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 1vq8_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.648 176.600 0.079 0.000 0.988 1 K CA 0.000 56.334 56.287 0.078 0.000 0.838 1 K CB 0.000 32.590 32.500 0.149 0.000 1.064 2 P HA 0.250 nan 4.420 nan 0.000 0.271 2 P C 0.471 177.815 177.300 0.073 0.000 1.216 2 P CA -0.356 62.768 63.100 0.040 0.000 0.776 2 P CB 0.756 32.460 31.700 0.007 0.000 0.881 3 A N 1.873 124.737 122.820 0.072 0.000 2.067 3 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 3 A C 2.082 179.705 177.584 0.064 0.000 1.158 3 A CA 1.495 53.595 52.037 0.105 0.000 0.661 3 A CB -1.313 17.731 19.000 0.073 0.000 0.801 3 A HN 0.635 nan 8.150 nan 0.000 0.452 4 S N -0.089 115.619 115.700 0.014 0.000 2.420 4 S HA -0.249 4.221 4.470 -0.000 0.000 0.237 4 S C 1.862 176.416 174.600 -0.076 0.000 1.023 4 S CA 1.802 59.989 58.200 -0.021 0.000 0.991 4 S CB -0.685 62.498 63.200 -0.030 0.000 0.792 4 S HN 0.555 nan 8.310 nan 0.000 0.488 5 M N -0.445 119.069 119.600 -0.142 0.000 2.296 5 M HA 0.019 4.499 4.480 -0.000 0.000 0.265 5 M C 0.924 176.886 176.300 -0.564 0.000 1.064 5 M CA 1.486 56.539 55.300 -0.411 0.000 1.109 5 M CB -0.189 32.035 32.600 -0.627 0.000 1.396 5 M HN 0.460 nan 8.290 nan 0.000 0.430 6 Y N -1.802 118.498 120.300 -0.001 0.000 2.610 6 Y HA 0.198 4.748 4.550 -0.000 0.000 0.254 6 Y C 1.927 177.832 175.900 0.009 0.000 1.110 6 Y CA -0.555 57.548 58.100 0.005 0.000 1.238 6 Y CB -0.031 38.438 38.460 0.014 0.000 1.322 6 Y HN 0.115 nan 8.280 nan 0.000 0.547 7 R N 0.363 120.940 120.500 0.128 0.000 2.193 7 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 7 R C -0.648 175.687 176.300 0.059 0.000 1.110 7 R CA 1.131 57.282 56.100 0.085 0.000 0.988 7 R CB -0.342 29.990 30.300 0.054 0.000 0.871 7 R HN 0.086 nan 8.270 nan 0.000 0.458 8 D N 1.191 121.618 120.400 0.045 0.000 2.294 8 D HA 0.245 4.885 4.640 -0.000 0.000 0.250 8 D C -0.003 176.323 176.300 0.043 0.000 1.058 8 D CA -0.447 53.572 54.000 0.031 0.000 0.950 8 D CB 1.480 42.287 40.800 0.011 0.000 1.158 8 D HN 0.074 nan 8.370 nan 0.000 0.453 9 I N 1.566 122.157 120.570 0.035 0.000 2.318 9 I HA 0.044 4.214 4.170 -0.000 0.000 0.285 9 I C 0.002 176.137 176.117 0.029 0.000 1.127 9 I CA -0.197 61.127 61.300 0.040 0.000 1.243 9 I CB -0.116 37.907 38.000 0.038 0.000 1.498 9 I HN 0.221 nan 8.210 nan 0.000 0.535 10 D N 2.683 123.098 120.400 0.025 0.000 2.538 10 D HA 0.212 4.852 4.640 -0.000 0.000 0.231 10 D C -0.001 176.306 176.300 0.011 0.000 1.229 10 D CA -0.302 53.705 54.000 0.012 0.000 0.828 10 D CB 0.426 41.225 40.800 -0.002 0.000 1.035 10 D HN 0.208 nan 8.370 nan 0.000 0.495 11 K N 0.156 120.570 120.400 0.024 0.000 2.512 11 K HA 0.498 4.818 4.320 -0.000 0.000 0.263 11 K C -2.777 173.847 176.600 0.040 0.000 0.966 11 K CA -1.918 54.381 56.287 0.020 0.000 0.851 11 K CB 1.654 34.158 32.500 0.007 0.000 1.395 11 K HN -0.162 nan 8.250 nan 0.000 0.440 12 P HA 0.009 nan 4.420 nan 0.000 0.270 12 P C -1.123 176.241 177.300 0.106 0.000 1.227 12 P CA -0.326 62.814 63.100 0.066 0.000 0.788 12 P CB 0.350 32.091 31.700 0.069 0.000 0.926 13 A N 1.417 124.306 122.820 0.115 0.000 2.454 13 A HA 0.194 4.514 4.320 -0.000 0.000 0.260 13 A C -0.946 176.777 177.584 0.232 0.000 1.106 13 A CA 0.191 52.313 52.037 0.142 0.000 0.780 13 A CB -0.726 18.333 19.000 0.099 0.000 1.044 13 A HN 0.527 nan 8.150 nan 0.000 0.498 14 Y N 3.190 123.534 120.300 0.074 0.000 2.805 14 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 14 Y C 1.098 177.049 175.900 0.085 0.000 1.012 14 Y CA -0.149 58.004 58.100 0.089 0.000 1.262 14 Y CB 1.204 39.721 38.460 0.095 0.000 1.100 14 Y HN 0.744 nan 8.280 nan 0.000 0.559 15 T N -0.506 114.042 114.554 -0.010 0.000 3.009 15 T HA 0.257 4.607 4.350 -0.000 0.000 0.267 15 T C 0.335 174.982 174.700 -0.089 0.000 0.942 15 T CA -0.329 61.742 62.100 -0.047 0.000 0.883 15 T CB 0.073 68.951 68.868 0.017 0.000 1.192 15 T HN 0.205 nan 8.240 nan 0.000 0.524 16 R N 2.981 123.437 120.500 -0.074 0.000 2.435 16 R HA 0.274 4.614 4.340 -0.000 0.000 0.325 16 R C 1.127 177.373 176.300 -0.090 0.000 1.149 16 R CA -0.226 55.864 56.100 -0.017 0.000 0.995 16 R CB -0.173 30.246 30.300 0.199 0.000 1.008 16 R HN 0.409 nan 8.270 nan 0.000 0.470 17 R N 2.021 122.451 120.500 -0.117 0.000 2.193 17 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 17 R C 1.304 177.497 176.300 -0.178 0.000 1.110 17 R CA 1.077 57.100 56.100 -0.127 0.000 0.988 17 R CB 0.197 30.436 30.300 -0.100 0.000 0.871 17 R HN 0.639 nan 8.270 nan 0.000 0.458 18 E N -0.284 119.736 120.200 -0.300 0.000 2.347 18 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 18 E C 0.538 176.753 176.600 -0.641 0.000 1.008 18 E CA 1.069 57.157 56.400 -0.520 0.000 0.852 18 E CB -0.097 29.157 29.700 -0.742 0.000 0.783 18 E HN 0.518 nan 8.360 nan 0.000 0.505 19 Y N 0.322 120.591 120.300 -0.051 0.000 2.527 19 Y HA 0.422 4.972 4.550 -0.000 0.000 0.247 19 Y C 0.636 176.516 175.900 -0.034 0.000 1.138 19 Y CA -0.482 57.599 58.100 -0.033 0.000 1.228 19 Y CB 0.966 39.414 38.460 -0.020 0.000 1.252 19 Y HN -0.138 nan 8.280 nan 0.000 0.531 20 I N 1.184 121.762 120.570 0.013 0.000 2.466 20 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 20 I C -0.316 175.792 176.117 -0.014 0.000 1.026 20 I CA -0.724 60.568 61.300 -0.013 0.000 1.078 20 I CB 2.117 40.001 38.000 -0.193 0.000 1.249 20 I HN -0.016 nan 8.210 nan 0.000 0.429 21 T N 0.623 115.195 114.554 0.030 0.000 2.930 21 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 21 T C 0.679 175.398 174.700 0.031 0.000 1.052 21 T CA -0.097 62.013 62.100 0.017 0.000 1.017 21 T CB 1.879 70.759 68.868 0.020 0.000 1.137 21 T HN 1.072 nan 8.240 nan 0.000 0.511 22 G N 0.934 109.745 108.800 0.018 0.000 2.143 22 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 22 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 22 G C 0.081 174.990 174.900 0.015 0.000 0.991 22 G CA -0.026 45.088 45.100 0.022 0.000 0.689 22 G HN 1.016 nan 8.290 nan 0.000 0.522 23 I N 1.812 122.381 120.570 -0.002 0.000 2.505 23 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 23 I C -1.219 174.878 176.117 -0.032 0.000 1.104 23 I CA -1.567 59.721 61.300 -0.020 0.000 1.387 23 I CB 0.341 38.316 38.000 -0.040 0.000 1.404 23 I HN -0.057 nan 8.210 nan 0.000 0.528 24 P HA 0.047 nan 4.420 nan 0.000 0.267 24 P C 0.336 177.588 177.300 -0.081 0.000 1.200 24 P CA -0.160 62.919 63.100 -0.035 0.000 0.772 24 P CB 0.466 32.157 31.700 -0.015 0.000 0.855 25 G N 1.147 109.924 108.800 -0.038 0.000 2.569 25 G HA2 0.278 4.238 3.960 -0.000 0.000 0.249 25 G HA3 0.278 4.238 3.960 -0.000 0.000 0.249 25 G C 0.019 174.873 174.900 -0.076 0.000 1.216 25 G CA -0.275 44.800 45.100 -0.040 0.000 0.845 25 G HN 0.522 nan 8.290 nan 0.000 0.568 26 S N -0.691 114.967 115.700 -0.069 0.000 2.592 26 S HA 0.190 4.660 4.470 -0.000 0.000 0.271 26 S C 1.204 175.932 174.600 0.213 0.000 1.326 26 S CA -0.398 57.792 58.200 -0.016 0.000 1.024 26 S CB 0.779 63.988 63.200 0.015 0.000 0.921 26 S HN 0.537 nan 8.310 nan 0.000 0.527 27 K N 2.298 122.968 120.400 0.449 0.000 2.374 27 K HA 0.289 4.609 4.320 -0.000 0.000 0.196 27 K C -0.261 176.393 176.600 0.091 0.000 1.023 27 K CA 0.095 56.495 56.287 0.188 0.000 1.103 27 K CB 0.079 32.611 32.500 0.053 0.000 0.848 27 K HN 0.594 nan 8.250 nan 0.000 0.528 28 I N 1.600 122.228 120.570 0.096 0.000 2.421 28 I HA -0.021 4.149 4.170 -0.000 0.000 0.291 28 I C 1.285 177.425 176.117 0.038 0.000 1.089 28 I CA -0.265 61.041 61.300 0.010 0.000 1.354 28 I CB 1.267 39.228 38.000 -0.064 0.000 1.413 28 I HN 0.108 nan 8.210 nan 0.000 0.513 29 A N 6.032 128.864 122.820 0.020 0.000 1.970 29 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 29 A C 0.768 178.391 177.584 0.064 0.000 1.170 29 A CA 1.028 53.091 52.037 0.045 0.000 0.645 29 A CB 0.074 19.094 19.000 0.033 0.000 0.816 29 A HN 0.795 nan 8.150 nan 0.000 0.447 30 Q N -3.034 116.787 119.800 0.035 0.000 2.353 30 Q HA 0.469 4.809 4.340 -0.000 0.000 0.275 30 Q C -0.844 175.153 176.000 -0.005 0.000 1.029 30 Q CA -0.478 55.370 55.803 0.076 0.000 0.848 30 Q CB 1.538 30.318 28.738 0.071 0.000 1.390 30 Q HN 0.466 nan 8.270 nan 0.000 0.401 31 H N -0.222 118.854 119.070 0.009 0.000 2.729 31 H HA 0.259 4.815 4.556 -0.000 0.000 0.263 31 H C -0.542 174.817 175.328 0.052 0.000 0.961 31 H CA 0.373 56.394 56.048 -0.044 0.000 1.217 31 H CB 0.941 30.617 29.762 -0.143 0.000 1.447 31 H HN 0.109 nan 8.280 nan 0.000 0.496 32 K N 1.114 121.628 120.400 0.189 0.000 2.394 32 K HA 0.461 4.781 4.320 -0.000 0.000 0.260 32 K C -0.979 175.695 176.600 0.124 0.000 0.967 32 K CA -0.265 56.117 56.287 0.158 0.000 0.855 32 K CB 2.445 35.031 32.500 0.143 0.000 1.101 32 K HN 0.009 nan 8.250 nan 0.000 0.433 33 M N 0.360 120.041 119.600 0.136 0.000 2.819 33 M HA 0.524 5.004 4.480 -0.000 0.000 0.300 33 M C 0.620 176.948 176.300 0.047 0.000 1.237 33 M CA -0.206 55.164 55.300 0.117 0.000 0.813 33 M CB 1.973 34.683 32.600 0.184 0.000 1.755 33 M HN 0.844 nan 8.290 nan 0.000 0.484 34 G N 0.762 109.513 108.800 -0.082 0.000 2.512 34 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 34 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 34 G C -0.722 173.995 174.900 -0.305 0.000 1.199 34 G CA -0.552 44.211 45.100 -0.561 0.000 0.941 34 G HN 0.700 nan 8.290 nan 0.000 0.569 35 R N 1.367 121.704 120.500 -0.273 0.000 2.593 35 R HA 0.262 4.602 4.340 -0.000 0.000 0.282 35 R C 1.431 177.709 176.300 -0.036 0.000 1.300 35 R CA 0.317 56.352 56.100 -0.108 0.000 1.221 35 R CB 0.334 30.602 30.300 -0.054 0.000 1.157 35 R HN 0.663 nan 8.270 nan 0.000 0.555 36 K N 0.779 121.164 120.400 -0.024 0.000 2.589 36 K HA -0.090 4.230 4.320 -0.000 0.000 0.192 36 K C 0.744 177.349 176.600 0.009 0.000 1.029 36 K CA 0.830 57.120 56.287 0.006 0.000 1.031 36 K CB 0.331 32.845 32.500 0.023 0.000 0.821 36 K HN 0.444 nan 8.250 nan 0.000 0.502 37 Q N 0.765 120.567 119.800 0.004 0.000 2.391 37 Q HA 0.080 4.420 4.340 -0.000 0.000 0.211 37 Q C 0.187 176.191 176.000 0.007 0.000 0.908 37 Q CA 0.245 56.050 55.803 0.004 0.000 0.920 37 Q CB 0.458 29.195 28.738 -0.001 0.000 1.056 37 Q HN 0.241 nan 8.270 nan 0.000 0.523 38 K N 1.428 121.840 120.400 0.020 0.000 2.098 38 K HA 0.095 4.415 4.320 -0.000 0.000 0.261 38 K C -0.671 175.953 176.600 0.040 0.000 0.987 38 K CA -0.502 55.805 56.287 0.034 0.000 0.916 38 K CB 0.932 33.474 32.500 0.071 0.000 1.039 38 K HN -0.131 nan 8.250 nan 0.000 0.455 39 D N 1.313 121.726 120.400 0.022 0.000 2.377 39 D HA 0.082 4.722 4.640 -0.000 0.000 0.245 39 D C 0.626 176.921 176.300 -0.008 0.000 1.196 39 D CA -0.027 53.966 54.000 -0.012 0.000 0.962 39 D CB 1.421 42.210 40.800 -0.019 0.000 1.127 39 D HN 0.661 nan 8.370 nan 0.000 0.471 40 A N 0.660 123.365 122.820 -0.192 0.000 2.021 40 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 40 A C 1.348 178.872 177.584 -0.099 0.000 1.163 40 A CA 0.746 52.474 52.037 -0.515 0.000 0.676 40 A CB -0.057 18.260 19.000 -1.138 0.000 0.818 40 A HN 0.458 nan 8.150 nan 0.000 0.453 41 D N 0.931 121.320 120.400 -0.018 0.000 2.310 41 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 41 D C 0.064 176.407 176.300 0.072 0.000 0.965 41 D CA 0.787 54.819 54.000 0.053 0.000 0.879 41 D CB -0.324 40.490 40.800 0.024 0.000 0.921 41 D HN 0.393 nan 8.370 nan 0.000 0.510 42 D N -0.035 120.397 120.400 0.053 0.000 2.332 42 D HA -0.022 4.618 4.640 -0.000 0.000 0.244 42 D C -0.224 175.938 176.300 -0.231 0.000 1.136 42 D CA 0.337 54.284 54.000 -0.088 0.000 0.884 42 D CB -0.128 40.565 40.800 -0.178 0.000 0.906 42 D HN 0.295 nan 8.370 nan 0.000 0.520 43 Y N -0.759 119.575 120.300 0.058 0.000 2.462 43 Y HA 0.276 4.826 4.550 -0.000 0.000 0.346 43 Y C -1.591 174.374 175.900 0.109 0.000 0.976 43 Y CA -2.095 56.067 58.100 0.104 0.000 1.044 43 Y CB 1.829 40.400 38.460 0.185 0.000 1.230 43 Y HN -0.247 nan 8.280 nan 0.000 0.455 44 P HA 0.011 nan 4.420 nan 0.000 0.224 44 P C -0.575 176.820 177.300 0.158 0.000 1.157 44 P CA 0.838 64.029 63.100 0.152 0.000 0.799 44 P CB 0.598 32.359 31.700 0.103 0.000 0.809 45 V N 0.351 120.383 119.914 0.197 0.000 2.604 45 V HA 0.397 4.517 4.120 -0.000 0.000 0.305 45 V C -0.380 175.787 176.094 0.122 0.000 1.043 45 V CA -0.564 61.815 62.300 0.131 0.000 0.888 45 V CB 2.027 33.901 31.823 0.085 0.000 0.995 45 V HN -0.087 nan 8.190 nan 0.000 0.429 46 Q N 4.652 124.484 119.800 0.053 0.000 2.337 46 Q HA 0.625 4.965 4.340 -0.000 0.000 0.264 46 Q C -1.829 174.126 176.000 -0.075 0.000 1.007 46 Q CA -0.385 55.374 55.803 -0.074 0.000 0.727 46 Q CB 1.623 30.372 28.738 0.018 0.000 1.256 46 Q HN 0.778 nan 8.270 nan 0.000 0.467 47 I N 2.154 122.667 120.570 -0.095 0.000 2.465 47 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 47 I C -0.405 175.845 176.117 0.221 0.000 1.014 47 I CA -0.667 60.665 61.300 0.054 0.000 1.093 47 I CB 2.262 40.292 38.000 0.051 0.000 1.267 47 I HN 0.475 nan 8.210 nan 0.000 0.431 48 S N 5.444 121.256 115.700 0.185 0.000 2.607 48 S HA 0.612 5.082 4.470 -0.000 0.000 0.303 48 S C -0.799 173.782 174.600 -0.031 0.000 1.086 48 S CA -0.584 57.672 58.200 0.093 0.000 0.995 48 S CB 2.214 65.420 63.200 0.010 0.000 1.084 48 S HN 0.417 nan 8.310 nan 0.000 0.507 49 L N 2.913 123.923 121.223 -0.354 0.000 2.265 49 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 49 L C -1.262 175.530 176.870 -0.129 0.000 1.033 49 L CA -0.128 54.501 54.840 -0.352 0.000 0.814 49 L CB -0.022 41.643 42.059 -0.657 0.000 1.203 49 L HN 0.572 nan 8.230 nan 0.000 0.423 50 I N 5.444 125.979 120.570 -0.058 0.000 2.359 50 I HA 0.319 4.489 4.170 -0.000 0.000 0.294 50 I C -0.221 175.875 176.117 -0.035 0.000 0.987 50 I CA -0.993 60.284 61.300 -0.038 0.000 1.225 50 I CB 1.818 39.806 38.000 -0.020 0.000 1.366 50 I HN 0.228 nan 8.210 nan 0.000 0.466 51 V N 6.489 126.384 119.914 -0.032 0.000 2.555 51 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 51 V C 1.081 177.157 176.094 -0.029 0.000 1.044 51 V CA 0.143 62.426 62.300 -0.028 0.000 1.026 51 V CB 1.087 32.896 31.823 -0.023 0.000 0.981 51 V HN 0.805 nan 8.190 nan 0.000 0.480 52 E N 2.755 122.932 120.200 -0.038 0.000 2.447 52 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 52 E C 0.020 176.605 176.600 -0.025 0.000 1.028 52 E CA 0.260 56.639 56.400 -0.035 0.000 0.876 52 E CB 0.577 30.247 29.700 -0.051 0.000 0.885 52 E HN 0.738 nan 8.360 nan 0.000 0.500 53 E N 0.475 120.662 120.200 -0.020 0.000 2.343 53 E HA 0.266 4.616 4.350 -0.000 0.000 0.270 53 E C -1.008 175.589 176.600 -0.005 0.000 0.895 53 E CA -0.526 55.867 56.400 -0.012 0.000 0.767 53 E CB 2.116 31.809 29.700 -0.012 0.000 1.248 53 E HN -0.170 nan 8.360 nan 0.000 0.440 54 T N 1.493 116.047 114.554 0.001 0.000 2.851 54 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 54 T C 0.064 174.771 174.700 0.012 0.000 0.977 54 T CA -0.355 61.750 62.100 0.007 0.000 1.126 54 T CB 0.356 69.231 68.868 0.010 0.000 0.916 54 T HN 0.377 nan 8.240 nan 0.000 0.529 55 V N 1.064 120.988 119.914 0.017 0.000 3.230 55 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 55 V C -1.834 174.280 176.094 0.033 0.000 1.421 55 V CA -1.319 60.996 62.300 0.024 0.000 1.065 55 V CB 2.115 33.950 31.823 0.020 0.000 1.097 55 V HN 0.688 nan 8.190 nan 0.000 0.460 56 Q N 0.869 120.696 119.800 0.045 0.000 2.333 56 Q HA 0.739 5.079 4.340 -0.000 0.000 0.267 56 Q C -1.609 174.421 176.000 0.049 0.000 1.012 56 Q CA -0.591 55.244 55.803 0.054 0.000 0.824 56 Q CB 2.654 31.440 28.738 0.081 0.000 1.290 56 Q HN 0.680 nan 8.270 nan 0.000 0.449 57 L N 3.044 124.287 121.223 0.033 0.000 2.319 57 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 57 L C 0.048 176.933 176.870 0.025 0.000 1.005 57 L CA -0.780 54.074 54.840 0.024 0.000 0.828 57 L CB 1.236 43.295 42.059 0.001 0.000 1.227 57 L HN 0.391 nan 8.230 nan 0.000 0.415 58 R N 1.999 122.516 120.500 0.027 0.000 2.643 58 R HA 0.049 4.389 4.340 -0.000 0.000 0.270 58 R C 1.297 177.620 176.300 0.039 0.000 1.061 58 R CA -0.501 55.622 56.100 0.038 0.000 1.107 58 R CB 0.587 30.880 30.300 -0.011 0.000 0.999 58 R HN 0.665 nan 8.270 nan 0.000 0.460 59 H N 1.666 120.706 119.070 -0.051 0.000 2.457 59 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 59 H C 1.558 176.865 175.328 -0.036 0.000 1.092 59 H CA 1.651 57.670 56.048 -0.047 0.000 1.309 59 H CB -0.460 29.279 29.762 -0.038 0.000 1.382 59 H HN 0.801 nan 8.280 nan 0.000 0.535 60 G N -0.011 108.468 108.800 -0.535 0.000 2.443 60 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 60 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 60 G C 1.726 176.534 174.900 -0.154 0.000 1.131 60 G CA 0.714 45.587 45.100 -0.378 0.000 0.775 60 G HN 0.490 nan 8.290 nan 0.000 0.547 61 S N -0.003 115.639 115.700 -0.096 0.000 2.421 61 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 61 S C 2.203 176.802 174.600 -0.001 0.000 1.035 61 S CA -0.026 58.155 58.200 -0.032 0.000 0.953 61 S CB -0.013 63.183 63.200 -0.007 0.000 0.810 61 S HN 0.119 nan 8.310 nan 0.000 0.497 62 L N 1.807 123.022 121.223 -0.013 0.000 2.046 62 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 62 L C 2.583 179.467 176.870 0.024 0.000 1.077 62 L CA 1.749 56.587 54.840 -0.002 0.000 0.747 62 L CB -1.522 40.486 42.059 -0.085 0.000 0.896 62 L HN 0.299 nan 8.230 nan 0.000 0.432 63 E N 0.414 120.602 120.200 -0.021 0.000 2.051 63 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 63 E C 2.180 178.777 176.600 -0.005 0.000 0.991 63 E CA 1.664 58.052 56.400 -0.019 0.000 0.799 63 E CB -0.108 29.570 29.700 -0.036 0.000 0.748 63 E HN 0.323 nan 8.360 nan 0.000 0.449 64 A N 0.317 123.128 122.820 -0.015 0.000 1.877 64 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 64 A C 2.447 180.024 177.584 -0.012 0.000 1.186 64 A CA 2.610 54.637 52.037 -0.017 0.000 0.620 64 A CB -1.095 17.891 19.000 -0.023 0.000 0.822 64 A HN 0.461 nan 8.150 nan 0.000 0.443 65 S N -0.275 115.436 115.700 0.018 0.000 2.345 65 S HA -0.199 4.271 4.470 -0.000 0.000 0.220 65 S C 2.126 176.677 174.600 -0.082 0.000 1.031 65 S CA 1.199 59.396 58.200 -0.005 0.000 0.996 65 S CB -0.597 62.663 63.200 0.101 0.000 0.882 65 S HN 0.577 nan 8.310 nan 0.000 0.445 66 R N 0.638 121.175 120.500 0.062 0.000 2.083 66 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 66 R C 2.413 178.687 176.300 -0.043 0.000 1.137 66 R CA 1.693 57.805 56.100 0.020 0.000 0.951 66 R CB -0.742 29.695 30.300 0.229 0.000 0.851 66 R HN 0.491 nan 8.270 nan 0.000 0.434 67 L N 0.988 122.202 121.223 -0.015 0.000 1.989 67 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 67 L C 2.376 179.222 176.870 -0.039 0.000 1.071 67 L CA 2.528 57.357 54.840 -0.018 0.000 0.749 67 L CB -0.817 41.234 42.059 -0.013 0.000 0.890 67 L HN 0.297 nan 8.230 nan 0.000 0.431 68 S N -1.143 114.523 115.700 -0.056 0.000 2.547 68 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 68 S C 1.658 176.202 174.600 -0.093 0.000 0.980 68 S CA 0.778 58.938 58.200 -0.067 0.000 0.941 68 S CB -0.348 62.806 63.200 -0.076 0.000 0.763 68 S HN 0.541 nan 8.310 nan 0.000 0.532 69 A N 1.821 124.568 122.820 -0.122 0.000 1.969 69 A HA 0.258 4.578 4.320 -0.000 0.000 0.205 69 A C 2.073 179.599 177.584 -0.097 0.000 1.364 69 A CA 0.530 52.482 52.037 -0.143 0.000 0.756 69 A CB -0.834 18.009 19.000 -0.262 0.000 0.988 69 A HN 0.608 nan 8.150 nan 0.000 0.490 70 N N -0.248 118.407 118.700 -0.075 0.000 2.166 70 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 70 N C 2.060 177.553 175.510 -0.029 0.000 1.019 70 N CA 1.097 54.129 53.050 -0.030 0.000 0.856 70 N CB -0.123 38.390 38.487 0.043 0.000 0.993 70 N HN 0.474 nan 8.380 nan 0.000 0.426 71 R N -0.004 120.485 120.500 -0.018 0.000 2.096 71 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 71 R C 2.264 178.547 176.300 -0.028 0.000 1.139 71 R CA 1.999 58.091 56.100 -0.013 0.000 0.952 71 R CB -0.490 29.805 30.300 -0.008 0.000 0.854 71 R HN 0.379 nan 8.270 nan 0.000 0.436 72 H N 0.300 119.296 119.070 -0.124 0.000 2.321 72 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 72 H C 2.005 177.212 175.328 -0.202 0.000 1.087 72 H CA 2.029 57.987 56.048 -0.149 0.000 1.319 72 H CB -0.246 29.422 29.762 -0.157 0.000 1.379 72 H HN 0.172 nan 8.280 nan 0.000 0.501 73 L N -0.227 120.846 121.223 -0.249 0.000 2.187 73 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 73 L C 2.255 178.907 176.870 -0.364 0.000 1.100 73 L CA 1.095 55.653 54.840 -0.470 0.000 0.765 73 L CB -0.306 41.307 42.059 -0.744 0.000 0.904 73 L HN 0.395 nan 8.230 nan 0.000 0.437 74 I N -0.357 120.112 120.570 -0.168 0.000 2.333 74 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 74 I C 2.630 178.680 176.117 -0.111 0.000 1.106 74 I CA 0.999 62.278 61.300 -0.036 0.000 1.411 74 I CB -0.227 37.783 38.000 0.016 0.000 1.082 74 I HN 0.201 nan 8.210 nan 0.000 0.420 75 K N 0.822 121.114 120.400 -0.180 0.000 2.211 75 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 75 K C 1.670 178.095 176.600 -0.291 0.000 1.050 75 K CA 1.274 57.441 56.287 -0.200 0.000 0.945 75 K CB 0.222 32.607 32.500 -0.192 0.000 0.732 75 K HN 0.205 nan 8.250 nan 0.000 0.451 76 E N -0.047 119.884 120.200 -0.448 0.000 2.364 76 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 76 E C 1.481 177.828 176.600 -0.421 0.000 0.990 76 E CA 0.399 56.458 56.400 -0.569 0.000 0.886 76 E CB 0.599 29.711 29.700 -0.981 0.000 0.866 76 E HN 0.345 nan 8.360 nan 0.000 0.493 77 L N -0.812 120.257 121.223 -0.256 0.000 2.920 77 L HA 0.347 4.687 4.340 -0.000 0.000 0.257 77 L C 0.732 177.610 176.870 0.013 0.000 1.150 77 L CA 0.144 54.935 54.840 -0.082 0.000 0.959 77 L CB 0.596 42.669 42.059 0.023 0.000 1.321 77 L HN 0.019 nan 8.230 nan 0.000 0.555 78 G N 1.219 110.011 108.800 -0.014 0.000 2.690 78 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 78 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 78 G C 0.094 175.030 174.900 0.060 0.000 1.277 78 G CA -0.474 44.633 45.100 0.013 0.000 0.799 78 G HN 0.304 nan 8.290 nan 0.000 0.613 79 E N 0.294 120.513 120.200 0.032 0.000 2.501 79 E HA 0.018 4.368 4.350 -0.000 0.000 0.203 79 E C 1.278 177.892 176.600 0.024 0.000 1.072 79 E CA 1.478 57.899 56.400 0.034 0.000 0.885 79 E CB 0.047 29.756 29.700 0.015 0.000 0.813 79 E HN 0.677 nan 8.360 nan 0.000 0.556 80 E N -0.724 119.490 120.200 0.024 0.000 2.858 80 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 80 E C 0.320 176.915 176.600 -0.009 0.000 0.952 80 E CA -0.247 56.145 56.400 -0.014 0.000 1.294 80 E CB 1.074 30.769 29.700 -0.009 0.000 1.048 80 E HN 0.142 nan 8.360 nan 0.000 0.485 81 G N 1.422 110.264 108.800 0.071 0.000 2.583 81 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.230 81 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.230 81 G C -0.110 174.840 174.900 0.083 0.000 1.249 81 G CA 0.010 45.203 45.100 0.155 0.000 0.857 81 G HN 0.090 nan 8.290 nan 0.000 0.569 82 D N 0.812 121.308 120.400 0.160 0.000 2.545 82 D HA 0.352 4.992 4.640 -0.000 0.000 0.227 82 D C -0.214 176.330 176.300 0.406 0.000 1.150 82 D CA 0.001 54.118 54.000 0.195 0.000 1.046 82 D CB -0.576 40.315 40.800 0.152 0.000 1.098 82 D HN 0.424 nan 8.370 nan 0.000 0.502 83 Y N -0.981 119.453 120.300 0.224 0.000 2.725 83 Y HA 0.558 5.108 4.550 -0.000 0.000 0.333 83 Y C -1.841 174.040 175.900 -0.033 0.000 1.242 83 Y CA -1.454 56.670 58.100 0.040 0.000 1.059 83 Y CB 0.936 39.395 38.460 -0.000 0.000 1.306 83 Y HN 0.043 nan 8.280 nan 0.000 0.454 84 K N 2.120 122.553 120.400 0.055 0.000 2.570 84 K HA 0.573 4.893 4.320 -0.000 0.000 0.256 84 K C -2.116 174.670 176.600 0.309 0.000 0.939 84 K CA -0.860 55.471 56.287 0.072 0.000 0.833 84 K CB 2.412 34.890 32.500 -0.036 0.000 1.318 84 K HN 1.004 nan 8.250 nan 0.000 0.433 85 M N 2.002 121.803 119.600 0.334 0.000 2.465 85 M HA 0.439 4.919 4.480 -0.000 0.000 0.316 85 M C -1.550 174.930 176.300 0.301 0.000 1.121 85 M CA -0.133 55.358 55.300 0.318 0.000 0.934 85 M CB 2.736 35.511 32.600 0.292 0.000 1.692 85 M HN 0.784 nan 8.290 nan 0.000 0.444 86 T N 4.553 119.297 114.554 0.316 0.000 2.848 86 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 86 T C -1.259 173.564 174.700 0.205 0.000 0.995 86 T CA -0.587 61.668 62.100 0.259 0.000 0.970 86 T CB 1.465 70.487 68.868 0.258 0.000 0.976 86 T HN 0.609 nan 8.240 nan 0.000 0.441 87 L N 4.822 126.094 121.223 0.082 0.000 2.270 87 L HA 0.416 4.756 4.340 -0.000 0.000 0.286 87 L C 1.399 178.183 176.870 -0.143 0.000 1.059 87 L CA -0.379 54.305 54.840 -0.260 0.000 0.839 87 L CB 0.225 42.030 42.059 -0.423 0.000 1.221 87 L HN 0.631 nan 8.230 nan 0.000 0.431 88 R N 1.990 122.413 120.500 -0.129 0.000 2.313 88 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 88 R C -0.330 176.009 176.300 0.064 0.000 0.958 88 R CA -0.040 56.080 56.100 0.033 0.000 1.047 88 R CB -0.099 30.237 30.300 0.060 0.000 0.955 88 R HN 0.332 nan 8.270 nan 0.000 0.481 89 K N 1.281 121.617 120.400 -0.105 0.000 2.207 89 K HA 0.375 4.695 4.320 -0.000 0.000 0.255 89 K C -1.083 175.426 176.600 -0.152 0.000 0.941 89 K CA -0.764 55.510 56.287 -0.021 0.000 0.825 89 K CB 1.369 33.819 32.500 -0.082 0.000 1.119 89 K HN -0.121 nan 8.250 nan 0.000 0.430 90 F N 2.357 122.263 119.950 -0.073 0.000 2.520 90 F HA 0.316 4.843 4.527 -0.000 0.000 0.322 90 F C -1.756 173.810 175.800 -0.391 0.000 1.103 90 F CA -2.456 55.416 58.000 -0.213 0.000 0.926 90 F CB 1.653 40.391 39.000 -0.438 0.000 1.154 90 F HN 0.250 nan 8.300 nan 0.000 0.453 91 P HA 0.078 nan 4.420 nan 0.000 0.263 91 P C 0.079 177.292 177.300 -0.144 0.000 1.601 91 P CA 0.208 63.246 63.100 -0.103 0.000 1.161 91 P CB 0.074 31.752 31.700 -0.036 0.000 1.730 92 H N 0.497 119.608 119.070 0.068 0.000 2.497 92 H HA 0.022 4.578 4.556 -0.000 0.000 0.282 92 H C 0.929 176.272 175.328 0.024 0.000 1.003 92 H CA 0.550 56.619 56.048 0.035 0.000 1.307 92 H CB 0.164 29.946 29.762 0.033 0.000 1.437 92 H HN 0.380 nan 8.280 nan 0.000 0.544 93 Q N 1.837 121.726 119.800 0.147 0.000 2.286 93 Q HA 0.181 4.521 4.340 -0.000 0.000 0.267 93 Q C -0.797 175.261 176.000 0.097 0.000 1.028 93 Q CA -0.102 55.779 55.803 0.129 0.000 0.901 93 Q CB 0.610 29.421 28.738 0.121 0.000 1.183 93 Q HN -0.052 nan 8.270 nan 0.000 0.392 94 V N 6.292 126.290 119.914 0.141 0.000 2.546 94 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 94 V C 0.059 176.281 176.094 0.214 0.000 1.050 94 V CA -0.503 61.882 62.300 0.141 0.000 0.981 94 V CB 0.929 32.813 31.823 0.103 0.000 0.990 94 V HN 0.724 nan 8.190 nan 0.000 0.474 95 L N 5.484 126.744 121.223 0.061 0.000 2.334 95 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 95 L C 0.126 177.008 176.870 0.019 0.000 1.013 95 L CA -0.692 54.140 54.840 -0.014 0.000 0.816 95 L CB 1.777 43.598 42.059 -0.397 0.000 1.278 95 L HN 0.591 nan 8.230 nan 0.000 0.431 96 R N 0.805 121.345 120.500 0.067 0.000 2.943 96 R HA 0.716 5.056 4.340 -0.000 0.000 0.246 96 R C -1.103 175.270 176.300 0.123 0.000 1.201 96 R CA -0.915 55.190 56.100 0.007 0.000 1.056 96 R CB 1.919 32.081 30.300 -0.230 0.000 1.243 96 R HN 0.595 nan 8.270 nan 0.000 0.498 97 E N 0.674 120.893 120.200 0.032 0.000 2.343 97 E HA 0.086 4.436 4.350 -0.000 0.000 0.286 97 E C -1.682 174.911 176.600 -0.012 0.000 0.915 97 E CA -0.582 55.848 56.400 0.049 0.000 0.784 97 E CB 1.307 31.078 29.700 0.118 0.000 1.251 97 E HN 0.443 nan 8.360 nan 0.000 0.407 98 N N 4.471 123.151 118.700 -0.034 0.000 2.663 98 N HA 0.089 4.829 4.740 -0.000 0.000 0.250 98 N C -0.862 174.645 175.510 -0.005 0.000 1.129 98 N CA -0.092 52.942 53.050 -0.027 0.000 0.995 98 N CB 0.272 38.738 38.487 -0.035 0.000 1.324 98 N HN 0.432 nan 8.380 nan 0.000 0.512 112 G N 1.813 110.619 108.800 0.010 0.000 3.110 112 G HA2 0.213 4.173 3.960 -0.000 0.000 0.207 112 G HA3 0.213 4.173 3.960 -0.000 0.000 0.207 112 G C 0.811 175.716 174.900 0.007 0.000 1.841 112 G CA -0.107 44.997 45.100 0.006 0.000 0.751 112 G HN 0.383 nan 8.290 nan 0.000 0.771 113 M N 1.078 120.683 119.600 0.007 0.000 2.431 113 M HA 0.312 4.792 4.480 -0.000 0.000 0.237 113 M C 1.029 177.339 176.300 0.017 0.000 1.130 113 M CA -0.285 55.020 55.300 0.009 0.000 1.002 113 M CB -0.502 32.101 32.600 0.005 0.000 1.524 113 M HN 0.315 nan 8.290 nan 0.000 0.482 114 R N 1.111 121.621 120.500 0.018 0.000 2.491 114 R HA 0.354 4.694 4.340 -0.000 0.000 0.283 114 R C 0.456 176.776 176.300 0.032 0.000 1.072 114 R CA 0.706 56.819 56.100 0.022 0.000 1.048 114 R CB 0.441 30.752 30.300 0.018 0.000 0.983 114 R HN 0.294 nan 8.270 nan 0.000 0.450 115 A N 3.100 125.943 122.820 0.039 0.000 2.415 115 A HA -0.250 4.069 4.320 -0.000 0.000 0.292 115 A C 1.130 178.762 177.584 0.079 0.000 1.452 115 A CA 1.060 53.132 52.037 0.058 0.000 0.750 115 A CB -1.727 17.303 19.000 0.049 0.000 1.099 115 A HN 1.019 nan 8.150 nan 0.000 0.391 116 A N -0.175 122.691 122.820 0.078 0.000 2.119 116 A HA 0.344 4.664 4.320 -0.000 0.000 0.216 116 A C 0.699 178.335 177.584 0.087 0.000 1.152 116 A CA 0.605 52.681 52.037 0.065 0.000 0.708 116 A CB -0.198 18.823 19.000 0.034 0.000 0.805 116 A HN 1.628 nan 8.150 nan 0.000 0.460 117 F N 1.460 121.406 119.950 -0.007 0.000 2.579 117 F HA 0.268 4.795 4.527 -0.000 0.000 0.397 117 F C 1.189 176.991 175.800 0.003 0.000 1.027 117 F CA 0.264 58.257 58.000 -0.012 0.000 1.217 117 F CB 0.165 39.161 39.000 -0.008 0.000 0.986 117 F HN 0.161 nan 8.300 nan 0.000 0.551 118 G N 5.724 114.245 108.800 -0.466 0.000 2.572 118 G HA2 0.318 4.278 3.960 -0.000 0.000 0.261 118 G HA3 0.318 4.278 3.960 -0.000 0.000 0.261 118 G C -0.926 173.884 174.900 -0.151 0.000 1.197 118 G CA -0.902 44.051 45.100 -0.244 0.000 0.870 118 G HN 0.886 nan 8.290 nan 0.000 0.548 119 K N -0.090 120.298 120.400 -0.019 0.000 2.126 119 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 119 K C -0.146 176.477 176.600 0.038 0.000 1.007 119 K CA -0.716 55.600 56.287 0.047 0.000 0.928 119 K CB 1.304 33.838 32.500 0.057 0.000 1.013 119 K HN 0.305 nan 8.250 nan 0.000 0.473 120 I N 3.019 123.637 120.570 0.080 0.000 2.533 120 I HA -0.075 4.095 4.170 -0.000 0.000 0.284 120 I C 0.964 177.109 176.117 0.046 0.000 1.109 120 I CA -0.313 61.035 61.300 0.080 0.000 1.412 120 I CB 1.007 39.069 38.000 0.103 0.000 1.396 120 I HN 0.680 nan 8.210 nan 0.000 0.543 121 V N 2.208 122.136 119.914 0.023 0.000 3.562 121 V HA 0.663 4.783 4.120 -0.000 0.000 0.270 121 V C 0.563 176.649 176.094 -0.013 0.000 1.418 121 V CA 0.524 62.831 62.300 0.011 0.000 1.033 121 V CB 0.111 31.949 31.823 0.025 0.000 0.820 121 V HN 0.893 nan 8.190 nan 0.000 0.441 122 G N 0.403 109.172 108.800 -0.051 0.000 2.428 122 G HA2 0.569 4.529 3.960 -0.000 0.000 0.305 122 G HA3 0.569 4.529 3.960 -0.000 0.000 0.305 122 G C -0.835 174.002 174.900 -0.105 0.000 1.260 122 G CA 0.297 45.367 45.100 -0.051 0.000 0.853 122 G HN 0.864 nan 8.290 nan 0.000 0.480 123 T N -2.818 111.665 114.554 -0.119 0.000 2.883 123 T HA 0.953 5.303 4.350 -0.000 0.000 0.301 123 T C -0.435 174.267 174.700 0.003 0.000 1.158 123 T CA 0.091 62.131 62.100 -0.101 0.000 1.007 123 T CB 1.763 70.510 68.868 -0.202 0.000 1.186 123 T HN 2.329 nan 8.240 nan 0.000 0.499 124 A N 0.512 123.336 122.820 0.006 0.000 2.609 124 A HA 0.960 5.280 4.320 -0.000 0.000 0.291 124 A C -0.904 176.699 177.584 0.031 0.000 1.096 124 A CA -0.746 51.310 52.037 0.031 0.000 0.684 124 A CB 1.223 20.240 19.000 0.028 0.000 1.282 124 A HN 1.734 nan 8.150 nan 0.000 0.412 125 A N 0.914 123.749 122.820 0.024 0.000 2.304 125 A HA 0.712 5.032 4.320 -0.000 0.000 0.323 125 A C -0.072 177.536 177.584 0.040 0.000 1.195 125 A CA -0.596 51.457 52.037 0.027 0.000 0.826 125 A CB 0.540 19.534 19.000 -0.010 0.000 1.184 125 A HN 0.729 nan 8.150 nan 0.000 0.496 126 R N 1.301 121.839 120.500 0.064 0.000 2.265 126 R HA 0.480 4.820 4.340 -0.000 0.000 0.314 126 R C -1.174 175.151 176.300 0.041 0.000 1.053 126 R CA -0.217 55.916 56.100 0.056 0.000 0.931 126 R CB 1.229 31.571 30.300 0.069 0.000 1.024 126 R HN 0.431 nan 8.270 nan 0.000 0.457 127 V N 4.251 124.180 119.914 0.024 0.000 2.483 127 V HA 0.153 4.273 4.120 -0.000 0.000 0.297 127 V C -0.245 175.855 176.094 0.011 0.000 1.027 127 V CA -0.967 61.339 62.300 0.010 0.000 0.855 127 V CB 1.748 33.564 31.823 -0.011 0.000 0.995 127 V HN 0.627 nan 8.190 nan 0.000 0.424 128 Q N 2.501 122.308 119.800 0.012 0.000 2.299 128 Q HA 0.582 4.922 4.340 -0.000 0.000 0.246 128 Q C 0.394 176.396 176.000 0.002 0.000 0.935 128 Q CA -0.246 55.563 55.803 0.010 0.000 0.887 128 Q CB 1.680 30.426 28.738 0.013 0.000 1.223 128 Q HN 0.897 nan 8.270 nan 0.000 0.439 129 A N 0.512 123.332 122.820 0.001 0.000 2.531 129 A HA 0.411 4.731 4.320 -0.000 0.000 0.236 129 A C 1.201 178.782 177.584 -0.005 0.000 1.062 129 A CA 0.912 52.946 52.037 -0.005 0.000 0.760 129 A CB -0.381 18.615 19.000 -0.006 0.000 0.995 129 A HN 1.000 nan 8.150 nan 0.000 0.501 130 G N 1.012 109.806 108.800 -0.009 0.000 2.217 130 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 130 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 130 G C 0.123 175.020 174.900 -0.005 0.000 0.990 130 G CA 0.487 45.584 45.100 -0.006 0.000 0.627 130 G HN 0.875 nan 8.290 nan 0.000 0.522 131 E N 0.585 120.781 120.200 -0.007 0.000 2.349 131 E HA 0.431 4.781 4.350 -0.000 0.000 0.262 131 E C 0.162 176.748 176.600 -0.022 0.000 1.088 131 E CA -0.333 56.062 56.400 -0.008 0.000 0.899 131 E CB 0.432 30.129 29.700 -0.006 0.000 1.044 131 E HN 0.521 nan 8.360 nan 0.000 0.420 132 Q N 1.788 121.575 119.800 -0.022 0.000 2.322 132 Q HA 0.120 4.460 4.340 -0.000 0.000 0.256 132 Q C 0.292 176.243 176.000 -0.082 0.000 0.960 132 Q CA -0.278 55.501 55.803 -0.041 0.000 0.934 132 Q CB 1.313 30.041 28.738 -0.016 0.000 1.200 132 Q HN 0.412 nan 8.270 nan 0.000 0.435 133 L N 2.687 123.833 121.223 -0.129 0.000 2.084 133 L HA 0.224 4.564 4.340 -0.000 0.000 0.202 133 L C -0.385 176.220 176.870 -0.442 0.000 1.074 133 L CA 1.668 56.341 54.840 -0.279 0.000 0.757 133 L CB 0.348 42.250 42.059 -0.261 0.000 0.918 133 L HN 0.484 nan 8.230 nan 0.000 0.444 134 F N -1.211 118.610 119.950 -0.215 0.000 2.556 134 F HA 0.587 5.114 4.527 -0.000 0.000 0.327 134 F C -0.063 175.632 175.800 -0.176 0.000 1.059 134 F CA -0.690 57.186 58.000 -0.206 0.000 0.953 134 F CB 1.903 40.691 39.000 -0.353 0.000 1.227 134 F HN -0.392 nan 8.300 nan 0.000 0.478 135 T N 1.336 116.011 114.554 0.202 0.000 3.071 135 T HA 0.695 5.045 4.350 -0.000 0.000 0.311 135 T C -1.127 173.609 174.700 0.060 0.000 1.042 135 T CA -0.680 61.473 62.100 0.090 0.000 1.028 135 T CB 1.527 70.382 68.868 -0.023 0.000 1.068 135 T HN 0.768 nan 8.240 nan 0.000 0.451 136 A N 2.610 125.411 122.820 -0.032 0.000 2.354 136 A HA 0.926 5.246 4.320 -0.000 0.000 0.321 136 A C -1.851 175.410 177.584 -0.538 0.000 1.125 136 A CA -0.739 51.214 52.037 -0.141 0.000 0.799 136 A CB 1.088 20.035 19.000 -0.089 0.000 1.293 136 A HN 0.804 nan 8.150 nan 0.000 0.452 137 Y N -0.012 120.211 120.300 -0.127 0.000 2.329 137 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 137 Y C 0.359 175.974 175.900 -0.475 0.000 0.992 137 Y CA -0.663 57.252 58.100 -0.309 0.000 1.151 137 Y CB 1.843 39.996 38.460 -0.512 0.000 1.150 137 Y HN 1.009 nan 8.280 nan 0.000 0.450 138 C N 0.569 119.870 119.300 0.001 0.000 3.259 138 C HA 0.652 5.112 4.460 -0.000 0.000 0.328 138 C C -0.882 174.334 174.990 0.375 0.000 1.425 138 C CA -1.083 58.048 59.018 0.188 0.000 1.465 138 C CB 1.608 29.395 27.740 0.079 0.000 1.890 138 C HN 0.761 nan 8.230 nan 0.000 0.450 139 N N 0.621 119.513 118.700 0.320 0.000 2.515 139 N HA 0.291 5.031 4.740 -0.000 0.000 0.279 139 N C 1.217 176.801 175.510 0.123 0.000 1.164 139 N CA -0.402 52.776 53.050 0.212 0.000 0.982 139 N CB 1.645 40.228 38.487 0.160 0.000 1.170 139 N HN 0.649 nan 8.380 nan 0.000 0.474 140 V N 1.310 121.276 119.914 0.086 0.000 2.764 140 V HA -0.246 3.874 4.120 -0.000 0.000 0.261 140 V C 1.819 177.928 176.094 0.025 0.000 1.108 140 V CA 1.674 64.003 62.300 0.048 0.000 1.129 140 V CB -0.755 31.090 31.823 0.037 0.000 0.701 140 V HN 0.630 nan 8.190 nan 0.000 0.495 141 E N 0.186 120.409 120.200 0.039 0.000 2.021 141 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 141 E C 1.312 177.912 176.600 0.001 0.000 0.980 141 E CA 1.190 57.604 56.400 0.023 0.000 0.803 141 E CB -0.228 29.503 29.700 0.051 0.000 0.766 141 E HN 0.591 nan 8.360 nan 0.000 0.449 142 D N 0.871 121.306 120.400 0.058 0.000 2.323 142 D HA 0.069 4.709 4.640 -0.000 0.000 0.239 142 D C 1.346 177.628 176.300 -0.030 0.000 1.129 142 D CA 0.228 54.276 54.000 0.080 0.000 0.865 142 D CB 0.246 41.139 40.800 0.154 0.000 0.913 142 D HN 0.122 nan 8.370 nan 0.000 0.517 143 A N 0.909 123.695 122.820 -0.058 0.000 1.978 143 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 143 A C 2.024 179.528 177.584 -0.132 0.000 1.170 143 A CA 1.123 53.112 52.037 -0.079 0.000 0.636 143 A CB 0.001 18.973 19.000 -0.047 0.000 0.810 143 A HN 0.013 nan 8.150 nan 0.000 0.448 144 E N -0.769 119.314 120.200 -0.194 0.000 2.318 144 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 144 E C 1.542 178.027 176.600 -0.191 0.000 0.998 144 E CA 0.513 56.787 56.400 -0.209 0.000 0.859 144 E CB -0.371 29.183 29.700 -0.243 0.000 0.812 144 E HN 0.717 nan 8.360 nan 0.000 0.492 145 H N 0.050 119.067 119.070 -0.089 0.000 2.462 145 H HA -0.009 4.547 4.556 -0.000 0.000 0.292 145 H C 2.163 177.404 175.328 -0.146 0.000 1.049 145 H CA 0.779 56.781 56.048 -0.076 0.000 1.334 145 H CB -0.133 29.550 29.762 -0.132 0.000 1.404 145 H HN 0.024 nan 8.280 nan 0.000 0.544 146 V N 1.070 120.886 119.914 -0.164 0.000 2.488 146 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 146 V C 1.909 177.655 176.094 -0.580 0.000 1.046 146 V CA 1.359 63.390 62.300 -0.448 0.000 1.053 146 V CB -0.139 31.381 31.823 -0.505 0.000 0.679 146 V HN 0.194 nan 8.190 nan 0.000 0.458 147 K N -0.239 119.965 120.400 -0.327 0.000 2.209 147 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 147 K C 2.058 178.563 176.600 -0.158 0.000 1.048 147 K CA 1.579 57.747 56.287 -0.198 0.000 0.940 147 K CB -0.022 32.421 32.500 -0.095 0.000 0.729 147 K HN 0.430 nan 8.250 nan 0.000 0.451 148 E N 0.734 120.831 120.200 -0.172 0.000 2.170 148 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 148 E C 1.672 178.070 176.600 -0.336 0.000 0.981 148 E CA 0.933 57.198 56.400 -0.225 0.000 0.830 148 E CB -0.007 29.590 29.700 -0.172 0.000 0.775 148 E HN 0.245 nan 8.360 nan 0.000 0.470 149 A N -0.122 122.540 122.820 -0.264 0.000 1.933 149 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 149 A C 2.145 179.653 177.584 -0.126 0.000 1.175 149 A CA 1.076 52.976 52.037 -0.228 0.000 0.628 149 A CB -0.858 18.010 19.000 -0.220 0.000 0.814 149 A HN 0.392 nan 8.150 nan 0.000 0.444 150 F N -1.061 118.728 119.950 -0.267 0.000 2.206 150 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 150 F C 2.663 178.204 175.800 -0.432 0.000 1.090 150 F CA 0.744 58.584 58.000 -0.268 0.000 1.323 150 F CB -0.096 38.833 39.000 -0.118 0.000 1.028 150 F HN 0.185 nan 8.300 nan 0.000 0.492 151 R N 1.203 121.515 120.500 -0.313 0.000 2.091 151 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 151 R C 2.138 177.915 176.300 -0.873 0.000 1.136 151 R CA 1.347 56.950 56.100 -0.827 0.000 0.959 151 R CB -0.196 29.859 30.300 -0.408 0.000 0.856 151 R HN 0.245 nan 8.270 nan 0.000 0.437 152 R N -0.592 119.625 120.500 -0.473 0.000 2.189 152 R HA 0.001 4.341 4.340 -0.000 0.000 0.218 152 R C 2.106 178.243 176.300 -0.271 0.000 1.074 152 R CA 0.891 56.786 56.100 -0.341 0.000 0.991 152 R CB -0.031 30.100 30.300 -0.283 0.000 0.883 152 R HN 0.215 nan 8.270 nan 0.000 0.457 153 A N 1.228 123.885 122.820 -0.271 0.000 1.874 153 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 153 A C 1.857 179.407 177.584 -0.056 0.000 1.189 153 A CA 0.801 52.725 52.037 -0.188 0.000 0.615 153 A CB -0.556 18.265 19.000 -0.300 0.000 0.830 153 A HN 0.482 nan 8.150 nan 0.000 0.443 154 Y N -0.347 119.931 120.300 -0.037 0.000 2.616 154 Y HA 0.108 4.658 4.550 -0.000 0.000 0.296 154 Y C 1.350 177.242 175.900 -0.013 0.000 1.154 154 Y CA 0.257 58.348 58.100 -0.016 0.000 1.325 154 Y CB -1.061 37.389 38.460 -0.017 0.000 1.007 154 Y HN 0.227 nan 8.280 nan 0.000 0.542 155 N N 0.962 119.736 118.700 0.123 0.000 2.412 155 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 155 N C 0.532 176.078 175.510 0.061 0.000 1.101 155 N CA 0.469 53.588 53.050 0.115 0.000 0.881 155 N CB 0.090 38.564 38.487 -0.022 0.000 0.969 155 N HN 0.535 nan 8.380 nan 0.000 0.459 156 K N 0.588 121.015 120.400 0.045 0.000 2.478 156 K HA 0.268 4.588 4.320 -0.000 0.000 0.205 156 K C 0.105 176.733 176.600 0.046 0.000 1.033 156 K CA 0.007 56.311 56.287 0.029 0.000 1.091 156 K CB 0.809 33.310 32.500 0.001 0.000 0.844 156 K HN 0.189 nan 8.250 nan 0.000 0.507 157 I N -4.335 116.277 120.570 0.071 0.000 2.828 157 I HA 0.337 4.507 4.170 -0.000 0.000 0.302 157 I C 0.973 177.123 176.117 0.055 0.000 1.101 157 I CA -0.921 60.417 61.300 0.064 0.000 1.031 157 I CB 1.965 40.014 38.000 0.082 0.000 1.231 157 I HN -0.259 nan 8.210 nan 0.000 0.427 158 T N 2.139 116.716 114.554 0.039 0.000 2.544 158 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 158 T C -1.142 173.567 174.700 0.016 0.000 1.096 158 T CA 1.937 64.054 62.100 0.028 0.000 1.181 158 T CB -1.504 67.380 68.868 0.026 0.000 0.864 158 T HN 0.684 nan 8.240 nan 0.000 0.415 159 P HA 0.319 nan 4.420 nan 0.000 0.274 159 P C -0.569 176.704 177.300 -0.045 0.000 1.256 159 P CA -0.156 62.934 63.100 -0.016 0.000 0.795 159 P CB 0.633 32.325 31.700 -0.014 0.000 1.038 160 S N -0.688 114.964 115.700 -0.081 0.000 2.617 160 S HA 0.394 4.864 4.470 -0.000 0.000 0.269 160 S C -0.031 174.470 174.600 -0.165 0.000 1.292 160 S CA -0.229 57.873 58.200 -0.163 0.000 1.010 160 S CB 0.065 63.177 63.200 -0.146 0.000 0.944 160 S HN 0.522 nan 8.310 nan 0.000 0.536 161 C N 1.336 120.468 119.300 -0.279 0.000 2.898 161 C HA 0.585 5.045 4.460 -0.000 0.000 0.304 161 C C -0.273 174.616 174.990 -0.168 0.000 1.237 161 C CA -1.060 57.855 59.018 -0.172 0.000 1.529 161 C CB 1.552 29.250 27.740 -0.070 0.000 2.021 161 C HN 0.826 nan 8.230 nan 0.000 0.474 162 R N 1.242 121.703 120.500 -0.066 0.000 2.393 162 R HA 0.611 4.951 4.340 -0.000 0.000 0.310 162 R C -1.087 175.236 176.300 0.038 0.000 0.968 162 R CA -0.364 55.722 56.100 -0.023 0.000 0.867 162 R CB 1.160 31.451 30.300 -0.015 0.000 1.124 162 R HN 0.621 nan 8.270 nan 0.000 0.450 163 I N 2.734 123.362 120.570 0.096 0.000 2.269 163 I HA 0.053 4.222 4.170 -0.000 0.000 0.293 163 I C 0.046 176.235 176.117 0.120 0.000 1.106 163 I CA -0.092 61.312 61.300 0.173 0.000 1.248 163 I CB 0.464 38.613 38.000 0.249 0.000 1.444 163 I HN 0.434 nan 8.210 nan 0.000 0.497 164 D N 4.843 125.301 120.400 0.096 0.000 2.198 164 D HA 0.109 4.749 4.640 -0.000 0.000 0.245 164 D C -0.467 175.878 176.300 0.076 0.000 1.079 164 D CA -0.079 53.962 54.000 0.067 0.000 0.854 164 D CB 1.852 42.677 40.800 0.042 0.000 1.148 164 D HN 0.298 nan 8.370 nan 0.000 0.456 165 S N 2.653 118.386 115.700 0.055 0.000 2.434 165 S HA 0.309 4.779 4.470 -0.000 0.000 0.318 165 S C 0.474 175.097 174.600 0.038 0.000 1.062 165 S CA -0.553 57.674 58.200 0.045 0.000 1.116 165 S CB 0.418 63.638 63.200 0.033 0.000 0.977 165 S HN 0.423 nan 8.310 nan 0.000 0.480 166 S N 5.333 121.055 115.700 0.037 0.000 2.071 166 S HA 0.252 4.722 4.470 -0.000 0.000 0.187 166 S C -2.306 172.323 174.600 0.049 0.000 1.376 166 S CA -0.510 57.715 58.200 0.042 0.000 1.398 166 S CB -0.897 62.328 63.200 0.042 0.000 0.641 166 S HN 0.551 nan 8.310 nan 0.000 0.392 167 P HA 0.207 nan 4.420 nan 0.000 0.251 167 P C -1.358 175.981 177.300 0.064 0.000 1.154 167 P CA 0.901 64.044 63.100 0.072 0.000 0.805 167 P CB -0.159 31.603 31.700 0.103 0.000 0.759 168 A N 3.851 126.701 122.820 0.050 0.000 1.897 168 A HA 0.465 4.785 4.320 -0.000 0.000 0.285 168 A C 0.527 178.130 177.584 0.031 0.000 1.261 168 A CA -0.165 51.897 52.037 0.041 0.000 0.936 168 A CB -0.225 18.796 19.000 0.034 0.000 1.240 168 A HN 0.444 nan 8.150 nan 0.000 0.434 169 G N 0.460 109.278 108.800 0.030 0.000 3.936 169 G HA2 0.321 4.281 3.960 -0.000 0.000 0.296 169 G HA3 0.321 4.281 3.960 -0.000 0.000 0.296 169 G C -0.024 174.888 174.900 0.019 0.000 1.121 169 G CA -0.222 44.892 45.100 0.023 0.000 0.899 169 G HN 0.649 nan 8.290 nan 0.000 0.542 170 N N 0.943 119.654 118.700 0.019 0.000 3.025 170 N HA 0.514 5.254 4.740 -0.000 0.000 0.315 170 N C 0.131 175.646 175.510 0.008 0.000 1.511 170 N CA -0.291 52.767 53.050 0.014 0.000 1.097 170 N CB 1.212 39.710 38.487 0.017 0.000 1.395 170 N HN 0.310 nan 8.380 nan 0.000 0.511 171 A N 0.000 122.824 122.820 0.007 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.039 52.037 0.003 0.000 0.836 171 A CB 0.000 19.002 19.000 0.003 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486