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 1z83_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMEEKLKKTN IIFVVGGPGS GKGTQCEKIV QKYGYTHLST GDLLRSEVSS DATA SEQUENCE GSARGKKLSE IMEKGQLVPL ETVLDMLRDA MVAKVNTSKG FLIDGYPREV DATA SEQUENCE QQGEEFERRI GQPTLLLYVD AGPETMTQRL LKRGETSGRV DDNEETIKKR DATA SEQUENCE LETYYKATEP VIAFYEKRGI VRKVNAEGSV DSVFSQVCTH LDALL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.003 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 1 M N 1.073 120.670 119.600 -0.006 0.000 2.213 1 M HA 0.016 4.495 4.480 -0.001 0.000 0.263 1 M C 2.000 178.294 176.300 -0.009 0.000 1.062 1 M CA 2.015 57.313 55.300 -0.003 0.000 1.105 1 M CB -1.728 30.868 32.600 -0.007 0.000 1.385 1 M HN 0.985 nan 8.290 nan 0.000 0.417 2 E N 0.975 121.163 120.200 -0.020 0.000 2.106 2 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 2 E C 1.754 178.344 176.600 -0.016 0.000 0.984 2 E CA 1.482 57.864 56.400 -0.030 0.000 0.806 2 E CB -0.074 29.604 29.700 -0.036 0.000 0.750 2 E HN 0.549 nan 8.360 nan 0.000 0.458 3 E N 0.283 120.479 120.200 -0.007 0.000 2.085 3 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 3 E C 2.063 178.669 176.600 0.009 0.000 0.994 3 E CA 1.331 57.732 56.400 0.001 0.000 0.801 3 E CB -0.086 29.615 29.700 0.001 0.000 0.743 3 E HN 0.243 nan 8.360 nan 0.000 0.453 4 K N 0.628 121.036 120.400 0.013 0.000 2.063 4 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 4 K C 2.246 178.875 176.600 0.048 0.000 1.048 4 K CA 0.960 57.263 56.287 0.027 0.000 0.928 4 K CB -0.183 32.334 32.500 0.030 0.000 0.713 4 K HN 0.106 nan 8.250 nan 0.000 0.442 5 L N 1.260 122.507 121.223 0.040 0.000 2.042 5 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 5 L C 2.230 179.125 176.870 0.042 0.000 1.076 5 L CA 1.440 56.306 54.840 0.043 0.000 0.749 5 L CB -0.321 41.716 42.059 -0.036 0.000 0.893 5 L HN 0.161 nan 8.230 nan 0.000 0.432 6 K N 0.448 120.861 120.400 0.021 0.000 2.288 6 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 6 K C 1.517 178.137 176.600 0.033 0.000 1.048 6 K CA 0.895 57.197 56.287 0.024 0.000 0.956 6 K CB 0.049 32.557 32.500 0.012 0.000 0.746 6 K HN 0.424 nan 8.250 nan 0.000 0.461 7 K N 0.151 120.573 120.400 0.035 0.000 2.397 7 K HA 0.117 4.436 4.320 -0.001 0.000 0.202 7 K C -0.327 176.294 176.600 0.036 0.000 1.022 7 K CA 0.018 56.324 56.287 0.031 0.000 1.141 7 K CB 0.612 33.124 32.500 0.020 0.000 0.857 7 K HN -0.233 nan 8.250 nan 0.000 0.514 8 T N 1.466 116.058 114.554 0.064 0.000 2.859 8 T HA 0.242 4.592 4.350 -0.001 0.000 0.281 8 T C -0.446 174.311 174.700 0.096 0.000 1.005 8 T CA -0.814 61.327 62.100 0.069 0.000 1.025 8 T CB 1.183 70.138 68.868 0.145 0.000 0.977 8 T HN 0.101 nan 8.240 nan 0.000 0.458 9 N N 2.011 120.745 118.700 0.058 0.000 2.492 9 N HA 0.271 5.010 4.740 -0.001 0.000 0.262 9 N C -0.673 174.952 175.510 0.191 0.000 1.202 9 N CA 0.104 53.219 53.050 0.108 0.000 0.926 9 N CB 0.392 38.973 38.487 0.158 0.000 1.078 9 N HN 0.510 nan 8.380 nan 0.000 0.454 10 I N 3.151 123.807 120.570 0.143 0.000 2.439 10 I HA 0.355 4.524 4.170 -0.001 0.000 0.285 10 I C -0.269 175.849 176.117 0.001 0.000 1.021 10 I CA -0.443 60.943 61.300 0.142 0.000 1.091 10 I CB 1.289 39.344 38.000 0.092 0.000 1.242 10 I HN 0.222 nan 8.210 nan 0.000 0.439 11 I N 6.240 126.880 120.570 0.116 0.000 2.354 11 I HA 0.311 4.480 4.170 -0.001 0.000 0.286 11 I C -0.698 175.515 176.117 0.160 0.000 1.007 11 I CA -0.615 60.718 61.300 0.055 0.000 1.167 11 I CB 0.928 38.985 38.000 0.096 0.000 1.320 11 I HN 0.291 nan 8.210 nan 0.000 0.458 12 F N 6.072 125.979 119.950 -0.073 0.000 2.472 12 F HA 0.198 4.724 4.527 -0.001 0.000 0.364 12 F C 0.443 176.231 175.800 -0.020 0.000 1.090 12 F CA -0.668 57.276 58.000 -0.092 0.000 1.188 12 F CB 0.743 39.614 39.000 -0.214 0.000 1.105 12 F HN 0.037 nan 8.300 nan 0.000 0.536 13 V N 5.560 125.596 119.914 0.203 0.000 2.350 13 V HA 0.459 4.578 4.120 -0.001 0.000 0.276 13 V C -0.064 176.105 176.094 0.125 0.000 1.028 13 V CA -0.608 61.781 62.300 0.148 0.000 0.860 13 V CB 1.353 33.258 31.823 0.137 0.000 0.990 13 V HN 0.455 nan 8.190 nan 0.000 0.453 14 V N 3.700 123.703 119.914 0.148 0.000 2.735 14 V HA 1.045 5.164 4.120 -0.001 0.000 0.310 14 V C 0.408 176.641 176.094 0.232 0.000 1.061 14 V CA 0.033 62.423 62.300 0.150 0.000 0.913 14 V CB 1.736 33.631 31.823 0.120 0.000 1.005 14 V HN 1.125 nan 8.190 nan 0.000 0.428 15 G N 1.826 110.741 108.800 0.191 0.000 2.325 15 G HA2 0.538 4.497 3.960 -0.001 0.000 0.297 15 G HA3 0.538 4.497 3.960 -0.001 0.000 0.297 15 G C -0.382 174.266 174.900 -0.420 0.000 1.448 15 G CA -0.077 45.061 45.100 0.064 0.000 0.838 15 G HN 1.043 nan 8.290 nan 0.000 0.579 16 G N -0.376 107.915 108.800 -0.849 0.000 2.653 16 G HA2 0.633 4.592 3.960 -0.001 0.000 0.265 16 G HA3 0.633 4.592 3.960 -0.001 0.000 0.265 16 G C -2.254 172.329 174.900 -0.529 0.000 1.237 16 G CA -0.994 43.343 45.100 -1.272 0.000 0.946 16 G HN 0.535 nan 8.290 nan 0.000 0.522 17 P HA 0.175 nan 4.420 nan 0.000 0.270 17 P C 0.686 177.905 177.300 -0.136 0.000 1.242 17 P CA 1.135 64.122 63.100 -0.189 0.000 0.768 17 P CB 0.737 32.358 31.700 -0.131 0.000 0.820 18 G N 3.433 112.176 108.800 -0.095 0.000 2.141 18 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.242 18 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.242 18 G C 1.016 175.876 174.900 -0.066 0.000 0.982 18 G CA 0.417 45.479 45.100 -0.064 0.000 0.662 18 G HN 0.560 nan 8.290 nan 0.000 0.527 19 S N -0.706 114.939 115.700 -0.093 0.000 2.474 19 S HA 0.356 4.825 4.470 -0.001 0.000 0.235 19 S C 2.172 176.748 174.600 -0.040 0.000 0.997 19 S CA 1.457 59.611 58.200 -0.076 0.000 0.949 19 S CB 0.087 63.228 63.200 -0.099 0.000 0.766 19 S HN 2.381 nan 8.310 nan 0.000 0.517 20 G N 1.116 109.896 108.800 -0.033 0.000 2.143 20 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.175 20 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.175 20 G C 0.616 175.509 174.900 -0.012 0.000 1.004 20 G CA 0.172 45.261 45.100 -0.019 0.000 0.671 20 G HN 0.460 nan 8.290 nan 0.000 0.512 21 K N 0.112 120.509 120.400 -0.005 0.000 2.009 21 K HA -0.061 4.258 4.320 -0.001 0.000 0.210 21 K C 2.790 179.381 176.600 -0.015 0.000 1.049 21 K CA 1.659 57.953 56.287 0.012 0.000 0.929 21 K CB -0.407 32.118 32.500 0.041 0.000 0.714 21 K HN 0.404 nan 8.250 nan 0.000 0.440 22 G N 0.757 109.557 108.800 0.000 0.000 2.446 22 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 22 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 22 G C 1.517 176.358 174.900 -0.098 0.000 1.168 22 G CA 1.506 46.587 45.100 -0.032 0.000 0.771 22 G HN 0.234 nan 8.290 nan 0.000 0.551 23 T N 0.869 115.387 114.554 -0.060 0.000 2.624 23 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 23 T C 2.505 177.140 174.700 -0.109 0.000 1.041 23 T CA 1.647 63.703 62.100 -0.074 0.000 1.159 23 T CB -0.204 68.635 68.868 -0.048 0.000 0.863 23 T HN 0.168 nan 8.240 nan 0.000 0.434 24 Q N 0.147 119.902 119.800 -0.075 0.000 2.079 24 Q HA -0.020 4.319 4.340 -0.001 0.000 0.200 24 Q C 2.792 178.743 176.000 -0.082 0.000 0.974 24 Q CA 0.937 56.713 55.803 -0.044 0.000 0.840 24 Q CB -1.145 27.621 28.738 0.047 0.000 0.898 24 Q HN 0.562 nan 8.270 nan 0.000 0.430 25 C N 1.450 120.656 119.300 -0.157 0.000 2.413 25 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 25 C C 2.412 177.258 174.990 -0.240 0.000 1.265 25 C CA 0.676 59.532 59.018 -0.272 0.000 1.752 25 C CB -0.609 26.695 27.740 -0.727 0.000 1.998 25 C HN 0.486 nan 8.230 nan 0.000 0.489 26 E N 0.950 121.013 120.200 -0.227 0.000 2.152 26 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 26 E C 2.189 178.704 176.600 -0.142 0.000 0.983 26 E CA 0.796 57.113 56.400 -0.138 0.000 0.818 26 E CB -0.354 29.286 29.700 -0.100 0.000 0.758 26 E HN 0.629 nan 8.360 nan 0.000 0.467 27 K N 0.662 120.911 120.400 -0.251 0.000 2.057 27 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 27 K C 2.344 178.849 176.600 -0.159 0.000 1.050 27 K CA 0.654 56.654 56.287 -0.477 0.000 0.935 27 K CB -0.333 31.453 32.500 -1.191 0.000 0.715 27 K HN 0.210 nan 8.250 nan 0.000 0.439 28 I N 0.873 121.496 120.570 0.088 0.000 2.252 28 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 28 I C 2.340 178.615 176.117 0.263 0.000 1.102 28 I CA 0.781 62.277 61.300 0.325 0.000 1.385 28 I CB -0.319 37.761 38.000 0.133 0.000 1.064 28 I HN -0.169 nan 8.210 nan 0.000 0.414 29 V N 0.512 120.508 119.914 0.136 0.000 2.343 29 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 29 V C 2.416 178.588 176.094 0.130 0.000 1.051 29 V CA 1.903 64.295 62.300 0.153 0.000 1.036 29 V CB -0.752 31.136 31.823 0.107 0.000 0.654 29 V HN 0.476 nan 8.190 nan 0.000 0.451 30 Q N -0.315 119.526 119.800 0.069 0.000 2.124 30 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 30 Q C 2.313 178.344 176.000 0.052 0.000 0.977 30 Q CA 1.940 57.766 55.803 0.038 0.000 0.850 30 Q CB -0.172 28.553 28.738 -0.021 0.000 0.901 30 Q HN 0.610 nan 8.270 nan 0.000 0.429 31 K N -0.537 119.924 120.400 0.102 0.000 2.099 31 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 31 K C 1.052 177.555 176.600 -0.161 0.000 1.047 31 K CA 0.861 57.138 56.287 -0.016 0.000 0.963 31 K CB 0.214 32.746 32.500 0.054 0.000 0.759 31 K HN 0.139 nan 8.250 nan 0.000 0.451 32 Y N -0.749 119.609 120.300 0.097 0.000 2.458 32 Y HA 0.286 4.835 4.550 -0.001 0.000 0.254 32 Y C 1.208 177.246 175.900 0.230 0.000 1.120 32 Y CA 0.281 58.447 58.100 0.110 0.000 1.282 32 Y CB 1.158 39.599 38.460 -0.032 0.000 1.109 32 Y HN 0.324 nan 8.280 nan 0.000 0.526 33 G N -0.649 108.337 108.800 0.310 0.000 2.143 33 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.248 33 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.248 33 G C -0.108 174.940 174.900 0.246 0.000 0.991 33 G CA -0.184 45.049 45.100 0.222 0.000 0.689 33 G HN 0.236 nan 8.290 nan 0.000 0.522 34 Y N 0.726 121.075 120.300 0.082 0.000 2.296 34 Y HA 0.479 5.029 4.550 -0.001 0.000 0.343 34 Y C 1.526 177.438 175.900 0.020 0.000 1.292 34 Y CA 0.501 58.621 58.100 0.033 0.000 1.490 34 Y CB 0.594 39.095 38.460 0.068 0.000 1.359 34 Y HN 0.056 nan 8.280 nan 0.000 0.599 35 T N 2.129 116.712 114.554 0.048 0.000 2.749 35 T HA 0.130 4.479 4.350 -0.001 0.000 0.287 35 T C -0.766 174.082 174.700 0.247 0.000 0.970 35 T CA -0.531 61.594 62.100 0.043 0.000 0.980 35 T CB -0.161 68.565 68.868 -0.236 0.000 0.924 35 T HN 0.500 nan 8.240 nan 0.000 0.456 36 H N 4.609 123.771 119.070 0.152 0.000 2.519 36 H HA 0.525 5.080 4.556 -0.001 0.000 0.316 36 H C -1.245 174.180 175.328 0.161 0.000 1.065 36 H CA -0.821 55.328 56.048 0.167 0.000 1.264 36 H CB 0.604 30.439 29.762 0.121 0.000 1.413 36 H HN 0.432 nan 8.280 nan 0.000 0.465 37 L N 4.513 125.628 121.223 -0.180 0.000 2.376 37 L HA 0.192 4.531 4.340 -0.001 0.000 0.275 37 L C -0.190 176.514 176.870 -0.277 0.000 0.987 37 L CA -0.600 54.118 54.840 -0.202 0.000 0.828 37 L CB 1.995 44.069 42.059 0.025 0.000 1.249 37 L HN 0.477 nan 8.230 nan 0.000 0.409 38 S N 0.359 115.872 115.700 -0.312 0.000 2.433 38 S HA 0.272 4.741 4.470 -0.001 0.000 0.310 38 S C 1.145 175.723 174.600 -0.037 0.000 1.097 38 S CA -0.283 57.846 58.200 -0.118 0.000 1.103 38 S CB 1.297 64.447 63.200 -0.083 0.000 0.992 38 S HN 0.750 nan 8.310 nan 0.000 0.469 39 T N 2.953 117.518 114.554 0.019 0.000 2.833 39 T HA -0.012 4.337 4.350 -0.001 0.000 0.269 39 T C 2.010 176.727 174.700 0.028 0.000 1.054 39 T CA 1.263 63.386 62.100 0.037 0.000 1.135 39 T CB -0.948 67.983 68.868 0.106 0.000 0.869 39 T HN 0.715 nan 8.240 nan 0.000 0.466 40 G N 1.693 110.510 108.800 0.028 0.000 2.418 40 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 40 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 40 G C 1.348 176.256 174.900 0.014 0.000 1.158 40 G CA 0.908 46.021 45.100 0.021 0.000 0.771 40 G HN 0.421 nan 8.290 nan 0.000 0.545 41 D N 0.580 120.985 120.400 0.008 0.000 2.104 41 D HA -0.078 4.561 4.640 -0.001 0.000 0.194 41 D C 2.651 178.950 176.300 -0.001 0.000 0.994 41 D CA 0.584 54.586 54.000 0.003 0.000 0.830 41 D CB -0.292 40.503 40.800 -0.009 0.000 0.959 41 D HN 0.298 nan 8.370 nan 0.000 0.452 42 L N 0.202 121.420 121.223 -0.007 0.000 2.093 42 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 42 L C 2.587 179.458 176.870 0.001 0.000 1.085 42 L CA 0.521 55.358 54.840 -0.006 0.000 0.755 42 L CB -0.313 41.739 42.059 -0.011 0.000 0.904 42 L HN 0.032 nan 8.230 nan 0.000 0.435 43 L N -0.624 120.603 121.223 0.007 0.000 2.017 43 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 43 L C 2.805 179.680 176.870 0.007 0.000 1.073 43 L CA 1.362 56.207 54.840 0.009 0.000 0.745 43 L CB -0.490 41.578 42.059 0.015 0.000 0.894 43 L HN 0.176 nan 8.230 nan 0.000 0.432 44 R N -0.723 119.782 120.500 0.008 0.000 2.152 44 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 44 R C 2.450 178.754 176.300 0.006 0.000 1.117 44 R CA 1.231 57.336 56.100 0.007 0.000 0.981 44 R CB -0.308 29.997 30.300 0.009 0.000 0.870 44 R HN 0.270 nan 8.270 nan 0.000 0.451 45 S N 0.786 116.489 115.700 0.005 0.000 2.383 45 S HA -0.174 4.295 4.470 -0.001 0.000 0.227 45 S C 1.799 176.401 174.600 0.004 0.000 1.026 45 S CA 1.258 59.461 58.200 0.004 0.000 0.981 45 S CB -0.019 63.183 63.200 0.003 0.000 0.818 45 S HN 0.405 nan 8.310 nan 0.000 0.472 46 E N 0.814 121.016 120.200 0.003 0.000 2.072 46 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 46 E C 1.874 178.476 176.600 0.003 0.000 0.982 46 E CA 1.013 57.415 56.400 0.003 0.000 0.803 46 E CB -0.052 29.650 29.700 0.003 0.000 0.755 46 E HN 0.247 nan 8.360 nan 0.000 0.453 47 V N 0.753 120.669 119.914 0.004 0.000 2.332 47 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 47 V C 2.310 178.406 176.094 0.004 0.000 1.055 47 V CA 1.982 64.284 62.300 0.004 0.000 1.038 47 V CB -0.572 31.254 31.823 0.005 0.000 0.651 47 V HN 0.265 nan 8.190 nan 0.000 0.450 48 S N 0.598 116.300 115.700 0.004 0.000 2.465 48 S HA -0.179 4.291 4.470 -0.001 0.000 0.241 48 S C 2.185 176.787 174.600 0.003 0.000 1.000 48 S CA 1.462 59.665 58.200 0.004 0.000 0.964 48 S CB -0.393 62.810 63.200 0.005 0.000 0.763 48 S HN 0.865 nan 8.310 nan 0.000 0.512 49 S N 0.899 116.601 115.700 0.003 0.000 2.447 49 S HA 0.096 4.565 4.470 -0.001 0.000 0.233 49 S C 1.719 176.320 174.600 0.002 0.000 1.006 49 S CA 1.134 59.335 58.200 0.002 0.000 0.957 49 S CB -0.656 62.545 63.200 0.002 0.000 0.773 49 S HN 0.832 nan 8.310 nan 0.000 0.507 50 G N 1.061 109.862 108.800 0.002 0.000 2.159 50 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.256 50 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.256 50 G C 0.225 175.126 174.900 0.002 0.000 0.977 50 G CA 0.465 45.567 45.100 0.002 0.000 0.652 50 G HN 1.475 nan 8.290 nan 0.000 0.531 51 S N -0.400 115.301 115.700 0.002 0.000 2.600 51 S HA 0.715 5.185 4.470 -0.001 0.000 0.265 51 S C 1.847 176.448 174.600 0.002 0.000 1.325 51 S CA 0.475 58.676 58.200 0.001 0.000 1.002 51 S CB 1.664 64.865 63.200 0.001 0.000 0.921 51 S HN 1.685 nan 8.310 nan 0.000 0.554 52 A N 1.409 124.230 122.820 0.001 0.000 1.908 52 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 52 A C 2.299 179.884 177.584 0.002 0.000 1.181 52 A CA 1.784 53.822 52.037 0.001 0.000 0.627 52 A CB -0.930 18.071 19.000 0.001 0.000 0.818 52 A HN 0.961 nan 8.150 nan 0.000 0.445 53 R N -0.628 119.873 120.500 0.001 0.000 2.073 53 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 53 R C 2.286 178.588 176.300 0.002 0.000 1.134 53 R CA 1.702 57.803 56.100 0.002 0.000 0.952 53 R CB -0.812 29.489 30.300 0.001 0.000 0.850 53 R HN 0.438 nan 8.270 nan 0.000 0.433 54 G N 0.851 109.652 108.800 0.002 0.000 2.469 54 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.219 54 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.219 54 G C 1.253 176.155 174.900 0.003 0.000 1.150 54 G CA 1.051 46.153 45.100 0.003 0.000 0.763 54 G HN 0.343 nan 8.290 nan 0.000 0.561 55 K N 0.394 120.796 120.400 0.003 0.000 2.097 55 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 55 K C 2.917 179.519 176.600 0.003 0.000 1.050 55 K CA 1.553 57.842 56.287 0.003 0.000 0.938 55 K CB -0.043 32.459 32.500 0.002 0.000 0.718 55 K HN 0.413 nan 8.250 nan 0.000 0.442 56 K N 0.995 121.396 120.400 0.003 0.000 2.097 56 K HA -0.048 4.271 4.320 -0.001 0.000 0.205 56 K C 2.061 178.663 176.600 0.003 0.000 1.050 56 K CA 1.057 57.346 56.287 0.003 0.000 0.938 56 K CB -1.251 31.250 32.500 0.002 0.000 0.718 56 K HN 0.189 nan 8.250 nan 0.000 0.442 57 L N 1.336 122.561 121.223 0.004 0.000 2.027 57 L HA -0.079 4.260 4.340 -0.001 0.000 0.206 57 L C 3.071 179.944 176.870 0.005 0.000 1.074 57 L CA 1.796 56.639 54.840 0.005 0.000 0.745 57 L CB -0.761 41.301 42.059 0.006 0.000 0.898 57 L HN 0.463 nan 8.230 nan 0.000 0.433 58 S N -0.223 115.480 115.700 0.005 0.000 2.383 58 S HA -0.216 4.253 4.470 -0.001 0.000 0.229 58 S C 1.813 176.415 174.600 0.004 0.000 1.030 58 S CA 1.484 59.687 58.200 0.004 0.000 1.002 58 S CB -0.135 63.068 63.200 0.004 0.000 0.829 58 S HN 0.428 nan 8.310 nan 0.000 0.467 59 E N 0.074 120.276 120.200 0.003 0.000 2.204 59 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 59 E C 1.840 178.441 176.600 0.003 0.000 0.989 59 E CA 1.070 57.472 56.400 0.003 0.000 0.824 59 E CB -0.111 29.591 29.700 0.003 0.000 0.756 59 E HN 0.585 nan 8.360 nan 0.000 0.477 60 I N 0.223 120.795 120.570 0.003 0.000 2.480 60 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 60 I C 2.171 178.289 176.117 0.003 0.000 1.124 60 I CA 0.807 62.108 61.300 0.002 0.000 1.444 60 I CB -0.028 37.973 38.000 0.002 0.000 1.098 60 I HN 0.125 nan 8.210 nan 0.000 0.428 61 M N -0.160 119.443 119.600 0.004 0.000 2.419 61 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 61 M C 1.580 177.882 176.300 0.003 0.000 1.082 61 M CA 1.378 56.681 55.300 0.004 0.000 1.119 61 M CB -0.259 32.344 32.600 0.005 0.000 1.398 61 M HN 0.123 nan 8.290 nan 0.000 0.453 62 E N -0.081 120.121 120.200 0.003 0.000 2.481 62 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 62 E C 1.377 177.979 176.600 0.004 0.000 1.047 62 E CA 0.335 56.737 56.400 0.004 0.000 0.867 62 E CB 0.257 29.959 29.700 0.004 0.000 0.858 62 E HN 0.217 nan 8.360 nan 0.000 0.513 63 K N -0.426 119.976 120.400 0.004 0.000 2.358 63 K HA 0.157 4.476 4.320 -0.001 0.000 0.197 63 K C 0.951 177.554 176.600 0.005 0.000 1.025 63 K CA 0.464 56.753 56.287 0.005 0.000 1.104 63 K CB 0.621 33.123 32.500 0.004 0.000 0.855 63 K HN 0.400 nan 8.250 nan 0.000 0.531 64 G N 1.918 110.721 108.800 0.004 0.000 2.225 64 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.267 64 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.267 64 G C -0.113 174.789 174.900 0.002 0.000 1.024 64 G CA 0.323 45.425 45.100 0.003 0.000 0.784 64 G HN 0.367 nan 8.290 nan 0.000 0.507 65 Q N -0.884 118.916 119.800 0.000 0.000 2.204 65 Q HA 0.619 4.958 4.340 -0.001 0.000 0.254 65 Q C 0.952 176.948 176.000 -0.007 0.000 0.981 65 Q CA -0.815 54.986 55.803 -0.004 0.000 0.897 65 Q CB 1.175 29.910 28.738 -0.003 0.000 1.273 65 Q HN 0.386 nan 8.270 nan 0.000 0.464 66 L N 1.529 122.743 121.223 -0.015 0.000 2.367 66 L HA 0.190 4.529 4.340 -0.001 0.000 0.275 66 L C 0.668 177.532 176.870 -0.010 0.000 1.129 66 L CA -0.662 54.166 54.840 -0.019 0.000 0.839 66 L CB 0.391 42.428 42.059 -0.038 0.000 1.133 66 L HN 0.372 nan 8.230 nan 0.000 0.453 67 V N 1.858 121.771 119.914 -0.001 0.000 3.133 67 V HA 0.357 4.476 4.120 -0.001 0.000 0.305 67 V C -2.124 173.975 176.094 0.008 0.000 1.084 67 V CA -1.835 60.469 62.300 0.006 0.000 1.089 67 V CB -0.153 31.678 31.823 0.014 0.000 1.073 67 V HN 0.590 nan 8.190 nan 0.000 0.477 68 P HA 0.087 nan 4.420 nan 0.000 0.264 68 P C 0.847 178.165 177.300 0.029 0.000 1.183 68 P CA 0.147 63.255 63.100 0.013 0.000 0.763 68 P CB 0.490 32.196 31.700 0.010 0.000 0.807 69 L N 3.200 124.441 121.223 0.030 0.000 1.997 69 L HA -0.267 4.072 4.340 -0.001 0.000 0.216 69 L C 2.192 179.109 176.870 0.079 0.000 1.074 69 L CA 1.864 56.743 54.840 0.065 0.000 0.763 69 L CB -0.357 41.730 42.059 0.047 0.000 0.890 69 L HN 0.486 nan 8.230 nan 0.000 0.434 70 E N -0.971 119.256 120.200 0.045 0.000 2.070 70 E HA -0.260 4.089 4.350 -0.001 0.000 0.197 70 E C 1.877 178.493 176.600 0.027 0.000 1.004 70 E CA 2.132 58.551 56.400 0.032 0.000 0.805 70 E CB -0.112 29.598 29.700 0.016 0.000 0.744 70 E HN 0.594 nan 8.360 nan 0.000 0.451 71 T N 0.652 115.222 114.554 0.027 0.000 2.674 71 T HA -0.153 4.196 4.350 -0.001 0.000 0.265 71 T C 1.864 176.579 174.700 0.025 0.000 1.039 71 T CA 1.407 63.519 62.100 0.019 0.000 1.150 71 T CB -0.381 68.498 68.868 0.019 0.000 0.864 71 T HN 0.142 nan 8.240 nan 0.000 0.427 72 V N 1.152 121.099 119.914 0.055 0.000 2.453 72 V HA -0.011 4.109 4.120 -0.001 0.000 0.247 72 V C 2.224 178.335 176.094 0.029 0.000 1.048 72 V CA 1.256 63.600 62.300 0.073 0.000 1.049 72 V CB -0.366 31.548 31.823 0.152 0.000 0.672 72 V HN 0.362 nan 8.190 nan 0.000 0.457 73 L N 0.556 121.808 121.223 0.048 0.000 2.093 73 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 73 L C 2.119 178.931 176.870 -0.096 0.000 1.085 73 L CA 2.233 57.029 54.840 -0.073 0.000 0.755 73 L CB -1.168 40.907 42.059 0.027 0.000 0.904 73 L HN 0.339 nan 8.230 nan 0.000 0.435 74 D N -0.603 119.769 120.400 -0.047 0.000 2.116 74 D HA -0.252 4.387 4.640 -0.001 0.000 0.193 74 D C 2.273 178.536 176.300 -0.062 0.000 0.998 74 D CA 1.832 55.800 54.000 -0.053 0.000 0.836 74 D CB -0.170 40.613 40.800 -0.028 0.000 0.951 74 D HN 0.358 nan 8.370 nan 0.000 0.449 75 M N -0.332 119.240 119.600 -0.048 0.000 2.086 75 M HA -0.157 4.322 4.480 -0.001 0.000 0.261 75 M C 2.139 178.399 176.300 -0.067 0.000 1.067 75 M CA 0.815 56.089 55.300 -0.044 0.000 1.116 75 M CB -0.157 32.428 32.600 -0.025 0.000 1.348 75 M HN 0.052 nan 8.290 nan 0.000 0.407 76 L N 0.338 121.500 121.223 -0.102 0.000 2.017 76 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 76 L C 2.451 179.224 176.870 -0.163 0.000 1.073 76 L CA 1.939 56.693 54.840 -0.143 0.000 0.745 76 L CB -0.736 41.171 42.059 -0.252 0.000 0.894 76 L HN 0.189 nan 8.230 nan 0.000 0.432 77 R N -0.711 119.677 120.500 -0.187 0.000 2.073 77 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 77 R C 1.941 178.159 176.300 -0.136 0.000 1.134 77 R CA 1.740 57.718 56.100 -0.204 0.000 0.952 77 R CB -0.291 29.884 30.300 -0.209 0.000 0.850 77 R HN 0.425 nan 8.270 nan 0.000 0.433 78 D N 0.204 120.549 120.400 -0.093 0.000 2.133 78 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 78 D C 1.647 177.924 176.300 -0.038 0.000 0.997 78 D CA 1.650 55.616 54.000 -0.057 0.000 0.840 78 D CB -0.245 40.530 40.800 -0.041 0.000 0.947 78 D HN 0.390 nan 8.370 nan 0.000 0.452 79 A N 0.186 122.982 122.820 -0.040 0.000 1.929 79 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 79 A C 2.253 179.853 177.584 0.027 0.000 1.176 79 A CA 0.977 53.012 52.037 -0.004 0.000 0.628 79 A CB -0.412 18.583 19.000 -0.008 0.000 0.816 79 A HN 0.132 nan 8.150 nan 0.000 0.444 80 M N -0.807 118.760 119.600 -0.055 0.000 2.132 80 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 80 M C 2.070 178.400 176.300 0.050 0.000 1.065 80 M CA 1.248 56.489 55.300 -0.099 0.000 1.122 80 M CB -0.369 31.944 32.600 -0.479 0.000 1.365 80 M HN 0.231 nan 8.290 nan 0.000 0.411 81 V N 0.550 120.453 119.914 -0.019 0.000 2.407 81 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 81 V C 2.604 178.725 176.094 0.045 0.000 1.055 81 V CA 1.902 64.208 62.300 0.011 0.000 1.049 81 V CB -1.200 30.606 31.823 -0.028 0.000 0.662 81 V HN 0.529 nan 8.190 nan 0.000 0.455 82 A N -0.395 122.452 122.820 0.044 0.000 1.978 82 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 82 A C 2.208 179.832 177.584 0.065 0.000 1.170 82 A CA 2.087 54.152 52.037 0.046 0.000 0.636 82 A CB -0.266 18.756 19.000 0.036 0.000 0.810 82 A HN 0.593 nan 8.150 nan 0.000 0.448 83 K N -1.543 118.930 120.400 0.121 0.000 2.373 83 K HA 0.241 4.560 4.320 -0.001 0.000 0.200 83 K C 1.396 178.043 176.600 0.078 0.000 1.054 83 K CA 0.391 56.737 56.287 0.099 0.000 1.065 83 K CB 0.506 33.082 32.500 0.125 0.000 0.886 83 K HN 0.172 nan 8.250 nan 0.000 0.546 84 V N 1.995 122.020 119.914 0.184 0.000 2.407 84 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 84 V C 1.417 177.531 176.094 0.033 0.000 1.055 84 V CA 1.857 64.262 62.300 0.175 0.000 1.049 84 V CB -0.260 31.716 31.823 0.255 0.000 0.662 84 V HN 0.367 nan 8.190 nan 0.000 0.455 85 N N 0.634 119.349 118.700 0.025 0.000 2.272 85 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 85 N C 1.634 177.129 175.510 -0.025 0.000 1.014 85 N CA 2.067 55.117 53.050 0.001 0.000 0.870 85 N CB -0.275 38.215 38.487 0.005 0.000 0.975 85 N HN 0.802 nan 8.380 nan 0.000 0.433 86 T N -4.389 110.138 114.554 -0.044 0.000 3.084 86 T HA 0.207 4.556 4.350 -0.001 0.000 0.270 86 T C 0.544 175.173 174.700 -0.119 0.000 1.008 86 T CA -0.516 61.547 62.100 -0.063 0.000 0.900 86 T CB 0.251 69.094 68.868 -0.043 0.000 1.084 86 T HN -0.076 nan 8.240 nan 0.000 0.538 87 S N 1.003 116.590 115.700 -0.189 0.000 2.565 87 S HA 0.285 4.755 4.470 -0.001 0.000 0.276 87 S C 0.955 175.355 174.600 -0.334 0.000 1.326 87 S CA -0.559 57.431 58.200 -0.349 0.000 1.045 87 S CB 0.724 63.505 63.200 -0.698 0.000 0.918 87 S HN 0.419 nan 8.310 nan 0.000 0.505 88 K N 2.547 122.726 120.400 -0.369 0.000 2.444 88 K HA 0.267 4.586 4.320 -0.001 0.000 0.193 88 K C 0.724 176.879 176.600 -0.742 0.000 1.024 88 K CA 0.365 56.422 56.287 -0.384 0.000 1.077 88 K CB 0.143 32.503 32.500 -0.233 0.000 0.833 88 K HN 0.826 nan 8.250 nan 0.000 0.517 89 G N 0.639 108.917 108.800 -0.871 0.000 2.316 89 G HA2 0.061 4.021 3.960 -0.001 0.000 0.468 89 G HA3 0.061 4.021 3.960 -0.001 0.000 0.468 89 G C -1.655 172.812 174.900 -0.721 0.000 1.523 89 G CA -1.122 43.364 45.100 -1.024 0.000 0.972 89 G HN 0.018 nan 8.290 nan 0.000 0.667 90 F N 0.101 120.021 119.950 -0.049 0.000 2.458 90 F HA 0.682 5.209 4.527 -0.001 0.000 0.336 90 F C 0.639 176.618 175.800 0.298 0.000 1.114 90 F CA -0.810 57.281 58.000 0.151 0.000 0.987 90 F CB 2.071 41.150 39.000 0.133 0.000 1.130 90 F HN 0.284 nan 8.300 nan 0.000 0.458 91 L N 5.331 126.858 121.223 0.507 0.000 2.276 91 L HA 0.428 4.767 4.340 -0.001 0.000 0.286 91 L C -0.809 176.293 176.870 0.387 0.000 1.024 91 L CA -0.528 54.555 54.840 0.406 0.000 0.826 91 L CB 0.767 43.044 42.059 0.363 0.000 1.211 91 L HN 0.409 nan 8.230 nan 0.000 0.422 92 I N 2.809 123.573 120.570 0.324 0.000 2.307 92 I HA 0.207 4.376 4.170 -0.001 0.000 0.287 92 I C -0.197 176.033 176.117 0.188 0.000 1.054 92 I CA -0.241 61.202 61.300 0.238 0.000 1.218 92 I CB 0.986 39.124 38.000 0.231 0.000 1.398 92 I HN 0.516 nan 8.210 nan 0.000 0.475 93 D N 5.204 125.713 120.400 0.182 0.000 2.329 93 D HA 0.461 5.101 4.640 -0.001 0.000 0.232 93 D C 1.073 177.439 176.300 0.110 0.000 1.088 93 D CA 0.073 54.185 54.000 0.187 0.000 0.835 93 D CB 1.416 42.440 40.800 0.374 0.000 1.078 93 D HN 0.814 nan 8.370 nan 0.000 0.495 94 G N 3.220 112.060 108.800 0.066 0.000 2.143 94 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.249 94 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.249 94 G C -0.237 174.671 174.900 0.014 0.000 0.981 94 G CA 0.484 45.604 45.100 0.033 0.000 0.665 94 G HN 0.585 nan 8.290 nan 0.000 0.528 95 Y N 1.167 121.371 120.300 -0.161 0.000 2.433 95 Y HA 0.579 5.128 4.550 -0.001 0.000 0.337 95 Y C -2.528 172.993 175.900 -0.631 0.000 1.026 95 Y CA -2.130 55.804 58.100 -0.277 0.000 1.037 95 Y CB 2.765 41.109 38.460 -0.194 0.000 1.245 95 Y HN 0.068 nan 8.280 nan 0.000 0.443 96 P HA 0.324 nan 4.420 nan 0.000 0.281 96 P C -0.549 176.421 177.300 -0.549 0.000 1.249 96 P CA -0.411 62.094 63.100 -0.990 0.000 0.810 96 P CB 1.669 32.934 31.700 -0.725 0.000 1.008 97 R N 0.338 120.531 120.500 -0.513 0.000 2.397 97 R HA 0.190 4.529 4.340 -0.001 0.000 0.241 97 R C 0.650 176.803 176.300 -0.245 0.000 0.914 97 R CA 0.360 56.293 56.100 -0.278 0.000 1.071 97 R CB 0.425 30.604 30.300 -0.202 0.000 1.116 97 R HN 0.693 nan 8.270 nan 0.000 0.524 98 E N -1.979 118.048 120.200 -0.289 0.000 2.430 98 E HA 0.208 4.557 4.350 -0.001 0.000 0.279 98 E C 0.135 176.565 176.600 -0.284 0.000 1.003 98 E CA -0.693 55.561 56.400 -0.243 0.000 0.801 98 E CB 1.156 30.739 29.700 -0.194 0.000 1.313 98 E HN -0.315 nan 8.360 nan 0.000 0.459 99 V N 0.936 120.660 119.914 -0.317 0.000 2.407 99 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 99 V C 2.520 178.380 176.094 -0.390 0.000 1.055 99 V CA 2.551 64.553 62.300 -0.497 0.000 1.049 99 V CB -0.686 30.759 31.823 -0.631 0.000 0.662 99 V HN 0.805 nan 8.190 nan 0.000 0.455 100 Q N -0.506 119.145 119.800 -0.249 0.000 2.124 100 Q HA -0.277 4.063 4.340 -0.001 0.000 0.202 100 Q C 2.317 178.267 176.000 -0.084 0.000 0.977 100 Q CA 1.816 57.533 55.803 -0.144 0.000 0.850 100 Q CB -0.082 28.595 28.738 -0.102 0.000 0.901 100 Q HN 0.691 nan 8.270 nan 0.000 0.429 101 Q N -0.916 118.799 119.800 -0.142 0.000 2.124 101 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 101 Q C 1.977 178.000 176.000 0.037 0.000 0.977 101 Q CA 1.217 56.941 55.803 -0.132 0.000 0.850 101 Q CB -0.162 28.244 28.738 -0.554 0.000 0.901 101 Q HN 0.553 nan 8.270 nan 0.000 0.429 102 G N 0.850 109.636 108.800 -0.023 0.000 2.402 102 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 102 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 102 G C 1.052 176.156 174.900 0.341 0.000 1.162 102 G CA 0.579 45.822 45.100 0.239 0.000 0.777 102 G HN 0.320 nan 8.290 nan 0.000 0.539 103 E N 0.306 120.591 120.200 0.142 0.000 2.077 103 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 103 E C 2.449 179.169 176.600 0.200 0.000 0.989 103 E CA 0.922 57.423 56.400 0.168 0.000 0.800 103 E CB -0.020 29.710 29.700 0.049 0.000 0.746 103 E HN 0.306 nan 8.360 nan 0.000 0.452 104 E N 0.272 120.583 120.200 0.185 0.000 2.150 104 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 104 E C 1.819 178.548 176.600 0.216 0.000 0.985 104 E CA 0.553 57.055 56.400 0.170 0.000 0.814 104 E CB -0.225 29.564 29.700 0.147 0.000 0.752 104 E HN 0.247 nan 8.360 nan 0.000 0.466 105 F N 2.331 122.395 119.950 0.190 0.000 2.102 105 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 105 F C 2.136 178.029 175.800 0.155 0.000 1.105 105 F CA 1.600 59.708 58.000 0.179 0.000 1.239 105 F CB 0.150 39.351 39.000 0.335 0.000 0.991 105 F HN -0.025 nan 8.300 nan 0.000 0.474 106 E N -0.233 120.249 120.200 0.470 0.000 2.106 106 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 106 E C 2.284 178.966 176.600 0.136 0.000 0.984 106 E CA 0.912 57.505 56.400 0.321 0.000 0.806 106 E CB -0.296 29.616 29.700 0.353 0.000 0.750 106 E HN 0.414 nan 8.360 nan 0.000 0.458 107 R N 1.016 121.584 120.500 0.115 0.000 2.092 107 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 107 R C 2.047 178.343 176.300 -0.006 0.000 1.119 107 R CA 1.240 57.373 56.100 0.054 0.000 0.970 107 R CB 0.158 30.493 30.300 0.059 0.000 0.864 107 R HN 0.014 nan 8.270 nan 0.000 0.440 108 R N -1.210 119.258 120.500 -0.054 0.000 2.265 108 R HA 0.211 4.550 4.340 -0.001 0.000 0.194 108 R C 1.353 177.531 176.300 -0.203 0.000 0.931 108 R CA 0.496 56.525 56.100 -0.117 0.000 1.032 108 R CB 0.478 30.702 30.300 -0.126 0.000 0.980 108 R HN 0.250 nan 8.270 nan 0.000 0.497 109 I N -1.853 118.540 120.570 -0.295 0.000 3.882 109 I HA 0.346 4.515 4.170 -0.001 0.000 0.252 109 I C 0.733 176.736 176.117 -0.190 0.000 1.087 109 I CA 0.078 61.147 61.300 -0.385 0.000 1.764 109 I CB 0.978 38.451 38.000 -0.878 0.000 1.620 109 I HN 0.134 nan 8.210 nan 0.000 0.437 110 G N 0.600 109.342 108.800 -0.097 0.000 2.313 110 G HA2 0.239 4.198 3.960 -0.001 0.000 0.296 110 G HA3 0.239 4.198 3.960 -0.001 0.000 0.296 110 G C -1.739 173.302 174.900 0.234 0.000 1.356 110 G CA -0.702 44.443 45.100 0.075 0.000 0.833 110 G HN 0.322 nan 8.290 nan 0.000 0.552 111 Q N 0.331 120.226 119.800 0.158 0.000 2.392 111 Q HA 0.520 4.859 4.340 -0.001 0.000 0.262 111 Q C -2.117 173.867 176.000 -0.026 0.000 1.003 111 Q CA -1.132 54.745 55.803 0.124 0.000 0.888 111 Q CB 1.139 29.930 28.738 0.089 0.000 1.260 111 Q HN 0.336 nan 8.270 nan 0.000 0.435 112 P HA 0.032 nan 4.420 nan 0.000 0.275 112 P C -0.265 176.842 177.300 -0.322 0.000 1.228 112 P CA -0.268 62.462 63.100 -0.616 0.000 0.786 112 P CB 1.234 32.038 31.700 -1.493 0.000 0.927 113 T N 1.034 115.451 114.554 -0.230 0.000 2.978 113 T HA 0.102 4.451 4.350 -0.001 0.000 0.262 113 T C 0.667 175.287 174.700 -0.133 0.000 1.063 113 T CA 0.899 62.929 62.100 -0.118 0.000 1.140 113 T CB -0.168 68.678 68.868 -0.036 0.000 0.886 113 T HN 0.260 nan 8.240 nan 0.000 0.470 114 L N -0.287 120.822 121.223 -0.189 0.000 2.518 114 L HA 0.642 4.981 4.340 -0.001 0.000 0.257 114 L C -2.117 174.646 176.870 -0.178 0.000 0.980 114 L CA -0.905 53.846 54.840 -0.148 0.000 0.837 114 L CB 2.347 44.351 42.059 -0.091 0.000 1.410 114 L HN 0.076 nan 8.230 nan 0.000 0.410 115 L N 3.638 124.800 121.223 -0.102 0.000 2.372 115 L HA 0.589 4.929 4.340 -0.001 0.000 0.273 115 L C -1.581 175.304 176.870 0.025 0.000 0.989 115 L CA -0.700 54.128 54.840 -0.019 0.000 0.841 115 L CB 1.518 43.577 42.059 -0.000 0.000 1.225 115 L HN 0.655 nan 8.230 nan 0.000 0.414 116 L N 5.722 126.981 121.223 0.060 0.000 2.261 116 L HA 0.326 4.665 4.340 -0.001 0.000 0.289 116 L C -1.137 175.838 176.870 0.176 0.000 1.059 116 L CA -0.022 54.862 54.840 0.074 0.000 0.816 116 L CB 0.731 42.819 42.059 0.049 0.000 1.191 116 L HN 0.511 nan 8.230 nan 0.000 0.431 117 Y N 5.864 126.182 120.300 0.030 0.000 2.454 117 Y HA 0.402 4.952 4.550 -0.001 0.000 0.345 117 Y C -0.680 175.258 175.900 0.063 0.000 0.970 117 Y CA -1.340 56.797 58.100 0.061 0.000 1.204 117 Y CB 0.800 39.300 38.460 0.065 0.000 1.122 117 Y HN 0.300 nan 8.280 nan 0.000 0.514 118 V N 6.953 126.960 119.914 0.156 0.000 2.338 118 V HA 0.086 4.205 4.120 -0.001 0.000 0.255 118 V C -0.182 175.860 176.094 -0.087 0.000 1.082 118 V CA -0.340 61.962 62.300 0.003 0.000 0.951 118 V CB 0.336 32.185 31.823 0.044 0.000 1.102 118 V HN 0.625 nan 8.190 nan 0.000 0.489 119 D N 4.662 124.892 120.400 -0.284 0.000 2.443 119 D HA 0.598 5.237 4.640 -0.001 0.000 0.221 119 D C -0.031 176.203 176.300 -0.110 0.000 1.097 119 D CA 0.018 53.834 54.000 -0.306 0.000 0.865 119 D CB 1.399 41.818 40.800 -0.636 0.000 1.034 119 D HN 0.621 nan 8.370 nan 0.000 0.511 120 A N 2.471 125.271 122.820 -0.034 0.000 2.354 120 A HA 0.803 5.123 4.320 -0.001 0.000 0.321 120 A C 0.529 178.141 177.584 0.047 0.000 1.125 120 A CA -0.496 51.537 52.037 -0.008 0.000 0.799 120 A CB 1.354 20.339 19.000 -0.025 0.000 1.293 120 A HN 0.520 nan 8.150 nan 0.000 0.452 121 G N 0.258 109.087 108.800 0.047 0.000 2.539 121 G HA2 0.481 4.440 3.960 -0.001 0.000 0.258 121 G HA3 0.481 4.440 3.960 -0.001 0.000 0.258 121 G C -1.371 173.584 174.900 0.092 0.000 1.202 121 G CA -1.078 44.069 45.100 0.079 0.000 0.851 121 G HN 0.456 nan 8.290 nan 0.000 0.556 122 P HA -0.079 nan 4.420 nan 0.000 0.221 122 P C 1.592 178.940 177.300 0.079 0.000 1.150 122 P CA 1.422 64.610 63.100 0.146 0.000 0.800 122 P CB 0.168 31.988 31.700 0.201 0.000 0.787 123 E N -0.876 119.357 120.200 0.056 0.000 2.107 123 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 123 E C 1.960 178.574 176.600 0.024 0.000 0.982 123 E CA 1.599 58.020 56.400 0.035 0.000 0.809 123 E CB -2.385 27.331 29.700 0.027 0.000 0.756 123 E HN 0.260 nan 8.360 nan 0.000 0.459 124 T N 1.032 115.599 114.554 0.023 0.000 2.684 124 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 124 T C 2.018 176.719 174.700 0.003 0.000 1.036 124 T CA 2.087 64.194 62.100 0.011 0.000 1.148 124 T CB -0.439 68.434 68.868 0.009 0.000 0.863 124 T HN 0.283 nan 8.240 nan 0.000 0.436 125 M N 0.765 120.367 119.600 0.003 0.000 2.080 125 M HA -0.129 4.350 4.480 -0.001 0.000 0.260 125 M C 2.650 178.945 176.300 -0.007 0.000 1.068 125 M CA 1.595 56.886 55.300 -0.015 0.000 1.109 125 M CB -0.994 31.587 32.600 -0.031 0.000 1.342 125 M HN 0.238 nan 8.290 nan 0.000 0.405 126 T N 0.208 114.767 114.554 0.009 0.000 2.684 126 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 126 T C 2.020 176.723 174.700 0.006 0.000 1.036 126 T CA 1.774 63.881 62.100 0.011 0.000 1.148 126 T CB -0.387 68.494 68.868 0.023 0.000 0.863 126 T HN 0.412 nan 8.240 nan 0.000 0.436 127 Q N 0.726 120.530 119.800 0.007 0.000 2.084 127 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 127 Q C 2.581 178.581 176.000 -0.000 0.000 0.978 127 Q CA 1.166 56.972 55.803 0.004 0.000 0.844 127 Q CB -0.437 28.304 28.738 0.005 0.000 0.898 127 Q HN 0.640 nan 8.270 nan 0.000 0.426 128 R N 0.015 120.513 120.500 -0.003 0.000 2.096 128 R HA 0.001 4.341 4.340 -0.001 0.000 0.235 128 R C 2.470 178.765 176.300 -0.007 0.000 1.127 128 R CA 1.457 57.553 56.100 -0.007 0.000 0.968 128 R CB -0.403 29.890 30.300 -0.012 0.000 0.861 128 R HN 0.345 nan 8.270 nan 0.000 0.440 129 L N 0.211 121.429 121.223 -0.008 0.000 2.131 129 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 129 L C 2.275 179.143 176.870 -0.003 0.000 1.087 129 L CA 0.734 55.569 54.840 -0.008 0.000 0.767 129 L CB -0.321 41.731 42.059 -0.011 0.000 0.917 129 L HN 0.170 nan 8.230 nan 0.000 0.441 130 L N 0.305 121.528 121.223 -0.001 0.000 2.079 130 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 130 L C 2.708 179.578 176.870 0.001 0.000 1.081 130 L CA 1.500 56.341 54.840 0.001 0.000 0.752 130 L CB -0.442 41.619 42.059 0.003 0.000 0.896 130 L HN 0.290 nan 8.230 nan 0.000 0.433 131 K N 0.462 120.862 120.400 -0.000 0.000 2.057 131 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 131 K C 2.325 178.925 176.600 -0.001 0.000 1.050 131 K CA 1.163 57.450 56.287 -0.001 0.000 0.935 131 K CB -0.043 32.456 32.500 -0.002 0.000 0.715 131 K HN 0.073 nan 8.250 nan 0.000 0.439 132 R N 0.002 120.500 120.500 -0.002 0.000 2.081 132 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 132 R C 2.228 178.528 176.300 -0.001 0.000 1.131 132 R CA 1.780 57.879 56.100 -0.002 0.000 0.960 132 R CB -0.689 29.609 30.300 -0.003 0.000 0.856 132 R HN 0.394 nan 8.270 nan 0.000 0.436 133 G N 0.261 109.061 108.800 -0.000 0.000 2.501 133 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 133 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 133 G C 0.943 175.844 174.900 0.001 0.000 1.114 133 G CA 0.776 45.876 45.100 0.001 0.000 0.757 133 G HN 0.485 nan 8.290 nan 0.000 0.559 134 E N -0.730 119.470 120.200 0.001 0.000 2.047 134 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 134 E C 2.471 179.071 176.600 0.001 0.000 0.987 134 E CA 1.388 57.789 56.400 0.001 0.000 0.799 134 E CB -0.098 29.602 29.700 0.001 0.000 0.752 134 E HN 0.367 nan 8.360 nan 0.000 0.449 135 T N 0.071 114.625 114.554 0.001 0.000 3.021 135 T HA -0.003 4.346 4.350 -0.001 0.000 0.245 135 T C 1.106 175.806 174.700 0.001 0.000 1.028 135 T CA 0.475 62.575 62.100 0.001 0.000 1.139 135 T CB 0.043 68.911 68.868 -0.000 0.000 0.884 135 T HN 0.216 nan 8.240 nan 0.000 0.457 136 S N -0.420 115.281 115.700 0.001 0.000 2.624 136 S HA 0.516 4.985 4.470 -0.001 0.000 0.263 136 S C 1.346 175.948 174.600 0.003 0.000 1.287 136 S CA -0.012 58.189 58.200 0.002 0.000 0.990 136 S CB 1.076 64.278 63.200 0.002 0.000 0.950 136 S HN 0.337 nan 8.310 nan 0.000 0.561 137 G N -0.349 108.453 108.800 0.003 0.000 3.088 137 G HA2 0.151 4.110 3.960 -0.001 0.000 0.217 137 G HA3 0.151 4.110 3.960 -0.001 0.000 0.217 137 G C 0.473 175.376 174.900 0.004 0.000 1.159 137 G CA -0.589 44.513 45.100 0.004 0.000 0.760 137 G HN 0.649 nan 8.290 nan 0.000 0.550 138 R N 0.610 121.113 120.500 0.004 0.000 2.522 138 R HA 0.173 4.512 4.340 -0.001 0.000 0.284 138 R C 0.965 177.267 176.300 0.004 0.000 1.032 138 R CA 0.028 56.131 56.100 0.004 0.000 1.049 138 R CB 1.101 31.403 30.300 0.004 0.000 0.956 138 R HN 0.114 nan 8.270 nan 0.000 0.422 139 V N 0.097 120.014 119.914 0.004 0.000 3.189 139 V HA 0.145 4.264 4.120 -0.001 0.000 0.366 139 V C -0.032 176.064 176.094 0.003 0.000 1.313 139 V CA 0.077 62.379 62.300 0.003 0.000 1.302 139 V CB -0.098 31.728 31.823 0.004 0.000 1.260 139 V HN 0.823 nan 8.190 nan 0.000 0.484 140 D N -1.925 118.476 120.400 0.003 0.000 2.785 140 D HA 0.147 4.786 4.640 -0.001 0.000 0.324 140 D C -0.053 176.247 176.300 0.000 0.000 1.523 140 D CA -0.167 53.834 54.000 0.002 0.000 0.789 140 D CB 0.180 40.981 40.800 0.001 0.000 1.171 140 D HN 0.328 nan 8.370 nan 0.000 0.447 141 D N 0.511 120.912 120.400 0.001 0.000 2.501 141 D HA 0.038 4.677 4.640 -0.001 0.000 0.224 141 D C 0.335 176.636 176.300 0.002 0.000 1.202 141 D CA -0.226 53.774 54.000 0.000 0.000 0.829 141 D CB 0.390 41.190 40.800 -0.000 0.000 1.023 141 D HN 0.393 nan 8.370 nan 0.000 0.499 142 N N 0.447 119.149 118.700 0.003 0.000 2.467 142 N HA -0.063 4.676 4.740 -0.001 0.000 0.262 142 N C 1.210 176.724 175.510 0.007 0.000 1.234 142 N CA -0.002 53.051 53.050 0.005 0.000 0.952 142 N CB 1.410 39.900 38.487 0.005 0.000 1.158 142 N HN -0.104 nan 8.380 nan 0.000 0.463 143 E N 1.180 121.385 120.200 0.008 0.000 2.085 143 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 143 E C 1.177 177.785 176.600 0.013 0.000 0.994 143 E CA 1.718 58.124 56.400 0.010 0.000 0.801 143 E CB -1.053 28.653 29.700 0.010 0.000 0.743 143 E HN 0.821 nan 8.360 nan 0.000 0.453 144 E N 0.438 120.645 120.200 0.012 0.000 2.110 144 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 144 E C 2.365 178.973 176.600 0.014 0.000 0.988 144 E CA 1.887 58.295 56.400 0.013 0.000 0.804 144 E CB -0.605 29.102 29.700 0.011 0.000 0.745 144 E HN 0.536 nan 8.360 nan 0.000 0.458 145 T N 0.563 115.123 114.554 0.011 0.000 2.942 145 T HA 0.023 4.373 4.350 -0.001 0.000 0.265 145 T C 1.851 176.557 174.700 0.010 0.000 1.062 145 T CA 0.535 62.640 62.100 0.010 0.000 1.139 145 T CB -0.131 68.740 68.868 0.006 0.000 0.883 145 T HN 0.082 nan 8.240 nan 0.000 0.468 146 I N 0.913 121.489 120.570 0.010 0.000 2.226 146 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 146 I C 2.500 178.630 176.117 0.022 0.000 1.100 146 I CA 1.360 62.665 61.300 0.009 0.000 1.374 146 I CB -0.267 37.738 38.000 0.009 0.000 1.057 146 I HN 0.192 nan 8.210 nan 0.000 0.413 147 K N 1.021 121.439 120.400 0.029 0.000 2.032 147 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 147 K C 2.115 178.743 176.600 0.048 0.000 1.048 147 K CA 1.556 57.870 56.287 0.044 0.000 0.927 147 K CB -0.142 32.381 32.500 0.038 0.000 0.712 147 K HN 0.275 nan 8.250 nan 0.000 0.441 148 K N 0.504 120.924 120.400 0.033 0.000 2.057 148 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 148 K C 2.198 178.815 176.600 0.029 0.000 1.049 148 K CA 1.346 57.651 56.287 0.030 0.000 0.931 148 K CB -0.118 32.394 32.500 0.019 0.000 0.714 148 K HN 0.104 nan 8.250 nan 0.000 0.440 149 R N 0.764 121.275 120.500 0.018 0.000 2.092 149 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 149 R C 2.341 178.645 176.300 0.008 0.000 1.119 149 R CA 0.978 57.082 56.100 0.007 0.000 0.970 149 R CB -0.326 29.968 30.300 -0.011 0.000 0.864 149 R HN 0.132 nan 8.270 nan 0.000 0.440 150 L N 0.639 121.874 121.223 0.021 0.000 2.027 150 L HA -0.181 4.159 4.340 -0.001 0.000 0.206 150 L C 2.206 179.136 176.870 0.099 0.000 1.074 150 L CA 1.487 56.343 54.840 0.028 0.000 0.745 150 L CB -0.379 41.758 42.059 0.130 0.000 0.898 150 L HN 0.221 nan 8.230 nan 0.000 0.433 151 E N -0.532 119.749 120.200 0.135 0.000 2.085 151 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 151 E C 2.086 178.740 176.600 0.090 0.000 0.994 151 E CA 1.862 58.350 56.400 0.148 0.000 0.801 151 E CB -0.217 29.538 29.700 0.093 0.000 0.743 151 E HN 0.456 nan 8.360 nan 0.000 0.453 152 T N 0.437 115.018 114.554 0.045 0.000 2.746 152 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 152 T C 1.607 176.299 174.700 -0.013 0.000 1.039 152 T CA 1.300 63.407 62.100 0.012 0.000 1.142 152 T CB -0.451 68.421 68.868 0.006 0.000 0.866 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 Y N 0.928 121.141 120.300 -0.144 0.000 2.165 153 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 153 Y C 1.985 177.762 175.900 -0.205 0.000 1.155 153 Y CA 1.138 59.100 58.100 -0.230 0.000 1.164 153 Y CB -0.513 37.723 38.460 -0.373 0.000 0.978 153 Y HN 0.223 nan 8.280 nan 0.000 0.513 154 Y N 0.347 120.579 120.300 -0.114 0.000 2.263 154 Y HA -0.078 4.471 4.550 -0.001 0.000 0.292 154 Y C 2.614 178.409 175.900 -0.176 0.000 1.130 154 Y CA 1.429 59.420 58.100 -0.182 0.000 1.179 154 Y CB -0.619 37.837 38.460 -0.005 0.000 0.998 154 Y HN 0.050 nan 8.280 nan 0.000 0.532 155 K N -0.057 120.358 120.400 0.024 0.000 2.025 155 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 155 K C 1.980 178.529 176.600 -0.085 0.000 1.049 155 K CA 1.428 57.703 56.287 -0.021 0.000 0.933 155 K CB -0.131 32.366 32.500 -0.004 0.000 0.714 155 K HN 0.285 nan 8.250 nan 0.000 0.438 156 A N -0.593 122.150 122.820 -0.129 0.000 2.013 156 A HA 0.065 4.385 4.320 -0.001 0.000 0.204 156 A C 1.874 179.334 177.584 -0.206 0.000 1.262 156 A CA 0.718 52.667 52.037 -0.147 0.000 0.800 156 A CB 0.049 18.975 19.000 -0.123 0.000 0.909 156 A HN 0.299 nan 8.150 nan 0.000 0.472 157 T N -0.784 113.593 114.554 -0.295 0.000 3.010 157 T HA 0.032 4.382 4.350 -0.001 0.000 0.252 157 T C 1.706 176.165 174.700 -0.402 0.000 1.047 157 T CA 0.999 62.900 62.100 -0.332 0.000 1.140 157 T CB 0.025 68.725 68.868 -0.281 0.000 0.885 157 T HN 0.524 nan 8.240 nan 0.000 0.464 158 E N 1.159 121.037 120.200 -0.536 0.000 2.085 158 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 158 E C -0.841 175.643 176.600 -0.193 0.000 0.994 158 E CA 1.148 57.333 56.400 -0.358 0.000 0.801 158 E CB -0.563 29.000 29.700 -0.227 0.000 0.743 158 E HN 0.330 nan 8.360 nan 0.000 0.453 159 P HA -0.171 nan 4.420 nan 0.000 0.220 159 P C 1.188 178.435 177.300 -0.088 0.000 1.144 159 P CA 0.877 63.913 63.100 -0.107 0.000 0.800 159 P CB 0.098 31.726 31.700 -0.121 0.000 0.772 160 V N -0.378 119.469 119.914 -0.113 0.000 2.358 160 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 160 V C 2.298 178.453 176.094 0.103 0.000 1.047 160 V CA 1.469 63.750 62.300 -0.032 0.000 1.035 160 V CB -0.968 30.835 31.823 -0.033 0.000 0.658 160 V HN 0.047 nan 8.190 nan 0.000 0.452 161 I N 0.960 121.518 120.570 -0.020 0.000 2.118 161 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 161 I C 2.727 178.849 176.117 0.007 0.000 1.070 161 I CA 2.234 63.494 61.300 -0.065 0.000 1.327 161 I CB -1.804 35.990 38.000 -0.344 0.000 1.034 161 I HN 0.327 nan 8.210 nan 0.000 0.405 162 A N 0.144 122.959 122.820 -0.009 0.000 2.019 162 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 162 A C 2.285 179.887 177.584 0.030 0.000 1.164 162 A CA 1.231 53.275 52.037 0.010 0.000 0.644 162 A CB -0.966 18.036 19.000 0.003 0.000 0.805 162 A HN 0.394 nan 8.150 nan 0.000 0.449 163 F N -0.738 119.123 119.950 -0.149 0.000 2.084 163 F HA -0.140 4.385 4.527 -0.002 0.000 0.296 163 F C 2.005 177.630 175.800 -0.291 0.000 1.111 163 F CA 1.717 59.557 58.000 -0.266 0.000 1.224 163 F CB -0.333 38.417 39.000 -0.417 0.000 0.991 163 F HN 0.286 nan 8.300 nan 0.000 0.471 164 Y N 0.215 120.572 120.300 0.095 0.000 2.457 164 Y HA -0.045 4.504 4.550 -0.000 0.000 0.292 164 Y C 2.296 178.163 175.900 -0.056 0.000 1.125 164 Y CA 1.078 59.170 58.100 -0.012 0.000 1.254 164 Y CB -0.885 37.637 38.460 0.104 0.000 1.012 164 Y HN 0.148 nan 8.280 nan 0.000 0.555 165 E N 1.323 121.568 120.200 0.075 0.000 2.130 165 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 165 E C 1.680 178.272 176.600 -0.014 0.000 0.998 165 E CA 1.658 58.076 56.400 0.030 0.000 0.806 165 E CB -0.146 29.566 29.700 0.019 0.000 0.738 165 E HN 0.348 nan 8.360 nan 0.000 0.459 166 K N -0.268 120.090 120.400 -0.070 0.000 2.152 166 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 166 K C 2.052 178.606 176.600 -0.078 0.000 1.048 166 K CA 1.458 57.688 56.287 -0.095 0.000 0.933 166 K CB -0.110 32.286 32.500 -0.173 0.000 0.721 166 K HN 0.123 nan 8.250 nan 0.000 0.447 167 R N -0.575 119.886 120.500 -0.064 0.000 2.310 167 R HA 0.059 4.398 4.340 -0.001 0.000 0.202 167 R C 0.974 177.267 176.300 -0.011 0.000 0.933 167 R CA 0.545 56.625 56.100 -0.033 0.000 1.054 167 R CB 0.503 30.802 30.300 -0.002 0.000 0.985 167 R HN 0.348 nan 8.270 nan 0.000 0.489 168 G N 2.117 110.914 108.800 -0.005 0.000 2.143 168 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 168 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 168 G C 0.658 175.553 174.900 -0.008 0.000 0.981 168 G CA 0.480 45.577 45.100 -0.005 0.000 0.665 168 G HN 0.522 nan 8.290 nan 0.000 0.528 169 I N -1.919 118.650 120.570 -0.002 0.000 3.956 169 I HA 0.525 4.694 4.170 -0.001 0.000 0.333 169 I C 0.573 176.670 176.117 -0.033 0.000 1.302 169 I CA -0.552 60.731 61.300 -0.028 0.000 1.122 169 I CB 0.442 38.412 38.000 -0.051 0.000 1.013 169 I HN -0.062 nan 8.210 nan 0.000 0.405 170 V N 3.360 123.272 119.914 -0.002 0.000 2.583 170 V HA 0.394 4.513 4.120 -0.001 0.000 0.287 170 V C 0.115 176.173 176.094 -0.060 0.000 1.051 170 V CA -0.244 62.060 62.300 0.007 0.000 1.010 170 V CB 0.844 32.703 31.823 0.060 0.000 0.988 170 V HN 0.328 nan 8.190 nan 0.000 0.478 171 R N 3.617 124.047 120.500 -0.117 0.000 2.483 171 R HA 0.428 4.767 4.340 -0.001 0.000 0.303 171 R C -0.573 175.606 176.300 -0.201 0.000 0.987 171 R CA -0.731 55.138 56.100 -0.385 0.000 0.881 171 R CB 1.817 31.687 30.300 -0.717 0.000 1.177 171 R HN 0.702 nan 8.270 nan 0.000 0.451 172 K N 1.793 122.150 120.400 -0.073 0.000 2.110 172 K HA 0.503 4.822 4.320 -0.001 0.000 0.263 172 K C -0.371 176.289 176.600 0.100 0.000 0.975 172 K CA -0.646 55.663 56.287 0.036 0.000 0.895 172 K CB 1.315 33.830 32.500 0.024 0.000 1.060 172 K HN 0.401 nan 8.250 nan 0.000 0.448 173 V N 1.009 120.927 119.914 0.006 0.000 2.638 173 V HA 0.374 4.493 4.120 -0.001 0.000 0.306 173 V C -0.764 175.290 176.094 -0.065 0.000 1.052 173 V CA -1.198 61.116 62.300 0.024 0.000 0.885 173 V CB 1.545 33.404 31.823 0.060 0.000 0.999 173 V HN 0.831 nan 8.190 nan 0.000 0.424 174 N N 3.716 122.389 118.700 -0.045 0.000 2.416 174 N HA 0.296 5.035 4.740 -0.001 0.000 0.271 174 N C 0.888 176.376 175.510 -0.036 0.000 1.245 174 N CA 0.608 53.627 53.050 -0.052 0.000 0.940 174 N CB 1.582 40.050 38.487 -0.032 0.000 1.175 174 N HN 1.043 nan 8.380 nan 0.000 0.483 175 A N 3.694 126.486 122.820 -0.047 0.000 2.251 175 A HA 0.051 4.371 4.320 -0.001 0.000 0.209 175 A C 0.512 178.087 177.584 -0.016 0.000 1.187 175 A CA 0.186 52.207 52.037 -0.027 0.000 0.823 175 A CB -0.083 18.894 19.000 -0.037 0.000 0.846 175 A HN 0.640 nan 8.150 nan 0.000 0.486 176 E N -0.286 119.905 120.200 -0.015 0.000 2.318 176 E HA 0.491 4.840 4.350 -0.001 0.000 0.265 176 E C 0.693 177.291 176.600 -0.004 0.000 1.069 176 E CA 0.470 56.865 56.400 -0.007 0.000 0.893 176 E CB 0.686 30.383 29.700 -0.005 0.000 1.076 176 E HN 0.660 nan 8.360 nan 0.000 0.414 177 G N 1.117 109.917 108.800 -0.001 0.000 2.627 177 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.214 177 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.214 177 G C -0.125 174.777 174.900 0.005 0.000 1.331 177 G CA -0.278 44.823 45.100 0.002 0.000 0.891 177 G HN 0.838 nan 8.290 nan 0.000 0.539 178 S N -0.955 114.749 115.700 0.008 0.000 2.593 178 S HA 0.467 4.936 4.470 -0.001 0.000 0.269 178 S C 1.628 176.238 174.600 0.018 0.000 1.334 178 S CA 0.230 58.436 58.200 0.010 0.000 1.015 178 S CB 1.634 64.841 63.200 0.012 0.000 0.912 178 S HN 1.680 nan 8.310 nan 0.000 0.541 179 V N 1.359 121.281 119.914 0.013 0.000 2.392 179 V HA -0.174 3.945 4.120 -0.001 0.000 0.249 179 V C 2.099 178.225 176.094 0.054 0.000 1.059 179 V CA 2.322 64.632 62.300 0.016 0.000 1.051 179 V CB -0.968 30.846 31.823 -0.015 0.000 0.658 179 V HN 0.845 nan 8.190 nan 0.000 0.455 180 D N -0.070 120.361 120.400 0.053 0.000 2.123 180 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 180 D C 2.446 178.806 176.300 0.100 0.000 0.976 180 D CA 1.602 55.660 54.000 0.096 0.000 0.831 180 D CB -0.306 40.532 40.800 0.064 0.000 0.974 180 D HN 0.577 nan 8.370 nan 0.000 0.469 181 S N -0.000 115.733 115.700 0.055 0.000 2.399 181 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 181 S C 2.147 176.769 174.600 0.037 0.000 1.022 181 S CA 1.032 59.252 58.200 0.034 0.000 0.983 181 S CB -0.596 62.613 63.200 0.015 0.000 0.803 181 S HN 0.083 nan 8.310 nan 0.000 0.480 182 V N 0.703 120.654 119.914 0.060 0.000 2.379 182 V HA -0.014 4.105 4.120 -0.001 0.000 0.245 182 V C 2.096 178.258 176.094 0.113 0.000 1.044 182 V CA 1.891 64.229 62.300 0.064 0.000 1.036 182 V CB -1.003 30.856 31.823 0.059 0.000 0.664 182 V HN 0.585 nan 8.190 nan 0.000 0.453 183 F N 1.730 121.672 119.950 -0.013 0.000 2.171 183 F HA -0.226 4.300 4.527 -0.001 0.000 0.300 183 F C 2.759 178.556 175.800 -0.005 0.000 1.090 183 F CA 1.392 59.389 58.000 -0.004 0.000 1.293 183 F CB -0.044 38.958 39.000 0.004 0.000 1.013 183 F HN 0.288 nan 8.300 nan 0.000 0.486 184 S N 0.068 115.743 115.700 -0.041 0.000 2.374 184 S HA -0.323 4.147 4.470 -0.001 0.000 0.227 184 S C 1.772 176.257 174.600 -0.192 0.000 1.037 184 S CA 1.617 59.730 58.200 -0.144 0.000 1.024 184 S CB -0.913 62.253 63.200 -0.057 0.000 0.861 184 S HN 0.616 nan 8.310 nan 0.000 0.456 185 Q N 0.621 120.335 119.800 -0.144 0.000 2.079 185 Q HA -0.012 4.327 4.340 -0.001 0.000 0.200 185 Q C 2.468 178.326 176.000 -0.238 0.000 0.974 185 Q CA 1.549 57.232 55.803 -0.200 0.000 0.840 185 Q CB -0.539 28.131 28.738 -0.113 0.000 0.898 185 Q HN 0.518 nan 8.270 nan 0.000 0.430 186 V N 0.331 120.160 119.914 -0.143 0.000 2.287 186 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 186 V C 2.329 178.283 176.094 -0.234 0.000 1.053 186 V CA 1.633 63.867 62.300 -0.110 0.000 1.027 186 V CB -0.601 31.210 31.823 -0.021 0.000 0.646 186 V HN 0.522 nan 8.190 nan 0.000 0.447 187 C N -0.395 118.661 119.300 -0.406 0.000 2.425 187 C HA -0.144 4.315 4.460 -0.001 0.000 0.277 187 C C 2.986 177.878 174.990 -0.164 0.000 1.280 187 C CA 1.559 60.398 59.018 -0.299 0.000 1.744 187 C CB -1.296 26.209 27.740 -0.392 0.000 1.989 187 C HN 0.629 nan 8.230 nan 0.000 0.491 188 T N -0.431 113.994 114.554 -0.215 0.000 2.759 188 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 188 T C 1.624 176.236 174.700 -0.147 0.000 1.042 188 T CA 1.552 63.533 62.100 -0.198 0.000 1.140 188 T CB -0.366 68.332 68.868 -0.283 0.000 0.864 188 T HN 0.599 nan 8.240 nan 0.000 0.455 189 H N 0.531 119.547 119.070 -0.091 0.000 2.363 189 H HA 0.191 4.747 4.556 -0.001 0.000 0.301 189 H C 2.334 177.600 175.328 -0.104 0.000 1.074 189 H CA 0.794 56.792 56.048 -0.082 0.000 1.354 189 H CB -0.512 29.203 29.762 -0.079 0.000 1.397 189 H HN 0.297 nan 8.280 nan 0.000 0.516 190 L N 0.337 121.535 121.223 -0.042 0.000 2.072 190 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 190 L C 2.010 178.844 176.870 -0.060 0.000 1.079 190 L CA 1.024 55.762 54.840 -0.171 0.000 0.752 190 L CB -0.237 41.511 42.059 -0.520 0.000 0.906 190 L HN 0.091 nan 8.230 nan 0.000 0.436 191 D N 0.510 120.917 120.400 0.011 0.000 2.178 191 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 191 D C 2.162 178.482 176.300 0.033 0.000 0.980 191 D CA 1.375 55.411 54.000 0.060 0.000 0.842 191 D CB -0.004 40.823 40.800 0.045 0.000 0.948 191 D HN 0.287 nan 8.370 nan 0.000 0.472 192 A N -0.304 122.529 122.820 0.022 0.000 2.121 192 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 192 A C 2.116 179.715 177.584 0.024 0.000 1.154 192 A CA 0.733 52.786 52.037 0.026 0.000 0.679 192 A CB -0.263 18.761 19.000 0.040 0.000 0.795 192 A HN 0.220 nan 8.150 nan 0.000 0.458 193 L N -1.438 119.796 121.223 0.019 0.000 2.467 193 L HA 0.280 4.620 4.340 -0.001 0.000 0.213 193 L C 0.758 177.646 176.870 0.029 0.000 1.053 193 L CA 0.011 54.860 54.840 0.015 0.000 0.847 193 L CB -0.053 42.004 42.059 -0.003 0.000 1.075 193 L HN 0.213 nan 8.230 nan 0.000 0.479 194 L N 0.000 121.247 121.223 0.041 0.000 2.949 194 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 194 L CA 0.000 54.885 54.840 0.075 0.000 0.813 194 L CB 0.000 42.131 42.059 0.120 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502