.120 0.000 0.000 0.295 68 V C -0.079 176.130 176.094 0.191 0.000 1.025 68 V CA -0.660 61.642 62.300 0.003 0.000 0.859 68 V CB 1.844 33.362 31.823 -0.509 0.000 0.988 68 V HN 0.580 nan 8.190 nan 0.000 0.431 69 V N 1.864 121.794 119.914 0.026 0.000 3.105 69 V HA 0.740 4.860 4.120 0.000 0.000 0.311 69 V C -1.079 174.910 176.094 -0.175 0.000 1.287 69 V CA -0.909 61.417 62.300 0.044 0.000 1.066 69 V CB 2.283 34.154 31.823 0.081 0.000 1.105 69 V HN 0.826 nan 8.190 nan 0.000 0.462 70 H N -0.344 118.754 119.070 0.047 0.000 2.573 70 H HA 0.554 5.110 4.556 0.000 0.000 0.351 70 H C -0.301 175.029 175.328 0.004 0.000 1.163 70 H CA -0.245 55.824 56.048 0.034 0.000 1.205 70 H CB 1.517 31.295 29.762 0.028 0.000 1.605 70 H HN 0.930 nan 8.280 nan 0.000 0.525 71 E N 1.064 121.339 120.200 0.126 0.000 2.558 71 E HA 0.084 4.435 4.350 0.000 0.000 0.255 71 E C 0.601 177.210 176.600 0.016 0.000 0.968 71 E CA 1.093 57.526 56.400 0.056 0.000 0.939 71 E CB -0.044 29.698 29.700 0.072 0.000 0.921 71 E HN 0.943 nan 8.360 nan 0.000 0.477 72 G N 4.142 112.900 108.800 -0.070 0.000 2.234 72 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 72 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 72 G C 0.005 174.787 174.900 -0.197 0.000 0.997 72 G CA 0.079 45.104 45.100 -0.125 0.000 0.623 72 G HN 0.643 nan 8.290 nan 0.000 0.514 73 D N -0.056 120.270 120.400 -0.123 0.000 2.362 73 D HA 0.469 5.109 4.640 0.000 0.000 0.238 73 D C -0.021 176.081 176.300 -0.330 0.000 1.212 73 D CA 0.494 54.433 54.000 -0.101 0.000 0.902 73 D CB 0.237 41.028 40.800 -0.015 0.000 1.180 73 D HN 0.252 nan 8.370 nan 0.000 0.445 74 Y N -0.540 119.645 120.300 -0.190 0.000 2.335 74 Y HA 0.336 4.886 4.550 0.000 0.000 0.338 74 Y C 0.168 175.834 175.900 -0.389 0.000 0.977 74 Y CA -0.917 57.006 58.100 -0.295 0.000 1.114 74 Y CB 1.419 39.732 38.460 -0.245 0.000 1.182 74 Y HN -0.066 nan 8.280 nan 0.000 0.463 75 V N 3.978 123.539 119.914 -0.588 0.000 2.461 75 V HA 0.251 4.371 4.120 0.000 0.000 0.275 75 V C -0.314 175.479 176.094 -0.502 0.000 1.047 75 V CA -0.573 61.351 62.300 -0.627 0.000 0.955 75 V CB 1.307 32.374 31.823 -1.261 0.000 0.988 75 V HN 0.752 nan 8.190 nan 0.000 0.471 76 Q N 4.293 123.975 119.800 -0.197 0.000 2.401 76 Q HA 0.524 4.864 4.340 0.000 0.000 0.260 76 Q C -1.435 174.565 176.000 0.001 0.000 1.034 76 Q CA -0.640 55.097 55.803 -0.109 0.000 0.737 76 Q CB 1.546 30.235 28.738 -0.082 0.000 1.227 76 Q HN 0.711 nan 8.270 nan 0.000 0.488 77 L N 3.195 124.420 121.223 0.004 0.000 2.282 77 L HA 0.539 4.879 4.340 0.000 0.000 0.288 77 L C -0.814 176.109 176.870 0.087 0.000 1.033 77 L CA 0.241 55.130 54.840 0.082 0.000 0.807 77 L CB 1.935 44.049 42.059 0.092 0.000 1.209 77 L HN 0.471 nan 8.230 nan 0.000 0.423 78 T N 6.526 121.133 114.554 0.089 0.000 2.728 78 T HA 0.417 4.767 4.350 0.000 0.000 0.296 78 T C -0.543 174.215 174.700 0.097 0.000 0.940 78 T CA -0.040 62.108 62.100 0.081 0.000 1.013 78 T CB 0.418 69.323 68.868 0.061 0.000 0.912 78 T HN 0.461 nan 8.240 nan 0.000 0.484 79 L N 6.238 127.525 121.223 0.107 0.000 2.287 79 L HA 0.613 4.953 4.340 0.000 0.000 0.287 79 L C -0.865 176.070 176.870 0.108 0.000 1.022 79 L CA -0.415 54.502 54.840 0.128 0.000 0.814 79 L CB 1.034 43.191 42.059 0.164 0.000 1.217 79 L HN 0.379 nan 8.230 nan 0.000 0.420 80 V N 4.626 124.599 119.914 0.099 0.000 2.417 80 V HA 0.469 4.590 4.120 0.000 0.000 0.291 80 V C -0.328 175.804 176.094 0.065 0.000 1.024 80 V CA -0.667 61.678 62.300 0.074 0.000 0.861 80 V CB 1.490 33.349 31.823 0.060 0.000 0.985 80 V HN 0.768 nan 8.190 nan 0.000 0.436 81 N N 6.232 124.973 118.700 0.069 0.000 2.706 81 N HA 0.431 5.171 4.740 0.000 0.000 0.240 81 N C -2.858 172.687 175.510 0.058 0.000 1.039 81 N CA -2.075 51.019 53.050 0.073 0.000 0.888 81 N CB 1.544 40.113 38.487 0.137 0.000 1.128 81 N HN 0.286 nan 8.380 nan 0.000 0.512 82 P HA 0.028 nan 4.420 nan 0.000 0.267 82 P C 0.201 177.521 177.300 0.034 0.000 1.201 82 P CA 0.021 63.139 63.100 0.030 0.000 0.775 82 P CB 0.682 32.393 31.700 0.017 0.000 0.854 83 A N 2.262 125.099 122.820 0.028 0.000 2.178 83 A HA -0.132 4.188 4.320 0.000 0.000 0.218 83 A C 1.747 179.345 177.584 0.024 0.000 1.157 83 A CA 1.978 54.031 52.037 0.026 0.000 0.689 83 A CB -1.569 17.443 19.000 0.021 0.000 0.787 83 A HN 0.636 nan 8.150 nan 0.000 0.465 84 T N -1.787 112.779 114.554 0.020 0.000 3.035 84 T HA -0.013 4.337 4.350 0.000 0.000 0.268 84 T C 0.737 175.448 174.700 0.019 0.000 1.109 84 T CA 0.301 62.411 62.100 0.016 0.000 1.119 84 T CB -0.402 68.472 68.868 0.010 0.000 0.900 84 T HN 0.314 nan 8.240 nan 0.000 0.503 85 N N 1.177 119.894 118.700 0.029 0.000 2.483 85 N HA 0.547 5.288 4.740 0.000 0.000 0.269 85 N C 1.015 176.554 175.510 0.049 0.000 1.209 85 N CA 0.234 53.312 53.050 0.046 0.000 0.969 85 N CB 1.276 39.815 38.487 0.087 0.000 1.173 85 N HN 0.302 nan 8.380 nan 0.000 0.475 86 A N 0.977 123.826 122.820 0.049 0.000 2.115 86 A HA 0.192 4.512 4.320 0.000 0.000 0.211 86 A C 0.491 178.084 177.584 0.015 0.000 1.169 86 A CA 0.680 52.737 52.037 0.033 0.000 0.787 86 A CB 0.163 19.185 19.000 0.037 0.000 0.858 86 A HN 0.489 nan 8.150 nan 0.000 0.474 87 M N 0.340 119.937 119.600 -0.004 0.000 2.644 87 M HA 0.416 4.896 4.480 0.000 0.000 0.316 87 M C -2.862 173.255 176.300 -0.306 0.000 1.200 87 M CA -2.741 52.478 55.300 -0.135 0.000 0.944 87 M CB 1.151 33.635 32.600 -0.192 0.000 1.691 87 M HN -0.100 nan 8.290 nan 0.000 0.471 88 P HA 0.352 nan 4.420 nan 0.000 0.276 88 P C -1.066 175.893 177.300 -0.568 0.000 1.244 88 P CA 0.115 63.052 63.100 -0.273 0.000 0.801 88 P CB 1.076 32.693 31.700 -0.138 0.000 1.006 89 H N 0.058 119.135 119.070 0.011 0.000 2.966 89 H HA 0.440 4.996 4.556 0.000 0.000 0.330 89 H C -0.097 175.244 175.328 0.021 0.000 1.292 89 H CA -0.306 55.743 56.048 0.002 0.000 1.127 89 H CB 2.037 31.800 29.762 0.001 0.000 1.863 89 H HN 0.563 nan 8.280 nan 0.000 0.543 90 N N -0.894 117.923 118.700 0.196 0.000 3.449 90 N HA 0.421 5.161 4.740 0.000 0.000 0.312 90 N C -1.814 173.831 175.510 0.225 0.000 1.557 90 N CA -0.703 52.446 53.050 0.165 0.000 0.864 90 N CB 1.810 40.351 38.487 0.089 0.000 1.799 90 N HN 0.359 nan 8.380 nan 0.000 0.554 91 V N -0.444 119.562 119.914 0.153 0.000 2.808 91 V HA 0.523 4.643 4.120 0.000 0.000 0.308 91 V C -1.817 174.248 176.094 -0.047 0.000 1.099 91 V CA -0.559 61.778 62.300 0.061 0.000 0.920 91 V CB 1.769 33.560 31.823 -0.052 0.000 1.014 91 V HN 0.904 nan 8.190 nan 0.000 0.425 92 D N 5.517 125.785 120.400 -0.219 0.000 2.414 92 D HA 0.356 4.997 4.640 0.000 0.000 0.232 92 D C -1.113 174.977 176.300 -0.350 0.000 1.070 92 D CA -0.169 53.684 54.000 -0.245 0.000 0.839 92 D CB 0.886 41.460 40.800 -0.378 0.000 1.079 92 D HN 0.289 nan 8.370 nan 0.000 0.521 93 F N 3.053 122.870 119.950 -0.221 0.000 2.390 93 F HA 0.240 4.767 4.527 0.000 0.000 0.361 93 F C 1.893 177.593 175.800 -0.167 0.000 1.124 93 F CA -0.430 57.420 58.000 -0.250 0.000 1.149 93 F CB 0.991 39.654 39.000 -0.562 0.000 1.160 93 F HN 0.518 nan 8.300 nan 0.000 0.501 94 H N 2.083 121.153 119.070 0.000 0.000 2.489 94 H HA -0.099 4.457 4.556 0.000 0.000 0.293 94 H C 2.063 177.342 175.328 -0.081 0.000 1.066 94 H CA 0.504 56.585 56.048 0.054 0.000 1.305 94 H CB 0.334 30.227 29.762 0.219 0.000 1.386 94 H HN 0.898 nan 8.280 nan 0.000 0.551 95 G N 0.163 108.817 108.800 -0.244 0.000 2.744 95 G HA2 0.175 4.135 3.960 0.000 0.000 0.211 95 G HA3 0.175 4.135 3.960 0.000 0.000 0.211 95 G C 0.469 174.964 174.900 -0.676 0.000 1.143 95 G CA 0.398 44.878 45.100 -1.033 0.000 0.788 95 G HN 0.347 nan 8.290 nan 0.000 0.534 96 A N -0.562 121.863 122.820 -0.658 0.000 2.294 96 A HA 0.750 5.070 4.320 0.000 0.000 0.330 96 A C -0.268 177.120 177.584 -0.326 0.000 1.133 96 A CA -0.349 51.237 52.037 -0.751 0.000 0.836 96 A CB 1.175 19.340 19.000 -1.392 0.000 1.190 96 A HN 0.036 nan 8.150 nan 0.000 0.492 97 T N 0.796 115.232 114.554 -0.197 0.000 2.791 97 T HA 0.671 5.021 4.350 0.000 0.000 0.288 97 T C 0.099 174.764 174.700 -0.059 0.000 0.999 97 T CA 0.582 62.625 62.100 -0.095 0.000 0.952 97 T CB 0.770 69.608 68.868 -0.050 0.000 0.938 97 T HN 2.166 nan 8.240 nan 0.000 0.444 98 G N 1.973 110.743 108.800 -0.050 0.000 2.515 98 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 98 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 98 G C 0.139 175.027 174.900 -0.020 0.000 1.274 98 G CA -0.293 44.794 45.100 -0.023 0.000 0.874 98 G HN 1.747 nan 8.290 nan 0.000 0.631 99 A N -0.362 122.456 122.820 -0.004 0.000 2.687 99 A HA 0.104 4.424 4.320 0.000 0.000 0.299 99 A C 1.407 178.992 177.584 0.002 0.000 1.497 99 A CA 1.517 53.557 52.037 0.005 0.000 0.751 99 A CB -1.964 17.046 19.000 0.016 0.000 1.048 99 A HN 2.568 nan 8.150 nan 0.000 0.464 100 L N -3.821 117.399 121.223 -0.004 0.000 3.678 100 L HA -0.273 4.067 4.340 0.000 0.000 0.425 100 L C 1.624 178.485 176.870 -0.015 0.000 1.240 100 L CA 0.812 55.651 54.840 -0.002 0.000 0.876 100 L CB -2.051 40.015 42.059 0.012 0.000 1.766 100 L HN 2.375 nan 8.230 nan 0.000 0.917 101 G N -1.689 107.088 108.800 -0.038 0.000 2.162 101 G HA2 0.006 3.966 3.960 0.000 0.000 0.260 101 G HA3 0.006 3.966 3.960 0.000 0.000 0.260 101 G C 1.102 175.973 174.900 -0.048 0.000 0.976 101 G CA 0.662 45.721 45.100 -0.068 0.000 0.655 101 G HN 1.872 nan 8.290 nan 0.000 0.533 102 G N -1.406 107.389 108.800 -0.008 0.000 2.201 102 G HA2 0.187 4.147 3.960 0.000 0.000 0.212 102 G HA3 0.187 4.147 3.960 0.000 0.000 0.212 102 G C 1.578 176.515 174.900 0.060 0.000 0.994 102 G CA 1.173 46.303 45.100 0.049 0.000 0.644 102 G HN 1.954 nan 8.290 nan 0.000 0.508 103 A N 0.449 123.288 122.820 0.032 0.000 1.940 103 A HA 0.069 4.389 4.320 0.000 0.000 0.219 103 A C 1.998 179.605 177.584 0.038 0.000 1.176 103 A CA 2.389 54.447 52.037 0.034 0.000 0.631 103 A CB -0.403 18.607 19.000 0.016 0.000 0.814 103 A HN 0.457 nan 8.150 nan 0.000 0.446 104 K N -0.808 119.610 120.400 0.031 0.000 2.362 104 K HA 0.078 4.398 4.320 0.000 0.000 0.200 104 K C 0.967 177.589 176.600 0.035 0.000 1.046 104 K CA 0.749 57.053 56.287 0.028 0.000 0.952 104 K CB -0.147 32.366 32.500 0.022 0.000 0.753 104 K HN 0.536 nan 8.250 nan 0.000 0.466 105 L N -0.402 120.849 121.223 0.047 0.000 2.693 105 L HA 0.089 4.429 4.340 0.000 0.000 0.235 105 L C 0.847 177.756 176.870 0.065 0.000 1.127 105 L CA 0.178 55.050 54.840 0.053 0.000 0.914 105 L CB 0.851 42.945 42.059 0.059 0.000 1.193 105 L HN 0.085 nan 8.230 nan 0.000 0.502 106 T N -5.109 109.489 114.554 0.073 0.000 3.393 106 T HA 0.218 4.568 4.350 0.000 0.000 0.298 106 T C 0.385 175.135 174.700 0.083 0.000 1.004 106 T CA -0.510 61.644 62.100 0.090 0.000 0.956 106 T CB -0.279 68.663 68.868 0.122 0.000 1.182 106 T HN -0.062 nan 8.240 nan 0.000 0.497 107 N N 3.148 121.883 118.700 0.059 0.000 2.406 107 N HA 0.271 5.011 4.740 0.000 0.000 0.265 107 N C -0.168 175.371 175.510 0.048 0.000 1.203 107 N CA 0.119 53.196 53.050 0.045 0.000 0.945 107 N CB 1.496 39.997 38.487 0.023 0.000 1.165 107 N HN 0.536 nan 8.380 nan 0.000 0.485 108 V N 0.705 120.658 119.914 0.065 0.000 2.378 108 V HA 0.457 4.577 4.120 0.000 0.000 0.288 108 V C 0.246 176.374 176.094 0.056 0.000 1.016 108 V CA -1.248 61.093 62.300 0.068 0.000 0.840 108 V CB 1.456 33.335 31.823 0.094 0.000 0.994 108 V HN 0.318 nan 8.190 nan 0.000 0.431 109 N N 4.487 123.208 118.700 0.035 0.000 2.424 109 N HA 0.402 5.142 4.740 0.000 0.000 0.257 109 N C -2.680 172.857 175.510 0.045 0.000 1.250 109 N CA -1.457 51.606 53.050 0.023 0.000 0.946 109 N CB 0.729 39.223 38.487 0.012 0.000 1.175 109 N HN 0.453 nan 8.380 nan 0.000 0.477 110 P HA 0.058 nan 4.420 nan 0.000 0.264 110 P C 0.698 178.021 177.300 0.038 0.000 1.193 110 P CA 0.752 63.882 63.100 0.051 0.000 0.763 110 P CB 0.269 31.994 31.700 0.041 0.000 0.810 111 G N 1.591 110.414 108.800 0.039 0.000 2.175 111 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 111 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 111 G C -0.028 174.892 174.900 0.033 0.000 0.982 111 G CA -0.255 44.864 45.100 0.031 0.000 0.641 111 G HN 0.541 nan 8.290 nan 0.000 0.527 112 E N -0.144 120.081 120.200 0.042 0.000 2.299 112 E HA 0.673 5.024 4.350 0.000 0.000 0.260 112 E C 0.092 176.724 176.600 0.052 0.000 0.944 112 E CA -0.699 55.727 56.400 0.042 0.000 0.815 112 E CB 1.319 31.044 29.700 0.041 0.000 1.252 112 E HN 0.548 nan 8.360 nan 0.000 0.418 113 Q N -0.319 119.511 119.800 0.050 0.000 2.511 113 Q HA 0.831 5.171 4.340 0.000 0.000 0.289 113 Q C -1.816 174.219 176.000 0.057 0.000 1.021 113 Q CA -1.176 54.662 55.803 0.059 0.000 0.785 113 Q CB 2.132 30.902 28.738 0.053 0.000 1.472 113 Q HN 0.476 nan 8.270 nan 0.000 0.411 114 A N 0.646 123.507 122.820 0.068 0.000 2.587 114 A HA 0.815 5.136 4.320 0.000 0.000 0.293 114 A C -1.193 176.434 177.584 0.071 0.000 1.087 114 A CA -0.644 51.433 52.037 0.066 0.000 0.692 114 A CB 2.379 21.422 19.000 0.072 0.000 1.291 114 A HN 0.620 nan 8.150 nan 0.000 0.407 115 T N 1.499 116.090 114.554 0.062 0.000 2.809 115 T HA 0.548 4.898 4.350 0.000 0.000 0.284 115 T C -1.030 173.708 174.700 0.063 0.000 0.992 115 T CA -0.179 61.957 62.100 0.060 0.000 0.957 115 T CB 0.952 69.847 68.868 0.043 0.000 0.942 115 T HN 0.744 nan 8.240 nan 0.000 0.439 116 L N 3.210 124.479 121.223 0.077 0.000 2.346 116 L HA 0.731 5.071 4.340 0.000 0.000 0.276 116 L C -0.299 176.601 176.870 0.051 0.000 1.006 116 L CA -0.608 54.287 54.840 0.092 0.000 0.817 116 L CB 1.419 43.571 42.059 0.155 0.000 1.272 116 L HN 0.547 nan 8.230 nan 0.000 0.421 117 R N 4.189 124.719 120.500 0.051 0.000 2.637 117 R HA 0.730 5.070 4.340 0.000 0.000 0.291 117 R C -1.768 174.591 176.300 0.098 0.000 0.963 117 R CA -0.566 55.527 56.100 -0.012 0.000 0.901 117 R CB 1.359 31.648 30.300 -0.017 0.000 1.160 117 R HN 0.682 nan 8.270 nan 0.000 0.457 118 F N 0.070 119.995 119.950 -0.043 0.000 2.631 118 F HA 0.456 4.983 4.527 0.000 0.000 0.308 118 F C -1.343 174.410 175.800 -0.077 0.000 1.097 118 F CA -1.284 56.685 58.000 -0.052 0.000 0.952 118 F CB 1.194 40.108 39.000 -0.143 0.000 1.307 118 F HN 0.291 nan 8.300 nan 0.000 0.450 119 K N 2.015 122.463 120.400 0.079 0.000 2.312 119 K HA 0.643 4.963 4.320 0.000 0.000 0.287 119 K C -0.197 176.333 176.600 -0.116 0.000 1.062 119 K CA -0.330 55.762 56.287 -0.326 0.000 0.934 119 K CB 1.082 33.370 32.500 -0.354 0.000 1.027 119 K HN 0.919 nan 8.250 nan 0.000 0.478 120 A N 4.834 127.495 122.820 -0.264 0.000 3.037 120 A HA 0.044 4.364 4.320 0.000 0.000 0.272 120 A C 0.217 177.719 177.584 -0.137 0.000 1.723 120 A CA -0.375 51.586 52.037 -0.126 0.000 1.413 120 A CB -0.433 18.480 19.000 -0.146 0.000 1.112 120 A HN 0.878 nan 8.150 nan 0.000 0.606 121 D N 0.107 120.436 120.400 -0.118 0.000 2.340 121 D HA 0.009 4.649 4.640 0.000 0.000 0.220 121 D C 0.411 176.698 176.300 -0.021 0.000 1.039 121 D CA 0.318 54.267 54.000 -0.085 0.000 0.866 121 D CB 0.098 40.849 40.800 -0.082 0.000 0.913 121 D HN 0.483 nan 8.370 nan 0.000 0.523 122 R N 0.266 120.763 120.500 -0.005 0.000 2.532 122 R HA 0.416 4.756 4.340 0.000 0.000 0.297 122 R C -0.464 175.974 176.300 0.230 0.000 0.984 122 R CA -0.623 55.542 56.100 0.109 0.000 0.884 122 R CB 1.985 32.380 30.300 0.159 0.000 1.182 122 R HN 0.072 nan 8.270 nan 0.000 0.442 123 S N 1.104 116.931 115.700 0.212 0.000 2.580 123 S HA 0.824 5.294 4.470 0.000 0.000 0.274 123 S C 0.469 175.129 174.600 0.100 0.000 1.329 123 S CA 0.157 58.497 58.200 0.234 0.000 1.036 123 S CB 1.612 64.946 63.200 0.223 0.000 0.919 123 S HN 0.913 nan 8.310 nan 0.000 0.515 124 G N 0.972 109.715 108.800 -0.095 0.000 2.369 124 G HA2 0.343 4.304 3.960 0.000 0.000 0.307 124 G HA3 0.343 4.304 3.960 0.000 0.000 0.307 124 G C -0.604 173.898 174.900 -0.664 0.000 1.327 124 G CA -0.424 44.059 45.100 -1.029 0.000 0.963 124 G HN 1.462 nan 8.290 nan 0.000 0.590 125 T N -1.471 112.569 114.554 -0.855 0.000 2.806 125 T HA 0.736 5.086 4.350 0.000 0.000 0.290 125 T C -0.744 173.680 174.700 -0.460 0.000 0.966 125 T CA -0.345 61.535 62.100 -0.367 0.000 1.060 125 T CB 1.025 69.743 68.868 -0.250 0.000 0.927 125 T HN 0.684 nan 8.240 nan 0.000 0.485 126 F N 1.282 121.199 119.950 -0.055 0.000 2.547 126 F HA 0.481 5.008 4.527 0.000 0.000 0.316 126 F C 0.038 175.817 175.800 -0.035 0.000 1.121 126 F CA -1.356 56.646 58.000 0.005 0.000 0.911 126 F CB 1.920 40.965 39.000 0.075 0.000 1.179 126 F HN 0.387 nan 8.300 nan 0.000 0.443 127 V N 3.427 123.364 119.914 0.039 0.000 2.763 127 V HA -0.002 4.118 4.120 0.000 0.000 0.306 127 V C -0.597 175.320 176.094 -0.297 0.000 1.059 127 V CA 0.044 62.200 62.300 -0.239 0.000 1.138 127 V CB 0.180 31.784 31.823 -0.365 0.000 0.940 127 V HN 0.633 nan 8.190 nan 0.000 0.489 128 Y N 3.365 123.451 120.300 -0.357 0.000 2.446 128 Y HA 0.853 5.403 4.550 0.000 0.000 0.345 128 Y C -0.460 175.210 175.900 -0.384 0.000 0.984 128 Y CA -1.377 56.354 58.100 -0.616 0.000 1.058 128 Y CB 1.343 39.113 38.460 -1.150 0.000 1.220 128 Y HN 0.853 nan 8.280 nan 0.000 0.455 129 H N 0.377 119.345 119.070 -0.169 0.000 3.037 129 H HA 0.521 5.077 4.556 0.000 0.000 0.355 129 H C -1.384 174.089 175.328 0.241 0.000 1.263 129 H CA -1.536 54.556 56.048 0.073 0.000 1.129 129 H CB 0.827 30.587 29.762 -0.003 0.000 1.861 129 H HN 1.110 nan 8.280 nan 0.000 0.546 130 C N 1.732 121.356 119.300 0.539 0.000 2.652 130 C HA 0.728 5.188 4.460 0.000 0.000 0.412 130 C C 0.746 175.929 174.990 0.321 0.000 1.294 130 C CA 0.697 59.937 59.018 0.370 0.000 2.127 130 C CB -1.066 26.833 27.740 0.264 0.000 2.691 130 C HN 0.952 nan 8.230 nan 0.000 0.615 131 A N 6.486 129.402 122.820 0.160 0.000 3.422 131 A HA 0.512 4.832 4.320 0.000 0.000 0.271 131 A C -2.905 174.683 177.584 0.008 0.000 1.104 131 A CA -0.670 51.445 52.037 0.130 0.000 0.899 131 A CB 0.192 19.292 19.000 0.167 0.000 1.309 131 A HN 0.720 nan 8.150 nan 0.000 0.580 132 P HA 0.224 nan 4.420 nan 0.000 0.281 132 P C -0.062 177.182 177.300 -0.092 0.000 1.252 132 P CA -0.083 62.918 63.100 -0.165 0.000 0.778 132 P CB 0.672 32.136 31.700 -0.394 0.000 0.895 133 E N 2.073 122.246 120.200 -0.045 0.000 2.529 133 E HA 0.113 4.463 4.350 0.000 0.000 0.259 133 E C 1.185 177.780 176.600 -0.007 0.000 0.966 133 E CA 1.141 57.534 56.400 -0.012 0.000 0.937 133 E CB -0.435 29.262 29.700 -0.006 0.000 0.923 133 E HN 0.795 nan 8.360 nan 0.000 0.468 134 G N 3.952 112.765 108.800 0.022 0.000 2.234 134 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 134 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 134 G C 0.570 175.524 174.900 0.091 0.000 0.987 134 G CA 0.675 45.801 45.100 0.042 0.000 0.625 134 G HN 0.631 nan 8.290 nan 0.000 0.532 135 M N -0.691 118.966 119.600 0.095 0.000 3.017 135 M HA 0.605 5.085 4.480 0.000 0.000 0.423 135 M C 1.146 177.592 176.300 0.242 0.000 1.395 135 M CA -0.407 55.041 55.300 0.246 0.000 0.816 135 M CB 0.548 33.373 32.600 0.376 0.000 1.440 135 M HN -0.081 nan 8.290 nan 0.000 0.506 136 V N 1.909 121.914 119.914 0.151 0.000 2.233 136 V HA -0.114 4.006 4.120 0.000 0.000 0.247 136 V C -0.225 175.987 176.094 0.197 0.000 1.050 136 V CA 2.262 64.651 62.300 0.148 0.000 1.010 136 V CB -1.807 30.091 31.823 0.126 0.000 0.637 136 V HN 0.411 nan 8.190 nan 0.000 0.444 137 P HA -0.200 nan 4.420 nan 0.000 0.217 137 P C 1.437 178.888 177.300 0.252 0.000 1.150 137 P CA 1.723 64.911 63.100 0.148 0.000 0.832 137 P CB -0.200 31.548 31.700 0.079 0.000 0.787 138 W N 1.298 122.684 121.300 0.143 0.000 2.355 138 W HA -0.168 4.492 4.660 -0.000 0.000 0.309 138 W C 2.470 179.096 176.519 0.179 0.000 1.206 138 W CA 1.593 59.038 57.345 0.167 0.000 1.284 138 W CB -1.402 28.227 29.460 0.281 0.000 1.145 138 W HN 0.098 nan 8.180 nan 0.000 0.502 139 H N -1.188 117.878 119.070 -0.008 0.000 2.387 139 H HA -0.139 4.417 4.556 0.000 0.000 0.299 139 H C 2.164 177.457 175.328 -0.059 0.000 1.090 139 H CA 1.959 57.902 56.048 -0.174 0.000 1.332 139 H CB -0.381 29.351 29.762 -0.052 0.000 1.386 139 H HN 0.032 nan 8.280 nan 0.000 0.516 140 V N 1.179 121.189 119.914 0.159 0.000 2.270 140 V HA -0.210 3.910 4.120 0.000 0.000 0.245 140 V C 2.868 179.049 176.094 0.145 0.000 1.043 140 V CA 1.663 64.034 62.300 0.118 0.000 1.014 140 V CB -0.571 31.256 31.823 0.006 0.000 0.645 140 V HN 0.389 nan 8.190 nan 0.000 0.447 141 V N -2.127 117.883 119.914 0.159 0.000 2.759 141 V HA -0.103 4.017 4.120 0.000 0.000 0.256 141 V C 2.015 178.223 176.094 0.191 0.000 1.080 141 V CA 2.065 64.510 62.300 0.242 0.000 1.101 141 V CB -0.613 31.408 31.823 0.330 0.000 0.698 141 V HN 0.466 nan 8.190 nan 0.000 0.477 142 S N 0.529 116.249 115.700 0.034 0.000 2.561 142 S HA 0.407 4.877 4.470 0.000 0.000 0.225 142 S C 1.531 176.039 174.600 -0.154 0.000 0.977 142 S CA 0.957 59.093 58.200 -0.107 0.000 0.926 142 S CB 0.360 63.333 63.200 -0.378 0.000 0.769 142 S HN 1.290 nan 8.310 nan 0.000 0.533 143 G N 0.750 109.513 108.800 -0.062 0.000 2.273 143 G HA2 -0.122 3.838 3.960 0.000 0.000 0.162 143 G HA3 -0.122 3.838 3.960 0.000 0.000 0.162 143 G C 0.124 175.035 174.900 0.019 0.000 1.006 143 G CA -0.627 44.379 45.100 -0.157 0.000 0.704 143 G HN 0.309 nan 8.290 nan 0.000 0.487 144 M N 2.809 122.436 119.600 0.045 0.000 3.422 144 M HA 0.436 4.917 4.480 0.000 0.000 0.248 144 M C 0.474 177.027 176.300 0.421 0.000 1.433 144 M CA 0.487 55.833 55.300 0.076 0.000 1.592 144 M CB -0.554 31.941 32.600 -0.175 0.000 1.078 144 M HN 0.643 nan 8.290 nan 0.000 0.578 145 S N -0.142 115.799 115.700 0.401 0.000 2.565 145 S HA 0.980 5.450 4.470 0.000 0.000 0.269 145 S C -0.506 173.955 174.600 -0.232 0.000 1.153 145 S CA -0.378 57.864 58.200 0.069 0.000 0.835 145 S CB 2.557 65.758 63.200 0.003 0.000 1.122 145 S HN 0.646 nan 8.310 nan 0.000 0.462 146 G N 0.038 108.272 108.800 -0.945 0.000 2.561 146 G HA2 0.636 4.596 3.960 0.000 0.000 0.310 146 G HA3 0.636 4.596 3.960 0.000 0.000 0.310 146 G C -1.600 172.768 174.900 -0.887 0.000 1.292 146 G CA -0.528 44.032 45.100 -0.901 0.000 0.811 146 G HN 0.894 nan 8.290 nan 0.000 0.482 147 T N 0.409 114.766 114.554 -0.328 0.000 2.841 147 T HA 0.540 4.890 4.350 0.000 0.000 0.283 147 T C -0.924 173.906 174.700 0.218 0.000 1.000 147 T CA -0.270 61.798 62.100 -0.052 0.000 0.977 147 T CB 1.690 70.535 68.868 -0.037 0.000 0.979 147 T HN 0.613 nan 8.240 nan 0.000 0.446 148 L N 4.036 125.441 121.223 0.304 0.000 2.265 148 L HA 0.672 5.012 4.340 0.000 0.000 0.289 148 L C -0.440 176.562 176.870 0.220 0.000 1.033 148 L CA -0.461 54.544 54.840 0.275 0.000 0.814 148 L CB 0.866 43.163 42.059 0.397 0.000 1.203 148 L HN 0.721 nan 8.230 nan 0.000 0.423 149 M N 5.892 125.556 119.600 0.106 0.000 2.129 149 M HA 0.493 4.973 4.480 0.000 0.000 0.348 149 M C -1.480 174.870 176.300 0.083 0.000 1.116 149 M CA -0.569 54.787 55.300 0.094 0.000 1.022 149 M CB 1.098 33.701 32.600 0.005 0.000 1.599 149 M HN 0.431 nan 8.290 nan 0.000 0.449 150 V N 7.171 127.194 119.914 0.181 0.000 2.311 150 V HA 0.342 4.462 4.120 0.000 0.000 0.275 150 V C -0.127 176.066 176.094 0.166 0.000 1.022 150 V CA -0.625 61.753 62.300 0.129 0.000 0.830 150 V CB 0.850 32.777 31.823 0.174 0.000 1.012 150 V HN 0.816 nan 8.190 nan 0.000 0.452 151 L N 7.339 128.551 121.223 -0.017 0.000 2.371 151 L HA 0.402 4.742 4.340 0.000 0.000 0.272 151 L C -2.149 174.759 176.870 0.063 0.000 1.124 151 L CA -1.673 53.149 54.840 -0.030 0.000 0.816 151 L CB 1.193 43.124 42.059 -0.214 0.000 1.129 151 L HN 0.373 nan 8.230 nan 0.000 0.448 152 P HA 0.032 nan 4.420 nan 0.000 0.267 152 P C 0.118 177.501 177.300 0.139 0.000 1.200 152 P CA -0.153 62.996 63.100 0.082 0.000 0.772 152 P CB 0.562 32.276 31.700 0.023 0.000 0.855 153 R N 1.873 122.448 120.500 0.124 0.000 2.127 153 R HA -0.176 4.164 4.340 0.000 0.000 0.238 153 R C 0.984 177.306 176.300 0.037 0.000 1.134 153 R CA 1.611 57.768 56.100 0.096 0.000 0.975 153 R CB -0.291 30.026 30.300 0.028 0.000 0.865 153 R HN 0.421 nan 8.270 nan 0.000 0.447 154 D N -0.433 119.981 120.400 0.023 0.000 2.358 154 D HA 0.170 4.810 4.640 0.000 0.000 0.224 154 D C -0.089 176.203 176.300 -0.013 0.000 1.123 154 D CA 0.818 54.815 54.000 -0.004 0.000 0.833 154 D CB 0.377 41.171 40.800 -0.011 0.000 0.946 154 D HN 0.444 nan 8.370 nan 0.000 0.505 155 G N -0.064 108.736 108.800 -0.001 0.000 2.828 155 G HA2 -0.232 3.728 3.960 0.000 0.000 0.463 155 G HA3 -0.232 3.728 3.960 0.000 0.000 0.463 155 G C -0.349 174.483 174.900 -0.113 0.000 1.394 155 G CA -0.435 44.634 45.100 -0.052 0.000 0.862 155 G HN 0.256 nan 8.290 nan 0.000 0.540 156 L N 0.361 121.477 121.223 -0.178 0.000 2.452 156 L HA 0.497 4.837 4.340 0.000 0.000 0.267 156 L C 0.620 177.451 176.870 -0.064 0.000 1.188 156 L CA -0.265 54.443 54.840 -0.221 0.000 0.821 156 L CB 0.552 42.439 42.059 -0.286 0.000 1.102 156 L HN 0.445 nan 8.230 nan 0.000 0.470 157 K N 1.293 121.699 120.400 0.010 0.000 2.426 157 K HA 0.331 4.651 4.320 0.000 0.000 0.251 157 K C -1.008 175.550 176.600 -0.071 0.000 0.941 157 K CA -0.853 55.421 56.287 -0.021 0.000 0.808 157 K CB 2.149 34.643 32.500 -0.010 0.000 1.265 157 K HN 0.600 nan 8.250 nan 0.000 0.432 158 D N 0.967 121.182 120.400 -0.308 0.000 2.433 158 D HA 0.186 4.826 4.640 0.000 0.000 0.255 158 D C -1.753 174.324 176.300 -0.373 0.000 1.226 158 D CA -1.615 51.984 54.000 -0.668 0.000 1.015 158 D CB 0.248 40.449 40.800 -0.998 0.000 1.091 158 D HN 0.065 nan 8.370 nan 0.000 0.527 159 P HA -0.068 nan 4.420 nan 0.000 0.225 159 P C 0.593 177.849 177.300 -0.074 0.000 1.148 159 P CA 1.263 64.281 63.100 -0.136 0.000 0.779 159 P CB 0.165 31.835 31.700 -0.050 0.000 0.780 160 Q N -1.750 117.996 119.800 -0.090 0.000 2.319 160 Q HA 0.344 4.684 4.340 0.000 0.000 0.202 160 Q C 1.314 177.287 176.000 -0.045 0.000 0.896 160 Q CA 0.617 56.394 55.803 -0.044 0.000 0.942 160 Q CB -0.535 28.190 28.738 -0.022 0.000 1.083 160 Q HN 0.169 nan 8.270 nan 0.000 0.510 161 G N 0.331 109.092 108.800 -0.065 0.000 2.143 161 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 161 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 161 G C -0.070 174.798 174.900 -0.054 0.000 0.981 161 G CA 0.031 45.103 45.100 -0.047 0.000 0.665 161 G HN 0.255 nan 8.290 nan 0.000 0.528 162 K N 0.919 121.272 120.400 -0.080 0.000 2.154 162 K HA 0.455 4.775 4.320 0.000 0.000 0.264 162 K C -2.329 174.224 176.600 -0.079 0.000 1.008 162 K CA -1.780 54.467 56.287 -0.067 0.000 0.937 162 K CB 0.886 33.352 32.500 -0.057 0.000 1.002 162 K HN 0.026 nan 8.250 nan 0.000 0.469 163 P HA 0.099 nan 4.420 nan 0.000 0.271 163 P C -0.883 176.407 177.300 -0.017 0.000 1.216 163 P CA 0.157 63.239 63.100 -0.031 0.000 0.776 163 P CB 0.541 32.231 31.700 -0.017 0.000 0.881 164 L N 3.581 124.798 121.223 -0.010 0.000 2.354 164 L HA 0.629 4.969 4.340 0.000 0.000 0.264 164 L C 0.303 177.223 176.870 0.083 0.000 1.008 164 L CA -0.782 54.074 54.840 0.026 0.000 0.819 164 L CB 1.971 44.017 42.059 -0.022 0.000 1.339 164 L HN 0.608 nan 8.230 nan 0.000 0.420 165 H N 0.406 119.472 119.070 -0.006 0.000 3.017 165 H HA 0.444 5.000 4.556 0.000 0.000 0.346 165 H C -2.001 173.344 175.328 0.028 0.000 1.286 165 H CA -0.817 55.177 56.048 -0.089 0.000 1.120 165 H CB 1.662 31.328 29.762 -0.160 0.000 1.860 165 H HN 0.501 nan 8.280 nan 0.000 0.542 166 Y N -0.566 119.691 120.300 -0.072 0.000 2.524 166 Y HA 0.435 4.985 4.550 0.000 0.000 0.344 166 Y C 0.054 175.993 175.900 0.067 0.000 1.012 166 Y CA -1.125 56.921 58.100 -0.090 0.000 1.068 166 Y CB 1.218 39.651 38.460 -0.045 0.000 1.249 166 Y HN 0.450 nan 8.280 nan 0.000 0.468 167 D N 0.675 121.171 120.400 0.161 0.000 2.327 167 D HA 0.089 4.730 4.640 0.000 0.000 0.205 167 D C 0.071 176.421 176.300 0.084 0.000 0.989 167 D CA 0.744 54.810 54.000 0.110 0.000 0.873 167 D CB 0.486 41.353 40.800 0.113 0.000 0.955 167 D HN 0.532 nan 8.370 nan 0.000 0.515 168 R N -0.197 120.385 120.500 0.137 0.000 2.594 168 R HA 0.567 4.907 4.340 0.000 0.000 0.265 168 R C -1.919 174.352 176.300 -0.049 0.000 1.070 168 R CA -0.425 55.670 56.100 -0.007 0.000 0.909 168 R CB 1.937 32.150 30.300 -0.145 0.000 1.243 168 R HN -0.089 nan 8.270 nan 0.000 0.455 169 A N 2.894 125.607 122.820 -0.178 0.000 2.342 169 A HA 0.740 5.060 4.320 0.000 0.000 0.323 169 A C -1.718 175.654 177.584 -0.354 0.000 1.125 169 A CA -0.405 51.483 52.037 -0.248 0.000 0.785 169 A CB 0.813 19.726 19.000 -0.145 0.000 1.221 169 A HN 0.546 nan 8.150 nan 0.000 0.463 170 Y N -0.132 120.141 120.300 -0.046 0.000 2.485 170 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 170 Y C 0.572 176.430 175.900 -0.070 0.000 0.998 170 Y CA -0.548 57.527 58.100 -0.040 0.000 1.059 170 Y CB 2.616 41.047 38.460 -0.049 0.000 1.234 170 Y HN 0.586 nan 8.280 nan 0.000 0.461 171 T N 3.934 118.566 114.554 0.129 0.000 2.812 171 T HA 0.729 5.079 4.350 0.000 0.000 0.282 171 T C -1.288 173.395 174.700 -0.027 0.000 0.990 171 T CA -0.392 61.723 62.100 0.025 0.000 0.960 171 T CB 0.013 68.893 68.868 0.019 0.000 0.948 171 T HN 0.396 nan 8.240 nan 0.000 0.438 172 I N 4.231 124.718 120.570 -0.138 0.000 2.418 172 I HA 0.538 4.708 4.170 0.000 0.000 0.287 172 I C 0.644 176.534 176.117 -0.378 0.000 1.008 172 I CA -0.385 60.733 61.300 -0.302 0.000 1.104 172 I CB 2.038 39.716 38.000 -0.536 0.000 1.264 172 I HN 0.724 nan 8.210 nan 0.000 0.438 173 G N 4.277 112.963 108.800 -0.190 0.000 2.335 173 G HA2 0.535 4.495 3.960 0.000 0.000 0.316 173 G HA3 0.535 4.495 3.960 0.000 0.000 0.316 173 G C -0.914 173.872 174.900 -0.189 0.000 1.129 173 G CA -0.381 44.602 45.100 -0.195 0.000 0.899 173 G HN 0.591 nan 8.290 nan 0.000 0.448 174 E N 1.918 121.876 120.200 -0.404 0.000 2.151 174 E HA 0.516 4.866 4.350 0.000 0.000 0.275 174 E C -1.295 175.059 176.600 -0.410 0.000 0.936 174 E CA -0.695 55.656 56.400 -0.082 0.000 0.777 174 E CB 0.934 30.739 29.700 0.176 0.000 1.108 174 E HN 0.271 nan 8.360 nan 0.000 0.401 175 F N 3.985 123.980 119.950 0.074 0.000 2.445 175 F HA 0.172 4.699 4.527 0.000 0.000 0.348 175 F C -0.324 175.477 175.800 0.002 0.000 1.125 175 F CA -1.140 56.878 58.000 0.030 0.000 0.983 175 F CB 1.207 40.212 39.000 0.008 0.000 1.198 175 F HN 0.350 nan 8.300 nan 0.000 0.436 176 D N 5.019 125.481 120.400 0.102 0.000 2.339 176 D HA 0.235 4.875 4.640 0.000 0.000 0.256 176 D C -0.363 175.881 176.300 -0.093 0.000 1.214 176 D CA 0.044 54.028 54.000 -0.026 0.000 0.877 176 D CB 1.147 41.956 40.800 0.014 0.000 1.111 176 D HN 0.379 nan 8.370 nan 0.000 0.478 177 L N 1.691 122.774 121.223 -0.233 0.000 2.334 177 L HA 0.361 4.701 4.340 0.000 0.000 0.272 177 L C -0.578 176.023 176.870 -0.447 0.000 1.020 177 L CA -1.181 53.562 54.840 -0.162 0.000 0.812 177 L CB 1.066 43.087 42.059 -0.063 0.000 1.264 177 L HN 0.344 nan 8.230 nan 0.000 0.439 178 Y N 2.279 122.646 120.300 0.111 0.000 2.658 178 Y HA 0.357 4.907 4.550 0.000 0.000 0.362 178 Y C -0.257 175.723 175.900 0.133 0.000 1.017 178 Y CA -0.732 57.439 58.100 0.118 0.000 1.134 178 Y CB 0.491 39.009 38.460 0.096 0.000 1.144 178 Y HN 0.255 nan 8.280 nan 0.000 0.655 179 I N 3.951 124.645 120.570 0.206 0.000 2.337 179 I HA 0.252 4.422 4.170 0.000 0.000 0.291 179 I C -2.309 174.026 176.117 0.364 0.000 1.046 179 I CA -3.038 58.391 61.300 0.214 0.000 1.324 179 I CB 0.426 38.407 38.000 -0.032 0.000 1.409 179 I HN 0.193 nan 8.210 nan 0.000 0.494 180 P HA 0.294 nan 4.420 nan 0.000 0.274 180 P C -0.606 176.866 177.300 0.286 0.000 1.237 180 P CA -0.431 62.848 63.100 0.299 0.000 0.793 180 P CB 0.928 32.804 31.700 0.293 0.000 0.977 181 K N 0.282 120.766 120.400 0.140 0.000 2.281 181 K HA 0.674 4.995 4.320 0.000 0.000 0.242 181 K C 0.394 176.996 176.600 0.003 0.000 0.971 181 K CA -0.838 55.455 56.287 0.009 0.000 0.834 181 K CB 1.767 34.199 32.500 -0.114 0.000 1.181 181 K HN 0.540 nan 8.250 nan 0.000 0.435 182 G N 0.595 109.374 108.800 -0.034 0.000 2.557 182 G HA2 0.243 4.203 3.960 0.000 0.000 0.302 182 G HA3 0.243 4.203 3.960 0.000 0.000 0.302 182 G C -1.874 173.005 174.900 -0.035 0.000 1.311 182 G CA -1.176 43.908 45.100 -0.027 0.000 1.030 182 G HN 0.330 nan 8.290 nan 0.000 0.509 183 P HA -0.011 nan 4.420 nan 0.000 0.220 183 P C 0.989 178.267 177.300 -0.036 0.000 1.148 183 P CA 1.226 64.310 63.100 -0.027 0.000 0.803 183 P CB 0.124 31.813 31.700 -0.018 0.000 0.782 184 D N -1.345 119.030 120.400 -0.042 0.000 2.363 184 D HA 0.038 4.679 4.640 0.000 0.000 0.226 184 D C 1.470 177.729 176.300 -0.068 0.000 1.020 184 D CA 0.774 54.745 54.000 -0.047 0.000 0.892 184 D CB -1.106 39.669 40.800 -0.042 0.000 0.900 184 D HN 0.219 nan 8.370 nan 0.000 0.531 185 G N -0.032 108.715 108.800 -0.088 0.000 2.162 185 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 185 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 185 G C 0.097 174.873 174.900 -0.208 0.000 0.976 185 G CA 0.339 45.358 45.100 -0.134 0.000 0.655 185 G HN 0.501 nan 8.290 nan 0.000 0.533 186 K N -0.388 119.912 120.400 -0.167 0.000 2.110 186 K HA 0.541 4.861 4.320 0.000 0.000 0.263 186 K C -0.050 176.439 176.600 -0.185 0.000 0.975 186 K CA -0.940 55.241 56.287 -0.178 0.000 0.895 186 K CB 0.875 33.332 32.500 -0.071 0.000 1.060 186 K HN 0.117 nan 8.250 nan 0.000 0.448 187 Y N 1.791 122.095 120.300 0.007 0.000 2.597 187 Y HA -0.039 4.511 4.550 -0.000 0.000 0.336 187 Y C 0.714 176.585 175.900 -0.048 0.000 1.216 187 Y CA 0.356 58.464 58.100 0.014 0.000 1.463 187 Y CB 0.293 38.787 38.460 0.056 0.000 1.303 187 Y HN 0.241 nan 8.280 nan 0.000 0.576 188 K N 2.421 122.872 120.400 0.085 0.000 2.249 188 K HA 0.098 4.418 4.320 0.000 0.000 0.280 188 K C -0.774 175.643 176.600 -0.305 0.000 1.033 188 K CA -0.553 55.616 56.287 -0.197 0.000 0.946 188 K CB 0.547 32.824 32.500 -0.372 0.000 1.005 188 K HN 0.533 nan 8.250 nan 0.000 0.469 189 D N 2.220 122.418 120.400 -0.337 0.000 2.217 189 D HA 0.193 4.833 4.640 0.000 0.000 0.243 189 D C -1.329 174.755 176.300 -0.360 0.000 1.054 189 D CA -0.388 53.474 54.000 -0.230 0.000 0.838 189 D CB 0.580 41.326 40.800 -0.090 0.000 1.162 189 D HN 0.235 nan 8.370 nan 0.000 0.472 190 Y N 1.183 121.511 120.300 0.048 0.000 2.377 190 Y HA 0.475 5.026 4.550 0.001 0.000 0.339 190 Y C 1.227 177.153 175.900 0.043 0.000 1.011 190 Y CA -0.915 57.215 58.100 0.050 0.000 1.093 190 Y CB 2.154 40.655 38.460 0.069 0.000 1.201 190 Y HN 0.480 nan 8.280 nan 0.000 0.455 191 A N 1.514 124.449 122.820 0.191 0.000 1.968 191 A HA 0.039 4.359 4.320 0.000 0.000 0.217 191 A C 0.953 178.606 177.584 0.116 0.000 1.169 191 A CA 1.707 53.814 52.037 0.116 0.000 0.638 191 A CB -0.506 18.545 19.000 0.085 0.000 0.812 191 A HN 0.718 nan 8.150 nan 0.000 0.446 192 T N -5.216 109.424 114.554 0.144 0.000 2.883 192 T HA 0.480 4.830 4.350 0.000 0.000 0.296 192 T C 0.588 175.366 174.700 0.129 0.000 1.117 192 T CA -0.170 61.997 62.100 0.111 0.000 1.006 192 T CB 1.013 69.933 68.868 0.086 0.000 1.191 192 T HN 0.139 nan 8.240 nan 0.000 0.508 193 L N 1.835 123.129 121.223 0.119 0.000 2.042 193 L HA 0.147 4.487 4.340 0.000 0.000 0.210 193 L C 2.771 179.799 176.870 0.264 0.000 1.076 193 L CA 2.664 57.610 54.840 0.176 0.000 0.749 193 L CB -1.362 40.764 42.059 0.111 0.000 0.893 193 L HN 0.957 nan 8.230 nan 0.000 0.432 194 A N -0.946 121.984 122.820 0.184 0.000 1.933 194 A HA -0.234 4.086 4.320 0.000 0.000 0.218 194 A C 2.168 179.762 177.584 0.017 0.000 1.175 194 A CA 1.819 53.926 52.037 0.117 0.000 0.628 194 A CB -0.646 18.391 19.000 0.061 0.000 0.814 194 A HN 0.625 nan 8.150 nan 0.000 0.444 195 E N 0.176 120.386 120.200 0.017 0.000 2.268 195 E HA -0.122 4.228 4.350 0.000 0.000 0.195 195 E C 2.151 178.549 176.600 -0.337 0.000 0.995 195 E CA 1.100 57.484 56.400 -0.027 0.000 0.836 195 E CB -0.117 29.657 29.700 0.123 0.000 0.763 195 E HN 0.820 nan 8.360 nan 0.000 0.491 196 S N -0.225 115.163 115.700 -0.520 0.000 2.489 196 S HA -0.152 4.318 4.470 0.000 0.000 0.228 196 S C 1.828 176.087 174.600 -0.568 0.000 0.995 196 S CA 0.203 57.770 58.200 -1.056 0.000 0.934 196 S CB -0.298 62.603 63.200 -0.497 0.000 0.771 196 S HN 0.379 nan 8.310 nan 0.000 0.522 197 Y N 2.939 122.896 120.300 -0.572 0.000 2.070 197 Y HA 0.040 4.590 4.550 0.000 0.000 0.279 197 Y C 2.533 178.087 175.900 -0.577 0.000 1.134 197 Y CA 1.580 59.162 58.100 -0.864 0.000 1.113 197 Y CB -1.146 36.688 38.460 -1.044 0.000 0.981 197 Y HN 0.255 nan 8.280 nan 0.000 0.487 198 G N -0.263 108.270 108.800 -0.444 0.000 2.446 198 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 198 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 198 G C 1.318 176.020 174.900 -0.330 0.000 1.168 198 G CA 1.232 46.091 45.100 -0.402 0.000 0.771 198 G HN 0.431 nan 8.290 nan 0.000 0.551 199 D N 0.059 120.327 120.400 -0.219 0.000 2.144 199 D HA -0.053 4.587 4.640 0.000 0.000 0.199 199 D C 2.750 178.985 176.300 -0.108 0.000 0.984 199 D CA 1.351 55.297 54.000 -0.089 0.000 0.834 199 D CB -0.497 40.348 40.800 0.075 0.000 0.955 199 D HN 0.228 nan 8.370 nan 0.000 0.465 200 T N 0.366 114.794 114.554 -0.210 0.000 2.777 200 T HA -0.079 4.271 4.350 0.000 0.000 0.266 200 T C 2.254 176.830 174.700 -0.207 0.000 1.040 200 T CA 0.604 62.625 62.100 -0.132 0.000 1.141 200 T CB -0.285 68.520 68.868 -0.106 0.000 0.868 200 T HN -0.033 nan 8.240 nan 0.000 0.444 201 V N 1.566 121.218 119.914 -0.435 0.000 2.332 201 V HA -0.269 3.851 4.120 0.000 0.000 0.248 201 V C 2.634 178.589 176.094 -0.231 0.000 1.055 201 V CA 2.031 64.091 62.300 -0.402 0.000 1.038 201 V CB -0.715 30.743 31.823 -0.608 0.000 0.651 201 V HN 0.495 nan 8.190 nan 0.000 0.450 202 Q N -0.290 119.400 119.800 -0.184 0.000 2.061 202 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 202 Q C 2.182 178.156 176.000 -0.043 0.000 0.984 202 Q CA 2.540 58.285 55.803 -0.096 0.000 0.846 202 Q CB -0.149 28.550 28.738 -0.066 0.000 0.902 202 Q HN 0.528 nan 8.270 nan 0.000 0.421 203 V N 0.609 120.523 119.914 -0.000 0.000 2.343 203 V HA -0.308 3.813 4.120 0.000 0.000 0.247 203 V C 2.349 178.483 176.094 0.067 0.000 1.051 203 V CA 2.036 64.394 62.300 0.096 0.000 1.036 203 V CB -0.596 31.349 31.823 0.204 0.000 0.654 203 V HN 0.462 nan 8.190 nan 0.000 0.451 204 M N -0.492 119.034 119.600 -0.124 0.000 2.106 204 M HA -0.236 4.244 4.480 0.000 0.000 0.259 204 M C 2.402 178.542 176.300 -0.267 0.000 1.068 204 M CA 1.973 56.979 55.300 -0.490 0.000 1.100 204 M CB -0.504 31.816 32.600 -0.466 0.000 1.351 204 M HN 0.192 nan 8.290 nan 0.000 0.404 205 R N -0.350 120.063 120.500 -0.145 0.000 2.189 205 R HA -0.095 4.245 4.340 0.000 0.000 0.223 205 R C 2.197 178.476 176.300 -0.034 0.000 1.092 205 R CA 1.707 57.755 56.100 -0.087 0.000 0.989 205 R CB -0.682 29.574 30.300 -0.073 0.000 0.876 205 R HN 0.550 nan 8.270 nan 0.000 0.457 206 T N -1.396 113.159 114.554 0.001 0.000 3.072 206 T HA 0.009 4.359 4.350 0.000 0.000 0.266 206 T C 1.181 175.924 174.700 0.070 0.000 1.127 206 T CA 0.518 62.643 62.100 0.043 0.000 1.107 206 T CB -0.207 68.704 68.868 0.072 0.000 0.910 206 T HN 0.320 nan 8.240 nan 0.000 0.513 207 L N -0.067 121.203 121.223 0.077 0.000 4.429 207 L HA -0.145 4.195 4.340 0.000 0.000 0.422 207 L C -0.351 176.661 176.870 0.237 0.000 1.149 207 L CA 0.699 55.620 54.840 0.134 0.000 0.972 207 L CB -2.903 39.200 42.059 0.073 0.000 2.059 207 L HN 0.367 nan 8.230 nan 0.000 0.870 208 T N 0.517 115.234 114.554 0.272 0.000 2.821 208 T HA 0.486 4.836 4.350 0.000 0.000 0.307 208 T C -2.240 172.551 174.700 0.152 0.000 1.034 208 T CA -1.180 61.029 62.100 0.183 0.000 0.953 208 T CB 1.611 70.543 68.868 0.106 0.000 0.968 208 T HN -0.117 nan 8.240 nan 0.000 0.462 209 P HA 0.139 nan 4.420 nan 0.000 0.271 209 P C 0.878 178.060 177.300 -0.197 0.000 1.216 209 P CA -0.275 62.545 63.100 -0.468 0.000 0.776 209 P CB 0.711 32.146 31.700 -0.442 0.000 0.881 210 S N 1.504 117.115 115.700 -0.149 0.000 2.414 210 S HA -0.032 4.439 4.470 0.000 0.000 0.227 210 S C 0.541 174.941 174.600 -0.332 0.000 1.022 210 S CA 0.698 58.858 58.200 -0.066 0.000 0.958 210 S CB -0.588 62.704 63.200 0.154 0.000 0.797 210 S HN 0.531 nan 8.310 nan 0.000 0.493 211 H N -0.513 118.446 119.070 -0.184 0.000 2.961 211 H HA 0.592 5.148 4.556 -0.000 0.000 0.371 211 H C -1.404 173.824 175.328 -0.167 0.000 1.190 211 H CA -0.971 54.979 56.048 -0.163 0.000 1.138 211 H CB 1.763 31.419 29.762 -0.177 0.000 1.816 211 H HN 0.142 nan 8.280 nan 0.000 0.551 212 I N 2.619 123.177 120.570 -0.019 0.000 2.497 212 I HA 0.228 4.399 4.170 0.000 0.000 0.284 212 I C -0.358 175.728 176.117 -0.051 0.000 1.060 212 I CA -0.954 60.326 61.300 -0.034 0.000 1.071 212 I CB 1.974 39.934 38.000 -0.066 0.000 1.216 212 I HN 0.241 nan 8.210 nan 0.000 0.442 213 V N 2.121 122.060 119.914 0.042 0.000 2.823 213 V HA 0.615 4.735 4.120 0.000 0.000 0.312 213 V C -0.761 175.481 176.094 0.246 0.000 1.072 213 V CA -0.700 61.616 62.300 0.027 0.000 0.937 213 V CB 2.064 33.903 31.823 0.026 0.000 1.013 213 V HN 0.337 nan 8.190 nan 0.000 0.430 214 F N 2.934 122.902 119.950 0.030 0.000 2.396 214 F HA 0.508 5.035 4.527 0.000 0.000 0.343 214 F C 1.157 176.997 175.800 0.067 0.000 1.104 214 F CA -0.714 57.313 58.000 0.045 0.000 1.161 214 F CB 0.132 39.129 39.000 -0.005 0.000 1.146 214 F HN 0.827 nan 8.300 nan 0.000 0.522 215 N N 1.616 120.511 118.700 0.325 0.000 2.716 215 N HA -0.185 4.555 4.740 0.000 0.000 0.250 215 N C 0.954 176.484 175.510 0.032 0.000 1.033 215 N CA 1.329 54.476 53.050 0.161 0.000 0.727 215 N CB -1.266 37.287 38.487 0.109 0.000 0.950 215 N HN 1.073 nan 8.380 nan 0.000 0.541 216 G N -1.874 106.908 108.800 -0.031 0.000 2.194 216 G HA2 -0.321 3.639 3.960 0.000 0.000 0.236 216 G HA3 -0.321 3.639 3.960 0.000 0.000 0.236 216 G C -0.014 174.822 174.900 -0.106 0.000 0.987 216 G CA 0.559 45.562 45.100 -0.161 0.000 0.635 216 G HN 0.755 nan 8.290 nan 0.000 0.520 217 K N -0.331 120.039 120.400 -0.049 0.000 2.598 217 K HA 0.475 4.795 4.320 0.000 0.000 0.271 217 K C -0.050 176.519 176.600 -0.052 0.000 0.947 217 K CA -0.656 55.592 56.287 -0.065 0.000 0.854 217 K CB 1.560 34.022 32.500 -0.064 0.000 1.401 217 K HN 0.302 nan 8.250 nan 0.000 0.415 218 V N 2.834 122.710 119.914 -0.062 0.000 2.644 218 V HA 0.122 4.242 4.120 0.000 0.000 0.305 218 V C 1.460 177.508 176.094 -0.076 0.000 1.053 218 V CA 1.893 64.148 62.300 -0.075 0.000 1.186 218 V CB 0.399 32.197 31.823 -0.040 0.000 0.895 218 V HN 1.086 nan 8.190 nan 0.000 0.490 219 G N 3.820 112.552 108.800 -0.114 0.000 2.155 219 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 219 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 219 G C 1.011 175.872 174.900 -0.064 0.000 0.983 219 G CA 0.553 45.589 45.100 -0.107 0.000 0.676 219 G HN 1.453 nan 8.290 nan 0.000 0.528 220 A N -0.454 122.346 122.820 -0.033 0.000 1.948 220 A HA 0.170 4.490 4.320 0.000 0.000 0.220 220 A C 1.832 179.422 177.584 0.011 0.000 1.177 220 A CA 1.699 53.737 52.037 0.002 0.000 0.636 220 A CB -0.179 18.841 19.000 0.033 0.000 0.815 220 A HN 1.012 nan 8.150 nan 0.000 0.449 221 L N 0.905 122.138 121.223 0.016 0.000 3.084 221 L HA 0.239 4.579 4.340 0.000 0.000 0.238 221 L C 0.249 177.104 176.870 -0.026 0.000 1.327 221 L CA -0.035 54.815 54.840 0.017 0.000 1.094 221 L CB -0.282 41.823 42.059 0.078 0.000 1.477 221 L HN 0.471 nan 8.230 nan 0.000 0.514 222 T N -4.352 110.180 114.554 -0.036 0.000 2.865 222 T HA 0.785 5.135 4.350 0.000 0.000 0.294 222 T C 0.594 175.334 174.700 0.067 0.000 1.119 222 T CA 0.043 62.138 62.100 -0.008 0.000 1.007 222 T CB 2.528 71.296 68.868 -0.167 0.000 1.225 222 T HN 0.332 nan 8.240 nan 0.000 0.515 223 G N 1.305 110.188 108.800 0.138 0.000 2.622 223 G HA2 -0.085 3.875 3.960 0.000 0.000 0.307 223 G HA3 -0.085 3.875 3.960 0.000 0.000 0.307 223 G C 1.323 176.263 174.900 0.066 0.000 1.226 223 G CA 1.272 46.427 45.100 0.092 0.000 0.997 223 G HN 1.935 nan 8.290 nan 0.000 0.551 224 A N -0.171 122.677 122.820 0.046 0.000 2.024 224 A HA -0.017 4.303 4.320 0.000 0.000 0.220 224 A C 1.896 179.502 177.584 0.037 0.000 1.164 224 A CA 2.184 54.244 52.037 0.039 0.000 0.643 224 A CB -0.389 18.630 19.000 0.032 0.000 0.806 224 A HN 0.666 nan 8.150 nan 0.000 0.451 225 N N -0.115 118.605 118.700 0.034 0.000 2.235 225 N HA 0.263 5.003 4.740 0.000 0.000 0.209 225 N C 0.418 175.935 175.510 0.011 0.000 1.122 225 N CA 0.410 53.474 53.050 0.023 0.000 0.845 225 N CB 0.229 38.726 38.487 0.018 0.000 1.004 225 N HN 0.450 nan 8.380 nan 0.000 0.499 226 A N 1.305 124.145 122.820 0.032 0.000 2.555 226 A HA 0.153 4.473 4.320 0.000 0.000 0.233 226 A C 0.732 178.282 177.584 -0.057 0.000 1.060 226 A CA 0.003 52.059 52.037 0.031 0.000 0.759 226 A CB 0.187 19.245 19.000 0.096 0.000 0.995 226 A HN 0.243 nan 8.150 nan 0.000 0.506 227 L N 1.208 122.333 121.223 -0.164 0.000 2.473 227 L HA 0.398 4.738 4.340 0.000 0.000 0.268 227 L C 1.015 177.786 176.870 -0.165 0.000 1.215 227 L CA 0.098 54.682 54.840 -0.426 0.000 0.823 227 L CB 0.308 41.887 42.059 -0.801 0.000 1.099 227 L HN 0.910 nan 8.230 nan 0.000 0.483 228 T N -1.029 113.507 114.554 -0.030 0.000 2.906 228 T HA 0.875 5.225 4.350 0.000 0.000 0.295 228 T C -0.596 174.183 174.700 0.132 0.000 1.061 228 T CA -0.526 61.608 62.100 0.057 0.000 1.000 228 T CB 2.358 71.276 68.868 0.084 0.000 1.103 228 T HN 0.891 nan 8.240 nan 0.000 0.486 229 A N 1.228 124.031 122.820 -0.029 0.000 2.515 229 A HA 0.899 5.219 4.320 0.000 0.000 0.299 229 A C -1.224 176.305 177.584 -0.091 0.000 1.179 229 A CA -1.045 50.969 52.037 -0.038 0.000 0.656 229 A CB 1.167 20.110 19.000 -0.095 0.000 1.306 229 A HN 0.891 nan 8.150 nan 0.000 0.459 230 K N -0.494 119.893 120.400 -0.023 0.000 2.435 230 K HA 0.637 4.957 4.320 0.000 0.000 0.251 230 K C -0.671 175.968 176.600 0.066 0.000 0.954 230 K CA -0.653 55.639 56.287 0.008 0.000 0.820 230 K CB 1.796 34.320 32.500 0.039 0.000 1.292 230 K HN 1.048 nan 8.250 nan 0.000 0.436 231 V N 1.915 121.878 119.914 0.082 0.000 2.681 231 V HA 0.218 4.338 4.120 0.000 0.000 0.306 231 V C 1.695 177.843 176.094 0.090 0.000 1.077 231 V CA 2.154 64.526 62.300 0.120 0.000 1.224 231 V CB -0.037 31.845 31.823 0.098 0.000 0.879 231 V HN 1.257 nan 8.190 nan 0.000 0.494 232 G N 3.411 112.258 108.800 0.079 0.000 2.213 232 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 232 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 232 G C 0.166 175.098 174.900 0.055 0.000 0.991 232 G CA 0.259 45.386 45.100 0.044 0.000 0.629 232 G HN 0.763 nan 8.290 nan 0.000 0.517 233 E N 1.076 121.336 120.200 0.099 0.000 2.266 233 E HA 0.565 4.915 4.350 0.000 0.000 0.277 233 E C -0.386 176.270 176.600 0.093 0.000 1.018 233 E CA -0.182 56.285 56.400 0.113 0.000 0.840 233 E CB 0.666 30.452 29.700 0.143 0.000 1.082 233 E HN 0.105 nan 8.360 nan 0.000 0.395 234 T N 3.368 117.946 114.554 0.041 0.000 2.767 234 T HA 0.332 4.682 4.350 0.000 0.000 0.284 234 T C -0.483 174.261 174.700 0.073 0.000 0.973 234 T CA -0.739 61.343 62.100 -0.030 0.000 0.996 234 T CB 0.859 69.623 68.868 -0.174 0.000 0.927 234 T HN 0.362 nan 8.240 nan 0.000 0.456 235 V N 2.473 122.442 119.914 0.092 0.000 2.483 235 V HA 0.749 4.869 4.120 0.000 0.000 0.295 235 V C -0.355 175.778 176.094 0.065 0.000 1.035 235 V CA -1.240 61.140 62.300 0.133 0.000 0.896 235 V CB 1.303 33.300 31.823 0.290 0.000 0.986 235 V HN 0.701 nan 8.190 nan 0.000 0.447 236 L N 5.574 126.773 121.223 -0.040 0.000 2.276 236 L HA 0.592 4.932 4.340 0.000 0.000 0.286 236 L C -0.577 176.245 176.870 -0.079 0.000 1.061 236 L CA -0.049 54.688 54.840 -0.171 0.000 0.807 236 L CB 0.837 42.473 42.059 -0.705 0.000 1.177 236 L HN 0.736 nan 8.230 nan 0.000 0.429 237 L N 7.140 128.361 121.223 -0.003 0.000 2.295 237 L HA 0.463 4.803 4.340 0.000 0.000 0.281 237 L C -0.490 176.433 176.870 0.089 0.000 1.018 237 L CA -0.380 54.470 54.840 0.016 0.000 0.841 237 L CB 1.101 43.126 42.059 -0.057 0.000 1.218 237 L HN 0.578 nan 8.230 nan 0.000 0.424 238 I N 2.464 123.061 120.570 0.045 0.000 2.371 238 I HA 0.191 4.361 4.170 0.000 0.000 0.290 238 I C -0.202 175.970 176.117 0.090 0.000 1.028 238 I CA -0.143 61.196 61.300 0.064 0.000 1.345 238 I CB 0.764 38.762 38.000 -0.005 0.000 1.407 238 I HN 0.528 nan 8.210 nan 0.000 0.501 239 H N 4.557 123.661 119.070 0.057 0.000 2.727 239 H HA 0.439 4.995 4.556 0.000 0.000 0.330 239 H C -0.704 174.591 175.328 -0.055 0.000 0.986 239 H CA -0.490 55.568 56.048 0.016 0.000 1.251 239 H CB 1.151 30.984 29.762 0.119 0.000 1.493 239 H HN 0.644 nan 8.280 nan 0.000 0.515 240 S N 4.603 120.260 115.700 -0.073 0.000 2.472 240 S HA 0.407 4.877 4.470 0.000 0.000 0.303 240 S C -0.646 173.857 174.600 -0.161 0.000 1.099 240 S CA -0.984 57.151 58.200 -0.109 0.000 1.077 240 S CB 2.182 65.269 63.200 -0.189 0.000 1.031 240 S HN 0.632 nan 8.310 nan 0.000 0.487 241 Q N 1.262 120.975 119.800 -0.144 0.000 2.444 241 Q HA 0.481 4.821 4.340 0.000 0.000 0.251 241 Q C 0.121 176.009 176.000 -0.186 0.000 0.939 241 Q CA -0.433 55.249 55.803 -0.201 0.000 0.740 241 Q CB 1.563 30.232 28.738 -0.114 0.000 1.308 241 Q HN 0.958 nan 8.270 nan 0.000 0.461 242 A N 3.173 125.848 122.820 -0.242 0.000 2.167 242 A HA -0.044 4.276 4.320 0.000 0.000 0.214 242 A C 1.221 178.716 177.584 -0.150 0.000 1.151 242 A CA 1.517 53.438 52.037 -0.193 0.000 0.735 242 A CB 0.147 19.013 19.000 -0.223 0.000 0.802 242 A HN 0.624 nan 8.150 nan 0.000 0.467 243 N N -1.829 116.806 118.700 -0.109 0.000 2.272 243 N HA 0.141 4.881 4.740 0.000 0.000 0.228 243 N C 0.198 175.700 175.510 -0.013 0.000 1.206 243 N CA 0.038 53.060 53.050 -0.047 0.000 0.855 243 N CB 0.544 39.037 38.487 0.011 0.000 1.248 243 N HN 0.331 nan 8.380 nan 0.000 0.476 244 R N 0.216 120.697 120.500 -0.030 0.000 2.668 244 R HA 0.257 4.597 4.340 0.000 0.000 0.272 244 R C -1.530 174.724 176.300 -0.076 0.000 1.019 244 R CA -0.628 55.465 56.100 -0.011 0.000 0.894 244 R CB 0.971 31.298 30.300 0.046 0.000 1.228 244 R HN 0.021 nan 8.270 nan 0.000 0.460 245 D N 1.326 121.674 120.400 -0.086 0.000 2.423 245 D HA 0.112 4.752 4.640 0.000 0.000 0.238 245 D C -0.149 176.036 176.300 -0.192 0.000 1.142 245 D CA 0.786 54.640 54.000 -0.244 0.000 0.884 245 D CB 1.564 42.291 40.800 -0.122 0.000 1.199 245 D HN 0.418 nan 8.370 nan 0.000 0.438 246 T N -0.138 114.220 114.554 -0.328 0.000 2.841 246 T HA 0.575 4.925 4.350 0.000 0.000 0.296 246 T C -1.344 173.215 174.700 -0.235 0.000 1.166 246 T CA -1.001 60.980 62.100 -0.198 0.000 1.007 246 T CB 1.077 69.862 68.868 -0.139 0.000 1.253 246 T HN 0.495 nan 8.240 nan 0.000 0.511 247 R N 1.895 122.301 120.500 -0.157 0.000 2.547 247 R HA 0.413 4.753 4.340 0.000 0.000 0.280 247 R C -3.171 172.904 176.300 -0.376 0.000 1.630 247 R CA -1.809 54.215 56.100 -0.127 0.000 1.470 247 R CB 0.718 31.060 30.300 0.070 0.000 1.178 247 R HN 0.310 nan 8.270 nan 0.000 0.591 248 P HA 0.052 nan 4.420 nan 0.000 0.269 248 P C -1.048 175.552 177.300 -1.166 0.000 1.209 248 P CA 0.095 62.570 63.100 -1.042 0.000 0.776 248 P CB 0.490 31.445 31.700 -1.240 0.000 0.876 249 H N 1.159 119.712 119.070 -0.862 0.000 3.029 249 H HA 0.562 5.118 4.556 0.000 0.000 0.358 249 H C -1.940 173.310 175.328 -0.130 0.000 1.129 249 H CA -0.863 54.895 56.048 -0.484 0.000 1.230 249 H CB 0.800 30.488 29.762 -0.125 0.000 1.827 249 H HN 0.182 nan 8.280 nan 0.000 0.530 250 L N 6.277 127.235 121.223 -0.443 0.000 2.276 250 L HA 0.450 4.790 4.340 0.000 0.000 0.286 250 L C -1.022 175.637 176.870 -0.353 0.000 1.024 250 L CA -0.309 54.462 54.840 -0.115 0.000 0.826 250 L CB 0.361 42.412 42.059 -0.014 0.000 1.211 250 L HN 0.645 nan 8.230 nan 0.000 0.422 251 I N 6.352 126.944 120.570 0.035 0.000 2.517 251 I HA 0.279 4.449 4.170 0.000 0.000 0.285 251 I C 1.373 177.578 176.117 0.146 0.000 1.106 251 I CA 0.671 62.074 61.300 0.171 0.000 1.402 251 I CB 0.334 38.499 38.000 0.275 0.000 1.399 251 I HN 0.923 nan 8.210 nan 0.000 0.535 252 G N 4.171 113.016 108.800 0.076 0.000 2.175 252 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 252 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 252 G C 0.275 175.288 174.900 0.189 0.000 0.982 252 G CA -0.134 45.010 45.100 0.072 0.000 0.641 252 G HN 0.993 nan 8.290 nan 0.000 0.527 253 G N -1.542 107.243 108.800 -0.026 0.000 3.243 253 G HA2 0.780 4.741 3.960 0.000 0.000 0.248 253 G HA3 0.780 4.741 3.960 0.000 0.000 0.248 253 G C -0.952 173.480 174.900 -0.779 0.000 1.267 253 G CA -0.258 44.646 45.100 -0.328 0.000 0.906 253 G HN 0.578 nan 8.290 nan 0.000 0.592 254 H N -2.516 116.148 119.070 -0.677 0.000 2.966 254 H HA 0.555 5.112 4.556 0.000 0.000 0.330 254 H C 0.008 175.197 175.328 -0.232 0.000 1.292 254 H CA -0.095 55.814 56.048 -0.231 0.000 1.127 254 H CB 1.831 31.573 29.762 -0.032 0.000 1.863 254 H HN 0.783 nan 8.280 nan 0.000 0.543 255 G N 0.320 109.133 108.800 0.023 0.000 2.475 255 G HA2 0.122 4.082 3.960 0.000 0.000 0.322 255 G HA3 0.122 4.082 3.960 0.000 0.000 0.322 255 G C -0.190 174.575 174.900 -0.225 0.000 1.044 255 G CA -0.345 44.528 45.100 -0.377 0.000 1.047 255 G HN 0.568 nan 8.290 nan 0.000 0.436 256 D N 2.007 122.340 120.400 -0.111 0.000 2.097 256 D HA -0.053 4.587 4.640 0.000 0.000 0.195 256 D C -0.020 175.889 176.300 -0.652 0.000 0.989 256 D CA 1.246 55.061 54.000 -0.308 0.000 0.827 256 D CB 0.220 40.896 40.800 -0.207 0.000 0.966 256 D HN 0.578 nan 8.370 nan 0.000 0.456 257 W N -0.400 120.757 121.300 -0.238 0.000 2.830 257 W HA 0.481 5.141 4.660 0.000 0.000 0.335 257 W C -1.257 174.962 176.519 -0.500 0.000 1.043 257 W CA -0.731 56.375 57.345 -0.398 0.000 1.239 257 W CB 1.717 30.937 29.460 -0.399 0.000 1.378 257 W HN -0.460 nan 8.180 nan 0.000 0.456 258 V N 2.758 122.456 119.914 -0.360 0.000 2.638 258 V HA 0.392 4.512 4.120 0.000 0.000 0.306 258 V C -0.849 175.047 176.094 -0.329 0.000 1.052 258 V CA -0.939 61.138 62.300 -0.372 0.000 0.885 258 V CB 1.942 33.428 31.823 -0.563 0.000 0.999 258 V HN 0.547 nan 8.190 nan 0.000 0.424 259 W N 4.102 125.399 121.300 -0.005 0.000 2.243 259 W HA 0.294 4.954 4.660 0.000 0.000 0.331 259 W C 1.261 177.770 176.519 -0.016 0.000 0.895 259 W CA -0.356 57.001 57.345 0.019 0.000 1.580 259 W CB 0.960 30.451 29.460 0.052 0.000 1.568 259 W HN 0.986 nan 8.180 nan 0.000 0.372 260 E N -0.210 120.082 120.200 0.153 0.000 2.150 260 E HA -0.192 4.159 4.350 0.000 0.000 0.193 260 E C 1.624 178.309 176.600 0.141 0.000 0.985 260 E CA 1.934 58.448 56.400 0.189 0.000 0.814 260 E CB -0.193 29.663 29.700 0.260 0.000 0.752 260 E HN 0.177 nan 8.360 nan 0.000 0.466 261 T N -3.237 111.382 114.554 0.107 0.000 3.113 261 T HA 0.296 4.646 4.350 0.000 0.000 0.256 261 T C 1.528 176.188 174.700 -0.067 0.000 1.131 261 T CA 0.254 62.375 62.100 0.034 0.000 1.074 261 T CB 0.304 69.196 68.868 0.041 0.000 0.944 261 T HN 0.483 nan 8.240 nan 0.000 0.516 262 G N 1.557 110.325 108.800 -0.053 0.000 2.137 262 G HA2 -0.184 3.776 3.960 0.000 0.000 0.237 262 G HA3 -0.184 3.776 3.960 0.000 0.000 0.237 262 G C -0.232 174.276 174.900 -0.654 0.000 1.002 262 G CA -0.229 44.699 45.100 -0.287 0.000 0.702 262 G HN 0.546 nan 8.290 nan 0.000 0.515 263 K N 0.071 120.216 120.400 -0.425 0.000 2.483 263 K HA 0.531 4.851 4.320 0.000 0.000 0.256 263 K C 0.408 176.843 176.600 -0.274 0.000 0.961 263 K CA -1.176 54.830 56.287 -0.469 0.000 0.873 263 K CB 0.780 33.137 32.500 -0.238 0.000 1.107 263 K HN -0.012 nan 8.250 nan 0.000 0.432 264 F N 0.857 120.620 119.950 -0.311 0.000 2.451 264 F HA -0.052 4.475 4.527 0.000 0.000 0.299 264 F C 1.987 177.746 175.800 -0.067 0.000 1.101 264 F CA 0.479 58.198 58.000 -0.468 0.000 1.436 264 F CB -0.602 38.065 39.000 -0.556 0.000 1.074 264 F HN 0.623 nan 8.300 nan 0.000 0.553 265 A N -0.680 122.230 122.820 0.151 0.000 2.168 265 A HA -0.045 4.276 4.320 0.000 0.000 0.215 265 A C 1.085 178.772 177.584 0.172 0.000 1.152 265 A CA 0.375 52.498 52.037 0.145 0.000 0.716 265 A CB -0.634 18.426 19.000 0.099 0.000 0.794 265 A HN 0.176 nan 8.150 nan 0.000 0.465 266 N N 1.176 120.014 118.700 0.231 0.000 2.509 266 N HA 0.310 5.051 4.740 0.000 0.000 0.287 266 N C -2.968 172.724 175.510 0.303 0.000 1.121 266 N CA -1.413 51.773 53.050 0.227 0.000 0.977 266 N CB 0.652 39.261 38.487 0.204 0.000 1.167 266 N HN 0.118 nan 8.380 nan 0.000 0.476 267 P HA 0.152 nan 4.420 nan 0.000 0.271 267 P C -2.475 174.761 177.300 -0.107 0.000 1.216 267 P CA -0.802 62.326 63.100 0.046 0.000 0.771 267 P CB -0.036 31.671 31.700 0.012 0.000 0.864 268 P HA 0.181 nan 4.420 nan 0.000 0.276 268 P C -0.357 176.858 177.300 -0.142 0.000 1.244 268 P CA -0.185 62.484 63.100 -0.719 0.000 0.801 268 P CB 0.969 31.823 31.700 -1.410 0.000 1.006 269 Q N 0.606 120.330 119.800 -0.127 0.000 2.227 269 Q HA 0.334 4.674 4.340 0.000 0.000 0.245 269 Q C 0.410 176.340 176.000 -0.116 0.000 0.926 269 Q CA -0.565 55.215 55.803 -0.038 0.000 0.895 269 Q CB 1.371 30.076 28.738 -0.056 0.000 1.230 269 Q HN 0.467 nan 8.270 nan 0.000 0.450 270 R N 0.339 120.676 120.500 -0.272 0.000 2.787 270 R HA 0.392 4.732 4.340 0.000 0.000 0.271 270 R C -0.763 175.306 176.300 -0.384 0.000 0.993 270 R CA -0.650 55.071 56.100 -0.632 0.000 0.993 270 R CB 1.032 30.628 30.300 -1.174 0.000 1.155 270 R HN 0.534 nan 8.270 nan 0.000 0.486 271 D N 0.197 120.362 120.400 -0.393 0.000 3.041 271 D HA -0.141 4.500 4.640 0.000 0.000 0.220 271 D C -0.301 175.972 176.300 -0.045 0.000 1.157 271 D CA 0.868 54.718 54.000 -0.250 0.000 0.876 271 D CB -1.028 39.615 40.800 -0.261 0.000 1.107 271 D HN 0.476 nan 8.370 nan 0.000 0.422 272 L N 1.105 122.325 121.223 -0.005 0.000 2.456 272 L HA 0.041 4.381 4.340 0.000 0.000 0.272 272 L C 2.244 179.318 176.870 0.341 0.000 1.189 272 L CA 0.301 55.236 54.840 0.158 0.000 0.846 272 L CB 0.462 42.630 42.059 0.182 0.000 1.111 272 L HN 0.129 nan 8.230 nan 0.000 0.475 273 E N 0.890 121.282 120.200 0.320 0.000 2.060 273 E HA 0.004 4.354 4.350 0.000 0.000 0.189 273 E C -0.169 176.670 176.600 0.399 0.000 0.974 273 E CA 0.569 57.156 56.400 0.311 0.000 0.808 273 E CB 0.242 30.072 29.700 0.216 0.000 0.768 273 E HN 0.611 nan 8.360 nan 0.000 0.453 274 T N 0.663 115.410 114.554 0.321 0.000 2.952 274 T HA 0.436 4.786 4.350 0.000 0.000 0.305 274 T C -1.481 173.399 174.700 0.300 0.000 1.064 274 T CA -0.875 61.311 62.100 0.144 0.000 1.008 274 T CB 1.103 69.951 68.868 -0.033 0.000 1.078 274 T HN 0.394 nan 8.240 nan 0.000 0.459 275 W N 1.500 122.854 121.300 0.090 0.000 3.164 275 W HA 0.886 5.546 4.660 0.000 0.000 0.325 275 W C -1.542 175.078 176.519 0.168 0.000 1.228 275 W CA -1.407 56.001 57.345 0.104 0.000 1.024 275 W CB 0.714 30.225 29.460 0.085 0.000 1.534 275 W HN 0.487 nan 8.180 nan 0.000 0.614 276 F N 2.518 122.588 119.950 0.200 0.000 2.536 276 F HA 0.515 5.042 4.527 0.000 0.000 0.322 276 F C -1.106 174.741 175.800 0.077 0.000 1.144 276 F CA -1.903 56.129 58.000 0.054 0.000 0.924 276 F CB 0.960 39.989 39.000 0.048 0.000 1.181 276 F HN 0.124 nan 8.300 nan 0.000 0.438 277 I N 6.186 126.515 120.570 -0.403 0.000 2.328 277 I HA 0.345 4.515 4.170 0.000 0.000 0.287 277 I C 0.191 175.931 176.117 -0.627 0.000 1.012 277 I CA -0.615 60.481 61.300 -0.340 0.000 1.195 277 I CB 1.127 38.995 38.000 -0.220 0.000 1.350 277 I HN 0.527 nan 8.210 nan 0.000 0.464 278 R N 3.390 123.624 120.500 -0.443 0.000 2.489 278 R HA 0.267 4.607 4.340 0.000 0.000 0.287 278 R C 0.880 177.055 176.300 -0.208 0.000 1.053 278 R CA -0.092 55.803 56.100 -0.342 0.000 1.036 278 R CB 0.350 30.599 30.300 -0.085 0.000 0.966 278 R HN 0.823 nan 8.270 nan 0.000 0.432 279 G N 0.977 109.675 108.800 -0.170 0.000 2.178 279 G HA2 0.272 4.233 3.960 0.000 0.000 0.244 279 G HA3 0.272 4.233 3.960 0.000 0.000 0.244 279 G C 0.858 175.737 174.900 -0.035 0.000 1.213 279 G CA 0.273 45.319 45.100 -0.090 0.000 0.912 279 G HN 0.841 nan 8.290 nan 0.000 0.474 280 G N 0.299 109.088 108.800 -0.019 0.000 2.142 280 G HA2 0.134 4.094 3.960 0.000 0.000 0.225 280 G HA3 0.134 4.094 3.960 0.000 0.000 0.225 280 G C 0.340 175.339 174.900 0.165 0.000 1.015 280 G CA 0.723 45.883 45.100 0.100 0.000 0.716 280 G HN 2.247 nan 8.290 nan 0.000 0.508 281 S N -1.700 114.021 115.700 0.035 0.000 2.625 281 S HA 0.964 5.434 4.470 0.000 0.000 0.271 281 S C -0.456 174.119 174.600 -0.043 0.000 1.161 281 S CA 0.227 58.443 58.200 0.025 0.000 0.820 281 S CB 2.049 65.245 63.200 -0.006 0.000 1.137 281 S HN 2.005 nan 8.310 nan 0.000 0.470 282 A N 0.221 123.003 122.820 -0.063 0.000 2.355 282 A HA 0.953 5.273 4.320 0.000 0.000 0.317 282 A C 0.198 177.741 177.584 -0.069 0.000 1.094 282 A CA -0.377 51.623 52.037 -0.062 0.000 0.764 282 A CB 1.173 20.124 19.000 -0.081 0.000 1.230 282 A HN 1.632 nan 8.150 nan 0.000 0.448 283 G N -0.499 108.318 108.800 0.029 0.000 2.685 283 G HA2 0.836 4.796 3.960 0.000 0.000 0.298 283 G HA3 0.836 4.796 3.960 0.000 0.000 0.298 283 G C -0.701 174.284 174.900 0.143 0.000 1.277 283 G CA -0.171 44.978 45.100 0.081 0.000 0.986 283 G HN 1.796 nan 8.290 nan 0.000 0.487 284 A N -1.066 121.874 122.820 0.201 0.000 2.427 284 A HA 0.890 5.210 4.320 0.000 0.000 0.298 284 A C -0.473 177.262 177.584 0.252 0.000 1.036 284 A CA -0.004 52.184 52.037 0.250 0.000 0.701 284 A CB 1.556 20.744 19.000 0.314 0.000 1.250 284 A HN 2.094 nan 8.150 nan 0.000 0.412 285 A N 2.171 125.067 122.820 0.127 0.000 2.371 285 A HA 0.765 5.085 4.320 0.000 0.000 0.311 285 A C -0.963 176.644 177.584 0.037 0.000 1.068 285 A CA -0.416 51.571 52.037 -0.083 0.000 0.744 285 A CB 0.885 19.596 19.000 -0.482 0.000 1.239 285 A HN 0.848 nan 8.150 nan 0.000 0.435 286 L N 1.893 123.157 121.223 0.068 0.000 2.309 286 L HA 0.573 4.913 4.340 0.000 0.000 0.282 286 L C -0.939 175.966 176.870 0.059 0.000 1.036 286 L CA -0.634 54.264 54.840 0.096 0.000 0.806 286 L CB 1.425 43.599 42.059 0.193 0.000 1.220 286 L HN 0.780 nan 8.230 nan 0.000 0.429 287 Y N 1.068 121.273 120.300 -0.159 0.000 2.433 287 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 287 Y C -0.619 175.074 175.900 -0.345 0.000 1.026 287 Y CA -0.816 57.108 58.100 -0.293 0.000 1.037 287 Y CB 2.061 40.264 38.460 -0.428 0.000 1.245 287 Y HN 0.463 nan 8.280 nan 0.000 0.443 288 T N 7.301 121.322 114.554 -0.888 0.000 2.733 288 T HA 0.355 4.705 4.350 0.000 0.000 0.294 288 T C -0.602 173.479 174.700 -1.032 0.000 0.956 288 T CA -0.203 61.480 62.100 -0.696 0.000 0.987 288 T CB -0.361 68.283 68.868 -0.373 0.000 0.920 288 T HN 0.339 nan 8.240 nan 0.000 0.470 289 F N 2.576 122.246 119.950 -0.466 0.000 2.529 289 F HA 0.225 4.752 4.527 0.000 0.000 0.365 289 F C 1.661 177.368 175.800 -0.156 0.000 1.102 289 F CA 0.057 57.895 58.000 -0.271 0.000 1.271 289 F CB 0.761 39.709 39.000 -0.087 0.000 1.120 289 F HN 0.496 nan 8.300 nan 0.000 0.579 290 K N 0.960 121.431 120.400 0.119 0.000 2.412 290 K HA 0.164 4.484 4.320 0.000 0.000 0.202 290 K C -0.153 176.490 176.600 0.073 0.000 1.102 290 K CA 0.086 56.404 56.287 0.053 0.000 1.027 290 K CB 0.702 33.198 32.500 -0.006 0.000 0.931 290 K HN 0.511 nan 8.250 nan 0.000 0.557 291 Q N 0.911 120.848 119.800 0.228 0.000 2.372 291 Q HA 0.357 4.697 4.340 0.000 0.000 0.273 291 Q C -2.727 173.498 176.000 0.376 0.000 1.078 291 Q CA -2.051 53.850 55.803 0.164 0.000 0.806 291 Q CB 2.491 31.249 28.738 0.034 0.000 1.332 291 Q HN -0.024 nan 8.270 nan 0.000 0.435 292 P HA 0.555 nan 4.420 nan 0.000 0.278 292 P C -0.018 177.491 177.300 0.348 0.000 1.266 292 P CA 0.231 63.518 63.100 0.312 0.000 0.807 292 P CB 1.161 33.012 31.700 0.250 0.000 1.094 293 G N -1.468 107.478 108.800 0.243 0.000 2.343 293 G HA2 0.035 3.996 3.960 0.000 0.000 0.562 293 G HA3 0.035 3.996 3.960 0.000 0.000 0.562 293 G C -1.597 173.392 174.900 0.148 0.000 1.269 293 G CA -0.627 44.559 45.100 0.144 0.000 1.011 293 G HN 0.411 nan 8.290 nan 0.000 0.498 294 V N 1.261 121.200 119.914 0.040 0.000 2.364 294 V HA 0.551 4.671 4.120 0.000 0.000 0.272 294 V C -0.367 175.754 176.094 0.045 0.000 1.036 294 V CA -0.545 61.791 62.300 0.059 0.000 0.880 294 V CB 0.454 32.241 31.823 -0.061 0.000 0.991 294 V HN 0.566 nan 8.190 nan 0.000 0.460 295 Y N 2.478 122.827 120.300 0.082 0.000 2.335 295 Y HA 0.687 5.237 4.550 0.000 0.000 0.323 295 Y C 0.624 176.637 175.900 0.189 0.000 1.224 295 Y CA -0.614 57.581 58.100 0.158 0.000 1.241 295 Y CB 1.316 39.925 38.460 0.250 0.000 1.235 295 Y HN 0.671 nan 8.280 nan 0.000 0.492 296 A N 2.074 125.110 122.820 0.359 0.000 2.305 296 A HA 0.539 4.859 4.320 0.000 0.000 0.322 296 A C -1.961 175.854 177.584 0.385 0.000 1.187 296 A CA -0.521 51.743 52.037 0.378 0.000 0.825 296 A CB 0.224 19.398 19.000 0.290 0.000 1.164 296 A HN 0.666 nan 8.150 nan 0.000 0.498 297 Y N 3.626 124.067 120.300 0.235 0.000 2.328 297 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 297 Y C -1.036 175.036 175.900 0.287 0.000 0.958 297 Y CA -1.347 56.881 58.100 0.214 0.000 1.167 297 Y CB 1.176 39.759 38.460 0.204 0.000 1.151 297 Y HN 0.774 nan 8.280 nan 0.000 0.470 298 L N 2.973 124.061 121.223 -0.224 0.000 2.568 298 L HA 0.573 4.913 4.340 0.000 0.000 0.257 298 L C -1.189 175.563 176.870 -0.196 0.000 1.024 298 L CA -1.291 53.458 54.840 -0.151 0.000 0.854 298 L CB 1.215 43.125 42.059 -0.247 0.000 1.460 298 L HN 0.548 nan 8.230 nan 0.000 0.409 299 N N 0.473 119.104 118.700 -0.115 0.000 2.420 299 N HA 0.047 4.787 4.740 0.000 0.000 0.262 299 N C 0.117 175.559 175.510 -0.113 0.000 1.144 299 N CA 0.251 53.231 53.050 -0.116 0.000 0.952 299 N CB 0.201 38.651 38.487 -0.062 0.000 1.081 299 N HN 0.799 nan 8.380 nan 0.000 0.480 300 H N 3.129 122.107 119.070 -0.153 0.000 2.592 300 H HA 0.063 4.619 4.556 0.000 0.000 0.291 300 H C -0.337 174.941 175.328 -0.082 0.000 1.052 300 H CA -0.009 55.960 56.048 -0.132 0.000 1.175 300 H CB -0.128 29.507 29.762 -0.211 0.000 1.378 300 H HN 0.523 nan 8.280 nan 0.000 0.576 301 N N 1.486 120.211 118.700 0.042 0.000 2.415 301 N HA -0.014 4.726 4.740 0.000 0.000 0.246 301 N C 1.069 176.566 175.510 -0.021 0.000 1.078 301 N CA -0.145 52.922 53.050 0.030 0.000 0.942 301 N CB 0.452 38.950 38.487 0.020 0.000 1.140 301 N HN 0.348 nan 8.380 nan 0.000 0.501 302 L N 3.853 125.068 121.223 -0.012 0.000 2.275 302 L HA -0.067 4.273 4.340 0.000 0.000 0.215 302 L C 1.927 178.856 176.870 0.099 0.000 1.119 302 L CA 0.665 55.524 54.840 0.031 0.000 0.790 302 L CB -0.098 41.973 42.059 0.021 0.000 0.919 302 L HN 0.570 nan 8.230 nan 0.000 0.443 303 I N -0.163 120.427 120.570 0.034 0.000 2.202 303 I HA -0.257 3.914 4.170 0.000 0.000 0.242 303 I C 2.392 178.500 176.117 -0.014 0.000 1.091 303 I CA 1.361 62.673 61.300 0.020 0.000 1.368 303 I CB -0.346 37.655 38.000 0.001 0.000 1.058 303 I HN 0.238 nan 8.210 nan 0.000 0.410 304 E N 1.077 121.254 120.200 -0.040 0.000 2.118 304 E HA -0.231 4.119 4.350 0.000 0.000 0.195 304 E C 2.292 178.800 176.600 -0.152 0.000 0.992 304 E CA 1.366 57.718 56.400 -0.081 0.000 0.804 304 E CB -0.187 29.474 29.700 -0.064 0.000 0.741 304 E HN 0.553 nan 8.360 nan 0.000 0.458 305 A N 0.691 123.399 122.820 -0.188 0.000 1.832 305 A HA -0.107 4.213 4.320 0.000 0.000 0.214 305 A C 1.856 179.199 177.584 -0.402 0.000 1.204 305 A CA 1.092 52.898 52.037 -0.385 0.000 0.606 305 A CB -0.696 18.011 19.000 -0.489 0.000 0.849 305 A HN 0.157 nan 8.150 nan 0.000 0.445 306 F N -0.226 119.635 119.950 -0.148 0.000 2.270 306 F HA 0.038 4.565 4.527 -0.000 0.000 0.295 306 F C 2.563 178.303 175.800 -0.100 0.000 1.087 306 F CA 1.210 59.140 58.000 -0.115 0.000 1.365 306 F CB 0.037 38.980 39.000 -0.095 0.000 1.056 306 F HN 0.150 nan 8.300 nan 0.000 0.506 307 E N 0.020 120.264 120.200 0.073 0.000 2.086 307 E HA 0.050 4.400 4.350 0.000 0.000 0.190 307 E C 2.247 178.813 176.600 -0.056 0.000 0.975 307 E CA 0.878 57.283 56.400 0.007 0.000 0.813 307 E CB -0.161 29.537 29.700 -0.003 0.000 0.768 307 E HN 0.360 nan 8.360 nan 0.000 0.457 308 L N -1.299 119.871 121.223 -0.089 0.000 2.513 308 L HA 0.261 4.601 4.340 0.000 0.000 0.222 308 L C 1.363 178.158 176.870 -0.124 0.000 1.096 308 L CA 0.644 55.410 54.840 -0.124 0.000 0.857 308 L CB 0.377 42.364 42.059 -0.120 0.000 1.026 308 L HN 0.253 nan 8.230 nan 0.000 0.469 309 G N 0.020 108.711 108.800 -0.181 0.000 2.205 309 G HA2 -0.168 3.792 3.960 0.000 0.000 0.180 309 G HA3 -0.168 3.792 3.960 0.000 0.000 0.180 309 G C 0.441 175.074 174.900 -0.444 0.000 1.004 309 G CA -0.142 44.816 45.100 -0.236 0.000 0.670 309 G HN 0.292 nan 8.290 nan 0.000 0.496 310 A N 0.229 122.734 122.820 -0.525 0.000 3.063 310 A HA 0.863 5.183 4.320 0.000 0.000 0.263 310 A C 0.722 177.547 177.584 -1.265 0.000 1.736 310 A CA 1.258 52.733 52.037 -0.936 0.000 1.408 310 A CB -0.767 17.963 19.000 -0.450 0.000 1.108 310 A HN 2.094 nan 8.150 nan 0.000 0.621 311 A N -0.060 121.983 122.820 -1.295 0.000 2.566 311 A HA 0.813 5.133 4.320 0.000 0.000 0.297 311 A C -0.084 177.255 177.584 -0.409 0.000 1.059 311 A CA 0.074 51.666 52.037 -0.742 0.000 0.691 311 A CB 0.956 19.556 19.000 -0.667 0.000 1.282 311 A HN 1.477 nan 8.150 nan 0.000 0.401 312 G N -0.248 108.564 108.800 0.021 0.000 2.949 312 G HA2 0.699 4.659 3.960 0.000 0.000 0.285 312 G HA3 0.699 4.659 3.960 0.000 0.000 0.285 312 G C -1.317 173.641 174.900 0.097 0.000 1.395 312 G CA -0.558 44.568 45.100 0.043 0.000 0.901 312 G HN 0.852 nan 8.290 nan 0.000 0.519 313 H N -1.288 117.865 119.070 0.138 0.000 2.622 313 H HA 0.577 5.133 4.556 -0.000 0.000 0.363 313 H C -0.659 174.726 175.328 0.095 0.000 1.151 313 H CA -0.733 55.392 56.048 0.127 0.000 1.184 313 H CB 2.689 32.502 29.762 0.085 0.000 1.643 313 H HN 0.205 nan 8.280 nan 0.000 0.531 314 I N 2.252 122.980 120.570 0.263 0.000 2.418 314 I HA 0.229 4.399 4.170 0.000 0.000 0.287 314 I C -0.534 175.644 176.117 0.102 0.000 1.008 314 I CA -0.664 60.701 61.300 0.108 0.000 1.104 314 I CB 1.861 39.903 38.000 0.070 0.000 1.264 314 I HN 0.337 nan 8.210 nan 0.000 0.438 315 K N 6.153 126.570 120.400 0.029 0.000 2.263 315 K HA 0.603 4.923 4.320 0.000 0.000 0.272 315 K C -1.347 175.229 176.600 -0.041 0.000 1.033 315 K CA -0.435 55.870 56.287 0.031 0.000 0.884 315 K CB 1.384 33.904 32.500 0.034 0.000 1.107 315 K HN 0.434 nan 8.250 nan 0.000 0.460 316 V N 3.144 123.044 119.914 -0.023 0.000 2.409 316 V HA 0.164 4.284 4.120 0.000 0.000 0.291 316 V C -0.378 175.722 176.094 0.009 0.000 1.020 316 V CA -0.914 61.314 62.300 -0.120 0.000 0.848 316 V CB 1.567 33.224 31.823 -0.277 0.000 0.990 316 V HN 0.742 nan 8.190 nan 0.000 0.430 317 E N 2.274 122.475 120.200 0.002 0.000 2.349 317 E HA 0.796 5.146 4.350 0.000 0.000 0.262 317 E C 0.575 177.214 176.600 0.066 0.000 1.088 317 E CA 0.157 56.583 56.400 0.043 0.000 0.899 317 E CB 1.690 31.411 29.700 0.035 0.000 1.044 317 E HN 1.549 nan 8.360 nan 0.000 0.420 318 G N -0.258 108.592 108.800 0.085 0.000 2.325 318 G HA2 0.141 4.101 3.960 0.000 0.000 0.285 318 G HA3 0.141 4.101 3.960 0.000 0.000 0.285 318 G C -1.034 173.939 174.900 0.122 0.000 1.303 318 G CA -0.644 44.511 45.100 0.092 0.000 0.970 318 G HN 0.505 nan 8.290 nan 0.000 0.490 319 K N 0.160 120.630 120.400 0.116 0.000 2.213 319 K HA 0.444 4.764 4.320 0.000 0.000 0.270 319 K C 0.028 176.734 176.600 0.176 0.000 1.002 319 K CA -0.624 55.748 56.287 0.141 0.000 0.868 319 K CB 1.386 33.945 32.500 0.099 0.000 1.093 319 K HN 0.621 nan 8.250 nan 0.000 0.454 320 W N 3.828 125.161 121.300 0.054 0.000 2.193 320 W HA 0.070 4.730 4.660 0.000 0.000 0.338 320 W C 0.001 176.553 176.519 0.055 0.000 1.310 320 W CA 0.355 57.735 57.345 0.058 0.000 1.243 320 W CB 0.425 29.912 29.460 0.044 0.000 1.165 320 W HN 0.556 nan 8.180 nan 0.000 0.566 321 N N 4.458 122.714 118.700 -0.741 0.000 2.511 321 N HA 0.028 4.768 4.740 0.000 0.000 0.249 321 N C 0.205 175.417 175.510 -0.498 0.000 0.971 321 N CA -0.125 52.652 53.050 -0.456 0.000 0.938 321 N CB 0.703 38.982 38.487 -0.348 0.000 1.131 321 N HN 0.322 nan 8.380 nan 0.000 0.505 322 D N 2.225 122.580 120.400 -0.075 0.000 2.269 322 D HA -0.070 4.570 4.640 0.000 0.000 0.208 322 D C 0.462 176.791 176.300 0.048 0.000 0.963 322 D CA 0.917 54.993 54.000 0.126 0.000 0.864 322 D CB 0.420 41.341 40.800 0.202 0.000 0.936 322 D HN 0.623 nan 8.370 nan 0.000 0.505 323 D N -0.353 120.037 120.400 -0.017 0.000 2.117 323 D HA -0.065 4.575 4.640 0.000 0.000 0.198 323 D C 2.100 178.383 176.300 -0.028 0.000 0.982 323 D CA 0.548 54.540 54.000 -0.013 0.000 0.828 323 D CB -0.008 40.779 40.800 -0.022 0.000 0.967 323 D HN 0.170 nan 8.370 nan 0.000 0.464 324 L N -0.919 120.250 121.223 -0.089 0.000 2.072 324 L HA 0.080 4.420 4.340 0.000 0.000 0.205 324 L C 0.900 177.749 176.870 -0.035 0.000 1.079 324 L CA 0.608 55.397 54.840 -0.084 0.000 0.752 324 L CB 0.010 41.978 42.059 -0.152 0.000 0.906 324 L HN 0.131 nan 8.230 nan 0.000 0.436 325 M N -0.588 118.993 119.600 -0.031 0.000 2.325 325 M HA 0.314 4.794 4.480 0.000 0.000 0.285 325 M C -1.699 174.827 176.300 0.376 0.000 1.119 325 M CA -0.518 54.881 55.300 0.166 0.000 0.959 325 M CB 2.125 34.872 32.600 0.245 0.000 1.737 325 M HN -0.221 nan 8.290 nan 0.000 0.486 326 K N 3.009 123.579 120.400 0.283 0.000 2.513 326 K HA 0.305 4.625 4.320 0.000 0.000 0.251 326 K C -1.411 175.280 176.600 0.151 0.000 0.939 326 K CA -0.509 55.933 56.287 0.259 0.000 0.793 326 K CB 2.400 35.009 32.500 0.183 0.000 1.241 326 K HN 0.818 nan 8.250 nan 0.000 0.431 327 Q N 6.036 125.894 119.800 0.096 0.000 2.381 327 Q HA 0.071 4.411 4.340 0.000 0.000 0.243 327 Q C 0.750 176.770 176.000 0.034 0.000 1.154 327 Q CA -0.314 55.512 55.803 0.038 0.000 0.899 327 Q CB 0.442 29.168 28.738 -0.019 0.000 1.396 327 Q HN 0.630 nan 8.270 nan 0.000 0.485 328 I N 2.299 122.893 120.570 0.040 0.000 2.202 328 I HA -0.133 4.037 4.170 0.000 0.000 0.242 328 I C 0.482 176.610 176.117 0.018 0.000 1.091 328 I CA 1.477 62.796 61.300 0.032 0.000 1.368 328 I CB -0.467 37.553 38.000 0.033 0.000 1.058 328 I HN 0.490 nan 8.210 nan 0.000 0.410 329 K N 1.117 121.524 120.400 0.013 0.000 2.545 329 K HA 0.548 4.868 4.320 0.000 0.000 0.252 329 K C -0.605 175.993 176.600 -0.002 0.000 0.948 329 K CA -0.444 55.846 56.287 0.005 0.000 0.827 329 K CB 2.368 34.872 32.500 0.005 0.000 1.128 329 K HN 0.000 nan 8.250 nan 0.000 0.429 330 A N 4.059 126.873 122.820 -0.010 0.000 2.466 330 A HA 0.328 4.648 4.320 0.000 0.000 0.238 330 A C -1.912 175.664 177.584 -0.014 0.000 1.074 330 A CA -0.702 51.324 52.037 -0.018 0.000 0.774 330 A CB -0.710 18.275 19.000 -0.025 0.000 1.015 330 A HN 0.402 nan 8.150 nan 0.000 0.498 331 P HA 0.308 nan 4.420 nan 0.000 0.260 331 P C -0.351 176.941 177.300 -0.013 0.000 1.172 331 P CA 1.169 64.261 63.100 -0.014 0.000 0.760 331 P CB 0.376 32.065 31.700 -0.018 0.000 0.773 332 A N 4.206 127.020 122.820 -0.010 0.000 2.612 332 A HA 0.658 4.978 4.320 0.000 0.000 0.293 332 A C -2.748 174.831 177.584 -0.008 0.000 1.075 332 A CA -1.218 50.813 52.037 -0.009 0.000 0.680 332 A CB -0.202 18.793 19.000 -0.007 0.000 1.279 332 A HN 0.350 nan 8.150 nan 0.000 0.411 333 P HA 0.311 nan 4.420 nan 0.000 0.265 333 P C -0.515 176.782 177.300 -0.005 0.000 1.187 333 P CA 0.140 63.236 63.100 -0.006 0.000 0.766 333 P CB 0.088 31.784 31.700 -0.006 0.000 0.820 334 I N 4.152 124.719 120.570 -0.005 0.000 2.668 334 I HA 0.023 4.193 4.170 0.000 0.000 0.285 334 I C -1.079 175.036 176.117 -0.003 0.000 1.168 334 I CA -1.233 60.065 61.300 -0.004 0.000 1.424 334 I CB -0.477 37.520 38.000 -0.004 0.000 1.377 334 I HN 0.401 nan 8.210 nan 0.000 0.560 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.001 0.000 0.726