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 1b5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN ARYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 2 V N 5.244 125.141 119.914 -0.028 0.000 2.333 2 V HA 0.404 4.526 4.120 0.004 0.000 0.274 2 V C -0.231 175.899 176.094 0.060 0.000 1.028 2 V CA -0.549 61.793 62.300 0.070 0.000 0.851 2 V CB 0.204 32.058 31.823 0.052 0.000 1.000 2 V HN 0.565 nan 8.190 nan 0.000 0.456 3 F N 2.613 122.576 119.950 0.021 0.000 2.450 3 F HA 0.261 4.790 4.527 0.003 0.000 0.339 3 F C 1.215 176.986 175.800 -0.048 0.000 1.146 3 F CA 0.060 58.035 58.000 -0.042 0.000 1.267 3 F CB 0.618 39.545 39.000 -0.122 0.000 1.178 3 F HN 0.458 nan 8.300 nan 0.000 0.585 4 E N 1.995 122.265 120.200 0.117 0.000 2.313 4 E HA 0.167 4.519 4.350 0.004 0.000 0.272 4 E C 0.929 177.482 176.600 -0.079 0.000 1.038 4 E CA -0.591 55.833 56.400 0.039 0.000 0.863 4 E CB 1.368 31.079 29.700 0.018 0.000 1.060 4 E HN 0.573 nan 8.360 nan 0.000 0.402 5 R N 1.637 122.053 120.500 -0.140 0.000 2.154 5 R HA -0.244 4.098 4.340 0.004 0.000 0.236 5 R C 1.863 178.051 176.300 -0.187 0.000 1.121 5 R CA 2.552 58.481 56.100 -0.285 0.000 0.915 5 R CB -0.537 29.731 30.300 -0.053 0.000 0.856 5 R HN 0.670 nan 8.270 nan 0.000 0.431 6 c N 0.559 119.117 118.600 -0.071 0.000 2.419 6 c HA -0.040 4.532 4.570 0.004 0.000 0.281 6 c C 2.552 176.625 174.090 -0.028 0.000 1.336 6 c CA 0.722 57.029 56.329 -0.038 0.000 1.770 6 c CB -0.953 41.551 42.510 -0.011 0.000 1.929 6 c HN 0.652 nan 8.230 nan 0.000 0.509 7 E N 0.580 120.777 120.200 -0.004 0.000 2.072 7 E HA -0.218 4.135 4.350 0.004 0.000 0.191 7 E C 2.055 178.696 176.600 0.068 0.000 0.985 7 E CA 1.010 57.446 56.400 0.060 0.000 0.801 7 E CB -0.144 29.623 29.700 0.112 0.000 0.750 7 E HN 0.547 nan 8.360 nan 0.000 0.452 8 L N 0.775 121.975 121.223 -0.038 0.000 2.093 8 L HA -0.027 4.316 4.340 0.004 0.000 0.208 8 L C 2.271 179.010 176.870 -0.219 0.000 1.085 8 L CA 1.960 56.618 54.840 -0.302 0.000 0.755 8 L CB -0.597 41.099 42.059 -0.606 0.000 0.904 8 L HN 0.136 nan 8.230 nan 0.000 0.435 9 A N -0.186 122.548 122.820 -0.143 0.000 1.883 9 A HA -0.244 4.079 4.320 0.004 0.000 0.217 9 A C 2.429 179.987 177.584 -0.042 0.000 1.186 9 A CA 1.992 53.990 52.037 -0.066 0.000 0.624 9 A CB -0.577 18.410 19.000 -0.023 0.000 0.822 9 A HN 0.506 nan 8.150 nan 0.000 0.444 10 R N -1.124 119.358 120.500 -0.030 0.000 2.092 10 R HA -0.073 4.269 4.340 0.004 0.000 0.231 10 R C 2.262 178.549 176.300 -0.022 0.000 1.119 10 R CA 1.715 57.807 56.100 -0.013 0.000 0.970 10 R CB -0.721 29.580 30.300 0.001 0.000 0.864 10 R HN 0.550 nan 8.270 nan 0.000 0.440 11 T N 1.737 116.272 114.554 -0.032 0.000 2.746 11 T HA -0.068 4.284 4.350 0.004 0.000 0.267 11 T C 1.910 176.559 174.700 -0.086 0.000 1.039 11 T CA 0.956 63.033 62.100 -0.039 0.000 1.142 11 T CB -0.107 68.748 68.868 -0.022 0.000 0.866 11 T HN 0.127 nan 8.240 nan 0.000 0.444 12 L N 0.612 121.761 121.223 -0.123 0.000 2.093 12 L HA -0.074 4.268 4.340 0.004 0.000 0.208 12 L C 2.698 179.505 176.870 -0.104 0.000 1.085 12 L CA 1.319 56.075 54.840 -0.141 0.000 0.755 12 L CB -0.464 41.515 42.059 -0.132 0.000 0.904 12 L HN 0.236 nan 8.230 nan 0.000 0.435 13 K N 0.554 120.922 120.400 -0.053 0.000 2.057 13 K HA -0.234 4.088 4.320 0.004 0.000 0.207 13 K C 2.304 178.886 176.600 -0.029 0.000 1.049 13 K CA 1.401 57.674 56.287 -0.023 0.000 0.931 13 K CB -0.035 32.466 32.500 0.001 0.000 0.714 13 K HN 0.059 nan 8.250 nan 0.000 0.440 14 R N 0.317 120.798 120.500 -0.033 0.000 2.148 14 R HA -0.006 4.336 4.340 0.004 0.000 0.227 14 R C 1.622 177.896 176.300 -0.042 0.000 1.103 14 R CA 0.885 56.969 56.100 -0.027 0.000 0.983 14 R CB 0.000 30.290 30.300 -0.018 0.000 0.874 14 R HN 0.235 nan 8.270 nan 0.000 0.451 15 L N -0.354 120.826 121.223 -0.072 0.000 2.591 15 L HA 0.226 4.568 4.340 0.004 0.000 0.228 15 L C 0.873 177.668 176.870 -0.125 0.000 1.133 15 L CA 0.402 55.181 54.840 -0.102 0.000 0.880 15 L CB 0.415 42.392 42.059 -0.136 0.000 1.033 15 L HN 0.470 nan 8.230 nan 0.000 0.450 16 G N -0.236 108.513 108.800 -0.084 0.000 2.182 16 G HA2 -0.279 3.683 3.960 0.004 0.000 0.248 16 G HA3 -0.279 3.683 3.960 0.004 0.000 0.248 16 G C 0.755 175.616 174.900 -0.064 0.000 1.042 16 G CA 0.188 45.261 45.100 -0.046 0.000 0.775 16 G HN 0.132 nan 8.290 nan 0.000 0.501 17 M N 0.013 119.525 119.600 -0.146 0.000 2.447 17 M HA 0.129 4.612 4.480 0.004 0.000 0.264 17 M C 0.934 177.299 176.300 0.109 0.000 1.095 17 M CA 0.236 55.392 55.300 -0.241 0.000 1.125 17 M CB -0.534 31.696 32.600 -0.617 0.000 1.389 17 M HN 0.286 nan 8.290 nan 0.000 0.459 18 D N 1.128 121.598 120.400 0.117 0.000 2.349 18 D HA 0.302 4.944 4.640 0.004 0.000 0.266 18 D C 1.198 177.612 176.300 0.190 0.000 1.293 18 D CA 1.314 55.422 54.000 0.180 0.000 0.926 18 D CB 0.102 40.967 40.800 0.110 0.000 1.090 18 D HN 0.567 nan 8.370 nan 0.000 0.502 19 G N 3.596 112.534 108.800 0.230 0.000 2.159 19 G HA2 -0.335 3.627 3.960 0.004 0.000 0.256 19 G HA3 -0.335 3.627 3.960 0.004 0.000 0.256 19 G C 0.277 175.274 174.900 0.161 0.000 0.977 19 G CA 0.141 45.331 45.100 0.151 0.000 0.652 19 G HN 0.596 nan 8.290 nan 0.000 0.531 20 Y N 2.608 123.019 120.300 0.184 0.000 2.729 20 Y HA 0.329 4.881 4.550 0.004 0.000 0.331 20 Y C 1.534 177.515 175.900 0.135 0.000 1.208 20 Y CA 0.537 58.730 58.100 0.156 0.000 1.521 20 Y CB 0.336 38.902 38.460 0.177 0.000 1.233 20 Y HN 0.358 nan 8.280 nan 0.000 0.539 21 R N 3.957 124.178 120.500 -0.465 0.000 3.516 21 R HA -0.216 4.126 4.340 0.004 0.000 0.271 21 R C 1.027 177.248 176.300 -0.132 0.000 1.098 21 R CA 0.971 56.892 56.100 -0.299 0.000 0.732 21 R CB -2.317 27.835 30.300 -0.247 0.000 1.152 21 R HN 1.427 nan 8.270 nan 0.000 0.455 22 G N -0.524 108.224 108.800 -0.086 0.000 2.162 22 G HA2 -0.330 3.633 3.960 0.004 0.000 0.260 22 G HA3 -0.330 3.633 3.960 0.004 0.000 0.260 22 G C 0.273 175.136 174.900 -0.061 0.000 0.976 22 G CA 0.369 45.434 45.100 -0.058 0.000 0.655 22 G HN 0.438 nan 8.290 nan 0.000 0.533 23 I N 2.675 123.215 120.570 -0.051 0.000 2.297 23 I HA 0.373 4.545 4.170 0.004 0.000 0.291 23 I C 1.214 177.323 176.117 -0.013 0.000 1.033 23 I CA -0.210 60.986 61.300 -0.173 0.000 1.253 23 I CB 1.295 38.996 38.000 -0.498 0.000 1.396 23 I HN 0.317 nan 8.210 nan 0.000 0.476 24 S N 5.457 121.147 115.700 -0.016 0.000 2.584 24 S HA 0.082 4.554 4.470 0.004 0.000 0.270 24 S C 0.984 175.687 174.600 0.172 0.000 1.346 24 S CA -0.670 57.583 58.200 0.089 0.000 1.018 24 S CB 1.217 64.462 63.200 0.074 0.000 0.899 24 S HN 0.615 nan 8.310 nan 0.000 0.542 25 L N 2.136 123.500 121.223 0.236 0.000 2.042 25 L HA -0.001 4.341 4.340 0.004 0.000 0.210 25 L C 2.635 179.650 176.870 0.241 0.000 1.076 25 L CA 2.418 57.435 54.840 0.294 0.000 0.749 25 L CB -1.520 40.646 42.059 0.179 0.000 0.893 25 L HN 0.957 nan 8.230 nan 0.000 0.432 26 A N -0.791 122.137 122.820 0.179 0.000 2.024 26 A HA -0.219 4.103 4.320 0.004 0.000 0.220 26 A C 2.093 179.757 177.584 0.133 0.000 1.164 26 A CA 1.888 54.038 52.037 0.189 0.000 0.643 26 A CB -0.732 18.388 19.000 0.200 0.000 0.806 26 A HN 0.656 nan 8.150 nan 0.000 0.451 27 N N -1.415 117.335 118.700 0.083 0.000 2.250 27 N HA -0.116 4.627 4.740 0.004 0.000 0.181 27 N C 1.557 177.043 175.510 -0.040 0.000 1.017 27 N CA 1.085 54.162 53.050 0.044 0.000 0.866 27 N CB -0.291 38.178 38.487 -0.031 0.000 0.985 27 N HN 0.775 nan 8.380 nan 0.000 0.429 28 W N 1.204 122.501 121.300 -0.005 0.000 2.388 28 W HA 0.041 4.703 4.660 0.003 0.000 0.294 28 W C 2.355 178.895 176.519 0.034 0.000 1.212 28 W CA 0.161 57.480 57.345 -0.044 0.000 1.271 28 W CB -0.094 29.336 29.460 -0.051 0.000 1.126 28 W HN -0.015 nan 8.180 nan 0.000 0.535 29 M N -0.838 118.906 119.600 0.239 0.000 2.132 29 M HA -0.185 4.297 4.480 0.004 0.000 0.263 29 M C 2.200 178.475 176.300 -0.041 0.000 1.065 29 M CA 1.192 56.583 55.300 0.152 0.000 1.122 29 M CB -1.921 30.783 32.600 0.172 0.000 1.365 29 M HN 0.190 nan 8.290 nan 0.000 0.411 30 c N 0.573 118.961 118.600 -0.354 0.000 2.429 30 c HA -0.149 4.423 4.570 0.004 0.000 0.277 30 c C 2.809 176.880 174.090 -0.032 0.000 1.262 30 c CA 0.771 56.727 56.329 -0.623 0.000 1.733 30 c CB -1.233 40.974 42.510 -0.504 0.000 2.010 30 c HN 0.512 nan 8.230 nan 0.000 0.483 31 L N 2.056 123.323 121.223 0.072 0.000 1.994 31 L HA 0.055 4.397 4.340 0.004 0.000 0.208 31 L C 2.699 179.613 176.870 0.073 0.000 1.071 31 L CA 2.692 57.583 54.840 0.086 0.000 0.745 31 L CB -1.072 40.937 42.059 -0.085 0.000 0.892 31 L HN 0.343 nan 8.230 nan 0.000 0.431 32 A N -0.398 122.508 122.820 0.142 0.000 1.908 32 A HA -0.294 4.029 4.320 0.004 0.000 0.218 32 A C 2.325 179.838 177.584 -0.118 0.000 1.181 32 A CA 2.158 54.225 52.037 0.050 0.000 0.627 32 A CB -0.709 18.342 19.000 0.085 0.000 0.818 32 A HN 0.520 nan 8.150 nan 0.000 0.445 33 K N -0.762 119.501 120.400 -0.229 0.000 1.991 33 K HA -0.198 4.125 4.320 0.004 0.000 0.212 33 K C 1.592 177.784 176.600 -0.680 0.000 1.049 33 K CA 2.161 57.973 56.287 -0.792 0.000 0.932 33 K CB -0.705 31.408 32.500 -0.646 0.000 0.717 33 K HN 0.617 nan 8.250 nan 0.000 0.441 34 W N 1.088 122.295 121.300 -0.154 0.000 2.518 34 W HA 0.046 4.707 4.660 0.001 0.000 0.273 34 W C 2.080 178.564 176.519 -0.059 0.000 1.247 34 W CA 0.354 57.645 57.345 -0.089 0.000 1.288 34 W CB 0.184 29.610 29.460 -0.057 0.000 1.107 34 W HN 0.144 nan 8.180 nan 0.000 0.586 35 E N -0.355 119.905 120.200 0.099 0.000 2.076 35 E HA -0.093 4.260 4.350 0.004 0.000 0.190 35 E C 1.881 178.499 176.600 0.030 0.000 0.979 35 E CA 1.758 58.212 56.400 0.090 0.000 0.807 35 E CB -0.369 29.372 29.700 0.070 0.000 0.761 35 E HN 0.333 nan 8.360 nan 0.000 0.454 36 S N -2.475 113.190 115.700 -0.060 0.000 2.817 36 S HA 0.326 4.798 4.470 0.004 0.000 0.262 36 S C 1.233 175.746 174.600 -0.145 0.000 1.051 36 S CA 0.355 58.514 58.200 -0.068 0.000 1.185 36 S CB 0.997 64.171 63.200 -0.044 0.000 1.152 36 S HN 0.230 nan 8.310 nan 0.000 0.653 37 G N 1.539 110.150 108.800 -0.315 0.000 2.246 37 G HA2 -0.288 3.674 3.960 0.004 0.000 0.273 37 G HA3 -0.288 3.674 3.960 0.004 0.000 0.273 37 G C 0.209 174.914 174.900 -0.325 0.000 1.055 37 G CA 0.027 44.849 45.100 -0.463 0.000 0.851 37 G HN 0.938 nan 8.290 nan 0.000 0.500 38 Y N -3.147 117.097 120.300 -0.093 0.000 3.929 38 Y HA -0.199 4.354 4.550 0.005 0.000 0.225 38 Y C 0.817 176.735 175.900 0.031 0.000 1.200 38 Y CA 0.416 58.478 58.100 -0.063 0.000 1.791 38 Y CB -2.244 36.217 38.460 0.000 0.000 1.561 38 Y HN 0.674 nan 8.280 nan 0.000 0.657 39 N N 0.744 119.502 118.700 0.097 0.000 2.444 39 N HA 0.290 5.032 4.740 0.004 0.000 0.262 39 N C 1.003 176.554 175.510 0.067 0.000 0.974 39 N CA 0.333 53.435 53.050 0.087 0.000 0.933 39 N CB 1.208 39.717 38.487 0.036 0.000 1.137 39 N HN 0.243 nan 8.380 nan 0.000 0.498 40 T N 1.088 115.704 114.554 0.104 0.000 2.995 40 T HA -0.110 4.243 4.350 0.004 0.000 0.269 40 T C 1.243 175.989 174.700 0.076 0.000 1.091 40 T CA 0.844 62.994 62.100 0.083 0.000 1.128 40 T CB -0.073 68.871 68.868 0.127 0.000 0.891 40 T HN 0.667 nan 8.240 nan 0.000 0.492 41 R N 1.279 121.819 120.500 0.067 0.000 2.359 41 R HA 0.656 4.999 4.340 0.004 0.000 0.231 41 R C 0.735 177.075 176.300 0.067 0.000 0.913 41 R CA -0.020 56.122 56.100 0.071 0.000 1.075 41 R CB -0.264 30.068 30.300 0.053 0.000 1.087 41 R HN 0.295 nan 8.270 nan 0.000 0.515 42 A N 1.405 124.258 122.820 0.056 0.000 2.488 42 A HA 0.377 4.700 4.320 0.004 0.000 0.249 42 A C 0.072 177.678 177.584 0.037 0.000 1.083 42 A CA 0.268 52.329 52.037 0.039 0.000 0.768 42 A CB 0.139 19.157 19.000 0.029 0.000 1.017 42 A HN 0.507 nan 8.150 nan 0.000 0.496 43 T N 0.168 114.720 114.554 -0.003 0.000 2.912 43 T HA 0.657 5.009 4.350 0.004 0.000 0.299 43 T C -0.874 173.786 174.700 -0.067 0.000 1.052 43 T CA -0.888 61.152 62.100 -0.099 0.000 0.996 43 T CB 1.417 70.193 68.868 -0.153 0.000 1.070 43 T HN 0.516 nan 8.240 nan 0.000 0.465 44 N N 0.852 119.499 118.700 -0.089 0.000 2.480 44 N HA 0.400 5.142 4.740 0.004 0.000 0.289 44 N C -1.980 173.542 175.510 0.021 0.000 1.073 44 N CA -0.618 52.429 53.050 -0.005 0.000 0.885 44 N CB 1.396 39.898 38.487 0.024 0.000 1.421 44 N HN 0.722 nan 8.380 nan 0.000 0.503 45 Y N 2.540 122.798 120.300 -0.069 0.000 2.335 45 Y HA 0.354 4.905 4.550 0.003 0.000 0.331 45 Y C -0.489 175.402 175.900 -0.014 0.000 1.094 45 Y CA -0.527 57.543 58.100 -0.049 0.000 1.253 45 Y CB 0.562 39.000 38.460 -0.037 0.000 1.203 45 Y HN 0.458 nan 8.280 nan 0.000 0.508 46 N N 6.128 124.481 118.700 -0.579 0.000 2.609 46 N HA 0.249 4.991 4.740 0.004 0.000 0.234 46 N C 0.486 175.521 175.510 -0.792 0.000 1.001 46 N CA 0.274 53.047 53.050 -0.462 0.000 0.926 46 N CB 1.675 40.026 38.487 -0.226 0.000 1.130 46 N HN 0.858 nan 8.380 nan 0.000 0.510 47 A N 2.078 124.504 122.820 -0.656 0.000 1.978 47 A HA -0.105 4.218 4.320 0.004 0.000 0.220 47 A C 2.089 179.545 177.584 -0.213 0.000 1.170 47 A CA 1.939 53.723 52.037 -0.423 0.000 0.636 47 A CB -0.653 18.310 19.000 -0.061 0.000 0.810 47 A HN 0.615 nan 8.150 nan 0.000 0.448 48 G N 0.120 108.818 108.800 -0.169 0.000 2.432 48 G HA2 -0.167 3.795 3.960 0.004 0.000 0.219 48 G HA3 -0.167 3.795 3.960 0.004 0.000 0.219 48 G C 0.957 175.806 174.900 -0.086 0.000 1.135 48 G CA 1.454 46.498 45.100 -0.092 0.000 0.767 48 G HN 0.722 nan 8.290 nan 0.000 0.550 49 D N -2.014 118.309 120.400 -0.128 0.000 2.539 49 D HA 0.049 4.692 4.640 0.004 0.000 0.232 49 D C 0.987 177.232 176.300 -0.092 0.000 1.256 49 D CA -0.505 53.443 54.000 -0.087 0.000 0.810 49 D CB -0.330 40.432 40.800 -0.063 0.000 1.090 49 D HN 0.242 nan 8.370 nan 0.000 0.519 50 R N 0.062 120.469 120.500 -0.156 0.000 3.875 50 R HA -0.142 4.200 4.340 0.004 0.000 0.321 50 R C -0.190 176.137 176.300 0.045 0.000 1.196 50 R CA 1.069 57.153 56.100 -0.027 0.000 0.868 50 R CB -2.842 27.516 30.300 0.096 0.000 1.333 50 R HN 0.505 nan 8.270 nan 0.000 0.522 51 S N -0.934 114.717 115.700 -0.083 0.000 2.638 51 S HA 0.709 5.181 4.470 0.004 0.000 0.298 51 S C 0.115 174.738 174.600 0.039 0.000 1.111 51 S CA -0.601 57.606 58.200 0.013 0.000 1.027 51 S CB 2.768 65.953 63.200 -0.024 0.000 1.064 51 S HN 0.103 nan 8.310 nan 0.000 0.525 52 T N 1.687 116.311 114.554 0.118 0.000 2.876 52 T HA 0.514 4.867 4.350 0.004 0.000 0.289 52 T C -1.548 173.122 174.700 -0.050 0.000 1.014 52 T CA -0.702 61.399 62.100 0.001 0.000 0.986 52 T CB 1.341 70.136 68.868 -0.122 0.000 1.021 52 T HN 0.628 nan 8.240 nan 0.000 0.458 53 D N 1.517 121.847 120.400 -0.116 0.000 2.193 53 D HA 0.391 5.033 4.640 0.004 0.000 0.244 53 D C -0.973 175.262 176.300 -0.110 0.000 1.064 53 D CA -0.085 53.942 54.000 0.045 0.000 0.845 53 D CB 1.172 42.044 40.800 0.120 0.000 1.148 53 D HN 0.424 nan 8.370 nan 0.000 0.464 54 Y N 0.481 120.892 120.300 0.185 0.000 2.364 54 Y HA 0.502 5.055 4.550 0.005 0.000 0.340 54 Y C 1.186 177.173 175.900 0.145 0.000 0.975 54 Y CA -0.339 57.851 58.100 0.151 0.000 1.089 54 Y CB 2.020 40.564 38.460 0.139 0.000 1.192 54 Y HN 0.643 nan 8.280 nan 0.000 0.454 55 G N 2.107 111.054 108.800 0.244 0.000 2.693 55 G HA2 -0.307 3.656 3.960 0.004 0.000 0.226 55 G HA3 -0.307 3.656 3.960 0.004 0.000 0.226 55 G C 0.735 175.668 174.900 0.056 0.000 1.354 55 G CA -0.026 45.162 45.100 0.146 0.000 0.873 55 G HN 0.833 nan 8.290 nan 0.000 0.562 56 I N -0.967 119.562 120.570 -0.069 0.000 2.248 56 I HA -0.092 4.080 4.170 0.004 0.000 0.248 56 I C 2.099 178.009 176.117 -0.344 0.000 1.107 56 I CA 2.108 63.244 61.300 -0.273 0.000 1.373 56 I CB -0.146 37.567 38.000 -0.478 0.000 1.055 56 I HN 0.382 nan 8.210 nan 0.000 0.418 57 F N 0.521 120.502 119.950 0.050 0.000 2.695 57 F HA 0.208 4.737 4.527 0.004 0.000 0.303 57 F C 0.724 176.637 175.800 0.188 0.000 1.091 57 F CA -0.396 57.611 58.000 0.011 0.000 1.300 57 F CB -0.231 38.779 39.000 0.017 0.000 1.071 57 F HN 0.003 nan 8.300 nan 0.000 0.578 58 Q N 1.075 121.074 119.800 0.331 0.000 2.447 58 Q HA -0.210 4.132 4.340 0.004 0.000 0.348 58 Q C -0.219 176.081 176.000 0.499 0.000 1.421 58 Q CA 0.557 56.569 55.803 0.349 0.000 0.978 58 Q CB -1.763 27.149 28.738 0.291 0.000 1.191 58 Q HN 0.462 nan 8.270 nan 0.000 0.371 59 I N 1.194 122.059 120.570 0.492 0.000 2.496 59 I HA 0.046 4.218 4.170 0.004 0.000 0.285 59 I C 1.303 177.711 176.117 0.486 0.000 1.080 59 I CA -0.008 61.578 61.300 0.477 0.000 1.404 59 I CB 0.520 38.757 38.000 0.394 0.000 1.403 59 I HN 0.157 nan 8.210 nan 0.000 0.539 60 N N 4.969 123.981 118.700 0.520 0.000 2.470 60 N HA 0.106 4.848 4.740 0.004 0.000 0.268 60 N C 0.718 176.468 175.510 0.400 0.000 1.136 60 N CA -0.014 53.305 53.050 0.448 0.000 0.961 60 N CB 1.623 40.356 38.487 0.410 0.000 1.067 60 N HN 0.782 nan 8.380 nan 0.000 0.468 61 A N 4.464 127.474 122.820 0.318 0.000 2.125 61 A HA -0.144 4.178 4.320 0.004 0.000 0.219 61 A C 2.119 179.690 177.584 -0.021 0.000 1.156 61 A CA 0.950 53.110 52.037 0.205 0.000 0.671 61 A CB -0.226 18.968 19.000 0.323 0.000 0.794 61 A HN 0.851 nan 8.150 nan 0.000 0.459 62 R N -2.043 118.355 120.500 -0.171 0.000 2.115 62 R HA -0.136 4.206 4.340 0.004 0.000 0.230 62 R C 1.023 176.837 176.300 -0.809 0.000 1.111 62 R CA 1.920 57.700 56.100 -0.534 0.000 0.976 62 R CB -0.140 29.690 30.300 -0.783 0.000 0.870 62 R HN 0.652 nan 8.270 nan 0.000 0.445 63 Y N -3.674 116.402 120.300 -0.373 0.000 2.585 63 Y HA 0.160 4.712 4.550 0.003 0.000 0.272 63 Y C 1.154 176.508 175.900 -0.911 0.000 1.119 63 Y CA -0.545 57.081 58.100 -0.791 0.000 1.255 63 Y CB -0.096 37.559 38.460 -1.341 0.000 1.284 63 Y HN 0.005 nan 8.280 nan 0.000 0.499 64 W N 0.136 121.505 121.300 0.115 0.000 2.683 64 W HA 0.299 4.961 4.660 0.003 0.000 0.267 64 W C 0.573 177.085 176.519 -0.011 0.000 1.243 64 W CA 0.057 57.428 57.345 0.042 0.000 1.380 64 W CB 0.107 29.610 29.460 0.072 0.000 1.063 64 W HN 0.011 nan 8.180 nan 0.000 0.599 65 c N -0.544 118.147 118.600 0.152 0.000 3.080 65 c HA 0.674 5.246 4.570 0.004 0.000 0.307 65 c C -0.623 173.456 174.090 -0.019 0.000 1.311 65 c CA -1.343 55.014 56.329 0.046 0.000 1.533 65 c CB 1.043 43.568 42.510 0.024 0.000 1.970 65 c HN 0.161 nan 8.230 nan 0.000 0.467 66 N N 0.880 119.552 118.700 -0.047 0.000 2.424 66 N HA 0.468 5.210 4.740 0.004 0.000 0.271 66 N C 0.024 175.491 175.510 -0.071 0.000 0.985 66 N CA -0.126 52.897 53.050 -0.046 0.000 0.921 66 N CB 1.039 39.510 38.487 -0.027 0.000 1.149 66 N HN 0.843 nan 8.380 nan 0.000 0.492 67 D N 2.047 122.425 120.400 -0.037 0.000 2.469 67 D HA 0.205 4.848 4.640 0.004 0.000 0.213 67 D C 1.207 177.519 176.300 0.020 0.000 1.135 67 D CA 0.294 54.283 54.000 -0.019 0.000 0.834 67 D CB -0.252 40.585 40.800 0.062 0.000 1.009 67 D HN 0.679 nan 8.370 nan 0.000 0.507 68 G N 1.969 110.775 108.800 0.011 0.000 2.328 68 G HA2 -0.456 3.506 3.960 0.004 0.000 0.256 68 G HA3 -0.456 3.506 3.960 0.004 0.000 0.256 68 G C 1.119 176.032 174.900 0.021 0.000 1.014 68 G CA 0.906 46.013 45.100 0.012 0.000 0.620 68 G HN 0.607 nan 8.290 nan 0.000 0.530 69 K N -0.195 120.230 120.400 0.042 0.000 2.354 69 K HA 0.328 4.651 4.320 0.004 0.000 0.194 69 K C 0.436 177.070 176.600 0.056 0.000 1.038 69 K CA 0.720 57.035 56.287 0.048 0.000 1.052 69 K CB 0.232 32.765 32.500 0.055 0.000 0.861 69 K HN 0.226 nan 8.250 nan 0.000 0.535 70 T N 4.411 118.997 114.554 0.054 0.000 2.779 70 T HA 0.216 4.568 4.350 0.004 0.000 0.296 70 T C -2.506 172.187 174.700 -0.012 0.000 0.938 70 T CA -1.248 60.872 62.100 0.033 0.000 1.119 70 T CB 1.054 69.934 68.868 0.020 0.000 0.891 70 T HN 0.060 nan 8.240 nan 0.000 0.526 71 P HA 0.248 nan 4.420 nan 0.000 0.268 71 P C 0.887 178.149 177.300 -0.065 0.000 1.205 71 P CA 0.156 63.239 63.100 -0.029 0.000 0.771 71 P CB 0.323 32.013 31.700 -0.017 0.000 0.858 72 G N 1.821 110.585 108.800 -0.060 0.000 2.390 72 G HA2 -0.070 3.893 3.960 0.004 0.000 0.299 72 G HA3 -0.070 3.893 3.960 0.004 0.000 0.299 72 G C 0.349 175.170 174.900 -0.132 0.000 1.002 72 G CA 0.184 45.237 45.100 -0.078 0.000 0.979 72 G HN 0.813 nan 8.290 nan 0.000 0.513 73 A N -1.172 121.568 122.820 -0.133 0.000 2.306 73 A HA 0.961 5.283 4.320 0.004 0.000 0.330 73 A C 0.553 178.044 177.584 -0.156 0.000 1.146 73 A CA 0.036 51.956 52.037 -0.194 0.000 0.827 73 A CB 1.780 20.685 19.000 -0.158 0.000 1.178 73 A HN 1.835 nan 8.150 nan 0.000 0.490 74 V N -0.823 118.971 119.914 -0.201 0.000 3.166 74 V HA 0.756 4.878 4.120 0.004 0.000 0.317 74 V C -0.340 175.653 176.094 -0.168 0.000 1.136 74 V CA -0.906 61.301 62.300 -0.155 0.000 1.035 74 V CB 2.026 33.760 31.823 -0.147 0.000 1.110 74 V HN 0.809 nan 8.190 nan 0.000 0.450 75 N N 0.258 118.866 118.700 -0.155 0.000 2.791 75 N HA 0.535 5.277 4.740 0.004 0.000 0.265 75 N C 0.569 175.872 175.510 -0.344 0.000 1.580 75 N CA 0.210 53.163 53.050 -0.163 0.000 0.809 75 N CB 0.940 39.376 38.487 -0.085 0.000 1.178 75 N HN 0.994 nan 8.380 nan 0.000 0.499 76 A N 0.165 122.817 122.820 -0.281 0.000 1.972 76 A HA -0.098 4.224 4.320 0.004 0.000 0.219 76 A C 1.868 179.289 177.584 -0.272 0.000 1.169 76 A CA 1.139 53.011 52.037 -0.274 0.000 0.635 76 A CB -0.465 18.450 19.000 -0.141 0.000 0.810 76 A HN 0.643 nan 8.150 nan 0.000 0.446 77 c N -1.832 116.735 118.600 -0.055 0.000 2.562 77 c HA 0.224 4.797 4.570 0.004 0.000 0.266 77 c C 0.630 174.713 174.090 -0.012 0.000 1.382 77 c CA 0.169 56.520 56.329 0.037 0.000 1.742 77 c CB -1.967 40.635 42.510 0.153 0.000 1.812 77 c HN 0.805 nan 8.230 nan 0.000 0.559 78 H N -0.969 118.153 119.070 0.088 0.000 2.748 78 H HA -0.141 4.418 4.556 0.004 0.000 0.322 78 H C -0.430 174.922 175.328 0.040 0.000 1.208 78 H CA 0.394 56.472 56.048 0.050 0.000 1.151 78 H CB -1.701 28.086 29.762 0.042 0.000 1.505 78 H HN 0.461 nan 8.280 nan 0.000 0.429 79 L N -0.518 120.745 121.223 0.068 0.000 2.376 79 L HA 0.498 4.840 4.340 0.004 0.000 0.258 79 L C 0.274 177.147 176.870 0.006 0.000 1.013 79 L CA -0.972 53.896 54.840 0.047 0.000 0.822 79 L CB 2.189 44.276 42.059 0.046 0.000 1.388 79 L HN 0.199 nan 8.230 nan 0.000 0.413 80 S N -0.587 115.105 115.700 -0.013 0.000 2.565 80 S HA 0.114 4.586 4.470 0.004 0.000 0.274 80 S C 1.013 175.544 174.600 -0.114 0.000 1.309 80 S CA -0.700 57.467 58.200 -0.055 0.000 1.043 80 S CB 1.026 64.202 63.200 -0.040 0.000 0.939 80 S HN 0.707 nan 8.310 nan 0.000 0.504 81 c N 3.386 121.841 118.600 -0.241 0.000 2.419 81 c HA -0.027 4.546 4.570 0.004 0.000 0.283 81 c C 3.017 176.881 174.090 -0.377 0.000 1.373 81 c CA 1.030 57.063 56.329 -0.494 0.000 1.781 81 c CB -1.801 39.996 42.510 -1.189 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 1.007 116.581 115.700 -0.210 0.000 2.400 82 S HA -0.151 4.321 4.470 0.004 0.000 0.232 82 S C 1.998 176.583 174.600 -0.026 0.000 1.025 82 S CA 1.495 59.649 58.200 -0.077 0.000 0.993 82 S CB -0.239 62.940 63.200 -0.036 0.000 0.808 82 S HN 0.655 nan 8.310 nan 0.000 0.478 83 A N 0.792 123.594 122.820 -0.029 0.000 2.070 83 A HA 0.157 4.479 4.320 0.004 0.000 0.220 83 A C 1.801 179.403 177.584 0.031 0.000 1.159 83 A CA 0.929 52.970 52.037 0.007 0.000 0.656 83 A CB -0.484 18.522 19.000 0.010 0.000 0.800 83 A HN 0.605 nan 8.150 nan 0.000 0.453 84 L N -0.814 120.430 121.223 0.034 0.000 2.629 84 L HA 0.209 4.551 4.340 0.004 0.000 0.230 84 L C 0.840 177.782 176.870 0.120 0.000 1.151 84 L CA 0.011 54.906 54.840 0.092 0.000 0.924 84 L CB -0.019 42.123 42.059 0.138 0.000 1.137 84 L HN 0.309 nan 8.230 nan 0.000 0.457 85 L N -1.027 120.254 121.223 0.097 0.000 2.906 85 L HA 0.232 4.574 4.340 0.004 0.000 0.255 85 L C 0.527 177.441 176.870 0.073 0.000 1.166 85 L CA -0.116 54.789 54.840 0.108 0.000 0.977 85 L CB 0.297 42.435 42.059 0.131 0.000 1.313 85 L HN 0.295 nan 8.230 nan 0.000 0.549 86 Q N 0.102 119.938 119.800 0.061 0.000 2.317 86 Q HA 0.053 4.395 4.340 0.004 0.000 0.229 86 Q C 0.130 176.164 176.000 0.056 0.000 0.984 86 Q CA -0.491 55.340 55.803 0.047 0.000 0.911 86 Q CB 1.326 30.087 28.738 0.039 0.000 1.217 86 Q HN 0.007 nan 8.270 nan 0.000 0.501 87 D N 0.212 120.633 120.400 0.035 0.000 2.149 87 D HA -0.100 4.542 4.640 0.004 0.000 0.201 87 D C 0.194 176.539 176.300 0.075 0.000 0.972 87 D CA 0.927 54.942 54.000 0.024 0.000 0.835 87 D CB 0.024 40.800 40.800 -0.040 0.000 0.966 87 D HN 0.344 nan 8.370 nan 0.000 0.476 88 N N 1.393 120.128 118.700 0.059 0.000 2.405 88 N HA 0.004 4.747 4.740 0.004 0.000 0.260 88 N C 0.914 176.473 175.510 0.081 0.000 1.152 88 N CA -0.084 53.010 53.050 0.073 0.000 0.948 88 N CB 0.574 39.084 38.487 0.038 0.000 1.111 88 N HN 0.159 nan 8.380 nan 0.000 0.485 89 I N 1.337 121.970 120.570 0.104 0.000 3.680 89 I HA 0.146 4.318 4.170 0.004 0.000 0.306 89 I C 1.538 177.665 176.117 0.015 0.000 1.260 89 I CA -0.191 61.135 61.300 0.043 0.000 1.201 89 I CB -0.077 37.898 38.000 -0.041 0.000 1.009 89 I HN 0.304 nan 8.210 nan 0.000 0.467 90 A N 2.025 124.854 122.820 0.015 0.000 1.892 90 A HA -0.231 4.091 4.320 0.004 0.000 0.218 90 A C 1.957 179.536 177.584 -0.007 0.000 1.188 90 A CA 2.315 54.348 52.037 -0.007 0.000 0.631 90 A CB -0.600 18.399 19.000 -0.003 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 D N -0.239 120.170 120.400 0.015 0.000 2.149 91 D HA 0.015 4.657 4.640 0.004 0.000 0.201 91 D C 2.231 178.556 176.300 0.042 0.000 0.972 91 D CA 1.344 55.358 54.000 0.024 0.000 0.835 91 D CB -0.413 40.406 40.800 0.033 0.000 0.966 91 D HN 0.438 nan 8.370 nan 0.000 0.476 92 A N 0.725 123.586 122.820 0.068 0.000 1.933 92 A HA -0.121 4.202 4.320 0.004 0.000 0.218 92 A C 2.522 180.202 177.584 0.159 0.000 1.175 92 A CA 1.026 53.150 52.037 0.145 0.000 0.628 92 A CB -0.663 18.421 19.000 0.141 0.000 0.814 92 A HN 0.134 nan 8.150 nan 0.000 0.444 93 V N -0.300 119.655 119.914 0.068 0.000 2.358 93 V HA -0.201 3.921 4.120 0.004 0.000 0.246 93 V C 3.046 179.004 176.094 -0.227 0.000 1.047 93 V CA 1.828 64.069 62.300 -0.098 0.000 1.035 93 V CB -1.047 30.688 31.823 -0.147 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.348 121.390 122.820 -0.137 0.000 1.933 94 A HA -0.283 4.039 4.320 0.004 0.000 0.218 94 A C 2.378 179.896 177.584 -0.109 0.000 1.175 94 A CA 2.066 54.021 52.037 -0.137 0.000 0.628 94 A CB -1.079 17.885 19.000 -0.061 0.000 0.814 94 A HN 0.609 nan 8.150 nan 0.000 0.444 95 c N -0.981 117.587 118.600 -0.053 0.000 2.450 95 c HA 0.264 4.836 4.570 0.004 0.000 0.279 95 c C 3.122 177.136 174.090 -0.126 0.000 1.335 95 c CA 0.871 57.184 56.329 -0.025 0.000 1.749 95 c CB -1.229 41.318 42.510 0.062 0.000 1.963 95 c HN 0.663 nan 8.230 nan 0.000 0.501 96 A N 0.398 123.124 122.820 -0.155 0.000 1.930 96 A HA -0.133 4.189 4.320 0.004 0.000 0.217 96 A C 2.211 179.688 177.584 -0.179 0.000 1.175 96 A CA 1.564 53.486 52.037 -0.192 0.000 0.627 96 A CB -0.529 18.102 19.000 -0.616 0.000 0.815 96 A HN 0.740 nan 8.150 nan 0.000 0.443 97 K N -0.770 119.434 120.400 -0.327 0.000 2.057 97 K HA -0.187 4.135 4.320 0.004 0.000 0.207 97 K C 2.314 178.905 176.600 -0.014 0.000 1.049 97 K CA 1.564 57.654 56.287 -0.329 0.000 0.931 97 K CB -0.145 31.931 32.500 -0.707 0.000 0.714 97 K HN 0.355 nan 8.250 nan 0.000 0.440 98 R N 1.415 121.871 120.500 -0.073 0.000 2.081 98 R HA -0.102 4.240 4.340 0.004 0.000 0.235 98 R C 1.903 178.114 176.300 -0.148 0.000 1.131 98 R CA 1.389 57.484 56.100 -0.008 0.000 0.960 98 R CB -0.770 29.558 30.300 0.048 0.000 0.856 98 R HN -0.037 nan 8.270 nan 0.000 0.436 99 V N 0.802 120.405 119.914 -0.518 0.000 2.332 99 V HA -0.237 3.885 4.120 0.004 0.000 0.248 99 V C 2.272 178.128 176.094 -0.396 0.000 1.055 99 V CA 1.879 63.581 62.300 -0.997 0.000 1.038 99 V CB -0.687 30.359 31.823 -1.296 0.000 0.651 99 V HN 0.469 nan 8.190 nan 0.000 0.450 100 V N -1.704 118.146 119.914 -0.107 0.000 3.380 100 V HA 0.025 4.147 4.120 0.004 0.000 0.268 100 V C 2.173 178.288 176.094 0.036 0.000 1.168 100 V CA 1.322 63.629 62.300 0.011 0.000 1.156 100 V CB -0.961 30.974 31.823 0.187 0.000 0.785 100 V HN 0.385 nan 8.190 nan 0.000 0.487 101 R N 0.230 120.772 120.500 0.070 0.000 2.276 101 R HA 0.050 4.392 4.340 0.004 0.000 0.203 101 R C 0.272 176.594 176.300 0.037 0.000 1.017 101 R CA 0.399 56.541 56.100 0.070 0.000 1.010 101 R CB -0.042 30.329 30.300 0.118 0.000 0.900 101 R HN 0.556 nan 8.270 nan 0.000 0.469 102 D N -0.218 120.199 120.400 0.028 0.000 2.344 102 D HA 0.036 4.679 4.640 0.004 0.000 0.244 102 D C -1.304 174.986 176.300 -0.016 0.000 1.134 102 D CA -1.872 52.147 54.000 0.031 0.000 0.930 102 D CB 0.927 41.769 40.800 0.070 0.000 1.175 102 D HN -0.079 nan 8.370 nan 0.000 0.437 103 P HA -0.214 nan 4.420 nan 0.000 0.217 103 P C 0.821 178.091 177.300 -0.050 0.000 1.148 103 P CA 1.427 64.507 63.100 -0.033 0.000 0.834 103 P CB 0.365 32.050 31.700 -0.025 0.000 0.783 104 Q N -0.747 119.017 119.800 -0.061 0.000 2.230 104 Q HA 0.060 4.402 4.340 0.004 0.000 0.202 104 Q C 1.559 177.491 176.000 -0.114 0.000 0.963 104 Q CA 0.821 56.579 55.803 -0.075 0.000 0.866 104 Q CB -0.431 28.256 28.738 -0.084 0.000 0.931 104 Q HN 0.298 nan 8.270 nan 0.000 0.452 105 G N 1.313 110.038 108.800 -0.126 0.000 2.550 105 G HA2 -0.383 3.579 3.960 0.004 0.000 0.277 105 G HA3 -0.383 3.579 3.960 0.004 0.000 0.277 105 G C 0.531 175.298 174.900 -0.222 0.000 1.190 105 G CA 0.195 45.197 45.100 -0.164 0.000 0.971 105 G HN 0.346 nan 8.290 nan 0.000 0.559 106 I N 1.552 121.887 120.570 -0.391 0.000 2.493 106 I HA 0.033 4.206 4.170 0.004 0.000 0.254 106 I C 2.677 178.579 176.117 -0.358 0.000 1.160 106 I CA 1.885 62.857 61.300 -0.546 0.000 1.445 106 I CB -0.215 37.015 38.000 -1.284 0.000 1.086 106 I HN 0.490 nan 8.210 nan 0.000 0.433 107 R N 0.342 120.670 120.500 -0.287 0.000 2.293 107 R HA -0.076 4.266 4.340 0.004 0.000 0.219 107 R C 2.245 178.589 176.300 0.074 0.000 1.091 107 R CA 0.843 56.972 56.100 0.048 0.000 1.004 107 R CB -0.477 29.866 30.300 0.071 0.000 0.865 107 R HN 0.473 nan 8.270 nan 0.000 0.469 108 A N 0.587 123.370 122.820 -0.061 0.000 2.024 108 A HA -0.144 4.178 4.320 0.004 0.000 0.220 108 A C 0.361 177.876 177.584 -0.115 0.000 1.164 108 A CA 0.757 52.677 52.037 -0.195 0.000 0.643 108 A CB -0.209 18.485 19.000 -0.511 0.000 0.806 108 A HN 0.296 nan 8.150 nan 0.000 0.451 109 W N -0.152 121.173 121.300 0.041 0.000 2.335 109 W HA 0.390 5.052 4.660 0.004 0.000 0.307 109 W C 0.662 177.272 176.519 0.152 0.000 1.117 109 W CA -0.795 56.615 57.345 0.108 0.000 1.228 109 W CB 1.197 30.733 29.460 0.126 0.000 1.240 109 W HN -0.030 nan 8.180 nan 0.000 0.468 110 V N 3.647 123.745 119.914 0.307 0.000 2.407 110 V HA -0.308 3.814 4.120 0.004 0.000 0.248 110 V C 2.301 178.500 176.094 0.176 0.000 1.055 110 V CA 2.432 64.853 62.300 0.203 0.000 1.049 110 V CB -1.039 30.860 31.823 0.127 0.000 0.662 110 V HN 0.737 nan 8.190 nan 0.000 0.455 111 A N -0.830 122.116 122.820 0.210 0.000 1.978 111 A HA -0.283 4.039 4.320 0.004 0.000 0.220 111 A C 1.922 179.546 177.584 0.065 0.000 1.170 111 A CA 1.880 53.985 52.037 0.114 0.000 0.636 111 A CB -0.840 18.265 19.000 0.175 0.000 0.810 111 A HN 0.759 nan 8.150 nan 0.000 0.448 112 W N 0.648 121.972 121.300 0.040 0.000 2.355 112 W HA -0.172 4.491 4.660 0.004 0.000 0.309 112 W C 2.250 178.740 176.519 -0.049 0.000 1.206 112 W CA 1.941 59.274 57.345 -0.020 0.000 1.284 112 W CB -0.181 29.282 29.460 0.005 0.000 1.145 112 W HN 0.251 nan 8.180 nan 0.000 0.502 113 R N 0.268 120.772 120.500 0.008 0.000 2.083 113 R HA -0.191 4.152 4.340 0.004 0.000 0.237 113 R C 2.010 178.134 176.300 -0.293 0.000 1.137 113 R CA 2.051 58.042 56.100 -0.182 0.000 0.951 113 R CB -0.757 29.569 30.300 0.044 0.000 0.851 113 R HN 0.182 nan 8.270 nan 0.000 0.434 114 N N 0.251 118.822 118.700 -0.215 0.000 2.106 114 N HA -0.115 4.627 4.740 0.004 0.000 0.188 114 N C 1.168 176.456 175.510 -0.370 0.000 1.029 114 N CA 1.323 54.225 53.050 -0.246 0.000 0.848 114 N CB -0.002 38.366 38.487 -0.197 0.000 1.007 114 N HN 0.315 nan 8.380 nan 0.000 0.423 115 R N -1.116 119.092 120.500 -0.487 0.000 2.476 115 R HA 0.385 4.727 4.340 0.004 0.000 0.276 115 R C 0.593 176.592 176.300 -0.502 0.000 0.941 115 R CA 0.070 55.792 56.100 -0.631 0.000 1.088 115 R CB -0.175 29.379 30.300 -1.244 0.000 1.216 115 R HN 0.186 nan 8.270 nan 0.000 0.533 116 c N 0.013 118.262 118.600 -0.585 0.000 2.854 116 c HA 0.157 4.730 4.570 0.004 0.000 0.524 116 c C 1.088 174.733 174.090 -0.742 0.000 1.332 116 c CA -0.196 55.788 56.329 -0.576 0.000 2.553 116 c CB 0.159 42.260 42.510 -0.681 0.000 3.360 116 c HN 0.469 nan 8.230 nan 0.000 0.541 117 Q N 2.128 121.176 119.800 -1.254 0.000 2.286 117 Q HA 0.010 4.353 4.340 0.004 0.000 0.290 117 Q C -0.064 175.669 176.000 -0.445 0.000 1.049 117 Q CA 0.988 56.150 55.803 -1.069 0.000 0.923 117 Q CB -0.133 27.916 28.738 -1.149 0.000 1.183 117 Q HN 0.655 nan 8.270 nan 0.000 0.383 118 N N 1.723 120.279 118.700 -0.241 0.000 2.741 118 N HA -0.235 4.507 4.740 0.004 0.000 0.250 118 N C -1.097 174.351 175.510 -0.103 0.000 1.115 118 N CA 0.805 53.782 53.050 -0.122 0.000 0.724 118 N CB -0.413 38.009 38.487 -0.108 0.000 1.090 118 N HN 0.567 nan 8.380 nan 0.000 0.558 119 R N -0.033 120.404 120.500 -0.105 0.000 2.902 119 R HA 0.319 4.662 4.340 0.004 0.000 0.258 119 R C -0.780 175.525 176.300 0.009 0.000 1.071 119 R CA -0.894 55.175 56.100 -0.053 0.000 1.024 119 R CB 0.802 31.064 30.300 -0.064 0.000 1.184 119 R HN -0.032 nan 8.270 nan 0.000 0.492 120 D N 1.871 122.290 120.400 0.031 0.000 2.374 120 D HA 0.058 4.701 4.640 0.004 0.000 0.240 120 D C 0.665 177.033 176.300 0.114 0.000 1.229 120 D CA -0.169 53.864 54.000 0.054 0.000 0.895 120 D CB 1.112 41.930 40.800 0.030 0.000 1.046 120 D HN 0.378 nan 8.370 nan 0.000 0.498 121 V N 1.920 121.937 119.914 0.172 0.000 3.514 121 V HA 0.231 4.353 4.120 0.004 0.000 0.301 121 V C 1.872 178.157 176.094 0.319 0.000 1.346 121 V CA -0.087 62.428 62.300 0.358 0.000 1.156 121 V CB -0.428 31.596 31.823 0.336 0.000 1.029 121 V HN 0.264 nan 8.190 nan 0.000 0.428 122 R N 1.802 122.394 120.500 0.153 0.000 2.105 122 R HA -0.208 4.134 4.340 0.004 0.000 0.239 122 R C 2.445 178.785 176.300 0.067 0.000 1.135 122 R CA 2.185 58.349 56.100 0.107 0.000 0.967 122 R CB -0.457 29.879 30.300 0.060 0.000 0.861 122 R HN 0.878 nan 8.270 nan 0.000 0.442 123 Q N -0.253 119.531 119.800 -0.028 0.000 2.217 123 Q HA -0.250 4.092 4.340 0.004 0.000 0.209 123 Q C 1.199 177.092 176.000 -0.178 0.000 0.988 123 Q CA 1.876 57.588 55.803 -0.153 0.000 0.878 123 Q CB -0.572 27.994 28.738 -0.287 0.000 0.909 123 Q HN 0.440 nan 8.270 nan 0.000 0.424 124 Y N 1.009 121.362 120.300 0.087 0.000 2.352 124 Y HA -0.088 4.464 4.550 0.003 0.000 0.292 124 Y C 2.273 178.212 175.900 0.065 0.000 1.136 124 Y CA 1.244 59.403 58.100 0.099 0.000 1.227 124 Y CB 0.192 38.734 38.460 0.137 0.000 0.991 124 Y HN 0.263 nan 8.280 nan 0.000 0.545 125 V N -3.778 116.242 119.914 0.175 0.000 3.528 125 V HA 0.198 4.320 4.120 0.004 0.000 0.294 125 V C 0.392 176.522 176.094 0.061 0.000 1.404 125 V CA -0.367 61.998 62.300 0.109 0.000 1.065 125 V CB -0.170 31.722 31.823 0.115 0.000 0.904 125 V HN -0.042 nan 8.190 nan 0.000 0.435 126 Q N 1.900 121.726 119.800 0.043 0.000 2.300 126 Q HA 0.344 4.686 4.340 0.004 0.000 0.280 126 Q C 1.501 177.510 176.000 0.016 0.000 1.033 126 Q CA 1.453 57.270 55.803 0.023 0.000 0.903 126 Q CB 0.540 29.281 28.738 0.006 0.000 1.195 126 Q HN 0.969 nan 8.270 nan 0.000 0.386 127 G N 1.781 110.590 108.800 0.015 0.000 2.189 127 G HA2 -0.342 3.621 3.960 0.004 0.000 0.267 127 G HA3 -0.342 3.621 3.960 0.004 0.000 0.267 127 G C 0.791 175.697 174.900 0.011 0.000 0.975 127 G CA 0.343 45.450 45.100 0.011 0.000 0.644 127 G HN 0.670 nan 8.290 nan 0.000 0.537 128 c N 0.792 119.402 118.600 0.015 0.000 2.576 128 c HA 0.522 5.095 4.570 0.004 0.000 0.267 128 c C 2.291 176.389 174.090 0.012 0.000 1.364 128 c CA 0.478 56.814 56.329 0.012 0.000 1.723 128 c CB -1.064 41.453 42.510 0.012 0.000 1.778 128 c HN 2.075 nan 8.230 nan 0.000 0.572 129 G N 1.254 110.063 108.800 0.015 0.000 2.198 129 G HA2 -0.137 3.825 3.960 0.004 0.000 0.257 129 G HA3 -0.137 3.825 3.960 0.004 0.000 0.257 129 G C -0.026 174.884 174.900 0.017 0.000 1.042 129 G CA 0.614 45.723 45.100 0.014 0.000 0.791 129 G HN 0.998 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556