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 2sas_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLNDFQKQKI KFTFDFFLDM NHDGSIQDND FEDMMTRYKE VNKGSLSDAD DATA SEQUENCE YKSMQASLED EWRDLKGRAD INKDDVVSWE EYLAMWEKTI ATCKSVADLP DATA SEQUENCE AWCQNRIPFL FKGMDVSGDG IVDLEEFQNY cKNFQLQcAD VPAVYNVITD DATA SEQUENCE GGKVTFDLNR YKELYYRLLT SPAADAGNTL MGQKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 L N 1.392 122.627 121.223 0.020 0.000 2.330 2 L HA 0.553 4.897 4.340 0.007 0.000 0.271 2 L C 0.283 177.175 176.870 0.036 0.000 1.013 2 L CA -0.906 53.949 54.840 0.024 0.000 0.816 2 L CB 1.718 43.787 42.059 0.016 0.000 1.287 2 L HN 0.863 nan 8.230 nan 0.000 0.435 3 N N 0.022 118.752 118.700 0.049 0.000 2.418 3 N HA 0.123 4.867 4.740 0.007 0.000 0.283 3 N C 0.308 175.867 175.510 0.081 0.000 1.267 3 N CA -0.373 52.717 53.050 0.067 0.000 0.975 3 N CB 0.224 38.759 38.487 0.079 0.000 1.167 3 N HN 0.446 nan 8.380 nan 0.000 0.581 4 D N -0.635 119.823 120.400 0.097 0.000 2.103 4 D HA -0.169 4.475 4.640 0.007 0.000 0.190 4 D C 1.438 177.813 176.300 0.125 0.000 0.997 4 D CA 1.215 55.278 54.000 0.105 0.000 0.833 4 D CB -0.557 40.303 40.800 0.098 0.000 0.961 4 D HN 0.483 nan 8.370 nan 0.000 0.447 5 F N 1.674 121.622 119.950 -0.003 0.000 2.063 5 F HA -0.266 4.265 4.527 0.006 0.000 0.298 5 F C 2.394 178.176 175.800 -0.030 0.000 1.109 5 F CA 1.778 59.763 58.000 -0.024 0.000 1.212 5 F CB -0.540 38.437 39.000 -0.039 0.000 0.973 5 F HN -0.006 nan 8.300 nan 0.000 0.480 6 Q N -0.104 119.630 119.800 -0.110 0.000 2.061 6 Q HA -0.253 4.091 4.340 0.007 0.000 0.204 6 Q C 2.206 178.102 176.000 -0.174 0.000 0.984 6 Q CA 2.139 57.809 55.803 -0.223 0.000 0.846 6 Q CB -0.279 28.413 28.738 -0.076 0.000 0.902 6 Q HN 0.425 nan 8.270 nan 0.000 0.421 7 K N 0.429 120.809 120.400 -0.033 0.000 2.211 7 K HA -0.176 4.148 4.320 0.007 0.000 0.203 7 K C 2.066 178.733 176.600 0.112 0.000 1.050 7 K CA 0.940 57.284 56.287 0.095 0.000 0.945 7 K CB -0.005 32.589 32.500 0.156 0.000 0.732 7 K HN 0.197 nan 8.250 nan 0.000 0.451 8 Q N 1.212 121.003 119.800 -0.016 0.000 2.046 8 Q HA -0.173 4.171 4.340 0.007 0.000 0.200 8 Q C 1.465 177.417 176.000 -0.080 0.000 0.975 8 Q CA 1.600 57.378 55.803 -0.041 0.000 0.836 8 Q CB 0.194 28.896 28.738 -0.060 0.000 0.896 8 Q HN 0.223 nan 8.270 nan 0.000 0.428 9 K N -0.108 120.143 120.400 -0.247 0.000 2.103 9 K HA -0.049 4.275 4.320 0.007 0.000 0.204 9 K C 2.047 178.592 176.600 -0.092 0.000 1.052 9 K CA 0.962 57.080 56.287 -0.281 0.000 0.945 9 K CB 0.008 32.188 32.500 -0.532 0.000 0.722 9 K HN 0.225 nan 8.250 nan 0.000 0.443 10 I N 1.443 121.989 120.570 -0.039 0.000 2.226 10 I HA -0.261 3.913 4.170 0.007 0.000 0.245 10 I C 2.427 178.835 176.117 0.485 0.000 1.100 10 I CA 1.002 62.390 61.300 0.146 0.000 1.374 10 I CB -0.118 37.937 38.000 0.091 0.000 1.057 10 I HN 0.017 nan 8.210 nan 0.000 0.413 11 K N 1.241 121.867 120.400 0.378 0.000 2.032 11 K HA -0.244 4.080 4.320 0.007 0.000 0.209 11 K C 2.018 178.715 176.600 0.161 0.000 1.048 11 K CA 1.752 58.047 56.287 0.014 0.000 0.927 11 K CB -0.861 31.458 32.500 -0.302 0.000 0.712 11 K HN 0.198 nan 8.250 nan 0.000 0.441 12 F N 1.331 121.268 119.950 -0.021 0.000 2.063 12 F HA -0.338 4.193 4.527 0.006 0.000 0.298 12 F C 2.215 177.942 175.800 -0.121 0.000 1.109 12 F CA 3.005 60.947 58.000 -0.097 0.000 1.212 12 F CB -1.029 37.804 39.000 -0.279 0.000 0.973 12 F HN 0.316 nan 8.300 nan 0.000 0.480 13 T N -1.765 112.788 114.554 -0.001 0.000 2.867 13 T HA -0.250 4.105 4.350 0.007 0.000 0.268 13 T C 1.895 176.671 174.700 0.127 0.000 1.057 13 T CA 1.257 63.239 62.100 -0.197 0.000 1.136 13 T CB -1.311 67.636 68.868 0.131 0.000 0.874 13 T HN 0.377 nan 8.240 nan 0.000 0.466 14 F N 2.786 122.778 119.950 0.070 0.000 2.051 14 F HA -0.047 4.484 4.527 0.007 0.000 0.296 14 F C 1.880 177.624 175.800 -0.093 0.000 1.122 14 F CA 1.954 59.874 58.000 -0.134 0.000 1.201 14 F CB -0.473 38.517 39.000 -0.016 0.000 0.978 14 F HN 0.062 nan 8.300 nan 0.000 0.472 15 D N -0.458 120.012 120.400 0.117 0.000 2.117 15 D HA -0.161 4.483 4.640 0.007 0.000 0.197 15 D C 2.018 178.221 176.300 -0.162 0.000 0.987 15 D CA 1.658 55.659 54.000 0.002 0.000 0.829 15 D CB -0.381 40.493 40.800 0.124 0.000 0.961 15 D HN 0.310 nan 8.370 nan 0.000 0.460 16 F N -1.320 118.505 119.950 -0.208 0.000 2.559 16 F HA 0.133 4.664 4.527 0.007 0.000 0.286 16 F C 1.546 177.586 175.800 0.399 0.000 1.108 16 F CA 0.154 58.149 58.000 -0.009 0.000 1.436 16 F CB 0.144 38.924 39.000 -0.366 0.000 1.130 16 F HN -0.131 nan 8.300 nan 0.000 0.584 17 F N -1.176 118.935 119.950 0.269 0.000 2.731 17 F HA 0.316 4.848 4.527 0.008 0.000 0.298 17 F C 1.438 177.299 175.800 0.101 0.000 1.106 17 F CA 0.085 58.276 58.000 0.318 0.000 1.329 17 F CB -0.637 38.645 39.000 0.470 0.000 1.100 17 F HN -0.095 nan 8.300 nan 0.000 0.592 18 L N -1.441 119.816 121.223 0.056 0.000 2.688 18 L HA 0.185 4.529 4.340 0.007 0.000 0.216 18 L C 0.185 176.767 176.870 -0.479 0.000 1.036 18 L CA 0.152 54.840 54.840 -0.252 0.000 0.906 18 L CB 0.332 42.243 42.059 -0.246 0.000 1.501 18 L HN -0.299 nan 8.230 nan 0.000 0.489 19 D N 0.940 121.007 120.400 -0.554 0.000 2.608 19 D HA 0.060 4.704 4.640 0.007 0.000 0.224 19 D C 1.438 177.338 176.300 -0.667 0.000 1.123 19 D CA 0.133 53.765 54.000 -0.613 0.000 1.030 19 D CB 0.415 40.804 40.800 -0.684 0.000 1.093 19 D HN 0.031 nan 8.370 nan 0.000 0.497 20 M N 1.466 120.730 119.600 -0.559 0.000 2.108 20 M HA -0.164 4.321 4.480 0.007 0.000 0.261 20 M C 1.350 177.262 176.300 -0.647 0.000 1.066 20 M CA 1.113 56.091 55.300 -0.536 0.000 1.107 20 M CB -1.154 31.237 32.600 -0.347 0.000 1.356 20 M HN 0.351 nan 8.290 nan 0.000 0.406 21 N N -0.546 117.857 118.700 -0.495 0.000 2.398 21 N HA -0.088 4.657 4.740 0.007 0.000 0.188 21 N C -0.379 174.961 175.510 -0.283 0.000 1.122 21 N CA 0.174 53.029 53.050 -0.325 0.000 0.866 21 N CB -1.080 37.288 38.487 -0.198 0.000 0.970 21 N HN 0.494 nan 8.380 nan 0.000 0.462 22 H N -0.853 118.112 119.070 -0.175 0.000 2.770 22 H HA -0.134 4.427 4.556 0.007 0.000 0.309 22 H C -0.555 174.719 175.328 -0.090 0.000 1.206 22 H CA 0.885 56.846 56.048 -0.146 0.000 1.147 22 H CB -1.459 28.213 29.762 -0.150 0.000 1.422 22 H HN 0.605 nan 8.280 nan 0.000 0.420 23 D N -0.946 119.436 120.400 -0.031 0.000 2.431 23 D HA 0.220 4.864 4.640 0.007 0.000 0.213 23 D C 1.711 178.051 176.300 0.066 0.000 1.130 23 D CA 0.390 54.399 54.000 0.015 0.000 0.834 23 D CB 0.180 40.974 40.800 -0.011 0.000 0.985 23 D HN 0.564 nan 8.370 nan 0.000 0.504 24 G N -0.711 108.161 108.800 0.121 0.000 2.143 24 G HA2 -0.212 3.752 3.960 0.007 0.000 0.249 24 G HA3 -0.212 3.752 3.960 0.007 0.000 0.249 24 G C 0.130 175.288 174.900 0.429 0.000 0.981 24 G CA 0.262 45.533 45.100 0.285 0.000 0.665 24 G HN 0.492 nan 8.290 nan 0.000 0.528 25 S N -0.407 115.432 115.700 0.232 0.000 2.546 25 S HA 0.730 5.204 4.470 0.007 0.000 0.274 25 S C -0.375 174.192 174.600 -0.054 0.000 1.121 25 S CA -0.771 57.563 58.200 0.223 0.000 0.887 25 S CB 1.485 64.769 63.200 0.141 0.000 1.094 25 S HN 0.364 nan 8.310 nan 0.000 0.474 26 I N 2.835 123.389 120.570 -0.026 0.000 2.353 26 I HA 0.529 4.703 4.170 0.007 0.000 0.293 26 I C 0.220 176.323 176.117 -0.023 0.000 0.992 26 I CA -0.213 61.021 61.300 -0.109 0.000 1.268 26 I CB 0.664 38.682 38.000 0.030 0.000 1.387 26 I HN 0.666 nan 8.210 nan 0.000 0.478 27 Q N 2.450 122.070 119.800 -0.299 0.000 2.575 27 Q HA 0.144 4.488 4.340 0.007 0.000 0.290 27 Q C 0.109 175.579 176.000 -0.884 0.000 0.963 27 Q CA -0.702 54.793 55.803 -0.514 0.000 0.783 27 Q CB 2.054 30.680 28.738 -0.187 0.000 1.467 27 Q HN 0.620 nan 8.270 nan 0.000 0.402 28 D N 1.088 120.825 120.400 -1.106 0.000 2.172 28 D HA -0.261 4.384 4.640 0.007 0.000 0.196 28 D C 1.490 177.583 176.300 -0.346 0.000 0.999 28 D CA 2.447 55.925 54.000 -0.870 0.000 0.856 28 D CB 0.177 40.676 40.800 -0.501 0.000 0.934 28 D HN 0.635 nan 8.370 nan 0.000 0.453 29 N N 0.419 118.965 118.700 -0.258 0.000 2.272 29 N HA -0.209 4.535 4.740 0.007 0.000 0.185 29 N C 1.074 176.474 175.510 -0.184 0.000 1.014 29 N CA 1.580 54.528 53.050 -0.170 0.000 0.870 29 N CB -0.590 37.817 38.487 -0.133 0.000 0.975 29 N HN 0.327 nan 8.380 nan 0.000 0.433 30 D N 0.101 120.357 120.400 -0.240 0.000 2.097 30 D HA -0.074 4.570 4.640 0.007 0.000 0.197 30 D C 1.609 177.683 176.300 -0.376 0.000 0.984 30 D CA 0.861 54.659 54.000 -0.338 0.000 0.826 30 D CB -0.404 40.129 40.800 -0.444 0.000 0.973 30 D HN 0.275 nan 8.370 nan 0.000 0.460 31 F N 1.663 121.416 119.950 -0.328 0.000 2.171 31 F HA -0.069 4.461 4.527 0.006 0.000 0.300 31 F C 2.441 178.130 175.800 -0.185 0.000 1.090 31 F CA 0.831 58.674 58.000 -0.261 0.000 1.293 31 F CB -0.440 38.381 39.000 -0.299 0.000 1.013 31 F HN -0.053 nan 8.300 nan 0.000 0.486 32 E N -0.047 120.136 120.200 -0.027 0.000 2.153 32 E HA -0.200 4.154 4.350 0.007 0.000 0.194 32 E C 1.488 178.062 176.600 -0.043 0.000 0.988 32 E CA 1.346 57.727 56.400 -0.032 0.000 0.811 32 E CB -0.229 29.442 29.700 -0.049 0.000 0.746 32 E HN 0.334 nan 8.360 nan 0.000 0.466 33 D N 0.029 120.375 120.400 -0.089 0.000 2.264 33 D HA -0.079 4.565 4.640 0.007 0.000 0.208 33 D C 1.696 177.966 176.300 -0.050 0.000 0.966 33 D CA 0.858 54.804 54.000 -0.090 0.000 0.864 33 D CB 0.053 40.763 40.800 -0.149 0.000 0.933 33 D HN 0.164 nan 8.370 nan 0.000 0.499 34 M N -0.727 118.838 119.600 -0.058 0.000 2.156 34 M HA -0.085 4.399 4.480 0.007 0.000 0.264 34 M C 1.862 178.261 176.300 0.166 0.000 1.067 34 M CA 0.860 56.191 55.300 0.051 0.000 1.131 34 M CB -0.036 32.510 32.600 -0.090 0.000 1.368 34 M HN 0.021 nan 8.290 nan 0.000 0.416 35 M N -0.211 119.454 119.600 0.108 0.000 2.086 35 M HA -0.130 4.354 4.480 0.007 0.000 0.261 35 M C 2.217 178.607 176.300 0.151 0.000 1.067 35 M CA 1.853 57.251 55.300 0.163 0.000 1.116 35 M CB -1.480 31.178 32.600 0.097 0.000 1.348 35 M HN 0.246 nan 8.290 nan 0.000 0.407 36 T N -0.198 114.393 114.554 0.062 0.000 2.720 36 T HA -0.183 4.171 4.350 0.007 0.000 0.268 36 T C 2.004 176.737 174.700 0.055 0.000 1.037 36 T CA 1.524 63.638 62.100 0.023 0.000 1.144 36 T CB -0.222 68.638 68.868 -0.014 0.000 0.864 36 T HN 0.290 nan 8.240 nan 0.000 0.444 37 R N -0.515 120.037 120.500 0.085 0.000 2.080 37 R HA -0.108 4.236 4.340 0.007 0.000 0.236 37 R C 2.269 178.667 176.300 0.163 0.000 1.137 37 R CA 1.525 57.681 56.100 0.092 0.000 0.943 37 R CB -0.563 29.798 30.300 0.101 0.000 0.846 37 R HN 0.380 nan 8.270 nan 0.000 0.431 38 Y N 1.365 121.728 120.300 0.106 0.000 2.081 38 Y HA -0.311 4.242 4.550 0.006 0.000 0.280 38 Y C 1.819 177.846 175.900 0.212 0.000 1.163 38 Y CA 2.017 60.222 58.100 0.174 0.000 1.135 38 Y CB -0.063 38.570 38.460 0.288 0.000 0.970 38 Y HN -0.012 nan 8.280 nan 0.000 0.498 39 K N -0.241 120.272 120.400 0.189 0.000 2.057 39 K HA -0.175 4.149 4.320 0.007 0.000 0.206 39 K C 2.128 178.699 176.600 -0.048 0.000 1.050 39 K CA 1.349 57.574 56.287 -0.103 0.000 0.935 39 K CB -0.302 31.984 32.500 -0.356 0.000 0.715 39 K HN 0.350 nan 8.250 nan 0.000 0.439 40 E N 0.789 120.979 120.200 -0.017 0.000 2.065 40 E HA -0.248 4.106 4.350 0.007 0.000 0.201 40 E C 2.004 178.591 176.600 -0.021 0.000 1.016 40 E CA 2.194 58.581 56.400 -0.020 0.000 0.818 40 E CB 0.047 29.742 29.700 -0.008 0.000 0.749 40 E HN 0.272 nan 8.360 nan 0.000 0.453 41 V N -1.836 118.068 119.914 -0.016 0.000 2.992 41 V HA 0.035 4.160 4.120 0.007 0.000 0.250 41 V C 1.199 177.260 176.094 -0.054 0.000 1.090 41 V CA 1.667 63.947 62.300 -0.033 0.000 1.101 41 V CB -0.206 31.599 31.823 -0.031 0.000 0.743 41 V HN 0.092 nan 8.190 nan 0.000 0.468 42 N N -0.072 118.584 118.700 -0.073 0.000 2.405 42 N HA 0.141 4.885 4.740 0.007 0.000 0.175 42 N C 0.891 176.405 175.510 0.007 0.000 1.051 42 N CA 0.442 53.440 53.050 -0.088 0.000 0.899 42 N CB 0.002 38.340 38.487 -0.247 0.000 1.000 42 N HN 0.553 nan 8.380 nan 0.000 0.451 43 K N -0.940 119.487 120.400 0.045 0.000 1.956 43 K HA -0.277 4.047 4.320 0.007 0.000 0.109 43 K C 1.205 177.875 176.600 0.117 0.000 1.240 43 K CA 1.476 57.789 56.287 0.043 0.000 0.472 43 K CB -1.400 31.100 32.500 0.001 0.000 0.548 43 K HN 0.297 nan 8.250 nan 0.000 0.964 44 G N 0.092 108.929 108.800 0.061 0.000 2.776 44 G HA2 -0.064 3.900 3.960 0.007 0.000 0.209 44 G HA3 -0.064 3.900 3.960 0.007 0.000 0.209 44 G C 1.073 175.995 174.900 0.037 0.000 1.145 44 G CA 0.886 46.024 45.100 0.064 0.000 0.791 44 G HN 0.363 nan 8.290 nan 0.000 0.530 45 S N -0.409 115.298 115.700 0.013 0.000 2.447 45 S HA 0.104 4.578 4.470 0.007 0.000 0.233 45 S C 0.502 175.065 174.600 -0.062 0.000 1.006 45 S CA 0.299 58.479 58.200 -0.032 0.000 0.957 45 S CB 0.151 63.314 63.200 -0.060 0.000 0.773 45 S HN 0.156 nan 8.310 nan 0.000 0.507 46 L N 1.762 122.943 121.223 -0.071 0.000 2.334 46 L HA 0.463 4.807 4.340 0.007 0.000 0.273 46 L C 0.484 177.318 176.870 -0.060 0.000 1.013 46 L CA -0.436 54.282 54.840 -0.204 0.000 0.816 46 L CB 1.601 43.282 42.059 -0.629 0.000 1.278 46 L HN 0.083 nan 8.230 nan 0.000 0.431 47 S N 0.216 115.879 115.700 -0.062 0.000 2.655 47 S HA 0.171 4.645 4.470 0.007 0.000 0.265 47 S C 0.762 175.447 174.600 0.141 0.000 1.240 47 S CA -0.235 57.992 58.200 0.045 0.000 0.986 47 S CB 0.785 63.997 63.200 0.020 0.000 0.985 47 S HN 0.677 nan 8.310 nan 0.000 0.562 48 D N 1.274 121.777 120.400 0.172 0.000 2.092 48 D HA -0.148 4.497 4.640 0.007 0.000 0.193 48 D C 2.099 178.506 176.300 0.178 0.000 0.994 48 D CA 1.998 56.127 54.000 0.215 0.000 0.828 48 D CB -0.643 40.232 40.800 0.125 0.000 0.963 48 D HN 0.684 nan 8.370 nan 0.000 0.450 49 A N 0.419 123.299 122.820 0.101 0.000 1.917 49 A HA -0.243 4.081 4.320 0.007 0.000 0.219 49 A C 1.960 179.583 177.584 0.065 0.000 1.182 49 A CA 2.184 54.265 52.037 0.074 0.000 0.633 49 A CB -0.776 18.251 19.000 0.045 0.000 0.819 49 A HN 0.319 nan 8.150 nan 0.000 0.448 50 D N -1.385 119.023 120.400 0.013 0.000 2.117 50 D HA -0.148 4.496 4.640 0.007 0.000 0.197 50 D C 1.666 177.965 176.300 -0.002 0.000 0.987 50 D CA 1.390 55.358 54.000 -0.052 0.000 0.829 50 D CB -0.416 40.269 40.800 -0.190 0.000 0.961 50 D HN 0.615 nan 8.370 nan 0.000 0.460 51 Y N 1.381 121.777 120.300 0.160 0.000 2.242 51 Y HA -0.067 4.488 4.550 0.009 0.000 0.291 51 Y C 2.398 178.375 175.900 0.128 0.000 1.137 51 Y CA 0.760 58.978 58.100 0.198 0.000 1.181 51 Y CB -0.169 38.386 38.460 0.157 0.000 0.989 51 Y HN -0.093 nan 8.280 nan 0.000 0.527 52 K N -0.292 120.250 120.400 0.235 0.000 2.026 52 K HA -0.140 4.184 4.320 0.007 0.000 0.208 52 K C 2.212 178.877 176.600 0.108 0.000 1.048 52 K CA 1.687 58.061 56.287 0.145 0.000 0.929 52 K CB -0.266 32.300 32.500 0.109 0.000 0.713 52 K HN 0.185 nan 8.250 nan 0.000 0.439 53 S N 1.375 117.131 115.700 0.093 0.000 2.356 53 S HA -0.207 4.267 4.470 0.007 0.000 0.223 53 S C 1.890 176.529 174.600 0.066 0.000 1.032 53 S CA 1.551 59.791 58.200 0.067 0.000 1.005 53 S CB -0.264 62.969 63.200 0.054 0.000 0.867 53 S HN 0.243 nan 8.310 nan 0.000 0.449 54 M N 2.016 121.663 119.600 0.078 0.000 2.106 54 M HA -0.161 4.323 4.480 0.007 0.000 0.259 54 M C 2.103 178.422 176.300 0.032 0.000 1.068 54 M CA 1.658 56.977 55.300 0.032 0.000 1.100 54 M CB -0.766 31.824 32.600 -0.017 0.000 1.351 54 M HN 0.326 nan 8.290 nan 0.000 0.404 55 Q N -0.823 119.023 119.800 0.077 0.000 2.050 55 Q HA -0.136 4.208 4.340 0.007 0.000 0.202 55 Q C 1.999 178.028 176.000 0.048 0.000 0.980 55 Q CA 1.897 57.741 55.803 0.067 0.000 0.840 55 Q CB -0.287 28.504 28.738 0.089 0.000 0.898 55 Q HN 0.684 nan 8.270 nan 0.000 0.424 56 A N 0.413 123.263 122.820 0.050 0.000 1.940 56 A HA -0.209 4.115 4.320 0.007 0.000 0.219 56 A C 2.166 179.772 177.584 0.037 0.000 1.176 56 A CA 1.975 54.037 52.037 0.041 0.000 0.631 56 A CB -0.689 18.336 19.000 0.041 0.000 0.814 56 A HN 0.580 nan 8.150 nan 0.000 0.446 57 S N -0.257 115.465 115.700 0.037 0.000 2.428 57 S HA 0.035 4.510 4.470 0.007 0.000 0.230 57 S C 1.774 176.397 174.600 0.040 0.000 1.014 57 S CA 1.140 59.364 58.200 0.040 0.000 0.957 57 S CB -0.504 62.724 63.200 0.047 0.000 0.784 57 S HN 0.450 nan 8.310 nan 0.000 0.499 58 L N 1.082 122.320 121.223 0.025 0.000 2.095 58 L HA 0.024 4.368 4.340 0.007 0.000 0.204 58 L C 2.881 179.764 176.870 0.022 0.000 1.080 58 L CA 1.239 56.112 54.840 0.056 0.000 0.759 58 L CB -0.528 41.561 42.059 0.050 0.000 0.914 58 L HN 0.333 nan 8.230 nan 0.000 0.439 59 E N 0.023 120.236 120.200 0.022 0.000 2.058 59 E HA -0.271 4.083 4.350 0.007 0.000 0.194 59 E C 1.756 178.365 176.600 0.015 0.000 0.997 59 E CA 1.412 57.827 56.400 0.024 0.000 0.801 59 E CB -0.071 29.649 29.700 0.034 0.000 0.746 59 E HN 0.365 nan 8.360 nan 0.000 0.450 60 D N 0.431 120.842 120.400 0.019 0.000 2.144 60 D HA -0.176 4.468 4.640 0.007 0.000 0.199 60 D C 1.834 178.155 176.300 0.036 0.000 0.984 60 D CA 0.898 54.909 54.000 0.019 0.000 0.834 60 D CB 0.094 40.913 40.800 0.032 0.000 0.955 60 D HN 0.192 nan 8.370 nan 0.000 0.465 61 E N -0.286 119.953 120.200 0.065 0.000 2.028 61 E HA -0.132 4.223 4.350 0.007 0.000 0.190 61 E C 2.184 178.808 176.600 0.040 0.000 0.984 61 E CA 0.503 56.995 56.400 0.154 0.000 0.800 61 E CB -0.399 29.465 29.700 0.274 0.000 0.758 61 E HN 0.435 nan 8.360 nan 0.000 0.448 62 W N 1.939 122.936 121.300 -0.505 0.000 2.321 62 W HA -0.308 4.356 4.660 0.006 0.000 0.306 62 W C 2.325 178.634 176.519 -0.349 0.000 1.217 62 W CA 1.655 58.534 57.345 -0.776 0.000 1.257 62 W CB -0.197 28.641 29.460 -1.036 0.000 1.145 62 W HN 0.071 nan 8.180 nan 0.000 0.509 63 R N 0.910 121.206 120.500 -0.341 0.000 2.083 63 R HA -0.241 4.103 4.340 0.007 0.000 0.237 63 R C 2.293 178.416 176.300 -0.296 0.000 1.137 63 R CA 2.464 58.343 56.100 -0.368 0.000 0.951 63 R CB -1.142 29.057 30.300 -0.168 0.000 0.851 63 R HN 0.158 nan 8.270 nan 0.000 0.434 64 D N -0.418 119.901 120.400 -0.134 0.000 2.149 64 D HA -0.147 4.497 4.640 0.007 0.000 0.201 64 D C 1.852 178.102 176.300 -0.082 0.000 0.972 64 D CA 0.964 54.944 54.000 -0.033 0.000 0.835 64 D CB 0.182 41.056 40.800 0.123 0.000 0.966 64 D HN 0.245 nan 8.370 nan 0.000 0.476 65 L N 1.590 122.697 121.223 -0.193 0.000 2.023 65 L HA -0.076 4.268 4.340 0.007 0.000 0.205 65 L C 2.425 179.042 176.870 -0.421 0.000 1.073 65 L CA 1.717 56.319 54.840 -0.397 0.000 0.745 65 L CB -0.722 41.031 42.059 -0.510 0.000 0.900 65 L HN -0.190 nan 8.230 nan 0.000 0.435 66 K N -0.634 119.331 120.400 -0.725 0.000 2.059 66 K HA -0.197 4.127 4.320 0.007 0.000 0.212 66 K C 1.806 178.152 176.600 -0.424 0.000 1.050 66 K CA 1.651 57.453 56.287 -0.808 0.000 0.927 66 K CB -0.772 30.951 32.500 -1.295 0.000 0.714 66 K HN 0.567 nan 8.250 nan 0.000 0.447 67 G N -0.169 108.423 108.800 -0.347 0.000 2.708 67 G HA2 -0.171 3.793 3.960 0.007 0.000 0.210 67 G HA3 -0.171 3.793 3.960 0.007 0.000 0.210 67 G C 1.268 176.083 174.900 -0.142 0.000 1.141 67 G CA 0.234 45.210 45.100 -0.207 0.000 0.788 67 G HN 0.300 nan 8.290 nan 0.000 0.531 68 R N -1.192 119.222 120.500 -0.144 0.000 2.310 68 R HA 0.336 4.680 4.340 0.007 0.000 0.199 68 R C 2.220 178.460 176.300 -0.102 0.000 0.891 68 R CA 0.675 56.716 56.100 -0.098 0.000 1.060 68 R CB 0.421 30.684 30.300 -0.061 0.000 1.188 68 R HN 0.236 nan 8.270 nan 0.000 0.607 69 A N 0.301 123.051 122.820 -0.118 0.000 2.192 69 A HA 0.053 4.377 4.320 0.007 0.000 0.208 69 A C 0.105 177.660 177.584 -0.048 0.000 1.220 69 A CA -0.052 51.941 52.037 -0.073 0.000 0.900 69 A CB 0.437 19.418 19.000 -0.033 0.000 0.937 69 A HN 0.036 nan 8.150 nan 0.000 0.487 70 D N 1.134 121.483 120.400 -0.085 0.000 2.470 70 D HA 0.215 4.860 4.640 0.007 0.000 0.226 70 D C 1.063 177.335 176.300 -0.047 0.000 1.196 70 D CA -0.238 53.730 54.000 -0.054 0.000 0.979 70 D CB -0.025 40.719 40.800 -0.093 0.000 1.059 70 D HN 0.141 nan 8.370 nan 0.000 0.515 71 I N 2.533 123.087 120.570 -0.027 0.000 2.226 71 I HA -0.211 3.963 4.170 0.007 0.000 0.245 71 I C 1.678 177.784 176.117 -0.019 0.000 1.100 71 I CA 0.934 62.218 61.300 -0.027 0.000 1.374 71 I CB -0.967 37.020 38.000 -0.023 0.000 1.057 71 I HN 0.472 nan 8.210 nan 0.000 0.413 72 N N 1.166 119.862 118.700 -0.006 0.000 2.322 72 N HA -0.082 4.662 4.740 0.007 0.000 0.216 72 N C 0.357 175.866 175.510 -0.002 0.000 1.144 72 N CA -0.090 52.959 53.050 -0.001 0.000 0.830 72 N CB -0.119 38.374 38.487 0.010 0.000 1.034 72 N HN -0.043 nan 8.380 nan 0.000 0.484 73 K N 0.900 121.292 120.400 -0.013 0.000 3.078 73 K HA -0.177 4.148 4.320 0.007 0.000 0.261 73 K C -0.441 176.160 176.600 0.002 0.000 0.947 73 K CA 1.182 57.459 56.287 -0.018 0.000 0.702 73 K CB -1.586 30.901 32.500 -0.022 0.000 1.318 73 K HN 0.671 nan 8.250 nan 0.000 0.473 74 D N -0.847 119.566 120.400 0.022 0.000 2.491 74 D HA 0.090 4.734 4.640 0.007 0.000 0.228 74 D C -0.353 175.993 176.300 0.078 0.000 1.183 74 D CA -0.228 53.799 54.000 0.044 0.000 0.827 74 D CB 0.081 40.911 40.800 0.050 0.000 0.989 74 D HN 0.189 nan 8.370 nan 0.000 0.494 75 D N -0.422 120.025 120.400 0.079 0.000 2.931 75 D HA -0.153 4.491 4.640 0.007 0.000 0.228 75 D C -0.543 175.954 176.300 0.329 0.000 1.180 75 D CA 0.638 54.744 54.000 0.177 0.000 0.784 75 D CB -1.160 39.761 40.800 0.201 0.000 1.093 75 D HN 0.273 nan 8.370 nan 0.000 0.421 76 V N 0.286 120.345 119.914 0.242 0.000 2.588 76 V HA 0.429 4.553 4.120 0.007 0.000 0.304 76 V C 0.440 176.695 176.094 0.269 0.000 1.042 76 V CA -0.940 61.523 62.300 0.271 0.000 0.877 76 V CB 2.585 34.510 31.823 0.170 0.000 0.996 76 V HN -0.143 nan 8.190 nan 0.000 0.425 77 V N 4.344 124.473 119.914 0.358 0.000 2.350 77 V HA 0.453 4.577 4.120 0.007 0.000 0.276 77 V C 0.575 176.890 176.094 0.369 0.000 1.028 77 V CA -0.174 62.315 62.300 0.314 0.000 0.860 77 V CB 1.650 33.676 31.823 0.339 0.000 0.990 77 V HN 1.070 nan 8.190 nan 0.000 0.453 78 S N 4.501 120.384 115.700 0.304 0.000 2.707 78 S HA 0.261 4.736 4.470 0.007 0.000 0.276 78 S C 0.939 175.756 174.600 0.362 0.000 1.179 78 S CA -0.567 57.838 58.200 0.342 0.000 0.992 78 S CB 1.011 64.335 63.200 0.207 0.000 1.030 78 S HN 0.881 nan 8.310 nan 0.000 0.554 79 W N 1.472 122.730 121.300 -0.069 0.000 2.333 79 W HA -0.243 4.420 4.660 0.006 0.000 0.316 79 W C 1.347 177.792 176.519 -0.123 0.000 1.215 79 W CA 2.161 59.178 57.345 -0.546 0.000 1.278 79 W CB -0.465 28.646 29.460 -0.581 0.000 1.154 79 W HN 0.823 nan 8.180 nan 0.000 0.486 80 E N 0.738 120.795 120.200 -0.238 0.000 2.070 80 E HA -0.269 4.085 4.350 0.007 0.000 0.197 80 E C 1.831 178.303 176.600 -0.213 0.000 1.004 80 E CA 2.492 58.703 56.400 -0.315 0.000 0.805 80 E CB -0.801 28.846 29.700 -0.090 0.000 0.744 80 E HN 0.500 nan 8.360 nan 0.000 0.451 81 E N -0.476 119.695 120.200 -0.049 0.000 2.106 81 E HA -0.190 4.164 4.350 0.007 0.000 0.192 81 E C 1.844 178.449 176.600 0.008 0.000 0.984 81 E CA 0.892 57.286 56.400 -0.010 0.000 0.806 81 E CB -0.262 29.466 29.700 0.047 0.000 0.750 81 E HN 0.311 nan 8.360 nan 0.000 0.458 82 Y N 1.561 121.836 120.300 -0.041 0.000 2.242 82 Y HA -0.156 4.398 4.550 0.006 0.000 0.291 82 Y C 1.998 177.864 175.900 -0.057 0.000 1.137 82 Y CA 1.101 59.242 58.100 0.069 0.000 1.181 82 Y CB -0.049 38.632 38.460 0.369 0.000 0.989 82 Y HN -0.006 nan 8.280 nan 0.000 0.527 83 L N -0.639 120.335 121.223 -0.414 0.000 2.005 83 L HA -0.202 4.143 4.340 0.007 0.000 0.207 83 L C 2.628 179.355 176.870 -0.238 0.000 1.072 83 L CA 1.543 56.063 54.840 -0.533 0.000 0.744 83 L CB -0.927 40.574 42.059 -0.930 0.000 0.895 83 L HN 0.362 nan 8.230 nan 0.000 0.433 84 A N -0.146 122.545 122.820 -0.214 0.000 1.903 84 A HA -0.360 3.964 4.320 0.007 0.000 0.219 84 A C 2.306 179.815 177.584 -0.124 0.000 1.191 84 A CA 2.529 54.486 52.037 -0.132 0.000 0.638 84 A CB -0.760 18.175 19.000 -0.108 0.000 0.823 84 A HN 0.605 nan 8.150 nan 0.000 0.451 85 M N -1.960 117.539 119.600 -0.167 0.000 2.080 85 M HA -0.206 4.278 4.480 0.007 0.000 0.260 85 M C 2.072 178.171 176.300 -0.336 0.000 1.068 85 M CA 2.086 57.234 55.300 -0.254 0.000 1.109 85 M CB -0.232 32.179 32.600 -0.315 0.000 1.342 85 M HN 0.610 nan 8.290 nan 0.000 0.405 86 W N 0.944 122.128 121.300 -0.192 0.000 2.388 86 W HA -0.119 4.545 4.660 0.006 0.000 0.294 86 W C 2.295 178.754 176.519 -0.101 0.000 1.212 86 W CA 1.065 58.321 57.345 -0.149 0.000 1.271 86 W CB -0.099 29.227 29.460 -0.222 0.000 1.126 86 W HN 0.289 nan 8.180 nan 0.000 0.535 87 E N 0.501 120.753 120.200 0.087 0.000 2.110 87 E HA -0.258 4.096 4.350 0.007 0.000 0.193 87 E C 1.973 178.586 176.600 0.022 0.000 0.988 87 E CA 1.251 57.677 56.400 0.043 0.000 0.804 87 E CB -0.407 29.290 29.700 -0.005 0.000 0.745 87 E HN 0.343 nan 8.360 nan 0.000 0.458 88 K N 1.161 121.548 120.400 -0.022 0.000 1.984 88 K HA -0.139 4.185 4.320 0.007 0.000 0.209 88 K C 2.373 178.958 176.600 -0.024 0.000 1.046 88 K CA 2.056 58.321 56.287 -0.037 0.000 0.934 88 K CB -0.302 32.158 32.500 -0.068 0.000 0.717 88 K HN 0.148 nan 8.250 nan 0.000 0.438 89 T N -0.420 114.098 114.554 -0.059 0.000 2.867 89 T HA -0.071 4.283 4.350 0.007 0.000 0.268 89 T C 2.144 176.906 174.700 0.103 0.000 1.057 89 T CA 1.110 63.197 62.100 -0.020 0.000 1.136 89 T CB -0.356 68.403 68.868 -0.181 0.000 0.874 89 T HN 0.242 nan 8.240 nan 0.000 0.466 90 I N 1.757 122.428 120.570 0.167 0.000 2.315 90 I HA -0.078 4.096 4.170 0.007 0.000 0.248 90 I C 3.196 179.369 176.117 0.092 0.000 1.117 90 I CA 0.965 62.359 61.300 0.157 0.000 1.404 90 I CB -0.643 37.442 38.000 0.141 0.000 1.071 90 I HN 0.337 nan 8.210 nan 0.000 0.419 91 A N 0.260 123.120 122.820 0.066 0.000 1.997 91 A HA -0.247 4.077 4.320 0.007 0.000 0.221 91 A C 1.759 179.370 177.584 0.044 0.000 1.172 91 A CA 2.499 54.562 52.037 0.043 0.000 0.645 91 A CB -0.841 18.174 19.000 0.025 0.000 0.813 91 A HN 0.535 nan 8.150 nan 0.000 0.454 92 T N -3.865 110.720 114.554 0.052 0.000 3.748 92 T HA 0.425 4.779 4.350 0.007 0.000 0.281 92 T C -0.341 174.402 174.700 0.071 0.000 0.977 92 T CA -0.113 62.017 62.100 0.051 0.000 1.056 92 T CB -0.961 67.924 68.868 0.028 0.000 1.138 92 T HN 0.900 nan 8.240 nan 0.000 0.498 93 C N -0.110 119.258 119.300 0.114 0.000 2.614 93 C HA 0.814 5.278 4.460 0.007 0.000 0.320 93 C C 0.816 175.925 174.990 0.198 0.000 1.200 93 C CA -0.792 58.318 59.018 0.154 0.000 1.700 93 C CB 2.095 29.968 27.740 0.222 0.000 2.275 93 C HN 0.498 nan 8.230 nan 0.000 0.492 94 K N 0.360 120.844 120.400 0.141 0.000 2.502 94 K HA 0.244 4.568 4.320 0.007 0.000 0.211 94 K C 0.515 177.068 176.600 -0.078 0.000 1.259 94 K CA 0.576 56.929 56.287 0.111 0.000 0.983 94 K CB 0.769 33.298 32.500 0.049 0.000 1.054 94 K HN 0.975 nan 8.250 nan 0.000 0.572 95 S N -1.818 113.708 115.700 -0.290 0.000 2.685 95 S HA 0.203 4.677 4.470 0.007 0.000 0.282 95 S C 0.845 175.028 174.600 -0.694 0.000 1.159 95 S CA -0.780 57.048 58.200 -0.621 0.000 0.833 95 S CB 1.534 64.561 63.200 -0.289 0.000 1.151 95 S HN -0.195 nan 8.310 nan 0.000 0.485 96 V N 1.349 120.899 119.914 -0.607 0.000 2.392 96 V HA -0.131 3.993 4.120 0.007 0.000 0.249 96 V C 2.835 178.873 176.094 -0.094 0.000 1.059 96 V CA 2.664 64.829 62.300 -0.225 0.000 1.051 96 V CB -1.296 30.484 31.823 -0.072 0.000 0.658 96 V HN 1.041 nan 8.190 nan 0.000 0.455 97 A N -1.245 121.502 122.820 -0.122 0.000 2.234 97 A HA -0.229 4.095 4.320 0.007 0.000 0.216 97 A C 1.855 179.414 177.584 -0.041 0.000 1.167 97 A CA 1.860 53.856 52.037 -0.068 0.000 0.698 97 A CB -0.403 18.555 19.000 -0.071 0.000 0.779 97 A HN 0.612 nan 8.150 nan 0.000 0.475 98 D N -1.255 119.128 120.400 -0.027 0.000 2.392 98 D HA 0.140 4.784 4.640 0.007 0.000 0.206 98 D C 0.293 176.619 176.300 0.044 0.000 1.046 98 D CA -0.123 53.886 54.000 0.015 0.000 0.865 98 D CB -0.004 40.822 40.800 0.043 0.000 0.969 98 D HN 0.224 nan 8.370 nan 0.000 0.509 99 L N 2.473 123.743 121.223 0.078 0.000 2.499 99 L HA 0.093 4.437 4.340 0.007 0.000 0.281 99 L C -1.813 175.031 176.870 -0.044 0.000 1.234 99 L CA -0.837 54.047 54.840 0.075 0.000 0.839 99 L CB -0.361 41.800 42.059 0.169 0.000 1.104 99 L HN -0.067 nan 8.230 nan 0.000 0.500 100 P HA 0.045 nan 4.420 nan 0.000 0.269 100 P C -0.053 177.156 177.300 -0.152 0.000 1.209 100 P CA -0.133 62.907 63.100 -0.101 0.000 0.776 100 P CB 0.465 32.150 31.700 -0.025 0.000 0.876 101 A N 4.429 127.233 122.820 -0.026 0.000 1.997 101 A HA -0.188 4.137 4.320 0.007 0.000 0.221 101 A C 1.972 179.576 177.584 0.034 0.000 1.172 101 A CA 1.811 53.850 52.037 0.004 0.000 0.645 101 A CB -1.741 17.287 19.000 0.048 0.000 0.813 101 A HN 0.847 nan 8.150 nan 0.000 0.454 102 W N -0.800 120.554 121.300 0.089 0.000 2.364 102 W HA -0.185 4.481 4.660 0.010 0.000 0.281 102 W C 1.830 178.471 176.519 0.202 0.000 1.219 102 W CA 0.858 58.287 57.345 0.140 0.000 1.220 102 W CB -1.487 28.074 29.460 0.169 0.000 1.127 102 W HN 0.332 nan 8.180 nan 0.000 0.556 103 C N 1.783 120.666 119.300 -0.694 0.000 2.425 103 C HA -0.179 4.285 4.460 0.007 0.000 0.277 103 C C 2.821 177.680 174.990 -0.217 0.000 1.280 103 C CA 1.329 59.986 59.018 -0.602 0.000 1.744 103 C CB -0.930 26.519 27.740 -0.485 0.000 1.989 103 C HN 0.365 nan 8.230 nan 0.000 0.491 104 Q N 0.284 120.010 119.800 -0.125 0.000 2.364 104 Q HA -0.136 4.208 4.340 0.007 0.000 0.209 104 Q C 1.429 177.430 176.000 0.001 0.000 0.977 104 Q CA 1.352 57.124 55.803 -0.051 0.000 0.885 104 Q CB -0.664 28.060 28.738 -0.024 0.000 0.941 104 Q HN 0.811 nan 8.270 nan 0.000 0.464 105 N N 0.042 118.774 118.700 0.054 0.000 2.414 105 N HA -0.026 4.718 4.740 0.007 0.000 0.177 105 N C 1.553 177.155 175.510 0.154 0.000 1.062 105 N CA 0.116 53.233 53.050 0.111 0.000 0.890 105 N CB 0.262 38.832 38.487 0.139 0.000 1.070 105 N HN -0.032 nan 8.380 nan 0.000 0.454 106 R N 0.609 121.204 120.500 0.158 0.000 2.062 106 R HA 0.157 4.501 4.340 0.007 0.000 0.229 106 R C 1.702 178.044 176.300 0.071 0.000 1.128 106 R CA 1.199 57.434 56.100 0.224 0.000 0.960 106 R CB -0.558 29.983 30.300 0.402 0.000 0.855 106 R HN 0.230 nan 8.270 nan 0.000 0.432 107 I N 1.699 122.171 120.570 -0.163 0.000 2.091 107 I HA -0.258 3.916 4.170 0.007 0.000 0.239 107 I C -0.699 175.412 176.117 -0.010 0.000 1.061 107 I CA 1.888 63.086 61.300 -0.170 0.000 1.317 107 I CB -0.958 36.890 38.000 -0.253 0.000 1.031 107 I HN 0.265 nan 8.210 nan 0.000 0.401 108 P HA -0.223 nan 4.420 nan 0.000 0.217 108 P C 1.839 179.182 177.300 0.072 0.000 1.150 108 P CA 1.673 64.802 63.100 0.048 0.000 0.832 108 P CB -0.243 31.494 31.700 0.061 0.000 0.787 109 F N 0.782 120.717 119.950 -0.024 0.000 2.102 109 F HA -0.173 4.359 4.527 0.007 0.000 0.298 109 F C 2.076 177.847 175.800 -0.048 0.000 1.105 109 F CA 1.288 59.274 58.000 -0.023 0.000 1.239 109 F CB -0.916 38.086 39.000 0.004 0.000 0.991 109 F HN -0.284 nan 8.300 nan 0.000 0.474 110 L N -0.413 120.810 121.223 -0.000 0.000 2.046 110 L HA -0.187 4.157 4.340 0.007 0.000 0.208 110 L C 2.280 178.911 176.870 -0.398 0.000 1.077 110 L CA 1.654 56.395 54.840 -0.166 0.000 0.747 110 L CB -1.716 40.268 42.059 -0.124 0.000 0.896 110 L HN 0.289 nan 8.230 nan 0.000 0.432 111 F N 0.716 120.243 119.950 -0.705 0.000 2.102 111 F HA -0.252 4.278 4.527 0.006 0.000 0.298 111 F C 2.375 177.898 175.800 -0.461 0.000 1.105 111 F CA 1.720 59.230 58.000 -0.816 0.000 1.239 111 F CB -0.160 38.398 39.000 -0.737 0.000 0.991 111 F HN -0.019 nan 8.300 nan 0.000 0.474 112 K N -0.344 119.876 120.400 -0.301 0.000 2.362 112 K HA -0.030 4.294 4.320 0.007 0.000 0.200 112 K C 2.101 178.504 176.600 -0.329 0.000 1.046 112 K CA 0.877 56.981 56.287 -0.306 0.000 0.952 112 K CB -0.599 31.820 32.500 -0.134 0.000 0.753 112 K HN 0.443 nan 8.250 nan 0.000 0.466 113 G N -0.119 108.470 108.800 -0.352 0.000 2.777 113 G HA2 -0.092 3.873 3.960 0.007 0.000 0.211 113 G HA3 -0.092 3.873 3.960 0.007 0.000 0.211 113 G C 1.267 176.066 174.900 -0.167 0.000 1.149 113 G CA 0.035 44.995 45.100 -0.234 0.000 0.785 113 G HN 0.113 nan 8.290 nan 0.000 0.536 114 M N 0.066 119.472 119.600 -0.323 0.000 2.412 114 M HA 0.139 4.623 4.480 0.007 0.000 0.263 114 M C 0.869 176.952 176.300 -0.361 0.000 1.122 114 M CA 0.352 55.473 55.300 -0.298 0.000 1.179 114 M CB 0.290 32.612 32.600 -0.464 0.000 1.335 114 M HN 0.004 nan 8.290 nan 0.000 0.465 115 D N 1.420 121.456 120.400 -0.605 0.000 2.662 115 D HA 0.012 4.656 4.640 0.007 0.000 0.228 115 D C 0.895 177.027 176.300 -0.281 0.000 1.093 115 D CA 0.082 53.775 54.000 -0.512 0.000 1.075 115 D CB 0.114 40.448 40.800 -0.777 0.000 1.122 115 D HN -0.049 nan 8.370 nan 0.000 0.475 116 V N 1.676 121.482 119.914 -0.181 0.000 2.546 116 V HA -0.276 3.848 4.120 0.007 0.000 0.254 116 V C 2.358 178.393 176.094 -0.099 0.000 1.076 116 V CA 2.174 64.405 62.300 -0.115 0.000 1.087 116 V CB -0.575 31.206 31.823 -0.069 0.000 0.674 116 V HN 0.636 nan 8.190 nan 0.000 0.470 117 S N -0.844 114.796 115.700 -0.100 0.000 2.524 117 S HA 0.266 4.740 4.470 0.007 0.000 0.216 117 S C 1.682 176.241 174.600 -0.067 0.000 0.987 117 S CA 0.788 58.946 58.200 -0.070 0.000 0.909 117 S CB 0.671 63.840 63.200 -0.051 0.000 0.781 117 S HN 1.141 nan 8.310 nan 0.000 0.521 118 G N 2.458 111.205 108.800 -0.088 0.000 2.179 118 G HA2 -0.300 3.664 3.960 0.007 0.000 0.260 118 G HA3 -0.300 3.664 3.960 0.007 0.000 0.260 118 G C 0.381 175.263 174.900 -0.030 0.000 0.977 118 G CA 0.480 45.544 45.100 -0.060 0.000 0.641 118 G HN 0.738 nan 8.290 nan 0.000 0.533 119 D N 0.032 120.416 120.400 -0.026 0.000 2.349 119 D HA 0.352 4.996 4.640 0.007 0.000 0.215 119 D C 1.808 178.133 176.300 0.042 0.000 1.016 119 D CA 0.735 54.740 54.000 0.007 0.000 0.870 119 D CB -0.681 40.126 40.800 0.011 0.000 0.917 119 D HN 1.631 nan 8.370 nan 0.000 0.524 120 G N 0.262 109.092 108.800 0.051 0.000 2.137 120 G HA2 -0.236 3.728 3.960 0.007 0.000 0.237 120 G HA3 -0.236 3.728 3.960 0.007 0.000 0.237 120 G C -0.063 175.000 174.900 0.270 0.000 1.002 120 G CA 0.214 45.436 45.100 0.204 0.000 0.702 120 G HN 0.441 nan 8.290 nan 0.000 0.515 121 I N -0.266 120.383 120.570 0.132 0.000 2.619 121 I HA 0.511 4.685 4.170 0.007 0.000 0.292 121 I C -0.008 176.087 176.117 -0.036 0.000 1.100 121 I CA -1.379 60.006 61.300 0.142 0.000 1.043 121 I CB 2.523 40.594 38.000 0.119 0.000 1.239 121 I HN 0.169 nan 8.210 nan 0.000 0.420 122 V N 4.063 123.902 119.914 -0.124 0.000 2.347 122 V HA 0.483 4.608 4.120 0.007 0.000 0.280 122 V C -0.519 175.674 176.094 0.164 0.000 1.021 122 V CA -0.231 61.937 62.300 -0.220 0.000 0.847 122 V CB 1.138 32.639 31.823 -0.536 0.000 0.990 122 V HN 0.799 nan 8.190 nan 0.000 0.444 123 D N 4.515 124.987 120.400 0.120 0.000 2.447 123 D HA 0.149 4.793 4.640 0.007 0.000 0.265 123 D C 1.229 177.537 176.300 0.014 0.000 1.250 123 D CA -0.504 53.580 54.000 0.141 0.000 1.046 123 D CB 0.840 41.670 40.800 0.051 0.000 1.095 123 D HN 0.420 nan 8.370 nan 0.000 0.555 124 L N -0.559 120.428 121.223 -0.393 0.000 2.042 124 L HA -0.180 4.164 4.340 0.007 0.000 0.210 124 L C 2.259 179.085 176.870 -0.073 0.000 1.076 124 L CA 1.948 56.469 54.840 -0.532 0.000 0.749 124 L CB -0.437 41.253 42.059 -0.615 0.000 0.893 124 L HN 0.671 nan 8.230 nan 0.000 0.432 125 E N 0.314 120.489 120.200 -0.042 0.000 2.106 125 E HA -0.263 4.091 4.350 0.007 0.000 0.192 125 E C 1.653 178.282 176.600 0.048 0.000 0.984 125 E CA 1.464 57.869 56.400 0.009 0.000 0.806 125 E CB -0.139 29.558 29.700 -0.004 0.000 0.750 125 E HN 0.622 nan 8.360 nan 0.000 0.458 126 E N -0.178 120.056 120.200 0.058 0.000 2.077 126 E HA -0.157 4.197 4.350 0.007 0.000 0.193 126 E C 1.992 178.687 176.600 0.159 0.000 0.989 126 E CA 1.199 57.640 56.400 0.068 0.000 0.800 126 E CB -0.375 29.330 29.700 0.008 0.000 0.746 126 E HN 0.257 nan 8.360 nan 0.000 0.452 127 F N 2.131 122.160 119.950 0.132 0.000 2.069 127 F HA -0.256 4.277 4.527 0.009 0.000 0.298 127 F C 2.566 178.536 175.800 0.284 0.000 1.113 127 F CA 2.016 60.188 58.000 0.287 0.000 1.214 127 F CB -0.283 38.981 39.000 0.440 0.000 0.978 127 F HN -0.083 nan 8.300 nan 0.000 0.474 128 Q N 0.259 120.121 119.800 0.104 0.000 2.152 128 Q HA -0.260 4.085 4.340 0.007 0.000 0.206 128 Q C 1.994 177.980 176.000 -0.023 0.000 0.985 128 Q CA 2.038 57.849 55.803 0.013 0.000 0.863 128 Q CB -0.290 28.485 28.738 0.062 0.000 0.904 128 Q HN 0.445 nan 8.270 nan 0.000 0.422 129 N N -0.753 117.962 118.700 0.025 0.000 2.270 129 N HA -0.154 4.591 4.740 0.007 0.000 0.181 129 N C 1.493 177.056 175.510 0.087 0.000 1.016 129 N CA 0.997 54.075 53.050 0.046 0.000 0.870 129 N CB -0.227 38.292 38.487 0.055 0.000 0.979 129 N HN 0.374 nan 8.380 nan 0.000 0.431 130 Y N 1.652 121.918 120.300 -0.057 0.000 2.145 130 Y HA -0.197 4.360 4.550 0.010 0.000 0.286 130 Y C 2.461 178.376 175.900 0.024 0.000 1.145 130 Y CA 1.171 59.268 58.100 -0.005 0.000 1.148 130 Y CB -0.761 37.610 38.460 -0.149 0.000 0.981 130 Y HN 0.014 nan 8.280 nan 0.000 0.507 131 c N 1.117 119.513 118.600 -0.340 0.000 2.419 131 c HA -0.117 4.457 4.570 0.007 0.000 0.281 131 c C 2.501 176.532 174.090 -0.098 0.000 1.336 131 c CA 1.401 57.552 56.329 -0.298 0.000 1.770 131 c CB -0.996 41.371 42.510 -0.238 0.000 1.929 131 c HN 0.570 nan 8.230 nan 0.000 0.509 132 K N 0.268 120.645 120.400 -0.038 0.000 2.102 132 K HA 0.010 4.334 4.320 0.007 0.000 0.208 132 K C 0.909 177.526 176.600 0.029 0.000 1.027 132 K CA 0.589 56.878 56.287 0.003 0.000 0.958 132 K CB -0.379 32.125 32.500 0.006 0.000 0.819 132 K HN 0.089 nan 8.250 nan 0.000 0.453 133 N N 0.645 119.369 118.700 0.040 0.000 3.254 133 N HA 0.111 4.855 4.740 0.007 0.000 0.308 133 N C -1.745 173.782 175.510 0.028 0.000 1.281 133 N CA 0.167 53.225 53.050 0.012 0.000 1.212 133 N CB -0.489 37.999 38.487 0.000 0.000 1.478 133 N HN 0.082 nan 8.380 nan 0.000 0.548 134 F N -0.883 119.050 119.950 -0.029 0.000 2.902 134 F HA -0.031 4.501 4.527 0.008 0.000 0.286 134 F C -0.423 175.372 175.800 -0.008 0.000 0.888 134 F CA -0.784 57.220 58.000 0.006 0.000 1.231 134 F CB 0.206 39.113 39.000 -0.155 0.000 1.473 134 F HN 0.032 nan 8.300 nan 0.000 0.794 135 Q N 3.581 123.536 119.800 0.259 0.000 2.271 135 Q HA 0.228 4.572 4.340 0.007 0.000 0.206 135 Q C -0.195 175.889 176.000 0.141 0.000 0.860 135 Q CA 0.328 56.230 55.803 0.164 0.000 0.991 135 Q CB -0.426 28.399 28.738 0.144 0.000 1.232 135 Q HN 0.455 nan 8.270 nan 0.000 0.410 136 L N 0.452 121.722 121.223 0.078 0.000 2.436 136 L HA 0.146 4.490 4.340 0.007 0.000 0.265 136 L C 0.734 177.620 176.870 0.026 0.000 1.168 136 L CA -0.861 53.999 54.840 0.032 0.000 0.815 136 L CB 0.538 42.578 42.059 -0.033 0.000 1.109 136 L HN 0.177 nan 8.230 nan 0.000 0.462 137 Q N 1.043 120.862 119.800 0.032 0.000 3.247 137 Q HA 0.149 4.494 4.340 0.007 0.000 0.326 137 Q C -0.569 175.459 176.000 0.046 0.000 1.402 137 Q CA -0.106 55.719 55.803 0.036 0.000 0.994 137 Q CB -0.213 28.546 28.738 0.034 0.000 1.647 137 Q HN 0.491 nan 8.270 nan 0.000 0.523 138 c N 1.464 120.094 118.600 0.051 0.000 2.551 138 c HA 0.286 4.860 4.570 0.007 0.000 0.378 138 c C 1.753 175.892 174.090 0.081 0.000 1.101 138 c CA -0.094 56.289 56.329 0.089 0.000 1.360 138 c CB -1.521 41.041 42.510 0.087 0.000 1.895 138 c HN 0.698 nan 8.230 nan 0.000 0.540 139 A N 1.740 124.604 122.820 0.072 0.000 2.167 139 A HA 0.013 4.337 4.320 0.007 0.000 0.214 139 A C 0.891 178.514 177.584 0.064 0.000 1.151 139 A CA 1.170 53.241 52.037 0.058 0.000 0.735 139 A CB 0.003 19.029 19.000 0.044 0.000 0.802 139 A HN 0.762 nan 8.150 nan 0.000 0.467 140 D N -0.899 119.553 120.400 0.086 0.000 2.337 140 D HA 0.281 4.925 4.640 0.007 0.000 0.238 140 D C 0.665 177.046 176.300 0.135 0.000 1.331 140 D CA -0.231 53.822 54.000 0.088 0.000 0.967 140 D CB 1.075 41.916 40.800 0.068 0.000 1.382 140 D HN -0.114 nan 8.370 nan 0.000 0.549 141 V N 4.077 124.085 119.914 0.156 0.000 2.307 141 V HA -0.056 4.068 4.120 0.007 0.000 0.245 141 V C -0.863 175.385 176.094 0.257 0.000 1.045 141 V CA 1.242 63.699 62.300 0.260 0.000 1.024 141 V CB -1.215 30.760 31.823 0.253 0.000 0.651 141 V HN 0.439 nan 8.190 nan 0.000 0.449 142 P HA -0.193 nan 4.420 nan 0.000 0.216 142 P C 1.662 179.052 177.300 0.150 0.000 1.150 142 P CA 2.223 65.411 63.100 0.148 0.000 0.843 142 P CB -0.144 31.610 31.700 0.090 0.000 0.787 143 A N -0.974 121.914 122.820 0.114 0.000 1.968 143 A HA -0.101 4.223 4.320 0.007 0.000 0.217 143 A C 2.287 179.908 177.584 0.063 0.000 1.169 143 A CA 1.427 53.509 52.037 0.076 0.000 0.638 143 A CB -1.509 17.525 19.000 0.056 0.000 0.812 143 A HN 0.046 nan 8.150 nan 0.000 0.446 144 V N -1.706 118.273 119.914 0.109 0.000 2.453 144 V HA -0.220 3.904 4.120 0.007 0.000 0.247 144 V C 2.292 178.338 176.094 -0.081 0.000 1.048 144 V CA 1.807 64.147 62.300 0.067 0.000 1.049 144 V CB -0.927 31.036 31.823 0.233 0.000 0.672 144 V HN 0.703 nan 8.190 nan 0.000 0.457 145 Y N 1.314 121.514 120.300 -0.167 0.000 2.333 145 Y HA -0.151 4.402 4.550 0.005 0.000 0.290 145 Y C 2.427 178.209 175.900 -0.197 0.000 1.144 145 Y CA 1.559 59.481 58.100 -0.296 0.000 1.228 145 Y CB -0.206 38.185 38.460 -0.116 0.000 0.985 145 Y HN 0.286 nan 8.280 nan 0.000 0.542 146 N N -0.607 118.074 118.700 -0.032 0.000 2.331 146 N HA -0.126 4.619 4.740 0.007 0.000 0.180 146 N C 1.796 177.213 175.510 -0.154 0.000 1.019 146 N CA 1.242 54.247 53.050 -0.076 0.000 0.881 146 N CB 0.081 38.576 38.487 0.013 0.000 0.972 146 N HN 0.255 nan 8.380 nan 0.000 0.435 147 V N 1.974 121.789 119.914 -0.165 0.000 2.358 147 V HA -0.154 3.970 4.120 0.007 0.000 0.246 147 V C 2.270 178.202 176.094 -0.270 0.000 1.047 147 V CA 1.100 63.296 62.300 -0.172 0.000 1.035 147 V CB -0.294 31.449 31.823 -0.133 0.000 0.658 147 V HN 0.211 nan 8.190 nan 0.000 0.452 148 I N 1.179 121.493 120.570 -0.427 0.000 2.179 148 I HA -0.197 3.978 4.170 0.007 0.000 0.242 148 I C 2.447 178.238 176.117 -0.543 0.000 1.088 148 I CA 2.087 63.023 61.300 -0.607 0.000 1.357 148 I CB -0.875 36.511 38.000 -1.023 0.000 1.051 148 I HN 0.487 nan 8.210 nan 0.000 0.409 149 T N -3.099 111.128 114.554 -0.546 0.000 3.129 149 T HA 0.009 4.364 4.350 0.007 0.000 0.251 149 T C 0.701 175.279 174.700 -0.204 0.000 1.117 149 T CA 0.248 62.129 62.100 -0.365 0.000 1.034 149 T CB -0.349 68.294 68.868 -0.375 0.000 0.968 149 T HN 0.341 nan 8.240 nan 0.000 0.526 150 D N 1.399 121.680 120.400 -0.199 0.000 2.697 150 D HA -0.124 4.520 4.640 0.007 0.000 0.238 150 D C 1.098 177.350 176.300 -0.079 0.000 1.152 150 D CA 1.319 55.245 54.000 -0.123 0.000 0.666 150 D CB -1.661 39.076 40.800 -0.105 0.000 1.037 150 D HN 0.961 nan 8.370 nan 0.000 0.423 151 G N -0.615 108.143 108.800 -0.070 0.000 2.160 151 G HA2 0.063 4.027 3.960 0.007 0.000 0.251 151 G HA3 0.063 4.027 3.960 0.007 0.000 0.251 151 G C 1.377 176.268 174.900 -0.014 0.000 1.008 151 G CA 0.822 45.904 45.100 -0.030 0.000 0.724 151 G HN 1.797 nan 8.290 nan 0.000 0.514 152 G N -1.214 107.572 108.800 -0.024 0.000 2.157 152 G HA2 -0.266 3.698 3.960 0.007 0.000 0.239 152 G HA3 -0.266 3.698 3.960 0.007 0.000 0.239 152 G C 1.029 175.926 174.900 -0.005 0.000 0.982 152 G CA 1.285 46.387 45.100 0.004 0.000 0.650 152 G HN 0.891 nan 8.290 nan 0.000 0.527 153 K N -0.750 119.635 120.400 -0.025 0.000 2.186 153 K HA 0.280 4.604 4.320 0.007 0.000 0.202 153 K C 0.829 177.416 176.600 -0.022 0.000 1.052 153 K CA 1.247 57.522 56.287 -0.021 0.000 0.965 153 K CB 0.445 32.928 32.500 -0.028 0.000 0.746 153 K HN 0.329 nan 8.250 nan 0.000 0.457 154 V N 2.107 121.996 119.914 -0.042 0.000 2.495 154 V HA 0.150 4.274 4.120 0.007 0.000 0.298 154 V C -0.179 175.901 176.094 -0.024 0.000 1.031 154 V CA -0.921 61.356 62.300 -0.039 0.000 0.871 154 V CB 1.665 33.443 31.823 -0.075 0.000 0.988 154 V HN 0.081 nan 8.190 nan 0.000 0.432 155 T N 4.967 119.538 114.554 0.028 0.000 2.884 155 T HA 0.248 4.602 4.350 0.007 0.000 0.298 155 T C -0.025 174.773 174.700 0.164 0.000 0.998 155 T CA -0.044 62.111 62.100 0.092 0.000 1.124 155 T CB 0.294 69.221 68.868 0.099 0.000 0.931 155 T HN 0.442 nan 8.240 nan 0.000 0.531 156 F N 6.660 126.618 119.950 0.013 0.000 2.679 156 F HA 0.169 4.696 4.527 0.001 0.000 0.351 156 F C 0.541 176.463 175.800 0.204 0.000 1.279 156 F CA -1.829 56.207 58.000 0.061 0.000 1.227 156 F CB -1.412 37.615 39.000 0.045 0.000 1.623 156 F HN 0.620 nan 8.300 nan 0.000 0.666 157 D N 2.392 123.008 120.400 0.361 0.000 2.616 157 D HA 0.089 4.733 4.640 0.007 0.000 0.260 157 D C 1.361 177.488 176.300 -0.289 0.000 1.158 157 D CA -0.585 53.494 54.000 0.132 0.000 1.085 157 D CB 0.731 41.576 40.800 0.075 0.000 1.222 157 D HN 0.339 nan 8.370 nan 0.000 0.626 158 L N -0.046 120.704 121.223 -0.788 0.000 2.042 158 L HA -0.226 4.118 4.340 0.007 0.000 0.210 158 L C 1.615 178.295 176.870 -0.316 0.000 1.076 158 L CA 1.693 55.957 54.840 -0.959 0.000 0.749 158 L CB -0.580 41.047 42.059 -0.719 0.000 0.893 158 L HN 0.390 nan 8.230 nan 0.000 0.432 159 N N -0.907 117.693 118.700 -0.166 0.000 2.459 159 N HA -0.144 4.600 4.740 0.007 0.000 0.181 159 N C 1.821 177.322 175.510 -0.015 0.000 1.046 159 N CA 0.438 53.446 53.050 -0.070 0.000 0.904 159 N CB -0.053 38.404 38.487 -0.051 0.000 0.964 159 N HN 0.120 nan 8.380 nan 0.000 0.444 160 R N -0.106 120.416 120.500 0.036 0.000 2.080 160 R HA 0.027 4.371 4.340 0.007 0.000 0.222 160 R C 1.622 178.007 176.300 0.142 0.000 1.107 160 R CA 0.776 56.928 56.100 0.086 0.000 0.980 160 R CB -0.748 29.651 30.300 0.165 0.000 0.879 160 R HN 0.307 nan 8.270 nan 0.000 0.439 161 Y N 2.002 122.395 120.300 0.156 0.000 2.030 161 Y HA -0.300 4.252 4.550 0.004 0.000 0.274 161 Y C 2.148 178.135 175.900 0.145 0.000 1.153 161 Y CA 2.259 60.500 58.100 0.236 0.000 1.115 161 Y CB -0.182 38.307 38.460 0.048 0.000 0.969 161 Y HN -0.034 nan 8.280 nan 0.000 0.488 162 K N -0.028 120.422 120.400 0.084 0.000 2.077 162 K HA -0.290 4.034 4.320 0.007 0.000 0.213 162 K C 1.928 178.565 176.600 0.061 0.000 1.051 162 K CA 2.319 58.637 56.287 0.050 0.000 0.929 162 K CB -0.305 32.204 32.500 0.014 0.000 0.715 162 K HN 0.549 nan 8.250 nan 0.000 0.451 163 E N 0.601 120.818 120.200 0.029 0.000 2.051 163 E HA -0.163 4.192 4.350 0.007 0.000 0.192 163 E C 2.128 178.768 176.600 0.066 0.000 0.991 163 E CA 1.066 57.495 56.400 0.050 0.000 0.799 163 E CB -0.112 29.591 29.700 0.005 0.000 0.748 163 E HN 0.241 nan 8.360 nan 0.000 0.449 164 L N -0.110 121.092 121.223 -0.035 0.000 2.072 164 L HA -0.147 4.197 4.340 0.007 0.000 0.205 164 L C 2.535 179.368 176.870 -0.061 0.000 1.079 164 L CA 0.963 55.753 54.840 -0.083 0.000 0.752 164 L CB -0.500 41.464 42.059 -0.158 0.000 0.906 164 L HN 0.150 nan 8.230 nan 0.000 0.436 165 Y N -0.072 120.068 120.300 -0.267 0.000 2.128 165 Y HA -0.395 4.160 4.550 0.007 0.000 0.284 165 Y C 2.728 178.630 175.900 0.002 0.000 1.154 165 Y CA 1.808 59.822 58.100 -0.145 0.000 1.149 165 Y CB -0.541 37.814 38.460 -0.175 0.000 0.976 165 Y HN 0.125 nan 8.280 nan 0.000 0.505 166 Y N 1.199 121.570 120.300 0.118 0.000 2.114 166 Y HA -0.299 4.256 4.550 0.008 0.000 0.282 166 Y C 2.421 178.294 175.900 -0.046 0.000 1.165 166 Y CA 2.328 60.465 58.100 0.062 0.000 1.148 166 Y CB -0.503 37.996 38.460 0.067 0.000 0.972 166 Y HN 0.094 nan 8.280 nan 0.000 0.504 167 R N -0.362 120.079 120.500 -0.099 0.000 2.115 167 R HA -0.094 4.250 4.340 0.007 0.000 0.226 167 R C 2.397 178.550 176.300 -0.246 0.000 1.100 167 R CA 1.100 57.085 56.100 -0.192 0.000 0.980 167 R CB -0.419 29.848 30.300 -0.056 0.000 0.875 167 R HN 0.399 nan 8.270 nan 0.000 0.445 168 L N 0.641 121.714 121.223 -0.250 0.000 2.056 168 L HA -0.150 4.194 4.340 0.007 0.000 0.207 168 L C 1.819 178.430 176.870 -0.432 0.000 1.078 168 L CA 1.363 56.020 54.840 -0.305 0.000 0.749 168 L CB -0.086 41.819 42.059 -0.256 0.000 0.901 168 L HN 0.252 nan 8.230 nan 0.000 0.433 169 L N -0.322 120.584 121.223 -0.528 0.000 2.131 169 L HA -0.096 4.249 4.340 0.007 0.000 0.206 169 L C 2.538 179.057 176.870 -0.586 0.000 1.087 169 L CA 2.186 56.597 54.840 -0.715 0.000 0.767 169 L CB -1.260 40.273 42.059 -0.876 0.000 0.917 169 L HN 0.473 nan 8.230 nan 0.000 0.441 170 T N -5.887 108.357 114.554 -0.517 0.000 2.969 170 T HA 0.133 4.487 4.350 0.007 0.000 0.250 170 T C 0.954 175.506 174.700 -0.248 0.000 1.021 170 T CA -0.167 61.702 62.100 -0.384 0.000 1.003 170 T CB 0.039 68.593 68.868 -0.524 0.000 1.040 170 T HN 0.041 nan 8.240 nan 0.000 0.492 171 S N 4.233 119.807 115.700 -0.210 0.000 2.562 171 S HA 0.266 4.740 4.470 0.007 0.000 0.281 171 S C -1.664 172.962 174.600 0.043 0.000 1.333 171 S CA -0.846 57.318 58.200 -0.059 0.000 1.052 171 S CB 1.062 64.263 63.200 0.001 0.000 0.884 171 S HN 0.366 nan 8.310 nan 0.000 0.506 172 P HA 0.270 nan 4.420 nan 0.000 0.255 172 P C -0.359 177.052 177.300 0.184 0.000 1.248 172 P CA 0.229 63.406 63.100 0.128 0.000 0.807 172 P CB 0.132 31.867 31.700 0.058 0.000 1.150 173 A N -0.343 122.576 122.820 0.165 0.000 2.549 173 A HA 0.670 4.994 4.320 0.007 0.000 0.297 173 A C -0.685 176.880 177.584 -0.031 0.000 1.061 173 A CA -0.654 51.353 52.037 -0.049 0.000 0.690 173 A CB 1.101 20.058 19.000 -0.072 0.000 1.287 173 A HN 0.040 nan 8.150 nan 0.000 0.402 174 A N 2.030 124.605 122.820 -0.408 0.000 2.545 174 A HA 0.473 4.797 4.320 0.007 0.000 0.253 174 A C 0.120 177.666 177.584 -0.062 0.000 1.074 174 A CA 1.072 52.981 52.037 -0.213 0.000 0.760 174 A CB -0.629 18.147 19.000 -0.374 0.000 1.005 174 A HN 1.164 nan 8.150 nan 0.000 0.506 175 D N 0.868 121.276 120.400 0.014 0.000 2.895 175 D HA 0.507 5.152 4.640 0.007 0.000 0.320 175 D C 0.797 177.081 176.300 -0.027 0.000 1.249 175 D CA 0.043 54.033 54.000 -0.018 0.000 0.997 175 D CB 0.544 41.338 40.800 -0.010 0.000 1.430 175 D HN 0.414 nan 8.370 nan 0.000 0.558 176 A N -0.281 122.508 122.820 -0.051 0.000 2.032 176 A HA 0.053 4.377 4.320 0.007 0.000 0.221 176 A C 2.008 179.541 177.584 -0.085 0.000 1.165 176 A CA 2.371 54.358 52.037 -0.084 0.000 0.645 176 A CB -1.619 17.315 19.000 -0.110 0.000 0.807 176 A HN 0.691 nan 8.150 nan 0.000 0.453 177 G N -0.332 108.429 108.800 -0.066 0.000 2.470 177 G HA2 -0.249 3.716 3.960 0.007 0.000 0.220 177 G HA3 -0.249 3.716 3.960 0.007 0.000 0.220 177 G C 1.270 176.122 174.900 -0.080 0.000 1.121 177 G CA 0.859 45.910 45.100 -0.082 0.000 0.766 177 G HN 0.755 nan 8.290 nan 0.000 0.553 178 N N 0.460 119.131 118.700 -0.049 0.000 2.364 178 N HA -0.137 4.607 4.740 0.007 0.000 0.183 178 N C 2.415 177.903 175.510 -0.037 0.000 1.022 178 N CA 1.401 54.421 53.050 -0.049 0.000 0.883 178 N CB -0.153 38.344 38.487 0.017 0.000 0.965 178 N HN 0.490 nan 8.380 nan 0.000 0.438 179 T N -0.453 114.094 114.554 -0.010 0.000 2.929 179 T HA -0.053 4.302 4.350 0.007 0.000 0.271 179 T C 1.796 176.659 174.700 0.272 0.000 1.085 179 T CA 0.647 62.788 62.100 0.070 0.000 1.125 179 T CB -0.344 68.468 68.868 -0.093 0.000 0.874 179 T HN 0.178 nan 8.240 nan 0.000 0.494 180 L N -0.616 120.725 121.223 0.197 0.000 2.478 180 L HA 0.273 4.617 4.340 0.007 0.000 0.223 180 L C 2.365 179.435 176.870 0.335 0.000 1.140 180 L CA 0.731 55.807 54.840 0.394 0.000 0.842 180 L CB -0.464 41.778 42.059 0.306 0.000 0.953 180 L HN 0.317 nan 8.230 nan 0.000 0.452 181 M N -0.895 118.676 119.600 -0.049 0.000 2.371 181 M HA 0.255 4.739 4.480 0.007 0.000 0.246 181 M C 1.127 177.395 176.300 -0.053 0.000 1.103 181 M CA 0.342 55.403 55.300 -0.397 0.000 1.010 181 M CB 0.761 32.787 32.600 -0.956 0.000 1.457 181 M HN 0.268 nan 8.290 nan 0.000 0.486 182 G N 2.166 111.062 108.800 0.159 0.000 2.147 182 G HA2 -0.241 3.723 3.960 0.007 0.000 0.244 182 G HA3 -0.241 3.723 3.960 0.007 0.000 0.244 182 G C -0.247 174.750 174.900 0.161 0.000 1.005 182 G CA 0.437 45.681 45.100 0.241 0.000 0.713 182 G HN 0.588 nan 8.290 nan 0.000 0.515 183 Q N -1.055 118.800 119.800 0.091 0.000 2.399 183 Q HA 0.819 5.163 4.340 0.007 0.000 0.276 183 Q C -0.294 175.731 176.000 0.041 0.000 1.098 183 Q CA -1.203 54.632 55.803 0.054 0.000 0.827 183 Q CB 1.795 30.539 28.738 0.011 0.000 1.386 183 Q HN 0.154 nan 8.270 nan 0.000 0.443 184 K N 1.734 122.152 120.400 0.029 0.000 2.174 184 K HA 0.380 4.705 4.320 0.007 0.000 0.275 184 K C -2.049 174.542 176.600 -0.015 0.000 1.015 184 K CA -1.686 54.604 56.287 0.004 0.000 0.933 184 K CB 0.619 33.123 32.500 0.006 0.000 1.025 184 K HN 0.557 nan 8.250 nan 0.000 0.463 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 185 P CB 0.000 31.671 31.700 -0.049 0.000 0.726