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 2is8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFRVGILTVS DKGFRGERQD TTHLAIREVL AGGPFEVAAY ELVPDEPPMI DATA SEQUENCE KKVLRLWADR EGLDLILTNG GTGLAPRDRT PEATRELLDR EVPGLAELMR DATA SEQUENCE LVGLRKTPMA ALSRGVAGVR GRTLILNLPG SPKGARESLE AVLPVLPHAL DATA SEQUENCE SLVTGKPWKE G 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 0.000 175.838 176.300 -0.770 0.000 1.140 1 M CA 0.000 54.949 55.300 -0.585 0.000 0.988 1 M CB 0.000 32.435 32.600 -0.275 0.000 1.302 2 F N 3.213 123.128 119.950 -0.059 0.000 2.520 2 F HA 0.679 5.206 4.527 0.001 0.000 0.322 2 F C 0.323 176.167 175.800 0.074 0.000 1.103 2 F CA -0.612 57.398 58.000 0.016 0.000 0.926 2 F CB 1.833 40.853 39.000 0.034 0.000 1.154 2 F HN 0.427 nan 8.300 nan 0.000 0.453 3 R N 1.991 122.617 120.500 0.210 0.000 2.316 3 R HA 0.555 4.896 4.340 0.001 0.000 0.314 3 R C -1.020 175.342 176.300 0.103 0.000 1.069 3 R CA -0.401 55.764 56.100 0.109 0.000 0.959 3 R CB 0.819 31.142 30.300 0.038 0.000 0.987 3 R HN 0.395 nan 8.270 nan 0.000 0.446 4 V N 1.830 121.788 119.914 0.073 0.000 2.581 4 V HA 0.622 4.743 4.120 0.001 0.000 0.303 4 V C 0.541 176.584 176.094 -0.084 0.000 1.041 4 V CA -0.860 61.459 62.300 0.032 0.000 0.907 4 V CB 2.084 33.945 31.823 0.063 0.000 0.994 4 V HN 0.929 nan 8.190 nan 0.000 0.442 5 G N 3.287 112.018 108.800 -0.115 0.000 2.530 5 G HA2 0.745 4.706 3.960 0.001 0.000 0.316 5 G HA3 0.745 4.706 3.960 0.001 0.000 0.316 5 G C -1.094 173.873 174.900 0.112 0.000 1.298 5 G CA -0.531 44.379 45.100 -0.316 0.000 0.948 5 G HN 0.602 nan 8.290 nan 0.000 0.486 6 I N 2.258 122.961 120.570 0.221 0.000 2.355 6 I HA 0.262 4.433 4.170 0.001 0.000 0.288 6 I C -0.863 175.551 176.117 0.496 0.000 0.999 6 I CA -0.720 60.787 61.300 0.344 0.000 1.163 6 I CB 1.905 40.084 38.000 0.298 0.000 1.316 6 I HN 0.195 nan 8.210 nan 0.000 0.454 7 L N 6.824 128.265 121.223 0.364 0.000 2.294 7 L HA 0.450 4.791 4.340 0.001 0.000 0.283 7 L C -0.167 176.757 176.870 0.090 0.000 1.015 7 L CA 0.205 55.132 54.840 0.144 0.000 0.831 7 L CB 1.415 43.421 42.059 -0.089 0.000 1.217 7 L HN 0.444 nan 8.230 nan 0.000 0.420 8 T N 4.857 119.459 114.554 0.081 0.000 2.727 8 T HA 0.387 4.737 4.350 0.001 0.000 0.298 8 T C -0.141 174.584 174.700 0.043 0.000 0.942 8 T CA -0.252 61.901 62.100 0.088 0.000 0.997 8 T CB 0.536 69.494 68.868 0.150 0.000 0.917 8 T HN 0.319 nan 8.240 nan 0.000 0.487 9 V N 3.865 123.803 119.914 0.040 0.000 2.406 9 V HA 0.731 4.852 4.120 0.001 0.000 0.272 9 V C 0.353 176.484 176.094 0.060 0.000 1.043 9 V CA -0.210 62.112 62.300 0.037 0.000 0.915 9 V CB 1.059 32.886 31.823 0.008 0.000 0.988 9 V HN 0.941 nan 8.190 nan 0.000 0.466 10 S N 2.456 118.217 115.700 0.102 0.000 2.633 10 S HA 0.271 4.741 4.470 0.001 0.000 0.271 10 S C -0.348 174.356 174.600 0.174 0.000 1.112 10 S CA -0.512 57.752 58.200 0.106 0.000 0.828 10 S CB 1.838 65.091 63.200 0.087 0.000 1.086 10 S HN 0.695 nan 8.310 nan 0.000 0.461 11 D N 1.216 121.690 120.400 0.124 0.000 2.327 11 D HA 0.153 4.793 4.640 0.001 0.000 0.205 11 D C 1.112 177.536 176.300 0.207 0.000 0.989 11 D CA 0.541 54.627 54.000 0.144 0.000 0.873 11 D CB 0.098 40.924 40.800 0.044 0.000 0.955 11 D HN 0.489 nan 8.370 nan 0.000 0.515 12 K N 0.584 121.066 120.400 0.136 0.000 2.515 12 K HA 0.028 4.349 4.320 0.001 0.000 0.196 12 K C 1.782 178.431 176.600 0.081 0.000 1.038 12 K CA 0.584 56.929 56.287 0.096 0.000 0.967 12 K CB 0.077 32.611 32.500 0.057 0.000 0.780 12 K HN 0.027 nan 8.250 nan 0.000 0.483 13 G N -0.054 108.805 108.800 0.100 0.000 2.920 13 G HA2 -0.073 3.888 3.960 0.001 0.000 0.208 13 G HA3 -0.073 3.888 3.960 0.001 0.000 0.208 13 G C 0.431 175.087 174.900 -0.408 0.000 1.159 13 G CA 0.032 45.045 45.100 -0.145 0.000 0.784 13 G HN 0.153 nan 8.290 nan 0.000 0.535 14 F N -0.505 119.443 119.950 -0.004 0.000 2.805 14 F HA 0.443 4.972 4.527 0.003 0.000 0.317 14 F C 1.622 177.421 175.800 -0.003 0.000 1.146 14 F CA -0.617 57.379 58.000 -0.007 0.000 1.265 14 F CB 0.781 39.771 39.000 -0.017 0.000 0.992 14 F HN -0.033 nan 8.300 nan 0.000 0.511 15 R N -0.470 120.097 120.500 0.111 0.000 2.568 15 R HA 0.442 4.783 4.340 0.001 0.000 0.254 15 R C 0.590 176.915 176.300 0.040 0.000 0.925 15 R CA 0.136 56.280 56.100 0.073 0.000 1.025 15 R CB 1.366 31.704 30.300 0.063 0.000 1.428 15 R HN 0.177 nan 8.270 nan 0.000 0.573 16 G N 1.928 110.743 108.800 0.024 0.000 2.761 16 G HA2 0.177 4.138 3.960 0.001 0.000 0.296 16 G HA3 0.177 4.138 3.960 0.001 0.000 0.296 16 G C -1.231 173.673 174.900 0.008 0.000 1.416 16 G CA -0.782 44.328 45.100 0.017 0.000 1.105 16 G HN 0.178 nan 8.290 nan 0.000 0.565 17 E N 1.249 121.451 120.200 0.005 0.000 2.481 17 E HA 0.387 4.738 4.350 0.001 0.000 0.263 17 E C 0.110 176.710 176.600 0.001 0.000 0.992 17 E CA -0.125 56.275 56.400 -0.001 0.000 0.938 17 E CB 0.693 30.394 29.700 0.002 0.000 0.933 17 E HN 0.758 nan 8.360 nan 0.000 0.453 18 R N 1.594 122.094 120.500 -0.001 0.000 2.664 18 R HA 0.155 4.496 4.340 0.001 0.000 0.260 18 R C -1.531 174.776 176.300 0.011 0.000 1.062 18 R CA -0.950 55.153 56.100 0.005 0.000 0.902 18 R CB 0.922 31.226 30.300 0.006 0.000 1.258 18 R HN 0.660 nan 8.270 nan 0.000 0.465 19 Q N 1.697 121.506 119.800 0.015 0.000 2.261 19 Q HA 0.091 4.432 4.340 0.001 0.000 0.252 19 Q C -0.803 175.217 176.000 0.033 0.000 0.915 19 Q CA -0.473 55.344 55.803 0.024 0.000 0.915 19 Q CB 1.263 30.007 28.738 0.010 0.000 1.204 19 Q HN 0.570 nan 8.270 nan 0.000 0.421 20 D N 2.836 123.275 120.400 0.065 0.000 2.416 20 D HA -0.014 4.627 4.640 0.001 0.000 0.240 20 D C 0.762 177.092 176.300 0.051 0.000 1.250 20 D CA 0.110 54.163 54.000 0.089 0.000 0.967 20 D CB 0.701 41.614 40.800 0.187 0.000 1.059 20 D HN 0.694 nan 8.370 nan 0.000 0.512 21 T N -0.317 114.251 114.554 0.024 0.000 2.995 21 T HA -0.106 4.245 4.350 0.001 0.000 0.269 21 T C 1.716 176.412 174.700 -0.007 0.000 1.091 21 T CA 0.858 62.953 62.100 -0.008 0.000 1.128 21 T CB -0.125 68.738 68.868 -0.008 0.000 0.891 21 T HN 0.218 nan 8.240 nan 0.000 0.492 22 T N 1.227 115.799 114.554 0.030 0.000 2.777 22 T HA -0.097 4.254 4.350 0.001 0.000 0.266 22 T C 1.645 176.375 174.700 0.050 0.000 1.040 22 T CA 1.350 63.471 62.100 0.036 0.000 1.141 22 T CB -0.604 68.298 68.868 0.057 0.000 0.868 22 T HN 0.712 nan 8.240 nan 0.000 0.444 23 H N 1.131 120.173 119.070 -0.048 0.000 2.319 23 H HA -0.069 4.487 4.556 0.001 0.000 0.297 23 H C 2.148 177.389 175.328 -0.146 0.000 1.097 23 H CA 1.298 57.272 56.048 -0.123 0.000 1.285 23 H CB -0.278 29.287 29.762 -0.329 0.000 1.368 23 H HN 0.278 nan 8.280 nan 0.000 0.495 24 L N 0.418 121.453 121.223 -0.314 0.000 2.083 24 L HA -0.137 4.204 4.340 0.001 0.000 0.209 24 L C 3.169 179.925 176.870 -0.190 0.000 1.083 24 L CA 0.870 55.503 54.840 -0.345 0.000 0.752 24 L CB -0.547 41.374 42.059 -0.230 0.000 0.899 24 L HN 0.372 nan 8.230 nan 0.000 0.433 25 A N 0.380 123.135 122.820 -0.108 0.000 1.902 25 A HA -0.172 4.149 4.320 0.001 0.000 0.217 25 A C 2.214 179.757 177.584 -0.069 0.000 1.181 25 A CA 1.464 53.459 52.037 -0.070 0.000 0.623 25 A CB -0.601 18.376 19.000 -0.039 0.000 0.818 25 A HN 0.349 nan 8.150 nan 0.000 0.443 26 I N -1.082 119.452 120.570 -0.061 0.000 2.179 26 I HA -0.261 3.910 4.170 0.001 0.000 0.242 26 I C 2.775 178.844 176.117 -0.080 0.000 1.088 26 I CA 1.352 62.620 61.300 -0.053 0.000 1.357 26 I CB -0.373 37.626 38.000 -0.001 0.000 1.051 26 I HN 0.285 nan 8.210 nan 0.000 0.409 27 R N 0.768 121.202 120.500 -0.111 0.000 2.091 27 R HA -0.198 4.143 4.340 0.001 0.000 0.238 27 R C 2.178 178.432 176.300 -0.078 0.000 1.136 27 R CA 1.638 57.673 56.100 -0.108 0.000 0.959 27 R CB -0.289 29.898 30.300 -0.188 0.000 0.856 27 R HN 0.495 nan 8.270 nan 0.000 0.437 28 E N -0.043 120.108 120.200 -0.083 0.000 2.077 28 E HA -0.166 4.185 4.350 0.001 0.000 0.193 28 E C 2.027 178.608 176.600 -0.033 0.000 0.989 28 E CA 1.423 57.791 56.400 -0.053 0.000 0.800 28 E CB -0.063 29.605 29.700 -0.054 0.000 0.746 28 E HN 0.121 nan 8.360 nan 0.000 0.452 29 V N 1.613 121.499 119.914 -0.047 0.000 2.343 29 V HA -0.237 3.884 4.120 0.001 0.000 0.247 29 V C 2.247 178.320 176.094 -0.034 0.000 1.051 29 V CA 1.476 63.751 62.300 -0.042 0.000 1.036 29 V CB -0.416 31.367 31.823 -0.066 0.000 0.654 29 V HN 0.260 nan 8.190 nan 0.000 0.451 30 L N 0.137 121.319 121.223 -0.068 0.000 2.240 30 L HA 0.155 4.496 4.340 0.001 0.000 0.211 30 L C 1.542 178.497 176.870 0.143 0.000 1.106 30 L CA 0.345 55.161 54.840 -0.040 0.000 0.793 30 L CB -0.614 41.344 42.059 -0.167 0.000 0.927 30 L HN 0.290 nan 8.230 nan 0.000 0.446 31 A N 0.500 123.363 122.820 0.071 0.000 2.584 31 A HA 0.295 4.616 4.320 0.001 0.000 0.239 31 A C 1.448 179.092 177.584 0.100 0.000 1.043 31 A CA 0.917 52.999 52.037 0.076 0.000 0.756 31 A CB -0.406 18.611 19.000 0.029 0.000 0.963 31 A HN 0.614 nan 8.150 nan 0.000 0.511 32 G N 1.657 110.517 108.800 0.101 0.000 2.284 32 G HA2 -0.026 3.934 3.960 0.001 0.000 0.230 32 G HA3 -0.026 3.934 3.960 0.001 0.000 0.230 32 G C 1.042 176.009 174.900 0.111 0.000 1.021 32 G CA 0.501 45.655 45.100 0.089 0.000 0.619 32 G HN 2.017 nan 8.290 nan 0.000 0.510 33 G N 0.576 109.491 108.800 0.192 0.000 2.588 33 G HA2 0.603 4.564 3.960 0.001 0.000 0.281 33 G HA3 0.603 4.564 3.960 0.001 0.000 0.281 33 G C -1.376 173.483 174.900 -0.068 0.000 1.236 33 G CA -0.255 44.938 45.100 0.154 0.000 0.969 33 G HN 0.254 nan 8.290 nan 0.000 0.504 34 P HA 0.171 nan 4.420 nan 0.000 0.238 34 P C -1.215 175.674 177.300 -0.685 0.000 1.714 34 P CA 0.205 63.029 63.100 -0.459 0.000 0.908 34 P CB -0.603 30.900 31.700 -0.328 0.000 1.893 35 F N 0.757 120.751 119.950 0.072 0.000 2.565 35 F HA 0.416 4.943 4.527 0.001 0.000 0.313 35 F C 0.467 176.288 175.800 0.035 0.000 1.091 35 F CA -1.043 57.002 58.000 0.075 0.000 0.915 35 F CB 2.217 41.258 39.000 0.068 0.000 1.208 35 F HN -0.034 nan 8.300 nan 0.000 0.453 36 E N 0.993 121.324 120.200 0.218 0.000 2.265 36 E HA 0.539 4.890 4.350 0.001 0.000 0.262 36 E C -1.748 174.908 176.600 0.093 0.000 0.889 36 E CA -0.940 55.528 56.400 0.113 0.000 0.789 36 E CB 2.082 31.814 29.700 0.052 0.000 1.221 36 E HN 0.316 nan 8.360 nan 0.000 0.414 37 V N 3.046 123.003 119.914 0.071 0.000 2.397 37 V HA 0.198 4.319 4.120 0.001 0.000 0.262 37 V C 0.910 177.008 176.094 0.007 0.000 1.047 37 V CA 0.615 62.940 62.300 0.042 0.000 1.003 37 V CB 0.404 32.264 31.823 0.062 0.000 1.037 37 V HN 0.936 nan 8.190 nan 0.000 0.480 38 A N 4.188 126.979 122.820 -0.048 0.000 2.303 38 A HA 0.776 5.097 4.320 0.001 0.000 0.217 38 A C 0.894 178.380 177.584 -0.163 0.000 1.205 38 A CA 0.656 52.641 52.037 -0.087 0.000 0.875 38 A CB 0.262 19.204 19.000 -0.097 0.000 0.910 38 A HN 1.133 nan 8.150 nan 0.000 0.501 39 A N -1.124 121.565 122.820 -0.218 0.000 2.594 39 A HA 0.589 4.910 4.320 0.001 0.000 0.296 39 A C -1.658 175.856 177.584 -0.117 0.000 1.061 39 A CA -0.369 51.482 52.037 -0.309 0.000 0.689 39 A CB 0.818 19.289 19.000 -0.882 0.000 1.280 39 A HN 1.050 nan 8.150 nan 0.000 0.406 40 Y N 0.680 120.939 120.300 -0.067 0.000 2.399 40 Y HA 0.671 5.221 4.550 0.001 0.000 0.327 40 Y C -0.949 175.027 175.900 0.127 0.000 1.111 40 Y CA -0.531 57.569 58.100 -0.001 0.000 1.047 40 Y CB 1.496 39.816 38.460 -0.233 0.000 1.259 40 Y HN 0.805 nan 8.280 nan 0.000 0.434 41 E N 5.383 125.336 120.200 -0.411 0.000 2.383 41 E HA 0.555 4.906 4.350 0.001 0.000 0.275 41 E C -1.663 174.629 176.600 -0.513 0.000 0.918 41 E CA -1.073 55.047 56.400 -0.466 0.000 0.764 41 E CB 2.929 32.602 29.700 -0.046 0.000 1.252 41 E HN 0.638 nan 8.360 nan 0.000 0.449 42 L N 1.626 122.605 121.223 -0.407 0.000 2.322 42 L HA 0.701 5.042 4.340 0.001 0.000 0.279 42 L C -0.700 176.207 176.870 0.061 0.000 1.036 42 L CA -0.910 53.787 54.840 -0.238 0.000 0.807 42 L CB 1.756 43.540 42.059 -0.459 0.000 1.226 42 L HN 0.223 nan 8.230 nan 0.000 0.433 43 V N 4.265 124.295 119.914 0.193 0.000 2.932 43 V HA 0.585 4.706 4.120 0.001 0.000 0.307 43 V C -2.333 173.905 176.094 0.240 0.000 1.147 43 V CA -1.729 60.706 62.300 0.225 0.000 0.951 43 V CB 3.124 34.930 31.823 -0.028 0.000 1.031 43 V HN 0.548 nan 8.190 nan 0.000 0.426 44 P HA 0.223 nan 4.420 nan 0.000 0.275 44 P C -0.552 176.716 177.300 -0.052 0.000 1.266 44 P CA -0.114 62.928 63.100 -0.098 0.000 0.793 44 P CB 0.765 32.220 31.700 -0.409 0.000 1.074 45 D N -0.004 120.372 120.400 -0.040 0.000 2.841 45 D HA 0.031 4.671 4.640 0.001 0.000 0.244 45 D C 0.149 176.416 176.300 -0.055 0.000 1.228 45 D CA 0.776 54.756 54.000 -0.033 0.000 0.872 45 D CB -0.338 40.453 40.800 -0.016 0.000 1.082 45 D HN 0.348 nan 8.370 nan 0.000 0.457 46 E N 0.674 120.827 120.200 -0.078 0.000 2.102 46 E HA 0.238 4.589 4.350 0.001 0.000 0.263 46 E C -1.990 174.566 176.600 -0.074 0.000 0.894 46 E CA -2.170 54.182 56.400 -0.081 0.000 0.746 46 E CB 1.702 31.338 29.700 -0.106 0.000 1.129 46 E HN -0.157 nan 8.360 nan 0.000 0.416 47 P HA -0.179 nan 4.420 nan 0.000 0.217 47 P C -1.659 175.602 177.300 -0.064 0.000 1.158 47 P CA 1.559 64.625 63.100 -0.056 0.000 0.887 47 P CB -0.538 31.136 31.700 -0.044 0.000 0.792 48 P HA -0.160 nan 4.420 nan 0.000 0.216 48 P C 1.585 178.837 177.300 -0.080 0.000 1.153 48 P CA 1.852 64.913 63.100 -0.065 0.000 0.858 48 P CB -0.565 31.099 31.700 -0.060 0.000 0.789 49 M N -2.140 117.403 119.600 -0.094 0.000 2.200 49 M HA -0.069 4.412 4.480 0.001 0.000 0.265 49 M C 2.099 178.320 176.300 -0.132 0.000 1.066 49 M CA 1.508 56.740 55.300 -0.114 0.000 1.127 49 M CB -0.665 31.856 32.600 -0.131 0.000 1.379 49 M HN -0.097 nan 8.290 nan 0.000 0.420 50 I N 0.473 120.971 120.570 -0.119 0.000 2.179 50 I HA -0.301 3.870 4.170 0.001 0.000 0.242 50 I C 2.280 178.308 176.117 -0.149 0.000 1.088 50 I CA 1.467 62.686 61.300 -0.136 0.000 1.357 50 I CB -0.375 37.567 38.000 -0.098 0.000 1.051 50 I HN 0.264 nan 8.210 nan 0.000 0.409 51 K N 0.726 121.060 120.400 -0.109 0.000 2.097 51 K HA -0.233 4.088 4.320 0.001 0.000 0.206 51 K C 2.155 178.692 176.600 -0.106 0.000 1.049 51 K CA 1.290 57.522 56.287 -0.093 0.000 0.933 51 K CB -0.189 32.272 32.500 -0.064 0.000 0.717 51 K HN 0.212 nan 8.250 nan 0.000 0.442 52 K N 1.135 121.467 120.400 -0.112 0.000 2.057 52 K HA -0.142 4.179 4.320 0.001 0.000 0.207 52 K C 1.940 178.444 176.600 -0.160 0.000 1.049 52 K CA 1.246 57.469 56.287 -0.108 0.000 0.931 52 K CB 0.074 32.516 32.500 -0.096 0.000 0.714 52 K HN -0.065 nan 8.250 nan 0.000 0.440 53 V N 1.671 121.426 119.914 -0.264 0.000 2.307 53 V HA -0.231 3.890 4.120 0.001 0.000 0.245 53 V C 2.330 178.108 176.094 -0.527 0.000 1.045 53 V CA 1.499 63.496 62.300 -0.505 0.000 1.024 53 V CB -0.375 31.023 31.823 -0.708 0.000 0.651 53 V HN 0.316 nan 8.190 nan 0.000 0.449 54 L N -0.626 120.394 121.223 -0.338 0.000 2.046 54 L HA -0.189 4.152 4.340 0.001 0.000 0.208 54 L C 2.829 179.681 176.870 -0.029 0.000 1.077 54 L CA 1.655 56.403 54.840 -0.153 0.000 0.747 54 L CB -0.618 41.382 42.059 -0.097 0.000 0.896 54 L HN 0.249 nan 8.230 nan 0.000 0.432 55 R N 0.030 120.501 120.500 -0.048 0.000 2.080 55 R HA -0.155 4.185 4.340 0.001 0.000 0.236 55 R C 2.330 178.657 176.300 0.045 0.000 1.137 55 R CA 1.401 57.501 56.100 -0.001 0.000 0.943 55 R CB -0.462 29.827 30.300 -0.018 0.000 0.846 55 R HN 0.308 nan 8.270 nan 0.000 0.431 56 L N -0.997 120.249 121.223 0.039 0.000 2.017 56 L HA -0.212 4.129 4.340 0.001 0.000 0.208 56 L C 2.393 179.418 176.870 0.258 0.000 1.073 56 L CA 1.136 56.046 54.840 0.117 0.000 0.745 56 L CB -0.537 41.585 42.059 0.105 0.000 0.894 56 L HN 0.312 nan 8.230 nan 0.000 0.432 57 W N 0.113 121.415 121.300 0.004 0.000 2.342 57 W HA -0.155 4.505 4.660 0.001 0.000 0.297 57 W C 2.614 179.142 176.519 0.014 0.000 1.213 57 W CA 1.144 58.494 57.345 0.010 0.000 1.251 57 W CB -0.888 28.577 29.460 0.009 0.000 1.136 57 W HN 0.162 nan 8.180 nan 0.000 0.526 58 A N -0.094 122.870 122.820 0.241 0.000 1.850 58 A HA -0.095 4.226 4.320 0.001 0.000 0.212 58 A C 1.784 179.426 177.584 0.097 0.000 1.208 58 A CA 1.664 53.785 52.037 0.139 0.000 0.609 58 A CB -0.788 18.275 19.000 0.105 0.000 0.860 58 A HN 0.081 nan 8.150 nan 0.000 0.448 59 D N -0.819 119.632 120.400 0.085 0.000 2.117 59 D HA -0.084 4.557 4.640 0.001 0.000 0.198 59 D C 2.091 178.428 176.300 0.060 0.000 0.982 59 D CA 1.348 55.384 54.000 0.060 0.000 0.828 59 D CB -0.180 40.648 40.800 0.046 0.000 0.967 59 D HN 0.474 nan 8.370 nan 0.000 0.464 60 R N 0.176 120.723 120.500 0.077 0.000 2.072 60 R HA 0.003 4.344 4.340 0.001 0.000 0.214 60 R C 1.694 178.033 176.300 0.065 0.000 1.168 60 R CA 0.415 56.556 56.100 0.068 0.000 1.020 60 R CB 0.322 30.666 30.300 0.073 0.000 0.914 60 R HN -0.122 nan 8.270 nan 0.000 0.449 61 E N 0.021 120.272 120.200 0.086 0.000 2.204 61 E HA -0.019 4.332 4.350 0.001 0.000 0.194 61 E C 0.904 177.518 176.600 0.024 0.000 0.989 61 E CA 1.049 57.474 56.400 0.042 0.000 0.824 61 E CB -0.108 29.598 29.700 0.010 0.000 0.756 61 E HN 0.655 nan 8.360 nan 0.000 0.477 62 G N 1.633 110.463 108.800 0.049 0.000 2.221 62 G HA2 -0.299 3.662 3.960 0.001 0.000 0.265 62 G HA3 -0.299 3.662 3.960 0.001 0.000 0.265 62 G C 0.226 175.148 174.900 0.036 0.000 1.041 62 G CA 0.353 45.479 45.100 0.044 0.000 0.807 62 G HN 0.188 nan 8.290 nan 0.000 0.502 63 L N -0.362 120.877 121.223 0.027 0.000 2.483 63 L HA 0.186 4.527 4.340 0.001 0.000 0.275 63 L C 1.376 178.278 176.870 0.054 0.000 1.220 63 L CA -0.198 54.648 54.840 0.009 0.000 0.833 63 L CB 0.315 42.345 42.059 -0.048 0.000 1.102 63 L HN 0.087 nan 8.230 nan 0.000 0.490 64 D N 1.007 121.452 120.400 0.076 0.000 2.216 64 D HA 0.084 4.725 4.640 0.001 0.000 0.208 64 D C 0.107 176.432 176.300 0.041 0.000 0.960 64 D CA 1.035 55.088 54.000 0.088 0.000 0.861 64 D CB 0.406 41.326 40.800 0.200 0.000 0.985 64 D HN 0.144 nan 8.370 nan 0.000 0.493 65 L N 0.580 121.838 121.223 0.059 0.000 2.408 65 L HA 0.450 4.791 4.340 0.001 0.000 0.268 65 L C -1.570 175.338 176.870 0.065 0.000 0.986 65 L CA -0.532 54.330 54.840 0.037 0.000 0.820 65 L CB 2.296 44.372 42.059 0.030 0.000 1.303 65 L HN -0.215 nan 8.230 nan 0.000 0.411 66 I N 6.107 126.730 120.570 0.088 0.000 2.410 66 I HA 0.369 4.540 4.170 0.001 0.000 0.286 66 I C -1.011 175.178 176.117 0.119 0.000 1.009 66 I CA -0.471 60.931 61.300 0.170 0.000 1.111 66 I CB 1.663 39.813 38.000 0.251 0.000 1.262 66 I HN 0.446 nan 8.210 nan 0.000 0.443 67 L N 6.564 127.864 121.223 0.128 0.000 2.277 67 L HA 0.395 4.736 4.340 0.001 0.000 0.284 67 L C 0.471 177.412 176.870 0.118 0.000 1.028 67 L CA -0.480 54.408 54.840 0.080 0.000 0.835 67 L CB 1.370 43.450 42.059 0.035 0.000 1.215 67 L HN 0.607 nan 8.230 nan 0.000 0.425 68 T N -0.109 114.494 114.554 0.081 0.000 2.918 68 T HA 0.452 4.803 4.350 0.001 0.000 0.283 68 T C -0.293 174.440 174.700 0.054 0.000 1.001 68 T CA -0.851 61.289 62.100 0.067 0.000 1.041 68 T CB 1.574 70.456 68.868 0.024 0.000 1.028 68 T HN 0.659 nan 8.240 nan 0.000 0.511 69 N N 0.159 118.892 118.700 0.056 0.000 2.336 69 N HA 0.547 5.288 4.740 0.001 0.000 0.290 69 N C -0.134 175.400 175.510 0.040 0.000 1.058 69 N CA -0.505 52.574 53.050 0.047 0.000 0.865 69 N CB 1.854 40.379 38.487 0.063 0.000 1.581 69 N HN 1.413 nan 8.380 nan 0.000 0.480 70 G N -0.064 108.753 108.800 0.028 0.000 2.662 70 G HA2 0.369 4.330 3.960 0.001 0.000 0.686 70 G HA3 0.369 4.330 3.960 0.001 0.000 0.686 70 G C 0.505 175.414 174.900 0.015 0.000 1.271 70 G CA 0.106 45.220 45.100 0.024 0.000 0.816 70 G HN 1.747 nan 8.290 nan 0.000 0.608 71 G N -1.303 107.505 108.800 0.012 0.000 2.160 71 G HA2 0.096 4.057 3.960 0.001 0.000 0.251 71 G HA3 0.096 4.057 3.960 0.001 0.000 0.251 71 G C 1.147 176.048 174.900 0.001 0.000 1.008 71 G CA 1.749 46.852 45.100 0.006 0.000 0.724 71 G HN 2.629 nan 8.290 nan 0.000 0.514 72 T N -2.473 112.083 114.554 0.003 0.000 3.044 72 T HA 0.560 4.911 4.350 0.001 0.000 0.260 72 T C 1.503 176.204 174.700 0.001 0.000 1.019 72 T CA 1.014 63.114 62.100 0.001 0.000 0.921 72 T CB 0.932 69.801 68.868 0.002 0.000 1.053 72 T HN 1.257 nan 8.240 nan 0.000 0.533 73 G N 1.486 110.287 108.800 0.002 0.000 2.570 73 G HA2 0.462 4.423 3.960 0.001 0.000 0.276 73 G HA3 0.462 4.423 3.960 0.001 0.000 0.276 73 G C 0.272 175.172 174.900 -0.000 0.000 1.346 73 G CA -0.692 44.408 45.100 0.001 0.000 1.034 73 G HN 0.276 nan 8.290 nan 0.000 0.512 74 L N 0.608 121.831 121.223 -0.000 0.000 2.611 74 L HA 0.345 4.686 4.340 0.001 0.000 0.229 74 L C 1.775 178.644 176.870 -0.002 0.000 1.137 74 L CA 0.139 54.978 54.840 -0.001 0.000 0.901 74 L CB -0.635 41.424 42.059 -0.001 0.000 1.098 74 L HN 0.482 nan 8.230 nan 0.000 0.456 75 A N -0.057 122.762 122.820 -0.001 0.000 2.388 75 A HA 0.440 4.761 4.320 0.001 0.000 0.257 75 A C -1.270 176.312 177.584 -0.003 0.000 1.095 75 A CA -0.912 51.124 52.037 -0.001 0.000 0.791 75 A CB 0.073 19.073 19.000 0.000 0.000 1.029 75 A HN 0.076 nan 8.150 nan 0.000 0.489 76 P HA -0.150 nan 4.420 nan 0.000 0.220 76 P C 1.394 178.689 177.300 -0.008 0.000 1.144 76 P CA 1.256 64.352 63.100 -0.006 0.000 0.800 76 P CB 0.186 31.882 31.700 -0.006 0.000 0.772 77 R N -0.617 119.879 120.500 -0.007 0.000 2.223 77 R HA 0.021 4.361 4.340 0.001 0.000 0.198 77 R C -0.026 176.269 176.300 -0.008 0.000 0.984 77 R CA 0.227 56.321 56.100 -0.009 0.000 1.018 77 R CB -0.025 30.271 30.300 -0.006 0.000 0.945 77 R HN 0.043 nan 8.270 nan 0.000 0.479 78 D N 1.575 121.972 120.400 -0.005 0.000 2.367 78 D HA 0.016 4.657 4.640 0.001 0.000 0.255 78 D C -0.000 176.295 176.300 -0.009 0.000 1.300 78 D CA 0.424 54.421 54.000 -0.005 0.000 0.959 78 D CB 0.784 41.583 40.800 -0.002 0.000 1.064 78 D HN 0.207 nan 8.370 nan 0.000 0.509 79 R N 0.903 121.396 120.500 -0.012 0.000 2.629 79 R HA 0.088 4.429 4.340 0.001 0.000 0.408 79 R C 1.191 177.480 176.300 -0.019 0.000 1.057 79 R CA -0.158 55.932 56.100 -0.016 0.000 1.119 79 R CB 0.515 30.803 30.300 -0.020 0.000 1.403 79 R HN 0.157 nan 8.270 nan 0.000 0.576 80 T N 1.631 116.176 114.554 -0.016 0.000 2.720 80 T HA -0.074 4.277 4.350 0.001 0.000 0.268 80 T C -1.106 173.584 174.700 -0.017 0.000 1.037 80 T CA 1.241 63.330 62.100 -0.018 0.000 1.144 80 T CB -0.506 68.355 68.868 -0.012 0.000 0.864 80 T HN 0.163 nan 8.240 nan 0.000 0.444 81 P HA -0.011 nan 4.420 nan 0.000 0.215 81 P C 1.345 178.638 177.300 -0.013 0.000 1.157 81 P CA 1.053 64.147 63.100 -0.010 0.000 0.863 81 P CB 0.011 31.706 31.700 -0.008 0.000 0.787 82 E N -0.247 119.945 120.200 -0.014 0.000 2.051 82 E HA -0.153 4.197 4.350 0.001 0.000 0.192 82 E C 2.134 178.723 176.600 -0.019 0.000 0.991 82 E CA 1.595 57.986 56.400 -0.015 0.000 0.799 82 E CB -1.098 28.593 29.700 -0.015 0.000 0.748 82 E HN 0.112 nan 8.360 nan 0.000 0.449 83 A N 0.314 123.120 122.820 -0.024 0.000 1.902 83 A HA -0.210 4.111 4.320 0.001 0.000 0.217 83 A C 2.360 179.927 177.584 -0.029 0.000 1.181 83 A CA 2.093 54.112 52.037 -0.030 0.000 0.623 83 A CB -1.002 17.974 19.000 -0.039 0.000 0.818 83 A HN 0.265 nan 8.150 nan 0.000 0.443 84 T N -0.293 114.246 114.554 -0.025 0.000 2.701 84 T HA -0.125 4.226 4.350 0.001 0.000 0.263 84 T C 2.046 176.738 174.700 -0.013 0.000 1.040 84 T CA 1.405 63.493 62.100 -0.019 0.000 1.147 84 T CB -0.267 68.593 68.868 -0.014 0.000 0.865 84 T HN 0.504 nan 8.240 nan 0.000 0.426 85 R N 1.148 121.641 120.500 -0.012 0.000 2.103 85 R HA -0.133 4.208 4.340 0.001 0.000 0.242 85 R C 2.389 178.684 176.300 -0.009 0.000 1.142 85 R CA 1.572 57.667 56.100 -0.009 0.000 0.960 85 R CB -0.337 29.958 30.300 -0.008 0.000 0.858 85 R HN 0.560 nan 8.270 nan 0.000 0.439 86 E N 0.358 120.551 120.200 -0.012 0.000 2.333 86 E HA -0.135 4.216 4.350 0.001 0.000 0.198 86 E C 1.507 178.100 176.600 -0.011 0.000 1.007 86 E CA 0.713 57.105 56.400 -0.012 0.000 0.845 86 E CB 0.076 29.766 29.700 -0.016 0.000 0.766 86 E HN 0.355 nan 8.360 nan 0.000 0.507 87 L N 0.328 121.544 121.223 -0.011 0.000 2.664 87 L HA 0.189 4.529 4.340 0.001 0.000 0.233 87 L C 0.358 177.227 176.870 -0.001 0.000 1.113 87 L CA -0.241 54.594 54.840 -0.008 0.000 0.896 87 L CB 0.331 42.383 42.059 -0.012 0.000 1.163 87 L HN 0.022 nan 8.230 nan 0.000 0.497 88 L N 0.258 121.480 121.223 -0.002 0.000 2.371 88 L HA 0.128 4.469 4.340 0.001 0.000 0.272 88 L C 0.806 177.677 176.870 0.002 0.000 1.124 88 L CA -0.365 54.475 54.840 0.001 0.000 0.816 88 L CB 0.819 42.878 42.059 0.000 0.000 1.129 88 L HN 0.021 nan 8.230 nan 0.000 0.448 89 D N 1.361 121.763 120.400 0.004 0.000 2.213 89 D HA 0.016 4.656 4.640 0.001 0.000 0.205 89 D C 0.474 176.776 176.300 0.002 0.000 0.961 89 D CA 0.854 54.856 54.000 0.004 0.000 0.853 89 D CB 0.393 41.197 40.800 0.005 0.000 0.967 89 D HN 0.539 nan 8.370 nan 0.000 0.496 90 R N -0.329 120.172 120.500 0.002 0.000 2.664 90 R HA 0.517 4.858 4.340 0.001 0.000 0.266 90 R C -1.113 175.187 176.300 -0.000 0.000 1.046 90 R CA -0.761 55.339 56.100 0.001 0.000 0.885 90 R CB 1.672 31.973 30.300 0.002 0.000 1.254 90 R HN -0.255 nan 8.270 nan 0.000 0.465 91 E N 0.794 120.993 120.200 -0.000 0.000 2.232 91 E HA 0.437 4.787 4.350 0.001 0.000 0.265 91 E C -0.851 175.748 176.600 -0.001 0.000 1.001 91 E CA -1.261 55.139 56.400 -0.001 0.000 0.870 91 E CB 2.559 32.258 29.700 -0.002 0.000 1.175 91 E HN 0.294 nan 8.360 nan 0.000 0.407 92 V N 3.518 123.430 119.914 -0.003 0.000 2.313 92 V HA 0.114 4.235 4.120 0.001 0.000 0.262 92 V C -1.646 174.447 176.094 -0.002 0.000 1.011 92 V CA -1.059 61.239 62.300 -0.002 0.000 0.858 92 V CB 0.706 32.525 31.823 -0.006 0.000 1.104 92 V HN 0.614 nan 8.190 nan 0.000 0.456 93 P HA -0.182 nan 4.420 nan 0.000 0.217 93 P C 1.725 179.024 177.300 -0.001 0.000 1.148 93 P CA 1.803 64.902 63.100 -0.001 0.000 0.828 93 P CB 0.336 32.036 31.700 0.000 0.000 0.783 94 G N 0.363 109.164 108.800 0.001 0.000 2.450 94 G HA2 -0.211 3.750 3.960 0.001 0.000 0.220 94 G HA3 -0.211 3.750 3.960 0.001 0.000 0.220 94 G C 1.700 176.599 174.900 -0.002 0.000 1.130 94 G CA 0.490 45.591 45.100 0.001 0.000 0.760 94 G HN 0.264 nan 8.290 nan 0.000 0.557 95 L N 0.303 121.523 121.223 -0.004 0.000 2.179 95 L HA 0.084 4.425 4.340 0.001 0.000 0.208 95 L C 3.334 180.198 176.870 -0.009 0.000 1.096 95 L CA 0.712 55.547 54.840 -0.009 0.000 0.779 95 L CB -0.294 41.756 42.059 -0.014 0.000 0.922 95 L HN 0.297 nan 8.230 nan 0.000 0.443 96 A N 0.220 123.036 122.820 -0.007 0.000 1.930 96 A HA -0.198 4.123 4.320 0.001 0.000 0.217 96 A C 2.131 179.712 177.584 -0.005 0.000 1.175 96 A CA 1.483 53.516 52.037 -0.006 0.000 0.627 96 A CB -0.313 18.684 19.000 -0.004 0.000 0.815 96 A HN 0.439 nan 8.150 nan 0.000 0.443 97 E N -0.028 120.170 120.200 -0.004 0.000 2.072 97 E HA -0.105 4.246 4.350 0.001 0.000 0.191 97 E C 1.916 178.514 176.600 -0.004 0.000 0.985 97 E CA 1.025 57.423 56.400 -0.003 0.000 0.801 97 E CB -0.290 29.409 29.700 -0.001 0.000 0.750 97 E HN 0.602 nan 8.360 nan 0.000 0.452 98 L N 0.354 121.575 121.223 -0.005 0.000 2.046 98 L HA -0.180 4.161 4.340 0.001 0.000 0.208 98 L C 2.529 179.395 176.870 -0.007 0.000 1.077 98 L CA 1.057 55.894 54.840 -0.006 0.000 0.747 98 L CB -0.336 41.719 42.059 -0.007 0.000 0.896 98 L HN 0.239 nan 8.230 nan 0.000 0.432 99 M N -1.044 118.551 119.600 -0.009 0.000 2.460 99 M HA -0.150 4.330 4.480 0.001 0.000 0.263 99 M C 1.853 178.149 176.300 -0.006 0.000 1.071 99 M CA 1.350 56.644 55.300 -0.009 0.000 1.096 99 M CB -0.222 32.371 32.600 -0.010 0.000 1.408 99 M HN 0.148 nan 8.290 nan 0.000 0.463 100 R N 0.337 120.834 120.500 -0.005 0.000 2.317 100 R HA 0.208 4.548 4.340 0.001 0.000 0.208 100 R C 0.428 176.727 176.300 -0.003 0.000 0.914 100 R CA -0.018 56.080 56.100 -0.003 0.000 1.060 100 R CB 0.075 30.373 30.300 -0.003 0.000 1.015 100 R HN 0.372 nan 8.270 nan 0.000 0.498 101 L N 0.643 121.864 121.223 -0.003 0.000 3.737 101 L HA -0.205 4.135 4.340 0.001 0.000 0.418 101 L C -0.273 176.596 176.870 -0.002 0.000 1.216 101 L CA -0.039 54.799 54.840 -0.003 0.000 0.915 101 L CB -1.987 40.071 42.059 -0.002 0.000 1.834 101 L HN -0.079 nan 8.230 nan 0.000 0.943 102 V N 0.722 120.635 119.914 -0.001 0.000 2.557 102 V HA 0.254 4.375 4.120 0.001 0.000 0.301 102 V C 1.788 177.882 176.094 -0.000 0.000 1.026 102 V CA 1.373 63.673 62.300 -0.001 0.000 1.137 102 V CB 0.801 32.623 31.823 -0.001 0.000 0.917 102 V HN 0.787 nan 8.190 nan 0.000 0.484 103 G N 3.832 112.632 108.800 0.000 0.000 2.184 103 G HA2 -0.277 3.684 3.960 0.001 0.000 0.264 103 G HA3 -0.277 3.684 3.960 0.001 0.000 0.264 103 G C 0.517 175.418 174.900 0.001 0.000 0.975 103 G CA 0.527 45.628 45.100 0.000 0.000 0.642 103 G HN 0.657 nan 8.290 nan 0.000 0.536 104 L N -0.062 121.162 121.223 0.000 0.000 2.529 104 L HA 0.190 4.530 4.340 0.001 0.000 0.223 104 L C 1.782 178.652 176.870 0.001 0.000 1.113 104 L CA 0.431 55.272 54.840 0.001 0.000 0.861 104 L CB -0.057 42.003 42.059 0.000 0.000 1.012 104 L HN 0.538 nan 8.230 nan 0.000 0.461 105 R N -0.301 120.199 120.500 0.000 0.000 3.225 105 R HA -0.269 4.072 4.340 0.001 0.000 0.245 105 R C 0.498 176.799 176.300 0.000 0.000 0.928 105 R CA 0.898 56.999 56.100 0.000 0.000 0.632 105 R CB -2.062 28.238 30.300 0.001 0.000 1.038 105 R HN 0.333 nan 8.270 nan 0.000 0.461 106 K N -0.086 120.314 120.400 0.000 0.000 2.267 106 K HA 0.121 4.442 4.320 0.001 0.000 0.213 106 K C -0.188 176.411 176.600 -0.000 0.000 1.060 106 K CA 1.184 57.471 56.287 -0.000 0.000 0.935 106 K CB 0.805 33.304 32.500 -0.001 0.000 1.096 106 K HN 0.300 nan 8.250 nan 0.000 0.468 107 T N 2.186 116.739 114.554 -0.001 0.000 3.089 107 T HA 0.211 4.562 4.350 0.001 0.000 0.340 107 T C -2.443 172.257 174.700 -0.001 0.000 1.008 107 T CA -1.108 60.991 62.100 -0.001 0.000 1.096 107 T CB 1.827 70.694 68.868 -0.001 0.000 1.024 107 T HN -0.049 nan 8.240 nan 0.000 0.477 108 P HA -0.145 nan 4.420 nan 0.000 0.216 108 P C 1.640 178.940 177.300 -0.000 0.000 1.157 108 P CA 0.911 64.011 63.100 -0.000 0.000 0.880 108 P CB 0.088 31.788 31.700 -0.000 0.000 0.791 109 M N -1.015 118.585 119.600 -0.000 0.000 2.346 109 M HA -0.078 4.402 4.480 0.001 0.000 0.263 109 M C 1.851 178.151 176.300 -0.000 0.000 1.064 109 M CA 1.222 56.522 55.300 0.000 0.000 1.083 109 M CB -1.345 31.256 32.600 0.000 0.000 1.399 109 M HN -0.142 nan 8.290 nan 0.000 0.435 110 A N -0.704 122.116 122.820 -0.001 0.000 2.076 110 A HA 0.003 4.324 4.320 0.001 0.000 0.220 110 A C 2.253 179.836 177.584 -0.001 0.000 1.160 110 A CA 1.620 53.657 52.037 -0.001 0.000 0.653 110 A CB -1.036 17.962 19.000 -0.002 0.000 0.801 110 A HN 0.521 nan 8.150 nan 0.000 0.455 111 A N -0.507 122.312 122.820 -0.001 0.000 2.121 111 A HA 0.121 4.441 4.320 0.001 0.000 0.218 111 A C 1.826 179.409 177.584 -0.001 0.000 1.154 111 A CA 0.979 53.016 52.037 -0.001 0.000 0.679 111 A CB -0.426 18.573 19.000 -0.001 0.000 0.795 111 A HN 0.490 nan 8.150 nan 0.000 0.458 112 L N -0.350 120.873 121.223 -0.001 0.000 2.554 112 L HA 0.054 4.395 4.340 0.001 0.000 0.226 112 L C 1.243 178.112 176.870 -0.001 0.000 1.137 112 L CA 0.004 54.844 54.840 -0.001 0.000 0.863 112 L CB -0.206 41.853 42.059 -0.000 0.000 0.985 112 L HN 0.346 nan 8.230 nan 0.000 0.451 113 S N 0.585 116.285 115.700 -0.001 0.000 2.531 113 S HA 0.126 4.597 4.470 0.001 0.000 0.279 113 S C 1.095 175.694 174.600 -0.001 0.000 1.305 113 S CA -0.328 57.871 58.200 -0.001 0.000 1.058 113 S CB 0.494 63.694 63.200 -0.001 0.000 0.899 113 S HN 0.290 nan 8.310 nan 0.000 0.493 114 R N 3.307 123.806 120.500 -0.002 0.000 2.388 114 R HA 0.186 4.527 4.340 0.001 0.000 0.247 114 R C 1.180 177.478 176.300 -0.003 0.000 0.931 114 R CA -0.022 56.077 56.100 -0.003 0.000 1.082 114 R CB 0.078 30.376 30.300 -0.003 0.000 1.135 114 R HN 0.672 nan 8.270 nan 0.000 0.525 115 G N 1.282 110.081 108.800 -0.002 0.000 2.414 115 G HA2 0.223 4.184 3.960 0.001 0.000 0.236 115 G HA3 0.223 4.184 3.960 0.001 0.000 0.236 115 G C 0.355 175.253 174.900 -0.004 0.000 1.293 115 G CA -0.273 44.826 45.100 -0.003 0.000 0.869 115 G HN 0.082 nan 8.290 nan 0.000 0.556 116 V N 0.032 119.944 119.914 -0.004 0.000 3.193 116 V HA 0.980 5.101 4.120 0.001 0.000 0.320 116 V C 0.258 176.349 176.094 -0.004 0.000 1.112 116 V CA -0.705 61.593 62.300 -0.004 0.000 1.026 116 V CB 1.603 33.423 31.823 -0.004 0.000 1.128 116 V HN 1.526 nan 8.190 nan 0.000 0.452 117 A N -0.088 122.729 122.820 -0.005 0.000 2.455 117 A HA 1.036 5.357 4.320 0.001 0.000 0.300 117 A C -0.116 177.465 177.584 -0.005 0.000 1.040 117 A CA 0.045 52.078 52.037 -0.006 0.000 0.697 117 A CB 1.435 20.429 19.000 -0.010 0.000 1.265 117 A HN 2.256 nan 8.150 nan 0.000 0.407 118 G N -0.673 108.124 108.800 -0.005 0.000 2.488 118 G HA2 0.597 4.558 3.960 0.001 0.000 0.301 118 G HA3 0.597 4.558 3.960 0.001 0.000 0.301 118 G C -1.869 173.030 174.900 -0.003 0.000 1.339 118 G CA -0.236 44.862 45.100 -0.004 0.000 0.803 118 G HN 1.237 nan 8.290 nan 0.000 0.482 119 V N 0.243 120.156 119.914 -0.001 0.000 2.680 119 V HA 0.787 4.908 4.120 0.001 0.000 0.309 119 V C -0.057 176.042 176.094 0.007 0.000 1.052 119 V CA -0.813 61.487 62.300 0.001 0.000 0.908 119 V CB 1.824 33.644 31.823 -0.004 0.000 1.001 119 V HN 0.817 nan 8.190 nan 0.000 0.431 120 R N 2.286 122.794 120.500 0.014 0.000 2.483 120 R HA 0.589 4.930 4.340 0.001 0.000 0.303 120 R C 0.729 177.042 176.300 0.022 0.000 0.987 120 R CA 0.599 56.709 56.100 0.018 0.000 0.881 120 R CB 1.434 31.748 30.300 0.023 0.000 1.177 120 R HN 1.083 nan 8.270 nan 0.000 0.451 121 G N 3.874 112.685 108.800 0.019 0.000 2.634 121 G HA2 -0.381 3.579 3.960 0.001 0.000 0.318 121 G HA3 -0.381 3.579 3.960 0.001 0.000 0.318 121 G C 0.200 175.112 174.900 0.020 0.000 1.207 121 G CA 0.414 45.527 45.100 0.021 0.000 0.987 121 G HN 0.633 nan 8.290 nan 0.000 0.547 122 R N 0.900 121.415 120.500 0.026 0.000 2.748 122 R HA 0.403 4.743 4.340 0.001 0.000 0.395 122 R C -0.613 175.702 176.300 0.025 0.000 1.128 122 R CA 0.230 56.344 56.100 0.023 0.000 1.042 122 R CB 0.795 31.114 30.300 0.031 0.000 1.392 122 R HN 0.354 nan 8.270 nan 0.000 0.582 123 T N 1.158 115.727 114.554 0.025 0.000 2.812 123 T HA 0.281 4.632 4.350 0.001 0.000 0.282 123 T C -1.034 173.675 174.700 0.015 0.000 0.990 123 T CA -0.555 61.563 62.100 0.031 0.000 0.960 123 T CB 1.945 70.849 68.868 0.061 0.000 0.948 123 T HN -0.004 nan 8.240 nan 0.000 0.438 124 L N 4.915 126.135 121.223 -0.005 0.000 2.292 124 L HA 0.648 4.989 4.340 0.001 0.000 0.284 124 L C -1.074 175.799 176.870 0.006 0.000 1.065 124 L CA -0.303 54.526 54.840 -0.018 0.000 0.806 124 L CB 0.232 42.254 42.059 -0.060 0.000 1.175 124 L HN 0.610 nan 8.230 nan 0.000 0.431 125 I N 6.035 126.611 120.570 0.010 0.000 2.436 125 I HA 0.375 4.546 4.170 0.001 0.000 0.289 125 I C -1.186 174.937 176.117 0.009 0.000 1.010 125 I CA -0.700 60.615 61.300 0.025 0.000 1.098 125 I CB 1.767 39.787 38.000 0.032 0.000 1.266 125 I HN 0.393 nan 8.210 nan 0.000 0.434 126 L N 6.197 127.426 121.223 0.010 0.000 2.385 126 L HA 0.446 4.786 4.340 0.001 0.000 0.273 126 L C -0.413 176.462 176.870 0.008 0.000 0.990 126 L CA -0.477 54.363 54.840 -0.000 0.000 0.821 126 L CB 1.678 43.727 42.059 -0.016 0.000 1.279 126 L HN 0.432 nan 8.230 nan 0.000 0.412 127 N N 4.343 123.045 118.700 0.003 0.000 2.462 127 N HA 0.454 5.195 4.740 0.001 0.000 0.242 127 N C -0.722 174.791 175.510 0.004 0.000 1.010 127 N CA -0.226 52.827 53.050 0.006 0.000 0.939 127 N CB 1.141 39.629 38.487 0.002 0.000 1.127 127 N HN 0.438 nan 8.380 nan 0.000 0.509 128 L N 2.840 124.068 121.223 0.008 0.000 2.399 128 L HA 0.502 4.843 4.340 0.001 0.000 0.265 128 L C -1.866 175.010 176.870 0.010 0.000 1.089 128 L CA -1.832 53.011 54.840 0.005 0.000 0.802 128 L CB 0.745 42.808 42.059 0.006 0.000 1.180 128 L HN 0.163 nan 8.230 nan 0.000 0.454 129 P HA 0.016 nan 4.420 nan 0.000 0.271 129 P C 0.380 177.689 177.300 0.015 0.000 1.244 129 P CA -0.038 63.067 63.100 0.009 0.000 0.793 129 P CB 0.551 32.254 31.700 0.005 0.000 0.984 130 G N -0.683 108.127 108.800 0.017 0.000 2.683 130 G HA2 -0.012 3.948 3.960 0.001 0.000 0.213 130 G HA3 -0.012 3.948 3.960 0.001 0.000 0.213 130 G C 0.358 175.272 174.900 0.024 0.000 1.142 130 G CA 0.238 45.353 45.100 0.024 0.000 0.793 130 G HN 0.605 nan 8.290 nan 0.000 0.534 131 S N 0.207 115.916 115.700 0.016 0.000 2.610 131 S HA 0.434 4.904 4.470 0.001 0.000 0.273 131 S C -1.570 173.036 174.600 0.010 0.000 1.274 131 S CA -1.130 57.078 58.200 0.013 0.000 1.023 131 S CB 2.380 65.585 63.200 0.008 0.000 0.962 131 S HN -0.119 nan 8.310 nan 0.000 0.523 132 P HA -0.136 nan 4.420 nan 0.000 0.215 132 P C 1.455 178.752 177.300 -0.005 0.000 1.157 132 P CA 1.285 64.385 63.100 -0.000 0.000 0.874 132 P CB 0.074 31.771 31.700 -0.005 0.000 0.790 133 K N -0.417 119.981 120.400 -0.003 0.000 2.026 133 K HA -0.098 4.223 4.320 0.001 0.000 0.208 133 K C 2.219 178.817 176.600 -0.004 0.000 1.048 133 K CA 1.887 58.171 56.287 -0.005 0.000 0.929 133 K CB -1.079 31.419 32.500 -0.003 0.000 0.713 133 K HN 0.065 nan 8.250 nan 0.000 0.439 134 G N 0.468 109.268 108.800 -0.001 0.000 2.421 134 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 134 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 134 G C 1.610 176.508 174.900 -0.003 0.000 1.171 134 G CA 0.944 46.043 45.100 -0.001 0.000 0.775 134 G HN 0.453 nan 8.290 nan 0.000 0.543 135 A N 0.592 123.412 122.820 -0.001 0.000 1.902 135 A HA -0.037 4.284 4.320 0.001 0.000 0.217 135 A C 2.324 179.900 177.584 -0.013 0.000 1.181 135 A CA 1.925 53.960 52.037 -0.003 0.000 0.623 135 A CB -0.484 18.520 19.000 0.006 0.000 0.818 135 A HN 0.374 nan 8.150 nan 0.000 0.443 136 R N -0.154 120.337 120.500 -0.015 0.000 2.070 136 R HA -0.173 4.168 4.340 0.001 0.000 0.233 136 R C 2.060 178.348 176.300 -0.019 0.000 1.137 136 R CA 1.910 57.998 56.100 -0.021 0.000 0.945 136 R CB -0.323 29.966 30.300 -0.019 0.000 0.845 136 R HN 0.680 nan 8.270 nan 0.000 0.430 137 E N -0.282 119.910 120.200 -0.013 0.000 2.106 137 E HA -0.123 4.228 4.350 0.001 0.000 0.192 137 E C 2.067 178.659 176.600 -0.013 0.000 0.984 137 E CA 1.512 57.906 56.400 -0.011 0.000 0.806 137 E CB 0.057 29.753 29.700 -0.007 0.000 0.750 137 E HN 0.305 nan 8.360 nan 0.000 0.458 138 S N 0.967 116.659 115.700 -0.014 0.000 2.368 138 S HA -0.121 4.349 4.470 0.001 0.000 0.224 138 S C 1.879 176.465 174.600 -0.025 0.000 1.029 138 S CA 0.589 58.779 58.200 -0.016 0.000 0.988 138 S CB -0.122 63.070 63.200 -0.013 0.000 0.838 138 S HN 0.123 nan 8.310 nan 0.000 0.462 139 L N 2.106 123.309 121.223 -0.033 0.000 2.109 139 L HA 0.026 4.367 4.340 0.001 0.000 0.207 139 L C 1.978 178.819 176.870 -0.049 0.000 1.086 139 L CA 1.704 56.512 54.840 -0.054 0.000 0.760 139 L CB -0.649 41.367 42.059 -0.072 0.000 0.910 139 L HN 0.234 nan 8.230 nan 0.000 0.437 140 E N -0.550 119.631 120.200 -0.033 0.000 2.204 140 E HA -0.176 4.175 4.350 0.001 0.000 0.195 140 E C 2.128 178.722 176.600 -0.011 0.000 0.990 140 E CA 0.910 57.298 56.400 -0.019 0.000 0.821 140 E CB -0.213 29.480 29.700 -0.011 0.000 0.750 140 E HN 0.638 nan 8.360 nan 0.000 0.477 141 A N 1.135 123.947 122.820 -0.013 0.000 1.930 141 A HA -0.123 4.198 4.320 0.001 0.000 0.217 141 A C 2.453 180.031 177.584 -0.009 0.000 1.175 141 A CA 1.485 53.517 52.037 -0.008 0.000 0.627 141 A CB -0.456 18.539 19.000 -0.009 0.000 0.815 141 A HN 0.241 nan 8.150 nan 0.000 0.443 142 V N -3.065 116.838 119.914 -0.019 0.000 3.174 142 V HA 0.044 4.165 4.120 0.001 0.000 0.254 142 V C 2.080 178.164 176.094 -0.016 0.000 1.120 142 V CA 1.056 63.343 62.300 -0.021 0.000 1.114 142 V CB -0.684 31.119 31.823 -0.034 0.000 0.756 142 V HN 0.250 nan 8.190 nan 0.000 0.467 143 L N 1.708 122.921 121.223 -0.016 0.000 2.034 143 L HA -0.071 4.270 4.340 0.001 0.000 0.217 143 L C 0.072 176.969 176.870 0.045 0.000 1.077 143 L CA 2.773 57.620 54.840 0.011 0.000 0.769 143 L CB -1.743 40.325 42.059 0.016 0.000 0.890 143 L HN 0.299 nan 8.230 nan 0.000 0.435 144 P HA -0.125 nan 4.420 nan 0.000 0.219 144 P C 1.339 178.659 177.300 0.034 0.000 1.146 144 P CA 1.835 64.962 63.100 0.044 0.000 0.808 144 P CB -0.086 31.634 31.700 0.034 0.000 0.779 145 V N -5.418 114.506 119.914 0.016 0.000 3.528 145 V HA 0.190 4.311 4.120 0.001 0.000 0.294 145 V C 1.650 177.737 176.094 -0.012 0.000 1.404 145 V CA 0.006 62.316 62.300 0.016 0.000 1.065 145 V CB -0.762 31.071 31.823 0.016 0.000 0.904 145 V HN -0.087 nan 8.190 nan 0.000 0.435 146 L N 1.616 122.823 121.223 -0.026 0.000 2.027 146 L HA 0.167 4.508 4.340 0.001 0.000 0.206 146 L C -0.085 176.669 176.870 -0.192 0.000 1.074 146 L CA 2.358 57.169 54.840 -0.048 0.000 0.745 146 L CB -1.442 40.643 42.059 0.043 0.000 0.898 146 L HN 0.259 nan 8.230 nan 0.000 0.433 147 P HA -0.177 nan 4.420 nan 0.000 0.215 147 P C 1.294 178.100 177.300 -0.824 0.000 1.157 147 P CA 1.535 64.103 63.100 -0.886 0.000 0.863 147 P CB -0.069 30.615 31.700 -1.693 0.000 0.787 148 H N -0.123 118.660 119.070 -0.479 0.000 2.352 148 H HA -0.087 4.470 4.556 0.001 0.000 0.299 148 H C 1.826 177.088 175.328 -0.111 0.000 1.097 148 H CA 2.002 58.005 56.048 -0.075 0.000 1.311 148 H CB -0.699 29.105 29.762 0.069 0.000 1.377 148 H HN -0.048 nan 8.280 nan 0.000 0.504 149 A N 0.451 123.209 122.820 -0.103 0.000 1.883 149 A HA -0.139 4.182 4.320 0.001 0.000 0.217 149 A C 2.522 179.946 177.584 -0.266 0.000 1.186 149 A CA 1.692 53.647 52.037 -0.136 0.000 0.624 149 A CB -0.947 17.997 19.000 -0.093 0.000 0.822 149 A HN 0.476 nan 8.150 nan 0.000 0.444 150 L N 0.493 121.434 121.223 -0.470 0.000 2.083 150 L HA -0.188 4.153 4.340 0.001 0.000 0.209 150 L C 3.041 179.600 176.870 -0.518 0.000 1.083 150 L CA 1.522 55.938 54.840 -0.707 0.000 0.752 150 L CB -0.482 40.654 42.059 -1.538 0.000 0.899 150 L HN 0.631 nan 8.230 nan 0.000 0.433 151 S N 0.062 115.559 115.700 -0.337 0.000 2.382 151 S HA -0.178 4.293 4.470 0.001 0.000 0.228 151 S C 1.931 176.525 174.600 -0.010 0.000 1.027 151 S CA 1.050 59.299 58.200 0.081 0.000 0.991 151 S CB -0.681 62.694 63.200 0.293 0.000 0.823 151 S HN 0.374 nan 8.310 nan 0.000 0.469 152 L N 0.768 121.914 121.223 -0.129 0.000 2.072 152 L HA 0.008 4.348 4.340 0.001 0.000 0.205 152 L C 2.750 179.588 176.870 -0.054 0.000 1.079 152 L CA 0.842 55.625 54.840 -0.094 0.000 0.752 152 L CB -0.601 41.380 42.059 -0.129 0.000 0.906 152 L HN 0.246 nan 8.230 nan 0.000 0.436 153 V N -0.208 119.659 119.914 -0.079 0.000 2.358 153 V HA -0.229 3.892 4.120 0.001 0.000 0.246 153 V C 2.624 178.707 176.094 -0.018 0.000 1.047 153 V CA 2.346 64.615 62.300 -0.051 0.000 1.035 153 V CB -0.690 31.087 31.823 -0.076 0.000 0.658 153 V HN 0.665 nan 8.190 nan 0.000 0.452 154 T N -3.192 111.357 114.554 -0.007 0.000 3.051 154 T HA 0.262 4.613 4.350 0.001 0.000 0.255 154 T C 1.627 176.376 174.700 0.082 0.000 1.085 154 T CA 1.005 63.139 62.100 0.056 0.000 1.109 154 T CB 0.598 69.540 68.868 0.124 0.000 0.921 154 T HN 0.959 nan 8.240 nan 0.000 0.488 155 G N 1.572 110.420 108.800 0.079 0.000 2.162 155 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 155 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 155 G C -0.069 174.901 174.900 0.116 0.000 0.976 155 G CA 0.353 45.501 45.100 0.079 0.000 0.655 155 G HN 0.690 nan 8.290 nan 0.000 0.533 156 K N 1.253 121.772 120.400 0.197 0.000 2.110 156 K HA 0.546 4.867 4.320 0.001 0.000 0.263 156 K C -2.100 174.656 176.600 0.260 0.000 0.975 156 K CA -1.712 54.695 56.287 0.200 0.000 0.895 156 K CB 2.020 34.647 32.500 0.212 0.000 1.060 156 K HN 0.130 nan 8.250 nan 0.000 0.448 157 P HA 0.296 nan 4.420 nan 0.000 0.280 157 P C -1.148 176.214 177.300 0.103 0.000 1.272 157 P CA -0.489 62.693 63.100 0.136 0.000 0.819 157 P CB 0.713 32.419 31.700 0.009 0.000 1.122 158 W N -1.324 119.902 121.300 -0.123 0.000 3.213 158 W HA 0.497 5.158 4.660 0.001 0.000 0.318 158 W C -1.647 174.808 176.519 -0.106 0.000 1.248 158 W CA -0.996 56.223 57.345 -0.210 0.000 1.187 158 W CB 0.718 30.074 29.460 -0.174 0.000 1.403 158 W HN 0.195 nan 8.180 nan 0.000 0.556 159 K N 1.729 122.078 120.400 -0.084 0.000 2.110 159 K HA 0.387 4.708 4.320 0.001 0.000 0.263 159 K C -0.318 176.186 176.600 -0.160 0.000 0.975 159 K CA -0.634 55.530 56.287 -0.204 0.000 0.895 159 K CB 2.062 34.500 32.500 -0.104 0.000 1.060 159 K HN 0.329 nan 8.250 nan 0.000 0.448 160 E N 0.875 120.908 120.200 -0.279 0.000 2.166 160 E HA 0.518 4.869 4.350 0.001 0.000 0.275 160 E C -0.093 176.486 176.600 -0.035 0.000 0.941 160 E CA -0.740 55.576 56.400 -0.140 0.000 0.784 160 E CB 1.723 31.258 29.700 -0.276 0.000 1.115 160 E HN 0.800 nan 8.360 nan 0.000 0.399 161 G N 0.000 108.826 108.800 0.044 0.000 5.446 161 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 161 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 161 G CA 0.000 45.118 45.100 0.030 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925