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 2bv8_1_N DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQLDALANM IAEGNKRLDI VNRINSNASA DATA SEQUENCE IVSNSARALF AEQPQLIQPG GXAYTNRRMA ACLRDMEIVL RYVSYAEIAG DATA SEQUENCE DSSVLDDRCL NGLRETYQAL GTPGSSVAVA IEKMKEASVS DANDSSGTPS DATA SEQUENCE GDCSSLSAEL GTYFDRAASA VS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 2.077 123.306 121.223 0.010 0.000 2.365 2 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 2 L C -0.885 176.001 176.870 0.026 0.000 1.000 2 L CA -0.767 54.085 54.840 0.020 0.000 0.819 2 L CB 2.035 44.104 42.059 0.017 0.000 1.284 2 L HN 0.845 nan 8.230 nan 0.000 0.418 3 D N 1.570 122.005 120.400 0.058 0.000 2.478 3 D HA 0.370 5.010 4.640 -0.000 0.000 0.263 3 D C 0.900 177.224 176.300 0.041 0.000 1.153 3 D CA -0.355 53.692 54.000 0.078 0.000 1.038 3 D CB 1.041 41.946 40.800 0.174 0.000 1.120 3 D HN 0.461 nan 8.370 nan 0.000 0.564 4 A N -0.746 122.036 122.820 -0.064 0.000 1.972 4 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 4 A C 1.955 179.374 177.584 -0.275 0.000 1.169 4 A CA 1.061 52.958 52.037 -0.233 0.000 0.635 4 A CB -1.074 17.679 19.000 -0.412 0.000 0.810 4 A HN 0.516 nan 8.150 nan 0.000 0.446 5 F N 0.173 120.131 119.950 0.013 0.000 2.084 5 F HA -0.039 4.488 4.527 -0.000 0.000 0.296 5 F C 2.819 178.622 175.800 0.004 0.000 1.111 5 F CA 1.045 59.050 58.000 0.010 0.000 1.224 5 F CB -0.816 38.188 39.000 0.006 0.000 0.991 5 F HN 0.227 nan 8.300 nan 0.000 0.471 6 A N -0.143 122.796 122.820 0.199 0.000 1.972 6 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 6 A C 2.177 179.793 177.584 0.053 0.000 1.169 6 A CA 1.872 53.970 52.037 0.101 0.000 0.635 6 A CB -0.787 18.259 19.000 0.077 0.000 0.810 6 A HN 0.379 nan 8.150 nan 0.000 0.446 7 K N -0.333 120.087 120.400 0.033 0.000 2.057 7 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 7 K C 1.706 178.310 176.600 0.007 0.000 1.050 7 K CA 1.555 57.848 56.287 0.010 0.000 0.935 7 K CB -0.246 32.251 32.500 -0.005 0.000 0.715 7 K HN 0.203 nan 8.250 nan 0.000 0.439 8 V N 0.387 120.304 119.914 0.005 0.000 2.343 8 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 8 V C 2.244 178.351 176.094 0.021 0.000 1.051 8 V CA 1.506 63.812 62.300 0.009 0.000 1.036 8 V CB -0.198 31.631 31.823 0.010 0.000 0.654 8 V HN 0.169 nan 8.190 nan 0.000 0.451 9 V N 0.303 120.238 119.914 0.035 0.000 2.343 9 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 9 V C 2.706 178.803 176.094 0.004 0.000 1.051 9 V CA 2.072 64.385 62.300 0.023 0.000 1.036 9 V CB -0.987 30.856 31.823 0.034 0.000 0.654 9 V HN 0.568 nan 8.190 nan 0.000 0.451 10 A N -0.886 121.939 122.820 0.008 0.000 1.933 10 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 10 A C 2.142 179.724 177.584 -0.004 0.000 1.175 10 A CA 1.916 53.952 52.037 -0.000 0.000 0.628 10 A CB -0.429 18.573 19.000 0.003 0.000 0.814 10 A HN 0.653 nan 8.150 nan 0.000 0.444 11 Q N -0.652 119.148 119.800 -0.000 0.000 2.119 11 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 11 Q C 2.405 178.403 176.000 -0.003 0.000 0.972 11 Q CA 1.300 57.103 55.803 -0.000 0.000 0.847 11 Q CB -0.365 28.374 28.738 0.002 0.000 0.903 11 Q HN 0.679 nan 8.270 nan 0.000 0.433 12 A N 1.209 124.027 122.820 -0.003 0.000 1.898 12 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 12 A C 1.693 179.259 177.584 -0.030 0.000 1.181 12 A CA 1.740 53.771 52.037 -0.009 0.000 0.620 12 A CB -0.548 18.448 19.000 -0.006 0.000 0.819 12 A HN 0.363 nan 8.150 nan 0.000 0.442 13 D N -0.224 120.154 120.400 -0.037 0.000 2.144 13 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 13 D C 1.947 178.226 176.300 -0.035 0.000 0.984 13 D CA 1.362 55.332 54.000 -0.051 0.000 0.834 13 D CB -0.146 40.626 40.800 -0.047 0.000 0.955 13 D HN 0.340 nan 8.370 nan 0.000 0.465 14 A N 0.147 122.954 122.820 -0.021 0.000 2.019 14 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 14 A C 2.031 179.608 177.584 -0.012 0.000 1.164 14 A CA 1.084 53.112 52.037 -0.014 0.000 0.644 14 A CB -0.344 18.651 19.000 -0.009 0.000 0.805 14 A HN 0.263 nan 8.150 nan 0.000 0.449 15 R N -1.371 119.122 120.500 -0.011 0.000 2.334 15 R HA 0.264 4.604 4.340 -0.000 0.000 0.216 15 R C 1.069 177.364 176.300 -0.009 0.000 0.905 15 R CA 0.418 56.516 56.100 -0.004 0.000 1.064 15 R CB -0.013 30.289 30.300 0.004 0.000 1.046 15 R HN 0.586 nan 8.270 nan 0.000 0.508 16 G N 2.048 110.832 108.800 -0.027 0.000 2.249 16 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.273 16 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.273 16 G C -0.403 174.472 174.900 -0.042 0.000 1.036 16 G CA 0.298 45.373 45.100 -0.042 0.000 0.824 16 G HN 0.416 nan 8.290 nan 0.000 0.504 17 E N -1.295 118.879 120.200 -0.043 0.000 2.256 17 E HA 0.628 4.978 4.350 -0.000 0.000 0.267 17 E C -0.187 176.392 176.600 -0.036 0.000 0.892 17 E CA -1.089 55.316 56.400 0.008 0.000 0.775 17 E CB 1.243 30.975 29.700 0.053 0.000 1.207 17 E HN 0.091 nan 8.360 nan 0.000 0.420 18 F N 1.180 121.136 119.950 0.010 0.000 2.490 18 F HA 0.103 4.630 4.527 -0.000 0.000 0.336 18 F C 0.732 176.540 175.800 0.014 0.000 1.178 18 F CA -0.244 57.763 58.000 0.012 0.000 1.301 18 F CB 0.359 39.365 39.000 0.010 0.000 1.175 18 F HN 0.215 nan 8.300 nan 0.000 0.593 19 L N 1.957 123.291 121.223 0.186 0.000 2.485 19 L HA 0.086 4.426 4.340 -0.000 0.000 0.275 19 L C 0.631 177.569 176.870 0.114 0.000 1.207 19 L CA -0.250 54.660 54.840 0.117 0.000 0.855 19 L CB 0.103 42.223 42.059 0.102 0.000 1.114 19 L HN 0.728 nan 8.230 nan 0.000 0.485 20 S N 1.361 117.106 115.700 0.076 0.000 2.645 20 S HA 0.206 4.676 4.470 -0.000 0.000 0.266 20 S C 0.910 175.539 174.600 0.048 0.000 1.258 20 S CA -0.791 57.444 58.200 0.059 0.000 0.990 20 S CB 0.852 64.078 63.200 0.042 0.000 0.967 20 S HN 0.606 nan 8.310 nan 0.000 0.556 21 N N 1.147 119.869 118.700 0.036 0.000 2.120 21 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 21 N C 1.678 177.204 175.510 0.028 0.000 1.024 21 N CA 1.797 54.864 53.050 0.029 0.000 0.852 21 N CB -1.247 37.252 38.487 0.020 0.000 1.003 21 N HN 0.755 nan 8.380 nan 0.000 0.424 22 T N 1.398 115.966 114.554 0.024 0.000 2.867 22 T HA -0.068 4.281 4.350 -0.000 0.000 0.268 22 T C 1.935 176.648 174.700 0.021 0.000 1.057 22 T CA 0.929 63.040 62.100 0.019 0.000 1.136 22 T CB -0.051 68.826 68.868 0.015 0.000 0.874 22 T HN 0.327 nan 8.240 nan 0.000 0.466 23 Q N 0.320 120.136 119.800 0.028 0.000 2.046 23 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 23 Q C 2.349 178.373 176.000 0.041 0.000 0.975 23 Q CA 1.053 56.874 55.803 0.030 0.000 0.836 23 Q CB -0.305 28.456 28.738 0.038 0.000 0.896 23 Q HN 0.438 nan 8.270 nan 0.000 0.428 24 L N 0.710 121.963 121.223 0.050 0.000 2.083 24 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 24 L C 1.770 178.672 176.870 0.053 0.000 1.083 24 L CA 0.845 55.722 54.840 0.061 0.000 0.752 24 L CB -0.295 41.799 42.059 0.058 0.000 0.899 24 L HN 0.200 nan 8.230 nan 0.000 0.433 25 D N 0.114 120.536 120.400 0.038 0.000 2.117 25 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 25 D C 2.236 178.553 176.300 0.029 0.000 0.987 25 D CA 1.546 55.565 54.000 0.032 0.000 0.829 25 D CB -0.055 40.758 40.800 0.022 0.000 0.961 25 D HN 0.314 nan 8.370 nan 0.000 0.460 26 A N 0.430 123.261 122.820 0.018 0.000 1.930 26 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 26 A C 2.376 179.959 177.584 -0.001 0.000 1.175 26 A CA 0.863 52.899 52.037 -0.001 0.000 0.627 26 A CB -0.704 18.285 19.000 -0.020 0.000 0.815 26 A HN 0.209 nan 8.150 nan 0.000 0.443 27 L N -0.775 120.467 121.223 0.033 0.000 2.093 27 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 27 L C 3.039 180.004 176.870 0.158 0.000 1.085 27 L CA 0.991 55.890 54.840 0.099 0.000 0.755 27 L CB -0.539 41.638 42.059 0.197 0.000 0.904 27 L HN 0.401 nan 8.230 nan 0.000 0.435 28 A N 0.485 123.368 122.820 0.105 0.000 1.933 28 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 28 A C 2.074 179.707 177.584 0.082 0.000 1.175 28 A CA 2.162 54.255 52.037 0.094 0.000 0.628 28 A CB -0.800 18.237 19.000 0.062 0.000 0.814 28 A HN 0.512 nan 8.150 nan 0.000 0.444 29 N N -0.591 118.143 118.700 0.056 0.000 2.166 29 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 29 N C 1.722 177.262 175.510 0.050 0.000 1.019 29 N CA 2.012 55.086 53.050 0.041 0.000 0.856 29 N CB -0.351 38.147 38.487 0.019 0.000 0.993 29 N HN 0.531 nan 8.380 nan 0.000 0.426 30 M N -0.311 119.319 119.600 0.049 0.000 2.086 30 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 30 M C 1.611 178.014 176.300 0.173 0.000 1.067 30 M CA 1.027 56.360 55.300 0.055 0.000 1.116 30 M CB -0.238 32.294 32.600 -0.113 0.000 1.348 30 M HN 0.188 nan 8.290 nan 0.000 0.407 31 I N 0.646 121.353 120.570 0.229 0.000 2.208 31 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 31 I C 2.718 178.898 176.117 0.104 0.000 1.097 31 I CA 1.701 63.109 61.300 0.181 0.000 1.363 31 I CB -1.640 36.442 38.000 0.137 0.000 1.051 31 I HN 0.244 nan 8.210 nan 0.000 0.413 32 A N 0.113 122.982 122.820 0.082 0.000 1.972 32 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 32 A C 1.995 179.610 177.584 0.052 0.000 1.169 32 A CA 1.266 53.336 52.037 0.056 0.000 0.635 32 A CB -0.404 18.622 19.000 0.044 0.000 0.810 32 A HN 0.396 nan 8.150 nan 0.000 0.446 33 E N -0.188 120.047 120.200 0.059 0.000 2.476 33 E HA 0.034 4.383 4.350 -0.000 0.000 0.191 33 E C 1.860 178.498 176.600 0.063 0.000 1.064 33 E CA 0.510 56.941 56.400 0.052 0.000 0.866 33 E CB -0.213 29.514 29.700 0.045 0.000 0.952 33 E HN 0.588 nan 8.360 nan 0.000 0.492 34 G N 2.300 111.145 108.800 0.076 0.000 2.480 34 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 34 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 34 G C 1.509 176.444 174.900 0.060 0.000 1.200 34 G CA 0.479 45.627 45.100 0.080 0.000 0.782 34 G HN 0.231 nan 8.290 nan 0.000 0.554 35 N N 0.783 119.511 118.700 0.046 0.000 2.094 35 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 35 N C 2.177 177.711 175.510 0.039 0.000 1.023 35 N CA 1.113 54.185 53.050 0.037 0.000 0.857 35 N CB -0.254 38.251 38.487 0.030 0.000 1.013 35 N HN 0.406 nan 8.380 nan 0.000 0.426 36 K N 0.716 121.140 120.400 0.041 0.000 2.057 36 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 36 K C 2.140 178.770 176.600 0.049 0.000 1.049 36 K CA 0.677 56.989 56.287 0.040 0.000 0.931 36 K CB -0.075 32.447 32.500 0.037 0.000 0.714 36 K HN 0.146 nan 8.250 nan 0.000 0.440 37 R N 1.293 121.827 120.500 0.057 0.000 2.096 37 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 37 R C 2.251 178.589 176.300 0.064 0.000 1.127 37 R CA 0.980 57.121 56.100 0.068 0.000 0.968 37 R CB -0.179 30.169 30.300 0.080 0.000 0.861 37 R HN 0.119 nan 8.270 nan 0.000 0.440 38 L N 0.617 121.874 121.223 0.056 0.000 2.046 38 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 38 L C 2.039 178.935 176.870 0.044 0.000 1.077 38 L CA 1.264 56.133 54.840 0.048 0.000 0.747 38 L CB -0.514 41.569 42.059 0.040 0.000 0.896 38 L HN 0.238 nan 8.230 nan 0.000 0.432 39 D N 0.302 120.727 120.400 0.041 0.000 2.123 39 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 39 D C 2.276 178.603 176.300 0.044 0.000 0.992 39 D CA 1.374 55.397 54.000 0.038 0.000 0.833 39 D CB -0.004 40.816 40.800 0.034 0.000 0.954 39 D HN 0.348 nan 8.370 nan 0.000 0.455 40 I N 0.542 121.144 120.570 0.053 0.000 2.226 40 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 40 I C 2.475 178.632 176.117 0.067 0.000 1.100 40 I CA 0.629 61.968 61.300 0.064 0.000 1.374 40 I CB -0.229 37.819 38.000 0.079 0.000 1.057 40 I HN -0.107 nan 8.210 nan 0.000 0.413 41 V N 1.167 121.118 119.914 0.062 0.000 2.427 41 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 41 V C 2.229 178.351 176.094 0.046 0.000 1.051 41 V CA 2.001 64.335 62.300 0.056 0.000 1.048 41 V CB -0.861 30.995 31.823 0.055 0.000 0.666 41 V HN 0.456 nan 8.190 nan 0.000 0.456 42 N N 0.403 119.128 118.700 0.042 0.000 2.223 42 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 42 N C 1.945 177.476 175.510 0.034 0.000 1.016 42 N CA 1.376 54.447 53.050 0.034 0.000 0.863 42 N CB -0.179 38.326 38.487 0.030 0.000 0.983 42 N HN 0.398 nan 8.380 nan 0.000 0.429 43 R N -0.161 120.363 120.500 0.040 0.000 2.081 43 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 43 R C 2.179 178.505 176.300 0.043 0.000 1.131 43 R CA 1.266 57.389 56.100 0.039 0.000 0.960 43 R CB -0.256 30.070 30.300 0.043 0.000 0.856 43 R HN 0.321 nan 8.270 nan 0.000 0.436 44 I N 1.206 121.808 120.570 0.055 0.000 2.142 44 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 44 I C 1.677 177.816 176.117 0.037 0.000 1.078 44 I CA 1.129 62.465 61.300 0.060 0.000 1.343 44 I CB -0.462 37.581 38.000 0.072 0.000 1.046 44 I HN 0.173 nan 8.210 nan 0.000 0.405 45 N N 0.867 119.584 118.700 0.028 0.000 2.061 45 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 45 N C 1.921 177.443 175.510 0.020 0.000 1.030 45 N CA 1.682 54.744 53.050 0.020 0.000 0.856 45 N CB -0.533 37.968 38.487 0.023 0.000 1.023 45 N HN 0.215 nan 8.380 nan 0.000 0.424 46 S N 0.347 116.061 115.700 0.022 0.000 2.481 46 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 46 S C 0.762 175.373 174.600 0.019 0.000 0.996 46 S CA 0.574 58.786 58.200 0.019 0.000 0.942 46 S CB -0.094 63.117 63.200 0.019 0.000 0.768 46 S HN 0.450 nan 8.310 nan 0.000 0.520 47 N N 0.318 119.031 118.700 0.022 0.000 2.238 47 N HA 0.406 5.146 4.740 -0.000 0.000 0.235 47 N C 1.183 176.706 175.510 0.023 0.000 1.209 47 N CA 0.338 53.400 53.050 0.021 0.000 0.879 47 N CB 0.353 38.853 38.487 0.022 0.000 1.136 47 N HN 0.234 nan 8.380 nan 0.000 0.517 48 A N 0.756 123.589 122.820 0.022 0.000 1.873 48 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 48 A C 2.304 179.901 177.584 0.021 0.000 1.193 48 A CA 2.335 54.385 52.037 0.022 0.000 0.629 48 A CB -0.948 18.059 19.000 0.011 0.000 0.826 48 A HN 0.413 nan 8.150 nan 0.000 0.447 49 S N -0.054 115.657 115.700 0.018 0.000 2.383 49 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 49 S C 2.105 176.716 174.600 0.020 0.000 1.026 49 S CA 1.442 59.654 58.200 0.020 0.000 0.981 49 S CB -0.664 62.547 63.200 0.018 0.000 0.818 49 S HN 0.971 nan 8.310 nan 0.000 0.472 50 A N 1.962 124.792 122.820 0.016 0.000 1.898 50 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 50 A C 2.241 179.830 177.584 0.008 0.000 1.181 50 A CA 1.352 53.396 52.037 0.012 0.000 0.620 50 A CB -0.856 18.149 19.000 0.009 0.000 0.819 50 A HN 0.586 nan 8.150 nan 0.000 0.442 51 I N -0.548 120.029 120.570 0.012 0.000 2.208 51 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 51 I C 2.359 178.481 176.117 0.008 0.000 1.097 51 I CA 1.238 62.543 61.300 0.009 0.000 1.363 51 I CB -0.292 37.727 38.000 0.031 0.000 1.051 51 I HN 0.170 nan 8.210 nan 0.000 0.413 52 V N -0.056 119.870 119.914 0.021 0.000 2.283 52 V HA -0.226 3.893 4.120 -0.000 0.000 0.243 52 V C 2.473 178.576 176.094 0.015 0.000 1.039 52 V CA 2.187 64.500 62.300 0.023 0.000 1.016 52 V CB -0.395 31.449 31.823 0.035 0.000 0.650 52 V HN 0.362 nan 8.190 nan 0.000 0.449 53 S N 0.614 116.328 115.700 0.023 0.000 2.368 53 S HA -0.152 4.317 4.470 -0.000 0.000 0.224 53 S C 1.836 176.445 174.600 0.015 0.000 1.029 53 S CA 1.303 59.523 58.200 0.033 0.000 0.988 53 S CB -0.441 62.782 63.200 0.039 0.000 0.838 53 S HN 0.582 nan 8.310 nan 0.000 0.462 54 N N 1.685 120.385 118.700 0.001 0.000 2.166 54 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 54 N C 1.761 177.245 175.510 -0.042 0.000 1.019 54 N CA 0.988 54.030 53.050 -0.013 0.000 0.856 54 N CB -0.526 37.952 38.487 -0.015 0.000 0.993 54 N HN 0.260 nan 8.380 nan 0.000 0.426 55 S N 0.716 116.383 115.700 -0.054 0.000 2.383 55 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 55 S C 2.084 176.585 174.600 -0.165 0.000 1.026 55 S CA 0.954 59.097 58.200 -0.095 0.000 0.981 55 S CB -0.197 62.954 63.200 -0.082 0.000 0.818 55 S HN 0.490 nan 8.310 nan 0.000 0.472 56 A N 1.998 124.723 122.820 -0.157 0.000 1.898 56 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 56 A C 2.146 179.515 177.584 -0.358 0.000 1.181 56 A CA 1.013 52.852 52.037 -0.331 0.000 0.620 56 A CB -0.433 18.553 19.000 -0.023 0.000 0.819 56 A HN 0.319 nan 8.150 nan 0.000 0.442 57 R N -0.604 119.856 120.500 -0.067 0.000 2.083 57 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 57 R C 2.509 178.781 176.300 -0.047 0.000 1.137 57 R CA 1.444 57.559 56.100 0.026 0.000 0.951 57 R CB -0.541 29.780 30.300 0.036 0.000 0.851 57 R HN 0.529 nan 8.270 nan 0.000 0.434 58 A N 1.212 123.974 122.820 -0.096 0.000 1.902 58 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 58 A C 2.118 179.611 177.584 -0.152 0.000 1.181 58 A CA 1.159 53.139 52.037 -0.095 0.000 0.623 58 A CB -0.555 18.391 19.000 -0.090 0.000 0.818 58 A HN 0.280 nan 8.150 nan 0.000 0.443 59 L N -1.131 119.916 121.223 -0.294 0.000 2.012 59 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 59 L C 2.085 178.755 176.870 -0.333 0.000 1.073 59 L CA 2.193 56.804 54.840 -0.383 0.000 0.748 59 L CB -0.776 40.914 42.059 -0.614 0.000 0.891 59 L HN 0.334 nan 8.230 nan 0.000 0.431 60 F N -0.112 119.836 119.950 -0.004 0.000 2.407 60 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 60 F C 2.454 178.254 175.800 0.000 0.000 1.097 60 F CA 0.637 58.638 58.000 0.001 0.000 1.422 60 F CB -1.554 37.450 39.000 0.008 0.000 1.067 60 F HN 0.204 nan 8.300 nan 0.000 0.539 61 A N 0.054 122.936 122.820 0.103 0.000 1.897 61 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 61 A C 2.132 179.739 177.584 0.038 0.000 1.181 61 A CA 1.409 53.486 52.037 0.066 0.000 0.620 61 A CB -0.625 18.395 19.000 0.033 0.000 0.821 61 A HN 0.374 nan 8.150 nan 0.000 0.443 62 E N -0.478 119.726 120.200 0.007 0.000 2.208 62 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 62 E C 0.182 176.790 176.600 0.014 0.000 0.988 62 E CA 0.702 57.100 56.400 -0.002 0.000 0.828 62 E CB 0.057 29.738 29.700 -0.031 0.000 0.763 62 E HN 0.673 nan 8.360 nan 0.000 0.478 63 Q N 0.225 120.049 119.800 0.040 0.000 3.122 63 Q HA 0.132 4.472 4.340 -0.000 0.000 0.282 63 Q C -2.166 173.906 176.000 0.120 0.000 0.947 63 Q CA -1.296 54.544 55.803 0.062 0.000 0.812 63 Q CB 1.314 30.081 28.738 0.048 0.000 1.333 63 Q HN 0.091 nan 8.270 nan 0.000 0.430 64 P HA -0.241 nan 4.420 nan 0.000 0.225 64 P C 1.042 178.380 177.300 0.063 0.000 1.148 64 P CA 1.219 64.374 63.100 0.091 0.000 0.779 64 P CB 0.352 32.085 31.700 0.054 0.000 0.780 65 Q N 0.016 119.847 119.800 0.051 0.000 2.364 65 Q HA -0.066 4.274 4.340 -0.000 0.000 0.207 65 Q C 2.140 178.165 176.000 0.041 0.000 0.970 65 Q CA 0.903 56.722 55.803 0.027 0.000 0.888 65 Q CB -1.377 27.370 28.738 0.015 0.000 0.951 65 Q HN 0.341 nan 8.270 nan 0.000 0.469 66 L N 0.723 122.002 121.223 0.093 0.000 2.141 66 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 66 L C 1.859 178.749 176.870 0.033 0.000 1.094 66 L CA 0.731 55.636 54.840 0.109 0.000 0.763 66 L CB -0.444 41.771 42.059 0.261 0.000 0.908 66 L HN 0.274 nan 8.230 nan 0.000 0.437 67 I N -3.451 117.112 120.570 -0.013 0.000 3.956 67 I HA 0.158 4.328 4.170 -0.000 0.000 0.333 67 I C 0.820 176.944 176.117 0.013 0.000 1.302 67 I CA -0.520 60.744 61.300 -0.060 0.000 1.122 67 I CB -1.035 36.836 38.000 -0.216 0.000 1.013 67 I HN 0.074 nan 8.210 nan 0.000 0.405 68 Q N 2.332 122.110 119.800 -0.037 0.000 2.394 68 Q HA 0.288 4.628 4.340 -0.000 0.000 0.248 68 Q C -2.182 173.617 176.000 -0.336 0.000 0.992 68 Q CA -1.616 54.111 55.803 -0.127 0.000 0.888 68 Q CB 0.114 28.791 28.738 -0.101 0.000 1.257 68 Q HN 0.137 nan 8.270 nan 0.000 0.462 69 P HA -0.113 nan 4.420 nan 0.000 0.262 69 P C 0.340 177.290 177.300 -0.583 0.000 1.182 69 P CA 1.429 63.742 63.100 -1.311 0.000 0.761 69 P CB 0.374 31.576 31.700 -0.829 0.000 0.795 70 G N 1.945 110.510 108.800 -0.392 0.000 2.241 70 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 70 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 70 G C 0.711 175.604 174.900 -0.012 0.000 0.998 70 G CA -0.118 44.925 45.100 -0.094 0.000 0.621 70 G HN 0.873 nan 8.290 nan 0.000 0.519 74 Y N 2.569 122.814 120.300 -0.092 0.000 2.309 74 Y HA 0.479 5.029 4.550 -0.000 0.000 0.327 74 Y C 0.671 176.533 175.900 -0.064 0.000 1.172 74 Y CA 1.178 59.223 58.100 -0.090 0.000 1.280 74 Y CB 0.690 39.113 38.460 -0.062 0.000 1.234 74 Y HN 1.385 nan 8.280 nan 0.000 0.512 75 T N 2.060 116.085 114.554 -0.882 0.000 0.541 75 T HA -0.195 4.155 4.350 -0.000 0.000 0.774 75 T C -0.060 174.451 174.700 -0.315 0.000 0.992 75 T CA -0.120 61.576 62.100 -0.673 0.000 4.077 75 T CB -0.950 67.636 68.868 -0.470 0.000 2.303 75 T HN 0.827 nan 8.240 nan 0.000 0.398 76 N N 0.915 119.479 118.700 -0.227 0.000 2.309 76 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 76 N C 1.995 177.447 175.510 -0.096 0.000 1.018 76 N CA 1.446 54.414 53.050 -0.137 0.000 0.876 76 N CB -0.397 38.031 38.487 -0.100 0.000 0.972 76 N HN 0.669 nan 8.380 nan 0.000 0.434 77 R N 1.303 121.746 120.500 -0.095 0.000 2.081 77 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 77 R C 1.970 178.247 176.300 -0.038 0.000 1.131 77 R CA 1.082 57.149 56.100 -0.054 0.000 0.960 77 R CB 0.111 30.382 30.300 -0.048 0.000 0.856 77 R HN 0.154 nan 8.270 nan 0.000 0.436 78 R N -0.298 120.169 120.500 -0.056 0.000 2.090 78 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 78 R C 2.243 178.534 176.300 -0.015 0.000 1.110 78 R CA 1.273 57.361 56.100 -0.020 0.000 0.973 78 R CB -0.290 30.002 30.300 -0.013 0.000 0.869 78 R HN 0.215 nan 8.270 nan 0.000 0.440 79 M N 0.964 120.527 119.600 -0.062 0.000 2.159 79 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 79 M C 2.026 178.331 176.300 0.009 0.000 1.063 79 M CA 1.597 56.862 55.300 -0.058 0.000 1.110 79 M CB -0.267 32.257 32.600 -0.126 0.000 1.374 79 M HN 0.089 nan 8.290 nan 0.000 0.411 80 A N -0.366 122.452 122.820 -0.003 0.000 1.929 80 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 80 A C 2.365 179.974 177.584 0.042 0.000 1.176 80 A CA 1.676 53.724 52.037 0.020 0.000 0.628 80 A CB -1.320 17.682 19.000 0.005 0.000 0.816 80 A HN 0.631 nan 8.150 nan 0.000 0.444 81 A N -1.030 121.815 122.820 0.042 0.000 1.933 81 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 81 A C 2.378 180.020 177.584 0.097 0.000 1.175 81 A CA 1.652 53.729 52.037 0.066 0.000 0.628 81 A CB -1.381 17.658 19.000 0.065 0.000 0.814 81 A HN 0.755 nan 8.150 nan 0.000 0.444 82 C N -0.481 118.882 119.300 0.105 0.000 2.432 82 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 82 C C 2.627 177.699 174.990 0.137 0.000 1.249 82 C CA 1.199 60.300 59.018 0.139 0.000 1.725 82 C CB -1.539 26.319 27.740 0.196 0.000 2.028 82 C HN 0.589 nan 8.230 nan 0.000 0.477 83 L N 0.546 121.847 121.223 0.131 0.000 2.083 83 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 83 L C 3.002 179.923 176.870 0.085 0.000 1.083 83 L CA 1.802 56.709 54.840 0.111 0.000 0.752 83 L CB -0.866 41.252 42.059 0.099 0.000 0.899 83 L HN 0.411 nan 8.230 nan 0.000 0.433 84 R N 0.461 121.009 120.500 0.080 0.000 2.083 84 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 84 R C 1.800 178.153 176.300 0.088 0.000 1.137 84 R CA 2.160 58.304 56.100 0.073 0.000 0.951 84 R CB -0.217 30.123 30.300 0.067 0.000 0.851 84 R HN 0.298 nan 8.270 nan 0.000 0.434 85 D N 0.304 120.772 120.400 0.112 0.000 2.123 85 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 85 D C 1.977 178.349 176.300 0.121 0.000 0.992 85 D CA 1.567 55.651 54.000 0.140 0.000 0.833 85 D CB -0.152 40.770 40.800 0.204 0.000 0.954 85 D HN 0.313 nan 8.370 nan 0.000 0.455 86 M N 0.048 119.708 119.600 0.099 0.000 2.086 86 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 86 M C 2.215 178.559 176.300 0.074 0.000 1.067 86 M CA 1.218 56.567 55.300 0.083 0.000 1.116 86 M CB -0.192 32.444 32.600 0.059 0.000 1.348 86 M HN -0.007 nan 8.290 nan 0.000 0.407 87 E N 0.973 121.209 120.200 0.060 0.000 2.110 87 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 87 E C 1.852 178.463 176.600 0.018 0.000 0.988 87 E CA 1.154 57.575 56.400 0.034 0.000 0.804 87 E CB -0.052 29.665 29.700 0.028 0.000 0.745 87 E HN 0.487 nan 8.360 nan 0.000 0.458 88 I N 0.183 120.789 120.570 0.060 0.000 2.226 88 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 88 I C 2.318 178.517 176.117 0.138 0.000 1.100 88 I CA 0.703 62.065 61.300 0.105 0.000 1.374 88 I CB -0.082 38.014 38.000 0.160 0.000 1.057 88 I HN 0.056 nan 8.210 nan 0.000 0.413 89 V N 0.493 120.474 119.914 0.112 0.000 2.343 89 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 89 V C 2.345 178.442 176.094 0.005 0.000 1.051 89 V CA 1.535 63.890 62.300 0.092 0.000 1.036 89 V CB -0.494 31.393 31.823 0.107 0.000 0.654 89 V HN 0.348 nan 8.190 nan 0.000 0.451 90 L N 0.036 121.265 121.223 0.009 0.000 2.046 90 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 90 L C 2.594 179.340 176.870 -0.207 0.000 1.077 90 L CA 1.880 56.701 54.840 -0.032 0.000 0.747 90 L CB -0.693 41.396 42.059 0.050 0.000 0.896 90 L HN 0.166 nan 8.230 nan 0.000 0.432 91 R N -1.670 118.661 120.500 -0.282 0.000 2.094 91 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 91 R C 2.276 177.891 176.300 -1.142 0.000 1.137 91 R CA 2.233 57.931 56.100 -0.669 0.000 0.943 91 R CB -0.767 29.127 30.300 -0.677 0.000 0.850 91 R HN 0.376 nan 8.270 nan 0.000 0.433 92 Y N -0.057 119.863 120.300 -0.634 0.000 2.293 92 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 92 Y C 2.343 178.032 175.900 -0.351 0.000 1.137 92 Y CA 0.825 58.647 58.100 -0.463 0.000 1.202 92 Y CB -0.179 38.176 38.460 -0.175 0.000 0.990 92 Y HN -0.144 nan 8.280 nan 0.000 0.537 93 V N -0.543 119.220 119.914 -0.252 0.000 2.379 93 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 93 V C 2.356 178.261 176.094 -0.314 0.000 1.044 93 V CA 1.979 64.067 62.300 -0.353 0.000 1.036 93 V CB -0.829 30.580 31.823 -0.690 0.000 0.664 93 V HN 0.562 nan 8.190 nan 0.000 0.453 94 S N -0.685 114.831 115.700 -0.307 0.000 2.402 94 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 94 S C 1.982 176.552 174.600 -0.049 0.000 1.021 94 S CA 1.335 59.433 58.200 -0.169 0.000 0.974 94 S CB -0.590 62.519 63.200 -0.152 0.000 0.800 94 S HN 0.548 nan 8.310 nan 0.000 0.484 95 Y N 2.232 122.435 120.300 -0.162 0.000 2.200 95 Y HA 0.285 4.835 4.550 -0.000 0.000 0.290 95 Y C 3.045 178.834 175.900 -0.185 0.000 1.137 95 Y CA -0.205 57.806 58.100 -0.149 0.000 1.163 95 Y CB -1.477 36.897 38.460 -0.144 0.000 0.988 95 Y HN 0.390 nan 8.280 nan 0.000 0.518 96 A N -0.047 122.690 122.820 -0.139 0.000 1.933 96 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 96 A C 2.178 179.415 177.584 -0.577 0.000 1.175 96 A CA 1.884 53.633 52.037 -0.480 0.000 0.628 96 A CB -0.569 17.903 19.000 -0.881 0.000 0.814 96 A HN 0.366 nan 8.150 nan 0.000 0.444 97 E N -0.297 119.699 120.200 -0.340 0.000 2.072 97 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 97 E C 1.659 178.284 176.600 0.041 0.000 0.985 97 E CA 0.991 57.383 56.400 -0.013 0.000 0.801 97 E CB -0.245 29.509 29.700 0.091 0.000 0.750 97 E HN 0.373 nan 8.360 nan 0.000 0.452 98 I N 0.388 120.974 120.570 0.026 0.000 2.439 98 I HA 0.007 4.177 4.170 -0.000 0.000 0.251 98 I C 1.932 178.084 176.117 0.060 0.000 1.139 98 I CA 1.166 62.500 61.300 0.056 0.000 1.438 98 I CB -1.064 36.971 38.000 0.058 0.000 1.085 98 I HN 0.177 nan 8.210 nan 0.000 0.427 99 A N -0.060 122.772 122.820 0.020 0.000 2.014 99 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 99 A C 1.972 179.569 177.584 0.022 0.000 1.163 99 A CA 1.113 53.165 52.037 0.025 0.000 0.652 99 A CB -0.971 18.017 19.000 -0.019 0.000 0.808 99 A HN 0.700 nan 8.150 nan 0.000 0.449 100 G N -1.137 107.674 108.800 0.019 0.000 2.153 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 100 G C -0.158 174.790 174.900 0.080 0.000 0.994 100 G CA 0.767 45.911 45.100 0.074 0.000 0.698 100 G HN 0.846 nan 8.290 nan 0.000 0.521 101 D N -1.861 118.537 120.400 -0.002 0.000 2.927 101 D HA 0.549 5.189 4.640 -0.000 0.000 0.219 101 D C 1.163 177.399 176.300 -0.106 0.000 1.248 101 D CA 0.243 54.252 54.000 0.015 0.000 0.861 101 D CB 0.799 41.600 40.800 0.001 0.000 1.677 101 D HN 0.244 nan 8.370 nan 0.000 0.511 102 S N 1.038 116.743 115.700 0.008 0.000 2.607 102 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 102 S C 1.884 176.471 174.600 -0.022 0.000 0.969 102 S CA 0.764 58.939 58.200 -0.042 0.000 0.927 102 S CB -0.317 62.971 63.200 0.147 0.000 0.772 102 S HN 0.467 nan 8.310 nan 0.000 0.533 103 S N 1.785 117.481 115.700 -0.007 0.000 2.380 103 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 103 S C 1.767 176.369 174.600 0.003 0.000 1.043 103 S CA 1.243 59.442 58.200 -0.001 0.000 1.038 103 S CB -1.225 61.977 63.200 0.004 0.000 0.872 103 S HN 0.433 nan 8.310 nan 0.000 0.456 104 V N 1.176 121.103 119.914 0.022 0.000 2.407 104 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 104 V C 2.352 178.505 176.094 0.098 0.000 1.055 104 V CA 1.948 64.305 62.300 0.094 0.000 1.049 104 V CB -0.480 31.439 31.823 0.159 0.000 0.662 104 V HN 0.584 nan 8.190 nan 0.000 0.455 105 L N 0.343 121.595 121.223 0.049 0.000 2.044 105 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 105 L C 2.177 178.984 176.870 -0.105 0.000 1.075 105 L CA 2.374 57.200 54.840 -0.025 0.000 0.747 105 L CB -1.135 40.906 42.059 -0.030 0.000 0.903 105 L HN 0.323 nan 8.230 nan 0.000 0.435 106 D N 0.115 120.483 120.400 -0.053 0.000 2.092 106 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 106 D C 1.746 177.999 176.300 -0.078 0.000 0.994 106 D CA 1.795 55.765 54.000 -0.050 0.000 0.828 106 D CB -0.279 40.511 40.800 -0.016 0.000 0.963 106 D HN 0.447 nan 8.370 nan 0.000 0.450 107 D N 0.103 120.462 120.400 -0.067 0.000 2.137 107 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 107 D C 2.022 178.258 176.300 -0.108 0.000 0.970 107 D CA 0.605 54.564 54.000 -0.069 0.000 0.837 107 D CB -0.133 40.645 40.800 -0.036 0.000 0.981 107 D HN 0.195 nan 8.370 nan 0.000 0.475 108 R N -0.698 119.706 120.500 -0.160 0.000 2.254 108 R HA 0.167 4.507 4.340 -0.000 0.000 0.195 108 R C 1.698 177.717 176.300 -0.468 0.000 0.957 108 R CA 0.134 56.098 56.100 -0.227 0.000 1.024 108 R CB 0.325 30.565 30.300 -0.100 0.000 0.952 108 R HN 0.202 nan 8.270 nan 0.000 0.484 109 C N -0.735 118.240 119.300 -0.542 0.000 2.508 109 C HA 0.271 4.731 4.460 -0.000 0.000 0.407 109 C C 2.126 176.957 174.990 -0.265 0.000 1.494 109 C CA -0.239 58.449 59.018 -0.550 0.000 2.531 109 C CB -0.432 26.797 27.740 -0.852 0.000 2.480 109 C HN 0.319 nan 8.230 nan 0.000 0.614 110 L N 1.732 122.841 121.223 -0.189 0.000 2.109 110 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 110 L C 0.789 177.607 176.870 -0.087 0.000 1.086 110 L CA 0.839 55.618 54.840 -0.101 0.000 0.760 110 L CB -1.039 40.987 42.059 -0.055 0.000 0.910 110 L HN 0.455 nan 8.230 nan 0.000 0.437 111 N N 0.847 119.492 118.700 -0.091 0.000 2.365 111 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 111 N C 1.043 176.506 175.510 -0.078 0.000 1.288 111 N CA 1.235 54.243 53.050 -0.070 0.000 0.869 111 N CB 0.601 39.050 38.487 -0.064 0.000 1.071 111 N HN 0.354 nan 8.380 nan 0.000 0.480 112 G N 2.599 111.362 108.800 -0.062 0.000 2.184 112 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 112 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 112 G C 0.775 175.614 174.900 -0.102 0.000 0.975 112 G CA 0.480 45.539 45.100 -0.069 0.000 0.642 112 G HN 0.586 nan 8.290 nan 0.000 0.536 113 L N 1.041 122.189 121.223 -0.124 0.000 2.141 113 L HA 0.190 4.530 4.340 -0.000 0.000 0.209 113 L C 2.702 179.470 176.870 -0.170 0.000 1.094 113 L CA 2.821 57.528 54.840 -0.221 0.000 0.763 113 L CB -0.503 41.447 42.059 -0.182 0.000 0.908 113 L HN 0.491 nan 8.230 nan 0.000 0.437 114 R N -0.613 119.874 120.500 -0.021 0.000 2.081 114 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 114 R C 1.919 178.247 176.300 0.046 0.000 1.131 114 R CA 1.710 57.852 56.100 0.070 0.000 0.960 114 R CB -0.112 30.220 30.300 0.054 0.000 0.856 114 R HN 0.314 nan 8.270 nan 0.000 0.436 115 E N -0.112 120.084 120.200 -0.006 0.000 2.106 115 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 115 E C 1.917 178.505 176.600 -0.021 0.000 0.984 115 E CA 1.834 58.230 56.400 -0.006 0.000 0.806 115 E CB -0.270 29.418 29.700 -0.020 0.000 0.750 115 E HN 0.332 nan 8.360 nan 0.000 0.458 116 T N 0.150 114.648 114.554 -0.094 0.000 2.737 116 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 116 T C 1.286 175.956 174.700 -0.050 0.000 1.038 116 T CA 1.176 63.195 62.100 -0.134 0.000 1.144 116 T CB -0.410 68.286 68.868 -0.287 0.000 0.866 116 T HN 0.143 nan 8.240 nan 0.000 0.434 117 Y N 2.085 122.391 120.300 0.010 0.000 2.181 117 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 117 Y C 2.686 178.595 175.900 0.016 0.000 1.146 117 Y CA 0.500 58.609 58.100 0.016 0.000 1.164 117 Y CB -0.896 37.575 38.460 0.018 0.000 0.982 117 Y HN 0.352 nan 8.280 nan 0.000 0.515 118 Q N -0.516 119.383 119.800 0.165 0.000 2.061 118 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 118 Q C 2.577 178.620 176.000 0.072 0.000 0.984 118 Q CA 1.595 57.455 55.803 0.095 0.000 0.846 118 Q CB -0.493 28.283 28.738 0.064 0.000 0.902 118 Q HN 0.475 nan 8.270 nan 0.000 0.421 119 A N 0.753 123.607 122.820 0.056 0.000 1.972 119 A HA -0.136 4.183 4.320 -0.000 0.000 0.219 119 A C 1.987 179.602 177.584 0.052 0.000 1.169 119 A CA 1.146 53.207 52.037 0.040 0.000 0.635 119 A CB -0.477 18.534 19.000 0.018 0.000 0.810 119 A HN 0.292 nan 8.150 nan 0.000 0.446 120 L N -2.029 119.243 121.223 0.082 0.000 2.375 120 L HA 0.200 4.540 4.340 -0.000 0.000 0.215 120 L C 1.736 178.656 176.870 0.084 0.000 1.108 120 L CA 0.622 55.516 54.840 0.090 0.000 0.830 120 L CB -0.194 41.947 42.059 0.137 0.000 0.959 120 L HN 0.570 nan 8.230 nan 0.000 0.457 121 G N 0.205 109.056 108.800 0.085 0.000 2.131 121 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 121 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 121 G C 0.233 175.170 174.900 0.061 0.000 0.990 121 G CA 0.101 45.239 45.100 0.063 0.000 0.671 121 G HN 0.226 nan 8.290 nan 0.000 0.521 122 T N 3.477 118.083 114.554 0.086 0.000 2.794 122 T HA 0.499 4.849 4.350 -0.000 0.000 0.296 122 T C -1.853 172.824 174.700 -0.039 0.000 0.949 122 T CA -0.505 61.607 62.100 0.021 0.000 1.101 122 T CB 1.807 70.686 68.868 0.017 0.000 0.905 122 T HN 0.216 nan 8.240 nan 0.000 0.516 123 P HA 0.171 nan 4.420 nan 0.000 0.275 123 P C 1.095 178.325 177.300 -0.116 0.000 1.276 123 P CA -0.189 62.879 63.100 -0.053 0.000 0.782 123 P CB 0.809 32.493 31.700 -0.026 0.000 0.851 124 G N 3.256 112.007 108.800 -0.083 0.000 2.442 124 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 124 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 124 G C 1.611 176.468 174.900 -0.072 0.000 1.141 124 G CA 0.420 45.465 45.100 -0.093 0.000 0.763 124 G HN 0.426 nan 8.290 nan 0.000 0.554 125 S N 0.690 116.365 115.700 -0.042 0.000 2.383 125 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 125 S C 2.744 177.315 174.600 -0.049 0.000 1.030 125 S CA 1.426 59.607 58.200 -0.032 0.000 1.002 125 S CB -0.181 63.007 63.200 -0.020 0.000 0.829 125 S HN 0.403 nan 8.310 nan 0.000 0.467 126 S N 0.902 116.563 115.700 -0.066 0.000 2.371 126 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 126 S C 2.016 176.554 174.600 -0.104 0.000 1.029 126 S CA 0.836 58.992 58.200 -0.074 0.000 0.978 126 S CB -0.309 62.857 63.200 -0.057 0.000 0.833 126 S HN 0.332 nan 8.310 nan 0.000 0.466 127 V N 2.249 122.072 119.914 -0.151 0.000 2.343 127 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 127 V C 2.676 178.728 176.094 -0.071 0.000 1.051 127 V CA 1.723 63.926 62.300 -0.162 0.000 1.036 127 V CB -1.232 30.403 31.823 -0.313 0.000 0.654 127 V HN 0.539 nan 8.190 nan 0.000 0.451 128 A N -0.394 122.396 122.820 -0.049 0.000 1.940 128 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 128 A C 2.404 179.976 177.584 -0.022 0.000 1.176 128 A CA 2.070 54.101 52.037 -0.009 0.000 0.631 128 A CB -0.644 18.356 19.000 0.000 0.000 0.814 128 A HN 0.340 nan 8.150 nan 0.000 0.446 129 V N -0.284 119.602 119.914 -0.046 0.000 2.358 129 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 129 V C 3.065 179.113 176.094 -0.078 0.000 1.047 129 V CA 1.854 64.118 62.300 -0.061 0.000 1.035 129 V CB -1.135 30.645 31.823 -0.071 0.000 0.658 129 V HN 0.623 nan 8.190 nan 0.000 0.452 130 A N -0.104 122.661 122.820 -0.092 0.000 1.908 130 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 130 A C 2.162 179.720 177.584 -0.044 0.000 1.181 130 A CA 2.094 54.071 52.037 -0.100 0.000 0.627 130 A CB -0.578 18.358 19.000 -0.106 0.000 0.818 130 A HN 0.530 nan 8.150 nan 0.000 0.445 131 I N -0.828 119.743 120.570 0.002 0.000 2.315 131 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 131 I C 2.529 178.650 176.117 0.007 0.000 1.117 131 I CA 1.760 63.105 61.300 0.075 0.000 1.404 131 I CB -0.267 37.807 38.000 0.125 0.000 1.071 131 I HN 0.461 nan 8.210 nan 0.000 0.419 132 E N 1.648 121.827 120.200 -0.035 0.000 2.106 132 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 132 E C 2.036 178.545 176.600 -0.152 0.000 0.984 132 E CA 1.475 57.822 56.400 -0.088 0.000 0.806 132 E CB -0.010 29.656 29.700 -0.056 0.000 0.750 132 E HN 0.277 nan 8.360 nan 0.000 0.458 133 K N -0.274 120.051 120.400 -0.126 0.000 2.057 133 K HA -0.090 4.229 4.320 -0.000 0.000 0.207 133 K C 2.240 178.733 176.600 -0.178 0.000 1.049 133 K CA 1.743 57.949 56.287 -0.136 0.000 0.931 133 K CB -0.173 32.257 32.500 -0.116 0.000 0.714 133 K HN 0.277 nan 8.250 nan 0.000 0.440 134 M N 0.844 120.338 119.600 -0.178 0.000 2.175 134 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 134 M C 2.372 178.324 176.300 -0.580 0.000 1.063 134 M CA 1.418 56.596 55.300 -0.203 0.000 1.119 134 M CB -0.315 32.293 32.600 0.014 0.000 1.377 134 M HN 0.085 nan 8.290 nan 0.000 0.415 135 K N 1.169 120.956 120.400 -1.021 0.000 2.032 135 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 135 K C 1.592 177.816 176.600 -0.627 0.000 1.048 135 K CA 1.776 57.138 56.287 -1.542 0.000 0.927 135 K CB -0.064 31.826 32.500 -1.015 0.000 0.712 135 K HN 0.378 nan 8.250 nan 0.000 0.441 136 E N 0.127 120.104 120.200 -0.372 0.000 2.058 136 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 136 E C 2.032 178.529 176.600 -0.172 0.000 0.997 136 E CA 1.286 57.560 56.400 -0.209 0.000 0.801 136 E CB -0.188 29.424 29.700 -0.147 0.000 0.746 136 E HN 0.471 nan 8.360 nan 0.000 0.450 137 A N 0.915 123.630 122.820 -0.175 0.000 1.902 137 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 137 A C 2.332 179.864 177.584 -0.086 0.000 1.181 137 A CA 1.702 53.674 52.037 -0.108 0.000 0.623 137 A CB -0.378 18.571 19.000 -0.086 0.000 0.818 137 A HN 0.127 nan 8.150 nan 0.000 0.443 138 S N -0.656 114.967 115.700 -0.128 0.000 2.387 138 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 138 S C 1.815 176.412 174.600 -0.005 0.000 1.026 138 S CA 1.205 59.391 58.200 -0.024 0.000 0.972 138 S CB -0.271 62.978 63.200 0.081 0.000 0.814 138 S HN 0.309 nan 8.310 nan 0.000 0.477 139 V N 1.483 121.358 119.914 -0.065 0.000 2.453 139 V HA -0.104 4.015 4.120 -0.000 0.000 0.247 139 V C 2.612 178.696 176.094 -0.017 0.000 1.048 139 V CA 1.774 64.061 62.300 -0.021 0.000 1.049 139 V CB -0.591 31.203 31.823 -0.047 0.000 0.672 139 V HN 0.588 nan 8.190 nan 0.000 0.457 140 S N -0.360 115.317 115.700 -0.037 0.000 2.368 140 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 140 S C 1.826 176.420 174.600 -0.009 0.000 1.030 140 S CA 1.896 60.081 58.200 -0.026 0.000 0.999 140 S CB -0.401 62.777 63.200 -0.036 0.000 0.844 140 S HN 0.631 nan 8.310 nan 0.000 0.459 141 D N 1.212 121.610 120.400 -0.003 0.000 2.117 141 D HA 0.008 4.647 4.640 -0.000 0.000 0.198 141 D C 2.229 178.541 176.300 0.019 0.000 0.982 141 D CA 1.265 55.271 54.000 0.010 0.000 0.828 141 D CB -0.510 40.301 40.800 0.019 0.000 0.967 141 D HN 0.536 nan 8.370 nan 0.000 0.464 142 A N 0.962 123.798 122.820 0.027 0.000 2.019 142 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 142 A C 1.755 179.353 177.584 0.024 0.000 1.164 142 A CA 1.161 53.220 52.037 0.035 0.000 0.644 142 A CB -0.209 18.823 19.000 0.052 0.000 0.805 142 A HN 0.128 nan 8.150 nan 0.000 0.449 143 N N 0.183 118.891 118.700 0.014 0.000 2.336 143 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 143 N C -0.456 175.059 175.510 0.007 0.000 1.113 143 N CA 0.165 53.220 53.050 0.009 0.000 0.858 143 N CB 0.143 38.631 38.487 0.002 0.000 0.970 143 N HN 0.399 nan 8.380 nan 0.000 0.471 144 D N 0.584 120.989 120.400 0.009 0.000 2.339 144 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 144 D C 0.857 177.163 176.300 0.010 0.000 1.183 144 D CA -0.124 53.881 54.000 0.007 0.000 0.859 144 D CB 0.822 41.626 40.800 0.007 0.000 1.067 144 D HN 0.063 nan 8.370 nan 0.000 0.484 145 S N 1.836 117.541 115.700 0.008 0.000 2.603 145 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 145 S C 1.018 175.624 174.600 0.009 0.000 0.967 145 S CA -0.480 57.726 58.200 0.010 0.000 0.920 145 S CB -0.084 63.121 63.200 0.009 0.000 0.773 145 S HN 0.310 nan 8.310 nan 0.000 0.529 146 S N 1.107 116.812 115.700 0.008 0.000 2.525 146 S HA 0.444 4.914 4.470 -0.000 0.000 0.285 146 S C 1.336 175.942 174.600 0.010 0.000 1.283 146 S CA 0.575 58.780 58.200 0.008 0.000 1.072 146 S CB -0.280 62.924 63.200 0.007 0.000 0.867 146 S HN 1.468 nan 8.310 nan 0.000 0.492 147 G N 2.876 111.682 108.800 0.010 0.000 2.157 147 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.239 147 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.239 147 G C 0.154 175.061 174.900 0.013 0.000 0.982 147 G CA 0.386 45.493 45.100 0.011 0.000 0.650 147 G HN 1.718 nan 8.290 nan 0.000 0.527 148 T N -2.112 112.450 114.554 0.013 0.000 2.894 148 T HA 0.671 5.021 4.350 -0.000 0.000 0.309 148 T C -3.197 171.510 174.700 0.012 0.000 1.208 148 T CA -1.363 60.745 62.100 0.014 0.000 1.016 148 T CB 2.804 71.682 68.868 0.017 0.000 1.192 148 T HN 0.038 nan 8.240 nan 0.000 0.491 149 P HA 0.287 nan 4.420 nan 0.000 0.268 149 P C -0.151 177.156 177.300 0.011 0.000 1.204 149 P CA -0.120 62.987 63.100 0.011 0.000 0.768 149 P CB 0.533 32.240 31.700 0.012 0.000 0.842 150 S N 1.749 117.455 115.700 0.010 0.000 2.549 150 S HA 0.568 5.038 4.470 -0.000 0.000 0.283 150 S C 0.332 174.938 174.600 0.010 0.000 1.320 150 S CA 0.651 58.856 58.200 0.009 0.000 1.058 150 S CB -0.435 62.770 63.200 0.008 0.000 0.882 150 S HN 0.685 nan 8.310 nan 0.000 0.498 151 G N 2.613 111.419 108.800 0.010 0.000 2.428 151 G HA2 0.324 4.284 3.960 -0.000 0.000 0.304 151 G HA3 0.324 4.284 3.960 -0.000 0.000 0.304 151 G C -1.998 172.909 174.900 0.011 0.000 1.303 151 G CA -0.758 44.348 45.100 0.011 0.000 0.825 151 G HN 0.654 nan 8.290 nan 0.000 0.484 152 D N -0.875 119.532 120.400 0.011 0.000 2.359 152 D HA 0.506 5.146 4.640 -0.000 0.000 0.230 152 D C 0.557 176.865 176.300 0.013 0.000 1.118 152 D CA -0.337 53.669 54.000 0.010 0.000 0.844 152 D CB 0.699 41.504 40.800 0.008 0.000 1.059 152 D HN 0.368 nan 8.370 nan 0.000 0.493 153 C N 2.910 122.219 119.300 0.014 0.000 2.994 153 C HA 0.119 4.579 4.460 -0.000 0.000 0.284 153 C C 2.230 177.229 174.990 0.014 0.000 1.404 153 C CA 0.126 59.155 59.018 0.018 0.000 1.775 153 C CB -1.541 26.212 27.740 0.022 0.000 2.458 153 C HN 0.768 nan 8.230 nan 0.000 0.593 154 S N 1.239 116.945 115.700 0.009 0.000 2.383 154 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 154 S C 1.733 176.333 174.600 0.001 0.000 1.030 154 S CA 2.159 60.361 58.200 0.004 0.000 1.002 154 S CB -0.429 62.771 63.200 0.001 0.000 0.829 154 S HN 0.559 nan 8.310 nan 0.000 0.467 155 S N 2.196 117.897 115.700 0.000 0.000 2.368 155 S HA 0.159 4.629 4.470 -0.000 0.000 0.224 155 S C 1.855 176.452 174.600 -0.006 0.000 1.029 155 S CA 1.224 59.420 58.200 -0.007 0.000 0.988 155 S CB -0.603 62.594 63.200 -0.005 0.000 0.838 155 S HN 0.440 nan 8.310 nan 0.000 0.462 156 L N 1.199 122.429 121.223 0.011 0.000 2.046 156 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 156 L C 2.573 179.460 176.870 0.028 0.000 1.077 156 L CA 1.052 55.908 54.840 0.026 0.000 0.747 156 L CB -0.607 41.477 42.059 0.041 0.000 0.896 156 L HN 0.259 nan 8.230 nan 0.000 0.432 157 S N -0.354 115.362 115.700 0.026 0.000 2.382 157 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 157 S C 2.129 176.739 174.600 0.016 0.000 1.027 157 S CA 1.133 59.353 58.200 0.033 0.000 0.991 157 S CB -0.214 63.000 63.200 0.023 0.000 0.823 157 S HN 0.503 nan 8.310 nan 0.000 0.469 158 A N 1.285 124.100 122.820 -0.009 0.000 1.930 158 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 158 A C 2.019 179.554 177.584 -0.081 0.000 1.175 158 A CA 1.486 53.504 52.037 -0.032 0.000 0.627 158 A CB -0.487 18.492 19.000 -0.035 0.000 0.815 158 A HN 0.592 nan 8.150 nan 0.000 0.443 159 E N -0.396 119.741 120.200 -0.104 0.000 2.106 159 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 159 E C 1.912 178.308 176.600 -0.340 0.000 0.984 159 E CA 1.270 57.518 56.400 -0.253 0.000 0.806 159 E CB -0.191 29.412 29.700 -0.163 0.000 0.750 159 E HN 0.448 nan 8.360 nan 0.000 0.458 160 L N 0.732 121.922 121.223 -0.054 0.000 2.017 160 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 160 L C 2.273 179.252 176.870 0.181 0.000 1.073 160 L CA 2.473 57.388 54.840 0.125 0.000 0.745 160 L CB -0.956 41.229 42.059 0.210 0.000 0.894 160 L HN 0.195 nan 8.230 nan 0.000 0.432 161 G N -1.941 106.935 108.800 0.127 0.000 2.442 161 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 161 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 161 G C 1.454 176.409 174.900 0.091 0.000 1.141 161 G CA 1.194 46.387 45.100 0.155 0.000 0.763 161 G HN 0.444 nan 8.290 nan 0.000 0.554 162 T N 0.363 114.865 114.554 -0.086 0.000 2.788 162 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 162 T C 2.081 176.733 174.700 -0.079 0.000 1.044 162 T CA 1.258 63.273 62.100 -0.141 0.000 1.139 162 T CB -0.288 68.404 68.868 -0.293 0.000 0.867 162 T HN 0.359 nan 8.240 nan 0.000 0.454 163 Y N 0.198 120.517 120.300 0.032 0.000 2.200 163 Y HA 0.062 4.612 4.550 -0.000 0.000 0.290 163 Y C 2.029 177.896 175.900 -0.054 0.000 1.137 163 Y CA -0.015 58.056 58.100 -0.048 0.000 1.163 163 Y CB -1.028 37.351 38.460 -0.135 0.000 0.988 163 Y HN 0.188 nan 8.280 nan 0.000 0.518 164 F N 0.645 120.685 119.950 0.150 0.000 2.095 164 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 164 F C 2.102 177.936 175.800 0.057 0.000 1.104 164 F CA 1.715 59.766 58.000 0.085 0.000 1.232 164 F CB -0.630 38.400 39.000 0.049 0.000 0.987 164 F HN 0.027 nan 8.300 nan 0.000 0.475 165 D N -0.188 120.348 120.400 0.226 0.000 2.123 165 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 165 D C 2.349 178.708 176.300 0.098 0.000 0.992 165 D CA 1.169 55.243 54.000 0.123 0.000 0.833 165 D CB -0.403 40.439 40.800 0.070 0.000 0.954 165 D HN 0.232 nan 8.370 nan 0.000 0.455 166 R N 0.599 121.157 120.500 0.098 0.000 2.091 166 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 166 R C 2.299 178.644 176.300 0.076 0.000 1.136 166 R CA 1.296 57.445 56.100 0.081 0.000 0.959 166 R CB -0.297 30.061 30.300 0.097 0.000 0.856 166 R HN 0.123 nan 8.270 nan 0.000 0.437 167 A N 1.304 124.177 122.820 0.089 0.000 1.877 167 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 167 A C 2.398 180.039 177.584 0.095 0.000 1.186 167 A CA 1.678 53.764 52.037 0.081 0.000 0.620 167 A CB -0.705 18.346 19.000 0.085 0.000 0.822 167 A HN 0.397 nan 8.150 nan 0.000 0.443 168 A N -0.709 122.175 122.820 0.107 0.000 1.933 168 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 168 A C 2.413 180.036 177.584 0.064 0.000 1.175 168 A CA 2.073 54.160 52.037 0.085 0.000 0.628 168 A CB -0.766 18.281 19.000 0.078 0.000 0.814 168 A HN 0.447 nan 8.150 nan 0.000 0.444 169 S N -0.372 115.363 115.700 0.059 0.000 2.406 169 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 169 S C 2.171 176.800 174.600 0.049 0.000 1.020 169 S CA 0.883 59.111 58.200 0.046 0.000 0.965 169 S CB -0.291 62.932 63.200 0.039 0.000 0.798 169 S HN 0.774 nan 8.310 nan 0.000 0.488 170 A N 1.220 124.073 122.820 0.054 0.000 2.067 170 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 170 A C 2.171 179.802 177.584 0.078 0.000 1.158 170 A CA 1.298 53.365 52.037 0.050 0.000 0.661 170 A CB -0.637 18.384 19.000 0.035 0.000 0.801 170 A HN 0.528 nan 8.150 nan 0.000 0.452 171 V N -1.959 118.022 119.914 0.112 0.000 3.461 171 V HA 0.181 4.301 4.120 -0.000 0.000 0.267 171 V C 0.785 176.973 176.094 0.156 0.000 1.186 171 V CA 0.922 63.336 62.300 0.191 0.000 1.154 171 V CB -1.288 30.673 31.823 0.231 0.000 0.802 171 V HN 0.633 nan 8.190 nan 0.000 0.474 172 S N 0.000 115.753 115.700 0.089 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.239 58.200 0.065 0.000 1.107 172 S CB 0.000 63.221 63.200 0.036 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517