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 3efb_1_D DATA FIRST_RESID 10 DATA SEQUENCE NENLWLEQQL KQKFGLKDVV VVSGXXEDEE TQLAXXGLHG AQLLDRLLEP DATA SEQUENCE GDIVGFSWGR AVSALVENLP QAGQSRQLIC VPIIGGPSGK LESRYHVNTL DATA SEQUENCE TYSAAAKLKG ESHLADFPAL LDNPLIRNGI XQSQHFKTIS AYWDNLDIAL DATA SEQUENCE VGIGSPXXXX XXNWHAFYGG EESDDLNARQ VAGDICSRFF DIHGAXVETN DATA SEQUENCE XSEKTLSIEX NKLKQARYSI GIAXSEEKYS GIIGALRGKY INCLVTNSST DATA SEQUENCE AELLLK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.554 175.510 0.073 0.000 1.280 10 N CA 0.000 53.071 53.050 0.036 0.000 0.885 10 N CB 0.000 38.497 38.487 0.017 0.000 1.341 11 E N 1.138 121.377 120.200 0.066 0.000 2.153 11 E HA -0.005 4.343 4.350 -0.004 0.000 0.194 11 E C 1.087 177.799 176.600 0.187 0.000 0.988 11 E CA 1.898 58.370 56.400 0.121 0.000 0.811 11 E CB -0.169 29.575 29.700 0.072 0.000 0.746 11 E HN 0.366 nan 8.360 nan 0.000 0.466 12 N N 0.345 119.107 118.700 0.103 0.000 2.104 12 N HA -0.167 4.571 4.740 -0.004 0.000 0.190 12 N C 1.832 177.387 175.510 0.075 0.000 1.024 12 N CA 1.281 54.375 53.050 0.072 0.000 0.853 12 N CB -0.307 38.184 38.487 0.008 0.000 1.008 12 N HN 0.279 nan 8.380 nan 0.000 0.424 13 L N -1.162 120.110 121.223 0.082 0.000 2.083 13 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 13 L C 2.323 179.260 176.870 0.112 0.000 1.083 13 L CA 0.986 55.868 54.840 0.071 0.000 0.752 13 L CB -0.359 41.740 42.059 0.067 0.000 0.899 13 L HN 0.286 nan 8.230 nan 0.000 0.433 14 W N 0.239 121.536 121.300 -0.005 0.000 2.388 14 W HA -0.184 4.473 4.660 -0.004 0.000 0.294 14 W C 2.168 178.691 176.519 0.008 0.000 1.212 14 W CA 0.760 58.105 57.345 0.001 0.000 1.271 14 W CB -0.007 29.453 29.460 0.000 0.000 1.126 14 W HN -0.034 nan 8.180 nan 0.000 0.535 15 L N 1.248 122.514 121.223 0.071 0.000 2.093 15 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 15 L C 2.461 179.234 176.870 -0.161 0.000 1.085 15 L CA 2.431 57.205 54.840 -0.111 0.000 0.755 15 L CB -1.494 40.615 42.059 0.083 0.000 0.904 15 L HN 0.277 nan 8.230 nan 0.000 0.435 16 E N -1.003 119.148 120.200 -0.081 0.000 2.051 16 E HA -0.303 4.045 4.350 -0.004 0.000 0.192 16 E C 2.126 178.657 176.600 -0.115 0.000 0.991 16 E CA 1.513 57.870 56.400 -0.071 0.000 0.799 16 E CB -0.193 29.485 29.700 -0.037 0.000 0.748 16 E HN 0.598 nan 8.360 nan 0.000 0.449 17 Q N -0.413 119.288 119.800 -0.163 0.000 2.084 17 Q HA -0.216 4.122 4.340 -0.004 0.000 0.202 17 Q C 2.289 178.133 176.000 -0.261 0.000 0.978 17 Q CA 1.477 57.170 55.803 -0.183 0.000 0.844 17 Q CB 0.075 28.710 28.738 -0.172 0.000 0.898 17 Q HN 0.351 nan 8.270 nan 0.000 0.426 18 Q N 0.213 119.741 119.800 -0.453 0.000 2.119 18 Q HA -0.107 4.231 4.340 -0.004 0.000 0.201 18 Q C 2.274 178.134 176.000 -0.233 0.000 0.972 18 Q CA 0.930 56.459 55.803 -0.456 0.000 0.847 18 Q CB -0.192 28.082 28.738 -0.773 0.000 0.903 18 Q HN 0.451 nan 8.270 nan 0.000 0.433 19 L N 0.520 121.663 121.223 -0.134 0.000 2.017 19 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 19 L C 2.476 179.397 176.870 0.084 0.000 1.073 19 L CA 1.212 56.091 54.840 0.065 0.000 0.745 19 L CB -0.343 41.766 42.059 0.083 0.000 0.894 19 L HN 0.168 nan 8.230 nan 0.000 0.432 20 K N -0.367 120.032 120.400 -0.002 0.000 2.044 20 K HA -0.266 4.052 4.320 -0.004 0.000 0.210 20 K C 2.192 178.780 176.600 -0.021 0.000 1.049 20 K CA 1.776 58.062 56.287 -0.000 0.000 0.927 20 K CB -0.122 32.360 32.500 -0.031 0.000 0.713 20 K HN 0.388 nan 8.250 nan 0.000 0.443 21 Q N 0.117 119.870 119.800 -0.078 0.000 2.083 21 Q HA -0.127 4.210 4.340 -0.004 0.000 0.198 21 Q C 2.130 178.039 176.000 -0.152 0.000 0.969 21 Q CA 1.111 56.853 55.803 -0.101 0.000 0.838 21 Q CB 0.009 28.676 28.738 -0.120 0.000 0.900 21 Q HN 0.212 nan 8.270 nan 0.000 0.436 22 K N 0.233 120.489 120.400 -0.239 0.000 2.026 22 K HA -0.117 4.201 4.320 -0.004 0.000 0.208 22 K C 0.903 177.156 176.600 -0.579 0.000 1.048 22 K CA 1.210 57.202 56.287 -0.492 0.000 0.929 22 K CB 0.109 32.144 32.500 -0.775 0.000 0.713 22 K HN 0.084 nan 8.250 nan 0.000 0.439 23 F N -0.145 119.766 119.950 -0.065 0.000 2.639 23 F HA 0.310 4.835 4.527 -0.003 0.000 0.302 23 F C 0.959 176.721 175.800 -0.063 0.000 1.097 23 F CA 0.128 58.089 58.000 -0.065 0.000 1.294 23 F CB 0.899 39.857 39.000 -0.070 0.000 1.027 23 F HN 0.192 nan 8.300 nan 0.000 0.550 24 G N 1.738 110.568 108.800 0.050 0.000 2.305 24 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.287 24 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.287 24 G C 0.082 175.006 174.900 0.040 0.000 1.036 24 G CA -0.079 45.035 45.100 0.024 0.000 0.887 24 G HN 0.335 nan 8.290 nan 0.000 0.505 25 L N -1.407 119.852 121.223 0.059 0.000 2.418 25 L HA 0.445 4.783 4.340 -0.004 0.000 0.265 25 L C 1.735 178.627 176.870 0.037 0.000 1.143 25 L CA -0.808 54.059 54.840 0.046 0.000 0.809 25 L CB 0.817 42.902 42.059 0.043 0.000 1.124 25 L HN 0.018 nan 8.230 nan 0.000 0.456 26 K N 0.181 120.615 120.400 0.056 0.000 2.062 26 K HA 0.048 4.365 4.320 -0.004 0.000 0.205 26 K C -0.088 176.522 176.600 0.017 0.000 1.051 26 K CA 1.236 57.571 56.287 0.079 0.000 0.941 26 K CB 0.231 32.857 32.500 0.209 0.000 0.719 26 K HN 0.538 nan 8.250 nan 0.000 0.440 27 D N -1.192 119.196 120.400 -0.020 0.000 2.736 27 D HA 0.305 4.943 4.640 -0.004 0.000 0.223 27 D C -1.464 174.809 176.300 -0.046 0.000 1.231 27 D CA -0.443 53.522 54.000 -0.058 0.000 0.818 27 D CB 2.625 43.345 40.800 -0.134 0.000 1.587 27 D HN -0.291 nan 8.370 nan 0.000 0.463 28 V N 1.100 120.990 119.914 -0.041 0.000 2.888 28 V HA 0.444 4.562 4.120 -0.004 0.000 0.309 28 V C -0.490 175.585 176.094 -0.031 0.000 1.114 28 V CA -0.779 61.501 62.300 -0.033 0.000 0.940 28 V CB 2.392 34.200 31.823 -0.025 0.000 1.021 28 V HN 0.338 nan 8.190 nan 0.000 0.426 29 V N 4.181 124.082 119.914 -0.022 0.000 2.487 29 V HA 0.611 4.729 4.120 -0.004 0.000 0.298 29 V C -0.650 175.437 176.094 -0.012 0.000 1.028 29 V CA -0.508 61.782 62.300 -0.016 0.000 0.860 29 V CB 2.103 33.933 31.823 0.013 0.000 0.991 29 V HN 0.620 nan 8.190 nan 0.000 0.427 30 V N 5.963 125.862 119.914 -0.026 0.000 2.443 30 V HA 0.527 4.645 4.120 -0.004 0.000 0.293 30 V C -0.208 175.867 176.094 -0.032 0.000 1.021 30 V CA -0.592 61.701 62.300 -0.012 0.000 0.848 30 V CB 2.038 33.863 31.823 0.003 0.000 0.998 30 V HN 0.738 nan 8.190 nan 0.000 0.424 31 V N 2.391 122.301 119.914 -0.006 0.000 2.850 31 V HA 0.687 4.805 4.120 -0.004 0.000 0.315 31 V C 0.728 176.833 176.094 0.019 0.000 1.064 31 V CA 0.049 62.343 62.300 -0.009 0.000 0.979 31 V CB 1.789 33.650 31.823 0.064 0.000 1.039 31 V HN 0.646 nan 8.190 nan 0.000 0.452 32 S N 1.853 117.565 115.700 0.020 0.000 2.303 32 S HA 0.449 4.917 4.470 -0.004 0.000 0.207 32 S C 1.145 175.768 174.600 0.037 0.000 1.025 32 S CA 0.916 59.133 58.200 0.029 0.000 0.953 32 S CB -0.800 62.415 63.200 0.025 0.000 0.932 32 S HN 2.173 nan 8.310 nan 0.000 0.472 37 D N 0.393 120.806 120.400 0.021 0.000 2.414 37 D HA 0.009 4.647 4.640 -0.004 0.000 0.251 37 D C 0.443 176.757 176.300 0.022 0.000 1.252 37 D CA 0.374 54.386 54.000 0.020 0.000 0.999 37 D CB 1.194 42.007 40.800 0.020 0.000 1.093 37 D HN 0.357 nan 8.370 nan 0.000 0.515 38 E N 0.331 120.544 120.200 0.021 0.000 2.045 38 E HA -0.102 4.245 4.350 -0.004 0.000 0.190 38 E C 1.425 178.039 176.600 0.024 0.000 0.968 38 E CA 0.568 56.981 56.400 0.021 0.000 0.813 38 E CB 0.004 29.715 29.700 0.017 0.000 0.780 38 E HN 0.550 nan 8.360 nan 0.000 0.455 39 E N -0.296 119.918 120.200 0.024 0.000 2.358 39 E HA -0.061 4.287 4.350 -0.004 0.000 0.195 39 E C 1.534 178.152 176.600 0.030 0.000 1.010 39 E CA 0.725 57.141 56.400 0.027 0.000 0.856 39 E CB 0.260 29.978 29.700 0.030 0.000 0.795 39 E HN 0.129 nan 8.360 nan 0.000 0.504 40 T N 0.718 115.290 114.554 0.029 0.000 2.732 40 T HA -0.130 4.218 4.350 -0.004 0.000 0.261 40 T C 1.732 176.454 174.700 0.037 0.000 1.040 40 T CA 0.973 63.092 62.100 0.031 0.000 1.145 40 T CB -0.083 68.803 68.868 0.029 0.000 0.866 40 T HN 0.231 nan 8.240 nan 0.000 0.427 41 Q N 0.160 119.983 119.800 0.038 0.000 2.135 41 Q HA -0.093 4.245 4.340 -0.004 0.000 0.204 41 Q C 2.306 178.335 176.000 0.049 0.000 0.981 41 Q CA 1.048 56.879 55.803 0.046 0.000 0.856 41 Q CB -0.327 28.436 28.738 0.041 0.000 0.902 41 Q HN 0.292 nan 8.270 nan 0.000 0.425 42 L N 0.520 121.767 121.223 0.040 0.000 2.056 42 L HA -0.010 4.328 4.340 -0.004 0.000 0.207 42 L C 1.050 177.945 176.870 0.041 0.000 1.078 42 L CA 1.146 56.010 54.840 0.039 0.000 0.749 42 L CB -0.872 41.204 42.059 0.029 0.000 0.901 42 L HN 0.055 nan 8.230 nan 0.000 0.433 47 L N 1.250 122.434 121.223 -0.065 0.000 1.994 47 L HA 0.139 4.477 4.340 -0.004 0.000 0.208 47 L C 2.331 179.085 176.870 -0.193 0.000 1.071 47 L CA 2.547 57.284 54.840 -0.170 0.000 0.745 47 L CB -0.797 41.077 42.059 -0.310 0.000 0.892 47 L HN 0.329 nan 8.230 nan 0.000 0.431 48 H N -0.844 118.235 119.070 0.015 0.000 2.470 48 H HA 0.107 4.661 4.556 -0.004 0.000 0.289 48 H C 2.084 177.414 175.328 0.003 0.000 1.033 48 H CA 1.011 57.064 56.048 0.009 0.000 1.331 48 H CB -0.422 29.345 29.762 0.008 0.000 1.414 48 H HN 0.540 nan 8.280 nan 0.000 0.545 49 G N 0.671 109.532 108.800 0.103 0.000 2.408 49 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.217 49 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.217 49 G C 1.971 176.893 174.900 0.037 0.000 1.150 49 G CA 0.841 45.976 45.100 0.057 0.000 0.776 49 G HN 0.466 nan 8.290 nan 0.000 0.542 50 A N 0.550 123.389 122.820 0.032 0.000 1.930 50 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 50 A C 2.320 179.915 177.584 0.019 0.000 1.175 50 A CA 1.807 53.862 52.037 0.029 0.000 0.627 50 A CB -0.380 18.630 19.000 0.018 0.000 0.815 50 A HN 0.446 nan 8.150 nan 0.000 0.443 51 Q N -0.971 118.839 119.800 0.016 0.000 2.084 51 Q HA -0.178 4.159 4.340 -0.004 0.000 0.202 51 Q C 2.093 178.099 176.000 0.011 0.000 0.978 51 Q CA 1.480 57.296 55.803 0.021 0.000 0.844 51 Q CB -0.405 28.362 28.738 0.047 0.000 0.898 51 Q HN 0.597 nan 8.270 nan 0.000 0.426 52 L N 0.788 122.016 121.223 0.008 0.000 1.970 52 L HA -0.189 4.149 4.340 -0.004 0.000 0.212 52 L C 2.137 178.973 176.870 -0.057 0.000 1.071 52 L CA 1.523 56.342 54.840 -0.034 0.000 0.751 52 L CB -0.800 41.233 42.059 -0.043 0.000 0.889 52 L HN 0.247 nan 8.230 nan 0.000 0.432 53 L N -0.160 121.043 121.223 -0.033 0.000 2.043 53 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 53 L C 2.066 178.929 176.870 -0.011 0.000 1.075 53 L CA 2.346 57.169 54.840 -0.027 0.000 0.752 53 L CB -1.083 40.986 42.059 0.016 0.000 0.891 53 L HN 0.493 nan 8.230 nan 0.000 0.432 54 D N -1.240 119.161 120.400 0.002 0.000 2.219 54 D HA -0.200 4.438 4.640 -0.004 0.000 0.205 54 D C 2.359 178.661 176.300 0.003 0.000 0.970 54 D CA 0.916 54.922 54.000 0.011 0.000 0.851 54 D CB 0.018 40.826 40.800 0.013 0.000 0.943 54 D HN 0.357 nan 8.370 nan 0.000 0.488 55 R N -0.601 119.891 120.500 -0.014 0.000 2.127 55 R HA 0.013 4.351 4.340 -0.004 0.000 0.217 55 R C 1.393 177.679 176.300 -0.024 0.000 1.074 55 R CA 0.417 56.508 56.100 -0.016 0.000 0.991 55 R CB -0.004 30.282 30.300 -0.025 0.000 0.895 55 R HN 0.119 nan 8.270 nan 0.000 0.450 56 L N 1.078 122.264 121.223 -0.062 0.000 2.313 56 L HA 0.147 4.485 4.340 -0.004 0.000 0.214 56 L C 0.592 177.508 176.870 0.077 0.000 1.119 56 L CA 0.873 55.667 54.840 -0.077 0.000 0.809 56 L CB -0.470 41.389 42.059 -0.333 0.000 0.933 56 L HN 0.148 nan 8.230 nan 0.000 0.449 57 L N 0.342 121.596 121.223 0.052 0.000 2.514 57 L HA -0.007 4.330 4.340 -0.004 0.000 0.280 57 L C 0.434 177.348 176.870 0.072 0.000 1.223 57 L CA 0.448 55.330 54.840 0.071 0.000 0.864 57 L CB 0.224 42.312 42.059 0.049 0.000 1.118 57 L HN 0.123 nan 8.230 nan 0.000 0.494 58 E N 2.982 123.225 120.200 0.072 0.000 2.266 58 E HA 0.381 4.728 4.350 -0.004 0.000 0.268 58 E C -2.384 174.243 176.600 0.045 0.000 0.879 58 E CA -2.202 54.232 56.400 0.056 0.000 0.762 58 E CB 1.744 31.477 29.700 0.056 0.000 1.199 58 E HN 0.213 nan 8.360 nan 0.000 0.422 59 P HA -0.028 nan 4.420 nan 0.000 0.263 59 P C 0.743 178.065 177.300 0.036 0.000 1.175 59 P CA 1.205 64.325 63.100 0.033 0.000 0.761 59 P CB 0.310 32.027 31.700 0.028 0.000 0.794 60 G N 1.815 110.639 108.800 0.040 0.000 2.179 60 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.260 60 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.260 60 G C 0.018 174.949 174.900 0.053 0.000 0.977 60 G CA -0.219 44.909 45.100 0.047 0.000 0.641 60 G HN 0.508 nan 8.290 nan 0.000 0.533 61 D N 0.403 120.832 120.400 0.048 0.000 2.493 61 D HA 0.267 4.905 4.640 -0.004 0.000 0.240 61 D C 1.194 177.526 176.300 0.054 0.000 1.142 61 D CA 0.274 54.303 54.000 0.048 0.000 0.872 61 D CB 0.423 41.252 40.800 0.047 0.000 1.173 61 D HN 0.389 nan 8.370 nan 0.000 0.467 62 I N 2.604 123.211 120.570 0.062 0.000 2.396 62 I HA 0.068 4.236 4.170 -0.004 0.000 0.289 62 I C -0.078 176.056 176.117 0.029 0.000 1.056 62 I CA -0.463 60.875 61.300 0.063 0.000 1.365 62 I CB 0.784 38.858 38.000 0.124 0.000 1.407 62 I HN -0.078 nan 8.210 nan 0.000 0.509 63 V N 5.818 125.738 119.914 0.010 0.000 2.417 63 V HA 0.615 4.732 4.120 -0.004 0.000 0.291 63 V C 0.537 176.526 176.094 -0.174 0.000 1.024 63 V CA -0.552 61.688 62.300 -0.101 0.000 0.861 63 V CB 1.431 33.207 31.823 -0.077 0.000 0.985 63 V HN 0.874 nan 8.190 nan 0.000 0.436 64 G N 3.284 111.895 108.800 -0.315 0.000 2.415 64 G HA2 0.734 4.692 3.960 -0.004 0.000 0.327 64 G HA3 0.734 4.692 3.960 -0.004 0.000 0.327 64 G C -1.390 173.228 174.900 -0.471 0.000 1.182 64 G CA -0.364 44.612 45.100 -0.205 0.000 0.924 64 G HN 0.406 nan 8.290 nan 0.000 0.470 65 F N 0.865 120.833 119.950 0.030 0.000 2.507 65 F HA 0.574 5.099 4.527 -0.003 0.000 0.325 65 F C 0.737 176.531 175.800 -0.009 0.000 1.116 65 F CA -0.648 57.367 58.000 0.026 0.000 0.930 65 F CB 2.538 41.578 39.000 0.067 0.000 1.146 65 F HN 0.495 nan 8.300 nan 0.000 0.447 66 S N 2.320 118.081 115.700 0.101 0.000 2.666 66 S HA 0.538 5.006 4.470 -0.004 0.000 0.279 66 S C -0.752 173.934 174.600 0.144 0.000 1.149 66 S CA -0.554 57.622 58.200 -0.040 0.000 1.020 66 S CB 0.498 63.591 63.200 -0.178 0.000 1.127 66 S HN 0.529 nan 8.310 nan 0.000 0.537 67 W N 0.042 121.385 121.300 0.072 0.000 2.353 67 W HA 0.809 5.468 4.660 -0.002 0.000 0.377 67 W C 0.256 176.836 176.519 0.102 0.000 1.375 67 W CA -0.635 56.772 57.345 0.102 0.000 1.503 67 W CB -1.042 28.461 29.460 0.071 0.000 1.345 67 W HN 1.166 nan 8.180 nan 0.000 0.683 68 G N 0.025 109.116 108.800 0.484 0.000 2.555 68 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.686 68 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.686 68 G C 0.098 174.998 174.900 0.000 0.000 1.275 68 G CA -0.318 44.924 45.100 0.236 0.000 0.871 68 G HN 0.843 nan 8.290 nan 0.000 0.603 69 R N 0.304 120.590 120.500 -0.356 0.000 2.103 69 R HA 0.037 4.375 4.340 -0.004 0.000 0.242 69 R C 3.144 179.380 176.300 -0.106 0.000 1.142 69 R CA 3.521 59.322 56.100 -0.499 0.000 0.960 69 R CB -0.719 29.304 30.300 -0.462 0.000 0.858 69 R HN 1.219 nan 8.270 nan 0.000 0.439 70 A N -0.688 122.121 122.820 -0.018 0.000 1.873 70 A HA -0.075 4.243 4.320 -0.004 0.000 0.215 70 A C 2.262 179.893 177.584 0.079 0.000 1.186 70 A CA 1.580 53.640 52.037 0.037 0.000 0.616 70 A CB -0.630 18.401 19.000 0.051 0.000 0.823 70 A HN 0.162 nan 8.150 nan 0.000 0.442 71 V N -0.124 119.860 119.914 0.117 0.000 2.407 71 V HA -0.210 3.907 4.120 -0.004 0.000 0.248 71 V C 2.794 178.989 176.094 0.169 0.000 1.055 71 V CA 2.227 64.625 62.300 0.164 0.000 1.049 71 V CB -0.783 31.171 31.823 0.218 0.000 0.662 71 V HN 0.668 nan 8.190 nan 0.000 0.455 72 S N 0.121 115.924 115.700 0.171 0.000 2.359 72 S HA -0.222 4.245 4.470 -0.004 0.000 0.224 72 S C 2.192 176.877 174.600 0.142 0.000 1.035 72 S CA 1.710 60.028 58.200 0.197 0.000 1.018 72 S CB -0.370 63.040 63.200 0.350 0.000 0.876 72 S HN 0.626 nan 8.310 nan 0.000 0.448 73 A N 1.374 124.261 122.820 0.112 0.000 1.917 73 A HA -0.066 4.251 4.320 -0.004 0.000 0.219 73 A C 2.284 179.910 177.584 0.070 0.000 1.182 73 A CA 1.761 53.847 52.037 0.082 0.000 0.633 73 A CB -0.914 18.123 19.000 0.061 0.000 0.819 73 A HN 0.633 nan 8.150 nan 0.000 0.448 74 L N -0.483 120.790 121.223 0.083 0.000 2.027 74 L HA -0.107 4.231 4.340 -0.004 0.000 0.206 74 L C 2.418 179.337 176.870 0.082 0.000 1.074 74 L CA 1.426 56.315 54.840 0.081 0.000 0.745 74 L CB -0.217 41.904 42.059 0.104 0.000 0.898 74 L HN 0.202 nan 8.230 nan 0.000 0.433 75 V N 0.257 120.229 119.914 0.097 0.000 2.287 75 V HA -0.305 3.813 4.120 -0.004 0.000 0.248 75 V C 2.380 178.487 176.094 0.022 0.000 1.053 75 V CA 2.175 64.505 62.300 0.050 0.000 1.027 75 V CB -0.664 31.154 31.823 -0.008 0.000 0.646 75 V HN 0.507 nan 8.190 nan 0.000 0.447 76 E N 0.101 120.323 120.200 0.036 0.000 2.267 76 E HA -0.231 4.117 4.350 -0.004 0.000 0.197 76 E C 1.432 178.039 176.600 0.012 0.000 0.998 76 E CA 1.472 57.887 56.400 0.024 0.000 0.830 76 E CB -0.223 29.503 29.700 0.043 0.000 0.751 76 E HN 0.672 nan 8.360 nan 0.000 0.491 77 N N -0.244 118.465 118.700 0.014 0.000 2.230 77 N HA 0.124 4.862 4.740 -0.004 0.000 0.202 77 N C -0.443 175.064 175.510 -0.005 0.000 1.119 77 N CA -0.190 52.858 53.050 -0.003 0.000 0.851 77 N CB 0.483 38.961 38.487 -0.016 0.000 0.990 77 N HN -0.032 nan 8.380 nan 0.000 0.497 78 L N 2.089 123.315 121.223 0.006 0.000 2.499 78 L HA 0.172 4.509 4.340 -0.004 0.000 0.273 78 L C -1.909 174.958 176.870 -0.004 0.000 1.195 78 L CA -1.542 53.303 54.840 0.009 0.000 0.882 78 L CB 0.249 42.318 42.059 0.018 0.000 1.133 78 L HN -0.080 nan 8.230 nan 0.000 0.483 79 P HA -0.026 nan 4.420 nan 0.000 0.267 79 P C -0.923 176.370 177.300 -0.010 0.000 1.200 79 P CA -0.379 62.716 63.100 -0.008 0.000 0.772 79 P CB 0.432 32.130 31.700 -0.004 0.000 0.855 80 Q N 2.120 121.911 119.800 -0.015 0.000 2.323 80 Q HA 0.440 4.777 4.340 -0.004 0.000 0.257 80 Q C -0.604 175.387 176.000 -0.015 0.000 1.022 80 Q CA -0.258 55.533 55.803 -0.020 0.000 0.919 80 Q CB -0.212 28.512 28.738 -0.022 0.000 1.220 80 Q HN 0.524 nan 8.270 nan 0.000 0.427 81 A N 3.108 125.919 122.820 -0.015 0.000 2.445 81 A HA 0.480 4.798 4.320 -0.004 0.000 0.242 81 A C 1.024 178.601 177.584 -0.012 0.000 1.075 81 A CA 0.217 52.248 52.037 -0.009 0.000 0.777 81 A CB 0.405 19.401 19.000 -0.006 0.000 1.013 81 A HN 0.987 nan 8.150 nan 0.000 0.493 82 G N 0.289 109.084 108.800 -0.008 0.000 2.796 82 G HA2 0.330 4.288 3.960 -0.004 0.000 0.210 82 G HA3 0.330 4.288 3.960 -0.004 0.000 0.210 82 G C 0.422 175.318 174.900 -0.006 0.000 1.146 82 G CA 0.551 45.647 45.100 -0.008 0.000 0.779 82 G HN 0.900 nan 8.290 nan 0.000 0.535 83 Q N -0.516 119.282 119.800 -0.004 0.000 2.421 83 Q HA 0.625 4.963 4.340 -0.004 0.000 0.280 83 Q C -1.094 174.905 176.000 -0.001 0.000 1.085 83 Q CA -0.808 54.993 55.803 -0.002 0.000 0.807 83 Q CB 1.626 30.365 28.738 0.001 0.000 1.405 83 Q HN -0.064 nan 8.270 nan 0.000 0.419 84 S N 0.231 115.930 115.700 -0.001 0.000 2.572 84 S HA 0.176 4.644 4.470 -0.004 0.000 0.279 84 S C 0.079 174.685 174.600 0.009 0.000 1.341 84 S CA -0.214 57.987 58.200 0.002 0.000 1.043 84 S CB 0.300 63.501 63.200 0.002 0.000 0.887 84 S HN 0.636 nan 8.310 nan 0.000 0.516 85 R N 1.668 122.177 120.500 0.014 0.000 2.700 85 R HA 0.167 4.505 4.340 -0.004 0.000 0.377 85 R C -0.252 176.063 176.300 0.025 0.000 1.130 85 R CA -0.233 55.879 56.100 0.021 0.000 1.055 85 R CB 0.264 30.578 30.300 0.025 0.000 1.387 85 R HN 0.684 nan 8.270 nan 0.000 0.580 86 Q N -0.322 119.491 119.800 0.023 0.000 2.457 86 Q HA -0.225 4.113 4.340 -0.004 0.000 0.283 86 Q C -0.461 175.560 176.000 0.036 0.000 1.234 86 Q CA 1.009 56.830 55.803 0.029 0.000 0.877 86 Q CB -2.511 26.247 28.738 0.033 0.000 1.250 86 Q HN 0.492 nan 8.270 nan 0.000 0.481 87 L N 0.666 121.908 121.223 0.031 0.000 2.397 87 L HA 0.423 4.761 4.340 -0.004 0.000 0.271 87 L C 0.957 177.846 176.870 0.031 0.000 1.148 87 L CA -0.300 54.563 54.840 0.038 0.000 0.825 87 L CB 0.524 42.609 42.059 0.043 0.000 1.117 87 L HN 0.139 nan 8.230 nan 0.000 0.456 88 I N 1.753 122.344 120.570 0.036 0.000 2.389 88 I HA 0.276 4.443 4.170 -0.004 0.000 0.288 88 I C -0.726 175.403 176.117 0.020 0.000 0.999 88 I CA -0.373 60.929 61.300 0.003 0.000 1.129 88 I CB 1.781 39.770 38.000 -0.019 0.000 1.288 88 I HN 0.556 nan 8.210 nan 0.000 0.444 89 C N 6.585 125.904 119.300 0.032 0.000 2.303 89 C HA 0.697 5.154 4.460 -0.004 0.000 0.326 89 C C 0.289 175.358 174.990 0.132 0.000 1.285 89 C CA -0.626 58.498 59.018 0.176 0.000 1.675 89 C CB 0.733 28.595 27.740 0.203 0.000 2.289 89 C HN 0.594 nan 8.230 nan 0.000 0.512 90 V N 1.846 121.893 119.914 0.222 0.000 2.925 90 V HA 0.771 4.889 4.120 -0.004 0.000 0.311 90 V C -3.038 173.262 176.094 0.343 0.000 1.104 90 V CA -2.463 59.964 62.300 0.212 0.000 0.954 90 V CB 1.830 33.733 31.823 0.135 0.000 1.022 90 V HN 0.617 nan 8.190 nan 0.000 0.427 91 P HA 0.474 nan 4.420 nan 0.000 0.278 91 P C 0.385 177.938 177.300 0.420 0.000 1.238 91 P CA -0.267 63.032 63.100 0.331 0.000 0.794 91 P CB 0.725 32.583 31.700 0.263 0.000 0.955 92 I N -0.062 120.591 120.570 0.138 0.000 3.877 92 I HA 0.531 4.698 4.170 -0.004 0.000 0.332 92 I C 0.131 175.990 176.117 -0.429 0.000 1.525 92 I CA -0.025 61.100 61.300 -0.292 0.000 1.146 92 I CB 0.014 37.720 38.000 -0.490 0.000 1.137 92 I HN 0.142 nan 8.210 nan 0.000 0.424 93 I N 0.277 120.800 120.570 -0.080 0.000 2.918 93 I HA 0.674 4.842 4.170 -0.004 0.000 0.301 93 I C 0.411 176.612 176.117 0.141 0.000 1.312 93 I CA -0.706 60.530 61.300 -0.106 0.000 1.007 93 I CB 2.098 39.783 38.000 -0.524 0.000 1.281 93 I HN 0.086 nan 8.210 nan 0.000 0.440 94 G N 3.032 111.999 108.800 0.279 0.000 2.653 94 G HA2 0.449 4.407 3.960 -0.004 0.000 0.265 94 G HA3 0.449 4.407 3.960 -0.004 0.000 0.265 94 G C 0.176 175.211 174.900 0.225 0.000 1.237 94 G CA -0.018 45.208 45.100 0.210 0.000 0.946 94 G HN 0.910 nan 8.290 nan 0.000 0.522 95 G N -0.841 108.049 108.800 0.150 0.000 2.594 95 G HA2 0.409 4.367 3.960 -0.004 0.000 0.243 95 G HA3 0.409 4.367 3.960 -0.004 0.000 0.243 95 G C -1.106 173.866 174.900 0.121 0.000 1.229 95 G CA -0.579 44.534 45.100 0.022 0.000 0.843 95 G HN 0.413 nan 8.290 nan 0.000 0.578 96 P HA 0.058 nan 4.420 nan 0.000 0.245 96 P C 0.232 177.486 177.300 -0.076 0.000 1.212 96 P CA 0.089 63.035 63.100 -0.258 0.000 0.774 96 P CB 0.320 31.646 31.700 -0.622 0.000 0.999 97 S N -0.562 115.136 115.700 -0.003 0.000 3.549 97 S HA -0.124 4.344 4.470 -0.004 0.000 0.366 97 S C 1.321 175.922 174.600 0.002 0.000 1.012 97 S CA 0.978 59.201 58.200 0.037 0.000 1.141 97 S CB -2.086 61.157 63.200 0.073 0.000 0.910 97 S HN 0.680 nan 8.310 nan 0.000 0.471 98 G N 0.073 108.860 108.800 -0.021 0.000 2.199 98 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.254 98 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.254 98 G C 0.554 175.401 174.900 -0.088 0.000 0.982 98 G CA 0.782 45.861 45.100 -0.035 0.000 0.632 98 G HN 0.621 nan 8.290 nan 0.000 0.529 99 K N -0.940 119.381 120.400 -0.132 0.000 2.459 99 K HA 0.399 4.717 4.320 -0.004 0.000 0.193 99 K C 0.311 176.717 176.600 -0.323 0.000 1.030 99 K CA 0.348 56.496 56.287 -0.232 0.000 1.026 99 K CB 0.230 32.588 32.500 -0.237 0.000 0.809 99 K HN 0.284 nan 8.250 nan 0.000 0.504 100 L N 1.242 122.319 121.223 -0.243 0.000 2.381 100 L HA 0.186 4.524 4.340 -0.004 0.000 0.268 100 L C -0.357 176.475 176.870 -0.063 0.000 0.997 100 L CA -1.095 53.644 54.840 -0.170 0.000 0.818 100 L CB 1.841 43.771 42.059 -0.214 0.000 1.310 100 L HN 0.120 nan 8.230 nan 0.000 0.416 101 E N 0.720 120.916 120.200 -0.006 0.000 2.422 101 E HA 0.108 4.456 4.350 -0.004 0.000 0.260 101 E C 0.275 176.846 176.600 -0.049 0.000 1.108 101 E CA -0.012 56.364 56.400 -0.039 0.000 0.943 101 E CB 0.473 30.132 29.700 -0.069 0.000 0.961 101 E HN 0.526 nan 8.360 nan 0.000 0.443 102 S N 1.736 117.405 115.700 -0.051 0.000 2.400 102 S HA -0.263 4.205 4.470 -0.004 0.000 0.232 102 S C 1.799 176.360 174.600 -0.066 0.000 1.025 102 S CA 1.757 59.948 58.200 -0.014 0.000 0.993 102 S CB -0.494 62.674 63.200 -0.053 0.000 0.808 102 S HN 0.714 nan 8.310 nan 0.000 0.478 103 R N 0.493 120.851 120.500 -0.237 0.000 2.193 103 R HA -0.080 4.258 4.340 -0.004 0.000 0.229 103 R C 0.963 177.088 176.300 -0.293 0.000 1.110 103 R CA 1.536 57.427 56.100 -0.348 0.000 0.988 103 R CB -0.529 29.450 30.300 -0.535 0.000 0.871 103 R HN 0.401 nan 8.270 nan 0.000 0.458 104 Y N -0.561 119.781 120.300 0.070 0.000 2.467 104 Y HA 0.249 4.797 4.550 -0.003 0.000 0.250 104 Y C 0.079 176.068 175.900 0.148 0.000 1.155 104 Y CA -1.271 56.884 58.100 0.092 0.000 1.249 104 Y CB -0.678 37.810 38.460 0.046 0.000 1.146 104 Y HN 0.175 nan 8.280 nan 0.000 0.524 105 H N -0.126 119.022 119.070 0.130 0.000 3.001 105 H HA -0.005 4.549 4.556 -0.004 0.000 0.334 105 H C 1.561 177.011 175.328 0.203 0.000 1.034 105 H CA 0.280 56.409 56.048 0.135 0.000 1.420 105 H CB 1.187 30.982 29.762 0.056 0.000 1.405 105 H HN 0.095 nan 8.280 nan 0.000 0.593 106 V N 4.403 124.604 119.914 0.477 0.000 2.392 106 V HA -0.314 3.803 4.120 -0.004 0.000 0.249 106 V C 1.515 177.837 176.094 0.380 0.000 1.059 106 V CA 2.420 64.981 62.300 0.434 0.000 1.051 106 V CB -0.422 31.621 31.823 0.366 0.000 0.658 106 V HN 0.832 nan 8.190 nan 0.000 0.455 107 N N -0.193 118.816 118.700 0.514 0.000 2.188 107 N HA -0.115 4.622 4.740 -0.004 0.000 0.184 107 N C 1.826 177.375 175.510 0.065 0.000 1.018 107 N CA 1.919 55.071 53.050 0.169 0.000 0.858 107 N CB -0.756 37.713 38.487 -0.029 0.000 0.989 107 N HN 0.528 nan 8.380 nan 0.000 0.426 108 T N 2.282 116.860 114.554 0.039 0.000 2.665 108 T HA -0.072 4.276 4.350 -0.004 0.000 0.268 108 T C 2.116 176.850 174.700 0.058 0.000 1.035 108 T CA 0.904 63.020 62.100 0.028 0.000 1.151 108 T CB -0.326 68.558 68.868 0.028 0.000 0.862 108 T HN 0.159 nan 8.240 nan 0.000 0.438 109 L N 0.564 121.826 121.223 0.065 0.000 2.056 109 L HA -0.094 4.243 4.340 -0.004 0.000 0.207 109 L C 2.971 179.668 176.870 -0.289 0.000 1.078 109 L CA 1.265 56.077 54.840 -0.048 0.000 0.749 109 L CB -1.347 40.739 42.059 0.045 0.000 0.901 109 L HN 0.281 nan 8.230 nan 0.000 0.433 110 T N -1.006 113.423 114.554 -0.209 0.000 2.684 110 T HA -0.265 4.083 4.350 -0.004 0.000 0.267 110 T C 1.746 176.328 174.700 -0.198 0.000 1.036 110 T CA 1.634 63.554 62.100 -0.301 0.000 1.148 110 T CB -0.412 68.474 68.868 0.030 0.000 0.863 110 T HN 0.285 nan 8.240 nan 0.000 0.436 111 Y N 1.881 122.080 120.300 -0.168 0.000 2.145 111 Y HA -0.152 4.396 4.550 -0.003 0.000 0.286 111 Y C 2.729 178.542 175.900 -0.146 0.000 1.145 111 Y CA 1.347 59.366 58.100 -0.135 0.000 1.148 111 Y CB -0.502 37.897 38.460 -0.103 0.000 0.981 111 Y HN 0.105 nan 8.280 nan 0.000 0.507 112 S N 0.179 115.808 115.700 -0.118 0.000 2.368 112 S HA -0.196 4.271 4.470 -0.004 0.000 0.225 112 S C 2.259 176.714 174.600 -0.241 0.000 1.030 112 S CA 1.053 59.147 58.200 -0.176 0.000 0.999 112 S CB -0.799 62.352 63.200 -0.080 0.000 0.844 112 S HN 0.629 nan 8.310 nan 0.000 0.459 113 A N 1.583 124.213 122.820 -0.317 0.000 1.902 113 A HA 0.100 4.418 4.320 -0.004 0.000 0.217 113 A C 2.355 179.821 177.584 -0.197 0.000 1.181 113 A CA 1.694 53.552 52.037 -0.298 0.000 0.623 113 A CB -1.082 17.511 19.000 -0.678 0.000 0.818 113 A HN 0.513 nan 8.150 nan 0.000 0.443 114 A N -0.152 122.524 122.820 -0.240 0.000 1.940 114 A HA 0.130 4.448 4.320 -0.004 0.000 0.219 114 A C 2.481 179.937 177.584 -0.213 0.000 1.176 114 A CA 2.158 54.082 52.037 -0.187 0.000 0.631 114 A CB -0.933 17.939 19.000 -0.213 0.000 0.814 114 A HN 1.023 nan 8.150 nan 0.000 0.446 115 A N -0.232 122.403 122.820 -0.309 0.000 1.873 115 A HA -0.112 4.205 4.320 -0.004 0.000 0.215 115 A C 2.102 179.596 177.584 -0.151 0.000 1.186 115 A CA 1.587 53.466 52.037 -0.263 0.000 0.616 115 A CB -0.379 18.418 19.000 -0.338 0.000 0.823 115 A HN 0.404 nan 8.150 nan 0.000 0.442 116 K N -0.309 120.014 120.400 -0.129 0.000 2.103 116 K HA -0.053 4.265 4.320 -0.004 0.000 0.207 116 K C 1.515 178.086 176.600 -0.049 0.000 1.048 116 K CA 1.133 57.375 56.287 -0.074 0.000 0.930 116 K CB -0.381 32.084 32.500 -0.058 0.000 0.716 116 K HN 0.509 nan 8.250 nan 0.000 0.444 117 L N 0.537 121.732 121.223 -0.047 0.000 2.592 117 L HA 0.084 4.422 4.340 -0.004 0.000 0.227 117 L C 0.192 177.048 176.870 -0.023 0.000 1.127 117 L CA 0.002 54.834 54.840 -0.014 0.000 0.884 117 L CB -0.095 41.977 42.059 0.022 0.000 1.065 117 L HN 0.126 nan 8.230 nan 0.000 0.457 118 K N 0.865 121.235 120.400 -0.050 0.000 3.077 118 K HA -0.177 4.141 4.320 -0.004 0.000 0.264 118 K C 0.440 177.015 176.600 -0.042 0.000 1.008 118 K CA 0.393 56.650 56.287 -0.049 0.000 0.740 118 K CB -1.633 30.849 32.500 -0.031 0.000 1.273 118 K HN 0.545 nan 8.250 nan 0.000 0.477 119 G N 0.124 108.891 108.800 -0.055 0.000 3.075 119 G HA2 0.478 4.436 3.960 -0.004 0.000 0.253 119 G HA3 0.478 4.436 3.960 -0.004 0.000 0.253 119 G C -0.928 173.924 174.900 -0.080 0.000 1.353 119 G CA -0.616 44.458 45.100 -0.043 0.000 1.051 119 G HN 0.147 nan 8.290 nan 0.000 0.553 120 E N -0.535 119.615 120.200 -0.083 0.000 2.214 120 E HA 0.498 4.846 4.350 -0.004 0.000 0.274 120 E C -0.515 175.948 176.600 -0.228 0.000 0.977 120 E CA -0.409 55.897 56.400 -0.158 0.000 0.827 120 E CB 1.797 31.412 29.700 -0.142 0.000 1.130 120 E HN 0.489 nan 8.360 nan 0.000 0.394 121 S N 1.858 117.373 115.700 -0.307 0.000 2.536 121 S HA 0.476 4.944 4.470 -0.004 0.000 0.298 121 S C -0.819 173.498 174.600 -0.471 0.000 1.083 121 S CA -0.940 57.106 58.200 -0.255 0.000 0.995 121 S CB 1.365 64.529 63.200 -0.061 0.000 1.058 121 S HN 0.450 nan 8.310 nan 0.000 0.488 122 H N 2.124 121.192 119.070 -0.002 0.000 2.800 122 H HA 0.413 4.967 4.556 -0.004 0.000 0.322 122 H C -0.730 174.645 175.328 0.078 0.000 0.979 122 H CA -0.475 55.596 56.048 0.038 0.000 1.277 122 H CB 1.074 30.834 29.762 -0.003 0.000 1.484 122 H HN 0.507 nan 8.280 nan 0.000 0.512 123 L N 1.787 123.120 121.223 0.184 0.000 2.375 123 L HA 0.505 4.843 4.340 -0.004 0.000 0.271 123 L C 0.820 177.794 176.870 0.174 0.000 1.107 123 L CA -0.943 53.980 54.840 0.139 0.000 0.806 123 L CB 0.985 43.084 42.059 0.066 0.000 1.146 123 L HN 0.510 nan 8.230 nan 0.000 0.447 124 A N 1.228 124.082 122.820 0.057 0.000 2.289 124 A HA 0.357 4.675 4.320 -0.004 0.000 0.298 124 A C -0.345 177.179 177.584 -0.099 0.000 1.208 124 A CA -0.544 51.401 52.037 -0.153 0.000 0.845 124 A CB 0.161 18.739 19.000 -0.703 0.000 1.125 124 A HN 0.726 nan 8.150 nan 0.000 0.517 125 D N 2.434 122.944 120.400 0.183 0.000 2.895 125 D HA 0.335 4.973 4.640 -0.004 0.000 0.258 125 D C -0.770 175.681 176.300 0.252 0.000 1.311 125 D CA 0.502 54.573 54.000 0.119 0.000 0.843 125 D CB -0.284 40.516 40.800 0.000 0.000 1.055 125 D HN 0.470 nan 8.370 nan 0.000 0.486 126 F N -1.298 118.839 119.950 0.311 0.000 2.603 126 F HA 0.751 5.275 4.527 -0.003 0.000 0.317 126 F C -2.885 173.062 175.800 0.245 0.000 1.066 126 F CA -2.933 55.224 58.000 0.261 0.000 0.941 126 F CB 0.761 39.940 39.000 0.298 0.000 1.291 126 F HN -0.336 nan 8.300 nan 0.000 0.472 127 P HA 0.320 nan 4.420 nan 0.000 0.281 127 P C 0.037 177.585 177.300 0.413 0.000 1.249 127 P CA -0.331 62.961 63.100 0.319 0.000 0.810 127 P CB 1.519 33.360 31.700 0.236 0.000 1.008 128 A N 2.626 125.660 122.820 0.356 0.000 1.930 128 A HA 0.016 4.334 4.320 -0.004 0.000 0.217 128 A C 0.883 178.618 177.584 0.252 0.000 1.175 128 A CA 1.220 53.453 52.037 0.327 0.000 0.627 128 A CB -0.737 18.466 19.000 0.337 0.000 0.815 128 A HN 0.517 nan 8.150 nan 0.000 0.443 129 L N 0.072 121.438 121.223 0.238 0.000 2.356 129 L HA 0.567 4.905 4.340 -0.004 0.000 0.277 129 L C -1.142 175.815 176.870 0.145 0.000 0.996 129 L CA -0.325 54.623 54.840 0.181 0.000 0.822 129 L CB 1.815 43.990 42.059 0.194 0.000 1.256 129 L HN 0.137 nan 8.230 nan 0.000 0.413 130 L N 2.722 124.010 121.223 0.108 0.000 2.385 130 L HA 0.369 4.707 4.340 -0.004 0.000 0.273 130 L C 0.473 177.378 176.870 0.057 0.000 0.990 130 L CA -0.482 54.406 54.840 0.081 0.000 0.821 130 L CB 2.472 44.570 42.059 0.066 0.000 1.279 130 L HN 0.560 nan 8.230 nan 0.000 0.412 131 D N 0.668 121.099 120.400 0.050 0.000 2.224 131 D HA -0.072 4.566 4.640 -0.004 0.000 0.205 131 D C 0.463 176.776 176.300 0.023 0.000 0.965 131 D CA 1.096 55.117 54.000 0.036 0.000 0.852 131 D CB 0.340 41.160 40.800 0.033 0.000 0.947 131 D HN 0.331 nan 8.370 nan 0.000 0.494 132 N N 0.565 119.277 118.700 0.020 0.000 2.426 132 N HA 0.084 4.822 4.740 -0.004 0.000 0.257 132 N C -2.009 173.503 175.510 0.002 0.000 1.002 132 N CA -1.725 51.331 53.050 0.010 0.000 0.942 132 N CB 2.282 40.775 38.487 0.010 0.000 1.112 132 N HN -0.221 nan 8.380 nan 0.000 0.499 133 P HA -0.091 nan 4.420 nan 0.000 0.217 133 P C 1.804 179.090 177.300 -0.024 0.000 1.150 133 P CA 0.634 63.725 63.100 -0.014 0.000 0.832 133 P CB 0.640 32.332 31.700 -0.013 0.000 0.787 134 L N -0.790 120.422 121.223 -0.018 0.000 1.971 134 L HA -0.195 4.143 4.340 -0.004 0.000 0.215 134 L C 2.142 178.995 176.870 -0.028 0.000 1.072 134 L CA 1.747 56.573 54.840 -0.022 0.000 0.758 134 L CB -0.662 41.389 42.059 -0.014 0.000 0.889 134 L HN -0.113 nan 8.230 nan 0.000 0.433 135 I N -0.455 120.104 120.570 -0.017 0.000 2.163 135 I HA -0.298 3.870 4.170 -0.004 0.000 0.243 135 I C 2.663 178.758 176.117 -0.037 0.000 1.085 135 I CA 1.300 62.591 61.300 -0.016 0.000 1.347 135 I CB -1.786 36.218 38.000 0.006 0.000 1.044 135 I HN 0.433 nan 8.210 nan 0.000 0.408 136 R N 1.725 122.202 120.500 -0.037 0.000 2.096 136 R HA -0.222 4.116 4.340 -0.004 0.000 0.240 136 R C 1.862 178.074 176.300 -0.147 0.000 1.139 136 R CA 2.345 58.402 56.100 -0.072 0.000 0.952 136 R CB -0.635 29.639 30.300 -0.044 0.000 0.854 136 R HN 0.526 nan 8.270 nan 0.000 0.436 137 N N -1.034 117.596 118.700 -0.116 0.000 2.142 137 N HA -0.093 4.645 4.740 -0.004 0.000 0.186 137 N C 1.846 177.265 175.510 -0.152 0.000 1.023 137 N CA 0.963 53.930 53.050 -0.138 0.000 0.852 137 N CB -0.354 38.082 38.487 -0.086 0.000 0.998 137 N HN 0.356 nan 8.380 nan 0.000 0.424 138 G N 1.167 109.903 108.800 -0.106 0.000 2.422 138 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.218 138 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.218 138 G C 0.850 175.684 174.900 -0.110 0.000 1.146 138 G CA 0.387 45.435 45.100 -0.086 0.000 0.769 138 G HN 0.116 nan 8.290 nan 0.000 0.547 142 S N 0.078 115.781 115.700 0.005 0.000 2.603 142 S HA 0.150 4.618 4.470 -0.004 0.000 0.268 142 S C 0.783 175.434 174.600 0.086 0.000 1.317 142 S CA -0.177 58.058 58.200 0.058 0.000 1.012 142 S CB 1.728 64.987 63.200 0.098 0.000 0.926 142 S HN 0.239 nan 8.310 nan 0.000 0.539 143 Q N 0.724 120.572 119.800 0.081 0.000 2.084 143 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 143 Q C 1.884 177.936 176.000 0.086 0.000 0.978 143 Q CA 2.273 58.113 55.803 0.062 0.000 0.844 143 Q CB -0.853 27.914 28.738 0.048 0.000 0.898 143 Q HN 1.004 nan 8.270 nan 0.000 0.426 144 H N -0.702 118.404 119.070 0.061 0.000 2.289 144 H HA -0.193 4.360 4.556 -0.004 0.000 0.296 144 H C 1.616 176.997 175.328 0.088 0.000 1.091 144 H CA 2.283 58.386 56.048 0.091 0.000 1.274 144 H CB -0.794 29.059 29.762 0.152 0.000 1.364 144 H HN 0.393 nan 8.280 nan 0.000 0.490 145 F N 1.277 121.108 119.950 -0.199 0.000 2.102 145 F HA -0.135 4.389 4.527 -0.004 0.000 0.298 145 F C 2.295 177.858 175.800 -0.395 0.000 1.105 145 F CA 1.790 59.535 58.000 -0.425 0.000 1.239 145 F CB -0.205 38.497 39.000 -0.497 0.000 0.991 145 F HN 0.088 nan 8.300 nan 0.000 0.474 146 K N -0.486 119.866 120.400 -0.079 0.000 2.103 146 K HA -0.157 4.160 4.320 -0.004 0.000 0.207 146 K C 1.954 178.357 176.600 -0.329 0.000 1.048 146 K CA 1.938 58.130 56.287 -0.158 0.000 0.930 146 K CB -0.518 31.955 32.500 -0.045 0.000 0.716 146 K HN 0.285 nan 8.250 nan 0.000 0.444 147 T N 1.664 116.043 114.554 -0.291 0.000 2.737 147 T HA -0.081 4.267 4.350 -0.004 0.000 0.265 147 T C 1.807 176.254 174.700 -0.421 0.000 1.038 147 T CA 0.922 62.832 62.100 -0.317 0.000 1.144 147 T CB -0.048 68.718 68.868 -0.171 0.000 0.866 147 T HN 0.057 nan 8.240 nan 0.000 0.434 148 I N 1.295 121.556 120.570 -0.514 0.000 2.226 148 I HA -0.106 4.062 4.170 -0.004 0.000 0.245 148 I C 2.723 178.153 176.117 -1.145 0.000 1.100 148 I CA 1.112 62.037 61.300 -0.625 0.000 1.374 148 I CB -1.447 36.151 38.000 -0.671 0.000 1.057 148 I HN 0.238 nan 8.210 nan 0.000 0.413 149 S N 0.686 115.579 115.700 -1.345 0.000 2.382 149 S HA -0.122 4.345 4.470 -0.004 0.000 0.228 149 S C 2.175 176.485 174.600 -0.483 0.000 1.027 149 S CA 1.425 58.932 58.200 -1.156 0.000 0.991 149 S CB -0.120 62.557 63.200 -0.872 0.000 0.823 149 S HN 0.492 nan 8.310 nan 0.000 0.469 150 A N -0.352 122.208 122.820 -0.433 0.000 2.015 150 A HA 0.031 4.349 4.320 -0.004 0.000 0.219 150 A C 1.820 179.251 177.584 -0.255 0.000 1.163 150 A CA 1.184 53.040 52.037 -0.301 0.000 0.646 150 A CB -0.806 17.980 19.000 -0.357 0.000 0.806 150 A HN 0.653 nan 8.150 nan 0.000 0.448 151 Y N -1.389 118.784 120.300 -0.213 0.000 2.200 151 Y HA -0.209 4.339 4.550 -0.004 0.000 0.290 151 Y C 2.237 178.187 175.900 0.084 0.000 1.137 151 Y CA 0.998 59.052 58.100 -0.078 0.000 1.163 151 Y CB -0.553 37.859 38.460 -0.080 0.000 0.988 151 Y HN 0.466 nan 8.280 nan 0.000 0.518 152 W N 0.637 121.979 121.300 0.070 0.000 2.342 152 W HA -0.191 4.467 4.660 -0.004 0.000 0.297 152 W C 1.759 178.275 176.519 -0.006 0.000 1.213 152 W CA 1.037 58.389 57.345 0.011 0.000 1.251 152 W CB -1.224 28.215 29.460 -0.035 0.000 1.136 152 W HN 0.162 nan 8.180 nan 0.000 0.526 153 D N -0.726 119.789 120.400 0.193 0.000 2.218 153 D HA -0.133 4.505 4.640 -0.004 0.000 0.204 153 D C 1.136 177.478 176.300 0.069 0.000 0.976 153 D CA 1.156 55.212 54.000 0.093 0.000 0.853 153 D CB -0.364 40.450 40.800 0.023 0.000 0.939 153 D HN 0.237 nan 8.370 nan 0.000 0.481 154 N N 0.157 118.910 118.700 0.089 0.000 2.235 154 N HA 0.049 4.787 4.740 -0.004 0.000 0.231 154 N C 0.064 175.628 175.510 0.091 0.000 1.177 154 N CA -0.310 52.783 53.050 0.071 0.000 0.874 154 N CB 1.040 39.565 38.487 0.063 0.000 1.097 154 N HN 0.110 nan 8.380 nan 0.000 0.518 155 L N 1.672 122.960 121.223 0.108 0.000 2.578 155 L HA -0.058 4.280 4.340 -0.004 0.000 0.279 155 L C 1.151 178.038 176.870 0.028 0.000 1.227 155 L CA 1.014 55.905 54.840 0.085 0.000 0.900 155 L CB 0.600 42.700 42.059 0.068 0.000 1.144 155 L HN 0.072 nan 8.230 nan 0.000 0.496 156 D N 4.239 124.650 120.400 0.018 0.000 2.369 156 D HA 0.225 4.863 4.640 -0.004 0.000 0.231 156 D C 0.122 176.411 176.300 -0.019 0.000 0.967 156 D CA 1.011 55.005 54.000 -0.009 0.000 0.905 156 D CB 0.595 41.401 40.800 0.010 0.000 1.044 156 D HN 0.341 nan 8.370 nan 0.000 0.487 157 I N 0.881 121.442 120.570 -0.015 0.000 2.569 157 I HA 0.429 4.596 4.170 -0.004 0.000 0.290 157 I C -0.904 175.145 176.117 -0.112 0.000 1.088 157 I CA -0.846 60.446 61.300 -0.014 0.000 1.047 157 I CB 2.325 40.337 38.000 0.020 0.000 1.237 157 I HN -0.183 nan 8.210 nan 0.000 0.421 158 A N 6.791 129.548 122.820 -0.106 0.000 2.337 158 A HA 0.889 5.207 4.320 -0.004 0.000 0.329 158 A C -1.175 176.301 177.584 -0.180 0.000 1.146 158 A CA -0.437 51.492 52.037 -0.179 0.000 0.800 158 A CB 1.188 20.108 19.000 -0.134 0.000 1.220 158 A HN 0.557 nan 8.150 nan 0.000 0.472 159 L N 2.351 123.421 121.223 -0.255 0.000 2.325 159 L HA 0.642 4.980 4.340 -0.004 0.000 0.281 159 L C -0.161 176.672 176.870 -0.061 0.000 1.004 159 L CA -0.383 54.378 54.840 -0.132 0.000 0.823 159 L CB 1.705 43.700 42.059 -0.105 0.000 1.236 159 L HN 0.677 nan 8.230 nan 0.000 0.415 160 V N -0.194 119.702 119.914 -0.030 0.000 2.925 160 V HA 1.041 5.159 4.120 -0.004 0.000 0.311 160 V C 0.008 176.110 176.094 0.012 0.000 1.104 160 V CA -0.481 61.801 62.300 -0.030 0.000 0.954 160 V CB 1.526 33.307 31.823 -0.069 0.000 1.022 160 V HN 0.681 nan 8.190 nan 0.000 0.427 161 G N 2.017 110.835 108.800 0.029 0.000 2.488 161 G HA2 0.744 4.702 3.960 -0.004 0.000 0.318 161 G HA3 0.744 4.702 3.960 -0.004 0.000 0.318 161 G C -0.841 174.096 174.900 0.063 0.000 1.188 161 G CA -0.956 44.182 45.100 0.063 0.000 0.944 161 G HN 0.890 nan 8.290 nan 0.000 0.495 162 I N 1.178 121.802 120.570 0.090 0.000 2.411 162 I HA 0.324 4.492 4.170 -0.004 0.000 0.284 162 I C 0.944 177.152 176.117 0.152 0.000 1.012 162 I CA -0.738 60.632 61.300 0.117 0.000 1.119 162 I CB 1.569 39.636 38.000 0.112 0.000 1.261 162 I HN 0.571 nan 8.210 nan 0.000 0.448 163 G N 3.464 112.390 108.800 0.210 0.000 2.569 163 G HA2 0.412 4.370 3.960 -0.004 0.000 0.249 163 G HA3 0.412 4.370 3.960 -0.004 0.000 0.249 163 G C -0.502 174.557 174.900 0.265 0.000 1.216 163 G CA -0.019 45.326 45.100 0.408 0.000 0.845 163 G HN 0.516 nan 8.290 nan 0.000 0.568 164 S N 0.929 116.699 115.700 0.116 0.000 2.542 164 S HA 0.601 5.069 4.470 -0.004 0.000 0.276 164 S C -2.765 171.325 174.600 -0.848 0.000 1.148 164 S CA -0.736 57.126 58.200 -0.563 0.000 0.886 164 S CB 1.927 64.999 63.200 -0.214 0.000 1.109 164 S HN 0.358 nan 8.310 nan 0.000 0.458 173 W N 2.186 123.601 121.300 0.191 0.000 2.335 173 W HA -0.144 4.513 4.660 -0.004 0.000 0.311 173 W C 1.807 178.473 176.519 0.245 0.000 1.213 173 W CA 1.499 59.040 57.345 0.327 0.000 1.274 173 W CB -0.250 29.414 29.460 0.340 0.000 1.148 173 W HN 0.248 nan 8.180 nan 0.000 0.498 174 H N -0.530 118.705 119.070 0.275 0.000 2.395 174 H HA -0.096 4.457 4.556 -0.004 0.000 0.299 174 H C 2.280 177.590 175.328 -0.030 0.000 1.070 174 H CA 1.604 57.726 56.048 0.124 0.000 1.356 174 H CB -0.146 29.681 29.762 0.107 0.000 1.401 174 H HN 0.145 nan 8.280 nan 0.000 0.524 175 A N 0.750 123.557 122.820 -0.021 0.000 1.865 175 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 175 A C 2.263 179.638 177.584 -0.348 0.000 1.191 175 A CA 1.373 53.267 52.037 -0.238 0.000 0.623 175 A CB -1.170 17.576 19.000 -0.424 0.000 0.826 175 A HN 0.307 nan 8.150 nan 0.000 0.444 176 F N -2.047 117.660 119.950 -0.404 0.000 2.146 176 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 176 F C 2.046 177.540 175.800 -0.509 0.000 1.096 176 F CA 1.468 59.091 58.000 -0.627 0.000 1.275 176 F CB -0.220 38.049 39.000 -1.219 0.000 1.008 176 F HN 0.319 nan 8.300 nan 0.000 0.480 177 Y N -0.577 119.751 120.300 0.047 0.000 2.442 177 Y HA 0.415 4.963 4.550 -0.003 0.000 0.250 177 Y C 1.367 177.185 175.900 -0.136 0.000 1.113 177 Y CA -0.147 57.897 58.100 -0.094 0.000 1.273 177 Y CB -0.123 38.167 38.460 -0.283 0.000 1.138 177 Y HN 0.023 nan 8.280 nan 0.000 0.522 178 G N 0.663 109.426 108.800 -0.062 0.000 2.880 178 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.617 178 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.617 178 G C 0.981 175.723 174.900 -0.264 0.000 1.493 178 G CA -0.377 44.650 45.100 -0.121 0.000 0.916 178 G HN 0.523 nan 8.290 nan 0.000 0.553 179 G N -0.573 108.077 108.800 -0.250 0.000 2.459 179 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.217 179 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.217 179 G C 1.411 176.239 174.900 -0.119 0.000 1.183 179 G CA 1.730 46.691 45.100 -0.231 0.000 0.776 179 G HN 0.916 nan 8.290 nan 0.000 0.552 180 E N 0.292 120.451 120.200 -0.068 0.000 2.058 180 E HA -0.126 4.222 4.350 -0.004 0.000 0.194 180 E C 2.464 179.026 176.600 -0.063 0.000 0.997 180 E CA 1.176 57.549 56.400 -0.045 0.000 0.801 180 E CB -0.044 29.638 29.700 -0.029 0.000 0.746 180 E HN 0.373 nan 8.360 nan 0.000 0.450 181 E N 0.317 120.470 120.200 -0.079 0.000 2.230 181 E HA -0.057 4.290 4.350 -0.004 0.000 0.192 181 E C 2.084 178.590 176.600 -0.157 0.000 0.987 181 E CA 0.399 56.731 56.400 -0.113 0.000 0.841 181 E CB -0.122 29.523 29.700 -0.092 0.000 0.783 181 E HN 0.060 nan 8.360 nan 0.000 0.481 182 S N 1.113 116.736 115.700 -0.128 0.000 2.399 182 S HA -0.145 4.323 4.470 -0.004 0.000 0.231 182 S C 1.333 175.935 174.600 0.004 0.000 1.022 182 S CA 1.196 59.356 58.200 -0.067 0.000 0.983 182 S CB -0.017 63.124 63.200 -0.098 0.000 0.803 182 S HN 0.084 nan 8.310 nan 0.000 0.480 183 D N 1.746 122.131 120.400 -0.025 0.000 2.088 183 D HA -0.102 4.535 4.640 -0.004 0.000 0.191 183 D C 1.681 177.971 176.300 -0.017 0.000 0.992 183 D CA 1.412 55.414 54.000 0.003 0.000 0.831 183 D CB -0.832 39.965 40.800 -0.005 0.000 0.973 183 D HN 0.387 nan 8.370 nan 0.000 0.447 184 D N 0.407 120.772 120.400 -0.058 0.000 2.149 184 D HA -0.147 4.491 4.640 -0.004 0.000 0.194 184 D C 2.382 178.626 176.300 -0.094 0.000 1.001 184 D CA 0.533 54.485 54.000 -0.079 0.000 0.849 184 D CB -0.408 40.323 40.800 -0.115 0.000 0.939 184 D HN 0.229 nan 8.370 nan 0.000 0.449 185 L N 0.761 121.905 121.223 -0.132 0.000 1.976 185 L HA -0.185 4.153 4.340 -0.004 0.000 0.209 185 L C 2.099 178.988 176.870 0.032 0.000 1.071 185 L CA 1.090 55.866 54.840 -0.108 0.000 0.746 185 L CB -0.501 41.495 42.059 -0.105 0.000 0.890 185 L HN -0.013 nan 8.230 nan 0.000 0.432 186 N N 0.145 118.895 118.700 0.085 0.000 2.289 186 N HA -0.134 4.604 4.740 -0.004 0.000 0.184 186 N C 1.698 177.231 175.510 0.039 0.000 1.016 186 N CA 1.450 54.548 53.050 0.080 0.000 0.872 186 N CB -0.231 38.316 38.487 0.101 0.000 0.973 186 N HN 0.362 nan 8.380 nan 0.000 0.433 187 A N 0.655 123.488 122.820 0.021 0.000 2.021 187 A HA 0.086 4.404 4.320 -0.004 0.000 0.216 187 A C 1.971 179.561 177.584 0.008 0.000 1.163 187 A CA 0.417 52.462 52.037 0.013 0.000 0.676 187 A CB -0.009 18.994 19.000 0.004 0.000 0.818 187 A HN 0.124 nan 8.150 nan 0.000 0.453 188 R N -0.287 120.212 120.500 -0.002 0.000 2.334 188 R HA 0.063 4.401 4.340 -0.004 0.000 0.220 188 R C -0.184 176.127 176.300 0.020 0.000 0.917 188 R CA 0.159 56.259 56.100 -0.000 0.000 1.073 188 R CB 0.171 30.453 30.300 -0.030 0.000 1.056 188 R HN 0.436 nan 8.270 nan 0.000 0.506 189 Q N -1.096 118.718 119.800 0.024 0.000 2.494 189 Q HA -0.150 4.188 4.340 -0.004 0.000 0.266 189 Q C -0.448 175.571 176.000 0.032 0.000 1.053 189 Q CA 0.698 56.519 55.803 0.029 0.000 1.029 189 Q CB -2.570 26.192 28.738 0.040 0.000 1.423 189 Q HN 0.167 nan 8.270 nan 0.000 0.516 190 V N 0.786 120.723 119.914 0.038 0.000 2.493 190 V HA 0.134 4.252 4.120 -0.004 0.000 0.292 190 V C 1.690 177.789 176.094 0.009 0.000 1.016 190 V CA 1.183 63.521 62.300 0.063 0.000 1.097 190 V CB 1.057 32.955 31.823 0.126 0.000 0.947 190 V HN 0.524 nan 8.190 nan 0.000 0.479 191 A N 4.251 127.048 122.820 -0.038 0.000 1.943 191 A HA 0.590 4.908 4.320 -0.004 0.000 0.213 191 A C 1.110 178.547 177.584 -0.245 0.000 1.181 191 A CA 1.019 52.993 52.037 -0.104 0.000 0.653 191 A CB 0.020 19.018 19.000 -0.004 0.000 0.833 191 A HN 1.098 nan 8.150 nan 0.000 0.451 192 G N -1.134 107.440 108.800 -0.378 0.000 2.548 192 G HA2 0.483 4.441 3.960 -0.004 0.000 0.301 192 G HA3 0.483 4.441 3.960 -0.004 0.000 0.301 192 G C -2.322 172.195 174.900 -0.639 0.000 1.349 192 G CA 0.163 45.008 45.100 -0.425 0.000 0.792 192 G HN 0.382 nan 8.290 nan 0.000 0.481 193 D N -1.329 118.880 120.400 -0.319 0.000 2.661 193 D HA 0.553 5.190 4.640 -0.004 0.000 0.228 193 D C -1.416 174.793 176.300 -0.151 0.000 1.210 193 D CA -0.506 53.191 54.000 -0.505 0.000 0.826 193 D CB 2.405 42.712 40.800 -0.822 0.000 1.542 193 D HN 0.422 nan 8.370 nan 0.000 0.447 194 I N 0.742 121.234 120.570 -0.130 0.000 2.466 194 I HA 0.184 4.351 4.170 -0.004 0.000 0.289 194 I C 0.215 176.148 176.117 -0.306 0.000 1.026 194 I CA -0.790 60.440 61.300 -0.118 0.000 1.078 194 I CB 1.855 39.848 38.000 -0.011 0.000 1.249 194 I HN 0.685 nan 8.210 nan 0.000 0.429 195 C N 4.122 123.193 119.300 -0.381 0.000 4.114 195 C HA -0.199 4.259 4.460 -0.004 0.000 0.300 195 C C 1.272 175.954 174.990 -0.514 0.000 1.423 195 C CA 0.748 59.453 59.018 -0.521 0.000 2.034 195 C CB -3.282 24.176 27.740 -0.469 0.000 1.299 195 C HN 1.072 nan 8.230 nan 0.000 0.727 196 S N -1.751 113.616 115.700 -0.555 0.000 3.749 196 S HA -0.218 4.249 4.470 -0.004 0.000 0.348 196 S C -0.001 174.167 174.600 -0.720 0.000 1.045 196 S CA 1.460 59.283 58.200 -0.628 0.000 1.051 196 S CB -0.502 62.517 63.200 -0.300 0.000 0.898 196 S HN 0.848 nan 8.310 nan 0.000 0.472 197 R N 0.057 120.092 120.500 -0.774 0.000 2.451 197 R HA 0.659 4.997 4.340 -0.004 0.000 0.307 197 R C -0.775 175.162 176.300 -0.606 0.000 0.965 197 R CA -0.206 55.573 56.100 -0.534 0.000 0.865 197 R CB 0.689 30.794 30.300 -0.327 0.000 1.174 197 R HN 0.177 nan 8.270 nan 0.000 0.455 198 F N 4.490 124.331 119.950 -0.181 0.000 2.399 198 F HA 0.594 5.119 4.527 -0.004 0.000 0.328 198 F C 0.076 175.807 175.800 -0.116 0.000 1.084 198 F CA -0.480 57.362 58.000 -0.264 0.000 1.053 198 F CB 0.953 39.821 39.000 -0.221 0.000 1.209 198 F HN 0.346 nan 8.300 nan 0.000 0.502 199 F N -1.066 118.987 119.950 0.173 0.000 2.662 199 F HA 0.591 5.116 4.527 -0.004 0.000 0.312 199 F C -1.141 174.737 175.800 0.130 0.000 1.113 199 F CA -1.565 56.512 58.000 0.128 0.000 0.951 199 F CB 0.744 39.816 39.000 0.121 0.000 1.344 199 F HN 0.413 nan 8.300 nan 0.000 0.462 200 D N 0.696 121.304 120.400 0.347 0.000 2.432 200 D HA 0.202 4.840 4.640 -0.004 0.000 0.258 200 D C 0.856 177.266 176.300 0.184 0.000 1.146 200 D CA -0.651 53.466 54.000 0.196 0.000 1.015 200 D CB 1.152 42.043 40.800 0.151 0.000 1.107 200 D HN 0.793 nan 8.370 nan 0.000 0.529 201 I N -0.358 120.193 120.570 -0.030 0.000 2.700 201 I HA -0.241 3.927 4.170 -0.004 0.000 0.261 201 I C 0.968 176.972 176.117 -0.189 0.000 1.219 201 I CA 0.992 62.206 61.300 -0.144 0.000 1.463 201 I CB -0.068 37.769 38.000 -0.273 0.000 1.092 201 I HN 0.328 nan 8.210 nan 0.000 0.452 202 H N -0.237 118.894 119.070 0.101 0.000 2.551 202 H HA 0.302 4.856 4.556 -0.004 0.000 0.271 202 H C 1.689 177.043 175.328 0.045 0.000 0.984 202 H CA 0.807 56.893 56.048 0.063 0.000 1.164 202 H CB 0.702 30.499 29.762 0.057 0.000 1.437 202 H HN 0.452 nan 8.280 nan 0.000 0.550 203 G N 0.505 109.406 108.800 0.168 0.000 2.179 203 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.220 203 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.220 203 G C 0.708 175.736 174.900 0.214 0.000 0.990 203 G CA 0.163 45.316 45.100 0.089 0.000 0.646 203 G HN 0.696 nan 8.290 nan 0.000 0.517 207 E N 4.005 124.225 120.200 0.033 0.000 2.418 207 E HA 0.603 4.951 4.350 -0.004 0.000 0.261 207 E C 0.274 176.846 176.600 -0.046 0.000 1.070 207 E CA 0.471 56.876 56.400 0.008 0.000 0.931 207 E CB 0.985 30.687 29.700 0.004 0.000 0.954 207 E HN 1.012 nan 8.360 nan 0.000 0.439 208 T N -0.607 113.903 114.554 -0.073 0.000 2.787 208 T HA 0.327 4.675 4.350 -0.004 0.000 0.297 208 T C -0.172 174.456 174.700 -0.120 0.000 1.221 208 T CA -1.174 60.829 62.100 -0.163 0.000 1.006 208 T CB 0.820 69.461 68.868 -0.378 0.000 1.328 208 T HN 0.233 nan 8.240 nan 0.000 0.509 212 E N 1.967 122.171 120.200 0.007 0.000 2.508 212 E HA 0.199 4.546 4.350 -0.004 0.000 0.217 212 E C 0.779 177.379 176.600 -0.000 0.000 0.896 212 E CA -0.177 56.223 56.400 -0.000 0.000 1.118 212 E CB -0.108 29.589 29.700 -0.006 0.000 1.133 212 E HN 0.361 nan 8.360 nan 0.000 0.526 213 K N 0.745 121.153 120.400 0.014 0.000 2.758 213 K HA 0.330 4.647 4.320 -0.004 0.000 0.208 213 K C -0.583 176.044 176.600 0.045 0.000 1.091 213 K CA -0.433 55.868 56.287 0.023 0.000 1.059 213 K CB 1.067 33.586 32.500 0.030 0.000 0.801 213 K HN -0.185 nan 8.250 nan 0.000 0.470 214 T N 1.335 115.912 114.554 0.039 0.000 2.856 214 T HA 0.457 4.805 4.350 -0.004 0.000 0.283 214 T C -0.974 173.774 174.700 0.080 0.000 1.008 214 T CA -0.633 61.503 62.100 0.060 0.000 0.997 214 T CB 1.254 70.138 68.868 0.027 0.000 0.992 214 T HN 0.116 nan 8.240 nan 0.000 0.454 215 L N 3.826 125.146 121.223 0.161 0.000 2.387 215 L HA 0.564 4.902 4.340 -0.004 0.000 0.259 215 L C 0.078 177.182 176.870 0.389 0.000 1.050 215 L CA -0.107 54.918 54.840 0.309 0.000 0.922 215 L CB 0.485 42.772 42.059 0.381 0.000 1.280 215 L HN 0.805 nan 8.230 nan 0.000 0.449 216 S N 1.176 116.996 115.700 0.201 0.000 2.615 216 S HA 0.575 5.043 4.470 -0.004 0.000 0.269 216 S C -0.480 173.790 174.600 -0.551 0.000 1.161 216 S CA -0.956 57.125 58.200 -0.199 0.000 0.817 216 S CB 0.887 63.922 63.200 -0.275 0.000 1.131 216 S HN 0.307 nan 8.310 nan 0.000 0.467 217 I N 1.373 121.268 120.570 -1.125 0.000 2.815 217 I HA 0.167 4.335 4.170 -0.004 0.000 0.291 217 I C 0.734 176.628 176.117 -0.372 0.000 1.209 217 I CA 0.313 61.064 61.300 -0.916 0.000 1.431 217 I CB 0.555 37.988 38.000 -0.944 0.000 1.351 217 I HN 0.907 nan 8.210 nan 0.000 0.585 221 K N 0.886 121.290 120.400 0.006 0.000 2.103 221 K HA 0.092 4.410 4.320 -0.004 0.000 0.204 221 K C 1.705 178.296 176.600 -0.016 0.000 1.052 221 K CA 0.763 57.055 56.287 0.008 0.000 0.945 221 K CB -0.540 31.979 32.500 0.031 0.000 0.722 221 K HN 0.341 nan 8.250 nan 0.000 0.443 222 L N 2.068 123.264 121.223 -0.045 0.000 2.046 222 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 222 L C 1.751 178.608 176.870 -0.022 0.000 1.077 222 L CA 1.853 56.658 54.840 -0.057 0.000 0.747 222 L CB -0.358 41.651 42.059 -0.084 0.000 0.896 222 L HN 0.018 nan 8.230 nan 0.000 0.432 223 K N -0.964 119.440 120.400 0.007 0.000 2.362 223 K HA -0.137 4.181 4.320 -0.004 0.000 0.200 223 K C 1.897 178.481 176.600 -0.027 0.000 1.046 223 K CA 1.079 57.364 56.287 -0.004 0.000 0.952 223 K CB -0.034 32.470 32.500 0.006 0.000 0.753 223 K HN 0.552 nan 8.250 nan 0.000 0.466 224 Q N 0.055 119.841 119.800 -0.023 0.000 2.398 224 Q HA 0.114 4.452 4.340 -0.004 0.000 0.204 224 Q C 0.252 176.224 176.000 -0.047 0.000 0.932 224 Q CA -0.177 55.607 55.803 -0.030 0.000 0.916 224 Q CB 0.405 29.134 28.738 -0.014 0.000 1.024 224 Q HN 0.196 nan 8.270 nan 0.000 0.504 225 A N 1.098 123.890 122.820 -0.046 0.000 2.531 225 A HA -0.048 4.269 4.320 -0.004 0.000 0.236 225 A C 0.950 178.462 177.584 -0.120 0.000 1.062 225 A CA 0.051 52.050 52.037 -0.063 0.000 0.760 225 A CB 0.318 19.289 19.000 -0.048 0.000 0.995 225 A HN 0.340 nan 8.150 nan 0.000 0.501 226 R N 0.477 120.863 120.500 -0.190 0.000 2.083 226 R HA -0.123 4.214 4.340 -0.004 0.000 0.237 226 R C -0.641 175.328 176.300 -0.551 0.000 1.137 226 R CA 1.572 57.423 56.100 -0.415 0.000 0.951 226 R CB -0.164 29.819 30.300 -0.529 0.000 0.851 226 R HN 0.735 nan 8.270 nan 0.000 0.434 227 Y N -1.342 118.936 120.300 -0.038 0.000 2.406 227 Y HA 0.343 4.891 4.550 -0.004 0.000 0.340 227 Y C -0.683 175.181 175.900 -0.061 0.000 0.975 227 Y CA -1.155 56.917 58.100 -0.045 0.000 1.056 227 Y CB 2.202 40.637 38.460 -0.042 0.000 1.210 227 Y HN -0.154 nan 8.280 nan 0.000 0.448 228 S N 4.631 120.387 115.700 0.094 0.000 2.669 228 S HA 0.638 5.105 4.470 -0.004 0.000 0.315 228 S C -1.038 173.571 174.600 0.014 0.000 1.106 228 S CA -0.489 57.721 58.200 0.017 0.000 1.107 228 S CB -0.280 62.914 63.200 -0.010 0.000 0.990 228 S HN 0.576 nan 8.310 nan 0.000 0.471 229 I N 4.787 125.353 120.570 -0.008 0.000 2.306 229 I HA 0.384 4.551 4.170 -0.004 0.000 0.288 229 I C 1.065 177.169 176.117 -0.022 0.000 1.036 229 I CA -0.681 60.608 61.300 -0.018 0.000 1.221 229 I CB 1.173 39.156 38.000 -0.029 0.000 1.385 229 I HN 0.703 nan 8.210 nan 0.000 0.472 230 G N 6.897 115.683 108.800 -0.022 0.000 2.390 230 G HA2 0.560 4.518 3.960 -0.004 0.000 0.270 230 G HA3 0.560 4.518 3.960 -0.004 0.000 0.270 230 G C -0.770 174.127 174.900 -0.004 0.000 1.211 230 G CA -0.370 44.722 45.100 -0.013 0.000 0.842 230 G HN 0.647 nan 8.290 nan 0.000 0.519 231 I N 1.708 122.287 120.570 0.015 0.000 2.439 231 I HA 0.743 4.911 4.170 -0.004 0.000 0.285 231 I C -0.207 175.929 176.117 0.032 0.000 1.021 231 I CA -0.449 60.866 61.300 0.025 0.000 1.091 231 I CB 1.327 39.351 38.000 0.040 0.000 1.242 231 I HN 0.766 nan 8.210 nan 0.000 0.439 235 E N 1.459 121.689 120.200 0.050 0.000 2.204 235 E HA -0.223 4.125 4.350 -0.004 0.000 0.195 235 E C 1.406 178.040 176.600 0.057 0.000 0.990 235 E CA 1.552 57.979 56.400 0.045 0.000 0.821 235 E CB -0.321 29.373 29.700 -0.011 0.000 0.750 235 E HN 0.817 nan 8.360 nan 0.000 0.477 236 E N 2.154 122.375 120.200 0.035 0.000 2.110 236 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 236 E C 1.948 178.561 176.600 0.022 0.000 0.988 236 E CA 1.460 57.871 56.400 0.017 0.000 0.804 236 E CB -0.050 29.651 29.700 0.003 0.000 0.745 236 E HN 0.218 nan 8.360 nan 0.000 0.458 237 K N -1.007 119.418 120.400 0.042 0.000 2.374 237 K HA -0.018 4.299 4.320 -0.004 0.000 0.196 237 K C 1.320 177.950 176.600 0.051 0.000 1.023 237 K CA 0.117 56.417 56.287 0.021 0.000 1.103 237 K CB -0.090 32.425 32.500 0.025 0.000 0.848 237 K HN 0.243 nan 8.250 nan 0.000 0.528 238 Y N 1.332 121.616 120.300 -0.027 0.000 2.069 238 Y HA -0.394 4.153 4.550 -0.004 0.000 0.278 238 Y C 2.290 178.181 175.900 -0.015 0.000 1.175 238 Y CA 2.512 60.601 58.100 -0.018 0.000 1.134 238 Y CB -0.538 37.916 38.460 -0.010 0.000 0.965 238 Y HN 0.189 nan 8.280 nan 0.000 0.498 239 S N -0.307 115.373 115.700 -0.035 0.000 2.359 239 S HA -0.172 4.295 4.470 -0.004 0.000 0.224 239 S C 2.321 176.856 174.600 -0.108 0.000 1.035 239 S CA 1.225 59.340 58.200 -0.141 0.000 1.018 239 S CB -1.707 61.488 63.200 -0.008 0.000 0.876 239 S HN 0.651 nan 8.310 nan 0.000 0.448 240 G N 1.957 110.721 108.800 -0.060 0.000 2.446 240 G HA2 -0.088 3.869 3.960 -0.004 0.000 0.217 240 G HA3 -0.088 3.869 3.960 -0.004 0.000 0.217 240 G C 1.454 176.428 174.900 0.122 0.000 1.168 240 G CA 1.061 46.186 45.100 0.042 0.000 0.771 240 G HN 0.575 nan 8.290 nan 0.000 0.551 241 I N 0.211 120.763 120.570 -0.031 0.000 2.252 241 I HA -0.065 4.102 4.170 -0.004 0.000 0.245 241 I C 2.572 178.562 176.117 -0.212 0.000 1.102 241 I CA 0.698 61.944 61.300 -0.091 0.000 1.385 241 I CB -0.148 37.782 38.000 -0.117 0.000 1.064 241 I HN 0.150 nan 8.210 nan 0.000 0.414 242 I N 0.758 121.129 120.570 -0.332 0.000 2.315 242 I HA -0.177 3.990 4.170 -0.004 0.000 0.248 242 I C 2.420 178.405 176.117 -0.220 0.000 1.117 242 I CA 1.471 62.538 61.300 -0.388 0.000 1.404 242 I CB -0.291 37.380 38.000 -0.549 0.000 1.071 242 I HN 0.194 nan 8.210 nan 0.000 0.419 243 G N 0.083 108.830 108.800 -0.088 0.000 2.418 243 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.217 243 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.217 243 G C 1.746 176.514 174.900 -0.220 0.000 1.158 243 G CA 0.697 45.810 45.100 0.022 0.000 0.771 243 G HN 0.535 nan 8.290 nan 0.000 0.545 244 A N 0.576 123.242 122.820 -0.257 0.000 1.902 244 A HA 0.080 4.398 4.320 -0.004 0.000 0.217 244 A C 2.451 179.844 177.584 -0.318 0.000 1.181 244 A CA 1.302 53.104 52.037 -0.392 0.000 0.623 244 A CB -0.431 18.492 19.000 -0.129 0.000 0.818 244 A HN 0.355 nan 8.150 nan 0.000 0.443 245 L N -1.122 119.920 121.223 -0.302 0.000 1.989 245 L HA -0.227 4.111 4.340 -0.004 0.000 0.211 245 L C 2.906 179.644 176.870 -0.219 0.000 1.071 245 L CA 1.842 56.485 54.840 -0.329 0.000 0.749 245 L CB -0.481 41.186 42.059 -0.654 0.000 0.890 245 L HN 0.344 nan 8.230 nan 0.000 0.431 246 R N -0.351 120.050 120.500 -0.165 0.000 2.120 246 R HA -0.091 4.247 4.340 -0.004 0.000 0.234 246 R C 2.209 178.377 176.300 -0.220 0.000 1.123 246 R CA 1.116 57.166 56.100 -0.083 0.000 0.975 246 R CB -0.586 29.716 30.300 0.003 0.000 0.866 246 R HN 0.428 nan 8.270 nan 0.000 0.446 247 G N 0.592 109.135 108.800 -0.428 0.000 2.650 247 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.214 247 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.214 247 G C 0.093 174.407 174.900 -0.978 0.000 1.136 247 G CA -0.075 44.524 45.100 -0.835 0.000 0.789 247 G HN 0.213 nan 8.290 nan 0.000 0.536 248 K N -1.009 119.029 120.400 -0.602 0.000 3.069 248 K HA -0.250 4.068 4.320 -0.004 0.000 0.267 248 K C 0.572 176.920 176.600 -0.419 0.000 1.082 248 K CA 0.870 56.915 56.287 -0.404 0.000 0.782 248 K CB -1.907 30.434 32.500 -0.265 0.000 1.230 248 K HN 0.519 nan 8.250 nan 0.000 0.488 249 Y N 0.178 120.347 120.300 -0.219 0.000 2.439 249 Y HA 0.049 4.597 4.550 -0.004 0.000 0.292 249 Y C 1.640 177.447 175.900 -0.155 0.000 1.130 249 Y CA 0.778 58.754 58.100 -0.206 0.000 1.254 249 Y CB -0.011 38.268 38.460 -0.301 0.000 1.000 249 Y HN 0.352 nan 8.280 nan 0.000 0.554 250 I N -1.880 118.659 120.570 -0.052 0.000 2.740 250 I HA 0.460 4.628 4.170 -0.004 0.000 0.303 250 I C 0.064 176.146 176.117 -0.058 0.000 1.044 250 I CA -1.004 60.268 61.300 -0.046 0.000 1.064 250 I CB 2.261 40.230 38.000 -0.052 0.000 1.249 250 I HN -0.068 nan 8.210 nan 0.000 0.433 251 N N 2.427 121.118 118.700 -0.014 0.000 2.170 251 N HA 0.265 5.003 4.740 -0.004 0.000 0.222 251 N C -0.834 174.695 175.510 0.031 0.000 1.218 251 N CA -0.233 52.822 53.050 0.008 0.000 0.889 251 N CB 0.170 38.677 38.487 0.033 0.000 1.083 251 N HN 0.653 nan 8.380 nan 0.000 0.520 252 C N 0.398 119.703 119.300 0.007 0.000 2.797 252 C HA 0.720 5.178 4.460 -0.004 0.000 0.306 252 C C -1.168 173.798 174.990 -0.040 0.000 1.207 252 C CA -1.011 57.996 59.018 -0.018 0.000 1.507 252 C CB 1.255 28.974 27.740 -0.035 0.000 2.028 252 C HN 0.398 nan 8.230 nan 0.000 0.475 253 L N 2.734 123.930 121.223 -0.046 0.000 2.438 253 L HA 0.810 5.148 4.340 -0.004 0.000 0.270 253 L C -1.123 175.728 176.870 -0.031 0.000 0.972 253 L CA -0.112 54.698 54.840 -0.050 0.000 0.831 253 L CB 1.783 43.794 42.059 -0.081 0.000 1.273 253 L HN 0.510 nan 8.230 nan 0.000 0.405 254 V N 4.729 124.633 119.914 -0.016 0.000 2.357 254 V HA 0.797 4.915 4.120 -0.004 0.000 0.284 254 V C 0.124 176.224 176.094 0.011 0.000 1.018 254 V CA -0.067 62.235 62.300 0.004 0.000 0.841 254 V CB 1.153 32.987 31.823 0.020 0.000 0.991 254 V HN 0.947 nan 8.190 nan 0.000 0.437 255 T N 3.450 118.013 114.554 0.014 0.000 2.645 255 T HA 0.451 4.799 4.350 -0.004 0.000 0.300 255 T C -1.400 173.317 174.700 0.028 0.000 1.210 255 T CA -0.614 61.497 62.100 0.019 0.000 1.034 255 T CB 1.758 70.630 68.868 0.007 0.000 1.537 255 T HN 0.786 nan 8.240 nan 0.000 0.492 256 N N -0.216 118.504 118.700 0.033 0.000 2.471 256 N HA 0.362 5.100 4.740 -0.004 0.000 0.288 256 N C 1.159 176.693 175.510 0.041 0.000 1.220 256 N CA 0.040 53.113 53.050 0.038 0.000 0.893 256 N CB 0.908 39.419 38.487 0.041 0.000 1.256 256 N HN 0.557 nan 8.380 nan 0.000 0.534 257 S N -0.067 115.659 115.700 0.043 0.000 2.383 257 S HA -0.147 4.321 4.470 -0.004 0.000 0.227 257 S C 1.521 176.157 174.600 0.060 0.000 1.026 257 S CA 1.132 59.365 58.200 0.055 0.000 0.981 257 S CB -0.849 62.385 63.200 0.057 0.000 0.818 257 S HN 0.555 nan 8.310 nan 0.000 0.472 258 S N 2.075 117.805 115.700 0.051 0.000 2.359 258 S HA -0.130 4.337 4.470 -0.004 0.000 0.223 258 S C 2.107 176.743 174.600 0.060 0.000 1.039 258 S CA 1.939 60.169 58.200 0.049 0.000 1.042 258 S CB -1.203 62.020 63.200 0.039 0.000 0.915 258 S HN 0.731 nan 8.310 nan 0.000 0.439 259 T N 2.358 116.950 114.554 0.064 0.000 2.777 259 T HA 0.047 4.395 4.350 -0.004 0.000 0.266 259 T C 2.202 176.960 174.700 0.098 0.000 1.040 259 T CA 1.054 63.206 62.100 0.086 0.000 1.141 259 T CB -0.601 68.308 68.868 0.069 0.000 0.868 259 T HN 0.462 nan 8.240 nan 0.000 0.444 260 A N 2.296 125.160 122.820 0.074 0.000 1.884 260 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 260 A C 2.249 179.895 177.584 0.104 0.000 1.197 260 A CA 1.890 53.972 52.037 0.076 0.000 0.637 260 A CB -0.622 18.413 19.000 0.058 0.000 0.827 260 A HN 0.600 nan 8.150 nan 0.000 0.450 261 E N -0.151 120.109 120.200 0.101 0.000 2.051 261 E HA -0.172 4.176 4.350 -0.004 0.000 0.192 261 E C 2.061 178.729 176.600 0.112 0.000 0.991 261 E CA 1.182 57.647 56.400 0.108 0.000 0.799 261 E CB -0.459 29.300 29.700 0.098 0.000 0.748 261 E HN 0.643 nan 8.360 nan 0.000 0.449 262 L N 0.859 122.146 121.223 0.108 0.000 2.051 262 L HA -0.239 4.099 4.340 -0.004 0.000 0.214 262 L C 2.551 179.592 176.870 0.284 0.000 1.076 262 L CA 1.132 56.042 54.840 0.115 0.000 0.758 262 L CB -0.445 41.675 42.059 0.101 0.000 0.890 262 L HN 0.151 nan 8.230 nan 0.000 0.433 263 L N -1.360 120.039 121.223 0.294 0.000 2.291 263 L HA -0.171 4.167 4.340 -0.004 0.000 0.214 263 L C 2.041 179.116 176.870 0.341 0.000 1.120 263 L CA 0.268 55.315 54.840 0.344 0.000 0.799 263 L CB -0.229 41.959 42.059 0.216 0.000 0.925 263 L HN 0.253 nan 8.230 nan 0.000 0.446 264 L N -0.522 120.826 121.223 0.208 0.000 2.477 264 L HA 0.094 4.432 4.340 -0.004 0.000 0.220 264 L C 1.353 178.280 176.870 0.095 0.000 1.106 264 L CA 0.787 55.694 54.840 0.112 0.000 0.851 264 L CB -0.773 41.321 42.059 0.059 0.000 0.994 264 L HN 0.070 nan 8.230 nan 0.000 0.462 265 K N 0.000 120.473 120.400 0.122 0.000 2.780 265 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 265 K CA 0.000 56.341 56.287 0.091 0.000 0.838 265 K CB 0.000 32.539 32.500 0.065 0.000 1.064 265 K HN 0.000 nan 8.250 nan 0.000 0.543