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 2jfc_1_F DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGLSGTLMVL 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 APIPR 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 0.000 176.222 176.300 -0.130 0.000 2.045 2 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 2 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 3 A N 2.607 125.260 122.820 -0.278 0.000 1.997 3 A HA -0.237 4.083 4.320 0.000 0.000 0.221 3 A C 1.693 179.101 177.584 -0.293 0.000 1.172 3 A CA 1.965 53.663 52.037 -0.565 0.000 0.645 3 A CB -0.218 18.094 19.000 -1.147 0.000 0.813 3 A HN 0.530 nan 8.150 nan 0.000 0.454 4 D N -0.651 119.662 120.400 -0.145 0.000 2.158 4 D HA -0.061 4.579 4.640 0.000 0.000 0.197 4 D C 2.115 178.434 176.300 0.033 0.000 0.995 4 D CA 2.220 56.209 54.000 -0.018 0.000 0.846 4 D CB -0.102 40.676 40.800 -0.037 0.000 0.941 4 D HN 0.579 nan 8.370 nan 0.000 0.456 5 K N -0.184 120.206 120.400 -0.016 0.000 2.404 5 K HA 0.224 4.544 4.320 0.000 0.000 0.194 5 K C 0.901 177.505 176.600 0.007 0.000 1.023 5 K CA 0.037 56.323 56.287 -0.003 0.000 1.094 5 K CB -0.600 31.890 32.500 -0.017 0.000 0.841 5 K HN 0.151 nan 8.250 nan 0.000 0.523 6 L N 1.095 122.310 121.223 -0.014 0.000 2.439 6 L HA 0.311 4.651 4.340 0.000 0.000 0.261 6 L C -2.249 174.640 176.870 0.033 0.000 1.153 6 L CA -2.281 52.538 54.840 -0.035 0.000 0.808 6 L CB 1.264 43.251 42.059 -0.121 0.000 1.126 6 L HN 0.063 nan 8.230 nan 0.000 0.460 7 P HA 0.070 nan 4.420 nan 0.000 0.268 7 P C -1.109 176.193 177.300 0.003 0.000 1.205 7 P CA 0.168 63.298 63.100 0.050 0.000 0.771 7 P CB 0.336 32.040 31.700 0.006 0.000 0.858 8 H N 0.824 119.854 119.070 -0.066 0.000 2.469 8 H HA 0.447 5.004 4.556 0.000 0.000 0.342 8 H C -0.285 174.990 175.328 -0.088 0.000 1.115 8 H CA -0.406 55.593 56.048 -0.082 0.000 1.204 8 H CB 1.562 31.273 29.762 -0.085 0.000 1.492 8 H HN 0.324 nan 8.280 nan 0.000 0.499 9 T N 3.074 117.604 114.554 -0.039 0.000 2.886 9 T HA 0.276 4.626 4.350 0.000 0.000 0.292 9 T C -0.211 174.388 174.700 -0.169 0.000 1.012 9 T CA -1.068 60.980 62.100 -0.088 0.000 0.982 9 T CB 2.066 70.874 68.868 -0.100 0.000 1.018 9 T HN 0.389 nan 8.240 nan 0.000 0.451 10 K N 1.546 121.851 120.400 -0.159 0.000 2.172 10 K HA 0.661 4.982 4.320 0.000 0.000 0.276 10 K C -0.827 175.607 176.600 -0.277 0.000 1.013 10 K CA -0.718 55.437 56.287 -0.220 0.000 0.913 10 K CB 1.467 33.887 32.500 -0.134 0.000 1.055 10 K HN 0.266 nan 8.250 nan 0.000 0.461 11 V N 2.633 122.278 119.914 -0.448 0.000 2.459 11 V HA 0.192 4.312 4.120 0.000 0.000 0.295 11 V C -0.275 175.665 176.094 -0.256 0.000 1.029 11 V CA -0.744 61.298 62.300 -0.430 0.000 0.874 11 V CB 1.997 33.377 31.823 -0.739 0.000 0.985 11 V HN 0.780 nan 8.190 nan 0.000 0.438 12 T N 6.856 121.324 114.554 -0.143 0.000 2.729 12 T HA 0.475 4.825 4.350 0.000 0.000 0.296 12 T C 0.054 174.755 174.700 0.003 0.000 0.928 12 T CA -0.102 61.974 62.100 -0.040 0.000 1.045 12 T CB 0.184 69.049 68.868 -0.005 0.000 0.902 12 T HN 0.321 nan 8.240 nan 0.000 0.500 13 L N 3.684 124.953 121.223 0.076 0.000 2.452 13 L HA 0.527 4.867 4.340 0.000 0.000 0.267 13 L C 0.581 177.544 176.870 0.155 0.000 1.188 13 L CA -0.575 54.359 54.840 0.157 0.000 0.821 13 L CB 0.558 42.725 42.059 0.180 0.000 1.102 13 L HN 0.426 nan 8.230 nan 0.000 0.470 14 V N -0.251 119.781 119.914 0.196 0.000 2.919 14 V HA 0.847 4.968 4.120 0.000 0.000 0.316 14 V C 0.065 176.240 176.094 0.136 0.000 1.077 14 V CA -0.965 61.426 62.300 0.152 0.000 0.977 14 V CB 1.641 33.556 31.823 0.153 0.000 1.039 14 V HN 0.826 nan 8.190 nan 0.000 0.441 15 A N 3.687 126.573 122.820 0.110 0.000 2.440 15 A HA 0.691 5.011 4.320 0.000 0.000 0.251 15 A C -2.202 175.442 177.584 0.101 0.000 1.089 15 A CA -1.205 50.891 52.037 0.097 0.000 0.779 15 A CB -0.661 18.385 19.000 0.077 0.000 1.022 15 A HN 0.858 nan 8.150 nan 0.000 0.492 16 P HA 0.046 nan 4.420 nan 0.000 0.267 16 P C -1.831 175.523 177.300 0.091 0.000 1.201 16 P CA -0.600 62.555 63.100 0.092 0.000 0.775 16 P CB 0.098 31.844 31.700 0.077 0.000 0.854 17 P HA 0.001 nan 4.420 nan 0.000 0.249 17 P C -0.040 177.403 177.300 0.238 0.000 1.229 17 P CA 0.680 63.864 63.100 0.141 0.000 0.788 17 P CB 0.382 32.137 31.700 0.091 0.000 1.072 18 Q N 0.112 120.025 119.800 0.189 0.000 2.382 18 Q HA 0.335 4.675 4.340 0.000 0.000 0.229 18 Q C -0.091 175.970 176.000 0.101 0.000 1.006 18 Q CA -0.376 55.513 55.803 0.144 0.000 0.916 18 Q CB 1.334 30.146 28.738 0.123 0.000 1.235 18 Q HN -0.083 nan 8.270 nan 0.000 0.512 19 V N 1.566 121.520 119.914 0.066 0.000 2.604 19 V HA 0.163 4.283 4.120 0.000 0.000 0.305 19 V C 0.151 176.295 176.094 0.082 0.000 1.043 19 V CA -0.962 61.364 62.300 0.043 0.000 0.888 19 V CB 1.518 33.338 31.823 -0.006 0.000 0.995 19 V HN 0.858 nan 8.190 nan 0.000 0.429 20 H N 3.436 122.603 119.070 0.162 0.000 3.016 20 H HA 0.144 4.700 4.556 0.000 0.000 0.345 20 H C -2.602 172.887 175.328 0.267 0.000 1.066 20 H CA -1.520 54.636 56.048 0.179 0.000 1.390 20 H CB 0.175 30.043 29.762 0.176 0.000 1.344 20 H HN 0.320 nan 8.280 nan 0.000 0.605 21 P HA 0.029 nan 4.420 nan 0.000 0.265 21 P C -0.310 177.178 177.300 0.313 0.000 1.193 21 P CA 0.813 64.028 63.100 0.190 0.000 0.765 21 P CB 0.301 32.081 31.700 0.132 0.000 0.823 22 H N -0.387 118.731 119.070 0.081 0.000 3.037 22 H HA 0.417 4.974 4.556 0.000 0.000 0.336 22 H C -1.161 174.211 175.328 0.073 0.000 1.323 22 H CA -0.877 55.233 56.048 0.105 0.000 1.159 22 H CB 0.955 30.748 29.762 0.052 0.000 1.882 22 H HN 0.317 nan 8.280 nan 0.000 0.535 23 E N 0.627 120.949 120.200 0.204 0.000 2.319 23 E HA 0.135 4.485 4.350 0.000 0.000 0.268 23 E C 0.337 177.089 176.600 0.253 0.000 1.050 23 E CA -0.408 56.065 56.400 0.121 0.000 0.878 23 E CB 2.304 32.057 29.700 0.088 0.000 1.066 23 E HN 0.556 nan 8.360 nan 0.000 0.406 24 Q N 0.688 120.534 119.800 0.078 0.000 2.080 24 Q HA 0.156 4.496 4.340 0.000 0.000 0.195 24 Q C 0.098 176.212 176.000 0.188 0.000 0.989 24 Q CA 0.263 56.115 55.803 0.083 0.000 0.838 24 Q CB 0.091 28.693 28.738 -0.226 0.000 0.915 24 Q HN 0.539 nan 8.270 nan 0.000 0.482 25 A N 0.883 123.731 122.820 0.048 0.000 2.366 25 A HA 0.438 4.758 4.320 0.000 0.000 0.272 25 A C -0.333 177.212 177.584 -0.065 0.000 1.135 25 A CA 0.026 52.064 52.037 0.002 0.000 0.804 25 A CB 0.913 19.906 19.000 -0.012 0.000 1.064 25 A HN 0.178 nan 8.150 nan 0.000 0.499 26 T N 1.008 115.461 114.554 -0.168 0.000 2.900 26 T HA 0.417 4.768 4.350 0.000 0.000 0.295 26 T C 0.813 175.429 174.700 -0.139 0.000 1.044 26 T CA -0.615 61.369 62.100 -0.194 0.000 0.995 26 T CB 1.100 69.747 68.868 -0.368 0.000 1.072 26 T HN 0.656 nan 8.240 nan 0.000 0.473 27 K N 1.484 121.825 120.400 -0.098 0.000 1.991 27 K HA 0.122 4.442 4.320 0.000 0.000 0.207 27 K C 0.915 177.469 176.600 -0.076 0.000 1.045 27 K CA 0.437 56.681 56.287 -0.072 0.000 0.937 27 K CB -0.311 32.157 32.500 -0.052 0.000 0.720 27 K HN 0.606 nan 8.250 nan 0.000 0.438 28 S N 0.928 116.580 115.700 -0.080 0.000 2.777 28 S HA -0.085 4.385 4.470 0.000 0.000 0.333 28 S C 0.571 175.130 174.600 -0.069 0.000 1.226 28 S CA 0.193 58.351 58.200 -0.071 0.000 1.011 28 S CB 0.203 63.356 63.200 -0.079 0.000 0.697 28 S HN 0.445 nan 8.310 nan 0.000 0.481 29 G N 2.511 111.287 108.800 -0.040 0.000 2.543 29 G HA2 0.548 4.509 3.960 0.000 0.000 0.290 29 G HA3 0.548 4.509 3.960 0.000 0.000 0.290 29 G C -2.843 172.050 174.900 -0.013 0.000 1.310 29 G CA -1.558 43.527 45.100 -0.024 0.000 1.025 29 G HN 0.469 nan 8.290 nan 0.000 0.502 30 P HA 0.213 nan 4.420 nan 0.000 0.265 30 P C -0.550 176.768 177.300 0.031 0.000 1.193 30 P CA 0.399 63.521 63.100 0.037 0.000 0.765 30 P CB 0.590 32.336 31.700 0.076 0.000 0.823 31 K N 0.977 121.393 120.400 0.027 0.000 2.443 31 K HA 0.508 4.828 4.320 0.000 0.000 0.251 31 K C -1.141 175.424 176.600 -0.060 0.000 0.972 31 K CA -1.127 55.137 56.287 -0.038 0.000 0.833 31 K CB 2.047 34.519 32.500 -0.047 0.000 1.317 31 K HN 0.020 nan 8.250 nan 0.000 0.441 32 V N 2.654 122.410 119.914 -0.263 0.000 2.389 32 V HA 0.139 4.259 4.120 0.000 0.000 0.264 32 V C -0.311 175.619 176.094 -0.273 0.000 1.049 32 V CA -0.702 61.386 62.300 -0.353 0.000 0.932 32 V CB 0.873 32.179 31.823 -0.862 0.000 1.011 32 V HN 0.404 nan 8.190 nan 0.000 0.475 33 V N 5.204 125.008 119.914 -0.184 0.000 2.383 33 V HA 0.337 4.457 4.120 0.000 0.000 0.275 33 V C 0.247 176.140 176.094 -0.335 0.000 1.036 33 V CA -0.616 61.530 62.300 -0.255 0.000 0.889 33 V CB 1.146 32.855 31.823 -0.191 0.000 0.985 33 V HN 0.875 nan 8.190 nan 0.000 0.459 34 E N 4.303 124.258 120.200 -0.409 0.000 2.174 34 E HA 0.605 4.955 4.350 0.000 0.000 0.282 34 E C -1.347 174.950 176.600 -0.505 0.000 0.992 34 E CA -0.218 56.008 56.400 -0.290 0.000 0.803 34 E CB 1.507 31.122 29.700 -0.141 0.000 1.090 34 E HN 0.549 nan 8.360 nan 0.000 0.396 35 F N 0.451 120.354 119.950 -0.079 0.000 2.577 35 F HA 0.439 4.966 4.527 0.000 0.000 0.318 35 F C 0.392 176.170 175.800 -0.036 0.000 1.065 35 F CA -0.844 57.114 58.000 -0.069 0.000 0.929 35 F CB 2.336 41.289 39.000 -0.079 0.000 1.237 35 F HN 0.198 nan 8.300 nan 0.000 0.468 36 T N 2.608 117.268 114.554 0.177 0.000 2.893 36 T HA 0.752 5.102 4.350 0.000 0.000 0.293 36 T C -1.023 173.746 174.700 0.115 0.000 1.027 36 T CA -0.541 61.631 62.100 0.120 0.000 0.988 36 T CB 0.899 69.812 68.868 0.074 0.000 1.043 36 T HN 0.595 nan 8.240 nan 0.000 0.461 37 M N 2.782 122.447 119.600 0.108 0.000 2.518 37 M HA 0.439 4.919 4.480 0.000 0.000 0.300 37 M C -0.973 175.411 176.300 0.139 0.000 1.175 37 M CA -0.746 54.630 55.300 0.126 0.000 0.890 37 M CB 2.940 35.611 32.600 0.118 0.000 1.710 37 M HN 0.609 nan 8.290 nan 0.000 0.453 38 T N 2.819 117.452 114.554 0.131 0.000 2.812 38 T HA 0.567 4.918 4.350 0.000 0.000 0.282 38 T C -0.291 174.433 174.700 0.041 0.000 0.990 38 T CA -0.514 61.634 62.100 0.080 0.000 0.960 38 T CB 0.999 69.897 68.868 0.051 0.000 0.948 38 T HN 0.429 nan 8.240 nan 0.000 0.438 39 I N 3.252 123.799 120.570 -0.038 0.000 2.471 39 I HA 0.162 4.332 4.170 0.000 0.000 0.286 39 I C 0.593 176.605 176.117 -0.175 0.000 1.079 39 I CA 0.225 61.389 61.300 -0.227 0.000 1.398 39 I CB 0.487 38.214 38.000 -0.456 0.000 1.403 39 I HN 0.554 nan 8.210 nan 0.000 0.530 40 E N 6.456 126.539 120.200 -0.194 0.000 2.235 40 E HA 0.282 4.633 4.350 0.000 0.000 0.252 40 E C -1.099 175.400 176.600 -0.169 0.000 0.886 40 E CA -0.585 55.736 56.400 -0.132 0.000 0.767 40 E CB 1.281 30.933 29.700 -0.079 0.000 1.205 40 E HN 0.506 nan 8.360 nan 0.000 0.421 41 E N 3.864 123.980 120.200 -0.141 0.000 2.259 41 E HA 0.188 4.538 4.350 0.000 0.000 0.281 41 E C -0.392 176.155 176.600 -0.090 0.000 1.037 41 E CA -0.075 56.245 56.400 -0.134 0.000 0.854 41 E CB 0.756 30.402 29.700 -0.090 0.000 1.051 41 E HN 0.339 nan 8.360 nan 0.000 0.409 42 K N 1.719 122.062 120.400 -0.094 0.000 2.568 42 K HA 0.362 4.683 4.320 0.000 0.000 0.273 42 K C -1.089 175.479 176.600 -0.054 0.000 0.951 42 K CA -1.096 55.154 56.287 -0.062 0.000 0.854 42 K CB 1.549 34.013 32.500 -0.059 0.000 1.424 42 K HN 0.113 nan 8.250 nan 0.000 0.427 43 K N 2.614 122.997 120.400 -0.027 0.000 2.339 43 K HA 0.243 4.563 4.320 0.000 0.000 0.286 43 K C -0.883 175.695 176.600 -0.038 0.000 1.050 43 K CA -0.051 56.226 56.287 -0.017 0.000 0.956 43 K CB 0.577 33.083 32.500 0.009 0.000 0.990 43 K HN 0.584 nan 8.250 nan 0.000 0.475 44 M N 3.583 123.150 119.600 -0.055 0.000 2.393 44 M HA 0.241 4.722 4.480 0.000 0.000 0.316 44 M C -0.852 175.399 176.300 -0.082 0.000 1.087 44 M CA -1.137 54.119 55.300 -0.074 0.000 0.937 44 M CB 2.297 34.836 32.600 -0.103 0.000 1.668 44 M HN 0.183 nan 8.290 nan 0.000 0.438 45 V N 4.497 124.366 119.914 -0.074 0.000 2.432 45 V HA 0.159 4.279 4.120 0.000 0.000 0.271 45 V C 0.867 176.896 176.094 -0.108 0.000 1.046 45 V CA 0.050 62.300 62.300 -0.082 0.000 0.945 45 V CB 0.642 32.433 31.823 -0.054 0.000 0.992 45 V HN 0.884 nan 8.190 nan 0.000 0.471 46 I N 0.526 121.001 120.570 -0.158 0.000 4.139 46 I HA 0.430 4.600 4.170 0.000 0.000 0.335 46 I C 0.209 176.227 176.117 -0.165 0.000 1.327 46 I CA -0.097 61.085 61.300 -0.197 0.000 1.112 46 I CB 0.578 38.381 38.000 -0.329 0.000 1.058 46 I HN 0.647 nan 8.210 nan 0.000 0.396 47 D N -0.623 119.705 120.400 -0.120 0.000 2.664 47 D HA 0.196 4.836 4.640 0.000 0.000 0.292 47 D C -0.907 175.381 176.300 -0.020 0.000 1.214 47 D CA -0.677 53.297 54.000 -0.044 0.000 0.932 47 D CB 0.471 41.285 40.800 0.024 0.000 1.420 47 D HN -0.069 nan 8.370 nan 0.000 0.471 48 D N -0.199 120.204 120.400 0.004 0.000 3.060 48 D HA 0.204 4.844 4.640 0.000 0.000 0.245 48 D C 0.120 176.431 176.300 0.018 0.000 1.274 48 D CA 0.026 54.030 54.000 0.007 0.000 0.864 48 D CB 0.511 41.316 40.800 0.008 0.000 1.073 48 D HN 0.352 nan 8.370 nan 0.000 0.473 49 K N -1.227 119.186 120.400 0.021 0.000 2.596 49 K HA 0.171 4.491 4.320 0.000 0.000 0.202 49 K C 0.849 177.466 176.600 0.028 0.000 1.638 49 K CA 0.216 56.524 56.287 0.036 0.000 1.022 49 K CB 1.677 34.219 32.500 0.070 0.000 1.382 49 K HN 0.138 nan 8.250 nan 0.000 0.622 50 G N 2.024 110.828 108.800 0.006 0.000 2.132 50 G HA2 -0.230 3.731 3.960 0.000 0.000 0.234 50 G HA3 -0.230 3.731 3.960 0.000 0.000 0.234 50 G C 0.008 174.898 174.900 -0.016 0.000 0.989 50 G CA 0.327 45.423 45.100 -0.007 0.000 0.676 50 G HN 0.177 nan 8.290 nan 0.000 0.522 51 T N 1.978 116.514 114.554 -0.029 0.000 2.902 51 T HA 0.470 4.820 4.350 0.000 0.000 0.301 51 T C 0.925 175.546 174.700 -0.131 0.000 1.012 51 T CA 0.963 63.015 62.100 -0.079 0.000 1.151 51 T CB 1.129 69.881 68.868 -0.194 0.000 0.946 51 T HN 1.001 nan 8.240 nan 0.000 0.542 52 T N 1.177 115.674 114.554 -0.094 0.000 2.925 52 T HA 0.677 5.027 4.350 0.000 0.000 0.285 52 T C -0.635 174.022 174.700 -0.071 0.000 1.021 52 T CA -1.110 60.945 62.100 -0.076 0.000 1.042 52 T CB 1.330 70.184 68.868 -0.023 0.000 1.037 52 T HN 0.368 nan 8.240 nan 0.000 0.481 53 L N 1.725 122.908 121.223 -0.068 0.000 2.341 53 L HA 0.464 4.804 4.340 0.000 0.000 0.278 53 L C -0.243 176.636 176.870 0.014 0.000 1.005 53 L CA -0.494 54.331 54.840 -0.025 0.000 0.818 53 L CB 1.896 43.901 42.059 -0.089 0.000 1.259 53 L HN 0.620 nan 8.230 nan 0.000 0.418 54 Q N 4.424 124.277 119.800 0.089 0.000 2.381 54 Q HA 0.424 4.764 4.340 0.000 0.000 0.243 54 Q C -0.383 175.611 176.000 -0.009 0.000 1.154 54 Q CA 0.067 55.913 55.803 0.071 0.000 0.899 54 Q CB 0.848 29.675 28.738 0.149 0.000 1.396 54 Q HN 0.772 nan 8.270 nan 0.000 0.485 55 A N 3.506 126.278 122.820 -0.080 0.000 2.281 55 A HA 0.845 5.165 4.320 0.000 0.000 0.329 55 A C -0.256 177.192 177.584 -0.227 0.000 1.122 55 A CA -0.587 51.355 52.037 -0.159 0.000 0.850 55 A CB 1.023 19.923 19.000 -0.167 0.000 1.207 55 A HN 0.689 nan 8.150 nan 0.000 0.495 56 M N 1.485 120.906 119.600 -0.299 0.000 2.263 56 M HA 0.455 4.936 4.480 0.000 0.000 0.295 56 M C -0.560 175.519 176.300 -0.368 0.000 1.028 56 M CA -0.331 54.748 55.300 -0.368 0.000 0.921 56 M CB 2.473 34.783 32.600 -0.484 0.000 1.601 56 M HN 0.849 nan 8.290 nan 0.000 0.440 57 T N -0.923 113.410 114.554 -0.368 0.000 2.906 57 T HA 0.702 5.052 4.350 0.000 0.000 0.295 57 T C -0.909 173.589 174.700 -0.337 0.000 1.061 57 T CA -0.692 61.231 62.100 -0.296 0.000 1.000 57 T CB 1.214 69.980 68.868 -0.170 0.000 1.103 57 T HN 0.294 nan 8.240 nan 0.000 0.486 58 F N 2.536 122.455 119.950 -0.051 0.000 2.421 58 F HA 0.402 4.929 4.527 0.000 0.000 0.358 58 F C 1.241 177.044 175.800 0.005 0.000 1.115 58 F CA -0.280 57.720 58.000 -0.000 0.000 1.160 58 F CB 0.188 39.254 39.000 0.109 0.000 1.123 58 F HN 0.729 nan 8.300 nan 0.000 0.508 59 N N 2.108 120.900 118.700 0.153 0.000 2.800 59 N HA -0.208 4.532 4.740 0.000 0.000 0.250 59 N C 1.026 176.567 175.510 0.052 0.000 1.078 59 N CA 1.398 54.509 53.050 0.101 0.000 0.804 59 N CB -1.247 37.318 38.487 0.130 0.000 1.135 59 N HN 1.063 nan 8.380 nan 0.000 0.565 60 G N -2.452 106.354 108.800 0.010 0.000 2.175 60 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 60 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 60 G C -0.033 174.849 174.900 -0.030 0.000 0.982 60 G CA 0.873 45.961 45.100 -0.021 0.000 0.641 60 G HN 1.448 nan 8.290 nan 0.000 0.527 61 S N -0.666 115.028 115.700 -0.010 0.000 2.568 61 S HA 0.853 5.323 4.470 0.000 0.000 0.293 61 S C -0.461 174.104 174.600 -0.058 0.000 1.089 61 S CA -0.813 57.374 58.200 -0.021 0.000 0.945 61 S CB 2.226 65.444 63.200 0.029 0.000 1.077 61 S HN 0.362 nan 8.310 nan 0.000 0.485 62 M N 3.112 122.629 119.600 -0.138 0.000 2.167 62 M HA 0.450 4.930 4.480 0.000 0.000 0.333 62 M C -2.460 173.838 176.300 -0.003 0.000 1.030 62 M CA -2.080 53.059 55.300 -0.269 0.000 0.963 62 M CB 2.196 34.329 32.600 -0.778 0.000 1.589 62 M HN 0.548 nan 8.290 nan 0.000 0.431 63 P HA 0.197 nan 4.420 nan 0.000 0.279 63 P C 0.080 177.481 177.300 0.169 0.000 1.282 63 P CA -0.239 63.047 63.100 0.309 0.000 0.788 63 P CB 0.354 32.196 31.700 0.236 0.000 1.139 64 G N 0.204 109.130 108.800 0.211 0.000 2.664 64 G HA2 0.262 4.223 3.960 0.000 0.000 0.242 64 G HA3 0.262 4.223 3.960 0.000 0.000 0.242 64 G C -2.245 172.766 174.900 0.186 0.000 1.225 64 G CA -0.823 44.435 45.100 0.263 0.000 0.849 64 G HN 0.417 nan 8.290 nan 0.000 0.581 65 P HA 0.117 nan 4.420 nan 0.000 0.269 65 P C -0.018 177.383 177.300 0.169 0.000 1.215 65 P CA -0.002 63.193 63.100 0.158 0.000 0.780 65 P CB 0.538 32.329 31.700 0.152 0.000 0.898 66 T N 3.133 117.762 114.554 0.126 0.000 2.794 66 T HA 0.293 4.643 4.350 0.000 0.000 0.296 66 T C 0.210 174.968 174.700 0.096 0.000 0.949 66 T CA -0.018 62.138 62.100 0.093 0.000 1.101 66 T CB -0.177 68.703 68.868 0.018 0.000 0.905 66 T HN 0.121 nan 8.240 nan 0.000 0.516 67 L N 4.462 125.691 121.223 0.009 0.000 2.289 67 L HA 0.512 4.852 4.340 0.000 0.000 0.285 67 L C -0.174 176.691 176.870 -0.008 0.000 1.049 67 L CA -0.320 54.425 54.840 -0.160 0.000 0.804 67 L CB 1.432 43.029 42.059 -0.770 0.000 1.195 67 L HN 0.370 nan 8.230 nan 0.000 0.428 68 V N 4.333 124.391 119.914 0.240 0.000 2.487 68 V HA 0.788 4.908 4.120 0.000 0.000 0.298 68 V C -0.055 176.151 176.094 0.187 0.000 1.028 68 V CA -0.654 61.646 62.300 0.001 0.000 0.860 68 V CB 1.888 33.412 31.823 -0.498 0.000 0.991 68 V HN 0.593 nan 8.190 nan 0.000 0.427 69 V N 1.934 121.873 119.914 0.042 0.000 3.119 69 V HA 0.742 4.862 4.120 0.000 0.000 0.311 69 V C -1.031 174.981 176.094 -0.137 0.000 1.259 69 V CA -0.887 61.449 62.300 0.060 0.000 1.067 69 V CB 2.283 34.159 31.823 0.089 0.000 1.123 69 V HN 0.821 nan 8.190 nan 0.000 0.463 70 H N -0.419 118.679 119.070 0.048 0.000 2.573 70 H HA 0.529 5.085 4.556 0.000 0.000 0.351 70 H C -0.281 175.052 175.328 0.009 0.000 1.163 70 H CA -0.373 55.696 56.048 0.036 0.000 1.205 70 H CB 1.490 31.269 29.762 0.027 0.000 1.605 70 H HN 0.883 nan 8.280 nan 0.000 0.525 71 E N 0.999 121.279 120.200 0.133 0.000 2.558 71 E HA 0.059 4.410 4.350 0.000 0.000 0.255 71 E C 0.528 177.141 176.600 0.023 0.000 0.968 71 E CA 1.198 57.635 56.400 0.063 0.000 0.939 71 E CB 0.121 29.867 29.700 0.076 0.000 0.921 71 E HN 0.985 nan 8.360 nan 0.000 0.477 72 G N 4.225 112.989 108.800 -0.060 0.000 2.232 72 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 72 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 72 G C 0.060 174.856 174.900 -0.174 0.000 0.996 72 G CA 0.043 45.078 45.100 -0.109 0.000 0.626 72 G HN 0.603 nan 8.290 nan 0.000 0.509 73 D N -0.060 120.271 120.400 -0.115 0.000 2.360 73 D HA 0.518 5.158 4.640 0.000 0.000 0.242 73 D C -0.098 176.028 176.300 -0.291 0.000 1.184 73 D CA 0.395 54.343 54.000 -0.087 0.000 0.930 73 D CB 0.312 41.107 40.800 -0.008 0.000 1.161 73 D HN 0.224 nan 8.370 nan 0.000 0.447 74 Y N -0.505 119.681 120.300 -0.190 0.000 2.352 74 Y HA 0.330 4.880 4.550 0.000 0.000 0.339 74 Y C 0.169 175.843 175.900 -0.376 0.000 0.992 74 Y CA -0.928 56.996 58.100 -0.293 0.000 1.100 74 Y CB 1.409 39.721 38.460 -0.248 0.000 1.192 74 Y HN -0.069 nan 8.280 nan 0.000 0.458 75 V N 4.014 123.593 119.914 -0.559 0.000 2.432 75 V HA 0.225 4.345 4.120 0.000 0.000 0.271 75 V C -0.280 175.527 176.094 -0.479 0.000 1.046 75 V CA -0.551 61.386 62.300 -0.604 0.000 0.945 75 V CB 1.171 32.255 31.823 -1.232 0.000 0.992 75 V HN 0.745 nan 8.190 nan 0.000 0.471 76 Q N 4.423 124.121 119.800 -0.170 0.000 2.401 76 Q HA 0.535 4.875 4.340 0.000 0.000 0.260 76 Q C -1.383 174.632 176.000 0.025 0.000 1.034 76 Q CA -0.638 55.115 55.803 -0.082 0.000 0.737 76 Q CB 1.552 30.260 28.738 -0.050 0.000 1.227 76 Q HN 0.725 nan 8.270 nan 0.000 0.488 77 L N 3.283 124.528 121.223 0.036 0.000 2.296 77 L HA 0.521 4.862 4.340 0.000 0.000 0.286 77 L C -0.802 176.131 176.870 0.105 0.000 1.023 77 L CA 0.152 55.059 54.840 0.111 0.000 0.812 77 L CB 1.941 44.084 42.059 0.140 0.000 1.223 77 L HN 0.466 nan 8.230 nan 0.000 0.421 78 T N 6.385 120.998 114.554 0.099 0.000 2.728 78 T HA 0.388 4.739 4.350 0.000 0.000 0.296 78 T C -0.486 174.275 174.700 0.102 0.000 0.940 78 T CA -0.064 62.088 62.100 0.087 0.000 1.013 78 T CB 0.455 69.361 68.868 0.064 0.000 0.912 78 T HN 0.431 nan 8.240 nan 0.000 0.484 79 L N 6.217 127.507 121.223 0.112 0.000 2.272 79 L HA 0.565 4.905 4.340 0.000 0.000 0.289 79 L C -0.738 176.196 176.870 0.106 0.000 1.032 79 L CA -0.365 54.553 54.840 0.129 0.000 0.810 79 L CB 0.955 43.111 42.059 0.161 0.000 1.205 79 L HN 0.379 nan 8.230 nan 0.000 0.422 80 V N 4.886 124.858 119.914 0.097 0.000 2.398 80 V HA 0.438 4.558 4.120 0.000 0.000 0.286 80 V C -0.198 175.937 176.094 0.069 0.000 1.026 80 V CA -0.678 61.666 62.300 0.074 0.000 0.868 80 V CB 1.426 33.284 31.823 0.059 0.000 0.982 80 V HN 0.762 nan 8.190 nan 0.000 0.443 81 N N 6.502 125.245 118.700 0.072 0.000 2.621 81 N HA 0.425 5.165 4.740 0.000 0.000 0.237 81 N C -2.826 172.720 175.510 0.059 0.000 0.997 81 N CA -2.070 51.029 53.050 0.081 0.000 0.918 81 N CB 1.621 40.187 38.487 0.131 0.000 1.122 81 N HN 0.287 nan 8.380 nan 0.000 0.510 82 P HA 0.057 nan 4.420 nan 0.000 0.268 82 P C 0.243 177.561 177.300 0.030 0.000 1.208 82 P CA -0.069 63.049 63.100 0.030 0.000 0.777 82 P CB 0.677 32.388 31.700 0.018 0.000 0.875 83 A N 2.178 125.012 122.820 0.023 0.000 2.076 83 A HA -0.159 4.161 4.320 0.000 0.000 0.220 83 A C 1.701 179.296 177.584 0.019 0.000 1.160 83 A CA 2.259 54.308 52.037 0.020 0.000 0.653 83 A CB -1.656 17.354 19.000 0.016 0.000 0.801 83 A HN 0.644 nan 8.150 nan 0.000 0.455 84 T N -2.425 112.139 114.554 0.017 0.000 3.100 84 T HA 0.064 4.414 4.350 0.000 0.000 0.253 84 T C 0.667 175.377 174.700 0.016 0.000 1.118 84 T CA -0.095 62.013 62.100 0.014 0.000 1.058 84 T CB -0.324 68.550 68.868 0.010 0.000 0.953 84 T HN 0.268 nan 8.240 nan 0.000 0.515 85 N N 1.262 119.977 118.700 0.025 0.000 2.399 85 N HA 0.539 5.279 4.740 0.000 0.000 0.250 85 N C 1.214 176.742 175.510 0.030 0.000 1.272 85 N CA 0.266 53.338 53.050 0.037 0.000 0.928 85 N CB 0.987 39.525 38.487 0.084 0.000 1.158 85 N HN 0.289 nan 8.380 nan 0.000 0.463 86 A N 0.446 123.282 122.820 0.026 0.000 1.997 86 A HA 0.183 4.503 4.320 0.000 0.000 0.212 86 A C 0.414 177.988 177.584 -0.018 0.000 1.178 86 A CA 0.829 52.873 52.037 0.011 0.000 0.698 86 A CB 0.136 19.149 19.000 0.022 0.000 0.842 86 A HN 0.478 nan 8.150 nan 0.000 0.458 87 M N 0.071 119.634 119.600 -0.062 0.000 2.578 87 M HA 0.439 4.920 4.480 0.000 0.000 0.321 87 M C -2.917 173.157 176.300 -0.378 0.000 1.182 87 M CA -3.168 52.017 55.300 -0.190 0.000 0.965 87 M CB 0.929 33.393 32.600 -0.226 0.000 1.694 87 M HN -0.116 nan 8.290 nan 0.000 0.461 88 P HA 0.310 nan 4.420 nan 0.000 0.278 88 P C -0.972 176.025 177.300 -0.504 0.000 1.238 88 P CA 0.194 63.122 63.100 -0.286 0.000 0.794 88 P CB 0.756 32.367 31.700 -0.148 0.000 0.955 89 H N 0.866 119.941 119.070 0.008 0.000 2.941 89 H HA 0.502 5.058 4.556 0.000 0.000 0.344 89 H C 0.084 175.422 175.328 0.017 0.000 1.235 89 H CA -0.300 55.753 56.048 0.007 0.000 1.149 89 H CB 2.203 31.965 29.762 0.001 0.000 1.885 89 H HN 0.545 nan 8.280 nan 0.000 0.558 90 N N -1.012 117.799 118.700 0.184 0.000 3.378 90 N HA 0.408 5.149 4.740 0.000 0.000 0.294 90 N C -1.854 173.762 175.510 0.176 0.000 1.544 90 N CA -0.732 52.403 53.050 0.141 0.000 0.872 90 N CB 1.777 40.310 38.487 0.077 0.000 1.670 90 N HN 0.353 nan 8.380 nan 0.000 0.551 91 V N -0.447 119.539 119.914 0.119 0.000 2.808 91 V HA 0.541 4.662 4.120 0.000 0.000 0.308 91 V C -1.810 174.243 176.094 -0.069 0.000 1.099 91 V CA -0.541 61.781 62.300 0.037 0.000 0.920 91 V CB 1.762 33.563 31.823 -0.037 0.000 1.014 91 V HN 0.902 nan 8.190 nan 0.000 0.425 92 D N 5.574 125.832 120.400 -0.237 0.000 2.440 92 D HA 0.363 5.003 4.640 0.000 0.000 0.239 92 D C -1.134 174.961 176.300 -0.342 0.000 1.084 92 D CA -0.168 53.679 54.000 -0.255 0.000 0.843 92 D CB 0.874 41.441 40.800 -0.389 0.000 1.097 92 D HN 0.289 nan 8.370 nan 0.000 0.531 93 F N 2.845 122.671 119.950 -0.207 0.000 2.404 93 F HA 0.250 4.777 4.527 0.000 0.000 0.358 93 F C 1.926 177.635 175.800 -0.152 0.000 1.120 93 F CA -0.469 57.400 58.000 -0.219 0.000 1.144 93 F CB 1.083 39.777 39.000 -0.509 0.000 1.133 93 F HN 0.501 nan 8.300 nan 0.000 0.495 94 H N 2.066 121.140 119.070 0.006 0.000 2.518 94 H HA -0.083 4.473 4.556 0.000 0.000 0.289 94 H C 1.992 177.203 175.328 -0.194 0.000 1.051 94 H CA 0.498 56.557 56.048 0.018 0.000 1.280 94 H CB 0.357 30.240 29.762 0.202 0.000 1.380 94 H HN 0.899 nan 8.280 nan 0.000 0.566 95 G N -0.005 108.598 108.800 -0.328 0.000 2.985 95 G HA2 0.258 4.218 3.960 0.000 0.000 0.209 95 G HA3 0.258 4.218 3.960 0.000 0.000 0.209 95 G C 0.393 174.912 174.900 -0.635 0.000 1.165 95 G CA 0.350 44.831 45.100 -1.032 0.000 0.776 95 G HN 0.325 nan 8.290 nan 0.000 0.541 96 A N -0.498 121.936 122.820 -0.645 0.000 2.299 96 A HA 0.767 5.087 4.320 0.000 0.000 0.332 96 A C -0.312 177.068 177.584 -0.340 0.000 1.131 96 A CA -0.364 51.226 52.037 -0.746 0.000 0.844 96 A CB 1.224 19.370 19.000 -1.424 0.000 1.251 96 A HN 0.032 nan 8.150 nan 0.000 0.486 97 T N 0.806 115.234 114.554 -0.210 0.000 2.809 97 T HA 0.672 5.022 4.350 0.000 0.000 0.296 97 T C 0.094 174.751 174.700 -0.071 0.000 1.015 97 T CA 0.557 62.592 62.100 -0.109 0.000 0.954 97 T CB 0.735 69.566 68.868 -0.061 0.000 0.950 97 T HN 2.181 nan 8.240 nan 0.000 0.450 98 G N 2.015 110.778 108.800 -0.062 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 0.146 175.028 174.900 -0.030 0.000 1.274 98 G CA -0.298 44.782 45.100 -0.032 0.000 0.874 98 G HN 1.720 nan 8.290 nan 0.000 0.631 99 A N -0.662 122.151 122.820 -0.011 0.000 2.640 99 A HA 0.099 4.419 4.320 0.000 0.000 0.300 99 A C 1.426 179.005 177.584 -0.007 0.000 1.499 99 A CA 1.650 53.686 52.037 -0.002 0.000 0.759 99 A CB -1.914 17.091 19.000 0.009 0.000 1.048 99 A HN 2.546 nan 8.150 nan 0.000 0.450 100 L N -3.752 117.463 121.223 -0.013 0.000 3.678 100 L HA -0.271 4.069 4.340 0.000 0.000 0.425 100 L C 1.601 178.456 176.870 -0.025 0.000 1.240 100 L CA 0.790 55.623 54.840 -0.012 0.000 0.876 100 L CB -2.038 40.023 42.059 0.003 0.000 1.766 100 L HN 2.348 nan 8.230 nan 0.000 0.917 101 G N -1.669 107.100 108.800 -0.051 0.000 2.162 101 G HA2 0.015 3.976 3.960 0.000 0.000 0.260 101 G HA3 0.015 3.976 3.960 0.000 0.000 0.260 101 G C 1.102 175.963 174.900 -0.065 0.000 0.976 101 G CA 0.656 45.706 45.100 -0.083 0.000 0.655 101 G HN 1.880 nan 8.290 nan 0.000 0.533 102 G N -1.494 107.292 108.800 -0.023 0.000 2.211 102 G HA2 0.187 4.148 3.960 0.000 0.000 0.201 102 G HA3 0.187 4.148 3.960 0.000 0.000 0.201 102 G C 1.561 176.492 174.900 0.052 0.000 0.997 102 G CA 1.170 46.292 45.100 0.037 0.000 0.652 102 G HN 1.943 nan 8.290 nan 0.000 0.500 103 A N 0.680 123.513 122.820 0.022 0.000 1.902 103 A HA 0.070 4.390 4.320 0.000 0.000 0.217 103 A C 2.105 179.707 177.584 0.029 0.000 1.181 103 A CA 2.222 54.274 52.037 0.024 0.000 0.623 103 A CB -0.446 18.557 19.000 0.005 0.000 0.818 103 A HN 0.468 nan 8.150 nan 0.000 0.443 104 K N -0.674 119.740 120.400 0.023 0.000 2.360 104 K HA 0.008 4.329 4.320 0.000 0.000 0.201 104 K C 1.079 177.697 176.600 0.029 0.000 1.046 104 K CA 0.961 57.261 56.287 0.022 0.000 0.945 104 K CB -0.219 32.291 32.500 0.017 0.000 0.750 104 K HN 0.500 nan 8.250 nan 0.000 0.464 105 L N -0.035 121.212 121.223 0.041 0.000 2.693 105 L HA 0.054 4.394 4.340 0.000 0.000 0.235 105 L C 1.050 177.956 176.870 0.060 0.000 1.127 105 L CA 0.277 55.146 54.840 0.048 0.000 0.914 105 L CB 0.527 42.618 42.059 0.054 0.000 1.193 105 L HN 0.103 nan 8.230 nan 0.000 0.502 106 T N -5.067 109.527 114.554 0.067 0.000 3.339 106 T HA 0.216 4.566 4.350 0.000 0.000 0.292 106 T C 0.439 175.183 174.700 0.073 0.000 1.012 106 T CA -0.507 61.642 62.100 0.082 0.000 0.937 106 T CB -0.301 68.635 68.868 0.114 0.000 1.164 106 T HN -0.069 nan 8.240 nan 0.000 0.509 107 N N 3.268 121.999 118.700 0.051 0.000 2.400 107 N HA 0.245 4.986 4.740 0.000 0.000 0.267 107 N C -0.170 175.363 175.510 0.038 0.000 1.208 107 N CA 0.126 53.197 53.050 0.036 0.000 0.951 107 N CB 1.277 39.774 38.487 0.017 0.000 1.227 107 N HN 0.540 nan 8.380 nan 0.000 0.488 108 V N 0.624 120.570 119.914 0.052 0.000 2.409 108 V HA 0.477 4.597 4.120 0.000 0.000 0.291 108 V C 0.197 176.315 176.094 0.039 0.000 1.020 108 V CA -1.246 61.087 62.300 0.055 0.000 0.848 108 V CB 1.485 33.357 31.823 0.081 0.000 0.990 108 V HN 0.274 nan 8.190 nan 0.000 0.430 109 N N 4.439 123.151 118.700 0.021 0.000 2.483 109 N HA 0.443 5.183 4.740 0.000 0.000 0.269 109 N C -2.720 172.806 175.510 0.026 0.000 1.209 109 N CA -1.746 51.307 53.050 0.005 0.000 0.969 109 N CB 0.652 39.138 38.487 -0.002 0.000 1.173 109 N HN 0.439 nan 8.380 nan 0.000 0.475 110 P HA 0.028 nan 4.420 nan 0.000 0.261 110 P C 0.726 178.042 177.300 0.027 0.000 1.173 110 P CA 0.950 64.070 63.100 0.035 0.000 0.760 110 P CB 0.210 31.925 31.700 0.024 0.000 0.783 111 G N 1.662 110.481 108.800 0.031 0.000 2.176 111 G HA2 -0.189 3.771 3.960 0.000 0.000 0.232 111 G HA3 -0.189 3.771 3.960 0.000 0.000 0.232 111 G C -0.089 174.827 174.900 0.027 0.000 0.986 111 G CA -0.299 44.817 45.100 0.025 0.000 0.643 111 G HN 0.546 nan 8.290 nan 0.000 0.522 112 E N -0.041 120.179 120.200 0.034 0.000 2.299 112 E HA 0.647 4.997 4.350 0.000 0.000 0.265 112 E C 0.040 176.668 176.600 0.047 0.000 0.911 112 E CA -0.757 55.665 56.400 0.036 0.000 0.789 112 E CB 1.378 31.098 29.700 0.034 0.000 1.246 112 E HN 0.562 nan 8.360 nan 0.000 0.427 113 Q N -0.198 119.630 119.800 0.045 0.000 2.501 113 Q HA 0.854 5.195 4.340 0.000 0.000 0.288 113 Q C -1.683 174.349 176.000 0.054 0.000 1.051 113 Q CA -1.222 54.614 55.803 0.055 0.000 0.788 113 Q CB 2.203 30.971 28.738 0.050 0.000 1.469 113 Q HN 0.473 nan 8.270 nan 0.000 0.416 114 A N 0.601 123.460 122.820 0.065 0.000 2.587 114 A HA 0.801 5.121 4.320 0.000 0.000 0.293 114 A C -1.188 176.439 177.584 0.071 0.000 1.087 114 A CA -0.653 51.422 52.037 0.064 0.000 0.692 114 A CB 2.373 21.415 19.000 0.069 0.000 1.291 114 A HN 0.613 nan 8.150 nan 0.000 0.407 115 T N 1.495 116.087 114.554 0.064 0.000 2.809 115 T HA 0.547 4.897 4.350 0.000 0.000 0.284 115 T C -1.022 173.721 174.700 0.072 0.000 0.992 115 T CA -0.169 61.970 62.100 0.066 0.000 0.957 115 T CB 0.932 69.828 68.868 0.046 0.000 0.942 115 T HN 0.727 nan 8.240 nan 0.000 0.439 116 L N 3.237 124.515 121.223 0.092 0.000 2.329 116 L HA 0.724 5.064 4.340 0.000 0.000 0.279 116 L C -0.279 176.640 176.870 0.081 0.000 1.014 116 L CA -0.606 54.300 54.840 0.110 0.000 0.814 116 L CB 1.391 43.553 42.059 0.173 0.000 1.257 116 L HN 0.525 nan 8.230 nan 0.000 0.424 117 R N 4.248 124.797 120.500 0.081 0.000 2.562 117 R HA 0.694 5.034 4.340 0.000 0.000 0.298 117 R C -1.761 174.626 176.300 0.146 0.000 0.961 117 R CA -0.568 55.551 56.100 0.031 0.000 0.881 117 R CB 1.253 31.561 30.300 0.013 0.000 1.159 117 R HN 0.682 nan 8.270 nan 0.000 0.450 118 F N 0.399 120.335 119.950 -0.025 0.000 2.631 118 F HA 0.472 4.999 4.527 0.000 0.000 0.308 118 F C -1.253 174.511 175.800 -0.060 0.000 1.097 118 F CA -1.305 56.674 58.000 -0.036 0.000 0.952 118 F CB 1.185 40.103 39.000 -0.136 0.000 1.307 118 F HN 0.291 nan 8.300 nan 0.000 0.450 119 K N 2.059 122.483 120.400 0.041 0.000 2.297 119 K HA 0.669 4.989 4.320 0.000 0.000 0.286 119 K C -0.362 176.145 176.600 -0.156 0.000 1.053 119 K CA -0.350 55.695 56.287 -0.403 0.000 0.940 119 K CB 1.115 33.339 32.500 -0.460 0.000 1.019 119 K HN 0.925 nan 8.250 nan 0.000 0.475 120 A N 4.813 127.460 122.820 -0.288 0.000 3.015 120 A HA 0.091 4.411 4.320 0.000 0.000 0.293 120 A C -0.091 177.418 177.584 -0.125 0.000 1.572 120 A CA -0.537 51.423 52.037 -0.129 0.000 1.274 120 A CB -0.319 18.597 19.000 -0.140 0.000 1.156 120 A HN 0.885 nan 8.150 nan 0.000 0.562 121 D N 0.292 120.628 120.400 -0.107 0.000 2.328 121 D HA 0.041 4.681 4.640 0.000 0.000 0.221 121 D C 0.368 176.663 176.300 -0.009 0.000 1.072 121 D CA 0.234 54.190 54.000 -0.074 0.000 0.850 121 D CB 0.110 40.864 40.800 -0.077 0.000 0.922 121 D HN 0.470 nan 8.370 nan 0.000 0.516 122 R N 0.217 120.727 120.500 0.017 0.000 2.532 122 R HA 0.426 4.766 4.340 0.000 0.000 0.297 122 R C -0.602 175.843 176.300 0.242 0.000 0.984 122 R CA -0.619 55.553 56.100 0.121 0.000 0.884 122 R CB 2.001 32.394 30.300 0.156 0.000 1.182 122 R HN 0.071 nan 8.270 nan 0.000 0.442 123 S N 0.969 116.795 115.700 0.209 0.000 2.584 123 S HA 0.861 5.331 4.470 0.000 0.000 0.273 123 S C 0.438 175.051 174.600 0.021 0.000 1.311 123 S CA 0.023 58.349 58.200 0.210 0.000 1.034 123 S CB 1.753 65.080 63.200 0.211 0.000 0.939 123 S HN 0.914 nan 8.310 nan 0.000 0.513 124 G N 1.004 109.671 108.800 -0.223 0.000 2.368 124 G HA2 0.354 4.314 3.960 0.000 0.000 0.302 124 G HA3 0.354 4.314 3.960 0.000 0.000 0.302 124 G C -0.679 173.705 174.900 -0.861 0.000 1.329 124 G CA -0.409 43.989 45.100 -1.170 0.000 0.935 124 G HN 1.396 nan 8.290 nan 0.000 0.590 125 T N -1.353 112.607 114.554 -0.990 0.000 2.771 125 T HA 0.727 5.077 4.350 0.000 0.000 0.291 125 T C -0.752 173.606 174.700 -0.569 0.000 0.954 125 T CA -0.363 61.448 62.100 -0.482 0.000 1.045 125 T CB 0.972 69.660 68.868 -0.301 0.000 0.917 125 T HN 0.592 nan 8.240 nan 0.000 0.484 126 F N 1.450 121.364 119.950 -0.061 0.000 2.529 126 F HA 0.496 5.023 4.527 0.000 0.000 0.320 126 F C 0.116 175.890 175.800 -0.044 0.000 1.118 126 F CA -1.352 56.648 58.000 -0.000 0.000 0.915 126 F CB 1.935 40.982 39.000 0.077 0.000 1.161 126 F HN 0.359 nan 8.300 nan 0.000 0.445 127 V N 3.584 123.516 119.914 0.030 0.000 2.740 127 V HA 0.010 4.131 4.120 0.000 0.000 0.303 127 V C -0.602 175.320 176.094 -0.286 0.000 1.054 127 V CA -0.033 62.123 62.300 -0.239 0.000 1.106 127 V CB 0.216 31.826 31.823 -0.356 0.000 0.957 127 V HN 0.626 nan 8.190 nan 0.000 0.486 128 Y N 3.542 123.655 120.300 -0.312 0.000 2.485 128 Y HA 0.866 5.417 4.550 0.000 0.000 0.345 128 Y C -0.464 175.249 175.900 -0.311 0.000 0.998 128 Y CA -1.428 56.351 58.100 -0.535 0.000 1.059 128 Y CB 1.376 39.238 38.460 -0.997 0.000 1.234 128 Y HN 0.859 nan 8.280 nan 0.000 0.461 129 H N 0.135 119.150 119.070 -0.092 0.000 3.014 129 H HA 0.503 5.060 4.556 0.000 0.000 0.337 129 H C -1.481 173.987 175.328 0.233 0.000 1.320 129 H CA -1.530 54.593 56.048 0.124 0.000 1.128 129 H CB 0.780 30.556 29.762 0.024 0.000 1.862 129 H HN 1.103 nan 8.280 nan 0.000 0.536 130 C N 1.646 121.218 119.300 0.453 0.000 2.644 130 C HA 0.742 5.202 4.460 0.000 0.000 0.417 130 C C 0.708 175.877 174.990 0.300 0.000 1.304 130 C CA 0.684 59.881 59.018 0.298 0.000 2.035 130 C CB -1.124 26.749 27.740 0.222 0.000 2.673 130 C HN 0.924 nan 8.230 nan 0.000 0.602 131 A N 7.117 130.026 122.820 0.148 0.000 3.300 131 A HA 0.521 4.841 4.320 0.000 0.000 0.300 131 A C -2.880 174.712 177.584 0.013 0.000 1.099 131 A CA -0.679 51.434 52.037 0.126 0.000 0.846 131 A CB 0.310 19.397 19.000 0.145 0.000 1.255 131 A HN 0.745 nan 8.150 nan 0.000 0.519 132 P HA 0.224 nan 4.420 nan 0.000 0.285 132 P C -0.140 177.098 177.300 -0.102 0.000 1.259 132 P CA -0.135 62.874 63.100 -0.150 0.000 0.794 132 P CB 0.820 32.308 31.700 -0.354 0.000 0.940 133 E N 1.767 121.935 120.200 -0.053 0.000 2.652 133 E HA 0.045 4.395 4.350 0.000 0.000 0.255 133 E C 1.238 177.827 176.600 -0.018 0.000 0.952 133 E CA 1.657 58.045 56.400 -0.021 0.000 0.947 133 E CB -0.194 29.498 29.700 -0.013 0.000 0.912 133 E HN 0.852 nan 8.360 nan 0.000 0.489 134 G N 3.960 112.768 108.800 0.013 0.000 2.179 134 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 134 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 134 G C 0.527 175.474 174.900 0.078 0.000 0.977 134 G CA 0.607 45.730 45.100 0.037 0.000 0.641 134 G HN 0.513 nan 8.290 nan 0.000 0.533 135 M N -0.027 119.612 119.600 0.065 0.000 2.414 135 M HA 0.422 4.902 4.480 0.000 0.000 0.393 135 M C 1.800 178.204 176.300 0.174 0.000 1.055 135 M CA 0.188 55.581 55.300 0.155 0.000 0.937 135 M CB 0.875 33.481 32.600 0.010 0.000 1.631 135 M HN 0.048 nan 8.290 nan 0.000 0.567 136 V N 1.140 121.126 119.914 0.119 0.000 2.237 136 V HA -0.159 3.962 4.120 0.000 0.000 0.245 136 V C -0.704 175.500 176.094 0.185 0.000 1.046 136 V CA 2.048 64.428 62.300 0.133 0.000 1.007 136 V CB -1.688 30.207 31.823 0.120 0.000 0.638 136 V HN 0.262 nan 8.190 nan 0.000 0.445 137 P HA -0.195 nan 4.420 nan 0.000 0.215 137 P C 1.384 178.839 177.300 0.258 0.000 1.153 137 P CA 1.648 64.839 63.100 0.151 0.000 0.853 137 P CB -0.195 31.562 31.700 0.095 0.000 0.788 138 W N 0.626 122.017 121.300 0.151 0.000 2.333 138 W HA -0.196 4.464 4.660 0.000 0.000 0.316 138 W C 2.381 179.015 176.519 0.191 0.000 1.215 138 W CA 1.689 59.147 57.345 0.188 0.000 1.278 138 W CB -1.470 28.172 29.460 0.303 0.000 1.154 138 W HN 0.130 nan 8.180 nan 0.000 0.486 139 H N -1.223 117.832 119.070 -0.024 0.000 2.387 139 H HA -0.146 4.410 4.556 0.000 0.000 0.299 139 H C 2.180 177.466 175.328 -0.069 0.000 1.090 139 H CA 1.996 57.932 56.048 -0.187 0.000 1.332 139 H CB -0.410 29.312 29.762 -0.067 0.000 1.386 139 H HN 0.045 nan 8.280 nan 0.000 0.516 140 V N 1.164 121.168 119.914 0.151 0.000 2.307 140 V HA -0.195 3.925 4.120 0.000 0.000 0.245 140 V C 2.830 179.012 176.094 0.146 0.000 1.045 140 V CA 1.579 63.947 62.300 0.114 0.000 1.024 140 V CB -0.439 31.387 31.823 0.004 0.000 0.651 140 V HN 0.385 nan 8.190 nan 0.000 0.449 141 V N -2.466 117.549 119.914 0.167 0.000 2.970 141 V HA -0.072 4.048 4.120 0.000 0.000 0.260 141 V C 2.002 178.212 176.094 0.193 0.000 1.100 141 V CA 1.929 64.380 62.300 0.251 0.000 1.122 141 V CB -0.523 31.506 31.823 0.345 0.000 0.721 141 V HN 0.455 nan 8.190 nan 0.000 0.483 142 S N 0.599 116.325 115.700 0.043 0.000 2.561 142 S HA 0.395 4.865 4.470 0.000 0.000 0.225 142 S C 1.546 176.050 174.600 -0.161 0.000 0.977 142 S CA 0.990 59.133 58.200 -0.095 0.000 0.926 142 S CB 0.317 63.315 63.200 -0.336 0.000 0.769 142 S HN 1.273 nan 8.310 nan 0.000 0.533 143 G N 0.558 109.303 108.800 -0.091 0.000 2.273 143 G HA2 -0.126 3.835 3.960 0.000 0.000 0.162 143 G HA3 -0.126 3.835 3.960 0.000 0.000 0.162 143 G C 0.009 174.886 174.900 -0.038 0.000 1.006 143 G CA -0.710 44.249 45.100 -0.235 0.000 0.704 143 G HN 0.380 nan 8.290 nan 0.000 0.487 144 L N 3.256 124.483 121.223 0.006 0.000 2.423 144 L HA 0.542 4.882 4.340 0.000 0.000 0.249 144 L C 0.722 177.816 176.870 0.373 0.000 1.276 144 L CA 0.488 55.333 54.840 0.009 0.000 1.199 144 L CB 0.085 42.007 42.059 -0.228 0.000 1.407 144 L HN 0.453 nan 8.230 nan 0.000 0.410 145 S N -0.121 115.834 115.700 0.425 0.000 2.588 145 S HA 0.961 5.431 4.470 0.000 0.000 0.269 145 S C -0.507 173.997 174.600 -0.160 0.000 1.157 145 S CA -0.229 58.055 58.200 0.140 0.000 0.824 145 S CB 2.466 65.679 63.200 0.022 0.000 1.126 145 S HN 0.378 nan 8.310 nan 0.000 0.464 146 G N -0.090 108.183 108.800 -0.878 0.000 2.554 146 G HA2 0.617 4.577 3.960 0.000 0.000 0.306 146 G HA3 0.617 4.577 3.960 0.000 0.000 0.306 146 G C -1.616 172.716 174.900 -0.946 0.000 1.320 146 G CA -0.508 44.041 45.100 -0.918 0.000 0.800 146 G HN 0.893 nan 8.290 nan 0.000 0.481 147 T N 0.419 114.736 114.554 -0.396 0.000 2.829 147 T HA 0.545 4.896 4.350 0.000 0.000 0.280 147 T C -0.924 173.890 174.700 0.191 0.000 0.999 147 T CA -0.272 61.772 62.100 -0.094 0.000 0.983 147 T CB 1.655 70.481 68.868 -0.069 0.000 0.968 147 T HN 0.658 nan 8.240 nan 0.000 0.446 148 L N 4.056 125.452 121.223 0.288 0.000 2.272 148 L HA 0.701 5.041 4.340 0.000 0.000 0.289 148 L C -0.490 176.501 176.870 0.201 0.000 1.032 148 L CA -0.498 54.505 54.840 0.272 0.000 0.810 148 L CB 0.960 43.264 42.059 0.409 0.000 1.205 148 L HN 0.736 nan 8.230 nan 0.000 0.422 149 M N 6.004 125.656 119.600 0.087 0.000 2.149 149 M HA 0.520 5.001 4.480 0.000 0.000 0.342 149 M C -1.543 174.797 176.300 0.067 0.000 1.068 149 M CA -0.581 54.756 55.300 0.061 0.000 0.991 149 M CB 1.166 33.754 32.600 -0.020 0.000 1.596 149 M HN 0.443 nan 8.290 nan 0.000 0.439 150 V N 7.106 127.113 119.914 0.154 0.000 2.311 150 V HA 0.359 4.479 4.120 0.000 0.000 0.275 150 V C -0.110 176.076 176.094 0.153 0.000 1.022 150 V CA -0.617 61.758 62.300 0.125 0.000 0.830 150 V CB 0.886 32.832 31.823 0.205 0.000 1.012 150 V HN 0.830 nan 8.190 nan 0.000 0.452 151 L N 7.297 128.503 121.223 -0.028 0.000 2.350 151 L HA 0.439 4.779 4.340 0.000 0.000 0.275 151 L C -2.148 174.757 176.870 0.059 0.000 1.099 151 L CA -1.750 53.062 54.840 -0.046 0.000 0.808 151 L CB 1.541 43.437 42.059 -0.273 0.000 1.149 151 L HN 0.378 nan 8.230 nan 0.000 0.442 152 P HA 0.093 nan 4.420 nan 0.000 0.269 152 P C 0.068 177.474 177.300 0.177 0.000 1.209 152 P CA -0.268 62.893 63.100 0.102 0.000 0.776 152 P CB 0.483 32.206 31.700 0.039 0.000 0.876 153 R N 1.401 121.990 120.500 0.148 0.000 2.170 153 R HA -0.178 4.162 4.340 0.000 0.000 0.242 153 R C 0.699 177.014 176.300 0.026 0.000 1.145 153 R CA 1.475 57.623 56.100 0.080 0.000 0.984 153 R CB -0.458 29.844 30.300 0.003 0.000 0.869 153 R HN 0.524 nan 8.270 nan 0.000 0.455 154 D N -0.591 119.826 120.400 0.029 0.000 2.368 154 D HA 0.153 4.793 4.640 0.000 0.000 0.218 154 D C 0.447 176.745 176.300 -0.004 0.000 1.112 154 D CA 0.573 54.574 54.000 0.001 0.000 0.834 154 D CB 0.439 41.236 40.800 -0.005 0.000 0.953 154 D HN 0.333 nan 8.370 nan 0.000 0.505 155 G N 0.116 108.921 108.800 0.009 0.000 2.782 155 G HA2 -0.244 3.716 3.960 0.000 0.000 0.228 155 G HA3 -0.244 3.716 3.960 0.000 0.000 0.228 155 G C -0.351 174.476 174.900 -0.120 0.000 1.372 155 G CA -0.435 44.636 45.100 -0.049 0.000 0.862 155 G HN 0.233 nan 8.290 nan 0.000 0.547 156 L N 0.468 121.579 121.223 -0.187 0.000 2.417 156 L HA 0.493 4.833 4.340 0.000 0.000 0.268 156 L C 0.657 177.488 176.870 -0.064 0.000 1.158 156 L CA -0.286 54.416 54.840 -0.230 0.000 0.819 156 L CB 0.685 42.564 42.059 -0.300 0.000 1.112 156 L HN 0.442 nan 8.230 nan 0.000 0.458 157 K N 1.491 121.893 120.400 0.004 0.000 2.375 157 K HA 0.336 4.656 4.320 0.000 0.000 0.249 157 K C -1.012 175.530 176.600 -0.097 0.000 0.942 157 K CA -0.861 55.406 56.287 -0.034 0.000 0.806 157 K CB 2.311 34.796 32.500 -0.024 0.000 1.227 157 K HN 0.596 nan 8.250 nan 0.000 0.430 158 D N 0.912 121.111 120.400 -0.336 0.000 2.414 158 D HA 0.154 4.795 4.640 0.000 0.000 0.251 158 D C -1.762 174.283 176.300 -0.426 0.000 1.252 158 D CA -1.587 51.976 54.000 -0.728 0.000 0.999 158 D CB 0.135 40.270 40.800 -1.108 0.000 1.093 158 D HN 0.065 nan 8.370 nan 0.000 0.515 159 P HA -0.087 nan 4.420 nan 0.000 0.221 159 P C 0.553 177.791 177.300 -0.103 0.000 1.145 159 P CA 1.395 64.386 63.100 -0.181 0.000 0.795 159 P CB 0.124 31.764 31.700 -0.100 0.000 0.775 160 Q N -1.855 117.874 119.800 -0.119 0.000 2.280 160 Q HA 0.368 4.708 4.340 0.000 0.000 0.201 160 Q C 1.306 177.271 176.000 -0.059 0.000 0.890 160 Q CA 0.642 56.409 55.803 -0.060 0.000 0.947 160 Q CB -0.386 28.331 28.738 -0.035 0.000 1.081 160 Q HN 0.174 nan 8.270 nan 0.000 0.502 161 G N 0.351 109.102 108.800 -0.081 0.000 2.157 161 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 161 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 161 G C -0.140 174.723 174.900 -0.063 0.000 0.979 161 G CA -0.163 44.902 45.100 -0.058 0.000 0.650 161 G HN 0.263 nan 8.290 nan 0.000 0.529 162 K N 1.748 122.095 120.400 -0.088 0.000 2.270 162 K HA 0.459 4.779 4.320 0.000 0.000 0.276 162 K C -2.110 174.441 176.600 -0.080 0.000 1.023 162 K CA -1.535 54.709 56.287 -0.072 0.000 0.955 162 K CB 1.104 33.567 32.500 -0.062 0.000 0.975 162 K HN 0.102 nan 8.250 nan 0.000 0.471 163 P HA 0.065 nan 4.420 nan 0.000 0.271 163 P C -0.946 176.344 177.300 -0.017 0.000 1.216 163 P CA 0.079 63.159 63.100 -0.032 0.000 0.776 163 P CB 0.586 32.275 31.700 -0.018 0.000 0.881 164 L N 3.324 124.546 121.223 -0.002 0.000 2.356 164 L HA 0.445 4.785 4.340 0.000 0.000 0.277 164 L C 0.448 177.369 176.870 0.086 0.000 0.996 164 L CA -0.600 54.272 54.840 0.053 0.000 0.822 164 L CB 1.560 43.652 42.059 0.055 0.000 1.256 164 L HN 0.509 nan 8.230 nan 0.000 0.413 165 H N 3.255 122.325 119.070 -0.001 0.000 2.524 165 H HA 0.453 5.009 4.556 0.000 0.000 0.353 165 H C -1.575 173.758 175.328 0.008 0.000 1.136 165 H CA -0.470 55.528 56.048 -0.084 0.000 1.193 165 H CB 2.154 31.853 29.762 -0.106 0.000 1.558 165 H HN 0.564 nan 8.280 nan 0.000 0.515 166 Y N 1.489 121.552 120.300 -0.394 0.000 2.524 166 Y HA 0.333 4.883 4.550 0.000 0.000 0.344 166 Y C 0.193 175.944 175.900 -0.248 0.000 1.012 166 Y CA -1.006 56.975 58.100 -0.197 0.000 1.068 166 Y CB 1.084 39.466 38.460 -0.131 0.000 1.249 166 Y HN 0.385 nan 8.280 nan 0.000 0.468 167 D N 0.761 121.231 120.400 0.116 0.000 2.301 167 D HA 0.036 4.676 4.640 0.000 0.000 0.206 167 D C 0.103 176.435 176.300 0.054 0.000 0.979 167 D CA 0.865 54.909 54.000 0.073 0.000 0.874 167 D CB 0.419 41.280 40.800 0.101 0.000 0.968 167 D HN 0.568 nan 8.370 nan 0.000 0.510 168 R N 0.280 120.845 120.500 0.108 0.000 2.535 168 R HA 0.536 4.876 4.340 0.000 0.000 0.274 168 R C -1.903 174.321 176.300 -0.126 0.000 1.090 168 R CA -0.486 55.578 56.100 -0.059 0.000 0.930 168 R CB 1.585 31.754 30.300 -0.218 0.000 1.223 168 R HN -0.139 nan 8.270 nan 0.000 0.441 169 A N 3.862 126.573 122.820 -0.181 0.000 2.292 169 A HA 0.671 4.992 4.320 0.000 0.000 0.319 169 A C -1.501 175.896 177.584 -0.312 0.000 1.206 169 A CA -0.363 51.510 52.037 -0.272 0.000 0.835 169 A CB 0.468 19.373 19.000 -0.159 0.000 1.164 169 A HN 0.601 nan 8.150 nan 0.000 0.505 170 Y N 0.073 120.332 120.300 -0.069 0.000 2.429 170 Y HA 0.627 5.177 4.550 0.000 0.000 0.342 170 Y C 0.651 176.500 175.900 -0.086 0.000 1.004 170 Y CA -0.493 57.573 58.100 -0.057 0.000 1.075 170 Y CB 2.537 40.958 38.460 -0.065 0.000 1.214 170 Y HN 0.577 nan 8.280 nan 0.000 0.455 171 T N 4.341 118.968 114.554 0.121 0.000 2.809 171 T HA 0.692 5.042 4.350 0.000 0.000 0.284 171 T C -1.222 173.445 174.700 -0.056 0.000 0.992 171 T CA -0.399 61.705 62.100 0.007 0.000 0.957 171 T CB -0.114 68.757 68.868 0.004 0.000 0.942 171 T HN 0.389 nan 8.240 nan 0.000 0.439 172 I N 4.413 124.876 120.570 -0.178 0.000 2.389 172 I HA 0.539 4.710 4.170 0.000 0.000 0.288 172 I C 0.717 176.561 176.117 -0.455 0.000 0.999 172 I CA -0.355 60.732 61.300 -0.356 0.000 1.129 172 I CB 1.968 39.612 38.000 -0.592 0.000 1.288 172 I HN 0.714 nan 8.210 nan 0.000 0.444 173 G N 4.374 113.016 108.800 -0.263 0.000 2.368 173 G HA2 0.511 4.471 3.960 0.000 0.000 0.320 173 G HA3 0.511 4.471 3.960 0.000 0.000 0.320 173 G C -0.884 173.852 174.900 -0.274 0.000 1.158 173 G CA -0.394 44.539 45.100 -0.279 0.000 0.912 173 G HN 0.587 nan 8.290 nan 0.000 0.456 174 E N 1.879 121.804 120.200 -0.460 0.000 2.156 174 E HA 0.507 4.857 4.350 0.000 0.000 0.279 174 E C -1.248 175.102 176.600 -0.416 0.000 0.965 174 E CA -0.657 55.659 56.400 -0.139 0.000 0.789 174 E CB 0.865 30.633 29.700 0.113 0.000 1.098 174 E HN 0.268 nan 8.360 nan 0.000 0.397 175 F N 3.988 123.979 119.950 0.069 0.000 2.445 175 F HA 0.170 4.697 4.527 0.000 0.000 0.348 175 F C -0.281 175.526 175.800 0.011 0.000 1.125 175 F CA -1.162 56.857 58.000 0.031 0.000 0.983 175 F CB 1.209 40.216 39.000 0.010 0.000 1.198 175 F HN 0.343 nan 8.300 nan 0.000 0.436 176 D N 4.836 125.309 120.400 0.121 0.000 2.343 176 D HA 0.270 4.910 4.640 0.000 0.000 0.255 176 D C -0.460 175.801 176.300 -0.065 0.000 1.187 176 D CA 0.025 54.021 54.000 -0.006 0.000 0.875 176 D CB 1.327 42.139 40.800 0.020 0.000 1.136 176 D HN 0.392 nan 8.370 nan 0.000 0.469 177 L N 1.737 122.820 121.223 -0.234 0.000 2.334 177 L HA 0.356 4.696 4.340 0.000 0.000 0.273 177 L C -0.730 175.891 176.870 -0.415 0.000 1.013 177 L CA -1.197 53.556 54.840 -0.146 0.000 0.816 177 L CB 1.257 43.292 42.059 -0.041 0.000 1.278 177 L HN 0.345 nan 8.230 nan 0.000 0.431 178 Y N 2.586 122.965 120.300 0.133 0.000 2.658 178 Y HA 0.369 4.919 4.550 0.000 0.000 0.362 178 Y C -0.155 175.839 175.900 0.158 0.000 1.017 178 Y CA -0.767 57.416 58.100 0.139 0.000 1.134 178 Y CB 0.421 38.950 38.460 0.116 0.000 1.144 178 Y HN 0.255 nan 8.280 nan 0.000 0.655 179 I N 3.749 124.459 120.570 0.234 0.000 2.396 179 I HA 0.242 4.412 4.170 0.000 0.000 0.289 179 I C -2.317 174.025 176.117 0.374 0.000 1.056 179 I CA -2.635 58.810 61.300 0.241 0.000 1.365 179 I CB 0.492 38.501 38.000 0.015 0.000 1.407 179 I HN 0.184 nan 8.210 nan 0.000 0.509 180 P HA 0.219 nan 4.420 nan 0.000 0.269 180 P C -0.556 176.899 177.300 0.258 0.000 1.215 180 P CA -0.199 63.071 63.100 0.283 0.000 0.780 180 P CB 0.808 32.688 31.700 0.301 0.000 0.898 181 K N 0.601 121.074 120.400 0.121 0.000 2.281 181 K HA 0.661 4.981 4.320 0.000 0.000 0.242 181 K C 0.435 177.032 176.600 -0.007 0.000 0.971 181 K CA -0.859 55.425 56.287 -0.005 0.000 0.834 181 K CB 1.758 34.183 32.500 -0.125 0.000 1.181 181 K HN 0.520 nan 8.250 nan 0.000 0.435 182 G N 0.639 109.414 108.800 -0.041 0.000 2.537 182 G HA2 0.197 4.157 3.960 0.000 0.000 0.297 182 G HA3 0.197 4.157 3.960 0.000 0.000 0.297 182 G C -1.559 173.319 174.900 -0.038 0.000 1.310 182 G CA -1.104 43.977 45.100 -0.031 0.000 1.027 182 G HN 0.368 nan 8.290 nan 0.000 0.505 183 P HA -0.094 nan 4.420 nan 0.000 0.219 183 P C 0.908 178.185 177.300 -0.038 0.000 1.146 183 P CA 1.468 64.551 63.100 -0.028 0.000 0.808 183 P CB 0.054 31.743 31.700 -0.019 0.000 0.779 184 D N -0.839 119.535 120.400 -0.043 0.000 2.348 184 D HA -0.009 4.631 4.640 0.000 0.000 0.216 184 D C 1.543 177.802 176.300 -0.068 0.000 0.970 184 D CA 1.076 55.047 54.000 -0.048 0.000 0.889 184 D CB -1.091 39.684 40.800 -0.043 0.000 0.912 184 D HN 0.303 nan 8.370 nan 0.000 0.524 185 G N -0.233 108.513 108.800 -0.089 0.000 2.176 185 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 185 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 185 G C 0.142 174.915 174.900 -0.210 0.000 0.979 185 G CA 0.175 45.194 45.100 -0.135 0.000 0.641 185 G HN 0.469 nan 8.290 nan 0.000 0.530 186 K N -0.275 120.025 120.400 -0.167 0.000 2.098 186 K HA 0.502 4.822 4.320 0.000 0.000 0.258 186 K C -0.199 176.293 176.600 -0.179 0.000 0.973 186 K CA -0.870 55.310 56.287 -0.178 0.000 0.898 186 K CB 0.907 33.362 32.500 -0.074 0.000 1.057 186 K HN 0.105 nan 8.250 nan 0.000 0.447 187 Y N 1.946 122.245 120.300 -0.003 0.000 2.620 187 Y HA -0.030 4.520 4.550 0.000 0.000 0.330 187 Y C 0.835 176.696 175.900 -0.065 0.000 1.186 187 Y CA 0.435 58.535 58.100 -0.001 0.000 1.467 187 Y CB 0.207 38.693 38.460 0.043 0.000 1.262 187 Y HN 0.273 nan 8.280 nan 0.000 0.550 188 K N 2.433 122.865 120.400 0.054 0.000 2.258 188 K HA 0.073 4.393 4.320 0.000 0.000 0.264 188 K C -0.491 175.914 176.600 -0.325 0.000 1.007 188 K CA -0.295 55.856 56.287 -0.225 0.000 0.941 188 K CB 0.427 32.677 32.500 -0.416 0.000 0.966 188 K HN 0.586 nan 8.250 nan 0.000 0.480 189 D N 2.213 122.367 120.400 -0.410 0.000 2.481 189 D HA 0.174 4.814 4.640 0.000 0.000 0.246 189 D C -1.415 174.684 176.300 -0.334 0.000 1.109 189 D CA -0.459 53.384 54.000 -0.262 0.000 0.845 189 D CB 0.665 41.400 40.800 -0.107 0.000 1.160 189 D HN 0.283 nan 8.370 nan 0.000 0.534 190 Y N 1.189 121.517 120.300 0.047 0.000 2.360 190 Y HA 0.446 4.997 4.550 0.000 0.000 0.337 190 Y C 1.322 177.247 175.900 0.041 0.000 1.039 190 Y CA -0.823 57.307 58.100 0.049 0.000 1.109 190 Y CB 2.111 40.611 38.460 0.066 0.000 1.201 190 Y HN 0.481 nan 8.280 nan 0.000 0.458 191 A N 1.567 124.504 122.820 0.195 0.000 1.930 191 A HA 0.006 4.327 4.320 0.000 0.000 0.217 191 A C 1.064 178.717 177.584 0.116 0.000 1.175 191 A CA 1.755 53.863 52.037 0.119 0.000 0.627 191 A CB -0.577 18.475 19.000 0.088 0.000 0.815 191 A HN 0.723 nan 8.150 nan 0.000 0.443 192 T N -5.066 109.572 114.554 0.139 0.000 2.916 192 T HA 0.495 4.845 4.350 0.000 0.000 0.292 192 T C 0.661 175.428 174.700 0.112 0.000 1.064 192 T CA -0.182 61.980 62.100 0.103 0.000 1.011 192 T CB 1.086 70.001 68.868 0.078 0.000 1.152 192 T HN 0.140 nan 8.240 nan 0.000 0.510 193 L N 1.805 123.090 121.223 0.103 0.000 2.017 193 L HA 0.218 4.558 4.340 0.000 0.000 0.208 193 L C 2.769 179.777 176.870 0.231 0.000 1.073 193 L CA 2.537 57.468 54.840 0.153 0.000 0.745 193 L CB -1.421 40.697 42.059 0.099 0.000 0.894 193 L HN 0.946 nan 8.230 nan 0.000 0.432 194 A N -0.986 121.935 122.820 0.167 0.000 1.972 194 A HA -0.222 4.099 4.320 0.000 0.000 0.219 194 A C 2.155 179.741 177.584 0.003 0.000 1.169 194 A CA 1.732 53.838 52.037 0.115 0.000 0.635 194 A CB -0.626 18.414 19.000 0.066 0.000 0.810 194 A HN 0.629 nan 8.150 nan 0.000 0.446 195 E N 0.074 120.256 120.200 -0.031 0.000 2.204 195 E HA -0.126 4.225 4.350 0.000 0.000 0.194 195 E C 2.138 178.422 176.600 -0.526 0.000 0.989 195 E CA 1.186 57.515 56.400 -0.118 0.000 0.824 195 E CB -0.098 29.632 29.700 0.050 0.000 0.756 195 E HN 0.806 nan 8.360 nan 0.000 0.477 196 S N -0.332 114.972 115.700 -0.661 0.000 2.527 196 S HA -0.113 4.357 4.470 0.000 0.000 0.222 196 S C 1.779 176.074 174.600 -0.509 0.000 0.985 196 S CA 0.008 57.578 58.200 -1.050 0.000 0.921 196 S CB -0.215 62.702 63.200 -0.471 0.000 0.772 196 S HN 0.357 nan 8.310 nan 0.000 0.529 197 Y N 2.966 122.926 120.300 -0.566 0.000 2.070 197 Y HA 0.090 4.640 4.550 0.000 0.000 0.279 197 Y C 2.496 178.027 175.900 -0.616 0.000 1.134 197 Y CA 1.521 59.084 58.100 -0.895 0.000 1.113 197 Y CB -1.174 36.666 38.460 -1.034 0.000 0.981 197 Y HN 0.241 nan 8.280 nan 0.000 0.487 198 G N -0.265 108.113 108.800 -0.703 0.000 2.422 198 G HA2 -0.262 3.699 3.960 0.000 0.000 0.218 198 G HA3 -0.262 3.699 3.960 0.000 0.000 0.218 198 G C 1.309 175.964 174.900 -0.409 0.000 1.146 198 G CA 1.174 45.900 45.100 -0.624 0.000 0.769 198 G HN 0.441 nan 8.290 nan 0.000 0.547 199 D N 0.160 120.397 120.400 -0.271 0.000 2.144 199 D HA -0.052 4.588 4.640 0.000 0.000 0.200 199 D C 2.736 178.977 176.300 -0.098 0.000 0.978 199 D CA 1.354 55.290 54.000 -0.107 0.000 0.833 199 D CB -0.477 40.358 40.800 0.059 0.000 0.961 199 D HN 0.223 nan 8.370 nan 0.000 0.470 200 T N 0.400 114.849 114.554 -0.174 0.000 2.777 200 T HA -0.068 4.283 4.350 0.000 0.000 0.266 200 T C 2.261 176.872 174.700 -0.149 0.000 1.040 200 T CA 0.552 62.605 62.100 -0.077 0.000 1.141 200 T CB -0.283 68.572 68.868 -0.023 0.000 0.868 200 T HN -0.039 nan 8.240 nan 0.000 0.444 201 V N 1.702 121.402 119.914 -0.358 0.000 2.332 201 V HA -0.251 3.870 4.120 0.000 0.000 0.248 201 V C 2.650 178.622 176.094 -0.202 0.000 1.055 201 V CA 1.918 64.023 62.300 -0.326 0.000 1.038 201 V CB -0.700 30.814 31.823 -0.515 0.000 0.651 201 V HN 0.516 nan 8.190 nan 0.000 0.450 202 Q N -0.336 119.358 119.800 -0.175 0.000 2.084 202 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 202 Q C 2.176 178.155 176.000 -0.035 0.000 0.978 202 Q CA 2.208 57.954 55.803 -0.095 0.000 0.844 202 Q CB -0.039 28.652 28.738 -0.078 0.000 0.898 202 Q HN 0.556 nan 8.270 nan 0.000 0.426 203 V N 0.587 120.506 119.914 0.008 0.000 2.379 203 V HA -0.271 3.849 4.120 0.000 0.000 0.245 203 V C 2.328 178.467 176.094 0.076 0.000 1.044 203 V CA 1.775 64.137 62.300 0.103 0.000 1.036 203 V CB -0.547 31.406 31.823 0.217 0.000 0.664 203 V HN 0.424 nan 8.190 nan 0.000 0.453 204 M N -0.315 119.216 119.600 -0.115 0.000 2.106 204 M HA -0.240 4.241 4.480 0.000 0.000 0.259 204 M C 2.397 178.555 176.300 -0.237 0.000 1.068 204 M CA 2.011 57.034 55.300 -0.461 0.000 1.100 204 M CB -0.504 31.827 32.600 -0.448 0.000 1.351 204 M HN 0.198 nan 8.290 nan 0.000 0.404 205 R N -0.408 120.018 120.500 -0.124 0.000 2.193 205 R HA -0.096 4.244 4.340 0.000 0.000 0.229 205 R C 2.209 178.495 176.300 -0.023 0.000 1.110 205 R CA 1.728 57.785 56.100 -0.071 0.000 0.988 205 R CB -0.755 29.508 30.300 -0.062 0.000 0.871 205 R HN 0.555 nan 8.270 nan 0.000 0.458 206 T N -1.424 113.136 114.554 0.009 0.000 3.035 206 T HA 0.016 4.367 4.350 0.000 0.000 0.268 206 T C 1.214 175.959 174.700 0.074 0.000 1.109 206 T CA 0.570 62.697 62.100 0.046 0.000 1.119 206 T CB -0.159 68.751 68.868 0.070 0.000 0.900 206 T HN 0.315 nan 8.240 nan 0.000 0.503 207 L N -0.118 121.157 121.223 0.087 0.000 4.696 207 L HA -0.143 4.197 4.340 0.000 0.000 0.425 207 L C -0.330 176.688 176.870 0.246 0.000 1.115 207 L CA 0.738 55.663 54.840 0.142 0.000 0.996 207 L CB -2.783 39.324 42.059 0.079 0.000 2.077 207 L HN 0.364 nan 8.230 nan 0.000 0.792 208 T N 0.485 115.199 114.554 0.267 0.000 2.788 208 T HA 0.497 4.847 4.350 0.000 0.000 0.296 208 T C -2.237 172.550 174.700 0.145 0.000 1.009 208 T CA -1.185 61.020 62.100 0.174 0.000 0.949 208 T CB 1.622 70.550 68.868 0.099 0.000 0.946 208 T HN -0.133 nan 8.240 nan 0.000 0.453 209 P HA 0.138 nan 4.420 nan 0.000 0.271 209 P C 0.846 178.025 177.300 -0.203 0.000 1.216 209 P CA -0.302 62.511 63.100 -0.477 0.000 0.776 209 P CB 0.661 32.097 31.700 -0.440 0.000 0.881 210 S N 1.154 116.758 115.700 -0.161 0.000 2.414 210 S HA -0.020 4.450 4.470 0.000 0.000 0.227 210 S C 0.517 174.899 174.600 -0.362 0.000 1.022 210 S CA 0.700 58.844 58.200 -0.092 0.000 0.958 210 S CB -0.552 62.730 63.200 0.138 0.000 0.797 210 S HN 0.522 nan 8.310 nan 0.000 0.493 211 H N -0.481 118.485 119.070 -0.173 0.000 3.012 211 H HA 0.576 5.132 4.556 0.000 0.000 0.367 211 H C -1.426 173.808 175.328 -0.156 0.000 1.211 211 H CA -0.912 55.044 56.048 -0.154 0.000 1.139 211 H CB 1.742 31.403 29.762 -0.168 0.000 1.838 211 H HN 0.143 nan 8.280 nan 0.000 0.550 212 I N 2.655 123.222 120.570 -0.005 0.000 2.500 212 I HA 0.248 4.418 4.170 0.000 0.000 0.286 212 I C -0.292 175.813 176.117 -0.020 0.000 1.063 212 I CA -0.979 60.311 61.300 -0.017 0.000 1.062 212 I CB 2.035 40.001 38.000 -0.057 0.000 1.223 212 I HN 0.240 nan 8.210 nan 0.000 0.435 213 V N 2.055 122.012 119.914 0.072 0.000 2.914 213 V HA 0.618 4.739 4.120 0.000 0.000 0.314 213 V C -0.870 175.403 176.094 0.298 0.000 1.084 213 V CA -0.697 61.645 62.300 0.071 0.000 0.963 213 V CB 2.291 34.145 31.823 0.051 0.000 1.025 213 V HN 0.351 nan 8.190 nan 0.000 0.432 214 F N 2.877 122.846 119.950 0.032 0.000 2.410 214 F HA 0.525 5.053 4.527 0.000 0.000 0.348 214 F C 1.097 176.937 175.800 0.068 0.000 1.106 214 F CA -0.653 57.372 58.000 0.042 0.000 1.163 214 F CB 0.264 39.267 39.000 0.004 0.000 1.129 214 F HN 0.863 nan 8.300 nan 0.000 0.516 215 N N 1.695 120.581 118.700 0.309 0.000 2.735 215 N HA -0.185 4.555 4.740 0.000 0.000 0.248 215 N C 0.944 176.485 175.510 0.053 0.000 1.083 215 N CA 1.329 54.480 53.050 0.169 0.000 0.703 215 N CB -1.242 37.311 38.487 0.109 0.000 1.005 215 N HN 1.059 nan 8.380 nan 0.000 0.550 216 G N -1.542 107.259 108.800 0.001 0.000 2.232 216 G HA2 -0.312 3.649 3.960 0.000 0.000 0.226 216 G HA3 -0.312 3.649 3.960 0.000 0.000 0.226 216 G C -0.083 174.763 174.900 -0.090 0.000 0.996 216 G CA 0.706 45.728 45.100 -0.130 0.000 0.626 216 G HN 0.923 nan 8.290 nan 0.000 0.509 217 K N -1.026 119.353 120.400 -0.035 0.000 2.607 217 K HA 0.671 4.992 4.320 0.000 0.000 0.287 217 K C -0.559 176.018 176.600 -0.037 0.000 0.996 217 K CA -0.886 55.368 56.287 -0.054 0.000 0.876 217 K CB 1.518 33.980 32.500 -0.063 0.000 1.496 217 K HN 0.364 nan 8.250 nan 0.000 0.415 218 V N 1.681 121.564 119.914 -0.051 0.000 2.540 218 V HA 0.228 4.348 4.120 0.000 0.000 0.297 218 V C 1.426 177.485 176.094 -0.059 0.000 1.024 218 V CA 1.609 63.873 62.300 -0.059 0.000 1.105 218 V CB 0.050 31.854 31.823 -0.032 0.000 0.938 218 V HN 1.086 nan 8.190 nan 0.000 0.482 219 G N 3.965 112.711 108.800 -0.089 0.000 2.155 219 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 219 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 219 G C 1.001 175.874 174.900 -0.045 0.000 0.983 219 G CA 0.519 45.569 45.100 -0.084 0.000 0.676 219 G HN 1.380 nan 8.290 nan 0.000 0.528 220 A N -0.487 122.322 122.820 -0.019 0.000 1.917 220 A HA 0.179 4.499 4.320 0.000 0.000 0.219 220 A C 1.820 179.417 177.584 0.022 0.000 1.182 220 A CA 1.668 53.712 52.037 0.012 0.000 0.633 220 A CB -0.171 18.854 19.000 0.041 0.000 0.819 220 A HN 1.008 nan 8.150 nan 0.000 0.448 221 L N 1.017 122.258 121.223 0.030 0.000 3.084 221 L HA 0.246 4.586 4.340 0.000 0.000 0.238 221 L C 0.254 177.126 176.870 0.004 0.000 1.327 221 L CA -0.057 54.803 54.840 0.034 0.000 1.094 221 L CB -0.332 41.780 42.059 0.088 0.000 1.477 221 L HN 0.479 nan 8.230 nan 0.000 0.514 222 T N -4.250 110.300 114.554 -0.007 0.000 2.865 222 T HA 0.802 5.152 4.350 0.000 0.000 0.294 222 T C 0.544 175.285 174.700 0.068 0.000 1.119 222 T CA 0.035 62.148 62.100 0.022 0.000 1.007 222 T CB 2.522 71.332 68.868 -0.097 0.000 1.225 222 T HN 0.351 nan 8.240 nan 0.000 0.515 223 G N 1.210 110.082 108.800 0.119 0.000 2.583 223 G HA2 -0.049 3.911 3.960 0.000 0.000 0.292 223 G HA3 -0.049 3.911 3.960 0.000 0.000 0.292 223 G C 1.244 176.183 174.900 0.066 0.000 1.203 223 G CA 1.072 46.222 45.100 0.084 0.000 0.987 223 G HN 1.922 nan 8.290 nan 0.000 0.554 224 A N -0.305 122.544 122.820 0.048 0.000 2.121 224 A HA 0.098 4.418 4.320 0.000 0.000 0.218 224 A C 1.853 179.462 177.584 0.041 0.000 1.154 224 A CA 2.121 54.182 52.037 0.041 0.000 0.679 224 A CB -0.297 18.724 19.000 0.034 0.000 0.795 224 A HN 0.588 nan 8.150 nan 0.000 0.458 225 N N 0.007 118.730 118.700 0.039 0.000 2.230 225 N HA 0.246 4.987 4.740 0.000 0.000 0.202 225 N C 0.413 175.938 175.510 0.025 0.000 1.119 225 N CA 0.613 53.682 53.050 0.032 0.000 0.851 225 N CB 0.148 38.651 38.487 0.026 0.000 0.990 225 N HN 0.432 nan 8.380 nan 0.000 0.497 226 A N 0.924 123.768 122.820 0.042 0.000 2.483 226 A HA 0.250 4.570 4.320 0.000 0.000 0.238 226 A C 0.641 178.209 177.584 -0.027 0.000 1.070 226 A CA -0.176 51.888 52.037 0.045 0.000 0.770 226 A CB 0.181 19.246 19.000 0.107 0.000 1.008 226 A HN 0.249 nan 8.150 nan 0.000 0.497 227 L N 1.289 122.439 121.223 -0.121 0.000 2.467 227 L HA 0.369 4.709 4.340 0.000 0.000 0.270 227 L C 0.991 177.782 176.870 -0.132 0.000 1.205 227 L CA -0.043 54.597 54.840 -0.333 0.000 0.828 227 L CB 0.401 42.034 42.059 -0.710 0.000 1.101 227 L HN 0.900 nan 8.230 nan 0.000 0.479 228 T N -0.713 113.830 114.554 -0.018 0.000 2.908 228 T HA 0.891 5.242 4.350 0.000 0.000 0.290 228 T C -0.516 174.233 174.700 0.081 0.000 1.034 228 T CA -0.616 61.507 62.100 0.039 0.000 1.010 228 T CB 2.394 71.305 68.868 0.072 0.000 1.068 228 T HN 0.869 nan 8.240 nan 0.000 0.481 229 A N 1.429 124.209 122.820 -0.067 0.000 2.536 229 A HA 0.865 5.185 4.320 0.000 0.000 0.293 229 A C -1.471 176.031 177.584 -0.138 0.000 1.119 229 A CA -1.234 50.737 52.037 -0.109 0.000 0.654 229 A CB 1.371 20.159 19.000 -0.354 0.000 1.291 229 A HN 1.224 nan 8.150 nan 0.000 0.439 230 K N -0.274 120.083 120.400 -0.070 0.000 2.480 230 K HA 0.758 5.078 4.320 0.000 0.000 0.258 230 K C -1.079 175.545 176.600 0.040 0.000 0.990 230 K CA -0.890 55.384 56.287 -0.022 0.000 0.857 230 K CB 1.725 34.239 32.500 0.022 0.000 1.384 230 K HN 0.387 nan 8.250 nan 0.000 0.446 231 V N 1.621 121.578 119.914 0.071 0.000 2.540 231 V HA 0.194 4.314 4.120 0.000 0.000 0.297 231 V C 1.325 177.472 176.094 0.087 0.000 1.024 231 V CA 1.884 64.253 62.300 0.114 0.000 1.105 231 V CB -0.112 31.771 31.823 0.099 0.000 0.938 231 V HN 1.142 nan 8.190 nan 0.000 0.482 232 G N 3.673 112.526 108.800 0.088 0.000 2.213 232 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 232 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 232 G C 0.191 175.129 174.900 0.064 0.000 0.992 232 G CA 0.168 45.298 45.100 0.050 0.000 0.632 232 G HN 0.712 nan 8.290 nan 0.000 0.511 233 E N 1.310 121.580 120.200 0.117 0.000 2.283 233 E HA 0.530 4.880 4.350 0.000 0.000 0.278 233 E C -0.378 176.317 176.600 0.158 0.000 1.027 233 E CA -0.108 56.377 56.400 0.140 0.000 0.843 233 E CB 0.563 30.359 29.700 0.160 0.000 1.062 233 E HN 0.119 nan 8.360 nan 0.000 0.401 234 T N 3.524 118.153 114.554 0.125 0.000 2.767 234 T HA 0.341 4.692 4.350 0.000 0.000 0.288 234 T C -0.386 174.412 174.700 0.164 0.000 0.963 234 T CA -0.724 61.440 62.100 0.107 0.000 1.019 234 T CB 0.950 69.890 68.868 0.119 0.000 0.923 234 T HN 0.377 nan 8.240 nan 0.000 0.468 235 V N 2.247 122.255 119.914 0.157 0.000 2.581 235 V HA 0.791 4.911 4.120 0.000 0.000 0.303 235 V C -0.609 175.515 176.094 0.051 0.000 1.041 235 V CA -1.267 61.123 62.300 0.150 0.000 0.907 235 V CB 1.552 33.558 31.823 0.305 0.000 0.994 235 V HN 0.687 nan 8.190 nan 0.000 0.442 236 L N 5.232 126.377 121.223 -0.130 0.000 2.272 236 L HA 0.591 4.931 4.340 0.000 0.000 0.289 236 L C -0.576 176.231 176.870 -0.106 0.000 1.032 236 L CA -0.127 54.562 54.840 -0.250 0.000 0.810 236 L CB 0.863 42.423 42.059 -0.831 0.000 1.205 236 L HN 0.739 nan 8.230 nan 0.000 0.422 237 L N 7.076 128.299 121.223 0.000 0.000 2.264 237 L HA 0.453 4.794 4.340 0.000 0.000 0.287 237 L C -0.410 176.513 176.870 0.087 0.000 1.039 237 L CA -0.318 54.539 54.840 0.028 0.000 0.829 237 L CB 0.810 42.855 42.059 -0.025 0.000 1.211 237 L HN 0.545 nan 8.230 nan 0.000 0.427 238 I N 2.611 123.204 120.570 0.038 0.000 2.342 238 I HA 0.215 4.385 4.170 0.000 0.000 0.291 238 I C -0.203 175.957 176.117 0.070 0.000 1.010 238 I CA -0.187 61.144 61.300 0.052 0.000 1.308 238 I CB 0.772 38.763 38.000 -0.016 0.000 1.400 238 I HN 0.550 nan 8.210 nan 0.000 0.488 239 H N 4.704 123.793 119.070 0.033 0.000 2.727 239 H HA 0.463 5.019 4.556 0.000 0.000 0.330 239 H C -0.684 174.599 175.328 -0.074 0.000 0.986 239 H CA -0.493 55.551 56.048 -0.006 0.000 1.251 239 H CB 1.195 31.021 29.762 0.108 0.000 1.493 239 H HN 0.662 nan 8.280 nan 0.000 0.515 240 S N 4.622 120.276 115.700 -0.076 0.000 2.537 240 S HA 0.443 4.913 4.470 0.000 0.000 0.301 240 S C -0.756 173.747 174.600 -0.160 0.000 1.092 240 S CA -0.966 57.169 58.200 -0.109 0.000 1.048 240 S CB 2.281 65.361 63.200 -0.200 0.000 1.053 240 S HN 0.638 nan 8.310 nan 0.000 0.501 241 Q N 0.914 120.622 119.800 -0.153 0.000 2.374 241 Q HA 0.486 4.827 4.340 0.000 0.000 0.250 241 Q C 0.043 175.932 176.000 -0.186 0.000 0.918 241 Q CA -0.412 55.267 55.803 -0.206 0.000 0.778 241 Q CB 1.661 30.324 28.738 -0.125 0.000 1.328 241 Q HN 0.960 nan 8.270 nan 0.000 0.445 242 A N 3.157 125.835 122.820 -0.238 0.000 2.167 242 A HA -0.028 4.292 4.320 0.000 0.000 0.214 242 A C 1.185 178.682 177.584 -0.145 0.000 1.151 242 A CA 1.482 53.402 52.037 -0.195 0.000 0.735 242 A CB 0.152 19.011 19.000 -0.235 0.000 0.802 242 A HN 0.629 nan 8.150 nan 0.000 0.467 243 N N -1.867 116.773 118.700 -0.100 0.000 2.218 243 N HA 0.156 4.896 4.740 0.000 0.000 0.224 243 N C 0.133 175.641 175.510 -0.004 0.000 1.248 243 N CA 0.024 53.052 53.050 -0.037 0.000 0.875 243 N CB 0.564 39.061 38.487 0.017 0.000 1.165 243 N HN 0.304 nan 8.380 nan 0.000 0.485 244 R N 0.147 120.632 120.500 -0.025 0.000 2.668 244 R HA 0.252 4.592 4.340 0.000 0.000 0.272 244 R C -1.530 174.725 176.300 -0.074 0.000 1.019 244 R CA -0.660 55.434 56.100 -0.008 0.000 0.894 244 R CB 0.996 31.321 30.300 0.040 0.000 1.228 244 R HN 0.055 nan 8.270 nan 0.000 0.460 245 D N 1.097 121.447 120.400 -0.083 0.000 2.423 245 D HA 0.110 4.751 4.640 0.000 0.000 0.238 245 D C -0.127 176.042 176.300 -0.219 0.000 1.142 245 D CA 0.763 54.617 54.000 -0.243 0.000 0.884 245 D CB 1.478 42.203 40.800 -0.124 0.000 1.199 245 D HN 0.398 nan 8.370 nan 0.000 0.438 246 T N -0.473 113.849 114.554 -0.386 0.000 2.864 246 T HA 0.560 4.910 4.350 0.000 0.000 0.299 246 T C -1.424 173.081 174.700 -0.325 0.000 1.166 246 T CA -1.019 60.925 62.100 -0.259 0.000 1.007 246 T CB 1.081 69.836 68.868 -0.188 0.000 1.219 246 T HN 0.514 nan 8.240 nan 0.000 0.506 247 R N 2.082 122.454 120.500 -0.212 0.000 2.629 247 R HA 0.419 4.759 4.340 0.000 0.000 0.275 247 R C -3.152 172.916 176.300 -0.387 0.000 1.719 247 R CA -1.822 54.180 56.100 -0.164 0.000 1.472 247 R CB 0.682 31.025 30.300 0.071 0.000 1.237 247 R HN 0.312 nan 8.270 nan 0.000 0.589 248 P HA 0.016 nan 4.420 nan 0.000 0.269 248 P C -1.050 175.547 177.300 -1.171 0.000 1.209 248 P CA 0.184 62.655 63.100 -1.047 0.000 0.776 248 P CB 0.451 31.415 31.700 -1.228 0.000 0.876 249 H N 1.416 119.948 119.070 -0.897 0.000 3.029 249 H HA 0.563 5.119 4.556 0.000 0.000 0.358 249 H C -1.884 173.322 175.328 -0.202 0.000 1.129 249 H CA -0.845 54.888 56.048 -0.524 0.000 1.230 249 H CB 0.840 30.519 29.762 -0.139 0.000 1.827 249 H HN 0.174 nan 8.280 nan 0.000 0.530 250 L N 6.380 127.331 121.223 -0.452 0.000 2.277 250 L HA 0.437 4.777 4.340 0.000 0.000 0.284 250 L C -0.956 175.792 176.870 -0.204 0.000 1.028 250 L CA -0.313 54.492 54.840 -0.058 0.000 0.835 250 L CB 0.305 42.399 42.059 0.059 0.000 1.215 250 L HN 0.631 nan 8.230 nan 0.000 0.425 251 I N 6.209 126.880 120.570 0.169 0.000 2.587 251 I HA 0.256 4.426 4.170 0.000 0.000 0.284 251 I C 1.428 177.631 176.117 0.144 0.000 1.134 251 I CA 0.817 62.263 61.300 0.244 0.000 1.410 251 I CB 0.131 38.299 38.000 0.280 0.000 1.392 251 I HN 0.914 nan 8.210 nan 0.000 0.545 252 G N 4.176 113.016 108.800 0.067 0.000 2.195 252 G HA2 -0.170 3.790 3.960 0.000 0.000 0.246 252 G HA3 -0.170 3.790 3.960 0.000 0.000 0.246 252 G C 0.329 175.323 174.900 0.157 0.000 0.984 252 G CA -0.150 44.965 45.100 0.026 0.000 0.633 252 G HN 0.996 nan 8.290 nan 0.000 0.525 253 G N -1.498 107.326 108.800 0.040 0.000 3.251 253 G HA2 0.768 4.728 3.960 0.000 0.000 0.248 253 G HA3 0.768 4.728 3.960 0.000 0.000 0.248 253 G C -0.927 173.562 174.900 -0.684 0.000 1.320 253 G CA -0.313 44.642 45.100 -0.240 0.000 0.982 253 G HN 0.568 nan 8.290 nan 0.000 0.575 254 H N -2.593 116.077 119.070 -0.666 0.000 2.966 254 H HA 0.551 5.108 4.556 0.000 0.000 0.330 254 H C 0.034 175.205 175.328 -0.261 0.000 1.292 254 H CA -0.113 55.788 56.048 -0.246 0.000 1.127 254 H CB 1.877 31.614 29.762 -0.042 0.000 1.863 254 H HN 0.780 nan 8.280 nan 0.000 0.543 255 G N 0.335 109.139 108.800 0.006 0.000 2.475 255 G HA2 0.117 4.078 3.960 0.000 0.000 0.322 255 G HA3 0.117 4.078 3.960 0.000 0.000 0.322 255 G C -0.183 174.572 174.900 -0.241 0.000 1.044 255 G CA -0.329 44.534 45.100 -0.395 0.000 1.047 255 G HN 0.572 nan 8.290 nan 0.000 0.436 256 D N 2.046 122.377 120.400 -0.114 0.000 2.097 256 D HA -0.046 4.595 4.640 0.000 0.000 0.195 256 D C -0.026 175.886 176.300 -0.647 0.000 0.989 256 D CA 1.224 55.052 54.000 -0.286 0.000 0.827 256 D CB 0.220 40.928 40.800 -0.153 0.000 0.966 256 D HN 0.573 nan 8.370 nan 0.000 0.456 257 W N -0.432 120.738 121.300 -0.217 0.000 2.900 257 W HA 0.485 5.145 4.660 0.000 0.000 0.336 257 W C -1.257 174.966 176.519 -0.494 0.000 1.064 257 W CA -0.742 56.374 57.345 -0.381 0.000 1.237 257 W CB 1.713 30.942 29.460 -0.384 0.000 1.391 257 W HN -0.462 nan 8.180 nan 0.000 0.468 258 V N 2.825 122.530 119.914 -0.348 0.000 2.588 258 V HA 0.399 4.520 4.120 0.000 0.000 0.304 258 V C -0.825 175.077 176.094 -0.319 0.000 1.042 258 V CA -0.944 61.139 62.300 -0.362 0.000 0.877 258 V CB 1.804 33.296 31.823 -0.551 0.000 0.996 258 V HN 0.532 nan 8.190 nan 0.000 0.425 259 W N 4.124 125.429 121.300 0.008 0.000 2.309 259 W HA 0.311 4.971 4.660 0.000 0.000 0.332 259 W C 1.178 177.700 176.519 0.006 0.000 0.962 259 W CA -0.378 56.990 57.345 0.038 0.000 1.497 259 W CB 1.041 30.553 29.460 0.088 0.000 1.308 259 W HN 0.966 nan 8.180 nan 0.000 0.384 260 E N -0.089 120.221 120.200 0.184 0.000 2.152 260 E HA -0.167 4.183 4.350 0.000 0.000 0.192 260 E C 1.644 178.337 176.600 0.154 0.000 0.983 260 E CA 1.767 58.291 56.400 0.208 0.000 0.818 260 E CB -0.207 29.656 29.700 0.271 0.000 0.758 260 E HN 0.194 nan 8.360 nan 0.000 0.467 261 T N -2.898 111.731 114.554 0.125 0.000 3.085 261 T HA 0.246 4.596 4.350 0.000 0.000 0.263 261 T C 1.582 176.253 174.700 -0.048 0.000 1.127 261 T CA 0.316 62.448 62.100 0.054 0.000 1.103 261 T CB 0.146 69.049 68.868 0.059 0.000 0.921 261 T HN 0.483 nan 8.240 nan 0.000 0.510 262 G N 1.490 110.270 108.800 -0.034 0.000 2.137 262 G HA2 -0.188 3.772 3.960 0.000 0.000 0.237 262 G HA3 -0.188 3.772 3.960 0.000 0.000 0.237 262 G C -0.226 174.292 174.900 -0.636 0.000 1.002 262 G CA -0.220 44.716 45.100 -0.273 0.000 0.702 262 G HN 0.538 nan 8.290 nan 0.000 0.515 263 K N 0.103 120.280 120.400 -0.373 0.000 2.425 263 K HA 0.534 4.854 4.320 0.000 0.000 0.259 263 K C 0.422 176.901 176.600 -0.202 0.000 0.978 263 K CA -1.238 54.800 56.287 -0.415 0.000 0.883 263 K CB 0.725 33.112 32.500 -0.188 0.000 1.110 263 K HN -0.014 nan 8.250 nan 0.000 0.436 264 F N 0.807 120.593 119.950 -0.274 0.000 2.604 264 F HA -0.035 4.492 4.527 0.000 0.000 0.298 264 F C 1.911 177.689 175.800 -0.036 0.000 1.131 264 F CA 0.322 58.096 58.000 -0.378 0.000 1.457 264 F CB -0.628 38.088 39.000 -0.473 0.000 1.095 264 F HN 0.610 nan 8.300 nan 0.000 0.574 265 A N -0.820 122.102 122.820 0.170 0.000 2.167 265 A HA -0.006 4.315 4.320 0.000 0.000 0.214 265 A C 1.042 178.728 177.584 0.170 0.000 1.151 265 A CA 0.235 52.362 52.037 0.149 0.000 0.735 265 A CB -0.539 18.523 19.000 0.103 0.000 0.802 265 A HN 0.143 nan 8.150 nan 0.000 0.467 266 N N 1.420 120.257 118.700 0.229 0.000 2.498 266 N HA 0.305 5.045 4.740 0.000 0.000 0.287 266 N C -2.974 172.701 175.510 0.274 0.000 1.097 266 N CA -1.442 51.739 53.050 0.217 0.000 0.973 266 N CB 0.720 39.326 38.487 0.197 0.000 1.153 266 N HN 0.117 nan 8.380 nan 0.000 0.472 267 P HA 0.114 nan 4.420 nan 0.000 0.267 267 P C -2.420 174.825 177.300 -0.091 0.000 1.205 267 P CA -0.685 62.436 63.100 0.035 0.000 0.765 267 P CB -0.090 31.614 31.700 0.006 0.000 0.828 268 P HA 0.148 nan 4.420 nan 0.000 0.274 268 P C -0.308 176.906 177.300 -0.144 0.000 1.246 268 P CA -0.096 62.590 63.100 -0.689 0.000 0.795 268 P CB 0.918 31.759 31.700 -1.433 0.000 1.006 269 Q N 0.341 120.069 119.800 -0.120 0.000 2.214 269 Q HA 0.400 4.740 4.340 0.000 0.000 0.251 269 Q C 0.300 176.245 176.000 -0.092 0.000 0.936 269 Q CA -0.668 55.124 55.803 -0.019 0.000 0.894 269 Q CB 1.676 30.386 28.738 -0.046 0.000 1.252 269 Q HN 0.477 nan 8.270 nan 0.000 0.448 270 R N 0.061 120.408 120.500 -0.256 0.000 2.832 270 R HA 0.427 4.767 4.340 0.000 0.000 0.271 270 R C -0.837 175.233 176.300 -0.383 0.000 0.996 270 R CA -0.632 55.089 56.100 -0.631 0.000 0.977 270 R CB 1.103 30.646 30.300 -1.262 0.000 1.168 270 R HN 0.516 nan 8.270 nan 0.000 0.482 271 D N 0.301 120.472 120.400 -0.382 0.000 3.068 271 D HA -0.135 4.505 4.640 0.000 0.000 0.218 271 D C -0.360 175.914 176.300 -0.043 0.000 1.145 271 D CA 0.848 54.708 54.000 -0.232 0.000 0.896 271 D CB -0.978 39.679 40.800 -0.237 0.000 1.105 271 D HN 0.479 nan 8.370 nan 0.000 0.423 272 L N 1.198 122.412 121.223 -0.014 0.000 2.453 272 L HA 0.056 4.396 4.340 0.000 0.000 0.272 272 L C 2.220 179.276 176.870 0.309 0.000 1.182 272 L CA 0.282 55.208 54.840 0.143 0.000 0.858 272 L CB 0.532 42.687 42.059 0.161 0.000 1.120 272 L HN 0.133 nan 8.230 nan 0.000 0.474 273 E N 1.043 121.421 120.200 0.297 0.000 2.060 273 E HA -0.002 4.348 4.350 0.000 0.000 0.189 273 E C -0.164 176.644 176.600 0.347 0.000 0.974 273 E CA 0.560 57.128 56.400 0.280 0.000 0.808 273 E CB 0.225 30.053 29.700 0.213 0.000 0.768 273 E HN 0.585 nan 8.360 nan 0.000 0.453 274 T N 0.889 115.630 114.554 0.312 0.000 2.921 274 T HA 0.415 4.765 4.350 0.000 0.000 0.297 274 T C -1.388 173.484 174.700 0.286 0.000 1.013 274 T CA -0.893 61.294 62.100 0.146 0.000 0.990 274 T CB 0.993 69.863 68.868 0.004 0.000 1.023 274 T HN 0.381 nan 8.240 nan 0.000 0.447 275 W N 1.909 123.261 121.300 0.087 0.000 2.941 275 W HA 0.888 5.548 4.660 0.000 0.000 0.352 275 W C -1.380 175.239 176.519 0.167 0.000 1.368 275 W CA -1.415 55.993 57.345 0.104 0.000 1.232 275 W CB 0.652 30.161 29.460 0.081 0.000 1.586 275 W HN 0.497 nan 8.180 nan 0.000 0.649 276 F N 2.274 122.336 119.950 0.186 0.000 2.585 276 F HA 0.489 5.016 4.527 0.000 0.000 0.319 276 F C -1.252 174.590 175.800 0.069 0.000 1.165 276 F CA -1.635 56.394 58.000 0.047 0.000 0.949 276 F CB 0.969 39.997 39.000 0.047 0.000 1.218 276 F HN 0.131 nan 8.300 nan 0.000 0.453 277 I N 6.151 126.408 120.570 -0.523 0.000 2.330 277 I HA 0.353 4.523 4.170 0.000 0.000 0.286 277 I C 0.135 175.858 176.117 -0.656 0.000 1.025 277 I CA -0.646 60.421 61.300 -0.389 0.000 1.197 277 I CB 1.079 38.928 38.000 -0.252 0.000 1.358 277 I HN 0.544 nan 8.210 nan 0.000 0.467 278 R N 3.312 123.556 120.500 -0.427 0.000 2.570 278 R HA 0.264 4.604 4.340 0.000 0.000 0.277 278 R C 0.922 177.118 176.300 -0.173 0.000 1.039 278 R CA -0.025 55.912 56.100 -0.272 0.000 1.065 278 R CB 0.235 30.526 30.300 -0.014 0.000 0.964 278 R HN 0.811 nan 8.270 nan 0.000 0.428 279 G N 0.754 109.475 108.800 -0.132 0.000 2.305 279 G HA2 0.314 4.274 3.960 0.000 0.000 0.243 279 G HA3 0.314 4.274 3.960 0.000 0.000 0.243 279 G C 0.825 175.716 174.900 -0.016 0.000 1.288 279 G CA 0.151 45.208 45.100 -0.072 0.000 0.901 279 G HN 0.833 nan 8.290 nan 0.000 0.516 280 G N 0.138 108.934 108.800 -0.006 0.000 2.142 280 G HA2 0.123 4.084 3.960 0.000 0.000 0.225 280 G HA3 0.123 4.084 3.960 0.000 0.000 0.225 280 G C 0.358 175.361 174.900 0.172 0.000 1.015 280 G CA 0.789 45.955 45.100 0.109 0.000 0.716 280 G HN 2.216 nan 8.290 nan 0.000 0.508 281 S N -1.688 114.037 115.700 0.042 0.000 2.625 281 S HA 0.975 5.445 4.470 0.000 0.000 0.271 281 S C -0.470 174.105 174.600 -0.042 0.000 1.161 281 S CA 0.247 58.468 58.200 0.034 0.000 0.820 281 S CB 2.048 65.259 63.200 0.017 0.000 1.137 281 S HN 2.022 nan 8.310 nan 0.000 0.470 282 A N 0.150 122.931 122.820 -0.065 0.000 2.386 282 A HA 0.953 5.273 4.320 0.000 0.000 0.311 282 A C 0.165 177.706 177.584 -0.072 0.000 1.068 282 A CA -0.369 51.627 52.037 -0.068 0.000 0.743 282 A CB 1.216 20.160 19.000 -0.095 0.000 1.258 282 A HN 1.646 nan 8.150 nan 0.000 0.429 283 G N -0.522 108.292 108.800 0.024 0.000 2.788 283 G HA2 0.866 4.827 3.960 0.000 0.000 0.293 283 G HA3 0.866 4.827 3.960 0.000 0.000 0.293 283 G C -0.661 174.323 174.900 0.141 0.000 1.305 283 G CA -0.201 44.946 45.100 0.079 0.000 1.005 283 G HN 1.863 nan 8.290 nan 0.000 0.496 284 A N -1.299 121.646 122.820 0.209 0.000 2.488 284 A HA 0.892 5.213 4.320 0.000 0.000 0.298 284 A C -0.566 177.171 177.584 0.255 0.000 1.044 284 A CA 0.026 52.208 52.037 0.242 0.000 0.693 284 A CB 1.551 20.706 19.000 0.259 0.000 1.272 284 A HN 2.131 nan 8.150 nan 0.000 0.402 285 A N 1.882 124.782 122.820 0.133 0.000 2.393 285 A HA 0.762 5.082 4.320 0.000 0.000 0.306 285 A C -1.028 176.584 177.584 0.047 0.000 1.050 285 A CA -0.393 51.603 52.037 -0.068 0.000 0.724 285 A CB 0.909 19.629 19.000 -0.467 0.000 1.248 285 A HN 0.862 nan 8.150 nan 0.000 0.424 286 L N 1.970 123.243 121.223 0.084 0.000 2.307 286 L HA 0.588 4.928 4.340 0.000 0.000 0.282 286 L C -0.941 175.989 176.870 0.101 0.000 1.051 286 L CA -0.590 54.328 54.840 0.129 0.000 0.804 286 L CB 1.442 43.651 42.059 0.250 0.000 1.197 286 L HN 0.785 nan 8.230 nan 0.000 0.431 287 Y N 1.148 121.387 120.300 -0.102 0.000 2.479 287 Y HA 0.378 4.928 4.550 0.000 0.000 0.338 287 Y C -0.763 174.980 175.900 -0.262 0.000 1.055 287 Y CA -0.833 57.129 58.100 -0.229 0.000 1.023 287 Y CB 2.131 40.372 38.460 -0.366 0.000 1.287 287 Y HN 0.445 nan 8.280 nan 0.000 0.447 288 T N 7.035 121.064 114.554 -0.874 0.000 2.756 288 T HA 0.405 4.755 4.350 0.000 0.000 0.290 288 T C -0.745 173.359 174.700 -0.993 0.000 0.985 288 T CA -0.293 61.422 62.100 -0.642 0.000 0.955 288 T CB -0.182 68.501 68.868 -0.308 0.000 0.930 288 T HN 0.341 nan 8.240 nan 0.000 0.451 289 F N 2.443 122.132 119.950 -0.435 0.000 2.484 289 F HA 0.268 4.795 4.527 0.000 0.000 0.360 289 F C 1.549 177.276 175.800 -0.123 0.000 1.101 289 F CA -0.087 57.776 58.000 -0.230 0.000 1.251 289 F CB 0.828 39.792 39.000 -0.060 0.000 1.132 289 F HN 0.484 nan 8.300 nan 0.000 0.570 290 K N 0.673 121.164 120.400 0.151 0.000 2.440 290 K HA 0.177 4.497 4.320 0.000 0.000 0.207 290 K C -0.312 176.338 176.600 0.083 0.000 1.112 290 K CA 0.057 56.386 56.287 0.071 0.000 1.036 290 K CB 0.649 33.150 32.500 0.003 0.000 0.935 290 K HN 0.460 nan 8.250 nan 0.000 0.564 291 Q N 0.656 120.598 119.800 0.237 0.000 2.359 291 Q HA 0.357 4.698 4.340 0.000 0.000 0.274 291 Q C -2.741 173.503 176.000 0.407 0.000 1.074 291 Q CA -2.102 53.810 55.803 0.182 0.000 0.810 291 Q CB 2.318 31.094 28.738 0.064 0.000 1.342 291 Q HN -0.049 nan 8.270 nan 0.000 0.427 292 P HA 0.563 nan 4.420 nan 0.000 0.277 292 P C -0.068 177.471 177.300 0.398 0.000 1.271 292 P CA 0.194 63.506 63.100 0.354 0.000 0.795 292 P CB 1.080 32.950 31.700 0.284 0.000 1.101 293 G N -1.635 107.333 108.800 0.280 0.000 2.354 293 G HA2 0.047 4.007 3.960 0.000 0.000 0.582 293 G HA3 0.047 4.007 3.960 0.000 0.000 0.582 293 G C -1.605 173.411 174.900 0.193 0.000 1.316 293 G CA -0.710 44.494 45.100 0.173 0.000 0.995 293 G HN 0.403 nan 8.290 nan 0.000 0.573 294 V N 1.285 121.243 119.914 0.072 0.000 2.385 294 V HA 0.534 4.654 4.120 0.000 0.000 0.269 294 V C -0.331 175.806 176.094 0.072 0.000 1.043 294 V CA -0.376 61.965 62.300 0.067 0.000 0.906 294 V CB 0.442 32.212 31.823 -0.089 0.000 0.995 294 V HN 0.556 nan 8.190 nan 0.000 0.467 295 Y N 2.526 122.872 120.300 0.076 0.000 2.376 295 Y HA 0.697 5.247 4.550 0.000 0.000 0.325 295 Y C 0.548 176.570 175.900 0.203 0.000 1.199 295 Y CA -0.751 57.449 58.100 0.167 0.000 1.206 295 Y CB 1.509 40.133 38.460 0.273 0.000 1.229 295 Y HN 0.651 nan 8.280 nan 0.000 0.480 296 A N 2.310 125.368 122.820 0.395 0.000 2.304 296 A HA 0.525 4.845 4.320 0.000 0.000 0.323 296 A C -1.947 175.888 177.584 0.418 0.000 1.195 296 A CA -0.537 51.762 52.037 0.436 0.000 0.826 296 A CB 0.141 19.361 19.000 0.368 0.000 1.184 296 A HN 0.677 nan 8.150 nan 0.000 0.496 297 Y N 3.788 124.251 120.300 0.272 0.000 2.328 297 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 297 Y C -0.906 175.167 175.900 0.288 0.000 0.966 297 Y CA -1.125 57.122 58.100 0.246 0.000 1.136 297 Y CB 1.184 39.791 38.460 0.245 0.000 1.170 297 Y HN 0.786 nan 8.280 nan 0.000 0.470 298 L N 3.099 124.156 121.223 -0.277 0.000 2.568 298 L HA 0.540 4.881 4.340 0.000 0.000 0.257 298 L C -1.339 175.379 176.870 -0.255 0.000 1.024 298 L CA -1.270 53.433 54.840 -0.228 0.000 0.854 298 L CB 1.284 43.137 42.059 -0.344 0.000 1.460 298 L HN 0.561 nan 8.230 nan 0.000 0.409 299 N N 0.569 119.161 118.700 -0.180 0.000 2.420 299 N HA 0.052 4.792 4.740 0.000 0.000 0.262 299 N C 0.200 175.601 175.510 -0.181 0.000 1.144 299 N CA 0.241 53.194 53.050 -0.161 0.000 0.952 299 N CB 0.171 38.600 38.487 -0.096 0.000 1.081 299 N HN 0.797 nan 8.380 nan 0.000 0.480 300 H N 3.059 122.014 119.070 -0.192 0.000 2.607 300 H HA 0.032 4.588 4.556 0.000 0.000 0.288 300 H C -0.315 174.949 175.328 -0.106 0.000 1.058 300 H CA 0.082 56.031 56.048 -0.166 0.000 1.178 300 H CB -0.189 29.443 29.762 -0.216 0.000 1.340 300 H HN 0.520 nan 8.280 nan 0.000 0.591 301 N N 1.375 120.074 118.700 -0.002 0.000 2.415 301 N HA -0.014 4.726 4.740 0.000 0.000 0.246 301 N C 1.074 176.537 175.510 -0.078 0.000 1.078 301 N CA -0.160 52.887 53.050 -0.005 0.000 0.942 301 N CB 0.497 38.983 38.487 -0.002 0.000 1.140 301 N HN 0.324 nan 8.380 nan 0.000 0.501 302 L N 3.978 125.166 121.223 -0.059 0.000 2.201 302 L HA -0.082 4.259 4.340 0.000 0.000 0.212 302 L C 1.968 178.867 176.870 0.048 0.000 1.105 302 L CA 0.738 55.562 54.840 -0.027 0.000 0.775 302 L CB -0.119 41.960 42.059 0.033 0.000 0.913 302 L HN 0.582 nan 8.230 nan 0.000 0.440 303 I N -0.197 120.379 120.570 0.010 0.000 2.179 303 I HA -0.266 3.905 4.170 0.000 0.000 0.242 303 I C 2.394 178.483 176.117 -0.046 0.000 1.088 303 I CA 1.401 62.702 61.300 0.002 0.000 1.357 303 I CB -0.410 37.586 38.000 -0.006 0.000 1.051 303 I HN 0.262 nan 8.210 nan 0.000 0.409 304 E N 1.174 121.327 120.200 -0.077 0.000 2.085 304 E HA -0.227 4.123 4.350 0.000 0.000 0.194 304 E C 2.326 178.799 176.600 -0.212 0.000 0.994 304 E CA 1.373 57.701 56.400 -0.119 0.000 0.801 304 E CB -0.200 29.442 29.700 -0.096 0.000 0.743 304 E HN 0.551 nan 8.360 nan 0.000 0.453 305 A N 0.808 123.450 122.820 -0.297 0.000 1.832 305 A HA -0.131 4.189 4.320 0.000 0.000 0.214 305 A C 1.838 179.082 177.584 -0.567 0.000 1.200 305 A CA 1.266 52.964 52.037 -0.564 0.000 0.610 305 A CB -0.677 17.834 19.000 -0.816 0.000 0.842 305 A HN 0.172 nan 8.150 nan 0.000 0.444 306 F N -0.365 119.492 119.950 -0.155 0.000 2.473 306 F HA 0.097 4.624 4.527 0.000 0.000 0.294 306 F C 2.426 178.165 175.800 -0.101 0.000 1.103 306 F CA 0.968 58.895 58.000 -0.121 0.000 1.442 306 F CB 0.041 38.980 39.000 -0.102 0.000 1.097 306 F HN 0.147 nan 8.300 nan 0.000 0.547 307 E N 0.069 120.299 120.200 0.050 0.000 2.140 307 E HA 0.106 4.457 4.350 0.000 0.000 0.191 307 E C 2.156 178.722 176.600 -0.055 0.000 0.973 307 E CA 0.847 57.247 56.400 0.001 0.000 0.829 307 E CB -0.112 29.585 29.700 -0.006 0.000 0.781 307 E HN 0.361 nan 8.360 nan 0.000 0.466 308 L N -1.299 119.867 121.223 -0.094 0.000 2.590 308 L HA 0.325 4.665 4.340 0.000 0.000 0.227 308 L C 1.302 178.103 176.870 -0.115 0.000 1.099 308 L CA 0.556 55.325 54.840 -0.119 0.000 0.872 308 L CB 0.477 42.462 42.059 -0.122 0.000 1.088 308 L HN 0.240 nan 8.230 nan 0.000 0.479 309 G N 0.208 108.903 108.800 -0.175 0.000 2.205 309 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 309 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 309 G C 0.450 175.105 174.900 -0.408 0.000 1.004 309 G CA -0.146 44.824 45.100 -0.216 0.000 0.670 309 G HN 0.291 nan 8.290 nan 0.000 0.496 310 A N 0.220 122.736 122.820 -0.506 0.000 3.077 310 A HA 0.861 5.181 4.320 0.000 0.000 0.255 310 A C 0.724 177.523 177.584 -1.307 0.000 1.728 310 A CA 1.267 52.777 52.037 -0.878 0.000 1.383 310 A CB -0.775 17.965 19.000 -0.434 0.000 1.097 310 A HN 2.096 nan 8.150 nan 0.000 0.634 311 A N -0.109 121.925 122.820 -1.310 0.000 2.566 311 A HA 0.799 5.119 4.320 0.000 0.000 0.297 311 A C -0.070 177.236 177.584 -0.464 0.000 1.059 311 A CA 0.079 51.613 52.037 -0.839 0.000 0.691 311 A CB 0.929 19.514 19.000 -0.691 0.000 1.282 311 A HN 1.421 nan 8.150 nan 0.000 0.401 312 G N -0.238 108.550 108.800 -0.020 0.000 2.818 312 G HA2 0.698 4.658 3.960 0.000 0.000 0.286 312 G HA3 0.698 4.658 3.960 0.000 0.000 0.286 312 G C -1.280 173.702 174.900 0.137 0.000 1.364 312 G CA -0.544 44.608 45.100 0.086 0.000 0.938 312 G HN 0.837 nan 8.290 nan 0.000 0.490 313 H N -1.249 117.915 119.070 0.156 0.000 2.622 313 H HA 0.539 5.096 4.556 0.000 0.000 0.363 313 H C -0.666 174.726 175.328 0.106 0.000 1.151 313 H CA -0.703 55.434 56.048 0.147 0.000 1.184 313 H CB 2.656 32.482 29.762 0.107 0.000 1.643 313 H HN 0.196 nan 8.280 nan 0.000 0.531 314 I N 2.693 123.429 120.570 0.277 0.000 2.410 314 I HA 0.235 4.406 4.170 0.000 0.000 0.286 314 I C -0.496 175.682 176.117 0.102 0.000 1.009 314 I CA -0.712 60.656 61.300 0.114 0.000 1.111 314 I CB 1.577 39.624 38.000 0.078 0.000 1.262 314 I HN 0.330 nan 8.210 nan 0.000 0.443 315 K N 5.720 126.138 120.400 0.031 0.000 2.262 315 K HA 0.539 4.859 4.320 0.000 0.000 0.282 315 K C -0.982 175.588 176.600 -0.050 0.000 1.066 315 K CA -0.474 55.829 56.287 0.027 0.000 0.901 315 K CB 1.952 34.471 32.500 0.031 0.000 1.089 315 K HN 0.339 nan 8.250 nan 0.000 0.476 316 V N 4.301 124.199 119.914 -0.027 0.000 2.409 316 V HA 0.178 4.298 4.120 0.000 0.000 0.291 316 V C -0.031 176.071 176.094 0.014 0.000 1.020 316 V CA -0.980 61.247 62.300 -0.121 0.000 0.848 316 V CB 1.531 33.183 31.823 -0.284 0.000 0.990 316 V HN 0.640 nan 8.190 nan 0.000 0.430 317 E N 2.645 122.847 120.200 0.003 0.000 2.318 317 E HA 0.803 5.153 4.350 0.000 0.000 0.265 317 E C 0.527 177.167 176.600 0.066 0.000 1.069 317 E CA 0.235 56.662 56.400 0.044 0.000 0.893 317 E CB 1.947 31.668 29.700 0.034 0.000 1.076 317 E HN 1.028 nan 8.360 nan 0.000 0.414 318 G N -0.327 108.525 108.800 0.087 0.000 2.325 318 G HA2 -0.024 3.936 3.960 0.000 0.000 0.285 318 G HA3 -0.024 3.936 3.960 0.000 0.000 0.285 318 G C -1.254 173.723 174.900 0.127 0.000 1.303 318 G CA -0.507 44.651 45.100 0.095 0.000 0.970 318 G HN 0.372 nan 8.290 nan 0.000 0.490 319 K N 0.202 120.674 120.400 0.120 0.000 2.183 319 K HA 0.502 4.823 4.320 0.000 0.000 0.274 319 K C 0.049 176.759 176.600 0.183 0.000 1.009 319 K CA -0.504 55.869 56.287 0.143 0.000 0.888 319 K CB 0.906 33.463 32.500 0.096 0.000 1.078 319 K HN 0.868 nan 8.250 nan 0.000 0.459 320 W N 4.561 125.893 121.300 0.055 0.000 2.210 320 W HA 0.186 4.846 4.660 0.000 0.000 0.330 320 W C -0.134 176.418 176.519 0.055 0.000 1.334 320 W CA 0.037 57.417 57.345 0.059 0.000 1.227 320 W CB 0.576 30.064 29.460 0.046 0.000 1.178 320 W HN 0.654 nan 8.180 nan 0.000 0.560 321 N N 4.455 122.683 118.700 -0.786 0.000 2.558 321 N HA 0.033 4.774 4.740 0.000 0.000 0.242 321 N C 0.235 175.425 175.510 -0.533 0.000 0.979 321 N CA -0.111 52.644 53.050 -0.493 0.000 0.931 321 N CB 0.679 38.947 38.487 -0.364 0.000 1.122 321 N HN 0.321 nan 8.380 nan 0.000 0.508 322 D N 1.527 121.848 120.400 -0.131 0.000 2.264 322 D HA -0.131 4.510 4.640 0.000 0.000 0.208 322 D C 1.060 177.370 176.300 0.017 0.000 0.966 322 D CA 0.809 54.851 54.000 0.070 0.000 0.864 322 D CB 0.314 41.213 40.800 0.165 0.000 0.933 322 D HN 0.676 nan 8.370 nan 0.000 0.499 323 D N -0.419 119.959 120.400 -0.037 0.000 2.117 323 D HA -0.065 4.575 4.640 0.000 0.000 0.198 323 D C 2.079 178.356 176.300 -0.039 0.000 0.982 323 D CA 0.706 54.690 54.000 -0.025 0.000 0.828 323 D CB 0.041 40.822 40.800 -0.031 0.000 0.967 323 D HN 0.118 nan 8.370 nan 0.000 0.464 324 L N -0.947 120.217 121.223 -0.098 0.000 2.072 324 L HA 0.108 4.448 4.340 0.000 0.000 0.205 324 L C 1.065 177.906 176.870 -0.048 0.000 1.079 324 L CA 0.484 55.270 54.840 -0.091 0.000 0.752 324 L CB -0.041 41.927 42.059 -0.151 0.000 0.906 324 L HN 0.201 nan 8.230 nan 0.000 0.436 325 M N -0.585 118.981 119.600 -0.058 0.000 2.325 325 M HA 0.312 4.793 4.480 0.000 0.000 0.285 325 M C -1.748 174.740 176.300 0.313 0.000 1.119 325 M CA -0.487 54.889 55.300 0.127 0.000 0.959 325 M CB 2.143 34.868 32.600 0.209 0.000 1.737 325 M HN -0.230 nan 8.290 nan 0.000 0.486 326 K N 3.056 123.612 120.400 0.261 0.000 2.513 326 K HA 0.309 4.629 4.320 0.000 0.000 0.251 326 K C -1.502 175.194 176.600 0.160 0.000 0.939 326 K CA -0.518 55.923 56.287 0.256 0.000 0.793 326 K CB 2.530 35.133 32.500 0.173 0.000 1.241 326 K HN 0.847 nan 8.250 nan 0.000 0.431 327 Q N 5.567 125.437 119.800 0.117 0.000 2.307 327 Q HA 0.089 4.430 4.340 0.000 0.000 0.261 327 Q C 0.662 176.690 176.000 0.046 0.000 1.051 327 Q CA -0.230 55.605 55.803 0.053 0.000 0.911 327 Q CB 0.559 29.298 28.738 0.000 0.000 1.227 327 Q HN 0.602 nan 8.270 nan 0.000 0.418 328 I N 2.468 123.064 120.570 0.043 0.000 2.339 328 I HA -0.018 4.152 4.170 0.000 0.000 0.245 328 I C 0.417 176.547 176.117 0.022 0.000 1.096 328 I CA 1.243 62.565 61.300 0.035 0.000 1.408 328 I CB -0.289 37.731 38.000 0.035 0.000 1.092 328 I HN 0.503 nan 8.210 nan 0.000 0.423 329 K N 1.304 121.714 120.400 0.016 0.000 2.471 329 K HA 0.569 4.889 4.320 0.000 0.000 0.252 329 K C -0.647 175.954 176.600 0.001 0.000 0.938 329 K CA -0.407 55.884 56.287 0.008 0.000 0.796 329 K CB 2.744 35.248 32.500 0.007 0.000 1.161 329 K HN -0.031 nan 8.250 nan 0.000 0.425 330 A N 3.857 126.673 122.820 -0.006 0.000 2.366 330 A HA 0.421 4.741 4.320 0.000 0.000 0.249 330 A C -2.015 175.561 177.584 -0.013 0.000 1.084 330 A CA -0.914 51.115 52.037 -0.015 0.000 0.794 330 A CB -0.618 18.369 19.000 -0.022 0.000 1.034 330 A HN 0.397 nan 8.150 nan 0.000 0.491 331 P HA 0.335 nan 4.420 nan 0.000 0.260 331 P C -0.348 176.944 177.300 -0.013 0.000 1.172 331 P CA 1.094 64.185 63.100 -0.015 0.000 0.760 331 P CB 0.487 32.175 31.700 -0.019 0.000 0.773 332 A N 4.063 126.876 122.820 -0.010 0.000 2.601 332 A HA 0.644 4.965 4.320 0.000 0.000 0.291 332 A C -2.758 174.822 177.584 -0.008 0.000 1.075 332 A CA -1.157 50.875 52.037 -0.009 0.000 0.671 332 A CB -0.363 18.633 19.000 -0.007 0.000 1.277 332 A HN 0.356 nan 8.150 nan 0.000 0.417 333 P HA 0.343 nan 4.420 nan 0.000 0.265 333 P C -0.568 176.729 177.300 -0.005 0.000 1.187 333 P CA 0.166 63.263 63.100 -0.006 0.000 0.766 333 P CB 0.076 31.773 31.700 -0.006 0.000 0.820 334 I N 4.969 125.536 120.570 -0.005 0.000 2.598 334 I HA 0.084 4.254 4.170 0.000 0.000 0.284 334 I C -1.129 174.986 176.117 -0.003 0.000 1.140 334 I CA -1.365 59.933 61.300 -0.004 0.000 1.420 334 I CB -0.187 37.810 38.000 -0.004 0.000 1.387 334 I HN 0.372 nan 8.210 nan 0.000 0.553 335 P HA 0.301 nan 4.420 nan 0.000 0.278 335 P C -0.716 176.583 177.300 -0.002 0.000 1.266 335 P CA -0.782 62.317 63.100 -0.002 0.000 0.807 335 P CB 0.650 32.349 31.700 -0.001 0.000 1.094 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.340 4.340 0.000 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535