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 1dvg_1_A DATA FIRST_RESID 10 DATA SEQUENCE SQDLSEALKE ATKEVHIRAE NSEFXRNFQK GQVSREGFKL VTASLYHIYT DATA SEQUENCE ALEEEIERNK QNPVYAPLYF PEELHRRAAL EQDLAFWYGP HWQEAIPYTP DATA SEQUENCE ATQHYVKRLH EVGGTHPELL VAHAYTRYLG DLSGGQVLKK IAQKALALPS DATA SEQUENCE SGEGLASFTF PSIDNPTKFK QLYRARXNTL ELTPEVKHRV TEEAKTAFLL DATA SEQUENCE NIELFEELQA LLTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 0.000 0.000 1.055 10 S CA 0.000 58.200 58.200 0.001 0.000 1.107 10 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 11 Q N 0.775 120.574 119.800 -0.002 0.000 1.984 11 Q HA 0.137 4.477 4.340 -0.000 0.000 0.196 11 Q C -0.526 175.471 176.000 -0.006 0.000 0.975 11 Q CA 0.846 56.648 55.803 -0.003 0.000 0.827 11 Q CB -0.549 28.188 28.738 -0.003 0.000 0.894 11 Q HN 0.563 nan 8.270 nan 0.000 0.438 12 D N 1.488 121.883 120.400 -0.008 0.000 2.425 12 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 12 D C 1.039 177.327 176.300 -0.020 0.000 1.147 12 D CA -0.065 53.928 54.000 -0.013 0.000 0.879 12 D CB 1.623 42.416 40.800 -0.011 0.000 1.179 12 D HN 0.136 nan 8.370 nan 0.000 0.456 13 L N 4.168 125.374 121.223 -0.028 0.000 2.021 13 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 13 L C 2.335 179.161 176.870 -0.073 0.000 1.074 13 L CA 2.315 57.127 54.840 -0.046 0.000 0.760 13 L CB -1.026 41.004 42.059 -0.048 0.000 0.889 13 L HN 0.521 nan 8.230 nan 0.000 0.433 14 S N -1.419 114.249 115.700 -0.053 0.000 2.383 14 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 14 S C 1.747 176.329 174.600 -0.029 0.000 1.030 14 S CA 1.235 59.408 58.200 -0.045 0.000 1.002 14 S CB -0.686 62.522 63.200 0.014 0.000 0.829 14 S HN 0.635 nan 8.310 nan 0.000 0.467 15 E N 1.988 122.178 120.200 -0.016 0.000 2.072 15 E HA 0.100 4.450 4.350 -0.000 0.000 0.190 15 E C 2.504 179.095 176.600 -0.014 0.000 0.982 15 E CA 1.068 57.465 56.400 -0.005 0.000 0.803 15 E CB -0.745 28.954 29.700 -0.002 0.000 0.755 15 E HN 0.679 nan 8.360 nan 0.000 0.453 16 A N 1.468 124.272 122.820 -0.027 0.000 1.933 16 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 16 A C 2.359 179.916 177.584 -0.044 0.000 1.175 16 A CA 0.940 52.962 52.037 -0.025 0.000 0.628 16 A CB -0.647 18.340 19.000 -0.021 0.000 0.814 16 A HN 0.138 nan 8.150 nan 0.000 0.444 17 L N -0.795 120.369 121.223 -0.099 0.000 2.056 17 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 17 L C 2.621 179.490 176.870 -0.001 0.000 1.078 17 L CA 1.895 56.643 54.840 -0.154 0.000 0.749 17 L CB -0.350 41.387 42.059 -0.536 0.000 0.901 17 L HN 0.470 nan 8.230 nan 0.000 0.433 18 K N -0.188 120.235 120.400 0.040 0.000 2.097 18 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 18 K C 2.172 178.790 176.600 0.030 0.000 1.049 18 K CA 1.285 57.629 56.287 0.096 0.000 0.933 18 K CB 0.040 32.587 32.500 0.078 0.000 0.717 18 K HN 0.122 nan 8.250 nan 0.000 0.442 19 E N 0.340 120.545 120.200 0.008 0.000 2.072 19 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 19 E C 1.799 178.391 176.600 -0.014 0.000 0.982 19 E CA 1.179 57.577 56.400 -0.005 0.000 0.803 19 E CB -0.076 29.623 29.700 -0.002 0.000 0.755 19 E HN 0.419 nan 8.360 nan 0.000 0.453 20 A N 0.362 123.175 122.820 -0.013 0.000 1.969 20 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 20 A C 2.165 179.717 177.584 -0.053 0.000 1.169 20 A CA 2.094 54.117 52.037 -0.022 0.000 0.635 20 A CB -0.529 18.458 19.000 -0.022 0.000 0.810 20 A HN 0.354 nan 8.150 nan 0.000 0.445 21 T N -3.466 111.046 114.554 -0.070 0.000 3.105 21 T HA 0.201 4.551 4.350 -0.000 0.000 0.253 21 T C 1.401 175.937 174.700 -0.273 0.000 1.047 21 T CA 0.591 62.549 62.100 -0.236 0.000 0.944 21 T CB 0.128 68.816 68.868 -0.299 0.000 1.016 21 T HN 0.450 nan 8.240 nan 0.000 0.544 22 K N 1.616 121.942 120.400 -0.124 0.000 2.063 22 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 22 K C 2.262 178.826 176.600 -0.062 0.000 1.048 22 K CA 1.742 57.981 56.287 -0.081 0.000 0.928 22 K CB -0.104 32.368 32.500 -0.047 0.000 0.713 22 K HN 0.570 nan 8.250 nan 0.000 0.442 23 E N 0.155 120.311 120.200 -0.074 0.000 2.046 23 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 23 E C 1.824 178.383 176.600 -0.068 0.000 0.982 23 E CA 1.448 57.819 56.400 -0.049 0.000 0.800 23 E CB 0.109 29.786 29.700 -0.038 0.000 0.756 23 E HN 0.289 nan 8.360 nan 0.000 0.449 24 V N -0.770 119.053 119.914 -0.152 0.000 2.913 24 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 24 V C 2.402 178.382 176.094 -0.190 0.000 1.098 24 V CA 1.877 64.082 62.300 -0.159 0.000 1.121 24 V CB -0.709 30.999 31.823 -0.191 0.000 0.714 24 V HN 0.356 nan 8.190 nan 0.000 0.487 25 H N 0.881 119.727 119.070 -0.373 0.000 2.333 25 H HA 0.026 4.582 4.556 -0.000 0.000 0.302 25 H C 2.170 177.509 175.328 0.019 0.000 1.075 25 H CA 2.325 58.276 56.048 -0.163 0.000 1.348 25 H CB 0.148 29.815 29.762 -0.159 0.000 1.393 25 H HN 0.468 nan 8.280 nan 0.000 0.509 26 I N 0.529 121.173 120.570 0.123 0.000 2.286 26 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 26 I C 2.957 179.104 176.117 0.049 0.000 1.115 26 I CA 1.023 62.383 61.300 0.101 0.000 1.392 26 I CB -0.285 37.758 38.000 0.071 0.000 1.065 26 I HN 0.172 nan 8.210 nan 0.000 0.418 27 R N 1.016 121.538 120.500 0.037 0.000 2.115 27 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 27 R C 2.336 178.687 176.300 0.084 0.000 1.111 27 R CA 1.391 57.522 56.100 0.052 0.000 0.976 27 R CB -0.138 30.189 30.300 0.046 0.000 0.870 27 R HN 0.357 nan 8.270 nan 0.000 0.445 28 A N 0.909 123.783 122.820 0.090 0.000 1.930 28 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 28 A C 1.765 179.393 177.584 0.073 0.000 1.175 28 A CA 1.320 53.454 52.037 0.161 0.000 0.627 28 A CB -0.246 18.882 19.000 0.213 0.000 0.815 28 A HN 0.464 nan 8.150 nan 0.000 0.443 29 E N 0.038 120.230 120.200 -0.013 0.000 2.152 29 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 29 E C 0.933 177.541 176.600 0.014 0.000 0.983 29 E CA 0.803 57.193 56.400 -0.017 0.000 0.818 29 E CB -0.135 29.571 29.700 0.009 0.000 0.758 29 E HN 0.463 nan 8.360 nan 0.000 0.467 30 N N 1.176 119.899 118.700 0.038 0.000 2.398 30 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 30 N C 0.033 175.580 175.510 0.061 0.000 1.122 30 N CA 0.205 53.281 53.050 0.043 0.000 0.866 30 N CB 0.271 38.784 38.487 0.043 0.000 0.970 30 N HN 0.048 nan 8.380 nan 0.000 0.462 31 S N -0.015 115.739 115.700 0.090 0.000 2.549 31 S HA 0.072 4.542 4.470 -0.000 0.000 0.279 31 S C 1.266 175.933 174.600 0.110 0.000 1.321 31 S CA -0.547 57.736 58.200 0.137 0.000 1.054 31 S CB 1.912 65.260 63.200 0.247 0.000 0.899 31 S HN 0.225 nan 8.310 nan 0.000 0.497 32 E N 1.994 122.266 120.200 0.121 0.000 2.086 32 E HA -0.225 4.125 4.350 -0.000 0.000 0.205 32 E C 0.619 177.282 176.600 0.105 0.000 1.027 32 E CA 1.154 57.615 56.400 0.102 0.000 0.830 32 E CB -0.086 29.683 29.700 0.114 0.000 0.751 32 E HN 0.746 nan 8.360 nan 0.000 0.456 36 N N 0.979 119.630 118.700 -0.081 0.000 2.142 36 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 36 N C 1.423 176.883 175.510 -0.084 0.000 1.023 36 N CA 1.309 54.303 53.050 -0.093 0.000 0.852 36 N CB -0.075 38.337 38.487 -0.126 0.000 0.998 36 N HN -0.044 nan 8.380 nan 0.000 0.424 37 F N 2.530 122.264 119.950 -0.361 0.000 2.069 37 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 37 F C 2.304 177.980 175.800 -0.207 0.000 1.113 37 F CA 1.532 59.327 58.000 -0.341 0.000 1.214 37 F CB -0.687 38.039 39.000 -0.456 0.000 0.978 37 F HN 0.059 nan 8.300 nan 0.000 0.474 38 Q N 0.026 119.855 119.800 0.049 0.000 2.181 38 Q HA -0.232 4.108 4.340 -0.000 0.000 0.205 38 Q C 1.690 177.688 176.000 -0.003 0.000 0.980 38 Q CA 1.916 57.701 55.803 -0.030 0.000 0.862 38 Q CB -0.381 28.321 28.738 -0.060 0.000 0.905 38 Q HN 0.541 nan 8.270 nan 0.000 0.429 39 K N -0.914 119.486 120.400 -0.000 0.000 2.458 39 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 39 K C 0.824 177.420 176.600 -0.007 0.000 1.024 39 K CA 0.635 56.916 56.287 -0.009 0.000 1.108 39 K CB 0.465 32.956 32.500 -0.016 0.000 0.846 39 K HN 0.166 nan 8.250 nan 0.000 0.518 40 G N 1.582 110.390 108.800 0.014 0.000 2.157 40 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 40 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 40 G C -0.114 174.753 174.900 -0.054 0.000 0.979 40 G CA 0.339 45.436 45.100 -0.005 0.000 0.650 40 G HN 0.527 nan 8.290 nan 0.000 0.529 41 Q N 0.360 120.118 119.800 -0.071 0.000 2.673 41 Q HA 0.576 4.916 4.340 -0.000 0.000 0.224 41 Q C -0.657 175.221 176.000 -0.204 0.000 1.226 41 Q CA -0.337 55.403 55.803 -0.105 0.000 1.019 41 Q CB 0.789 29.483 28.738 -0.073 0.000 1.312 41 Q HN 0.580 nan 8.270 nan 0.000 0.566 42 V N 2.526 122.283 119.914 -0.261 0.000 2.760 42 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 42 V C -0.785 175.179 176.094 -0.216 0.000 1.077 42 V CA -0.349 61.712 62.300 -0.400 0.000 0.910 42 V CB 2.355 33.642 31.823 -0.893 0.000 1.008 42 V HN 0.738 nan 8.190 nan 0.000 0.424 43 S N 6.035 121.667 115.700 -0.113 0.000 2.681 43 S HA 0.567 5.037 4.470 -0.000 0.000 0.299 43 S C 0.852 175.439 174.600 -0.021 0.000 1.113 43 S CA -0.802 57.374 58.200 -0.041 0.000 1.013 43 S CB 1.775 64.974 63.200 -0.001 0.000 1.076 43 S HN 0.805 nan 8.310 nan 0.000 0.534 44 R N 0.309 120.819 120.500 0.017 0.000 2.096 44 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 44 R C 1.886 178.131 176.300 -0.092 0.000 1.127 44 R CA 1.583 57.694 56.100 0.018 0.000 0.968 44 R CB -0.430 29.982 30.300 0.187 0.000 0.861 44 R HN 0.723 nan 8.270 nan 0.000 0.440 45 E N 0.109 120.294 120.200 -0.025 0.000 2.047 45 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 45 E C 1.999 178.582 176.600 -0.028 0.000 0.987 45 E CA 1.514 57.897 56.400 -0.029 0.000 0.799 45 E CB -0.470 29.238 29.700 0.014 0.000 0.752 45 E HN 0.373 nan 8.360 nan 0.000 0.449 46 G N -0.395 108.424 108.800 0.032 0.000 2.421 46 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 46 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 46 G C 1.501 176.455 174.900 0.090 0.000 1.171 46 G CA 0.676 45.843 45.100 0.112 0.000 0.775 46 G HN 0.336 nan 8.290 nan 0.000 0.543 47 F N 1.541 121.403 119.950 -0.146 0.000 2.216 47 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 47 F C 2.619 178.191 175.800 -0.380 0.000 1.085 47 F CA 1.368 59.231 58.000 -0.228 0.000 1.326 47 F CB -0.035 38.747 39.000 -0.363 0.000 1.027 47 F HN 0.057 nan 8.300 nan 0.000 0.497 48 K N 0.024 120.118 120.400 -0.509 0.000 2.026 48 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 48 K C 2.190 178.690 176.600 -0.165 0.000 1.048 48 K CA 1.545 57.531 56.287 -0.502 0.000 0.929 48 K CB -0.485 31.767 32.500 -0.413 0.000 0.713 48 K HN 0.287 nan 8.250 nan 0.000 0.439 49 L N 0.932 122.100 121.223 -0.092 0.000 1.971 49 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 49 L C 2.463 179.289 176.870 -0.072 0.000 1.072 49 L CA 1.632 56.455 54.840 -0.030 0.000 0.758 49 L CB -0.625 41.406 42.059 -0.047 0.000 0.889 49 L HN 0.154 nan 8.230 nan 0.000 0.433 50 V N -4.126 115.707 119.914 -0.136 0.000 2.343 50 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 50 V C 2.288 178.309 176.094 -0.121 0.000 1.051 50 V CA 2.262 64.508 62.300 -0.089 0.000 1.036 50 V CB -1.429 30.403 31.823 0.015 0.000 0.654 50 V HN 0.422 nan 8.190 nan 0.000 0.451 51 T N 1.058 115.438 114.554 -0.290 0.000 2.746 51 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 51 T C 2.192 176.814 174.700 -0.130 0.000 1.039 51 T CA 2.069 63.992 62.100 -0.297 0.000 1.142 51 T CB -0.607 67.980 68.868 -0.468 0.000 0.866 51 T HN 0.779 nan 8.240 nan 0.000 0.444 52 A N 1.505 124.281 122.820 -0.074 0.000 1.858 52 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 52 A C 2.627 180.189 177.584 -0.036 0.000 1.190 52 A CA 1.992 53.994 52.037 -0.057 0.000 0.617 52 A CB -0.976 18.017 19.000 -0.012 0.000 0.827 52 A HN 0.447 nan 8.150 nan 0.000 0.443 53 S N 0.079 115.807 115.700 0.046 0.000 2.370 53 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 53 S C 1.792 176.416 174.600 0.041 0.000 1.033 53 S CA 1.588 59.863 58.200 0.125 0.000 1.011 53 S CB -0.505 62.743 63.200 0.080 0.000 0.852 53 S HN 0.490 nan 8.310 nan 0.000 0.457 54 L N 0.016 121.242 121.223 0.004 0.000 2.201 54 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 54 L C 2.359 179.272 176.870 0.072 0.000 1.105 54 L CA 1.214 56.070 54.840 0.027 0.000 0.775 54 L CB -0.567 41.558 42.059 0.109 0.000 0.913 54 L HN 0.366 nan 8.230 nan 0.000 0.440 55 Y N 0.619 120.847 120.300 -0.121 0.000 2.165 55 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 55 Y C 2.474 178.296 175.900 -0.131 0.000 1.155 55 Y CA 1.845 59.844 58.100 -0.169 0.000 1.164 55 Y CB -0.536 37.734 38.460 -0.317 0.000 0.978 55 Y HN 0.224 nan 8.280 nan 0.000 0.513 56 H N -0.536 118.344 119.070 -0.317 0.000 2.299 56 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 56 H C 2.338 177.433 175.328 -0.388 0.000 1.078 56 H CA 1.887 57.673 56.048 -0.437 0.000 1.323 56 H CB -0.220 29.407 29.762 -0.224 0.000 1.381 56 H HN 0.312 nan 8.280 nan 0.000 0.498 57 I N 0.027 120.448 120.570 -0.249 0.000 2.163 57 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 57 I C 1.679 177.485 176.117 -0.519 0.000 1.085 57 I CA 1.467 62.445 61.300 -0.536 0.000 1.347 57 I CB -0.261 37.232 38.000 -0.845 0.000 1.044 57 I HN 0.274 nan 8.210 nan 0.000 0.408 58 Y N 0.410 120.507 120.300 -0.338 0.000 2.314 58 Y HA -0.190 4.360 4.550 -0.000 0.000 0.293 58 Y C 2.805 178.551 175.900 -0.257 0.000 1.129 58 Y CA 1.429 59.365 58.100 -0.272 0.000 1.201 58 Y CB -0.863 37.477 38.460 -0.200 0.000 0.999 58 Y HN 0.099 nan 8.280 nan 0.000 0.541 59 T N -0.215 114.216 114.554 -0.205 0.000 2.674 59 T HA -0.245 4.105 4.350 -0.000 0.000 0.265 59 T C 2.237 176.849 174.700 -0.148 0.000 1.039 59 T CA 1.521 63.486 62.100 -0.225 0.000 1.150 59 T CB -0.594 68.004 68.868 -0.450 0.000 0.864 59 T HN 0.440 nan 8.240 nan 0.000 0.427 60 A N 1.075 123.769 122.820 -0.210 0.000 1.902 60 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 60 A C 2.242 179.673 177.584 -0.254 0.000 1.181 60 A CA 1.357 53.246 52.037 -0.247 0.000 0.623 60 A CB -0.787 17.937 19.000 -0.459 0.000 0.818 60 A HN 0.425 nan 8.150 nan 0.000 0.443 61 L N 0.325 121.386 121.223 -0.270 0.000 2.017 61 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 61 L C 2.026 178.840 176.870 -0.094 0.000 1.073 61 L CA 2.491 57.202 54.840 -0.215 0.000 0.745 61 L CB -0.643 41.250 42.059 -0.277 0.000 0.894 61 L HN 0.524 nan 8.230 nan 0.000 0.432 62 E N -0.851 119.311 120.200 -0.062 0.000 2.358 62 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 62 E C 1.812 178.438 176.600 0.043 0.000 1.010 62 E CA 0.775 57.148 56.400 -0.044 0.000 0.856 62 E CB 0.015 29.636 29.700 -0.133 0.000 0.795 62 E HN 0.679 nan 8.360 nan 0.000 0.504 63 E N 1.155 121.367 120.200 0.021 0.000 2.112 63 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 63 E C 1.685 178.312 176.600 0.046 0.000 0.979 63 E CA 0.653 57.087 56.400 0.057 0.000 0.814 63 E CB 0.317 30.062 29.700 0.074 0.000 0.762 63 E HN 0.047 nan 8.360 nan 0.000 0.460 64 E N 0.528 120.730 120.200 0.003 0.000 2.158 64 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 64 E C 2.138 178.688 176.600 -0.083 0.000 0.982 64 E CA 0.468 56.850 56.400 -0.031 0.000 0.823 64 E CB -0.003 29.651 29.700 -0.076 0.000 0.766 64 E HN 0.443 nan 8.360 nan 0.000 0.468 65 I N 1.330 121.863 120.570 -0.061 0.000 2.202 65 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 65 I C 2.184 178.345 176.117 0.073 0.000 1.091 65 I CA 0.990 62.243 61.300 -0.078 0.000 1.368 65 I CB -0.193 37.919 38.000 0.187 0.000 1.058 65 I HN -0.005 nan 8.210 nan 0.000 0.410 66 E N 0.650 120.954 120.200 0.173 0.000 2.160 66 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 66 E C 2.144 178.759 176.600 0.025 0.000 0.991 66 E CA 0.963 57.456 56.400 0.155 0.000 0.810 66 E CB -0.424 29.381 29.700 0.175 0.000 0.742 66 E HN 0.422 nan 8.360 nan 0.000 0.466 67 R N 0.736 121.240 120.500 0.005 0.000 2.148 67 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 67 R C 0.416 176.690 176.300 -0.043 0.000 1.103 67 R CA 1.278 57.366 56.100 -0.019 0.000 0.983 67 R CB 0.042 30.331 30.300 -0.018 0.000 0.874 67 R HN 0.089 nan 8.270 nan 0.000 0.451 68 N N -0.152 118.505 118.700 -0.071 0.000 2.235 68 N HA 0.012 4.752 4.740 -0.000 0.000 0.231 68 N C 0.483 175.994 175.510 0.001 0.000 1.177 68 N CA -0.212 52.806 53.050 -0.053 0.000 0.874 68 N CB 0.870 39.303 38.487 -0.089 0.000 1.097 68 N HN 0.234 nan 8.380 nan 0.000 0.518 69 K N 0.499 120.847 120.400 -0.086 0.000 2.281 69 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 69 K C 1.169 177.653 176.600 -0.193 0.000 1.046 69 K CA 1.345 57.477 56.287 -0.258 0.000 0.938 69 K CB 0.031 32.005 32.500 -0.876 0.000 0.737 69 K HN 0.298 nan 8.250 nan 0.000 0.458 70 Q N 0.341 120.074 119.800 -0.111 0.000 2.319 70 Q HA 0.105 4.445 4.340 -0.000 0.000 0.209 70 Q C -0.142 175.848 176.000 -0.016 0.000 0.884 70 Q CA -0.381 55.379 55.803 -0.072 0.000 0.938 70 Q CB 0.354 29.052 28.738 -0.067 0.000 1.098 70 Q HN 0.257 nan 8.270 nan 0.000 0.517 71 N N 1.932 120.644 118.700 0.020 0.000 2.475 71 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 71 N C -2.021 173.526 175.510 0.062 0.000 1.169 71 N CA -1.420 51.657 53.050 0.043 0.000 0.947 71 N CB 1.340 39.864 38.487 0.061 0.000 1.061 71 N HN -0.119 nan 8.380 nan 0.000 0.466 72 P HA -0.175 nan 4.420 nan 0.000 0.217 72 P C 1.292 178.615 177.300 0.040 0.000 1.148 72 P CA 1.050 64.164 63.100 0.023 0.000 0.828 72 P CB 0.141 31.849 31.700 0.014 0.000 0.783 73 V N -5.043 114.915 119.914 0.073 0.000 3.305 73 V HA -0.112 4.008 4.120 -0.000 0.000 0.269 73 V C 1.666 177.858 176.094 0.162 0.000 1.157 73 V CA 1.442 63.800 62.300 0.097 0.000 1.157 73 V CB -1.457 30.430 31.823 0.106 0.000 0.772 73 V HN 0.112 nan 8.190 nan 0.000 0.498 74 Y N -0.108 120.209 120.300 0.029 0.000 2.524 74 Y HA 0.554 5.104 4.550 -0.000 0.000 0.276 74 Y C 2.340 178.260 175.900 0.033 0.000 1.155 74 Y CA 0.302 58.434 58.100 0.053 0.000 1.165 74 Y CB 0.055 38.564 38.460 0.082 0.000 1.306 74 Y HN 0.098 nan 8.280 nan 0.000 0.522 75 A N 1.832 124.662 122.820 0.016 0.000 1.944 75 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 75 A C -0.336 177.134 177.584 -0.191 0.000 1.237 75 A CA 2.685 54.684 52.037 -0.063 0.000 0.668 75 A CB -2.040 16.937 19.000 -0.040 0.000 0.830 75 A HN 0.490 nan 8.150 nan 0.000 0.471 76 P HA -0.037 nan 4.420 nan 0.000 0.225 76 P C 0.729 177.785 177.300 -0.406 0.000 1.148 76 P CA 0.791 63.734 63.100 -0.262 0.000 0.779 76 P CB -0.061 31.525 31.700 -0.191 0.000 0.780 77 L N -3.621 117.286 121.223 -0.527 0.000 2.667 77 L HA 0.175 4.515 4.340 -0.000 0.000 0.232 77 L C 0.444 177.138 176.870 -0.293 0.000 1.138 77 L CA -0.568 53.989 54.840 -0.473 0.000 0.921 77 L CB -0.434 41.304 42.059 -0.535 0.000 1.180 77 L HN -0.099 nan 8.230 nan 0.000 0.487 78 Y N 1.259 121.251 120.300 -0.513 0.000 2.674 78 Y HA 0.149 4.699 4.550 -0.000 0.000 0.354 78 Y C -0.469 175.201 175.900 -0.384 0.000 1.089 78 Y CA -0.585 57.405 58.100 -0.185 0.000 1.444 78 Y CB -0.140 38.272 38.460 -0.080 0.000 1.187 78 Y HN -0.006 nan 8.280 nan 0.000 0.523 79 F N 8.439 128.304 119.950 -0.141 0.000 2.564 79 F HA 0.299 4.826 4.527 -0.000 0.000 0.329 79 F C -1.603 173.955 175.800 -0.403 0.000 1.458 79 F CA -2.132 55.766 58.000 -0.169 0.000 1.117 79 F CB 0.607 39.695 39.000 0.147 0.000 1.383 79 F HN 0.373 nan 8.300 nan 0.000 0.571 80 P HA -0.221 nan 4.420 nan 0.000 0.215 80 P C 1.148 178.167 177.300 -0.469 0.000 1.157 80 P CA 1.824 64.261 63.100 -1.106 0.000 0.874 80 P CB 0.529 31.642 31.700 -0.978 0.000 0.790 81 E N 0.240 120.294 120.200 -0.244 0.000 2.107 81 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 81 E C 1.990 178.543 176.600 -0.078 0.000 0.982 81 E CA 1.171 57.502 56.400 -0.115 0.000 0.809 81 E CB -0.458 29.205 29.700 -0.061 0.000 0.756 81 E HN 0.434 nan 8.360 nan 0.000 0.459 82 E N 0.167 120.327 120.200 -0.068 0.000 2.122 82 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 82 E C 2.082 178.613 176.600 -0.115 0.000 0.977 82 E CA 0.597 56.902 56.400 -0.158 0.000 0.820 82 E CB 0.072 29.574 29.700 -0.330 0.000 0.770 82 E HN 0.146 nan 8.360 nan 0.000 0.462 83 L N -0.628 120.559 121.223 -0.060 0.000 2.467 83 L HA 0.183 4.523 4.340 -0.000 0.000 0.213 83 L C 0.041 176.970 176.870 0.098 0.000 1.053 83 L CA -0.265 54.556 54.840 -0.033 0.000 0.847 83 L CB -0.086 41.686 42.059 -0.479 0.000 1.075 83 L HN 0.082 nan 8.230 nan 0.000 0.479 84 H N 0.980 120.007 119.070 -0.072 0.000 3.195 84 H HA -0.082 4.474 4.556 -0.000 0.000 0.302 84 H C 0.759 176.061 175.328 -0.044 0.000 0.950 84 H CA 0.547 56.618 56.048 0.039 0.000 1.398 84 H CB 0.294 30.079 29.762 0.038 0.000 1.377 84 H HN -0.061 nan 8.280 nan 0.000 0.572 85 R N 2.237 122.726 120.500 -0.019 0.000 2.335 85 R HA 0.148 4.488 4.340 -0.000 0.000 0.210 85 R C 2.150 178.302 176.300 -0.246 0.000 0.892 85 R CA 0.097 56.010 56.100 -0.311 0.000 1.048 85 R CB 0.196 30.002 30.300 -0.823 0.000 1.067 85 R HN 0.538 nan 8.270 nan 0.000 0.524 86 R N 0.047 120.501 120.500 -0.077 0.000 2.083 86 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 86 R C 1.753 178.065 176.300 0.019 0.000 1.137 86 R CA 1.923 58.027 56.100 0.008 0.000 0.951 86 R CB -0.243 30.098 30.300 0.069 0.000 0.851 86 R HN 0.230 nan 8.270 nan 0.000 0.434 87 A N 0.567 123.391 122.820 0.007 0.000 1.877 87 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 87 A C 2.366 179.898 177.584 -0.086 0.000 1.186 87 A CA 1.769 53.800 52.037 -0.011 0.000 0.620 87 A CB -0.875 18.125 19.000 -0.000 0.000 0.822 87 A HN 0.554 nan 8.150 nan 0.000 0.443 88 A N -0.445 122.295 122.820 -0.134 0.000 1.940 88 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 88 A C 2.153 179.620 177.584 -0.195 0.000 1.176 88 A CA 1.547 53.475 52.037 -0.181 0.000 0.631 88 A CB -0.591 18.253 19.000 -0.260 0.000 0.814 88 A HN 0.478 nan 8.150 nan 0.000 0.446 89 L N -0.787 120.314 121.223 -0.203 0.000 2.141 89 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 89 L C 2.508 179.188 176.870 -0.316 0.000 1.094 89 L CA 1.325 56.041 54.840 -0.206 0.000 0.763 89 L CB -0.435 41.550 42.059 -0.124 0.000 0.908 89 L HN 0.476 nan 8.230 nan 0.000 0.437 90 E N -0.610 119.382 120.200 -0.345 0.000 2.106 90 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 90 E C 2.216 178.483 176.600 -0.556 0.000 0.984 90 E CA 0.676 56.667 56.400 -0.681 0.000 0.806 90 E CB 0.030 29.536 29.700 -0.323 0.000 0.750 90 E HN 0.447 nan 8.360 nan 0.000 0.458 91 Q N 0.750 120.386 119.800 -0.274 0.000 2.119 91 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 91 Q C 1.607 177.538 176.000 -0.115 0.000 0.972 91 Q CA 1.121 56.825 55.803 -0.165 0.000 0.847 91 Q CB -0.130 28.541 28.738 -0.111 0.000 0.903 91 Q HN 0.289 nan 8.270 nan 0.000 0.433 92 D N 0.187 120.529 120.400 -0.096 0.000 2.117 92 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 92 D C 1.945 178.387 176.300 0.236 0.000 0.982 92 D CA 0.465 54.531 54.000 0.110 0.000 0.828 92 D CB -0.027 40.855 40.800 0.137 0.000 0.967 92 D HN 0.075 nan 8.370 nan 0.000 0.464 93 L N 1.024 122.186 121.223 -0.102 0.000 2.046 93 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 93 L C 2.333 179.176 176.870 -0.046 0.000 1.077 93 L CA 1.199 55.975 54.840 -0.106 0.000 0.747 93 L CB -1.162 40.458 42.059 -0.731 0.000 0.896 93 L HN -0.056 nan 8.230 nan 0.000 0.432 94 A N -1.361 121.268 122.820 -0.318 0.000 1.933 94 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 94 A C 2.288 179.933 177.584 0.103 0.000 1.175 94 A CA 1.701 53.724 52.037 -0.023 0.000 0.628 94 A CB -0.956 18.030 19.000 -0.024 0.000 0.814 94 A HN 0.414 nan 8.150 nan 0.000 0.444 95 F N -0.973 118.934 119.950 -0.073 0.000 2.102 95 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 95 F C 1.926 177.609 175.800 -0.195 0.000 1.105 95 F CA 1.785 59.683 58.000 -0.170 0.000 1.239 95 F CB -0.402 38.426 39.000 -0.287 0.000 0.991 95 F HN 0.373 nan 8.300 nan 0.000 0.474 96 W N -1.561 119.764 121.300 0.041 0.000 2.453 96 W HA -0.083 4.577 4.660 -0.000 0.000 0.289 96 W C 1.699 178.056 176.519 -0.270 0.000 1.215 96 W CA 1.070 58.315 57.345 -0.166 0.000 1.297 96 W CB -0.591 28.797 29.460 -0.119 0.000 1.113 96 W HN 0.003 nan 8.180 nan 0.000 0.551 97 Y N -0.520 119.914 120.300 0.224 0.000 2.444 97 Y HA 0.430 4.980 4.550 -0.000 0.000 0.249 97 Y C 1.332 177.322 175.900 0.151 0.000 1.134 97 Y CA 0.330 58.543 58.100 0.188 0.000 1.261 97 Y CB 0.205 38.808 38.460 0.238 0.000 1.143 97 Y HN -0.083 nan 8.280 nan 0.000 0.523 98 G N 0.519 109.466 108.800 0.245 0.000 2.710 98 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.668 98 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.668 98 G C -2.182 172.846 174.900 0.214 0.000 1.320 98 G CA -0.675 44.520 45.100 0.159 0.000 0.860 98 G HN -0.008 nan 8.290 nan 0.000 0.538 99 P HA -0.088 nan 4.420 nan 0.000 0.217 99 P C 0.966 178.084 177.300 -0.303 0.000 1.148 99 P CA 1.572 64.600 63.100 -0.120 0.000 0.828 99 P CB -0.066 31.427 31.700 -0.344 0.000 0.783 100 H N -1.632 117.448 119.070 0.016 0.000 2.568 100 H HA 0.048 4.604 4.556 -0.000 0.000 0.302 100 H C 1.512 176.755 175.328 -0.141 0.000 1.065 100 H CA -0.144 55.827 56.048 -0.127 0.000 1.140 100 H CB -0.837 28.886 29.762 -0.064 0.000 1.474 100 H HN 0.465 nan 8.280 nan 0.000 0.545 101 W N 0.902 122.211 121.300 0.016 0.000 2.321 101 W HA -0.207 4.452 4.660 -0.000 0.000 0.306 101 W C 1.169 177.588 176.519 -0.167 0.000 1.217 101 W CA 0.334 57.645 57.345 -0.057 0.000 1.257 101 W CB -0.772 28.656 29.460 -0.054 0.000 1.145 101 W HN 0.143 nan 8.180 nan 0.000 0.509 102 Q N 1.211 120.385 119.800 -1.044 0.000 2.156 102 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 102 Q C 1.759 177.561 176.000 -0.330 0.000 0.995 102 Q CA 2.678 57.916 55.803 -0.942 0.000 0.877 102 Q CB -0.408 27.672 28.738 -1.097 0.000 0.920 102 Q HN 0.572 nan 8.270 nan 0.000 0.416 103 E N -1.255 118.807 120.200 -0.230 0.000 2.447 103 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 103 E C 1.372 177.940 176.600 -0.053 0.000 1.028 103 E CA 0.501 56.837 56.400 -0.107 0.000 0.876 103 E CB 0.302 29.949 29.700 -0.088 0.000 0.885 103 E HN 0.314 nan 8.360 nan 0.000 0.500 104 A N 1.150 123.937 122.820 -0.055 0.000 1.997 104 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 104 A C 1.200 178.702 177.584 -0.136 0.000 1.178 104 A CA -0.238 51.782 52.037 -0.028 0.000 0.698 104 A CB -0.426 18.623 19.000 0.082 0.000 0.842 104 A HN 0.332 nan 8.150 nan 0.000 0.458 105 I N 0.033 120.431 120.570 -0.287 0.000 2.648 105 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 105 I C -2.119 173.991 176.117 -0.011 0.000 1.153 105 I CA -1.685 59.414 61.300 -0.336 0.000 1.426 105 I CB 0.249 38.045 38.000 -0.339 0.000 1.381 105 I HN 0.041 nan 8.210 nan 0.000 0.571 106 P HA 0.099 nan 4.420 nan 0.000 0.274 106 P C -1.343 176.170 177.300 0.355 0.000 1.256 106 P CA 0.044 63.245 63.100 0.169 0.000 0.795 106 P CB 0.618 32.398 31.700 0.133 0.000 1.038 107 Y N 0.526 120.885 120.300 0.098 0.000 2.520 107 Y HA 0.193 4.743 4.550 -0.000 0.000 0.339 107 Y C -0.002 175.885 175.900 -0.022 0.000 1.113 107 Y CA -0.998 57.102 58.100 0.001 0.000 1.255 107 Y CB -0.243 38.107 38.460 -0.184 0.000 1.099 107 Y HN 0.414 nan 8.280 nan 0.000 0.628 108 T N 1.743 116.327 114.554 0.049 0.000 2.855 108 T HA 0.170 4.520 4.350 -0.000 0.000 0.314 108 T C -1.843 172.742 174.700 -0.191 0.000 1.077 108 T CA -1.028 61.037 62.100 -0.060 0.000 1.095 108 T CB 1.375 70.243 68.868 0.001 0.000 0.987 108 T HN 0.305 nan 8.240 nan 0.000 0.546 109 P HA -0.033 nan 4.420 nan 0.000 0.215 109 P C 1.677 178.924 177.300 -0.088 0.000 1.153 109 P CA 1.654 64.668 63.100 -0.143 0.000 0.853 109 P CB -0.306 31.338 31.700 -0.094 0.000 0.788 110 A N -1.098 121.690 122.820 -0.053 0.000 1.930 110 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 110 A C 2.180 179.799 177.584 0.059 0.000 1.175 110 A CA 2.220 54.254 52.037 -0.005 0.000 0.627 110 A CB -1.830 17.152 19.000 -0.030 0.000 0.815 110 A HN 0.158 nan 8.150 nan 0.000 0.443 111 T N 0.274 114.845 114.554 0.028 0.000 2.777 111 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 111 T C 2.029 176.766 174.700 0.061 0.000 1.040 111 T CA 1.733 63.887 62.100 0.091 0.000 1.141 111 T CB -0.275 68.704 68.868 0.184 0.000 0.868 111 T HN 0.660 nan 8.240 nan 0.000 0.444 112 Q N -0.007 119.690 119.800 -0.171 0.000 2.124 112 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 112 Q C 2.241 178.228 176.000 -0.023 0.000 0.977 112 Q CA 1.128 56.794 55.803 -0.228 0.000 0.850 112 Q CB -0.271 28.163 28.738 -0.506 0.000 0.901 112 Q HN 0.612 nan 8.270 nan 0.000 0.429 113 H N -0.487 118.546 119.070 -0.061 0.000 2.421 113 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 113 H C 1.651 177.006 175.328 0.045 0.000 1.087 113 H CA 1.273 57.309 56.048 -0.020 0.000 1.330 113 H CB 0.196 29.933 29.762 -0.041 0.000 1.388 113 H HN 0.277 nan 8.280 nan 0.000 0.526 114 Y N 1.121 121.391 120.300 -0.051 0.000 2.184 114 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 114 Y C 2.655 178.449 175.900 -0.178 0.000 1.129 114 Y CA 1.037 59.075 58.100 -0.103 0.000 1.144 114 Y CB -0.612 37.799 38.460 -0.082 0.000 0.995 114 Y HN -0.039 nan 8.280 nan 0.000 0.513 115 V N 0.354 120.285 119.914 0.027 0.000 2.392 115 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 115 V C 2.361 178.367 176.094 -0.147 0.000 1.059 115 V CA 2.218 64.442 62.300 -0.126 0.000 1.051 115 V CB -0.647 31.184 31.823 0.013 0.000 0.658 115 V HN 0.167 nan 8.190 nan 0.000 0.455 116 K N 0.369 120.734 120.400 -0.058 0.000 1.991 116 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 116 K C 2.281 178.819 176.600 -0.104 0.000 1.049 116 K CA 1.648 57.904 56.287 -0.051 0.000 0.932 116 K CB -0.464 31.960 32.500 -0.126 0.000 0.717 116 K HN 0.195 nan 8.250 nan 0.000 0.441 117 R N 0.294 120.694 120.500 -0.168 0.000 2.117 117 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 117 R C 1.869 178.047 176.300 -0.203 0.000 1.143 117 R CA 1.342 57.351 56.100 -0.152 0.000 0.968 117 R CB -0.858 29.363 30.300 -0.132 0.000 0.863 117 R HN 0.160 nan 8.270 nan 0.000 0.444 118 L N -0.068 120.986 121.223 -0.281 0.000 2.131 118 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 118 L C 2.121 178.799 176.870 -0.319 0.000 1.092 118 L CA 1.774 56.368 54.840 -0.409 0.000 0.759 118 L CB -0.823 40.951 42.059 -0.475 0.000 0.903 118 L HN 0.336 nan 8.230 nan 0.000 0.435 119 H N -0.739 118.260 119.070 -0.118 0.000 2.436 119 H HA 0.016 4.572 4.556 -0.000 0.000 0.294 119 H C 2.044 177.324 175.328 -0.080 0.000 1.048 119 H CA 0.956 56.949 56.048 -0.091 0.000 1.353 119 H CB 0.199 29.917 29.762 -0.074 0.000 1.414 119 H HN 0.456 nan 8.280 nan 0.000 0.536 120 E N 0.362 120.585 120.200 0.039 0.000 2.023 120 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 120 E C 2.400 179.011 176.600 0.018 0.000 1.003 120 E CA 1.378 57.791 56.400 0.021 0.000 0.809 120 E CB -0.013 29.714 29.700 0.044 0.000 0.755 120 E HN 0.076 nan 8.360 nan 0.000 0.449 121 V N 1.044 120.981 119.914 0.038 0.000 2.233 121 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 121 V C 2.420 178.528 176.094 0.023 0.000 1.050 121 V CA 2.167 64.518 62.300 0.084 0.000 1.010 121 V CB -1.195 30.651 31.823 0.040 0.000 0.637 121 V HN 0.477 nan 8.190 nan 0.000 0.444 122 G N -0.460 108.322 108.800 -0.030 0.000 2.450 122 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 122 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 122 G C 1.536 176.417 174.900 -0.031 0.000 1.130 122 G CA 1.059 46.135 45.100 -0.040 0.000 0.760 122 G HN 0.620 nan 8.290 nan 0.000 0.557 123 G N 0.077 108.859 108.800 -0.029 0.000 2.424 123 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.214 123 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.214 123 G C 1.833 176.668 174.900 -0.109 0.000 1.202 123 G CA 2.121 47.189 45.100 -0.054 0.000 0.793 123 G HN 0.635 nan 8.290 nan 0.000 0.534 124 T N -4.085 110.344 114.554 -0.209 0.000 2.985 124 T HA 0.211 4.561 4.350 -0.000 0.000 0.254 124 T C 0.729 175.128 174.700 -0.502 0.000 1.021 124 T CA 0.039 61.912 62.100 -0.378 0.000 0.957 124 T CB 0.109 68.658 68.868 -0.532 0.000 1.047 124 T HN 0.249 nan 8.240 nan 0.000 0.511 125 H N 1.532 120.612 119.070 0.016 0.000 2.551 125 H HA 0.320 4.876 4.556 -0.000 0.000 0.238 125 H C -1.997 173.353 175.328 0.037 0.000 1.345 125 H CA -1.976 54.089 56.048 0.028 0.000 1.105 125 H CB 0.827 30.610 29.762 0.035 0.000 1.805 125 H HN 0.304 nan 8.280 nan 0.000 0.553 126 P HA -0.231 nan 4.420 nan 0.000 0.217 126 P C 1.385 178.761 177.300 0.127 0.000 1.148 126 P CA 1.378 64.524 63.100 0.076 0.000 0.834 126 P CB 0.395 32.121 31.700 0.043 0.000 0.783 127 E N 0.429 120.710 120.200 0.135 0.000 2.478 127 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 127 E C 1.686 178.374 176.600 0.147 0.000 1.046 127 E CA 0.642 57.124 56.400 0.136 0.000 0.870 127 E CB -0.932 28.830 29.700 0.104 0.000 0.818 127 E HN 0.362 nan 8.360 nan 0.000 0.527 128 L N 0.196 121.516 121.223 0.162 0.000 2.640 128 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 128 L C 2.067 179.078 176.870 0.235 0.000 1.123 128 L CA -0.213 54.726 54.840 0.166 0.000 0.900 128 L CB -0.013 42.133 42.059 0.144 0.000 1.146 128 L HN 0.055 nan 8.230 nan 0.000 0.484 129 L N -0.074 121.286 121.223 0.228 0.000 2.131 129 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 129 L C 2.384 179.479 176.870 0.374 0.000 1.092 129 L CA 1.505 56.487 54.840 0.236 0.000 0.759 129 L CB -0.331 41.757 42.059 0.048 0.000 0.903 129 L HN 0.094 nan 8.230 nan 0.000 0.435 130 V N -0.164 119.996 119.914 0.410 0.000 2.324 130 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 130 V C 2.592 178.909 176.094 0.370 0.000 1.060 130 V CA 2.012 64.568 62.300 0.427 0.000 1.042 130 V CB -0.713 31.273 31.823 0.272 0.000 0.650 130 V HN 0.594 nan 8.190 nan 0.000 0.450 131 A N -1.161 121.810 122.820 0.253 0.000 1.908 131 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 131 A C 1.929 179.611 177.584 0.162 0.000 1.181 131 A CA 2.351 54.493 52.037 0.175 0.000 0.627 131 A CB -0.973 18.051 19.000 0.039 0.000 0.818 131 A HN 0.807 nan 8.150 nan 0.000 0.445 132 H N -0.931 118.259 119.070 0.201 0.000 2.395 132 H HA 0.198 4.754 4.556 -0.000 0.000 0.299 132 H C 2.439 177.823 175.328 0.093 0.000 1.070 132 H CA 1.340 57.459 56.048 0.119 0.000 1.356 132 H CB -0.053 29.750 29.762 0.068 0.000 1.401 132 H HN 0.517 nan 8.280 nan 0.000 0.524 133 A N 0.329 123.358 122.820 0.349 0.000 1.898 133 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 133 A C 2.111 179.913 177.584 0.364 0.000 1.181 133 A CA 1.562 53.825 52.037 0.378 0.000 0.620 133 A CB -0.997 18.470 19.000 0.778 0.000 0.819 133 A HN 0.592 nan 8.150 nan 0.000 0.442 134 Y N 1.398 121.885 120.300 0.312 0.000 2.097 134 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 134 Y C 2.526 178.487 175.900 0.102 0.000 1.152 134 Y CA 2.522 60.773 58.100 0.250 0.000 1.136 134 Y CB -0.984 37.641 38.460 0.275 0.000 0.975 134 Y HN 0.275 nan 8.280 nan 0.000 0.498 135 T N 1.461 115.940 114.554 -0.125 0.000 2.684 135 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 135 T C 1.924 176.402 174.700 -0.370 0.000 1.036 135 T CA 1.741 63.596 62.100 -0.407 0.000 1.148 135 T CB -0.150 68.509 68.868 -0.348 0.000 0.863 135 T HN 0.223 nan 8.240 nan 0.000 0.436 136 R N -0.033 120.308 120.500 -0.264 0.000 2.055 136 R HA 0.086 4.426 4.340 -0.000 0.000 0.226 136 R C 2.347 178.586 176.300 -0.102 0.000 1.135 136 R CA 1.204 57.158 56.100 -0.244 0.000 0.959 136 R CB -1.121 28.905 30.300 -0.457 0.000 0.854 136 R HN 0.455 nan 8.270 nan 0.000 0.431 137 Y N 1.458 121.794 120.300 0.060 0.000 2.114 137 Y HA -0.092 4.458 4.550 -0.000 0.000 0.284 137 Y C 2.428 178.255 175.900 -0.122 0.000 1.143 137 Y CA 0.854 58.966 58.100 0.020 0.000 1.135 137 Y CB -0.880 37.566 38.460 -0.023 0.000 0.980 137 Y HN -0.071 nan 8.280 nan 0.000 0.499 138 L N -1.016 120.165 121.223 -0.070 0.000 2.191 138 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 138 L C 2.497 179.329 176.870 -0.064 0.000 1.103 138 L CA 1.262 56.031 54.840 -0.119 0.000 0.769 138 L CB -1.223 40.733 42.059 -0.172 0.000 0.908 138 L HN 0.355 nan 8.230 nan 0.000 0.438 139 G N -0.304 108.461 108.800 -0.059 0.000 2.403 139 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 139 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 139 G C 1.142 176.103 174.900 0.101 0.000 1.154 139 G CA 0.444 45.559 45.100 0.026 0.000 0.784 139 G HN 0.281 nan 8.290 nan 0.000 0.538 140 D N 0.648 121.134 120.400 0.144 0.000 2.144 140 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 140 D C 2.347 178.752 176.300 0.174 0.000 0.984 140 D CA 0.545 54.705 54.000 0.266 0.000 0.834 140 D CB -0.109 40.962 40.800 0.452 0.000 0.955 140 D HN 0.296 nan 8.370 nan 0.000 0.465 141 L N 0.058 121.257 121.223 -0.039 0.000 2.599 141 L HA 0.054 4.394 4.340 -0.000 0.000 0.230 141 L C 1.449 178.296 176.870 -0.039 0.000 1.141 141 L CA 0.059 54.805 54.840 -0.157 0.000 0.877 141 L CB 0.157 42.048 42.059 -0.280 0.000 1.009 141 L HN -0.102 nan 8.230 nan 0.000 0.447 142 S N -0.789 114.923 115.700 0.021 0.000 3.252 142 S HA 0.207 4.677 4.470 -0.000 0.000 0.175 142 S C 1.760 176.389 174.600 0.048 0.000 0.799 142 S CA 0.265 58.484 58.200 0.031 0.000 0.985 142 S CB -0.641 62.586 63.200 0.044 0.000 1.036 142 S HN 0.258 nan 8.310 nan 0.000 0.821 143 G N 1.281 110.127 108.800 0.077 0.000 2.469 143 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.220 143 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.220 143 G C 1.377 176.286 174.900 0.015 0.000 1.136 143 G CA 1.252 46.379 45.100 0.046 0.000 0.759 143 G HN 0.602 nan 8.290 nan 0.000 0.562 144 G N -0.146 108.727 108.800 0.121 0.000 2.450 144 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 144 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 144 G C 1.830 176.781 174.900 0.085 0.000 1.130 144 G CA 1.141 46.395 45.100 0.256 0.000 0.760 144 G HN 0.384 nan 8.290 nan 0.000 0.557 145 Q N 0.091 119.929 119.800 0.063 0.000 2.167 145 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 145 Q C 2.933 178.876 176.000 -0.095 0.000 0.970 145 Q CA 0.697 56.502 55.803 0.004 0.000 0.855 145 Q CB -0.620 28.130 28.738 0.021 0.000 0.911 145 Q HN 0.439 nan 8.270 nan 0.000 0.438 146 V N 0.953 120.803 119.914 -0.106 0.000 2.323 146 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 146 V C 2.394 178.345 176.094 -0.238 0.000 1.041 146 V CA 1.219 63.437 62.300 -0.136 0.000 1.025 146 V CB -0.619 31.140 31.823 -0.107 0.000 0.656 146 V HN 0.241 nan 8.190 nan 0.000 0.451 147 L N 0.099 121.107 121.223 -0.358 0.000 2.079 147 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 147 L C 2.593 179.095 176.870 -0.613 0.000 1.081 147 L CA 1.899 56.376 54.840 -0.605 0.000 0.752 147 L CB -0.692 40.842 42.059 -0.874 0.000 0.896 147 L HN 0.360 nan 8.230 nan 0.000 0.433 148 K N 1.092 121.026 120.400 -0.776 0.000 2.020 148 K HA -0.292 4.028 4.320 -0.000 0.000 0.212 148 K C 2.260 178.656 176.600 -0.341 0.000 1.050 148 K CA 2.124 57.940 56.287 -0.785 0.000 0.929 148 K CB -0.020 32.170 32.500 -0.516 0.000 0.714 148 K HN 0.014 nan 8.250 nan 0.000 0.443 149 K N 1.302 121.565 120.400 -0.229 0.000 2.057 149 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 149 K C 1.842 178.377 176.600 -0.110 0.000 1.049 149 K CA 1.614 57.821 56.287 -0.134 0.000 0.931 149 K CB -0.334 32.106 32.500 -0.100 0.000 0.714 149 K HN 0.323 nan 8.250 nan 0.000 0.440 150 I N 0.679 121.182 120.570 -0.110 0.000 2.315 150 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 150 I C 2.328 178.439 176.117 -0.010 0.000 1.117 150 I CA 1.144 62.421 61.300 -0.039 0.000 1.404 150 I CB -0.396 37.604 38.000 -0.001 0.000 1.071 150 I HN 0.312 nan 8.210 nan 0.000 0.419 151 A N 0.078 122.890 122.820 -0.014 0.000 1.930 151 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 151 A C 2.301 179.795 177.584 -0.150 0.000 1.175 151 A CA 1.742 53.709 52.037 -0.116 0.000 0.627 151 A CB -0.666 18.191 19.000 -0.238 0.000 0.815 151 A HN 0.505 nan 8.150 nan 0.000 0.443 152 Q N -0.779 118.951 119.800 -0.116 0.000 2.226 152 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 152 Q C 1.689 177.654 176.000 -0.059 0.000 0.975 152 Q CA 1.489 57.244 55.803 -0.080 0.000 0.866 152 Q CB 0.050 28.745 28.738 -0.071 0.000 0.915 152 Q HN 0.423 nan 8.270 nan 0.000 0.440 153 K N -0.131 120.235 120.400 -0.057 0.000 2.078 153 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 153 K C 2.033 178.609 176.600 -0.041 0.000 1.043 153 K CA 1.047 57.309 56.287 -0.042 0.000 0.960 153 K CB -0.622 31.855 32.500 -0.038 0.000 0.761 153 K HN 0.223 nan 8.250 nan 0.000 0.448 154 A N 1.334 124.123 122.820 -0.052 0.000 1.978 154 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 154 A C 1.942 179.494 177.584 -0.053 0.000 1.170 154 A CA 1.339 53.340 52.037 -0.060 0.000 0.636 154 A CB -0.498 18.449 19.000 -0.088 0.000 0.810 154 A HN 0.219 nan 8.150 nan 0.000 0.448 155 L N -1.385 119.806 121.223 -0.053 0.000 2.700 155 L HA 0.349 4.689 4.340 -0.000 0.000 0.234 155 L C 1.119 178.009 176.870 0.034 0.000 1.156 155 L CA 0.106 54.952 54.840 0.010 0.000 0.946 155 L CB -0.202 41.879 42.059 0.038 0.000 1.216 155 L HN 0.412 nan 8.230 nan 0.000 0.493 156 A N 1.049 123.869 122.820 0.000 0.000 2.261 156 A HA -0.193 4.127 4.320 -0.000 0.000 0.282 156 A C 0.056 177.644 177.584 0.006 0.000 1.403 156 A CA 0.477 52.513 52.037 -0.001 0.000 0.753 156 A CB -1.528 17.474 19.000 0.003 0.000 1.125 156 A HN 0.202 nan 8.150 nan 0.000 0.358 157 L N 0.607 121.826 121.223 -0.008 0.000 2.399 157 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 157 L C -1.631 175.211 176.870 -0.046 0.000 1.089 157 L CA -2.145 52.681 54.840 -0.024 0.000 0.802 157 L CB -0.054 41.975 42.059 -0.049 0.000 1.180 157 L HN 0.232 nan 8.230 nan 0.000 0.454 158 P HA 0.021 nan 4.420 nan 0.000 0.262 158 P C 0.570 177.827 177.300 -0.072 0.000 1.182 158 P CA 0.157 63.219 63.100 -0.063 0.000 0.761 158 P CB 0.398 32.047 31.700 -0.084 0.000 0.795 159 S N 1.011 116.682 115.700 -0.049 0.000 2.500 159 S HA -0.164 4.306 4.470 -0.000 0.000 0.239 159 S C 1.618 176.188 174.600 -0.050 0.000 0.989 159 S CA 1.190 59.363 58.200 -0.044 0.000 0.951 159 S CB -0.963 62.217 63.200 -0.032 0.000 0.759 159 S HN 0.535 nan 8.310 nan 0.000 0.523 160 S N 0.479 116.143 115.700 -0.060 0.000 2.527 160 S HA 0.416 4.886 4.470 -0.000 0.000 0.222 160 S C 1.651 176.203 174.600 -0.080 0.000 0.985 160 S CA 0.512 58.675 58.200 -0.062 0.000 0.921 160 S CB -0.495 62.670 63.200 -0.059 0.000 0.772 160 S HN 1.372 nan 8.310 nan 0.000 0.529 161 G N 0.260 108.997 108.800 -0.104 0.000 2.179 161 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 161 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 161 G C -0.265 174.519 174.900 -0.193 0.000 0.990 161 G CA -0.115 44.919 45.100 -0.110 0.000 0.646 161 G HN 0.549 nan 8.290 nan 0.000 0.517 162 E N -0.053 119.962 120.200 -0.308 0.000 2.415 162 E HA 0.418 4.768 4.350 -0.000 0.000 0.263 162 E C 1.429 177.482 176.600 -0.912 0.000 0.995 162 E CA 1.816 57.866 56.400 -0.583 0.000 0.915 162 E CB 0.431 29.731 29.700 -0.667 0.000 0.951 162 E HN 1.388 nan 8.360 nan 0.000 0.449 163 G N 2.716 111.037 108.800 -0.799 0.000 2.258 163 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 163 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 163 G C 0.553 175.615 174.900 0.269 0.000 1.006 163 G CA 0.132 44.998 45.100 -0.390 0.000 0.620 163 G HN 0.460 nan 8.290 nan 0.000 0.511 164 L N 0.792 122.093 121.223 0.131 0.000 3.066 164 L HA 0.568 4.908 4.340 -0.000 0.000 0.265 164 L C 2.383 179.370 176.870 0.196 0.000 1.232 164 L CA 0.461 55.510 54.840 0.348 0.000 1.031 164 L CB 0.498 42.724 42.059 0.279 0.000 1.379 164 L HN 0.289 nan 8.230 nan 0.000 0.563 165 A N 0.476 123.313 122.820 0.029 0.000 2.019 165 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 165 A C 2.380 179.867 177.584 -0.162 0.000 1.164 165 A CA 1.987 53.980 52.037 -0.072 0.000 0.644 165 A CB -0.312 18.620 19.000 -0.113 0.000 0.805 165 A HN 0.521 nan 8.150 nan 0.000 0.449 166 S N -1.630 113.954 115.700 -0.193 0.000 2.515 166 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 166 S C 1.032 175.338 174.600 -0.489 0.000 0.987 166 S CA 0.737 58.688 58.200 -0.413 0.000 0.936 166 S CB -0.534 62.380 63.200 -0.476 0.000 0.766 166 S HN 0.403 nan 8.310 nan 0.000 0.528 167 F N 1.900 121.784 119.950 -0.110 0.000 2.695 167 F HA 0.323 4.850 4.527 -0.000 0.000 0.303 167 F C 0.707 176.488 175.800 -0.033 0.000 1.091 167 F CA -0.214 57.789 58.000 0.004 0.000 1.300 167 F CB 0.127 39.188 39.000 0.102 0.000 1.071 167 F HN 0.031 nan 8.300 nan 0.000 0.578 168 T N 1.065 115.570 114.554 -0.081 0.000 2.767 168 T HA 0.354 4.704 4.350 -0.000 0.000 0.284 168 T C -0.756 173.732 174.700 -0.352 0.000 0.973 168 T CA -0.120 61.935 62.100 -0.076 0.000 0.996 168 T CB 0.498 69.337 68.868 -0.047 0.000 0.927 168 T HN -0.184 nan 8.240 nan 0.000 0.456 169 F N 4.621 124.541 119.950 -0.051 0.000 2.366 169 F HA 0.309 4.836 4.527 -0.000 0.000 0.357 169 F C -1.300 174.437 175.800 -0.105 0.000 1.107 169 F CA -2.536 55.399 58.000 -0.108 0.000 1.208 169 F CB 1.087 39.985 39.000 -0.170 0.000 1.464 169 F HN 0.390 nan 8.300 nan 0.000 0.501 170 P HA -0.153 nan 4.420 nan 0.000 0.219 170 P C 0.947 178.242 177.300 -0.008 0.000 1.146 170 P CA 1.157 64.254 63.100 -0.004 0.000 0.808 170 P CB 0.311 31.993 31.700 -0.030 0.000 0.779 171 S N -0.550 115.139 115.700 -0.019 0.000 2.701 171 S HA 0.172 4.642 4.470 -0.000 0.000 0.220 171 S C 0.925 175.479 174.600 -0.077 0.000 0.954 171 S CA 0.117 58.293 58.200 -0.040 0.000 0.936 171 S CB -0.462 62.708 63.200 -0.050 0.000 0.777 171 S HN 0.166 nan 8.310 nan 0.000 0.518 172 I N 1.339 121.865 120.570 -0.074 0.000 2.439 172 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 172 I C -0.033 176.054 176.117 -0.050 0.000 1.021 172 I CA -0.483 60.738 61.300 -0.132 0.000 1.091 172 I CB 1.943 39.759 38.000 -0.306 0.000 1.242 172 I HN -0.088 nan 8.210 nan 0.000 0.439 173 D N 3.447 123.834 120.400 -0.021 0.000 2.149 173 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 173 D C 0.526 176.826 176.300 0.001 0.000 0.972 173 D CA 1.470 55.469 54.000 -0.001 0.000 0.835 173 D CB 0.315 41.121 40.800 0.010 0.000 0.966 173 D HN 0.404 nan 8.370 nan 0.000 0.476 174 N N -0.177 118.527 118.700 0.006 0.000 2.581 174 N HA 0.078 4.818 4.740 -0.000 0.000 0.279 174 N C -2.190 173.331 175.510 0.018 0.000 1.124 174 N CA -1.402 51.654 53.050 0.010 0.000 0.833 174 N CB 2.447 40.946 38.487 0.020 0.000 1.338 174 N HN -0.243 nan 8.380 nan 0.000 0.533 175 P HA -0.155 nan 4.420 nan 0.000 0.215 175 P C 1.148 178.460 177.300 0.019 0.000 1.157 175 P CA 1.641 64.713 63.100 -0.047 0.000 0.874 175 P CB 0.208 31.845 31.700 -0.106 0.000 0.790 176 T N 0.098 114.658 114.554 0.009 0.000 2.720 176 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 176 T C 1.956 176.669 174.700 0.022 0.000 1.037 176 T CA 1.924 64.032 62.100 0.013 0.000 1.144 176 T CB -0.476 68.395 68.868 0.006 0.000 0.864 176 T HN 0.154 nan 8.240 nan 0.000 0.444 177 K N 0.387 120.805 120.400 0.031 0.000 2.025 177 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 177 K C 1.838 178.451 176.600 0.021 0.000 1.049 177 K CA 0.958 57.260 56.287 0.025 0.000 0.933 177 K CB -0.479 32.041 32.500 0.033 0.000 0.714 177 K HN 0.280 nan 8.250 nan 0.000 0.438 178 F N 1.457 121.356 119.950 -0.085 0.000 2.161 178 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 178 F C 1.583 177.330 175.800 -0.089 0.000 1.089 178 F CA 1.601 59.526 58.000 -0.126 0.000 1.282 178 F CB 0.098 38.976 39.000 -0.203 0.000 1.010 178 F HN -0.071 nan 8.300 nan 0.000 0.485 179 K N -0.342 120.053 120.400 -0.009 0.000 2.097 179 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 179 K C 2.150 178.736 176.600 -0.024 0.000 1.050 179 K CA 1.243 57.522 56.287 -0.014 0.000 0.938 179 K CB -0.193 32.326 32.500 0.031 0.000 0.718 179 K HN 0.223 nan 8.250 nan 0.000 0.442 180 Q N 0.421 120.197 119.800 -0.041 0.000 2.124 180 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 180 Q C 2.174 178.130 176.000 -0.074 0.000 0.977 180 Q CA 1.058 56.842 55.803 -0.031 0.000 0.850 180 Q CB -0.260 28.464 28.738 -0.024 0.000 0.901 180 Q HN 0.240 nan 8.270 nan 0.000 0.429 181 L N -0.443 120.676 121.223 -0.173 0.000 2.093 181 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 181 L C 2.145 178.884 176.870 -0.220 0.000 1.085 181 L CA 1.639 56.348 54.840 -0.219 0.000 0.755 181 L CB -0.798 41.055 42.059 -0.343 0.000 0.904 181 L HN 0.132 nan 8.230 nan 0.000 0.435 182 Y N 0.218 120.249 120.300 -0.449 0.000 2.242 182 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 182 Y C 2.653 178.518 175.900 -0.058 0.000 1.137 182 Y CA 1.685 59.626 58.100 -0.264 0.000 1.181 182 Y CB -0.017 38.284 38.460 -0.264 0.000 0.989 182 Y HN 0.143 nan 8.280 nan 0.000 0.527 183 R N -0.339 120.223 120.500 0.104 0.000 2.075 183 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 183 R C 2.507 178.796 176.300 -0.017 0.000 1.126 183 R CA 1.032 57.176 56.100 0.074 0.000 0.963 183 R CB -0.636 29.712 30.300 0.080 0.000 0.858 183 R HN 0.399 nan 8.270 nan 0.000 0.435 184 A N 1.724 124.521 122.820 -0.038 0.000 1.883 184 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 184 A C 1.173 178.716 177.584 -0.069 0.000 1.186 184 A CA 1.009 53.018 52.037 -0.046 0.000 0.624 184 A CB -0.281 18.693 19.000 -0.044 0.000 0.822 184 A HN 0.076 nan 8.150 nan 0.000 0.444 188 T N 0.698 115.220 114.554 -0.053 0.000 3.051 188 T HA 0.241 4.591 4.350 -0.000 0.000 0.255 188 T C 0.467 175.141 174.700 -0.042 0.000 1.085 188 T CA 0.026 62.098 62.100 -0.047 0.000 1.109 188 T CB 0.259 69.091 68.868 -0.059 0.000 0.921 188 T HN -0.090 nan 8.240 nan 0.000 0.488 189 L N 2.987 124.183 121.223 -0.046 0.000 2.540 189 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 189 L C 0.540 177.402 176.870 -0.013 0.000 1.212 189 L CA 0.175 54.998 54.840 -0.029 0.000 0.893 189 L CB -0.040 42.006 42.059 -0.023 0.000 1.138 189 L HN 0.242 nan 8.230 nan 0.000 0.491 190 E N 5.822 126.019 120.200 -0.005 0.000 2.115 190 E HA 0.589 4.939 4.350 -0.000 0.000 0.282 190 E C -1.262 175.344 176.600 0.010 0.000 0.987 190 E CA -0.476 55.924 56.400 0.001 0.000 0.797 190 E CB 0.592 30.292 29.700 0.000 0.000 1.086 190 E HN 0.567 nan 8.360 nan 0.000 0.397 191 L N 1.262 122.492 121.223 0.011 0.000 2.653 191 L HA 0.511 4.851 4.340 -0.000 0.000 0.257 191 L C -0.218 176.662 176.870 0.017 0.000 0.969 191 L CA -1.106 53.745 54.840 0.018 0.000 0.869 191 L CB 1.471 43.545 42.059 0.024 0.000 1.439 191 L HN 0.510 nan 8.230 nan 0.000 0.414 192 T N -2.110 112.457 114.554 0.020 0.000 2.802 192 T HA 0.335 4.685 4.350 -0.000 0.000 0.305 192 T C -1.864 172.851 174.700 0.024 0.000 1.053 192 T CA -0.836 61.275 62.100 0.019 0.000 1.058 192 T CB 0.740 69.620 68.868 0.020 0.000 0.988 192 T HN 0.618 nan 8.240 nan 0.000 0.539 193 P HA -0.078 nan 4.420 nan 0.000 0.218 193 P C 1.601 178.930 177.300 0.049 0.000 1.148 193 P CA 0.745 63.861 63.100 0.027 0.000 0.822 193 P CB 0.072 31.779 31.700 0.012 0.000 0.784 194 E N -0.098 120.127 120.200 0.042 0.000 2.051 194 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 194 E C 1.849 178.504 176.600 0.092 0.000 0.991 194 E CA 1.333 57.771 56.400 0.064 0.000 0.799 194 E CB -0.428 29.295 29.700 0.038 0.000 0.748 194 E HN -0.006 nan 8.360 nan 0.000 0.449 195 V N 1.685 121.634 119.914 0.059 0.000 2.407 195 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 195 V C 2.633 178.753 176.094 0.045 0.000 1.055 195 V CA 2.052 64.382 62.300 0.049 0.000 1.049 195 V CB -0.552 31.296 31.823 0.041 0.000 0.662 195 V HN 0.261 nan 8.190 nan 0.000 0.455 196 K N -0.404 120.024 120.400 0.048 0.000 2.063 196 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 196 K C 2.328 178.952 176.600 0.040 0.000 1.048 196 K CA 1.824 58.132 56.287 0.034 0.000 0.928 196 K CB -0.365 32.154 32.500 0.032 0.000 0.713 196 K HN 0.662 nan 8.250 nan 0.000 0.442 197 H N 0.388 119.453 119.070 -0.008 0.000 2.353 197 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 197 H C 1.640 176.963 175.328 -0.008 0.000 1.090 197 H CA 1.255 57.298 56.048 -0.010 0.000 1.327 197 H CB 0.319 30.076 29.762 -0.009 0.000 1.383 197 H HN 0.118 nan 8.280 nan 0.000 0.508 198 R N 0.505 120.958 120.500 -0.078 0.000 2.152 198 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 198 R C 2.475 178.706 176.300 -0.115 0.000 1.117 198 R CA 0.680 56.708 56.100 -0.120 0.000 0.981 198 R CB -0.781 29.504 30.300 -0.026 0.000 0.870 198 R HN 0.275 nan 8.270 nan 0.000 0.451 199 V N 1.013 120.884 119.914 -0.072 0.000 2.323 199 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 199 V C 2.588 178.636 176.094 -0.077 0.000 1.041 199 V CA 2.272 64.546 62.300 -0.043 0.000 1.025 199 V CB -0.850 30.964 31.823 -0.016 0.000 0.656 199 V HN 0.462 nan 8.190 nan 0.000 0.451 200 T N -1.752 112.734 114.554 -0.113 0.000 2.833 200 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 200 T C 1.712 176.338 174.700 -0.122 0.000 1.054 200 T CA 1.679 63.715 62.100 -0.106 0.000 1.135 200 T CB -0.277 68.534 68.868 -0.094 0.000 0.869 200 T HN 0.378 nan 8.240 nan 0.000 0.466 201 E N 1.380 121.443 120.200 -0.228 0.000 2.150 201 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 201 E C 2.114 178.651 176.600 -0.106 0.000 0.985 201 E CA 0.994 57.268 56.400 -0.210 0.000 0.814 201 E CB -0.293 29.197 29.700 -0.351 0.000 0.752 201 E HN 0.647 nan 8.360 nan 0.000 0.466 202 E N -0.588 119.558 120.200 -0.089 0.000 2.285 202 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 202 E C 1.584 178.122 176.600 -0.102 0.000 0.997 202 E CA 0.949 57.311 56.400 -0.063 0.000 0.845 202 E CB -0.181 29.507 29.700 -0.020 0.000 0.782 202 E HN 0.259 nan 8.360 nan 0.000 0.491 203 A N 0.538 123.341 122.820 -0.029 0.000 2.014 203 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 203 A C 1.924 179.627 177.584 0.198 0.000 1.163 203 A CA 1.137 53.227 52.037 0.089 0.000 0.652 203 A CB -0.200 18.941 19.000 0.236 0.000 0.808 203 A HN 0.143 nan 8.150 nan 0.000 0.449 204 K N -0.773 119.684 120.400 0.095 0.000 2.057 204 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 204 K C 2.039 178.685 176.600 0.076 0.000 1.050 204 K CA 1.663 58.004 56.287 0.089 0.000 0.935 204 K CB -0.381 32.122 32.500 0.005 0.000 0.715 204 K HN 0.398 nan 8.250 nan 0.000 0.439 205 T N 1.264 115.820 114.554 0.005 0.000 2.720 205 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 205 T C 1.953 176.605 174.700 -0.080 0.000 1.037 205 T CA 1.489 63.574 62.100 -0.026 0.000 1.144 205 T CB -0.280 68.576 68.868 -0.020 0.000 0.864 205 T HN 0.344 nan 8.240 nan 0.000 0.444 206 A N 0.781 123.514 122.820 -0.144 0.000 1.877 206 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 206 A C 1.998 179.448 177.584 -0.223 0.000 1.186 206 A CA 1.408 53.281 52.037 -0.273 0.000 0.620 206 A CB -1.062 17.693 19.000 -0.407 0.000 0.822 206 A HN 0.466 nan 8.150 nan 0.000 0.443 207 F N 0.096 119.964 119.950 -0.137 0.000 2.134 207 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 207 F C 2.144 177.866 175.800 -0.130 0.000 1.097 207 F CA 1.487 59.432 58.000 -0.091 0.000 1.264 207 F CB -0.346 38.642 39.000 -0.019 0.000 1.001 207 F HN 0.098 nan 8.300 nan 0.000 0.479 208 L N -0.666 120.593 121.223 0.060 0.000 2.131 208 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 208 L C 2.285 179.073 176.870 -0.136 0.000 1.092 208 L CA 1.014 55.843 54.840 -0.020 0.000 0.759 208 L CB -0.708 41.342 42.059 -0.014 0.000 0.903 208 L HN 0.198 nan 8.230 nan 0.000 0.435 209 L N -0.553 120.508 121.223 -0.269 0.000 2.141 209 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 209 L C 2.361 178.952 176.870 -0.465 0.000 1.094 209 L CA 0.962 55.533 54.840 -0.448 0.000 0.763 209 L CB -0.513 40.994 42.059 -0.919 0.000 0.908 209 L HN 0.374 nan 8.230 nan 0.000 0.437 210 N N 0.170 118.597 118.700 -0.456 0.000 2.171 210 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 210 N C 1.967 177.020 175.510 -0.761 0.000 1.021 210 N CA 1.210 53.929 53.050 -0.553 0.000 0.854 210 N CB 0.069 38.317 38.487 -0.399 0.000 0.994 210 N HN 0.297 nan 8.380 nan 0.000 0.426 211 I N 1.870 122.263 120.570 -0.295 0.000 2.099 211 I HA -0.260 3.910 4.170 -0.000 0.000 0.239 211 I C 2.176 178.233 176.117 -0.099 0.000 1.066 211 I CA 1.355 62.620 61.300 -0.058 0.000 1.324 211 I CB -0.305 37.732 38.000 0.060 0.000 1.037 211 I HN 0.107 nan 8.210 nan 0.000 0.401 212 E N 0.398 120.526 120.200 -0.120 0.000 2.130 212 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 212 E C 2.041 178.574 176.600 -0.111 0.000 0.998 212 E CA 1.435 57.778 56.400 -0.095 0.000 0.806 212 E CB -0.192 29.442 29.700 -0.110 0.000 0.738 212 E HN 0.308 nan 8.360 nan 0.000 0.459 213 L N -0.065 121.029 121.223 -0.215 0.000 2.093 213 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 213 L C 1.665 178.453 176.870 -0.136 0.000 1.085 213 L CA 1.629 56.350 54.840 -0.197 0.000 0.755 213 L CB -0.298 41.615 42.059 -0.243 0.000 0.904 213 L HN 0.023 nan 8.230 nan 0.000 0.435 214 F N 0.302 120.253 119.950 0.001 0.000 2.259 214 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 214 F C 2.428 178.232 175.800 0.006 0.000 1.088 214 F CA 0.957 58.948 58.000 -0.014 0.000 1.358 214 F CB -0.943 38.144 39.000 0.145 0.000 1.040 214 F HN 0.218 nan 8.300 nan 0.000 0.505 215 E N 0.063 120.374 120.200 0.185 0.000 2.106 215 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 215 E C 2.058 178.697 176.600 0.064 0.000 0.984 215 E CA 1.134 57.608 56.400 0.122 0.000 0.806 215 E CB -0.262 29.485 29.700 0.079 0.000 0.750 215 E HN 0.506 nan 8.360 nan 0.000 0.458 216 E N 1.171 121.385 120.200 0.024 0.000 2.047 216 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 216 E C 2.194 178.791 176.600 -0.004 0.000 0.987 216 E CA 0.644 57.044 56.400 -0.000 0.000 0.799 216 E CB 0.046 29.732 29.700 -0.023 0.000 0.752 216 E HN 0.193 nan 8.360 nan 0.000 0.449 217 L N 0.610 121.815 121.223 -0.030 0.000 2.046 217 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 217 L C 2.825 179.672 176.870 -0.038 0.000 1.077 217 L CA 1.204 55.995 54.840 -0.080 0.000 0.747 217 L CB -0.537 41.383 42.059 -0.232 0.000 0.896 217 L HN 0.230 nan 8.230 nan 0.000 0.432 218 Q N 0.561 120.373 119.800 0.021 0.000 2.124 218 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 218 Q C 2.185 178.231 176.000 0.076 0.000 0.977 218 Q CA 2.080 57.950 55.803 0.113 0.000 0.850 218 Q CB -0.231 28.617 28.738 0.184 0.000 0.901 218 Q HN 0.431 nan 8.270 nan 0.000 0.429 219 A N 0.029 122.880 122.820 0.053 0.000 1.898 219 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 219 A C 2.123 179.726 177.584 0.030 0.000 1.181 219 A CA 1.349 53.409 52.037 0.039 0.000 0.620 219 A CB -0.733 18.283 19.000 0.026 0.000 0.819 219 A HN 0.451 nan 8.150 nan 0.000 0.442 220 L N -0.665 120.571 121.223 0.022 0.000 2.046 220 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 220 L C 2.557 179.444 176.870 0.029 0.000 1.077 220 L CA 1.044 55.896 54.840 0.020 0.000 0.747 220 L CB -0.505 41.562 42.059 0.012 0.000 0.896 220 L HN 0.383 nan 8.230 nan 0.000 0.432 221 L N -0.469 120.776 121.223 0.037 0.000 2.056 221 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 221 L C 1.287 178.187 176.870 0.049 0.000 1.078 221 L CA 0.785 55.655 54.840 0.049 0.000 0.749 221 L CB -0.907 41.198 42.059 0.077 0.000 0.901 221 L HN 0.368 nan 8.230 nan 0.000 0.433 222 T N -0.426 114.159 114.554 0.051 0.000 2.833 222 T HA 0.240 4.590 4.350 -0.000 0.000 0.254 222 T C -0.152 174.568 174.700 0.034 0.000 0.972 222 T CA 0.126 62.252 62.100 0.044 0.000 1.246 222 T CB 0.119 69.014 68.868 0.044 0.000 0.949 222 T HN 0.321 nan 8.240 nan 0.000 0.567 223 E N 0.000 120.219 120.200 0.032 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 223 E CA 0.000 56.416 56.400 0.026 0.000 0.976 223 E CB 0.000 29.716 29.700 0.026 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440