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 1ayv_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.080 52.037 0.071 0.000 0.836 1 A CB 0.000 19.062 19.000 0.104 0.000 0.831 2 P HA 0.278 nan 4.420 nan 0.000 0.267 2 P C -0.293 177.096 177.300 0.150 0.000 1.201 2 P CA 0.125 63.258 63.100 0.055 0.000 0.775 2 P CB 0.491 32.170 31.700 -0.035 0.000 0.854 3 D N -1.016 119.430 120.400 0.077 0.000 2.349 3 D HA 0.065 4.705 4.640 0.001 0.000 0.224 3 D C 0.230 176.608 176.300 0.131 0.000 1.029 3 D CA 0.891 54.955 54.000 0.106 0.000 0.879 3 D CB 0.132 40.941 40.800 0.015 0.000 0.906 3 D HN 0.189 nan 8.370 nan 0.000 0.528 4 S N -0.411 115.273 115.700 -0.027 0.000 2.543 4 S HA 0.566 5.036 4.470 0.001 0.000 0.273 4 S C -1.786 172.539 174.600 -0.457 0.000 1.152 4 S CA -0.670 57.376 58.200 -0.258 0.000 0.910 4 S CB 1.455 64.564 63.200 -0.152 0.000 1.105 4 S HN -0.158 nan 8.310 nan 0.000 0.465 5 V N 3.339 122.830 119.914 -0.704 0.000 3.000 5 V HA 0.631 4.752 4.120 0.001 0.000 0.300 5 V C -2.122 173.696 176.094 -0.461 0.000 1.251 5 V CA -0.513 61.427 62.300 -0.600 0.000 0.972 5 V CB 2.283 33.696 31.823 -0.685 0.000 1.065 5 V HN 0.968 nan 8.190 nan 0.000 0.431 6 D N 3.911 124.082 120.400 -0.383 0.000 2.421 6 D HA 0.338 4.978 4.640 0.001 0.000 0.254 6 D C 0.031 176.174 176.300 -0.263 0.000 1.238 6 D CA -0.175 53.692 54.000 -0.222 0.000 0.919 6 D CB 1.252 41.965 40.800 -0.143 0.000 1.152 6 D HN 0.513 nan 8.370 nan 0.000 0.552 7 Y N 2.032 122.263 120.300 -0.115 0.000 2.421 7 Y HA -0.055 4.496 4.550 0.001 0.000 0.292 7 Y C 2.270 178.166 175.900 -0.006 0.000 1.136 7 Y CA 0.912 58.932 58.100 -0.132 0.000 1.255 7 Y CB 0.185 38.576 38.460 -0.115 0.000 0.991 7 Y HN 0.290 nan 8.280 nan 0.000 0.552 8 R N 0.197 120.769 120.500 0.120 0.000 2.081 8 R HA -0.140 4.200 4.340 0.001 0.000 0.235 8 R C 1.894 178.222 176.300 0.047 0.000 1.131 8 R CA 1.411 57.566 56.100 0.090 0.000 0.960 8 R CB -0.257 30.036 30.300 -0.012 0.000 0.856 8 R HN 0.275 nan 8.270 nan 0.000 0.436 9 K N 0.577 120.966 120.400 -0.018 0.000 2.439 9 K HA -0.050 4.270 4.320 0.001 0.000 0.197 9 K C 1.519 178.111 176.600 -0.014 0.000 1.041 9 K CA 0.780 57.047 56.287 -0.032 0.000 0.970 9 K CB 0.176 32.631 32.500 -0.075 0.000 0.773 9 K HN 0.125 nan 8.250 nan 0.000 0.479 10 K N -0.436 119.962 120.400 -0.003 0.000 2.393 10 K HA 0.034 4.355 4.320 0.001 0.000 0.193 10 K C 0.717 177.489 176.600 0.287 0.000 1.026 10 K CA 0.519 56.844 56.287 0.064 0.000 1.064 10 K CB 0.711 33.117 32.500 -0.156 0.000 0.833 10 K HN 0.274 nan 8.250 nan 0.000 0.521 11 G N 1.070 110.020 108.800 0.250 0.000 2.160 11 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 11 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 11 G C 0.211 175.290 174.900 0.299 0.000 1.022 11 G CA 0.017 45.254 45.100 0.228 0.000 0.741 11 G HN 0.276 nan 8.290 nan 0.000 0.508 12 Y N -0.631 119.749 120.300 0.132 0.000 2.510 12 Y HA 0.378 4.928 4.550 0.000 0.000 0.273 12 Y C 1.593 177.556 175.900 0.105 0.000 1.119 12 Y CA 0.066 58.245 58.100 0.132 0.000 1.286 12 Y CB 0.671 39.255 38.460 0.205 0.000 1.061 12 Y HN 0.209 nan 8.280 nan 0.000 0.542 13 V N 1.207 121.283 119.914 0.270 0.000 2.435 13 V HA 0.299 4.419 4.120 0.001 0.000 0.290 13 V C 0.380 176.569 176.094 0.159 0.000 1.030 13 V CA -1.048 61.377 62.300 0.209 0.000 0.881 13 V CB 1.264 33.242 31.823 0.258 0.000 0.983 13 V HN 0.224 nan 8.190 nan 0.000 0.445 14 T N 3.595 118.225 114.554 0.125 0.000 2.816 14 T HA 0.489 4.840 4.350 0.001 0.000 0.282 14 T C -2.427 172.342 174.700 0.116 0.000 0.993 14 T CA -1.703 60.458 62.100 0.102 0.000 0.994 14 T CB 0.993 69.906 68.868 0.076 0.000 1.025 14 T HN 0.442 nan 8.240 nan 0.000 0.529 15 P HA 0.144 nan 4.420 nan 0.000 0.270 15 P C -0.490 176.860 177.300 0.083 0.000 1.221 15 P CA -0.495 62.667 63.100 0.103 0.000 0.788 15 P CB 0.211 31.960 31.700 0.081 0.000 0.904 16 V N 3.098 123.060 119.914 0.081 0.000 2.572 16 V HA 0.041 4.161 4.120 0.001 0.000 0.291 16 V C 0.825 176.908 176.094 -0.018 0.000 1.039 16 V CA 0.462 62.767 62.300 0.008 0.000 1.055 16 V CB -0.043 31.795 31.823 0.024 0.000 0.969 16 V HN 0.450 nan 8.190 nan 0.000 0.482 17 K N 3.456 123.799 120.400 -0.095 0.000 2.210 17 K HA 0.475 4.795 4.320 0.001 0.000 0.236 17 K C -0.389 176.027 176.600 -0.308 0.000 1.016 17 K CA -0.929 55.268 56.287 -0.151 0.000 0.913 17 K CB 0.978 33.424 32.500 -0.090 0.000 1.141 17 K HN 0.546 nan 8.250 nan 0.000 0.462 18 N N 1.533 120.024 118.700 -0.349 0.000 2.461 18 N HA 0.033 4.774 4.740 0.001 0.000 0.284 18 N C 0.431 175.671 175.510 -0.451 0.000 1.049 18 N CA -0.157 52.706 53.050 -0.311 0.000 0.889 18 N CB 1.404 39.841 38.487 -0.083 0.000 1.365 18 N HN 0.560 nan 8.380 nan 0.000 0.499 19 Q N 2.602 122.058 119.800 -0.573 0.000 2.230 19 Q HA 0.161 4.501 4.340 0.001 0.000 0.202 19 Q C 0.976 177.059 176.000 0.138 0.000 0.963 19 Q CA 0.828 56.425 55.803 -0.342 0.000 0.866 19 Q CB -0.064 28.531 28.738 -0.237 0.000 0.931 19 Q HN 0.694 nan 8.270 nan 0.000 0.452 20 G N 1.189 110.018 108.800 0.048 0.000 2.539 20 G HA2 -0.277 3.684 3.960 0.001 0.000 0.256 20 G HA3 -0.277 3.684 3.960 0.001 0.000 0.256 20 G C -0.547 174.369 174.900 0.026 0.000 1.233 20 G CA 0.004 45.143 45.100 0.065 0.000 0.936 20 G HN 0.307 nan 8.290 nan 0.000 0.571 21 Q N 0.253 120.069 119.800 0.027 0.000 3.207 21 Q HA 0.437 4.777 4.340 0.001 0.000 0.335 21 Q C -0.013 176.010 176.000 0.039 0.000 1.374 21 Q CA 0.442 56.245 55.803 -0.001 0.000 1.023 21 Q CB -0.022 28.703 28.738 -0.021 0.000 1.576 21 Q HN 0.994 nan 8.270 nan 0.000 0.515 22 c N -1.305 117.346 118.600 0.086 0.000 2.811 22 c HA 0.627 5.197 4.570 0.001 0.000 0.352 22 c C 0.935 175.116 174.090 0.151 0.000 1.098 22 c CA -0.578 55.823 56.329 0.121 0.000 1.295 22 c CB 1.208 43.814 42.510 0.159 0.000 1.758 22 c HN 0.706 nan 8.230 nan 0.000 0.488 23 G N 3.976 112.866 108.800 0.150 0.000 3.284 23 G HA2 0.281 4.242 3.960 0.001 0.000 0.251 23 G HA3 0.281 4.242 3.960 0.001 0.000 0.251 23 G C 0.824 175.875 174.900 0.252 0.000 0.913 23 G CA 0.491 45.707 45.100 0.192 0.000 1.947 23 G HN 1.347 nan 8.290 nan 0.000 0.635 24 S N -1.010 114.781 115.700 0.151 0.000 2.614 24 S HA -0.040 4.430 4.470 0.001 0.000 0.230 24 S C 2.216 176.681 174.600 -0.225 0.000 0.952 24 S CA 0.144 58.258 58.200 -0.144 0.000 0.949 24 S CB -0.880 62.328 63.200 0.013 0.000 0.786 24 S HN 0.730 nan 8.310 nan 0.000 0.478 25 C N 1.427 120.734 119.300 0.011 0.000 2.385 25 C HA -0.137 4.323 4.460 0.001 0.000 0.275 25 C C 2.747 177.663 174.990 -0.123 0.000 1.207 25 C CA 0.843 59.857 59.018 -0.006 0.000 1.760 25 C CB -2.104 25.676 27.740 0.067 0.000 2.051 25 C HN 0.883 nan 8.230 nan 0.000 0.467 26 W N 2.800 124.040 121.300 -0.101 0.000 2.338 26 W HA -0.051 4.609 4.660 0.000 0.000 0.304 26 W C 2.320 178.735 176.519 -0.174 0.000 1.212 26 W CA 1.596 58.835 57.345 -0.176 0.000 1.264 26 W CB -1.723 27.604 29.460 -0.223 0.000 1.142 26 W HN 0.514 nan 8.180 nan 0.000 0.512 27 A N 1.281 123.458 122.820 -1.071 0.000 1.858 27 A HA -0.130 4.190 4.320 0.001 0.000 0.216 27 A C 1.949 179.189 177.584 -0.573 0.000 1.190 27 A CA 1.895 53.335 52.037 -0.995 0.000 0.617 27 A CB -1.545 16.616 19.000 -1.398 0.000 0.827 27 A HN 0.206 nan 8.150 nan 0.000 0.443 28 F N 0.250 119.932 119.950 -0.447 0.000 2.161 28 F HA -0.166 4.362 4.527 0.001 0.000 0.300 28 F C 2.990 178.658 175.800 -0.219 0.000 1.089 28 F CA 1.645 59.459 58.000 -0.311 0.000 1.282 28 F CB -0.419 38.387 39.000 -0.323 0.000 1.010 28 F HN 0.268 nan 8.300 nan 0.000 0.485 29 S N -0.851 114.817 115.700 -0.053 0.000 2.383 29 S HA -0.148 4.323 4.470 0.001 0.000 0.227 29 S C 2.274 176.878 174.600 0.007 0.000 1.026 29 S CA 1.622 59.792 58.200 -0.050 0.000 0.981 29 S CB -0.378 62.766 63.200 -0.094 0.000 0.818 29 S HN 0.300 nan 8.310 nan 0.000 0.472 30 S N 0.650 116.312 115.700 -0.063 0.000 2.371 30 S HA -0.002 4.468 4.470 0.001 0.000 0.224 30 S C 1.888 176.589 174.600 0.167 0.000 1.029 30 S CA 1.110 59.307 58.200 -0.005 0.000 0.978 30 S CB -0.486 62.516 63.200 -0.331 0.000 0.833 30 S HN 0.386 nan 8.310 nan 0.000 0.466 31 V N 1.903 121.819 119.914 0.003 0.000 2.407 31 V HA -0.156 3.964 4.120 0.001 0.000 0.248 31 V C 2.555 178.681 176.094 0.053 0.000 1.055 31 V CA 1.976 64.277 62.300 0.002 0.000 1.049 31 V CB -1.340 30.405 31.823 -0.129 0.000 0.662 31 V HN 0.601 nan 8.190 nan 0.000 0.455 32 G N -0.800 108.034 108.800 0.056 0.000 2.422 32 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 32 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 32 G C 1.743 176.698 174.900 0.091 0.000 1.146 32 G CA 0.990 46.131 45.100 0.069 0.000 0.769 32 G HN 0.610 nan 8.290 nan 0.000 0.547 33 A N 0.551 123.459 122.820 0.147 0.000 1.873 33 A HA 0.164 4.484 4.320 0.001 0.000 0.215 33 A C 2.423 180.058 177.584 0.084 0.000 1.186 33 A CA 1.101 53.225 52.037 0.145 0.000 0.616 33 A CB -0.398 18.775 19.000 0.289 0.000 0.823 33 A HN 0.333 nan 8.150 nan 0.000 0.442 34 L N -0.705 120.595 121.223 0.128 0.000 2.046 34 L HA -0.223 4.117 4.340 0.001 0.000 0.208 34 L C 2.588 179.479 176.870 0.034 0.000 1.077 34 L CA 1.697 56.580 54.840 0.073 0.000 0.747 34 L CB -0.607 41.524 42.059 0.120 0.000 0.896 34 L HN 0.465 nan 8.230 nan 0.000 0.432 35 E N -0.065 120.159 120.200 0.041 0.000 2.097 35 E HA -0.212 4.139 4.350 0.001 0.000 0.196 35 E C 2.186 178.777 176.600 -0.015 0.000 1.000 35 E CA 1.188 57.599 56.400 0.018 0.000 0.804 35 E CB -0.311 29.410 29.700 0.035 0.000 0.740 35 E HN 0.573 nan 8.360 nan 0.000 0.454 36 G N 0.577 109.382 108.800 0.008 0.000 2.402 36 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 36 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 36 G C 1.484 176.346 174.900 -0.064 0.000 1.162 36 G CA 0.369 45.473 45.100 0.006 0.000 0.777 36 G HN 0.086 nan 8.290 nan 0.000 0.539 37 Q N -0.171 119.608 119.800 -0.034 0.000 2.124 37 Q HA -0.015 4.325 4.340 0.001 0.000 0.202 37 Q C 2.546 178.510 176.000 -0.061 0.000 0.977 37 Q CA 0.667 56.448 55.803 -0.037 0.000 0.850 37 Q CB -0.728 27.994 28.738 -0.025 0.000 0.901 37 Q HN 0.466 nan 8.270 nan 0.000 0.429 38 L N 1.294 122.482 121.223 -0.059 0.000 2.046 38 L HA -0.183 4.157 4.340 0.001 0.000 0.208 38 L C 2.232 179.038 176.870 -0.107 0.000 1.077 38 L CA 1.934 56.739 54.840 -0.058 0.000 0.747 38 L CB -0.556 41.484 42.059 -0.033 0.000 0.896 38 L HN 0.022 nan 8.230 nan 0.000 0.432 39 K N 0.288 120.574 120.400 -0.189 0.000 2.026 39 K HA -0.241 4.079 4.320 0.001 0.000 0.208 39 K C 2.273 178.667 176.600 -0.343 0.000 1.048 39 K CA 2.125 58.223 56.287 -0.314 0.000 0.929 39 K CB -0.392 31.789 32.500 -0.532 0.000 0.713 39 K HN 0.382 nan 8.250 nan 0.000 0.439 40 K N -0.046 120.145 120.400 -0.348 0.000 2.026 40 K HA -0.177 4.143 4.320 0.001 0.000 0.208 40 K C 1.760 178.332 176.600 -0.046 0.000 1.048 40 K CA 1.672 57.879 56.287 -0.133 0.000 0.929 40 K CB -0.074 32.457 32.500 0.051 0.000 0.713 40 K HN -0.084 nan 8.250 nan 0.000 0.439 41 K N -0.247 120.127 120.400 -0.045 0.000 2.116 41 K HA -0.034 4.286 4.320 0.001 0.000 0.203 41 K C 1.993 178.580 176.600 -0.023 0.000 1.052 41 K CA 1.790 58.064 56.287 -0.020 0.000 0.952 41 K CB -0.053 32.439 32.500 -0.014 0.000 0.729 41 K HN 0.524 nan 8.250 nan 0.000 0.446 42 T N -5.115 109.416 114.554 -0.038 0.000 2.990 42 T HA 0.252 4.602 4.350 0.001 0.000 0.249 42 T C 1.460 176.140 174.700 -0.035 0.000 1.039 42 T CA 0.565 62.648 62.100 -0.028 0.000 1.036 42 T CB 0.597 69.451 68.868 -0.024 0.000 0.994 42 T HN 0.223 nan 8.240 nan 0.000 0.489 43 G N 1.587 110.350 108.800 -0.062 0.000 2.199 43 G HA2 -0.227 3.733 3.960 0.001 0.000 0.254 43 G HA3 -0.227 3.733 3.960 0.001 0.000 0.254 43 G C -0.015 174.850 174.900 -0.059 0.000 0.982 43 G CA 0.202 45.266 45.100 -0.061 0.000 0.632 43 G HN 0.680 nan 8.290 nan 0.000 0.529 44 K N -0.327 120.041 120.400 -0.055 0.000 2.118 44 K HA 0.664 4.984 4.320 0.001 0.000 0.267 44 K C -0.756 175.812 176.600 -0.053 0.000 0.991 44 K CA -0.751 55.513 56.287 -0.038 0.000 0.916 44 K CB 1.885 34.373 32.500 -0.020 0.000 1.041 44 K HN 0.166 nan 8.250 nan 0.000 0.455 45 L N 5.455 126.659 121.223 -0.031 0.000 2.388 45 L HA 0.347 4.687 4.340 0.001 0.000 0.267 45 L C -1.375 175.497 176.870 0.003 0.000 0.995 45 L CA -0.522 54.303 54.840 -0.024 0.000 0.864 45 L CB 0.882 42.931 42.059 -0.016 0.000 1.216 45 L HN 0.427 nan 8.230 nan 0.000 0.430 46 L N 1.087 122.315 121.223 0.007 0.000 2.327 46 L HA 0.678 5.018 4.340 0.001 0.000 0.258 46 L C -0.883 176.003 176.870 0.027 0.000 1.024 46 L CA -0.851 54.001 54.840 0.021 0.000 0.825 46 L CB 1.588 43.659 42.059 0.021 0.000 1.386 46 L HN 0.402 nan 8.230 nan 0.000 0.417 47 N N 1.772 120.493 118.700 0.034 0.000 2.458 47 N HA 0.467 5.207 4.740 0.001 0.000 0.270 47 N C -0.185 175.341 175.510 0.028 0.000 1.102 47 N CA -0.241 52.830 53.050 0.035 0.000 0.967 47 N CB 1.958 40.472 38.487 0.044 0.000 1.078 47 N HN 0.530 nan 8.380 nan 0.000 0.471 48 L N 0.211 121.442 121.223 0.013 0.000 2.448 48 L HA 0.287 4.627 4.340 0.001 0.000 0.258 48 L C 1.104 177.954 176.870 -0.033 0.000 1.104 48 L CA -0.639 54.205 54.840 0.006 0.000 0.800 48 L CB 0.716 42.781 42.059 0.010 0.000 1.241 48 L HN 0.399 nan 8.230 nan 0.000 0.472 49 S N 1.609 117.287 115.700 -0.038 0.000 2.415 49 S HA 0.271 4.741 4.470 0.001 0.000 0.313 49 S C -1.492 172.960 174.600 -0.246 0.000 1.067 49 S CA -1.593 56.545 58.200 -0.102 0.000 1.099 49 S CB 0.600 63.775 63.200 -0.043 0.000 0.991 49 S HN 0.342 nan 8.310 nan 0.000 0.491 50 P HA -0.088 nan 4.420 nan 0.000 0.222 50 P C 1.180 178.192 177.300 -0.481 0.000 1.153 50 P CA 0.628 63.357 63.100 -0.618 0.000 0.798 50 P CB 0.314 31.253 31.700 -1.267 0.000 0.796 51 Q N 0.975 120.588 119.800 -0.312 0.000 2.167 51 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 51 Q C 2.199 177.806 176.000 -0.655 0.000 0.970 51 Q CA 1.655 57.280 55.803 -0.298 0.000 0.855 51 Q CB -1.176 27.508 28.738 -0.090 0.000 0.911 51 Q HN 0.267 nan 8.270 nan 0.000 0.438 52 N N -1.297 116.869 118.700 -0.891 0.000 2.069 52 N HA -0.193 4.548 4.740 0.001 0.000 0.191 52 N C 1.187 176.439 175.510 -0.430 0.000 1.031 52 N CA 1.109 53.617 53.050 -0.903 0.000 0.852 52 N CB 0.017 38.284 38.487 -0.367 0.000 1.018 52 N HN 0.183 nan 8.380 nan 0.000 0.423 53 L N 0.600 121.620 121.223 -0.339 0.000 2.027 53 L HA -0.078 4.262 4.340 0.001 0.000 0.206 53 L C 2.368 179.153 176.870 -0.143 0.000 1.074 53 L CA 0.911 55.593 54.840 -0.264 0.000 0.745 53 L CB -0.951 40.971 42.059 -0.229 0.000 0.898 53 L HN 0.065 nan 8.230 nan 0.000 0.433 54 V N 0.002 119.778 119.914 -0.229 0.000 2.282 54 V HA -0.320 3.800 4.120 0.001 0.000 0.249 54 V C 2.034 178.146 176.094 0.030 0.000 1.057 54 V CA 2.056 64.339 62.300 -0.028 0.000 1.032 54 V CB -0.616 31.144 31.823 -0.104 0.000 0.645 54 V HN 0.430 nan 8.190 nan 0.000 0.447 55 D N -1.330 119.033 120.400 -0.062 0.000 2.289 55 D HA -0.035 4.605 4.640 0.001 0.000 0.207 55 D C 1.859 178.137 176.300 -0.036 0.000 0.966 55 D CA 1.176 55.173 54.000 -0.005 0.000 0.868 55 D CB -0.084 40.771 40.800 0.091 0.000 0.943 55 D HN 0.504 nan 8.370 nan 0.000 0.514 56 c N 0.117 118.621 118.600 -0.161 0.000 2.935 56 c HA 0.200 4.771 4.570 0.001 0.000 0.308 56 c C 0.941 174.765 174.090 -0.443 0.000 1.263 56 c CA -0.443 55.725 56.329 -0.268 0.000 1.738 56 c CB 0.321 42.655 42.510 -0.294 0.000 2.237 56 c HN -0.035 nan 8.230 nan 0.000 0.600 57 V N 3.360 122.990 119.914 -0.473 0.000 2.370 57 V HA 0.105 4.225 4.120 0.001 0.000 0.257 57 V C 1.318 177.309 176.094 -0.172 0.000 1.064 57 V CA 0.720 62.805 62.300 -0.357 0.000 0.975 57 V CB 0.260 31.938 31.823 -0.241 0.000 1.067 57 V HN 0.641 nan 8.190 nan 0.000 0.485 58 S N 2.722 118.358 115.700 -0.108 0.000 2.474 58 S HA -0.119 4.352 4.470 0.001 0.000 0.235 58 S C 1.354 175.904 174.600 -0.083 0.000 0.997 58 S CA 0.569 58.727 58.200 -0.070 0.000 0.949 58 S CB -0.095 63.087 63.200 -0.030 0.000 0.766 58 S HN 0.746 nan 8.310 nan 0.000 0.517 59 E N 1.696 121.837 120.200 -0.099 0.000 2.299 59 E HA 0.198 4.549 4.350 0.001 0.000 0.193 59 E C 0.338 176.831 176.600 -0.178 0.000 0.998 59 E CA 0.229 56.564 56.400 -0.108 0.000 0.851 59 E CB -0.091 29.559 29.700 -0.083 0.000 0.795 59 E HN 0.685 nan 8.360 nan 0.000 0.492 60 N N 0.256 118.785 118.700 -0.286 0.000 2.478 60 N HA 0.151 4.892 4.740 0.001 0.000 0.275 60 N C -0.399 174.911 175.510 -0.333 0.000 1.221 60 N CA -0.449 52.304 53.050 -0.494 0.000 0.979 60 N CB 0.868 38.702 38.487 -1.089 0.000 1.202 60 N HN -0.081 nan 8.380 nan 0.000 0.564 61 D N 0.447 120.644 120.400 -0.339 0.000 2.463 61 D HA 0.142 4.782 4.640 0.001 0.000 0.224 61 D C 1.240 177.538 176.300 -0.003 0.000 1.174 61 D CA 0.013 53.930 54.000 -0.138 0.000 0.829 61 D CB 0.261 40.993 40.800 -0.113 0.000 0.993 61 D HN 0.790 nan 8.370 nan 0.000 0.497 62 G N 1.498 110.369 108.800 0.117 0.000 2.602 62 G HA2 -0.418 3.542 3.960 0.001 0.000 0.310 62 G HA3 -0.418 3.542 3.960 0.001 0.000 0.310 62 G C 1.264 176.407 174.900 0.405 0.000 1.183 62 G CA 0.435 45.741 45.100 0.343 0.000 0.979 62 G HN 0.432 nan 8.290 nan 0.000 0.545 63 c N 2.291 121.020 118.600 0.216 0.000 2.539 63 c HA 0.441 5.011 4.570 0.001 0.000 0.271 63 c C 2.500 176.682 174.090 0.153 0.000 1.412 63 c CA 0.963 57.404 56.329 0.186 0.000 1.729 63 c CB -1.125 41.450 42.510 0.108 0.000 1.739 63 c HN 1.112 nan 8.230 nan 0.000 0.570 64 G N -0.266 108.602 108.800 0.114 0.000 3.434 64 G HA2 0.490 4.451 3.960 0.001 0.000 0.258 64 G HA3 0.490 4.451 3.960 0.001 0.000 0.258 64 G C 0.615 175.516 174.900 0.001 0.000 1.128 64 G CA 0.743 45.869 45.100 0.045 0.000 0.792 64 G HN 0.829 nan 8.290 nan 0.000 0.539 65 G N -1.915 106.920 108.800 0.059 0.000 2.612 65 G HA2 0.508 4.468 3.960 0.001 0.000 0.686 65 G HA3 0.508 4.468 3.960 0.001 0.000 0.686 65 G C -0.038 174.448 174.900 -0.690 0.000 1.274 65 G CA -0.329 44.692 45.100 -0.132 0.000 0.849 65 G HN 1.718 nan 8.290 nan 0.000 0.595 66 G N -1.599 106.572 108.800 -1.049 0.000 2.320 66 G HA2 0.677 4.637 3.960 0.001 0.000 0.296 66 G HA3 0.677 4.637 3.960 0.001 0.000 0.296 66 G C -1.796 172.464 174.900 -1.067 0.000 1.306 66 G CA -0.336 43.921 45.100 -1.404 0.000 0.836 66 G HN 1.289 nan 8.290 nan 0.000 0.517 67 Y N -0.348 119.615 120.300 -0.563 0.000 2.485 67 Y HA 0.516 5.066 4.550 0.000 0.000 0.345 67 Y C 1.514 177.255 175.900 -0.265 0.000 0.998 67 Y CA -0.905 57.015 58.100 -0.300 0.000 1.059 67 Y CB 2.232 40.530 38.460 -0.269 0.000 1.234 67 Y HN 0.434 nan 8.280 nan 0.000 0.461 68 M N 0.112 119.643 119.600 -0.115 0.000 2.086 68 M HA -0.159 4.322 4.480 0.001 0.000 0.261 68 M C 2.194 178.067 176.300 -0.713 0.000 1.067 68 M CA 2.302 57.336 55.300 -0.444 0.000 1.116 68 M CB -1.108 31.264 32.600 -0.380 0.000 1.348 68 M HN 0.869 nan 8.290 nan 0.000 0.407 69 T N -1.337 112.948 114.554 -0.448 0.000 2.699 69 T HA -0.212 4.139 4.350 0.001 0.000 0.268 69 T C 1.650 176.093 174.700 -0.428 0.000 1.036 69 T CA 2.129 63.832 62.100 -0.661 0.000 1.147 69 T CB -1.189 67.224 68.868 -0.759 0.000 0.862 69 T HN 0.531 nan 8.240 nan 0.000 0.446 70 N N 1.897 120.453 118.700 -0.240 0.000 2.120 70 N HA 0.042 4.782 4.740 0.001 0.000 0.188 70 N C 2.382 177.875 175.510 -0.028 0.000 1.024 70 N CA 0.940 53.925 53.050 -0.109 0.000 0.852 70 N CB -0.383 38.029 38.487 -0.125 0.000 1.003 70 N HN 0.553 nan 8.380 nan 0.000 0.424 71 A N 0.872 123.636 122.820 -0.093 0.000 1.933 71 A HA -0.122 4.199 4.320 0.001 0.000 0.218 71 A C 1.667 179.316 177.584 0.107 0.000 1.175 71 A CA 1.192 53.245 52.037 0.027 0.000 0.628 71 A CB -0.656 18.334 19.000 -0.017 0.000 0.814 71 A HN 0.168 nan 8.150 nan 0.000 0.444 72 F N -0.299 119.689 119.950 0.064 0.000 2.113 72 F HA -0.105 4.423 4.527 0.001 0.000 0.297 72 F C 2.587 178.456 175.800 0.115 0.000 1.103 72 F CA 1.225 59.268 58.000 0.071 0.000 1.248 72 F CB -1.154 37.863 39.000 0.029 0.000 0.999 72 F HN 0.355 nan 8.300 nan 0.000 0.475 73 Q N -0.799 119.196 119.800 0.325 0.000 2.124 73 Q HA -0.272 4.068 4.340 0.001 0.000 0.202 73 Q C 2.274 178.362 176.000 0.146 0.000 0.977 73 Q CA 1.742 57.703 55.803 0.262 0.000 0.850 73 Q CB -0.533 28.364 28.738 0.264 0.000 0.901 73 Q HN 0.527 nan 8.270 nan 0.000 0.429 74 Y N -0.026 120.315 120.300 0.068 0.000 2.165 74 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 74 Y C 1.787 177.691 175.900 0.007 0.000 1.155 74 Y CA 1.620 59.731 58.100 0.020 0.000 1.164 74 Y CB -0.400 38.062 38.460 0.002 0.000 0.978 74 Y HN -0.044 nan 8.280 nan 0.000 0.513 75 V N 1.306 121.064 119.914 -0.259 0.000 2.515 75 V HA -0.285 3.835 4.120 0.001 0.000 0.250 75 V C 2.463 178.428 176.094 -0.214 0.000 1.058 75 V CA 2.127 64.240 62.300 -0.312 0.000 1.064 75 V CB -0.774 31.054 31.823 0.008 0.000 0.675 75 V HN 0.552 nan 8.190 nan 0.000 0.461 76 Q N 0.402 120.148 119.800 -0.089 0.000 2.020 76 Q HA -0.217 4.124 4.340 0.001 0.000 0.198 76 Q C 2.326 178.262 176.000 -0.106 0.000 0.974 76 Q CA 1.679 57.448 55.803 -0.057 0.000 0.829 76 Q CB -0.030 28.715 28.738 0.011 0.000 0.894 76 Q HN 0.585 nan 8.270 nan 0.000 0.433 77 K N 0.381 120.710 120.400 -0.119 0.000 2.097 77 K HA -0.149 4.171 4.320 0.001 0.000 0.206 77 K C 1.832 178.323 176.600 -0.182 0.000 1.049 77 K CA 1.400 57.619 56.287 -0.114 0.000 0.933 77 K CB -0.167 32.295 32.500 -0.063 0.000 0.717 77 K HN 0.171 nan 8.250 nan 0.000 0.442 78 N N 0.898 119.378 118.700 -0.366 0.000 2.459 78 N HA -0.088 4.652 4.740 0.001 0.000 0.181 78 N C -0.303 175.024 175.510 -0.305 0.000 1.046 78 N CA 0.507 53.290 53.050 -0.444 0.000 0.904 78 N CB 0.173 38.101 38.487 -0.932 0.000 0.964 78 N HN 0.049 nan 8.380 nan 0.000 0.444 79 R N -2.337 118.029 120.500 -0.224 0.000 3.951 79 R HA -0.141 4.199 4.340 0.001 0.000 0.352 79 R C 0.026 176.272 176.300 -0.090 0.000 1.178 79 R CA 0.575 56.606 56.100 -0.116 0.000 0.949 79 R CB -1.870 28.396 30.300 -0.055 0.000 1.452 79 R HN 0.431 nan 8.270 nan 0.000 0.540 80 G N -0.514 108.183 108.800 -0.171 0.000 2.316 80 G HA2 0.488 4.448 3.960 0.001 0.000 0.296 80 G HA3 0.488 4.448 3.960 0.001 0.000 0.296 80 G C -1.733 173.101 174.900 -0.110 0.000 1.399 80 G CA -0.363 44.701 45.100 -0.060 0.000 0.833 80 G HN 0.124 nan 8.290 nan 0.000 0.565 81 I N 0.100 120.732 120.570 0.103 0.000 2.722 81 I HA 0.395 4.565 4.170 0.001 0.000 0.292 81 I C -1.293 175.002 176.117 0.297 0.000 1.267 81 I CA -0.905 60.510 61.300 0.191 0.000 1.036 81 I CB 2.060 40.130 38.000 0.116 0.000 1.281 81 I HN 0.493 nan 8.210 nan 0.000 0.423 82 D N 4.493 125.129 120.400 0.393 0.000 2.360 82 D HA 0.200 4.840 4.640 0.001 0.000 0.242 82 D C 0.059 176.452 176.300 0.155 0.000 1.184 82 D CA 0.186 54.344 54.000 0.263 0.000 0.930 82 D CB 1.343 42.323 40.800 0.300 0.000 1.161 82 D HN 0.575 nan 8.370 nan 0.000 0.447 83 S N 0.059 115.828 115.700 0.115 0.000 2.603 83 S HA 0.059 4.529 4.470 0.001 0.000 0.268 83 S C 1.157 175.811 174.600 0.090 0.000 1.317 83 S CA -0.568 57.680 58.200 0.081 0.000 1.012 83 S CB 1.749 64.986 63.200 0.060 0.000 0.926 83 S HN 0.419 nan 8.310 nan 0.000 0.539 84 E N 1.381 121.621 120.200 0.067 0.000 2.114 84 E HA -0.242 4.108 4.350 0.001 0.000 0.199 84 E C 1.145 177.803 176.600 0.097 0.000 1.008 84 E CA 2.311 58.757 56.400 0.076 0.000 0.810 84 E CB -0.527 29.209 29.700 0.061 0.000 0.739 84 E HN 0.748 nan 8.360 nan 0.000 0.456 85 D N -0.139 120.306 120.400 0.075 0.000 2.104 85 D HA -0.163 4.477 4.640 0.001 0.000 0.194 85 D C 1.634 177.971 176.300 0.063 0.000 0.994 85 D CA 1.859 55.897 54.000 0.063 0.000 0.830 85 D CB -0.535 40.291 40.800 0.043 0.000 0.959 85 D HN 0.377 nan 8.370 nan 0.000 0.452 86 A N -1.187 121.674 122.820 0.069 0.000 2.235 86 A HA -0.084 4.237 4.320 0.001 0.000 0.208 86 A C 0.208 177.849 177.584 0.096 0.000 1.172 86 A CA 0.464 52.530 52.037 0.049 0.000 0.786 86 A CB -0.130 18.887 19.000 0.027 0.000 0.804 86 A HN 0.266 nan 8.150 nan 0.000 0.479 87 Y N -0.108 120.202 120.300 0.016 0.000 2.713 87 Y HA 0.232 4.783 4.550 0.001 0.000 0.276 87 Y C -2.803 173.117 175.900 0.034 0.000 1.047 87 Y CA -3.040 55.074 58.100 0.024 0.000 1.215 87 Y CB 0.883 39.371 38.460 0.046 0.000 1.134 87 Y HN 0.100 nan 8.280 nan 0.000 0.577 88 P HA -0.071 nan 4.420 nan 0.000 0.269 88 P C -0.462 176.961 177.300 0.205 0.000 1.211 88 P CA 0.212 63.420 63.100 0.181 0.000 0.781 88 P CB 1.113 32.883 31.700 0.116 0.000 0.877 89 Y N 2.012 122.352 120.300 0.068 0.000 2.377 89 Y HA 0.185 4.735 4.550 0.000 0.000 0.330 89 Y C 1.187 177.129 175.900 0.069 0.000 1.108 89 Y CA 0.159 58.291 58.100 0.053 0.000 1.308 89 Y CB 0.470 38.981 38.460 0.085 0.000 1.216 89 Y HN 0.158 nan 8.280 nan 0.000 0.518 90 V N 1.675 121.237 119.914 -0.585 0.000 3.562 90 V HA 0.377 4.497 4.120 0.001 0.000 0.270 90 V C 1.153 176.899 176.094 -0.580 0.000 1.418 90 V CA 0.188 62.243 62.300 -0.408 0.000 1.033 90 V CB 0.048 31.762 31.823 -0.182 0.000 0.820 90 V HN 1.226 nan 8.190 nan 0.000 0.441 91 G N 1.379 109.496 108.800 -1.138 0.000 2.176 91 G HA2 -0.223 3.737 3.960 0.001 0.000 0.252 91 G HA3 -0.223 3.737 3.960 0.001 0.000 0.252 91 G C -0.059 174.714 174.900 -0.212 0.000 1.024 91 G CA 0.645 45.384 45.100 -0.601 0.000 0.755 91 G HN 1.198 nan 8.290 nan 0.000 0.507 92 Q N -0.993 118.689 119.800 -0.197 0.000 2.386 92 Q HA 0.549 4.889 4.340 0.001 0.000 0.274 92 Q C -0.757 175.214 176.000 -0.049 0.000 1.011 92 Q CA -1.059 54.696 55.803 -0.079 0.000 0.867 92 Q CB 1.324 30.024 28.738 -0.063 0.000 1.409 92 Q HN 0.372 nan 8.270 nan 0.000 0.395 93 E N 1.733 121.929 120.200 -0.007 0.000 2.384 93 E HA 0.221 4.571 4.350 0.001 0.000 0.266 93 E C -0.669 175.940 176.600 0.014 0.000 1.012 93 E CA 0.250 56.658 56.400 0.014 0.000 0.901 93 E CB 0.801 30.518 29.700 0.029 0.000 0.967 93 E HN 0.477 nan 8.360 nan 0.000 0.435 94 E N 0.471 120.690 120.200 0.031 0.000 2.454 94 E HA 0.191 4.542 4.350 0.001 0.000 0.279 94 E C -1.226 175.408 176.600 0.058 0.000 1.029 94 E CA -0.830 55.593 56.400 0.038 0.000 0.831 94 E CB 1.508 31.231 29.700 0.039 0.000 1.405 94 E HN 0.536 nan 8.360 nan 0.000 0.463 95 S N -0.328 115.403 115.700 0.052 0.000 2.549 95 S HA 0.038 4.509 4.470 0.001 0.000 0.286 95 S C 0.520 175.185 174.600 0.108 0.000 1.314 95 S CA -0.805 57.431 58.200 0.061 0.000 1.062 95 S CB 0.506 63.730 63.200 0.040 0.000 0.865 95 S HN 0.654 nan 8.310 nan 0.000 0.498 96 c N 5.097 123.767 118.600 0.118 0.000 2.519 96 c HA 0.217 4.788 4.570 0.001 0.000 0.402 96 c C 0.693 174.902 174.090 0.199 0.000 1.475 96 c CA -0.065 56.379 56.329 0.191 0.000 1.504 96 c CB -1.606 40.992 42.510 0.147 0.000 2.454 96 c HN 0.939 nan 8.230 nan 0.000 0.615 97 M N 7.423 127.184 119.600 0.268 0.000 3.004 97 M HA 0.276 4.757 4.480 0.001 0.000 0.365 97 M C -0.518 175.798 176.300 0.025 0.000 1.317 97 M CA -0.533 54.775 55.300 0.014 0.000 0.821 97 M CB -0.411 32.046 32.600 -0.238 0.000 1.387 97 M HN 0.779 nan 8.290 nan 0.000 0.501 98 Y N 1.472 121.927 120.300 0.258 0.000 2.650 98 Y HA 0.221 4.771 4.550 0.001 0.000 0.331 98 Y C -0.194 175.779 175.900 0.122 0.000 1.165 98 Y CA 0.574 58.854 58.100 0.301 0.000 1.473 98 Y CB 0.245 38.883 38.460 0.297 0.000 1.224 98 Y HN 0.375 nan 8.280 nan 0.000 0.533 99 N N 8.447 126.787 118.700 -0.600 0.000 2.469 99 N HA 0.280 5.020 4.740 0.001 0.000 0.253 99 N C -2.299 172.714 175.510 -0.827 0.000 0.970 99 N CA -2.383 50.346 53.050 -0.535 0.000 0.940 99 N CB 1.889 40.205 38.487 -0.285 0.000 1.128 99 N HN 0.375 nan 8.380 nan 0.000 0.503 100 P HA -0.047 nan 4.420 nan 0.000 0.218 100 P C 0.888 178.096 177.300 -0.153 0.000 1.148 100 P CA 1.297 64.207 63.100 -0.316 0.000 0.822 100 P CB 0.346 32.015 31.700 -0.051 0.000 0.784 101 T N -1.475 112.993 114.554 -0.142 0.000 2.881 101 T HA -0.061 4.289 4.350 0.001 0.000 0.270 101 T C 1.812 176.474 174.700 -0.063 0.000 1.068 101 T CA 1.632 63.686 62.100 -0.076 0.000 1.131 101 T CB -0.912 67.915 68.868 -0.068 0.000 0.871 101 T HN 0.214 nan 8.240 nan 0.000 0.479 102 G N 0.669 109.410 108.800 -0.098 0.000 3.042 102 G HA2 0.082 4.043 3.960 0.001 0.000 0.212 102 G HA3 0.082 4.043 3.960 0.001 0.000 0.212 102 G C 0.391 175.300 174.900 0.015 0.000 1.166 102 G CA -0.439 44.637 45.100 -0.039 0.000 0.767 102 G HN 0.329 nan 8.290 nan 0.000 0.546 103 K N 1.180 121.598 120.400 0.029 0.000 2.466 103 K HA 0.179 4.499 4.320 0.001 0.000 0.278 103 K C 1.008 177.660 176.600 0.085 0.000 1.048 103 K CA 0.340 56.701 56.287 0.122 0.000 1.088 103 K CB 0.597 33.195 32.500 0.163 0.000 0.884 103 K HN 0.082 nan 8.250 nan 0.000 0.478 104 A N 3.499 126.374 122.820 0.092 0.000 2.288 104 A HA 0.403 4.723 4.320 0.001 0.000 0.216 104 A C 0.121 177.735 177.584 0.050 0.000 1.199 104 A CA 0.680 52.753 52.037 0.060 0.000 0.891 104 A CB 0.419 19.452 19.000 0.055 0.000 0.923 104 A HN 0.773 nan 8.150 nan 0.000 0.500 105 A N -0.422 122.435 122.820 0.061 0.000 2.540 105 A HA 0.656 4.976 4.320 0.001 0.000 0.291 105 A C -1.207 176.402 177.584 0.042 0.000 1.083 105 A CA -0.152 51.911 52.037 0.042 0.000 0.650 105 A CB 0.719 19.739 19.000 0.035 0.000 1.292 105 A HN 0.711 nan 8.150 nan 0.000 0.435 106 K N -1.518 118.895 120.400 0.022 0.000 2.533 106 K HA 0.829 5.149 4.320 0.001 0.000 0.284 106 K C -0.697 175.905 176.600 0.003 0.000 1.025 106 K CA -0.072 56.218 56.287 0.005 0.000 0.900 106 K CB 1.237 33.733 32.500 -0.006 0.000 1.519 106 K HN 2.135 nan 8.250 nan 0.000 0.432 107 C N -0.789 118.510 119.300 -0.003 0.000 2.994 107 C HA 0.674 5.134 4.460 0.001 0.000 0.305 107 C C -0.662 174.324 174.990 -0.007 0.000 1.251 107 C CA -0.877 58.139 59.018 -0.004 0.000 1.478 107 C CB 1.700 29.438 27.740 -0.003 0.000 1.922 107 C HN 0.955 nan 8.230 nan 0.000 0.472 108 R N 1.978 122.470 120.500 -0.013 0.000 3.335 108 R HA 0.539 4.879 4.340 0.001 0.000 0.337 108 R C 0.740 177.020 176.300 -0.033 0.000 1.283 108 R CA 0.744 56.833 56.100 -0.020 0.000 1.246 108 R CB 0.463 30.750 30.300 -0.021 0.000 1.464 108 R HN 1.549 nan 8.270 nan 0.000 0.607 109 G N 0.961 109.756 108.800 -0.009 0.000 2.549 109 G HA2 -0.235 3.726 3.960 0.001 0.000 0.404 109 G HA3 -0.235 3.726 3.960 0.001 0.000 0.404 109 G C -1.217 173.666 174.900 -0.028 0.000 1.292 109 G CA -0.597 44.476 45.100 -0.045 0.000 0.935 109 G HN 0.336 nan 8.290 nan 0.000 0.512 110 Y N -1.961 118.270 120.300 -0.115 0.000 2.689 110 Y HA 0.939 5.490 4.550 0.001 0.000 0.333 110 Y C -0.414 175.299 175.900 -0.310 0.000 1.190 110 Y CA -1.239 56.718 58.100 -0.237 0.000 1.063 110 Y CB 1.437 39.820 38.460 -0.128 0.000 1.294 110 Y HN 1.052 nan 8.280 nan 0.000 0.466 111 R N 0.690 120.923 120.500 -0.447 0.000 2.673 111 R HA 0.507 4.848 4.340 0.001 0.000 0.281 111 R C -1.869 174.158 176.300 -0.454 0.000 0.991 111 R CA -0.453 55.318 56.100 -0.549 0.000 0.896 111 R CB 2.031 31.887 30.300 -0.740 0.000 1.201 111 R HN 0.871 nan 8.270 nan 0.000 0.457 112 E N 3.767 123.874 120.200 -0.154 0.000 2.214 112 E HA 0.369 4.719 4.350 0.001 0.000 0.274 112 E C -0.249 176.342 176.600 -0.015 0.000 0.977 112 E CA -1.067 55.310 56.400 -0.040 0.000 0.827 112 E CB 1.512 31.238 29.700 0.044 0.000 1.130 112 E HN 0.340 nan 8.360 nan 0.000 0.394 113 I N 2.721 123.317 120.570 0.043 0.000 2.440 113 I HA 0.212 4.382 4.170 0.001 0.000 0.294 113 I C -2.084 174.061 176.117 0.048 0.000 0.995 113 I CA -2.860 58.489 61.300 0.081 0.000 1.306 113 I CB 0.354 38.418 38.000 0.106 0.000 1.407 113 I HN 0.218 nan 8.210 nan 0.000 0.501 114 P HA -0.024 nan 4.420 nan 0.000 0.261 114 P C -0.018 177.299 177.300 0.029 0.000 1.183 114 P CA 0.123 63.243 63.100 0.034 0.000 0.761 114 P CB 0.291 32.014 31.700 0.038 0.000 0.785 115 E N 2.750 122.962 120.200 0.020 0.000 2.465 115 E HA 0.117 4.467 4.350 0.001 0.000 0.260 115 E C 1.247 177.859 176.600 0.021 0.000 0.980 115 E CA 0.855 57.265 56.400 0.016 0.000 0.927 115 E CB -0.340 29.365 29.700 0.009 0.000 0.934 115 E HN 0.755 nan 8.360 nan 0.000 0.459 116 G N 4.183 112.996 108.800 0.021 0.000 2.234 116 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 116 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 116 G C 0.313 175.241 174.900 0.046 0.000 0.987 116 G CA 0.285 45.404 45.100 0.032 0.000 0.625 116 G HN 0.612 nan 8.290 nan 0.000 0.532 117 N N 1.358 120.086 118.700 0.046 0.000 2.469 117 N HA 0.333 5.074 4.740 0.001 0.000 0.239 117 N C 1.310 176.874 175.510 0.090 0.000 1.053 117 N CA 0.109 53.196 53.050 0.062 0.000 0.937 117 N CB 0.503 39.022 38.487 0.054 0.000 1.163 117 N HN 0.569 nan 8.380 nan 0.000 0.509 118 E N 2.161 122.441 120.200 0.133 0.000 2.107 118 E HA -0.160 4.190 4.350 0.001 0.000 0.191 118 E C 1.219 177.962 176.600 0.239 0.000 0.982 118 E CA 0.738 57.293 56.400 0.259 0.000 0.809 118 E CB 0.328 30.236 29.700 0.347 0.000 0.756 118 E HN 0.545 nan 8.360 nan 0.000 0.459 119 K N 0.971 121.442 120.400 0.119 0.000 2.057 119 K HA -0.150 4.171 4.320 0.001 0.000 0.207 119 K C 2.130 178.775 176.600 0.075 0.000 1.049 119 K CA 1.171 57.493 56.287 0.059 0.000 0.931 119 K CB -0.072 32.445 32.500 0.029 0.000 0.714 119 K HN 0.053 nan 8.250 nan 0.000 0.440 120 A N 1.104 123.976 122.820 0.087 0.000 1.933 120 A HA -0.144 4.176 4.320 0.001 0.000 0.218 120 A C 1.993 179.648 177.584 0.118 0.000 1.175 120 A CA 1.184 53.275 52.037 0.089 0.000 0.628 120 A CB -0.525 18.523 19.000 0.081 0.000 0.814 120 A HN 0.373 nan 8.150 nan 0.000 0.444 121 L N 0.143 121.452 121.223 0.143 0.000 2.093 121 L HA -0.112 4.228 4.340 0.001 0.000 0.208 121 L C 2.268 179.307 176.870 0.282 0.000 1.085 121 L CA 2.596 57.522 54.840 0.143 0.000 0.755 121 L CB -0.564 41.474 42.059 -0.034 0.000 0.904 121 L HN 0.492 nan 8.230 nan 0.000 0.435 122 K N -0.566 120.037 120.400 0.339 0.000 2.025 122 K HA -0.181 4.140 4.320 0.001 0.000 0.207 122 K C 2.245 178.875 176.600 0.050 0.000 1.049 122 K CA 1.362 57.686 56.287 0.060 0.000 0.933 122 K CB -0.149 32.121 32.500 -0.384 0.000 0.714 122 K HN 0.290 nan 8.250 nan 0.000 0.438 123 R N 0.139 120.670 120.500 0.051 0.000 2.105 123 R HA -0.129 4.211 4.340 0.001 0.000 0.239 123 R C 2.426 178.781 176.300 0.091 0.000 1.135 123 R CA 1.344 57.484 56.100 0.067 0.000 0.967 123 R CB -0.395 29.935 30.300 0.050 0.000 0.861 123 R HN 0.298 nan 8.270 nan 0.000 0.442 124 A N 0.644 123.518 122.820 0.091 0.000 1.898 124 A HA -0.098 4.222 4.320 0.001 0.000 0.216 124 A C 2.371 179.964 177.584 0.014 0.000 1.181 124 A CA 1.271 53.314 52.037 0.010 0.000 0.620 124 A CB -0.499 18.524 19.000 0.038 0.000 0.819 124 A HN 0.110 nan 8.150 nan 0.000 0.442 125 V N -0.025 119.993 119.914 0.172 0.000 2.295 125 V HA -0.266 3.855 4.120 0.001 0.000 0.246 125 V C 3.070 179.384 176.094 0.367 0.000 1.049 125 V CA 1.971 64.436 62.300 0.276 0.000 1.024 125 V CB -1.282 30.866 31.823 0.542 0.000 0.648 125 V HN 0.625 nan 8.190 nan 0.000 0.447 126 A N 1.377 124.435 122.820 0.396 0.000 1.865 126 A HA -0.250 4.071 4.320 0.001 0.000 0.217 126 A C 2.287 179.984 177.584 0.188 0.000 1.191 126 A CA 2.267 54.485 52.037 0.301 0.000 0.623 126 A CB -0.455 18.711 19.000 0.278 0.000 0.826 126 A HN 0.717 nan 8.150 nan 0.000 0.444 127 R N -1.533 119.033 120.500 0.110 0.000 2.334 127 R HA 0.334 4.674 4.340 0.001 0.000 0.216 127 R C 0.822 177.117 176.300 -0.007 0.000 0.905 127 R CA 0.850 56.982 56.100 0.054 0.000 1.064 127 R CB 0.044 30.363 30.300 0.030 0.000 1.046 127 R HN 0.263 nan 8.270 nan 0.000 0.508 128 V N -0.203 119.661 119.914 -0.083 0.000 2.996 128 V HA 0.402 4.522 4.120 0.001 0.000 0.235 128 V C 0.974 176.941 176.094 -0.211 0.000 1.205 128 V CA 1.033 63.198 62.300 -0.225 0.000 1.225 128 V CB 0.822 32.291 31.823 -0.590 0.000 0.995 128 V HN 0.679 nan 8.190 nan 0.000 0.484 129 G N -0.116 108.482 108.800 -0.337 0.000 2.315 129 G HA2 0.045 4.006 3.960 0.001 0.000 0.296 129 G HA3 0.045 4.006 3.960 0.001 0.000 0.296 129 G C -3.213 171.319 174.900 -0.613 0.000 1.289 129 G CA -0.791 43.819 45.100 -0.818 0.000 0.996 129 G HN 0.100 nan 8.290 nan 0.000 0.487 130 P HA 0.360 nan 4.420 nan 0.000 0.264 130 P C -0.248 177.017 177.300 -0.057 0.000 1.179 130 P CA 0.004 62.998 63.100 -0.177 0.000 0.763 130 P CB 0.886 32.546 31.700 -0.066 0.000 0.806 131 V N 3.188 123.115 119.914 0.021 0.000 2.588 131 V HA 0.213 4.334 4.120 0.001 0.000 0.304 131 V C 0.013 176.156 176.094 0.083 0.000 1.042 131 V CA -0.532 61.819 62.300 0.085 0.000 0.877 131 V CB 2.038 33.915 31.823 0.089 0.000 0.996 131 V HN 0.403 nan 8.190 nan 0.000 0.425 132 S N 3.924 119.711 115.700 0.145 0.000 2.488 132 S HA 0.459 4.929 4.470 0.001 0.000 0.278 132 S C -0.065 174.555 174.600 0.032 0.000 1.259 132 S CA -0.380 57.880 58.200 0.100 0.000 1.061 132 S CB 0.829 64.142 63.200 0.188 0.000 0.910 132 S HN 0.890 nan 8.310 nan 0.000 0.491 133 V N 0.225 120.110 119.914 -0.048 0.000 3.001 133 V HA 1.018 5.138 4.120 0.001 0.000 0.314 133 V C -0.351 175.674 176.094 -0.115 0.000 1.099 133 V CA -1.356 60.891 62.300 -0.088 0.000 0.989 133 V CB 1.617 33.345 31.823 -0.158 0.000 1.040 133 V HN 0.846 nan 8.190 nan 0.000 0.434 134 A N 4.213 126.972 122.820 -0.100 0.000 2.330 134 A HA 0.969 5.289 4.320 0.001 0.000 0.327 134 A C -0.389 177.130 177.584 -0.109 0.000 1.155 134 A CA -0.566 51.406 52.037 -0.109 0.000 0.803 134 A CB 0.904 19.866 19.000 -0.063 0.000 1.208 134 A HN 1.813 nan 8.150 nan 0.000 0.477 135 I N -1.643 118.848 120.570 -0.131 0.000 3.343 135 I HA 0.672 4.843 4.170 0.001 0.000 0.315 135 I C -1.286 174.750 176.117 -0.135 0.000 1.153 135 I CA -1.001 60.222 61.300 -0.128 0.000 0.952 135 I CB 2.176 40.076 38.000 -0.166 0.000 1.287 135 I HN 0.430 nan 8.210 nan 0.000 0.472 136 D N 2.159 122.475 120.400 -0.141 0.000 2.373 136 D HA 0.610 5.250 4.640 0.001 0.000 0.227 136 D C -0.261 175.858 176.300 -0.301 0.000 1.091 136 D CA -0.305 53.610 54.000 -0.141 0.000 0.840 136 D CB 1.615 42.374 40.800 -0.068 0.000 1.060 136 D HN 0.770 nan 8.370 nan 0.000 0.502 137 A N 2.964 125.565 122.820 -0.365 0.000 2.812 137 A HA 0.239 4.559 4.320 0.001 0.000 0.294 137 A C 1.106 178.569 177.584 -0.202 0.000 1.014 137 A CA -0.114 51.506 52.037 -0.695 0.000 1.024 137 A CB -0.202 18.247 19.000 -0.917 0.000 1.162 137 A HN 0.429 nan 8.150 nan 0.000 0.511 138 S N -0.907 114.739 115.700 -0.091 0.000 2.524 138 S HA 0.247 4.717 4.470 0.001 0.000 0.216 138 S C 0.313 174.946 174.600 0.055 0.000 0.987 138 S CA 0.000 58.198 58.200 -0.004 0.000 0.909 138 S CB -0.409 62.785 63.200 -0.010 0.000 0.781 138 S HN 0.229 nan 8.310 nan 0.000 0.521 139 L N 2.710 123.994 121.223 0.102 0.000 2.380 139 L HA 0.360 4.701 4.340 0.001 0.000 0.273 139 L C 1.662 178.667 176.870 0.224 0.000 1.138 139 L CA 0.399 55.343 54.840 0.173 0.000 0.832 139 L CB 0.050 42.246 42.059 0.229 0.000 1.124 139 L HN 0.098 nan 8.230 nan 0.000 0.454 140 T N 0.022 114.700 114.554 0.206 0.000 2.803 140 T HA -0.184 4.166 4.350 0.001 0.000 0.269 140 T C 1.867 176.780 174.700 0.356 0.000 1.052 140 T CA 1.739 63.989 62.100 0.250 0.000 1.136 140 T CB -0.059 68.992 68.868 0.305 0.000 0.864 140 T HN 0.857 nan 8.240 nan 0.000 0.467 141 S N 1.286 117.209 115.700 0.371 0.000 2.356 141 S HA -0.136 4.335 4.470 0.001 0.000 0.223 141 S C 1.798 176.646 174.600 0.412 0.000 1.032 141 S CA 0.934 59.401 58.200 0.445 0.000 1.005 141 S CB -0.986 62.529 63.200 0.526 0.000 0.867 141 S HN 0.481 nan 8.310 nan 0.000 0.449 142 F N 2.468 122.509 119.950 0.152 0.000 2.075 142 F HA -0.087 4.441 4.527 0.000 0.000 0.297 142 F C 2.926 178.877 175.800 0.251 0.000 1.113 142 F CA 2.000 59.948 58.000 -0.086 0.000 1.218 142 F CB -0.730 38.177 39.000 -0.155 0.000 0.984 142 F HN 0.272 nan 8.300 nan 0.000 0.472 143 Q N -0.688 119.298 119.800 0.311 0.000 2.152 143 Q HA -0.243 4.097 4.340 0.001 0.000 0.206 143 Q C 1.330 177.327 176.000 -0.004 0.000 0.985 143 Q CA 2.014 57.896 55.803 0.133 0.000 0.863 143 Q CB -0.345 28.179 28.738 -0.357 0.000 0.904 143 Q HN 0.458 nan 8.270 nan 0.000 0.422 144 F N -0.486 119.599 119.950 0.225 0.000 2.660 144 F HA 0.171 4.698 4.527 0.000 0.000 0.302 144 F C 0.065 175.850 175.800 -0.026 0.000 1.103 144 F CA -0.846 57.206 58.000 0.086 0.000 1.340 144 F CB -0.477 38.566 39.000 0.072 0.000 1.048 144 F HN 0.081 nan 8.300 nan 0.000 0.551 145 Y N 1.367 121.604 120.300 -0.104 0.000 2.683 145 Y HA 0.141 4.691 4.550 0.000 0.000 0.340 145 Y C 1.379 177.072 175.900 -0.346 0.000 1.245 145 Y CA 0.443 58.404 58.100 -0.233 0.000 1.485 145 Y CB 0.850 39.047 38.460 -0.438 0.000 1.328 145 Y HN 0.138 nan 8.280 nan 0.000 0.603 146 S N 1.694 116.721 115.700 -1.121 0.000 2.874 146 S HA 0.382 4.853 4.470 0.001 0.000 0.271 146 S C -0.643 173.431 174.600 -0.877 0.000 1.061 146 S CA -0.533 57.170 58.200 -0.829 0.000 1.029 146 S CB 0.468 63.434 63.200 -0.390 0.000 0.925 146 S HN 0.435 nan 8.310 nan 0.000 0.459 147 K N 1.253 121.124 120.400 -0.882 0.000 2.512 147 K HA 0.690 5.010 4.320 0.001 0.000 0.263 147 K C 0.372 176.827 176.600 -0.242 0.000 0.966 147 K CA 0.139 56.157 56.287 -0.448 0.000 0.851 147 K CB 1.269 33.634 32.500 -0.225 0.000 1.395 147 K HN 0.646 nan 8.250 nan 0.000 0.440 148 G N -0.160 108.622 108.800 -0.030 0.000 2.804 148 G HA2 -0.247 3.713 3.960 0.001 0.000 0.230 148 G HA3 -0.247 3.713 3.960 0.001 0.000 0.230 148 G C -0.783 174.270 174.900 0.254 0.000 1.386 148 G CA -0.517 44.638 45.100 0.091 0.000 0.875 148 G HN 0.306 nan 8.290 nan 0.000 0.557 149 V N 1.544 121.573 119.914 0.192 0.000 2.387 149 V HA 0.330 4.451 4.120 0.001 0.000 0.260 149 V C 0.605 176.890 176.094 0.318 0.000 1.054 149 V CA -0.037 62.397 62.300 0.223 0.000 0.967 149 V CB 0.326 32.251 31.823 0.171 0.000 1.036 149 V HN 0.778 nan 8.190 nan 0.000 0.481 150 Y N 6.728 127.209 120.300 0.302 0.000 2.597 150 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 150 Y C -0.565 175.558 175.900 0.373 0.000 1.216 150 Y CA -0.005 58.293 58.100 0.329 0.000 1.463 150 Y CB 0.242 38.820 38.460 0.198 0.000 1.303 150 Y HN 0.616 nan 8.280 nan 0.000 0.576 151 Y N 4.531 124.313 120.300 -0.862 0.000 2.521 151 Y HA 0.365 4.915 4.550 0.001 0.000 0.326 151 Y C -2.210 173.323 175.900 -0.612 0.000 1.176 151 Y CA -1.334 56.386 58.100 -0.633 0.000 1.079 151 Y CB 1.360 39.707 38.460 -0.187 0.000 1.341 151 Y HN 0.694 nan 8.280 nan 0.000 0.456 152 D N 3.671 123.406 120.400 -1.109 0.000 2.738 152 D HA 0.150 4.791 4.640 0.001 0.000 0.218 152 D C 0.144 176.019 176.300 -0.708 0.000 1.345 152 D CA -0.065 53.550 54.000 -0.641 0.000 0.943 152 D CB 1.319 41.991 40.800 -0.214 0.000 1.514 152 D HN 0.814 nan 8.370 nan 0.000 0.585 153 E N 0.932 120.826 120.200 -0.509 0.000 2.333 153 E HA -0.103 4.247 4.350 0.001 0.000 0.198 153 E C 0.556 177.071 176.600 -0.141 0.000 1.007 153 E CA 0.915 57.145 56.400 -0.284 0.000 0.845 153 E CB 0.071 29.733 29.700 -0.064 0.000 0.766 153 E HN 0.122 nan 8.360 nan 0.000 0.507 154 S N -0.019 115.618 115.700 -0.105 0.000 2.603 154 S HA 0.032 4.503 4.470 0.001 0.000 0.220 154 S C 0.585 175.171 174.600 -0.023 0.000 0.967 154 S CA -0.179 58.001 58.200 -0.034 0.000 0.920 154 S CB 0.049 63.251 63.200 0.004 0.000 0.773 154 S HN 0.394 nan 8.310 nan 0.000 0.529 155 c N 4.132 122.699 118.600 -0.055 0.000 2.619 155 c HA 0.275 4.846 4.570 0.001 0.000 0.389 155 c C 0.552 174.634 174.090 -0.014 0.000 1.314 155 c CA -0.882 55.437 56.329 -0.017 0.000 1.678 155 c CB -1.605 40.899 42.510 -0.010 0.000 2.398 155 c HN 0.360 nan 8.230 nan 0.000 0.582 156 N N 2.549 121.247 118.700 -0.003 0.000 2.408 156 N HA 0.102 4.842 4.740 0.001 0.000 0.257 156 N C 1.100 176.610 175.510 0.000 0.000 1.064 156 N CA 0.235 53.285 53.050 -0.000 0.000 0.952 156 N CB 1.237 39.724 38.487 0.001 0.000 1.093 156 N HN 0.762 nan 8.380 nan 0.000 0.490 157 S N 1.576 117.282 115.700 0.009 0.000 2.555 157 S HA -0.008 4.462 4.470 0.001 0.000 0.230 157 S C 0.304 174.908 174.600 0.006 0.000 0.978 157 S CA 0.534 58.741 58.200 0.011 0.000 0.934 157 S CB 0.124 63.340 63.200 0.026 0.000 0.766 157 S HN 0.555 nan 8.310 nan 0.000 0.533 158 D N 1.374 121.777 120.400 0.005 0.000 2.402 158 D HA 0.160 4.801 4.640 0.001 0.000 0.216 158 D C -0.195 176.105 176.300 0.001 0.000 1.128 158 D CA 0.021 54.024 54.000 0.005 0.000 0.833 158 D CB 0.046 40.850 40.800 0.007 0.000 0.971 158 D HN 0.358 nan 8.370 nan 0.000 0.503 159 N N 1.388 120.084 118.700 -0.006 0.000 2.886 159 N HA 0.120 4.861 4.740 0.001 0.000 0.285 159 N C -0.901 174.595 175.510 -0.024 0.000 1.706 159 N CA -0.226 52.817 53.050 -0.012 0.000 0.904 159 N CB 0.016 38.496 38.487 -0.012 0.000 1.224 159 N HN -0.033 nan 8.380 nan 0.000 0.488 160 L N 2.241 123.452 121.223 -0.021 0.000 2.385 160 L HA 0.243 4.584 4.340 0.001 0.000 0.285 160 L C 0.812 177.656 176.870 -0.043 0.000 1.125 160 L CA -0.334 54.484 54.840 -0.035 0.000 0.890 160 L CB -0.026 42.020 42.059 -0.022 0.000 1.251 160 L HN 0.441 nan 8.230 nan 0.000 0.445 161 N N -0.152 118.524 118.700 -0.041 0.000 2.197 161 N HA 0.003 4.744 4.740 0.001 0.000 0.201 161 N C 0.088 175.625 175.510 0.045 0.000 1.148 161 N CA -0.279 52.760 53.050 -0.018 0.000 0.883 161 N CB 0.338 38.815 38.487 -0.016 0.000 1.012 161 N HN 0.515 nan 8.380 nan 0.000 0.507 162 H N 0.374 119.366 119.070 -0.129 0.000 3.018 162 H HA 0.694 5.250 4.556 0.001 0.000 0.334 162 H C -1.388 173.839 175.328 -0.167 0.000 0.983 162 H CA -1.153 54.809 56.048 -0.143 0.000 1.363 162 H CB 1.181 30.820 29.762 -0.205 0.000 1.668 162 H HN 0.255 nan 8.280 nan 0.000 0.513 163 A N 4.617 127.216 122.820 -0.368 0.000 2.366 163 A HA 0.600 4.920 4.320 0.001 0.000 0.272 163 A C -0.541 176.694 177.584 -0.582 0.000 1.135 163 A CA -0.226 51.603 52.037 -0.347 0.000 0.804 163 A CB 0.416 19.318 19.000 -0.163 0.000 1.064 163 A HN 0.522 nan 8.150 nan 0.000 0.499 164 V N 2.404 122.067 119.914 -0.418 0.000 3.119 164 V HA 0.703 4.824 4.120 0.001 0.000 0.311 164 V C -1.333 174.645 176.094 -0.194 0.000 1.259 164 V CA -0.705 61.361 62.300 -0.389 0.000 1.067 164 V CB 2.263 33.863 31.823 -0.372 0.000 1.123 164 V HN 0.951 nan 8.190 nan 0.000 0.463 165 L N 2.007 123.148 121.223 -0.136 0.000 2.356 165 L HA 0.876 5.217 4.340 0.001 0.000 0.277 165 L C -0.127 176.755 176.870 0.020 0.000 0.996 165 L CA -0.143 54.672 54.840 -0.042 0.000 0.822 165 L CB 1.466 43.515 42.059 -0.016 0.000 1.256 165 L HN 0.711 nan 8.230 nan 0.000 0.413 166 A N 4.662 127.510 122.820 0.046 0.000 2.506 166 A HA 0.483 4.803 4.320 0.001 0.000 0.320 166 A C 0.691 178.393 177.584 0.197 0.000 1.424 166 A CA 0.003 52.117 52.037 0.129 0.000 1.044 166 A CB -0.043 18.988 19.000 0.051 0.000 1.140 166 A HN 1.159 nan 8.150 nan 0.000 0.538 167 V N 0.805 120.877 119.914 0.263 0.000 3.577 167 V HA 0.603 4.724 4.120 0.001 0.000 0.294 167 V C 0.683 176.994 176.094 0.363 0.000 1.317 167 V CA 0.587 63.060 62.300 0.288 0.000 1.169 167 V CB -1.239 30.782 31.823 0.330 0.000 1.011 167 V HN 1.452 nan 8.190 nan 0.000 0.426 168 G N -0.181 108.853 108.800 0.391 0.000 2.344 168 G HA2 0.476 4.437 3.960 0.001 0.000 0.282 168 G HA3 0.476 4.437 3.960 0.001 0.000 0.282 168 G C -1.442 173.706 174.900 0.415 0.000 1.281 168 G CA -0.131 45.151 45.100 0.302 0.000 0.877 168 G HN 1.286 nan 8.290 nan 0.000 0.494 169 Y N -2.356 118.022 120.300 0.131 0.000 2.662 169 Y HA 0.810 5.361 4.550 0.001 0.000 0.334 169 Y C 0.125 175.888 175.900 -0.229 0.000 1.185 169 Y CA -0.353 57.692 58.100 -0.090 0.000 1.074 169 Y CB 0.981 39.259 38.460 -0.302 0.000 1.330 169 Y HN 1.994 nan 8.280 nan 0.000 0.458 170 G N 0.904 109.472 108.800 -0.388 0.000 2.500 170 G HA2 0.534 4.494 3.960 0.001 0.000 0.299 170 G HA3 0.534 4.494 3.960 0.001 0.000 0.299 170 G C -2.311 172.195 174.900 -0.656 0.000 1.242 170 G CA -0.386 44.479 45.100 -0.392 0.000 0.859 170 G HN 1.265 nan 8.290 nan 0.000 0.481 171 I N -0.034 120.364 120.570 -0.286 0.000 2.644 171 I HA 0.643 4.813 4.170 0.001 0.000 0.291 171 I C -1.426 174.766 176.117 0.125 0.000 1.180 171 I CA -0.661 60.575 61.300 -0.106 0.000 1.040 171 I CB 2.197 40.148 38.000 -0.083 0.000 1.255 171 I HN 0.560 nan 8.210 nan 0.000 0.422 172 Q N 6.348 126.282 119.800 0.222 0.000 2.339 172 Q HA 0.305 4.645 4.340 0.001 0.000 0.268 172 Q C -0.540 175.510 176.000 0.084 0.000 1.027 172 Q CA -0.768 55.129 55.803 0.157 0.000 0.759 172 Q CB 1.176 30.001 28.738 0.146 0.000 1.244 172 Q HN 0.562 nan 8.270 nan 0.000 0.464 173 K N 3.255 123.684 120.400 0.048 0.000 4.007 173 K HA -0.225 4.095 4.320 0.001 0.000 0.279 173 K C 0.264 176.876 176.600 0.020 0.000 0.919 173 K CA 1.224 57.526 56.287 0.026 0.000 0.800 173 K CB -1.834 30.679 32.500 0.023 0.000 1.572 173 K HN 1.083 nan 8.250 nan 0.000 0.443 174 G N 1.031 109.837 108.800 0.011 0.000 2.258 174 G HA2 -0.351 3.609 3.960 0.001 0.000 0.274 174 G HA3 -0.351 3.609 3.960 0.001 0.000 0.274 174 G C -0.243 174.654 174.900 -0.004 0.000 1.021 174 G CA 0.450 45.548 45.100 -0.004 0.000 0.798 174 G HN 0.657 nan 8.290 nan 0.000 0.507 175 N N 0.384 119.097 118.700 0.021 0.000 2.573 175 N HA 0.213 4.954 4.740 0.001 0.000 0.262 175 N C 0.017 175.560 175.510 0.055 0.000 1.029 175 N CA -0.572 52.498 53.050 0.032 0.000 0.882 175 N CB 1.004 39.529 38.487 0.062 0.000 1.204 175 N HN 0.310 nan 8.380 nan 0.000 0.519 176 K N 2.056 122.431 120.400 -0.042 0.000 2.380 176 K HA 0.102 4.423 4.320 0.001 0.000 0.267 176 K C 0.245 176.781 176.600 -0.106 0.000 0.990 176 K CA 0.215 56.406 56.287 -0.161 0.000 0.946 176 K CB 0.430 32.806 32.500 -0.207 0.000 0.937 176 K HN 0.621 nan 8.250 nan 0.000 0.491 177 H N -1.023 117.959 119.070 -0.147 0.000 2.902 177 H HA 0.289 4.845 4.556 0.001 0.000 0.297 177 H C -1.561 173.648 175.328 -0.199 0.000 1.406 177 H CA -1.148 54.844 56.048 -0.094 0.000 1.134 177 H CB 0.516 30.320 29.762 0.069 0.000 1.833 177 H HN 0.572 nan 8.280 nan 0.000 0.527 178 W N 0.809 122.342 121.300 0.388 0.000 2.632 178 W HA 0.589 5.250 4.660 0.000 0.000 0.328 178 W C -0.234 176.517 176.519 0.387 0.000 1.044 178 W CA -0.873 56.673 57.345 0.335 0.000 1.225 178 W CB 1.602 31.202 29.460 0.232 0.000 1.396 178 W HN 0.308 nan 8.180 nan 0.000 0.499 179 I N 5.498 126.418 120.570 0.582 0.000 2.301 179 I HA 0.159 4.329 4.170 0.001 0.000 0.292 179 I C -0.308 176.057 176.117 0.412 0.000 1.046 179 I CA -0.498 61.057 61.300 0.425 0.000 1.282 179 I CB 0.031 38.221 38.000 0.317 0.000 1.409 179 I HN 0.121 nan 8.210 nan 0.000 0.484 180 I N 6.934 127.722 120.570 0.362 0.000 2.354 180 I HA 0.270 4.440 4.170 0.001 0.000 0.292 180 I C 0.190 176.391 176.117 0.141 0.000 0.989 180 I CA -0.620 60.823 61.300 0.238 0.000 1.188 180 I CB 1.500 39.603 38.000 0.170 0.000 1.342 180 I HN 0.565 nan 8.210 nan 0.000 0.457 181 K N 5.449 125.816 120.400 -0.056 0.000 2.234 181 K HA 0.293 4.614 4.320 0.001 0.000 0.277 181 K C -0.497 175.878 176.600 -0.375 0.000 1.038 181 K CA -0.410 55.572 56.287 -0.507 0.000 0.888 181 K CB 0.985 33.272 32.500 -0.356 0.000 1.091 181 K HN 0.507 nan 8.250 nan 0.000 0.467 182 N N 0.833 119.283 118.700 -0.416 0.000 2.459 182 N HA 0.203 4.943 4.740 0.001 0.000 0.288 182 N C -0.792 174.458 175.510 -0.432 0.000 1.186 182 N CA -0.585 52.197 53.050 -0.447 0.000 0.917 182 N CB 1.639 39.769 38.487 -0.596 0.000 1.219 182 N HN 0.525 nan 8.380 nan 0.000 0.525 183 S N 0.123 115.502 115.700 -0.535 0.000 2.525 183 S HA 0.260 4.730 4.470 0.001 0.000 0.242 183 S C -0.411 174.014 174.600 -0.291 0.000 1.164 183 S CA -0.653 57.244 58.200 -0.504 0.000 1.154 183 S CB -0.498 62.252 63.200 -0.750 0.000 0.875 183 S HN 0.538 nan 8.310 nan 0.000 0.482 184 W N 2.144 123.224 121.300 -0.366 0.000 2.926 184 W HA 0.595 5.255 4.660 0.001 0.000 0.419 184 W C 1.045 177.481 176.519 -0.138 0.000 0.993 184 W CA -0.502 56.638 57.345 -0.341 0.000 2.025 184 W CB -0.339 28.743 29.460 -0.630 0.000 1.152 184 W HN 0.738 nan 8.180 nan 0.000 0.659 185 G N 0.834 109.675 108.800 0.070 0.000 2.690 185 G HA2 -0.292 3.669 3.960 0.001 0.000 0.686 185 G HA3 -0.292 3.669 3.960 0.001 0.000 0.686 185 G C 0.422 175.413 174.900 0.150 0.000 1.277 185 G CA -0.123 45.028 45.100 0.085 0.000 0.799 185 G HN 0.157 nan 8.290 nan 0.000 0.613 186 E N -0.168 120.102 120.200 0.116 0.000 2.338 186 E HA -0.035 4.316 4.350 0.001 0.000 0.197 186 E C 1.822 178.509 176.600 0.145 0.000 1.007 186 E CA 1.497 57.975 56.400 0.131 0.000 0.849 186 E CB -0.099 29.661 29.700 0.100 0.000 0.774 186 E HN 0.487 nan 8.360 nan 0.000 0.506 187 N N -0.338 118.453 118.700 0.150 0.000 2.313 187 N HA 0.103 4.843 4.740 0.001 0.000 0.207 187 N C -1.321 174.298 175.510 0.181 0.000 1.141 187 N CA -0.186 52.943 53.050 0.131 0.000 0.830 187 N CB 0.232 38.780 38.487 0.100 0.000 1.008 187 N HN 0.223 nan 8.380 nan 0.000 0.481 188 W N 0.141 121.482 121.300 0.067 0.000 2.627 188 W HA 0.555 5.215 4.660 0.000 0.000 0.339 188 W C 1.019 177.590 176.519 0.088 0.000 1.058 188 W CA 0.105 57.502 57.345 0.085 0.000 1.223 188 W CB 0.560 30.105 29.460 0.142 0.000 1.389 188 W HN 0.108 nan 8.180 nan 0.000 0.541 189 G N 3.130 111.105 108.800 -1.374 0.000 2.627 189 G HA2 -0.424 3.536 3.960 0.001 0.000 0.312 189 G HA3 -0.424 3.536 3.960 0.001 0.000 0.312 189 G C -0.113 174.578 174.900 -0.350 0.000 1.299 189 G CA 0.611 45.055 45.100 -1.093 0.000 0.989 189 G HN 0.924 nan 8.290 nan 0.000 0.547 190 N N 1.130 119.784 118.700 -0.076 0.000 2.949 190 N HA 0.383 5.123 4.740 0.001 0.000 0.243 190 N C 0.277 175.872 175.510 0.141 0.000 1.113 190 N CA 0.028 53.096 53.050 0.031 0.000 0.980 190 N CB -0.382 38.161 38.487 0.093 0.000 1.256 190 N HN 0.625 nan 8.380 nan 0.000 0.508 191 K N 1.374 121.843 120.400 0.114 0.000 3.230 191 K HA -0.187 4.133 4.320 0.001 0.000 0.285 191 K C 0.559 177.335 176.600 0.293 0.000 1.196 191 K CA 0.515 56.914 56.287 0.186 0.000 0.838 191 K CB -1.623 30.982 32.500 0.175 0.000 1.262 191 K HN 0.838 nan 8.250 nan 0.000 0.492 192 G N -1.238 107.722 108.800 0.267 0.000 2.141 192 G HA2 -0.319 3.641 3.960 0.001 0.000 0.231 192 G HA3 -0.319 3.641 3.960 0.001 0.000 0.231 192 G C -0.260 174.717 174.900 0.128 0.000 0.984 192 G CA 0.430 45.694 45.100 0.273 0.000 0.660 192 G HN 0.281 nan 8.290 nan 0.000 0.525 193 Y N -1.005 119.411 120.300 0.193 0.000 2.621 193 Y HA 0.841 5.391 4.550 0.001 0.000 0.334 193 Y C 0.364 176.300 175.900 0.060 0.000 1.074 193 Y CA -0.897 57.292 58.100 0.148 0.000 1.149 193 Y CB 1.968 40.486 38.460 0.098 0.000 1.302 193 Y HN 0.305 nan 8.280 nan 0.000 0.501 194 I N 1.419 122.085 120.570 0.159 0.000 2.743 194 I HA 0.365 4.535 4.170 0.001 0.000 0.292 194 I C -2.053 174.025 176.117 -0.065 0.000 1.343 194 I CA -0.581 60.543 61.300 -0.294 0.000 1.038 194 I CB 1.394 39.023 38.000 -0.617 0.000 1.311 194 I HN 0.437 nan 8.210 nan 0.000 0.426 195 L N 7.596 128.768 121.223 -0.085 0.000 2.257 195 L HA 0.525 4.865 4.340 0.001 0.000 0.290 195 L C -0.486 176.479 176.870 0.157 0.000 1.044 195 L CA -0.298 54.557 54.840 0.025 0.000 0.810 195 L CB 1.368 43.301 42.059 -0.210 0.000 1.193 195 L HN 0.555 nan 8.230 nan 0.000 0.425 196 M N 2.476 122.274 119.600 0.329 0.000 2.436 196 M HA 0.496 4.977 4.480 0.001 0.000 0.331 196 M C 0.247 176.826 176.300 0.466 0.000 1.135 196 M CA -0.589 54.975 55.300 0.440 0.000 0.987 196 M CB 2.130 35.014 32.600 0.473 0.000 1.687 196 M HN 0.659 nan 8.290 nan 0.000 0.445 197 A N 2.995 126.052 122.820 0.395 0.000 2.580 197 A HA 0.128 4.448 4.320 0.001 0.000 0.244 197 A C -0.080 177.689 177.584 0.308 0.000 1.045 197 A CA 0.545 52.753 52.037 0.285 0.000 0.761 197 A CB -0.025 19.109 19.000 0.224 0.000 0.962 197 A HN 0.887 nan 8.150 nan 0.000 0.512 198 R N 2.575 123.133 120.500 0.097 0.000 2.562 198 R HA 0.412 4.752 4.340 0.001 0.000 0.298 198 R C -0.476 175.802 176.300 -0.037 0.000 0.961 198 R CA -0.497 55.577 56.100 -0.043 0.000 0.881 198 R CB 0.508 30.355 30.300 -0.755 0.000 1.159 198 R HN 0.817 nan 8.270 nan 0.000 0.450 199 N N 1.879 120.614 118.700 0.059 0.000 2.780 199 N HA -0.168 4.572 4.740 0.001 0.000 0.248 199 N C -1.322 174.202 175.510 0.023 0.000 1.102 199 N CA 1.039 54.104 53.050 0.024 0.000 0.697 199 N CB -0.796 37.657 38.487 -0.057 0.000 1.028 199 N HN 0.595 nan 8.380 nan 0.000 0.554 200 K N 1.489 121.932 120.400 0.071 0.000 2.954 200 K HA 0.216 4.536 4.320 0.001 0.000 0.171 200 K C -0.028 176.645 176.600 0.122 0.000 1.079 200 K CA -0.273 56.040 56.287 0.043 0.000 0.908 200 K CB -0.366 32.106 32.500 -0.046 0.000 1.142 200 K HN 0.315 nan 8.250 nan 0.000 0.613 201 N N 1.885 120.644 118.700 0.099 0.000 2.714 201 N HA -0.296 4.444 4.740 0.001 0.000 0.252 201 N C -0.917 174.667 175.510 0.124 0.000 1.014 201 N CA 0.752 53.864 53.050 0.103 0.000 0.735 201 N CB -1.520 37.024 38.487 0.094 0.000 0.924 201 N HN 0.635 nan 8.380 nan 0.000 0.540 202 N N -1.219 117.565 118.700 0.141 0.000 2.681 202 N HA -0.190 4.550 4.740 0.001 0.000 0.259 202 N C 0.040 175.638 175.510 0.147 0.000 1.066 202 N CA 1.000 54.133 53.050 0.138 0.000 0.717 202 N CB -1.111 37.429 38.487 0.089 0.000 0.885 202 N HN 0.846 nan 8.380 nan 0.000 0.547 203 A N 1.239 124.186 122.820 0.212 0.000 2.553 203 A HA 0.318 4.638 4.320 0.001 0.000 0.258 203 A C 1.740 179.415 177.584 0.152 0.000 1.069 203 A CA 0.601 52.776 52.037 0.229 0.000 0.767 203 A CB -0.478 18.729 19.000 0.345 0.000 0.997 203 A HN 1.353 nan 8.150 nan 0.000 0.512 204 c N 0.860 119.516 118.600 0.094 0.000 4.358 204 c HA -0.144 4.427 4.570 0.001 0.000 0.287 204 c C 1.664 175.762 174.090 0.013 0.000 1.414 204 c CA 0.777 57.134 56.329 0.046 0.000 1.949 204 c CB -2.329 40.215 42.510 0.057 0.000 1.274 204 c HN 2.844 nan 8.230 nan 0.000 0.793 205 G N -0.616 108.200 108.800 0.025 0.000 2.182 205 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 205 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 205 G C 0.432 175.315 174.900 -0.028 0.000 1.042 205 G CA 0.418 45.519 45.100 0.003 0.000 0.775 205 G HN 1.053 nan 8.290 nan 0.000 0.501 206 I N 0.208 120.760 120.570 -0.030 0.000 2.335 206 I HA 0.114 4.285 4.170 0.001 0.000 0.251 206 I C 2.361 178.368 176.117 -0.183 0.000 1.129 206 I CA 2.781 64.004 61.300 -0.129 0.000 1.402 206 I CB 0.055 37.959 38.000 -0.159 0.000 1.069 206 I HN 0.666 nan 8.210 nan 0.000 0.424 207 A N -0.760 122.002 122.820 -0.097 0.000 2.535 207 A HA 0.249 4.569 4.320 0.001 0.000 0.273 207 A C 1.496 179.062 177.584 -0.029 0.000 1.267 207 A CA -0.186 51.804 52.037 -0.079 0.000 0.940 207 A CB -0.569 18.413 19.000 -0.029 0.000 1.101 207 A HN 0.352 nan 8.150 nan 0.000 0.521 208 N N -0.384 118.301 118.700 -0.025 0.000 2.300 208 N HA 0.041 4.781 4.740 0.001 0.000 0.179 208 N C 0.331 175.839 175.510 -0.002 0.000 1.016 208 N CA 0.954 54.000 53.050 -0.006 0.000 0.876 208 N CB 0.179 38.666 38.487 -0.001 0.000 0.979 208 N HN 0.411 nan 8.380 nan 0.000 0.432 209 L N 0.050 121.268 121.223 -0.010 0.000 3.186 209 L HA 0.469 4.809 4.340 0.001 0.000 0.317 209 L C -0.743 176.131 176.870 0.007 0.000 1.296 209 L CA -0.233 54.612 54.840 0.009 0.000 0.870 209 L CB 0.316 42.397 42.059 0.036 0.000 1.302 209 L HN -0.151 nan 8.230 nan 0.000 0.590 210 A N 0.285 123.106 122.820 0.001 0.000 2.363 210 A HA 0.802 5.122 4.320 0.001 0.000 0.270 210 A C 0.184 177.813 177.584 0.075 0.000 1.121 210 A CA 0.449 52.499 52.037 0.023 0.000 0.800 210 A CB 0.458 19.456 19.000 -0.003 0.000 1.052 210 A HN 0.523 nan 8.150 nan 0.000 0.493 211 S N 0.474 116.254 115.700 0.133 0.000 2.625 211 S HA 0.885 5.356 4.470 0.001 0.000 0.271 211 S C -0.831 173.917 174.600 0.245 0.000 1.161 211 S CA -0.589 57.682 58.200 0.119 0.000 0.820 211 S CB 1.256 64.523 63.200 0.112 0.000 1.137 211 S HN 1.800 nan 8.310 nan 0.000 0.470 212 F N -1.867 118.137 119.950 0.090 0.000 2.665 212 F HA 0.854 5.382 4.527 0.001 0.000 0.308 212 F C -3.306 172.268 175.800 -0.377 0.000 1.112 212 F CA -2.113 55.807 58.000 -0.133 0.000 0.972 212 F CB 1.013 39.971 39.000 -0.070 0.000 1.295 212 F HN 0.514 nan 8.300 nan 0.000 0.440 213 P HA 0.289 nan 4.420 nan 0.000 0.276 213 P C -1.543 175.727 177.300 -0.051 0.000 1.244 213 P CA -0.326 62.448 63.100 -0.543 0.000 0.801 213 P CB 1.769 33.039 31.700 -0.716 0.000 1.006 214 K N 1.864 122.237 120.400 -0.045 0.000 2.259 214 K HA 0.576 4.896 4.320 0.001 0.000 0.252 214 K C 0.220 176.818 176.600 -0.004 0.000 0.936 214 K CA -0.703 55.604 56.287 0.033 0.000 0.810 214 K CB 1.899 34.410 32.500 0.017 0.000 1.143 214 K HN 0.466 nan 8.250 nan 0.000 0.427 215 M N 0.000 119.605 119.600 0.008 0.000 2.572 215 M HA 0.000 4.480 4.480 0.001 0.000 0.227 215 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 215 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411