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 3pl7_1_B DATA FIRST_RESID 4 DATA SEQUENCE SNRELVVDFL SYKLSQKGYS WSQFSDXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXES EAVKQALREA GDEFELRYRR DATA SEQUENCE AFSDLTSQLH ITPGTAYQSF EQVVNELFRD GVNWGRIVAF FSFGGALCVE DATA SEQUENCE SVDKEMQVLV SRIAAWMATY LNDHLEPWIQ ENGGWDTFVE LYG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.588 174.600 -0.021 0.000 1.055 4 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 4 S CB 0.000 63.201 63.200 0.001 0.000 0.593 5 N N 2.175 120.894 118.700 0.032 0.000 2.120 5 N HA 0.053 4.792 4.740 -0.002 0.000 0.188 5 N C 1.777 177.325 175.510 0.063 0.000 1.024 5 N CA 1.045 54.140 53.050 0.075 0.000 0.852 5 N CB -0.487 38.081 38.487 0.135 0.000 1.003 5 N HN 0.323 nan 8.380 nan 0.000 0.424 6 R N 1.520 122.048 120.500 0.046 0.000 2.105 6 R HA -0.075 4.264 4.340 -0.002 0.000 0.239 6 R C 1.553 177.848 176.300 -0.008 0.000 1.135 6 R CA 1.212 57.333 56.100 0.034 0.000 0.967 6 R CB -0.113 30.206 30.300 0.032 0.000 0.861 6 R HN 0.457 nan 8.270 nan 0.000 0.442 7 E N 0.255 120.436 120.200 -0.033 0.000 2.072 7 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 7 E C 2.195 178.736 176.600 -0.099 0.000 0.985 7 E CA 0.804 57.160 56.400 -0.074 0.000 0.801 7 E CB -0.111 29.546 29.700 -0.071 0.000 0.750 7 E HN 0.267 nan 8.360 nan 0.000 0.452 8 L N 0.704 121.866 121.223 -0.103 0.000 1.990 8 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 8 L C 2.510 179.395 176.870 0.024 0.000 1.072 8 L CA 1.128 55.887 54.840 -0.135 0.000 0.755 8 L CB -0.368 41.543 42.059 -0.247 0.000 0.889 8 L HN 0.085 nan 8.230 nan 0.000 0.432 9 V N -0.835 119.152 119.914 0.121 0.000 2.287 9 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 9 V C 2.349 178.447 176.094 0.006 0.000 1.053 9 V CA 1.742 64.148 62.300 0.176 0.000 1.027 9 V CB -0.260 31.628 31.823 0.109 0.000 0.646 9 V HN 0.236 nan 8.190 nan 0.000 0.447 10 V N 0.208 120.014 119.914 -0.179 0.000 2.427 10 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 10 V C 2.237 178.054 176.094 -0.461 0.000 1.051 10 V CA 2.334 64.306 62.300 -0.547 0.000 1.048 10 V CB -0.644 30.840 31.823 -0.565 0.000 0.666 10 V HN 0.710 nan 8.190 nan 0.000 0.456 11 D N -0.525 119.739 120.400 -0.227 0.000 2.104 11 D HA -0.273 4.366 4.640 -0.002 0.000 0.194 11 D C 1.956 178.226 176.300 -0.050 0.000 0.994 11 D CA 1.764 55.676 54.000 -0.146 0.000 0.830 11 D CB -0.161 40.572 40.800 -0.113 0.000 0.959 11 D HN 0.400 nan 8.370 nan 0.000 0.452 12 F N 0.422 120.305 119.950 -0.112 0.000 2.128 12 F HA 0.049 4.575 4.527 -0.002 0.000 0.295 12 F C 1.877 177.717 175.800 0.068 0.000 1.100 12 F CA 0.935 58.930 58.000 -0.009 0.000 1.260 12 F CB -0.143 38.854 39.000 -0.005 0.000 1.009 12 F HN -0.025 nan 8.300 nan 0.000 0.476 13 L N -0.655 120.648 121.223 0.133 0.000 2.012 13 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 13 L C 2.757 179.637 176.870 0.017 0.000 1.073 13 L CA 1.640 56.516 54.840 0.061 0.000 0.748 13 L CB -1.207 40.916 42.059 0.107 0.000 0.891 13 L HN 0.227 nan 8.230 nan 0.000 0.431 14 S N -0.811 114.828 115.700 -0.102 0.000 2.370 14 S HA -0.279 4.190 4.470 -0.002 0.000 0.226 14 S C 2.046 176.670 174.600 0.039 0.000 1.033 14 S CA 1.555 59.756 58.200 0.001 0.000 1.011 14 S CB -0.374 62.720 63.200 -0.177 0.000 0.852 14 S HN 0.497 nan 8.310 nan 0.000 0.457 15 Y N 1.747 121.959 120.300 -0.146 0.000 2.200 15 Y HA 0.028 4.577 4.550 -0.002 0.000 0.290 15 Y C 2.207 178.008 175.900 -0.165 0.000 1.137 15 Y CA 1.706 59.713 58.100 -0.155 0.000 1.163 15 Y CB -0.292 38.044 38.460 -0.207 0.000 0.988 15 Y HN 0.080 nan 8.280 nan 0.000 0.518 16 K N 0.508 120.728 120.400 -0.299 0.000 2.057 16 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 16 K C 2.177 178.673 176.600 -0.172 0.000 1.049 16 K CA 1.551 57.635 56.287 -0.338 0.000 0.931 16 K CB -0.705 31.610 32.500 -0.309 0.000 0.714 16 K HN 0.426 nan 8.250 nan 0.000 0.440 17 L N 1.281 122.496 121.223 -0.014 0.000 2.017 17 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 17 L C 2.673 179.599 176.870 0.093 0.000 1.073 17 L CA 1.685 56.624 54.840 0.166 0.000 0.745 17 L CB -0.633 41.627 42.059 0.335 0.000 0.894 17 L HN 0.242 nan 8.230 nan 0.000 0.432 18 S N -1.027 114.664 115.700 -0.015 0.000 2.382 18 S HA -0.284 4.185 4.470 -0.002 0.000 0.228 18 S C 1.925 176.432 174.600 -0.155 0.000 1.027 18 S CA 1.146 59.309 58.200 -0.063 0.000 0.991 18 S CB -0.452 62.711 63.200 -0.063 0.000 0.823 18 S HN 0.430 nan 8.310 nan 0.000 0.469 19 Q N 0.838 120.476 119.800 -0.269 0.000 2.152 19 Q HA -0.093 4.246 4.340 -0.002 0.000 0.206 19 Q C 1.357 177.247 176.000 -0.183 0.000 0.985 19 Q CA 1.311 56.945 55.803 -0.281 0.000 0.863 19 Q CB -0.033 28.463 28.738 -0.403 0.000 0.904 19 Q HN 0.501 nan 8.270 nan 0.000 0.422 20 K N -1.423 118.888 120.400 -0.149 0.000 2.404 20 K HA 0.126 4.445 4.320 -0.002 0.000 0.194 20 K C 0.891 177.258 176.600 -0.389 0.000 1.023 20 K CA 0.838 57.021 56.287 -0.173 0.000 1.094 20 K CB 1.022 33.501 32.500 -0.036 0.000 0.841 20 K HN 0.336 nan 8.250 nan 0.000 0.523 21 G N 1.045 109.650 108.800 -0.324 0.000 2.138 21 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.193 21 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.193 21 G C -0.574 174.094 174.900 -0.387 0.000 0.998 21 G CA -0.387 44.491 45.100 -0.371 0.000 0.668 21 G HN 0.194 nan 8.290 nan 0.000 0.516 22 Y N 0.398 120.707 120.300 0.015 0.000 2.487 22 Y HA 0.772 5.321 4.550 -0.002 0.000 0.337 22 Y C 0.597 176.479 175.900 -0.030 0.000 1.076 22 Y CA -0.986 57.134 58.100 0.033 0.000 1.115 22 Y CB 2.082 40.677 38.460 0.224 0.000 1.235 22 Y HN 0.113 nan 8.280 nan 0.000 0.468 23 S N 2.815 118.501 115.700 -0.023 0.000 2.462 23 S HA 0.091 4.560 4.470 -0.002 0.000 0.294 23 S C 0.625 175.054 174.600 -0.285 0.000 1.144 23 S CA -0.785 57.347 58.200 -0.113 0.000 1.088 23 S CB 0.327 63.436 63.200 -0.151 0.000 1.009 23 S HN 0.898 nan 8.310 nan 0.000 0.484 24 W N 4.403 125.612 121.300 -0.151 0.000 2.338 24 W HA -0.175 4.484 4.660 -0.002 0.000 0.304 24 W C 1.477 177.902 176.519 -0.157 0.000 1.212 24 W CA 1.800 59.113 57.345 -0.052 0.000 1.264 24 W CB -0.808 28.669 29.460 0.028 0.000 1.142 24 W HN 0.720 nan 8.180 nan 0.000 0.512 25 S N 0.462 116.101 115.700 -0.101 0.000 2.380 25 S HA -0.357 4.112 4.470 -0.002 0.000 0.229 25 S C 1.728 176.117 174.600 -0.352 0.000 1.043 25 S CA 1.953 60.043 58.200 -0.183 0.000 1.038 25 S CB -0.836 62.322 63.200 -0.070 0.000 0.872 25 S HN 0.474 nan 8.310 nan 0.000 0.456 26 Q N -0.754 118.732 119.800 -0.523 0.000 2.443 26 Q HA -0.132 4.207 4.340 -0.002 0.000 0.213 26 Q C 0.418 176.067 176.000 -0.584 0.000 0.982 26 Q CA 1.113 56.538 55.803 -0.630 0.000 0.894 26 Q CB -0.031 28.180 28.738 -0.878 0.000 0.947 26 Q HN 0.583 nan 8.270 nan 0.000 0.480 27 F N -1.796 117.928 119.950 -0.377 0.000 2.784 27 F HA 0.374 4.900 4.527 -0.002 0.000 0.323 27 F C 0.301 175.727 175.800 -0.622 0.000 1.085 27 F CA -0.449 57.251 58.000 -0.500 0.000 1.196 27 F CB 0.817 39.458 39.000 -0.598 0.000 1.053 27 F HN -0.197 nan 8.300 nan 0.000 0.578 28 S N -0.181 115.207 115.700 -0.521 0.000 2.540 28 S HA 0.631 5.100 4.470 -0.002 0.000 0.275 28 S C -1.486 172.998 174.600 -0.194 0.000 1.123 28 S CA -0.322 57.621 58.200 -0.429 0.000 0.907 28 S CB 0.873 63.678 63.200 -0.659 0.000 1.081 28 S HN 0.233 nan 8.310 nan 0.000 0.476 83 S N 1.657 117.341 115.700 -0.026 0.000 2.402 83 S HA -0.121 4.348 4.470 -0.002 0.000 0.229 83 S C 1.296 175.852 174.600 -0.072 0.000 1.021 83 S CA 0.981 59.145 58.200 -0.061 0.000 0.974 83 S CB 0.155 63.315 63.200 -0.067 0.000 0.800 83 S HN 0.404 nan 8.310 nan 0.000 0.484 84 E N 1.961 122.131 120.200 -0.051 0.000 2.051 84 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 84 E C 2.426 178.998 176.600 -0.046 0.000 0.991 84 E CA 1.369 57.738 56.400 -0.053 0.000 0.799 84 E CB -0.848 28.829 29.700 -0.038 0.000 0.748 84 E HN 0.652 nan 8.360 nan 0.000 0.449 85 A N 0.619 123.426 122.820 -0.023 0.000 1.908 85 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 85 A C 2.623 180.218 177.584 0.018 0.000 1.181 85 A CA 1.746 53.782 52.037 -0.003 0.000 0.627 85 A CB -0.732 18.275 19.000 0.012 0.000 0.818 85 A HN 0.164 nan 8.150 nan 0.000 0.445 86 V N -0.028 119.893 119.914 0.011 0.000 2.295 86 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 86 V C 2.475 178.528 176.094 -0.067 0.000 1.049 86 V CA 2.443 64.757 62.300 0.024 0.000 1.024 86 V CB -0.720 31.036 31.823 -0.111 0.000 0.648 86 V HN 0.560 nan 8.190 nan 0.000 0.447 87 K N -0.449 119.868 120.400 -0.140 0.000 2.009 87 K HA -0.277 4.042 4.320 -0.002 0.000 0.210 87 K C 2.341 178.869 176.600 -0.120 0.000 1.049 87 K CA 1.865 58.055 56.287 -0.161 0.000 0.929 87 K CB -0.302 32.109 32.500 -0.149 0.000 0.714 87 K HN 0.267 nan 8.250 nan 0.000 0.440 88 Q N 0.711 120.457 119.800 -0.090 0.000 2.061 88 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 88 Q C 1.914 177.893 176.000 -0.036 0.000 0.984 88 Q CA 2.192 57.941 55.803 -0.090 0.000 0.846 88 Q CB -0.480 28.223 28.738 -0.059 0.000 0.902 88 Q HN 0.347 nan 8.270 nan 0.000 0.421 89 A N -0.320 122.523 122.820 0.038 0.000 1.933 89 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 89 A C 2.005 179.706 177.584 0.195 0.000 1.175 89 A CA 1.458 53.552 52.037 0.094 0.000 0.628 89 A CB -0.674 18.370 19.000 0.075 0.000 0.814 89 A HN 0.435 nan 8.150 nan 0.000 0.444 90 L N -0.446 120.901 121.223 0.207 0.000 2.109 90 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 90 L C 2.392 179.360 176.870 0.163 0.000 1.086 90 L CA 1.605 56.504 54.840 0.098 0.000 0.760 90 L CB -0.526 41.330 42.059 -0.338 0.000 0.910 90 L HN 0.323 nan 8.230 nan 0.000 0.437 91 R N -0.283 120.251 120.500 0.058 0.000 2.096 91 R HA -0.200 4.139 4.340 -0.002 0.000 0.240 91 R C 2.154 178.484 176.300 0.049 0.000 1.139 91 R CA 2.100 58.138 56.100 -0.103 0.000 0.952 91 R CB -0.377 29.524 30.300 -0.664 0.000 0.854 91 R HN 0.496 nan 8.270 nan 0.000 0.436 92 E N 0.001 120.232 120.200 0.052 0.000 2.072 92 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 92 E C 2.022 178.751 176.600 0.216 0.000 0.985 92 E CA 1.042 57.516 56.400 0.123 0.000 0.801 92 E CB -0.078 29.677 29.700 0.091 0.000 0.750 92 E HN 0.380 nan 8.360 nan 0.000 0.452 93 A N 1.096 124.051 122.820 0.225 0.000 1.969 93 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 93 A C 2.355 180.164 177.584 0.375 0.000 1.169 93 A CA 1.599 53.804 52.037 0.279 0.000 0.635 93 A CB -0.983 18.030 19.000 0.022 0.000 0.810 93 A HN 0.354 nan 8.150 nan 0.000 0.445 94 G N -0.092 108.947 108.800 0.400 0.000 2.404 94 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 94 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 94 G C 1.142 176.321 174.900 0.465 0.000 1.174 94 G CA 1.153 46.570 45.100 0.529 0.000 0.780 94 G HN 0.430 nan 8.290 nan 0.000 0.537 95 D N 0.779 121.398 120.400 0.364 0.000 2.106 95 D HA -0.096 4.543 4.640 -0.002 0.000 0.191 95 D C 2.460 178.926 176.300 0.277 0.000 0.997 95 D CA 1.095 55.268 54.000 0.288 0.000 0.834 95 D CB -0.297 40.649 40.800 0.244 0.000 0.956 95 D HN 0.446 nan 8.370 nan 0.000 0.448 96 E N -0.580 119.790 120.200 0.284 0.000 2.077 96 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 96 E C 2.050 178.821 176.600 0.285 0.000 0.989 96 E CA 0.395 56.941 56.400 0.244 0.000 0.800 96 E CB -0.227 29.618 29.700 0.241 0.000 0.746 96 E HN 0.257 nan 8.360 nan 0.000 0.452 97 F N 2.047 122.184 119.950 0.312 0.000 2.134 97 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 97 F C 2.435 178.490 175.800 0.425 0.000 1.097 97 F CA 1.783 60.043 58.000 0.434 0.000 1.264 97 F CB 0.038 39.330 39.000 0.487 0.000 1.001 97 F HN -0.052 nan 8.300 nan 0.000 0.479 98 E N 0.224 120.781 120.200 0.596 0.000 2.110 98 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 98 E C 2.235 178.977 176.600 0.238 0.000 0.988 98 E CA 1.394 58.076 56.400 0.471 0.000 0.804 98 E CB -0.300 29.623 29.700 0.371 0.000 0.745 98 E HN 0.511 nan 8.360 nan 0.000 0.458 99 L N 0.098 121.408 121.223 0.144 0.000 2.093 99 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 99 L C 2.698 179.512 176.870 -0.093 0.000 1.085 99 L CA 1.126 55.988 54.840 0.038 0.000 0.755 99 L CB -0.181 41.899 42.059 0.035 0.000 0.904 99 L HN 0.096 nan 8.230 nan 0.000 0.435 100 R N -1.675 118.668 120.500 -0.261 0.000 2.161 100 R HA -0.033 4.306 4.340 -0.002 0.000 0.213 100 R C 0.887 176.750 176.300 -0.728 0.000 1.055 100 R CA 0.845 56.550 56.100 -0.657 0.000 0.996 100 R CB 0.209 29.791 30.300 -1.196 0.000 0.901 100 R HN 0.286 nan 8.270 nan 0.000 0.456 101 Y N -0.159 120.053 120.300 -0.145 0.000 2.563 101 Y HA 0.187 4.736 4.550 -0.002 0.000 0.250 101 Y C 1.515 177.369 175.900 -0.076 0.000 1.126 101 Y CA -0.883 57.085 58.100 -0.221 0.000 1.231 101 Y CB 0.126 38.239 38.460 -0.578 0.000 1.288 101 Y HN -0.062 nan 8.280 nan 0.000 0.537 102 R N 0.547 121.177 120.500 0.216 0.000 2.153 102 R HA -0.255 4.084 4.340 -0.002 0.000 0.252 102 R C 2.063 178.495 176.300 0.219 0.000 1.158 102 R CA 1.739 58.039 56.100 0.334 0.000 0.975 102 R CB -0.483 29.965 30.300 0.247 0.000 0.871 102 R HN 0.101 nan 8.270 nan 0.000 0.450 103 R N 1.296 121.860 120.500 0.106 0.000 2.117 103 R HA -0.116 4.223 4.340 -0.002 0.000 0.243 103 R C 2.114 178.440 176.300 0.045 0.000 1.143 103 R CA 1.975 58.117 56.100 0.071 0.000 0.968 103 R CB -0.521 29.803 30.300 0.039 0.000 0.863 103 R HN 0.461 nan 8.270 nan 0.000 0.444 104 A N -0.335 122.461 122.820 -0.041 0.000 2.067 104 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 104 A C 1.788 179.333 177.584 -0.066 0.000 1.158 104 A CA 0.893 52.860 52.037 -0.117 0.000 0.661 104 A CB -0.421 18.429 19.000 -0.251 0.000 0.801 104 A HN 0.299 nan 8.150 nan 0.000 0.452 105 F N -0.710 119.347 119.950 0.178 0.000 2.270 105 F HA 0.029 4.555 4.527 -0.001 0.000 0.295 105 F C 2.782 178.659 175.800 0.127 0.000 1.087 105 F CA 0.753 58.868 58.000 0.192 0.000 1.365 105 F CB -0.860 38.270 39.000 0.217 0.000 1.056 105 F HN 0.210 nan 8.300 nan 0.000 0.506 106 S N 0.076 115.940 115.700 0.272 0.000 2.353 106 S HA -0.204 4.265 4.470 -0.002 0.000 0.222 106 S C 1.893 176.565 174.600 0.121 0.000 1.035 106 S CA 1.896 60.195 58.200 0.165 0.000 1.025 106 S CB -0.404 62.870 63.200 0.122 0.000 0.902 106 S HN 0.258 nan 8.310 nan 0.000 0.440 107 D N 1.136 121.596 120.400 0.099 0.000 2.092 107 D HA -0.081 4.558 4.640 -0.002 0.000 0.193 107 D C 2.031 178.377 176.300 0.077 0.000 0.994 107 D CA 1.175 55.214 54.000 0.065 0.000 0.828 107 D CB -0.527 40.295 40.800 0.038 0.000 0.963 107 D HN 0.367 nan 8.370 nan 0.000 0.450 108 L N 0.584 121.882 121.223 0.125 0.000 1.988 108 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 108 L C 2.694 179.656 176.870 0.152 0.000 1.071 108 L CA 1.747 56.678 54.840 0.152 0.000 0.744 108 L CB -1.189 41.022 42.059 0.255 0.000 0.893 108 L HN 0.159 nan 8.230 nan 0.000 0.433 109 T N -3.809 110.859 114.554 0.190 0.000 2.946 109 T HA -0.127 4.222 4.350 -0.002 0.000 0.271 109 T C 1.773 176.499 174.700 0.044 0.000 1.104 109 T CA 1.573 63.740 62.100 0.112 0.000 1.114 109 T CB -0.243 68.669 68.868 0.073 0.000 0.867 109 T HN 0.231 nan 8.240 nan 0.000 0.513 110 S N 1.196 116.917 115.700 0.036 0.000 2.427 110 S HA 0.036 4.505 4.470 -0.002 0.000 0.224 110 S C 2.040 176.599 174.600 -0.068 0.000 1.047 110 S CA 0.568 58.765 58.200 -0.005 0.000 0.953 110 S CB -0.291 62.918 63.200 0.014 0.000 0.824 110 S HN 0.703 nan 8.310 nan 0.000 0.502 111 Q N 0.884 120.652 119.800 -0.054 0.000 2.291 111 Q HA 0.064 4.403 4.340 -0.002 0.000 0.205 111 Q C 0.295 176.140 176.000 -0.259 0.000 0.970 111 Q CA 0.633 56.369 55.803 -0.112 0.000 0.876 111 Q CB -0.194 28.522 28.738 -0.036 0.000 0.935 111 Q HN 0.418 nan 8.270 nan 0.000 0.455 112 L N 1.075 122.193 121.223 -0.174 0.000 2.456 112 L HA 0.220 4.559 4.340 -0.002 0.000 0.257 112 L C 0.014 176.671 176.870 -0.355 0.000 1.162 112 L CA -0.683 54.050 54.840 -0.178 0.000 0.808 112 L CB 0.691 42.784 42.059 0.056 0.000 1.136 112 L HN 0.286 nan 8.230 nan 0.000 0.466 113 H N 3.064 122.180 119.070 0.076 0.000 2.632 113 H HA 0.354 4.908 4.556 -0.002 0.000 0.258 113 H C -0.747 174.630 175.328 0.082 0.000 1.278 113 H CA -0.557 55.530 56.048 0.065 0.000 1.352 113 H CB 0.760 30.550 29.762 0.048 0.000 1.418 113 H HN 0.224 nan 8.280 nan 0.000 0.513 114 I N 3.607 124.268 120.570 0.151 0.000 2.307 114 I HA 0.154 4.323 4.170 -0.002 0.000 0.289 114 I C 0.984 177.174 176.117 0.122 0.000 1.021 114 I CA -0.377 61.017 61.300 0.156 0.000 1.224 114 I CB 0.934 39.019 38.000 0.141 0.000 1.376 114 I HN 0.385 nan 8.210 nan 0.000 0.470 115 T N 3.109 117.742 114.554 0.132 0.000 2.907 115 T HA 0.544 4.893 4.350 -0.002 0.000 0.290 115 T C -2.377 172.380 174.700 0.096 0.000 1.066 115 T CA -1.879 60.277 62.100 0.093 0.000 1.012 115 T CB 2.234 71.153 68.868 0.085 0.000 1.184 115 T HN 0.191 nan 8.240 nan 0.000 0.522 116 P HA 0.138 nan 4.420 nan 0.000 0.236 116 P C 1.384 178.730 177.300 0.077 0.000 1.172 116 P CA 0.556 63.685 63.100 0.048 0.000 0.759 116 P CB -0.309 31.400 31.700 0.014 0.000 0.843 117 G N -0.619 108.232 108.800 0.085 0.000 2.459 117 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.213 117 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.213 117 G C 0.530 175.500 174.900 0.118 0.000 1.155 117 G CA 0.413 45.565 45.100 0.086 0.000 0.811 117 G HN 0.365 nan 8.290 nan 0.000 0.534 118 T N 0.155 114.799 114.554 0.150 0.000 2.928 118 T HA 0.564 4.913 4.350 -0.002 0.000 0.305 118 T C 0.425 175.251 174.700 0.210 0.000 1.035 118 T CA 0.154 62.345 62.100 0.152 0.000 1.145 118 T CB 1.412 70.377 68.868 0.162 0.000 0.963 118 T HN 0.398 nan 8.240 nan 0.000 0.545 119 A N 3.281 126.147 122.820 0.077 0.000 2.378 119 A HA 0.550 4.869 4.320 -0.002 0.000 0.293 119 A C 0.875 178.239 177.584 -0.366 0.000 1.250 119 A CA -0.677 51.398 52.037 0.062 0.000 0.915 119 A CB -0.059 18.986 19.000 0.076 0.000 1.402 119 A HN 1.072 nan 8.150 nan 0.000 0.502 120 Y N -0.978 119.026 120.300 -0.493 0.000 2.200 120 Y HA -0.188 4.361 4.550 -0.001 0.000 0.290 120 Y C 2.457 178.137 175.900 -0.366 0.000 1.137 120 Y CA 2.603 60.179 58.100 -0.873 0.000 1.163 120 Y CB -0.109 38.094 38.460 -0.427 0.000 0.988 120 Y HN 0.704 nan 8.280 nan 0.000 0.518 121 Q N 0.663 120.306 119.800 -0.261 0.000 2.234 121 Q HA -0.184 4.155 4.340 -0.002 0.000 0.206 121 Q C 2.304 178.158 176.000 -0.243 0.000 0.980 121 Q CA 2.143 57.807 55.803 -0.232 0.000 0.869 121 Q CB -0.338 28.375 28.738 -0.041 0.000 0.912 121 Q HN 0.637 nan 8.270 nan 0.000 0.436 122 S N -1.098 114.472 115.700 -0.218 0.000 2.362 122 S HA -0.117 4.352 4.470 -0.002 0.000 0.221 122 S C 1.832 176.347 174.600 -0.141 0.000 1.032 122 S CA 0.676 58.794 58.200 -0.137 0.000 0.973 122 S CB -0.878 62.279 63.200 -0.072 0.000 0.849 122 S HN 0.523 nan 8.310 nan 0.000 0.465 123 F N 2.871 122.583 119.950 -0.397 0.000 2.069 123 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 123 F C 2.560 178.209 175.800 -0.252 0.000 1.113 123 F CA 2.053 59.886 58.000 -0.279 0.000 1.214 123 F CB -0.517 38.225 39.000 -0.431 0.000 0.978 123 F HN 0.325 nan 8.300 nan 0.000 0.474 124 E N 0.135 120.126 120.200 -0.349 0.000 2.070 124 E HA -0.374 3.975 4.350 -0.002 0.000 0.197 124 E C 2.305 178.797 176.600 -0.180 0.000 1.004 124 E CA 1.712 57.953 56.400 -0.265 0.000 0.805 124 E CB -0.533 28.886 29.700 -0.469 0.000 0.744 124 E HN 0.699 nan 8.360 nan 0.000 0.451 125 Q N 0.106 119.792 119.800 -0.190 0.000 2.297 125 Q HA -0.147 4.192 4.340 -0.002 0.000 0.208 125 Q C 1.987 177.890 176.000 -0.162 0.000 0.981 125 Q CA 1.367 57.090 55.803 -0.133 0.000 0.876 125 Q CB 0.240 28.915 28.738 -0.106 0.000 0.921 125 Q HN 0.247 nan 8.270 nan 0.000 0.446 126 V N -0.731 119.039 119.914 -0.241 0.000 2.341 126 V HA -0.161 3.957 4.120 -0.002 0.000 0.240 126 V C 2.216 178.058 176.094 -0.419 0.000 1.035 126 V CA 1.103 63.230 62.300 -0.289 0.000 1.033 126 V CB -0.226 31.442 31.823 -0.258 0.000 0.678 126 V HN 0.195 nan 8.190 nan 0.000 0.464 127 V N 1.259 120.808 119.914 -0.608 0.000 2.527 127 V HA -0.291 3.828 4.120 -0.002 0.000 0.255 127 V C 2.275 178.213 176.094 -0.260 0.000 1.081 127 V CA 2.055 63.994 62.300 -0.602 0.000 1.092 127 V CB -1.009 30.256 31.823 -0.930 0.000 0.673 127 V HN 0.564 nan 8.190 nan 0.000 0.470 128 N N -0.168 118.460 118.700 -0.120 0.000 2.289 128 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 128 N C 1.823 177.294 175.510 -0.064 0.000 1.016 128 N CA 0.936 53.998 53.050 0.021 0.000 0.872 128 N CB -0.172 38.306 38.487 -0.015 0.000 0.973 128 N HN 0.486 nan 8.380 nan 0.000 0.433 129 E N 0.551 120.657 120.200 -0.156 0.000 2.152 129 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 129 E C 1.917 178.381 176.600 -0.228 0.000 0.983 129 E CA 0.099 56.398 56.400 -0.168 0.000 0.818 129 E CB -0.307 29.291 29.700 -0.171 0.000 0.758 129 E HN 0.225 nan 8.360 nan 0.000 0.467 130 L N -0.259 120.752 121.223 -0.352 0.000 2.083 130 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 130 L C 1.508 178.008 176.870 -0.618 0.000 1.083 130 L CA 1.653 56.157 54.840 -0.559 0.000 0.752 130 L CB -0.340 41.222 42.059 -0.828 0.000 0.899 130 L HN -0.033 nan 8.230 nan 0.000 0.433 131 F N -1.435 118.413 119.950 -0.169 0.000 2.695 131 F HA 0.232 4.759 4.527 -0.002 0.000 0.303 131 F C 2.178 177.892 175.800 -0.144 0.000 1.091 131 F CA 0.119 58.022 58.000 -0.162 0.000 1.300 131 F CB -0.398 38.521 39.000 -0.135 0.000 1.071 131 F HN 0.004 nan 8.300 nan 0.000 0.578 132 R N 1.402 121.894 120.500 -0.014 0.000 2.133 132 R HA -0.211 4.128 4.340 -0.002 0.000 0.245 132 R C 1.101 177.378 176.300 -0.039 0.000 1.137 132 R CA 2.402 58.478 56.100 -0.039 0.000 0.947 132 R CB -0.732 29.527 30.300 -0.069 0.000 0.865 132 R HN 0.089 nan 8.270 nan 0.000 0.437 133 D N -0.410 119.960 120.400 -0.050 0.000 2.328 133 D HA 0.213 4.852 4.640 -0.002 0.000 0.226 133 D C 0.453 176.730 176.300 -0.039 0.000 1.066 133 D CA 1.169 55.142 54.000 -0.045 0.000 0.861 133 D CB 0.482 41.249 40.800 -0.054 0.000 0.912 133 D HN 0.519 nan 8.370 nan 0.000 0.521 134 G N -0.694 108.087 108.800 -0.033 0.000 2.384 134 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.668 134 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.668 134 G C -1.219 173.627 174.900 -0.090 0.000 1.280 134 G CA -0.786 44.280 45.100 -0.056 0.000 0.992 134 G HN 0.040 nan 8.290 nan 0.000 0.512 135 V N 1.281 121.009 119.914 -0.309 0.000 2.680 135 V HA 0.856 4.975 4.120 -0.002 0.000 0.309 135 V C 0.040 175.519 176.094 -1.025 0.000 1.052 135 V CA -0.159 61.761 62.300 -0.634 0.000 0.908 135 V CB 1.764 32.934 31.823 -1.088 0.000 1.001 135 V HN 1.509 nan 8.190 nan 0.000 0.431 136 N N 0.870 119.069 118.700 -0.836 0.000 2.853 136 N HA 0.353 5.092 4.740 -0.002 0.000 0.258 136 N C -0.172 175.047 175.510 -0.486 0.000 1.444 136 N CA -1.027 51.578 53.050 -0.741 0.000 0.837 136 N CB 0.751 39.164 38.487 -0.124 0.000 1.489 136 N HN 0.447 nan 8.380 nan 0.000 0.529 137 W N -0.593 120.743 121.300 0.061 0.000 2.374 137 W HA 0.109 4.768 4.660 -0.002 0.000 0.288 137 W C 2.185 178.874 176.519 0.283 0.000 1.218 137 W CA 0.917 58.418 57.345 0.260 0.000 1.245 137 W CB -0.234 29.561 29.460 0.557 0.000 1.126 137 W HN 0.812 nan 8.180 nan 0.000 0.545 138 G N 0.548 109.634 108.800 0.476 0.000 2.421 138 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 138 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 138 G C 1.464 176.493 174.900 0.215 0.000 1.171 138 G CA 0.897 46.238 45.100 0.403 0.000 0.775 138 G HN 0.176 nan 8.290 nan 0.000 0.543 139 R N -0.240 120.317 120.500 0.095 0.000 2.120 139 R HA 0.118 4.457 4.340 -0.002 0.000 0.234 139 R C 2.549 178.920 176.300 0.119 0.000 1.123 139 R CA 0.785 56.858 56.100 -0.045 0.000 0.975 139 R CB -0.266 29.916 30.300 -0.197 0.000 0.866 139 R HN 0.397 nan 8.270 nan 0.000 0.446 140 I N -0.162 120.578 120.570 0.284 0.000 2.252 140 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 140 I C 2.033 178.449 176.117 0.498 0.000 1.102 140 I CA 1.004 62.577 61.300 0.456 0.000 1.385 140 I CB -0.223 37.992 38.000 0.358 0.000 1.064 140 I HN -0.019 nan 8.210 nan 0.000 0.414 141 V N 1.366 121.464 119.914 0.307 0.000 2.392 141 V HA -0.329 3.790 4.120 -0.002 0.000 0.249 141 V C 2.747 178.752 176.094 -0.148 0.000 1.059 141 V CA 2.028 64.394 62.300 0.110 0.000 1.051 141 V CB -1.073 30.800 31.823 0.083 0.000 0.658 141 V HN 0.507 nan 8.190 nan 0.000 0.455 142 A N -0.371 122.266 122.820 -0.306 0.000 1.933 142 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 142 A C 2.090 179.695 177.584 0.034 0.000 1.175 142 A CA 2.008 53.762 52.037 -0.472 0.000 0.628 142 A CB -0.648 18.184 19.000 -0.279 0.000 0.814 142 A HN 0.598 nan 8.150 nan 0.000 0.444 143 F N -0.483 119.468 119.950 0.001 0.000 2.113 143 F HA -0.077 4.449 4.527 -0.002 0.000 0.297 143 F C 1.841 177.685 175.800 0.074 0.000 1.103 143 F CA 1.487 59.531 58.000 0.073 0.000 1.248 143 F CB -0.460 38.658 39.000 0.197 0.000 0.999 143 F HN 0.177 nan 8.300 nan 0.000 0.475 144 F N 0.663 120.454 119.950 -0.264 0.000 2.134 144 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 144 F C 2.755 178.408 175.800 -0.245 0.000 1.097 144 F CA 1.834 59.506 58.000 -0.547 0.000 1.264 144 F CB -1.080 37.332 39.000 -0.980 0.000 1.001 144 F HN -0.063 nan 8.300 nan 0.000 0.479 145 S N -0.083 115.666 115.700 0.082 0.000 2.368 145 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 145 S C 1.838 176.218 174.600 -0.367 0.000 1.030 145 S CA 1.266 59.511 58.200 0.074 0.000 0.999 145 S CB -0.700 62.626 63.200 0.209 0.000 0.844 145 S HN 0.389 nan 8.310 nan 0.000 0.459 146 F N 2.528 122.227 119.950 -0.419 0.000 2.069 146 F HA -0.069 4.458 4.527 -0.001 0.000 0.298 146 F C 2.314 177.989 175.800 -0.207 0.000 1.113 146 F CA 1.572 59.345 58.000 -0.377 0.000 1.214 146 F CB -1.115 37.906 39.000 0.035 0.000 0.978 146 F HN 0.208 nan 8.300 nan 0.000 0.474 147 G N -0.456 108.216 108.800 -0.213 0.000 2.440 147 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 147 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 147 G C 1.919 176.727 174.900 -0.154 0.000 1.154 147 G CA 0.745 45.717 45.100 -0.214 0.000 0.767 147 G HN 0.674 nan 8.290 nan 0.000 0.552 148 G N 0.961 109.756 108.800 -0.008 0.000 2.418 148 G HA2 0.055 4.014 3.960 -0.002 0.000 0.217 148 G HA3 0.055 4.014 3.960 -0.002 0.000 0.217 148 G C 1.995 176.841 174.900 -0.090 0.000 1.158 148 G CA 1.477 46.619 45.100 0.070 0.000 0.771 148 G HN 0.666 nan 8.290 nan 0.000 0.545 149 A N -0.108 122.574 122.820 -0.229 0.000 2.014 149 A HA 0.232 4.551 4.320 -0.002 0.000 0.218 149 A C 2.276 179.721 177.584 -0.233 0.000 1.163 149 A CA 0.992 52.885 52.037 -0.239 0.000 0.652 149 A CB -0.245 18.531 19.000 -0.372 0.000 0.808 149 A HN 0.301 nan 8.150 nan 0.000 0.449 150 L N -0.406 120.615 121.223 -0.335 0.000 2.056 150 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 150 L C 2.595 179.346 176.870 -0.199 0.000 1.078 150 L CA 1.540 56.209 54.840 -0.285 0.000 0.749 150 L CB -1.014 40.837 42.059 -0.347 0.000 0.901 150 L HN 0.510 nan 8.230 nan 0.000 0.433 151 C N -2.018 117.173 119.300 -0.182 0.000 2.413 151 C HA -0.147 4.312 4.460 -0.002 0.000 0.276 151 C C 2.776 177.644 174.990 -0.202 0.000 1.236 151 C CA 0.761 59.664 59.018 -0.191 0.000 1.735 151 C CB -0.798 26.881 27.740 -0.103 0.000 2.031 151 C HN 0.388 nan 8.230 nan 0.000 0.474 152 V N 0.938 120.778 119.914 -0.123 0.000 2.295 152 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 152 V C 2.520 178.559 176.094 -0.092 0.000 1.049 152 V CA 2.455 64.714 62.300 -0.069 0.000 1.024 152 V CB -0.719 31.105 31.823 0.001 0.000 0.648 152 V HN 0.578 nan 8.190 nan 0.000 0.447 153 E N 0.170 120.316 120.200 -0.090 0.000 2.204 153 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 153 E C 2.161 178.693 176.600 -0.113 0.000 0.989 153 E CA 1.552 57.909 56.400 -0.073 0.000 0.824 153 E CB -0.260 29.409 29.700 -0.051 0.000 0.756 153 E HN 0.527 nan 8.360 nan 0.000 0.477 154 S N -0.925 114.672 115.700 -0.173 0.000 2.387 154 S HA -0.066 4.403 4.470 -0.002 0.000 0.226 154 S C 1.817 176.253 174.600 -0.274 0.000 1.026 154 S CA 0.984 59.057 58.200 -0.211 0.000 0.972 154 S CB -0.015 63.028 63.200 -0.261 0.000 0.814 154 S HN 0.193 nan 8.310 nan 0.000 0.477 155 V N 2.190 121.882 119.914 -0.370 0.000 2.407 155 V HA -0.104 4.015 4.120 -0.002 0.000 0.245 155 V C 1.917 177.856 176.094 -0.258 0.000 1.041 155 V CA 1.415 63.438 62.300 -0.463 0.000 1.040 155 V CB -0.659 30.664 31.823 -0.833 0.000 0.671 155 V HN 0.332 nan 8.190 nan 0.000 0.455 156 D N 0.420 120.726 120.400 -0.157 0.000 2.158 156 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 156 D C 1.834 178.109 176.300 -0.041 0.000 0.995 156 D CA 1.077 55.053 54.000 -0.040 0.000 0.846 156 D CB -0.145 40.655 40.800 0.001 0.000 0.941 156 D HN 0.304 nan 8.370 nan 0.000 0.456 157 K N 0.310 120.669 120.400 -0.068 0.000 2.387 157 K HA 0.091 4.410 4.320 -0.002 0.000 0.198 157 K C 0.437 177.002 176.600 -0.059 0.000 1.022 157 K CA -0.154 56.105 56.287 -0.047 0.000 1.128 157 K CB 0.745 33.221 32.500 -0.040 0.000 0.853 157 K HN -0.040 nan 8.250 nan 0.000 0.523 158 E N -0.702 119.446 120.200 -0.087 0.000 4.028 158 E HA -0.176 4.173 4.350 -0.002 0.000 0.343 158 E C -0.197 176.341 176.600 -0.104 0.000 0.700 158 E CA 0.835 57.185 56.400 -0.083 0.000 1.288 158 E CB -1.484 28.190 29.700 -0.043 0.000 1.677 158 E HN 0.296 nan 8.360 nan 0.000 0.424 159 M N 0.425 119.949 119.600 -0.126 0.000 3.484 159 M HA 0.063 4.542 4.480 -0.002 0.000 0.196 159 M C 1.130 177.299 176.300 -0.219 0.000 1.359 159 M CA 0.494 55.713 55.300 -0.136 0.000 1.510 159 M CB -0.100 32.434 32.600 -0.111 0.000 1.284 159 M HN 0.064 nan 8.290 nan 0.000 0.463 160 Q N 0.911 120.568 119.800 -0.238 0.000 2.268 160 Q HA -0.156 4.183 4.340 -0.002 0.000 0.210 160 Q C 2.188 177.984 176.000 -0.341 0.000 0.988 160 Q CA 1.806 57.390 55.803 -0.364 0.000 0.883 160 Q CB -0.261 28.368 28.738 -0.182 0.000 0.911 160 Q HN 0.770 nan 8.270 nan 0.000 0.430 161 V N -2.541 117.242 119.914 -0.219 0.000 2.913 161 V HA -0.152 3.967 4.120 -0.002 0.000 0.260 161 V C 1.515 177.459 176.094 -0.250 0.000 1.098 161 V CA 1.082 63.267 62.300 -0.193 0.000 1.121 161 V CB -0.291 31.458 31.823 -0.122 0.000 0.714 161 V HN 0.190 nan 8.190 nan 0.000 0.487 162 L N -0.215 120.837 121.223 -0.286 0.000 2.179 162 L HA 0.049 4.388 4.340 -0.002 0.000 0.208 162 L C 2.616 179.230 176.870 -0.428 0.000 1.096 162 L CA 1.527 56.166 54.840 -0.335 0.000 0.779 162 L CB -0.848 41.058 42.059 -0.253 0.000 0.922 162 L HN 0.188 nan 8.230 nan 0.000 0.443 163 V N -0.109 119.538 119.914 -0.445 0.000 2.250 163 V HA -0.392 3.727 4.120 -0.002 0.000 0.253 163 V C 2.610 178.512 176.094 -0.320 0.000 1.065 163 V CA 2.362 64.409 62.300 -0.421 0.000 1.039 163 V CB -0.932 30.504 31.823 -0.644 0.000 0.647 163 V HN 0.720 nan 8.190 nan 0.000 0.446 164 S N -0.737 114.742 115.700 -0.368 0.000 2.496 164 S HA -0.054 4.415 4.470 -0.002 0.000 0.224 164 S C 1.943 176.367 174.600 -0.294 0.000 0.996 164 S CA 0.581 58.621 58.200 -0.268 0.000 0.927 164 S CB -0.300 62.718 63.200 -0.303 0.000 0.774 164 S HN 0.575 nan 8.310 nan 0.000 0.524 165 R N 0.714 120.923 120.500 -0.486 0.000 2.062 165 R HA 0.190 4.529 4.340 -0.002 0.000 0.229 165 R C 2.197 177.733 176.300 -1.274 0.000 1.128 165 R CA 1.544 57.148 56.100 -0.827 0.000 0.960 165 R CB -0.577 29.158 30.300 -0.941 0.000 0.855 165 R HN 0.446 nan 8.270 nan 0.000 0.432 166 I N 0.867 120.813 120.570 -1.041 0.000 2.208 166 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 166 I C 2.621 178.529 176.117 -0.349 0.000 1.097 166 I CA 1.301 62.164 61.300 -0.727 0.000 1.363 166 I CB -0.418 37.344 38.000 -0.397 0.000 1.051 166 I HN 0.197 nan 8.210 nan 0.000 0.413 167 A N 0.734 123.446 122.820 -0.181 0.000 1.902 167 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 167 A C 2.564 180.144 177.584 -0.007 0.000 1.181 167 A CA 1.843 53.890 52.037 0.016 0.000 0.623 167 A CB -0.833 18.341 19.000 0.289 0.000 0.818 167 A HN 0.427 nan 8.150 nan 0.000 0.443 168 A N -0.987 121.781 122.820 -0.086 0.000 1.877 168 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 168 A C 1.982 179.615 177.584 0.083 0.000 1.186 168 A CA 1.577 53.597 52.037 -0.029 0.000 0.620 168 A CB -0.928 18.024 19.000 -0.081 0.000 0.822 168 A HN 0.723 nan 8.150 nan 0.000 0.443 169 W N -0.236 121.018 121.300 -0.077 0.000 2.318 169 W HA -0.180 4.479 4.660 -0.002 0.000 0.313 169 W C 2.478 179.079 176.519 0.135 0.000 1.221 169 W CA 1.189 58.515 57.345 -0.031 0.000 1.266 169 W CB -1.338 27.876 29.460 -0.410 0.000 1.150 169 W HN 0.315 nan 8.180 nan 0.000 0.496 170 M N -0.123 119.633 119.600 0.261 0.000 2.086 170 M HA -0.158 4.321 4.480 -0.002 0.000 0.261 170 M C 2.394 178.934 176.300 0.401 0.000 1.067 170 M CA 2.142 57.672 55.300 0.382 0.000 1.116 170 M CB -0.906 31.716 32.600 0.038 0.000 1.348 170 M HN -0.047 nan 8.290 nan 0.000 0.407 171 A N -0.082 122.873 122.820 0.225 0.000 1.883 171 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 171 A C 2.192 179.874 177.584 0.162 0.000 1.186 171 A CA 2.352 54.495 52.037 0.177 0.000 0.624 171 A CB -1.249 17.814 19.000 0.105 0.000 0.822 171 A HN 0.460 nan 8.150 nan 0.000 0.444 172 T N -1.770 112.867 114.554 0.138 0.000 2.720 172 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 172 T C 1.808 176.550 174.700 0.070 0.000 1.037 172 T CA 1.828 63.938 62.100 0.017 0.000 1.144 172 T CB -0.399 68.344 68.868 -0.208 0.000 0.864 172 T HN 0.561 nan 8.240 nan 0.000 0.444 173 Y N 1.019 121.456 120.300 0.228 0.000 2.263 173 Y HA 0.019 4.568 4.550 -0.002 0.000 0.292 173 Y C 2.075 177.950 175.900 -0.041 0.000 1.130 173 Y CA 0.593 58.815 58.100 0.204 0.000 1.179 173 Y CB -0.427 38.349 38.460 0.527 0.000 0.998 173 Y HN 0.072 nan 8.280 nan 0.000 0.532 174 L N 0.859 122.235 121.223 0.256 0.000 1.970 174 L HA -0.270 4.069 4.340 -0.002 0.000 0.212 174 L C 2.051 178.927 176.870 0.009 0.000 1.071 174 L CA 2.040 56.947 54.840 0.111 0.000 0.751 174 L CB -1.187 41.026 42.059 0.258 0.000 0.889 174 L HN 0.198 nan 8.230 nan 0.000 0.432 175 N N -0.007 118.705 118.700 0.020 0.000 2.094 175 N HA -0.200 4.539 4.740 -0.002 0.000 0.191 175 N C 1.450 176.885 175.510 -0.125 0.000 1.023 175 N CA 1.886 54.920 53.050 -0.027 0.000 0.857 175 N CB -0.371 38.103 38.487 -0.021 0.000 1.013 175 N HN 0.488 nan 8.380 nan 0.000 0.426 176 D N -0.841 119.392 120.400 -0.278 0.000 2.197 176 D HA -0.014 4.625 4.640 -0.002 0.000 0.212 176 D C 1.535 177.584 176.300 -0.420 0.000 0.963 176 D CA 1.025 54.774 54.000 -0.417 0.000 0.864 176 D CB -0.239 40.166 40.800 -0.660 0.000 1.009 176 D HN 0.396 nan 8.370 nan 0.000 0.479 177 H N -0.699 118.124 119.070 -0.412 0.000 2.639 177 H HA 0.313 4.868 4.556 -0.001 0.000 0.267 177 H C 1.890 176.972 175.328 -0.410 0.000 0.958 177 H CA 0.212 55.957 56.048 -0.505 0.000 1.221 177 H CB 0.850 30.035 29.762 -0.963 0.000 1.446 177 H HN 0.081 nan 8.280 nan 0.000 0.512 178 L N -0.160 120.910 121.223 -0.256 0.000 2.537 178 L HA 0.108 4.447 4.340 -0.002 0.000 0.224 178 L C 2.321 179.142 176.870 -0.082 0.000 1.065 178 L CA 0.283 54.962 54.840 -0.269 0.000 0.860 178 L CB 0.264 42.097 42.059 -0.377 0.000 1.086 178 L HN 0.056 nan 8.230 nan 0.000 0.482 179 E N 1.568 121.747 120.200 -0.035 0.000 2.058 179 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 179 E C -0.718 175.889 176.600 0.012 0.000 0.997 179 E CA 1.750 58.166 56.400 0.027 0.000 0.801 179 E CB -0.736 28.983 29.700 0.033 0.000 0.746 179 E HN 0.197 nan 8.360 nan 0.000 0.450 180 P HA -0.165 nan 4.420 nan 0.000 0.216 180 P C 0.650 177.947 177.300 -0.005 0.000 1.153 180 P CA 1.552 64.648 63.100 -0.006 0.000 0.858 180 P CB -0.289 31.409 31.700 -0.003 0.000 0.789 181 W N 0.254 121.448 121.300 -0.176 0.000 2.379 181 W HA -0.131 4.528 4.660 -0.002 0.000 0.307 181 W C 2.052 178.409 176.519 -0.269 0.000 1.200 181 W CA 1.233 58.445 57.345 -0.221 0.000 1.297 181 W CB -0.791 28.502 29.460 -0.279 0.000 1.140 181 W HN -0.220 nan 8.180 nan 0.000 0.507 182 I N 0.679 121.235 120.570 -0.024 0.000 2.151 182 I HA -0.405 3.764 4.170 -0.002 0.000 0.243 182 I C 2.599 178.577 176.117 -0.232 0.000 1.080 182 I CA 1.411 62.576 61.300 -0.225 0.000 1.339 182 I CB -0.707 37.218 38.000 -0.125 0.000 1.039 182 I HN 0.100 nan 8.210 nan 0.000 0.409 183 Q N 0.295 120.018 119.800 -0.128 0.000 2.079 183 Q HA -0.237 4.102 4.340 -0.002 0.000 0.200 183 Q C 2.022 177.926 176.000 -0.160 0.000 0.974 183 Q CA 1.464 57.215 55.803 -0.087 0.000 0.840 183 Q CB -0.467 28.251 28.738 -0.033 0.000 0.898 183 Q HN 0.595 nan 8.270 nan 0.000 0.430 184 E N 0.576 120.637 120.200 -0.233 0.000 2.333 184 E HA -0.111 4.238 4.350 -0.002 0.000 0.198 184 E C 0.754 177.122 176.600 -0.387 0.000 1.007 184 E CA 0.585 56.824 56.400 -0.269 0.000 0.845 184 E CB 0.163 29.704 29.700 -0.264 0.000 0.766 184 E HN 0.240 nan 8.360 nan 0.000 0.507 185 N N -0.917 117.446 118.700 -0.562 0.000 2.234 185 N HA 0.096 4.835 4.740 -0.002 0.000 0.227 185 N C 0.249 175.599 175.510 -0.267 0.000 1.151 185 N CA 0.595 53.285 53.050 -0.600 0.000 0.865 185 N CB 1.542 39.238 38.487 -1.318 0.000 1.066 185 N HN 0.301 nan 8.380 nan 0.000 0.515 186 G N 0.358 109.069 108.800 -0.148 0.000 2.195 186 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.224 186 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.224 186 G C 0.504 175.440 174.900 0.058 0.000 0.990 186 G CA 0.052 45.141 45.100 -0.019 0.000 0.639 186 G HN 0.705 nan 8.290 nan 0.000 0.514 187 G N -1.451 107.386 108.800 0.062 0.000 2.693 187 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.226 187 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.226 187 G C 0.570 175.617 174.900 0.246 0.000 1.354 187 G CA 0.507 45.694 45.100 0.146 0.000 0.873 187 G HN 1.018 nan 8.290 nan 0.000 0.562 188 W N -0.062 121.396 121.300 0.263 0.000 2.525 188 W HA 0.126 4.785 4.660 -0.001 0.000 0.259 188 W C 2.213 178.775 176.519 0.072 0.000 1.253 188 W CA 1.049 58.484 57.345 0.149 0.000 1.262 188 W CB -0.075 29.432 29.460 0.079 0.000 1.122 188 W HN 0.578 nan 8.180 nan 0.000 0.607 189 D N -0.778 119.774 120.400 0.253 0.000 2.149 189 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 189 D C 2.093 178.447 176.300 0.090 0.000 0.990 189 D CA 1.791 55.880 54.000 0.147 0.000 0.839 189 D CB -0.580 40.287 40.800 0.113 0.000 0.948 189 D HN 0.020 nan 8.370 nan 0.000 0.460 190 T N -0.323 114.295 114.554 0.107 0.000 2.904 190 T HA -0.073 4.275 4.350 -0.002 0.000 0.267 190 T C 1.586 176.207 174.700 -0.131 0.000 1.059 190 T CA 0.301 62.456 62.100 0.092 0.000 1.137 190 T CB -0.273 68.769 68.868 0.289 0.000 0.879 190 T HN 0.163 nan 8.240 nan 0.000 0.467 191 F N 1.819 121.349 119.950 -0.700 0.000 2.134 191 F HA -0.089 4.436 4.527 -0.002 0.000 0.299 191 F C 2.050 177.667 175.800 -0.305 0.000 1.097 191 F CA 0.851 58.194 58.000 -1.096 0.000 1.264 191 F CB -0.453 37.586 39.000 -1.602 0.000 1.001 191 F HN -0.097 nan 8.300 nan 0.000 0.479 192 V N 0.342 120.160 119.914 -0.160 0.000 2.626 192 V HA -0.248 3.871 4.120 -0.002 0.000 0.252 192 V C 2.293 178.307 176.094 -0.133 0.000 1.067 192 V CA 2.067 64.288 62.300 -0.133 0.000 1.081 192 V CB -0.673 31.173 31.823 0.038 0.000 0.686 192 V HN 0.450 nan 8.190 nan 0.000 0.468 193 E N -0.270 119.867 120.200 -0.106 0.000 2.112 193 E HA -0.175 4.174 4.350 -0.002 0.000 0.190 193 E C 2.109 178.649 176.600 -0.100 0.000 0.979 193 E CA 0.758 57.117 56.400 -0.068 0.000 0.814 193 E CB 0.025 29.711 29.700 -0.023 0.000 0.762 193 E HN 0.424 nan 8.360 nan 0.000 0.460 194 L N -0.384 120.751 121.223 -0.146 0.000 2.072 194 L HA -0.072 4.267 4.340 -0.002 0.000 0.205 194 L C 1.496 178.179 176.870 -0.311 0.000 1.079 194 L CA 1.742 56.473 54.840 -0.182 0.000 0.752 194 L CB -0.346 41.642 42.059 -0.119 0.000 0.906 194 L HN 0.208 nan 8.230 nan 0.000 0.436 195 Y N -1.326 118.730 120.300 -0.406 0.000 2.464 195 Y HA 0.365 4.913 4.550 -0.002 0.000 0.288 195 Y C 1.649 177.393 175.900 -0.259 0.000 1.133 195 Y CA 0.264 58.131 58.100 -0.388 0.000 1.223 195 Y CB -0.448 37.563 38.460 -0.749 0.000 1.187 195 Y HN 0.124 nan 8.280 nan 0.000 0.539 196 G N 0.000 108.732 108.800 -0.113 0.000 5.446 196 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 196 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 196 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925