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 2oso_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXAFXEKIFP DILEAIRNEE IIKESKKIPX PYFGLFALVI FDKVKXXGSE DATA SEQUENCE TSLYEIGEEF GKXLSPKNIE ELKKIFKLXN FGDLEIDENK ILLKNPPYKI DATA SEQUENCE KLSNPPYQWV SKEEPIHDFI AGILAGCLEE IFYYYFVVNE VECVSQGKDK DATA SEQUENCE CVFEVKEVD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 0 G C 0.000 174.890 174.900 -0.017 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 6 K N 0.246 120.458 120.400 -0.313 0.000 2.097 6 K HA -0.002 4.313 4.320 -0.007 0.000 0.205 6 K C 1.842 178.342 176.600 -0.165 0.000 1.050 6 K CA 1.091 57.275 56.287 -0.173 0.000 0.938 6 K CB 0.031 32.459 32.500 -0.120 0.000 0.718 6 K HN 0.230 nan 8.250 nan 0.000 0.442 7 I N 0.308 120.756 120.570 -0.203 0.000 3.226 7 I HA -0.085 4.080 4.170 -0.007 0.000 0.277 7 I C 1.038 177.153 176.117 -0.003 0.000 1.243 7 I CA 0.560 61.807 61.300 -0.089 0.000 1.459 7 I CB 0.052 38.022 38.000 -0.050 0.000 1.093 7 I HN -0.040 nan 8.210 nan 0.000 0.453 8 F N 2.099 121.917 119.950 -0.220 0.000 2.095 8 F HA -0.069 4.451 4.527 -0.012 0.000 0.298 8 F C -0.192 175.188 175.800 -0.700 0.000 1.104 8 F CA 0.976 58.743 58.000 -0.389 0.000 1.232 8 F CB -2.913 35.893 39.000 -0.323 0.000 0.987 8 F HN 0.175 nan 8.300 nan 0.000 0.475 9 P HA -0.151 nan 4.420 nan 0.000 0.216 9 P C 1.049 178.203 177.300 -0.245 0.000 1.150 9 P CA 1.762 64.510 63.100 -0.586 0.000 0.837 9 P CB -0.127 31.358 31.700 -0.358 0.000 0.786 10 D N -0.285 120.018 120.400 -0.160 0.000 2.144 10 D HA -0.096 4.539 4.640 -0.007 0.000 0.200 10 D C 2.083 178.337 176.300 -0.077 0.000 0.978 10 D CA 0.801 54.747 54.000 -0.090 0.000 0.833 10 D CB -0.244 40.518 40.800 -0.063 0.000 0.961 10 D HN 0.078 nan 8.370 nan 0.000 0.470 11 I N 1.496 122.022 120.570 -0.073 0.000 2.151 11 I HA -0.235 3.931 4.170 -0.007 0.000 0.243 11 I C 2.613 178.675 176.117 -0.092 0.000 1.080 11 I CA 0.917 62.179 61.300 -0.064 0.000 1.339 11 I CB -0.969 37.008 38.000 -0.037 0.000 1.039 11 I HN 0.058 nan 8.210 nan 0.000 0.409 12 L N -0.071 121.083 121.223 -0.117 0.000 2.131 12 L HA -0.191 4.145 4.340 -0.007 0.000 0.210 12 L C 2.467 179.296 176.870 -0.068 0.000 1.092 12 L CA 1.162 55.947 54.840 -0.093 0.000 0.759 12 L CB -0.461 41.560 42.059 -0.063 0.000 0.903 12 L HN 0.308 nan 8.230 nan 0.000 0.435 13 E N 0.066 120.228 120.200 -0.063 0.000 2.046 13 E HA -0.158 4.188 4.350 -0.007 0.000 0.190 13 E C 2.338 178.910 176.600 -0.046 0.000 0.982 13 E CA 0.991 57.363 56.400 -0.046 0.000 0.800 13 E CB -0.056 29.619 29.700 -0.041 0.000 0.756 13 E HN 0.461 nan 8.360 nan 0.000 0.449 14 A N 1.829 124.619 122.820 -0.050 0.000 1.940 14 A HA -0.189 4.127 4.320 -0.007 0.000 0.219 14 A C 2.260 179.813 177.584 -0.051 0.000 1.176 14 A CA 1.495 53.505 52.037 -0.045 0.000 0.631 14 A CB -0.938 18.038 19.000 -0.041 0.000 0.814 14 A HN 0.419 nan 8.150 nan 0.000 0.446 15 I N -3.261 117.269 120.570 -0.067 0.000 2.756 15 I HA -0.124 4.042 4.170 -0.007 0.000 0.262 15 I C 1.836 177.912 176.117 -0.069 0.000 1.225 15 I CA 1.267 62.519 61.300 -0.080 0.000 1.472 15 I CB -0.245 37.683 38.000 -0.120 0.000 1.094 15 I HN 0.065 nan 8.210 nan 0.000 0.454 16 R N 0.502 120.968 120.500 -0.058 0.000 2.310 16 R HA 0.211 4.547 4.340 -0.007 0.000 0.202 16 R C 0.586 176.863 176.300 -0.038 0.000 0.933 16 R CA 0.209 56.281 56.100 -0.047 0.000 1.054 16 R CB -1.577 28.699 30.300 -0.041 0.000 0.985 16 R HN 0.531 nan 8.270 nan 0.000 0.489 17 N N 0.884 119.561 118.700 -0.037 0.000 2.626 17 N HA 0.090 4.826 4.740 -0.007 0.000 0.249 17 N C 0.271 175.764 175.510 -0.029 0.000 1.021 17 N CA -0.153 52.879 53.050 -0.030 0.000 0.886 17 N CB 1.510 39.981 38.487 -0.027 0.000 1.149 17 N HN 0.264 nan 8.380 nan 0.000 0.517 18 E N 1.611 121.796 120.200 -0.026 0.000 2.204 18 E HA -0.220 4.125 4.350 -0.007 0.000 0.195 18 E C 0.657 177.245 176.600 -0.020 0.000 0.990 18 E CA 1.090 57.475 56.400 -0.024 0.000 0.821 18 E CB 0.468 30.156 29.700 -0.021 0.000 0.750 18 E HN 0.571 nan 8.360 nan 0.000 0.477 19 E N 0.591 120.780 120.200 -0.018 0.000 2.046 19 E HA -0.118 4.228 4.350 -0.007 0.000 0.190 19 E C 1.921 178.511 176.600 -0.016 0.000 0.982 19 E CA 0.951 57.342 56.400 -0.015 0.000 0.800 19 E CB -0.103 29.589 29.700 -0.014 0.000 0.756 19 E HN 0.280 nan 8.360 nan 0.000 0.449 20 I N 0.324 120.883 120.570 -0.019 0.000 2.226 20 I HA -0.272 3.894 4.170 -0.007 0.000 0.245 20 I C 2.187 178.292 176.117 -0.020 0.000 1.100 20 I CA 1.027 62.316 61.300 -0.019 0.000 1.374 20 I CB -0.328 37.659 38.000 -0.022 0.000 1.057 20 I HN 0.187 nan 8.210 nan 0.000 0.413 21 I N 0.789 121.345 120.570 -0.023 0.000 2.179 21 I HA -0.305 3.861 4.170 -0.007 0.000 0.242 21 I C 2.519 178.625 176.117 -0.019 0.000 1.088 21 I CA 1.566 62.851 61.300 -0.025 0.000 1.357 21 I CB -0.365 37.616 38.000 -0.033 0.000 1.051 21 I HN 0.133 nan 8.210 nan 0.000 0.409 22 K N 0.281 120.671 120.400 -0.017 0.000 2.147 22 K HA -0.154 4.162 4.320 -0.007 0.000 0.205 22 K C 1.775 178.370 176.600 -0.009 0.000 1.049 22 K CA 1.024 57.304 56.287 -0.012 0.000 0.936 22 K CB -0.035 32.459 32.500 -0.010 0.000 0.722 22 K HN 0.285 nan 8.250 nan 0.000 0.446 23 E N 0.827 121.021 120.200 -0.010 0.000 2.478 23 E HA -0.020 4.325 4.350 -0.007 0.000 0.194 23 E C 0.586 177.181 176.600 -0.008 0.000 1.045 23 E CA 0.105 56.500 56.400 -0.008 0.000 0.868 23 E CB 0.319 30.013 29.700 -0.009 0.000 0.885 23 E HN 0.226 nan 8.360 nan 0.000 0.505 24 S N 0.923 116.618 115.700 -0.009 0.000 2.584 24 S HA 0.120 4.586 4.470 -0.007 0.000 0.270 24 S C 0.408 175.006 174.600 -0.003 0.000 1.346 24 S CA -0.507 57.688 58.200 -0.007 0.000 1.018 24 S CB 1.142 64.337 63.200 -0.009 0.000 0.899 24 S HN -0.114 nan 8.310 nan 0.000 0.542 25 K N 1.394 121.793 120.400 -0.001 0.000 2.382 25 K HA 0.178 4.494 4.320 -0.007 0.000 0.275 25 K C -0.271 176.335 176.600 0.011 0.000 1.009 25 K CA -0.261 56.028 56.287 0.003 0.000 0.970 25 K CB 0.314 32.814 32.500 -0.001 0.000 0.934 25 K HN 0.480 nan 8.250 nan 0.000 0.479 26 K N 3.194 123.605 120.400 0.017 0.000 2.316 26 K HA 0.301 4.616 4.320 -0.007 0.000 0.267 26 K C -0.225 176.405 176.600 0.050 0.000 1.025 26 K CA -0.459 55.845 56.287 0.029 0.000 0.896 26 K CB 1.213 33.727 32.500 0.024 0.000 1.124 26 K HN 0.579 nan 8.250 nan 0.000 0.451 27 I N 4.836 125.451 120.570 0.075 0.000 2.342 27 I HA 0.170 4.336 4.170 -0.007 0.000 0.291 27 I C -1.774 174.443 176.117 0.166 0.000 1.010 27 I CA -1.901 59.472 61.300 0.123 0.000 1.308 27 I CB 1.152 39.239 38.000 0.145 0.000 1.400 27 I HN 0.390 nan 8.210 nan 0.000 0.488 31 Y N -1.149 119.268 120.300 0.195 0.000 2.365 31 Y HA 0.147 4.692 4.550 -0.008 0.000 0.293 31 Y C 2.166 178.203 175.900 0.228 0.000 1.119 31 Y CA 0.491 58.696 58.100 0.175 0.000 1.203 31 Y CB -0.578 37.959 38.460 0.128 0.000 1.026 31 Y HN 0.027 nan 8.280 nan 0.000 0.549 32 F N 0.454 120.557 119.950 0.254 0.000 2.102 32 F HA -0.063 4.461 4.527 -0.004 0.000 0.298 32 F C 2.344 178.261 175.800 0.194 0.000 1.105 32 F CA 1.787 59.896 58.000 0.181 0.000 1.239 32 F CB -0.666 38.417 39.000 0.138 0.000 0.991 32 F HN -0.007 nan 8.300 nan 0.000 0.474 33 G N 0.312 109.378 108.800 0.442 0.000 2.408 33 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.217 33 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.217 33 G C 1.567 176.542 174.900 0.124 0.000 1.150 33 G CA 0.859 46.123 45.100 0.273 0.000 0.776 33 G HN 0.420 nan 8.290 nan 0.000 0.542 34 L N -0.244 121.077 121.223 0.163 0.000 2.083 34 L HA 0.096 4.431 4.340 -0.007 0.000 0.209 34 L C 2.395 179.330 176.870 0.110 0.000 1.083 34 L CA 1.464 56.378 54.840 0.122 0.000 0.752 34 L CB -0.635 41.527 42.059 0.172 0.000 0.899 34 L HN 0.224 nan 8.230 nan 0.000 0.433 35 F N 0.229 120.173 119.950 -0.009 0.000 2.095 35 F HA -0.264 4.261 4.527 -0.004 0.000 0.298 35 F C 2.324 178.082 175.800 -0.070 0.000 1.104 35 F CA 1.895 59.863 58.000 -0.053 0.000 1.232 35 F CB -0.566 38.358 39.000 -0.128 0.000 0.987 35 F HN 0.160 nan 8.300 nan 0.000 0.475 36 A N 0.235 123.050 122.820 -0.009 0.000 1.898 36 A HA -0.156 4.160 4.320 -0.007 0.000 0.216 36 A C 2.264 179.744 177.584 -0.172 0.000 1.181 36 A CA 1.599 53.571 52.037 -0.108 0.000 0.620 36 A CB -1.226 17.622 19.000 -0.254 0.000 0.819 36 A HN 0.586 nan 8.150 nan 0.000 0.442 37 L N -0.232 120.897 121.223 -0.158 0.000 2.046 37 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 37 L C 2.329 179.174 176.870 -0.042 0.000 1.077 37 L CA 1.623 56.390 54.840 -0.121 0.000 0.747 37 L CB -0.200 41.816 42.059 -0.071 0.000 0.896 37 L HN 0.206 nan 8.230 nan 0.000 0.432 38 V N 0.345 120.214 119.914 -0.076 0.000 2.358 38 V HA -0.298 3.818 4.120 -0.007 0.000 0.246 38 V C 2.422 178.458 176.094 -0.097 0.000 1.047 38 V CA 2.023 64.270 62.300 -0.088 0.000 1.035 38 V CB -0.359 31.394 31.823 -0.117 0.000 0.658 38 V HN 0.395 nan 8.190 nan 0.000 0.452 39 I N -0.853 119.615 120.570 -0.170 0.000 2.163 39 I HA -0.261 3.905 4.170 -0.007 0.000 0.243 39 I C 2.392 178.553 176.117 0.073 0.000 1.085 39 I CA 1.845 63.083 61.300 -0.105 0.000 1.347 39 I CB -0.497 37.411 38.000 -0.153 0.000 1.044 39 I HN 0.221 nan 8.210 nan 0.000 0.408 40 F N 1.192 121.082 119.950 -0.101 0.000 2.161 40 F HA -0.253 4.279 4.527 0.009 0.000 0.300 40 F C 2.381 178.155 175.800 -0.043 0.000 1.089 40 F CA 1.339 59.308 58.000 -0.052 0.000 1.282 40 F CB -0.821 38.158 39.000 -0.035 0.000 1.010 40 F HN 0.167 nan 8.300 nan 0.000 0.485 41 D N 0.052 120.532 120.400 0.134 0.000 2.149 41 D HA -0.173 4.463 4.640 -0.007 0.000 0.198 41 D C 2.173 178.482 176.300 0.016 0.000 0.990 41 D CA 1.144 55.176 54.000 0.054 0.000 0.839 41 D CB 0.004 40.820 40.800 0.027 0.000 0.948 41 D HN 0.310 nan 8.370 nan 0.000 0.460 42 K N 0.545 120.943 120.400 -0.004 0.000 2.044 42 K HA -0.034 4.281 4.320 -0.007 0.000 0.204 42 K C 2.357 178.934 176.600 -0.038 0.000 1.049 42 K CA 0.227 56.499 56.287 -0.024 0.000 0.945 42 K CB -0.412 32.066 32.500 -0.038 0.000 0.724 42 K HN 0.026 nan 8.250 nan 0.000 0.440 43 V N 2.393 122.267 119.914 -0.067 0.000 2.231 43 V HA -0.302 3.814 4.120 -0.007 0.000 0.250 43 V C 1.881 177.929 176.094 -0.076 0.000 1.058 43 V CA 2.493 64.726 62.300 -0.112 0.000 1.022 43 V CB -0.941 30.724 31.823 -0.263 0.000 0.640 43 V HN 0.512 nan 8.190 nan 0.000 0.445 48 S N -0.258 115.419 115.700 -0.039 0.000 2.788 48 S HA 0.940 5.405 4.470 -0.007 0.000 0.291 48 S C -0.435 174.123 174.600 -0.069 0.000 1.061 48 S CA -0.620 57.552 58.200 -0.048 0.000 0.923 48 S CB 2.012 65.182 63.200 -0.050 0.000 1.339 48 S HN 0.296 nan 8.310 nan 0.000 0.591 49 E N -1.005 119.143 120.200 -0.087 0.000 2.381 49 E HA 0.664 5.010 4.350 -0.007 0.000 0.286 49 E C -0.910 175.621 176.600 -0.116 0.000 0.960 49 E CA -0.225 56.117 56.400 -0.095 0.000 0.793 49 E CB 1.774 31.451 29.700 -0.039 0.000 1.225 49 E HN 0.784 nan 8.360 nan 0.000 0.420 50 T N 0.675 115.131 114.554 -0.164 0.000 2.637 50 T HA 0.777 5.122 4.350 -0.007 0.000 0.303 50 T C -1.467 173.256 174.700 0.038 0.000 1.288 50 T CA 0.211 62.256 62.100 -0.091 0.000 1.040 50 T CB 0.501 69.288 68.868 -0.136 0.000 1.644 50 T HN 0.645 nan 8.240 nan 0.000 0.480 51 S N -0.148 115.660 115.700 0.180 0.000 2.627 51 S HA 0.582 5.048 4.470 -0.007 0.000 0.283 51 S C 1.009 175.893 174.600 0.472 0.000 1.127 51 S CA -0.862 57.558 58.200 0.368 0.000 0.863 51 S CB 1.072 64.443 63.200 0.284 0.000 1.121 51 S HN 0.659 nan 8.310 nan 0.000 0.479 52 L N 0.404 121.905 121.223 0.462 0.000 2.079 52 L HA -0.073 4.263 4.340 -0.007 0.000 0.210 52 L C 2.291 179.437 176.870 0.460 0.000 1.081 52 L CA 1.693 56.777 54.840 0.407 0.000 0.752 52 L CB -0.581 41.614 42.059 0.228 0.000 0.896 52 L HN 0.883 nan 8.230 nan 0.000 0.433 53 Y N 1.106 121.571 120.300 0.275 0.000 2.114 53 Y HA -0.293 4.252 4.550 -0.010 0.000 0.284 53 Y C 2.497 178.528 175.900 0.218 0.000 1.143 53 Y CA 1.941 60.179 58.100 0.229 0.000 1.135 53 Y CB -0.076 38.488 38.460 0.174 0.000 0.980 53 Y HN 0.178 nan 8.280 nan 0.000 0.499 54 E N -0.279 120.109 120.200 0.312 0.000 2.106 54 E HA -0.193 4.153 4.350 -0.007 0.000 0.192 54 E C 2.125 178.820 176.600 0.158 0.000 0.984 54 E CA 1.244 57.755 56.400 0.184 0.000 0.806 54 E CB -0.111 29.713 29.700 0.205 0.000 0.750 54 E HN 0.434 nan 8.360 nan 0.000 0.458 55 I N 0.953 121.674 120.570 0.253 0.000 2.226 55 I HA -0.169 3.996 4.170 -0.007 0.000 0.245 55 I C 2.538 178.884 176.117 0.382 0.000 1.100 55 I CA 1.502 62.991 61.300 0.316 0.000 1.374 55 I CB -1.677 36.549 38.000 0.377 0.000 1.057 55 I HN 0.153 nan 8.210 nan 0.000 0.413 56 G N 0.763 109.777 108.800 0.357 0.000 2.440 56 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.218 56 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.218 56 G C 1.541 176.428 174.900 -0.022 0.000 1.154 56 G CA 0.642 45.749 45.100 0.011 0.000 0.767 56 G HN 0.458 nan 8.290 nan 0.000 0.552 57 E N 0.290 120.433 120.200 -0.096 0.000 2.070 57 E HA -0.160 4.186 4.350 -0.007 0.000 0.197 57 E C 2.495 179.125 176.600 0.051 0.000 1.004 57 E CA 1.205 57.564 56.400 -0.069 0.000 0.805 57 E CB -0.086 29.558 29.700 -0.093 0.000 0.744 57 E HN 0.373 nan 8.360 nan 0.000 0.451 58 E N 0.250 120.514 120.200 0.107 0.000 2.106 58 E HA -0.158 4.188 4.350 -0.007 0.000 0.192 58 E C 1.892 178.583 176.600 0.150 0.000 0.984 58 E CA 0.588 57.060 56.400 0.120 0.000 0.806 58 E CB -0.326 29.451 29.700 0.128 0.000 0.750 58 E HN 0.232 nan 8.360 nan 0.000 0.458 59 F N 1.585 121.572 119.950 0.061 0.000 2.095 59 F HA -0.149 4.372 4.527 -0.010 0.000 0.298 59 F C 2.303 178.096 175.800 -0.012 0.000 1.104 59 F CA 1.927 59.963 58.000 0.059 0.000 1.232 59 F CB -0.526 38.562 39.000 0.146 0.000 0.987 59 F HN 0.045 nan 8.300 nan 0.000 0.475 60 G N 0.218 109.144 108.800 0.210 0.000 2.459 60 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.217 60 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.217 60 G C 1.076 175.988 174.900 0.020 0.000 1.183 60 G CA 0.637 45.790 45.100 0.089 0.000 0.776 60 G HN 0.353 nan 8.290 nan 0.000 0.552 64 S N 2.102 117.764 115.700 -0.062 0.000 3.524 64 S HA -0.078 4.388 4.470 -0.007 0.000 0.377 64 S C -2.084 172.479 174.600 -0.062 0.000 0.949 64 S CA -0.036 58.132 58.200 -0.054 0.000 1.264 64 S CB -0.805 62.367 63.200 -0.046 0.000 0.918 64 S HN 0.243 nan 8.310 nan 0.000 0.517 65 P HA 0.231 nan 4.420 nan 0.000 0.271 65 P C 0.521 177.756 177.300 -0.109 0.000 1.216 65 P CA -0.308 62.745 63.100 -0.079 0.000 0.776 65 P CB 0.820 32.474 31.700 -0.077 0.000 0.881 66 K N 0.883 121.221 120.400 -0.104 0.000 2.400 66 K HA 0.065 4.380 4.320 -0.007 0.000 0.194 66 K C 0.822 177.320 176.600 -0.170 0.000 1.033 66 K CA 0.837 57.053 56.287 -0.119 0.000 1.021 66 K CB -0.844 31.605 32.500 -0.085 0.000 0.808 66 K HN 0.861 nan 8.250 nan 0.000 0.505 67 N N -2.515 116.080 118.700 -0.176 0.000 3.116 67 N HA 0.215 4.950 4.740 -0.007 0.000 0.244 67 N C 0.243 175.643 175.510 -0.183 0.000 1.485 67 N CA -0.791 52.134 53.050 -0.208 0.000 0.884 67 N CB -0.047 38.360 38.487 -0.133 0.000 1.415 67 N HN -0.253 nan 8.380 nan 0.000 0.524 68 I N -0.426 120.046 120.570 -0.165 0.000 2.286 68 I HA -0.094 4.072 4.170 -0.007 0.000 0.248 68 I C 1.875 177.939 176.117 -0.088 0.000 1.115 68 I CA 1.471 62.700 61.300 -0.118 0.000 1.392 68 I CB -1.041 36.923 38.000 -0.059 0.000 1.065 68 I HN 0.722 nan 8.210 nan 0.000 0.418 69 E N 0.969 121.128 120.200 -0.069 0.000 2.072 69 E HA -0.232 4.114 4.350 -0.007 0.000 0.191 69 E C 2.129 178.702 176.600 -0.046 0.000 0.985 69 E CA 1.233 57.603 56.400 -0.049 0.000 0.801 69 E CB -0.117 29.561 29.700 -0.038 0.000 0.750 69 E HN 0.463 nan 8.360 nan 0.000 0.452 70 E N -0.624 119.543 120.200 -0.055 0.000 2.106 70 E HA -0.175 4.171 4.350 -0.007 0.000 0.192 70 E C 1.943 178.525 176.600 -0.030 0.000 0.984 70 E CA 0.789 57.163 56.400 -0.044 0.000 0.806 70 E CB -0.135 29.531 29.700 -0.057 0.000 0.750 70 E HN 0.188 nan 8.360 nan 0.000 0.458 71 L N 1.616 122.807 121.223 -0.054 0.000 2.012 71 L HA -0.205 4.131 4.340 -0.007 0.000 0.210 71 L C 1.837 178.706 176.870 -0.003 0.000 1.073 71 L CA 1.943 56.760 54.840 -0.038 0.000 0.748 71 L CB -0.407 41.580 42.059 -0.120 0.000 0.891 71 L HN -0.006 nan 8.230 nan 0.000 0.431 72 K N -0.642 119.729 120.400 -0.048 0.000 2.057 72 K HA -0.219 4.097 4.320 -0.007 0.000 0.207 72 K C 2.221 178.852 176.600 0.051 0.000 1.049 72 K CA 1.605 57.874 56.287 -0.029 0.000 0.931 72 K CB -0.218 32.255 32.500 -0.045 0.000 0.714 72 K HN 0.300 nan 8.250 nan 0.000 0.440 73 K N 1.300 121.719 120.400 0.031 0.000 2.025 73 K HA -0.110 4.206 4.320 -0.007 0.000 0.207 73 K C 2.077 178.707 176.600 0.051 0.000 1.049 73 K CA 1.186 57.492 56.287 0.032 0.000 0.933 73 K CB -0.086 32.417 32.500 0.005 0.000 0.714 73 K HN 0.047 nan 8.250 nan 0.000 0.438 74 I N 0.534 121.142 120.570 0.064 0.000 2.194 74 I HA -0.301 3.865 4.170 -0.007 0.000 0.246 74 I C 2.021 178.170 176.117 0.054 0.000 1.093 74 I CA 1.301 62.629 61.300 0.046 0.000 1.355 74 I CB -0.275 37.761 38.000 0.061 0.000 1.046 74 I HN 0.107 nan 8.210 nan 0.000 0.413 75 F N 1.128 121.046 119.950 -0.053 0.000 2.171 75 F HA -0.183 4.339 4.527 -0.007 0.000 0.300 75 F C 2.451 178.251 175.800 0.001 0.000 1.090 75 F CA 1.331 59.319 58.000 -0.020 0.000 1.293 75 F CB -0.416 38.588 39.000 0.006 0.000 1.013 75 F HN -0.089 nan 8.300 nan 0.000 0.486 76 K N 0.322 120.809 120.400 0.144 0.000 2.057 76 K HA -0.036 4.279 4.320 -0.007 0.000 0.206 76 K C 1.214 177.824 176.600 0.018 0.000 1.050 76 K CA 0.549 56.880 56.287 0.074 0.000 0.935 76 K CB -0.812 31.721 32.500 0.054 0.000 0.715 76 K HN 0.232 nan 8.250 nan 0.000 0.439 80 F N 0.645 120.506 119.950 -0.148 0.000 2.765 80 F HA 0.591 5.113 4.527 -0.009 0.000 0.302 80 F C 1.674 177.480 175.800 0.009 0.000 1.111 80 F CA 0.759 58.660 58.000 -0.166 0.000 1.359 80 F CB 0.130 38.850 39.000 -0.466 0.000 1.097 80 F HN 0.225 nan 8.300 nan 0.000 0.577 81 G N 0.002 108.924 108.800 0.203 0.000 2.422 81 G HA2 -0.129 3.826 3.960 -0.007 0.000 0.607 81 G HA3 -0.129 3.826 3.960 -0.007 0.000 0.607 81 G C -1.446 173.558 174.900 0.172 0.000 1.270 81 G CA -1.019 44.171 45.100 0.150 0.000 0.992 81 G HN -0.032 nan 8.290 nan 0.000 0.499 82 D N 0.741 121.200 120.400 0.100 0.000 2.412 82 D HA 0.403 5.039 4.640 -0.007 0.000 0.224 82 D C -0.234 176.080 176.300 0.023 0.000 1.093 82 D CA -0.330 53.705 54.000 0.060 0.000 0.850 82 D CB 2.093 42.914 40.800 0.036 0.000 1.046 82 D HN 0.270 nan 8.370 nan 0.000 0.507 83 L N 2.511 123.716 121.223 -0.030 0.000 2.319 83 L HA 0.139 4.475 4.340 -0.007 0.000 0.280 83 L C 0.195 177.012 176.870 -0.088 0.000 1.099 83 L CA -0.070 54.688 54.840 -0.138 0.000 0.828 83 L CB 0.560 42.399 42.059 -0.368 0.000 1.150 83 L HN 0.204 nan 8.230 nan 0.000 0.442 84 E N 6.948 127.114 120.200 -0.057 0.000 2.081 84 E HA 0.469 4.814 4.350 -0.007 0.000 0.276 84 E C -1.026 175.550 176.600 -0.040 0.000 0.950 84 E CA -0.095 56.285 56.400 -0.032 0.000 0.776 84 E CB 1.191 30.890 29.700 -0.003 0.000 1.094 84 E HN 0.473 nan 8.360 nan 0.000 0.402 85 I N 1.965 122.504 120.570 -0.051 0.000 2.512 85 I HA 0.175 4.341 4.170 -0.007 0.000 0.287 85 I C -0.736 175.357 176.117 -0.041 0.000 1.069 85 I CA -0.918 60.350 61.300 -0.054 0.000 1.056 85 I CB 1.972 39.922 38.000 -0.085 0.000 1.229 85 I HN 0.355 nan 8.210 nan 0.000 0.429 86 D N 5.874 126.253 120.400 -0.034 0.000 2.441 86 D HA 0.049 4.685 4.640 -0.007 0.000 0.221 86 D C 0.948 177.220 176.300 -0.048 0.000 1.156 86 D CA 0.175 54.158 54.000 -0.029 0.000 0.896 86 D CB 1.022 41.813 40.800 -0.015 0.000 1.028 86 D HN 0.690 nan 8.370 nan 0.000 0.509 87 E N 3.194 123.374 120.200 -0.032 0.000 2.072 87 E HA -0.215 4.131 4.350 -0.007 0.000 0.191 87 E C 0.879 177.464 176.600 -0.026 0.000 0.985 87 E CA 0.826 57.216 56.400 -0.017 0.000 0.801 87 E CB 0.241 29.951 29.700 0.018 0.000 0.750 87 E HN 0.287 nan 8.360 nan 0.000 0.452 88 N N 0.826 119.517 118.700 -0.015 0.000 2.223 88 N HA -0.156 4.580 4.740 -0.007 0.000 0.185 88 N C 1.513 177.011 175.510 -0.021 0.000 1.016 88 N CA 1.032 54.075 53.050 -0.010 0.000 0.863 88 N CB -0.167 38.319 38.487 -0.002 0.000 0.983 88 N HN 0.208 nan 8.380 nan 0.000 0.429 89 K N 0.639 121.022 120.400 -0.029 0.000 2.103 89 K HA 0.080 4.396 4.320 -0.007 0.000 0.204 89 K C 1.921 178.489 176.600 -0.054 0.000 1.052 89 K CA 0.507 56.783 56.287 -0.018 0.000 0.945 89 K CB -0.027 32.473 32.500 0.001 0.000 0.722 89 K HN 0.047 nan 8.250 nan 0.000 0.443 90 I N 1.371 121.831 120.570 -0.183 0.000 2.208 90 I HA -0.326 3.840 4.170 -0.007 0.000 0.245 90 I C 2.097 178.039 176.117 -0.293 0.000 1.097 90 I CA 1.217 62.227 61.300 -0.484 0.000 1.363 90 I CB -0.158 37.422 38.000 -0.699 0.000 1.051 90 I HN 0.204 nan 8.210 nan 0.000 0.413 91 L N -0.131 120.992 121.223 -0.168 0.000 2.083 91 L HA -0.222 4.114 4.340 -0.007 0.000 0.209 91 L C 2.374 179.238 176.870 -0.009 0.000 1.083 91 L CA 1.318 56.114 54.840 -0.074 0.000 0.752 91 L CB -0.411 41.638 42.059 -0.017 0.000 0.899 91 L HN 0.297 nan 8.230 nan 0.000 0.433 92 L N -1.223 120.002 121.223 0.003 0.000 2.249 92 L HA 0.008 4.344 4.340 -0.007 0.000 0.207 92 L C 1.012 177.914 176.870 0.052 0.000 1.090 92 L CA 0.581 55.437 54.840 0.027 0.000 0.802 92 L CB -0.019 42.053 42.059 0.021 0.000 0.947 92 L HN 0.121 nan 8.230 nan 0.000 0.453 93 K N 0.217 120.672 120.400 0.091 0.000 2.139 93 K HA 0.274 4.589 4.320 -0.007 0.000 0.243 93 K C -0.486 176.221 176.600 0.179 0.000 0.983 93 K CA -0.899 55.465 56.287 0.128 0.000 0.890 93 K CB 1.004 33.599 32.500 0.158 0.000 1.090 93 K HN -0.079 nan 8.250 nan 0.000 0.445 94 N N 2.440 121.191 118.700 0.084 0.000 2.503 94 N HA 0.227 4.963 4.740 -0.007 0.000 0.267 94 N C -2.284 173.120 175.510 -0.176 0.000 1.214 94 N CA -1.125 51.926 53.050 0.003 0.000 0.959 94 N CB 0.227 38.687 38.487 -0.044 0.000 1.142 94 N HN 0.374 nan 8.380 nan 0.000 0.455 95 P HA 0.262 nan 4.420 nan 0.000 0.274 95 P C -2.435 174.617 177.300 -0.413 0.000 1.256 95 P CA -0.838 61.717 63.100 -0.908 0.000 0.795 95 P CB -0.450 30.822 31.700 -0.715 0.000 1.038 96 P HA 0.232 nan 4.420 nan 0.000 0.277 96 P C -0.924 176.141 177.300 -0.391 0.000 1.240 96 P CA 0.139 63.014 63.100 -0.374 0.000 0.798 96 P CB 0.346 31.968 31.700 -0.129 0.000 0.979 97 Y N -0.576 119.764 120.300 0.066 0.000 2.596 97 Y HA 0.577 5.122 4.550 -0.008 0.000 0.326 97 Y C 0.948 176.883 175.900 0.057 0.000 1.167 97 Y CA -0.733 57.396 58.100 0.047 0.000 1.246 97 Y CB 1.410 39.890 38.460 0.034 0.000 1.347 97 Y HN 0.125 nan 8.280 nan 0.000 0.515 98 K N 2.195 122.732 120.400 0.228 0.000 2.427 98 K HA 0.650 4.966 4.320 -0.007 0.000 0.252 98 K C -1.373 175.309 176.600 0.135 0.000 0.931 98 K CA -0.688 55.694 56.287 0.158 0.000 0.793 98 K CB 2.678 35.241 32.500 0.105 0.000 1.211 98 K HN 0.712 nan 8.250 nan 0.000 0.426 99 I N -1.358 119.302 120.570 0.150 0.000 2.828 99 I HA 0.563 4.728 4.170 -0.007 0.000 0.302 99 I C -1.225 175.006 176.117 0.191 0.000 1.101 99 I CA -1.012 60.354 61.300 0.111 0.000 1.031 99 I CB 2.276 40.294 38.000 0.030 0.000 1.231 99 I HN 0.370 nan 8.210 nan 0.000 0.427 100 K N 3.527 124.004 120.400 0.127 0.000 2.328 100 K HA 0.673 4.988 4.320 -0.007 0.000 0.246 100 K C -1.662 175.021 176.600 0.138 0.000 0.955 100 K CA -0.912 55.465 56.287 0.149 0.000 0.817 100 K CB 3.053 35.593 32.500 0.066 0.000 1.208 100 K HN 0.519 nan 8.250 nan 0.000 0.432 101 L N 0.895 122.232 121.223 0.191 0.000 2.349 101 L HA 0.378 4.714 4.340 -0.007 0.000 0.278 101 L C -0.904 176.003 176.870 0.062 0.000 0.996 101 L CA 0.002 54.921 54.840 0.131 0.000 0.825 101 L CB 1.973 44.172 42.059 0.234 0.000 1.243 101 L HN 0.505 nan 8.230 nan 0.000 0.412 102 S N 3.370 119.095 115.700 0.042 0.000 2.565 102 S HA 0.370 4.836 4.470 -0.007 0.000 0.290 102 S C 0.125 174.739 174.600 0.024 0.000 1.150 102 S CA -0.304 57.911 58.200 0.025 0.000 1.058 102 S CB 0.952 64.165 63.200 0.023 0.000 1.032 102 S HN 0.780 nan 8.310 nan 0.000 0.510 103 N N 1.679 120.386 118.700 0.011 0.000 2.714 103 N HA -0.107 4.629 4.740 -0.007 0.000 0.253 103 N C -2.643 172.857 175.510 -0.016 0.000 1.024 103 N CA 0.313 53.367 53.050 0.007 0.000 0.726 103 N CB -0.628 37.871 38.487 0.021 0.000 0.908 103 N HN 0.311 nan 8.380 nan 0.000 0.542 104 P HA 0.370 nan 4.420 nan 0.000 0.277 104 P C -2.577 174.619 177.300 -0.174 0.000 1.271 104 P CA -1.000 61.998 63.100 -0.171 0.000 0.795 104 P CB 0.340 31.841 31.700 -0.330 0.000 1.101 105 P HA 0.107 nan 4.420 nan 0.000 0.275 105 P C -0.644 176.563 177.300 -0.154 0.000 1.266 105 P CA 0.095 62.977 63.100 -0.364 0.000 0.793 105 P CB -0.226 31.001 31.700 -0.788 0.000 1.074 106 Y N -2.622 117.541 120.300 -0.228 0.000 4.032 106 Y HA -0.211 4.335 4.550 -0.008 0.000 0.230 106 Y C 1.492 176.996 175.900 -0.660 0.000 1.202 106 Y CA 0.545 58.206 58.100 -0.731 0.000 1.878 106 Y CB -3.322 34.777 38.460 -0.602 0.000 1.586 106 Y HN 0.417 nan 8.280 nan 0.000 0.673 107 Q N -0.438 119.218 119.800 -0.240 0.000 2.369 107 Q HA -0.128 4.208 4.340 -0.007 0.000 0.206 107 Q C 1.840 177.812 176.000 -0.047 0.000 0.963 107 Q CA 1.339 57.088 55.803 -0.091 0.000 0.894 107 Q CB -0.241 28.504 28.738 0.012 0.000 0.965 107 Q HN 0.882 nan 8.270 nan 0.000 0.475 108 W N -0.404 120.936 121.300 0.067 0.000 3.077 108 W HA 0.189 4.843 4.660 -0.008 0.000 0.245 108 W C -0.223 176.318 176.519 0.037 0.000 1.316 108 W CA -0.028 57.344 57.345 0.045 0.000 1.537 108 W CB -0.242 29.242 29.460 0.040 0.000 1.131 108 W HN -0.220 nan 8.180 nan 0.000 0.695 109 V N 2.566 122.281 119.914 -0.332 0.000 2.407 109 V HA 0.233 4.349 4.120 -0.007 0.000 0.278 109 V C 0.342 176.350 176.094 -0.142 0.000 1.037 109 V CA -0.342 61.791 62.300 -0.278 0.000 0.900 109 V CB 1.280 32.767 31.823 -0.560 0.000 0.983 109 V HN 0.063 nan 8.190 nan 0.000 0.459 110 S N 5.191 120.848 115.700 -0.070 0.000 2.449 110 S HA 0.754 5.219 4.470 -0.007 0.000 0.310 110 S C -0.737 173.819 174.600 -0.074 0.000 1.096 110 S CA -0.640 57.524 58.200 -0.060 0.000 1.095 110 S CB 0.766 63.955 63.200 -0.019 0.000 1.007 110 S HN 0.798 nan 8.310 nan 0.000 0.474 111 K N 2.946 123.295 120.400 -0.085 0.000 2.542 111 K HA 0.341 4.656 4.320 -0.007 0.000 0.259 111 K C 0.378 176.936 176.600 -0.070 0.000 0.932 111 K CA -0.477 55.759 56.287 -0.085 0.000 0.820 111 K CB 1.233 33.658 32.500 -0.126 0.000 1.345 111 K HN 0.649 nan 8.250 nan 0.000 0.432 112 E N 0.911 121.077 120.200 -0.056 0.000 2.204 112 E HA -0.139 4.207 4.350 -0.007 0.000 0.194 112 E C -0.321 176.248 176.600 -0.053 0.000 0.989 112 E CA 0.959 57.331 56.400 -0.047 0.000 0.824 112 E CB 0.293 29.971 29.700 -0.038 0.000 0.756 112 E HN 0.385 nan 8.360 nan 0.000 0.477 113 E N 0.477 120.640 120.200 -0.063 0.000 2.207 113 E HA 0.212 4.558 4.350 -0.007 0.000 0.270 113 E C -2.602 173.950 176.600 -0.082 0.000 0.927 113 E CA -2.834 53.528 56.400 -0.063 0.000 0.799 113 E CB 1.538 31.204 29.700 -0.056 0.000 1.172 113 E HN -0.224 nan 8.360 nan 0.000 0.404 114 P HA 0.001 nan 4.420 nan 0.000 0.267 114 P C 0.014 177.252 177.300 -0.103 0.000 1.200 114 P CA 0.465 63.514 63.100 -0.085 0.000 0.772 114 P CB 0.360 32.015 31.700 -0.075 0.000 0.855 115 I N -1.670 118.792 120.570 -0.180 0.000 4.288 115 I HA 0.239 4.405 4.170 -0.007 0.000 0.331 115 I C 0.227 176.195 176.117 -0.249 0.000 1.322 115 I CA 0.155 61.279 61.300 -0.293 0.000 1.149 115 I CB -0.253 37.462 38.000 -0.474 0.000 1.112 115 I HN 0.196 nan 8.210 nan 0.000 0.403 116 H N 2.057 121.181 119.070 0.092 0.000 2.557 116 H HA 0.223 4.775 4.556 -0.007 0.000 0.236 116 H C 0.347 175.857 175.328 0.303 0.000 1.676 116 H CA -0.302 55.871 56.048 0.209 0.000 1.197 116 H CB 0.016 29.944 29.762 0.277 0.000 1.604 116 H HN 0.202 nan 8.280 nan 0.000 0.509 117 D N 0.331 120.915 120.400 0.308 0.000 2.117 117 D HA -0.201 4.435 4.640 -0.007 0.000 0.197 117 D C 1.787 178.346 176.300 0.433 0.000 0.987 117 D CA 0.847 55.066 54.000 0.365 0.000 0.829 117 D CB -0.122 40.846 40.800 0.278 0.000 0.961 117 D HN 0.398 nan 8.370 nan 0.000 0.460 118 F N 1.318 121.408 119.950 0.232 0.000 2.095 118 F HA -0.140 4.382 4.527 -0.008 0.000 0.298 118 F C 2.085 177.988 175.800 0.172 0.000 1.104 118 F CA 1.160 59.270 58.000 0.183 0.000 1.232 118 F CB -0.437 38.670 39.000 0.179 0.000 0.987 118 F HN -0.100 nan 8.300 nan 0.000 0.475 119 I N 0.126 120.766 120.570 0.116 0.000 2.286 119 I HA -0.321 3.845 4.170 -0.007 0.000 0.248 119 I C 2.639 178.734 176.117 -0.037 0.000 1.115 119 I CA 1.209 62.523 61.300 0.022 0.000 1.392 119 I CB -0.872 37.234 38.000 0.177 0.000 1.065 119 I HN 0.262 nan 8.210 nan 0.000 0.418 120 A N 0.772 123.675 122.820 0.138 0.000 1.902 120 A HA -0.110 4.205 4.320 -0.007 0.000 0.217 120 A C 2.428 180.042 177.584 0.050 0.000 1.181 120 A CA 1.814 53.957 52.037 0.176 0.000 0.623 120 A CB -1.339 18.000 19.000 0.564 0.000 0.818 120 A HN 0.456 nan 8.150 nan 0.000 0.443 121 G N 0.096 108.806 108.800 -0.150 0.000 2.421 121 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.216 121 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.216 121 G C 1.531 176.250 174.900 -0.301 0.000 1.171 121 G CA 1.085 45.820 45.100 -0.607 0.000 0.775 121 G HN 0.463 nan 8.290 nan 0.000 0.543 122 I N 0.387 120.806 120.570 -0.253 0.000 2.151 122 I HA -0.196 3.970 4.170 -0.007 0.000 0.243 122 I C 2.750 178.833 176.117 -0.055 0.000 1.080 122 I CA 0.854 62.067 61.300 -0.144 0.000 1.339 122 I CB -0.203 37.692 38.000 -0.176 0.000 1.039 122 I HN 0.141 nan 8.210 nan 0.000 0.409 123 L N 0.235 121.402 121.223 -0.093 0.000 2.083 123 L HA -0.196 4.140 4.340 -0.007 0.000 0.209 123 L C 2.830 179.644 176.870 -0.092 0.000 1.083 123 L CA 1.268 56.024 54.840 -0.140 0.000 0.752 123 L CB -0.657 41.230 42.059 -0.287 0.000 0.899 123 L HN 0.250 nan 8.230 nan 0.000 0.433 124 A N 0.174 122.971 122.820 -0.038 0.000 1.902 124 A HA -0.123 4.192 4.320 -0.007 0.000 0.217 124 A C 2.384 180.020 177.584 0.086 0.000 1.181 124 A CA 1.752 53.833 52.037 0.073 0.000 0.623 124 A CB -1.195 17.874 19.000 0.115 0.000 0.818 124 A HN 0.440 nan 8.150 nan 0.000 0.443 125 G N -1.055 107.755 108.800 0.017 0.000 2.402 125 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.216 125 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.216 125 G C 1.579 176.499 174.900 0.034 0.000 1.162 125 G CA 1.269 46.395 45.100 0.044 0.000 0.777 125 G HN 0.517 nan 8.290 nan 0.000 0.539 126 C N 0.258 119.555 119.300 -0.005 0.000 2.429 126 C HA 0.103 4.559 4.460 -0.007 0.000 0.277 126 C C 2.896 177.836 174.990 -0.084 0.000 1.262 126 C CA 0.406 59.400 59.018 -0.039 0.000 1.733 126 C CB -1.034 26.683 27.740 -0.040 0.000 2.010 126 C HN 0.414 nan 8.230 nan 0.000 0.483 127 L N 0.596 121.752 121.223 -0.112 0.000 2.093 127 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 127 L C 2.688 179.596 176.870 0.065 0.000 1.085 127 L CA 1.596 56.316 54.840 -0.199 0.000 0.755 127 L CB -0.723 40.978 42.059 -0.598 0.000 0.904 127 L HN 0.471 nan 8.230 nan 0.000 0.435 128 E N 0.168 120.524 120.200 0.260 0.000 2.051 128 E HA -0.244 4.102 4.350 -0.007 0.000 0.192 128 E C 2.004 178.679 176.600 0.124 0.000 0.991 128 E CA 1.113 57.714 56.400 0.334 0.000 0.799 128 E CB 0.163 30.034 29.700 0.284 0.000 0.748 128 E HN 0.346 nan 8.360 nan 0.000 0.449 129 E N 0.443 120.668 120.200 0.042 0.000 2.118 129 E HA -0.193 4.152 4.350 -0.007 0.000 0.195 129 E C 2.179 178.735 176.600 -0.073 0.000 0.992 129 E CA 1.030 57.422 56.400 -0.013 0.000 0.804 129 E CB -0.196 29.484 29.700 -0.033 0.000 0.741 129 E HN 0.468 nan 8.360 nan 0.000 0.458 130 I N -0.800 119.662 120.570 -0.181 0.000 2.277 130 I HA -0.186 3.980 4.170 -0.007 0.000 0.243 130 I C 1.490 177.354 176.117 -0.422 0.000 1.094 130 I CA 0.887 61.928 61.300 -0.433 0.000 1.393 130 I CB -0.007 37.502 38.000 -0.819 0.000 1.078 130 I HN -0.035 nan 8.210 nan 0.000 0.417 131 F N -1.968 118.024 119.950 0.069 0.000 2.706 131 F HA 0.163 4.685 4.527 -0.008 0.000 0.308 131 F C 1.006 176.769 175.800 -0.061 0.000 1.095 131 F CA -0.488 57.548 58.000 0.059 0.000 1.244 131 F CB 0.005 39.157 39.000 0.253 0.000 1.063 131 F HN 0.014 nan 8.300 nan 0.000 0.582 132 Y N -1.901 118.401 120.300 0.004 0.000 2.825 132 Y HA -0.400 4.146 4.550 -0.006 0.000 0.474 132 Y C -0.088 175.716 175.900 -0.159 0.000 1.332 132 Y CA 0.311 58.323 58.100 -0.148 0.000 2.426 132 Y CB -1.568 36.724 38.460 -0.280 0.000 0.958 132 Y HN -0.066 nan 8.280 nan 0.000 0.507 133 Y N 1.191 121.509 120.300 0.031 0.000 2.550 133 Y HA 0.265 4.810 4.550 -0.008 0.000 0.343 133 Y C 0.443 176.110 175.900 -0.389 0.000 1.245 133 Y CA 0.063 57.966 58.100 -0.328 0.000 1.462 133 Y CB -0.204 37.966 38.460 -0.483 0.000 1.340 133 Y HN 0.015 nan 8.280 nan 0.000 0.604 134 Y N 1.707 121.940 120.300 -0.112 0.000 2.442 134 Y HA 0.243 4.790 4.550 -0.005 0.000 0.330 134 Y C -0.448 175.315 175.900 -0.228 0.000 1.129 134 Y CA -0.502 57.555 58.100 -0.071 0.000 1.365 134 Y CB -0.162 38.272 38.460 -0.043 0.000 1.233 134 Y HN 0.306 nan 8.280 nan 0.000 0.529 135 F N 1.165 121.297 119.950 0.304 0.000 2.532 135 F HA 0.628 5.150 4.527 -0.008 0.000 0.321 135 F C -0.551 175.382 175.800 0.221 0.000 1.089 135 F CA -1.185 56.958 58.000 0.239 0.000 0.926 135 F CB 1.566 40.706 39.000 0.233 0.000 1.168 135 F HN 0.010 nan 8.300 nan 0.000 0.459 136 V N 3.625 123.763 119.914 0.374 0.000 2.417 136 V HA 0.558 4.673 4.120 -0.007 0.000 0.291 136 V C -0.732 175.559 176.094 0.328 0.000 1.024 136 V CA -0.781 61.717 62.300 0.329 0.000 0.861 136 V CB 1.793 33.732 31.823 0.192 0.000 0.985 136 V HN 0.500 nan 8.190 nan 0.000 0.436 137 V N 4.275 124.419 119.914 0.382 0.000 2.409 137 V HA 0.517 4.633 4.120 -0.007 0.000 0.291 137 V C -0.417 175.879 176.094 0.337 0.000 1.020 137 V CA -0.639 61.866 62.300 0.342 0.000 0.848 137 V CB 1.820 33.821 31.823 0.296 0.000 0.990 137 V HN 0.915 nan 8.190 nan 0.000 0.430 138 N N 2.818 121.678 118.700 0.266 0.000 2.399 138 N HA 0.270 5.005 4.740 -0.007 0.000 0.284 138 N C -0.751 174.873 175.510 0.189 0.000 1.025 138 N CA -0.534 52.625 53.050 0.182 0.000 0.885 138 N CB 2.069 40.605 38.487 0.082 0.000 1.339 138 N HN 0.796 nan 8.380 nan 0.000 0.487 139 E N 2.646 122.936 120.200 0.151 0.000 2.223 139 E HA 0.194 4.540 4.350 -0.007 0.000 0.282 139 E C 0.573 177.111 176.600 -0.103 0.000 1.046 139 E CA -0.399 55.944 56.400 -0.094 0.000 0.857 139 E CB 0.717 30.308 29.700 -0.182 0.000 1.055 139 E HN 0.555 nan 8.360 nan 0.000 0.409 140 V N 0.759 120.589 119.914 -0.139 0.000 3.635 140 V HA 0.338 4.454 4.120 -0.007 0.000 0.266 140 V C 0.123 176.155 176.094 -0.104 0.000 1.316 140 V CA 0.077 62.326 62.300 -0.085 0.000 1.060 140 V CB 0.026 31.823 31.823 -0.043 0.000 0.820 140 V HN 0.503 nan 8.190 nan 0.000 0.447 141 E N -0.452 119.652 120.200 -0.160 0.000 2.367 141 E HA 0.688 5.034 4.350 -0.007 0.000 0.273 141 E C -1.790 174.708 176.600 -0.171 0.000 0.903 141 E CA -0.451 55.871 56.400 -0.131 0.000 0.764 141 E CB 2.603 32.245 29.700 -0.096 0.000 1.252 141 E HN 0.294 nan 8.360 nan 0.000 0.446 142 C N 1.431 120.668 119.300 -0.105 0.000 2.880 142 C HA 0.246 4.702 4.460 -0.007 0.000 0.320 142 C C 1.501 176.475 174.990 -0.026 0.000 1.176 142 C CA -0.481 58.498 59.018 -0.065 0.000 1.390 142 C CB 0.933 28.646 27.740 -0.046 0.000 1.846 142 C HN 0.741 nan 8.230 nan 0.000 0.478 143 V N 3.656 123.578 119.914 0.013 0.000 2.469 143 V HA -0.127 3.989 4.120 -0.007 0.000 0.251 143 V C 2.260 178.352 176.094 -0.003 0.000 1.064 143 V CA 2.688 64.996 62.300 0.013 0.000 1.066 143 V CB -0.404 31.440 31.823 0.034 0.000 0.667 143 V HN 0.939 nan 8.190 nan 0.000 0.461 144 S N -0.761 114.931 115.700 -0.014 0.000 2.561 144 S HA -0.103 4.363 4.470 -0.007 0.000 0.225 144 S C 1.699 176.263 174.600 -0.061 0.000 0.977 144 S CA 0.565 58.727 58.200 -0.064 0.000 0.926 144 S CB -0.171 62.945 63.200 -0.140 0.000 0.769 144 S HN 0.710 nan 8.310 nan 0.000 0.533 145 Q N 0.014 119.785 119.800 -0.049 0.000 2.403 145 Q HA 0.242 4.578 4.340 -0.007 0.000 0.203 145 Q C 1.389 177.371 176.000 -0.030 0.000 0.932 145 Q CA 0.401 56.178 55.803 -0.043 0.000 0.945 145 Q CB 0.291 29.002 28.738 -0.045 0.000 1.045 145 Q HN 0.568 nan 8.270 nan 0.000 0.511 146 G N 0.653 109.439 108.800 -0.023 0.000 2.179 146 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.220 146 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.220 146 G C 0.059 174.951 174.900 -0.013 0.000 0.990 146 G CA -0.425 44.666 45.100 -0.014 0.000 0.646 146 G HN 0.003 nan 8.290 nan 0.000 0.517 147 K N 0.700 121.089 120.400 -0.018 0.000 2.138 147 K HA 0.361 4.677 4.320 -0.007 0.000 0.251 147 K C 0.722 177.316 176.600 -0.011 0.000 1.015 147 K CA -0.353 55.923 56.287 -0.018 0.000 0.917 147 K CB 0.632 33.114 32.500 -0.030 0.000 1.021 147 K HN 0.050 nan 8.250 nan 0.000 0.485 148 D N 0.944 121.338 120.400 -0.009 0.000 2.289 148 D HA -0.004 4.632 4.640 -0.007 0.000 0.207 148 D C -0.130 176.168 176.300 -0.003 0.000 0.966 148 D CA 1.104 55.102 54.000 -0.003 0.000 0.868 148 D CB 0.543 41.342 40.800 -0.001 0.000 0.943 148 D HN 0.303 nan 8.370 nan 0.000 0.514 149 K N -0.434 119.960 120.400 -0.010 0.000 2.508 149 K HA 0.418 4.734 4.320 -0.007 0.000 0.260 149 K C -1.069 175.509 176.600 -0.036 0.000 0.949 149 K CA -0.703 55.578 56.287 -0.010 0.000 0.834 149 K CB 2.623 35.123 32.500 0.000 0.000 1.365 149 K HN -0.128 nan 8.250 nan 0.000 0.437 150 C N 1.463 120.734 119.300 -0.049 0.000 2.539 150 C HA 0.522 4.978 4.460 -0.007 0.000 0.392 150 C C 0.178 175.046 174.990 -0.204 0.000 1.269 150 C CA -0.694 58.222 59.018 -0.169 0.000 2.250 150 C CB 0.135 27.744 27.740 -0.219 0.000 2.584 150 C HN 0.406 nan 8.230 nan 0.000 0.589 151 V N 2.603 122.298 119.914 -0.365 0.000 2.531 151 V HA 0.510 4.626 4.120 -0.007 0.000 0.301 151 V C -0.817 175.048 176.094 -0.382 0.000 1.034 151 V CA -0.276 61.893 62.300 -0.219 0.000 0.865 151 V CB 1.229 32.995 31.823 -0.094 0.000 0.995 151 V HN 0.702 nan 8.190 nan 0.000 0.424 152 F N 1.786 121.757 119.950 0.034 0.000 2.482 152 F HA 0.518 5.040 4.527 -0.008 0.000 0.331 152 F C 0.381 176.218 175.800 0.061 0.000 1.115 152 F CA -0.653 57.379 58.000 0.054 0.000 0.955 152 F CB 1.733 40.766 39.000 0.055 0.000 1.136 152 F HN 0.438 nan 8.300 nan 0.000 0.452 153 E N 2.336 122.670 120.200 0.223 0.000 2.194 153 E HA 0.479 4.825 4.350 -0.007 0.000 0.284 153 E C -1.293 175.428 176.600 0.202 0.000 1.035 153 E CA -0.421 56.077 56.400 0.165 0.000 0.836 153 E CB 1.115 30.877 29.700 0.103 0.000 1.070 153 E HN 0.407 nan 8.360 nan 0.000 0.401 154 V N 5.363 125.401 119.914 0.206 0.000 2.384 154 V HA 0.343 4.458 4.120 -0.007 0.000 0.287 154 V C -0.249 175.984 176.094 0.231 0.000 1.020 154 V CA -0.654 61.805 62.300 0.266 0.000 0.850 154 V CB 1.385 33.401 31.823 0.322 0.000 0.987 154 V HN 0.611 nan 8.190 nan 0.000 0.436 155 K N 3.185 123.745 120.400 0.265 0.000 2.324 155 K HA 0.504 4.819 4.320 -0.007 0.000 0.253 155 K C -0.575 176.130 176.600 0.175 0.000 0.932 155 K CA -0.657 55.715 56.287 0.141 0.000 0.799 155 K CB 2.687 35.236 32.500 0.081 0.000 1.154 155 K HN 0.701 nan 8.250 nan 0.000 0.425 156 E N 2.481 122.672 120.200 -0.015 0.000 2.249 156 E HA 0.316 4.662 4.350 -0.007 0.000 0.280 156 E C -1.020 175.483 176.600 -0.161 0.000 1.016 156 E CA -0.743 55.505 56.400 -0.253 0.000 0.830 156 E CB 1.215 30.703 29.700 -0.352 0.000 1.081 156 E HN 0.393 nan 8.360 nan 0.000 0.395 157 V N 1.261 121.100 119.914 -0.126 0.000 3.007 157 V HA 0.567 4.683 4.120 -0.007 0.000 0.311 157 V C -0.786 175.340 176.094 0.053 0.000 1.120 157 V CA -0.929 61.357 62.300 -0.023 0.000 0.980 157 V CB 2.012 33.852 31.823 0.028 0.000 1.033 157 V HN 0.719 nan 8.190 nan 0.000 0.429 158 D N 0.000 120.432 120.400 0.054 0.000 6.856 158 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 158 D CA 0.000 54.078 54.000 0.131 0.000 0.868 158 D CB 0.000 40.845 40.800 0.075 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683