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 1xiq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEKSFIMIKP DGVQRGLVGT IIKRFEKKGY KLIAIKMLNP TEEILKEHYK DATA SEQUENCE ELSDQPFFKN LVAYISKGPV VAMVWEGVDM VKQGRKLIGE TNPLTSNTGT DATA SEQUENCE IRGDFCLEVS KNVIHGSDSV ASANKEINIW FKAEELTQWK HHMKEWICS 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 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 E N 2.108 122.346 120.200 0.065 0.000 2.417 2 E HA 0.128 5.108 4.350 1.049 0.000 0.261 2 E C -1.342 175.306 176.600 0.080 0.000 1.000 2 E CA 0.591 57.034 56.400 0.071 0.000 0.919 2 E CB 0.736 30.484 29.700 0.080 0.000 0.955 2 E HN 0.268 nan 8.360 nan 0.000 0.455 3 K N 1.954 122.395 120.400 0.068 0.000 2.203 3 K HA 0.403 5.353 4.320 1.049 0.000 0.251 3 K C -0.862 175.790 176.600 0.086 0.000 0.944 3 K CA -0.612 55.718 56.287 0.073 0.000 0.829 3 K CB 2.129 34.661 32.500 0.053 0.000 1.125 3 K HN 0.248 nan 8.250 nan 0.000 0.430 4 S N 1.529 117.290 115.700 0.101 0.000 2.570 4 S HA 0.540 5.639 4.470 1.049 0.000 0.286 4 S C -1.747 172.968 174.600 0.193 0.000 1.099 4 S CA -0.768 57.508 58.200 0.126 0.000 0.913 4 S CB 0.546 63.783 63.200 0.061 0.000 1.085 4 S HN 0.459 nan 8.310 nan 0.000 0.480 5 F N 4.340 124.336 119.950 0.076 0.000 2.391 5 F HA 0.706 5.891 4.527 1.098 0.000 0.359 5 F C -1.082 174.754 175.800 0.060 0.000 1.122 5 F CA -0.742 57.312 58.000 0.090 0.000 1.120 5 F CB 0.379 39.471 39.000 0.152 0.000 1.142 5 F HN 0.418 nan 8.300 nan 0.000 0.483 6 I N 7.518 127.737 120.570 -0.584 0.000 2.406 6 I HA 0.409 5.209 4.170 1.049 0.000 0.290 6 I C -0.617 175.016 176.117 -0.806 0.000 0.999 6 I CA -0.328 60.630 61.300 -0.570 0.000 1.124 6 I CB 1.804 39.537 38.000 -0.445 0.000 1.289 6 I HN 0.646 nan 8.210 nan 0.000 0.441 7 M N 7.490 126.693 119.600 -0.661 0.000 2.151 7 M HA 0.548 5.657 4.480 1.049 0.000 0.290 7 M C -1.424 174.724 176.300 -0.254 0.000 0.965 7 M CA -0.674 54.277 55.300 -0.582 0.000 0.930 7 M CB 1.336 33.480 32.600 -0.760 0.000 1.560 7 M HN 0.403 nan 8.290 nan 0.000 0.438 8 I N 5.358 125.816 120.570 -0.187 0.000 2.494 8 I HA 0.074 4.873 4.170 1.049 0.000 0.289 8 I C 0.262 176.334 176.117 -0.075 0.000 1.106 8 I CA 0.100 61.346 61.300 -0.090 0.000 1.369 8 I CB 0.341 38.303 38.000 -0.064 0.000 1.410 8 I HN 0.609 nan 8.210 nan 0.000 0.523 9 K N 8.062 128.450 120.400 -0.020 0.000 2.187 9 K HA 0.103 5.052 4.320 1.049 0.000 0.247 9 K C -1.433 175.155 176.600 -0.020 0.000 1.019 9 K CA -0.736 55.546 56.287 -0.007 0.000 0.893 9 K CB 0.103 32.657 32.500 0.091 0.000 1.025 9 K HN 0.209 nan 8.250 nan 0.000 0.500 10 P HA -0.229 nan 4.420 nan 0.000 0.216 10 P C 0.420 177.736 177.300 0.027 0.000 1.153 10 P CA 1.472 64.537 63.100 -0.059 0.000 0.858 10 P CB 0.028 31.625 31.700 -0.171 0.000 0.789 11 D N -0.940 119.524 120.400 0.106 0.000 2.219 11 D HA -0.103 5.167 4.640 1.049 0.000 0.205 11 D C 2.120 178.451 176.300 0.051 0.000 0.970 11 D CA 1.517 55.583 54.000 0.110 0.000 0.851 11 D CB -1.310 39.587 40.800 0.163 0.000 0.943 11 D HN 0.148 nan 8.370 nan 0.000 0.488 12 G N 1.146 109.967 108.800 0.036 0.000 2.418 12 G HA2 -0.201 4.389 3.960 1.049 0.000 0.217 12 G HA3 -0.201 4.389 3.960 1.049 0.000 0.217 12 G C 1.908 176.791 174.900 -0.027 0.000 1.158 12 G CA 1.234 46.332 45.100 -0.004 0.000 0.771 12 G HN 0.313 nan 8.290 nan 0.000 0.545 13 V N 0.352 120.255 119.914 -0.019 0.000 2.453 13 V HA -0.135 4.614 4.120 1.049 0.000 0.247 13 V C 2.917 178.999 176.094 -0.019 0.000 1.048 13 V CA 1.567 63.852 62.300 -0.024 0.000 1.049 13 V CB -0.302 31.506 31.823 -0.024 0.000 0.672 13 V HN 0.271 nan 8.190 nan 0.000 0.457 14 Q N 0.226 120.023 119.800 -0.005 0.000 2.119 14 Q HA -0.126 4.844 4.340 1.049 0.000 0.201 14 Q C 2.274 178.269 176.000 -0.008 0.000 0.972 14 Q CA 1.357 57.162 55.803 0.002 0.000 0.847 14 Q CB -0.247 28.506 28.738 0.025 0.000 0.903 14 Q HN 0.526 nan 8.270 nan 0.000 0.433 15 R N -0.626 119.863 120.500 -0.019 0.000 2.310 15 R HA 0.118 5.087 4.340 1.049 0.000 0.202 15 R C 0.512 176.770 176.300 -0.069 0.000 0.933 15 R CA 0.524 56.602 56.100 -0.038 0.000 1.054 15 R CB 0.217 30.491 30.300 -0.044 0.000 0.985 15 R HN 0.337 nan 8.270 nan 0.000 0.489 16 G N 1.118 109.881 108.800 -0.062 0.000 2.333 16 G HA2 -0.237 4.352 3.960 1.049 0.000 0.296 16 G HA3 -0.237 4.352 3.960 1.049 0.000 0.296 16 G C 0.211 175.043 174.900 -0.114 0.000 1.059 16 G CA -0.037 45.022 45.100 -0.068 0.000 1.050 16 G HN 0.335 nan 8.290 nan 0.000 0.508 17 L N -0.536 120.606 121.223 -0.135 0.000 2.808 17 L HA 0.143 5.112 4.340 1.049 0.000 0.246 17 L C 2.413 179.221 176.870 -0.105 0.000 1.153 17 L CA -0.238 54.480 54.840 -0.203 0.000 0.956 17 L CB 0.277 42.148 42.059 -0.314 0.000 1.270 17 L HN 0.247 nan 8.230 nan 0.000 0.528 18 V N 0.819 120.698 119.914 -0.058 0.000 2.233 18 V HA -0.225 4.524 4.120 1.049 0.000 0.247 18 V C 2.661 178.762 176.094 0.012 0.000 1.050 18 V CA 2.426 64.715 62.300 -0.019 0.000 1.010 18 V CB -1.168 30.646 31.823 -0.015 0.000 0.637 18 V HN 0.571 nan 8.190 nan 0.000 0.444 19 G N -0.322 108.482 108.800 0.007 0.000 2.553 19 G HA2 -0.317 4.272 3.960 1.049 0.000 0.218 19 G HA3 -0.317 4.272 3.960 1.049 0.000 0.218 19 G C 1.684 176.613 174.900 0.048 0.000 1.195 19 G CA 1.866 46.985 45.100 0.031 0.000 0.779 19 G HN 0.462 nan 8.290 nan 0.000 0.577 20 T N 1.227 115.789 114.554 0.014 0.000 2.653 20 T HA -0.158 4.822 4.350 1.049 0.000 0.268 20 T C 2.381 177.137 174.700 0.093 0.000 1.035 20 T CA 1.385 63.508 62.100 0.037 0.000 1.154 20 T CB -0.226 68.614 68.868 -0.047 0.000 0.862 20 T HN 0.246 nan 8.240 nan 0.000 0.441 21 I N 0.305 120.922 120.570 0.078 0.000 2.142 21 I HA -0.151 4.649 4.170 1.049 0.000 0.240 21 I C 2.247 178.494 176.117 0.216 0.000 1.078 21 I CA 1.333 62.725 61.300 0.153 0.000 1.343 21 I CB -0.332 37.729 38.000 0.102 0.000 1.046 21 I HN 0.228 nan 8.210 nan 0.000 0.405 22 I N 0.114 120.797 120.570 0.188 0.000 2.127 22 I HA -0.340 4.460 4.170 1.049 0.000 0.241 22 I C 2.596 178.872 176.117 0.265 0.000 1.075 22 I CA 1.295 62.769 61.300 0.290 0.000 1.334 22 I CB -0.566 37.613 38.000 0.299 0.000 1.040 22 I HN 0.168 nan 8.210 nan 0.000 0.405 23 K N 0.912 121.425 120.400 0.189 0.000 2.089 23 K HA -0.225 4.724 4.320 1.049 0.000 0.210 23 K C 2.240 178.915 176.600 0.126 0.000 1.048 23 K CA 1.710 58.089 56.287 0.152 0.000 0.926 23 K CB -0.270 32.296 32.500 0.111 0.000 0.714 23 K HN 0.349 nan 8.250 nan 0.000 0.448 24 R N -0.878 119.688 120.500 0.110 0.000 2.096 24 R HA -0.110 4.859 4.340 1.049 0.000 0.235 24 R C 2.416 178.661 176.300 -0.091 0.000 1.127 24 R CA 1.356 57.463 56.100 0.011 0.000 0.968 24 R CB -0.313 29.982 30.300 -0.008 0.000 0.861 24 R HN 0.169 nan 8.270 nan 0.000 0.440 25 F N 1.204 121.026 119.950 -0.213 0.000 2.206 25 F HA -0.064 4.329 4.527 -0.223 0.000 0.298 25 F C 2.379 178.099 175.800 -0.133 0.000 1.090 25 F CA 1.112 58.854 58.000 -0.430 0.000 1.323 25 F CB -0.137 38.022 39.000 -1.402 0.000 1.028 25 F HN 0.013 nan 8.300 nan 0.000 0.492 26 E N 0.183 120.519 120.200 0.226 0.000 2.051 26 E HA -0.199 4.781 4.350 1.049 0.000 0.192 26 E C 2.076 178.811 176.600 0.226 0.000 0.991 26 E CA 1.014 57.622 56.400 0.347 0.000 0.799 26 E CB -0.174 29.724 29.700 0.330 0.000 0.748 26 E HN 0.241 nan 8.360 nan 0.000 0.449 27 K N 0.994 121.474 120.400 0.132 0.000 2.209 27 K HA -0.131 4.819 4.320 1.049 0.000 0.204 27 K C 1.944 178.565 176.600 0.034 0.000 1.048 27 K CA 0.745 57.079 56.287 0.078 0.000 0.940 27 K CB -0.135 32.392 32.500 0.045 0.000 0.729 27 K HN -0.090 nan 8.250 nan 0.000 0.451 28 K N 0.196 120.601 120.400 0.009 0.000 2.362 28 K HA -0.079 4.871 4.320 1.049 0.000 0.200 28 K C 0.760 177.279 176.600 -0.136 0.000 1.046 28 K CA 1.009 57.256 56.287 -0.067 0.000 0.952 28 K CB -0.151 32.321 32.500 -0.046 0.000 0.753 28 K HN 0.339 nan 8.250 nan 0.000 0.466 29 G N -1.236 107.563 108.800 -0.002 0.000 2.130 29 G HA2 -0.258 4.331 3.960 1.049 0.000 0.216 29 G HA3 -0.258 4.331 3.960 1.049 0.000 0.216 29 G C -0.438 174.482 174.900 0.034 0.000 0.999 29 G CA 0.026 45.127 45.100 0.001 0.000 0.686 29 G HN 0.184 nan 8.290 nan 0.000 0.515 30 Y N -0.052 120.410 120.300 0.269 0.000 2.374 30 Y HA 0.634 5.835 4.550 1.086 0.000 0.322 30 Y C 0.892 177.144 175.900 0.587 0.000 1.275 30 Y CA -0.806 57.520 58.100 0.376 0.000 1.307 30 Y CB 1.060 39.729 38.460 0.349 0.000 1.282 30 Y HN 0.029 nan 8.280 nan 0.000 0.509 31 K N 2.564 123.426 120.400 0.770 0.000 2.389 31 K HA 0.312 5.261 4.320 1.049 0.000 0.261 31 K C -1.485 175.323 176.600 0.347 0.000 1.014 31 K CA -0.873 55.718 56.287 0.507 0.000 0.920 31 K CB 0.569 33.190 32.500 0.202 0.000 1.149 31 K HN 0.506 nan 8.250 nan 0.000 0.444 32 L N 7.029 128.308 121.223 0.094 0.000 2.433 32 L HA 0.142 5.111 4.340 1.049 0.000 0.275 32 L C 0.517 177.348 176.870 -0.065 0.000 1.128 32 L CA 0.701 55.185 54.840 -0.593 0.000 0.875 32 L CB 0.338 41.880 42.059 -0.863 0.000 1.171 32 L HN 0.740 nan 8.230 nan 0.000 0.463 33 I N 2.040 122.497 120.570 -0.189 0.000 4.323 33 I HA 0.642 5.441 4.170 1.049 0.000 0.328 33 I C 0.435 176.444 176.117 -0.180 0.000 1.310 33 I CA 0.028 61.319 61.300 -0.015 0.000 1.186 33 I CB 0.331 38.320 38.000 -0.018 0.000 1.130 33 I HN 0.574 nan 8.210 nan 0.000 0.411 34 A N 1.622 124.220 122.820 -0.369 0.000 2.517 34 A HA 0.828 5.778 4.320 1.049 0.000 0.297 34 A C -1.438 175.985 177.584 -0.268 0.000 1.050 34 A CA -0.379 51.403 52.037 -0.424 0.000 0.694 34 A CB 1.867 20.255 19.000 -1.021 0.000 1.277 34 A HN 0.329 nan 8.150 nan 0.000 0.400 35 I N 1.355 121.946 120.570 0.035 0.000 2.692 35 I HA 0.729 5.528 4.170 1.049 0.000 0.293 35 I C -1.176 175.064 176.117 0.205 0.000 1.200 35 I CA -0.250 61.122 61.300 0.119 0.000 1.036 35 I CB 1.852 39.816 38.000 -0.061 0.000 1.258 35 I HN 0.797 nan 8.210 nan 0.000 0.421 36 K N 7.691 128.192 120.400 0.168 0.000 2.557 36 K HA 0.480 5.430 4.320 1.049 0.000 0.261 36 K C -2.140 174.466 176.600 0.009 0.000 0.932 36 K CA -0.808 55.514 56.287 0.059 0.000 0.829 36 K CB 2.069 34.552 32.500 -0.028 0.000 1.358 36 K HN 0.730 nan 8.250 nan 0.000 0.430 37 M N 6.696 126.294 119.600 -0.004 0.000 2.268 37 M HA 0.513 5.623 4.480 1.049 0.000 0.344 37 M C -1.537 174.757 176.300 -0.010 0.000 1.106 37 M CA -0.867 54.427 55.300 -0.010 0.000 1.010 37 M CB 0.934 33.526 32.600 -0.013 0.000 1.649 37 M HN 0.719 nan 8.290 nan 0.000 0.443 38 L N 2.154 123.378 121.223 0.002 0.000 2.518 38 L HA 0.645 5.615 4.340 1.049 0.000 0.257 38 L C -1.761 175.119 176.870 0.016 0.000 0.980 38 L CA -1.081 53.764 54.840 0.009 0.000 0.837 38 L CB 2.217 44.291 42.059 0.024 0.000 1.410 38 L HN 0.537 nan 8.230 nan 0.000 0.410 39 N N 2.242 120.940 118.700 -0.002 0.000 2.500 39 N HA 0.482 5.851 4.740 1.049 0.000 0.236 39 N C -2.546 172.957 175.510 -0.012 0.000 1.022 39 N CA -1.115 51.929 53.050 -0.010 0.000 0.935 39 N CB 0.851 39.324 38.487 -0.024 0.000 1.147 39 N HN 0.485 nan 8.380 nan 0.000 0.512 40 P HA 0.058 nan 4.420 nan 0.000 0.271 40 P C -0.118 177.129 177.300 -0.089 0.000 1.220 40 P CA -0.327 62.758 63.100 -0.025 0.000 0.768 40 P CB 0.339 32.101 31.700 0.102 0.000 0.848 41 T N -0.912 113.556 114.554 -0.143 0.000 2.900 41 T HA 0.052 5.031 4.350 1.049 0.000 0.307 41 T C 1.112 175.736 174.700 -0.127 0.000 1.065 41 T CA -0.476 61.550 62.100 -0.123 0.000 1.105 41 T CB 0.686 69.475 68.868 -0.130 0.000 0.979 41 T HN 0.433 nan 8.240 nan 0.000 0.544 42 E N 0.498 120.644 120.200 -0.089 0.000 2.333 42 E HA -0.150 4.829 4.350 1.049 0.000 0.198 42 E C 1.529 178.084 176.600 -0.074 0.000 1.007 42 E CA 0.964 57.319 56.400 -0.074 0.000 0.845 42 E CB 0.113 29.779 29.700 -0.056 0.000 0.766 42 E HN 0.809 nan 8.360 nan 0.000 0.507 43 E N -0.019 120.124 120.200 -0.096 0.000 2.140 43 E HA -0.045 4.934 4.350 1.049 0.000 0.191 43 E C 1.892 178.400 176.600 -0.154 0.000 0.973 43 E CA 0.448 56.791 56.400 -0.095 0.000 0.829 43 E CB 0.045 29.692 29.700 -0.088 0.000 0.781 43 E HN 0.220 nan 8.360 nan 0.000 0.466 44 I N 0.779 121.199 120.570 -0.249 0.000 2.226 44 I HA -0.257 4.542 4.170 1.049 0.000 0.245 44 I C 1.965 177.821 176.117 -0.435 0.000 1.100 44 I CA 1.125 62.161 61.300 -0.439 0.000 1.374 44 I CB -0.047 37.565 38.000 -0.646 0.000 1.057 44 I HN 0.116 nan 8.210 nan 0.000 0.413 45 L N -0.033 121.027 121.223 -0.271 0.000 2.179 45 L HA -0.149 4.821 4.340 1.049 0.000 0.208 45 L C 2.473 179.380 176.870 0.062 0.000 1.096 45 L CA 0.924 55.723 54.840 -0.069 0.000 0.779 45 L CB -0.480 41.587 42.059 0.014 0.000 0.922 45 L HN 0.113 nan 8.230 nan 0.000 0.443 46 K N 0.162 120.576 120.400 0.024 0.000 2.113 46 K HA -0.243 4.706 4.320 1.049 0.000 0.208 46 K C 1.937 178.620 176.600 0.139 0.000 1.047 46 K CA 1.665 58.022 56.287 0.116 0.000 0.928 46 K CB 0.064 32.604 32.500 0.066 0.000 0.716 46 K HN 0.333 nan 8.250 nan 0.000 0.446 47 E N -1.290 118.931 120.200 0.036 0.000 2.190 47 E HA -0.127 4.852 4.350 1.049 0.000 0.191 47 E C 1.780 178.396 176.600 0.027 0.000 0.978 47 E CA 0.366 56.775 56.400 0.015 0.000 0.839 47 E CB 0.088 29.754 29.700 -0.056 0.000 0.787 47 E HN 0.324 nan 8.360 nan 0.000 0.473 48 H N -1.002 118.010 119.070 -0.096 0.000 2.387 48 H HA -0.144 5.036 4.556 1.040 0.000 0.299 48 H C 0.327 175.576 175.328 -0.131 0.000 1.090 48 H CA 1.515 57.490 56.048 -0.121 0.000 1.332 48 H CB 0.134 29.842 29.762 -0.091 0.000 1.386 48 H HN 0.114 nan 8.280 nan 0.000 0.516 49 Y N 0.594 120.997 120.300 0.173 0.000 2.801 49 Y HA 0.239 5.414 4.550 1.043 0.000 0.318 49 Y C 1.608 177.655 175.900 0.246 0.000 1.073 49 Y CA -0.590 57.622 58.100 0.187 0.000 1.360 49 Y CB 0.178 38.810 38.460 0.288 0.000 1.220 49 Y HN 0.139 nan 8.280 nan 0.000 0.536 50 K N 0.973 121.511 120.400 0.230 0.000 2.031 50 K HA -0.163 4.786 4.320 1.049 0.000 0.205 50 K C 2.081 178.728 176.600 0.079 0.000 1.049 50 K CA 1.368 57.735 56.287 0.132 0.000 0.939 50 K CB 0.133 32.672 32.500 0.065 0.000 0.717 50 K HN 0.550 nan 8.250 nan 0.000 0.438 51 E N 0.493 120.743 120.200 0.084 0.000 2.153 51 E HA -0.193 4.787 4.350 1.049 0.000 0.194 51 E C 1.264 177.923 176.600 0.098 0.000 0.988 51 E CA 0.844 57.287 56.400 0.071 0.000 0.811 51 E CB 0.068 29.808 29.700 0.067 0.000 0.746 51 E HN 0.124 nan 8.360 nan 0.000 0.466 52 L N 1.944 123.278 121.223 0.186 0.000 2.653 52 L HA 0.117 5.087 4.340 1.049 0.000 0.232 52 L C 1.864 178.831 176.870 0.162 0.000 1.169 52 L CA 0.552 55.516 54.840 0.207 0.000 0.951 52 L CB -0.617 41.633 42.059 0.318 0.000 1.181 52 L HN 0.132 nan 8.230 nan 0.000 0.460 53 S N -0.961 114.726 115.700 -0.021 0.000 2.555 53 S HA -0.119 4.980 4.470 1.049 0.000 0.230 53 S C 0.960 175.392 174.600 -0.280 0.000 0.978 53 S CA 0.291 58.212 58.200 -0.465 0.000 0.934 53 S CB -0.193 62.683 63.200 -0.540 0.000 0.766 53 S HN 0.425 nan 8.310 nan 0.000 0.533 54 D N 1.377 121.725 120.400 -0.086 0.000 3.060 54 D HA 0.221 5.491 4.640 1.049 0.000 0.245 54 D C -0.130 176.177 176.300 0.012 0.000 1.274 54 D CA 0.041 54.017 54.000 -0.039 0.000 0.864 54 D CB 0.141 40.935 40.800 -0.010 0.000 1.073 54 D HN 0.248 nan 8.370 nan 0.000 0.473 55 Q N -0.003 119.815 119.800 0.030 0.000 2.331 55 Q HA 0.232 5.202 4.340 1.049 0.000 0.272 55 Q C -1.976 174.099 176.000 0.126 0.000 1.062 55 Q CA -1.791 54.068 55.803 0.092 0.000 0.806 55 Q CB 2.113 30.933 28.738 0.136 0.000 1.312 55 Q HN 0.041 nan 8.270 nan 0.000 0.431 56 P HA -0.089 nan 4.420 nan 0.000 0.215 56 P C 0.062 177.529 177.300 0.278 0.000 1.157 56 P CA 1.072 64.267 63.100 0.158 0.000 0.874 56 P CB 0.109 31.880 31.700 0.120 0.000 0.790 57 F N -0.421 119.575 119.950 0.077 0.000 2.384 57 F HA 0.289 5.444 4.527 1.046 0.000 0.359 57 F C 0.868 176.742 175.800 0.123 0.000 1.143 57 F CA -1.178 56.867 58.000 0.075 0.000 1.216 57 F CB -0.403 38.613 39.000 0.026 0.000 1.512 57 F HN -0.191 nan 8.300 nan 0.000 0.573 58 F N 2.059 121.962 119.950 -0.079 0.000 2.581 58 F HA 0.214 5.369 4.527 1.047 0.000 0.278 58 F C 1.719 177.430 175.800 -0.149 0.000 1.000 58 F CA 0.406 58.349 58.000 -0.094 0.000 1.230 58 F CB 0.085 39.073 39.000 -0.021 0.000 1.008 58 F HN 0.050 nan 8.300 nan 0.000 0.695 59 K N 0.447 120.818 120.400 -0.049 0.000 2.280 59 K HA -0.096 4.854 4.320 1.049 0.000 0.202 59 K C 1.059 177.482 176.600 -0.295 0.000 1.047 59 K CA 1.625 57.834 56.287 -0.128 0.000 0.942 59 K CB -0.230 32.266 32.500 -0.007 0.000 0.739 59 K HN 0.272 nan 8.250 nan 0.000 0.457 60 N N -0.150 118.236 118.700 -0.523 0.000 2.388 60 N HA 0.050 5.419 4.740 1.049 0.000 0.176 60 N C 1.265 176.526 175.510 -0.416 0.000 1.062 60 N CA 0.053 52.747 53.050 -0.592 0.000 0.895 60 N CB 0.313 38.063 38.487 -1.227 0.000 1.018 60 N HN 0.008 nan 8.380 nan 0.000 0.456 61 L N 0.324 121.298 121.223 -0.415 0.000 2.068 61 L HA -0.018 4.951 4.340 1.049 0.000 0.204 61 L C 1.846 178.644 176.870 -0.121 0.000 1.076 61 L CA 0.761 55.480 54.840 -0.202 0.000 0.753 61 L CB -0.154 41.762 42.059 -0.240 0.000 0.910 61 L HN 0.047 nan 8.230 nan 0.000 0.439 62 V N -2.421 117.319 119.914 -0.289 0.000 2.515 62 V HA -0.145 4.605 4.120 1.049 0.000 0.250 62 V C 2.515 178.548 176.094 -0.102 0.000 1.058 62 V CA 1.424 63.608 62.300 -0.193 0.000 1.064 62 V CB -1.819 29.812 31.823 -0.320 0.000 0.675 62 V HN 0.396 nan 8.190 nan 0.000 0.461 63 A N -0.086 122.672 122.820 -0.104 0.000 1.898 63 A HA -0.134 4.816 4.320 1.049 0.000 0.216 63 A C 2.177 179.766 177.584 0.008 0.000 1.181 63 A CA 1.813 53.820 52.037 -0.050 0.000 0.620 63 A CB -0.858 18.109 19.000 -0.055 0.000 0.819 63 A HN 0.761 nan 8.150 nan 0.000 0.442 64 Y N 0.699 120.951 120.300 -0.079 0.000 2.049 64 Y HA -0.192 4.985 4.550 1.045 0.000 0.277 64 Y C 1.895 177.793 175.900 -0.004 0.000 1.143 64 Y CA 1.870 59.948 58.100 -0.037 0.000 1.115 64 Y CB -0.634 37.805 38.460 -0.036 0.000 0.975 64 Y HN 0.214 nan 8.280 nan 0.000 0.487 65 I N -0.076 120.233 120.570 -0.434 0.000 2.567 65 I HA -0.265 4.534 4.170 1.049 0.000 0.257 65 I C 2.739 178.736 176.117 -0.200 0.000 1.184 65 I CA 1.485 62.514 61.300 -0.452 0.000 1.451 65 I CB -0.534 37.383 38.000 -0.139 0.000 1.089 65 I HN 0.327 nan 8.210 nan 0.000 0.441 66 S N 0.535 116.164 115.700 -0.118 0.000 2.368 66 S HA -0.176 4.923 4.470 1.049 0.000 0.224 66 S C 2.163 176.719 174.600 -0.073 0.000 1.029 66 S CA 1.268 59.425 58.200 -0.071 0.000 0.988 66 S CB -0.016 63.150 63.200 -0.057 0.000 0.838 66 S HN 0.269 nan 8.310 nan 0.000 0.462 67 K N 0.698 121.049 120.400 -0.082 0.000 1.967 67 K HA 0.018 4.968 4.320 1.049 0.000 0.212 67 K C 1.318 177.879 176.600 -0.066 0.000 1.044 67 K CA 1.031 57.286 56.287 -0.053 0.000 0.942 67 K CB -1.218 31.272 32.500 -0.017 0.000 0.726 67 K HN 0.419 nan 8.250 nan 0.000 0.440 68 G N 2.396 111.132 108.800 -0.107 0.000 2.699 68 G HA2 0.086 4.675 3.960 1.049 0.000 0.246 68 G HA3 0.086 4.675 3.960 1.049 0.000 0.246 68 G C -2.439 172.412 174.900 -0.082 0.000 1.219 68 G CA -0.775 44.272 45.100 -0.089 0.000 0.866 68 G HN 0.204 nan 8.290 nan 0.000 0.572 69 P HA 0.358 nan 4.420 nan 0.000 0.274 69 P C -0.839 176.428 177.300 -0.055 0.000 1.237 69 P CA -0.329 62.746 63.100 -0.043 0.000 0.793 69 P CB 1.751 33.433 31.700 -0.030 0.000 0.977 70 V N 2.212 122.101 119.914 -0.042 0.000 2.686 70 V HA 0.192 4.942 4.120 1.049 0.000 0.306 70 V C -0.260 175.797 176.094 -0.062 0.000 1.065 70 V CA -0.739 61.523 62.300 -0.063 0.000 0.894 70 V CB 2.599 34.396 31.823 -0.043 0.000 1.004 70 V HN 0.219 nan 8.190 nan 0.000 0.424 71 V N 4.656 124.518 119.914 -0.088 0.000 2.311 71 V HA 0.669 5.418 4.120 1.049 0.000 0.275 71 V C 0.536 176.550 176.094 -0.132 0.000 1.022 71 V CA -0.473 61.781 62.300 -0.076 0.000 0.830 71 V CB 1.332 33.126 31.823 -0.049 0.000 1.012 71 V HN 0.962 nan 8.190 nan 0.000 0.452 72 A N 7.089 129.852 122.820 -0.096 0.000 2.331 72 A HA 0.930 5.880 4.320 1.049 0.000 0.283 72 A C -0.312 177.355 177.584 0.139 0.000 1.142 72 A CA -0.291 51.695 52.037 -0.084 0.000 0.812 72 A CB 0.542 19.552 19.000 0.015 0.000 1.074 72 A HN 0.823 nan 8.150 nan 0.000 0.497 73 M N 1.520 121.121 119.600 0.003 0.000 2.575 73 M HA 0.538 5.647 4.480 1.049 0.000 0.284 73 M C -1.209 175.057 176.300 -0.057 0.000 1.253 73 M CA -0.606 54.678 55.300 -0.027 0.000 0.861 73 M CB 2.529 35.034 32.600 -0.159 0.000 1.733 73 M HN 0.264 nan 8.290 nan 0.000 0.462 74 V N 0.596 120.321 119.914 -0.315 0.000 2.540 74 V HA 0.554 5.304 4.120 1.049 0.000 0.302 74 V C -1.669 174.196 176.094 -0.381 0.000 1.035 74 V CA -0.536 61.628 62.300 -0.228 0.000 0.873 74 V CB 1.540 33.190 31.823 -0.289 0.000 0.992 74 V HN 0.820 nan 8.190 nan 0.000 0.428 75 W N 1.775 123.003 121.300 -0.121 0.000 2.666 75 W HA 0.682 6.057 4.660 1.192 0.000 0.334 75 W C 0.069 176.565 176.519 -0.038 0.000 1.051 75 W CA -0.348 56.952 57.345 -0.075 0.000 1.224 75 W CB 1.549 30.919 29.460 -0.149 0.000 1.405 75 W HN 0.496 nan 8.180 nan 0.000 0.513 76 E N 1.258 121.620 120.200 0.269 0.000 2.256 76 E HA 0.729 5.708 4.350 1.049 0.000 0.267 76 E C -0.137 176.680 176.600 0.361 0.000 0.892 76 E CA -0.661 55.860 56.400 0.202 0.000 0.775 76 E CB 2.046 31.802 29.700 0.094 0.000 1.207 76 E HN 0.689 nan 8.360 nan 0.000 0.420 77 G N 0.621 109.615 108.800 0.323 0.000 2.350 77 G HA2 0.053 4.643 3.960 1.049 0.000 0.304 77 G HA3 0.053 4.643 3.960 1.049 0.000 0.304 77 G C -1.167 173.955 174.900 0.370 0.000 1.421 77 G CA -0.446 44.911 45.100 0.430 0.000 0.934 77 G HN 0.527 nan 8.290 nan 0.000 0.632 78 V N 0.463 120.514 119.914 0.230 0.000 2.599 78 V HA 0.443 5.192 4.120 1.049 0.000 0.300 78 V C 1.058 177.282 176.094 0.217 0.000 1.034 78 V CA 1.750 64.137 62.300 0.146 0.000 1.115 78 V CB 0.816 32.665 31.823 0.044 0.000 0.934 78 V HN 1.718 nan 8.190 nan 0.000 0.485 79 D N 3.868 124.359 120.400 0.151 0.000 2.697 79 D HA -0.257 5.013 4.640 1.049 0.000 0.235 79 D C 0.576 176.988 176.300 0.186 0.000 1.167 79 D CA 1.411 55.493 54.000 0.137 0.000 0.656 79 D CB -0.717 40.145 40.800 0.102 0.000 1.025 79 D HN 0.830 nan 8.370 nan 0.000 0.419 80 M N -0.379 119.311 119.600 0.149 0.000 2.132 80 M HA -0.052 5.058 4.480 1.049 0.000 0.263 80 M C 1.806 178.074 176.300 -0.053 0.000 1.065 80 M CA 1.466 56.752 55.300 -0.023 0.000 1.122 80 M CB -0.111 32.467 32.600 -0.037 0.000 1.365 80 M HN 0.139 nan 8.290 nan 0.000 0.411 81 V N -0.051 119.873 119.914 0.016 0.000 2.270 81 V HA -0.233 4.516 4.120 1.049 0.000 0.245 81 V C 2.439 178.541 176.094 0.013 0.000 1.043 81 V CA 1.898 64.209 62.300 0.019 0.000 1.014 81 V CB -0.906 30.941 31.823 0.041 0.000 0.645 81 V HN 0.373 nan 8.190 nan 0.000 0.447 82 K N 0.122 120.538 120.400 0.027 0.000 2.026 82 K HA -0.176 4.773 4.320 1.049 0.000 0.208 82 K C 2.221 178.829 176.600 0.014 0.000 1.048 82 K CA 1.500 57.801 56.287 0.024 0.000 0.929 82 K CB -0.475 32.045 32.500 0.033 0.000 0.713 82 K HN 0.356 nan 8.250 nan 0.000 0.439 83 Q N -0.796 119.024 119.800 0.033 0.000 2.167 83 Q HA 0.044 5.014 4.340 1.049 0.000 0.202 83 Q C 1.855 177.818 176.000 -0.063 0.000 0.970 83 Q CA 1.787 57.610 55.803 0.034 0.000 0.855 83 Q CB -0.592 28.264 28.738 0.196 0.000 0.911 83 Q HN 0.432 nan 8.270 nan 0.000 0.438 84 G N -0.033 108.717 108.800 -0.083 0.000 2.418 84 G HA2 -0.266 4.323 3.960 1.049 0.000 0.217 84 G HA3 -0.266 4.323 3.960 1.049 0.000 0.217 84 G C 1.462 176.348 174.900 -0.023 0.000 1.158 84 G CA 0.462 45.535 45.100 -0.045 0.000 0.771 84 G HN 0.207 nan 8.290 nan 0.000 0.545 85 R N 0.026 120.513 120.500 -0.021 0.000 2.096 85 R HA -0.010 4.959 4.340 1.049 0.000 0.235 85 R C 2.600 178.885 176.300 -0.025 0.000 1.127 85 R CA 0.897 56.987 56.100 -0.016 0.000 0.968 85 R CB -0.176 30.120 30.300 -0.006 0.000 0.861 85 R HN 0.174 nan 8.270 nan 0.000 0.440 86 K N 0.843 121.220 120.400 -0.038 0.000 2.026 86 K HA -0.117 4.832 4.320 1.049 0.000 0.208 86 K C 2.171 178.722 176.600 -0.081 0.000 1.048 86 K CA 1.147 57.405 56.287 -0.049 0.000 0.929 86 K CB -0.360 32.113 32.500 -0.044 0.000 0.713 86 K HN 0.184 nan 8.250 nan 0.000 0.439 87 L N 0.435 121.571 121.223 -0.145 0.000 2.131 87 L HA -0.164 4.805 4.340 1.049 0.000 0.210 87 L C 2.405 179.205 176.870 -0.117 0.000 1.092 87 L CA 0.854 55.563 54.840 -0.218 0.000 0.759 87 L CB -0.211 41.529 42.059 -0.532 0.000 0.903 87 L HN 0.139 nan 8.230 nan 0.000 0.435 88 I N -1.322 119.218 120.570 -0.050 0.000 2.235 88 I HA 0.005 4.804 4.170 1.049 0.000 0.241 88 I C 1.265 177.387 176.117 0.009 0.000 1.085 88 I CA 0.899 62.209 61.300 0.017 0.000 1.378 88 I CB -0.155 37.868 38.000 0.038 0.000 1.076 88 I HN 0.397 nan 8.210 nan 0.000 0.415 89 G N 0.416 109.213 108.800 -0.005 0.000 2.498 89 G HA2 -0.160 4.429 3.960 1.049 0.000 0.651 89 G HA3 -0.160 4.429 3.960 1.049 0.000 0.651 89 G C -0.522 174.386 174.900 0.013 0.000 1.284 89 G CA -0.754 44.345 45.100 -0.002 0.000 0.950 89 G HN 0.214 nan 8.290 nan 0.000 0.511 90 E N -0.823 119.386 120.200 0.014 0.000 2.428 90 E HA 0.405 5.384 4.350 1.049 0.000 0.257 90 E C 1.938 178.562 176.600 0.040 0.000 1.197 90 E CA 0.585 57.000 56.400 0.024 0.000 0.974 90 E CB 0.351 30.063 29.700 0.019 0.000 0.976 90 E HN 0.554 nan 8.360 nan 0.000 0.463 91 T N 0.510 115.093 114.554 0.049 0.000 2.708 91 T HA -0.183 4.796 4.350 1.049 0.000 0.266 91 T C 0.774 175.508 174.700 0.057 0.000 1.037 91 T CA 1.100 63.239 62.100 0.065 0.000 1.146 91 T CB -0.192 68.720 68.868 0.073 0.000 0.865 91 T HN 0.317 nan 8.240 nan 0.000 0.435 92 N N 2.654 121.378 118.700 0.041 0.000 2.401 92 N HA 0.160 5.530 4.740 1.049 0.000 0.255 92 N C -2.284 173.242 175.510 0.027 0.000 1.110 92 N CA -2.270 50.799 53.050 0.032 0.000 0.949 92 N CB 1.404 39.905 38.487 0.023 0.000 1.110 92 N HN -0.040 nan 8.380 nan 0.000 0.490 93 P HA -0.061 nan 4.420 nan 0.000 0.234 93 P C 0.892 178.199 177.300 0.011 0.000 1.167 93 P CA 0.403 63.518 63.100 0.025 0.000 0.763 93 P CB 0.338 32.061 31.700 0.038 0.000 0.835 94 L N -0.579 120.650 121.223 0.010 0.000 2.131 94 L HA -0.009 4.961 4.340 1.049 0.000 0.206 94 L C 2.061 178.930 176.870 -0.001 0.000 1.087 94 L CA 2.166 57.008 54.840 0.003 0.000 0.767 94 L CB -2.244 39.816 42.059 0.003 0.000 0.917 94 L HN 0.120 nan 8.230 nan 0.000 0.441 95 T N -5.166 109.390 114.554 0.003 0.000 3.081 95 T HA 0.080 5.059 4.350 1.049 0.000 0.250 95 T C 1.087 175.785 174.700 -0.002 0.000 1.100 95 T CA 0.002 62.102 62.100 0.000 0.000 1.038 95 T CB -0.057 68.813 68.868 0.004 0.000 0.962 95 T HN 0.070 nan 8.240 nan 0.000 0.516 96 S N 2.750 118.449 115.700 -0.002 0.000 2.531 96 S HA 0.293 5.393 4.470 1.049 0.000 0.279 96 S C 0.108 174.696 174.600 -0.021 0.000 1.305 96 S CA -0.922 57.274 58.200 -0.007 0.000 1.058 96 S CB -0.255 62.945 63.200 -0.001 0.000 0.899 96 S HN 0.635 nan 8.310 nan 0.000 0.493 97 N N 2.424 121.109 118.700 -0.026 0.000 2.453 97 N HA 0.185 5.554 4.740 1.049 0.000 0.253 97 N C 0.066 175.545 175.510 -0.052 0.000 1.252 97 N CA -0.442 52.587 53.050 -0.035 0.000 0.917 97 N CB -0.059 38.408 38.487 -0.032 0.000 1.117 97 N HN 0.595 nan 8.380 nan 0.000 0.442 98 T N -2.507 112.013 114.554 -0.058 0.000 2.930 98 T HA 0.420 5.399 4.350 1.049 0.000 0.306 98 T C 1.277 175.925 174.700 -0.086 0.000 1.045 98 T CA 0.032 62.084 62.100 -0.081 0.000 1.134 98 T CB 0.631 69.456 68.868 -0.072 0.000 0.961 98 T HN 1.006 nan 8.240 nan 0.000 0.545 99 G N 2.071 110.801 108.800 -0.117 0.000 2.313 99 G HA2 -0.203 4.387 3.960 1.049 0.000 0.215 99 G HA3 -0.203 4.387 3.960 1.049 0.000 0.215 99 G C 0.388 175.219 174.900 -0.115 0.000 1.023 99 G CA 0.251 45.286 45.100 -0.108 0.000 0.626 99 G HN 1.530 nan 8.290 nan 0.000 0.503 100 T N -0.345 114.145 114.554 -0.105 0.000 2.868 100 T HA 0.675 5.654 4.350 1.049 0.000 0.292 100 T C 1.748 176.393 174.700 -0.091 0.000 1.028 100 T CA 0.029 62.078 62.100 -0.085 0.000 1.059 100 T CB 1.579 70.413 68.868 -0.055 0.000 0.991 100 T HN 0.269 nan 8.240 nan 0.000 0.531 101 I N 0.844 121.410 120.570 -0.007 0.000 2.127 101 I HA -0.183 4.616 4.170 1.049 0.000 0.241 101 I C 3.052 179.243 176.117 0.124 0.000 1.075 101 I CA 1.412 62.788 61.300 0.127 0.000 1.334 101 I CB -0.272 37.849 38.000 0.203 0.000 1.040 101 I HN 0.681 nan 8.210 nan 0.000 0.405 102 R N 0.407 120.954 120.500 0.078 0.000 2.115 102 R HA -0.075 4.895 4.340 1.049 0.000 0.230 102 R C 2.227 178.536 176.300 0.014 0.000 1.111 102 R CA 1.433 57.577 56.100 0.072 0.000 0.976 102 R CB -0.672 29.664 30.300 0.060 0.000 0.870 102 R HN 0.446 nan 8.270 nan 0.000 0.445 103 G N 0.436 109.211 108.800 -0.041 0.000 2.712 103 G HA2 -0.138 4.452 3.960 1.049 0.000 0.212 103 G HA3 -0.138 4.452 3.960 1.049 0.000 0.212 103 G C 0.731 175.540 174.900 -0.151 0.000 1.142 103 G CA 0.218 45.274 45.100 -0.073 0.000 0.789 103 G HN 0.168 nan 8.290 nan 0.000 0.535 104 D N -0.368 119.857 120.400 -0.293 0.000 2.324 104 D HA 0.116 5.385 4.640 1.049 0.000 0.212 104 D C 1.193 177.154 176.300 -0.565 0.000 0.984 104 D CA 0.384 54.044 54.000 -0.566 0.000 0.885 104 D CB 0.170 40.379 40.800 -0.986 0.000 0.996 104 D HN 0.346 nan 8.370 nan 0.000 0.505 105 F N -0.170 119.788 119.950 0.014 0.000 2.789 105 F HA 0.230 5.371 4.527 1.024 0.000 0.320 105 F C 0.684 176.497 175.800 0.022 0.000 1.079 105 F CA -0.613 57.398 58.000 0.018 0.000 1.205 105 F CB 0.256 39.270 39.000 0.023 0.000 1.046 105 F HN -0.155 nan 8.300 nan 0.000 0.586 106 C N 0.588 119.985 119.300 0.161 0.000 2.562 106 C HA 0.616 5.705 4.460 1.049 0.000 0.332 106 C C 1.417 176.446 174.990 0.065 0.000 1.201 106 C CA -0.587 58.499 59.018 0.113 0.000 1.803 106 C CB 1.473 29.280 27.740 0.111 0.000 2.328 106 C HN 0.331 nan 8.230 nan 0.000 0.500 107 L N -0.274 120.982 121.223 0.054 0.000 2.694 107 L HA 0.302 5.271 4.340 1.049 0.000 0.228 107 L C 0.461 177.346 176.870 0.026 0.000 1.048 107 L CA 0.622 55.482 54.840 0.033 0.000 0.887 107 L CB -0.056 42.020 42.059 0.029 0.000 1.265 107 L HN 0.532 nan 8.230 nan 0.000 0.492 108 E N 0.217 120.434 120.200 0.029 0.000 2.212 108 E HA 0.161 5.141 4.350 1.049 0.000 0.268 108 E C 0.257 176.875 176.600 0.030 0.000 0.902 108 E CA -0.159 56.252 56.400 0.018 0.000 0.779 108 E CB 2.978 32.680 29.700 0.003 0.000 1.172 108 E HN -0.204 nan 8.360 nan 0.000 0.409 109 V N 3.342 123.271 119.914 0.026 0.000 2.594 109 V HA -0.215 4.535 4.120 1.049 0.000 0.253 109 V C 1.786 177.908 176.094 0.048 0.000 1.069 109 V CA 2.769 65.094 62.300 0.042 0.000 1.082 109 V CB -0.228 31.617 31.823 0.037 0.000 0.680 109 V HN 0.721 nan 8.190 nan 0.000 0.469 110 S N -0.489 115.223 115.700 0.020 0.000 2.423 110 S HA -0.023 5.076 4.470 1.049 0.000 0.231 110 S C 0.996 175.591 174.600 -0.010 0.000 1.014 110 S CA 0.584 58.781 58.200 -0.005 0.000 0.965 110 S CB -0.163 63.008 63.200 -0.049 0.000 0.785 110 S HN 0.634 nan 8.310 nan 0.000 0.495 111 K N 2.784 123.198 120.400 0.023 0.000 2.679 111 K HA 0.246 5.195 4.320 1.049 0.000 0.188 111 K C -0.680 175.978 176.600 0.097 0.000 1.055 111 K CA -0.185 56.143 56.287 0.068 0.000 1.006 111 K CB 0.383 32.907 32.500 0.040 0.000 1.317 111 K HN 0.544 nan 8.250 nan 0.000 0.584 112 N N 1.422 120.196 118.700 0.124 0.000 2.275 112 N HA -0.035 5.334 4.740 1.049 0.000 0.236 112 N C 1.139 176.728 175.510 0.131 0.000 1.154 112 N CA 0.344 53.467 53.050 0.121 0.000 0.866 112 N CB 0.100 38.657 38.487 0.118 0.000 1.093 112 N HN 0.206 nan 8.380 nan 0.000 0.515 113 V N -2.079 117.914 119.914 0.131 0.000 0.604 113 V HA -0.335 4.414 4.120 1.049 0.000 0.070 113 V C 0.297 176.444 176.094 0.088 0.000 2.613 113 V CA 2.005 64.368 62.300 0.104 0.000 3.665 113 V CB -1.867 30.007 31.823 0.085 0.000 1.145 113 V HN 0.428 nan 8.190 nan 0.000 1.091 114 I N -0.362 120.271 120.570 0.106 0.000 2.865 114 I HA 0.784 5.584 4.170 1.049 0.000 0.302 114 I C -0.620 175.578 176.117 0.135 0.000 1.140 114 I CA -0.746 60.601 61.300 0.079 0.000 1.021 114 I CB 2.157 40.192 38.000 0.059 0.000 1.233 114 I HN 0.593 nan 8.210 nan 0.000 0.427 115 H N 4.559 123.631 119.070 0.003 0.000 2.524 115 H HA 0.798 6.006 4.556 1.087 0.000 0.353 115 H C -0.833 174.491 175.328 -0.007 0.000 1.136 115 H CA -0.325 55.760 56.048 0.062 0.000 1.193 115 H CB 1.960 31.802 29.762 0.133 0.000 1.558 115 H HN 0.670 nan 8.280 nan 0.000 0.515 116 G N 2.132 110.493 108.800 -0.732 0.000 2.571 116 G HA2 0.400 4.990 3.960 1.049 0.000 0.304 116 G HA3 0.400 4.990 3.960 1.049 0.000 0.304 116 G C -1.059 173.458 174.900 -0.637 0.000 1.314 116 G CA -0.913 43.847 45.100 -0.567 0.000 0.975 116 G HN 0.702 nan 8.290 nan 0.000 0.485 117 S N 0.761 116.319 115.700 -0.237 0.000 2.549 117 S HA 0.085 5.184 4.470 1.049 0.000 0.286 117 S C 1.145 175.757 174.600 0.020 0.000 1.314 117 S CA -0.017 58.200 58.200 0.028 0.000 1.062 117 S CB 1.224 64.512 63.200 0.147 0.000 0.865 117 S HN 0.783 nan 8.310 nan 0.000 0.498 118 D N 1.139 121.583 120.400 0.074 0.000 2.213 118 D HA -0.034 5.236 4.640 1.049 0.000 0.205 118 D C 0.734 177.069 176.300 0.058 0.000 0.961 118 D CA 0.477 54.516 54.000 0.066 0.000 0.853 118 D CB -0.062 40.793 40.800 0.092 0.000 0.967 118 D HN 0.510 nan 8.370 nan 0.000 0.496 119 S N -0.938 114.803 115.700 0.067 0.000 2.618 119 S HA 0.388 5.488 4.470 1.049 0.000 0.277 119 S C 0.901 175.540 174.600 0.064 0.000 1.138 119 S CA -0.592 57.643 58.200 0.058 0.000 0.844 119 S CB 1.922 65.153 63.200 0.053 0.000 1.127 119 S HN -0.142 nan 8.310 nan 0.000 0.474 120 V N 1.173 121.120 119.914 0.056 0.000 2.392 120 V HA -0.120 4.629 4.120 1.049 0.000 0.249 120 V C 2.944 179.074 176.094 0.059 0.000 1.059 120 V CA 2.378 64.713 62.300 0.058 0.000 1.051 120 V CB -1.819 30.033 31.823 0.048 0.000 0.658 120 V HN 1.012 nan 8.190 nan 0.000 0.455 121 A N -0.670 122.181 122.820 0.052 0.000 1.898 121 A HA -0.201 4.748 4.320 1.049 0.000 0.216 121 A C 2.528 180.145 177.584 0.056 0.000 1.181 121 A CA 2.114 54.180 52.037 0.048 0.000 0.620 121 A CB -0.708 18.315 19.000 0.039 0.000 0.819 121 A HN 0.446 nan 8.150 nan 0.000 0.442 122 S N -0.841 114.899 115.700 0.067 0.000 2.402 122 S HA 0.056 5.156 4.470 1.049 0.000 0.229 122 S C 2.163 176.829 174.600 0.110 0.000 1.021 122 S CA 1.193 59.441 58.200 0.079 0.000 0.974 122 S CB -0.367 62.888 63.200 0.090 0.000 0.800 122 S HN 0.742 nan 8.310 nan 0.000 0.484 123 A N 2.400 125.293 122.820 0.121 0.000 1.855 123 A HA -0.111 4.838 4.320 1.049 0.000 0.215 123 A C 1.922 179.585 177.584 0.132 0.000 1.191 123 A CA 1.681 53.813 52.037 0.158 0.000 0.613 123 A CB -0.851 18.232 19.000 0.137 0.000 0.829 123 A HN 0.551 nan 8.150 nan 0.000 0.442 124 N N 0.006 118.762 118.700 0.093 0.000 2.149 124 N HA -0.173 5.196 4.740 1.049 0.000 0.188 124 N C 1.630 177.179 175.510 0.063 0.000 1.019 124 N CA 1.716 54.810 53.050 0.073 0.000 0.857 124 N CB -0.324 38.195 38.487 0.054 0.000 0.997 124 N HN 0.520 nan 8.380 nan 0.000 0.426 125 K N 1.674 122.108 120.400 0.058 0.000 2.025 125 K HA -0.043 4.906 4.320 1.049 0.000 0.207 125 K C 1.740 178.366 176.600 0.045 0.000 1.049 125 K CA 1.327 57.639 56.287 0.041 0.000 0.933 125 K CB -0.291 32.227 32.500 0.030 0.000 0.714 125 K HN 0.209 nan 8.250 nan 0.000 0.438 126 E N -0.102 120.141 120.200 0.071 0.000 2.058 126 E HA -0.165 4.815 4.350 1.049 0.000 0.194 126 E C 2.068 178.662 176.600 -0.010 0.000 0.997 126 E CA 1.632 58.073 56.400 0.069 0.000 0.801 126 E CB -0.201 29.586 29.700 0.145 0.000 0.746 126 E HN 0.310 nan 8.360 nan 0.000 0.450 127 I N 1.213 121.818 120.570 0.058 0.000 2.208 127 I HA -0.292 4.507 4.170 1.049 0.000 0.245 127 I C 1.906 178.117 176.117 0.157 0.000 1.097 127 I CA 1.185 62.566 61.300 0.135 0.000 1.363 127 I CB -0.264 37.818 38.000 0.137 0.000 1.051 127 I HN 0.080 nan 8.210 nan 0.000 0.413 128 N N 0.515 119.268 118.700 0.088 0.000 2.166 128 N HA -0.150 5.220 4.740 1.049 0.000 0.186 128 N C 1.781 177.303 175.510 0.019 0.000 1.019 128 N CA 1.097 54.183 53.050 0.060 0.000 0.856 128 N CB -0.091 38.415 38.487 0.032 0.000 0.993 128 N HN 0.200 nan 8.380 nan 0.000 0.426 129 I N -1.195 119.359 120.570 -0.027 0.000 2.353 129 I HA -0.124 4.675 4.170 1.049 0.000 0.248 129 I C 1.077 177.029 176.117 -0.275 0.000 1.119 129 I CA 1.005 62.207 61.300 -0.164 0.000 1.417 129 I CB 0.080 37.955 38.000 -0.207 0.000 1.078 129 I HN 0.262 nan 8.210 nan 0.000 0.421 130 W N -1.244 119.925 121.300 -0.219 0.000 2.630 130 W HA 0.178 5.487 4.660 1.082 0.000 0.271 130 W C 0.537 176.842 176.519 -0.357 0.000 1.244 130 W CA -0.010 57.145 57.345 -0.317 0.000 1.353 130 W CB 0.067 29.234 29.460 -0.488 0.000 1.080 130 W HN -0.227 nan 8.180 nan 0.000 0.594 131 F N 0.396 120.410 119.950 0.106 0.000 2.561 131 F HA 0.395 5.547 4.527 1.041 0.000 0.321 131 F C 0.387 176.204 175.800 0.029 0.000 1.065 131 F CA -1.400 56.646 58.000 0.078 0.000 0.934 131 F CB 1.296 40.351 39.000 0.091 0.000 1.215 131 F HN -0.569 nan 8.300 nan 0.000 0.471 132 K N 0.608 121.142 120.400 0.224 0.000 2.098 132 K HA 0.519 5.468 4.320 1.049 0.000 0.257 132 K C 0.704 177.390 176.600 0.145 0.000 0.999 132 K CA -0.072 56.294 56.287 0.131 0.000 0.924 132 K CB 1.244 33.793 32.500 0.082 0.000 1.028 132 K HN 0.727 nan 8.250 nan 0.000 0.466 133 A N 1.678 124.550 122.820 0.087 0.000 1.933 133 A HA -0.201 4.748 4.320 1.049 0.000 0.218 133 A C 1.920 179.540 177.584 0.061 0.000 1.175 133 A CA 1.791 53.867 52.037 0.065 0.000 0.628 133 A CB -0.493 18.533 19.000 0.043 0.000 0.814 133 A HN 0.929 nan 8.150 nan 0.000 0.444 134 E N 0.428 120.665 120.200 0.062 0.000 2.204 134 E HA -0.258 4.721 4.350 1.049 0.000 0.195 134 E C 1.621 178.263 176.600 0.070 0.000 0.990 134 E CA 1.688 58.120 56.400 0.055 0.000 0.821 134 E CB -0.242 29.485 29.700 0.044 0.000 0.750 134 E HN 0.715 nan 8.360 nan 0.000 0.477 135 E N 0.047 120.317 120.200 0.116 0.000 2.072 135 E HA -0.053 4.926 4.350 1.049 0.000 0.191 135 E C 0.289 176.930 176.600 0.069 0.000 0.985 135 E CA 0.302 56.802 56.400 0.166 0.000 0.801 135 E CB -0.002 29.951 29.700 0.420 0.000 0.750 135 E HN 0.118 nan 8.360 nan 0.000 0.452 136 L N 1.894 123.121 121.223 0.007 0.000 2.597 136 L HA -0.002 4.967 4.340 1.049 0.000 0.271 136 L C 0.344 177.212 176.870 -0.004 0.000 1.157 136 L CA 0.611 55.408 54.840 -0.072 0.000 0.928 136 L CB 0.316 42.334 42.059 -0.069 0.000 1.216 136 L HN 0.008 nan 8.230 nan 0.000 0.481 137 T N 1.465 116.029 114.554 0.017 0.000 2.837 137 T HA 0.419 5.398 4.350 1.049 0.000 0.285 137 T C -0.156 174.642 174.700 0.164 0.000 0.984 137 T CA -0.890 61.260 62.100 0.083 0.000 1.049 137 T CB 1.295 70.207 68.868 0.074 0.000 0.947 137 T HN 0.441 nan 8.240 nan 0.000 0.472 138 Q N 4.042 123.925 119.800 0.139 0.000 2.296 138 Q HA 0.527 5.496 4.340 1.049 0.000 0.257 138 Q C -1.079 175.065 176.000 0.239 0.000 0.942 138 Q CA -0.501 55.376 55.803 0.123 0.000 0.939 138 Q CB 0.502 29.278 28.738 0.063 0.000 1.198 138 Q HN 0.802 nan 8.270 nan 0.000 0.429 139 W N 3.186 124.485 121.300 -0.000 0.000 3.217 139 W HA 0.526 5.810 4.660 1.039 0.000 0.323 139 W C -1.441 175.105 176.519 0.045 0.000 1.216 139 W CA -0.933 56.420 57.345 0.013 0.000 1.194 139 W CB 0.716 30.171 29.460 -0.009 0.000 1.397 139 W HN 0.329 nan 8.180 nan 0.000 0.537 140 K N 2.977 123.475 120.400 0.163 0.000 2.316 140 K HA 0.098 5.048 4.320 1.049 0.000 0.289 140 K C -0.401 176.263 176.600 0.107 0.000 1.070 140 K CA -0.512 55.800 56.287 0.042 0.000 0.928 140 K CB 1.109 33.670 32.500 0.102 0.000 1.039 140 K HN 0.624 nan 8.250 nan 0.000 0.480 141 H N 2.031 120.904 119.070 -0.328 0.000 2.944 141 H HA -0.021 5.161 4.556 1.045 0.000 0.278 141 H C 1.105 176.479 175.328 0.077 0.000 1.083 141 H CA -0.034 55.891 56.048 -0.205 0.000 1.479 141 H CB 0.353 29.855 29.762 -0.435 0.000 1.486 141 H HN 0.594 nan 8.280 nan 0.000 0.493 142 H N 3.465 122.795 119.070 0.432 0.000 2.387 142 H HA -0.131 5.054 4.556 1.048 0.000 0.299 142 H C 1.626 177.095 175.328 0.236 0.000 1.090 142 H CA 1.804 58.021 56.048 0.281 0.000 1.332 142 H CB 0.360 30.286 29.762 0.273 0.000 1.386 142 H HN 0.633 nan 8.280 nan 0.000 0.516 143 M N -0.193 119.640 119.600 0.388 0.000 2.595 143 M HA 0.034 5.143 4.480 1.049 0.000 0.248 143 M C 1.916 178.130 176.300 -0.143 0.000 1.119 143 M CA 0.657 56.061 55.300 0.174 0.000 1.079 143 M CB 0.139 32.892 32.600 0.255 0.000 1.472 143 M HN -0.004 nan 8.290 nan 0.000 0.501 144 K N 0.418 120.592 120.400 -0.377 0.000 2.160 144 K HA -0.203 4.747 4.320 1.049 0.000 0.206 144 K C 1.618 178.067 176.600 -0.252 0.000 1.047 144 K CA 1.632 57.709 56.287 -0.351 0.000 0.930 144 K CB 0.020 32.355 32.500 -0.275 0.000 0.720 144 K HN 0.385 nan 8.250 nan 0.000 0.450 145 E N -1.210 118.816 120.200 -0.290 0.000 2.130 145 E HA -0.193 4.787 4.350 1.049 0.000 0.196 145 E C 0.881 177.120 176.600 -0.601 0.000 0.998 145 E CA 1.682 57.773 56.400 -0.514 0.000 0.806 145 E CB -0.086 29.177 29.700 -0.730 0.000 0.738 145 E HN 0.490 nan 8.360 nan 0.000 0.459 146 W N -0.988 120.255 121.300 -0.095 0.000 3.239 146 W HA 0.319 5.606 4.660 1.045 0.000 0.348 146 W C 1.199 177.667 176.519 -0.086 0.000 1.183 146 W CA -0.344 56.959 57.345 -0.071 0.000 1.819 146 W CB 0.449 29.884 29.460 -0.042 0.000 1.091 146 W HN 0.014 nan 8.180 nan 0.000 0.629 147 I N -2.074 118.503 120.570 0.011 0.000 4.124 147 I HA 0.088 4.887 4.170 1.049 0.000 0.311 147 I C 0.924 176.988 176.117 -0.088 0.000 1.259 147 I CA 0.285 61.556 61.300 -0.049 0.000 1.315 147 I CB 0.118 38.047 38.000 -0.118 0.000 1.223 147 I HN -0.235 nan 8.210 nan 0.000 0.441 148 C N -0.058 119.169 119.300 -0.121 0.000 2.531 148 C HA 0.648 5.738 4.460 1.049 0.000 0.369 148 C C 0.833 175.745 174.990 -0.130 0.000 1.258 148 C CA -0.534 58.412 59.018 -0.120 0.000 1.876 148 C CB 1.387 29.049 27.740 -0.130 0.000 2.256 148 C HN 0.512 nan 8.230 nan 0.000 0.510 149 S N 0.000 115.635 115.700 -0.109 0.000 2.498 149 S HA 0.000 5.099 4.470 1.049 0.000 0.327 149 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 149 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517