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 2go7_1_D DATA FIRST_RESID 3 DATA SEQUENCE KTAFIWDLDG TLLDSYEAIL SGIEETFAQF SIPYDKEKVR EFIFKYSVQD DATA SEQUENCE LLVRVAEDRN LDVEVLNQVR AQSLAEKNAQ VVLXPGAREV LAWADESGIQ DATA SEQUENCE QFIYTHKGNN AFTILKDLGV ESYFTEILTS QSGFVRKPSP EAATYLLDKY DATA SEQUENCE QLNSDNTYYI GDRTLDVEFA QNSGIQSINF LESTYEGNHR IQALADISRI DATA SEQUENCE FET 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.584 176.600 -0.027 0.000 0.988 3 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 3 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 4 T N 0.711 115.207 114.554 -0.097 0.000 2.859 4 T HA 0.849 5.199 4.350 0.001 0.000 0.281 4 T C -1.010 173.608 174.700 -0.136 0.000 1.005 4 T CA -0.370 61.683 62.100 -0.079 0.000 1.025 4 T CB 1.330 70.062 68.868 -0.226 0.000 0.977 4 T HN 0.543 nan 8.240 nan 0.000 0.458 5 A N 2.673 125.516 122.820 0.039 0.000 2.343 5 A HA 0.798 5.119 4.320 0.001 0.000 0.316 5 A C -1.331 176.445 177.584 0.320 0.000 1.104 5 A CA -0.586 51.522 52.037 0.119 0.000 0.768 5 A CB 0.660 19.822 19.000 0.270 0.000 1.213 5 A HN 0.616 nan 8.150 nan 0.000 0.456 6 F N 1.695 121.701 119.950 0.094 0.000 2.436 6 F HA 0.584 5.111 4.527 0.000 0.000 0.340 6 F C 0.097 175.977 175.800 0.135 0.000 1.113 6 F CA -1.442 56.541 58.000 -0.029 0.000 1.022 6 F CB 1.502 40.325 39.000 -0.295 0.000 1.128 6 F HN 0.342 nan 8.300 nan 0.000 0.466 7 I N 2.763 123.507 120.570 0.289 0.000 2.389 7 I HA 0.295 4.466 4.170 0.001 0.000 0.288 7 I C -1.223 174.927 176.117 0.056 0.000 0.999 7 I CA -0.611 60.939 61.300 0.417 0.000 1.129 7 I CB 1.425 39.773 38.000 0.581 0.000 1.288 7 I HN 0.493 nan 8.210 nan 0.000 0.444 8 W N 4.366 125.746 121.300 0.132 0.000 2.573 8 W HA 0.364 5.025 4.660 0.001 0.000 0.326 8 W C 0.089 176.519 176.519 -0.148 0.000 1.049 8 W CA -0.244 57.032 57.345 -0.116 0.000 1.220 8 W CB 1.256 30.739 29.460 0.039 0.000 1.373 8 W HN 0.375 nan 8.180 nan 0.000 0.507 9 D N 1.626 122.006 120.400 -0.035 0.000 2.329 9 D HA 0.257 4.897 4.640 0.001 0.000 0.246 9 D C 0.383 176.782 176.300 0.165 0.000 1.111 9 D CA 0.062 54.144 54.000 0.135 0.000 0.941 9 D CB 1.233 42.112 40.800 0.132 0.000 1.169 9 D HN 0.326 nan 8.370 nan 0.000 0.441 10 L N 0.580 121.870 121.223 0.111 0.000 2.546 10 L HA 0.201 4.542 4.340 0.001 0.000 0.185 10 L C 0.283 177.197 176.870 0.075 0.000 1.247 10 L CA -0.202 54.670 54.840 0.052 0.000 0.848 10 L CB -0.241 41.812 42.059 -0.010 0.000 1.133 10 L HN 0.369 nan 8.230 nan 0.000 0.504 11 D N 0.641 121.093 120.400 0.087 0.000 2.458 11 D HA 0.271 4.912 4.640 0.001 0.000 0.243 11 D C 0.979 177.334 176.300 0.092 0.000 1.146 11 D CA 1.323 55.372 54.000 0.083 0.000 0.877 11 D CB 1.076 41.938 40.800 0.103 0.000 1.176 11 D HN 0.544 nan 8.370 nan 0.000 0.461 12 G N 1.820 110.660 108.800 0.066 0.000 2.234 12 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 12 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 12 G C 1.045 176.011 174.900 0.111 0.000 0.987 12 G CA 0.867 46.001 45.100 0.055 0.000 0.625 12 G HN 0.557 nan 8.290 nan 0.000 0.532 13 T N -0.627 114.028 114.554 0.169 0.000 3.330 13 T HA 0.384 4.735 4.350 0.001 0.000 0.240 13 T C 2.192 177.014 174.700 0.202 0.000 0.988 13 T CA 0.837 63.113 62.100 0.294 0.000 1.253 13 T CB 0.010 69.062 68.868 0.306 0.000 1.163 13 T HN 0.107 nan 8.240 nan 0.000 0.382 14 L N 0.172 121.453 121.223 0.097 0.000 2.316 14 L HA 0.423 4.763 4.340 0.001 0.000 0.207 14 L C 0.059 176.920 176.870 -0.015 0.000 1.070 14 L CA 0.451 55.271 54.840 -0.033 0.000 0.820 14 L CB 0.182 42.143 42.059 -0.163 0.000 0.992 14 L HN 0.089 nan 8.230 nan 0.000 0.466 15 L N 0.151 121.378 121.223 0.006 0.000 2.325 15 L HA 0.295 4.635 4.340 0.001 0.000 0.278 15 L C -0.780 176.097 176.870 0.011 0.000 1.023 15 L CA -0.573 54.269 54.840 0.003 0.000 0.811 15 L CB 1.637 43.695 42.059 -0.002 0.000 1.249 15 L HN -0.106 nan 8.230 nan 0.000 0.431 16 D N 0.900 121.301 120.400 0.002 0.000 2.485 16 D HA 0.180 4.820 4.640 0.001 0.000 0.221 16 D C 0.229 176.530 176.300 0.002 0.000 1.112 16 D CA -0.099 53.900 54.000 -0.002 0.000 0.911 16 D CB 1.069 41.863 40.800 -0.011 0.000 1.019 16 D HN 0.348 nan 8.370 nan 0.000 0.516 17 S N 1.471 117.177 115.700 0.011 0.000 2.540 17 S HA -0.084 4.386 4.470 0.001 0.000 0.218 17 S C 1.635 176.245 174.600 0.017 0.000 0.977 17 S CA -0.444 57.764 58.200 0.015 0.000 0.918 17 S CB -0.197 63.018 63.200 0.026 0.000 0.806 17 S HN 0.600 nan 8.310 nan 0.000 0.496 18 Y N 2.299 122.604 120.300 0.010 0.000 2.128 18 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 18 Y C 2.357 178.264 175.900 0.012 0.000 1.154 18 Y CA 1.714 59.820 58.100 0.010 0.000 1.149 18 Y CB -0.406 38.047 38.460 -0.011 0.000 0.976 18 Y HN 0.416 nan 8.280 nan 0.000 0.505 19 E N -0.483 119.720 120.200 0.005 0.000 2.152 19 E HA -0.078 4.273 4.350 0.001 0.000 0.192 19 E C 2.433 179.037 176.600 0.006 0.000 0.983 19 E CA 0.899 57.304 56.400 0.008 0.000 0.818 19 E CB -0.715 28.986 29.700 0.002 0.000 0.758 19 E HN 0.648 nan 8.360 nan 0.000 0.467 20 A N 1.393 124.215 122.820 0.005 0.000 1.902 20 A HA -0.150 4.171 4.320 0.001 0.000 0.217 20 A C 2.302 179.887 177.584 0.002 0.000 1.181 20 A CA 1.022 53.060 52.037 0.001 0.000 0.623 20 A CB -0.638 18.364 19.000 0.003 0.000 0.818 20 A HN 0.149 nan 8.150 nan 0.000 0.443 21 I N -0.333 120.246 120.570 0.015 0.000 2.127 21 I HA -0.290 3.881 4.170 0.001 0.000 0.241 21 I C 2.408 178.530 176.117 0.010 0.000 1.075 21 I CA 1.325 62.639 61.300 0.023 0.000 1.334 21 I CB -0.379 37.650 38.000 0.049 0.000 1.040 21 I HN 0.290 nan 8.210 nan 0.000 0.405 22 L N -0.183 121.052 121.223 0.021 0.000 2.083 22 L HA -0.208 4.132 4.340 0.001 0.000 0.209 22 L C 2.640 179.488 176.870 -0.036 0.000 1.083 22 L CA 1.213 56.075 54.840 0.038 0.000 0.752 22 L CB -0.491 41.619 42.059 0.084 0.000 0.899 22 L HN 0.205 nan 8.230 nan 0.000 0.433 23 S N -0.200 115.473 115.700 -0.045 0.000 2.387 23 S HA -0.082 4.388 4.470 0.001 0.000 0.226 23 S C 1.996 176.522 174.600 -0.123 0.000 1.026 23 S CA 1.099 59.244 58.200 -0.092 0.000 0.972 23 S CB -0.387 62.785 63.200 -0.048 0.000 0.814 23 S HN 0.600 nan 8.310 nan 0.000 0.477 24 G N 1.570 110.325 108.800 -0.075 0.000 2.408 24 G HA2 -0.082 3.878 3.960 0.001 0.000 0.217 24 G HA3 -0.082 3.878 3.960 0.001 0.000 0.217 24 G C 1.314 176.166 174.900 -0.080 0.000 1.150 24 G CA 0.391 45.457 45.100 -0.056 0.000 0.776 24 G HN 0.473 nan 8.290 nan 0.000 0.542 25 I N 0.392 120.885 120.570 -0.127 0.000 2.226 25 I HA -0.146 4.024 4.170 0.001 0.000 0.245 25 I C 2.629 178.486 176.117 -0.433 0.000 1.100 25 I CA 1.422 62.591 61.300 -0.218 0.000 1.374 25 I CB -0.187 37.671 38.000 -0.236 0.000 1.057 25 I HN 0.298 nan 8.210 nan 0.000 0.413 26 E N 1.202 121.006 120.200 -0.660 0.000 2.051 26 E HA -0.307 4.043 4.350 0.001 0.000 0.192 26 E C 2.125 178.503 176.600 -0.370 0.000 0.991 26 E CA 1.594 57.383 56.400 -1.017 0.000 0.799 26 E CB -0.030 28.997 29.700 -1.122 0.000 0.748 26 E HN 0.443 nan 8.360 nan 0.000 0.449 27 E N -0.605 119.471 120.200 -0.207 0.000 2.085 27 E HA -0.180 4.171 4.350 0.001 0.000 0.194 27 E C 1.897 178.520 176.600 0.038 0.000 0.994 27 E CA 1.817 58.176 56.400 -0.069 0.000 0.801 27 E CB 0.018 29.690 29.700 -0.047 0.000 0.743 27 E HN 0.227 nan 8.360 nan 0.000 0.453 28 T N 0.401 115.011 114.554 0.092 0.000 2.708 28 T HA -0.135 4.215 4.350 0.001 0.000 0.266 28 T C 1.389 176.361 174.700 0.453 0.000 1.037 28 T CA 1.178 63.442 62.100 0.273 0.000 1.146 28 T CB -0.360 68.672 68.868 0.274 0.000 0.865 28 T HN 0.148 nan 8.240 nan 0.000 0.435 29 F N 1.768 121.763 119.950 0.075 0.000 2.171 29 F HA 0.047 4.574 4.527 0.001 0.000 0.300 29 F C 2.601 178.468 175.800 0.112 0.000 1.090 29 F CA 0.142 58.209 58.000 0.112 0.000 1.293 29 F CB -1.245 37.816 39.000 0.102 0.000 1.013 29 F HN 0.148 nan 8.300 nan 0.000 0.486 30 A N -0.619 122.335 122.820 0.223 0.000 1.873 30 A HA -0.257 4.063 4.320 0.001 0.000 0.215 30 A C 2.132 179.752 177.584 0.059 0.000 1.186 30 A CA 1.653 53.754 52.037 0.108 0.000 0.616 30 A CB -0.947 18.077 19.000 0.039 0.000 0.823 30 A HN 0.328 nan 8.150 nan 0.000 0.442 31 Q N -0.986 118.837 119.800 0.038 0.000 2.133 31 Q HA -0.180 4.160 4.340 0.001 0.000 0.208 31 Q C 1.045 176.870 176.000 -0.291 0.000 0.991 31 Q CA 2.187 57.910 55.803 -0.133 0.000 0.867 31 Q CB -0.422 28.217 28.738 -0.165 0.000 0.911 31 Q HN 0.667 nan 8.270 nan 0.000 0.417 32 F N -0.702 119.247 119.950 -0.002 0.000 2.664 32 F HA 0.288 4.816 4.527 0.001 0.000 0.303 32 F C 0.529 176.298 175.800 -0.051 0.000 1.092 32 F CA 0.204 58.181 58.000 -0.039 0.000 1.305 32 F CB 0.406 39.360 39.000 -0.076 0.000 1.054 32 F HN -0.211 nan 8.300 nan 0.000 0.565 33 S N 1.017 116.773 115.700 0.092 0.000 3.682 33 S HA -0.212 4.259 4.470 0.001 0.000 0.354 33 S C 0.078 174.705 174.600 0.044 0.000 1.034 33 S CA 0.129 58.364 58.200 0.059 0.000 1.084 33 S CB -2.191 61.027 63.200 0.030 0.000 0.903 33 S HN 0.316 nan 8.310 nan 0.000 0.470 34 I N 1.636 122.225 120.570 0.032 0.000 2.315 34 I HA 0.277 4.448 4.170 0.001 0.000 0.291 34 I C -2.010 174.172 176.117 0.108 0.000 1.006 34 I CA -2.469 58.778 61.300 -0.089 0.000 1.265 34 I CB 0.771 38.415 38.000 -0.594 0.000 1.387 34 I HN -0.096 nan 8.210 nan 0.000 0.475 35 P HA -0.160 nan 4.420 nan 0.000 0.257 35 P C -1.175 176.340 177.300 0.358 0.000 1.162 35 P CA 0.485 63.689 63.100 0.173 0.000 0.762 35 P CB -0.053 31.699 31.700 0.087 0.000 0.753 36 Y N 3.878 124.315 120.300 0.227 0.000 2.369 36 Y HA 0.280 4.831 4.550 0.001 0.000 0.337 36 Y C -0.209 175.740 175.900 0.083 0.000 0.961 36 Y CA -0.581 57.637 58.100 0.197 0.000 1.186 36 Y CB 0.715 39.251 38.460 0.127 0.000 1.139 36 Y HN 0.263 nan 8.280 nan 0.000 0.494 37 D N 6.643 126.807 120.400 -0.393 0.000 2.460 37 D HA 0.109 4.749 4.640 0.001 0.000 0.232 37 D C 0.736 176.660 176.300 -0.627 0.000 1.079 37 D CA -0.161 53.605 54.000 -0.390 0.000 0.864 37 D CB 1.233 41.943 40.800 -0.150 0.000 1.048 37 D HN 0.802 nan 8.370 nan 0.000 0.523 38 K N 2.803 122.766 120.400 -0.729 0.000 2.074 38 K HA -0.183 4.137 4.320 0.001 0.000 0.209 38 K C 1.282 177.735 176.600 -0.245 0.000 1.048 38 K CA 1.220 57.162 56.287 -0.574 0.000 0.926 38 K CB 0.367 32.754 32.500 -0.188 0.000 0.713 38 K HN 0.295 nan 8.250 nan 0.000 0.444 39 E N 0.778 120.884 120.200 -0.158 0.000 2.072 39 E HA -0.104 4.246 4.350 0.001 0.000 0.190 39 E C 1.895 178.476 176.600 -0.031 0.000 0.982 39 E CA 1.019 57.378 56.400 -0.069 0.000 0.803 39 E CB 0.057 29.731 29.700 -0.044 0.000 0.755 39 E HN 0.310 nan 8.360 nan 0.000 0.453 40 K N 0.389 120.763 120.400 -0.043 0.000 2.097 40 K HA -0.086 4.235 4.320 0.001 0.000 0.206 40 K C 2.180 178.825 176.600 0.074 0.000 1.049 40 K CA 0.979 57.282 56.287 0.027 0.000 0.933 40 K CB -0.068 32.441 32.500 0.016 0.000 0.717 40 K HN -0.034 nan 8.250 nan 0.000 0.442 41 V N 1.143 121.038 119.914 -0.031 0.000 2.358 41 V HA -0.221 3.899 4.120 0.001 0.000 0.246 41 V C 2.418 178.577 176.094 0.108 0.000 1.047 41 V CA 1.526 63.828 62.300 0.004 0.000 1.035 41 V CB -0.426 31.300 31.823 -0.161 0.000 0.658 41 V HN 0.308 nan 8.190 nan 0.000 0.452 42 R N 0.034 120.564 120.500 0.049 0.000 2.080 42 R HA -0.224 4.116 4.340 0.001 0.000 0.236 42 R C 2.330 178.714 176.300 0.141 0.000 1.137 42 R CA 2.245 58.389 56.100 0.073 0.000 0.943 42 R CB -0.233 30.076 30.300 0.015 0.000 0.846 42 R HN 0.619 nan 8.270 nan 0.000 0.431 43 E N -0.558 119.727 120.200 0.142 0.000 2.077 43 E HA -0.229 4.121 4.350 0.001 0.000 0.193 43 E C 1.770 178.503 176.600 0.222 0.000 0.989 43 E CA 1.458 57.968 56.400 0.184 0.000 0.800 43 E CB -0.247 29.535 29.700 0.137 0.000 0.746 43 E HN 0.296 nan 8.360 nan 0.000 0.452 44 F N 1.721 121.750 119.950 0.132 0.000 2.126 44 F HA -0.185 4.343 4.527 0.001 0.000 0.299 44 F C 2.119 178.045 175.800 0.210 0.000 1.096 44 F CA 1.633 59.759 58.000 0.210 0.000 1.255 44 F CB -0.101 39.017 39.000 0.196 0.000 0.997 44 F HN -0.003 nan 8.300 nan 0.000 0.479 45 I N -3.177 117.632 120.570 0.399 0.000 2.617 45 I HA -0.093 4.077 4.170 0.001 0.000 0.256 45 I C 2.296 178.521 176.117 0.181 0.000 1.167 45 I CA 0.858 62.342 61.300 0.306 0.000 1.469 45 I CB -1.035 37.122 38.000 0.262 0.000 1.098 45 I HN 0.118 nan 8.210 nan 0.000 0.436 46 F N 2.860 122.805 119.950 -0.008 0.000 2.051 46 F HA -0.187 4.341 4.527 0.001 0.000 0.296 46 F C 2.763 178.450 175.800 -0.188 0.000 1.122 46 F CA 2.397 60.352 58.000 -0.075 0.000 1.201 46 F CB -0.785 38.176 39.000 -0.064 0.000 0.978 46 F HN -0.055 nan 8.300 nan 0.000 0.472 47 K N -1.090 119.005 120.400 -0.509 0.000 2.209 47 K HA -0.087 4.233 4.320 0.001 0.000 0.204 47 K C 0.841 176.755 176.600 -1.142 0.000 1.048 47 K CA 1.673 57.391 56.287 -0.948 0.000 0.940 47 K CB -0.637 31.237 32.500 -1.044 0.000 0.729 47 K HN 0.560 nan 8.250 nan 0.000 0.451 48 Y N -1.185 118.930 120.300 -0.308 0.000 2.443 48 Y HA 0.463 5.013 4.550 0.001 0.000 0.140 48 Y C 0.735 176.579 175.900 -0.093 0.000 1.476 48 Y CA -0.087 57.853 58.100 -0.268 0.000 1.595 48 Y CB 0.378 38.524 38.460 -0.524 0.000 1.111 48 Y HN 0.207 nan 8.280 nan 0.000 0.340 49 S N -1.618 114.211 115.700 0.215 0.000 2.588 49 S HA 0.364 4.835 4.470 0.001 0.000 0.269 49 S C -0.184 174.562 174.600 0.244 0.000 1.157 49 S CA -0.400 57.898 58.200 0.163 0.000 0.824 49 S CB 1.103 64.357 63.200 0.090 0.000 1.126 49 S HN 0.119 nan 8.310 nan 0.000 0.464 50 V N 1.278 121.301 119.914 0.182 0.000 2.332 50 V HA -0.169 3.951 4.120 0.001 0.000 0.248 50 V C 2.891 179.084 176.094 0.166 0.000 1.055 50 V CA 2.592 65.001 62.300 0.182 0.000 1.038 50 V CB -1.063 30.849 31.823 0.148 0.000 0.651 50 V HN 0.975 nan 8.190 nan 0.000 0.450 51 Q N 0.393 120.275 119.800 0.137 0.000 2.124 51 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 51 Q C 1.801 177.874 176.000 0.121 0.000 0.977 51 Q CA 1.995 57.862 55.803 0.108 0.000 0.850 51 Q CB -0.438 28.350 28.738 0.082 0.000 0.901 51 Q HN 0.618 nan 8.270 nan 0.000 0.429 52 D N -0.401 120.105 120.400 0.176 0.000 2.178 52 D HA -0.140 4.501 4.640 0.001 0.000 0.201 52 D C 1.729 178.209 176.300 0.300 0.000 0.980 52 D CA 0.806 54.938 54.000 0.219 0.000 0.842 52 D CB -0.142 40.798 40.800 0.233 0.000 0.948 52 D HN 0.274 nan 8.370 nan 0.000 0.472 53 L N 0.583 122.001 121.223 0.325 0.000 2.056 53 L HA -0.075 4.265 4.340 0.001 0.000 0.207 53 L C 2.160 179.024 176.870 -0.010 0.000 1.078 53 L CA 1.301 56.143 54.840 0.004 0.000 0.749 53 L CB -0.477 41.598 42.059 0.026 0.000 0.901 53 L HN -0.006 nan 8.230 nan 0.000 0.433 54 L N -1.872 119.385 121.223 0.056 0.000 2.046 54 L HA -0.196 4.144 4.340 0.001 0.000 0.208 54 L C 2.476 179.319 176.870 -0.045 0.000 1.077 54 L CA 1.030 55.871 54.840 0.001 0.000 0.747 54 L CB -0.822 41.245 42.059 0.014 0.000 0.896 54 L HN 0.103 nan 8.230 nan 0.000 0.432 55 V N 0.292 120.201 119.914 -0.007 0.000 2.287 55 V HA -0.336 3.785 4.120 0.001 0.000 0.248 55 V C 2.764 178.834 176.094 -0.040 0.000 1.053 55 V CA 2.283 64.573 62.300 -0.017 0.000 1.027 55 V CB -0.660 31.170 31.823 0.012 0.000 0.646 55 V HN 0.497 nan 8.190 nan 0.000 0.447 56 R N 0.538 121.015 120.500 -0.038 0.000 2.073 56 R HA -0.143 4.198 4.340 0.001 0.000 0.234 56 R C 2.291 178.523 176.300 -0.114 0.000 1.134 56 R CA 2.179 58.239 56.100 -0.066 0.000 0.952 56 R CB -0.465 29.786 30.300 -0.082 0.000 0.850 56 R HN 0.502 nan 8.270 nan 0.000 0.433 57 V N -1.243 118.575 119.914 -0.160 0.000 2.626 57 V HA 0.034 4.154 4.120 0.001 0.000 0.252 57 V C 2.193 178.172 176.094 -0.193 0.000 1.067 57 V CA 1.524 63.695 62.300 -0.215 0.000 1.081 57 V CB -0.737 30.870 31.823 -0.359 0.000 0.686 57 V HN 0.403 nan 8.190 nan 0.000 0.468 58 A N 0.624 123.346 122.820 -0.162 0.000 1.873 58 A HA -0.159 4.161 4.320 0.001 0.000 0.215 58 A C 2.136 179.661 177.584 -0.097 0.000 1.186 58 A CA 1.821 53.772 52.037 -0.142 0.000 0.616 58 A CB -0.656 18.273 19.000 -0.119 0.000 0.823 58 A HN 0.644 nan 8.150 nan 0.000 0.442 59 E N -0.171 119.983 120.200 -0.077 0.000 2.077 59 E HA -0.189 4.161 4.350 0.001 0.000 0.193 59 E C 1.444 178.009 176.600 -0.057 0.000 0.989 59 E CA 1.319 57.685 56.400 -0.056 0.000 0.800 59 E CB -0.177 29.497 29.700 -0.043 0.000 0.746 59 E HN 0.519 nan 8.360 nan 0.000 0.452 60 D N -0.138 120.220 120.400 -0.071 0.000 2.183 60 D HA -0.053 4.588 4.640 0.001 0.000 0.203 60 D C 1.322 177.582 176.300 -0.066 0.000 0.969 60 D CA 0.932 54.893 54.000 -0.065 0.000 0.842 60 D CB 0.070 40.826 40.800 -0.073 0.000 0.957 60 D HN 0.069 nan 8.370 nan 0.000 0.484 61 R N -0.042 120.407 120.500 -0.086 0.000 2.472 61 R HA 0.134 4.474 4.340 0.001 0.000 0.279 61 R C -0.123 176.141 176.300 -0.060 0.000 0.953 61 R CA -0.277 55.776 56.100 -0.078 0.000 1.088 61 R CB 0.127 30.360 30.300 -0.111 0.000 1.197 61 R HN -0.103 nan 8.270 nan 0.000 0.536 62 N N 1.495 120.161 118.700 -0.057 0.000 2.671 62 N HA -0.172 4.569 4.740 0.001 0.000 0.261 62 N C -1.362 174.124 175.510 -0.041 0.000 1.053 62 N CA 0.617 53.642 53.050 -0.042 0.000 0.732 62 N CB -0.878 37.594 38.487 -0.025 0.000 0.887 62 N HN 0.247 nan 8.380 nan 0.000 0.546 63 L N -0.178 121.002 121.223 -0.073 0.000 2.323 63 L HA 0.515 4.856 4.340 0.001 0.000 0.265 63 L C 0.088 176.906 176.870 -0.086 0.000 1.012 63 L CA -1.153 53.636 54.840 -0.085 0.000 0.820 63 L CB 1.204 43.145 42.059 -0.197 0.000 1.334 63 L HN 0.011 nan 8.230 nan 0.000 0.427 64 D N 0.953 121.315 120.400 -0.063 0.000 2.365 64 D HA 0.058 4.699 4.640 0.001 0.000 0.237 64 D C 0.894 177.143 176.300 -0.084 0.000 1.190 64 D CA 0.069 54.042 54.000 -0.046 0.000 0.867 64 D CB 1.908 42.708 40.800 -0.000 0.000 1.050 64 D HN 0.231 nan 8.370 nan 0.000 0.491 65 V N 3.411 123.277 119.914 -0.079 0.000 2.453 65 V HA -0.280 3.840 4.120 0.001 0.000 0.252 65 V C 2.030 178.094 176.094 -0.051 0.000 1.068 65 V CA 2.227 64.478 62.300 -0.081 0.000 1.070 65 V CB -0.049 31.746 31.823 -0.048 0.000 0.664 65 V HN 0.596 nan 8.190 nan 0.000 0.461 66 E N -0.876 119.311 120.200 -0.022 0.000 2.106 66 E HA -0.152 4.199 4.350 0.001 0.000 0.192 66 E C 2.074 178.686 176.600 0.021 0.000 0.984 66 E CA 1.537 57.940 56.400 0.004 0.000 0.806 66 E CB 0.020 29.728 29.700 0.013 0.000 0.750 66 E HN 0.545 nan 8.360 nan 0.000 0.458 67 V N 1.065 120.995 119.914 0.026 0.000 2.307 67 V HA -0.252 3.869 4.120 0.001 0.000 0.245 67 V C 2.426 178.579 176.094 0.099 0.000 1.045 67 V CA 1.447 63.807 62.300 0.100 0.000 1.024 67 V CB -0.486 31.439 31.823 0.170 0.000 0.651 67 V HN 0.325 nan 8.190 nan 0.000 0.449 68 L N 0.444 121.600 121.223 -0.112 0.000 2.042 68 L HA -0.230 4.110 4.340 0.001 0.000 0.210 68 L C 2.474 179.341 176.870 -0.005 0.000 1.076 68 L CA 2.140 56.848 54.840 -0.220 0.000 0.749 68 L CB -0.678 41.170 42.059 -0.351 0.000 0.893 68 L HN 0.418 nan 8.230 nan 0.000 0.432 69 N N -0.447 118.257 118.700 0.007 0.000 2.188 69 N HA -0.179 4.562 4.740 0.001 0.000 0.184 69 N C 1.885 177.430 175.510 0.057 0.000 1.018 69 N CA 1.219 54.292 53.050 0.038 0.000 0.858 69 N CB 0.063 38.569 38.487 0.031 0.000 0.989 69 N HN 0.310 nan 8.380 nan 0.000 0.426 70 Q N -0.570 119.268 119.800 0.065 0.000 2.079 70 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 70 Q C 1.966 178.018 176.000 0.086 0.000 0.974 70 Q CA 1.235 57.079 55.803 0.068 0.000 0.840 70 Q CB 0.069 28.847 28.738 0.066 0.000 0.898 70 Q HN 0.217 nan 8.270 nan 0.000 0.430 71 V N 1.084 121.079 119.914 0.134 0.000 2.343 71 V HA -0.276 3.845 4.120 0.001 0.000 0.247 71 V C 2.363 178.530 176.094 0.122 0.000 1.051 71 V CA 1.846 64.240 62.300 0.158 0.000 1.036 71 V CB -0.645 31.369 31.823 0.319 0.000 0.654 71 V HN 0.345 nan 8.190 nan 0.000 0.451 72 R N 0.310 120.880 120.500 0.115 0.000 2.091 72 R HA -0.206 4.134 4.340 0.001 0.000 0.238 72 R C 2.282 178.615 176.300 0.055 0.000 1.136 72 R CA 1.900 58.051 56.100 0.085 0.000 0.959 72 R CB -0.433 29.917 30.300 0.082 0.000 0.856 72 R HN 0.491 nan 8.270 nan 0.000 0.437 73 A N 0.485 123.335 122.820 0.050 0.000 1.873 73 A HA -0.228 4.093 4.320 0.001 0.000 0.215 73 A C 2.220 179.821 177.584 0.028 0.000 1.186 73 A CA 1.897 53.953 52.037 0.031 0.000 0.616 73 A CB -0.821 18.196 19.000 0.029 0.000 0.823 73 A HN 0.602 nan 8.150 nan 0.000 0.442 74 Q N -0.676 119.145 119.800 0.036 0.000 2.079 74 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 74 Q C 2.233 178.248 176.000 0.024 0.000 0.974 74 Q CA 1.970 57.790 55.803 0.029 0.000 0.840 74 Q CB -1.529 27.227 28.738 0.030 0.000 0.898 74 Q HN 0.645 nan 8.270 nan 0.000 0.430 75 S N 1.400 117.118 115.700 0.030 0.000 2.359 75 S HA -0.123 4.347 4.470 0.001 0.000 0.223 75 S C 1.835 176.440 174.600 0.008 0.000 1.039 75 S CA 1.605 59.816 58.200 0.019 0.000 1.042 75 S CB -0.716 62.500 63.200 0.026 0.000 0.915 75 S HN 0.496 nan 8.310 nan 0.000 0.439 76 L N 1.895 123.125 121.223 0.011 0.000 2.042 76 L HA -0.023 4.318 4.340 0.001 0.000 0.210 76 L C 2.289 179.161 176.870 0.004 0.000 1.076 76 L CA 1.918 56.761 54.840 0.005 0.000 0.749 76 L CB -1.077 40.986 42.059 0.007 0.000 0.893 76 L HN 0.280 nan 8.230 nan 0.000 0.432 77 A N -1.281 121.544 122.820 0.008 0.000 2.172 77 A HA -0.150 4.171 4.320 0.001 0.000 0.216 77 A C 2.002 179.591 177.584 0.009 0.000 1.154 77 A CA 1.338 53.382 52.037 0.010 0.000 0.701 77 A CB -0.557 18.453 19.000 0.016 0.000 0.789 77 A HN 0.640 nan 8.150 nan 0.000 0.465 78 E N -0.408 119.795 120.200 0.006 0.000 2.481 78 E HA -0.005 4.346 4.350 0.001 0.000 0.195 78 E C 0.554 177.153 176.600 -0.000 0.000 1.047 78 E CA 0.259 56.660 56.400 0.003 0.000 0.867 78 E CB 0.194 29.894 29.700 -0.000 0.000 0.858 78 E HN 0.247 nan 8.360 nan 0.000 0.513 79 K N 0.530 120.929 120.400 -0.001 0.000 2.498 79 K HA 0.161 4.481 4.320 0.001 0.000 0.207 79 K C 0.453 177.053 176.600 0.000 0.000 1.033 79 K CA -0.044 56.241 56.287 -0.003 0.000 1.138 79 K CB 0.368 32.863 32.500 -0.007 0.000 0.860 79 K HN 0.004 nan 8.250 nan 0.000 0.490 80 N N 1.597 120.299 118.700 0.004 0.000 2.309 80 N HA -0.083 4.657 4.740 0.001 0.000 0.182 80 N C 1.567 177.080 175.510 0.006 0.000 1.018 80 N CA 0.875 53.929 53.050 0.006 0.000 0.876 80 N CB -0.049 38.445 38.487 0.011 0.000 0.972 80 N HN 0.223 nan 8.380 nan 0.000 0.434 81 A N 0.768 123.591 122.820 0.005 0.000 2.076 81 A HA -0.172 4.148 4.320 0.001 0.000 0.220 81 A C 1.873 179.459 177.584 0.003 0.000 1.160 81 A CA 1.260 53.300 52.037 0.004 0.000 0.653 81 A CB -0.367 18.635 19.000 0.003 0.000 0.801 81 A HN 0.383 nan 8.150 nan 0.000 0.455 82 Q N -0.705 119.096 119.800 0.001 0.000 2.360 82 Q HA 0.171 4.512 4.340 0.001 0.000 0.202 82 Q C -0.518 175.482 176.000 0.001 0.000 0.915 82 Q CA -0.108 55.695 55.803 0.000 0.000 0.943 82 Q CB 0.450 29.187 28.738 -0.002 0.000 1.064 82 Q HN 0.433 nan 8.270 nan 0.000 0.511 83 V N 0.991 120.907 119.914 0.002 0.000 2.439 83 V HA 0.341 4.462 4.120 0.001 0.000 0.282 83 V C -0.183 175.913 176.094 0.003 0.000 1.039 83 V CA -0.482 61.819 62.300 0.003 0.000 0.913 83 V CB 1.598 33.423 31.823 0.003 0.000 0.983 83 V HN -0.077 nan 8.190 nan 0.000 0.460 84 V N 5.701 125.616 119.914 0.002 0.000 3.141 84 V HA 0.577 4.698 4.120 0.001 0.000 0.312 84 V C -0.089 176.005 176.094 0.001 0.000 1.157 84 V CA -0.691 61.611 62.300 0.002 0.000 1.041 84 V CB 2.447 34.270 31.823 0.000 0.000 1.071 84 V HN 0.769 nan 8.190 nan 0.000 0.441 88 G N 1.113 109.928 108.800 0.025 0.000 2.199 88 G HA2 -0.159 3.802 3.960 0.001 0.000 0.254 88 G HA3 -0.159 3.802 3.960 0.001 0.000 0.254 88 G C 1.007 175.922 174.900 0.025 0.000 0.982 88 G CA 0.739 45.858 45.100 0.033 0.000 0.632 88 G HN 0.945 nan 8.290 nan 0.000 0.529 89 A N 0.380 123.203 122.820 0.005 0.000 1.858 89 A HA 0.063 4.384 4.320 0.001 0.000 0.216 89 A C 2.179 179.707 177.584 -0.093 0.000 1.190 89 A CA 2.474 54.478 52.037 -0.055 0.000 0.617 89 A CB -0.560 18.401 19.000 -0.065 0.000 0.827 89 A HN 0.602 nan 8.150 nan 0.000 0.443 90 R N -0.359 120.113 120.500 -0.047 0.000 2.091 90 R HA -0.197 4.144 4.340 0.001 0.000 0.238 90 R C 2.024 178.295 176.300 -0.049 0.000 1.136 90 R CA 1.929 58.007 56.100 -0.036 0.000 0.959 90 R CB -0.229 30.086 30.300 0.024 0.000 0.856 90 R HN 0.601 nan 8.270 nan 0.000 0.437 91 E N -0.330 119.866 120.200 -0.007 0.000 2.051 91 E HA -0.170 4.181 4.350 0.001 0.000 0.192 91 E C 1.848 178.487 176.600 0.065 0.000 0.991 91 E CA 1.392 57.809 56.400 0.028 0.000 0.799 91 E CB -0.276 29.443 29.700 0.032 0.000 0.748 91 E HN 0.151 nan 8.360 nan 0.000 0.449 92 V N 0.411 120.369 119.914 0.073 0.000 2.548 92 V HA -0.149 3.972 4.120 0.001 0.000 0.249 92 V C 1.806 178.031 176.094 0.218 0.000 1.055 92 V CA 1.182 63.614 62.300 0.220 0.000 1.065 92 V CB -0.193 31.788 31.823 0.262 0.000 0.681 92 V HN 0.247 nan 8.190 nan 0.000 0.462 93 L N 0.189 121.340 121.223 -0.121 0.000 2.017 93 L HA -0.099 4.242 4.340 0.001 0.000 0.208 93 L C 2.824 179.287 176.870 -0.678 0.000 1.073 93 L CA 1.721 56.246 54.840 -0.524 0.000 0.745 93 L CB -0.880 40.597 42.059 -0.970 0.000 0.894 93 L HN 0.421 nan 8.230 nan 0.000 0.432 94 A N -0.589 121.968 122.820 -0.439 0.000 1.902 94 A HA -0.282 4.038 4.320 0.001 0.000 0.217 94 A C 1.993 179.557 177.584 -0.033 0.000 1.181 94 A CA 1.696 53.646 52.037 -0.146 0.000 0.623 94 A CB -1.061 17.956 19.000 0.029 0.000 0.818 94 A HN 0.643 nan 8.150 nan 0.000 0.443 95 W N 0.696 121.936 121.300 -0.100 0.000 2.354 95 W HA -0.118 4.542 4.660 -0.000 0.000 0.315 95 W C 2.428 178.895 176.519 -0.087 0.000 1.206 95 W CA 2.304 59.614 57.345 -0.058 0.000 1.290 95 W CB -0.440 29.010 29.460 -0.016 0.000 1.152 95 W HN 0.343 nan 8.180 nan 0.000 0.489 96 A N 0.149 122.796 122.820 -0.289 0.000 1.892 96 A HA -0.309 4.012 4.320 0.001 0.000 0.218 96 A C 1.709 178.953 177.584 -0.567 0.000 1.188 96 A CA 2.512 54.170 52.037 -0.633 0.000 0.631 96 A CB -1.472 17.491 19.000 -0.062 0.000 0.822 96 A HN 0.483 nan 8.150 nan 0.000 0.447 97 D N -0.202 119.989 120.400 -0.348 0.000 2.092 97 D HA -0.220 4.421 4.640 0.001 0.000 0.193 97 D C 2.085 178.235 176.300 -0.250 0.000 0.994 97 D CA 1.772 55.636 54.000 -0.227 0.000 0.828 97 D CB -0.238 40.554 40.800 -0.014 0.000 0.963 97 D HN 0.741 nan 8.370 nan 0.000 0.450 98 E N -0.592 119.455 120.200 -0.254 0.000 2.274 98 E HA -0.063 4.288 4.350 0.001 0.000 0.194 98 E C 1.537 177.949 176.600 -0.312 0.000 0.996 98 E CA 0.850 57.120 56.400 -0.217 0.000 0.840 98 E CB -0.087 29.535 29.700 -0.130 0.000 0.772 98 E HN 0.084 nan 8.360 nan 0.000 0.491 99 S N 0.161 115.538 115.700 -0.539 0.000 2.603 99 S HA 0.189 4.659 4.470 0.001 0.000 0.220 99 S C 1.368 175.695 174.600 -0.454 0.000 0.967 99 S CA 0.487 58.340 58.200 -0.577 0.000 0.920 99 S CB 0.415 62.993 63.200 -1.035 0.000 0.773 99 S HN 0.658 nan 8.310 nan 0.000 0.529 100 G N 1.514 110.082 108.800 -0.386 0.000 2.141 100 G HA2 -0.238 3.723 3.960 0.001 0.000 0.242 100 G HA3 -0.238 3.723 3.960 0.001 0.000 0.242 100 G C 0.047 174.745 174.900 -0.336 0.000 0.982 100 G CA -0.270 44.653 45.100 -0.295 0.000 0.662 100 G HN 0.513 nan 8.290 nan 0.000 0.527 101 I N 1.305 121.590 120.570 -0.475 0.000 2.496 101 I HA 0.167 4.337 4.170 0.001 0.000 0.285 101 I C 1.017 176.885 176.117 -0.415 0.000 1.080 101 I CA -0.229 60.746 61.300 -0.543 0.000 1.404 101 I CB 0.869 38.315 38.000 -0.923 0.000 1.403 101 I HN 0.153 nan 8.210 nan 0.000 0.539 102 Q N 6.635 126.233 119.800 -0.337 0.000 2.313 102 Q HA 0.199 4.539 4.340 0.001 0.000 0.266 102 Q C -0.813 174.904 176.000 -0.472 0.000 0.989 102 Q CA -0.043 55.523 55.803 -0.396 0.000 0.890 102 Q CB 0.962 29.515 28.738 -0.308 0.000 1.200 102 Q HN 0.532 nan 8.270 nan 0.000 0.396 103 Q N 2.588 122.056 119.800 -0.555 0.000 2.333 103 Q HA 0.529 4.870 4.340 0.001 0.000 0.267 103 Q C -1.157 174.685 176.000 -0.263 0.000 1.012 103 Q CA -0.326 55.394 55.803 -0.140 0.000 0.824 103 Q CB 1.401 30.201 28.738 0.104 0.000 1.290 103 Q HN 0.434 nan 8.270 nan 0.000 0.449 104 F N 0.940 121.224 119.950 0.556 0.000 2.640 104 F HA 0.635 5.163 4.527 0.002 0.000 0.324 104 F C -0.184 175.879 175.800 0.439 0.000 1.077 104 F CA -0.945 57.321 58.000 0.444 0.000 0.965 104 F CB 1.442 40.602 39.000 0.265 0.000 1.351 104 F HN 0.289 nan 8.300 nan 0.000 0.487 105 I N 1.089 121.927 120.570 0.447 0.000 2.545 105 I HA 0.307 4.478 4.170 0.001 0.000 0.292 105 I C -1.783 174.588 176.117 0.422 0.000 1.040 105 I CA -0.950 60.509 61.300 0.266 0.000 1.068 105 I CB 2.380 40.279 38.000 -0.168 0.000 1.251 105 I HN 0.454 nan 8.210 nan 0.000 0.424 106 Y N 4.972 125.462 120.300 0.316 0.000 2.326 106 Y HA 0.561 5.111 4.550 0.001 0.000 0.329 106 Y C -0.521 175.482 175.900 0.172 0.000 0.973 106 Y CA -0.756 57.481 58.100 0.228 0.000 1.162 106 Y CB 1.764 40.344 38.460 0.200 0.000 1.147 106 Y HN 0.526 nan 8.280 nan 0.000 0.456 107 T N 3.811 118.253 114.554 -0.187 0.000 2.900 107 T HA 0.252 4.602 4.350 0.001 0.000 0.295 107 T C 0.532 175.055 174.700 -0.294 0.000 1.044 107 T CA -0.298 61.684 62.100 -0.198 0.000 0.995 107 T CB 0.601 69.414 68.868 -0.092 0.000 1.072 107 T HN 0.844 nan 8.240 nan 0.000 0.473 108 H N 1.972 120.874 119.070 -0.279 0.000 2.529 108 H HA 0.414 4.971 4.556 0.001 0.000 0.277 108 H C 0.645 175.919 175.328 -0.089 0.000 0.999 108 H CA 0.060 55.990 56.048 -0.197 0.000 1.256 108 H CB 0.155 29.827 29.762 -0.149 0.000 1.402 108 H HN 0.302 nan 8.280 nan 0.000 0.566 109 K N 0.741 120.814 120.400 -0.545 0.000 2.344 109 K HA 0.162 4.483 4.320 0.001 0.000 0.260 109 K C 0.731 177.233 176.600 -0.163 0.000 0.988 109 K CA 0.331 56.389 56.287 -0.382 0.000 0.909 109 K CB 0.583 32.935 32.500 -0.247 0.000 0.968 109 K HN 0.456 nan 8.250 nan 0.000 0.505 110 G N 0.246 108.994 108.800 -0.086 0.000 2.782 110 G HA2 0.018 3.979 3.960 0.001 0.000 0.201 110 G HA3 0.018 3.979 3.960 0.001 0.000 0.201 110 G C 0.328 175.282 174.900 0.090 0.000 1.374 110 G CA -0.434 44.674 45.100 0.013 0.000 1.039 110 G HN 0.676 nan 8.290 nan 0.000 0.576 111 N N -0.226 118.562 118.700 0.146 0.000 2.364 111 N HA -0.144 4.597 4.740 0.001 0.000 0.183 111 N C 1.850 177.512 175.510 0.253 0.000 1.022 111 N CA 0.837 54.050 53.050 0.272 0.000 0.883 111 N CB 0.007 38.582 38.487 0.147 0.000 0.965 111 N HN 0.433 nan 8.380 nan 0.000 0.438 112 N N 0.885 119.657 118.700 0.120 0.000 2.289 112 N HA -0.089 4.652 4.740 0.001 0.000 0.184 112 N C 1.532 177.081 175.510 0.064 0.000 1.016 112 N CA 0.952 54.051 53.050 0.082 0.000 0.872 112 N CB -0.093 38.414 38.487 0.033 0.000 0.973 112 N HN 0.248 nan 8.380 nan 0.000 0.433 113 A N -0.063 122.767 122.820 0.018 0.000 1.903 113 A HA -0.191 4.130 4.320 0.001 0.000 0.219 113 A C 1.934 179.461 177.584 -0.094 0.000 1.191 113 A CA 1.574 53.552 52.037 -0.099 0.000 0.638 113 A CB -1.254 17.606 19.000 -0.234 0.000 0.823 113 A HN 0.412 nan 8.150 nan 0.000 0.451 114 F N 0.242 120.199 119.950 0.012 0.000 2.171 114 F HA -0.154 4.373 4.527 0.001 0.000 0.300 114 F C 2.985 178.801 175.800 0.026 0.000 1.090 114 F CA 1.811 59.828 58.000 0.028 0.000 1.293 114 F CB -0.731 38.292 39.000 0.038 0.000 1.013 114 F HN 0.385 nan 8.300 nan 0.000 0.486 115 T N -0.648 114.023 114.554 0.195 0.000 2.857 115 T HA -0.128 4.223 4.350 0.001 0.000 0.266 115 T C 1.981 176.724 174.700 0.072 0.000 1.048 115 T CA 1.385 63.555 62.100 0.116 0.000 1.139 115 T CB -0.624 68.296 68.868 0.086 0.000 0.874 115 T HN 0.267 nan 8.240 nan 0.000 0.455 116 I N 0.839 121.438 120.570 0.048 0.000 2.226 116 I HA -0.075 4.096 4.170 0.001 0.000 0.245 116 I C 2.519 178.653 176.117 0.029 0.000 1.100 116 I CA 1.219 62.534 61.300 0.025 0.000 1.374 116 I CB -0.355 37.645 38.000 0.000 0.000 1.057 116 I HN 0.258 nan 8.210 nan 0.000 0.413 117 L N 0.059 121.298 121.223 0.027 0.000 2.141 117 L HA -0.201 4.139 4.340 0.001 0.000 0.209 117 L C 2.781 179.702 176.870 0.085 0.000 1.094 117 L CA 1.062 55.933 54.840 0.051 0.000 0.763 117 L CB -0.592 41.480 42.059 0.022 0.000 0.908 117 L HN 0.059 nan 8.230 nan 0.000 0.437 118 K N -0.435 120.018 120.400 0.088 0.000 2.076 118 K HA -0.130 4.191 4.320 0.001 0.000 0.204 118 K C 1.639 178.269 176.600 0.050 0.000 1.051 118 K CA 1.320 57.652 56.287 0.076 0.000 0.949 118 K CB -0.385 32.168 32.500 0.087 0.000 0.726 118 K HN 0.359 nan 8.250 nan 0.000 0.443 119 D N 0.657 121.085 120.400 0.046 0.000 2.172 119 D HA -0.132 4.509 4.640 0.001 0.000 0.196 119 D C 1.548 177.866 176.300 0.030 0.000 0.999 119 D CA 1.338 55.358 54.000 0.033 0.000 0.856 119 D CB -0.059 40.759 40.800 0.029 0.000 0.934 119 D HN 0.283 nan 8.370 nan 0.000 0.453 120 L N -1.108 120.137 121.223 0.037 0.000 2.592 120 L HA 0.216 4.557 4.340 0.001 0.000 0.227 120 L C 1.298 178.195 176.870 0.045 0.000 1.127 120 L CA 0.262 55.124 54.840 0.038 0.000 0.884 120 L CB 0.036 42.118 42.059 0.039 0.000 1.065 120 L HN 0.124 nan 8.230 nan 0.000 0.457 121 G N 0.895 109.719 108.800 0.040 0.000 2.176 121 G HA2 -0.268 3.693 3.960 0.001 0.000 0.252 121 G HA3 -0.268 3.693 3.960 0.001 0.000 0.252 121 G C 0.625 175.535 174.900 0.016 0.000 1.024 121 G CA 0.465 45.576 45.100 0.018 0.000 0.755 121 G HN 0.361 nan 8.290 nan 0.000 0.507 122 V N -3.462 116.500 119.914 0.081 0.000 3.432 122 V HA 0.501 4.621 4.120 0.001 0.000 0.298 122 V C 1.626 177.857 176.094 0.229 0.000 1.464 122 V CA 1.399 63.806 62.300 0.177 0.000 1.046 122 V CB 0.635 32.640 31.823 0.304 0.000 0.887 122 V HN 0.375 nan 8.190 nan 0.000 0.441 123 E N 2.662 122.970 120.200 0.180 0.000 2.153 123 E HA -0.208 4.142 4.350 0.001 0.000 0.194 123 E C 2.058 178.786 176.600 0.215 0.000 0.988 123 E CA 1.885 58.451 56.400 0.276 0.000 0.811 123 E CB -0.087 29.730 29.700 0.194 0.000 0.746 123 E HN 0.873 nan 8.360 nan 0.000 0.466 124 S N -0.778 114.906 115.700 -0.028 0.000 2.555 124 S HA -0.104 4.366 4.470 0.001 0.000 0.230 124 S C 1.371 175.824 174.600 -0.245 0.000 0.978 124 S CA 0.240 58.365 58.200 -0.125 0.000 0.934 124 S CB -0.399 62.685 63.200 -0.194 0.000 0.766 124 S HN 0.322 nan 8.310 nan 0.000 0.533 125 Y N 1.136 121.249 120.300 -0.312 0.000 2.421 125 Y HA 0.275 4.825 4.550 0.000 0.000 0.292 125 Y C 0.409 175.902 175.900 -0.678 0.000 1.136 125 Y CA -0.494 57.238 58.100 -0.615 0.000 1.255 125 Y CB -0.429 37.437 38.460 -0.990 0.000 0.991 125 Y HN 0.246 nan 8.280 nan 0.000 0.552 126 F N -0.864 119.138 119.950 0.086 0.000 2.408 126 F HA 0.254 4.781 4.527 0.001 0.000 0.344 126 F C 1.405 177.197 175.800 -0.013 0.000 1.112 126 F CA -0.634 57.382 58.000 0.026 0.000 1.096 126 F CB 1.179 40.232 39.000 0.088 0.000 1.129 126 F HN -0.292 nan 8.300 nan 0.000 0.486 127 T N 0.342 114.881 114.554 -0.024 0.000 2.896 127 T HA -0.073 4.278 4.350 0.001 0.000 0.263 127 T C 0.248 175.117 174.700 0.282 0.000 1.050 127 T CA 1.037 63.133 62.100 -0.006 0.000 1.140 127 T CB -0.087 68.597 68.868 -0.307 0.000 0.877 127 T HN 0.588 nan 8.240 nan 0.000 0.457 128 E N -0.221 120.251 120.200 0.453 0.000 2.335 128 E HA 0.463 4.814 4.350 0.001 0.000 0.280 128 E C -1.849 175.060 176.600 0.516 0.000 0.918 128 E CA -0.493 56.243 56.400 0.561 0.000 0.765 128 E CB 1.476 31.584 29.700 0.680 0.000 1.218 128 E HN 0.147 nan 8.360 nan 0.000 0.425 129 I N 5.256 126.071 120.570 0.408 0.000 2.389 129 I HA 0.340 4.510 4.170 0.001 0.000 0.288 129 I C -0.712 175.585 176.117 0.299 0.000 0.999 129 I CA -0.701 60.728 61.300 0.215 0.000 1.129 129 I CB 1.149 39.064 38.000 -0.142 0.000 1.288 129 I HN 0.349 nan 8.210 nan 0.000 0.444 130 L N 6.354 127.768 121.223 0.317 0.000 2.313 130 L HA 0.573 4.913 4.340 0.001 0.000 0.283 130 L C 0.433 177.536 176.870 0.388 0.000 1.013 130 L CA -0.353 54.735 54.840 0.413 0.000 0.816 130 L CB 1.845 44.191 42.059 0.478 0.000 1.236 130 L HN 0.653 nan 8.230 nan 0.000 0.419 131 T N -2.256 112.489 114.554 0.320 0.000 2.804 131 T HA 0.223 4.574 4.350 0.001 0.000 0.272 131 T C 1.127 175.957 174.700 0.216 0.000 0.986 131 T CA 0.064 62.277 62.100 0.188 0.000 0.999 131 T CB 1.406 70.366 68.868 0.153 0.000 1.307 131 T HN 0.524 nan 8.240 nan 0.000 0.586 132 S N -0.268 115.494 115.700 0.103 0.000 2.507 132 S HA -0.092 4.378 4.470 0.001 0.000 0.235 132 S C 1.483 176.145 174.600 0.103 0.000 0.988 132 S CA 0.347 58.605 58.200 0.097 0.000 0.944 132 S CB -0.564 62.656 63.200 0.033 0.000 0.762 132 S HN 0.637 nan 8.310 nan 0.000 0.526 133 Q N 1.608 121.475 119.800 0.112 0.000 2.444 133 Q HA 0.123 4.464 4.340 0.001 0.000 0.206 133 Q C 2.087 178.118 176.000 0.053 0.000 0.948 133 Q CA 0.891 56.742 55.803 0.080 0.000 0.946 133 Q CB -0.244 28.552 28.738 0.097 0.000 1.027 133 Q HN 0.862 nan 8.270 nan 0.000 0.513 134 S N -1.112 114.641 115.700 0.088 0.000 2.436 134 S HA 0.078 4.548 4.470 0.001 0.000 0.228 134 S C 1.606 176.033 174.600 -0.289 0.000 1.014 134 S CA 0.901 59.097 58.200 -0.007 0.000 0.950 134 S CB 0.092 63.418 63.200 0.210 0.000 0.784 134 S HN 0.438 nan 8.310 nan 0.000 0.504 135 G N 0.078 108.764 108.800 -0.190 0.000 2.194 135 G HA2 -0.196 3.764 3.960 0.001 0.000 0.236 135 G HA3 -0.196 3.764 3.960 0.001 0.000 0.236 135 G C -0.088 174.658 174.900 -0.258 0.000 0.987 135 G CA -0.052 44.892 45.100 -0.259 0.000 0.635 135 G HN 0.455 nan 8.290 nan 0.000 0.520 136 F N 0.949 120.915 119.950 0.028 0.000 2.410 136 F HA 0.573 5.100 4.527 0.001 0.000 0.334 136 F C 1.277 177.141 175.800 0.107 0.000 1.134 136 F CA -0.789 57.232 58.000 0.036 0.000 1.227 136 F CB 0.924 39.901 39.000 -0.037 0.000 1.194 136 F HN -0.012 nan 8.300 nan 0.000 0.571 137 V N 2.907 123.011 119.914 0.317 0.000 2.740 137 V HA 0.077 4.197 4.120 0.001 0.000 0.303 137 V C 0.767 177.018 176.094 0.261 0.000 1.054 137 V CA -0.659 61.772 62.300 0.218 0.000 1.106 137 V CB 0.410 32.324 31.823 0.151 0.000 0.957 137 V HN 0.596 nan 8.190 nan 0.000 0.486 138 R N 2.535 123.137 120.500 0.171 0.000 2.756 138 R HA 0.073 4.414 4.340 0.001 0.000 0.264 138 R C 0.326 176.651 176.300 0.043 0.000 1.026 138 R CA -0.022 56.132 56.100 0.089 0.000 1.121 138 R CB 0.279 30.595 30.300 0.025 0.000 0.999 138 R HN 0.625 nan 8.270 nan 0.000 0.449 139 K N 3.236 123.561 120.400 -0.125 0.000 2.469 139 K HA -0.018 4.302 4.320 0.001 0.000 0.274 139 K C -1.534 175.027 176.600 -0.065 0.000 0.983 139 K CA -0.751 55.401 56.287 -0.224 0.000 0.974 139 K CB 0.366 32.562 32.500 -0.507 0.000 0.913 139 K HN 0.443 nan 8.250 nan 0.000 0.493 140 P HA -0.021 nan 4.420 nan 0.000 0.255 140 P C -0.152 177.293 177.300 0.242 0.000 1.301 140 P CA 0.074 63.254 63.100 0.134 0.000 0.817 140 P CB 0.374 32.128 31.700 0.090 0.000 1.259 141 S N 2.873 118.677 115.700 0.173 0.000 2.563 141 S HA 0.061 4.532 4.470 0.001 0.000 0.294 141 S C -0.926 173.843 174.600 0.281 0.000 1.279 141 S CA -0.868 57.435 58.200 0.172 0.000 1.069 141 S CB 0.237 63.520 63.200 0.137 0.000 0.828 141 S HN 0.095 nan 8.310 nan 0.000 0.497 142 P HA 0.009 nan 4.420 nan 0.000 0.229 142 P C 0.660 177.937 177.300 -0.039 0.000 1.160 142 P CA 0.596 63.698 63.100 0.003 0.000 0.777 142 P CB 0.145 31.789 31.700 -0.093 0.000 0.814 143 E N 1.042 121.229 120.200 -0.022 0.000 2.097 143 E HA -0.163 4.188 4.350 0.001 0.000 0.196 143 E C 2.299 178.554 176.600 -0.576 0.000 1.000 143 E CA 1.871 58.188 56.400 -0.138 0.000 0.804 143 E CB -1.076 28.662 29.700 0.063 0.000 0.740 143 E HN 0.235 nan 8.360 nan 0.000 0.454 144 A N 0.780 123.108 122.820 -0.820 0.000 1.930 144 A HA -0.044 4.277 4.320 0.001 0.000 0.217 144 A C 2.333 179.592 177.584 -0.542 0.000 1.175 144 A CA 1.707 52.931 52.037 -1.356 0.000 0.627 144 A CB -0.704 17.308 19.000 -1.646 0.000 0.815 144 A HN 0.294 nan 8.150 nan 0.000 0.443 145 A N -0.856 121.805 122.820 -0.266 0.000 1.897 145 A HA -0.035 4.285 4.320 0.001 0.000 0.215 145 A C 2.289 179.736 177.584 -0.227 0.000 1.181 145 A CA 2.147 54.035 52.037 -0.249 0.000 0.620 145 A CB -1.275 17.410 19.000 -0.524 0.000 0.821 145 A HN 0.421 nan 8.150 nan 0.000 0.443 146 T N -0.979 113.450 114.554 -0.209 0.000 2.665 146 T HA -0.246 4.105 4.350 0.001 0.000 0.268 146 T C 1.791 176.439 174.700 -0.086 0.000 1.035 146 T CA 1.847 63.870 62.100 -0.130 0.000 1.151 146 T CB -0.552 68.264 68.868 -0.087 0.000 0.862 146 T HN 0.621 nan 8.240 nan 0.000 0.438 147 Y N 1.981 122.152 120.300 -0.213 0.000 2.128 147 Y HA -0.118 4.432 4.550 0.001 0.000 0.284 147 Y C 2.008 177.856 175.900 -0.087 0.000 1.154 147 Y CA 1.114 59.144 58.100 -0.117 0.000 1.149 147 Y CB -0.674 37.730 38.460 -0.093 0.000 0.976 147 Y HN 0.132 nan 8.280 nan 0.000 0.505 148 L N -0.406 120.600 121.223 -0.362 0.000 2.046 148 L HA -0.242 4.098 4.340 0.001 0.000 0.208 148 L C 2.584 179.308 176.870 -0.243 0.000 1.077 148 L CA 1.367 55.959 54.840 -0.413 0.000 0.747 148 L CB -0.702 41.086 42.059 -0.452 0.000 0.896 148 L HN 0.316 nan 8.230 nan 0.000 0.432 149 L N -0.393 120.718 121.223 -0.188 0.000 2.012 149 L HA -0.262 4.079 4.340 0.001 0.000 0.210 149 L C 2.140 178.957 176.870 -0.089 0.000 1.073 149 L CA 1.350 56.124 54.840 -0.109 0.000 0.748 149 L CB -0.532 41.468 42.059 -0.099 0.000 0.891 149 L HN 0.303 nan 8.230 nan 0.000 0.431 150 D N -0.779 119.546 120.400 -0.126 0.000 2.183 150 D HA -0.121 4.519 4.640 0.001 0.000 0.205 150 D C 2.045 178.247 176.300 -0.163 0.000 0.962 150 D CA 0.713 54.650 54.000 -0.105 0.000 0.849 150 D CB 0.032 40.792 40.800 -0.066 0.000 0.978 150 D HN 0.185 nan 8.370 nan 0.000 0.488 151 K N -0.024 120.188 120.400 -0.314 0.000 2.026 151 K HA -0.155 4.166 4.320 0.001 0.000 0.208 151 K C 1.166 177.466 176.600 -0.500 0.000 1.048 151 K CA 1.188 57.184 56.287 -0.484 0.000 0.929 151 K CB -0.108 31.871 32.500 -0.869 0.000 0.713 151 K HN 0.161 nan 8.250 nan 0.000 0.439 152 Y N 1.008 121.206 120.300 -0.171 0.000 2.466 152 Y HA 0.161 4.712 4.550 0.001 0.000 0.272 152 Y C -0.067 175.810 175.900 -0.039 0.000 1.169 152 Y CA -0.223 57.840 58.100 -0.063 0.000 1.285 152 Y CB 0.522 38.977 38.460 -0.007 0.000 1.078 152 Y HN 0.083 nan 8.280 nan 0.000 0.523 153 Q N 0.466 120.280 119.800 0.024 0.000 2.452 153 Q HA -0.200 4.141 4.340 0.001 0.000 0.318 153 Q C -0.887 175.136 176.000 0.039 0.000 1.386 153 Q CA 0.646 56.457 55.803 0.014 0.000 0.872 153 Q CB -1.912 26.830 28.738 0.007 0.000 1.151 153 Q HN 0.557 nan 8.270 nan 0.000 0.417 154 L N 0.498 121.745 121.223 0.039 0.000 2.357 154 L HA 0.364 4.705 4.340 0.001 0.000 0.273 154 L C 1.202 178.078 176.870 0.011 0.000 1.080 154 L CA -0.489 54.375 54.840 0.040 0.000 0.803 154 L CB 0.739 42.827 42.059 0.050 0.000 1.174 154 L HN 0.136 nan 8.230 nan 0.000 0.443 155 N N 0.692 119.401 118.700 0.015 0.000 2.470 155 N HA 0.036 4.777 4.740 0.001 0.000 0.268 155 N C 0.479 175.981 175.510 -0.014 0.000 1.136 155 N CA -0.013 53.038 53.050 0.002 0.000 0.961 155 N CB 1.556 40.050 38.487 0.013 0.000 1.067 155 N HN 0.593 nan 8.380 nan 0.000 0.468 156 S N 2.722 118.404 115.700 -0.030 0.000 2.382 156 S HA -0.104 4.366 4.470 0.001 0.000 0.228 156 S C 0.752 175.304 174.600 -0.080 0.000 1.027 156 S CA 0.852 59.020 58.200 -0.053 0.000 0.991 156 S CB 0.023 63.193 63.200 -0.051 0.000 0.823 156 S HN 0.642 nan 8.310 nan 0.000 0.469 157 D N 1.170 121.534 120.400 -0.060 0.000 2.348 157 D HA 0.050 4.690 4.640 0.001 0.000 0.216 157 D C 0.898 177.134 176.300 -0.107 0.000 0.970 157 D CA 0.557 54.510 54.000 -0.080 0.000 0.889 157 D CB -0.278 40.506 40.800 -0.027 0.000 0.912 157 D HN 0.185 nan 8.370 nan 0.000 0.524 158 N N -0.761 117.911 118.700 -0.047 0.000 2.235 158 N HA 0.062 4.803 4.740 0.001 0.000 0.209 158 N C -0.859 174.692 175.510 0.068 0.000 1.122 158 N CA 0.175 53.264 53.050 0.065 0.000 0.845 158 N CB 0.776 39.317 38.487 0.091 0.000 1.004 158 N HN -0.117 nan 8.380 nan 0.000 0.499 159 T N 0.068 114.542 114.554 -0.133 0.000 2.824 159 T HA 0.420 4.771 4.350 0.001 0.000 0.282 159 T C -1.149 173.426 174.700 -0.210 0.000 0.993 159 T CA -0.308 61.787 62.100 -0.007 0.000 0.967 159 T CB 1.137 70.013 68.868 0.014 0.000 0.960 159 T HN -0.089 nan 8.240 nan 0.000 0.441 160 Y N 1.346 121.767 120.300 0.202 0.000 2.338 160 Y HA 0.435 4.985 4.550 0.001 0.000 0.333 160 Y C -0.532 175.421 175.900 0.089 0.000 0.968 160 Y CA -1.350 56.833 58.100 0.139 0.000 1.123 160 Y CB 1.074 39.593 38.460 0.098 0.000 1.165 160 Y HN 0.637 nan 8.280 nan 0.000 0.452 161 Y N 4.692 125.059 120.300 0.112 0.000 2.365 161 Y HA 0.517 5.068 4.550 0.001 0.000 0.340 161 Y C -0.422 175.486 175.900 0.015 0.000 1.016 161 Y CA -0.973 57.191 58.100 0.106 0.000 1.196 161 Y CB 0.371 38.955 38.460 0.206 0.000 1.167 161 Y HN 0.472 nan 8.280 nan 0.000 0.509 162 I N 6.408 126.560 120.570 -0.696 0.000 2.339 162 I HA 0.670 4.841 4.170 0.001 0.000 0.290 162 I C 0.442 176.298 176.117 -0.436 0.000 0.994 162 I CA -0.383 60.565 61.300 -0.587 0.000 1.191 162 I CB 1.184 38.593 38.000 -0.985 0.000 1.343 162 I HN 0.751 nan 8.210 nan 0.000 0.458 163 G N 4.050 112.772 108.800 -0.130 0.000 2.682 163 G HA2 0.354 4.314 3.960 0.001 0.000 0.303 163 G HA3 0.354 4.314 3.960 0.001 0.000 0.303 163 G C -0.727 174.297 174.900 0.207 0.000 1.341 163 G CA -0.323 44.828 45.100 0.085 0.000 0.784 163 G HN 0.600 nan 8.290 nan 0.000 0.497 164 D N -1.527 119.040 120.400 0.279 0.000 2.514 164 D HA 0.149 4.790 4.640 0.001 0.000 0.225 164 D C 0.709 177.151 176.300 0.235 0.000 1.159 164 D CA -0.019 54.194 54.000 0.356 0.000 0.823 164 D CB 1.090 42.091 40.800 0.336 0.000 1.097 164 D HN 0.275 nan 8.370 nan 0.000 0.519 165 R N -0.256 120.356 120.500 0.187 0.000 2.923 165 R HA 0.473 4.814 4.340 0.001 0.000 0.252 165 R C 0.741 177.114 176.300 0.121 0.000 1.130 165 R CA -0.552 55.627 56.100 0.131 0.000 1.043 165 R CB 1.239 31.593 30.300 0.091 0.000 1.205 165 R HN -0.228 nan 8.270 nan 0.000 0.495 166 T N 1.366 115.966 114.554 0.077 0.000 2.867 166 T HA -0.107 4.243 4.350 0.001 0.000 0.268 166 T C 1.724 176.464 174.700 0.066 0.000 1.057 166 T CA 1.336 63.475 62.100 0.065 0.000 1.136 166 T CB -0.155 68.731 68.868 0.028 0.000 0.874 166 T HN 0.560 nan 8.240 nan 0.000 0.466 167 L N 0.166 121.422 121.223 0.054 0.000 2.275 167 L HA 0.021 4.362 4.340 0.001 0.000 0.215 167 L C 1.716 178.646 176.870 0.100 0.000 1.119 167 L CA 1.514 56.382 54.840 0.046 0.000 0.790 167 L CB -0.509 41.551 42.059 0.002 0.000 0.919 167 L HN -0.047 nan 8.230 nan 0.000 0.443 168 D N 0.715 121.216 120.400 0.168 0.000 2.123 168 D HA -0.111 4.529 4.640 0.001 0.000 0.200 168 D C 2.479 178.967 176.300 0.314 0.000 0.976 168 D CA 1.661 55.854 54.000 0.322 0.000 0.831 168 D CB -0.164 40.903 40.800 0.445 0.000 0.974 168 D HN 0.361 nan 8.370 nan 0.000 0.469 169 V N 1.390 121.435 119.914 0.219 0.000 2.343 169 V HA -0.231 3.889 4.120 0.001 0.000 0.247 169 V C 2.313 178.429 176.094 0.036 0.000 1.051 169 V CA 1.659 64.064 62.300 0.176 0.000 1.036 169 V CB -0.565 31.353 31.823 0.159 0.000 0.654 169 V HN 0.129 nan 8.190 nan 0.000 0.451 170 E N -0.493 119.719 120.200 0.020 0.000 2.077 170 E HA -0.230 4.120 4.350 0.001 0.000 0.193 170 E C 1.987 178.572 176.600 -0.026 0.000 0.989 170 E CA 1.531 57.901 56.400 -0.051 0.000 0.800 170 E CB -0.268 29.427 29.700 -0.007 0.000 0.746 170 E HN 0.587 nan 8.360 nan 0.000 0.452 171 F N 1.373 121.250 119.950 -0.122 0.000 2.095 171 F HA -0.222 4.305 4.527 0.001 0.000 0.298 171 F C 2.096 177.798 175.800 -0.165 0.000 1.104 171 F CA 1.562 59.461 58.000 -0.169 0.000 1.232 171 F CB -0.652 38.176 39.000 -0.287 0.000 0.987 171 F HN -0.023 nan 8.300 nan 0.000 0.475 172 A N -0.169 122.541 122.820 -0.182 0.000 1.902 172 A HA -0.255 4.066 4.320 0.001 0.000 0.217 172 A C 2.283 179.725 177.584 -0.238 0.000 1.181 172 A CA 1.746 53.671 52.037 -0.187 0.000 0.623 172 A CB -1.091 17.998 19.000 0.148 0.000 0.818 172 A HN 0.614 nan 8.150 nan 0.000 0.443 173 Q N -0.365 119.163 119.800 -0.452 0.000 2.050 173 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 173 Q C 1.692 177.475 176.000 -0.362 0.000 0.980 173 Q CA 1.766 57.116 55.803 -0.757 0.000 0.840 173 Q CB -0.178 27.911 28.738 -1.081 0.000 0.898 173 Q HN 0.635 nan 8.270 nan 0.000 0.424 174 N N -0.095 118.443 118.700 -0.270 0.000 2.205 174 N HA -0.097 4.644 4.740 0.001 0.000 0.186 174 N C 1.611 177.008 175.510 -0.189 0.000 1.015 174 N CA 1.470 54.415 53.050 -0.175 0.000 0.862 174 N CB -0.198 38.233 38.487 -0.093 0.000 0.986 174 N HN 0.134 nan 8.380 nan 0.000 0.429 175 S N -1.026 114.500 115.700 -0.291 0.000 2.470 175 S HA 0.173 4.644 4.470 0.001 0.000 0.225 175 S C 1.346 175.834 174.600 -0.188 0.000 1.006 175 S CA 0.619 58.637 58.200 -0.302 0.000 0.934 175 S CB 0.146 63.037 63.200 -0.517 0.000 0.778 175 S HN 0.568 nan 8.310 nan 0.000 0.517 176 G N 2.024 110.742 108.800 -0.136 0.000 2.149 176 G HA2 -0.234 3.727 3.960 0.001 0.000 0.235 176 G HA3 -0.234 3.727 3.960 0.001 0.000 0.235 176 G C 0.070 174.958 174.900 -0.020 0.000 1.018 176 G CA 0.479 45.552 45.100 -0.045 0.000 0.728 176 G HN 0.642 nan 8.290 nan 0.000 0.508 177 I N -4.211 116.341 120.570 -0.030 0.000 3.133 177 I HA 0.804 4.975 4.170 0.001 0.000 0.311 177 I C 0.133 176.279 176.117 0.047 0.000 1.072 177 I CA -1.544 59.730 61.300 -0.044 0.000 1.015 177 I CB 1.230 39.172 38.000 -0.097 0.000 1.233 177 I HN -0.098 nan 8.210 nan 0.000 0.473 178 Q N 1.609 121.349 119.800 -0.101 0.000 2.312 178 Q HA 0.336 4.676 4.340 0.001 0.000 0.236 178 Q C -0.581 175.509 176.000 0.150 0.000 0.965 178 Q CA -0.182 55.583 55.803 -0.064 0.000 0.894 178 Q CB 1.498 29.950 28.738 -0.477 0.000 1.225 178 Q HN 0.715 nan 8.270 nan 0.000 0.478 179 S N 1.184 117.057 115.700 0.288 0.000 2.561 179 S HA 0.620 5.090 4.470 0.001 0.000 0.303 179 S C -0.798 173.978 174.600 0.293 0.000 1.110 179 S CA -0.691 57.696 58.200 0.311 0.000 1.034 179 S CB 0.415 63.833 63.200 0.363 0.000 1.010 179 S HN 0.453 nan 8.310 nan 0.000 0.482 180 I N 5.157 125.810 120.570 0.138 0.000 2.330 180 I HA 0.472 4.642 4.170 0.001 0.000 0.289 180 I C 0.051 176.105 176.117 -0.106 0.000 1.001 180 I CA -0.621 60.663 61.300 -0.026 0.000 1.193 180 I CB 1.329 39.190 38.000 -0.232 0.000 1.345 180 I HN 0.553 nan 8.210 nan 0.000 0.461 181 N N 4.242 122.880 118.700 -0.102 0.000 2.329 181 N HA 0.338 5.079 4.740 0.001 0.000 0.282 181 N C 0.146 175.553 175.510 -0.172 0.000 1.198 181 N CA -0.510 52.482 53.050 -0.097 0.000 0.790 181 N CB 1.855 40.385 38.487 0.071 0.000 1.579 181 N HN 0.267 nan 8.380 nan 0.000 0.475 182 F N 0.646 120.627 119.950 0.051 0.000 2.365 182 F HA 0.136 4.664 4.527 0.000 0.000 0.300 182 F C 1.077 176.903 175.800 0.044 0.000 1.090 182 F CA 0.635 58.660 58.000 0.042 0.000 1.408 182 F CB 0.107 39.133 39.000 0.044 0.000 1.060 182 F HN 0.199 nan 8.300 nan 0.000 0.534 183 L N -0.333 121.010 121.223 0.200 0.000 2.357 183 L HA 0.262 4.602 4.340 0.001 0.000 0.273 183 L C 0.594 177.517 176.870 0.089 0.000 1.080 183 L CA -0.545 54.377 54.840 0.136 0.000 0.803 183 L CB 0.990 43.125 42.059 0.126 0.000 1.174 183 L HN -0.292 nan 8.230 nan 0.000 0.443 184 E N 1.040 121.281 120.200 0.068 0.000 2.390 184 E HA 0.337 4.687 4.350 0.001 0.000 0.261 184 E C -0.466 176.163 176.600 0.050 0.000 1.076 184 E CA -0.186 56.240 56.400 0.044 0.000 0.905 184 E CB 1.827 31.545 29.700 0.030 0.000 0.984 184 E HN 0.618 nan 8.360 nan 0.000 0.427 185 S N 0.198 115.924 115.700 0.043 0.000 2.541 185 S HA 0.272 4.743 4.470 0.001 0.000 0.271 185 S C 0.876 175.507 174.600 0.052 0.000 1.133 185 S CA 0.084 58.323 58.200 0.065 0.000 0.876 185 S CB 1.778 65.048 63.200 0.118 0.000 1.105 185 S HN 0.746 nan 8.310 nan 0.000 0.470 186 T N 2.191 116.782 114.554 0.061 0.000 2.977 186 T HA -0.075 4.275 4.350 0.001 0.000 0.271 186 T C 0.580 175.341 174.700 0.102 0.000 1.105 186 T CA 0.928 63.062 62.100 0.055 0.000 1.116 186 T CB -0.572 68.323 68.868 0.046 0.000 0.878 186 T HN 0.549 nan 8.240 nan 0.000 0.509 187 Y N 2.890 123.177 120.300 -0.023 0.000 2.650 187 Y HA 0.259 4.810 4.550 0.001 0.000 0.331 187 Y C 1.489 177.356 175.900 -0.055 0.000 1.165 187 Y CA -0.492 57.590 58.100 -0.030 0.000 1.473 187 Y CB 0.536 38.987 38.460 -0.015 0.000 1.224 187 Y HN 0.168 nan 8.280 nan 0.000 0.533 188 E N 3.320 123.377 120.200 -0.238 0.000 2.204 188 E HA -0.094 4.257 4.350 0.001 0.000 0.195 188 E C 1.800 178.017 176.600 -0.640 0.000 0.990 188 E CA 1.196 57.386 56.400 -0.350 0.000 0.821 188 E CB -0.629 28.963 29.700 -0.179 0.000 0.750 188 E HN 0.982 nan 8.360 nan 0.000 0.477 189 G N 0.108 108.119 108.800 -1.315 0.000 3.181 189 G HA2 0.036 3.997 3.960 0.001 0.000 0.219 189 G HA3 0.036 3.997 3.960 0.001 0.000 0.219 189 G C 0.433 174.923 174.900 -0.683 0.000 1.182 189 G CA -0.028 44.466 45.100 -1.009 0.000 0.791 189 G HN 0.364 nan 8.290 nan 0.000 0.537 190 N N 0.592 118.931 118.700 -0.601 0.000 2.498 190 N HA 0.233 4.974 4.740 0.001 0.000 0.287 190 N C -0.766 174.531 175.510 -0.354 0.000 1.097 190 N CA -0.436 52.491 53.050 -0.205 0.000 0.973 190 N CB 0.420 38.892 38.487 -0.026 0.000 1.153 190 N HN 0.187 nan 8.380 nan 0.000 0.472 191 H N 2.401 121.445 119.070 -0.042 0.000 2.887 191 H HA 0.204 4.760 4.556 0.001 0.000 0.300 191 H C -0.271 175.006 175.328 -0.084 0.000 1.038 191 H CA -0.693 55.314 56.048 -0.068 0.000 1.352 191 H CB 0.969 30.689 29.762 -0.071 0.000 1.473 191 H HN 0.343 nan 8.280 nan 0.000 0.503 192 R N 3.697 124.199 120.500 0.003 0.000 2.491 192 R HA 0.217 4.558 4.340 0.001 0.000 0.283 192 R C -0.286 175.985 176.300 -0.050 0.000 1.072 192 R CA -0.153 55.936 56.100 -0.018 0.000 1.048 192 R CB 0.241 30.541 30.300 0.001 0.000 0.983 192 R HN 0.699 nan 8.270 nan 0.000 0.450 193 I N 0.084 120.586 120.570 -0.112 0.000 2.892 193 I HA 0.319 4.490 4.170 0.001 0.000 0.306 193 I C 0.394 176.532 176.117 0.035 0.000 1.078 193 I CA -0.847 60.378 61.300 -0.125 0.000 1.032 193 I CB 2.457 40.286 38.000 -0.285 0.000 1.229 193 I HN 0.498 nan 8.210 nan 0.000 0.435 194 Q N 2.029 121.899 119.800 0.116 0.000 2.402 194 Q HA 0.468 4.809 4.340 0.001 0.000 0.231 194 Q C 0.337 176.557 176.000 0.367 0.000 0.888 194 Q CA 0.275 56.228 55.803 0.250 0.000 0.938 194 Q CB 1.186 29.996 28.738 0.120 0.000 1.086 194 Q HN 0.861 nan 8.270 nan 0.000 0.543 195 A N -0.419 122.565 122.820 0.273 0.000 2.532 195 A HA 0.430 4.751 4.320 0.001 0.000 0.290 195 A C -0.117 177.584 177.584 0.195 0.000 1.143 195 A CA -0.489 51.724 52.037 0.294 0.000 0.728 195 A CB 0.665 19.740 19.000 0.125 0.000 1.317 195 A HN 0.096 nan 8.150 nan 0.000 0.414 196 L N 0.578 121.928 121.223 0.212 0.000 2.201 196 L HA -0.030 4.310 4.340 0.001 0.000 0.212 196 L C 2.784 179.666 176.870 0.021 0.000 1.105 196 L CA 2.334 57.246 54.840 0.120 0.000 0.775 196 L CB -0.703 41.462 42.059 0.178 0.000 0.913 196 L HN 0.858 nan 8.230 nan 0.000 0.440 197 A N -0.758 122.066 122.820 0.007 0.000 2.125 197 A HA -0.173 4.148 4.320 0.001 0.000 0.219 197 A C 1.793 179.309 177.584 -0.112 0.000 1.156 197 A CA 1.469 53.469 52.037 -0.061 0.000 0.671 197 A CB -0.473 18.503 19.000 -0.039 0.000 0.794 197 A HN 0.372 nan 8.150 nan 0.000 0.459 198 D N -0.119 120.231 120.400 -0.083 0.000 2.312 198 D HA -0.025 4.616 4.640 0.001 0.000 0.211 198 D C 1.680 177.883 176.300 -0.161 0.000 0.964 198 D CA 0.536 54.470 54.000 -0.109 0.000 0.877 198 D CB -0.173 40.581 40.800 -0.076 0.000 0.924 198 D HN 0.556 nan 8.370 nan 0.000 0.515 199 I N 1.245 121.709 120.570 -0.177 0.000 2.163 199 I HA -0.277 3.893 4.170 0.001 0.000 0.240 199 I C 2.554 178.540 176.117 -0.218 0.000 1.081 199 I CA 1.221 62.418 61.300 -0.171 0.000 1.353 199 I CB -0.341 37.579 38.000 -0.134 0.000 1.054 199 I HN 0.001 nan 8.210 nan 0.000 0.407 200 S N 0.943 116.284 115.700 -0.598 0.000 2.402 200 S HA -0.272 4.199 4.470 0.001 0.000 0.233 200 S C 2.108 176.477 174.600 -0.386 0.000 1.030 200 S CA 1.240 58.781 58.200 -1.099 0.000 1.003 200 S CB -0.605 61.626 63.200 -1.614 0.000 0.813 200 S HN 0.353 nan 8.310 nan 0.000 0.477 201 R N 0.733 121.077 120.500 -0.261 0.000 2.091 201 R HA 0.099 4.440 4.340 0.001 0.000 0.238 201 R C 2.305 178.520 176.300 -0.141 0.000 1.136 201 R CA 1.771 57.780 56.100 -0.151 0.000 0.959 201 R CB -0.609 29.611 30.300 -0.132 0.000 0.856 201 R HN 0.505 nan 8.270 nan 0.000 0.437 202 I N -0.363 120.079 120.570 -0.213 0.000 2.315 202 I HA -0.302 3.869 4.170 0.001 0.000 0.251 202 I C 1.138 176.916 176.117 -0.566 0.000 1.125 202 I CA 1.524 62.557 61.300 -0.445 0.000 1.392 202 I CB -0.115 37.449 38.000 -0.728 0.000 1.065 202 I HN 0.146 nan 8.210 nan 0.000 0.424 203 F N 0.236 120.159 119.950 -0.046 0.000 2.721 203 F HA 0.105 4.632 4.527 0.001 0.000 0.301 203 F C 1.244 177.082 175.800 0.064 0.000 1.096 203 F CA -0.439 57.589 58.000 0.046 0.000 1.308 203 F CB 0.031 39.139 39.000 0.178 0.000 1.086 203 F HN 0.038 nan 8.300 nan 0.000 0.587 204 E N 1.183 121.468 120.200 0.141 0.000 2.129 204 E HA 0.292 4.643 4.350 0.001 0.000 0.283 204 E C -0.209 176.422 176.600 0.053 0.000 1.080 204 E CA -0.033 56.430 56.400 0.104 0.000 0.867 204 E CB 1.201 30.927 29.700 0.043 0.000 1.056 204 E HN 0.032 nan 8.360 nan 0.000 0.404 205 T N 0.000 114.594 114.554 0.066 0.000 3.816 205 T HA 0.000 4.351 4.350 0.001 0.000 0.228 205 T CA 0.000 62.124 62.100 0.040 0.000 1.349 205 T CB 0.000 68.889 68.868 0.036 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658