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 3g4s_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.672 176.600 0.120 0.000 0.988 4 K CA 0.000 56.356 56.287 0.115 0.000 0.838 4 K CB 0.000 32.617 32.500 0.194 0.000 1.064 5 P HA 0.197 nan 4.420 nan 0.000 0.271 5 P C 0.351 177.703 177.300 0.087 0.000 1.216 5 P CA -0.122 63.012 63.100 0.057 0.000 0.771 5 P CB 0.695 32.404 31.700 0.013 0.000 0.864 6 A N 2.464 125.346 122.820 0.104 0.000 2.178 6 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 6 A C 2.035 179.663 177.584 0.072 0.000 1.157 6 A CA 1.514 53.638 52.037 0.145 0.000 0.689 6 A CB -1.157 17.909 19.000 0.110 0.000 0.787 6 A HN 0.612 nan 8.150 nan 0.000 0.465 7 S N -0.470 115.235 115.700 0.008 0.000 2.440 7 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 7 S C 1.721 176.258 174.600 -0.106 0.000 1.010 7 S CA 1.663 59.842 58.200 -0.036 0.000 0.972 7 S CB -0.581 62.596 63.200 -0.037 0.000 0.774 7 S HN 0.580 nan 8.310 nan 0.000 0.501 8 M N -0.539 118.930 119.600 -0.218 0.000 2.388 8 M HA 0.189 4.669 4.480 -0.000 0.000 0.265 8 M C 0.938 176.899 176.300 -0.565 0.000 1.088 8 M CA 1.065 56.072 55.300 -0.488 0.000 1.134 8 M CB -0.124 31.964 32.600 -0.852 0.000 1.384 8 M HN 0.383 nan 8.290 nan 0.000 0.447 9 Y N -1.025 119.266 120.300 -0.015 0.000 2.527 9 Y HA 0.240 4.790 4.550 -0.000 0.000 0.247 9 Y C 2.099 177.994 175.900 -0.008 0.000 1.138 9 Y CA -0.584 57.508 58.100 -0.015 0.000 1.228 9 Y CB -0.195 38.257 38.460 -0.014 0.000 1.252 9 Y HN 0.119 nan 8.280 nan 0.000 0.531 10 R N 0.672 121.236 120.500 0.107 0.000 2.120 10 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 10 R C -0.381 175.944 176.300 0.042 0.000 1.123 10 R CA 1.287 57.428 56.100 0.068 0.000 0.975 10 R CB -0.406 29.920 30.300 0.043 0.000 0.866 10 R HN 0.142 nan 8.270 nan 0.000 0.446 11 D N 1.142 121.557 120.400 0.025 0.000 2.283 11 D HA 0.216 4.856 4.640 -0.000 0.000 0.248 11 D C -0.257 176.058 176.300 0.023 0.000 1.072 11 D CA -0.281 53.727 54.000 0.013 0.000 0.929 11 D CB 1.657 42.453 40.800 -0.006 0.000 1.182 11 D HN 0.097 nan 8.370 nan 0.000 0.433 12 I N 1.558 122.139 120.570 0.019 0.000 2.307 12 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 12 I C 0.077 176.202 176.117 0.013 0.000 1.054 12 I CA -0.036 61.278 61.300 0.024 0.000 1.218 12 I CB 0.570 38.585 38.000 0.025 0.000 1.398 12 I HN 0.369 nan 8.210 nan 0.000 0.475 13 D N 3.336 123.742 120.400 0.010 0.000 2.335 13 D HA 0.069 4.709 4.640 -0.000 0.000 0.284 13 D C 0.255 176.554 176.300 -0.003 0.000 1.096 13 D CA -0.168 53.832 54.000 -0.001 0.000 0.844 13 D CB 0.309 41.101 40.800 -0.013 0.000 1.454 13 D HN 0.098 nan 8.370 nan 0.000 0.526 14 K N 1.210 121.610 120.400 0.000 0.000 2.118 14 K HA 0.440 4.760 4.320 -0.000 0.000 0.264 14 K C -2.291 174.320 176.600 0.019 0.000 1.000 14 K CA -1.434 54.847 56.287 -0.009 0.000 0.929 14 K CB 0.683 33.167 32.500 -0.026 0.000 1.021 14 K HN 0.015 nan 8.250 nan 0.000 0.463 15 P HA 0.022 nan 4.420 nan 0.000 0.274 15 P C -1.054 176.308 177.300 0.103 0.000 1.260 15 P CA -0.375 62.759 63.100 0.057 0.000 0.793 15 P CB 0.352 32.089 31.700 0.060 0.000 1.048 16 A N 0.974 123.857 122.820 0.105 0.000 2.444 16 A HA 0.118 4.438 4.320 -0.000 0.000 0.287 16 A C -0.928 176.775 177.584 0.199 0.000 1.195 16 A CA 0.312 52.423 52.037 0.122 0.000 0.858 16 A CB -1.374 17.671 19.000 0.076 0.000 1.117 16 A HN 0.494 nan 8.150 nan 0.000 0.521 17 Y N 3.742 124.073 120.300 0.052 0.000 2.919 17 Y HA 0.361 4.911 4.550 -0.000 0.000 0.341 17 Y C 1.201 177.144 175.900 0.072 0.000 1.045 17 Y CA -0.094 58.048 58.100 0.070 0.000 1.218 17 Y CB 0.820 39.322 38.460 0.070 0.000 1.137 17 Y HN 0.701 nan 8.280 nan 0.000 0.577 18 T N -1.221 113.310 114.554 -0.037 0.000 2.954 18 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 18 T C 0.529 175.180 174.700 -0.082 0.000 0.983 18 T CA -0.298 61.772 62.100 -0.051 0.000 0.941 18 T CB 0.072 68.938 68.868 -0.003 0.000 1.141 18 T HN 0.199 nan 8.240 nan 0.000 0.500 19 R N 2.867 123.331 120.500 -0.060 0.000 2.498 19 R HA 0.230 4.570 4.340 -0.000 0.000 0.334 19 R C 0.918 177.188 176.300 -0.050 0.000 1.106 19 R CA -0.036 56.062 56.100 -0.003 0.000 0.995 19 R CB -0.250 30.157 30.300 0.178 0.000 0.989 19 R HN 0.513 nan 8.270 nan 0.000 0.455 20 R N 1.687 122.141 120.500 -0.077 0.000 2.285 20 R HA -0.104 4.236 4.340 -0.000 0.000 0.213 20 R C 1.259 177.489 176.300 -0.117 0.000 1.068 20 R CA 0.915 56.965 56.100 -0.085 0.000 1.004 20 R CB 0.234 30.500 30.300 -0.057 0.000 0.873 20 R HN 0.597 nan 8.270 nan 0.000 0.467 21 E N -0.422 119.655 120.200 -0.204 0.000 2.502 21 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 21 E C 0.505 176.782 176.600 -0.538 0.000 1.062 21 E CA 0.856 57.036 56.400 -0.367 0.000 0.867 21 E CB 0.093 29.513 29.700 -0.467 0.000 0.888 21 E HN 0.508 nan 8.360 nan 0.000 0.510 22 Y N 0.272 120.542 120.300 -0.049 0.000 2.512 22 Y HA 0.353 4.903 4.550 -0.000 0.000 0.268 22 Y C 1.033 176.914 175.900 -0.032 0.000 1.102 22 Y CA -0.550 57.529 58.100 -0.034 0.000 1.261 22 Y CB 1.016 39.459 38.460 -0.028 0.000 1.250 22 Y HN -0.142 nan 8.280 nan 0.000 0.506 23 I N 1.691 122.286 120.570 0.041 0.000 2.336 23 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 23 I C -0.269 175.853 176.117 0.009 0.000 0.991 23 I CA -0.479 60.820 61.300 -0.002 0.000 1.227 23 I CB 1.454 39.336 38.000 -0.197 0.000 1.366 23 I HN -0.019 nan 8.210 nan 0.000 0.466 24 T N 0.831 115.415 114.554 0.050 0.000 2.893 24 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 24 T C 0.442 175.171 174.700 0.049 0.000 1.028 24 T CA -0.358 61.763 62.100 0.036 0.000 0.995 24 T CB 1.809 70.698 68.868 0.035 0.000 1.051 24 T HN 1.082 nan 8.240 nan 0.000 0.470 25 G N 1.720 110.540 108.800 0.034 0.000 2.204 25 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 25 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 25 G C -0.166 174.755 174.900 0.036 0.000 1.062 25 G CA -0.212 44.911 45.100 0.038 0.000 0.798 25 G HN 0.993 nan 8.290 nan 0.000 0.496 26 I N 1.051 121.636 120.570 0.026 0.000 2.396 26 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 26 I C -1.512 174.618 176.117 0.021 0.000 1.056 26 I CA -2.012 59.298 61.300 0.017 0.000 1.365 26 I CB 0.759 38.761 38.000 0.003 0.000 1.407 26 I HN -0.081 nan 8.210 nan 0.000 0.509 27 P HA 0.146 nan 4.420 nan 0.000 0.271 27 P C 0.373 177.717 177.300 0.072 0.000 1.220 27 P CA -0.176 62.953 63.100 0.049 0.000 0.768 27 P CB 0.633 32.367 31.700 0.057 0.000 0.848 28 G N 1.863 110.713 108.800 0.084 0.000 2.664 28 G HA2 0.156 4.116 3.960 -0.000 0.000 0.242 28 G HA3 0.156 4.116 3.960 -0.000 0.000 0.242 28 G C 0.045 175.046 174.900 0.170 0.000 1.225 28 G CA -0.359 44.799 45.100 0.098 0.000 0.849 28 G HN 0.512 nan 8.290 nan 0.000 0.581 29 S N -0.770 115.028 115.700 0.164 0.000 2.537 29 S HA 0.059 4.529 4.470 -0.000 0.000 0.286 29 S C 1.490 176.111 174.600 0.035 0.000 1.299 29 S CA -0.194 58.123 58.200 0.195 0.000 1.067 29 S CB 0.489 63.778 63.200 0.149 0.000 0.864 29 S HN 0.561 nan 8.310 nan 0.000 0.494 30 K N 3.300 123.598 120.400 -0.169 0.000 2.365 30 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 30 K C 0.205 176.714 176.600 -0.150 0.000 1.042 30 K CA 0.406 56.531 56.287 -0.269 0.000 0.987 30 K CB -0.017 32.154 32.500 -0.548 0.000 0.779 30 K HN 0.638 nan 8.250 nan 0.000 0.484 31 I N 0.590 121.094 120.570 -0.111 0.000 2.588 31 I HA -0.060 4.110 4.170 -0.000 0.000 0.283 31 I C 1.119 177.195 176.117 -0.067 0.000 1.119 31 I CA -0.189 61.038 61.300 -0.123 0.000 1.419 31 I CB 1.436 39.310 38.000 -0.211 0.000 1.394 31 I HN 0.041 nan 8.210 nan 0.000 0.562 32 A N 5.207 127.984 122.820 -0.073 0.000 1.938 32 A HA 0.193 4.513 4.320 -0.000 0.000 0.207 32 A C 0.745 178.330 177.584 0.001 0.000 1.292 32 A CA 0.387 52.412 52.037 -0.020 0.000 0.700 32 A CB 0.184 19.174 19.000 -0.017 0.000 0.947 32 A HN 0.750 nan 8.150 nan 0.000 0.476 33 Q N -1.021 118.754 119.800 -0.042 0.000 2.330 33 Q HA 0.471 4.811 4.340 -0.000 0.000 0.269 33 Q C -0.625 175.323 176.000 -0.085 0.000 1.022 33 Q CA -0.349 55.450 55.803 -0.005 0.000 0.796 33 Q CB 1.674 30.421 28.738 0.015 0.000 1.271 33 Q HN 0.638 nan 8.270 nan 0.000 0.450 34 H N 0.143 119.210 119.070 -0.006 0.000 2.582 34 H HA 0.156 4.712 4.556 -0.000 0.000 0.269 34 H C -0.418 174.934 175.328 0.040 0.000 0.962 34 H CA 0.421 56.442 56.048 -0.045 0.000 1.230 34 H CB 0.874 30.555 29.762 -0.134 0.000 1.445 34 H HN 0.085 nan 8.280 nan 0.000 0.528 35 K N 1.256 121.755 120.400 0.164 0.000 2.425 35 K HA 0.357 4.677 4.320 -0.000 0.000 0.259 35 K C -0.902 175.746 176.600 0.079 0.000 0.978 35 K CA -0.103 56.263 56.287 0.132 0.000 0.883 35 K CB 2.079 34.652 32.500 0.122 0.000 1.110 35 K HN 0.121 nan 8.250 nan 0.000 0.436 36 M N 0.209 119.851 119.600 0.070 0.000 2.724 36 M HA 0.533 5.013 4.480 -0.000 0.000 0.310 36 M C 0.831 177.052 176.300 -0.131 0.000 1.217 36 M CA 0.066 55.378 55.300 0.020 0.000 0.894 36 M CB 2.053 34.712 32.600 0.097 0.000 1.719 36 M HN 0.858 nan 8.290 nan 0.000 0.479 37 G N 1.016 109.638 108.800 -0.297 0.000 2.496 37 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.243 37 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.243 37 G C -0.639 174.053 174.900 -0.347 0.000 1.176 37 G CA -0.619 44.035 45.100 -0.743 0.000 0.940 37 G HN 0.667 nan 8.290 nan 0.000 0.573 38 R N 1.549 121.874 120.500 -0.292 0.000 2.369 38 R HA 0.303 4.643 4.340 -0.000 0.000 0.310 38 R C 1.285 177.562 176.300 -0.038 0.000 1.141 38 R CA 0.162 56.201 56.100 -0.101 0.000 1.116 38 R CB 0.592 30.873 30.300 -0.031 0.000 1.135 38 R HN 0.661 nan 8.270 nan 0.000 0.529 39 K N 0.997 121.380 120.400 -0.028 0.000 2.551 39 K HA -0.071 4.249 4.320 -0.000 0.000 0.192 39 K C 0.755 177.362 176.600 0.013 0.000 1.027 39 K CA 0.740 57.030 56.287 0.005 0.000 1.059 39 K CB 0.370 32.880 32.500 0.016 0.000 0.831 39 K HN 0.451 nan 8.250 nan 0.000 0.508 40 Q N 0.781 120.586 119.800 0.009 0.000 2.339 40 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 40 Q C 0.195 176.199 176.000 0.007 0.000 0.925 40 Q CA 0.341 56.149 55.803 0.007 0.000 0.898 40 Q CB 0.472 29.212 28.738 0.003 0.000 1.013 40 Q HN 0.212 nan 8.270 nan 0.000 0.504 41 K N 1.121 121.535 120.400 0.023 0.000 2.098 41 K HA 0.133 4.453 4.320 -0.000 0.000 0.261 41 K C -0.993 175.628 176.600 0.036 0.000 0.987 41 K CA -0.368 55.932 56.287 0.021 0.000 0.916 41 K CB 1.009 33.538 32.500 0.048 0.000 1.039 41 K HN -0.140 nan 8.250 nan 0.000 0.455 42 D N 0.619 121.015 120.400 -0.007 0.000 2.354 42 D HA 0.152 4.792 4.640 -0.000 0.000 0.247 42 D C 0.583 176.883 176.300 0.001 0.000 1.138 42 D CA 0.121 54.105 54.000 -0.028 0.000 0.958 42 D CB 1.274 42.043 40.800 -0.052 0.000 1.144 42 D HN 0.574 nan 8.370 nan 0.000 0.458 43 A N 0.752 123.483 122.820 -0.148 0.000 2.119 43 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 43 A C 1.269 178.798 177.584 -0.092 0.000 1.152 43 A CA 0.833 52.651 52.037 -0.365 0.000 0.708 43 A CB -0.038 18.359 19.000 -1.005 0.000 0.805 43 A HN 0.489 nan 8.150 nan 0.000 0.460 44 D N 0.231 120.597 120.400 -0.058 0.000 2.347 44 D HA -0.047 4.593 4.640 -0.000 0.000 0.213 44 D C 0.216 176.502 176.300 -0.024 0.000 0.985 44 D CA 0.486 54.478 54.000 -0.014 0.000 0.879 44 D CB -0.079 40.706 40.800 -0.026 0.000 0.919 44 D HN 0.330 nan 8.370 nan 0.000 0.526 45 D N -0.333 120.013 120.400 -0.090 0.000 2.349 45 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 45 D C -0.114 175.959 176.300 -0.378 0.000 1.029 45 D CA 0.265 54.117 54.000 -0.247 0.000 0.879 45 D CB 0.129 40.709 40.800 -0.367 0.000 0.906 45 D HN 0.299 nan 8.370 nan 0.000 0.528 46 Y N -0.435 119.879 120.300 0.023 0.000 2.377 46 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 46 Y C -1.456 174.487 175.900 0.072 0.000 1.011 46 Y CA -2.044 56.094 58.100 0.064 0.000 1.093 46 Y CB 1.923 40.456 38.460 0.121 0.000 1.201 46 Y HN -0.210 nan 8.280 nan 0.000 0.455 47 P HA -0.034 nan 4.420 nan 0.000 0.227 47 P C -0.646 176.742 177.300 0.148 0.000 1.161 47 P CA 0.798 63.982 63.100 0.141 0.000 0.788 47 P CB 0.377 32.138 31.700 0.102 0.000 0.822 48 V N -0.117 119.906 119.914 0.181 0.000 2.581 48 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 48 V C -0.174 176.018 176.094 0.164 0.000 1.041 48 V CA -0.658 61.722 62.300 0.133 0.000 0.907 48 V CB 1.872 33.740 31.823 0.075 0.000 0.994 48 V HN -0.112 nan 8.190 nan 0.000 0.442 49 Q N 3.642 123.516 119.800 0.124 0.000 3.021 49 Q HA 0.513 4.853 4.340 -0.000 0.000 0.234 49 Q C -1.613 174.409 176.000 0.036 0.000 0.930 49 Q CA -0.281 55.584 55.803 0.104 0.000 0.714 49 Q CB 1.140 30.010 28.738 0.220 0.000 1.325 49 Q HN 0.855 nan 8.270 nan 0.000 0.473 50 I N 1.784 122.350 120.570 -0.007 0.000 2.321 50 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 50 I C -0.104 176.140 176.117 0.212 0.000 0.998 50 I CA -0.469 60.869 61.300 0.062 0.000 1.227 50 I CB 1.760 39.762 38.000 0.004 0.000 1.368 50 I HN 0.358 nan 8.210 nan 0.000 0.466 51 S N 6.017 121.853 115.700 0.227 0.000 2.621 51 S HA 0.577 5.047 4.470 -0.000 0.000 0.302 51 S C -0.603 174.089 174.600 0.154 0.000 1.093 51 S CA -0.617 57.716 58.200 0.222 0.000 1.017 51 S CB 2.152 65.401 63.200 0.082 0.000 1.077 51 S HN 0.416 nan 8.310 nan 0.000 0.517 52 L N 2.826 123.970 121.223 -0.133 0.000 2.264 52 L HA 0.539 4.879 4.340 -0.000 0.000 0.287 52 L C -1.136 175.685 176.870 -0.081 0.000 1.039 52 L CA -0.059 54.642 54.840 -0.233 0.000 0.829 52 L CB -0.135 41.552 42.059 -0.621 0.000 1.211 52 L HN 0.572 nan 8.230 nan 0.000 0.427 53 I N 5.336 125.896 120.570 -0.017 0.000 2.353 53 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 53 I C -0.315 175.791 176.117 -0.019 0.000 0.992 53 I CA -0.797 60.496 61.300 -0.012 0.000 1.268 53 I CB 1.724 39.728 38.000 0.007 0.000 1.387 53 I HN 0.207 nan 8.210 nan 0.000 0.478 54 V N 7.332 127.231 119.914 -0.025 0.000 2.432 54 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 54 V C 1.086 177.165 176.094 -0.025 0.000 1.046 54 V CA 0.042 62.326 62.300 -0.027 0.000 0.945 54 V CB 1.001 32.807 31.823 -0.028 0.000 0.992 54 V HN 0.802 nan 8.190 nan 0.000 0.471 55 E N 2.908 123.088 120.200 -0.034 0.000 2.158 55 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 55 E C 0.214 176.799 176.600 -0.024 0.000 0.982 55 E CA 0.630 57.011 56.400 -0.031 0.000 0.823 55 E CB 0.431 30.104 29.700 -0.045 0.000 0.766 55 E HN 0.732 nan 8.360 nan 0.000 0.468 56 E N 0.670 120.856 120.200 -0.023 0.000 2.191 56 E HA 0.207 4.557 4.350 -0.000 0.000 0.274 56 E C -1.015 175.580 176.600 -0.009 0.000 0.948 56 E CA -0.350 56.040 56.400 -0.016 0.000 0.802 56 E CB 1.830 31.520 29.700 -0.017 0.000 1.137 56 E HN -0.171 nan 8.360 nan 0.000 0.397 57 T N 2.454 117.005 114.554 -0.005 0.000 2.775 57 T HA 0.200 4.549 4.350 -0.000 0.000 0.281 57 T C 0.160 174.863 174.700 0.005 0.000 0.908 57 T CA -0.342 61.758 62.100 0.001 0.000 1.123 57 T CB -0.562 68.308 68.868 0.003 0.000 0.879 57 T HN 0.286 nan 8.240 nan 0.000 0.547 58 V N 1.819 121.737 119.914 0.006 0.000 3.229 58 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 58 V C -0.464 175.642 176.094 0.020 0.000 1.206 58 V CA -1.319 60.989 62.300 0.013 0.000 1.051 58 V CB 2.145 33.975 31.823 0.011 0.000 1.183 58 V HN 0.597 nan 8.190 nan 0.000 0.466 59 Q N 0.711 120.529 119.800 0.031 0.000 2.695 59 Q HA 0.553 4.893 4.340 -0.000 0.000 0.246 59 Q C -1.732 174.294 176.000 0.042 0.000 0.961 59 Q CA -0.378 55.449 55.803 0.039 0.000 0.708 59 Q CB 1.195 29.968 28.738 0.057 0.000 1.282 59 Q HN 0.804 nan 8.270 nan 0.000 0.482 60 L N 3.148 124.385 121.223 0.024 0.000 2.290 60 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 60 L C 0.467 177.348 176.870 0.018 0.000 1.078 60 L CA -0.577 54.277 54.840 0.023 0.000 0.815 60 L CB 0.653 42.715 42.059 0.005 0.000 1.162 60 L HN 0.392 nan 8.230 nan 0.000 0.435 61 R N 1.195 121.714 120.500 0.032 0.000 2.738 61 R HA 0.035 4.375 4.340 -0.000 0.000 0.268 61 R C 1.243 177.611 176.300 0.112 0.000 1.062 61 R CA -0.569 55.548 56.100 0.029 0.000 1.158 61 R CB 0.388 30.703 30.300 0.025 0.000 1.046 61 R HN 0.658 nan 8.270 nan 0.000 0.493 62 H N 0.551 119.589 119.070 -0.053 0.000 2.489 62 H HA -0.042 4.514 4.556 -0.000 0.000 0.293 62 H C 1.532 176.835 175.328 -0.041 0.000 1.066 62 H CA 1.517 57.534 56.048 -0.051 0.000 1.305 62 H CB -0.655 29.080 29.762 -0.046 0.000 1.386 62 H HN 0.772 nan 8.280 nan 0.000 0.551 63 G N 0.023 108.919 108.800 0.160 0.000 2.408 63 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 63 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 63 G C 1.769 176.673 174.900 0.007 0.000 1.156 63 G CA 0.631 45.711 45.100 -0.033 0.000 0.793 63 G HN 0.503 nan 8.290 nan 0.000 0.535 64 S N 0.323 116.054 115.700 0.051 0.000 2.428 64 S HA 0.032 4.501 4.470 -0.000 0.000 0.230 64 S C 2.132 176.763 174.600 0.052 0.000 1.014 64 S CA 0.289 58.518 58.200 0.048 0.000 0.957 64 S CB -0.042 63.192 63.200 0.057 0.000 0.784 64 S HN 0.118 nan 8.310 nan 0.000 0.499 65 L N 1.721 122.966 121.223 0.036 0.000 2.068 65 L HA 0.064 4.404 4.340 -0.000 0.000 0.204 65 L C 2.521 179.419 176.870 0.046 0.000 1.076 65 L CA 1.668 56.524 54.840 0.027 0.000 0.753 65 L CB -1.282 40.751 42.059 -0.043 0.000 0.910 65 L HN 0.260 nan 8.230 nan 0.000 0.439 66 E N 0.061 120.250 120.200 -0.018 0.000 2.077 66 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 66 E C 2.113 178.704 176.600 -0.015 0.000 0.989 66 E CA 1.585 57.959 56.400 -0.044 0.000 0.800 66 E CB -0.158 29.482 29.700 -0.101 0.000 0.746 66 E HN 0.329 nan 8.360 nan 0.000 0.452 67 A N 0.314 123.131 122.820 -0.006 0.000 1.930 67 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 67 A C 2.372 179.957 177.584 0.001 0.000 1.175 67 A CA 1.890 53.923 52.037 -0.006 0.000 0.627 67 A CB -0.782 18.217 19.000 -0.001 0.000 0.815 67 A HN 0.424 nan 8.150 nan 0.000 0.443 68 S N -1.296 114.431 115.700 0.045 0.000 2.527 68 S HA 0.028 4.498 4.470 -0.000 0.000 0.222 68 S C 1.850 176.410 174.600 -0.067 0.000 0.985 68 S CA 0.684 58.904 58.200 0.033 0.000 0.921 68 S CB -0.157 63.134 63.200 0.151 0.000 0.772 68 S HN 0.580 nan 8.310 nan 0.000 0.529 69 R N -0.070 120.450 120.500 0.033 0.000 2.128 69 R HA 0.228 4.568 4.340 -0.000 0.000 0.211 69 R C 2.011 178.267 176.300 -0.074 0.000 1.067 69 R CA 0.495 56.577 56.100 -0.031 0.000 1.010 69 R CB -0.383 30.011 30.300 0.157 0.000 0.922 69 R HN 0.421 nan 8.270 nan 0.000 0.457 70 L N 1.186 122.384 121.223 -0.042 0.000 1.937 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 70 L C 2.240 179.079 176.870 -0.052 0.000 1.077 70 L CA 2.505 57.321 54.840 -0.040 0.000 0.758 70 L CB -0.807 41.232 42.059 -0.033 0.000 0.888 70 L HN 0.254 nan 8.230 nan 0.000 0.433 71 S N -0.939 114.726 115.700 -0.059 0.000 2.537 71 S HA -0.038 4.432 4.470 -0.000 0.000 0.240 71 S C 1.780 176.329 174.600 -0.085 0.000 0.981 71 S CA 0.683 58.845 58.200 -0.064 0.000 0.948 71 S CB -0.643 62.517 63.200 -0.067 0.000 0.759 71 S HN 0.477 nan 8.310 nan 0.000 0.531 72 A N 2.407 125.155 122.820 -0.120 0.000 1.887 72 A HA 0.130 4.450 4.320 -0.000 0.000 0.212 72 A C 2.178 179.701 177.584 -0.101 0.000 1.198 72 A CA 0.882 52.831 52.037 -0.146 0.000 0.628 72 A CB -0.766 18.059 19.000 -0.292 0.000 0.847 72 A HN 0.616 nan 8.150 nan 0.000 0.449 73 N N -0.657 117.993 118.700 -0.084 0.000 2.354 73 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 73 N C 1.733 177.217 175.510 -0.043 0.000 1.021 73 N CA 0.291 53.321 53.050 -0.034 0.000 0.887 73 N CB -0.069 38.436 38.487 0.030 0.000 0.974 73 N HN 0.338 nan 8.380 nan 0.000 0.437 74 R N -0.625 119.855 120.500 -0.034 0.000 2.280 74 R HA -0.106 4.234 4.340 -0.000 0.000 0.207 74 R C 1.311 177.589 176.300 -0.036 0.000 1.043 74 R CA 0.628 56.709 56.100 -0.031 0.000 1.006 74 R CB -0.121 30.166 30.300 -0.021 0.000 0.885 74 R HN 0.370 nan 8.270 nan 0.000 0.467 75 H N -0.128 118.851 119.070 -0.152 0.000 2.465 75 H HA 0.127 4.683 4.556 -0.000 0.000 0.289 75 H C 1.658 176.839 175.328 -0.245 0.000 1.022 75 H CA 0.851 56.791 56.048 -0.179 0.000 1.340 75 H CB 0.239 29.896 29.762 -0.174 0.000 1.437 75 H HN 0.023 nan 8.280 nan 0.000 0.539 76 L N -0.306 120.740 121.223 -0.294 0.000 2.395 76 L HA 0.025 4.365 4.340 -0.000 0.000 0.218 76 L C 1.663 178.263 176.870 -0.451 0.000 1.130 76 L CA 0.519 55.037 54.840 -0.538 0.000 0.826 76 L CB 0.052 41.588 42.059 -0.871 0.000 0.941 76 L HN 0.312 nan 8.230 nan 0.000 0.451 77 I N -0.881 119.548 120.570 -0.235 0.000 2.703 77 I HA -0.152 4.018 4.170 -0.000 0.000 0.259 77 I C 2.529 178.560 176.117 -0.143 0.000 1.151 77 I CA 0.661 61.899 61.300 -0.103 0.000 1.470 77 I CB -0.035 37.952 38.000 -0.021 0.000 1.112 77 I HN 0.156 nan 8.210 nan 0.000 0.437 78 K N 0.881 121.157 120.400 -0.207 0.000 2.021 78 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 78 K C 1.895 178.317 176.600 -0.297 0.000 1.047 78 K CA 1.164 57.318 56.287 -0.222 0.000 0.943 78 K CB 0.217 32.581 32.500 -0.226 0.000 0.725 78 K HN 0.102 nan 8.250 nan 0.000 0.439 79 E N 0.517 120.440 120.200 -0.461 0.000 2.170 79 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 79 E C 1.773 178.155 176.600 -0.363 0.000 0.981 79 E CA 0.683 56.767 56.400 -0.526 0.000 0.830 79 E CB 0.289 29.452 29.700 -0.896 0.000 0.775 79 E HN 0.346 nan 8.360 nan 0.000 0.470 80 L N -0.527 120.525 121.223 -0.286 0.000 2.693 80 L HA 0.315 4.655 4.340 -0.000 0.000 0.235 80 L C 0.910 177.744 176.870 -0.059 0.000 1.127 80 L CA 0.102 54.855 54.840 -0.146 0.000 0.914 80 L CB 0.018 41.993 42.059 -0.139 0.000 1.193 80 L HN 0.022 nan 8.230 nan 0.000 0.502 81 G N 1.044 109.795 108.800 -0.080 0.000 2.756 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.678 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.678 81 G C 0.165 175.078 174.900 0.021 0.000 1.349 81 G CA -0.254 44.829 45.100 -0.028 0.000 0.847 81 G HN 0.282 nan 8.290 nan 0.000 0.548 82 E N 0.264 120.480 120.200 0.026 0.000 2.268 82 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 82 E C 1.120 177.768 176.600 0.080 0.000 0.995 82 E CA 1.337 57.766 56.400 0.049 0.000 0.836 82 E CB 0.130 29.845 29.700 0.025 0.000 0.763 82 E HN 0.544 nan 8.360 nan 0.000 0.491 83 E N 0.388 120.634 120.200 0.077 0.000 4.052 83 E HA 0.202 4.552 4.350 -0.000 0.000 0.219 83 E C -0.269 176.395 176.600 0.107 0.000 1.166 83 E CA -0.509 55.937 56.400 0.075 0.000 1.338 83 E CB 1.138 30.863 29.700 0.042 0.000 1.212 83 E HN 0.109 nan 8.360 nan 0.000 0.432 84 G N 0.357 109.277 108.800 0.199 0.000 2.621 84 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.271 84 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.271 84 G C -0.161 174.895 174.900 0.259 0.000 1.236 84 G CA -0.366 44.876 45.100 0.237 0.000 0.958 84 G HN 0.197 nan 8.290 nan 0.000 0.512 85 D N -0.532 120.024 120.400 0.260 0.000 2.896 85 D HA 0.368 5.008 4.640 -0.000 0.000 0.240 85 D C -0.472 176.042 176.300 0.356 0.000 1.193 85 D CA -0.271 53.903 54.000 0.291 0.000 0.983 85 D CB -0.447 40.504 40.800 0.253 0.000 1.074 85 D HN 0.391 nan 8.370 nan 0.000 0.496 86 Y N -1.566 118.764 120.300 0.050 0.000 2.677 86 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 86 Y C -1.662 174.171 175.900 -0.112 0.000 1.154 86 Y CA -1.484 56.516 58.100 -0.167 0.000 1.070 86 Y CB 1.188 39.572 38.460 -0.126 0.000 1.294 86 Y HN -0.077 nan 8.280 nan 0.000 0.475 87 K N 2.512 122.729 120.400 -0.305 0.000 2.690 87 K HA 0.430 4.750 4.320 -0.000 0.000 0.264 87 K C -2.051 174.610 176.600 0.101 0.000 1.040 87 K CA -0.697 55.468 56.287 -0.204 0.000 0.946 87 K CB 1.750 34.221 32.500 -0.049 0.000 1.268 87 K HN 0.938 nan 8.250 nan 0.000 0.473 88 M N 2.240 121.919 119.600 0.130 0.000 2.409 88 M HA 0.432 4.912 4.480 -0.000 0.000 0.329 88 M C -1.099 175.333 176.300 0.220 0.000 1.180 88 M CA 0.064 55.495 55.300 0.219 0.000 1.053 88 M CB 2.053 34.825 32.600 0.287 0.000 1.586 88 M HN 0.836 nan 8.290 nan 0.000 0.461 89 T N 3.799 118.505 114.554 0.253 0.000 2.956 89 T HA 0.468 4.818 4.350 -0.000 0.000 0.312 89 T C -1.617 173.239 174.700 0.260 0.000 1.151 89 T CA -0.649 61.602 62.100 0.252 0.000 1.024 89 T CB 1.667 70.707 68.868 0.286 0.000 1.140 89 T HN 0.573 nan 8.240 nan 0.000 0.473 90 L N 3.958 125.284 121.223 0.172 0.000 2.313 90 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 90 L C 1.300 178.172 176.870 0.004 0.000 1.028 90 L CA -0.515 54.301 54.840 -0.039 0.000 0.871 90 L CB 0.481 42.444 42.059 -0.159 0.000 1.242 90 L HN 0.681 nan 8.230 nan 0.000 0.434 91 R N 1.595 122.091 120.500 -0.006 0.000 2.323 91 R HA 0.145 4.485 4.340 -0.000 0.000 0.198 91 R C -0.031 176.332 176.300 0.105 0.000 0.988 91 R CA 0.130 56.282 56.100 0.087 0.000 1.041 91 R CB -0.213 30.144 30.300 0.095 0.000 0.926 91 R HN 0.276 nan 8.270 nan 0.000 0.476 92 K N 1.123 121.504 120.400 -0.032 0.000 2.098 92 K HA 0.348 4.668 4.320 -0.000 0.000 0.258 92 K C -0.988 175.571 176.600 -0.069 0.000 0.973 92 K CA -0.691 55.602 56.287 0.010 0.000 0.898 92 K CB 1.046 33.497 32.500 -0.083 0.000 1.057 92 K HN -0.101 nan 8.250 nan 0.000 0.447 93 F N 2.001 121.903 119.950 -0.079 0.000 2.556 93 F HA 0.288 4.815 4.527 -0.000 0.000 0.314 93 F C -1.925 173.652 175.800 -0.372 0.000 1.106 93 F CA -2.038 55.828 58.000 -0.224 0.000 0.911 93 F CB 2.191 40.960 39.000 -0.385 0.000 1.190 93 F HN 0.266 nan 8.300 nan 0.000 0.448 94 P HA 0.181 nan 4.420 nan 0.000 0.279 94 P C -0.399 176.782 177.300 -0.200 0.000 1.318 94 P CA 0.113 63.141 63.100 -0.120 0.000 0.819 94 P CB 0.642 32.327 31.700 -0.025 0.000 0.927 95 H N 0.974 120.082 119.070 0.065 0.000 2.800 95 H HA 0.089 4.645 4.556 -0.000 0.000 0.257 95 H C 0.624 175.960 175.328 0.013 0.000 0.967 95 H CA 0.173 56.243 56.048 0.035 0.000 1.192 95 H CB 0.314 30.096 29.762 0.033 0.000 1.441 95 H HN 0.361 nan 8.280 nan 0.000 0.461 96 Q N 2.672 122.553 119.800 0.135 0.000 2.300 96 Q HA 0.160 4.500 4.340 -0.000 0.000 0.262 96 Q C -0.728 175.307 176.000 0.059 0.000 1.109 96 Q CA -0.078 55.786 55.803 0.102 0.000 0.905 96 Q CB 0.107 28.903 28.738 0.097 0.000 1.280 96 Q HN -0.001 nan 8.270 nan 0.000 0.426 97 V N 6.426 126.394 119.914 0.089 0.000 2.572 97 V HA 0.135 4.255 4.120 -0.000 0.000 0.291 97 V C 0.386 176.584 176.094 0.173 0.000 1.039 97 V CA -0.109 62.244 62.300 0.088 0.000 1.055 97 V CB 0.189 32.033 31.823 0.035 0.000 0.969 97 V HN 0.671 nan 8.190 nan 0.000 0.482 98 L N 5.891 127.125 121.223 0.019 0.000 2.344 98 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 98 L C 0.232 177.101 176.870 -0.002 0.000 1.035 98 L CA -0.747 54.073 54.840 -0.032 0.000 0.807 98 L CB 1.313 43.179 42.059 -0.321 0.000 1.237 98 L HN 0.561 nan 8.230 nan 0.000 0.442 99 R N 0.532 121.047 120.500 0.026 0.000 2.919 99 R HA 0.667 5.007 4.340 -0.000 0.000 0.260 99 R C -1.159 175.194 176.300 0.089 0.000 1.067 99 R CA -0.910 55.178 56.100 -0.019 0.000 1.003 99 R CB 2.461 32.620 30.300 -0.235 0.000 1.192 99 R HN 0.555 nan 8.270 nan 0.000 0.488 100 E N 1.172 121.388 120.200 0.026 0.000 2.406 100 E HA 0.075 4.425 4.350 -0.000 0.000 0.297 100 E C -1.762 174.839 176.600 0.002 0.000 0.917 100 E CA -0.494 55.934 56.400 0.045 0.000 0.795 100 E CB 1.604 31.369 29.700 0.107 0.000 1.285 100 E HN 0.462 nan 8.360 nan 0.000 0.400 101 N N 4.099 122.788 118.700 -0.019 0.000 2.415 101 N HA 0.109 4.849 4.740 -0.000 0.000 0.250 101 N C -1.046 174.467 175.510 0.006 0.000 1.127 101 N CA 0.198 53.242 53.050 -0.011 0.000 0.945 101 N CB 0.269 38.743 38.487 -0.022 0.000 1.196 101 N HN 0.381 nan 8.380 nan 0.000 0.499 115 G N 0.041 108.847 108.800 0.010 0.000 2.464 115 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 115 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 115 G C 0.115 175.019 174.900 0.007 0.000 1.186 115 G CA 0.316 45.420 45.100 0.007 0.000 1.010 115 G HN 0.355 nan 8.290 nan 0.000 0.585 116 M N 1.015 120.619 119.600 0.007 0.000 2.428 116 M HA 0.213 4.693 4.480 -0.000 0.000 0.239 116 M C 1.302 177.612 176.300 0.016 0.000 1.121 116 M CA 0.134 55.439 55.300 0.008 0.000 1.019 116 M CB -0.389 32.213 32.600 0.003 0.000 1.485 116 M HN 0.490 nan 8.290 nan 0.000 0.484 117 R N 1.367 121.877 120.500 0.017 0.000 2.347 117 R HA 0.370 4.710 4.340 -0.000 0.000 0.304 117 R C 0.107 176.425 176.300 0.030 0.000 1.072 117 R CA 0.703 56.815 56.100 0.020 0.000 0.980 117 R CB 0.341 30.651 30.300 0.016 0.000 0.986 117 R HN 0.298 nan 8.270 nan 0.000 0.448 118 A N 3.218 126.061 122.820 0.038 0.000 2.546 118 A HA -0.193 4.126 4.320 -0.000 0.000 0.295 118 A C 0.963 178.593 177.584 0.077 0.000 1.455 118 A CA 0.683 52.754 52.037 0.058 0.000 0.730 118 A CB -1.848 17.182 19.000 0.050 0.000 1.111 118 A HN 1.029 nan 8.150 nan 0.000 0.411 119 A N -0.095 122.773 122.820 0.080 0.000 2.121 119 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 119 A C 0.694 178.332 177.584 0.089 0.000 1.154 119 A CA 1.098 53.175 52.037 0.067 0.000 0.679 119 A CB -0.153 18.874 19.000 0.045 0.000 0.795 119 A HN 1.659 nan 8.150 nan 0.000 0.458 120 F N 1.653 121.594 119.950 -0.015 0.000 2.519 120 F HA 0.417 4.944 4.527 -0.000 0.000 0.375 120 F C 1.209 177.006 175.800 -0.005 0.000 1.084 120 F CA -0.264 57.723 58.000 -0.022 0.000 1.147 120 F CB 0.060 39.048 39.000 -0.019 0.000 1.088 120 F HN 0.151 nan 8.300 nan 0.000 0.555 121 G N 5.812 114.485 108.800 -0.212 0.000 2.569 121 G HA2 0.218 4.178 3.960 -0.000 0.000 0.249 121 G HA3 0.218 4.178 3.960 -0.000 0.000 0.249 121 G C -0.748 174.131 174.900 -0.034 0.000 1.216 121 G CA -0.874 44.164 45.100 -0.104 0.000 0.845 121 G HN 0.790 nan 8.290 nan 0.000 0.568 122 K N -0.446 119.975 120.400 0.035 0.000 2.107 122 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 122 K C -0.582 176.052 176.600 0.057 0.000 1.012 122 K CA -0.809 55.525 56.287 0.078 0.000 0.920 122 K CB 1.133 33.678 32.500 0.075 0.000 1.033 122 K HN 0.173 nan 8.250 nan 0.000 0.478 123 I N 2.761 123.382 120.570 0.086 0.000 2.505 123 I HA -0.101 4.069 4.170 -0.000 0.000 0.287 123 I C 1.032 177.167 176.117 0.030 0.000 1.104 123 I CA 0.010 61.352 61.300 0.071 0.000 1.387 123 I CB 1.081 39.139 38.000 0.096 0.000 1.404 123 I HN 0.672 nan 8.210 nan 0.000 0.528 124 V N 2.981 122.891 119.914 -0.007 0.000 3.048 124 V HA 0.710 4.830 4.120 -0.000 0.000 0.241 124 V C 0.828 176.866 176.094 -0.093 0.000 1.129 124 V CA 0.796 63.075 62.300 -0.036 0.000 1.128 124 V CB -0.315 31.489 31.823 -0.031 0.000 0.849 124 V HN 0.783 nan 8.190 nan 0.000 0.475 125 G N -0.114 108.578 108.800 -0.181 0.000 2.561 125 G HA2 0.596 4.556 3.960 -0.000 0.000 0.310 125 G HA3 0.596 4.556 3.960 -0.000 0.000 0.310 125 G C -1.198 173.484 174.900 -0.363 0.000 1.292 125 G CA 0.153 45.065 45.100 -0.314 0.000 0.811 125 G HN 0.392 nan 8.290 nan 0.000 0.482 126 T N -1.131 113.064 114.554 -0.598 0.000 2.906 126 T HA 0.860 5.210 4.350 -0.000 0.000 0.295 126 T C -0.273 174.235 174.700 -0.319 0.000 1.061 126 T CA -0.067 61.809 62.100 -0.373 0.000 1.000 126 T CB 1.845 70.559 68.868 -0.257 0.000 1.103 126 T HN 1.776 nan 8.240 nan 0.000 0.486 127 A N 0.909 123.645 122.820 -0.140 0.000 2.566 127 A HA 0.963 5.283 4.320 -0.000 0.000 0.292 127 A C -1.106 176.471 177.584 -0.011 0.000 1.112 127 A CA -1.020 50.977 52.037 -0.066 0.000 0.707 127 A CB 1.368 20.341 19.000 -0.046 0.000 1.302 127 A HN 1.351 nan 8.150 nan 0.000 0.409 128 A N 0.980 123.800 122.820 0.001 0.000 2.303 128 A HA 0.676 4.996 4.320 -0.000 0.000 0.320 128 A C -0.170 177.433 177.584 0.032 0.000 1.192 128 A CA -0.654 51.395 52.037 0.021 0.000 0.821 128 A CB 0.566 19.561 19.000 -0.008 0.000 1.188 128 A HN 0.701 nan 8.150 nan 0.000 0.492 129 R N 1.857 122.392 120.500 0.058 0.000 2.242 129 R HA 0.362 4.702 4.340 -0.000 0.000 0.334 129 R C -1.065 175.256 176.300 0.035 0.000 1.071 129 R CA -0.071 56.059 56.100 0.049 0.000 0.922 129 R CB 0.629 30.965 30.300 0.060 0.000 1.023 129 R HN 0.448 nan 8.270 nan 0.000 0.458 130 V N 4.346 124.270 119.914 0.017 0.000 2.357 130 V HA 0.156 4.276 4.120 -0.000 0.000 0.284 130 V C 0.203 176.300 176.094 0.005 0.000 1.018 130 V CA -0.920 61.381 62.300 0.003 0.000 0.841 130 V CB 1.572 33.383 31.823 -0.020 0.000 0.991 130 V HN 0.573 nan 8.190 nan 0.000 0.437 131 Q N 2.382 122.186 119.800 0.007 0.000 2.312 131 Q HA 0.598 4.938 4.340 -0.000 0.000 0.236 131 Q C 0.352 176.352 176.000 0.000 0.000 0.965 131 Q CA -0.284 55.523 55.803 0.007 0.000 0.894 131 Q CB 1.830 30.574 28.738 0.011 0.000 1.225 131 Q HN 0.892 nan 8.270 nan 0.000 0.478 132 A N 0.060 122.880 122.820 -0.000 0.000 2.462 132 A HA 0.452 4.772 4.320 -0.000 0.000 0.243 132 A C 1.103 178.686 177.584 -0.002 0.000 1.076 132 A CA 0.829 52.863 52.037 -0.004 0.000 0.773 132 A CB -0.306 18.691 19.000 -0.005 0.000 1.010 132 A HN 0.936 nan 8.150 nan 0.000 0.493 133 G N 1.218 110.016 108.800 -0.004 0.000 2.217 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.246 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.246 133 G C 0.117 175.019 174.900 0.002 0.000 0.990 133 G CA 0.446 45.547 45.100 0.001 0.000 0.627 133 G HN 0.854 nan 8.290 nan 0.000 0.522 134 E N 0.544 120.742 120.200 -0.002 0.000 2.349 134 E HA 0.445 4.795 4.350 -0.000 0.000 0.262 134 E C 0.152 176.742 176.600 -0.016 0.000 1.088 134 E CA -0.286 56.111 56.400 -0.004 0.000 0.899 134 E CB 0.446 30.143 29.700 -0.005 0.000 1.044 134 E HN 0.492 nan 8.360 nan 0.000 0.420 135 Q N 1.744 121.535 119.800 -0.015 0.000 2.322 135 Q HA 0.125 4.465 4.340 -0.000 0.000 0.256 135 Q C 0.262 176.214 176.000 -0.080 0.000 0.960 135 Q CA -0.259 55.526 55.803 -0.030 0.000 0.934 135 Q CB 1.322 30.062 28.738 0.003 0.000 1.200 135 Q HN 0.424 nan 8.270 nan 0.000 0.435 136 L N 2.717 123.852 121.223 -0.148 0.000 2.084 136 L HA 0.216 4.556 4.340 -0.000 0.000 0.202 136 L C -0.392 176.185 176.870 -0.489 0.000 1.074 136 L CA 1.585 56.230 54.840 -0.324 0.000 0.757 136 L CB 0.413 42.250 42.059 -0.370 0.000 0.918 136 L HN 0.469 nan 8.230 nan 0.000 0.444 137 F N -1.152 118.688 119.950 -0.184 0.000 2.538 137 F HA 0.543 5.070 4.527 -0.000 0.000 0.325 137 F C -0.213 175.512 175.800 -0.125 0.000 1.066 137 F CA -0.737 57.154 58.000 -0.182 0.000 0.946 137 F CB 1.965 40.740 39.000 -0.375 0.000 1.199 137 F HN -0.385 nan 8.300 nan 0.000 0.473 138 T N 1.845 116.518 114.554 0.198 0.000 3.143 138 T HA 0.646 4.996 4.350 -0.000 0.000 0.312 138 T C -0.954 173.649 174.700 -0.161 0.000 0.986 138 T CA -0.672 61.437 62.100 0.014 0.000 1.024 138 T CB 1.306 70.116 68.868 -0.097 0.000 1.030 138 T HN 0.731 nan 8.240 nan 0.000 0.448 139 A N 2.901 125.634 122.820 -0.146 0.000 2.320 139 A HA 0.887 5.207 4.320 -0.000 0.000 0.334 139 A C -1.566 175.698 177.584 -0.533 0.000 1.147 139 A CA -0.767 51.114 52.037 -0.259 0.000 0.820 139 A CB 0.851 19.767 19.000 -0.140 0.000 1.218 139 A HN 0.822 nan 8.150 nan 0.000 0.482 140 Y N 0.818 121.067 120.300 -0.086 0.000 2.327 140 Y HA 0.489 5.039 4.550 -0.000 0.000 0.325 140 Y C 0.509 176.093 175.900 -0.527 0.000 0.999 140 Y CA -0.788 57.184 58.100 -0.214 0.000 1.195 140 Y CB 1.442 39.794 38.460 -0.180 0.000 1.132 140 Y HN 0.970 nan 8.280 nan 0.000 0.455 141 C N 0.523 119.721 119.300 -0.170 0.000 3.157 141 C HA 0.700 5.160 4.460 -0.000 0.000 0.368 141 C C -0.517 174.565 174.990 0.152 0.000 1.623 141 C CA -0.864 58.086 59.018 -0.114 0.000 1.530 141 C CB 1.428 29.134 27.740 -0.057 0.000 2.152 141 C HN 0.729 nan 8.230 nan 0.000 0.456 142 N N -0.116 118.689 118.700 0.175 0.000 2.482 142 N HA 0.483 5.223 4.740 -0.000 0.000 0.279 142 N C 1.188 176.746 175.510 0.080 0.000 1.182 142 N CA -0.653 52.504 53.050 0.179 0.000 0.969 142 N CB 1.421 40.011 38.487 0.172 0.000 1.201 142 N HN 0.606 nan 8.380 nan 0.000 0.523 143 V N 0.651 120.604 119.914 0.064 0.000 2.380 143 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 143 V C 1.443 177.530 176.094 -0.013 0.000 1.063 143 V CA 1.764 64.078 62.300 0.024 0.000 1.055 143 V CB -0.624 31.213 31.823 0.024 0.000 0.657 143 V HN 0.648 nan 8.190 nan 0.000 0.455 144 E N 0.199 120.393 120.200 -0.010 0.000 2.216 144 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 144 E C 1.309 177.848 176.600 -0.102 0.000 0.988 144 E CA 1.008 57.382 56.400 -0.045 0.000 0.834 144 E CB -0.120 29.573 29.700 -0.012 0.000 0.772 144 E HN 0.618 nan 8.360 nan 0.000 0.479 145 D N 0.304 120.672 120.400 -0.053 0.000 2.339 145 D HA 0.079 4.719 4.640 -0.000 0.000 0.217 145 D C 1.393 177.621 176.300 -0.121 0.000 1.050 145 D CA 0.226 54.195 54.000 -0.050 0.000 0.856 145 D CB 0.215 41.037 40.800 0.037 0.000 0.922 145 D HN 0.124 nan 8.370 nan 0.000 0.518 146 A N 0.807 123.547 122.820 -0.134 0.000 1.930 146 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 146 A C 1.873 179.358 177.584 -0.164 0.000 1.175 146 A CA 1.031 52.990 52.037 -0.131 0.000 0.627 146 A CB -0.101 18.849 19.000 -0.085 0.000 0.815 146 A HN -0.003 nan 8.150 nan 0.000 0.443 147 E N -0.385 119.677 120.200 -0.230 0.000 2.511 147 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 147 E C 1.116 177.631 176.600 -0.143 0.000 1.066 147 E CA 0.470 56.750 56.400 -0.201 0.000 0.871 147 E CB -0.234 29.340 29.700 -0.210 0.000 0.863 147 E HN 0.714 nan 8.360 nan 0.000 0.520 148 H N -0.906 118.111 119.070 -0.088 0.000 2.520 148 H HA 0.103 4.659 4.556 -0.000 0.000 0.279 148 H C 1.970 177.226 175.328 -0.121 0.000 0.990 148 H CA 0.236 56.237 56.048 -0.078 0.000 1.288 148 H CB 0.064 29.740 29.762 -0.143 0.000 1.446 148 H HN -0.020 nan 8.280 nan 0.000 0.538 149 V N 0.922 120.761 119.914 -0.124 0.000 2.878 149 V HA -0.058 4.062 4.120 -0.000 0.000 0.250 149 V C 1.689 177.513 176.094 -0.450 0.000 1.075 149 V CA 1.149 63.231 62.300 -0.364 0.000 1.096 149 V CB -0.082 31.470 31.823 -0.453 0.000 0.724 149 V HN 0.197 nan 8.190 nan 0.000 0.467 150 K N -0.329 119.928 120.400 -0.238 0.000 2.504 150 K HA -0.075 4.245 4.320 -0.000 0.000 0.195 150 K C 1.562 178.111 176.600 -0.085 0.000 1.036 150 K CA 0.751 56.963 56.287 -0.126 0.000 0.984 150 K CB 0.206 32.670 32.500 -0.060 0.000 0.788 150 K HN 0.288 nan 8.250 nan 0.000 0.488 151 E N -0.227 119.907 120.200 -0.110 0.000 2.447 151 E HA 0.151 4.501 4.350 -0.000 0.000 0.204 151 E C 1.205 177.664 176.600 -0.235 0.000 0.977 151 E CA 0.148 56.465 56.400 -0.137 0.000 0.950 151 E CB 0.430 30.102 29.700 -0.047 0.000 0.975 151 E HN 0.197 nan 8.360 nan 0.000 0.496 152 A N -0.522 122.196 122.820 -0.170 0.000 2.081 152 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 152 A C 1.668 179.245 177.584 -0.012 0.000 1.158 152 A CA 0.315 52.264 52.037 -0.148 0.000 0.724 152 A CB -0.455 18.439 19.000 -0.177 0.000 0.826 152 A HN 0.309 nan 8.150 nan 0.000 0.463 153 F N -1.451 118.357 119.950 -0.236 0.000 2.619 153 F HA 0.100 4.627 4.527 -0.000 0.000 0.293 153 F C 2.467 178.009 175.800 -0.430 0.000 1.119 153 F CA -0.074 57.783 58.000 -0.238 0.000 1.445 153 F CB 0.168 39.107 39.000 -0.101 0.000 1.119 153 F HN 0.154 nan 8.300 nan 0.000 0.573 154 R N 1.152 121.463 120.500 -0.317 0.000 2.153 154 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 154 R C 1.879 177.714 176.300 -0.774 0.000 1.072 154 R CA 0.745 56.403 56.100 -0.736 0.000 0.990 154 R CB 0.028 30.121 30.300 -0.345 0.000 0.889 154 R HN 0.263 nan 8.270 nan 0.000 0.452 155 R N -0.864 119.369 120.500 -0.445 0.000 2.156 155 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 155 R C 2.082 178.235 176.300 -0.246 0.000 1.040 155 R CA 0.770 56.680 56.100 -0.316 0.000 1.013 155 R CB 0.084 30.221 30.300 -0.272 0.000 0.931 155 R HN 0.094 nan 8.270 nan 0.000 0.465 156 A N 1.189 123.866 122.820 -0.239 0.000 1.968 156 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 156 A C 1.830 179.400 177.584 -0.024 0.000 1.169 156 A CA 0.949 52.890 52.037 -0.160 0.000 0.638 156 A CB -0.470 18.372 19.000 -0.264 0.000 0.812 156 A HN 0.500 nan 8.150 nan 0.000 0.446 157 Y N -0.779 119.511 120.300 -0.018 0.000 2.561 157 Y HA 0.138 4.688 4.550 -0.000 0.000 0.291 157 Y C 1.386 177.287 175.900 0.001 0.000 1.141 157 Y CA 0.239 58.337 58.100 -0.003 0.000 1.303 157 Y CB -0.960 37.496 38.460 -0.007 0.000 1.015 157 Y HN 0.183 nan 8.280 nan 0.000 0.547 158 N N 1.063 119.881 118.700 0.197 0.000 2.494 158 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 158 N C 0.875 176.433 175.510 0.081 0.000 1.076 158 N CA 0.668 53.807 53.050 0.148 0.000 0.908 158 N CB 0.017 38.532 38.487 0.046 0.000 0.967 158 N HN 0.544 nan 8.380 nan 0.000 0.449 159 K N 0.403 120.842 120.400 0.065 0.000 2.358 159 K HA 0.233 4.553 4.320 -0.000 0.000 0.200 159 K C 0.746 177.387 176.600 0.069 0.000 1.030 159 K CA 0.022 56.340 56.287 0.051 0.000 1.097 159 K CB 0.907 33.423 32.500 0.025 0.000 0.862 159 K HN 0.220 nan 8.250 nan 0.000 0.534 160 I N -3.673 116.951 120.570 0.090 0.000 3.100 160 I HA 0.304 4.474 4.170 -0.000 0.000 0.312 160 I C 0.912 177.068 176.117 0.064 0.000 1.063 160 I CA -0.879 60.469 61.300 0.079 0.000 1.031 160 I CB 1.544 39.598 38.000 0.090 0.000 1.243 160 I HN -0.308 nan 8.210 nan 0.000 0.483 161 T N 0.591 115.172 114.554 0.046 0.000 2.896 161 T HA 0.129 4.479 4.350 -0.000 0.000 0.263 161 T C -1.457 173.252 174.700 0.015 0.000 1.050 161 T CA 0.801 62.920 62.100 0.032 0.000 1.140 161 T CB -0.947 67.939 68.868 0.031 0.000 0.877 161 T HN 0.611 nan 8.240 nan 0.000 0.457 162 P HA 0.483 nan 4.420 nan 0.000 0.286 162 P C -0.970 176.292 177.300 -0.063 0.000 1.292 162 P CA -0.431 62.655 63.100 -0.023 0.000 0.842 162 P CB 1.175 32.862 31.700 -0.022 0.000 1.207 163 S N -0.455 115.184 115.700 -0.102 0.000 2.565 163 S HA 0.378 4.848 4.470 -0.000 0.000 0.276 163 S C 0.017 174.497 174.600 -0.201 0.000 1.326 163 S CA -0.227 57.855 58.200 -0.196 0.000 1.045 163 S CB -0.149 62.959 63.200 -0.153 0.000 0.918 163 S HN 0.452 nan 8.310 nan 0.000 0.505 164 C N 2.194 121.291 119.300 -0.339 0.000 2.889 164 C HA 0.593 5.053 4.460 -0.000 0.000 0.307 164 C C 0.173 175.086 174.990 -0.128 0.000 1.251 164 C CA -1.043 57.862 59.018 -0.188 0.000 1.593 164 C CB 1.505 29.206 27.740 -0.065 0.000 2.104 164 C HN 0.832 nan 8.230 nan 0.000 0.476 165 R N 1.185 121.668 120.500 -0.028 0.000 2.407 165 R HA 0.666 5.006 4.340 -0.000 0.000 0.303 165 R C -1.147 175.202 176.300 0.081 0.000 0.981 165 R CA -0.272 55.840 56.100 0.020 0.000 0.905 165 R CB 0.989 31.297 30.300 0.014 0.000 1.099 165 R HN 0.602 nan 8.270 nan 0.000 0.459 166 I N 3.066 123.712 120.570 0.127 0.000 2.337 166 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 166 I C -0.020 176.177 176.117 0.134 0.000 1.041 166 I CA -0.316 61.098 61.300 0.190 0.000 1.199 166 I CB 0.986 39.135 38.000 0.248 0.000 1.370 166 I HN 0.294 nan 8.210 nan 0.000 0.470 167 K N 5.910 126.383 120.400 0.122 0.000 2.235 167 K HA 0.512 4.832 4.320 -0.000 0.000 0.266 167 K C -1.006 175.647 176.600 0.089 0.000 0.980 167 K CA -0.590 55.750 56.287 0.088 0.000 0.849 167 K CB 1.897 34.436 32.500 0.066 0.000 1.098 167 K HN 0.291 nan 8.250 nan 0.000 0.445 168 V N 4.566 124.521 119.914 0.068 0.000 2.389 168 V HA 0.054 4.174 4.120 -0.000 0.000 0.264 168 V C 0.897 177.026 176.094 0.059 0.000 1.049 168 V CA 0.037 62.372 62.300 0.058 0.000 0.932 168 V CB 1.009 32.858 31.823 0.044 0.000 1.011 168 V HN 0.909 nan 8.190 nan 0.000 0.475 169 E N 3.941 124.181 120.200 0.068 0.000 2.340 169 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 169 E C 0.537 177.182 176.600 0.074 0.000 0.996 169 E CA 0.423 56.866 56.400 0.072 0.000 0.869 169 E CB 0.425 30.176 29.700 0.085 0.000 0.835 169 E HN 0.585 nan 8.360 nan 0.000 0.493 170 R N -0.875 119.672 120.500 0.079 0.000 2.539 170 R HA 0.551 4.891 4.340 -0.000 0.000 0.295 170 R C -1.155 175.185 176.300 0.067 0.000 1.138 170 R CA -0.122 56.025 56.100 0.079 0.000 0.936 170 R CB 1.878 32.242 30.300 0.106 0.000 1.182 170 R HN 0.070 nan 8.270 nan 0.000 0.459 171 G N 2.329 111.160 108.800 0.052 0.000 2.936 171 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.227 171 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.227 171 G C -0.174 174.744 174.900 0.031 0.000 3.708 171 G CA -0.623 44.502 45.100 0.042 0.000 0.519 171 G HN 0.604 nan 8.290 nan 0.000 0.369 172 E N 0.093 120.310 120.200 0.028 0.000 2.403 172 E HA 0.076 4.426 4.350 -0.000 0.000 0.188 172 E C 0.258 176.869 176.600 0.017 0.000 1.056 172 E CA -0.020 56.393 56.400 0.022 0.000 0.892 172 E CB 0.576 30.289 29.700 0.022 0.000 1.049 172 E HN 0.532 nan 8.360 nan 0.000 0.465 173 E N 1.468 121.679 120.200 0.017 0.000 2.261 173 E HA 0.170 4.520 4.350 -0.000 0.000 0.308 173 E C -0.757 175.846 176.600 0.006 0.000 1.400 173 E CA -0.043 56.364 56.400 0.012 0.000 1.542 173 E CB 0.158 29.867 29.700 0.014 0.000 1.369 173 E HN 0.040 nan 8.360 nan 0.000 0.493 174 L N 0.000 121.226 121.223 0.006 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.841 54.840 0.002 0.000 0.813 174 L CB 0.000 42.060 42.059 0.002 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502