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 1oe1_1_A 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 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 0.000 176.205 176.300 -0.158 0.000 2.045 2 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 2 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 3 A N 3.202 125.799 122.820 -0.372 0.000 2.024 3 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 3 A C 1.480 178.909 177.584 -0.258 0.000 1.164 3 A CA 1.501 53.175 52.037 -0.605 0.000 0.643 3 A CB -0.188 18.005 19.000 -1.345 0.000 0.806 3 A HN 0.597 nan 8.150 nan 0.000 0.451 4 D N -0.256 120.055 120.400 -0.149 0.000 2.309 4 D HA -0.083 4.557 4.640 -0.001 0.000 0.212 4 D C 1.407 177.699 176.300 -0.015 0.000 0.968 4 D CA 1.122 55.093 54.000 -0.049 0.000 0.882 4 D CB -0.076 40.691 40.800 -0.054 0.000 0.918 4 D HN 0.548 nan 8.370 nan 0.000 0.503 5 K N -0.416 119.965 120.400 -0.030 0.000 2.358 5 K HA 0.215 4.535 4.320 -0.001 0.000 0.200 5 K C 0.545 177.149 176.600 0.006 0.000 1.030 5 K CA -0.161 56.117 56.287 -0.015 0.000 1.097 5 K CB 1.093 33.578 32.500 -0.025 0.000 0.862 5 K HN 0.044 nan 8.250 nan 0.000 0.534 6 L N 2.157 123.388 121.223 0.012 0.000 2.421 6 L HA 0.273 4.613 4.340 -0.001 0.000 0.263 6 L C -2.238 174.693 176.870 0.102 0.000 1.122 6 L CA -2.303 52.540 54.840 0.005 0.000 0.804 6 L CB 0.361 42.366 42.059 -0.090 0.000 1.150 6 L HN -0.182 nan 8.230 nan 0.000 0.457 7 P HA 0.133 nan 4.420 nan 0.000 0.271 7 P C -1.306 176.047 177.300 0.090 0.000 1.218 7 P CA -0.058 63.098 63.100 0.093 0.000 0.780 7 P CB 0.432 32.146 31.700 0.023 0.000 0.901 8 H N -0.504 118.527 119.070 -0.066 0.000 2.463 8 H HA 0.652 5.208 4.556 -0.001 0.000 0.332 8 H C 0.241 175.519 175.328 -0.084 0.000 1.127 8 H CA -0.113 55.888 56.048 -0.079 0.000 1.238 8 H CB 0.928 30.641 29.762 -0.082 0.000 1.478 8 H HN 0.325 nan 8.280 nan 0.000 0.499 9 T N -0.924 113.606 114.554 -0.040 0.000 2.909 9 T HA 0.599 4.948 4.350 -0.001 0.000 0.299 9 T C -0.681 173.923 174.700 -0.159 0.000 1.073 9 T CA -1.168 60.882 62.100 -0.084 0.000 0.999 9 T CB 1.666 70.481 68.868 -0.089 0.000 1.098 9 T HN 0.269 nan 8.240 nan 0.000 0.477 10 K N 1.306 121.610 120.400 -0.159 0.000 2.182 10 K HA 0.750 5.069 4.320 -0.001 0.000 0.262 10 K C -0.403 176.032 176.600 -0.275 0.000 0.957 10 K CA -0.861 55.290 56.287 -0.227 0.000 0.842 10 K CB 1.954 34.372 32.500 -0.137 0.000 1.099 10 K HN 0.674 nan 8.250 nan 0.000 0.438 11 V N 2.039 121.687 119.914 -0.442 0.000 2.513 11 V HA 0.382 4.502 4.120 -0.001 0.000 0.299 11 V C 0.149 176.097 176.094 -0.244 0.000 1.035 11 V CA -0.685 61.365 62.300 -0.416 0.000 0.889 11 V CB 2.140 33.531 31.823 -0.721 0.000 0.988 11 V HN 0.967 nan 8.190 nan 0.000 0.440 12 T N 6.505 120.974 114.554 -0.142 0.000 2.728 12 T HA 0.509 4.859 4.350 -0.001 0.000 0.296 12 T C 0.023 174.723 174.700 0.001 0.000 0.940 12 T CA -0.129 61.947 62.100 -0.040 0.000 1.013 12 T CB 0.273 69.137 68.868 -0.007 0.000 0.912 12 T HN 0.321 nan 8.240 nan 0.000 0.484 13 L N 3.542 124.807 121.223 0.071 0.000 2.453 13 L HA 0.603 4.943 4.340 -0.001 0.000 0.261 13 L C 0.498 177.457 176.870 0.149 0.000 1.179 13 L CA -0.639 54.290 54.840 0.149 0.000 0.813 13 L CB 0.647 42.807 42.059 0.168 0.000 1.110 13 L HN 0.424 nan 8.230 nan 0.000 0.466 14 V N -0.800 119.227 119.914 0.189 0.000 3.001 14 V HA 0.860 4.980 4.120 -0.001 0.000 0.314 14 V C -0.075 176.099 176.094 0.135 0.000 1.099 14 V CA -0.963 61.427 62.300 0.150 0.000 0.989 14 V CB 1.630 33.546 31.823 0.156 0.000 1.040 14 V HN 0.820 nan 8.190 nan 0.000 0.434 15 A N 3.332 126.216 122.820 0.108 0.000 2.388 15 A HA 0.756 5.076 4.320 -0.001 0.000 0.257 15 A C -2.310 175.334 177.584 0.099 0.000 1.095 15 A CA -1.387 50.707 52.037 0.095 0.000 0.791 15 A CB -0.465 18.579 19.000 0.073 0.000 1.029 15 A HN 0.847 nan 8.150 nan 0.000 0.489 16 P HA 0.070 nan 4.420 nan 0.000 0.267 16 P C -1.864 175.485 177.300 0.082 0.000 1.201 16 P CA -0.622 62.531 63.100 0.088 0.000 0.775 16 P CB 0.200 31.943 31.700 0.071 0.000 0.854 17 P HA 0.015 nan 4.420 nan 0.000 0.255 17 P C -0.075 177.368 177.300 0.239 0.000 1.248 17 P CA 0.562 63.738 63.100 0.127 0.000 0.807 17 P CB 0.447 32.182 31.700 0.058 0.000 1.150 18 Q N 0.204 120.124 119.800 0.200 0.000 2.396 18 Q HA 0.311 4.651 4.340 -0.001 0.000 0.221 18 Q C 0.004 176.076 176.000 0.119 0.000 1.025 18 Q CA -0.250 55.656 55.803 0.170 0.000 0.946 18 Q CB 1.023 29.845 28.738 0.140 0.000 1.224 18 Q HN -0.076 nan 8.270 nan 0.000 0.539 19 V N 1.323 121.288 119.914 0.085 0.000 2.656 19 V HA 0.176 4.295 4.120 -0.001 0.000 0.307 19 V C 0.089 176.246 176.094 0.106 0.000 1.051 19 V CA -0.974 61.363 62.300 0.061 0.000 0.893 19 V CB 1.587 33.414 31.823 0.006 0.000 0.999 19 V HN 0.856 nan 8.190 nan 0.000 0.426 20 H N 3.152 122.325 119.070 0.171 0.000 2.929 20 H HA 0.206 4.761 4.556 -0.001 0.000 0.358 20 H C -2.602 172.883 175.328 0.261 0.000 1.111 20 H CA -1.709 54.448 56.048 0.182 0.000 1.409 20 H CB 0.143 30.013 29.762 0.180 0.000 1.373 20 H HN 0.316 nan 8.280 nan 0.000 0.610 21 P HA 0.041 nan 4.420 nan 0.000 0.266 21 P C -0.257 177.240 177.300 0.329 0.000 1.195 21 P CA 0.751 63.970 63.100 0.198 0.000 0.768 21 P CB 0.340 32.118 31.700 0.129 0.000 0.838 22 H N -0.584 118.547 119.070 0.100 0.000 3.014 22 H HA 0.413 4.968 4.556 -0.001 0.000 0.337 22 H C -1.096 174.285 175.328 0.089 0.000 1.320 22 H CA -0.888 55.237 56.048 0.127 0.000 1.128 22 H CB 0.906 30.714 29.762 0.077 0.000 1.862 22 H HN 0.326 nan 8.280 nan 0.000 0.536 23 E N 0.773 121.097 120.200 0.207 0.000 2.319 23 E HA 0.137 4.486 4.350 -0.001 0.000 0.268 23 E C 0.285 177.051 176.600 0.277 0.000 1.050 23 E CA -0.416 56.059 56.400 0.124 0.000 0.878 23 E CB 2.165 31.915 29.700 0.083 0.000 1.066 23 E HN 0.534 nan 8.360 nan 0.000 0.406 24 Q N 0.774 120.632 119.800 0.097 0.000 1.865 24 Q HA 0.186 4.525 4.340 -0.001 0.000 0.268 24 Q C 0.204 176.318 176.000 0.190 0.000 0.961 24 Q CA 0.011 55.879 55.803 0.109 0.000 0.870 24 Q CB -0.124 28.512 28.738 -0.170 0.000 0.929 24 Q HN 0.597 nan 8.270 nan 0.000 0.450 25 A N 0.874 123.732 122.820 0.064 0.000 2.498 25 A HA 0.308 4.627 4.320 -0.001 0.000 0.239 25 A C -0.085 177.475 177.584 -0.041 0.000 1.068 25 A CA 0.503 52.551 52.037 0.019 0.000 0.766 25 A CB 0.398 19.395 19.000 -0.006 0.000 1.003 25 A HN 0.279 nan 8.150 nan 0.000 0.497 26 T N 0.564 115.045 114.554 -0.122 0.000 2.900 26 T HA 0.380 4.729 4.350 -0.001 0.000 0.303 26 T C 0.759 175.381 174.700 -0.131 0.000 1.142 26 T CA -0.452 61.540 62.100 -0.179 0.000 1.007 26 T CB 1.479 70.114 68.868 -0.388 0.000 1.156 26 T HN 0.399 nan 8.240 nan 0.000 0.490 27 K N 1.343 121.684 120.400 -0.100 0.000 2.426 27 K HA 0.225 4.544 4.320 -0.001 0.000 0.193 27 K C 1.246 177.801 176.600 -0.075 0.000 1.028 27 K CA 0.487 56.730 56.287 -0.074 0.000 1.047 27 K CB -0.191 32.277 32.500 -0.054 0.000 0.821 27 K HN 0.852 nan 8.250 nan 0.000 0.513 28 S N 0.309 115.949 115.700 -0.100 0.000 2.568 28 S HA 0.396 4.866 4.470 -0.001 0.000 0.282 28 S C 0.865 175.423 174.600 -0.071 0.000 1.338 28 S CA -0.365 57.785 58.200 -0.083 0.000 1.045 28 S CB 1.083 64.224 63.200 -0.099 0.000 0.873 28 S HN 0.388 nan 8.310 nan 0.000 0.516 29 G N 1.119 109.893 108.800 -0.043 0.000 2.588 29 G HA2 0.551 4.511 3.960 -0.001 0.000 0.281 29 G HA3 0.551 4.511 3.960 -0.001 0.000 0.281 29 G C -2.800 172.090 174.900 -0.016 0.000 1.236 29 G CA -1.856 43.229 45.100 -0.025 0.000 0.969 29 G HN 0.629 nan 8.290 nan 0.000 0.504 30 P HA 0.209 nan 4.420 nan 0.000 0.268 30 P C -0.607 176.704 177.300 0.018 0.000 1.205 30 P CA 0.270 63.389 63.100 0.031 0.000 0.771 30 P CB 0.770 32.511 31.700 0.069 0.000 0.858 31 K N 0.728 121.135 120.400 0.012 0.000 2.482 31 K HA 0.488 4.807 4.320 -0.001 0.000 0.257 31 K C -1.089 175.457 176.600 -0.090 0.000 0.969 31 K CA -1.181 55.076 56.287 -0.050 0.000 0.842 31 K CB 2.131 34.599 32.500 -0.054 0.000 1.359 31 K HN 0.040 nan 8.250 nan 0.000 0.441 32 V N 2.524 122.258 119.914 -0.300 0.000 2.368 32 V HA 0.142 4.261 4.120 -0.001 0.000 0.266 32 V C -0.325 175.583 176.094 -0.309 0.000 1.045 32 V CA -0.675 61.368 62.300 -0.427 0.000 0.899 32 V CB 0.965 32.118 31.823 -1.117 0.000 1.006 32 V HN 0.396 nan 8.190 nan 0.000 0.470 33 V N 5.470 125.257 119.914 -0.212 0.000 2.350 33 V HA 0.333 4.453 4.120 -0.001 0.000 0.276 33 V C 0.251 176.128 176.094 -0.362 0.000 1.028 33 V CA -0.637 61.494 62.300 -0.281 0.000 0.860 33 V CB 1.103 32.797 31.823 -0.213 0.000 0.990 33 V HN 0.877 nan 8.190 nan 0.000 0.453 34 E N 4.602 124.554 120.200 -0.413 0.000 2.197 34 E HA 0.604 4.954 4.350 -0.001 0.000 0.281 34 E C -1.340 174.970 176.600 -0.484 0.000 0.995 34 E CA -0.215 56.016 56.400 -0.282 0.000 0.808 34 E CB 1.507 31.125 29.700 -0.136 0.000 1.093 34 E HN 0.536 nan 8.360 nan 0.000 0.394 35 F N 0.384 120.289 119.950 -0.076 0.000 2.593 35 F HA 0.422 4.948 4.527 -0.001 0.000 0.320 35 F C 0.362 176.142 175.800 -0.033 0.000 1.060 35 F CA -0.860 57.100 58.000 -0.066 0.000 0.940 35 F CB 2.369 41.324 39.000 -0.076 0.000 1.268 35 F HN 0.191 nan 8.300 nan 0.000 0.475 36 T N 2.911 117.574 114.554 0.182 0.000 2.861 36 T HA 0.748 5.097 4.350 -0.001 0.000 0.287 36 T C -1.002 173.765 174.700 0.112 0.000 1.003 36 T CA -0.512 61.659 62.100 0.118 0.000 0.977 36 T CB 0.728 69.641 68.868 0.075 0.000 0.996 36 T HN 0.573 nan 8.240 nan 0.000 0.448 37 M N 2.975 122.636 119.600 0.101 0.000 2.457 37 M HA 0.414 4.894 4.480 -0.001 0.000 0.300 37 M C -0.866 175.509 176.300 0.125 0.000 1.141 37 M CA -0.763 54.606 55.300 0.115 0.000 0.901 37 M CB 2.867 35.537 32.600 0.117 0.000 1.687 37 M HN 0.517 nan 8.290 nan 0.000 0.449 38 T N 3.129 117.748 114.554 0.109 0.000 2.786 38 T HA 0.574 4.923 4.350 -0.001 0.000 0.283 38 T C -0.165 174.555 174.700 0.033 0.000 0.992 38 T CA -0.513 61.627 62.100 0.066 0.000 0.954 38 T CB 0.761 69.656 68.868 0.045 0.000 0.934 38 T HN 0.419 nan 8.240 nan 0.000 0.440 39 I N 2.912 123.463 120.570 -0.032 0.000 2.588 39 I HA 0.208 4.377 4.170 -0.001 0.000 0.283 39 I C 0.792 176.813 176.117 -0.159 0.000 1.119 39 I CA 0.132 61.315 61.300 -0.195 0.000 1.419 39 I CB 0.524 38.297 38.000 -0.379 0.000 1.394 39 I HN 0.563 nan 8.210 nan 0.000 0.562 40 E N 6.287 126.374 120.200 -0.189 0.000 2.244 40 E HA 0.287 4.636 4.350 -0.001 0.000 0.260 40 E C -1.162 175.335 176.600 -0.172 0.000 0.884 40 E CA -0.638 55.682 56.400 -0.133 0.000 0.777 40 E CB 1.070 30.723 29.700 -0.080 0.000 1.197 40 E HN 0.528 nan 8.360 nan 0.000 0.416 41 E N 4.001 124.117 120.200 -0.140 0.000 2.289 41 E HA 0.254 4.603 4.350 -0.001 0.000 0.278 41 E C -0.644 175.904 176.600 -0.086 0.000 1.032 41 E CA -0.076 56.248 56.400 -0.126 0.000 0.854 41 E CB 1.086 30.740 29.700 -0.076 0.000 1.046 41 E HN 0.405 nan 8.360 nan 0.000 0.409 42 K N 1.302 121.648 120.400 -0.089 0.000 2.597 42 K HA 0.368 4.687 4.320 -0.001 0.000 0.282 42 K C -1.223 175.344 176.600 -0.056 0.000 0.975 42 K CA -1.081 55.170 56.287 -0.060 0.000 0.867 42 K CB 1.312 33.776 32.500 -0.060 0.000 1.465 42 K HN 0.099 nan 8.250 nan 0.000 0.417 43 K N 2.177 122.559 120.400 -0.030 0.000 2.276 43 K HA 0.308 4.627 4.320 -0.001 0.000 0.283 43 K C -0.728 175.848 176.600 -0.041 0.000 1.044 43 K CA -0.170 56.105 56.287 -0.021 0.000 0.944 43 K CB 0.677 33.181 32.500 0.006 0.000 1.012 43 K HN 0.530 nan 8.250 nan 0.000 0.472 44 M N 3.235 122.800 119.600 -0.059 0.000 2.464 44 M HA 0.263 4.743 4.480 -0.001 0.000 0.308 44 M C -0.751 175.500 176.300 -0.083 0.000 1.127 44 M CA -1.212 54.043 55.300 -0.076 0.000 0.913 44 M CB 2.149 34.685 32.600 -0.106 0.000 1.689 44 M HN 0.155 nan 8.290 nan 0.000 0.445 45 V N 3.892 123.761 119.914 -0.076 0.000 2.455 45 V HA 0.095 4.215 4.120 -0.001 0.000 0.273 45 V C 0.728 176.754 176.094 -0.112 0.000 1.045 45 V CA -0.092 62.157 62.300 -0.085 0.000 0.976 45 V CB 0.720 32.509 31.823 -0.057 0.000 0.993 45 V HN 0.855 nan 8.190 nan 0.000 0.475 46 I N 0.936 121.407 120.570 -0.165 0.000 4.139 46 I HA 0.442 4.612 4.170 -0.001 0.000 0.335 46 I C 0.271 176.281 176.117 -0.178 0.000 1.327 46 I CA -0.010 61.167 61.300 -0.205 0.000 1.112 46 I CB 0.101 37.916 38.000 -0.308 0.000 1.058 46 I HN 0.655 nan 8.210 nan 0.000 0.396 47 D N -0.521 119.803 120.400 -0.127 0.000 2.752 47 D HA 0.382 5.021 4.640 -0.001 0.000 0.313 47 D C 0.270 176.556 176.300 -0.022 0.000 1.225 47 D CA 0.162 54.135 54.000 -0.046 0.000 0.976 47 D CB 0.417 41.239 40.800 0.036 0.000 1.443 47 D HN -0.089 nan 8.370 nan 0.000 0.515 48 D N -1.484 118.918 120.400 0.003 0.000 2.340 48 D HA 0.052 4.691 4.640 -0.001 0.000 0.220 48 D C 1.029 177.339 176.300 0.016 0.000 1.039 48 D CA 0.797 54.800 54.000 0.005 0.000 0.866 48 D CB -0.453 40.353 40.800 0.009 0.000 0.913 48 D HN 0.472 nan 8.370 nan 0.000 0.523 49 K N -2.254 118.164 120.400 0.030 0.000 2.478 49 K HA 0.463 4.782 4.320 -0.001 0.000 0.205 49 K C 1.368 177.990 176.600 0.036 0.000 1.033 49 K CA 0.318 56.630 56.287 0.041 0.000 1.091 49 K CB 0.464 33.005 32.500 0.068 0.000 0.844 49 K HN 0.334 nan 8.250 nan 0.000 0.507 50 G N 0.787 109.593 108.800 0.011 0.000 2.157 50 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.239 50 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.239 50 G C 0.056 174.949 174.900 -0.012 0.000 0.982 50 G CA 0.167 45.266 45.100 -0.001 0.000 0.650 50 G HN 0.359 nan 8.290 nan 0.000 0.527 51 T N 2.056 116.595 114.554 -0.026 0.000 2.928 51 T HA 0.471 4.820 4.350 -0.001 0.000 0.305 51 T C 0.881 175.503 174.700 -0.131 0.000 1.035 51 T CA 1.020 63.071 62.100 -0.082 0.000 1.145 51 T CB 1.166 69.901 68.868 -0.222 0.000 0.963 51 T HN 1.024 nan 8.240 nan 0.000 0.545 52 T N 0.930 115.428 114.554 -0.094 0.000 2.918 52 T HA 0.689 5.038 4.350 -0.001 0.000 0.286 52 T C -0.761 173.898 174.700 -0.068 0.000 1.026 52 T CA -1.099 60.955 62.100 -0.076 0.000 1.031 52 T CB 1.394 70.248 68.868 -0.024 0.000 1.046 52 T HN 0.354 nan 8.240 nan 0.000 0.479 53 L N 1.653 122.837 121.223 -0.065 0.000 2.341 53 L HA 0.456 4.796 4.340 -0.001 0.000 0.278 53 L C -0.271 176.604 176.870 0.010 0.000 1.005 53 L CA -0.485 54.338 54.840 -0.029 0.000 0.818 53 L CB 1.937 43.937 42.059 -0.098 0.000 1.259 53 L HN 0.640 nan 8.230 nan 0.000 0.418 54 Q N 4.434 124.281 119.800 0.078 0.000 2.431 54 Q HA 0.402 4.742 4.340 -0.001 0.000 0.234 54 Q C -0.283 175.695 176.000 -0.036 0.000 1.203 54 Q CA 0.037 55.873 55.803 0.055 0.000 0.902 54 Q CB 0.785 29.600 28.738 0.128 0.000 1.455 54 Q HN 0.767 nan 8.270 nan 0.000 0.515 55 A N 3.371 126.135 122.820 -0.093 0.000 2.269 55 A HA 0.810 5.129 4.320 -0.001 0.000 0.319 55 A C -0.125 177.323 177.584 -0.226 0.000 1.110 55 A CA -0.446 51.489 52.037 -0.169 0.000 0.847 55 A CB 0.964 19.861 19.000 -0.172 0.000 1.161 55 A HN 0.691 nan 8.150 nan 0.000 0.497 56 M N 1.344 120.771 119.600 -0.289 0.000 2.267 56 M HA 0.414 4.894 4.480 -0.001 0.000 0.289 56 M C -0.669 175.428 176.300 -0.337 0.000 1.043 56 M CA -0.300 54.795 55.300 -0.341 0.000 0.928 56 M CB 2.586 34.920 32.600 -0.443 0.000 1.613 56 M HN 0.907 nan 8.290 nan 0.000 0.450 57 T N -0.780 113.566 114.554 -0.346 0.000 2.903 57 T HA 0.715 5.064 4.350 -0.001 0.000 0.299 57 T C -0.955 173.551 174.700 -0.324 0.000 1.093 57 T CA -0.676 61.264 62.100 -0.268 0.000 1.002 57 T CB 1.269 70.045 68.868 -0.154 0.000 1.127 57 T HN 0.289 nan 8.240 nan 0.000 0.488 58 F N 2.285 122.204 119.950 -0.052 0.000 2.424 58 F HA 0.441 4.968 4.527 -0.001 0.000 0.356 58 F C 1.283 177.085 175.800 0.003 0.000 1.110 58 F CA -0.314 57.683 58.000 -0.004 0.000 1.161 58 F CB 0.396 39.462 39.000 0.110 0.000 1.115 58 F HN 0.751 nan 8.300 nan 0.000 0.507 59 N N 2.148 120.940 118.700 0.153 0.000 2.741 59 N HA -0.202 4.537 4.740 -0.001 0.000 0.251 59 N C 0.982 176.524 175.510 0.054 0.000 1.112 59 N CA 1.337 54.447 53.050 0.101 0.000 0.750 59 N CB -1.165 37.400 38.487 0.129 0.000 1.119 59 N HN 1.084 nan 8.380 nan 0.000 0.561 60 G N -2.522 106.285 108.800 0.012 0.000 2.176 60 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 60 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 60 G C 0.001 174.885 174.900 -0.026 0.000 0.979 60 G CA 0.994 46.083 45.100 -0.018 0.000 0.641 60 G HN 1.477 nan 8.290 nan 0.000 0.530 61 S N -0.820 114.875 115.700 -0.008 0.000 2.599 61 S HA 0.855 5.325 4.470 -0.001 0.000 0.294 61 S C -0.468 174.091 174.600 -0.070 0.000 1.094 61 S CA -0.876 57.308 58.200 -0.026 0.000 0.931 61 S CB 2.213 65.427 63.200 0.022 0.000 1.093 61 S HN 0.370 nan 8.310 nan 0.000 0.488 62 M N 2.826 122.335 119.600 -0.152 0.000 2.181 62 M HA 0.439 4.918 4.480 -0.001 0.000 0.323 62 M C -2.523 173.731 176.300 -0.076 0.000 1.004 62 M CA -2.137 52.973 55.300 -0.316 0.000 0.941 62 M CB 2.135 34.300 32.600 -0.725 0.000 1.579 62 M HN 0.532 nan 8.290 nan 0.000 0.427 63 P HA 0.126 nan 4.420 nan 0.000 0.274 63 P C 0.171 177.548 177.300 0.128 0.000 1.260 63 P CA -0.138 63.113 63.100 0.251 0.000 0.793 63 P CB 0.338 32.176 31.700 0.230 0.000 1.048 64 G N 0.531 109.436 108.800 0.174 0.000 2.732 64 G HA2 0.233 4.193 3.960 -0.001 0.000 0.244 64 G HA3 0.233 4.193 3.960 -0.001 0.000 0.244 64 G C -2.239 172.770 174.900 0.181 0.000 1.226 64 G CA -0.805 44.436 45.100 0.235 0.000 0.860 64 G HN 0.436 nan 8.290 nan 0.000 0.583 65 P HA 0.127 nan 4.420 nan 0.000 0.272 65 P C -0.035 177.376 177.300 0.186 0.000 1.223 65 P CA -0.026 63.174 63.100 0.166 0.000 0.784 65 P CB 0.599 32.394 31.700 0.157 0.000 0.923 66 T N 2.890 117.527 114.554 0.138 0.000 2.832 66 T HA 0.301 4.651 4.350 -0.001 0.000 0.296 66 T C 0.162 174.935 174.700 0.123 0.000 0.968 66 T CA 0.030 62.196 62.100 0.110 0.000 1.107 66 T CB -0.135 68.752 68.868 0.032 0.000 0.916 66 T HN 0.130 nan 8.240 nan 0.000 0.517 67 L N 4.490 125.740 121.223 0.045 0.000 2.282 67 L HA 0.508 4.847 4.340 -0.001 0.000 0.288 67 L C -0.262 176.635 176.870 0.045 0.000 1.033 67 L CA -0.291 54.492 54.840 -0.096 0.000 0.807 67 L CB 1.499 43.159 42.059 -0.665 0.000 1.209 67 L HN 0.373 nan 8.230 nan 0.000 0.423 68 V N 4.435 124.542 119.914 0.322 0.000 2.448 68 V HA 0.795 4.915 4.120 -0.001 0.000 0.295 68 V C -0.059 176.159 176.094 0.206 0.000 1.025 68 V CA -0.674 61.639 62.300 0.021 0.000 0.859 68 V CB 1.891 33.427 31.823 -0.478 0.000 0.988 68 V HN 0.578 nan 8.190 nan 0.000 0.431 69 V N 1.869 121.808 119.914 0.042 0.000 3.119 69 V HA 0.748 4.868 4.120 -0.001 0.000 0.311 69 V C -1.038 174.950 176.094 -0.177 0.000 1.259 69 V CA -0.884 61.449 62.300 0.056 0.000 1.067 69 V CB 2.280 34.156 31.823 0.088 0.000 1.123 69 V HN 0.830 nan 8.190 nan 0.000 0.463 70 H N -0.342 118.757 119.070 0.048 0.000 2.573 70 H HA 0.565 5.121 4.556 -0.001 0.000 0.351 70 H C -0.298 175.036 175.328 0.010 0.000 1.163 70 H CA -0.244 55.826 56.048 0.037 0.000 1.205 70 H CB 1.454 31.234 29.762 0.030 0.000 1.605 70 H HN 0.933 nan 8.280 nan 0.000 0.525 71 E N 0.912 121.186 120.200 0.122 0.000 2.465 71 E HA 0.116 4.465 4.350 -0.001 0.000 0.260 71 E C 0.620 177.237 176.600 0.028 0.000 0.980 71 E CA 1.057 57.491 56.400 0.057 0.000 0.927 71 E CB 0.019 29.763 29.700 0.074 0.000 0.934 71 E HN 0.933 nan 8.360 nan 0.000 0.459 72 G N 4.054 112.825 108.800 -0.049 0.000 2.241 72 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.244 72 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.244 72 G C 0.001 174.836 174.900 -0.108 0.000 0.998 72 G CA 0.141 45.193 45.100 -0.081 0.000 0.621 72 G HN 0.650 nan 8.290 nan 0.000 0.519 73 D N -0.145 120.212 120.400 -0.072 0.000 2.363 73 D HA 0.480 5.119 4.640 -0.001 0.000 0.240 73 D C 0.080 176.221 176.300 -0.265 0.000 1.236 73 D CA 0.416 54.387 54.000 -0.049 0.000 0.927 73 D CB 0.250 41.048 40.800 -0.003 0.000 1.150 73 D HN 0.223 nan 8.370 nan 0.000 0.458 74 Y N -0.621 119.559 120.300 -0.201 0.000 2.377 74 Y HA 0.345 4.895 4.550 -0.001 0.000 0.339 74 Y C 0.213 175.879 175.900 -0.390 0.000 1.011 74 Y CA -0.912 57.005 58.100 -0.306 0.000 1.093 74 Y CB 1.425 39.725 38.460 -0.266 0.000 1.201 74 Y HN -0.071 nan 8.280 nan 0.000 0.455 75 V N 3.730 123.288 119.914 -0.592 0.000 2.432 75 V HA 0.283 4.403 4.120 -0.001 0.000 0.275 75 V C -0.386 175.439 176.094 -0.448 0.000 1.043 75 V CA -0.649 61.295 62.300 -0.594 0.000 0.925 75 V CB 1.283 32.376 31.823 -1.217 0.000 0.985 75 V HN 0.747 nan 8.190 nan 0.000 0.466 76 Q N 4.353 124.061 119.800 -0.152 0.000 2.454 76 Q HA 0.524 4.864 4.340 -0.001 0.000 0.255 76 Q C -1.460 174.561 176.000 0.034 0.000 1.034 76 Q CA -0.632 55.129 55.803 -0.070 0.000 0.736 76 Q CB 1.536 30.248 28.738 -0.043 0.000 1.210 76 Q HN 0.704 nan 8.270 nan 0.000 0.500 77 L N 3.089 124.337 121.223 0.041 0.000 2.282 77 L HA 0.557 4.896 4.340 -0.001 0.000 0.288 77 L C -0.836 176.096 176.870 0.104 0.000 1.033 77 L CA 0.250 55.157 54.840 0.111 0.000 0.807 77 L CB 1.984 44.123 42.059 0.132 0.000 1.209 77 L HN 0.471 nan 8.230 nan 0.000 0.423 78 T N 6.388 121.003 114.554 0.101 0.000 2.733 78 T HA 0.446 4.795 4.350 -0.001 0.000 0.294 78 T C -0.626 174.135 174.700 0.101 0.000 0.956 78 T CA -0.096 62.057 62.100 0.088 0.000 0.987 78 T CB 0.588 69.496 68.868 0.067 0.000 0.920 78 T HN 0.457 nan 8.240 nan 0.000 0.470 79 L N 6.083 127.372 121.223 0.110 0.000 2.287 79 L HA 0.622 4.961 4.340 -0.001 0.000 0.287 79 L C -0.876 176.058 176.870 0.107 0.000 1.022 79 L CA -0.426 54.492 54.840 0.129 0.000 0.814 79 L CB 1.070 43.227 42.059 0.163 0.000 1.217 79 L HN 0.390 nan 8.230 nan 0.000 0.420 80 V N 4.722 124.694 119.914 0.097 0.000 2.417 80 V HA 0.471 4.590 4.120 -0.001 0.000 0.291 80 V C -0.315 175.817 176.094 0.063 0.000 1.024 80 V CA -0.680 61.663 62.300 0.072 0.000 0.861 80 V CB 1.536 33.394 31.823 0.058 0.000 0.985 80 V HN 0.765 nan 8.190 nan 0.000 0.436 81 N N 6.223 124.963 118.700 0.066 0.000 2.800 81 N HA 0.428 5.167 4.740 -0.001 0.000 0.240 81 N C -2.847 172.696 175.510 0.055 0.000 1.096 81 N CA -2.055 51.037 53.050 0.071 0.000 0.877 81 N CB 1.534 40.096 38.487 0.125 0.000 1.138 81 N HN 0.286 nan 8.380 nan 0.000 0.509 82 P HA 0.045 nan 4.420 nan 0.000 0.268 82 P C 0.206 177.526 177.300 0.033 0.000 1.208 82 P CA -0.013 63.104 63.100 0.029 0.000 0.777 82 P CB 0.687 32.398 31.700 0.017 0.000 0.875 83 A N 1.888 124.724 122.820 0.027 0.000 2.178 83 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 83 A C 1.697 179.295 177.584 0.023 0.000 1.157 83 A CA 1.951 54.004 52.037 0.025 0.000 0.689 83 A CB -1.573 17.439 19.000 0.020 0.000 0.787 83 A HN 0.639 nan 8.150 nan 0.000 0.465 84 T N -1.907 112.659 114.554 0.020 0.000 3.085 84 T HA 0.009 4.358 4.350 -0.001 0.000 0.263 84 T C 0.721 175.433 174.700 0.020 0.000 1.127 84 T CA 0.162 62.272 62.100 0.016 0.000 1.103 84 T CB -0.357 68.517 68.868 0.010 0.000 0.921 84 T HN 0.303 nan 8.240 nan 0.000 0.510 85 N N 1.050 119.767 118.700 0.030 0.000 2.445 85 N HA 0.568 5.307 4.740 -0.001 0.000 0.264 85 N C 1.044 176.582 175.510 0.047 0.000 1.227 85 N CA 0.206 53.284 53.050 0.046 0.000 0.963 85 N CB 1.284 39.822 38.487 0.085 0.000 1.188 85 N HN 0.284 nan 8.380 nan 0.000 0.491 86 A N 0.596 123.445 122.820 0.049 0.000 2.085 86 A HA 0.214 4.533 4.320 -0.001 0.000 0.208 86 A C 0.527 178.120 177.584 0.015 0.000 1.191 86 A CA 0.669 52.726 52.037 0.033 0.000 0.799 86 A CB 0.198 19.221 19.000 0.038 0.000 0.877 86 A HN 0.472 nan 8.150 nan 0.000 0.473 87 M N 0.483 120.079 119.600 -0.007 0.000 2.598 87 M HA 0.399 4.878 4.480 -0.001 0.000 0.317 87 M C -2.765 173.370 176.300 -0.276 0.000 1.201 87 M CA -2.752 52.471 55.300 -0.129 0.000 0.971 87 M CB 1.143 33.619 32.600 -0.207 0.000 1.657 87 M HN -0.053 nan 8.290 nan 0.000 0.470 88 P HA 0.268 nan 4.420 nan 0.000 0.274 88 P C -1.030 175.926 177.300 -0.574 0.000 1.237 88 P CA 0.212 63.160 63.100 -0.253 0.000 0.793 88 P CB 1.024 32.643 31.700 -0.135 0.000 0.977 89 H N 0.248 119.318 119.070 -0.000 0.000 2.942 89 H HA 0.454 5.009 4.556 -0.001 0.000 0.316 89 H C -0.014 175.315 175.328 0.003 0.000 1.323 89 H CA -0.268 55.769 56.048 -0.018 0.000 1.144 89 H CB 2.096 31.846 29.762 -0.019 0.000 1.866 89 H HN 0.578 nan 8.280 nan 0.000 0.545 90 N N -0.929 117.879 118.700 0.179 0.000 3.387 90 N HA 0.379 5.119 4.740 -0.001 0.000 0.294 90 N C -1.899 173.740 175.510 0.215 0.000 1.519 90 N CA -0.678 52.464 53.050 0.152 0.000 0.875 90 N CB 1.768 40.303 38.487 0.080 0.000 1.657 90 N HN 0.375 nan 8.380 nan 0.000 0.527 91 V N -0.426 119.573 119.914 0.142 0.000 2.808 91 V HA 0.532 4.652 4.120 -0.001 0.000 0.308 91 V C -1.804 174.257 176.094 -0.053 0.000 1.099 91 V CA -0.560 61.772 62.300 0.052 0.000 0.920 91 V CB 1.769 33.555 31.823 -0.062 0.000 1.014 91 V HN 0.906 nan 8.190 nan 0.000 0.425 92 D N 5.547 125.819 120.400 -0.212 0.000 2.414 92 D HA 0.358 4.997 4.640 -0.001 0.000 0.232 92 D C -1.107 174.999 176.300 -0.323 0.000 1.070 92 D CA -0.152 53.706 54.000 -0.237 0.000 0.839 92 D CB 0.851 41.436 40.800 -0.359 0.000 1.079 92 D HN 0.296 nan 8.370 nan 0.000 0.521 93 F N 2.946 122.769 119.950 -0.212 0.000 2.404 93 F HA 0.243 4.769 4.527 -0.001 0.000 0.358 93 F C 1.888 177.599 175.800 -0.148 0.000 1.120 93 F CA -0.449 57.413 58.000 -0.231 0.000 1.144 93 F CB 1.049 39.733 39.000 -0.526 0.000 1.133 93 F HN 0.514 nan 8.300 nan 0.000 0.495 94 H N 2.060 121.134 119.070 0.007 0.000 2.518 94 H HA -0.086 4.469 4.556 -0.001 0.000 0.289 94 H C 2.043 177.300 175.328 -0.118 0.000 1.051 94 H CA 0.482 56.554 56.048 0.040 0.000 1.280 94 H CB 0.346 30.231 29.762 0.206 0.000 1.380 94 H HN 0.902 nan 8.280 nan 0.000 0.566 95 G N 0.185 108.829 108.800 -0.259 0.000 2.744 95 G HA2 0.181 4.141 3.960 -0.001 0.000 0.211 95 G HA3 0.181 4.141 3.960 -0.001 0.000 0.211 95 G C 0.466 174.981 174.900 -0.642 0.000 1.143 95 G CA 0.385 44.883 45.100 -1.003 0.000 0.788 95 G HN 0.339 nan 8.290 nan 0.000 0.534 96 A N -0.564 121.872 122.820 -0.639 0.000 2.294 96 A HA 0.758 5.078 4.320 -0.001 0.000 0.330 96 A C -0.282 177.106 177.584 -0.326 0.000 1.133 96 A CA -0.338 51.258 52.037 -0.736 0.000 0.836 96 A CB 1.203 19.380 19.000 -1.372 0.000 1.190 96 A HN 0.037 nan 8.150 nan 0.000 0.492 97 T N 0.713 115.146 114.554 -0.201 0.000 2.791 97 T HA 0.680 5.029 4.350 -0.001 0.000 0.288 97 T C 0.091 174.751 174.700 -0.066 0.000 0.999 97 T CA 0.582 62.621 62.100 -0.102 0.000 0.952 97 T CB 0.871 69.705 68.868 -0.057 0.000 0.938 97 T HN 2.189 nan 8.240 nan 0.000 0.444 98 G N 1.954 110.721 108.800 -0.055 0.000 2.570 98 G HA2 0.414 4.373 3.960 -0.001 0.000 0.686 98 G HA3 0.414 4.373 3.960 -0.001 0.000 0.686 98 G C 0.146 175.030 174.900 -0.026 0.000 1.257 98 G CA -0.264 44.819 45.100 -0.027 0.000 0.846 98 G HN 1.767 nan 8.290 nan 0.000 0.627 99 A N -0.613 122.202 122.820 -0.008 0.000 2.640 99 A HA 0.103 4.422 4.320 -0.001 0.000 0.300 99 A C 1.406 178.989 177.584 -0.002 0.000 1.499 99 A CA 1.576 53.614 52.037 0.002 0.000 0.759 99 A CB -1.925 17.082 19.000 0.012 0.000 1.048 99 A HN 2.558 nan 8.150 nan 0.000 0.450 100 L N -3.758 117.461 121.223 -0.007 0.000 3.678 100 L HA -0.269 4.070 4.340 -0.001 0.000 0.425 100 L C 1.598 178.459 176.870 -0.015 0.000 1.240 100 L CA 0.809 55.647 54.840 -0.004 0.000 0.876 100 L CB -1.999 40.067 42.059 0.011 0.000 1.766 100 L HN 2.368 nan 8.230 nan 0.000 0.917 101 G N -1.613 107.163 108.800 -0.040 0.000 2.148 101 G HA2 0.008 3.968 3.960 -0.001 0.000 0.254 101 G HA3 0.008 3.968 3.960 -0.001 0.000 0.254 101 G C 1.126 175.993 174.900 -0.055 0.000 0.981 101 G CA 0.694 45.752 45.100 -0.069 0.000 0.670 101 G HN 1.871 nan 8.290 nan 0.000 0.528 102 G N -1.490 107.300 108.800 -0.017 0.000 2.201 102 G HA2 0.162 4.121 3.960 -0.001 0.000 0.212 102 G HA3 0.162 4.121 3.960 -0.001 0.000 0.212 102 G C 1.579 176.511 174.900 0.054 0.000 0.994 102 G CA 1.184 46.308 45.100 0.040 0.000 0.644 102 G HN 1.968 nan 8.290 nan 0.000 0.508 103 A N 0.472 123.309 122.820 0.028 0.000 1.933 103 A HA 0.121 4.441 4.320 -0.001 0.000 0.218 103 A C 1.978 179.583 177.584 0.035 0.000 1.175 103 A CA 2.413 54.470 52.037 0.032 0.000 0.628 103 A CB -0.389 18.621 19.000 0.016 0.000 0.814 103 A HN 0.508 nan 8.150 nan 0.000 0.444 104 K N -0.604 119.813 120.400 0.028 0.000 2.362 104 K HA 0.078 4.398 4.320 -0.001 0.000 0.200 104 K C 0.974 177.594 176.600 0.034 0.000 1.046 104 K CA 0.716 57.019 56.287 0.026 0.000 0.952 104 K CB -0.158 32.354 32.500 0.021 0.000 0.753 104 K HN 0.521 nan 8.250 nan 0.000 0.466 105 L N -0.103 121.147 121.223 0.045 0.000 2.693 105 L HA 0.096 4.435 4.340 -0.001 0.000 0.235 105 L C 0.824 177.732 176.870 0.064 0.000 1.127 105 L CA 0.214 55.085 54.840 0.052 0.000 0.914 105 L CB 0.813 42.907 42.059 0.059 0.000 1.193 105 L HN 0.142 nan 8.230 nan 0.000 0.502 106 T N -5.240 109.356 114.554 0.070 0.000 3.337 106 T HA 0.210 4.560 4.350 -0.001 0.000 0.299 106 T C 0.408 175.156 174.700 0.079 0.000 0.998 106 T CA -0.512 61.641 62.100 0.087 0.000 0.948 106 T CB -0.247 68.692 68.868 0.118 0.000 1.170 106 T HN -0.056 nan 8.240 nan 0.000 0.508 107 N N 3.081 121.814 118.700 0.055 0.000 2.416 107 N HA 0.288 5.027 4.740 -0.001 0.000 0.265 107 N C -0.201 175.337 175.510 0.046 0.000 1.195 107 N CA 0.125 53.200 53.050 0.041 0.000 0.943 107 N CB 1.584 40.083 38.487 0.020 0.000 1.115 107 N HN 0.515 nan 8.380 nan 0.000 0.481 108 V N 0.685 120.635 119.914 0.060 0.000 2.444 108 V HA 0.469 4.588 4.120 -0.001 0.000 0.294 108 V C 0.149 176.275 176.094 0.053 0.000 1.022 108 V CA -1.235 61.103 62.300 0.064 0.000 0.850 108 V CB 1.526 33.402 31.823 0.089 0.000 0.992 108 V HN 0.328 nan 8.190 nan 0.000 0.426 109 N N 4.283 123.003 118.700 0.034 0.000 2.445 109 N HA 0.454 5.193 4.740 -0.001 0.000 0.264 109 N C -2.714 172.821 175.510 0.042 0.000 1.227 109 N CA -1.689 51.374 53.050 0.022 0.000 0.963 109 N CB 0.764 39.258 38.487 0.011 0.000 1.188 109 N HN 0.443 nan 8.380 nan 0.000 0.491 110 P HA 0.047 nan 4.420 nan 0.000 0.262 110 P C 0.666 177.988 177.300 0.036 0.000 1.182 110 P CA 0.872 64.001 63.100 0.048 0.000 0.761 110 P CB 0.246 31.969 31.700 0.039 0.000 0.795 111 G N 1.568 110.391 108.800 0.038 0.000 2.175 111 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.244 111 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.244 111 G C -0.071 174.848 174.900 0.032 0.000 0.982 111 G CA -0.283 44.835 45.100 0.030 0.000 0.641 111 G HN 0.545 nan 8.290 nan 0.000 0.527 112 E N -0.119 120.105 120.200 0.040 0.000 2.320 112 E HA 0.643 4.993 4.350 -0.001 0.000 0.264 112 E C 0.060 176.691 176.600 0.051 0.000 0.923 112 E CA -0.744 55.681 56.400 0.041 0.000 0.796 112 E CB 1.402 31.126 29.700 0.040 0.000 1.262 112 E HN 0.551 nan 8.360 nan 0.000 0.428 113 Q N -0.148 119.682 119.800 0.049 0.000 2.544 113 Q HA 0.858 5.197 4.340 -0.001 0.000 0.291 113 Q C -1.688 174.346 176.000 0.057 0.000 1.068 113 Q CA -1.177 54.661 55.803 0.058 0.000 0.785 113 Q CB 2.225 30.995 28.738 0.053 0.000 1.481 113 Q HN 0.473 nan 8.270 nan 0.000 0.430 114 A N 0.537 123.398 122.820 0.068 0.000 2.587 114 A HA 0.805 5.125 4.320 -0.001 0.000 0.293 114 A C -1.235 176.394 177.584 0.074 0.000 1.087 114 A CA -0.632 51.445 52.037 0.066 0.000 0.692 114 A CB 2.341 21.385 19.000 0.073 0.000 1.291 114 A HN 0.624 nan 8.150 nan 0.000 0.407 115 T N 1.344 115.938 114.554 0.067 0.000 2.841 115 T HA 0.553 4.902 4.350 -0.001 0.000 0.285 115 T C -1.152 173.592 174.700 0.074 0.000 0.991 115 T CA -0.207 61.934 62.100 0.069 0.000 0.966 115 T CB 1.049 69.948 68.868 0.052 0.000 0.962 115 T HN 0.777 nan 8.240 nan 0.000 0.438 116 L N 3.124 124.402 121.223 0.092 0.000 2.346 116 L HA 0.735 5.074 4.340 -0.001 0.000 0.276 116 L C -0.299 176.619 176.870 0.081 0.000 1.006 116 L CA -0.624 54.282 54.840 0.109 0.000 0.817 116 L CB 1.445 43.605 42.059 0.169 0.000 1.272 116 L HN 0.567 nan 8.230 nan 0.000 0.421 117 R N 4.250 124.800 120.500 0.082 0.000 2.637 117 R HA 0.725 5.064 4.340 -0.001 0.000 0.291 117 R C -1.771 174.614 176.300 0.142 0.000 0.963 117 R CA -0.556 55.565 56.100 0.034 0.000 0.901 117 R CB 1.291 31.610 30.300 0.032 0.000 1.160 117 R HN 0.675 nan 8.270 nan 0.000 0.457 118 F N 0.207 120.138 119.950 -0.030 0.000 2.631 118 F HA 0.461 4.987 4.527 -0.001 0.000 0.308 118 F C -1.249 174.471 175.800 -0.133 0.000 1.097 118 F CA -1.295 56.669 58.000 -0.059 0.000 0.952 118 F CB 1.196 40.099 39.000 -0.161 0.000 1.307 118 F HN 0.297 nan 8.300 nan 0.000 0.450 119 K N 2.008 122.365 120.400 -0.072 0.000 2.339 119 K HA 0.625 4.944 4.320 -0.001 0.000 0.286 119 K C -0.254 176.198 176.600 -0.247 0.000 1.050 119 K CA -0.271 55.660 56.287 -0.594 0.000 0.956 119 K CB 1.023 33.172 32.500 -0.585 0.000 0.990 119 K HN 0.919 nan 8.250 nan 0.000 0.475 120 A N 4.837 127.436 122.820 -0.368 0.000 3.004 120 A HA 0.066 4.386 4.320 -0.001 0.000 0.286 120 A C 0.103 177.591 177.584 -0.160 0.000 1.632 120 A CA -0.459 51.470 52.037 -0.180 0.000 1.339 120 A CB -0.350 18.539 19.000 -0.185 0.000 1.136 120 A HN 0.874 nan 8.150 nan 0.000 0.577 121 D N 0.282 120.601 120.400 -0.135 0.000 2.339 121 D HA 0.024 4.663 4.640 -0.001 0.000 0.217 121 D C 0.395 176.682 176.300 -0.021 0.000 1.050 121 D CA 0.274 54.219 54.000 -0.090 0.000 0.856 121 D CB 0.131 40.878 40.800 -0.088 0.000 0.922 121 D HN 0.475 nan 8.370 nan 0.000 0.518 122 R N 0.368 120.868 120.500 0.001 0.000 2.513 122 R HA 0.429 4.768 4.340 -0.001 0.000 0.301 122 R C -0.440 176.003 176.300 0.238 0.000 0.968 122 R CA -0.610 55.561 56.100 0.118 0.000 0.872 122 R CB 1.967 32.368 30.300 0.169 0.000 1.177 122 R HN 0.066 nan 8.270 nan 0.000 0.444 123 S N 1.067 116.890 115.700 0.205 0.000 2.580 123 S HA 0.823 5.292 4.470 -0.001 0.000 0.274 123 S C 0.469 175.106 174.600 0.063 0.000 1.329 123 S CA 0.080 58.410 58.200 0.217 0.000 1.036 123 S CB 1.639 64.966 63.200 0.212 0.000 0.919 123 S HN 0.902 nan 8.310 nan 0.000 0.515 124 G N 0.932 109.639 108.800 -0.154 0.000 2.361 124 G HA2 0.362 4.322 3.960 -0.001 0.000 0.305 124 G HA3 0.362 4.322 3.960 -0.001 0.000 0.305 124 G C -0.665 173.783 174.900 -0.753 0.000 1.367 124 G CA -0.423 44.029 45.100 -1.080 0.000 0.951 124 G HN 1.387 nan 8.290 nan 0.000 0.615 125 T N -1.372 112.629 114.554 -0.921 0.000 2.806 125 T HA 0.738 5.087 4.350 -0.001 0.000 0.290 125 T C -0.749 173.642 174.700 -0.515 0.000 0.966 125 T CA -0.363 61.486 62.100 -0.418 0.000 1.060 125 T CB 1.026 69.726 68.868 -0.279 0.000 0.927 125 T HN 0.631 nan 8.240 nan 0.000 0.485 126 F N 1.197 121.111 119.950 -0.059 0.000 2.556 126 F HA 0.510 5.036 4.527 -0.001 0.000 0.314 126 F C 0.036 175.813 175.800 -0.039 0.000 1.106 126 F CA -1.371 56.629 58.000 0.001 0.000 0.911 126 F CB 1.879 40.923 39.000 0.073 0.000 1.190 126 F HN 0.375 nan 8.300 nan 0.000 0.448 127 V N 3.166 123.101 119.914 0.035 0.000 2.811 127 V HA 0.070 4.189 4.120 -0.001 0.000 0.302 127 V C -0.592 175.335 176.094 -0.279 0.000 1.063 127 V CA -0.171 61.989 62.300 -0.234 0.000 1.088 127 V CB 0.457 32.068 31.823 -0.354 0.000 0.982 127 V HN 0.650 nan 8.190 nan 0.000 0.485 128 Y N 2.876 122.971 120.300 -0.342 0.000 2.524 128 Y HA 0.876 5.426 4.550 -0.001 0.000 0.344 128 Y C -0.448 175.246 175.900 -0.345 0.000 1.012 128 Y CA -1.325 56.430 58.100 -0.575 0.000 1.068 128 Y CB 1.432 39.254 38.460 -1.063 0.000 1.249 128 Y HN 0.856 nan 8.280 nan 0.000 0.468 129 H N -0.166 118.830 119.070 -0.123 0.000 3.042 129 H HA 0.478 5.034 4.556 -0.001 0.000 0.346 129 H C -1.488 173.990 175.328 0.250 0.000 1.294 129 H CA -1.540 54.568 56.048 0.101 0.000 1.141 129 H CB 0.662 30.430 29.762 0.011 0.000 1.872 129 H HN 1.122 nan 8.280 nan 0.000 0.541 130 C N 1.554 121.174 119.300 0.534 0.000 2.657 130 C HA 0.752 5.211 4.460 -0.001 0.000 0.404 130 C C 0.774 175.967 174.990 0.338 0.000 1.291 130 C CA 0.719 59.953 59.018 0.360 0.000 2.218 130 C CB -0.879 27.013 27.740 0.254 0.000 2.687 130 C HN 0.991 nan 8.230 nan 0.000 0.634 131 A N 5.966 128.882 122.820 0.161 0.000 3.399 131 A HA 0.499 4.818 4.320 -0.001 0.000 0.262 131 A C -2.933 174.652 177.584 0.003 0.000 1.145 131 A CA -0.623 51.494 52.037 0.134 0.000 0.916 131 A CB 0.150 19.260 19.000 0.184 0.000 1.360 131 A HN 0.711 nan 8.150 nan 0.000 0.628 132 P HA 0.241 nan 4.420 nan 0.000 0.280 132 P C -0.080 177.169 177.300 -0.083 0.000 1.244 132 P CA -0.126 62.872 63.100 -0.169 0.000 0.784 132 P CB 0.708 32.167 31.700 -0.401 0.000 0.913 133 E N 2.053 122.230 120.200 -0.039 0.000 2.529 133 E HA 0.133 4.482 4.350 -0.001 0.000 0.259 133 E C 1.111 177.711 176.600 0.000 0.000 0.966 133 E CA 1.029 57.425 56.400 -0.006 0.000 0.937 133 E CB -0.468 29.230 29.700 -0.004 0.000 0.923 133 E HN 0.794 nan 8.360 nan 0.000 0.468 134 G N 3.996 112.813 108.800 0.029 0.000 2.205 134 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.261 134 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.261 134 G C 0.507 175.468 174.900 0.101 0.000 0.980 134 G CA 0.657 45.785 45.100 0.047 0.000 0.632 134 G HN 0.644 nan 8.290 nan 0.000 0.533 135 M N -1.278 118.395 119.600 0.122 0.000 4.045 135 M HA 0.587 5.067 4.480 -0.001 0.000 0.498 135 M C 0.877 177.351 176.300 0.290 0.000 1.896 135 M CA -0.503 54.973 55.300 0.294 0.000 0.626 135 M CB 0.413 33.273 32.600 0.433 0.000 1.458 135 M HN -0.092 nan 8.290 nan 0.000 0.556 136 V N 1.599 121.617 119.914 0.173 0.000 2.237 136 V HA -0.071 4.049 4.120 -0.001 0.000 0.245 136 V C -0.297 175.920 176.094 0.205 0.000 1.046 136 V CA 2.154 64.548 62.300 0.157 0.000 1.007 136 V CB -1.646 30.253 31.823 0.126 0.000 0.638 136 V HN 0.426 nan 8.190 nan 0.000 0.445 137 P HA -0.202 nan 4.420 nan 0.000 0.217 137 P C 1.447 178.898 177.300 0.253 0.000 1.150 137 P CA 1.687 64.874 63.100 0.146 0.000 0.832 137 P CB -0.213 31.530 31.700 0.071 0.000 0.787 138 W N 1.284 122.668 121.300 0.139 0.000 2.338 138 W HA -0.175 4.485 4.660 -0.001 0.000 0.304 138 W C 2.420 179.041 176.519 0.170 0.000 1.212 138 W CA 1.564 59.002 57.345 0.154 0.000 1.264 138 W CB -1.404 28.210 29.460 0.256 0.000 1.142 138 W HN 0.115 nan 8.180 nan 0.000 0.512 139 H N -1.304 117.780 119.070 0.022 0.000 2.389 139 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 139 H C 2.180 177.481 175.328 -0.046 0.000 1.081 139 H CA 1.952 57.909 56.048 -0.152 0.000 1.345 139 H CB -0.374 29.369 29.762 -0.032 0.000 1.393 139 H HN 0.021 nan 8.280 nan 0.000 0.520 140 V N 1.200 121.215 119.914 0.168 0.000 2.307 140 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 140 V C 2.816 179.004 176.094 0.158 0.000 1.045 140 V CA 1.631 64.007 62.300 0.127 0.000 1.024 140 V CB -0.490 31.336 31.823 0.006 0.000 0.651 140 V HN 0.384 nan 8.190 nan 0.000 0.449 141 V N -2.419 117.596 119.914 0.167 0.000 3.141 141 V HA -0.042 4.077 4.120 -0.001 0.000 0.265 141 V C 1.911 178.120 176.094 0.191 0.000 1.126 141 V CA 1.864 64.313 62.300 0.248 0.000 1.141 141 V CB -0.392 31.635 31.823 0.339 0.000 0.743 141 V HN 0.454 nan 8.190 nan 0.000 0.492 142 S N 0.549 116.268 115.700 0.031 0.000 2.562 142 S HA 0.453 4.922 4.470 -0.001 0.000 0.221 142 S C 1.521 176.023 174.600 -0.162 0.000 0.975 142 S CA 0.862 58.995 58.200 -0.111 0.000 0.918 142 S CB 0.448 63.420 63.200 -0.381 0.000 0.772 142 S HN 1.243 nan 8.310 nan 0.000 0.531 143 G N 0.811 109.565 108.800 -0.077 0.000 2.273 143 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.162 143 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.162 143 G C 0.106 174.996 174.900 -0.016 0.000 1.006 143 G CA -0.626 44.339 45.100 -0.225 0.000 0.704 143 G HN 0.292 nan 8.290 nan 0.000 0.487 144 M N 2.827 122.465 119.600 0.063 0.000 3.396 144 M HA 0.474 4.953 4.480 -0.001 0.000 0.255 144 M C 0.447 177.002 176.300 0.424 0.000 1.398 144 M CA 0.224 55.583 55.300 0.099 0.000 1.554 144 M CB -0.514 32.016 32.600 -0.117 0.000 1.070 144 M HN 0.665 nan 8.290 nan 0.000 0.587 145 S N -0.282 115.665 115.700 0.412 0.000 2.565 145 S HA 0.988 5.457 4.470 -0.001 0.000 0.269 145 S C -0.450 174.020 174.600 -0.217 0.000 1.153 145 S CA -0.355 57.898 58.200 0.088 0.000 0.835 145 S CB 2.553 65.761 63.200 0.013 0.000 1.122 145 S HN 0.638 nan 8.310 nan 0.000 0.462 146 G N 0.045 108.269 108.800 -0.960 0.000 2.561 146 G HA2 0.641 4.600 3.960 -0.001 0.000 0.310 146 G HA3 0.641 4.600 3.960 -0.001 0.000 0.310 146 G C -1.588 172.757 174.900 -0.925 0.000 1.292 146 G CA -0.505 44.051 45.100 -0.906 0.000 0.811 146 G HN 0.905 nan 8.290 nan 0.000 0.482 147 T N 0.382 114.723 114.554 -0.355 0.000 2.841 147 T HA 0.549 4.898 4.350 -0.001 0.000 0.283 147 T C -1.051 173.783 174.700 0.223 0.000 1.000 147 T CA -0.278 61.790 62.100 -0.053 0.000 0.977 147 T CB 1.746 70.587 68.868 -0.044 0.000 0.979 147 T HN 0.610 nan 8.240 nan 0.000 0.446 148 L N 3.876 125.276 121.223 0.294 0.000 2.272 148 L HA 0.688 5.027 4.340 -0.001 0.000 0.289 148 L C -0.508 176.489 176.870 0.211 0.000 1.032 148 L CA -0.484 54.517 54.840 0.269 0.000 0.810 148 L CB 0.938 43.233 42.059 0.392 0.000 1.205 148 L HN 0.730 nan 8.230 nan 0.000 0.422 149 M N 5.839 125.498 119.600 0.098 0.000 2.149 149 M HA 0.513 4.992 4.480 -0.001 0.000 0.342 149 M C -1.498 174.846 176.300 0.072 0.000 1.068 149 M CA -0.585 54.760 55.300 0.076 0.000 0.991 149 M CB 1.192 33.782 32.600 -0.017 0.000 1.596 149 M HN 0.422 nan 8.290 nan 0.000 0.439 150 V N 7.126 127.137 119.914 0.162 0.000 2.293 150 V HA 0.338 4.457 4.120 -0.001 0.000 0.275 150 V C -0.076 176.107 176.094 0.147 0.000 1.021 150 V CA -0.621 61.749 62.300 0.117 0.000 0.815 150 V CB 0.788 32.720 31.823 0.181 0.000 1.025 150 V HN 0.828 nan 8.190 nan 0.000 0.448 151 L N 7.091 128.291 121.223 -0.039 0.000 2.397 151 L HA 0.378 4.718 4.340 -0.001 0.000 0.271 151 L C -2.105 174.788 176.870 0.038 0.000 1.148 151 L CA -1.650 53.153 54.840 -0.061 0.000 0.825 151 L CB 1.184 43.080 42.059 -0.271 0.000 1.117 151 L HN 0.369 nan 8.230 nan 0.000 0.456 152 P HA 0.027 nan 4.420 nan 0.000 0.267 152 P C 0.053 177.447 177.300 0.156 0.000 1.200 152 P CA -0.148 63.001 63.100 0.081 0.000 0.772 152 P CB 0.521 32.234 31.700 0.021 0.000 0.855 153 R N 1.771 122.358 120.500 0.145 0.000 2.152 153 R HA -0.160 4.180 4.340 -0.001 0.000 0.232 153 R C 0.769 177.104 176.300 0.059 0.000 1.117 153 R CA 1.469 57.647 56.100 0.130 0.000 0.981 153 R CB -0.217 30.111 30.300 0.048 0.000 0.870 153 R HN 0.428 nan 8.270 nan 0.000 0.451 154 D N -0.461 119.964 120.400 0.041 0.000 2.388 154 D HA 0.183 4.822 4.640 -0.001 0.000 0.221 154 D C -0.181 176.123 176.300 0.007 0.000 1.133 154 D CA 0.783 54.790 54.000 0.012 0.000 0.831 154 D CB 0.548 41.348 40.800 -0.001 0.000 0.962 154 D HN 0.430 nan 8.370 nan 0.000 0.502 155 G N -0.082 108.731 108.800 0.021 0.000 2.796 155 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.571 155 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.571 155 G C -0.418 174.419 174.900 -0.104 0.000 1.370 155 G CA -0.544 44.538 45.100 -0.029 0.000 0.856 155 G HN 0.233 nan 8.290 nan 0.000 0.538 156 L N 0.459 121.578 121.223 -0.173 0.000 2.439 156 L HA 0.494 4.833 4.340 -0.001 0.000 0.269 156 L C 0.645 177.479 176.870 -0.061 0.000 1.179 156 L CA -0.234 54.468 54.840 -0.230 0.000 0.828 156 L CB 0.619 42.506 42.059 -0.287 0.000 1.106 156 L HN 0.464 nan 8.230 nan 0.000 0.467 157 K N 1.354 121.758 120.400 0.006 0.000 2.426 157 K HA 0.330 4.649 4.320 -0.001 0.000 0.251 157 K C -1.047 175.502 176.600 -0.085 0.000 0.941 157 K CA -0.851 55.420 56.287 -0.027 0.000 0.808 157 K CB 2.257 34.746 32.500 -0.019 0.000 1.265 157 K HN 0.595 nan 8.250 nan 0.000 0.432 158 D N 0.828 121.037 120.400 -0.320 0.000 2.433 158 D HA 0.188 4.827 4.640 -0.001 0.000 0.255 158 D C -1.770 174.285 176.300 -0.408 0.000 1.226 158 D CA -1.609 51.967 54.000 -0.708 0.000 1.015 158 D CB 0.253 40.450 40.800 -1.005 0.000 1.091 158 D HN 0.059 nan 8.370 nan 0.000 0.527 159 P HA -0.067 nan 4.420 nan 0.000 0.222 159 P C 0.644 177.888 177.300 -0.093 0.000 1.147 159 P CA 1.291 64.287 63.100 -0.172 0.000 0.790 159 P CB 0.167 31.812 31.700 -0.092 0.000 0.780 160 Q N -1.771 117.963 119.800 -0.109 0.000 2.360 160 Q HA 0.330 4.669 4.340 -0.001 0.000 0.202 160 Q C 1.329 177.297 176.000 -0.053 0.000 0.915 160 Q CA 0.677 56.448 55.803 -0.054 0.000 0.943 160 Q CB -0.540 28.180 28.738 -0.030 0.000 1.064 160 Q HN 0.173 nan 8.270 nan 0.000 0.511 161 G N 0.424 109.179 108.800 -0.075 0.000 2.143 161 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.249 161 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.249 161 G C -0.179 174.685 174.900 -0.060 0.000 0.981 161 G CA -0.070 44.997 45.100 -0.055 0.000 0.665 161 G HN 0.247 nan 8.290 nan 0.000 0.528 162 K N 1.445 121.794 120.400 -0.086 0.000 2.237 162 K HA 0.410 4.729 4.320 -0.001 0.000 0.270 162 K C -2.095 174.460 176.600 -0.075 0.000 1.015 162 K CA -1.482 54.764 56.287 -0.068 0.000 0.949 162 K CB 1.145 33.610 32.500 -0.058 0.000 0.976 162 K HN 0.117 nan 8.250 nan 0.000 0.472 163 P HA 0.086 nan 4.420 nan 0.000 0.275 163 P C -0.916 176.376 177.300 -0.013 0.000 1.227 163 P CA 0.058 63.140 63.100 -0.029 0.000 0.781 163 P CB 0.578 32.266 31.700 -0.020 0.000 0.906 164 L N 3.386 124.612 121.223 0.005 0.000 2.388 164 L HA 0.366 4.705 4.340 -0.001 0.000 0.267 164 L C 0.506 177.445 176.870 0.114 0.000 0.995 164 L CA -0.493 54.385 54.840 0.064 0.000 0.864 164 L CB 0.929 43.023 42.059 0.059 0.000 1.216 164 L HN 0.515 nan 8.230 nan 0.000 0.430 165 H N 3.539 122.612 119.070 0.004 0.000 2.458 165 H HA 0.399 4.954 4.556 -0.001 0.000 0.330 165 H C -1.380 173.952 175.328 0.007 0.000 1.111 165 H CA -0.433 55.569 56.048 -0.076 0.000 1.245 165 H CB 1.769 31.467 29.762 -0.106 0.000 1.456 165 H HN 0.506 nan 8.280 nan 0.000 0.488 166 Y N 1.828 121.848 120.300 -0.467 0.000 2.487 166 Y HA 0.298 4.847 4.550 -0.001 0.000 0.337 166 Y C 0.389 176.055 175.900 -0.389 0.000 1.076 166 Y CA -1.148 56.789 58.100 -0.273 0.000 1.115 166 Y CB 0.921 39.284 38.460 -0.162 0.000 1.235 166 Y HN 0.409 nan 8.280 nan 0.000 0.468 167 D N 0.681 121.090 120.400 0.016 0.000 2.305 167 D HA 0.056 4.696 4.640 -0.001 0.000 0.206 167 D C 0.141 176.448 176.300 0.012 0.000 0.974 167 D CA 0.841 54.845 54.000 0.006 0.000 0.871 167 D CB 0.439 41.277 40.800 0.064 0.000 0.947 167 D HN 0.587 nan 8.370 nan 0.000 0.516 168 R N -0.142 120.403 120.500 0.075 0.000 2.604 168 R HA 0.552 4.891 4.340 -0.001 0.000 0.270 168 R C -1.966 174.270 176.300 -0.107 0.000 1.052 168 R CA -0.479 55.577 56.100 -0.073 0.000 0.902 168 R CB 1.804 31.963 30.300 -0.234 0.000 1.233 168 R HN -0.100 nan 8.270 nan 0.000 0.455 169 A N 3.070 125.766 122.820 -0.206 0.000 2.342 169 A HA 0.727 5.046 4.320 -0.001 0.000 0.323 169 A C -1.721 175.653 177.584 -0.349 0.000 1.125 169 A CA -0.420 51.452 52.037 -0.274 0.000 0.785 169 A CB 0.802 19.699 19.000 -0.171 0.000 1.221 169 A HN 0.561 nan 8.150 nan 0.000 0.463 170 Y N -0.172 120.092 120.300 -0.060 0.000 2.485 170 Y HA 0.668 5.217 4.550 -0.001 0.000 0.345 170 Y C 0.594 176.446 175.900 -0.080 0.000 0.998 170 Y CA -0.590 57.478 58.100 -0.054 0.000 1.059 170 Y CB 2.566 40.989 38.460 -0.062 0.000 1.234 170 Y HN 0.576 nan 8.280 nan 0.000 0.461 171 T N 3.887 118.513 114.554 0.121 0.000 2.792 171 T HA 0.706 5.056 4.350 -0.001 0.000 0.280 171 T C -1.214 173.459 174.700 -0.044 0.000 0.990 171 T CA -0.401 61.708 62.100 0.014 0.000 0.960 171 T CB -0.054 68.822 68.868 0.013 0.000 0.939 171 T HN 0.391 nan 8.240 nan 0.000 0.439 172 I N 4.337 124.814 120.570 -0.156 0.000 2.389 172 I HA 0.541 4.710 4.170 -0.001 0.000 0.288 172 I C 0.699 176.565 176.117 -0.418 0.000 0.999 172 I CA -0.360 60.738 61.300 -0.337 0.000 1.129 172 I CB 1.960 39.626 38.000 -0.557 0.000 1.288 172 I HN 0.711 nan 8.210 nan 0.000 0.444 173 G N 4.362 113.021 108.800 -0.235 0.000 2.368 173 G HA2 0.547 4.506 3.960 -0.001 0.000 0.320 173 G HA3 0.547 4.506 3.960 -0.001 0.000 0.320 173 G C -0.965 173.812 174.900 -0.205 0.000 1.158 173 G CA -0.396 44.573 45.100 -0.217 0.000 0.912 173 G HN 0.589 nan 8.290 nan 0.000 0.456 174 E N 1.945 121.895 120.200 -0.416 0.000 2.151 174 E HA 0.540 4.889 4.350 -0.001 0.000 0.275 174 E C -1.340 174.998 176.600 -0.437 0.000 0.936 174 E CA -0.710 55.630 56.400 -0.101 0.000 0.777 174 E CB 0.992 30.776 29.700 0.141 0.000 1.108 174 E HN 0.267 nan 8.360 nan 0.000 0.401 175 F N 3.901 123.894 119.950 0.071 0.000 2.496 175 F HA 0.170 4.697 4.527 -0.001 0.000 0.341 175 F C -0.321 175.484 175.800 0.008 0.000 1.134 175 F CA -1.134 56.884 58.000 0.030 0.000 0.968 175 F CB 1.262 40.266 39.000 0.007 0.000 1.205 175 F HN 0.361 nan 8.300 nan 0.000 0.436 176 D N 4.999 125.460 120.400 0.101 0.000 2.339 176 D HA 0.226 4.865 4.640 -0.001 0.000 0.256 176 D C -0.397 175.863 176.300 -0.067 0.000 1.214 176 D CA 0.058 54.049 54.000 -0.013 0.000 0.877 176 D CB 1.129 41.942 40.800 0.022 0.000 1.111 176 D HN 0.384 nan 8.370 nan 0.000 0.478 177 L N 1.725 122.819 121.223 -0.216 0.000 2.334 177 L HA 0.354 4.693 4.340 -0.001 0.000 0.272 177 L C -0.565 176.028 176.870 -0.462 0.000 1.020 177 L CA -1.178 53.575 54.840 -0.146 0.000 0.812 177 L CB 1.074 43.100 42.059 -0.056 0.000 1.264 177 L HN 0.352 nan 8.230 nan 0.000 0.439 178 Y N 2.260 122.633 120.300 0.123 0.000 2.562 178 Y HA 0.359 4.908 4.550 -0.001 0.000 0.363 178 Y C -0.214 175.777 175.900 0.151 0.000 0.991 178 Y CA -0.717 57.461 58.100 0.130 0.000 1.121 178 Y CB 0.479 39.001 38.460 0.103 0.000 1.159 178 Y HN 0.260 nan 8.280 nan 0.000 0.651 179 I N 3.547 124.254 120.570 0.228 0.000 2.352 179 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 179 I C -2.327 174.016 176.117 0.377 0.000 1.036 179 I CA -2.863 58.582 61.300 0.241 0.000 1.336 179 I CB 0.546 38.565 38.000 0.032 0.000 1.407 179 I HN 0.167 nan 8.210 nan 0.000 0.497 180 P HA 0.243 nan 4.420 nan 0.000 0.272 180 P C -0.549 176.913 177.300 0.271 0.000 1.230 180 P CA -0.323 62.948 63.100 0.285 0.000 0.788 180 P CB 0.854 32.726 31.700 0.287 0.000 0.949 181 K N 0.660 121.130 120.400 0.116 0.000 2.208 181 K HA 0.662 4.982 4.320 -0.001 0.000 0.247 181 K C 0.425 177.017 176.600 -0.013 0.000 0.953 181 K CA -0.827 55.443 56.287 -0.030 0.000 0.837 181 K CB 1.721 34.116 32.500 -0.176 0.000 1.131 181 K HN 0.529 nan 8.250 nan 0.000 0.431 182 G N 0.608 109.381 108.800 -0.045 0.000 2.557 182 G HA2 0.254 4.213 3.960 -0.001 0.000 0.302 182 G HA3 0.254 4.213 3.960 -0.001 0.000 0.302 182 G C -1.865 173.010 174.900 -0.042 0.000 1.311 182 G CA -1.231 43.850 45.100 -0.032 0.000 1.030 182 G HN 0.306 nan 8.290 nan 0.000 0.509 183 P HA -0.019 nan 4.420 nan 0.000 0.225 183 P C 0.851 178.129 177.300 -0.037 0.000 1.148 183 P CA 1.116 64.199 63.100 -0.029 0.000 0.779 183 P CB 0.147 31.836 31.700 -0.019 0.000 0.780 184 D N -1.518 118.856 120.400 -0.043 0.000 2.328 184 D HA 0.081 4.721 4.640 -0.001 0.000 0.226 184 D C 1.416 177.677 176.300 -0.064 0.000 1.066 184 D CA 0.461 54.434 54.000 -0.046 0.000 0.861 184 D CB -0.949 39.828 40.800 -0.039 0.000 0.912 184 D HN 0.207 nan 8.370 nan 0.000 0.521 185 G N 0.096 108.845 108.800 -0.086 0.000 2.179 185 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 185 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 185 G C 0.161 174.951 174.900 -0.185 0.000 0.977 185 G CA 0.257 45.282 45.100 -0.125 0.000 0.641 185 G HN 0.468 nan 8.290 nan 0.000 0.533 186 K N -0.327 119.982 120.400 -0.152 0.000 2.123 186 K HA 0.520 4.840 4.320 -0.001 0.000 0.259 186 K C -0.136 176.365 176.600 -0.165 0.000 0.960 186 K CA -0.910 55.288 56.287 -0.148 0.000 0.872 186 K CB 0.980 33.445 32.500 -0.058 0.000 1.079 186 K HN 0.112 nan 8.250 nan 0.000 0.440 187 Y N 1.878 122.177 120.300 -0.002 0.000 2.597 187 Y HA -0.044 4.505 4.550 -0.001 0.000 0.336 187 Y C 0.868 176.731 175.900 -0.062 0.000 1.216 187 Y CA 0.494 58.595 58.100 0.001 0.000 1.463 187 Y CB 0.321 38.806 38.460 0.041 0.000 1.303 187 Y HN 0.230 nan 8.280 nan 0.000 0.576 188 K N 2.048 122.486 120.400 0.063 0.000 2.185 188 K HA 0.141 4.460 4.320 -0.001 0.000 0.271 188 K C -0.872 175.547 176.600 -0.301 0.000 1.013 188 K CA -0.571 55.584 56.287 -0.220 0.000 0.943 188 K CB 0.584 32.814 32.500 -0.451 0.000 0.998 188 K HN 0.529 nan 8.250 nan 0.000 0.468 189 D N 1.900 122.078 120.400 -0.371 0.000 2.492 189 D HA 0.209 4.848 4.640 -0.001 0.000 0.248 189 D C -1.466 174.639 176.300 -0.325 0.000 1.101 189 D CA -0.463 53.394 54.000 -0.239 0.000 0.840 189 D CB 0.557 41.301 40.800 -0.094 0.000 1.209 189 D HN 0.232 nan 8.370 nan 0.000 0.524 190 Y N 1.316 121.644 120.300 0.047 0.000 2.387 190 Y HA 0.502 5.052 4.550 -0.001 0.000 0.336 190 Y C 1.320 177.244 175.900 0.040 0.000 1.067 190 Y CA -0.862 57.267 58.100 0.049 0.000 1.114 190 Y CB 2.115 40.615 38.460 0.067 0.000 1.208 190 Y HN 0.489 nan 8.280 nan 0.000 0.458 191 A N 1.272 124.211 122.820 0.198 0.000 2.014 191 A HA 0.060 4.380 4.320 -0.001 0.000 0.218 191 A C 0.889 178.542 177.584 0.116 0.000 1.163 191 A CA 1.606 53.715 52.037 0.121 0.000 0.652 191 A CB -0.526 18.527 19.000 0.089 0.000 0.808 191 A HN 0.718 nan 8.150 nan 0.000 0.449 192 T N -5.148 109.491 114.554 0.140 0.000 2.883 192 T HA 0.480 4.830 4.350 -0.001 0.000 0.296 192 T C 0.565 175.332 174.700 0.112 0.000 1.117 192 T CA -0.185 61.977 62.100 0.103 0.000 1.006 192 T CB 1.036 69.951 68.868 0.079 0.000 1.191 192 T HN 0.132 nan 8.240 nan 0.000 0.508 193 L N 1.939 123.222 121.223 0.101 0.000 2.017 193 L HA 0.180 4.520 4.340 -0.001 0.000 0.208 193 L C 2.777 179.780 176.870 0.223 0.000 1.073 193 L CA 2.635 57.563 54.840 0.147 0.000 0.745 193 L CB -1.351 40.760 42.059 0.087 0.000 0.894 193 L HN 0.957 nan 8.230 nan 0.000 0.432 194 A N -0.937 121.981 122.820 0.165 0.000 1.933 194 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 194 A C 2.158 179.747 177.584 0.009 0.000 1.175 194 A CA 1.783 53.893 52.037 0.122 0.000 0.628 194 A CB -0.673 18.362 19.000 0.059 0.000 0.814 194 A HN 0.629 nan 8.150 nan 0.000 0.444 195 E N 0.157 120.352 120.200 -0.008 0.000 2.265 195 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 195 E C 2.099 178.478 176.600 -0.368 0.000 0.996 195 E CA 1.155 57.516 56.400 -0.065 0.000 0.832 195 E CB -0.115 29.633 29.700 0.079 0.000 0.756 195 E HN 0.820 nan 8.360 nan 0.000 0.491 196 S N -0.456 114.909 115.700 -0.558 0.000 2.527 196 S HA -0.116 4.354 4.470 -0.001 0.000 0.222 196 S C 1.775 176.071 174.600 -0.506 0.000 0.985 196 S CA 0.007 57.591 58.200 -1.027 0.000 0.921 196 S CB -0.220 62.609 63.200 -0.618 0.000 0.772 196 S HN 0.368 nan 8.310 nan 0.000 0.529 197 Y N 2.876 122.845 120.300 -0.551 0.000 2.089 197 Y HA 0.074 4.623 4.550 -0.001 0.000 0.282 197 Y C 2.484 178.052 175.900 -0.553 0.000 1.139 197 Y CA 1.565 59.147 58.100 -0.863 0.000 1.123 197 Y CB -1.092 36.773 38.460 -0.992 0.000 0.980 197 Y HN 0.273 nan 8.280 nan 0.000 0.493 198 G N -0.333 108.239 108.800 -0.380 0.000 2.418 198 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 198 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 198 G C 1.302 176.020 174.900 -0.303 0.000 1.158 198 G CA 1.152 46.039 45.100 -0.355 0.000 0.771 198 G HN 0.412 nan 8.290 nan 0.000 0.545 199 D N 0.213 120.498 120.400 -0.192 0.000 2.144 199 D HA -0.060 4.579 4.640 -0.001 0.000 0.199 199 D C 2.725 178.972 176.300 -0.088 0.000 0.984 199 D CA 1.373 55.332 54.000 -0.068 0.000 0.834 199 D CB -0.519 40.335 40.800 0.090 0.000 0.955 199 D HN 0.222 nan 8.370 nan 0.000 0.465 200 T N 0.469 114.916 114.554 -0.178 0.000 2.777 200 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 200 T C 2.268 176.850 174.700 -0.197 0.000 1.040 200 T CA 0.653 62.688 62.100 -0.108 0.000 1.141 200 T CB -0.326 68.495 68.868 -0.078 0.000 0.868 200 T HN -0.033 nan 8.240 nan 0.000 0.444 201 V N 1.670 121.324 119.914 -0.433 0.000 2.332 201 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 201 V C 2.646 178.605 176.094 -0.224 0.000 1.055 201 V CA 1.906 63.970 62.300 -0.393 0.000 1.038 201 V CB -0.698 30.766 31.823 -0.598 0.000 0.651 201 V HN 0.519 nan 8.190 nan 0.000 0.450 202 Q N -0.354 119.342 119.800 -0.173 0.000 2.084 202 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 202 Q C 2.221 178.197 176.000 -0.041 0.000 0.978 202 Q CA 2.156 57.905 55.803 -0.091 0.000 0.844 202 Q CB -0.047 28.654 28.738 -0.061 0.000 0.898 202 Q HN 0.555 nan 8.270 nan 0.000 0.426 203 V N 0.763 120.677 119.914 -0.001 0.000 2.358 203 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 203 V C 2.350 178.480 176.094 0.059 0.000 1.047 203 V CA 1.887 64.243 62.300 0.092 0.000 1.035 203 V CB -0.560 31.382 31.823 0.198 0.000 0.658 203 V HN 0.434 nan 8.190 nan 0.000 0.452 204 M N -0.410 119.114 119.600 -0.127 0.000 2.106 204 M HA -0.245 4.234 4.480 -0.001 0.000 0.259 204 M C 2.358 178.498 176.300 -0.267 0.000 1.068 204 M CA 2.001 57.005 55.300 -0.493 0.000 1.100 204 M CB -0.514 31.806 32.600 -0.467 0.000 1.351 204 M HN 0.178 nan 8.290 nan 0.000 0.404 205 R N -0.330 120.086 120.500 -0.141 0.000 2.237 205 R HA -0.076 4.264 4.340 -0.001 0.000 0.219 205 R C 2.162 178.443 176.300 -0.032 0.000 1.080 205 R CA 1.602 57.652 56.100 -0.084 0.000 0.995 205 R CB -0.611 29.647 30.300 -0.070 0.000 0.875 205 R HN 0.551 nan 8.270 nan 0.000 0.462 206 T N -1.588 112.968 114.554 0.003 0.000 3.072 206 T HA 0.027 4.377 4.350 -0.001 0.000 0.266 206 T C 1.141 175.884 174.700 0.072 0.000 1.127 206 T CA 0.403 62.529 62.100 0.043 0.000 1.107 206 T CB -0.154 68.756 68.868 0.071 0.000 0.910 206 T HN 0.301 nan 8.240 nan 0.000 0.513 207 L N 0.003 121.276 121.223 0.084 0.000 4.429 207 L HA -0.142 4.197 4.340 -0.001 0.000 0.422 207 L C -0.377 176.636 176.870 0.239 0.000 1.149 207 L CA 0.656 55.579 54.840 0.140 0.000 0.972 207 L CB -2.849 39.256 42.059 0.076 0.000 2.059 207 L HN 0.363 nan 8.230 nan 0.000 0.870 208 T N 0.429 115.146 114.554 0.272 0.000 2.842 208 T HA 0.495 4.844 4.350 -0.001 0.000 0.308 208 T C -2.241 172.545 174.700 0.144 0.000 1.041 208 T CA -1.167 61.038 62.100 0.175 0.000 0.964 208 T CB 1.719 70.649 68.868 0.103 0.000 0.972 208 T HN -0.125 nan 8.240 nan 0.000 0.460 209 P HA 0.153 nan 4.420 nan 0.000 0.271 209 P C 0.872 178.058 177.300 -0.190 0.000 1.218 209 P CA -0.339 62.481 63.100 -0.466 0.000 0.780 209 P CB 0.686 32.115 31.700 -0.452 0.000 0.901 210 S N 0.912 116.525 115.700 -0.145 0.000 2.414 210 S HA -0.025 4.444 4.470 -0.001 0.000 0.227 210 S C 0.507 174.921 174.600 -0.309 0.000 1.022 210 S CA 0.744 58.912 58.200 -0.054 0.000 0.958 210 S CB -0.580 62.728 63.200 0.180 0.000 0.797 210 S HN 0.529 nan 8.310 nan 0.000 0.493 211 H N -0.584 118.383 119.070 -0.171 0.000 3.012 211 H HA 0.559 5.115 4.556 -0.001 0.000 0.367 211 H C -1.476 173.758 175.328 -0.156 0.000 1.211 211 H CA -0.909 55.046 56.048 -0.154 0.000 1.139 211 H CB 1.728 31.389 29.762 -0.168 0.000 1.838 211 H HN 0.138 nan 8.280 nan 0.000 0.550 212 I N 2.752 123.317 120.570 -0.008 0.000 2.497 212 I HA 0.226 4.396 4.170 -0.001 0.000 0.284 212 I C -0.237 175.858 176.117 -0.036 0.000 1.060 212 I CA -0.945 60.340 61.300 -0.024 0.000 1.071 212 I CB 1.929 39.895 38.000 -0.057 0.000 1.216 212 I HN 0.228 nan 8.210 nan 0.000 0.442 213 V N 2.133 122.079 119.914 0.053 0.000 2.769 213 V HA 0.623 4.742 4.120 -0.001 0.000 0.312 213 V C -0.824 175.429 176.094 0.265 0.000 1.061 213 V CA -0.671 61.656 62.300 0.044 0.000 0.931 213 V CB 2.165 34.009 31.823 0.035 0.000 1.010 213 V HN 0.336 nan 8.190 nan 0.000 0.433 214 F N 2.815 122.783 119.950 0.030 0.000 2.404 214 F HA 0.546 5.073 4.527 -0.001 0.000 0.345 214 F C 1.046 176.879 175.800 0.056 0.000 1.110 214 F CA -0.785 57.242 58.000 0.044 0.000 1.130 214 F CB 0.228 39.226 39.000 -0.002 0.000 1.129 214 F HN 0.839 nan 8.300 nan 0.000 0.500 215 N N 1.542 120.421 118.700 0.298 0.000 2.735 215 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 215 N C 0.897 176.426 175.510 0.031 0.000 1.083 215 N CA 1.307 54.441 53.050 0.140 0.000 0.703 215 N CB -1.259 37.285 38.487 0.095 0.000 1.005 215 N HN 1.086 nan 8.380 nan 0.000 0.550 216 G N -1.685 107.104 108.800 -0.019 0.000 2.194 216 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.236 216 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.236 216 G C -0.006 174.835 174.900 -0.097 0.000 0.987 216 G CA 0.578 45.596 45.100 -0.136 0.000 0.635 216 G HN 0.741 nan 8.290 nan 0.000 0.520 217 K N -0.402 119.970 120.400 -0.046 0.000 2.610 217 K HA 0.504 4.823 4.320 -0.001 0.000 0.278 217 K C -0.191 176.377 176.600 -0.054 0.000 0.964 217 K CA -0.615 55.631 56.287 -0.068 0.000 0.859 217 K CB 1.481 33.940 32.500 -0.068 0.000 1.434 217 K HN 0.296 nan 8.250 nan 0.000 0.410 218 V N 2.634 122.509 119.914 -0.064 0.000 2.617 218 V HA 0.158 4.277 4.120 -0.001 0.000 0.304 218 V C 1.433 177.479 176.094 -0.079 0.000 1.040 218 V CA 1.847 64.102 62.300 -0.074 0.000 1.149 218 V CB 0.392 32.190 31.823 -0.041 0.000 0.914 218 V HN 1.075 nan 8.190 nan 0.000 0.487 219 G N 3.844 112.573 108.800 -0.118 0.000 2.162 219 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 219 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 219 G C 1.010 175.864 174.900 -0.075 0.000 0.976 219 G CA 0.560 45.590 45.100 -0.117 0.000 0.655 219 G HN 1.411 nan 8.290 nan 0.000 0.533 220 A N -0.385 122.411 122.820 -0.041 0.000 1.917 220 A HA 0.186 4.505 4.320 -0.001 0.000 0.219 220 A C 1.835 179.417 177.584 -0.004 0.000 1.182 220 A CA 1.678 53.709 52.037 -0.009 0.000 0.633 220 A CB -0.190 18.823 19.000 0.022 0.000 0.819 220 A HN 0.999 nan 8.150 nan 0.000 0.448 221 L N 1.055 122.280 121.223 0.003 0.000 3.064 221 L HA 0.233 4.573 4.340 -0.001 0.000 0.233 221 L C 0.276 177.119 176.870 -0.045 0.000 1.333 221 L CA -0.053 54.789 54.840 0.003 0.000 1.140 221 L CB -0.374 41.725 42.059 0.067 0.000 1.519 221 L HN 0.479 nan 8.230 nan 0.000 0.493 222 T N -4.235 110.281 114.554 -0.062 0.000 2.865 222 T HA 0.802 5.151 4.350 -0.001 0.000 0.294 222 T C 0.522 175.243 174.700 0.034 0.000 1.119 222 T CA 0.028 62.097 62.100 -0.053 0.000 1.007 222 T CB 2.590 71.318 68.868 -0.232 0.000 1.225 222 T HN 0.350 nan 8.240 nan 0.000 0.515 223 G N 1.297 110.159 108.800 0.105 0.000 2.561 223 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.289 223 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.289 223 G C 1.269 176.203 174.900 0.056 0.000 1.169 223 G CA 1.102 46.248 45.100 0.076 0.000 0.980 223 G HN 1.910 nan 8.290 nan 0.000 0.550 224 A N -0.095 122.748 122.820 0.038 0.000 2.070 224 A HA 0.037 4.357 4.320 -0.001 0.000 0.220 224 A C 1.844 179.446 177.584 0.029 0.000 1.159 224 A CA 2.117 54.173 52.037 0.032 0.000 0.656 224 A CB -0.373 18.642 19.000 0.026 0.000 0.800 224 A HN 0.652 nan 8.150 nan 0.000 0.453 225 N N -0.048 118.667 118.700 0.024 0.000 2.235 225 N HA 0.262 5.001 4.740 -0.001 0.000 0.209 225 N C 0.387 175.898 175.510 0.001 0.000 1.122 225 N CA 0.409 53.467 53.050 0.012 0.000 0.845 225 N CB 0.280 38.771 38.487 0.006 0.000 1.004 225 N HN 0.443 nan 8.380 nan 0.000 0.499 226 A N 1.220 124.054 122.820 0.023 0.000 2.520 226 A HA 0.200 4.519 4.320 -0.001 0.000 0.235 226 A C 0.730 178.281 177.584 -0.055 0.000 1.065 226 A CA -0.084 51.969 52.037 0.027 0.000 0.764 226 A CB 0.237 19.292 19.000 0.093 0.000 1.002 226 A HN 0.240 nan 8.150 nan 0.000 0.502 227 L N 1.159 122.292 121.223 -0.151 0.000 2.473 227 L HA 0.375 4.714 4.340 -0.001 0.000 0.268 227 L C 1.022 177.803 176.870 -0.148 0.000 1.215 227 L CA 0.119 54.732 54.840 -0.379 0.000 0.823 227 L CB 0.293 41.929 42.059 -0.705 0.000 1.099 227 L HN 0.921 nan 8.230 nan 0.000 0.483 228 T N -0.972 113.560 114.554 -0.037 0.000 2.906 228 T HA 0.886 5.236 4.350 -0.001 0.000 0.295 228 T C -0.596 174.155 174.700 0.085 0.000 1.075 228 T CA -0.527 61.594 62.100 0.035 0.000 1.005 228 T CB 2.393 71.300 68.868 0.065 0.000 1.136 228 T HN 0.887 nan 8.240 nan 0.000 0.498 229 A N 1.010 123.790 122.820 -0.066 0.000 2.536 229 A HA 0.870 5.190 4.320 -0.001 0.000 0.293 229 A C -1.206 176.310 177.584 -0.114 0.000 1.119 229 A CA -1.046 50.934 52.037 -0.094 0.000 0.654 229 A CB 1.076 19.921 19.000 -0.259 0.000 1.291 229 A HN 0.891 nan 8.150 nan 0.000 0.439 230 K N -0.554 119.816 120.400 -0.050 0.000 2.385 230 K HA 0.666 4.986 4.320 -0.001 0.000 0.248 230 K C -0.597 176.034 176.600 0.051 0.000 0.955 230 K CA -0.670 55.616 56.287 -0.001 0.000 0.816 230 K CB 1.851 34.370 32.500 0.032 0.000 1.250 230 K HN 0.977 nan 8.250 nan 0.000 0.434 231 V N 1.874 121.835 119.914 0.078 0.000 2.644 231 V HA 0.276 4.395 4.120 -0.001 0.000 0.305 231 V C 1.690 177.835 176.094 0.086 0.000 1.053 231 V CA 2.154 64.525 62.300 0.117 0.000 1.186 231 V CB 0.090 31.973 31.823 0.101 0.000 0.895 231 V HN 1.235 nan 8.190 nan 0.000 0.490 232 G N 3.596 112.445 108.800 0.081 0.000 2.234 232 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.235 232 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.235 232 G C 0.224 175.160 174.900 0.059 0.000 0.997 232 G CA 0.251 45.379 45.100 0.047 0.000 0.623 232 G HN 0.744 nan 8.290 nan 0.000 0.514 233 E N 1.204 121.468 120.200 0.108 0.000 2.331 233 E HA 0.543 4.892 4.350 -0.001 0.000 0.272 233 E C -0.379 176.304 176.600 0.139 0.000 1.036 233 E CA -0.071 56.404 56.400 0.124 0.000 0.864 233 E CB 0.565 30.352 29.700 0.144 0.000 1.035 233 E HN 0.110 nan 8.360 nan 0.000 0.408 234 T N 3.533 118.150 114.554 0.106 0.000 2.749 234 T HA 0.342 4.692 4.350 -0.001 0.000 0.287 234 T C -0.555 174.229 174.700 0.140 0.000 0.970 234 T CA -0.704 61.448 62.100 0.086 0.000 0.980 234 T CB 0.866 69.790 68.868 0.094 0.000 0.924 234 T HN 0.375 nan 8.240 nan 0.000 0.456 235 V N 2.639 122.639 119.914 0.143 0.000 2.581 235 V HA 0.803 4.922 4.120 -0.001 0.000 0.303 235 V C -0.639 175.487 176.094 0.054 0.000 1.041 235 V CA -1.223 61.160 62.300 0.138 0.000 0.907 235 V CB 1.543 33.543 31.823 0.295 0.000 0.994 235 V HN 0.680 nan 8.190 nan 0.000 0.442 236 L N 5.516 126.673 121.223 -0.109 0.000 2.272 236 L HA 0.605 4.945 4.340 -0.001 0.000 0.289 236 L C -0.622 176.186 176.870 -0.104 0.000 1.032 236 L CA -0.142 54.559 54.840 -0.231 0.000 0.810 236 L CB 0.946 42.529 42.059 -0.793 0.000 1.205 236 L HN 0.752 nan 8.230 nan 0.000 0.422 237 L N 7.090 128.312 121.223 -0.003 0.000 2.277 237 L HA 0.467 4.807 4.340 -0.001 0.000 0.284 237 L C -0.451 176.476 176.870 0.095 0.000 1.028 237 L CA -0.357 54.498 54.840 0.025 0.000 0.835 237 L CB 1.024 43.064 42.059 -0.032 0.000 1.215 237 L HN 0.555 nan 8.230 nan 0.000 0.425 238 I N 2.497 123.095 120.570 0.048 0.000 2.342 238 I HA 0.221 4.390 4.170 -0.001 0.000 0.291 238 I C -0.253 175.921 176.117 0.094 0.000 1.010 238 I CA -0.197 61.142 61.300 0.064 0.000 1.308 238 I CB 0.875 38.871 38.000 -0.006 0.000 1.400 238 I HN 0.544 nan 8.210 nan 0.000 0.488 239 H N 4.416 123.517 119.070 0.052 0.000 2.744 239 H HA 0.465 5.021 4.556 -0.001 0.000 0.339 239 H C -0.772 174.523 175.328 -0.055 0.000 1.004 239 H CA -0.493 55.563 56.048 0.012 0.000 1.257 239 H CB 1.260 31.091 29.762 0.116 0.000 1.552 239 H HN 0.647 nan 8.280 nan 0.000 0.522 240 S N 4.578 120.238 115.700 -0.067 0.000 2.503 240 S HA 0.437 4.907 4.470 -0.001 0.000 0.301 240 S C -0.755 173.751 174.600 -0.157 0.000 1.087 240 S CA -0.986 57.150 58.200 -0.107 0.000 1.042 240 S CB 2.276 65.359 63.200 -0.194 0.000 1.043 240 S HN 0.625 nan 8.310 nan 0.000 0.489 241 Q N 0.978 120.688 119.800 -0.150 0.000 2.483 241 Q HA 0.476 4.815 4.340 -0.001 0.000 0.245 241 Q C 0.017 175.904 176.000 -0.188 0.000 0.902 241 Q CA -0.400 55.280 55.803 -0.204 0.000 0.767 241 Q CB 1.556 30.223 28.738 -0.119 0.000 1.341 241 Q HN 0.962 nan 8.270 nan 0.000 0.453 242 A N 3.068 125.742 122.820 -0.243 0.000 2.167 242 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 242 A C 1.194 178.688 177.584 -0.150 0.000 1.151 242 A CA 1.418 53.340 52.037 -0.190 0.000 0.735 242 A CB 0.157 19.024 19.000 -0.222 0.000 0.802 242 A HN 0.608 nan 8.150 nan 0.000 0.467 243 N N -1.683 116.952 118.700 -0.109 0.000 2.218 243 N HA 0.141 4.880 4.740 -0.001 0.000 0.224 243 N C 0.143 175.644 175.510 -0.015 0.000 1.248 243 N CA 0.046 53.066 53.050 -0.049 0.000 0.875 243 N CB 0.556 39.047 38.487 0.006 0.000 1.165 243 N HN 0.333 nan 8.380 nan 0.000 0.485 244 R N 0.228 120.709 120.500 -0.032 0.000 2.604 244 R HA 0.243 4.583 4.340 -0.001 0.000 0.270 244 R C -1.552 174.704 176.300 -0.073 0.000 1.052 244 R CA -0.613 55.480 56.100 -0.011 0.000 0.902 244 R CB 0.945 31.271 30.300 0.042 0.000 1.233 244 R HN 0.008 nan 8.270 nan 0.000 0.455 245 D N 1.255 121.604 120.400 -0.084 0.000 2.400 245 D HA 0.135 4.774 4.640 -0.001 0.000 0.238 245 D C -0.142 176.043 176.300 -0.193 0.000 1.157 245 D CA 0.747 54.603 54.000 -0.239 0.000 0.889 245 D CB 1.546 42.266 40.800 -0.134 0.000 1.199 245 D HN 0.439 nan 8.370 nan 0.000 0.436 246 T N -0.485 113.870 114.554 -0.331 0.000 2.816 246 T HA 0.559 4.909 4.350 -0.001 0.000 0.299 246 T C -1.501 173.051 174.700 -0.247 0.000 1.230 246 T CA -0.995 60.983 62.100 -0.203 0.000 1.007 246 T CB 1.104 69.887 68.868 -0.142 0.000 1.289 246 T HN 0.505 nan 8.240 nan 0.000 0.508 247 R N 1.973 122.374 120.500 -0.164 0.000 2.629 247 R HA 0.419 4.758 4.340 -0.001 0.000 0.275 247 R C -3.219 172.862 176.300 -0.364 0.000 1.719 247 R CA -1.804 54.219 56.100 -0.129 0.000 1.472 247 R CB 0.827 31.172 30.300 0.075 0.000 1.237 247 R HN 0.311 nan 8.270 nan 0.000 0.589 248 P HA 0.086 nan 4.420 nan 0.000 0.271 248 P C -1.075 175.529 177.300 -1.160 0.000 1.218 248 P CA 0.049 62.541 63.100 -1.014 0.000 0.780 248 P CB 0.516 31.491 31.700 -1.208 0.000 0.901 249 H N 1.089 119.628 119.070 -0.885 0.000 3.029 249 H HA 0.550 5.106 4.556 -0.001 0.000 0.358 249 H C -1.968 173.256 175.328 -0.173 0.000 1.129 249 H CA -0.833 54.902 56.048 -0.522 0.000 1.230 249 H CB 0.769 30.443 29.762 -0.148 0.000 1.827 249 H HN 0.175 nan 8.280 nan 0.000 0.530 250 L N 6.254 127.196 121.223 -0.468 0.000 2.276 250 L HA 0.445 4.785 4.340 -0.001 0.000 0.286 250 L C -0.950 175.667 176.870 -0.421 0.000 1.024 250 L CA -0.303 54.442 54.840 -0.158 0.000 0.826 250 L CB 0.286 42.325 42.059 -0.033 0.000 1.211 250 L HN 0.637 nan 8.230 nan 0.000 0.422 251 I N 6.204 126.751 120.570 -0.039 0.000 2.517 251 I HA 0.239 4.409 4.170 -0.001 0.000 0.285 251 I C 1.441 177.625 176.117 0.112 0.000 1.106 251 I CA 0.706 62.074 61.300 0.113 0.000 1.402 251 I CB 0.284 38.435 38.000 0.252 0.000 1.399 251 I HN 0.919 nan 8.210 nan 0.000 0.535 252 G N 4.191 113.022 108.800 0.052 0.000 2.179 252 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.260 252 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.260 252 G C 0.334 175.324 174.900 0.149 0.000 0.977 252 G CA -0.019 45.121 45.100 0.065 0.000 0.641 252 G HN 1.006 nan 8.290 nan 0.000 0.533 253 G N -1.586 107.172 108.800 -0.069 0.000 3.262 253 G HA2 0.780 4.739 3.960 -0.001 0.000 0.229 253 G HA3 0.780 4.739 3.960 -0.001 0.000 0.229 253 G C -0.901 173.472 174.900 -0.878 0.000 1.280 253 G CA -0.283 44.574 45.100 -0.405 0.000 0.951 253 G HN 0.594 nan 8.290 nan 0.000 0.589 254 H N -2.548 116.138 119.070 -0.641 0.000 2.960 254 H HA 0.548 5.103 4.556 -0.001 0.000 0.323 254 H C 0.019 175.206 175.328 -0.236 0.000 1.326 254 H CA -0.125 55.791 56.048 -0.219 0.000 1.124 254 H CB 1.776 31.507 29.762 -0.052 0.000 1.853 254 H HN 0.784 nan 8.280 nan 0.000 0.536 255 G N 0.345 109.153 108.800 0.013 0.000 2.475 255 G HA2 0.118 4.077 3.960 -0.001 0.000 0.322 255 G HA3 0.118 4.077 3.960 -0.001 0.000 0.322 255 G C -0.141 174.625 174.900 -0.223 0.000 1.044 255 G CA -0.353 44.517 45.100 -0.383 0.000 1.047 255 G HN 0.585 nan 8.290 nan 0.000 0.436 256 D N 2.046 122.384 120.400 -0.102 0.000 2.097 256 D HA -0.054 4.585 4.640 -0.001 0.000 0.195 256 D C -0.007 175.893 176.300 -0.665 0.000 0.989 256 D CA 1.245 55.067 54.000 -0.297 0.000 0.827 256 D CB 0.224 40.917 40.800 -0.177 0.000 0.966 256 D HN 0.575 nan 8.370 nan 0.000 0.456 257 W N -0.445 120.722 121.300 -0.222 0.000 2.900 257 W HA 0.493 5.152 4.660 -0.001 0.000 0.336 257 W C -1.202 175.009 176.519 -0.514 0.000 1.064 257 W CA -0.751 56.354 57.345 -0.401 0.000 1.237 257 W CB 1.768 30.979 29.460 -0.415 0.000 1.391 257 W HN -0.463 nan 8.180 nan 0.000 0.468 258 V N 2.717 122.405 119.914 -0.376 0.000 2.638 258 V HA 0.389 4.509 4.120 -0.001 0.000 0.306 258 V C -0.912 174.983 176.094 -0.331 0.000 1.052 258 V CA -0.969 61.104 62.300 -0.379 0.000 0.885 258 V CB 1.914 33.398 31.823 -0.564 0.000 0.999 258 V HN 0.550 nan 8.190 nan 0.000 0.424 259 W N 4.137 125.436 121.300 -0.001 0.000 2.296 259 W HA 0.308 4.967 4.660 -0.000 0.000 0.333 259 W C 1.196 177.712 176.519 -0.005 0.000 0.931 259 W CA -0.368 56.995 57.345 0.030 0.000 1.538 259 W CB 1.017 30.523 29.460 0.076 0.000 1.417 259 W HN 0.974 nan 8.180 nan 0.000 0.380 260 E N -0.200 120.103 120.200 0.171 0.000 2.152 260 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 260 E C 1.634 178.324 176.600 0.150 0.000 0.983 260 E CA 1.772 58.292 56.400 0.200 0.000 0.818 260 E CB -0.181 29.677 29.700 0.264 0.000 0.758 260 E HN 0.181 nan 8.360 nan 0.000 0.467 261 T N -3.030 111.595 114.554 0.118 0.000 3.113 261 T HA 0.271 4.621 4.350 -0.001 0.000 0.256 261 T C 1.553 176.222 174.700 -0.052 0.000 1.131 261 T CA 0.276 62.404 62.100 0.047 0.000 1.074 261 T CB 0.221 69.121 68.868 0.052 0.000 0.944 261 T HN 0.471 nan 8.240 nan 0.000 0.516 262 G N 1.490 110.264 108.800 -0.043 0.000 2.137 262 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.237 262 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.237 262 G C -0.220 174.307 174.900 -0.620 0.000 1.002 262 G CA -0.188 44.744 45.100 -0.280 0.000 0.702 262 G HN 0.548 nan 8.290 nan 0.000 0.515 263 K N -0.033 120.138 120.400 -0.382 0.000 2.483 263 K HA 0.524 4.843 4.320 -0.001 0.000 0.256 263 K C 0.338 176.817 176.600 -0.201 0.000 0.961 263 K CA -1.154 54.879 56.287 -0.423 0.000 0.873 263 K CB 0.790 33.164 32.500 -0.210 0.000 1.107 263 K HN -0.016 nan 8.250 nan 0.000 0.432 264 F N 0.783 120.576 119.950 -0.263 0.000 2.604 264 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 264 F C 1.936 177.716 175.800 -0.033 0.000 1.131 264 F CA 0.318 58.092 58.000 -0.377 0.000 1.457 264 F CB -0.567 38.128 39.000 -0.509 0.000 1.095 264 F HN 0.618 nan 8.300 nan 0.000 0.574 265 A N -0.739 122.178 122.820 0.161 0.000 2.167 265 A HA -0.022 4.298 4.320 -0.001 0.000 0.214 265 A C 1.094 178.780 177.584 0.169 0.000 1.151 265 A CA 0.295 52.420 52.037 0.146 0.000 0.735 265 A CB -0.583 18.478 19.000 0.101 0.000 0.802 265 A HN 0.159 nan 8.150 nan 0.000 0.467 266 N N 1.180 120.014 118.700 0.222 0.000 2.509 266 N HA 0.315 5.055 4.740 -0.001 0.000 0.287 266 N C -2.955 172.720 175.510 0.274 0.000 1.121 266 N CA -1.412 51.764 53.050 0.211 0.000 0.977 266 N CB 0.623 39.226 38.487 0.193 0.000 1.167 266 N HN 0.116 nan 8.380 nan 0.000 0.476 267 P HA 0.159 nan 4.420 nan 0.000 0.268 267 P C -2.474 174.767 177.300 -0.098 0.000 1.205 267 P CA -0.787 62.337 63.100 0.039 0.000 0.771 267 P CB -0.053 31.649 31.700 0.004 0.000 0.858 268 P HA 0.195 nan 4.420 nan 0.000 0.276 268 P C -0.412 176.806 177.300 -0.137 0.000 1.252 268 P CA -0.214 62.475 63.100 -0.686 0.000 0.802 268 P CB 0.952 31.794 31.700 -1.431 0.000 1.035 269 Q N 0.382 120.111 119.800 -0.118 0.000 2.214 269 Q HA 0.362 4.702 4.340 -0.001 0.000 0.251 269 Q C 0.337 176.275 176.000 -0.103 0.000 0.936 269 Q CA -0.637 55.151 55.803 -0.025 0.000 0.894 269 Q CB 1.626 30.332 28.738 -0.053 0.000 1.252 269 Q HN 0.466 nan 8.270 nan 0.000 0.448 270 R N 0.363 120.703 120.500 -0.268 0.000 2.787 270 R HA 0.397 4.736 4.340 -0.001 0.000 0.271 270 R C -0.767 175.307 176.300 -0.377 0.000 0.993 270 R CA -0.626 55.091 56.100 -0.639 0.000 0.993 270 R CB 1.040 30.615 30.300 -1.209 0.000 1.155 270 R HN 0.534 nan 8.270 nan 0.000 0.486 271 D N 0.285 120.454 120.400 -0.385 0.000 3.041 271 D HA -0.140 4.499 4.640 -0.001 0.000 0.220 271 D C -0.266 176.008 176.300 -0.044 0.000 1.157 271 D CA 0.851 54.707 54.000 -0.240 0.000 0.876 271 D CB -0.988 39.662 40.800 -0.251 0.000 1.107 271 D HN 0.480 nan 8.370 nan 0.000 0.422 272 L N 1.049 122.263 121.223 -0.016 0.000 2.456 272 L HA 0.029 4.368 4.340 -0.001 0.000 0.272 272 L C 2.251 179.319 176.870 0.330 0.000 1.189 272 L CA 0.366 55.294 54.840 0.147 0.000 0.846 272 L CB 0.466 42.624 42.059 0.165 0.000 1.111 272 L HN 0.136 nan 8.230 nan 0.000 0.475 273 E N 0.721 121.109 120.200 0.314 0.000 2.075 273 E HA 0.016 4.365 4.350 -0.001 0.000 0.190 273 E C -0.157 176.673 176.600 0.384 0.000 0.969 273 E CA 0.523 57.110 56.400 0.312 0.000 0.815 273 E CB 0.286 30.111 29.700 0.207 0.000 0.776 273 E HN 0.607 nan 8.360 nan 0.000 0.457 274 T N 0.682 115.421 114.554 0.308 0.000 2.952 274 T HA 0.439 4.788 4.350 -0.001 0.000 0.305 274 T C -1.503 173.381 174.700 0.306 0.000 1.064 274 T CA -0.871 61.309 62.100 0.133 0.000 1.008 274 T CB 1.133 69.975 68.868 -0.043 0.000 1.078 274 T HN 0.389 nan 8.240 nan 0.000 0.459 275 W N 1.492 122.846 121.300 0.091 0.000 3.164 275 W HA 0.885 5.544 4.660 -0.001 0.000 0.325 275 W C -1.539 175.083 176.519 0.172 0.000 1.228 275 W CA -1.416 55.994 57.345 0.108 0.000 1.024 275 W CB 0.716 30.229 29.460 0.088 0.000 1.534 275 W HN 0.503 nan 8.180 nan 0.000 0.614 276 F N 2.543 122.615 119.950 0.204 0.000 2.562 276 F HA 0.512 5.039 4.527 -0.000 0.000 0.319 276 F C -1.147 174.703 175.800 0.083 0.000 1.154 276 F CA -1.809 56.227 58.000 0.060 0.000 0.931 276 F CB 0.961 39.993 39.000 0.053 0.000 1.198 276 F HN 0.144 nan 8.300 nan 0.000 0.444 277 I N 6.297 126.615 120.570 -0.419 0.000 2.328 277 I HA 0.353 4.522 4.170 -0.001 0.000 0.287 277 I C 0.180 175.917 176.117 -0.633 0.000 1.012 277 I CA -0.582 60.508 61.300 -0.350 0.000 1.195 277 I CB 1.068 38.942 38.000 -0.210 0.000 1.350 277 I HN 0.545 nan 8.210 nan 0.000 0.464 278 R N 3.310 123.547 120.500 -0.439 0.000 2.537 278 R HA 0.299 4.638 4.340 -0.001 0.000 0.280 278 R C 0.880 177.062 176.300 -0.196 0.000 1.058 278 R CA -0.134 55.767 56.100 -0.332 0.000 1.057 278 R CB 0.379 30.642 30.300 -0.062 0.000 0.973 278 R HN 0.810 nan 8.270 nan 0.000 0.438 279 G N 0.600 109.307 108.800 -0.154 0.000 2.305 279 G HA2 0.306 4.265 3.960 -0.001 0.000 0.243 279 G HA3 0.306 4.265 3.960 -0.001 0.000 0.243 279 G C 0.821 175.707 174.900 -0.023 0.000 1.288 279 G CA 0.215 45.265 45.100 -0.082 0.000 0.901 279 G HN 0.824 nan 8.290 nan 0.000 0.516 280 G N 0.174 108.970 108.800 -0.008 0.000 2.142 280 G HA2 0.123 4.082 3.960 -0.001 0.000 0.225 280 G HA3 0.123 4.082 3.960 -0.001 0.000 0.225 280 G C 0.355 175.354 174.900 0.166 0.000 1.015 280 G CA 0.777 45.945 45.100 0.113 0.000 0.716 280 G HN 2.204 nan 8.290 nan 0.000 0.508 281 S N -1.721 114.001 115.700 0.037 0.000 2.625 281 S HA 0.970 5.439 4.470 -0.001 0.000 0.271 281 S C -0.436 174.141 174.600 -0.038 0.000 1.161 281 S CA 0.226 58.444 58.200 0.031 0.000 0.820 281 S CB 2.046 65.249 63.200 0.006 0.000 1.137 281 S HN 2.005 nan 8.310 nan 0.000 0.470 282 A N 0.053 122.837 122.820 -0.060 0.000 2.365 282 A HA 0.973 5.292 4.320 -0.001 0.000 0.318 282 A C 0.184 177.728 177.584 -0.067 0.000 1.091 282 A CA -0.377 51.624 52.037 -0.060 0.000 0.763 282 A CB 1.222 20.173 19.000 -0.082 0.000 1.248 282 A HN 1.677 nan 8.150 nan 0.000 0.442 283 G N -0.698 108.118 108.800 0.027 0.000 2.816 283 G HA2 0.871 4.830 3.960 -0.001 0.000 0.288 283 G HA3 0.871 4.830 3.960 -0.001 0.000 0.288 283 G C -0.763 174.225 174.900 0.147 0.000 1.334 283 G CA -0.170 44.975 45.100 0.074 0.000 0.978 283 G HN 1.857 nan 8.290 nan 0.000 0.493 284 A N -1.361 121.587 122.820 0.213 0.000 2.520 284 A HA 0.920 5.240 4.320 -0.001 0.000 0.298 284 A C -0.580 177.166 177.584 0.270 0.000 1.051 284 A CA 0.036 52.224 52.037 0.251 0.000 0.690 284 A CB 1.570 20.732 19.000 0.270 0.000 1.281 284 A HN 2.179 nan 8.150 nan 0.000 0.402 285 A N 1.649 124.559 122.820 0.149 0.000 2.414 285 A HA 0.779 5.098 4.320 -0.001 0.000 0.306 285 A C -1.099 176.525 177.584 0.066 0.000 1.054 285 A CA -0.398 51.608 52.037 -0.052 0.000 0.724 285 A CB 0.959 19.706 19.000 -0.422 0.000 1.267 285 A HN 0.869 nan 8.150 nan 0.000 0.418 286 L N 1.786 123.068 121.223 0.098 0.000 2.325 286 L HA 0.608 4.947 4.340 -0.001 0.000 0.278 286 L C -1.007 175.927 176.870 0.107 0.000 1.023 286 L CA -0.674 54.246 54.840 0.133 0.000 0.811 286 L CB 1.626 43.835 42.059 0.250 0.000 1.249 286 L HN 0.780 nan 8.230 nan 0.000 0.431 287 Y N 0.968 121.207 120.300 -0.102 0.000 2.470 287 Y HA 0.394 4.944 4.550 -0.001 0.000 0.341 287 Y C -0.712 175.032 175.900 -0.261 0.000 1.021 287 Y CA -0.893 57.066 58.100 -0.234 0.000 1.025 287 Y CB 2.146 40.369 38.460 -0.395 0.000 1.266 287 Y HN 0.449 nan 8.280 nan 0.000 0.448 288 T N 7.137 121.180 114.554 -0.851 0.000 2.743 288 T HA 0.389 4.738 4.350 -0.001 0.000 0.292 288 T C -0.674 173.410 174.700 -1.028 0.000 0.972 288 T CA -0.241 61.472 62.100 -0.645 0.000 0.967 288 T CB -0.253 68.423 68.868 -0.320 0.000 0.926 288 T HN 0.343 nan 8.240 nan 0.000 0.459 289 F N 2.573 122.255 119.950 -0.446 0.000 2.484 289 F HA 0.244 4.771 4.527 -0.001 0.000 0.360 289 F C 1.696 177.406 175.800 -0.150 0.000 1.101 289 F CA 0.056 57.902 58.000 -0.256 0.000 1.251 289 F CB 0.811 39.771 39.000 -0.067 0.000 1.132 289 F HN 0.483 nan 8.300 nan 0.000 0.570 290 K N 1.198 121.666 120.400 0.113 0.000 2.440 290 K HA 0.171 4.491 4.320 -0.001 0.000 0.207 290 K C -0.200 176.443 176.600 0.071 0.000 1.112 290 K CA 0.012 56.330 56.287 0.052 0.000 1.036 290 K CB 0.820 33.310 32.500 -0.017 0.000 0.935 290 K HN 0.515 nan 8.250 nan 0.000 0.564 291 Q N 0.984 120.920 119.800 0.226 0.000 2.359 291 Q HA 0.366 4.705 4.340 -0.001 0.000 0.274 291 Q C -2.750 173.478 176.000 0.380 0.000 1.074 291 Q CA -2.018 53.881 55.803 0.160 0.000 0.810 291 Q CB 2.601 31.369 28.738 0.049 0.000 1.342 291 Q HN -0.041 nan 8.270 nan 0.000 0.427 292 P HA 0.566 nan 4.420 nan 0.000 0.276 292 P C -0.065 177.443 177.300 0.347 0.000 1.261 292 P CA 0.208 63.502 63.100 0.323 0.000 0.800 292 P CB 1.157 33.013 31.700 0.260 0.000 1.066 293 G N -1.493 107.453 108.800 0.245 0.000 2.343 293 G HA2 0.073 4.032 3.960 -0.001 0.000 0.465 293 G HA3 0.073 4.032 3.960 -0.001 0.000 0.465 293 G C -1.676 173.302 174.900 0.131 0.000 1.282 293 G CA -0.659 44.519 45.100 0.130 0.000 0.996 293 G HN 0.391 nan 8.290 nan 0.000 0.521 294 V N 1.414 121.344 119.914 0.027 0.000 2.333 294 V HA 0.515 4.635 4.120 -0.001 0.000 0.274 294 V C -0.359 175.743 176.094 0.013 0.000 1.028 294 V CA -0.590 61.731 62.300 0.034 0.000 0.851 294 V CB 0.248 32.020 31.823 -0.085 0.000 1.000 294 V HN 0.550 nan 8.190 nan 0.000 0.456 295 Y N 2.554 122.897 120.300 0.073 0.000 2.316 295 Y HA 0.655 5.204 4.550 -0.001 0.000 0.324 295 Y C 0.673 176.672 175.900 0.165 0.000 1.267 295 Y CA -0.460 57.727 58.100 0.146 0.000 1.311 295 Y CB 1.129 39.737 38.460 0.245 0.000 1.267 295 Y HN 0.663 nan 8.280 nan 0.000 0.516 296 A N 2.032 125.056 122.820 0.341 0.000 2.324 296 A HA 0.566 4.886 4.320 -0.001 0.000 0.330 296 A C -2.001 175.812 177.584 0.380 0.000 1.165 296 A CA -0.555 51.701 52.037 0.366 0.000 0.813 296 A CB 0.373 19.536 19.000 0.272 0.000 1.197 296 A HN 0.674 nan 8.150 nan 0.000 0.484 297 Y N 3.360 123.801 120.300 0.235 0.000 2.328 297 Y HA 0.587 5.136 4.550 -0.001 0.000 0.333 297 Y C -1.073 174.997 175.900 0.283 0.000 0.958 297 Y CA -1.267 56.962 58.100 0.215 0.000 1.167 297 Y CB 1.232 39.820 38.460 0.214 0.000 1.151 297 Y HN 0.806 nan 8.280 nan 0.000 0.470 298 L N 2.979 124.056 121.223 -0.242 0.000 2.568 298 L HA 0.574 4.913 4.340 -0.001 0.000 0.257 298 L C -1.311 175.435 176.870 -0.206 0.000 1.024 298 L CA -1.294 53.444 54.840 -0.170 0.000 0.854 298 L CB 1.199 43.103 42.059 -0.259 0.000 1.460 298 L HN 0.565 nan 8.230 nan 0.000 0.409 299 N N 0.495 119.117 118.700 -0.130 0.000 2.420 299 N HA 0.059 4.798 4.740 -0.001 0.000 0.262 299 N C 0.087 175.525 175.510 -0.120 0.000 1.144 299 N CA 0.230 53.208 53.050 -0.121 0.000 0.952 299 N CB 0.192 38.641 38.487 -0.063 0.000 1.081 299 N HN 0.801 nan 8.380 nan 0.000 0.480 300 H N 3.142 122.119 119.070 -0.154 0.000 2.592 300 H HA 0.058 4.613 4.556 -0.001 0.000 0.291 300 H C -0.307 174.971 175.328 -0.084 0.000 1.052 300 H CA -0.015 55.951 56.048 -0.137 0.000 1.175 300 H CB -0.144 29.483 29.762 -0.226 0.000 1.378 300 H HN 0.524 nan 8.280 nan 0.000 0.576 301 N N 1.531 120.248 118.700 0.028 0.000 2.415 301 N HA -0.023 4.717 4.740 -0.001 0.000 0.250 301 N C 1.097 176.588 175.510 -0.032 0.000 1.127 301 N CA -0.127 52.934 53.050 0.018 0.000 0.945 301 N CB 0.380 38.876 38.487 0.015 0.000 1.196 301 N HN 0.364 nan 8.380 nan 0.000 0.499 302 L N 3.792 124.998 121.223 -0.028 0.000 2.275 302 L HA -0.087 4.252 4.340 -0.001 0.000 0.215 302 L C 1.920 178.846 176.870 0.093 0.000 1.119 302 L CA 0.707 55.559 54.840 0.020 0.000 0.790 302 L CB -0.100 41.961 42.059 0.003 0.000 0.919 302 L HN 0.573 nan 8.230 nan 0.000 0.443 303 I N -0.254 120.333 120.570 0.028 0.000 2.202 303 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 303 I C 2.395 178.504 176.117 -0.015 0.000 1.091 303 I CA 1.285 62.595 61.300 0.017 0.000 1.368 303 I CB -0.318 37.681 38.000 -0.001 0.000 1.058 303 I HN 0.243 nan 8.210 nan 0.000 0.410 304 E N 1.139 121.315 120.200 -0.041 0.000 2.118 304 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 304 E C 2.315 178.825 176.600 -0.150 0.000 0.992 304 E CA 1.394 57.745 56.400 -0.081 0.000 0.804 304 E CB -0.201 29.459 29.700 -0.066 0.000 0.741 304 E HN 0.549 nan 8.360 nan 0.000 0.458 305 A N 0.697 123.406 122.820 -0.186 0.000 1.832 305 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 305 A C 1.854 179.200 177.584 -0.396 0.000 1.204 305 A CA 1.139 52.947 52.037 -0.381 0.000 0.606 305 A CB -0.646 18.055 19.000 -0.499 0.000 0.849 305 A HN 0.162 nan 8.150 nan 0.000 0.445 306 F N -0.382 119.480 119.950 -0.147 0.000 2.387 306 F HA 0.069 4.596 4.527 -0.001 0.000 0.294 306 F C 2.536 178.276 175.800 -0.099 0.000 1.093 306 F CA 1.060 58.992 58.000 -0.114 0.000 1.420 306 F CB 0.112 39.055 39.000 -0.095 0.000 1.086 306 F HN 0.145 nan 8.300 nan 0.000 0.531 307 E N 0.054 120.296 120.200 0.071 0.000 2.102 307 E HA 0.066 4.416 4.350 -0.001 0.000 0.190 307 E C 2.169 178.737 176.600 -0.054 0.000 0.971 307 E CA 0.890 57.294 56.400 0.007 0.000 0.821 307 E CB -0.106 29.592 29.700 -0.004 0.000 0.777 307 E HN 0.367 nan 8.360 nan 0.000 0.460 308 L N -1.230 119.941 121.223 -0.087 0.000 2.590 308 L HA 0.280 4.620 4.340 -0.001 0.000 0.227 308 L C 1.347 178.147 176.870 -0.116 0.000 1.099 308 L CA 0.585 55.354 54.840 -0.118 0.000 0.872 308 L CB 0.490 42.480 42.059 -0.115 0.000 1.088 308 L HN 0.247 nan 8.230 nan 0.000 0.479 309 G N 0.048 108.745 108.800 -0.171 0.000 2.227 309 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.168 309 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.168 309 G C 0.395 175.042 174.900 -0.422 0.000 1.006 309 G CA -0.155 44.812 45.100 -0.222 0.000 0.684 309 G HN 0.277 nan 8.290 nan 0.000 0.489 310 A N 0.283 122.801 122.820 -0.504 0.000 3.126 310 A HA 0.901 5.221 4.320 -0.001 0.000 0.268 310 A C 0.613 177.442 177.584 -1.258 0.000 1.605 310 A CA 1.115 52.606 52.037 -0.910 0.000 1.305 310 A CB -0.650 18.084 19.000 -0.442 0.000 1.160 310 A HN 2.087 nan 8.150 nan 0.000 0.609 311 A N 0.179 122.217 122.820 -1.303 0.000 2.566 311 A HA 0.814 5.133 4.320 -0.001 0.000 0.297 311 A C -0.110 177.223 177.584 -0.418 0.000 1.059 311 A CA 0.085 51.669 52.037 -0.754 0.000 0.691 311 A CB 0.914 19.528 19.000 -0.644 0.000 1.282 311 A HN 1.538 nan 8.150 nan 0.000 0.401 312 G N -0.210 108.605 108.800 0.026 0.000 2.798 312 G HA2 0.699 4.659 3.960 -0.001 0.000 0.286 312 G HA3 0.699 4.659 3.960 -0.001 0.000 0.286 312 G C -1.281 173.713 174.900 0.156 0.000 1.389 312 G CA -0.555 44.582 45.100 0.061 0.000 0.894 312 G HN 0.847 nan 8.290 nan 0.000 0.488 313 H N -1.284 117.866 119.070 0.134 0.000 2.622 313 H HA 0.581 5.136 4.556 -0.001 0.000 0.363 313 H C -0.665 174.720 175.328 0.094 0.000 1.151 313 H CA -0.742 55.381 56.048 0.125 0.000 1.184 313 H CB 2.678 32.489 29.762 0.082 0.000 1.643 313 H HN 0.189 nan 8.280 nan 0.000 0.531 314 I N 2.313 123.040 120.570 0.263 0.000 2.439 314 I HA 0.204 4.374 4.170 -0.001 0.000 0.285 314 I C -0.572 175.611 176.117 0.110 0.000 1.021 314 I CA -0.650 60.714 61.300 0.106 0.000 1.091 314 I CB 1.832 39.868 38.000 0.061 0.000 1.242 314 I HN 0.337 nan 8.210 nan 0.000 0.439 315 K N 6.320 126.744 120.400 0.040 0.000 2.253 315 K HA 0.593 4.913 4.320 -0.001 0.000 0.277 315 K C -1.330 175.256 176.600 -0.024 0.000 1.053 315 K CA -0.388 55.925 56.287 0.043 0.000 0.892 315 K CB 1.225 33.749 32.500 0.040 0.000 1.102 315 K HN 0.444 nan 8.250 nan 0.000 0.469 316 V N 2.963 122.880 119.914 0.004 0.000 2.409 316 V HA 0.196 4.316 4.120 -0.001 0.000 0.291 316 V C -0.420 175.694 176.094 0.035 0.000 1.020 316 V CA -0.915 61.338 62.300 -0.079 0.000 0.848 316 V CB 1.613 33.329 31.823 -0.177 0.000 0.990 316 V HN 0.723 nan 8.190 nan 0.000 0.430 317 E N 2.055 122.265 120.200 0.017 0.000 2.283 317 E HA 0.831 5.181 4.350 -0.001 0.000 0.271 317 E C 0.503 177.146 176.600 0.072 0.000 1.031 317 E CA 0.232 56.664 56.400 0.052 0.000 0.868 317 E CB 1.812 31.535 29.700 0.039 0.000 1.094 317 E HN 1.480 nan 8.360 nan 0.000 0.401 318 G N 0.140 108.994 108.800 0.091 0.000 2.340 318 G HA2 0.118 4.077 3.960 -0.001 0.000 0.282 318 G HA3 0.118 4.077 3.960 -0.001 0.000 0.282 318 G C -1.069 173.906 174.900 0.124 0.000 1.312 318 G CA -0.724 44.433 45.100 0.095 0.000 0.942 318 G HN 0.509 nan 8.290 nan 0.000 0.495 319 K N 0.191 120.660 120.400 0.116 0.000 2.201 319 K HA 0.409 4.729 4.320 -0.001 0.000 0.278 319 K C 0.024 176.727 176.600 0.171 0.000 1.027 319 K CA -0.578 55.790 56.287 0.136 0.000 0.909 319 K CB 1.436 33.989 32.500 0.089 0.000 1.062 319 K HN 0.604 nan 8.250 nan 0.000 0.465 320 W N 3.684 125.017 121.300 0.055 0.000 2.210 320 W HA 0.114 4.773 4.660 -0.002 0.000 0.330 320 W C -0.151 176.401 176.519 0.055 0.000 1.334 320 W CA 0.143 57.523 57.345 0.059 0.000 1.227 320 W CB 0.479 29.965 29.460 0.045 0.000 1.178 320 W HN 0.557 nan 8.180 nan 0.000 0.560 321 N N 4.520 122.750 118.700 -0.783 0.000 2.558 321 N HA 0.037 4.776 4.740 -0.001 0.000 0.242 321 N C 0.208 175.410 175.510 -0.514 0.000 0.979 321 N CA -0.146 52.615 53.050 -0.481 0.000 0.931 321 N CB 0.654 38.923 38.487 -0.363 0.000 1.122 321 N HN 0.318 nan 8.380 nan 0.000 0.508 322 D N 1.485 121.824 120.400 -0.102 0.000 2.312 322 D HA -0.077 4.562 4.640 -0.001 0.000 0.211 322 D C 0.588 176.907 176.300 0.031 0.000 0.964 322 D CA 0.734 54.797 54.000 0.105 0.000 0.877 322 D CB 0.464 41.385 40.800 0.201 0.000 0.924 322 D HN 0.569 nan 8.370 nan 0.000 0.515 323 D N 0.019 120.401 120.400 -0.029 0.000 2.117 323 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 323 D C 2.302 178.581 176.300 -0.034 0.000 0.982 323 D CA 0.380 54.368 54.000 -0.019 0.000 0.828 323 D CB 0.014 40.798 40.800 -0.026 0.000 0.967 323 D HN 0.266 nan 8.370 nan 0.000 0.464 324 L N -0.811 120.355 121.223 -0.094 0.000 2.109 324 L HA 0.055 4.394 4.340 -0.001 0.000 0.207 324 L C 1.203 178.054 176.870 -0.032 0.000 1.086 324 L CA 0.593 55.383 54.840 -0.083 0.000 0.760 324 L CB 0.118 42.088 42.059 -0.148 0.000 0.910 324 L HN 0.019 nan 8.230 nan 0.000 0.437 325 M N -0.585 119.002 119.600 -0.021 0.000 2.325 325 M HA 0.308 4.787 4.480 -0.001 0.000 0.285 325 M C -1.731 174.781 176.300 0.352 0.000 1.119 325 M CA -0.534 54.862 55.300 0.160 0.000 0.959 325 M CB 2.068 34.810 32.600 0.237 0.000 1.737 325 M HN -0.216 nan 8.290 nan 0.000 0.486 326 K N 2.976 123.543 120.400 0.279 0.000 2.501 326 K HA 0.337 4.656 4.320 -0.001 0.000 0.252 326 K C -1.547 175.149 176.600 0.161 0.000 0.934 326 K CA -0.548 55.900 56.287 0.268 0.000 0.797 326 K CB 2.522 35.132 32.500 0.184 0.000 1.270 326 K HN 0.822 nan 8.250 nan 0.000 0.431 327 Q N 5.699 125.562 119.800 0.105 0.000 2.307 327 Q HA 0.101 4.440 4.340 -0.001 0.000 0.261 327 Q C 0.594 176.617 176.000 0.038 0.000 1.051 327 Q CA -0.333 55.496 55.803 0.043 0.000 0.911 327 Q CB 0.590 29.319 28.738 -0.014 0.000 1.227 327 Q HN 0.642 nan 8.270 nan 0.000 0.418 328 I N 2.496 123.089 120.570 0.040 0.000 2.333 328 I HA -0.049 4.121 4.170 -0.001 0.000 0.246 328 I C 0.418 176.546 176.117 0.019 0.000 1.106 328 I CA 1.336 62.656 61.300 0.033 0.000 1.411 328 I CB -0.322 37.699 38.000 0.034 0.000 1.082 328 I HN 0.519 nan 8.210 nan 0.000 0.420 329 K N 1.126 121.534 120.400 0.013 0.000 2.541 329 K HA 0.546 4.866 4.320 -0.001 0.000 0.250 329 K C -0.680 175.919 176.600 -0.002 0.000 0.950 329 K CA -0.390 55.900 56.287 0.005 0.000 0.805 329 K CB 2.716 35.219 32.500 0.005 0.000 1.166 329 K HN -0.031 nan 8.250 nan 0.000 0.430 330 A N 3.867 126.681 122.820 -0.010 0.000 2.406 330 A HA 0.388 4.707 4.320 -0.001 0.000 0.243 330 A C -2.007 175.569 177.584 -0.014 0.000 1.082 330 A CA -0.804 51.222 52.037 -0.018 0.000 0.786 330 A CB -0.636 18.349 19.000 -0.025 0.000 1.029 330 A HN 0.381 nan 8.150 nan 0.000 0.495 331 P HA 0.349 nan 4.420 nan 0.000 0.261 331 P C -0.350 176.942 177.300 -0.013 0.000 1.183 331 P CA 1.039 64.131 63.100 -0.014 0.000 0.761 331 P CB 0.529 32.218 31.700 -0.018 0.000 0.785 332 A N 4.228 127.042 122.820 -0.010 0.000 2.599 332 A HA 0.676 4.995 4.320 -0.001 0.000 0.290 332 A C -2.768 174.812 177.584 -0.007 0.000 1.101 332 A CA -1.196 50.836 52.037 -0.009 0.000 0.674 332 A CB -0.284 18.712 19.000 -0.007 0.000 1.277 332 A HN 0.338 nan 8.150 nan 0.000 0.419 333 P HA 0.337 nan 4.420 nan 0.000 0.266 333 P C -0.465 176.832 177.300 -0.005 0.000 1.195 333 P CA 0.064 63.160 63.100 -0.006 0.000 0.768 333 P CB 0.110 31.806 31.700 -0.006 0.000 0.838 334 I N 4.410 124.977 120.570 -0.004 0.000 2.741 334 I HA -0.027 4.142 4.170 -0.001 0.000 0.288 334 I C -1.519 174.596 176.117 -0.003 0.000 1.192 334 I CA -1.188 60.110 61.300 -0.003 0.000 1.426 334 I CB -0.367 37.630 38.000 -0.004 0.000 1.367 334 I HN 0.286 nan 8.210 nan 0.000 0.563 335 P HA 0.085 nan 4.420 nan 0.000 0.266 335 P C -0.073 177.226 177.300 -0.001 0.000 1.195 335 P CA -0.133 62.966 63.100 -0.001 0.000 0.768 335 P CB 0.442 32.142 31.700 -0.000 0.000 0.838 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.339 4.340 -0.001 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 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535