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 1gjy_1_B DATA FIRST_RESID 32 DATA SEQUENCE MDPLYGYFAS VAGQDGQIDA DELQRCLTQS GIAGGYKPFN LETCRLMVSM DATA SEQUENCE LDRDMSGTMG FNEFKELWAV LNGWRQHFIS FDSDRSGTVD PQELQKALTT DATA SEQUENCE MGFRLNPQTV NSIAKRYSTS GKITFDDYIA CCVKLRALTD SFRRRDSAQQ DATA SEQUENCE GMVNFSYDDF IQCVMTV 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.300 176.300 0.001 0.000 1.140 32 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 32 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 33 D N 5.960 126.383 120.400 0.039 0.000 2.312 33 D HA 0.306 4.944 4.640 -0.002 0.000 0.252 33 D C -1.642 174.746 176.300 0.146 0.000 1.150 33 D CA -1.189 52.895 54.000 0.140 0.000 0.870 33 D CB 1.810 42.821 40.800 0.351 0.000 1.153 33 D HN 0.460 nan 8.370 nan 0.000 0.457 34 P HA -0.122 nan 4.420 nan 0.000 0.220 34 P C 1.455 178.785 177.300 0.050 0.000 1.144 34 P CA 0.811 63.924 63.100 0.021 0.000 0.800 34 P CB 0.360 32.044 31.700 -0.026 0.000 0.772 35 L N -3.132 118.202 121.223 0.184 0.000 2.477 35 L HA 0.013 4.352 4.340 -0.002 0.000 0.220 35 L C 2.584 179.817 176.870 0.604 0.000 1.106 35 L CA 0.221 55.295 54.840 0.390 0.000 0.851 35 L CB -0.755 41.470 42.059 0.276 0.000 0.994 35 L HN -0.137 nan 8.230 nan 0.000 0.462 36 Y N 1.486 122.020 120.300 0.391 0.000 2.207 36 Y HA -0.219 4.330 4.550 -0.002 0.000 0.287 36 Y C 2.288 178.216 175.900 0.047 0.000 1.156 36 Y CA 1.446 59.580 58.100 0.056 0.000 1.182 36 Y CB -0.512 37.714 38.460 -0.390 0.000 0.979 36 Y HN 0.109 nan 8.280 nan 0.000 0.521 37 G N -0.809 107.894 108.800 -0.161 0.000 2.491 37 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 37 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 37 G C 1.434 176.179 174.900 -0.259 0.000 1.180 37 G CA 1.446 46.378 45.100 -0.280 0.000 0.774 37 G HN 0.566 nan 8.290 nan 0.000 0.562 38 Y N -0.633 119.666 120.300 -0.003 0.000 2.128 38 Y HA -0.045 4.504 4.550 -0.002 0.000 0.284 38 Y C 2.465 178.281 175.900 -0.140 0.000 1.154 38 Y CA 1.153 59.248 58.100 -0.008 0.000 1.149 38 Y CB -0.619 37.920 38.460 0.133 0.000 0.976 38 Y HN 0.206 nan 8.280 nan 0.000 0.505 39 F N 0.661 120.504 119.950 -0.180 0.000 2.051 39 F HA -0.254 4.272 4.527 -0.002 0.000 0.296 39 F C 2.466 178.041 175.800 -0.375 0.000 1.122 39 F CA 1.408 59.173 58.000 -0.392 0.000 1.201 39 F CB -0.693 38.169 39.000 -0.231 0.000 0.978 39 F HN -0.004 nan 8.300 nan 0.000 0.472 40 A N -0.842 121.763 122.820 -0.358 0.000 1.958 40 A HA -0.287 4.032 4.320 -0.002 0.000 0.221 40 A C 2.327 179.772 177.584 -0.232 0.000 1.178 40 A CA 2.148 53.966 52.037 -0.365 0.000 0.642 40 A CB -1.515 17.165 19.000 -0.533 0.000 0.816 40 A HN 0.469 nan 8.150 nan 0.000 0.453 41 S N -1.403 114.173 115.700 -0.206 0.000 2.419 41 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 41 S C 1.664 176.177 174.600 -0.145 0.000 1.019 41 S CA 1.974 60.093 58.200 -0.135 0.000 0.982 41 S CB -0.324 62.831 63.200 -0.075 0.000 0.789 41 S HN 1.036 nan 8.310 nan 0.000 0.490 42 V N -2.566 117.209 119.914 -0.232 0.000 3.539 42 V HA 0.618 4.737 4.120 -0.002 0.000 0.262 42 V C 0.765 176.687 176.094 -0.287 0.000 1.381 42 V CA 0.106 62.274 62.300 -0.220 0.000 1.060 42 V CB -0.695 31.001 31.823 -0.212 0.000 0.842 42 V HN 0.350 nan 8.190 nan 0.000 0.445 43 A N 1.528 124.070 122.820 -0.463 0.000 2.555 43 A HA 0.545 4.864 4.320 -0.002 0.000 0.233 43 A C 0.894 178.357 177.584 -0.201 0.000 1.060 43 A CA 0.805 52.552 52.037 -0.483 0.000 0.759 43 A CB -0.484 18.110 19.000 -0.677 0.000 0.995 43 A HN 1.019 nan 8.150 nan 0.000 0.506 44 G N -0.242 108.484 108.800 -0.124 0.000 2.504 44 G HA2 0.421 4.380 3.960 -0.002 0.000 0.288 44 G HA3 0.421 4.380 3.960 -0.002 0.000 0.288 44 G C 0.504 175.403 174.900 -0.001 0.000 1.182 44 G CA -0.081 44.989 45.100 -0.050 0.000 0.894 44 G HN 0.780 nan 8.290 nan 0.000 0.521 45 Q N 0.567 120.371 119.800 0.007 0.000 2.389 45 Q HA -0.135 4.204 4.340 -0.002 0.000 0.213 45 Q C 1.305 177.333 176.000 0.046 0.000 0.989 45 Q CA 1.810 57.628 55.803 0.026 0.000 0.891 45 Q CB -0.296 28.452 28.738 0.016 0.000 0.923 45 Q HN 0.707 nan 8.270 nan 0.000 0.455 46 D N -1.017 119.413 120.400 0.050 0.000 2.339 46 D HA 0.177 4.816 4.640 -0.002 0.000 0.217 46 D C 0.954 177.321 176.300 0.111 0.000 1.050 46 D CA 0.422 54.462 54.000 0.066 0.000 0.856 46 D CB -0.384 40.447 40.800 0.052 0.000 0.922 46 D HN 0.311 nan 8.370 nan 0.000 0.518 47 G N 0.105 108.995 108.800 0.150 0.000 2.160 47 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.251 47 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.251 47 G C -0.163 174.957 174.900 0.367 0.000 1.008 47 G CA -0.050 45.228 45.100 0.297 0.000 0.724 47 G HN 0.370 nan 8.290 nan 0.000 0.514 48 Q N -0.382 119.529 119.800 0.186 0.000 2.377 48 Q HA 0.736 5.074 4.340 -0.002 0.000 0.271 48 Q C 0.580 176.578 176.000 -0.003 0.000 1.077 48 Q CA -0.613 55.282 55.803 0.155 0.000 0.820 48 Q CB 2.363 31.163 28.738 0.104 0.000 1.347 48 Q HN 0.804 nan 8.270 nan 0.000 0.444 49 I N -1.588 118.973 120.570 -0.016 0.000 2.846 49 I HA 0.610 4.779 4.170 -0.002 0.000 0.307 49 I C -0.412 175.694 176.117 -0.019 0.000 1.053 49 I CA -1.103 60.127 61.300 -0.117 0.000 1.050 49 I CB 2.134 39.979 38.000 -0.258 0.000 1.239 49 I HN 0.410 nan 8.210 nan 0.000 0.439 50 D N 3.396 123.779 120.400 -0.029 0.000 2.549 50 D HA 0.493 5.132 4.640 -0.002 0.000 0.270 50 D C 0.990 177.295 176.300 0.008 0.000 1.181 50 D CA -0.478 53.522 54.000 0.000 0.000 1.070 50 D CB 1.152 41.949 40.800 -0.005 0.000 1.154 50 D HN 0.645 nan 8.370 nan 0.000 0.602 51 A N -0.145 122.686 122.820 0.017 0.000 1.940 51 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 51 A C 1.597 179.196 177.584 0.025 0.000 1.176 51 A CA 1.785 53.838 52.037 0.026 0.000 0.631 51 A CB -0.860 18.154 19.000 0.022 0.000 0.814 51 A HN 0.637 nan 8.150 nan 0.000 0.446 52 D N -0.480 119.928 120.400 0.012 0.000 2.097 52 D HA -0.157 4.482 4.640 -0.002 0.000 0.195 52 D C 1.852 178.153 176.300 0.001 0.000 0.989 52 D CA 1.646 55.652 54.000 0.010 0.000 0.827 52 D CB -0.220 40.580 40.800 -0.000 0.000 0.966 52 D HN 0.652 nan 8.370 nan 0.000 0.456 53 E N 0.385 120.570 120.200 -0.025 0.000 2.072 53 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 53 E C 2.125 178.696 176.600 -0.048 0.000 0.982 53 E CA 0.145 56.506 56.400 -0.065 0.000 0.803 53 E CB -0.030 29.595 29.700 -0.126 0.000 0.755 53 E HN 0.052 nan 8.360 nan 0.000 0.453 54 L N 1.636 122.856 121.223 -0.006 0.000 2.012 54 L HA -0.272 4.067 4.340 -0.002 0.000 0.210 54 L C 2.411 179.356 176.870 0.125 0.000 1.073 54 L CA 1.988 56.873 54.840 0.075 0.000 0.748 54 L CB -0.612 41.513 42.059 0.109 0.000 0.891 54 L HN 0.123 nan 8.230 nan 0.000 0.431 55 Q N -0.703 119.156 119.800 0.098 0.000 2.170 55 Q HA -0.252 4.087 4.340 -0.002 0.000 0.203 55 Q C 2.336 178.408 176.000 0.119 0.000 0.976 55 Q CA 1.625 57.507 55.803 0.130 0.000 0.858 55 Q CB -0.088 28.713 28.738 0.106 0.000 0.907 55 Q HN 0.531 nan 8.270 nan 0.000 0.433 56 R N -0.059 120.483 120.500 0.070 0.000 2.066 56 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 56 R C 2.785 179.127 176.300 0.071 0.000 1.131 56 R CA 1.786 57.918 56.100 0.054 0.000 0.955 56 R CB -0.406 29.903 30.300 0.014 0.000 0.851 56 R HN 0.620 nan 8.270 nan 0.000 0.432 57 C N -0.800 118.538 119.300 0.063 0.000 2.468 57 C HA 0.189 4.648 4.460 -0.002 0.000 0.277 57 C C 2.312 177.419 174.990 0.196 0.000 1.400 57 C CA -0.225 58.853 59.018 0.099 0.000 1.770 57 C CB -1.023 26.705 27.740 -0.020 0.000 1.905 57 C HN 0.359 nan 8.230 nan 0.000 0.519 58 L N 1.411 122.797 121.223 0.271 0.000 2.093 58 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 58 L C 3.028 180.018 176.870 0.201 0.000 1.085 58 L CA 1.944 56.979 54.840 0.325 0.000 0.755 58 L CB -0.745 41.526 42.059 0.353 0.000 0.904 58 L HN 0.382 nan 8.230 nan 0.000 0.435 59 T N -1.294 113.353 114.554 0.154 0.000 2.674 59 T HA -0.194 4.155 4.350 -0.002 0.000 0.265 59 T C 1.875 176.606 174.700 0.052 0.000 1.039 59 T CA 1.015 63.172 62.100 0.096 0.000 1.150 59 T CB -0.103 68.814 68.868 0.081 0.000 0.864 59 T HN 0.243 nan 8.240 nan 0.000 0.427 60 Q N 1.260 121.089 119.800 0.048 0.000 2.135 60 Q HA -0.082 4.257 4.340 -0.002 0.000 0.204 60 Q C 2.691 178.587 176.000 -0.173 0.000 0.981 60 Q CA 1.662 57.495 55.803 0.050 0.000 0.856 60 Q CB -0.920 27.923 28.738 0.175 0.000 0.902 60 Q HN 0.705 nan 8.270 nan 0.000 0.425 61 S N -0.674 114.731 115.700 -0.492 0.000 2.469 61 S HA -0.015 4.454 4.470 -0.002 0.000 0.238 61 S C 1.467 175.963 174.600 -0.173 0.000 0.998 61 S CA 0.989 58.628 58.200 -0.935 0.000 0.957 61 S CB -0.410 62.503 63.200 -0.478 0.000 0.764 61 S HN 0.517 nan 8.310 nan 0.000 0.514 62 G N 1.165 109.953 108.800 -0.019 0.000 2.198 62 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.260 62 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.260 62 G C 0.381 175.337 174.900 0.094 0.000 1.025 62 G CA 0.434 45.565 45.100 0.051 0.000 0.769 62 G HN 0.655 nan 8.290 nan 0.000 0.507 63 I N -0.319 120.339 120.570 0.146 0.000 2.394 63 I HA 0.041 4.210 4.170 -0.002 0.000 0.251 63 I C 2.693 178.847 176.117 0.061 0.000 1.136 63 I CA 1.790 63.153 61.300 0.104 0.000 1.425 63 I CB -0.154 37.829 38.000 -0.028 0.000 1.079 63 I HN 0.364 nan 8.210 nan 0.000 0.425 64 A N 0.840 123.693 122.820 0.054 0.000 2.070 64 A HA -0.019 4.300 4.320 -0.002 0.000 0.220 64 A C 1.720 179.218 177.584 -0.144 0.000 1.159 64 A CA 0.890 52.924 52.037 -0.004 0.000 0.656 64 A CB -1.333 17.576 19.000 -0.151 0.000 0.800 64 A HN 0.643 nan 8.150 nan 0.000 0.453 65 G N -1.478 107.259 108.800 -0.106 0.000 2.266 65 G HA2 0.161 4.120 3.960 -0.002 0.000 0.269 65 G HA3 0.161 4.120 3.960 -0.002 0.000 0.269 65 G C 1.333 176.051 174.900 -0.303 0.000 0.863 65 G CA 1.186 46.194 45.100 -0.152 0.000 1.268 65 G HN 2.004 nan 8.290 nan 0.000 0.426 66 G N -0.197 108.449 108.800 -0.257 0.000 2.659 66 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.202 66 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.202 66 G C 0.597 175.338 174.900 -0.265 0.000 1.186 66 G CA 0.240 45.148 45.100 -0.319 0.000 0.783 66 G HN 0.978 nan 8.290 nan 0.000 0.521 67 Y N 1.517 121.669 120.300 -0.247 0.000 2.279 67 Y HA 0.569 5.118 4.550 -0.001 0.000 0.350 67 Y C 1.313 177.124 175.900 -0.149 0.000 1.288 67 Y CA -0.209 57.742 58.100 -0.250 0.000 1.547 67 Y CB 0.260 38.390 38.460 -0.551 0.000 1.381 67 Y HN 0.200 nan 8.280 nan 0.000 0.630 68 K N 3.166 123.626 120.400 0.099 0.000 2.350 68 K HA 0.148 4.467 4.320 -0.002 0.000 0.279 68 K C -2.302 174.250 176.600 -0.080 0.000 1.027 68 K CA -1.529 54.768 56.287 0.016 0.000 0.969 68 K CB -0.025 32.494 32.500 0.031 0.000 0.954 68 K HN 0.354 nan 8.250 nan 0.000 0.474 69 P HA -0.085 nan 4.420 nan 0.000 0.268 69 P C -0.557 176.644 177.300 -0.164 0.000 1.208 69 P CA 0.263 63.266 63.100 -0.162 0.000 0.777 69 P CB 0.339 32.023 31.700 -0.026 0.000 0.875 70 F N 1.131 121.132 119.950 0.084 0.000 2.539 70 F HA 0.066 4.591 4.527 -0.002 0.000 0.340 70 F C 1.616 177.437 175.800 0.035 0.000 1.185 70 F CA 0.098 58.122 58.000 0.039 0.000 1.333 70 F CB -0.104 38.905 39.000 0.015 0.000 1.152 70 F HN 0.367 nan 8.300 nan 0.000 0.602 71 N N 0.830 119.668 118.700 0.229 0.000 2.472 71 N HA 0.287 5.026 4.740 -0.002 0.000 0.289 71 N C 0.387 175.960 175.510 0.106 0.000 1.156 71 N CA -0.770 52.357 53.050 0.129 0.000 0.940 71 N CB 0.683 39.221 38.487 0.086 0.000 1.200 71 N HN 0.502 nan 8.380 nan 0.000 0.511 72 L N 0.133 121.400 121.223 0.073 0.000 1.991 72 L HA -0.231 4.108 4.340 -0.002 0.000 0.221 72 L C 2.175 179.069 176.870 0.039 0.000 1.079 72 L CA 2.105 56.977 54.840 0.052 0.000 0.778 72 L CB -1.163 40.918 42.059 0.037 0.000 0.893 72 L HN 0.914 nan 8.230 nan 0.000 0.437 73 E N -0.975 119.244 120.200 0.031 0.000 2.097 73 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 73 E C 1.989 178.597 176.600 0.014 0.000 1.000 73 E CA 2.209 58.619 56.400 0.018 0.000 0.804 73 E CB -0.572 29.135 29.700 0.012 0.000 0.740 73 E HN 0.627 nan 8.360 nan 0.000 0.454 74 T N -0.574 113.995 114.554 0.025 0.000 2.788 74 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 74 T C 2.107 176.782 174.700 -0.042 0.000 1.044 74 T CA 1.283 63.380 62.100 -0.006 0.000 1.139 74 T CB -0.665 68.217 68.868 0.022 0.000 0.867 74 T HN 0.267 nan 8.240 nan 0.000 0.454 75 C N 1.608 120.903 119.300 -0.007 0.000 2.440 75 C HA 0.022 4.481 4.460 -0.002 0.000 0.278 75 C C 2.845 177.834 174.990 -0.001 0.000 1.295 75 C CA 0.135 59.148 59.018 -0.010 0.000 1.738 75 C CB -0.917 26.848 27.740 0.041 0.000 1.987 75 C HN 0.533 nan 8.230 nan 0.000 0.492 76 R N 0.756 121.260 120.500 0.006 0.000 2.159 76 R HA -0.095 4.244 4.340 -0.002 0.000 0.237 76 R C 1.914 178.213 176.300 -0.002 0.000 1.131 76 R CA 1.105 57.209 56.100 0.006 0.000 0.982 76 R CB -0.546 29.756 30.300 0.005 0.000 0.868 76 R HN 0.538 nan 8.270 nan 0.000 0.453 77 L N 0.052 121.267 121.223 -0.012 0.000 2.131 77 L HA -0.065 4.274 4.340 -0.002 0.000 0.206 77 L C 2.506 179.367 176.870 -0.016 0.000 1.087 77 L CA 1.028 55.858 54.840 -0.016 0.000 0.767 77 L CB -0.247 41.798 42.059 -0.025 0.000 0.917 77 L HN 0.121 nan 8.230 nan 0.000 0.441 78 M N -1.221 118.360 119.600 -0.033 0.000 2.175 78 M HA -0.174 4.305 4.480 -0.002 0.000 0.264 78 M C 2.256 178.557 176.300 0.002 0.000 1.063 78 M CA 1.216 56.497 55.300 -0.033 0.000 1.119 78 M CB -0.295 32.259 32.600 -0.077 0.000 1.377 78 M HN 0.043 nan 8.290 nan 0.000 0.415 79 V N -0.423 119.500 119.914 0.015 0.000 2.295 79 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 79 V C 2.335 178.444 176.094 0.026 0.000 1.049 79 V CA 2.170 64.490 62.300 0.034 0.000 1.024 79 V CB -0.737 31.106 31.823 0.034 0.000 0.648 79 V HN 0.429 nan 8.190 nan 0.000 0.447 80 S N -0.555 115.154 115.700 0.015 0.000 2.383 80 S HA -0.268 4.200 4.470 -0.002 0.000 0.229 80 S C 1.901 176.512 174.600 0.018 0.000 1.030 80 S CA 2.178 60.385 58.200 0.013 0.000 1.002 80 S CB -0.437 62.766 63.200 0.004 0.000 0.829 80 S HN 0.602 nan 8.310 nan 0.000 0.467 81 M N 0.331 119.942 119.600 0.019 0.000 2.296 81 M HA 0.025 4.504 4.480 -0.002 0.000 0.265 81 M C 1.039 177.353 176.300 0.024 0.000 1.064 81 M CA 1.459 56.776 55.300 0.028 0.000 1.109 81 M CB -0.014 32.608 32.600 0.036 0.000 1.396 81 M HN 0.249 nan 8.290 nan 0.000 0.430 82 L N -1.119 120.116 121.223 0.021 0.000 2.766 82 L HA 0.177 4.516 4.340 -0.002 0.000 0.242 82 L C 0.097 176.986 176.870 0.032 0.000 1.136 82 L CA -0.310 54.543 54.840 0.022 0.000 0.933 82 L CB 0.315 42.387 42.059 0.022 0.000 1.241 82 L HN 0.048 nan 8.230 nan 0.000 0.522 83 D N 2.018 122.437 120.400 0.032 0.000 2.563 83 D HA 0.034 4.673 4.640 -0.002 0.000 0.222 83 D C 0.631 176.946 176.300 0.026 0.000 1.145 83 D CA -0.418 53.602 54.000 0.034 0.000 1.001 83 D CB 0.434 41.253 40.800 0.033 0.000 1.049 83 D HN 0.171 nan 8.370 nan 0.000 0.515 84 R N 1.628 122.143 120.500 0.025 0.000 4.071 84 R HA 0.262 4.601 4.340 -0.002 0.000 0.220 84 R C -0.250 176.062 176.300 0.019 0.000 1.614 84 R CA -0.353 55.759 56.100 0.020 0.000 1.505 84 R CB 0.282 30.593 30.300 0.018 0.000 1.384 84 R HN 0.090 nan 8.270 nan 0.000 0.758 85 D N 0.754 121.166 120.400 0.020 0.000 2.107 85 D HA -0.047 4.592 4.640 -0.002 0.000 0.458 85 D C 0.326 176.636 176.300 0.017 0.000 0.958 85 D CA -0.026 53.985 54.000 0.019 0.000 0.966 85 D CB 0.449 41.265 40.800 0.026 0.000 1.526 85 D HN 0.273 nan 8.370 nan 0.000 0.505 86 M N 0.909 120.519 119.600 0.016 0.000 2.732 86 M HA -0.213 4.266 4.480 -0.002 0.000 0.207 86 M C 0.719 177.028 176.300 0.015 0.000 0.513 86 M CA 1.103 56.410 55.300 0.012 0.000 0.652 86 M CB -2.180 30.424 32.600 0.008 0.000 2.410 86 M HN 0.088 nan 8.290 nan 0.000 0.660 87 S N -1.670 114.043 115.700 0.022 0.000 2.425 87 S HA 0.476 4.945 4.470 -0.002 0.000 0.225 87 S C 1.753 176.368 174.600 0.025 0.000 1.024 87 S CA 0.900 59.115 58.200 0.025 0.000 0.951 87 S CB 0.096 63.317 63.200 0.034 0.000 0.796 87 S HN 2.015 nan 8.310 nan 0.000 0.498 88 G N 1.342 110.158 108.800 0.026 0.000 2.160 88 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.244 88 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.244 88 G C 0.155 175.074 174.900 0.031 0.000 1.022 88 G CA 0.635 45.749 45.100 0.024 0.000 0.741 88 G HN 1.502 nan 8.290 nan 0.000 0.508 89 T N -3.351 111.230 114.554 0.044 0.000 2.739 89 T HA 0.815 5.163 4.350 -0.002 0.000 0.303 89 T C -0.431 174.322 174.700 0.088 0.000 1.389 89 T CA -0.109 62.027 62.100 0.060 0.000 1.001 89 T CB 2.336 71.240 68.868 0.059 0.000 1.436 89 T HN 1.707 nan 8.240 nan 0.000 0.500 90 M N -0.054 119.625 119.600 0.130 0.000 2.575 90 M HA 0.867 5.345 4.480 -0.002 0.000 0.284 90 M C -0.441 176.024 176.300 0.275 0.000 1.253 90 M CA -0.773 54.631 55.300 0.173 0.000 0.861 90 M CB 1.881 34.588 32.600 0.178 0.000 1.733 90 M HN 0.965 nan 8.290 nan 0.000 0.462 91 G N 0.225 109.175 108.800 0.249 0.000 2.552 91 G HA2 0.504 4.463 3.960 -0.002 0.000 0.324 91 G HA3 0.504 4.463 3.960 -0.002 0.000 0.324 91 G C -0.491 174.494 174.900 0.142 0.000 1.217 91 G CA -0.838 44.432 45.100 0.283 0.000 0.989 91 G HN 0.899 nan 8.290 nan 0.000 0.490 92 F N 0.380 120.056 119.950 -0.457 0.000 2.161 92 F HA -0.172 4.354 4.527 -0.002 0.000 0.300 92 F C 2.342 178.048 175.800 -0.157 0.000 1.089 92 F CA 2.045 59.606 58.000 -0.732 0.000 1.282 92 F CB 0.032 38.460 39.000 -0.953 0.000 1.010 92 F HN 0.499 nan 8.300 nan 0.000 0.485 93 N N 0.062 118.750 118.700 -0.020 0.000 2.120 93 N HA -0.179 4.560 4.740 -0.002 0.000 0.188 93 N C 1.552 176.993 175.510 -0.116 0.000 1.024 93 N CA 1.620 54.633 53.050 -0.063 0.000 0.852 93 N CB -0.186 38.313 38.487 0.021 0.000 1.003 93 N HN 0.338 nan 8.380 nan 0.000 0.424 94 E N 0.055 120.235 120.200 -0.033 0.000 2.028 94 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 94 E C 1.519 178.116 176.600 -0.004 0.000 0.988 94 E CA 0.713 57.112 56.400 -0.001 0.000 0.799 94 E CB -0.225 29.515 29.700 0.066 0.000 0.755 94 E HN 0.299 nan 8.360 nan 0.000 0.447 95 F N 1.860 121.739 119.950 -0.117 0.000 2.115 95 F HA -0.283 4.243 4.527 -0.002 0.000 0.300 95 F C 1.887 177.581 175.800 -0.177 0.000 1.092 95 F CA 1.667 59.622 58.000 -0.075 0.000 1.245 95 F CB -0.011 39.004 39.000 0.025 0.000 0.995 95 F HN -0.149 nan 8.300 nan 0.000 0.481 96 K N 0.045 120.185 120.400 -0.433 0.000 2.032 96 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 96 K C 2.273 178.727 176.600 -0.245 0.000 1.048 96 K CA 1.868 57.880 56.287 -0.458 0.000 0.927 96 K CB -0.359 31.868 32.500 -0.455 0.000 0.712 96 K HN 0.409 nan 8.250 nan 0.000 0.441 97 E N 0.531 120.619 120.200 -0.186 0.000 2.051 97 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 97 E C 2.064 178.559 176.600 -0.176 0.000 0.991 97 E CA 0.979 57.295 56.400 -0.141 0.000 0.799 97 E CB -0.028 29.607 29.700 -0.109 0.000 0.748 97 E HN 0.112 nan 8.360 nan 0.000 0.449 98 L N 0.360 121.471 121.223 -0.187 0.000 1.971 98 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 98 L C 2.099 178.803 176.870 -0.277 0.000 1.072 98 L CA 2.337 57.040 54.840 -0.229 0.000 0.758 98 L CB -1.031 40.931 42.059 -0.161 0.000 0.889 98 L HN 0.375 nan 8.230 nan 0.000 0.433 99 W N 0.175 121.188 121.300 -0.478 0.000 2.305 99 W HA -0.335 4.324 4.660 -0.002 0.000 0.308 99 W C 2.387 178.730 176.519 -0.293 0.000 1.226 99 W CA 2.971 60.061 57.345 -0.426 0.000 1.253 99 W CB -0.370 28.750 29.460 -0.567 0.000 1.146 99 W HN 0.360 nan 8.180 nan 0.000 0.507 100 A N -0.955 121.881 122.820 0.025 0.000 1.930 100 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 100 A C 1.953 179.358 177.584 -0.297 0.000 1.175 100 A CA 1.919 53.935 52.037 -0.035 0.000 0.627 100 A CB -1.069 17.939 19.000 0.014 0.000 0.815 100 A HN 0.163 nan 8.150 nan 0.000 0.443 101 V N 0.357 120.010 119.914 -0.435 0.000 2.244 101 V HA -0.253 3.866 4.120 -0.002 0.000 0.244 101 V C 2.568 178.105 176.094 -0.929 0.000 1.042 101 V CA 1.916 63.755 62.300 -0.768 0.000 1.006 101 V CB -0.840 30.432 31.823 -0.918 0.000 0.641 101 V HN 0.578 nan 8.190 nan 0.000 0.446 102 L N 0.475 121.261 121.223 -0.729 0.000 2.021 102 L HA -0.288 4.051 4.340 -0.002 0.000 0.215 102 L C 2.478 179.180 176.870 -0.280 0.000 1.074 102 L CA 2.452 57.028 54.840 -0.440 0.000 0.760 102 L CB -0.959 40.866 42.059 -0.390 0.000 0.889 102 L HN 0.492 nan 8.230 nan 0.000 0.433 103 N N 0.359 118.756 118.700 -0.505 0.000 2.166 103 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 103 N C 1.770 177.202 175.510 -0.130 0.000 1.019 103 N CA 1.572 54.358 53.050 -0.440 0.000 0.856 103 N CB -0.218 37.798 38.487 -0.784 0.000 0.993 103 N HN 0.255 nan 8.380 nan 0.000 0.426 104 G N -0.713 108.000 108.800 -0.145 0.000 2.402 104 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.216 104 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.216 104 G C 0.975 176.044 174.900 0.281 0.000 1.162 104 G CA 0.536 45.649 45.100 0.022 0.000 0.777 104 G HN 0.308 nan 8.290 nan 0.000 0.539 105 W N 0.945 122.330 121.300 0.141 0.000 2.363 105 W HA 0.018 4.677 4.660 -0.002 0.000 0.296 105 W C 2.675 179.510 176.519 0.527 0.000 1.212 105 W CA 0.704 58.231 57.345 0.303 0.000 1.260 105 W CB -0.803 28.759 29.460 0.170 0.000 1.131 105 W HN 0.249 nan 8.180 nan 0.000 0.530 106 R N 0.524 121.422 120.500 0.663 0.000 2.120 106 R HA -0.209 4.130 4.340 -0.002 0.000 0.234 106 R C 2.127 178.721 176.300 0.491 0.000 1.123 106 R CA 1.765 58.267 56.100 0.671 0.000 0.975 106 R CB -0.348 30.233 30.300 0.468 0.000 0.866 106 R HN -0.039 nan 8.270 nan 0.000 0.446 107 Q N -0.309 119.718 119.800 0.379 0.000 2.046 107 Q HA -0.178 4.161 4.340 -0.002 0.000 0.200 107 Q C 1.683 177.889 176.000 0.344 0.000 0.975 107 Q CA 2.163 58.138 55.803 0.286 0.000 0.836 107 Q CB -0.327 28.541 28.738 0.217 0.000 0.896 107 Q HN 0.549 nan 8.270 nan 0.000 0.428 108 H N -1.227 118.057 119.070 0.357 0.000 2.293 108 H HA -0.119 4.436 4.556 -0.002 0.000 0.300 108 H C 1.610 177.185 175.328 0.412 0.000 1.082 108 H CA 2.024 58.301 56.048 0.382 0.000 1.308 108 H CB -0.441 29.592 29.762 0.452 0.000 1.375 108 H HN 0.341 nan 8.280 nan 0.000 0.495 109 F N 0.286 120.430 119.950 0.323 0.000 2.065 109 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 109 F C 2.353 178.231 175.800 0.130 0.000 1.112 109 F CA 1.705 59.712 58.000 0.012 0.000 1.212 109 F CB -0.502 38.432 39.000 -0.110 0.000 0.975 109 F HN 0.175 nan 8.300 nan 0.000 0.476 110 I N 0.383 121.263 120.570 0.516 0.000 2.315 110 I HA -0.385 3.784 4.170 -0.002 0.000 0.251 110 I C 2.641 178.813 176.117 0.091 0.000 1.125 110 I CA 1.807 63.309 61.300 0.337 0.000 1.392 110 I CB -0.442 37.702 38.000 0.239 0.000 1.065 110 I HN 0.391 nan 8.210 nan 0.000 0.424 111 S N -0.305 115.406 115.700 0.019 0.000 2.474 111 S HA -0.111 4.358 4.470 -0.002 0.000 0.235 111 S C 1.461 175.810 174.600 -0.419 0.000 0.997 111 S CA 0.923 58.996 58.200 -0.211 0.000 0.949 111 S CB -0.575 62.426 63.200 -0.331 0.000 0.766 111 S HN 0.442 nan 8.310 nan 0.000 0.517 112 F N 0.652 120.459 119.950 -0.240 0.000 2.661 112 F HA 0.430 4.956 4.527 -0.001 0.000 0.306 112 F C 0.682 176.286 175.800 -0.327 0.000 1.094 112 F CA -0.555 57.271 58.000 -0.289 0.000 1.254 112 F CB 0.581 39.357 39.000 -0.374 0.000 1.040 112 F HN 0.167 nan 8.300 nan 0.000 0.562 113 D N -0.803 119.520 120.400 -0.128 0.000 3.123 113 D HA 0.178 4.817 4.640 -0.002 0.000 0.305 113 D C 1.319 177.615 176.300 -0.006 0.000 1.373 113 D CA 0.201 54.152 54.000 -0.082 0.000 0.889 113 D CB 0.205 41.027 40.800 0.037 0.000 1.070 113 D HN -0.124 nan 8.370 nan 0.000 0.494 114 S N 0.402 116.076 115.700 -0.044 0.000 2.390 114 S HA -0.216 4.253 4.470 -0.002 0.000 0.234 114 S C 0.827 175.421 174.600 -0.010 0.000 1.063 114 S CA 1.519 59.695 58.200 -0.040 0.000 1.108 114 S CB -0.300 62.869 63.200 -0.052 0.000 0.975 114 S HN 0.678 nan 8.310 nan 0.000 0.442 115 D N 1.077 121.479 120.400 0.002 0.000 2.280 115 D HA 0.099 4.738 4.640 -0.002 0.000 0.243 115 D C -0.569 175.764 176.300 0.054 0.000 1.129 115 D CA -0.542 53.470 54.000 0.019 0.000 0.848 115 D CB 0.530 41.339 40.800 0.015 0.000 1.107 115 D HN -0.175 nan 8.370 nan 0.000 0.471 116 R N 2.203 122.740 120.500 0.063 0.000 2.824 116 R HA 0.079 4.418 4.340 -0.002 0.000 0.240 116 R C 0.895 177.287 176.300 0.153 0.000 1.548 116 R CA -0.099 56.075 56.100 0.123 0.000 1.119 116 R CB -0.874 29.457 30.300 0.051 0.000 1.189 116 R HN 0.575 nan 8.270 nan 0.000 0.596 117 S N -0.720 115.089 115.700 0.181 0.000 2.497 117 S HA 0.171 4.640 4.470 -0.002 0.000 0.221 117 S C 1.349 176.064 174.600 0.192 0.000 1.037 117 S CA 0.240 58.530 58.200 0.150 0.000 0.920 117 S CB 0.606 63.863 63.200 0.094 0.000 0.800 117 S HN 0.594 nan 8.310 nan 0.000 0.505 118 G N 1.476 110.431 108.800 0.258 0.000 2.157 118 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.239 118 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.239 118 G C 0.161 175.180 174.900 0.199 0.000 0.982 118 G CA 0.356 45.496 45.100 0.067 0.000 0.650 118 G HN 1.337 nan 8.290 nan 0.000 0.527 119 T N -2.987 111.713 114.554 0.242 0.000 2.903 119 T HA 0.804 5.153 4.350 -0.002 0.000 0.299 119 T C -0.763 173.957 174.700 0.033 0.000 1.093 119 T CA -0.316 61.900 62.100 0.193 0.000 1.002 119 T CB 3.202 72.131 68.868 0.102 0.000 1.127 119 T HN 0.997 nan 8.240 nan 0.000 0.488 120 V N 1.580 121.477 119.914 -0.028 0.000 3.102 120 V HA 0.663 4.782 4.120 -0.002 0.000 0.312 120 V C -1.261 174.800 176.094 -0.056 0.000 1.135 120 V CA -0.901 61.306 62.300 -0.154 0.000 1.022 120 V CB 2.343 33.940 31.823 -0.376 0.000 1.056 120 V HN 1.240 nan 8.190 nan 0.000 0.436 121 D N 2.463 122.828 120.400 -0.058 0.000 2.228 121 D HA 0.510 5.149 4.640 -0.002 0.000 0.247 121 D C -2.022 174.254 176.300 -0.040 0.000 0.995 121 D CA -1.926 52.057 54.000 -0.028 0.000 0.903 121 D CB 1.490 42.281 40.800 -0.016 0.000 1.205 121 D HN 0.167 nan 8.370 nan 0.000 0.459 122 P HA -0.328 nan 4.420 nan 0.000 0.226 122 P C 0.995 178.270 177.300 -0.042 0.000 1.154 122 P CA 1.880 64.965 63.100 -0.024 0.000 0.901 122 P CB 0.106 31.800 31.700 -0.010 0.000 0.788 123 Q N -0.777 119.002 119.800 -0.034 0.000 2.123 123 Q HA -0.120 4.219 4.340 -0.002 0.000 0.199 123 Q C 2.258 178.228 176.000 -0.049 0.000 0.966 123 Q CA 1.184 56.968 55.803 -0.031 0.000 0.845 123 Q CB -0.572 28.159 28.738 -0.011 0.000 0.907 123 Q HN 0.463 nan 8.270 nan 0.000 0.439 124 E N 0.537 120.697 120.200 -0.067 0.000 2.051 124 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 124 E C 1.946 178.354 176.600 -0.321 0.000 0.991 124 E CA 1.021 57.347 56.400 -0.124 0.000 0.799 124 E CB -0.347 29.287 29.700 -0.111 0.000 0.748 124 E HN 0.208 nan 8.360 nan 0.000 0.449 125 L N 2.029 123.103 121.223 -0.248 0.000 2.137 125 L HA -0.258 4.081 4.340 -0.002 0.000 0.213 125 L C 2.212 178.971 176.870 -0.185 0.000 1.085 125 L CA 1.811 56.519 54.840 -0.219 0.000 0.760 125 L CB -0.489 41.504 42.059 -0.110 0.000 0.893 125 L HN 0.111 nan 8.230 nan 0.000 0.434 126 Q N -0.880 118.840 119.800 -0.133 0.000 2.123 126 Q HA -0.227 4.111 4.340 -0.002 0.000 0.199 126 Q C 2.291 178.249 176.000 -0.070 0.000 0.966 126 Q CA 1.572 57.323 55.803 -0.088 0.000 0.845 126 Q CB -0.186 28.521 28.738 -0.052 0.000 0.907 126 Q HN 0.490 nan 8.270 nan 0.000 0.439 127 K N 0.871 121.221 120.400 -0.084 0.000 2.062 127 K HA -0.042 4.277 4.320 -0.002 0.000 0.205 127 K C 2.114 178.681 176.600 -0.055 0.000 1.051 127 K CA 1.067 57.357 56.287 0.005 0.000 0.941 127 K CB -0.170 32.413 32.500 0.137 0.000 0.719 127 K HN 0.180 nan 8.250 nan 0.000 0.440 128 A N 0.771 123.296 122.820 -0.492 0.000 1.845 128 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 128 A C 2.032 179.618 177.584 0.004 0.000 1.195 128 A CA 1.334 53.062 52.037 -0.515 0.000 0.616 128 A CB -0.796 17.673 19.000 -0.885 0.000 0.832 128 A HN 0.197 nan 8.150 nan 0.000 0.443 129 L N 0.022 121.211 121.223 -0.057 0.000 1.990 129 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 129 L C 2.810 179.733 176.870 0.089 0.000 1.072 129 L CA 2.708 57.536 54.840 -0.021 0.000 0.755 129 L CB -1.147 40.821 42.059 -0.151 0.000 0.889 129 L HN 0.492 nan 8.230 nan 0.000 0.432 130 T N -1.625 112.965 114.554 0.060 0.000 2.607 130 T HA -0.238 4.111 4.350 -0.002 0.000 0.267 130 T C 1.511 176.289 174.700 0.130 0.000 1.049 130 T CA 2.015 64.171 62.100 0.092 0.000 1.162 130 T CB -0.907 68.005 68.868 0.073 0.000 0.863 130 T HN 0.598 nan 8.240 nan 0.000 0.424 131 T N 0.715 115.390 114.554 0.202 0.000 3.400 131 T HA 0.155 4.504 4.350 -0.002 0.000 0.254 131 T C 0.759 175.589 174.700 0.216 0.000 1.153 131 T CA 0.034 62.307 62.100 0.289 0.000 1.012 131 T CB -1.010 68.130 68.868 0.454 0.000 0.994 131 T HN 0.645 nan 8.240 nan 0.000 0.555 132 M N -1.549 118.030 119.600 -0.034 0.000 3.402 132 M HA 0.627 5.106 4.480 -0.002 0.000 0.372 132 M C 0.808 176.958 176.300 -0.250 0.000 1.610 132 M CA -0.309 54.838 55.300 -0.255 0.000 0.650 132 M CB 0.343 32.579 32.600 -0.606 0.000 1.421 132 M HN 0.164 nan 8.290 nan 0.000 0.493 133 G N 0.826 109.537 108.800 -0.148 0.000 2.189 133 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.267 133 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.267 133 G C -0.481 174.272 174.900 -0.245 0.000 0.975 133 G CA 0.181 45.153 45.100 -0.215 0.000 0.644 133 G HN 0.569 nan 8.290 nan 0.000 0.537 134 F N 1.160 121.080 119.950 -0.049 0.000 2.411 134 F HA 0.538 5.064 4.527 -0.001 0.000 0.350 134 F C 1.393 177.165 175.800 -0.046 0.000 1.114 134 F CA -0.915 57.045 58.000 -0.067 0.000 1.135 134 F CB 1.038 39.962 39.000 -0.127 0.000 1.120 134 F HN 0.171 nan 8.300 nan 0.000 0.495 135 R N 3.803 124.405 120.500 0.171 0.000 3.956 135 R HA 0.568 4.907 4.340 -0.002 0.000 0.237 135 R C -1.438 174.888 176.300 0.044 0.000 1.552 135 R CA -0.141 56.008 56.100 0.082 0.000 1.529 135 R CB -0.286 30.051 30.300 0.062 0.000 1.376 135 R HN 0.541 nan 8.270 nan 0.000 0.733 136 L N 1.507 122.745 121.223 0.026 0.000 2.341 136 L HA 0.419 4.758 4.340 -0.002 0.000 0.267 136 L C -0.270 176.587 176.870 -0.022 0.000 1.009 136 L CA -1.441 53.385 54.840 -0.022 0.000 0.819 136 L CB 1.976 43.994 42.059 -0.068 0.000 1.323 136 L HN 0.476 nan 8.230 nan 0.000 0.425 137 N N 1.394 120.076 118.700 -0.031 0.000 2.503 137 N HA 0.260 4.999 4.740 -0.002 0.000 0.267 137 N C -2.245 173.248 175.510 -0.029 0.000 1.214 137 N CA -1.430 51.607 53.050 -0.023 0.000 0.959 137 N CB 0.545 39.019 38.487 -0.021 0.000 1.142 137 N HN 0.185 nan 8.380 nan 0.000 0.455 138 P HA -0.276 nan 4.420 nan 0.000 0.217 138 P C 1.249 178.532 177.300 -0.028 0.000 1.151 138 P CA 1.592 64.679 63.100 -0.022 0.000 0.849 138 P CB 0.086 31.779 31.700 -0.012 0.000 0.787 139 Q N -0.693 119.091 119.800 -0.026 0.000 2.002 139 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 139 Q C 1.832 177.810 176.000 -0.036 0.000 0.988 139 Q CA 2.606 58.392 55.803 -0.027 0.000 0.843 139 Q CB -0.898 27.826 28.738 -0.024 0.000 0.908 139 Q HN 0.128 nan 8.270 nan 0.000 0.420 140 T N 0.939 115.465 114.554 -0.046 0.000 2.635 140 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 140 T C 1.940 176.597 174.700 -0.072 0.000 1.040 140 T CA 1.829 63.892 62.100 -0.061 0.000 1.156 140 T CB -0.494 68.328 68.868 -0.077 0.000 0.863 140 T HN 0.174 nan 8.240 nan 0.000 0.430 141 V N 2.792 122.660 119.914 -0.077 0.000 2.469 141 V HA -0.210 3.909 4.120 -0.002 0.000 0.251 141 V C 2.461 178.514 176.094 -0.069 0.000 1.064 141 V CA 1.780 64.025 62.300 -0.091 0.000 1.066 141 V CB -0.739 31.036 31.823 -0.080 0.000 0.667 141 V HN 0.619 nan 8.190 nan 0.000 0.461 142 N N 0.346 119.018 118.700 -0.047 0.000 2.250 142 N HA -0.132 4.607 4.740 -0.002 0.000 0.181 142 N C 1.899 177.395 175.510 -0.023 0.000 1.017 142 N CA 1.623 54.654 53.050 -0.033 0.000 0.866 142 N CB 0.100 38.571 38.487 -0.026 0.000 0.985 142 N HN 0.568 nan 8.380 nan 0.000 0.429 143 S N 1.201 116.886 115.700 -0.025 0.000 2.383 143 S HA -0.010 4.459 4.470 -0.002 0.000 0.227 143 S C 2.198 176.801 174.600 0.004 0.000 1.026 143 S CA 0.614 58.805 58.200 -0.015 0.000 0.981 143 S CB -0.367 62.821 63.200 -0.021 0.000 0.818 143 S HN 0.297 nan 8.310 nan 0.000 0.472 144 I N 2.350 122.917 120.570 -0.005 0.000 2.202 144 I HA -0.175 3.994 4.170 -0.002 0.000 0.242 144 I C 2.985 179.152 176.117 0.084 0.000 1.091 144 I CA 1.121 62.445 61.300 0.039 0.000 1.368 144 I CB -0.724 37.224 38.000 -0.087 0.000 1.058 144 I HN 0.330 nan 8.210 nan 0.000 0.410 145 A N 0.781 123.604 122.820 0.005 0.000 1.917 145 A HA -0.273 4.046 4.320 -0.002 0.000 0.219 145 A C 2.318 179.933 177.584 0.051 0.000 1.182 145 A CA 1.912 53.957 52.037 0.014 0.000 0.633 145 A CB -0.522 18.465 19.000 -0.021 0.000 0.819 145 A HN 0.315 nan 8.150 nan 0.000 0.448 146 K N -1.008 119.410 120.400 0.030 0.000 1.978 146 K HA -0.198 4.121 4.320 -0.002 0.000 0.214 146 K C 2.359 178.967 176.600 0.013 0.000 1.049 146 K CA 1.831 58.128 56.287 0.016 0.000 0.939 146 K CB -0.204 32.296 32.500 -0.001 0.000 0.721 146 K HN 0.371 nan 8.250 nan 0.000 0.441 147 R N 0.044 120.547 120.500 0.005 0.000 2.159 147 R HA -0.160 4.179 4.340 -0.002 0.000 0.237 147 R C 1.138 177.337 176.300 -0.168 0.000 1.131 147 R CA 1.587 57.637 56.100 -0.085 0.000 0.982 147 R CB -0.403 29.828 30.300 -0.115 0.000 0.868 147 R HN 0.298 nan 8.270 nan 0.000 0.453 148 Y N 0.167 120.437 120.300 -0.050 0.000 2.495 148 Y HA 0.329 4.879 4.550 0.000 0.000 0.293 148 Y C -0.016 175.871 175.900 -0.022 0.000 1.186 148 Y CA -0.142 57.931 58.100 -0.044 0.000 1.266 148 Y CB 0.471 38.894 38.460 -0.062 0.000 1.101 148 Y HN -0.046 nan 8.280 nan 0.000 0.517 149 S N -0.480 115.256 115.700 0.060 0.000 2.525 149 S HA 0.477 4.946 4.470 -0.002 0.000 0.290 149 S C 0.036 174.646 174.600 0.016 0.000 1.152 149 S CA -0.654 57.573 58.200 0.045 0.000 1.072 149 S CB 1.662 64.879 63.200 0.029 0.000 1.027 149 S HN 0.024 nan 8.310 nan 0.000 0.500 150 T N 2.074 116.643 114.554 0.026 0.000 2.847 150 T HA 0.413 4.762 4.350 -0.002 0.000 0.291 150 T C 0.275 174.986 174.700 0.018 0.000 0.998 150 T CA -0.382 61.727 62.100 0.015 0.000 0.967 150 T CB 1.060 69.942 68.868 0.023 0.000 0.954 150 T HN 0.639 nan 8.240 nan 0.000 0.441 151 S N 2.303 118.009 115.700 0.010 0.000 3.445 151 S HA -0.227 4.242 4.470 -0.002 0.000 0.319 151 S C 1.430 176.038 174.600 0.012 0.000 1.209 151 S CA 1.605 59.811 58.200 0.011 0.000 0.934 151 S CB -1.392 61.816 63.200 0.015 0.000 0.999 151 S HN 1.702 nan 8.310 nan 0.000 0.582 152 G N -0.585 108.222 108.800 0.013 0.000 2.176 152 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 152 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 152 G C -0.162 174.748 174.900 0.016 0.000 0.979 152 G CA 0.821 45.928 45.100 0.012 0.000 0.641 152 G HN 0.671 nan 8.290 nan 0.000 0.530 153 K N -0.938 119.478 120.400 0.026 0.000 2.433 153 K HA 0.824 5.143 4.320 -0.002 0.000 0.252 153 K C -0.756 175.878 176.600 0.057 0.000 1.015 153 K CA -1.006 55.301 56.287 0.033 0.000 0.860 153 K CB 1.737 34.259 32.500 0.037 0.000 1.359 153 K HN 0.100 nan 8.250 nan 0.000 0.452 154 I N 1.324 121.940 120.570 0.076 0.000 2.439 154 I HA 0.178 4.347 4.170 -0.002 0.000 0.285 154 I C 0.282 176.510 176.117 0.184 0.000 1.021 154 I CA -0.677 60.699 61.300 0.126 0.000 1.091 154 I CB 1.884 39.964 38.000 0.132 0.000 1.242 154 I HN 0.667 nan 8.210 nan 0.000 0.439 155 T N 1.628 116.284 114.554 0.170 0.000 2.766 155 T HA 0.153 4.501 4.350 -0.002 0.000 0.295 155 T C 1.044 175.869 174.700 0.207 0.000 1.024 155 T CA -0.087 62.120 62.100 0.178 0.000 1.018 155 T CB 0.784 69.715 68.868 0.105 0.000 1.002 155 T HN 0.509 nan 8.240 nan 0.000 0.532 156 F N 0.805 120.633 119.950 -0.202 0.000 2.046 156 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 156 F C 2.503 178.206 175.800 -0.162 0.000 1.123 156 F CA 2.092 59.663 58.000 -0.715 0.000 1.199 156 F CB -0.280 37.979 39.000 -1.235 0.000 0.972 156 F HN 0.831 nan 8.300 nan 0.000 0.474 157 D N 0.408 120.709 120.400 -0.166 0.000 2.133 157 D HA -0.247 4.392 4.640 -0.002 0.000 0.192 157 D C 1.602 177.879 176.300 -0.039 0.000 1.001 157 D CA 1.975 55.923 54.000 -0.086 0.000 0.844 157 D CB -0.355 40.476 40.800 0.051 0.000 0.944 157 D HN 0.383 nan 8.370 nan 0.000 0.447 158 D N -0.905 119.517 120.400 0.037 0.000 2.183 158 D HA -0.145 4.493 4.640 -0.002 0.000 0.203 158 D C 1.851 178.163 176.300 0.020 0.000 0.969 158 D CA 0.432 54.496 54.000 0.105 0.000 0.842 158 D CB -0.512 40.403 40.800 0.191 0.000 0.957 158 D HN 0.435 nan 8.370 nan 0.000 0.484 159 Y N 1.550 121.789 120.300 -0.100 0.000 2.181 159 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 159 Y C 1.979 177.708 175.900 -0.285 0.000 1.146 159 Y CA 1.182 59.195 58.100 -0.144 0.000 1.164 159 Y CB -0.207 38.312 38.460 0.099 0.000 0.982 159 Y HN -0.178 nan 8.280 nan 0.000 0.515 160 I N 1.012 121.311 120.570 -0.452 0.000 2.142 160 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 160 I C 2.767 178.645 176.117 -0.399 0.000 1.078 160 I CA 1.529 62.543 61.300 -0.477 0.000 1.343 160 I CB -2.031 35.760 38.000 -0.348 0.000 1.046 160 I HN 0.383 nan 8.210 nan 0.000 0.405 161 A N 0.039 122.709 122.820 -0.251 0.000 1.917 161 A HA -0.318 4.000 4.320 -0.002 0.000 0.219 161 A C 2.680 180.113 177.584 -0.253 0.000 1.182 161 A CA 2.110 54.056 52.037 -0.153 0.000 0.633 161 A CB -1.404 17.601 19.000 0.008 0.000 0.819 161 A HN 0.603 nan 8.150 nan 0.000 0.448 162 C N -0.953 118.054 119.300 -0.489 0.000 2.436 162 C HA -0.171 4.288 4.460 -0.002 0.000 0.277 162 C C 2.885 177.438 174.990 -0.728 0.000 1.241 162 C CA 1.270 59.761 59.018 -0.878 0.000 1.721 162 C CB -1.734 25.226 27.740 -1.301 0.000 2.043 162 C HN 0.693 nan 8.230 nan 0.000 0.472 163 C N 0.383 119.168 119.300 -0.859 0.000 2.413 163 C HA -0.063 4.396 4.460 -0.002 0.000 0.276 163 C C 2.657 177.310 174.990 -0.561 0.000 1.248 163 C CA 1.341 59.755 59.018 -1.006 0.000 1.742 163 C CB -1.451 25.204 27.740 -1.808 0.000 2.017 163 C HN 0.606 nan 8.230 nan 0.000 0.481 164 V N 1.249 121.002 119.914 -0.269 0.000 2.220 164 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 164 V C 2.554 178.646 176.094 -0.003 0.000 1.049 164 V CA 2.374 64.710 62.300 0.061 0.000 1.003 164 V CB -0.738 31.093 31.823 0.014 0.000 0.634 164 V HN 0.565 nan 8.190 nan 0.000 0.444 165 K N -0.446 119.900 120.400 -0.090 0.000 2.103 165 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 165 K C 2.190 178.730 176.600 -0.100 0.000 1.048 165 K CA 1.581 57.825 56.287 -0.072 0.000 0.930 165 K CB -0.238 32.227 32.500 -0.059 0.000 0.716 165 K HN 0.366 nan 8.250 nan 0.000 0.444 166 L N 0.250 121.338 121.223 -0.225 0.000 2.046 166 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 166 L C 2.779 179.651 176.870 0.002 0.000 1.077 166 L CA 1.359 56.027 54.840 -0.287 0.000 0.747 166 L CB -0.270 41.315 42.059 -0.791 0.000 0.896 166 L HN 0.237 nan 8.230 nan 0.000 0.432 167 R N -0.229 120.376 120.500 0.175 0.000 2.066 167 R HA -0.146 4.193 4.340 -0.002 0.000 0.232 167 R C 2.297 178.700 176.300 0.172 0.000 1.131 167 R CA 1.466 57.750 56.100 0.306 0.000 0.955 167 R CB -0.323 30.218 30.300 0.401 0.000 0.851 167 R HN 0.357 nan 8.270 nan 0.000 0.432 168 A N 0.828 123.716 122.820 0.113 0.000 1.865 168 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 168 A C 2.196 179.830 177.584 0.084 0.000 1.191 168 A CA 1.636 53.721 52.037 0.079 0.000 0.623 168 A CB -0.802 18.225 19.000 0.046 0.000 0.826 168 A HN 0.363 nan 8.150 nan 0.000 0.444 169 L N -0.743 120.518 121.223 0.064 0.000 2.083 169 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 169 L C 2.702 179.666 176.870 0.157 0.000 1.083 169 L CA 1.722 56.612 54.840 0.083 0.000 0.752 169 L CB -0.858 41.212 42.059 0.020 0.000 0.899 169 L HN 0.368 nan 8.230 nan 0.000 0.433 170 T N -1.271 113.369 114.554 0.144 0.000 2.867 170 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 170 T C 1.388 176.219 174.700 0.218 0.000 1.057 170 T CA 1.132 63.348 62.100 0.192 0.000 1.136 170 T CB -0.153 68.830 68.868 0.191 0.000 0.874 170 T HN 0.298 nan 8.240 nan 0.000 0.466 171 D N 1.237 121.736 120.400 0.164 0.000 2.103 171 D HA -0.009 4.629 4.640 -0.002 0.000 0.199 171 D C 2.475 178.852 176.300 0.129 0.000 0.978 171 D CA 0.990 55.066 54.000 0.127 0.000 0.829 171 D CB -0.335 40.521 40.800 0.092 0.000 0.981 171 D HN 0.297 nan 8.370 nan 0.000 0.464 172 S N 0.335 116.121 115.700 0.143 0.000 2.399 172 S HA -0.136 4.333 4.470 -0.002 0.000 0.231 172 S C 1.771 176.476 174.600 0.175 0.000 1.022 172 S CA 0.469 58.751 58.200 0.137 0.000 0.983 172 S CB -0.384 62.904 63.200 0.148 0.000 0.803 172 S HN 0.249 nan 8.310 nan 0.000 0.480 173 F N 2.484 122.515 119.950 0.135 0.000 2.039 173 F HA -0.025 4.500 4.527 -0.002 0.000 0.294 173 F C 2.575 178.428 175.800 0.088 0.000 1.130 173 F CA 1.300 59.403 58.000 0.171 0.000 1.189 173 F CB -0.226 38.878 39.000 0.172 0.000 0.983 173 F HN -0.062 nan 8.300 nan 0.000 0.471 174 R N -0.039 120.602 120.500 0.235 0.000 2.119 174 R HA -0.285 4.054 4.340 -0.002 0.000 0.246 174 R C 2.351 178.640 176.300 -0.019 0.000 1.146 174 R CA 1.918 58.083 56.100 0.107 0.000 0.962 174 R CB -0.486 29.897 30.300 0.139 0.000 0.863 174 R HN 0.243 nan 8.270 nan 0.000 0.442 175 R N 0.800 121.295 120.500 -0.010 0.000 2.115 175 R HA -0.185 4.154 4.340 -0.002 0.000 0.239 175 R C 2.151 178.383 176.300 -0.113 0.000 1.133 175 R CA 2.085 58.160 56.100 -0.042 0.000 0.935 175 R CB -0.115 30.172 30.300 -0.021 0.000 0.853 175 R HN 0.138 nan 8.270 nan 0.000 0.433 176 R N -0.412 119.966 120.500 -0.204 0.000 2.189 176 R HA -0.046 4.293 4.340 -0.002 0.000 0.218 176 R C 0.443 176.556 176.300 -0.312 0.000 1.074 176 R CA 1.011 56.933 56.100 -0.296 0.000 0.991 176 R CB -0.129 29.890 30.300 -0.467 0.000 0.883 176 R HN 0.204 nan 8.270 nan 0.000 0.457 177 D N 1.036 121.235 120.400 -0.335 0.000 2.688 177 D HA -0.018 4.620 4.640 -0.002 0.000 0.228 177 D C -0.301 175.931 176.300 -0.112 0.000 1.116 177 D CA -0.160 53.689 54.000 -0.252 0.000 1.023 177 D CB 0.082 40.729 40.800 -0.255 0.000 1.100 177 D HN 0.070 nan 8.370 nan 0.000 0.487 178 S N 0.919 116.555 115.700 -0.107 0.000 3.544 178 S HA 0.443 4.911 4.470 -0.002 0.000 0.227 178 S C 0.862 175.438 174.600 -0.041 0.000 1.387 178 S CA -0.147 58.015 58.200 -0.064 0.000 1.182 178 S CB 0.245 63.405 63.200 -0.067 0.000 1.243 178 S HN 0.384 nan 8.310 nan 0.000 0.467 179 A N 0.702 123.506 122.820 -0.027 0.000 2.367 179 A HA 0.228 4.547 4.320 -0.002 0.000 0.205 179 A C 0.215 177.802 177.584 0.006 0.000 2.285 179 A CA -0.371 51.660 52.037 -0.011 0.000 1.302 179 A CB -0.710 18.282 19.000 -0.014 0.000 0.846 179 A HN 0.516 nan 8.150 nan 0.000 0.470 180 Q N -0.271 119.535 119.800 0.010 0.000 2.423 180 Q HA -0.274 4.065 4.340 -0.002 0.000 0.368 180 Q C 0.192 176.225 176.000 0.055 0.000 1.371 180 Q CA 1.258 57.086 55.803 0.042 0.000 1.106 180 Q CB -1.433 27.331 28.738 0.043 0.000 1.263 180 Q HN 0.763 nan 8.270 nan 0.000 0.325 181 Q N -0.343 119.495 119.800 0.062 0.000 2.194 181 Q HA 0.255 4.594 4.340 -0.002 0.000 0.214 181 Q C 1.257 177.326 176.000 0.115 0.000 0.838 181 Q CA 0.478 56.323 55.803 0.070 0.000 0.972 181 Q CB 0.880 29.646 28.738 0.047 0.000 1.131 181 Q HN 0.787 nan 8.270 nan 0.000 0.498 182 G N 1.012 109.919 108.800 0.178 0.000 2.168 182 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 182 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 182 G C -0.026 175.094 174.900 0.367 0.000 0.997 182 G CA 0.487 45.755 45.100 0.280 0.000 0.708 182 G HN 0.202 nan 8.290 nan 0.000 0.520 183 M N -0.071 119.700 119.600 0.285 0.000 2.263 183 M HA 0.583 5.062 4.480 -0.002 0.000 0.295 183 M C -0.630 175.731 176.300 0.101 0.000 1.028 183 M CA -0.791 54.666 55.300 0.261 0.000 0.921 183 M CB 2.151 34.835 32.600 0.140 0.000 1.601 183 M HN -0.034 nan 8.290 nan 0.000 0.440 184 V N 2.907 122.894 119.914 0.122 0.000 2.577 184 V HA 0.330 4.449 4.120 -0.002 0.000 0.303 184 V C -0.249 175.867 176.094 0.037 0.000 1.042 184 V CA -0.835 61.370 62.300 -0.158 0.000 0.872 184 V CB 2.233 33.670 31.823 -0.643 0.000 0.998 184 V HN 0.864 nan 8.190 nan 0.000 0.423 185 N N 4.336 122.994 118.700 -0.070 0.000 2.807 185 N HA 0.331 5.070 4.740 -0.002 0.000 0.259 185 N C -0.519 174.984 175.510 -0.012 0.000 1.149 185 N CA -0.116 52.945 53.050 0.018 0.000 1.042 185 N CB -0.139 38.343 38.487 -0.008 0.000 1.367 185 N HN 0.443 nan 8.380 nan 0.000 0.516 186 F N 0.580 120.553 119.950 0.039 0.000 2.490 186 F HA 0.147 4.674 4.527 -0.001 0.000 0.336 186 F C 1.553 177.391 175.800 0.064 0.000 1.178 186 F CA -0.134 57.910 58.000 0.073 0.000 1.301 186 F CB 0.662 39.755 39.000 0.156 0.000 1.175 186 F HN 0.311 nan 8.300 nan 0.000 0.593 187 S N 1.537 117.410 115.700 0.289 0.000 2.621 187 S HA 0.252 4.721 4.470 -0.002 0.000 0.302 187 S C 0.542 175.327 174.600 0.308 0.000 1.093 187 S CA -0.773 57.556 58.200 0.215 0.000 1.017 187 S CB 0.886 64.168 63.200 0.136 0.000 1.077 187 S HN 0.735 nan 8.310 nan 0.000 0.517 188 Y N 1.661 122.049 120.300 0.146 0.000 2.053 188 Y HA -0.225 4.323 4.550 -0.003 0.000 0.277 188 Y C 2.051 178.090 175.900 0.232 0.000 1.159 188 Y CA 2.314 60.517 58.100 0.173 0.000 1.125 188 Y CB -0.439 38.081 38.460 0.099 0.000 0.969 188 Y HN 0.813 nan 8.280 nan 0.000 0.492 189 D N -0.148 120.255 120.400 0.004 0.000 2.123 189 D HA -0.218 4.421 4.640 -0.002 0.000 0.196 189 D C 1.652 177.932 176.300 -0.033 0.000 0.992 189 D CA 1.904 55.835 54.000 -0.115 0.000 0.833 189 D CB -0.340 40.471 40.800 0.018 0.000 0.954 189 D HN 0.509 nan 8.370 nan 0.000 0.455 190 D N -0.209 120.247 120.400 0.093 0.000 2.097 190 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 190 D C 1.994 178.445 176.300 0.252 0.000 0.984 190 D CA 0.600 54.686 54.000 0.144 0.000 0.826 190 D CB -0.409 40.482 40.800 0.153 0.000 0.973 190 D HN 0.130 nan 8.370 nan 0.000 0.460 191 F N 0.838 120.921 119.950 0.221 0.000 2.095 191 F HA -0.151 4.374 4.527 -0.003 0.000 0.298 191 F C 2.080 177.836 175.800 -0.074 0.000 1.104 191 F CA 1.251 59.312 58.000 0.102 0.000 1.232 191 F CB -0.232 38.758 39.000 -0.015 0.000 0.987 191 F HN -0.033 nan 8.300 nan 0.000 0.475 192 I N 0.913 121.359 120.570 -0.206 0.000 2.179 192 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 192 I C 2.533 178.497 176.117 -0.255 0.000 1.088 192 I CA 1.834 62.926 61.300 -0.347 0.000 1.357 192 I CB -1.539 36.198 38.000 -0.437 0.000 1.051 192 I HN 0.423 nan 8.210 nan 0.000 0.409 193 Q N 0.469 120.173 119.800 -0.160 0.000 2.046 193 Q HA -0.250 4.089 4.340 -0.002 0.000 0.200 193 Q C 2.633 178.579 176.000 -0.091 0.000 0.975 193 Q CA 2.260 58.003 55.803 -0.101 0.000 0.836 193 Q CB -0.586 28.118 28.738 -0.056 0.000 0.896 193 Q HN 0.539 nan 8.270 nan 0.000 0.428 194 C N 0.748 120.010 119.300 -0.063 0.000 2.376 194 C HA -0.168 4.291 4.460 -0.002 0.000 0.275 194 C C 2.860 177.785 174.990 -0.107 0.000 1.200 194 C CA 1.868 60.869 59.018 -0.028 0.000 1.756 194 C CB -1.268 26.534 27.740 0.104 0.000 2.050 194 C HN 0.638 nan 8.230 nan 0.000 0.460 195 V N -0.290 119.471 119.914 -0.256 0.000 2.488 195 V HA -0.037 4.082 4.120 -0.002 0.000 0.246 195 V C 2.261 178.236 176.094 -0.199 0.000 1.046 195 V CA 1.951 64.081 62.300 -0.283 0.000 1.053 195 V CB -0.864 30.643 31.823 -0.527 0.000 0.679 195 V HN 0.483 nan 8.190 nan 0.000 0.458 196 M N 2.213 121.698 119.600 -0.191 0.000 2.296 196 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 196 M C 2.266 178.517 176.300 -0.082 0.000 1.064 196 M CA 2.233 57.458 55.300 -0.126 0.000 1.109 196 M CB -1.516 31.015 32.600 -0.114 0.000 1.396 196 M HN 0.822 nan 8.290 nan 0.000 0.430 197 T N -2.602 111.908 114.554 -0.073 0.000 3.014 197 T HA 0.121 4.470 4.350 -0.002 0.000 0.263 197 T C 1.116 175.795 174.700 -0.035 0.000 1.078 197 T CA -0.020 62.054 62.100 -0.044 0.000 1.135 197 T CB -0.586 68.263 68.868 -0.033 0.000 0.895 197 T HN 0.065 nan 8.240 nan 0.000 0.480 198 V N 0.000 119.888 119.914 -0.043 0.000 2.409 198 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 198 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 198 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556