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 2iz7_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKPIIGVMGP GKADTAENQL VMANELGKQI ATHGWILLTG GRSLGVMHEA DATA SEQUENCE MKGAKEAGGT TIGVLPGPDT XXISDAVDIP IVTGLGSARD NINALSSNVL DATA SEQUENCE VAVGMGPGTA AEVALALKAK KPVVLLGTQP EAEKFFTSLD AGLVHVAADV DATA SEQUENCE AGAIAAVKQL LAKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.324 176.300 0.039 0.000 0.893 4 R CA 0.000 56.115 56.100 0.025 0.000 0.921 4 R CB 0.000 30.308 30.300 0.014 0.000 0.687 5 K N 4.408 124.840 120.400 0.054 0.000 2.484 5 K HA 0.087 4.410 4.320 0.004 0.000 0.280 5 K C -2.164 174.477 176.600 0.069 0.000 1.013 5 K CA -1.035 55.306 56.287 0.090 0.000 1.029 5 K CB 0.409 32.968 32.500 0.097 0.000 0.902 5 K HN 0.293 nan 8.250 nan 0.000 0.481 6 P HA -0.019 nan 4.420 nan 0.000 0.266 6 P C -0.589 176.700 177.300 -0.018 0.000 1.195 6 P CA 0.385 63.456 63.100 -0.048 0.000 0.768 6 P CB 0.411 31.978 31.700 -0.221 0.000 0.838 7 I N 4.047 124.580 120.570 -0.061 0.000 2.330 7 I HA 0.260 4.433 4.170 0.004 0.000 0.289 7 I C -0.138 175.930 176.117 -0.082 0.000 1.001 7 I CA -0.604 60.679 61.300 -0.028 0.000 1.193 7 I CB 0.876 38.865 38.000 -0.018 0.000 1.345 7 I HN 0.062 nan 8.210 nan 0.000 0.461 8 I N 5.613 126.156 120.570 -0.045 0.000 2.321 8 I HA 0.376 4.549 4.170 0.004 0.000 0.291 8 I C 0.798 176.902 176.117 -0.021 0.000 0.998 8 I CA -0.455 60.802 61.300 -0.073 0.000 1.227 8 I CB 1.008 38.980 38.000 -0.048 0.000 1.368 8 I HN 0.545 nan 8.210 nan 0.000 0.466 9 G N 5.597 114.371 108.800 -0.043 0.000 2.372 9 G HA2 0.534 4.496 3.960 0.004 0.000 0.283 9 G HA3 0.534 4.496 3.960 0.004 0.000 0.283 9 G C -0.707 174.182 174.900 -0.019 0.000 1.177 9 G CA -0.228 44.856 45.100 -0.025 0.000 0.842 9 G HN 0.364 nan 8.290 nan 0.000 0.503 10 V N 3.036 122.947 119.914 -0.004 0.000 2.588 10 V HA 0.581 4.703 4.120 0.004 0.000 0.304 10 V C -0.065 176.027 176.094 -0.002 0.000 1.042 10 V CA -0.480 61.820 62.300 -0.001 0.000 0.877 10 V CB 1.599 33.431 31.823 0.016 0.000 0.996 10 V HN 0.809 nan 8.190 nan 0.000 0.425 11 M N 3.235 122.829 119.600 -0.010 0.000 2.530 11 M HA 0.918 5.401 4.480 0.004 0.000 0.307 11 M C 0.101 176.399 176.300 -0.003 0.000 1.161 11 M CA -0.302 54.993 55.300 -0.008 0.000 0.903 11 M CB 2.657 35.243 32.600 -0.025 0.000 1.711 11 M HN 0.802 nan 8.290 nan 0.000 0.451 12 G N 1.024 109.828 108.800 0.007 0.000 2.576 12 G HA2 0.676 4.638 3.960 0.004 0.000 0.290 12 G HA3 0.676 4.638 3.960 0.004 0.000 0.290 12 G C -3.442 171.469 174.900 0.019 0.000 1.442 12 G CA -0.954 44.154 45.100 0.013 0.000 0.792 12 G HN 0.378 nan 8.290 nan 0.000 0.491 13 P HA 0.327 nan 4.420 nan 0.000 0.272 13 P C 0.697 178.012 177.300 0.024 0.000 1.223 13 P CA 0.180 63.294 63.100 0.023 0.000 0.784 13 P CB 1.048 32.762 31.700 0.024 0.000 0.923 14 G N 0.981 109.793 108.800 0.021 0.000 2.599 14 G HA2 0.093 4.056 3.960 0.004 0.000 0.264 14 G HA3 0.093 4.056 3.960 0.004 0.000 0.264 14 G C 0.952 175.864 174.900 0.020 0.000 1.200 14 G CA -0.422 44.691 45.100 0.021 0.000 0.896 14 G HN 0.583 nan 8.290 nan 0.000 0.536 15 K N 0.084 120.496 120.400 0.020 0.000 2.037 15 K HA -0.322 4.000 4.320 0.004 0.000 0.229 15 K C 2.482 179.093 176.600 0.019 0.000 1.040 15 K CA 2.743 59.043 56.287 0.021 0.000 0.981 15 K CB -0.484 32.025 32.500 0.014 0.000 0.749 15 K HN 0.485 nan 8.250 nan 0.000 0.451 16 A N 0.151 122.979 122.820 0.014 0.000 2.168 16 A HA -0.060 4.263 4.320 0.004 0.000 0.215 16 A C 0.102 177.694 177.584 0.013 0.000 1.152 16 A CA 1.576 53.620 52.037 0.012 0.000 0.716 16 A CB -0.144 18.861 19.000 0.009 0.000 0.794 16 A HN 0.620 nan 8.150 nan 0.000 0.465 17 D N -0.315 120.094 120.400 0.015 0.000 3.010 17 D HA 0.308 4.950 4.640 0.004 0.000 0.347 17 D C -0.807 175.504 176.300 0.019 0.000 1.340 17 D CA 0.078 54.087 54.000 0.016 0.000 0.858 17 D CB 0.687 41.496 40.800 0.015 0.000 1.111 17 D HN 0.025 nan 8.370 nan 0.000 0.482 18 T N 0.567 115.133 114.554 0.019 0.000 3.050 18 T HA 0.604 4.956 4.350 0.004 0.000 0.310 18 T C -0.004 174.708 174.700 0.020 0.000 0.978 18 T CA -0.810 61.303 62.100 0.021 0.000 1.013 18 T CB 1.480 70.363 68.868 0.024 0.000 1.000 18 T HN 0.218 nan 8.240 nan 0.000 0.447 19 A N 2.128 124.959 122.820 0.019 0.000 2.445 19 A HA 0.346 4.669 4.320 0.004 0.000 0.242 19 A C 1.335 178.929 177.584 0.017 0.000 1.075 19 A CA -0.297 51.750 52.037 0.017 0.000 0.777 19 A CB 0.188 19.198 19.000 0.017 0.000 1.013 19 A HN 0.926 nan 8.150 nan 0.000 0.493 20 E N 1.030 121.239 120.200 0.015 0.000 2.160 20 E HA -0.275 4.077 4.350 0.004 0.000 0.195 20 E C 1.592 178.200 176.600 0.013 0.000 0.991 20 E CA 1.640 58.049 56.400 0.015 0.000 0.810 20 E CB -0.235 29.473 29.700 0.013 0.000 0.742 20 E HN 0.956 nan 8.360 nan 0.000 0.466 21 N N 0.782 119.490 118.700 0.013 0.000 2.149 21 N HA -0.248 4.494 4.740 0.004 0.000 0.188 21 N C 1.721 177.239 175.510 0.014 0.000 1.019 21 N CA 1.259 54.316 53.050 0.013 0.000 0.857 21 N CB -0.214 38.281 38.487 0.014 0.000 0.997 21 N HN 0.154 nan 8.380 nan 0.000 0.426 22 Q N -0.084 119.725 119.800 0.016 0.000 2.172 22 Q HA 0.078 4.421 4.340 0.004 0.000 0.200 22 Q C 2.072 178.082 176.000 0.016 0.000 0.964 22 Q CA 0.919 56.733 55.803 0.017 0.000 0.855 22 Q CB -0.047 28.703 28.738 0.020 0.000 0.918 22 Q HN 0.472 nan 8.270 nan 0.000 0.444 23 L N -0.342 120.890 121.223 0.016 0.000 2.093 23 L HA -0.152 4.191 4.340 0.004 0.000 0.208 23 L C 2.268 179.141 176.870 0.005 0.000 1.085 23 L CA 0.625 55.473 54.840 0.013 0.000 0.755 23 L CB -0.423 41.646 42.059 0.017 0.000 0.904 23 L HN 0.077 nan 8.230 nan 0.000 0.435 24 V N -0.359 119.558 119.914 0.006 0.000 2.295 24 V HA -0.326 3.797 4.120 0.004 0.000 0.246 24 V C 2.503 178.599 176.094 0.004 0.000 1.049 24 V CA 1.953 64.254 62.300 0.003 0.000 1.024 24 V CB -0.373 31.453 31.823 0.005 0.000 0.648 24 V HN 0.380 nan 8.190 nan 0.000 0.447 25 M N -0.496 119.109 119.600 0.009 0.000 2.117 25 M HA -0.174 4.309 4.480 0.004 0.000 0.262 25 M C 2.347 178.654 176.300 0.012 0.000 1.065 25 M CA 2.092 57.399 55.300 0.012 0.000 1.114 25 M CB -0.498 32.111 32.600 0.015 0.000 1.361 25 M HN 0.431 nan 8.290 nan 0.000 0.408 26 A N 0.552 123.379 122.820 0.010 0.000 1.865 26 A HA -0.231 4.092 4.320 0.004 0.000 0.217 26 A C 1.922 179.507 177.584 0.001 0.000 1.191 26 A CA 2.135 54.178 52.037 0.009 0.000 0.623 26 A CB -1.206 17.800 19.000 0.010 0.000 0.826 26 A HN 0.621 nan 8.150 nan 0.000 0.444 27 N N -0.648 118.046 118.700 -0.010 0.000 2.166 27 N HA -0.208 4.534 4.740 0.004 0.000 0.186 27 N C 1.778 177.281 175.510 -0.010 0.000 1.019 27 N CA 1.764 54.801 53.050 -0.022 0.000 0.856 27 N CB -0.105 38.362 38.487 -0.033 0.000 0.993 27 N HN 0.445 nan 8.380 nan 0.000 0.426 28 E N 1.067 121.267 120.200 -0.001 0.000 2.072 28 E HA -0.085 4.268 4.350 0.004 0.000 0.190 28 E C 2.053 178.663 176.600 0.017 0.000 0.982 28 E CA 0.492 56.895 56.400 0.005 0.000 0.803 28 E CB -0.589 29.116 29.700 0.008 0.000 0.755 28 E HN 0.327 nan 8.360 nan 0.000 0.453 29 L N 0.124 121.361 121.223 0.024 0.000 1.989 29 L HA -0.083 4.259 4.340 0.004 0.000 0.211 29 L C 2.189 179.089 176.870 0.050 0.000 1.071 29 L CA 2.514 57.379 54.840 0.041 0.000 0.749 29 L CB -1.144 40.938 42.059 0.039 0.000 0.890 29 L HN 0.263 nan 8.230 nan 0.000 0.431 30 G N -0.736 108.084 108.800 0.032 0.000 2.599 30 G HA2 -0.385 3.577 3.960 0.004 0.000 0.219 30 G HA3 -0.385 3.577 3.960 0.004 0.000 0.219 30 G C 1.692 176.605 174.900 0.022 0.000 1.193 30 G CA 1.249 46.366 45.100 0.028 0.000 0.778 30 G HN 0.428 nan 8.290 nan 0.000 0.589 31 K N -0.474 119.929 120.400 0.006 0.000 2.034 31 K HA -0.172 4.151 4.320 0.004 0.000 0.214 31 K C 2.737 179.332 176.600 -0.008 0.000 1.051 31 K CA 1.742 58.024 56.287 -0.008 0.000 0.931 31 K CB -0.120 32.373 32.500 -0.012 0.000 0.715 31 K HN 0.246 nan 8.250 nan 0.000 0.446 32 Q N 0.097 119.908 119.800 0.019 0.000 2.269 32 Q HA 0.027 4.369 4.340 0.004 0.000 0.201 32 Q C 2.111 178.135 176.000 0.040 0.000 0.946 32 Q CA 0.761 56.593 55.803 0.048 0.000 0.877 32 Q CB 0.050 28.836 28.738 0.080 0.000 0.963 32 Q HN 0.411 nan 8.270 nan 0.000 0.472 33 I N 0.662 121.271 120.570 0.065 0.000 2.179 33 I HA -0.274 3.898 4.170 0.004 0.000 0.242 33 I C 2.253 178.369 176.117 -0.000 0.000 1.088 33 I CA 1.213 62.603 61.300 0.151 0.000 1.357 33 I CB -0.313 37.842 38.000 0.259 0.000 1.051 33 I HN 0.075 nan 8.210 nan 0.000 0.409 34 A N 0.103 122.920 122.820 -0.005 0.000 1.898 34 A HA -0.189 4.133 4.320 0.004 0.000 0.216 34 A C 2.347 179.853 177.584 -0.131 0.000 1.181 34 A CA 2.306 54.319 52.037 -0.040 0.000 0.620 34 A CB -1.106 17.880 19.000 -0.022 0.000 0.819 34 A HN 0.378 nan 8.150 nan 0.000 0.442 35 T N -0.572 113.889 114.554 -0.155 0.000 2.803 35 T HA -0.160 4.192 4.350 0.004 0.000 0.269 35 T C 1.403 175.842 174.700 -0.435 0.000 1.052 35 T CA 1.981 63.935 62.100 -0.243 0.000 1.136 35 T CB -0.433 68.301 68.868 -0.222 0.000 0.864 35 T HN 0.705 nan 8.240 nan 0.000 0.467 36 H N -0.018 118.681 119.070 -0.619 0.000 2.543 36 H HA 0.364 4.922 4.556 0.003 0.000 0.269 36 H C 1.624 176.466 175.328 -0.811 0.000 1.005 36 H CA 0.297 55.775 56.048 -0.951 0.000 1.146 36 H CB -0.338 28.204 29.762 -2.033 0.000 1.353 36 H HN 0.436 nan 8.280 nan 0.000 0.595 37 G N -0.450 108.127 108.800 -0.372 0.000 2.160 37 G HA2 -0.234 3.728 3.960 0.004 0.000 0.251 37 G HA3 -0.234 3.728 3.960 0.004 0.000 0.251 37 G C -0.426 174.521 174.900 0.077 0.000 1.008 37 G CA -0.004 45.021 45.100 -0.125 0.000 0.724 37 G HN 0.194 nan 8.290 nan 0.000 0.514 38 W N -0.354 120.975 121.300 0.048 0.000 2.516 38 W HA 0.735 5.396 4.660 0.001 0.000 0.343 38 W C 0.557 177.086 176.519 0.017 0.000 1.094 38 W CA -2.308 55.054 57.345 0.028 0.000 1.250 38 W CB 0.462 29.935 29.460 0.023 0.000 1.308 38 W HN 0.020 nan 8.180 nan 0.000 0.588 39 I N 3.260 123.973 120.570 0.239 0.000 2.474 39 I HA 0.069 4.241 4.170 0.004 0.000 0.287 39 I C 0.039 176.233 176.117 0.127 0.000 1.048 39 I CA -0.763 60.618 61.300 0.135 0.000 1.383 39 I CB 0.644 38.694 38.000 0.083 0.000 1.412 39 I HN 0.030 nan 8.210 nan 0.000 0.531 40 L N 8.024 129.307 121.223 0.099 0.000 2.276 40 L HA 0.487 4.830 4.340 0.004 0.000 0.286 40 L C -0.924 175.976 176.870 0.049 0.000 1.061 40 L CA 0.030 54.917 54.840 0.078 0.000 0.807 40 L CB 1.031 43.133 42.059 0.071 0.000 1.177 40 L HN 0.538 nan 8.230 nan 0.000 0.429 41 L N 5.662 126.906 121.223 0.035 0.000 2.325 41 L HA 0.724 5.067 4.340 0.004 0.000 0.281 41 L C -0.486 176.396 176.870 0.020 0.000 1.004 41 L CA 0.199 55.053 54.840 0.023 0.000 0.823 41 L CB 1.599 43.664 42.059 0.011 0.000 1.236 41 L HN 0.828 nan 8.230 nan 0.000 0.415 42 T N 2.147 116.715 114.554 0.023 0.000 2.671 42 T HA 0.537 4.889 4.350 0.004 0.000 0.300 42 T C -0.377 174.338 174.700 0.025 0.000 1.238 42 T CA 0.007 62.121 62.100 0.023 0.000 1.020 42 T CB 1.292 70.177 68.868 0.029 0.000 1.503 42 T HN 0.730 nan 8.240 nan 0.000 0.497 43 G N -0.362 108.453 108.800 0.025 0.000 2.442 43 G HA2 0.455 4.418 3.960 0.004 0.000 0.249 43 G HA3 0.455 4.418 3.960 0.004 0.000 0.249 43 G C 0.944 175.864 174.900 0.033 0.000 1.263 43 G CA 0.095 45.209 45.100 0.024 0.000 0.846 43 G HN 0.960 nan 8.290 nan 0.000 0.555 44 G N 1.118 109.934 108.800 0.025 0.000 3.233 44 G HA2 0.022 3.984 3.960 0.004 0.000 0.227 44 G HA3 0.022 3.984 3.960 0.004 0.000 0.227 44 G C 1.394 176.302 174.900 0.014 0.000 1.175 44 G CA -0.356 44.761 45.100 0.029 0.000 0.781 44 G HN 0.462 nan 8.290 nan 0.000 0.542 45 R N 1.142 121.645 120.500 0.005 0.000 2.323 45 R HA -0.009 4.334 4.340 0.004 0.000 0.198 45 R C 1.501 177.760 176.300 -0.069 0.000 0.988 45 R CA 0.880 56.967 56.100 -0.022 0.000 1.041 45 R CB -0.411 29.883 30.300 -0.011 0.000 0.926 45 R HN 0.586 nan 8.270 nan 0.000 0.476 46 S N -1.803 113.845 115.700 -0.087 0.000 3.749 46 S HA -0.168 4.305 4.470 0.004 0.000 0.348 46 S C 0.523 174.878 174.600 -0.407 0.000 1.045 46 S CA 0.888 58.864 58.200 -0.373 0.000 1.051 46 S CB -1.999 60.945 63.200 -0.427 0.000 0.898 46 S HN 0.356 nan 8.310 nan 0.000 0.472 47 L N -0.685 120.483 121.223 -0.093 0.000 3.414 47 L HA 0.570 4.913 4.340 0.004 0.000 0.172 47 L C 2.054 178.980 176.870 0.095 0.000 1.268 47 L CA 0.321 55.148 54.840 -0.021 0.000 0.871 47 L CB -0.698 41.349 42.059 -0.019 0.000 1.470 47 L HN 0.486 nan 8.230 nan 0.000 0.600 48 G N -0.833 108.015 108.800 0.080 0.000 3.182 48 G HA2 0.226 4.189 3.960 0.004 0.000 0.167 48 G HA3 0.226 4.189 3.960 0.004 0.000 0.167 48 G C 1.061 176.009 174.900 0.081 0.000 1.537 48 G CA 0.238 45.383 45.100 0.073 0.000 1.046 48 G HN -0.009 nan 8.290 nan 0.000 0.580 49 V N 0.731 120.676 119.914 0.052 0.000 2.311 49 V HA -0.328 3.795 4.120 0.004 0.000 0.256 49 V C 3.001 179.122 176.094 0.045 0.000 1.077 49 V CA 2.717 65.040 62.300 0.039 0.000 1.067 49 V CB -0.576 31.264 31.823 0.029 0.000 0.659 49 V HN 0.502 nan 8.190 nan 0.000 0.451 50 M N -1.511 118.126 119.600 0.061 0.000 2.156 50 M HA -0.126 4.356 4.480 0.004 0.000 0.264 50 M C 2.265 178.622 176.300 0.095 0.000 1.067 50 M CA 2.013 57.351 55.300 0.064 0.000 1.131 50 M CB -0.695 31.939 32.600 0.057 0.000 1.368 50 M HN 0.476 nan 8.290 nan 0.000 0.416 51 H N 1.116 120.193 119.070 0.010 0.000 2.290 51 H HA -0.127 4.432 4.556 0.004 0.000 0.298 51 H C 1.895 177.230 175.328 0.011 0.000 1.087 51 H CA 1.867 57.921 56.048 0.010 0.000 1.291 51 H CB -0.050 29.717 29.762 0.009 0.000 1.369 51 H HN 0.197 nan 8.280 nan 0.000 0.492 52 E N 0.428 120.565 120.200 -0.104 0.000 2.070 52 E HA -0.199 4.154 4.350 0.004 0.000 0.197 52 E C 2.425 178.969 176.600 -0.093 0.000 1.004 52 E CA 1.134 57.448 56.400 -0.144 0.000 0.805 52 E CB -0.762 28.910 29.700 -0.047 0.000 0.744 52 E HN 0.608 nan 8.360 nan 0.000 0.451 53 A N 1.151 123.952 122.820 -0.033 0.000 1.883 53 A HA -0.205 4.118 4.320 0.004 0.000 0.217 53 A C 2.343 179.916 177.584 -0.017 0.000 1.186 53 A CA 1.966 53.996 52.037 -0.011 0.000 0.624 53 A CB -0.583 18.426 19.000 0.015 0.000 0.822 53 A HN 0.187 nan 8.150 nan 0.000 0.444 54 M N -0.780 118.810 119.600 -0.017 0.000 2.080 54 M HA -0.201 4.282 4.480 0.004 0.000 0.260 54 M C 2.224 178.494 176.300 -0.049 0.000 1.068 54 M CA 1.862 57.156 55.300 -0.010 0.000 1.109 54 M CB -0.452 32.169 32.600 0.034 0.000 1.342 54 M HN 0.370 nan 8.290 nan 0.000 0.405 55 K N -0.007 120.310 120.400 -0.138 0.000 2.044 55 K HA -0.160 4.162 4.320 0.004 0.000 0.210 55 K C 2.065 178.618 176.600 -0.078 0.000 1.049 55 K CA 1.646 57.847 56.287 -0.143 0.000 0.927 55 K CB -0.673 31.675 32.500 -0.254 0.000 0.713 55 K HN 0.488 nan 8.250 nan 0.000 0.443 56 G N 1.120 109.878 108.800 -0.069 0.000 2.446 56 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 56 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 56 G C 1.651 176.536 174.900 -0.024 0.000 1.168 56 G CA 1.124 46.200 45.100 -0.039 0.000 0.771 56 G HN 0.387 nan 8.290 nan 0.000 0.551 57 A N 0.535 123.348 122.820 -0.013 0.000 1.902 57 A HA -0.005 4.318 4.320 0.004 0.000 0.217 57 A C 2.236 179.816 177.584 -0.006 0.000 1.181 57 A CA 2.403 54.441 52.037 0.001 0.000 0.623 57 A CB -0.350 18.663 19.000 0.022 0.000 0.818 57 A HN 0.351 nan 8.150 nan 0.000 0.443 58 K N 0.365 120.760 120.400 -0.009 0.000 2.062 58 K HA -0.101 4.222 4.320 0.004 0.000 0.205 58 K C 1.923 178.515 176.600 -0.014 0.000 1.051 58 K CA 1.799 58.082 56.287 -0.007 0.000 0.941 58 K CB -0.415 32.083 32.500 -0.004 0.000 0.719 58 K HN 0.577 nan 8.250 nan 0.000 0.440 59 E N -0.577 119.610 120.200 -0.021 0.000 2.130 59 E HA -0.176 4.177 4.350 0.004 0.000 0.196 59 E C 0.844 177.429 176.600 -0.025 0.000 0.998 59 E CA 1.280 57.666 56.400 -0.023 0.000 0.806 59 E CB -0.123 29.560 29.700 -0.028 0.000 0.738 59 E HN 0.361 nan 8.360 nan 0.000 0.459 60 A N -0.524 122.279 122.820 -0.027 0.000 2.345 60 A HA 0.361 4.683 4.320 0.004 0.000 0.225 60 A C 1.416 178.977 177.584 -0.038 0.000 1.243 60 A CA 0.752 52.767 52.037 -0.036 0.000 0.875 60 A CB 0.090 19.065 19.000 -0.043 0.000 0.929 60 A HN 0.434 nan 8.150 nan 0.000 0.502 61 G N -1.653 107.131 108.800 -0.026 0.000 2.175 61 G HA2 -0.039 3.923 3.960 0.004 0.000 0.244 61 G HA3 -0.039 3.923 3.960 0.004 0.000 0.244 61 G C 0.700 175.591 174.900 -0.016 0.000 0.982 61 G CA 0.136 45.223 45.100 -0.023 0.000 0.641 61 G HN 1.355 nan 8.290 nan 0.000 0.527 62 G N -0.484 108.309 108.800 -0.011 0.000 2.539 62 G HA2 0.540 4.503 3.960 0.004 0.000 0.258 62 G HA3 0.540 4.503 3.960 0.004 0.000 0.258 62 G C 0.080 174.990 174.900 0.016 0.000 1.202 62 G CA 0.633 45.736 45.100 0.004 0.000 0.851 62 G HN 0.500 nan 8.290 nan 0.000 0.556 63 T N 0.675 115.246 114.554 0.029 0.000 2.806 63 T HA 0.548 4.900 4.350 0.004 0.000 0.290 63 T C 0.574 175.298 174.700 0.039 0.000 0.966 63 T CA -0.142 61.977 62.100 0.031 0.000 1.060 63 T CB 1.128 70.016 68.868 0.033 0.000 0.927 63 T HN 0.799 nan 8.240 nan 0.000 0.485 64 T N 0.762 115.336 114.554 0.033 0.000 2.885 64 T HA 0.784 5.137 4.350 0.004 0.000 0.285 64 T C -0.515 174.205 174.700 0.032 0.000 1.019 64 T CA -0.869 61.252 62.100 0.036 0.000 1.010 64 T CB 0.821 69.709 68.868 0.033 0.000 1.022 64 T HN 0.445 nan 8.240 nan 0.000 0.466 65 I N 1.619 122.209 120.570 0.032 0.000 2.466 65 I HA 0.572 4.745 4.170 0.004 0.000 0.289 65 I C 0.395 176.529 176.117 0.027 0.000 1.026 65 I CA -1.000 60.316 61.300 0.027 0.000 1.078 65 I CB 2.138 40.152 38.000 0.023 0.000 1.249 65 I HN 0.977 nan 8.210 nan 0.000 0.429 66 G N 5.962 114.778 108.800 0.026 0.000 2.468 66 G HA2 0.541 4.503 3.960 0.004 0.000 0.315 66 G HA3 0.541 4.503 3.960 0.004 0.000 0.315 66 G C -0.657 174.254 174.900 0.019 0.000 1.203 66 G CA -0.345 44.771 45.100 0.026 0.000 0.962 66 G HN 0.324 nan 8.290 nan 0.000 0.476 67 V N 3.820 123.744 119.914 0.017 0.000 2.488 67 V HA 0.428 4.551 4.120 0.004 0.000 0.277 67 V C 0.236 176.336 176.094 0.011 0.000 1.046 67 V CA -0.059 62.248 62.300 0.012 0.000 0.986 67 V CB 0.668 32.497 31.823 0.010 0.000 0.989 67 V HN 0.545 nan 8.190 nan 0.000 0.475 68 L N 6.835 128.062 121.223 0.008 0.000 2.354 68 L HA 0.530 4.872 4.340 0.004 0.000 0.264 68 L C -1.668 175.204 176.870 0.004 0.000 1.008 68 L CA -1.639 53.205 54.840 0.005 0.000 0.819 68 L CB 2.472 44.533 42.059 0.004 0.000 1.339 68 L HN 0.311 nan 8.230 nan 0.000 0.420 69 P HA 0.041 nan 4.420 nan 0.000 0.215 69 P C 0.400 177.701 177.300 0.002 0.000 1.160 69 P CA 0.799 63.901 63.100 0.003 0.000 0.869 69 P CB 0.577 32.279 31.700 0.003 0.000 0.782 70 G N -0.934 107.867 108.800 0.001 0.000 3.022 70 G HA2 0.488 4.450 3.960 0.004 0.000 0.284 70 G HA3 0.488 4.450 3.960 0.004 0.000 0.284 70 G C -2.798 172.102 174.900 -0.000 0.000 1.375 70 G CA -1.460 43.640 45.100 0.000 0.000 0.902 70 G HN -0.190 nan 8.290 nan 0.000 0.538 71 P HA 0.140 nan 4.420 nan 0.000 0.185 71 P C 0.168 177.467 177.300 -0.002 0.000 0.860 71 P CA 1.277 64.376 63.100 -0.001 0.000 1.176 71 P CB -0.634 31.065 31.700 -0.001 0.000 1.233 72 D N 2.052 122.452 120.400 -0.001 0.000 2.662 72 D HA 0.360 5.002 4.640 0.004 0.000 0.228 72 D C 1.096 177.394 176.300 -0.004 0.000 1.093 72 D CA 0.534 54.533 54.000 -0.002 0.000 1.075 72 D CB -0.661 40.139 40.800 0.000 0.000 1.122 72 D HN 0.492 nan 8.370 nan 0.000 0.475 77 S N 3.503 119.199 115.700 -0.007 0.000 2.573 77 S HA 0.200 4.673 4.470 0.004 0.000 0.277 77 S C 0.583 175.218 174.600 0.058 0.000 1.346 77 S CA -0.071 58.151 58.200 0.036 0.000 1.034 77 S CB 0.646 63.934 63.200 0.148 0.000 0.879 77 S HN 0.604 nan 8.310 nan 0.000 0.528 78 D N 1.155 121.594 120.400 0.064 0.000 2.371 78 D HA 0.119 4.762 4.640 0.004 0.000 0.221 78 D C 1.848 178.180 176.300 0.054 0.000 0.986 78 D CA 0.927 54.956 54.000 0.049 0.000 0.899 78 D CB -0.511 40.313 40.800 0.039 0.000 0.902 78 D HN 0.687 nan 8.370 nan 0.000 0.530 79 A N 0.158 123.027 122.820 0.082 0.000 2.125 79 A HA -0.029 4.293 4.320 0.004 0.000 0.219 79 A C 1.096 178.711 177.584 0.052 0.000 1.156 79 A CA 0.371 52.444 52.037 0.061 0.000 0.671 79 A CB -0.097 18.944 19.000 0.067 0.000 0.794 79 A HN 0.096 nan 8.150 nan 0.000 0.459 80 V N 1.154 121.101 119.914 0.055 0.000 2.530 80 V HA 0.113 4.236 4.120 0.004 0.000 0.282 80 V C 0.479 176.591 176.094 0.030 0.000 1.048 80 V CA -0.171 62.154 62.300 0.041 0.000 0.997 80 V CB 1.265 33.111 31.823 0.039 0.000 0.987 80 V HN 0.400 nan 8.190 nan 0.000 0.477 81 D N 3.126 123.542 120.400 0.026 0.000 2.269 81 D HA 0.215 4.857 4.640 0.004 0.000 0.220 81 D C 0.487 176.798 176.300 0.019 0.000 0.962 81 D CA 1.181 55.193 54.000 0.021 0.000 0.884 81 D CB 0.508 41.320 40.800 0.021 0.000 1.023 81 D HN 0.442 nan 8.370 nan 0.000 0.484 82 I N 2.324 122.906 120.570 0.020 0.000 2.437 82 I HA 0.239 4.411 4.170 0.004 0.000 0.279 82 I C -2.625 173.502 176.117 0.017 0.000 1.028 82 I CA -1.999 59.311 61.300 0.017 0.000 1.142 82 I CB 2.250 40.261 38.000 0.017 0.000 1.266 82 I HN -0.332 nan 8.210 nan 0.000 0.461 83 P HA 0.259 nan 4.420 nan 0.000 0.287 83 P C -0.678 176.628 177.300 0.011 0.000 1.294 83 P CA -0.277 62.831 63.100 0.014 0.000 0.776 83 P CB 0.658 32.365 31.700 0.012 0.000 0.889 84 I N 4.677 125.253 120.570 0.011 0.000 2.291 84 I HA 0.162 4.335 4.170 0.004 0.000 0.290 84 I C 0.050 176.171 176.117 0.007 0.000 1.050 84 I CA -0.697 60.608 61.300 0.009 0.000 1.245 84 I CB 0.841 38.846 38.000 0.008 0.000 1.405 84 I HN 0.046 nan 8.210 nan 0.000 0.478 85 V N 6.554 126.472 119.914 0.006 0.000 2.364 85 V HA 0.209 4.332 4.120 0.004 0.000 0.272 85 V C 1.409 177.505 176.094 0.004 0.000 1.036 85 V CA -0.245 62.057 62.300 0.005 0.000 0.880 85 V CB 1.101 32.927 31.823 0.004 0.000 0.991 85 V HN 0.878 nan 8.190 nan 0.000 0.460 86 T N 0.250 114.806 114.554 0.004 0.000 3.040 86 T HA 0.246 4.598 4.350 0.004 0.000 0.252 86 T C 1.541 176.244 174.700 0.004 0.000 1.064 86 T CA 0.948 63.050 62.100 0.004 0.000 1.110 86 T CB 0.343 69.214 68.868 0.004 0.000 0.921 86 T HN 1.469 nan 8.240 nan 0.000 0.480 87 G N 1.200 110.002 108.800 0.003 0.000 2.176 87 G HA2 -0.206 3.757 3.960 0.004 0.000 0.253 87 G HA3 -0.206 3.757 3.960 0.004 0.000 0.253 87 G C 0.054 174.956 174.900 0.003 0.000 0.979 87 G CA 0.392 45.494 45.100 0.003 0.000 0.641 87 G HN 0.626 nan 8.290 nan 0.000 0.530 88 L N -0.003 121.222 121.223 0.004 0.000 2.985 88 L HA 0.785 5.127 4.340 0.004 0.000 0.201 88 L C 1.694 178.566 176.870 0.004 0.000 1.291 88 L CA -0.477 54.365 54.840 0.004 0.000 1.141 88 L CB -0.159 41.903 42.059 0.005 0.000 2.131 88 L HN 0.192 nan 8.230 nan 0.000 0.538 89 G N -1.275 107.528 108.800 0.005 0.000 2.537 89 G HA2 0.351 4.313 3.960 0.004 0.000 0.297 89 G HA3 0.351 4.313 3.960 0.004 0.000 0.297 89 G C 0.264 175.167 174.900 0.005 0.000 1.310 89 G CA -0.037 45.066 45.100 0.005 0.000 1.027 89 G HN 0.590 nan 8.290 nan 0.000 0.505 90 S N -0.758 114.945 115.700 0.004 0.000 2.710 90 S HA 0.277 4.749 4.470 0.004 0.000 0.224 90 S C 1.943 176.547 174.600 0.007 0.000 0.948 90 S CA 0.527 58.730 58.200 0.005 0.000 0.949 90 S CB 0.386 63.589 63.200 0.004 0.000 0.778 90 S HN 0.843 nan 8.310 nan 0.000 0.498 91 A N 2.063 124.887 122.820 0.008 0.000 1.883 91 A HA -0.009 4.313 4.320 0.004 0.000 0.217 91 A C 1.629 179.220 177.584 0.012 0.000 1.186 91 A CA 1.007 53.050 52.037 0.010 0.000 0.624 91 A CB -0.138 18.867 19.000 0.010 0.000 0.822 91 A HN 0.592 nan 8.150 nan 0.000 0.444 92 R N -3.284 117.223 120.500 0.011 0.000 3.307 92 R HA 0.529 4.872 4.340 0.004 0.000 0.227 92 R C -0.331 175.975 176.300 0.010 0.000 1.645 92 R CA -0.193 55.914 56.100 0.012 0.000 1.015 92 R CB 0.416 30.724 30.300 0.013 0.000 1.832 92 R HN 0.108 nan 8.270 nan 0.000 0.533 93 D N -1.194 119.211 120.400 0.010 0.000 2.802 93 D HA -0.125 4.517 4.640 0.004 0.000 0.191 93 D C -1.134 175.171 176.300 0.009 0.000 0.962 93 D CA 0.864 54.870 54.000 0.010 0.000 1.004 93 D CB -1.753 39.055 40.800 0.014 0.000 1.055 93 D HN 0.603 nan 8.370 nan 0.000 0.451 94 N N 1.559 120.264 118.700 0.008 0.000 2.434 94 N HA 0.396 5.138 4.740 0.004 0.000 0.272 94 N C 0.553 176.066 175.510 0.005 0.000 1.040 94 N CA -0.680 52.375 53.050 0.007 0.000 0.956 94 N CB 0.858 39.349 38.487 0.007 0.000 1.108 94 N HN 0.468 nan 8.380 nan 0.000 0.481 95 I N -1.437 119.135 120.570 0.004 0.000 3.010 95 I HA 0.453 4.625 4.170 0.004 0.000 0.330 95 I C -0.509 175.607 176.117 -0.000 0.000 1.334 95 I CA -0.666 60.636 61.300 0.003 0.000 0.945 95 I CB 0.057 38.060 38.000 0.005 0.000 2.027 95 I HN 0.158 nan 8.210 nan 0.000 0.564 96 N N 2.784 121.483 118.700 -0.001 0.000 2.461 96 N HA 0.137 4.880 4.740 0.004 0.000 0.188 96 N C 1.537 177.042 175.510 -0.008 0.000 1.134 96 N CA 0.689 53.737 53.050 -0.003 0.000 0.878 96 N CB 0.565 39.052 38.487 -0.000 0.000 0.972 96 N HN 0.730 nan 8.380 nan 0.000 0.456 97 A N 0.188 123.002 122.820 -0.010 0.000 2.236 97 A HA 0.107 4.430 4.320 0.004 0.000 0.214 97 A C 1.408 178.980 177.584 -0.021 0.000 1.287 97 A CA 0.105 52.131 52.037 -0.018 0.000 0.909 97 A CB -0.754 18.233 19.000 -0.022 0.000 0.839 97 A HN 0.229 nan 8.150 nan 0.000 0.486 98 L N -1.082 120.132 121.223 -0.015 0.000 2.592 98 L HA 0.052 4.395 4.340 0.004 0.000 0.227 98 L C 1.780 178.639 176.870 -0.019 0.000 1.127 98 L CA 0.345 55.175 54.840 -0.016 0.000 0.884 98 L CB 0.147 42.200 42.059 -0.010 0.000 1.065 98 L HN 0.334 nan 8.230 nan 0.000 0.457 99 S N -1.493 114.195 115.700 -0.019 0.000 2.483 99 S HA 0.079 4.552 4.470 0.004 0.000 0.221 99 S C 1.020 175.602 174.600 -0.030 0.000 1.030 99 S CA -0.160 58.029 58.200 -0.019 0.000 0.925 99 S CB 0.316 63.509 63.200 -0.012 0.000 0.795 99 S HN 0.230 nan 8.310 nan 0.000 0.511 100 S N 2.842 118.520 115.700 -0.037 0.000 2.576 100 S HA 0.225 4.698 4.470 0.004 0.000 0.276 100 S C 1.009 175.563 174.600 -0.076 0.000 1.339 100 S CA -0.573 57.593 58.200 -0.057 0.000 1.039 100 S CB 0.485 63.650 63.200 -0.058 0.000 0.902 100 S HN 0.368 nan 8.310 nan 0.000 0.516 101 N N 0.573 119.206 118.700 -0.111 0.000 2.207 101 N HA -0.006 4.736 4.740 0.004 0.000 0.182 101 N C 0.058 175.481 175.510 -0.144 0.000 1.020 101 N CA 0.970 53.941 53.050 -0.133 0.000 0.858 101 N CB 0.129 38.508 38.487 -0.180 0.000 0.991 101 N HN 0.280 nan 8.380 nan 0.000 0.427 102 V N 1.336 121.146 119.914 -0.173 0.000 3.007 102 V HA 0.422 4.545 4.120 0.004 0.000 0.311 102 V C -0.387 175.631 176.094 -0.127 0.000 1.120 102 V CA -0.755 61.448 62.300 -0.162 0.000 0.980 102 V CB 3.142 34.826 31.823 -0.233 0.000 1.033 102 V HN -0.006 nan 8.190 nan 0.000 0.429 103 L N 2.833 123.998 121.223 -0.097 0.000 2.329 103 L HA 0.700 5.042 4.340 0.004 0.000 0.279 103 L C -1.034 175.792 176.870 -0.073 0.000 1.014 103 L CA -0.780 54.015 54.840 -0.076 0.000 0.814 103 L CB 2.117 44.133 42.059 -0.071 0.000 1.257 103 L HN 0.404 nan 8.230 nan 0.000 0.424 104 V N 2.403 122.283 119.914 -0.057 0.000 2.444 104 V HA 0.506 4.628 4.120 0.004 0.000 0.294 104 V C 0.253 176.323 176.094 -0.040 0.000 1.022 104 V CA -0.682 61.592 62.300 -0.044 0.000 0.850 104 V CB 1.604 33.412 31.823 -0.025 0.000 0.992 104 V HN 0.854 nan 8.190 nan 0.000 0.426 105 A N 4.733 127.521 122.820 -0.053 0.000 2.328 105 A HA 0.762 5.084 4.320 0.004 0.000 0.284 105 A C -0.461 177.111 177.584 -0.020 0.000 1.160 105 A CA -0.377 51.630 52.037 -0.049 0.000 0.818 105 A CB 0.941 19.884 19.000 -0.094 0.000 1.087 105 A HN 0.729 nan 8.150 nan 0.000 0.504 106 V N 3.177 123.088 119.914 -0.006 0.000 2.349 106 V HA 0.652 4.774 4.120 0.004 0.000 0.284 106 V C 0.793 176.896 176.094 0.014 0.000 1.014 106 V CA 0.683 62.987 62.300 0.008 0.000 0.826 106 V CB 0.116 31.946 31.823 0.012 0.000 1.009 106 V HN 2.028 nan 8.190 nan 0.000 0.431 107 G N 4.728 113.540 108.800 0.021 0.000 2.693 107 G HA2 0.069 4.031 3.960 0.004 0.000 0.226 107 G HA3 0.069 4.031 3.960 0.004 0.000 0.226 107 G C -0.952 173.967 174.900 0.032 0.000 1.354 107 G CA 0.295 45.412 45.100 0.028 0.000 0.873 107 G HN 1.278 nan 8.290 nan 0.000 0.562 108 M N -0.766 118.859 119.600 0.042 0.000 2.605 108 M HA 0.712 5.194 4.480 0.004 0.000 0.281 108 M C -0.181 176.151 176.300 0.054 0.000 1.166 108 M CA 0.960 56.295 55.300 0.060 0.000 0.875 108 M CB 1.476 34.135 32.600 0.098 0.000 1.732 108 M HN 2.735 nan 8.290 nan 0.000 0.504 109 G N 2.675 111.512 108.800 0.061 0.000 2.356 109 G HA2 0.492 4.454 3.960 0.004 0.000 0.294 109 G HA3 0.492 4.454 3.960 0.004 0.000 0.294 109 G C -3.115 171.819 174.900 0.056 0.000 1.423 109 G CA -0.657 44.471 45.100 0.047 0.000 0.806 109 G HN 0.476 nan 8.290 nan 0.000 0.527 110 P HA -0.085 nan 4.420 nan 0.000 0.215 110 P C 2.134 179.465 177.300 0.052 0.000 1.163 110 P CA 2.352 65.478 63.100 0.044 0.000 0.894 110 P CB 0.026 31.741 31.700 0.026 0.000 0.791 111 G N -1.265 107.558 108.800 0.038 0.000 2.440 111 G HA2 -0.266 3.697 3.960 0.004 0.000 0.218 111 G HA3 -0.266 3.697 3.960 0.004 0.000 0.218 111 G C 1.458 176.379 174.900 0.034 0.000 1.154 111 G CA 1.728 46.848 45.100 0.033 0.000 0.767 111 G HN 0.215 nan 8.290 nan 0.000 0.552 112 T N 1.678 116.252 114.554 0.033 0.000 2.777 112 T HA 0.059 4.411 4.350 0.004 0.000 0.266 112 T C 2.829 177.543 174.700 0.023 0.000 1.040 112 T CA 1.455 63.564 62.100 0.016 0.000 1.141 112 T CB -0.419 68.457 68.868 0.014 0.000 0.868 112 T HN 0.385 nan 8.240 nan 0.000 0.444 113 A N 1.716 124.601 122.820 0.107 0.000 1.892 113 A HA 0.036 4.358 4.320 0.004 0.000 0.218 113 A C 2.671 180.392 177.584 0.229 0.000 1.188 113 A CA 2.049 54.249 52.037 0.273 0.000 0.631 113 A CB -1.224 17.964 19.000 0.314 0.000 0.822 113 A HN 0.523 nan 8.150 nan 0.000 0.447 114 A N -0.558 122.344 122.820 0.137 0.000 1.902 114 A HA -0.164 4.158 4.320 0.004 0.000 0.217 114 A C 1.973 179.599 177.584 0.071 0.000 1.181 114 A CA 1.689 53.790 52.037 0.107 0.000 0.623 114 A CB -0.434 18.608 19.000 0.070 0.000 0.818 114 A HN 0.522 nan 8.150 nan 0.000 0.443 115 E N -0.174 120.044 120.200 0.031 0.000 2.107 115 E HA -0.086 4.267 4.350 0.004 0.000 0.191 115 E C 2.208 178.786 176.600 -0.037 0.000 0.982 115 E CA 1.150 57.549 56.400 -0.002 0.000 0.809 115 E CB -0.492 29.199 29.700 -0.014 0.000 0.756 115 E HN 0.404 nan 8.360 nan 0.000 0.459 116 V N 1.896 121.752 119.914 -0.097 0.000 2.287 116 V HA -0.286 3.836 4.120 0.004 0.000 0.248 116 V C 2.513 178.557 176.094 -0.084 0.000 1.053 116 V CA 1.962 64.126 62.300 -0.227 0.000 1.027 116 V CB -0.904 30.523 31.823 -0.661 0.000 0.646 116 V HN 0.250 nan 8.190 nan 0.000 0.447 117 A N -0.374 122.502 122.820 0.093 0.000 1.877 117 A HA -0.173 4.150 4.320 0.004 0.000 0.216 117 A C 2.226 179.859 177.584 0.083 0.000 1.186 117 A CA 1.870 54.021 52.037 0.190 0.000 0.620 117 A CB -0.584 18.580 19.000 0.273 0.000 0.822 117 A HN 0.499 nan 8.150 nan 0.000 0.443 118 L N -0.986 120.270 121.223 0.055 0.000 2.083 118 L HA -0.207 4.136 4.340 0.004 0.000 0.209 118 L C 3.054 179.930 176.870 0.009 0.000 1.083 118 L CA 1.053 55.911 54.840 0.030 0.000 0.752 118 L CB -0.507 41.566 42.059 0.023 0.000 0.899 118 L HN 0.480 nan 8.230 nan 0.000 0.433 119 A N -0.066 122.751 122.820 -0.006 0.000 1.929 119 A HA -0.093 4.229 4.320 0.004 0.000 0.216 119 A C 2.217 179.792 177.584 -0.015 0.000 1.176 119 A CA 0.960 52.984 52.037 -0.020 0.000 0.628 119 A CB -0.471 18.504 19.000 -0.042 0.000 0.816 119 A HN 0.326 nan 8.150 nan 0.000 0.444 120 L N -0.506 120.713 121.223 -0.007 0.000 2.046 120 L HA -0.192 4.151 4.340 0.004 0.000 0.208 120 L C 2.612 179.484 176.870 0.003 0.000 1.077 120 L CA 1.891 56.732 54.840 0.001 0.000 0.747 120 L CB -0.431 41.642 42.059 0.022 0.000 0.896 120 L HN 0.431 nan 8.230 nan 0.000 0.432 121 K N 0.588 120.996 120.400 0.013 0.000 2.103 121 K HA -0.181 4.141 4.320 0.004 0.000 0.207 121 K C 1.869 178.470 176.600 0.002 0.000 1.048 121 K CA 1.384 57.677 56.287 0.010 0.000 0.930 121 K CB -0.064 32.447 32.500 0.019 0.000 0.716 121 K HN 0.297 nan 8.250 nan 0.000 0.444 122 A N 0.950 123.770 122.820 -0.001 0.000 2.235 122 A HA -0.006 4.316 4.320 0.004 0.000 0.208 122 A C -0.038 177.541 177.584 -0.010 0.000 1.172 122 A CA 0.490 52.523 52.037 -0.006 0.000 0.786 122 A CB -0.051 18.944 19.000 -0.009 0.000 0.804 122 A HN 0.331 nan 8.150 nan 0.000 0.479 123 K N -0.642 119.753 120.400 -0.009 0.000 3.117 123 K HA -0.155 4.167 4.320 0.004 0.000 0.269 123 K C -0.656 175.937 176.600 -0.012 0.000 1.098 123 K CA 1.147 57.428 56.287 -0.010 0.000 0.785 123 K CB -1.941 30.553 32.500 -0.010 0.000 1.242 123 K HN 0.719 nan 8.250 nan 0.000 0.491 124 K N 0.834 121.225 120.400 -0.015 0.000 2.123 124 K HA 0.386 4.709 4.320 0.004 0.000 0.259 124 K C -2.293 174.300 176.600 -0.011 0.000 0.960 124 K CA -2.014 54.260 56.287 -0.022 0.000 0.872 124 K CB 1.494 33.974 32.500 -0.032 0.000 1.079 124 K HN -0.140 nan 8.250 nan 0.000 0.440 125 P HA 0.177 nan 4.420 nan 0.000 0.278 125 P C -0.907 176.403 177.300 0.017 0.000 1.238 125 P CA -0.448 62.682 63.100 0.049 0.000 0.794 125 P CB 0.993 32.735 31.700 0.070 0.000 0.955 126 V N 3.071 123.025 119.914 0.067 0.000 2.709 126 V HA 0.303 4.425 4.120 0.004 0.000 0.308 126 V C -0.068 176.066 176.094 0.067 0.000 1.062 126 V CA -0.785 61.516 62.300 0.001 0.000 0.901 126 V CB 2.463 34.241 31.823 -0.076 0.000 1.003 126 V HN 0.246 nan 8.190 nan 0.000 0.425 127 V N 5.709 125.627 119.914 0.006 0.000 2.435 127 V HA 0.499 4.622 4.120 0.004 0.000 0.290 127 V C -0.266 175.824 176.094 -0.005 0.000 1.030 127 V CA -0.538 61.777 62.300 0.025 0.000 0.881 127 V CB 1.718 33.529 31.823 -0.020 0.000 0.983 127 V HN 0.619 nan 8.190 nan 0.000 0.445 128 L N 5.869 127.101 121.223 0.014 0.000 2.276 128 L HA 0.576 4.919 4.340 0.004 0.000 0.286 128 L C -0.828 176.056 176.870 0.023 0.000 1.024 128 L CA -0.439 54.403 54.840 0.003 0.000 0.826 128 L CB 1.490 43.564 42.059 0.025 0.000 1.211 128 L HN 0.468 nan 8.230 nan 0.000 0.422 129 L N 3.070 124.302 121.223 0.015 0.000 2.385 129 L HA 0.734 5.076 4.340 0.004 0.000 0.273 129 L C 0.710 177.595 176.870 0.024 0.000 0.990 129 L CA 0.343 55.196 54.840 0.022 0.000 0.821 129 L CB 1.841 43.910 42.059 0.017 0.000 1.279 129 L HN 0.709 nan 8.230 nan 0.000 0.412 130 G N 1.897 110.714 108.800 0.029 0.000 2.153 130 G HA2 -0.290 3.672 3.960 0.004 0.000 0.252 130 G HA3 -0.290 3.672 3.960 0.004 0.000 0.252 130 G C 0.285 175.208 174.900 0.037 0.000 0.994 130 G CA 0.677 45.794 45.100 0.030 0.000 0.698 130 G HN 1.040 nan 8.290 nan 0.000 0.521 131 T N -2.815 111.767 114.554 0.047 0.000 2.897 131 T HA 0.722 5.074 4.350 0.004 0.000 0.278 131 T C 0.084 174.824 174.700 0.067 0.000 0.981 131 T CA -0.566 61.574 62.100 0.066 0.000 0.973 131 T CB 2.154 71.078 68.868 0.093 0.000 1.092 131 T HN 0.150 nan 8.240 nan 0.000 0.543 132 Q N 0.445 120.290 119.800 0.075 0.000 2.193 132 Q HA 0.332 4.675 4.340 0.004 0.000 0.246 132 Q C -1.698 174.344 176.000 0.069 0.000 0.959 132 Q CA -2.463 53.376 55.803 0.059 0.000 0.904 132 Q CB 1.143 29.909 28.738 0.045 0.000 1.238 132 Q HN 0.392 nan 8.270 nan 0.000 0.469 133 P HA -0.239 nan 4.420 nan 0.000 0.220 133 P C 0.515 177.850 177.300 0.059 0.000 1.155 133 P CA 1.697 64.828 63.100 0.051 0.000 0.880 133 P CB 0.427 32.147 31.700 0.034 0.000 0.790 134 E N -0.549 119.680 120.200 0.048 0.000 2.051 134 E HA -0.134 4.219 4.350 0.004 0.000 0.192 134 E C 2.184 178.825 176.600 0.068 0.000 0.991 134 E CA 1.620 58.041 56.400 0.035 0.000 0.799 134 E CB -1.314 28.385 29.700 -0.002 0.000 0.748 134 E HN 0.194 nan 8.360 nan 0.000 0.449 135 A N 1.086 123.974 122.820 0.114 0.000 1.877 135 A HA -0.251 4.071 4.320 0.004 0.000 0.216 135 A C 2.042 179.822 177.584 0.327 0.000 1.186 135 A CA 1.758 53.942 52.037 0.244 0.000 0.620 135 A CB -0.586 18.609 19.000 0.326 0.000 0.822 135 A HN 0.230 nan 8.150 nan 0.000 0.443 136 E N -0.106 120.226 120.200 0.221 0.000 2.085 136 E HA -0.207 4.145 4.350 0.004 0.000 0.194 136 E C 2.101 178.784 176.600 0.137 0.000 0.994 136 E CA 1.499 58.009 56.400 0.182 0.000 0.801 136 E CB -0.129 29.636 29.700 0.109 0.000 0.743 136 E HN 0.557 nan 8.360 nan 0.000 0.453 137 K N 0.100 120.561 120.400 0.102 0.000 2.031 137 K HA -0.113 4.210 4.320 0.004 0.000 0.205 137 K C 2.110 178.734 176.600 0.040 0.000 1.049 137 K CA 0.842 57.165 56.287 0.061 0.000 0.939 137 K CB -0.324 32.209 32.500 0.055 0.000 0.717 137 K HN 0.074 nan 8.250 nan 0.000 0.438 138 F N 1.449 121.327 119.950 -0.120 0.000 2.095 138 F HA -0.205 4.325 4.527 0.005 0.000 0.298 138 F C 1.872 177.515 175.800 -0.261 0.000 1.104 138 F CA 1.496 59.345 58.000 -0.252 0.000 1.232 138 F CB -0.475 38.258 39.000 -0.446 0.000 0.987 138 F HN -0.112 nan 8.300 nan 0.000 0.475 139 F N -0.284 119.606 119.950 -0.100 0.000 2.206 139 F HA -0.144 4.385 4.527 0.004 0.000 0.298 139 F C 2.491 178.171 175.800 -0.200 0.000 1.090 139 F CA 1.566 59.443 58.000 -0.206 0.000 1.323 139 F CB -1.120 37.860 39.000 -0.032 0.000 1.028 139 F HN -0.170 nan 8.300 nan 0.000 0.492 140 T N -0.668 113.900 114.554 0.023 0.000 2.788 140 T HA -0.212 4.140 4.350 0.004 0.000 0.268 140 T C 2.274 176.918 174.700 -0.093 0.000 1.044 140 T CA 1.643 63.723 62.100 -0.034 0.000 1.139 140 T CB -0.529 68.330 68.868 -0.016 0.000 0.867 140 T HN 0.395 nan 8.240 nan 0.000 0.454 141 S N 1.673 117.288 115.700 -0.142 0.000 2.399 141 S HA -0.033 4.440 4.470 0.004 0.000 0.231 141 S C 2.075 176.542 174.600 -0.222 0.000 1.022 141 S CA 0.826 58.925 58.200 -0.168 0.000 0.983 141 S CB -0.775 62.327 63.200 -0.163 0.000 0.803 141 S HN 0.480 nan 8.310 nan 0.000 0.480 142 L N 0.612 121.639 121.223 -0.326 0.000 2.093 142 L HA 0.133 4.475 4.340 0.004 0.000 0.208 142 L C 0.703 177.496 176.870 -0.127 0.000 1.085 142 L CA 1.213 55.898 54.840 -0.260 0.000 0.755 142 L CB -0.228 41.657 42.059 -0.291 0.000 0.904 142 L HN 0.393 nan 8.230 nan 0.000 0.435 143 D N -1.536 118.806 120.400 -0.097 0.000 2.362 143 D HA 0.182 4.824 4.640 0.004 0.000 0.228 143 D C 0.406 176.661 176.300 -0.076 0.000 1.326 143 D CA 0.214 54.173 54.000 -0.069 0.000 0.927 143 D CB 1.308 42.079 40.800 -0.048 0.000 1.501 143 D HN 0.003 nan 8.370 nan 0.000 0.519 144 A N 1.753 124.525 122.820 -0.079 0.000 2.019 144 A HA 0.039 4.361 4.320 0.004 0.000 0.219 144 A C 1.975 179.484 177.584 -0.125 0.000 1.164 144 A CA 1.877 53.859 52.037 -0.092 0.000 0.644 144 A CB -0.248 18.709 19.000 -0.072 0.000 0.805 144 A HN 0.516 nan 8.150 nan 0.000 0.449 145 G N -0.912 107.829 108.800 -0.099 0.000 2.534 145 G HA2 0.056 4.018 3.960 0.004 0.000 0.217 145 G HA3 0.056 4.018 3.960 0.004 0.000 0.217 145 G C 1.301 176.130 174.900 -0.118 0.000 1.128 145 G CA 0.845 45.888 45.100 -0.096 0.000 0.784 145 G HN 0.453 nan 8.290 nan 0.000 0.542 146 L N 0.059 121.212 121.223 -0.116 0.000 2.609 146 L HA 0.267 4.610 4.340 0.004 0.000 0.230 146 L C 0.038 176.847 176.870 -0.102 0.000 1.087 146 L CA -0.086 54.719 54.840 -0.059 0.000 0.874 146 L CB 0.845 42.894 42.059 -0.018 0.000 1.114 146 L HN -0.101 nan 8.230 nan 0.000 0.488 147 V N -0.245 119.537 119.914 -0.220 0.000 2.427 147 V HA 0.264 4.387 4.120 0.004 0.000 0.286 147 V C -0.965 174.913 176.094 -0.361 0.000 1.034 147 V CA -0.499 61.705 62.300 -0.160 0.000 0.893 147 V CB 1.153 32.944 31.823 -0.053 0.000 0.982 147 V HN 0.177 nan 8.190 nan 0.000 0.452 148 H N 2.085 121.146 119.070 -0.015 0.000 2.658 148 H HA 0.576 5.134 4.556 0.004 0.000 0.337 148 H C -0.621 174.705 175.328 -0.004 0.000 1.009 148 H CA -0.573 55.469 56.048 -0.011 0.000 1.231 148 H CB 1.814 31.563 29.762 -0.023 0.000 1.508 148 H HN 0.434 nan 8.280 nan 0.000 0.517 149 V N 2.358 122.327 119.914 0.091 0.000 2.465 149 V HA 0.658 4.781 4.120 0.004 0.000 0.279 149 V C 0.238 176.373 176.094 0.068 0.000 1.045 149 V CA -0.533 61.809 62.300 0.069 0.000 0.938 149 V CB 1.133 32.987 31.823 0.052 0.000 0.986 149 V HN 0.944 nan 8.190 nan 0.000 0.467 150 A N 3.569 126.422 122.820 0.054 0.000 2.355 150 A HA 0.790 5.112 4.320 0.004 0.000 0.317 150 A C 0.848 178.453 177.584 0.035 0.000 1.094 150 A CA 0.037 52.099 52.037 0.042 0.000 0.764 150 A CB 1.717 20.737 19.000 0.033 0.000 1.230 150 A HN 1.111 nan 8.150 nan 0.000 0.448 151 A N 1.718 124.557 122.820 0.031 0.000 2.014 151 A HA 0.336 4.659 4.320 0.004 0.000 0.218 151 A C 0.583 178.182 177.584 0.025 0.000 1.163 151 A CA 1.906 53.959 52.037 0.027 0.000 0.652 151 A CB -0.389 18.626 19.000 0.025 0.000 0.808 151 A HN 1.009 nan 8.150 nan 0.000 0.449 152 D N -4.833 115.581 120.400 0.024 0.000 2.713 152 D HA 0.277 4.919 4.640 0.004 0.000 0.306 152 D C 0.395 176.709 176.300 0.023 0.000 1.299 152 D CA -0.097 53.916 54.000 0.022 0.000 0.823 152 D CB 0.441 41.253 40.800 0.020 0.000 1.353 152 D HN -0.162 nan 8.370 nan 0.000 0.447 153 V N 0.311 120.238 119.914 0.023 0.000 2.287 153 V HA -0.198 3.925 4.120 0.004 0.000 0.248 153 V C 2.581 178.693 176.094 0.029 0.000 1.053 153 V CA 2.901 65.216 62.300 0.026 0.000 1.027 153 V CB -1.235 30.603 31.823 0.026 0.000 0.646 153 V HN 0.789 nan 8.190 nan 0.000 0.447 154 A N 0.587 123.424 122.820 0.029 0.000 1.883 154 A HA -0.160 4.163 4.320 0.004 0.000 0.217 154 A C 2.454 180.054 177.584 0.028 0.000 1.186 154 A CA 2.235 54.292 52.037 0.032 0.000 0.624 154 A CB -1.392 17.625 19.000 0.029 0.000 0.822 154 A HN 0.542 nan 8.150 nan 0.000 0.444 155 G N -0.613 108.201 108.800 0.024 0.000 2.446 155 G HA2 -0.037 3.925 3.960 0.004 0.000 0.217 155 G HA3 -0.037 3.925 3.960 0.004 0.000 0.217 155 G C 1.800 176.708 174.900 0.014 0.000 1.168 155 G CA 1.723 46.836 45.100 0.022 0.000 0.771 155 G HN 0.882 nan 8.290 nan 0.000 0.551 156 A N 0.873 123.703 122.820 0.015 0.000 1.892 156 A HA -0.057 4.265 4.320 0.004 0.000 0.218 156 A C 2.350 179.933 177.584 -0.002 0.000 1.188 156 A CA 1.625 53.665 52.037 0.005 0.000 0.631 156 A CB -0.337 18.671 19.000 0.013 0.000 0.822 156 A HN 0.296 nan 8.150 nan 0.000 0.447 157 I N -0.287 120.296 120.570 0.021 0.000 2.394 157 I HA -0.190 3.983 4.170 0.004 0.000 0.251 157 I C 2.889 179.015 176.117 0.016 0.000 1.136 157 I CA 1.277 62.599 61.300 0.037 0.000 1.425 157 I CB -1.544 36.460 38.000 0.007 0.000 1.079 157 I HN 0.378 nan 8.210 nan 0.000 0.425 158 A N 0.961 123.786 122.820 0.007 0.000 1.877 158 A HA -0.117 4.206 4.320 0.004 0.000 0.216 158 A C 2.607 180.172 177.584 -0.032 0.000 1.186 158 A CA 1.884 53.925 52.037 0.006 0.000 0.620 158 A CB -0.784 18.226 19.000 0.015 0.000 0.822 158 A HN 0.386 nan 8.150 nan 0.000 0.443 159 A N -0.486 122.295 122.820 -0.064 0.000 1.892 159 A HA -0.074 4.248 4.320 0.004 0.000 0.218 159 A C 2.262 179.710 177.584 -0.226 0.000 1.188 159 A CA 2.054 53.995 52.037 -0.159 0.000 0.631 159 A CB -1.048 17.848 19.000 -0.174 0.000 0.822 159 A HN 0.419 nan 8.150 nan 0.000 0.447 160 V N 0.037 119.835 119.914 -0.192 0.000 2.261 160 V HA -0.266 3.856 4.120 0.004 0.000 0.246 160 V C 2.518 178.438 176.094 -0.290 0.000 1.047 160 V CA 2.318 64.439 62.300 -0.298 0.000 1.015 160 V CB -0.678 30.924 31.823 -0.368 0.000 0.642 160 V HN 0.600 nan 8.190 nan 0.000 0.446 161 K N -0.177 120.164 120.400 -0.098 0.000 2.044 161 K HA -0.315 4.008 4.320 0.004 0.000 0.210 161 K C 2.357 178.942 176.600 -0.025 0.000 1.049 161 K CA 2.389 58.704 56.287 0.047 0.000 0.927 161 K CB -0.220 32.367 32.500 0.144 0.000 0.713 161 K HN 0.629 nan 8.250 nan 0.000 0.443 162 Q N 0.674 120.442 119.800 -0.053 0.000 2.050 162 Q HA -0.181 4.162 4.340 0.004 0.000 0.202 162 Q C 2.180 178.127 176.000 -0.087 0.000 0.980 162 Q CA 1.463 57.234 55.803 -0.053 0.000 0.840 162 Q CB -0.174 28.532 28.738 -0.054 0.000 0.898 162 Q HN 0.338 nan 8.270 nan 0.000 0.424 163 L N 0.592 121.721 121.223 -0.157 0.000 2.046 163 L HA -0.205 4.137 4.340 0.004 0.000 0.208 163 L C 2.564 179.349 176.870 -0.142 0.000 1.077 163 L CA 0.929 55.672 54.840 -0.162 0.000 0.747 163 L CB -0.414 41.501 42.059 -0.240 0.000 0.896 163 L HN 0.308 nan 8.230 nan 0.000 0.432 164 L N -0.492 120.623 121.223 -0.179 0.000 2.083 164 L HA -0.190 4.152 4.340 0.004 0.000 0.209 164 L C 2.869 179.696 176.870 -0.071 0.000 1.083 164 L CA 1.071 55.816 54.840 -0.158 0.000 0.752 164 L CB -0.782 41.140 42.059 -0.229 0.000 0.899 164 L HN 0.263 nan 8.230 nan 0.000 0.433 165 A N 0.141 122.937 122.820 -0.039 0.000 1.972 165 A HA -0.195 4.127 4.320 0.004 0.000 0.219 165 A C 2.258 179.834 177.584 -0.014 0.000 1.169 165 A CA 1.464 53.496 52.037 -0.007 0.000 0.635 165 A CB -0.290 18.715 19.000 0.009 0.000 0.810 165 A HN 0.342 nan 8.150 nan 0.000 0.446 166 K N -0.925 119.458 120.400 -0.027 0.000 2.366 166 K HA 0.168 4.490 4.320 0.004 0.000 0.198 166 K C 1.021 177.607 176.600 -0.023 0.000 1.044 166 K CA 0.678 56.953 56.287 -0.020 0.000 0.973 166 K CB -0.654 31.834 32.500 -0.021 0.000 0.767 166 K HN 0.496 nan 8.250 nan 0.000 0.475 167 L N 0.000 121.202 121.223 -0.034 0.000 2.949 167 L HA 0.000 4.343 4.340 0.004 0.000 0.249 167 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 167 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502