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 2iz5_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKPIIGVMGP GKADTAENQL VMANELGKQI ATHGWILLTG GRSLGVMHEA DATA SEQUENCE MKGAKEAGGT TIGVLPGPXX SEISDAVDIP IVTGLGSARD NINALSSNVL DATA SEQUENCE VAVGMGPGTA AEVALALKAK KPVVLLGTQP EAEKFFTSLD AGLVHVAADV DATA SEQUENCE AGAIAAVKQL LAK 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 0.000 176.325 176.300 0.041 0.000 0.893 4 R CA 0.000 56.115 56.100 0.026 0.000 0.921 4 R CB 0.000 30.309 30.300 0.015 0.000 0.687 5 K N 4.018 124.450 120.400 0.052 0.000 2.447 5 K HA 0.146 4.466 4.320 0.001 0.000 0.281 5 K C -2.178 174.468 176.600 0.076 0.000 1.031 5 K CA -1.200 55.140 56.287 0.088 0.000 1.019 5 K CB 0.596 33.149 32.500 0.089 0.000 0.918 5 K HN 0.304 nan 8.250 nan 0.000 0.476 6 P HA 0.061 nan 4.420 nan 0.000 0.269 6 P C -0.479 176.816 177.300 -0.008 0.000 1.209 6 P CA 0.205 63.290 63.100 -0.024 0.000 0.776 6 P CB 0.470 32.061 31.700 -0.181 0.000 0.876 7 I N 3.393 123.925 120.570 -0.063 0.000 2.378 7 I HA 0.340 4.510 4.170 0.001 0.000 0.291 7 I C -0.171 175.883 176.117 -0.105 0.000 0.992 7 I CA -0.721 60.556 61.300 -0.039 0.000 1.154 7 I CB 1.188 39.173 38.000 -0.024 0.000 1.315 7 I HN 0.044 nan 8.210 nan 0.000 0.448 8 I N 5.113 125.638 120.570 -0.074 0.000 2.362 8 I HA 0.374 4.544 4.170 0.001 0.000 0.289 8 I C 0.644 176.732 176.117 -0.049 0.000 0.994 8 I CA -0.404 60.829 61.300 -0.111 0.000 1.158 8 I CB 1.257 39.196 38.000 -0.103 0.000 1.315 8 I HN 0.591 nan 8.210 nan 0.000 0.451 9 G N 5.780 114.541 108.800 -0.064 0.000 2.353 9 G HA2 0.526 4.486 3.960 0.001 0.000 0.284 9 G HA3 0.526 4.486 3.960 0.001 0.000 0.284 9 G C -0.631 174.247 174.900 -0.037 0.000 1.172 9 G CA -0.210 44.865 45.100 -0.042 0.000 0.854 9 G HN 0.348 nan 8.290 nan 0.000 0.485 10 V N 3.268 123.172 119.914 -0.018 0.000 2.604 10 V HA 0.642 4.762 4.120 0.001 0.000 0.305 10 V C -0.120 175.968 176.094 -0.009 0.000 1.043 10 V CA -0.524 61.769 62.300 -0.012 0.000 0.888 10 V CB 1.702 33.528 31.823 0.004 0.000 0.995 10 V HN 0.812 nan 8.190 nan 0.000 0.429 11 M N 3.476 123.068 119.600 -0.014 0.000 2.386 11 M HA 0.823 5.303 4.480 0.001 0.000 0.293 11 M C -0.008 176.289 176.300 -0.004 0.000 1.120 11 M CA -0.032 55.261 55.300 -0.012 0.000 0.909 11 M CB 2.527 35.109 32.600 -0.030 0.000 1.661 11 M HN 0.782 nan 8.290 nan 0.000 0.452 12 G N 0.978 109.783 108.800 0.008 0.000 2.682 12 G HA2 0.695 4.655 3.960 0.001 0.000 0.290 12 G HA3 0.695 4.655 3.960 0.001 0.000 0.290 12 G C -2.755 172.158 174.900 0.021 0.000 1.425 12 G CA -1.033 44.076 45.100 0.016 0.000 0.807 12 G HN 0.426 nan 8.290 nan 0.000 0.482 13 P HA 0.122 nan 4.420 nan 0.000 0.219 13 P C 1.185 178.500 177.300 0.025 0.000 1.150 13 P CA 1.993 65.110 63.100 0.028 0.000 0.814 13 P CB 0.607 32.326 31.700 0.031 0.000 0.787 14 G N -0.744 108.071 108.800 0.025 0.000 2.113 14 G HA2 -0.070 3.890 3.960 0.001 0.000 0.082 14 G HA3 -0.070 3.890 3.960 0.001 0.000 0.082 14 G C 0.394 175.307 174.900 0.023 0.000 1.155 14 G CA 0.204 45.317 45.100 0.022 0.000 1.241 14 G HN 0.123 nan 8.290 nan 0.000 0.453 15 K N -1.108 119.304 120.400 0.019 0.000 2.868 15 K HA 0.446 4.766 4.320 0.001 0.000 0.197 15 K C 1.927 178.538 176.600 0.017 0.000 1.543 15 K CA 0.577 56.875 56.287 0.019 0.000 1.212 15 K CB 0.943 33.452 32.500 0.015 0.000 1.840 15 K HN 0.596 nan 8.250 nan 0.000 0.571 16 A N 1.196 124.025 122.820 0.014 0.000 2.307 16 A HA 0.019 4.340 4.320 0.001 0.000 0.218 16 A C 0.918 178.511 177.584 0.015 0.000 1.228 16 A CA 0.618 52.663 52.037 0.013 0.000 0.857 16 A CB 0.047 19.053 19.000 0.010 0.000 0.897 16 A HN 0.156 nan 8.150 nan 0.000 0.495 17 D N 0.147 120.557 120.400 0.017 0.000 2.368 17 D HA 0.079 4.719 4.640 0.001 0.000 0.218 17 D C -0.508 175.806 176.300 0.023 0.000 1.112 17 D CA 0.540 54.552 54.000 0.020 0.000 0.834 17 D CB 0.321 41.134 40.800 0.021 0.000 0.953 17 D HN 0.228 nan 8.370 nan 0.000 0.505 18 T N 0.183 114.750 114.554 0.022 0.000 2.841 18 T HA 0.673 5.024 4.350 0.001 0.000 0.283 18 T C -0.297 174.416 174.700 0.022 0.000 1.000 18 T CA -0.640 61.474 62.100 0.024 0.000 0.977 18 T CB 2.124 71.008 68.868 0.027 0.000 0.979 18 T HN 0.043 nan 8.240 nan 0.000 0.446 19 A N 1.610 124.443 122.820 0.021 0.000 2.299 19 A HA 0.603 4.923 4.320 0.001 0.000 0.332 19 A C 1.046 178.642 177.584 0.019 0.000 1.131 19 A CA -0.664 51.385 52.037 0.019 0.000 0.844 19 A CB 0.675 19.686 19.000 0.018 0.000 1.251 19 A HN 0.922 nan 8.150 nan 0.000 0.486 20 E N 0.624 120.834 120.200 0.017 0.000 2.153 20 E HA -0.205 4.145 4.350 0.001 0.000 0.194 20 E C 1.622 178.231 176.600 0.015 0.000 0.988 20 E CA 1.363 57.773 56.400 0.016 0.000 0.811 20 E CB -0.102 29.607 29.700 0.015 0.000 0.746 20 E HN 0.821 nan 8.360 nan 0.000 0.466 21 N N 0.839 119.548 118.700 0.015 0.000 2.223 21 N HA -0.253 4.488 4.740 0.001 0.000 0.185 21 N C 1.595 177.114 175.510 0.015 0.000 1.016 21 N CA 1.122 54.181 53.050 0.014 0.000 0.863 21 N CB -0.170 38.326 38.487 0.015 0.000 0.983 21 N HN 0.292 nan 8.380 nan 0.000 0.429 22 Q N 0.515 120.325 119.800 0.018 0.000 2.083 22 Q HA 0.082 4.422 4.340 0.001 0.000 0.198 22 Q C 2.477 178.487 176.000 0.018 0.000 0.969 22 Q CA 0.923 56.737 55.803 0.019 0.000 0.838 22 Q CB -0.020 28.731 28.738 0.022 0.000 0.900 22 Q HN 0.400 nan 8.270 nan 0.000 0.436 23 L N -0.029 121.205 121.223 0.018 0.000 2.079 23 L HA -0.192 4.149 4.340 0.001 0.000 0.210 23 L C 2.317 179.191 176.870 0.008 0.000 1.081 23 L CA 0.826 55.676 54.840 0.016 0.000 0.752 23 L CB -0.531 41.540 42.059 0.021 0.000 0.896 23 L HN 0.091 nan 8.230 nan 0.000 0.433 24 V N -0.644 119.275 119.914 0.008 0.000 2.323 24 V HA -0.264 3.856 4.120 0.001 0.000 0.244 24 V C 2.480 178.577 176.094 0.005 0.000 1.041 24 V CA 1.681 63.984 62.300 0.005 0.000 1.025 24 V CB -0.379 31.448 31.823 0.007 0.000 0.656 24 V HN 0.367 nan 8.190 nan 0.000 0.451 25 M N -0.148 119.458 119.600 0.009 0.000 2.195 25 M HA -0.212 4.268 4.480 0.001 0.000 0.260 25 M C 2.279 178.586 176.300 0.010 0.000 1.066 25 M CA 2.111 57.418 55.300 0.011 0.000 1.089 25 M CB -0.509 32.100 32.600 0.014 0.000 1.377 25 M HN 0.457 nan 8.290 nan 0.000 0.411 26 A N 0.194 123.019 122.820 0.008 0.000 1.872 26 A HA -0.162 4.159 4.320 0.001 0.000 0.214 26 A C 1.917 179.500 177.584 -0.001 0.000 1.187 26 A CA 1.651 53.692 52.037 0.007 0.000 0.614 26 A CB -0.982 18.023 19.000 0.009 0.000 0.826 26 A HN 0.564 nan 8.150 nan 0.000 0.442 27 N N -0.415 118.278 118.700 -0.010 0.000 2.069 27 N HA -0.192 4.548 4.740 0.001 0.000 0.191 27 N C 1.593 177.099 175.510 -0.007 0.000 1.031 27 N CA 1.648 54.686 53.050 -0.021 0.000 0.852 27 N CB -0.137 38.334 38.487 -0.028 0.000 1.018 27 N HN 0.442 nan 8.380 nan 0.000 0.423 28 E N 0.920 121.121 120.200 0.001 0.000 2.106 28 E HA -0.155 4.196 4.350 0.001 0.000 0.192 28 E C 2.084 178.695 176.600 0.018 0.000 0.984 28 E CA 0.320 56.724 56.400 0.008 0.000 0.806 28 E CB -0.370 29.336 29.700 0.009 0.000 0.750 28 E HN 0.329 nan 8.360 nan 0.000 0.458 29 L N 0.848 122.084 121.223 0.020 0.000 2.042 29 L HA -0.108 4.233 4.340 0.001 0.000 0.210 29 L C 2.190 179.086 176.870 0.044 0.000 1.076 29 L CA 2.288 57.147 54.840 0.032 0.000 0.749 29 L CB -0.786 41.289 42.059 0.027 0.000 0.893 29 L HN 0.128 nan 8.230 nan 0.000 0.432 30 G N -1.210 107.607 108.800 0.029 0.000 2.421 30 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 30 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 30 G C 1.608 176.526 174.900 0.030 0.000 1.143 30 G CA 0.635 45.754 45.100 0.032 0.000 0.784 30 G HN 0.418 nan 8.290 nan 0.000 0.541 31 K N 0.218 120.628 120.400 0.016 0.000 2.057 31 K HA -0.090 4.230 4.320 0.001 0.000 0.207 31 K C 2.654 179.267 176.600 0.021 0.000 1.049 31 K CA 1.276 57.568 56.287 0.009 0.000 0.931 31 K CB -0.170 32.330 32.500 0.001 0.000 0.714 31 K HN 0.345 nan 8.250 nan 0.000 0.440 32 Q N 0.623 120.451 119.800 0.046 0.000 2.083 32 Q HA -0.066 4.274 4.340 0.001 0.000 0.198 32 Q C 2.300 178.352 176.000 0.087 0.000 0.969 32 Q CA 1.019 56.874 55.803 0.087 0.000 0.838 32 Q CB -0.169 28.614 28.738 0.075 0.000 0.900 32 Q HN 0.345 nan 8.270 nan 0.000 0.436 33 I N 1.173 121.802 120.570 0.099 0.000 2.118 33 I HA -0.335 3.836 4.170 0.001 0.000 0.241 33 I C 2.507 178.651 176.117 0.045 0.000 1.070 33 I CA 1.360 62.781 61.300 0.202 0.000 1.327 33 I CB -0.485 37.678 38.000 0.271 0.000 1.034 33 I HN 0.148 nan 8.210 nan 0.000 0.405 34 A N 0.148 122.984 122.820 0.027 0.000 1.898 34 A HA -0.188 4.133 4.320 0.001 0.000 0.216 34 A C 2.361 179.883 177.584 -0.103 0.000 1.181 34 A CA 2.343 54.370 52.037 -0.018 0.000 0.620 34 A CB -1.108 17.890 19.000 -0.005 0.000 0.819 34 A HN 0.411 nan 8.150 nan 0.000 0.442 35 T N -0.538 113.951 114.554 -0.109 0.000 2.833 35 T HA -0.143 4.207 4.350 0.001 0.000 0.269 35 T C 1.373 175.845 174.700 -0.380 0.000 1.054 35 T CA 1.917 63.901 62.100 -0.193 0.000 1.135 35 T CB -0.430 68.339 68.868 -0.164 0.000 0.869 35 T HN 0.701 nan 8.240 nan 0.000 0.466 36 H N 0.064 118.777 119.070 -0.595 0.000 2.543 36 H HA 0.369 4.925 4.556 0.000 0.000 0.269 36 H C 1.667 176.426 175.328 -0.947 0.000 1.005 36 H CA 0.246 55.713 56.048 -0.968 0.000 1.146 36 H CB -0.369 28.285 29.762 -1.848 0.000 1.353 36 H HN 0.443 nan 8.280 nan 0.000 0.595 37 G N -0.793 107.735 108.800 -0.454 0.000 2.136 37 G HA2 -0.224 3.736 3.960 0.001 0.000 0.242 37 G HA3 -0.224 3.736 3.960 0.001 0.000 0.242 37 G C -0.337 174.543 174.900 -0.032 0.000 0.989 37 G CA -0.039 44.934 45.100 -0.213 0.000 0.682 37 G HN 0.187 nan 8.290 nan 0.000 0.522 38 W N -0.279 121.048 121.300 0.044 0.000 2.516 38 W HA 0.745 5.405 4.660 0.000 0.000 0.343 38 W C 0.545 177.072 176.519 0.012 0.000 1.094 38 W CA -2.282 55.076 57.345 0.023 0.000 1.250 38 W CB 0.472 29.941 29.460 0.016 0.000 1.308 38 W HN -0.010 nan 8.180 nan 0.000 0.588 39 I N 3.078 123.800 120.570 0.254 0.000 2.441 39 I HA 0.016 4.186 4.170 0.001 0.000 0.287 39 I C 0.022 176.214 176.117 0.124 0.000 1.049 39 I CA -0.721 60.661 61.300 0.137 0.000 1.381 39 I CB 0.625 38.676 38.000 0.084 0.000 1.409 39 I HN -0.044 nan 8.210 nan 0.000 0.523 40 L N 8.491 129.771 121.223 0.095 0.000 2.281 40 L HA 0.398 4.738 4.340 0.001 0.000 0.285 40 L C -0.814 176.081 176.870 0.042 0.000 1.074 40 L CA -0.298 54.584 54.840 0.069 0.000 0.817 40 L CB 1.036 43.133 42.059 0.063 0.000 1.168 40 L HN 0.393 nan 8.230 nan 0.000 0.434 41 L N 5.866 127.105 121.223 0.027 0.000 2.356 41 L HA 0.797 5.137 4.340 0.001 0.000 0.277 41 L C -0.469 176.408 176.870 0.011 0.000 0.996 41 L CA 0.323 55.172 54.840 0.015 0.000 0.822 41 L CB 1.213 43.275 42.059 0.005 0.000 1.256 41 L HN 0.785 nan 8.230 nan 0.000 0.413 42 T N 2.206 116.770 114.554 0.016 0.000 2.648 42 T HA 0.712 5.062 4.350 0.001 0.000 0.304 42 T C -0.470 174.242 174.700 0.020 0.000 1.312 42 T CA -0.026 62.084 62.100 0.017 0.000 1.023 42 T CB 0.976 69.859 68.868 0.025 0.000 1.612 42 T HN 0.957 nan 8.240 nan 0.000 0.487 43 G N -0.625 108.189 108.800 0.023 0.000 2.467 43 G HA2 0.477 4.437 3.960 0.001 0.000 0.257 43 G HA3 0.477 4.437 3.960 0.001 0.000 0.257 43 G C 0.859 175.779 174.900 0.032 0.000 1.227 43 G CA 0.065 45.178 45.100 0.022 0.000 0.835 43 G HN 0.962 nan 8.290 nan 0.000 0.556 44 G N 0.593 109.408 108.800 0.025 0.000 3.233 44 G HA2 0.182 4.142 3.960 0.001 0.000 0.234 44 G HA3 0.182 4.142 3.960 0.001 0.000 0.234 44 G C 0.798 175.709 174.900 0.019 0.000 1.137 44 G CA -0.472 44.645 45.100 0.029 0.000 0.763 44 G HN 0.507 nan 8.290 nan 0.000 0.549 45 R N 0.891 121.394 120.500 0.006 0.000 2.539 45 R HA 0.319 4.660 4.340 0.001 0.000 0.275 45 R C 0.589 176.837 176.300 -0.087 0.000 1.077 45 R CA 0.007 56.088 56.100 -0.032 0.000 1.097 45 R CB 0.814 31.095 30.300 -0.031 0.000 1.018 45 R HN 0.133 nan 8.270 nan 0.000 0.483 46 S N 2.689 118.262 115.700 -0.211 0.000 4.183 46 S HA 0.297 4.767 4.470 0.001 0.000 0.195 46 S C -0.443 173.840 174.600 -0.527 0.000 1.421 46 S CA -0.527 57.303 58.200 -0.617 0.000 0.920 46 S CB -0.396 62.495 63.200 -0.516 0.000 1.525 46 S HN 0.271 nan 8.310 nan 0.000 0.447 47 L N 1.288 122.353 121.223 -0.264 0.000 2.614 47 L HA 0.664 5.005 4.340 0.001 0.000 0.264 47 L C 0.352 177.256 176.870 0.058 0.000 0.940 47 L CA 0.978 55.774 54.840 -0.072 0.000 0.903 47 L CB 1.222 43.252 42.059 -0.049 0.000 1.306 47 L HN 0.692 nan 8.230 nan 0.000 0.410 48 G N 2.537 111.396 108.800 0.098 0.000 2.539 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.256 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.256 48 G C 0.711 175.672 174.900 0.102 0.000 1.233 48 G CA -0.226 44.927 45.100 0.088 0.000 0.936 48 G HN 0.723 nan 8.290 nan 0.000 0.571 49 V N 1.003 120.956 119.914 0.064 0.000 2.343 49 V HA -0.207 3.914 4.120 0.001 0.000 0.247 49 V C 3.024 179.147 176.094 0.049 0.000 1.051 49 V CA 3.244 65.572 62.300 0.046 0.000 1.036 49 V CB -0.644 31.198 31.823 0.033 0.000 0.654 49 V HN 0.566 nan 8.190 nan 0.000 0.451 50 M N -0.927 118.711 119.600 0.064 0.000 2.175 50 M HA -0.141 4.340 4.480 0.001 0.000 0.264 50 M C 2.274 178.630 176.300 0.094 0.000 1.063 50 M CA 1.914 57.251 55.300 0.062 0.000 1.119 50 M CB -0.625 32.008 32.600 0.055 0.000 1.377 50 M HN 0.476 nan 8.290 nan 0.000 0.415 51 H N 1.010 120.085 119.070 0.010 0.000 2.276 51 H HA -0.102 4.455 4.556 0.001 0.000 0.301 51 H C 1.888 177.223 175.328 0.011 0.000 1.073 51 H CA 1.836 57.889 56.048 0.010 0.000 1.311 51 H CB -0.040 29.727 29.762 0.009 0.000 1.379 51 H HN 0.171 nan 8.280 nan 0.000 0.494 52 E N 0.581 120.680 120.200 -0.168 0.000 2.086 52 E HA -0.239 4.111 4.350 0.001 0.000 0.200 52 E C 2.401 178.943 176.600 -0.096 0.000 1.012 52 E CA 1.180 57.481 56.400 -0.165 0.000 0.812 52 E CB -0.822 28.844 29.700 -0.057 0.000 0.743 52 E HN 0.620 nan 8.360 nan 0.000 0.453 53 A N 0.957 123.754 122.820 -0.038 0.000 1.917 53 A HA -0.198 4.123 4.320 0.001 0.000 0.219 53 A C 2.292 179.862 177.584 -0.024 0.000 1.182 53 A CA 1.882 53.910 52.037 -0.015 0.000 0.633 53 A CB -0.510 18.495 19.000 0.009 0.000 0.819 53 A HN 0.192 nan 8.150 nan 0.000 0.448 54 M N -1.134 118.445 119.600 -0.035 0.000 2.156 54 M HA -0.115 4.365 4.480 0.001 0.000 0.264 54 M C 2.131 178.397 176.300 -0.056 0.000 1.067 54 M CA 1.453 56.740 55.300 -0.023 0.000 1.131 54 M CB -0.239 32.374 32.600 0.021 0.000 1.368 54 M HN 0.359 nan 8.290 nan 0.000 0.416 55 K N -0.265 120.051 120.400 -0.141 0.000 2.097 55 K HA -0.112 4.208 4.320 0.001 0.000 0.206 55 K C 1.958 178.514 176.600 -0.075 0.000 1.049 55 K CA 1.393 57.600 56.287 -0.133 0.000 0.933 55 K CB -0.396 31.966 32.500 -0.229 0.000 0.717 55 K HN 0.440 nan 8.250 nan 0.000 0.442 56 G N 1.140 109.902 108.800 -0.064 0.000 2.404 56 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 56 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 56 G C 1.636 176.525 174.900 -0.018 0.000 1.174 56 G CA 0.873 45.952 45.100 -0.035 0.000 0.780 56 G HN 0.338 nan 8.290 nan 0.000 0.537 57 A N 0.909 123.725 122.820 -0.008 0.000 1.865 57 A HA -0.054 4.266 4.320 0.001 0.000 0.217 57 A C 2.345 179.928 177.584 -0.002 0.000 1.191 57 A CA 2.069 54.109 52.037 0.005 0.000 0.623 57 A CB -0.450 18.564 19.000 0.023 0.000 0.826 57 A HN 0.207 nan 8.150 nan 0.000 0.444 58 K N -0.437 119.959 120.400 -0.006 0.000 2.127 58 K HA -0.214 4.107 4.320 0.001 0.000 0.208 58 K C 1.969 178.561 176.600 -0.012 0.000 1.047 58 K CA 1.762 58.045 56.287 -0.007 0.000 0.927 58 K CB -0.333 32.163 32.500 -0.007 0.000 0.716 58 K HN 0.752 nan 8.250 nan 0.000 0.450 59 E N -0.110 120.079 120.200 -0.018 0.000 2.106 59 E HA -0.108 4.242 4.350 0.001 0.000 0.192 59 E C 1.233 177.821 176.600 -0.019 0.000 0.984 59 E CA 0.838 57.227 56.400 -0.019 0.000 0.806 59 E CB 0.053 29.739 29.700 -0.023 0.000 0.750 59 E HN 0.255 nan 8.360 nan 0.000 0.458 60 A N -0.132 122.676 122.820 -0.020 0.000 2.276 60 A HA 0.257 4.578 4.320 0.001 0.000 0.212 60 A C 1.395 178.962 177.584 -0.028 0.000 1.230 60 A CA 0.813 52.834 52.037 -0.027 0.000 0.844 60 A CB -0.351 18.631 19.000 -0.030 0.000 0.860 60 A HN 0.386 nan 8.150 nan 0.000 0.486 61 G N -1.507 107.281 108.800 -0.019 0.000 2.147 61 G HA2 -0.058 3.903 3.960 0.001 0.000 0.244 61 G HA3 -0.058 3.903 3.960 0.001 0.000 0.244 61 G C 0.659 175.552 174.900 -0.012 0.000 1.005 61 G CA 0.329 45.419 45.100 -0.017 0.000 0.713 61 G HN 1.353 nan 8.290 nan 0.000 0.515 62 G N -1.005 107.792 108.800 -0.006 0.000 2.537 62 G HA2 0.585 4.546 3.960 0.001 0.000 0.273 62 G HA3 0.585 4.546 3.960 0.001 0.000 0.273 62 G C 0.088 174.998 174.900 0.017 0.000 1.189 62 G CA 0.485 45.589 45.100 0.007 0.000 0.881 62 G HN 0.500 nan 8.290 nan 0.000 0.535 63 T N 0.435 115.006 114.554 0.029 0.000 2.837 63 T HA 0.597 4.947 4.350 0.001 0.000 0.285 63 T C 0.428 175.151 174.700 0.038 0.000 0.984 63 T CA -0.157 61.962 62.100 0.031 0.000 1.049 63 T CB 1.276 70.164 68.868 0.034 0.000 0.947 63 T HN 0.825 nan 8.240 nan 0.000 0.472 64 T N 0.281 114.854 114.554 0.032 0.000 2.900 64 T HA 0.773 5.123 4.350 0.001 0.000 0.295 64 T C -0.728 173.990 174.700 0.029 0.000 1.044 64 T CA -0.866 61.253 62.100 0.033 0.000 0.995 64 T CB 0.879 69.766 68.868 0.030 0.000 1.072 64 T HN 0.458 nan 8.240 nan 0.000 0.473 65 I N 1.668 122.255 120.570 0.029 0.000 2.447 65 I HA 0.577 4.748 4.170 0.001 0.000 0.287 65 I C 0.463 176.594 176.117 0.024 0.000 1.023 65 I CA -0.974 60.340 61.300 0.023 0.000 1.083 65 I CB 1.997 40.009 38.000 0.019 0.000 1.245 65 I HN 0.971 nan 8.210 nan 0.000 0.434 66 G N 5.694 114.508 108.800 0.024 0.000 2.368 66 G HA2 0.586 4.546 3.960 0.001 0.000 0.320 66 G HA3 0.586 4.546 3.960 0.001 0.000 0.320 66 G C -0.684 174.226 174.900 0.017 0.000 1.158 66 G CA -0.379 44.736 45.100 0.024 0.000 0.912 66 G HN 0.318 nan 8.290 nan 0.000 0.456 67 V N 3.005 122.928 119.914 0.014 0.000 2.439 67 V HA 0.533 4.653 4.120 0.001 0.000 0.282 67 V C -0.060 176.040 176.094 0.009 0.000 1.039 67 V CA -0.423 61.883 62.300 0.010 0.000 0.913 67 V CB 0.991 32.818 31.823 0.007 0.000 0.983 67 V HN 0.556 nan 8.190 nan 0.000 0.460 68 L N 6.933 128.160 121.223 0.007 0.000 2.350 68 L HA 0.679 5.019 4.340 0.001 0.000 0.260 68 L C -2.499 174.373 176.870 0.004 0.000 1.015 68 L CA -1.556 53.287 54.840 0.005 0.000 0.821 68 L CB 2.785 44.847 42.059 0.004 0.000 1.370 68 L HN 0.428 nan 8.230 nan 0.000 0.416 69 P HA 0.476 nan 4.420 nan 0.000 0.286 69 P C 0.074 177.375 177.300 0.001 0.000 1.261 69 P CA 0.151 63.252 63.100 0.002 0.000 0.821 69 P CB 1.873 33.574 31.700 0.002 0.000 1.013 70 G N 2.440 111.240 108.800 0.001 0.000 2.709 70 G HA2 -0.137 3.823 3.960 0.001 0.000 0.228 70 G HA3 -0.137 3.823 3.960 0.001 0.000 0.228 70 G C -2.245 172.655 174.900 0.000 0.000 1.215 70 G CA -0.258 44.843 45.100 0.001 0.000 1.003 70 G HN 0.573 nan 8.290 nan 0.000 0.584 75 E N 1.509 121.703 120.200 -0.010 0.000 1.941 75 E HA 0.430 4.781 4.350 0.001 0.000 0.275 75 E C -1.076 175.514 176.600 -0.017 0.000 1.113 75 E CA -0.180 56.211 56.400 -0.015 0.000 0.878 75 E CB 0.434 30.120 29.700 -0.023 0.000 1.070 75 E HN 0.327 nan 8.360 nan 0.000 0.399 76 I N 1.700 122.266 120.570 -0.007 0.000 2.519 76 I HA 0.029 4.199 4.170 0.001 0.000 0.287 76 I C 0.922 177.039 176.117 0.000 0.000 1.047 76 I CA -0.158 61.143 61.300 0.001 0.000 1.381 76 I CB 1.277 39.283 38.000 0.010 0.000 1.417 76 I HN 0.272 nan 8.210 nan 0.000 0.540 77 S N 2.535 118.241 115.700 0.010 0.000 2.560 77 S HA -0.040 4.431 4.470 0.001 0.000 0.276 77 S C 0.794 175.433 174.600 0.065 0.000 1.350 77 S CA -0.197 58.026 58.200 0.039 0.000 1.024 77 S CB 0.331 63.619 63.200 0.146 0.000 0.864 77 S HN 0.646 nan 8.310 nan 0.000 0.536 78 D N 2.455 122.909 120.400 0.091 0.000 2.317 78 D HA 0.128 4.768 4.640 0.001 0.000 0.211 78 D C 1.643 177.983 176.300 0.066 0.000 0.966 78 D CA 1.104 55.144 54.000 0.068 0.000 0.876 78 D CB -0.411 40.426 40.800 0.063 0.000 0.927 78 D HN 0.576 nan 8.370 nan 0.000 0.519 79 A N 0.293 123.168 122.820 0.092 0.000 2.235 79 A HA 0.104 4.424 4.320 0.001 0.000 0.208 79 A C 0.810 178.422 177.584 0.047 0.000 1.172 79 A CA -0.003 52.067 52.037 0.055 0.000 0.786 79 A CB 0.034 19.054 19.000 0.033 0.000 0.804 79 A HN 0.037 nan 8.150 nan 0.000 0.479 80 V N 1.470 121.415 119.914 0.052 0.000 2.408 80 V HA 0.080 4.200 4.120 0.001 0.000 0.267 80 V C 0.459 176.570 176.094 0.029 0.000 1.047 80 V CA -0.317 62.007 62.300 0.039 0.000 0.937 80 V CB 0.957 32.802 31.823 0.038 0.000 0.999 80 V HN 0.412 nan 8.190 nan 0.000 0.472 81 D N 3.585 124.000 120.400 0.025 0.000 2.110 81 D HA 0.037 4.677 4.640 0.001 0.000 0.202 81 D C 0.413 176.724 176.300 0.018 0.000 0.975 81 D CA 1.511 55.523 54.000 0.020 0.000 0.839 81 D CB 0.314 41.126 40.800 0.019 0.000 0.996 81 D HN 0.416 nan 8.370 nan 0.000 0.464 82 I N 2.162 122.743 120.570 0.019 0.000 2.405 82 I HA 0.228 4.398 4.170 0.001 0.000 0.280 82 I C -2.474 173.653 176.117 0.016 0.000 1.027 82 I CA -2.209 59.101 61.300 0.016 0.000 1.161 82 I CB 1.773 39.782 38.000 0.016 0.000 1.300 82 I HN -0.260 nan 8.210 nan 0.000 0.463 83 P HA 0.338 nan 4.420 nan 0.000 0.293 83 P C -0.752 176.555 177.300 0.010 0.000 1.300 83 P CA -0.321 62.787 63.100 0.013 0.000 0.792 83 P CB 0.830 32.537 31.700 0.012 0.000 0.925 84 I N 4.669 125.245 120.570 0.010 0.000 2.328 84 I HA 0.216 4.386 4.170 0.001 0.000 0.287 84 I C -0.089 176.032 176.117 0.006 0.000 1.012 84 I CA -0.729 60.576 61.300 0.007 0.000 1.195 84 I CB 1.202 39.206 38.000 0.007 0.000 1.350 84 I HN 0.044 nan 8.210 nan 0.000 0.464 85 V N 6.348 126.265 119.914 0.005 0.000 2.370 85 V HA 0.333 4.453 4.120 0.001 0.000 0.283 85 V C 0.904 177.000 176.094 0.003 0.000 1.023 85 V CA -0.202 62.101 62.300 0.004 0.000 0.857 85 V CB 1.485 33.310 31.823 0.004 0.000 0.985 85 V HN 0.813 nan 8.190 nan 0.000 0.443 86 T N 2.899 117.455 114.554 0.003 0.000 3.038 86 T HA 0.268 4.618 4.350 0.001 0.000 0.244 86 T C 1.402 176.104 174.700 0.003 0.000 1.016 86 T CA 1.042 63.144 62.100 0.003 0.000 1.098 86 T CB -0.015 68.855 68.868 0.003 0.000 0.954 86 T HN 1.314 nan 8.240 nan 0.000 0.469 87 G N 1.696 110.497 108.800 0.002 0.000 2.160 87 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 87 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 87 G C -0.190 174.711 174.900 0.003 0.000 1.022 87 G CA 0.299 45.400 45.100 0.002 0.000 0.741 87 G HN 0.540 nan 8.290 nan 0.000 0.508 88 L N -0.340 120.884 121.223 0.003 0.000 2.346 88 L HA 0.787 5.128 4.340 0.001 0.000 0.276 88 L C 0.620 177.492 176.870 0.004 0.000 1.006 88 L CA -0.540 54.302 54.840 0.003 0.000 0.817 88 L CB 2.337 44.399 42.059 0.004 0.000 1.272 88 L HN 0.196 nan 8.230 nan 0.000 0.421 89 G N 0.613 109.415 108.800 0.004 0.000 2.814 89 G HA2 0.514 4.474 3.960 0.001 0.000 0.300 89 G HA3 0.514 4.474 3.960 0.001 0.000 0.300 89 G C 0.462 175.365 174.900 0.005 0.000 1.406 89 G CA 0.515 45.617 45.100 0.004 0.000 1.041 89 G HN 0.976 nan 8.290 nan 0.000 0.532 90 S N -0.591 115.112 115.700 0.006 0.000 2.596 90 S HA 0.074 4.545 4.470 0.001 0.000 0.260 90 S C 1.113 175.719 174.600 0.009 0.000 1.282 90 S CA 1.238 59.443 58.200 0.008 0.000 1.357 90 S CB -1.522 61.682 63.200 0.007 0.000 1.674 90 S HN 2.350 nan 8.310 nan 0.000 0.641 91 A N 1.446 124.271 122.820 0.008 0.000 2.310 91 A HA 0.696 5.016 4.320 0.001 0.000 0.299 91 A C 0.420 178.009 177.584 0.008 0.000 1.147 91 A CA -0.451 51.591 52.037 0.008 0.000 0.818 91 A CB 0.447 19.451 19.000 0.007 0.000 1.096 91 A HN 0.482 nan 8.150 nan 0.000 0.495 92 R N 2.164 122.670 120.500 0.009 0.000 2.221 92 R HA 0.203 4.543 4.340 0.001 0.000 0.327 92 R C -0.890 175.414 176.300 0.006 0.000 1.033 92 R CA -0.282 55.823 56.100 0.008 0.000 0.887 92 R CB 0.469 30.775 30.300 0.011 0.000 1.057 92 R HN 0.888 nan 8.270 nan 0.000 0.455 93 D N 1.835 122.237 120.400 0.004 0.000 2.689 93 D HA -0.166 4.474 4.640 0.001 0.000 0.237 93 D C -0.015 176.285 176.300 0.001 0.000 1.148 93 D CA 0.638 54.640 54.000 0.003 0.000 0.656 93 D CB -0.372 40.430 40.800 0.004 0.000 1.050 93 D HN 0.508 nan 8.370 nan 0.000 0.426 94 N N 0.119 118.818 118.700 -0.000 0.000 2.295 94 N HA 0.174 4.915 4.740 0.001 0.000 0.221 94 N C 1.621 177.127 175.510 -0.007 0.000 1.129 94 N CA -0.195 52.853 53.050 -0.004 0.000 0.836 94 N CB 0.143 38.629 38.487 -0.002 0.000 1.040 94 N HN 0.433 nan 8.380 nan 0.000 0.494 95 I N -0.337 120.229 120.570 -0.006 0.000 2.163 95 I HA -0.229 3.942 4.170 0.001 0.000 0.240 95 I C 2.227 178.337 176.117 -0.012 0.000 1.081 95 I CA 0.595 61.891 61.300 -0.007 0.000 1.353 95 I CB -0.216 37.782 38.000 -0.003 0.000 1.054 95 I HN 0.214 nan 8.210 nan 0.000 0.407 96 N N 1.484 120.177 118.700 -0.013 0.000 2.021 96 N HA -0.235 4.506 4.740 0.001 0.000 0.198 96 N C 1.861 177.354 175.510 -0.029 0.000 1.041 96 N CA 2.303 55.341 53.050 -0.020 0.000 0.862 96 N CB -0.260 38.216 38.487 -0.020 0.000 1.048 96 N HN 0.365 nan 8.380 nan 0.000 0.427 97 A N 0.778 123.580 122.820 -0.029 0.000 1.908 97 A HA -0.079 4.241 4.320 0.001 0.000 0.218 97 A C 2.553 180.118 177.584 -0.032 0.000 1.181 97 A CA 1.182 53.198 52.037 -0.034 0.000 0.627 97 A CB -0.640 18.342 19.000 -0.029 0.000 0.818 97 A HN 0.382 nan 8.150 nan 0.000 0.445 98 L N -0.961 120.248 121.223 -0.024 0.000 2.307 98 L HA -0.015 4.325 4.340 0.001 0.000 0.211 98 L C 2.450 179.305 176.870 -0.025 0.000 1.099 98 L CA 1.037 55.864 54.840 -0.022 0.000 0.816 98 L CB -0.092 41.958 42.059 -0.015 0.000 0.952 98 L HN 0.299 nan 8.230 nan 0.000 0.455 99 S N -1.193 114.493 115.700 -0.024 0.000 2.458 99 S HA 0.049 4.520 4.470 0.001 0.000 0.223 99 S C 0.974 175.553 174.600 -0.035 0.000 1.019 99 S CA -0.039 58.147 58.200 -0.024 0.000 0.937 99 S CB 0.192 63.382 63.200 -0.016 0.000 0.788 99 S HN 0.210 nan 8.310 nan 0.000 0.511 100 S N 2.498 118.171 115.700 -0.045 0.000 2.584 100 S HA 0.266 4.736 4.470 0.001 0.000 0.273 100 S C 0.956 175.506 174.600 -0.084 0.000 1.311 100 S CA -0.678 57.483 58.200 -0.066 0.000 1.034 100 S CB 0.664 63.823 63.200 -0.069 0.000 0.939 100 S HN 0.364 nan 8.310 nan 0.000 0.513 101 N N 0.534 119.164 118.700 -0.116 0.000 2.250 101 N HA 0.006 4.746 4.740 0.001 0.000 0.181 101 N C -0.080 175.338 175.510 -0.154 0.000 1.017 101 N CA 0.938 53.908 53.050 -0.135 0.000 0.866 101 N CB 0.199 38.581 38.487 -0.175 0.000 0.985 101 N HN 0.262 nan 8.380 nan 0.000 0.429 102 V N 1.253 121.055 119.914 -0.187 0.000 2.925 102 V HA 0.433 4.554 4.120 0.001 0.000 0.311 102 V C -0.870 175.130 176.094 -0.156 0.000 1.104 102 V CA -0.779 61.407 62.300 -0.190 0.000 0.954 102 V CB 2.608 34.270 31.823 -0.270 0.000 1.022 102 V HN -0.060 nan 8.190 nan 0.000 0.427 103 L N 3.188 124.335 121.223 -0.126 0.000 2.362 103 L HA 0.812 5.152 4.340 0.001 0.000 0.271 103 L C -0.771 176.043 176.870 -0.094 0.000 1.002 103 L CA -0.619 54.160 54.840 -0.100 0.000 0.818 103 L CB 2.194 44.200 42.059 -0.088 0.000 1.298 103 L HN 0.414 nan 8.230 nan 0.000 0.420 104 V N 1.711 121.579 119.914 -0.076 0.000 2.443 104 V HA 0.713 4.833 4.120 0.001 0.000 0.293 104 V C -0.057 176.008 176.094 -0.048 0.000 1.021 104 V CA -0.814 61.450 62.300 -0.059 0.000 0.848 104 V CB 1.574 33.370 31.823 -0.044 0.000 0.998 104 V HN 0.819 nan 8.190 nan 0.000 0.424 105 A N 4.786 127.573 122.820 -0.054 0.000 2.320 105 A HA 0.754 5.074 4.320 0.001 0.000 0.287 105 A C -0.356 177.219 177.584 -0.014 0.000 1.181 105 A CA -0.373 51.638 52.037 -0.044 0.000 0.831 105 A CB 0.763 19.717 19.000 -0.078 0.000 1.102 105 A HN 0.783 nan 8.150 nan 0.000 0.513 106 V N 3.079 122.992 119.914 -0.002 0.000 2.347 106 V HA 0.667 4.788 4.120 0.001 0.000 0.280 106 V C 0.945 177.051 176.094 0.020 0.000 1.021 106 V CA 0.462 62.769 62.300 0.011 0.000 0.847 106 V CB -0.018 31.812 31.823 0.013 0.000 0.990 106 V HN 1.945 nan 8.190 nan 0.000 0.444 107 G N 4.620 113.437 108.800 0.028 0.000 2.804 107 G HA2 -0.013 3.948 3.960 0.001 0.000 0.230 107 G HA3 -0.013 3.948 3.960 0.001 0.000 0.230 107 G C -0.923 174.006 174.900 0.049 0.000 1.386 107 G CA 0.286 45.409 45.100 0.038 0.000 0.875 107 G HN 1.002 nan 8.290 nan 0.000 0.557 108 M N 0.083 119.720 119.600 0.061 0.000 2.433 108 M HA 0.779 5.260 4.480 0.001 0.000 0.290 108 M C 0.109 176.452 176.300 0.072 0.000 1.173 108 M CA 0.281 55.633 55.300 0.086 0.000 0.905 108 M CB 1.751 34.429 32.600 0.129 0.000 1.692 108 M HN 2.277 nan 8.290 nan 0.000 0.462 109 G N 3.158 112.005 108.800 0.079 0.000 2.600 109 G HA2 0.548 4.509 3.960 0.001 0.000 0.293 109 G HA3 0.548 4.509 3.960 0.001 0.000 0.293 109 G C -2.959 171.985 174.900 0.072 0.000 1.408 109 G CA -0.892 44.244 45.100 0.061 0.000 0.782 109 G HN 0.455 nan 8.290 nan 0.000 0.482 110 P HA -0.046 nan 4.420 nan 0.000 0.215 110 P C 2.072 179.410 177.300 0.063 0.000 1.157 110 P CA 2.134 65.266 63.100 0.055 0.000 0.874 110 P CB 0.116 31.835 31.700 0.033 0.000 0.790 111 G N -1.094 107.734 108.800 0.047 0.000 2.421 111 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 111 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 111 G C 1.425 176.350 174.900 0.041 0.000 1.171 111 G CA 1.590 46.714 45.100 0.040 0.000 0.775 111 G HN 0.199 nan 8.290 nan 0.000 0.543 112 T N 1.740 116.320 114.554 0.042 0.000 2.788 112 T HA 0.039 4.389 4.350 0.001 0.000 0.268 112 T C 2.761 177.480 174.700 0.031 0.000 1.044 112 T CA 1.403 63.517 62.100 0.023 0.000 1.139 112 T CB -0.318 68.563 68.868 0.022 0.000 0.867 112 T HN 0.376 nan 8.240 nan 0.000 0.454 113 A N 1.580 124.476 122.820 0.128 0.000 1.902 113 A HA 0.182 4.502 4.320 0.001 0.000 0.217 113 A C 2.679 180.400 177.584 0.229 0.000 1.181 113 A CA 1.750 53.966 52.037 0.299 0.000 0.623 113 A CB -1.141 18.084 19.000 0.374 0.000 0.818 113 A HN 0.513 nan 8.150 nan 0.000 0.443 114 A N -0.086 122.816 122.820 0.137 0.000 1.877 114 A HA -0.198 4.122 4.320 0.001 0.000 0.216 114 A C 1.936 179.552 177.584 0.055 0.000 1.186 114 A CA 1.671 53.768 52.037 0.100 0.000 0.620 114 A CB -0.626 18.413 19.000 0.066 0.000 0.822 114 A HN 0.626 nan 8.150 nan 0.000 0.443 115 E N -0.322 119.890 120.200 0.020 0.000 2.049 115 E HA -0.170 4.181 4.350 0.001 0.000 0.198 115 E C 2.069 178.630 176.600 -0.065 0.000 1.007 115 E CA 1.585 57.974 56.400 -0.019 0.000 0.809 115 E CB -0.429 29.255 29.700 -0.026 0.000 0.749 115 E HN 0.410 nan 8.360 nan 0.000 0.450 116 V N 1.540 121.371 119.914 -0.140 0.000 2.287 116 V HA -0.300 3.821 4.120 0.001 0.000 0.248 116 V C 2.404 178.388 176.094 -0.184 0.000 1.053 116 V CA 1.962 64.084 62.300 -0.298 0.000 1.027 116 V CB -0.850 30.508 31.823 -0.775 0.000 0.646 116 V HN 0.326 nan 8.190 nan 0.000 0.447 117 A N -0.434 122.382 122.820 -0.006 0.000 1.933 117 A HA -0.135 4.186 4.320 0.001 0.000 0.218 117 A C 2.240 179.851 177.584 0.046 0.000 1.175 117 A CA 1.689 53.796 52.037 0.118 0.000 0.628 117 A CB -0.513 18.639 19.000 0.254 0.000 0.814 117 A HN 0.499 nan 8.150 nan 0.000 0.444 118 L N -0.934 120.304 121.223 0.025 0.000 2.046 118 L HA -0.214 4.126 4.340 0.001 0.000 0.208 118 L C 3.124 179.988 176.870 -0.011 0.000 1.077 118 L CA 1.180 56.026 54.840 0.010 0.000 0.747 118 L CB -0.599 41.464 42.059 0.007 0.000 0.896 118 L HN 0.468 nan 8.230 nan 0.000 0.432 119 A N 0.164 122.964 122.820 -0.033 0.000 1.898 119 A HA -0.146 4.174 4.320 0.001 0.000 0.216 119 A C 2.211 179.772 177.584 -0.038 0.000 1.181 119 A CA 1.226 53.237 52.037 -0.043 0.000 0.620 119 A CB -0.638 18.322 19.000 -0.067 0.000 0.819 119 A HN 0.366 nan 8.150 nan 0.000 0.442 120 L N -0.606 120.593 121.223 -0.039 0.000 2.083 120 L HA -0.203 4.137 4.340 0.001 0.000 0.209 120 L C 2.576 179.438 176.870 -0.013 0.000 1.083 120 L CA 1.957 56.782 54.840 -0.026 0.000 0.752 120 L CB -0.464 41.584 42.059 -0.019 0.000 0.899 120 L HN 0.493 nan 8.230 nan 0.000 0.433 121 K N 0.917 121.315 120.400 -0.004 0.000 2.148 121 K HA -0.093 4.227 4.320 0.001 0.000 0.204 121 K C 1.887 178.485 176.600 -0.005 0.000 1.050 121 K CA 1.110 57.398 56.287 0.001 0.000 0.942 121 K CB -0.032 32.475 32.500 0.011 0.000 0.724 121 K HN 0.235 nan 8.250 nan 0.000 0.446 122 A N 0.987 123.801 122.820 -0.010 0.000 2.235 122 A HA 0.028 4.348 4.320 0.001 0.000 0.208 122 A C -0.081 177.493 177.584 -0.016 0.000 1.172 122 A CA 0.422 52.451 52.037 -0.013 0.000 0.786 122 A CB -0.149 18.841 19.000 -0.017 0.000 0.804 122 A HN 0.342 nan 8.150 nan 0.000 0.479 123 K N -0.589 119.802 120.400 -0.016 0.000 3.129 123 K HA -0.131 4.189 4.320 0.001 0.000 0.273 123 K C -0.743 175.846 176.600 -0.019 0.000 1.123 123 K CA 0.957 57.234 56.287 -0.016 0.000 0.800 123 K CB -1.707 30.785 32.500 -0.013 0.000 1.238 123 K HN 0.552 nan 8.250 nan 0.000 0.492 124 K N 0.563 120.948 120.400 -0.025 0.000 2.138 124 K HA 0.404 4.724 4.320 0.001 0.000 0.263 124 K C -2.444 174.141 176.600 -0.025 0.000 0.965 124 K CA -2.153 54.114 56.287 -0.033 0.000 0.868 124 K CB 1.329 33.801 32.500 -0.045 0.000 1.083 124 K HN -0.169 nan 8.250 nan 0.000 0.443 125 P HA 0.141 nan 4.420 nan 0.000 0.276 125 P C -0.672 176.619 177.300 -0.015 0.000 1.230 125 P CA -0.365 62.750 63.100 0.025 0.000 0.776 125 P CB 0.637 32.323 31.700 -0.023 0.000 0.888 126 V N 4.488 124.424 119.914 0.036 0.000 2.487 126 V HA 0.258 4.378 4.120 0.001 0.000 0.298 126 V C 0.032 176.157 176.094 0.050 0.000 1.028 126 V CA -0.767 61.519 62.300 -0.023 0.000 0.860 126 V CB 2.270 34.030 31.823 -0.106 0.000 0.991 126 V HN 0.213 nan 8.190 nan 0.000 0.427 127 V N 6.309 126.218 119.914 -0.009 0.000 2.383 127 V HA 0.427 4.547 4.120 0.001 0.000 0.275 127 V C -0.050 176.040 176.094 -0.007 0.000 1.036 127 V CA -0.440 61.869 62.300 0.015 0.000 0.889 127 V CB 1.471 33.268 31.823 -0.043 0.000 0.985 127 V HN 0.615 nan 8.190 nan 0.000 0.459 128 L N 6.104 127.338 121.223 0.018 0.000 2.264 128 L HA 0.558 4.898 4.340 0.001 0.000 0.289 128 L C -0.644 176.242 176.870 0.026 0.000 1.044 128 L CA -0.448 54.400 54.840 0.013 0.000 0.807 128 L CB 1.424 43.505 42.059 0.037 0.000 1.192 128 L HN 0.466 nan 8.230 nan 0.000 0.425 129 L N 3.296 124.530 121.223 0.019 0.000 2.381 129 L HA 0.679 5.020 4.340 0.001 0.000 0.274 129 L C 0.556 177.443 176.870 0.027 0.000 0.988 129 L CA 0.228 55.082 54.840 0.023 0.000 0.824 129 L CB 1.767 43.835 42.059 0.015 0.000 1.263 129 L HN 0.718 nan 8.230 nan 0.000 0.410 130 G N 2.160 110.979 108.800 0.032 0.000 2.246 130 G HA2 -0.250 3.711 3.960 0.001 0.000 0.273 130 G HA3 -0.250 3.711 3.960 0.001 0.000 0.273 130 G C 0.155 175.081 174.900 0.043 0.000 1.055 130 G CA 0.558 45.678 45.100 0.033 0.000 0.851 130 G HN 1.032 nan 8.290 nan 0.000 0.500 131 T N -3.111 111.475 114.554 0.054 0.000 2.937 131 T HA 0.761 5.111 4.350 0.001 0.000 0.283 131 T C -0.042 174.698 174.700 0.068 0.000 1.012 131 T CA -0.789 61.355 62.100 0.074 0.000 0.997 131 T CB 2.285 71.219 68.868 0.111 0.000 1.136 131 T HN 0.161 nan 8.240 nan 0.000 0.551 132 Q N 0.443 120.287 119.800 0.074 0.000 2.221 132 Q HA 0.307 4.647 4.340 0.001 0.000 0.242 132 Q C -1.835 174.203 176.000 0.062 0.000 0.940 132 Q CA -2.438 53.399 55.803 0.056 0.000 0.896 132 Q CB 1.159 29.924 28.738 0.045 0.000 1.226 132 Q HN 0.405 nan 8.270 nan 0.000 0.463 133 P HA -0.209 nan 4.420 nan 0.000 0.217 133 P C 0.343 177.673 177.300 0.051 0.000 1.148 133 P CA 1.529 64.656 63.100 0.045 0.000 0.834 133 P CB 0.454 32.172 31.700 0.030 0.000 0.783 134 E N -0.328 119.898 120.200 0.043 0.000 2.072 134 E HA -0.078 4.273 4.350 0.001 0.000 0.190 134 E C 2.147 178.781 176.600 0.057 0.000 0.982 134 E CA 1.313 57.733 56.400 0.033 0.000 0.803 134 E CB -1.382 28.318 29.700 0.000 0.000 0.755 134 E HN 0.148 nan 8.360 nan 0.000 0.453 135 A N 1.477 124.350 122.820 0.089 0.000 1.865 135 A HA -0.282 4.038 4.320 0.001 0.000 0.217 135 A C 2.073 179.800 177.584 0.240 0.000 1.191 135 A CA 1.851 53.992 52.037 0.174 0.000 0.623 135 A CB -0.655 18.513 19.000 0.280 0.000 0.826 135 A HN 0.239 nan 8.150 nan 0.000 0.444 136 E N -0.263 120.053 120.200 0.192 0.000 2.070 136 E HA -0.239 4.111 4.350 0.001 0.000 0.197 136 E C 2.159 178.822 176.600 0.105 0.000 1.004 136 E CA 1.699 58.193 56.400 0.157 0.000 0.805 136 E CB -0.186 29.572 29.700 0.096 0.000 0.744 136 E HN 0.583 nan 8.360 nan 0.000 0.451 137 K N -0.030 120.414 120.400 0.074 0.000 2.057 137 K HA -0.143 4.177 4.320 0.001 0.000 0.206 137 K C 2.069 178.687 176.600 0.031 0.000 1.050 137 K CA 1.168 57.481 56.287 0.044 0.000 0.935 137 K CB -0.247 32.279 32.500 0.042 0.000 0.715 137 K HN 0.076 nan 8.250 nan 0.000 0.439 138 F N 0.932 120.801 119.950 -0.136 0.000 2.102 138 F HA -0.139 4.388 4.527 0.000 0.000 0.298 138 F C 1.639 177.272 175.800 -0.279 0.000 1.105 138 F CA 1.358 59.205 58.000 -0.256 0.000 1.239 138 F CB -0.394 38.356 39.000 -0.417 0.000 0.991 138 F HN -0.105 nan 8.300 nan 0.000 0.474 139 F N 0.102 119.873 119.950 -0.298 0.000 2.186 139 F HA -0.147 4.380 4.527 0.001 0.000 0.299 139 F C 2.506 178.139 175.800 -0.280 0.000 1.090 139 F CA 1.528 59.289 58.000 -0.399 0.000 1.307 139 F CB -1.241 37.660 39.000 -0.165 0.000 1.019 139 F HN -0.153 nan 8.300 nan 0.000 0.489 140 T N -0.768 113.771 114.554 -0.024 0.000 2.720 140 T HA -0.191 4.159 4.350 0.001 0.000 0.268 140 T C 2.065 176.710 174.700 -0.092 0.000 1.037 140 T CA 1.811 63.882 62.100 -0.048 0.000 1.144 140 T CB -0.391 68.461 68.868 -0.027 0.000 0.864 140 T HN 0.186 nan 8.240 nan 0.000 0.444 141 S N 1.035 116.654 115.700 -0.134 0.000 2.474 141 S HA 0.132 4.603 4.470 0.001 0.000 0.235 141 S C 1.920 176.418 174.600 -0.170 0.000 0.997 141 S CA 0.472 58.595 58.200 -0.128 0.000 0.949 141 S CB -0.293 62.852 63.200 -0.091 0.000 0.766 141 S HN 0.391 nan 8.310 nan 0.000 0.517 142 L N 0.556 121.619 121.223 -0.265 0.000 2.072 142 L HA 0.097 4.437 4.340 0.001 0.000 0.205 142 L C 0.511 177.319 176.870 -0.103 0.000 1.079 142 L CA 0.858 55.574 54.840 -0.206 0.000 0.752 142 L CB 0.030 41.942 42.059 -0.244 0.000 0.906 142 L HN 0.229 nan 8.230 nan 0.000 0.436 143 D N -1.619 118.728 120.400 -0.088 0.000 2.312 143 D HA 0.206 4.846 4.640 0.001 0.000 0.229 143 D C 0.384 176.642 176.300 -0.071 0.000 1.337 143 D CA 0.199 54.162 54.000 -0.063 0.000 0.964 143 D CB 1.503 42.275 40.800 -0.047 0.000 1.456 143 D HN 0.003 nan 8.370 nan 0.000 0.547 144 A N 2.211 124.989 122.820 -0.071 0.000 1.940 144 A HA -0.018 4.302 4.320 0.001 0.000 0.219 144 A C 2.008 179.524 177.584 -0.115 0.000 1.176 144 A CA 2.052 54.038 52.037 -0.085 0.000 0.631 144 A CB -0.487 18.474 19.000 -0.065 0.000 0.814 144 A HN 0.556 nan 8.150 nan 0.000 0.446 145 G N -0.946 107.802 108.800 -0.086 0.000 2.498 145 G HA2 -0.013 3.948 3.960 0.001 0.000 0.219 145 G HA3 -0.013 3.948 3.960 0.001 0.000 0.219 145 G C 1.290 176.135 174.900 -0.093 0.000 1.119 145 G CA 1.058 46.110 45.100 -0.080 0.000 0.766 145 G HN 0.466 nan 8.290 nan 0.000 0.552 146 L N -0.168 120.997 121.223 -0.097 0.000 2.781 146 L HA 0.275 4.615 4.340 0.001 0.000 0.245 146 L C -0.041 176.800 176.870 -0.049 0.000 1.118 146 L CA -0.131 54.699 54.840 -0.016 0.000 0.918 146 L CB 1.095 43.154 42.059 -0.000 0.000 1.246 146 L HN -0.117 nan 8.230 nan 0.000 0.526 147 V N 0.327 120.115 119.914 -0.208 0.000 2.364 147 V HA 0.213 4.334 4.120 0.001 0.000 0.272 147 V C -0.859 175.042 176.094 -0.322 0.000 1.036 147 V CA -0.443 61.773 62.300 -0.141 0.000 0.880 147 V CB 0.737 32.522 31.823 -0.063 0.000 0.991 147 V HN 0.187 nan 8.190 nan 0.000 0.460 148 H N 2.654 121.708 119.070 -0.025 0.000 2.587 148 H HA 0.500 5.057 4.556 0.001 0.000 0.325 148 H C -0.429 174.893 175.328 -0.010 0.000 1.012 148 H CA -0.633 55.404 56.048 -0.018 0.000 1.213 148 H CB 1.604 31.349 29.762 -0.028 0.000 1.431 148 H HN 0.399 nan 8.280 nan 0.000 0.492 149 V N 2.901 122.859 119.914 0.072 0.000 2.389 149 V HA 0.466 4.586 4.120 0.001 0.000 0.264 149 V C 0.514 176.644 176.094 0.059 0.000 1.049 149 V CA -0.507 61.828 62.300 0.058 0.000 0.932 149 V CB 0.326 32.173 31.823 0.040 0.000 1.011 149 V HN 0.941 nan 8.190 nan 0.000 0.475 150 A N 4.235 127.087 122.820 0.052 0.000 2.306 150 A HA 0.772 5.093 4.320 0.001 0.000 0.314 150 A C 1.076 178.680 177.584 0.033 0.000 1.164 150 A CA 0.112 52.173 52.037 0.040 0.000 0.822 150 A CB 1.396 20.414 19.000 0.030 0.000 1.130 150 A HN 1.061 nan 8.150 nan 0.000 0.496 151 A N 1.605 124.443 122.820 0.029 0.000 2.081 151 A HA 0.384 4.704 4.320 0.001 0.000 0.214 151 A C 0.542 178.140 177.584 0.023 0.000 1.158 151 A CA 1.529 53.581 52.037 0.026 0.000 0.724 151 A CB -0.239 18.775 19.000 0.023 0.000 0.826 151 A HN 0.951 nan 8.150 nan 0.000 0.463 152 D N -4.164 116.249 120.400 0.022 0.000 2.779 152 D HA 0.227 4.867 4.640 0.001 0.000 0.331 152 D C 0.407 176.718 176.300 0.019 0.000 1.331 152 D CA -0.061 53.951 54.000 0.020 0.000 0.866 152 D CB 0.422 41.234 40.800 0.019 0.000 1.409 152 D HN -0.168 nan 8.370 nan 0.000 0.486 153 V N 0.305 120.230 119.914 0.019 0.000 2.407 153 V HA -0.120 4.000 4.120 0.001 0.000 0.248 153 V C 2.565 178.671 176.094 0.020 0.000 1.055 153 V CA 2.638 64.950 62.300 0.019 0.000 1.049 153 V CB -1.166 30.669 31.823 0.020 0.000 0.662 153 V HN 0.769 nan 8.190 nan 0.000 0.455 154 A N 0.617 123.451 122.820 0.023 0.000 1.908 154 A HA -0.120 4.200 4.320 0.001 0.000 0.218 154 A C 2.423 180.020 177.584 0.023 0.000 1.181 154 A CA 2.034 54.087 52.037 0.026 0.000 0.627 154 A CB -1.204 17.813 19.000 0.028 0.000 0.818 154 A HN 0.528 nan 8.150 nan 0.000 0.445 155 G N -0.665 108.147 108.800 0.021 0.000 2.402 155 G HA2 0.036 3.996 3.960 0.001 0.000 0.216 155 G HA3 0.036 3.996 3.960 0.001 0.000 0.216 155 G C 1.749 176.656 174.900 0.012 0.000 1.162 155 G CA 1.420 46.532 45.100 0.020 0.000 0.777 155 G HN 0.786 nan 8.290 nan 0.000 0.539 156 A N 1.172 123.998 122.820 0.009 0.000 1.865 156 A HA -0.021 4.299 4.320 0.001 0.000 0.217 156 A C 2.354 179.928 177.584 -0.016 0.000 1.191 156 A CA 1.442 53.476 52.037 -0.005 0.000 0.623 156 A CB -0.375 18.626 19.000 0.001 0.000 0.826 156 A HN 0.272 nan 8.150 nan 0.000 0.444 157 I N -0.100 120.469 120.570 -0.001 0.000 2.208 157 I HA -0.274 3.897 4.170 0.001 0.000 0.245 157 I C 2.871 178.986 176.117 -0.003 0.000 1.097 157 I CA 1.625 62.922 61.300 -0.005 0.000 1.363 157 I CB -1.395 36.573 38.000 -0.054 0.000 1.051 157 I HN 0.394 nan 8.210 nan 0.000 0.413 158 A N 0.469 123.291 122.820 0.003 0.000 2.014 158 A HA 0.020 4.340 4.320 0.001 0.000 0.218 158 A C 2.542 180.118 177.584 -0.014 0.000 1.163 158 A CA 1.461 53.507 52.037 0.015 0.000 0.652 158 A CB -0.478 18.537 19.000 0.026 0.000 0.808 158 A HN 0.409 nan 8.150 nan 0.000 0.449 159 A N -0.333 122.460 122.820 -0.046 0.000 1.872 159 A HA 0.050 4.370 4.320 0.001 0.000 0.214 159 A C 2.186 179.655 177.584 -0.192 0.000 1.187 159 A CA 1.597 53.564 52.037 -0.117 0.000 0.614 159 A CB -0.956 17.966 19.000 -0.129 0.000 0.826 159 A HN 0.356 nan 8.150 nan 0.000 0.442 160 V N 0.431 120.234 119.914 -0.186 0.000 2.252 160 V HA -0.345 3.775 4.120 0.001 0.000 0.249 160 V C 2.497 178.448 176.094 -0.238 0.000 1.056 160 V CA 2.515 64.646 62.300 -0.283 0.000 1.022 160 V CB -0.803 30.792 31.823 -0.380 0.000 0.641 160 V HN 0.584 nan 8.190 nan 0.000 0.445 161 K N -0.367 120.000 120.400 -0.056 0.000 2.015 161 K HA -0.349 3.971 4.320 0.001 0.000 0.216 161 K C 2.395 179.001 176.600 0.010 0.000 1.052 161 K CA 2.549 58.884 56.287 0.080 0.000 0.937 161 K CB -0.276 32.313 32.500 0.147 0.000 0.719 161 K HN 0.544 nan 8.250 nan 0.000 0.446 162 Q N 0.693 120.483 119.800 -0.017 0.000 2.096 162 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 162 Q C 2.054 178.017 176.000 -0.063 0.000 0.982 162 Q CA 1.718 57.506 55.803 -0.026 0.000 0.850 162 Q CB -0.092 28.632 28.738 -0.023 0.000 0.901 162 Q HN 0.346 nan 8.270 nan 0.000 0.422 163 L N -0.066 121.080 121.223 -0.130 0.000 2.083 163 L HA -0.180 4.160 4.340 0.001 0.000 0.209 163 L C 2.415 179.209 176.870 -0.127 0.000 1.083 163 L CA 0.907 55.656 54.840 -0.151 0.000 0.752 163 L CB -0.554 41.359 42.059 -0.244 0.000 0.899 163 L HN 0.338 nan 8.230 nan 0.000 0.433 164 L N -0.108 121.025 121.223 -0.148 0.000 2.093 164 L HA -0.124 4.217 4.340 0.001 0.000 0.208 164 L C 2.885 179.729 176.870 -0.043 0.000 1.085 164 L CA 0.922 55.689 54.840 -0.121 0.000 0.755 164 L CB -0.676 41.284 42.059 -0.164 0.000 0.904 164 L HN 0.223 nan 8.230 nan 0.000 0.435 165 A N 0.520 123.331 122.820 -0.015 0.000 1.972 165 A HA -0.073 4.247 4.320 0.001 0.000 0.219 165 A C 1.768 179.351 177.584 -0.001 0.000 1.169 165 A CA 1.625 53.668 52.037 0.010 0.000 0.635 165 A CB -0.661 18.354 19.000 0.025 0.000 0.810 165 A HN 0.326 nan 8.150 nan 0.000 0.446 166 K N 0.000 120.391 120.400 -0.015 0.000 2.780 166 K HA 0.000 4.320 4.320 0.001 0.000 0.191 166 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 166 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543