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 1awi_1_A DATA FIRST_RESID 2 DATA SEQUENCE GWNAYIDNLM ADGTCQDAAI VGYKDSPSVW AAVPGKTFVN ITPAEVGVLV DATA SEQUENCE GKDRSSFYVN GLTLGGQKCS VIRDSLLQDG EFSMDLRTKS TGGAPTFNVT DATA SEQUENCE VTKTDKTLVL LMGKEGVHGG LINKKCYEMA SHLRRSQY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.848 174.900 -0.087 0.000 0.946 2 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 3 W N 2.200 123.529 121.300 0.048 0.000 2.525 3 W HA -0.224 nan 4.660 nan 0.000 0.259 3 W C 0.935 177.551 176.519 0.163 0.000 1.253 3 W CA 1.989 59.378 57.345 0.074 0.000 1.262 3 W CB -0.025 29.440 29.460 0.008 0.000 1.122 3 W HN 0.362 8.619 8.180 0.129 0.000 0.607 4 N N -1.603 117.267 118.700 0.283 0.000 2.205 4 N HA -0.371 nan 4.740 nan 0.000 0.186 4 N C 1.093 176.707 175.510 0.174 0.000 1.015 4 N CA 2.398 55.568 53.050 0.200 0.000 0.862 4 N CB -1.114 37.447 38.487 0.124 0.000 0.986 4 N HN -0.161 8.311 8.380 0.229 0.046 0.429 5 A N -0.425 122.491 122.820 0.160 0.000 1.969 5 A HA -0.218 nan 4.320 nan 0.000 0.218 5 A C 2.161 179.779 177.584 0.055 0.000 1.169 5 A CA 2.560 54.635 52.037 0.062 0.000 0.635 5 A CB -0.714 18.272 19.000 -0.022 0.000 0.810 5 A HN -0.443 7.778 8.150 0.172 0.032 0.445 6 Y N -1.554 118.790 120.300 0.072 0.000 2.200 6 Y HA -0.337 nan 4.550 nan 0.000 0.290 6 Y C 2.166 178.123 175.900 0.096 0.000 1.137 6 Y CA 3.853 62.012 58.100 0.099 0.000 1.163 6 Y CB -0.238 38.341 38.460 0.198 0.000 0.988 6 Y HN -0.627 7.869 8.280 0.567 0.124 0.518 7 I N -0.794 119.940 120.570 0.274 0.000 2.226 7 I HA -0.513 nan 4.170 nan 0.000 0.245 7 I C 2.092 178.275 176.117 0.110 0.000 1.100 7 I CA 2.499 63.906 61.300 0.178 0.000 1.374 7 I CB -1.439 36.658 38.000 0.162 0.000 1.057 7 I HN -0.832 7.572 8.210 0.322 0.000 0.413 8 D N -0.483 119.969 120.400 0.087 0.000 2.117 8 D HA -0.307 nan 4.640 nan 0.000 0.197 8 D C 2.543 178.855 176.300 0.019 0.000 0.987 8 D CA 3.362 57.387 54.000 0.042 0.000 0.829 8 D CB -0.668 40.148 40.800 0.026 0.000 0.961 8 D HN -0.246 8.189 8.370 0.108 0.000 0.460 9 N N 0.028 118.729 118.700 0.002 0.000 2.058 9 N HA -0.235 nan 4.740 nan 0.000 0.191 9 N C 2.947 178.458 175.510 0.002 0.000 1.037 9 N CA 2.883 55.913 53.050 -0.034 0.000 0.848 9 N CB 0.258 38.679 38.487 -0.110 0.000 1.021 9 N HN -0.332 7.876 8.380 0.012 0.179 0.422 10 L N 0.327 121.576 121.223 0.043 0.000 2.079 10 L HA -0.339 nan 4.340 nan 0.000 0.210 10 L C 2.244 179.142 176.870 0.048 0.000 1.081 10 L CA 3.008 57.884 54.840 0.060 0.000 0.752 10 L CB 0.062 42.180 42.059 0.099 0.000 0.896 10 L HN 0.263 8.533 8.230 0.068 0.000 0.433 11 M N -3.026 116.600 119.600 0.044 0.000 2.558 11 M HA -0.092 nan 4.480 nan 0.000 0.255 11 M C 1.978 178.288 176.300 0.017 0.000 1.113 11 M CA 0.589 55.907 55.300 0.030 0.000 1.097 11 M CB -1.490 31.127 32.600 0.029 0.000 1.426 11 M HN -0.146 8.160 8.290 0.050 0.013 0.488 12 A N 0.874 123.701 122.820 0.011 0.000 1.927 12 A HA -0.309 nan 4.320 nan 0.000 0.220 12 A C 0.683 178.269 177.584 0.002 0.000 1.185 12 A CA 3.334 55.372 52.037 0.002 0.000 0.639 12 A CB -1.005 17.989 19.000 -0.009 0.000 0.820 12 A HN -0.305 7.690 8.150 0.013 0.163 0.451 13 D N -2.469 117.935 120.400 0.007 0.000 2.363 13 D HA -0.086 nan 4.640 nan 0.000 0.226 13 D C 1.392 177.699 176.300 0.011 0.000 1.020 13 D CA -0.660 53.345 54.000 0.008 0.000 0.892 13 D CB -0.494 40.314 40.800 0.012 0.000 0.900 13 D HN -0.330 8.046 8.370 0.010 0.000 0.531 14 G N -0.143 108.662 108.800 0.009 0.000 2.186 14 G HA2 -0.423 nan 3.960 nan 0.000 0.266 14 G HA3 -0.423 nan 3.960 nan 0.000 0.266 14 G C 0.557 175.464 174.900 0.012 0.000 0.982 14 G CA 0.728 45.832 45.100 0.007 0.000 0.670 14 G HN 0.190 8.404 8.290 0.009 0.081 0.533 15 T N -4.477 110.089 114.554 0.020 0.000 3.065 15 T HA 0.102 nan 4.350 nan 0.000 0.252 15 T C -0.311 174.406 174.700 0.027 0.000 1.099 15 T CA 0.977 63.094 62.100 0.030 0.000 1.063 15 T CB 0.422 69.315 68.868 0.041 0.000 0.948 15 T HN -0.337 8.144 8.240 0.021 -0.228 0.506 16 C N 2.008 121.318 119.300 0.016 0.000 2.454 16 C HA 0.653 nan 4.460 nan 0.000 0.336 16 C C 0.328 175.294 174.990 -0.040 0.000 1.189 16 C CA -1.312 57.708 59.018 0.004 0.000 1.877 16 C CB 2.422 30.181 27.740 0.033 0.000 2.348 16 C HN -0.196 8.003 8.230 0.016 0.041 0.508 17 Q N -0.298 119.441 119.800 -0.101 0.000 2.246 17 Q HA 0.089 nan 4.340 nan 0.000 0.222 17 Q C -0.572 175.321 176.000 -0.177 0.000 0.851 17 Q CA -0.073 55.633 55.803 -0.162 0.000 0.945 17 Q CB 2.050 30.617 28.738 -0.284 0.000 1.122 17 Q HN 0.912 9.010 8.270 -0.108 0.107 0.508 18 D N -1.415 118.898 120.400 -0.145 0.000 2.654 18 D HA 0.165 nan 4.640 nan 0.000 0.231 18 D C -2.804 173.559 176.300 0.105 0.000 1.239 18 D CA -0.476 53.432 54.000 -0.153 0.000 0.790 18 D CB 4.236 44.704 40.800 -0.554 0.000 1.480 18 D HN -0.701 7.616 8.370 -0.089 0.000 0.442 19 A N 0.590 123.563 122.820 0.255 0.000 2.608 19 A HA 0.948 nan 4.320 nan 0.000 0.292 19 A C -2.919 174.851 177.584 0.309 0.000 1.066 19 A CA -0.299 51.930 52.037 0.321 0.000 0.676 19 A CB 3.712 22.815 19.000 0.172 0.000 1.277 19 A HN 0.197 8.461 8.150 0.190 0.000 0.413 20 A N -1.122 121.792 122.820 0.156 0.000 2.599 20 A HA 0.870 nan 4.320 nan 0.000 0.294 20 A C -2.849 174.692 177.584 -0.072 0.000 1.055 20 A CA 0.173 52.240 52.037 0.050 0.000 0.683 20 A CB 3.325 22.347 19.000 0.036 0.000 1.278 20 A HN 0.453 8.655 8.150 0.087 0.000 0.412 21 I N 1.396 121.907 120.570 -0.097 0.000 2.418 21 I HA 0.589 nan 4.170 nan 0.000 0.287 21 I C -1.782 174.090 176.117 -0.408 0.000 1.008 21 I CA -0.907 60.251 61.300 -0.237 0.000 1.104 21 I CB 2.350 40.221 38.000 -0.214 0.000 1.264 21 I HN 0.214 8.399 8.210 -0.042 0.000 0.438 22 V N 7.252 126.850 119.914 -0.527 0.000 2.540 22 V HA 0.654 nan 4.120 nan 0.000 0.302 22 V C -0.578 174.972 176.094 -0.907 0.000 1.035 22 V CA -2.093 59.824 62.300 -0.638 0.000 0.873 22 V CB 2.910 34.522 31.823 -0.353 0.000 0.992 22 V HN 0.898 8.714 8.190 -0.443 0.109 0.428 23 G N 5.311 113.288 108.800 -1.373 0.000 2.370 23 G HA2 0.396 nan 3.960 nan 0.000 0.272 23 G HA3 0.396 nan 3.960 nan 0.000 0.272 23 G C -0.840 173.823 174.900 -0.396 0.000 1.208 23 G CA -0.384 44.041 45.100 -1.125 0.000 0.856 23 G HN 0.493 7.905 8.290 -1.464 0.000 0.500 24 Y N 0.658 120.762 120.300 -0.326 0.000 2.430 24 Y HA 0.316 nan 4.550 nan 0.000 0.248 24 Y C -0.363 175.479 175.900 -0.097 0.000 1.108 24 Y CA -2.222 55.768 58.100 -0.183 0.000 1.264 24 Y CB 0.841 39.201 38.460 -0.167 0.000 1.172 24 Y HN -0.283 7.683 8.280 -0.523 0.000 0.520 25 K N 2.006 122.087 120.400 -0.531 0.000 2.234 25 K HA -0.034 nan 4.320 nan 0.000 0.282 25 K C 0.376 176.900 176.600 -0.127 0.000 1.039 25 K CA 0.367 56.452 56.287 -0.336 0.000 0.928 25 K CB 0.369 32.629 32.500 -0.399 0.000 1.039 25 K HN -0.583 7.272 8.250 -0.659 0.000 0.470 26 D N 2.164 122.524 120.400 -0.066 0.000 4.471 26 D HA -0.321 nan 4.640 nan 0.000 0.175 26 D C -0.651 175.647 176.300 -0.004 0.000 0.840 26 D CA 2.192 56.177 54.000 -0.023 0.000 1.874 26 D CB -0.533 40.258 40.800 -0.014 0.000 1.080 26 D HN 0.445 8.776 8.370 -0.065 0.000 0.448 27 S N 2.263 117.967 115.700 0.008 0.000 2.664 27 S HA 0.404 nan 4.470 nan 0.000 0.262 27 S C -2.636 171.979 174.600 0.025 0.000 1.229 27 S CA -1.398 56.814 58.200 0.020 0.000 1.151 27 S CB 1.226 64.442 63.200 0.027 0.000 1.054 27 S HN -0.373 7.945 8.310 0.013 0.000 0.483 28 P HA -0.144 nan 4.420 nan 0.000 0.257 28 P C -1.782 175.515 177.300 -0.005 0.000 1.162 28 P CA 0.769 63.859 63.100 -0.017 0.000 0.762 28 P CB 0.283 31.979 31.700 -0.007 0.000 0.753 29 S N 4.074 119.760 115.700 -0.024 0.000 2.541 29 S HA 0.216 nan 4.470 nan 0.000 0.271 29 S C -1.973 172.619 174.600 -0.013 0.000 1.133 29 S CA -1.322 56.906 58.200 0.046 0.000 0.876 29 S CB 2.204 65.511 63.200 0.178 0.000 1.105 29 S HN 0.099 8.342 8.310 -0.112 0.000 0.470 30 V N 5.386 125.320 119.914 0.033 0.000 2.439 30 V HA 0.126 nan 4.120 nan 0.000 0.271 30 V C 0.529 176.727 176.094 0.174 0.000 1.040 30 V CA 0.893 63.201 62.300 0.013 0.000 1.002 30 V CB -1.080 30.760 31.823 0.028 0.000 1.000 30 V HN 0.649 8.869 8.190 0.050 0.000 0.477 31 W N 7.525 128.707 121.300 -0.198 0.000 2.658 31 W HA 0.055 nan 4.660 nan 0.000 0.263 31 W C -0.635 175.797 176.519 -0.146 0.000 1.274 31 W CA -1.200 55.975 57.345 -0.283 0.000 1.343 31 W CB 0.170 29.222 29.460 -0.679 0.000 1.106 31 W HN 0.384 8.534 8.180 -0.051 0.000 0.615 32 A N -6.140 116.765 122.820 0.141 0.000 2.572 32 A HA 0.095 nan 4.320 nan 0.000 0.303 32 A C -3.194 174.459 177.584 0.115 0.000 1.059 32 A CA 0.442 52.568 52.037 0.149 0.000 0.788 32 A CB 1.724 20.864 19.000 0.234 0.000 1.282 32 A HN -0.801 7.402 8.150 0.090 0.000 0.397 33 A N 1.804 124.691 122.820 0.112 0.000 2.594 33 A HA 0.706 nan 4.320 nan 0.000 0.291 33 A C -1.635 176.007 177.584 0.096 0.000 1.105 33 A CA -1.066 51.042 52.037 0.117 0.000 0.694 33 A CB 2.277 21.349 19.000 0.121 0.000 1.291 33 A HN -0.193 8.021 8.150 0.107 0.000 0.410 34 V N 0.714 120.680 119.914 0.088 0.000 2.521 34 V HA 0.077 nan 4.120 nan 0.000 0.286 34 V C -1.598 174.509 176.094 0.022 0.000 1.034 34 V CA -1.465 60.861 62.300 0.044 0.000 1.045 34 V CB 0.120 31.951 31.823 0.013 0.000 0.974 34 V HN 0.105 8.366 8.190 0.118 0.000 0.480 35 P HA 0.004 nan 4.420 nan 0.000 0.268 35 P C 0.057 177.351 177.300 -0.010 0.000 1.204 35 P CA 1.045 64.151 63.100 0.010 0.000 0.768 35 P CB 0.243 31.951 31.700 0.014 0.000 0.842 36 G N 2.341 111.135 108.800 -0.011 0.000 2.155 36 G HA2 -0.276 nan 3.960 nan 0.000 0.257 36 G HA3 -0.276 nan 3.960 nan 0.000 0.257 36 G C -0.655 174.218 174.900 -0.046 0.000 0.983 36 G CA 0.221 45.307 45.100 -0.023 0.000 0.676 36 G HN 0.473 8.762 8.290 -0.001 0.000 0.528 37 K N -0.989 119.376 120.400 -0.059 0.000 2.264 37 K HA 0.512 nan 4.320 nan 0.000 0.272 37 K C 0.326 176.856 176.600 -0.115 0.000 1.003 37 K CA -1.282 54.937 56.287 -0.113 0.000 1.266 37 K CB 1.131 33.536 32.500 -0.158 0.000 1.820 37 K HN -0.626 7.552 8.250 -0.039 0.049 0.818 38 T N 2.056 116.485 114.554 -0.208 0.000 2.925 38 T HA 0.265 nan 4.350 nan 0.000 0.245 38 T C 2.189 176.873 174.700 -0.027 0.000 1.025 38 T CA 2.850 64.847 62.100 -0.171 0.000 1.149 38 T CB 0.461 69.150 68.868 -0.298 0.000 0.866 38 T HN -0.162 8.085 8.240 -0.323 -0.201 0.437 39 F N 1.158 121.089 119.950 -0.031 0.000 2.250 39 F HA -0.165 nan 4.527 nan 0.000 0.301 39 F C 1.959 177.744 175.800 -0.024 0.000 1.077 39 F CA 0.911 58.892 58.000 -0.031 0.000 1.348 39 F CB -1.302 37.678 39.000 -0.034 0.000 1.040 39 F HN 0.182 8.609 8.300 -0.422 -0.379 0.509 40 V N -0.776 119.227 119.914 0.147 0.000 2.867 40 V HA -0.337 nan 4.120 nan 0.000 0.260 40 V C 0.025 176.159 176.094 0.066 0.000 1.099 40 V CA 2.093 64.447 62.300 0.089 0.000 1.122 40 V CB -0.813 31.043 31.823 0.054 0.000 0.708 40 V HN 0.200 8.421 8.190 0.100 0.029 0.490 41 N N -3.374 115.366 118.700 0.067 0.000 2.279 41 N HA 0.077 nan 4.740 nan 0.000 0.226 41 N C -0.033 175.508 175.510 0.051 0.000 1.126 41 N CA -0.357 52.722 53.050 0.048 0.000 0.846 41 N CB 0.384 38.891 38.487 0.033 0.000 1.050 41 N HN -0.386 7.881 8.380 0.081 0.162 0.502 42 I N 1.565 122.172 120.570 0.061 0.000 2.648 42 I HA -0.232 nan 4.170 nan 0.000 0.284 42 I C -0.404 175.721 176.117 0.013 0.000 1.153 42 I CA 1.136 62.456 61.300 0.035 0.000 1.426 42 I CB 0.284 38.285 38.000 0.002 0.000 1.381 42 I HN -0.559 7.625 8.210 0.076 0.071 0.571 43 T N 3.678 118.237 114.554 0.008 0.000 2.945 43 T HA 0.587 nan 4.350 nan 0.000 0.286 43 T C -1.199 173.500 174.700 -0.002 0.000 1.025 43 T CA -3.300 58.803 62.100 0.006 0.000 1.039 43 T CB 1.006 69.881 68.868 0.012 0.000 1.068 43 T HN 0.021 8.541 8.240 0.008 -0.276 0.497 44 P HA -0.144 nan 4.420 nan 0.000 0.219 44 P C 0.900 178.203 177.300 0.006 0.000 1.146 44 P CA 2.498 65.600 63.100 0.003 0.000 0.808 44 P CB -0.107 31.599 31.700 0.010 0.000 0.779 45 A N -3.042 119.783 122.820 0.008 0.000 1.897 45 A HA -0.127 nan 4.320 nan 0.000 0.215 45 A C 2.287 179.876 177.584 0.009 0.000 1.181 45 A CA 2.770 54.815 52.037 0.012 0.000 0.620 45 A CB -0.609 18.400 19.000 0.014 0.000 0.821 45 A HN 0.199 8.329 8.150 0.009 0.025 0.443 46 E N -1.146 119.055 120.200 0.001 0.000 2.106 46 E HA -0.341 nan 4.350 nan 0.000 0.192 46 E C 2.503 179.086 176.600 -0.029 0.000 0.984 46 E CA 2.904 59.298 56.400 -0.010 0.000 0.806 46 E CB -0.055 29.638 29.700 -0.012 0.000 0.750 46 E HN -0.650 7.628 8.360 0.002 0.083 0.458 47 V N -0.661 119.233 119.914 -0.033 0.000 2.343 47 V HA -0.344 nan 4.120 nan 0.000 0.247 47 V C 2.014 178.092 176.094 -0.026 0.000 1.051 47 V CA 4.571 66.841 62.300 -0.050 0.000 1.036 47 V CB -0.904 30.897 31.823 -0.037 0.000 0.654 47 V HN -0.119 8.056 8.190 -0.024 0.000 0.451 48 G N -0.804 107.998 108.800 0.003 0.000 2.440 48 G HA2 -0.323 nan 3.960 nan 0.000 0.218 48 G HA3 -0.323 nan 3.960 nan 0.000 0.218 48 G C 0.597 175.515 174.900 0.031 0.000 1.154 48 G CA 2.382 47.495 45.100 0.021 0.000 0.767 48 G HN -0.325 7.892 8.290 0.003 0.075 0.552 49 V N 1.013 120.947 119.914 0.034 0.000 2.358 49 V HA -0.228 nan 4.120 nan 0.000 0.246 49 V C 2.483 178.629 176.094 0.087 0.000 1.047 49 V CA 2.655 65.003 62.300 0.080 0.000 1.035 49 V CB -0.363 31.507 31.823 0.079 0.000 0.658 49 V HN -0.643 7.467 8.190 0.020 0.091 0.452 50 L N -0.974 120.241 121.223 -0.012 0.000 2.012 50 L HA -0.332 nan 4.340 nan 0.000 0.210 50 L C 1.812 178.658 176.870 -0.040 0.000 1.073 50 L CA 3.237 58.032 54.840 -0.074 0.000 0.748 50 L CB -0.078 41.890 42.059 -0.151 0.000 0.891 50 L HN -0.462 7.669 8.230 -0.032 0.079 0.431 51 V N -8.938 110.939 119.914 -0.061 0.000 3.415 51 V HA 0.202 nan 4.120 nan 0.000 0.325 51 V C 0.541 176.650 176.094 0.025 0.000 1.313 51 V CA -1.855 60.407 62.300 -0.063 0.000 1.228 51 V CB -2.356 29.383 31.823 -0.139 0.000 1.131 51 V HN -0.425 7.729 8.190 -0.061 0.000 0.433 52 G N 1.518 110.360 108.800 0.070 0.000 2.651 52 G HA2 0.008 nan 3.960 nan 0.000 0.260 52 G HA3 0.008 nan 3.960 nan 0.000 0.260 52 G C -0.903 174.034 174.900 0.061 0.000 1.216 52 G CA -0.537 44.607 45.100 0.073 0.000 0.913 52 G HN -0.527 7.615 8.290 0.094 0.205 0.535 53 K N 0.007 120.424 120.400 0.030 0.000 2.243 53 K HA -0.070 nan 4.320 nan 0.000 0.201 53 K C -0.492 176.086 176.600 -0.036 0.000 1.051 53 K CA 1.439 57.730 56.287 0.006 0.000 0.970 53 K CB 0.186 32.688 32.500 0.002 0.000 0.755 53 K HN 0.221 8.488 8.250 0.027 0.000 0.465 54 D N -0.253 120.105 120.400 -0.070 0.000 2.416 54 D HA 0.030 nan 4.640 nan 0.000 0.240 54 D C 0.115 176.166 176.300 -0.415 0.000 1.250 54 D CA 0.507 54.397 54.000 -0.184 0.000 0.967 54 D CB -1.052 39.648 40.800 -0.168 0.000 1.059 54 D HN -0.122 8.228 8.370 -0.033 0.000 0.512 55 R N 2.416 122.721 120.500 -0.324 0.000 2.334 55 R HA 0.139 nan 4.340 nan 0.000 0.220 55 R C -0.124 175.959 176.300 -0.363 0.000 0.917 55 R CA -0.347 55.542 56.100 -0.351 0.000 1.073 55 R CB -0.221 30.074 30.300 -0.007 0.000 1.056 55 R HN -0.412 7.746 8.270 -0.187 0.000 0.506 56 S N -2.480 112.990 115.700 -0.384 0.000 2.651 56 S HA 0.231 nan 4.470 nan 0.000 0.259 56 S C 1.494 176.040 174.600 -0.091 0.000 1.073 56 S CA 1.037 59.173 58.200 -0.106 0.000 1.090 56 S CB 1.021 64.140 63.200 -0.136 0.000 1.042 56 S HN -0.236 7.769 8.310 -0.409 0.060 0.581 57 S N 3.882 119.417 115.700 -0.275 0.000 2.368 57 S HA -0.175 nan 4.470 nan 0.000 0.225 57 S C 0.854 175.446 174.600 -0.013 0.000 1.030 57 S CA 3.101 61.222 58.200 -0.132 0.000 0.999 57 S CB -0.096 63.020 63.200 -0.141 0.000 0.844 57 S HN -0.027 8.039 8.310 -0.407 0.000 0.459 58 F N -3.405 116.585 119.950 0.068 0.000 2.795 58 F HA 0.032 nan 4.527 nan 0.000 0.303 58 F C -0.179 175.586 175.800 -0.059 0.000 1.186 58 F CA -2.442 55.554 58.000 -0.005 0.000 1.415 58 F CB -2.137 36.831 39.000 -0.053 0.000 1.106 58 F HN -0.168 7.650 8.300 -0.802 0.000 0.558 59 Y N -0.314 120.125 120.300 0.233 0.000 2.397 59 Y HA -0.273 nan 4.550 nan 0.000 0.292 59 Y C 1.390 177.344 175.900 0.090 0.000 1.115 59 Y CA 3.733 61.932 58.100 0.166 0.000 1.208 59 Y CB 0.580 39.096 38.460 0.094 0.000 1.046 59 Y HN -0.593 7.676 8.280 0.327 0.207 0.552 60 V N -2.084 117.950 119.914 0.201 0.000 2.492 60 V HA -0.096 nan 4.120 nan 0.000 0.241 60 V C -0.165 175.981 176.094 0.086 0.000 1.041 60 V CA 1.707 64.079 62.300 0.119 0.000 1.057 60 V CB 0.345 32.218 31.823 0.083 0.000 0.711 60 V HN -0.637 7.673 8.190 0.199 0.000 0.468 61 N N 0.406 119.160 118.700 0.091 0.000 2.469 61 N HA 0.187 nan 4.740 nan 0.000 0.253 61 N C -0.225 175.340 175.510 0.093 0.000 0.970 61 N CA -1.161 51.932 53.050 0.072 0.000 0.940 61 N CB 0.368 38.893 38.487 0.064 0.000 1.128 61 N HN -0.740 7.705 8.380 0.108 0.000 0.503 62 G N 1.223 110.053 108.800 0.051 0.000 2.466 62 G HA2 0.093 nan 3.960 nan 0.000 0.204 62 G HA3 0.093 nan 3.960 nan 0.000 0.204 62 G C -1.291 173.626 174.900 0.030 0.000 1.600 62 G CA 0.638 45.748 45.100 0.017 0.000 1.038 62 G HN 0.301 8.611 8.290 0.034 0.000 0.515 63 L N -8.196 113.010 121.223 -0.028 0.000 2.654 63 L HA 0.465 nan 4.340 nan 0.000 0.257 63 L C -1.938 174.920 176.870 -0.021 0.000 1.093 63 L CA -1.319 53.508 54.840 -0.022 0.000 0.903 63 L CB 1.645 43.653 42.059 -0.085 0.000 1.520 63 L HN 0.062 8.262 8.230 -0.050 0.000 0.402 64 T N -4.530 110.018 114.554 -0.009 0.000 2.863 64 T HA 0.751 nan 4.350 nan 0.000 0.285 64 T C -0.942 173.764 174.700 0.011 0.000 1.009 64 T CA -1.420 60.684 62.100 0.007 0.000 0.989 64 T CB 1.353 70.231 68.868 0.017 0.000 1.004 64 T HN -0.156 8.080 8.240 -0.007 0.000 0.455 65 L N 2.976 124.227 121.223 0.046 0.000 2.372 65 L HA 0.226 nan 4.340 nan 0.000 0.274 65 L C 0.498 177.444 176.870 0.126 0.000 0.988 65 L CA -0.864 54.028 54.840 0.086 0.000 0.833 65 L CB 2.047 44.199 42.059 0.154 0.000 1.236 65 L HN 0.797 8.960 8.230 0.056 0.100 0.410 66 G N 4.064 112.924 108.800 0.099 0.000 2.225 66 G HA2 -0.431 nan 3.960 nan 0.000 0.267 66 G HA3 -0.431 nan 3.960 nan 0.000 0.267 66 G C 0.499 175.427 174.900 0.046 0.000 1.024 66 G CA 0.722 45.871 45.100 0.082 0.000 0.784 66 G HN 0.745 9.398 8.290 0.075 -0.318 0.507 67 G N -1.867 106.956 108.800 0.038 0.000 2.317 67 G HA2 -0.474 nan 3.960 nan 0.000 0.227 67 G HA3 -0.474 nan 3.960 nan 0.000 0.227 67 G C -0.122 174.793 174.900 0.026 0.000 1.042 67 G CA -0.175 44.941 45.100 0.026 0.000 0.623 67 G HN 0.092 8.665 8.290 0.041 -0.258 0.509 68 Q N 2.415 122.234 119.800 0.032 0.000 2.274 68 Q HA -0.112 nan 4.340 nan 0.000 0.280 68 Q C -0.781 175.240 176.000 0.034 0.000 1.047 68 Q CA 0.144 55.967 55.803 0.033 0.000 0.907 68 Q CB 0.849 29.609 28.738 0.036 0.000 1.171 68 Q HN -0.598 7.589 8.270 0.039 0.106 0.381 69 K N 5.686 126.101 120.400 0.026 0.000 2.249 69 K HA 0.481 nan 4.320 nan 0.000 0.280 69 K C -0.649 175.960 176.600 0.014 0.000 1.033 69 K CA -0.009 56.287 56.287 0.016 0.000 0.946 69 K CB 0.702 33.209 32.500 0.012 0.000 1.005 69 K HN 0.141 8.406 8.250 0.026 0.000 0.469 70 C N 3.103 122.401 119.300 -0.004 0.000 2.802 70 C HA 0.681 nan 4.460 nan 0.000 0.307 70 C C -1.204 173.757 174.990 -0.050 0.000 1.222 70 C CA -1.520 57.488 59.018 -0.017 0.000 1.580 70 C CB 3.957 31.686 27.740 -0.018 0.000 2.119 70 C HN 1.128 9.252 8.230 -0.012 0.098 0.479 71 S N 1.066 116.731 115.700 -0.058 0.000 2.433 71 S HA 0.508 nan 4.470 nan 0.000 0.310 71 S C -1.245 173.274 174.600 -0.135 0.000 1.097 71 S CA -0.396 57.758 58.200 -0.078 0.000 1.103 71 S CB 1.059 64.231 63.200 -0.047 0.000 0.992 71 S HN 0.649 8.934 8.310 -0.042 0.000 0.469 72 V N 7.375 127.152 119.914 -0.228 0.000 2.439 72 V HA 0.025 nan 4.120 nan 0.000 0.271 72 V C 0.253 176.177 176.094 -0.284 0.000 1.040 72 V CA 1.185 63.276 62.300 -0.348 0.000 1.002 72 V CB -0.957 30.502 31.823 -0.606 0.000 1.000 72 V HN 0.669 8.729 8.190 -0.216 0.000 0.477 73 I N 3.694 124.171 120.570 -0.155 0.000 3.941 73 I HA 0.312 nan 4.170 nan 0.000 0.321 73 I C -0.131 176.004 176.117 0.031 0.000 1.284 73 I CA 0.428 61.701 61.300 -0.045 0.000 1.226 73 I CB 1.526 39.514 38.000 -0.021 0.000 1.045 73 I HN 0.820 8.840 8.210 -0.141 0.105 0.420 74 R N 0.322 120.820 120.500 -0.002 0.000 2.678 74 R HA 0.284 nan 4.340 nan 0.000 0.267 74 R C -2.851 173.487 176.300 0.063 0.000 1.173 74 R CA -0.436 55.722 56.100 0.097 0.000 1.061 74 R CB 3.317 33.652 30.300 0.059 0.000 1.262 74 R HN -0.691 7.523 8.270 -0.094 0.000 0.427 75 D N 5.795 126.308 120.400 0.187 0.000 2.381 75 D HA 0.464 nan 4.640 nan 0.000 0.235 75 D C -0.484 175.893 176.300 0.127 0.000 1.068 75 D CA -0.823 53.271 54.000 0.157 0.000 0.832 75 D CB 1.477 42.489 40.800 0.353 0.000 1.101 75 D HN -0.009 8.567 8.370 0.344 0.000 0.515 76 S N 6.337 122.073 115.700 0.059 0.000 3.082 76 S HA 0.270 nan 4.470 nan 0.000 0.253 76 S C 0.486 175.084 174.600 -0.003 0.000 0.961 76 S CA -0.223 57.985 58.200 0.013 0.000 1.129 76 S CB 1.177 64.367 63.200 -0.015 0.000 1.083 76 S HN 0.352 8.685 8.310 0.039 0.000 0.605 77 L N 4.035 125.282 121.223 0.040 0.000 2.042 77 L HA -0.307 nan 4.340 nan 0.000 0.210 77 L C -0.633 176.315 176.870 0.130 0.000 1.076 77 L CA 3.460 58.344 54.840 0.074 0.000 0.749 77 L CB 0.314 42.391 42.059 0.030 0.000 0.893 77 L HN -0.657 7.846 8.230 0.054 -0.241 0.432 78 L N -6.667 114.595 121.223 0.065 0.000 2.653 78 L HA 0.046 nan 4.340 nan 0.000 0.231 78 L C -0.497 176.306 176.870 -0.111 0.000 1.153 78 L CA -1.111 53.776 54.840 0.077 0.000 0.933 78 L CB -1.062 41.043 42.059 0.077 0.000 1.175 78 L HN -0.509 7.751 8.230 0.051 0.000 0.473 79 Q N -0.121 119.495 119.800 -0.305 0.000 2.261 79 Q HA -0.028 nan 4.340 nan 0.000 0.252 79 Q C -0.736 174.754 176.000 -0.850 0.000 0.915 79 Q CA -0.766 54.796 55.803 -0.402 0.000 0.915 79 Q CB 1.436 30.031 28.738 -0.238 0.000 1.204 79 Q HN -0.682 7.252 8.270 -0.252 0.185 0.421 80 D N 4.341 124.439 120.400 -0.504 0.000 2.472 80 D HA -0.139 nan 4.640 nan 0.000 0.248 80 D C 0.967 177.061 176.300 -0.342 0.000 1.174 80 D CA 1.360 55.124 54.000 -0.392 0.000 0.883 80 D CB 0.214 40.953 40.800 -0.101 0.000 1.149 80 D HN 0.206 8.406 8.370 -0.284 0.000 0.488 81 G N 6.118 114.770 108.800 -0.246 0.000 5.219 81 G HA2 -0.435 nan 3.960 nan 0.000 0.267 81 G HA3 -0.435 nan 3.960 nan 0.000 0.267 81 G C -0.178 174.757 174.900 0.058 0.000 1.495 81 G CA 0.425 45.540 45.100 0.025 0.000 0.988 81 G HN 0.318 8.512 8.290 -0.160 0.000 0.707 82 E N 6.213 126.355 120.200 -0.097 0.000 2.222 82 E HA 0.069 nan 4.350 nan 0.000 0.312 82 E C -0.040 176.538 176.600 -0.037 0.000 1.263 82 E CA -2.417 53.960 56.400 -0.039 0.000 1.356 82 E CB -1.164 28.484 29.700 -0.087 0.000 1.180 82 E HN -0.217 8.047 8.360 -0.160 0.000 0.494 83 F N 4.682 124.712 119.950 0.133 0.000 2.730 83 F HA -0.074 nan 4.527 nan 0.000 0.333 83 F C -1.409 174.438 175.800 0.079 0.000 1.215 83 F CA -0.125 57.929 58.000 0.090 0.000 1.388 83 F CB -2.036 37.014 39.000 0.084 0.000 1.418 83 F HN -0.124 8.399 8.300 0.462 0.054 0.576 84 S N -2.180 113.623 115.700 0.172 0.000 2.667 84 S HA 0.883 nan 4.470 nan 0.000 0.292 84 S C -2.076 172.550 174.600 0.042 0.000 1.126 84 S CA -2.149 56.121 58.200 0.117 0.000 0.881 84 S CB 3.363 66.645 63.200 0.136 0.000 1.132 84 S HN 0.023 8.308 8.310 0.095 0.081 0.492 85 M N -0.013 119.592 119.600 0.008 0.000 2.378 85 M HA 0.455 nan 4.480 nan 0.000 0.289 85 M C -2.795 173.479 176.300 -0.043 0.000 1.136 85 M CA -0.168 55.109 55.300 -0.038 0.000 0.917 85 M CB 3.913 36.456 32.600 -0.096 0.000 1.669 85 M HN 0.355 8.652 8.290 0.012 0.000 0.461 86 D N 5.515 125.886 120.400 -0.048 0.000 2.362 86 D HA 0.895 nan 4.640 nan 0.000 0.247 86 D C -1.582 174.676 176.300 -0.070 0.000 1.050 86 D CA -0.597 53.381 54.000 -0.037 0.000 0.839 86 D CB 2.970 43.763 40.800 -0.011 0.000 1.283 86 D HN 0.493 8.833 8.370 -0.050 0.000 0.477 87 L N 0.810 122.002 121.223 -0.051 0.000 2.409 87 L HA 0.774 nan 4.340 nan 0.000 0.255 87 L C -1.595 175.264 176.870 -0.017 0.000 1.027 87 L CA -0.613 54.189 54.840 -0.063 0.000 0.834 87 L CB 4.194 46.201 42.059 -0.087 0.000 1.426 87 L HN 0.720 8.938 8.230 -0.021 0.000 0.411 88 R N -1.595 118.892 120.500 -0.022 0.000 2.807 88 R HA 0.688 nan 4.340 nan 0.000 0.276 88 R C -1.110 175.196 176.300 0.011 0.000 0.979 88 R CA -1.742 54.356 56.100 -0.003 0.000 0.928 88 R CB 4.315 34.597 30.300 -0.030 0.000 1.191 88 R HN 0.546 8.789 8.270 -0.045 0.000 0.471 89 T N 5.757 120.334 114.554 0.037 0.000 2.727 89 T HA 0.170 nan 4.350 nan 0.000 0.295 89 T C -0.276 174.422 174.700 -0.004 0.000 0.915 89 T CA 0.661 62.794 62.100 0.055 0.000 1.066 89 T CB -0.232 68.741 68.868 0.176 0.000 0.891 89 T HN 0.323 8.587 8.240 0.040 0.000 0.516 90 K N 8.812 129.211 120.400 -0.001 0.000 2.320 90 K HA -0.278 nan 4.320 nan 0.000 0.273 90 K C 0.116 176.704 176.600 -0.021 0.000 1.146 90 K CA 1.201 57.480 56.287 -0.014 0.000 1.144 90 K CB -0.129 32.368 32.500 -0.006 0.000 0.878 90 K HN -0.107 8.149 8.250 0.010 0.000 0.458 91 S N 6.818 122.492 115.700 -0.044 0.000 3.983 91 S HA 0.111 nan 4.470 nan 0.000 0.194 91 S C 0.129 174.709 174.600 -0.033 0.000 1.464 91 S CA 0.214 58.383 58.200 -0.051 0.000 1.021 91 S CB -1.481 61.666 63.200 -0.089 0.000 1.424 91 S HN 0.453 8.730 8.310 -0.054 0.000 0.473 92 T N 1.769 116.312 114.554 -0.019 0.000 2.821 92 T HA -0.087 nan 4.350 nan 0.000 0.267 92 T C 0.408 175.101 174.700 -0.012 0.000 1.046 92 T CA 1.599 63.692 62.100 -0.012 0.000 1.139 92 T CB 0.261 69.126 68.868 -0.004 0.000 0.871 92 T HN -0.036 8.118 8.240 -0.014 0.078 0.454 93 G N -1.238 107.555 108.800 -0.011 0.000 2.733 93 G HA2 0.282 nan 3.960 nan 0.000 0.288 93 G HA3 0.282 nan 3.960 nan 0.000 0.288 93 G C -1.338 173.554 174.900 -0.013 0.000 1.373 93 G CA -0.749 44.345 45.100 -0.010 0.000 0.895 93 G HN -0.670 7.597 8.290 -0.011 0.016 0.479 94 G N -0.591 108.202 108.800 -0.010 0.000 2.523 94 G HA2 -0.291 nan 3.960 nan 0.000 0.271 94 G HA3 -0.291 nan 3.960 nan 0.000 0.271 94 G C -1.564 173.320 174.900 -0.026 0.000 1.146 94 G CA 0.321 45.414 45.100 -0.011 0.000 0.961 94 G HN 0.021 8.306 8.290 -0.008 0.000 0.549 95 A N 0.491 123.285 122.820 -0.043 0.000 1.428 95 A HA 0.135 nan 4.320 nan 0.000 0.209 95 A C -2.567 174.936 177.584 -0.135 0.000 1.887 95 A CA 0.196 52.191 52.037 -0.069 0.000 1.545 95 A CB 0.245 19.216 19.000 -0.049 0.000 1.456 95 A HN 0.559 8.685 8.150 -0.040 0.000 0.330 96 P HA 0.003 nan 4.420 nan 0.000 0.271 96 P C -1.718 175.158 177.300 -0.706 0.000 1.220 96 P CA 0.079 62.937 63.100 -0.403 0.000 0.768 96 P CB 0.486 32.019 31.700 -0.279 0.000 0.848 97 T N 2.998 117.074 114.554 -0.797 0.000 2.829 97 T HA 0.321 nan 4.350 nan 0.000 0.280 97 T C -1.752 172.443 174.700 -0.841 0.000 0.999 97 T CA -0.597 61.109 62.100 -0.657 0.000 0.983 97 T CB 1.522 70.216 68.868 -0.290 0.000 0.968 97 T HN 0.114 7.970 8.240 -0.640 0.000 0.446 98 F N 1.784 121.720 119.950 -0.023 0.000 2.593 98 F HA 0.364 nan 4.527 nan 0.000 0.320 98 F C -1.592 174.202 175.800 -0.011 0.000 1.060 98 F CA -2.416 55.573 58.000 -0.018 0.000 0.940 98 F CB 3.546 42.532 39.000 -0.023 0.000 1.268 98 F HN -0.001 8.227 8.300 -0.119 0.000 0.475 99 N N 0.410 119.220 118.700 0.185 0.000 2.455 99 N HA 0.456 nan 4.740 nan 0.000 0.280 99 N C -1.617 173.971 175.510 0.129 0.000 1.055 99 N CA 0.629 53.743 53.050 0.106 0.000 0.961 99 N CB 1.253 39.776 38.487 0.060 0.000 1.121 99 N HN 0.324 8.832 8.380 0.213 0.000 0.476 100 V N 3.787 123.766 119.914 0.108 0.000 2.864 100 V HA 0.752 nan 4.120 nan 0.000 0.314 100 V C -1.236 174.898 176.094 0.067 0.000 1.073 100 V CA -1.291 61.088 62.300 0.132 0.000 0.956 100 V CB 3.780 35.712 31.823 0.182 0.000 1.023 100 V HN 0.598 8.730 8.190 0.074 0.102 0.435 101 T N 6.213 120.801 114.554 0.058 0.000 2.921 101 T HA 0.600 nan 4.350 nan 0.000 0.297 101 T C -2.045 172.637 174.700 -0.029 0.000 1.013 101 T CA -0.237 61.874 62.100 0.020 0.000 0.990 101 T CB 2.620 71.520 68.868 0.054 0.000 1.023 101 T HN 0.193 8.485 8.240 0.087 0.000 0.447 102 V N 7.032 126.908 119.914 -0.063 0.000 2.409 102 V HA 0.693 nan 4.120 nan 0.000 0.291 102 V C -1.293 174.770 176.094 -0.052 0.000 1.020 102 V CA -1.230 61.002 62.300 -0.114 0.000 0.848 102 V CB 1.498 33.218 31.823 -0.173 0.000 0.990 102 V HN 0.456 8.615 8.190 -0.052 0.000 0.430 103 T N 9.689 124.220 114.554 -0.039 0.000 2.918 103 T HA 0.713 nan 4.350 nan 0.000 0.286 103 T C -2.092 172.585 174.700 -0.038 0.000 1.026 103 T CA -1.109 61.006 62.100 0.024 0.000 1.031 103 T CB 2.411 71.323 68.868 0.074 0.000 1.046 103 T HN 0.646 8.843 8.240 -0.071 0.000 0.479 104 K N 2.447 122.841 120.400 -0.010 0.000 2.324 104 K HA 0.817 nan 4.320 nan 0.000 0.253 104 K C -1.031 175.483 176.600 -0.143 0.000 0.932 104 K CA -2.012 54.212 56.287 -0.106 0.000 0.799 104 K CB 3.230 35.650 32.500 -0.134 0.000 1.154 104 K HN 0.054 8.359 8.250 0.091 0.000 0.425 105 T N 2.642 117.147 114.554 -0.082 0.000 2.708 105 T HA 0.387 nan 4.350 nan 0.000 0.256 105 T C -0.657 174.036 174.700 -0.012 0.000 0.946 105 T CA -1.663 60.382 62.100 -0.091 0.000 1.039 105 T CB 1.693 70.558 68.868 -0.004 0.000 1.557 105 T HN 0.739 8.978 8.240 -0.001 0.000 0.576 106 D N -0.965 119.428 120.400 -0.012 0.000 2.149 106 D HA -0.023 nan 4.640 nan 0.000 0.201 106 D C 0.736 177.003 176.300 -0.056 0.000 0.972 106 D CA 4.090 58.081 54.000 -0.015 0.000 0.835 106 D CB 0.482 41.249 40.800 -0.056 0.000 0.966 106 D HN 0.250 8.506 8.370 -0.009 0.109 0.476 107 K N -5.648 114.718 120.400 -0.056 0.000 2.450 107 K HA 0.323 nan 4.320 nan 0.000 0.206 107 K C -0.583 175.824 176.600 -0.322 0.000 1.148 107 K CA -0.260 55.872 56.287 -0.259 0.000 1.014 107 K CB 2.608 35.093 32.500 -0.026 0.000 0.966 107 K HN -0.113 8.070 8.250 0.045 0.094 0.566 108 T N -2.768 111.757 114.554 -0.048 0.000 2.888 108 T HA 0.745 nan 4.350 nan 0.000 0.288 108 T C -2.422 172.273 174.700 -0.007 0.000 1.063 108 T CA -2.260 59.724 62.100 -0.193 0.000 1.010 108 T CB 3.230 71.849 68.868 -0.416 0.000 1.214 108 T HN -0.184 8.098 8.240 0.070 0.000 0.533 109 L N 0.380 121.493 121.223 -0.183 0.000 2.372 109 L HA 0.693 nan 4.340 nan 0.000 0.274 109 L C -1.457 175.278 176.870 -0.225 0.000 0.988 109 L CA -1.163 53.551 54.840 -0.210 0.000 0.833 109 L CB 3.133 45.039 42.059 -0.256 0.000 1.236 109 L HN 0.310 8.247 8.230 -0.329 0.096 0.410 110 V N 6.675 126.494 119.914 -0.159 0.000 2.383 110 V HA 0.548 nan 4.120 nan 0.000 0.275 110 V C -1.280 174.722 176.094 -0.153 0.000 1.036 110 V CA -0.910 61.317 62.300 -0.122 0.000 0.889 110 V CB 0.088 31.891 31.823 -0.033 0.000 0.985 110 V HN 0.789 8.903 8.190 -0.128 0.000 0.459 111 L N 7.632 128.720 121.223 -0.225 0.000 2.329 111 L HA 0.887 nan 4.340 nan 0.000 0.279 111 L C -1.669 175.133 176.870 -0.113 0.000 1.014 111 L CA -0.814 53.809 54.840 -0.361 0.000 0.814 111 L CB 2.243 43.741 42.059 -0.935 0.000 1.257 111 L HN 0.925 8.923 8.230 -0.206 0.108 0.424 112 L N 1.775 123.026 121.223 0.047 0.000 2.408 112 L HA 0.758 nan 4.340 nan 0.000 0.268 112 L C -2.436 174.617 176.870 0.305 0.000 0.986 112 L CA -0.928 54.044 54.840 0.220 0.000 0.820 112 L CB 4.145 46.280 42.059 0.127 0.000 1.303 112 L HN 0.440 8.659 8.230 -0.017 0.000 0.411 113 M N 3.539 123.304 119.600 0.276 0.000 2.197 113 M HA 0.561 nan 4.480 nan 0.000 0.301 113 M C -1.650 174.668 176.300 0.031 0.000 0.987 113 M CA -1.568 53.809 55.300 0.129 0.000 0.921 113 M CB 4.290 36.842 32.600 -0.079 0.000 1.569 113 M HN 0.623 9.059 8.290 0.243 0.000 0.431 114 G N 4.768 113.609 108.800 0.067 0.000 2.504 114 G HA2 0.389 nan 3.960 nan 0.000 0.288 114 G HA3 0.389 nan 3.960 nan 0.000 0.288 114 G C -0.615 174.311 174.900 0.043 0.000 1.182 114 G CA -0.764 44.373 45.100 0.061 0.000 0.894 114 G HN 0.310 8.666 8.290 0.110 0.000 0.521 115 K N -0.639 119.788 120.400 0.045 0.000 2.118 115 K HA -0.068 nan 4.320 nan 0.000 0.240 115 K C 0.074 176.829 176.600 0.259 0.000 1.035 115 K CA -0.185 56.140 56.287 0.063 0.000 0.899 115 K CB 1.153 33.674 32.500 0.036 0.000 1.085 115 K HN 0.311 8.590 8.250 0.047 0.000 0.498 116 E N -1.086 119.328 120.200 0.357 0.000 2.415 116 E HA -0.264 nan 4.350 nan 0.000 0.263 116 E C 0.487 177.166 176.600 0.132 0.000 0.995 116 E CA 1.772 58.347 56.400 0.292 0.000 0.915 116 E CB -0.070 29.773 29.700 0.238 0.000 0.951 116 E HN 0.099 8.638 8.360 0.299 0.000 0.449 117 G N 3.526 112.372 108.800 0.076 0.000 2.284 117 G HA2 -0.419 nan 3.960 nan 0.000 0.247 117 G HA3 -0.419 nan 3.960 nan 0.000 0.247 117 G C -0.665 174.276 174.900 0.068 0.000 1.012 117 G CA -0.069 45.062 45.100 0.051 0.000 0.618 117 G HN 0.375 8.697 8.290 0.053 0.000 0.521 118 V N 3.211 123.181 119.914 0.093 0.000 2.485 118 V HA -0.240 nan 4.120 nan 0.000 0.287 118 V C 0.086 176.249 176.094 0.115 0.000 1.022 118 V CA 0.629 62.992 62.300 0.105 0.000 1.067 118 V CB -0.393 31.491 31.823 0.102 0.000 0.967 118 V HN -0.679 7.493 8.190 0.112 0.085 0.479 119 H N 7.361 126.454 119.070 0.038 0.000 3.125 119 H HA -0.157 nan 4.556 nan 0.000 0.310 119 H C 1.624 176.974 175.328 0.037 0.000 0.980 119 H CA 0.608 56.675 56.048 0.032 0.000 1.422 119 H CB 1.476 31.253 29.762 0.025 0.000 1.432 119 H HN 0.121 8.530 8.280 0.216 0.000 0.577 120 G N 7.682 116.435 108.800 -0.078 0.000 2.529 120 G HA2 -0.515 nan 3.960 nan 0.000 0.219 120 G HA3 -0.515 nan 3.960 nan 0.000 0.219 120 G C 0.526 175.525 174.900 0.165 0.000 1.177 120 G CA 2.055 47.170 45.100 0.025 0.000 0.773 120 G HN 0.403 8.552 8.290 -0.310 -0.045 0.573 121 G N 0.477 109.493 108.800 0.361 0.000 2.479 121 G HA2 -0.316 nan 3.960 nan 0.000 0.220 121 G HA3 -0.316 nan 3.960 nan 0.000 0.220 121 G C 0.913 175.911 174.900 0.164 0.000 1.115 121 G CA 1.410 46.664 45.100 0.257 0.000 0.757 121 G HN -0.466 8.106 8.290 0.470 0.000 0.560 122 L N 0.647 121.985 121.223 0.190 0.000 2.179 122 L HA -0.121 nan 4.340 nan 0.000 0.208 122 L C 1.427 178.360 176.870 0.105 0.000 1.096 122 L CA 2.737 57.642 54.840 0.108 0.000 0.779 122 L CB 0.340 42.460 42.059 0.102 0.000 0.922 122 L HN -0.110 8.142 8.230 0.310 0.164 0.443 123 I N -0.960 119.680 120.570 0.118 0.000 2.353 123 I HA -0.424 nan 4.170 nan 0.000 0.248 123 I C 1.914 178.095 176.117 0.106 0.000 1.119 123 I CA 1.518 62.881 61.300 0.105 0.000 1.417 123 I CB -1.669 36.392 38.000 0.102 0.000 1.078 123 I HN -0.264 7.920 8.210 0.137 0.108 0.421 124 N N 0.474 119.237 118.700 0.105 0.000 2.120 124 N HA -0.365 nan 4.740 nan 0.000 0.188 124 N C 1.930 177.525 175.510 0.141 0.000 1.024 124 N CA 3.833 56.947 53.050 0.106 0.000 0.852 124 N CB 0.171 38.702 38.487 0.073 0.000 1.003 124 N HN 0.034 8.403 8.380 0.109 0.077 0.424 125 K N 0.172 120.644 120.400 0.120 0.000 2.009 125 K HA -0.354 nan 4.320 nan 0.000 0.210 125 K C 2.158 178.857 176.600 0.165 0.000 1.049 125 K CA 3.752 60.123 56.287 0.141 0.000 0.929 125 K CB -0.032 32.523 32.500 0.091 0.000 0.714 125 K HN 0.022 8.227 8.250 0.101 0.106 0.440 126 K N -1.359 119.114 120.400 0.122 0.000 2.026 126 K HA -0.314 nan 4.320 nan 0.000 0.208 126 K C 2.458 179.127 176.600 0.115 0.000 1.048 126 K CA 3.084 59.433 56.287 0.104 0.000 0.929 126 K CB -0.140 32.411 32.500 0.085 0.000 0.713 126 K HN -0.622 7.693 8.250 0.108 0.000 0.439 127 C N -0.161 119.215 119.300 0.127 0.000 2.446 127 C HA -0.192 nan 4.460 nan 0.000 0.277 127 C C 1.711 176.783 174.990 0.136 0.000 1.275 127 C CA 3.165 62.253 59.018 0.117 0.000 1.727 127 C CB -1.858 25.943 27.740 0.102 0.000 2.010 127 C HN -0.043 8.264 8.230 0.128 0.000 0.486 128 Y N 0.610 120.950 120.300 0.066 0.000 2.242 128 Y HA -0.423 nan 4.550 nan 0.000 0.291 128 Y C 1.724 177.676 175.900 0.088 0.000 1.137 128 Y CA 3.702 61.847 58.100 0.076 0.000 1.181 128 Y CB 0.180 38.683 38.460 0.072 0.000 0.989 128 Y HN 0.389 8.736 8.280 0.288 0.106 0.527 129 E N -1.160 119.075 120.200 0.058 0.000 2.152 129 E HA -0.416 nan 4.350 nan 0.000 0.192 129 E C 2.143 178.741 176.600 -0.003 0.000 0.983 129 E CA 2.579 58.972 56.400 -0.013 0.000 0.818 129 E CB -0.286 29.466 29.700 0.087 0.000 0.758 129 E HN -0.084 8.392 8.360 0.192 0.000 0.467 130 M N 0.024 119.653 119.600 0.049 0.000 2.099 130 M HA -0.297 nan 4.480 nan 0.000 0.262 130 M C 1.487 177.866 176.300 0.132 0.000 1.067 130 M CA 2.331 57.709 55.300 0.130 0.000 1.124 130 M CB -0.535 32.155 32.600 0.151 0.000 1.353 130 M HN -0.676 7.650 8.290 0.060 0.000 0.410 131 A N -1.873 120.957 122.820 0.017 0.000 1.930 131 A HA -0.287 nan 4.320 nan 0.000 0.217 131 A C 1.979 179.514 177.584 -0.082 0.000 1.175 131 A CA 3.218 55.239 52.037 -0.028 0.000 0.627 131 A CB -1.226 17.734 19.000 -0.066 0.000 0.815 131 A HN -0.345 7.800 8.150 -0.007 0.000 0.443 132 S N -1.077 114.503 115.700 -0.200 0.000 2.368 132 S HA -0.324 nan 4.470 nan 0.000 0.225 132 S C 1.989 176.579 174.600 -0.016 0.000 1.030 132 S CA 3.646 61.733 58.200 -0.187 0.000 0.999 132 S CB -0.245 62.773 63.200 -0.303 0.000 0.844 132 S HN -0.348 7.709 8.310 -0.298 0.075 0.459 133 H N 2.854 121.909 119.070 -0.025 0.000 2.387 133 H HA -0.181 nan 4.556 nan 0.000 0.299 133 H C 2.525 177.908 175.328 0.090 0.000 1.090 133 H CA 3.229 59.302 56.048 0.042 0.000 1.332 133 H CB 0.079 29.882 29.762 0.068 0.000 1.386 133 H HN -0.387 7.892 8.280 0.131 0.080 0.516 134 L N -2.076 119.141 121.223 -0.009 0.000 2.027 134 L HA -0.390 nan 4.340 nan 0.000 0.206 134 L C 2.159 179.048 176.870 0.031 0.000 1.074 134 L CA 3.060 57.900 54.840 -0.000 0.000 0.745 134 L CB -0.178 41.943 42.059 0.103 0.000 0.898 134 L HN -0.011 8.197 8.230 0.117 0.093 0.433 135 R N -2.040 118.460 120.500 0.000 0.000 2.115 135 R HA -0.274 nan 4.340 nan 0.000 0.230 135 R C 2.865 179.156 176.300 -0.015 0.000 1.111 135 R CA 2.948 59.042 56.100 -0.009 0.000 0.976 135 R CB -0.762 29.502 30.300 -0.060 0.000 0.870 135 R HN 0.445 8.704 8.270 -0.017 0.000 0.445 136 R N -0.124 120.356 120.500 -0.033 0.000 2.235 136 R HA -0.141 nan 4.340 nan 0.000 0.213 136 R C 0.908 177.188 176.300 -0.033 0.000 1.059 136 R CA 2.250 58.335 56.100 -0.024 0.000 0.997 136 R CB -0.247 30.047 30.300 -0.010 0.000 0.884 136 R HN -0.373 7.870 8.270 -0.044 0.000 0.462 137 S N -1.532 114.134 115.700 -0.057 0.000 2.622 137 S HA 0.071 nan 4.470 nan 0.000 0.236 137 S C -1.059 173.591 174.600 0.085 0.000 0.956 137 S CA 0.263 58.453 58.200 -0.016 0.000 0.971 137 S CB -0.554 62.582 63.200 -0.108 0.000 0.782 137 S HN -0.785 7.317 8.310 -0.083 0.159 0.468 138 Q N -4.921 114.899 119.800 0.034 0.000 2.489 138 Q HA -0.459 nan 4.340 nan 0.000 0.259 138 Q C -1.191 174.769 176.000 -0.066 0.000 0.934 138 Q CA 1.850 57.640 55.803 -0.022 0.000 1.131 138 Q CB -2.391 26.311 28.738 -0.061 0.000 1.472 138 Q HN -0.358 7.738 8.270 0.011 0.181 0.560 139 Y N 0.000 120.304 120.300 0.007 0.000 2.660 139 Y HA 0.000 nan 4.550 nan 0.000 0.201 139 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 139 Y CB 0.000 38.547 38.460 0.146 0.000 1.050 139 Y HN 0.000 8.364 8.280 0.184 0.027 0.758