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 1tk9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLINLVEKEW QEHQKIVQAS EILKGQIAKV GELLCECLKK GGKILICGNG DATA SEQUENCE GSAADAQHFA AELSGRYKKE RKALAGIALT TDTSALSAIG NDYGFEFVFS DATA SEQUENCE RQVEALGNEK DVLIGISTSG KSPNVLEALK KAKELNXLCL GLSGKGGGXX DATA SEQUENCE NKLCDHNLVV PSDDTARIQE XHILIIHTLC QIIDESF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 L N 1.039 122.261 121.223 -0.002 0.000 2.131 3 L HA 0.025 4.365 4.340 0.000 0.000 0.210 3 L C 2.231 179.098 176.870 -0.005 0.000 1.092 3 L CA 1.194 56.034 54.840 0.001 0.000 0.759 3 L CB -0.588 41.471 42.059 -0.001 0.000 0.903 3 L HN 0.693 nan 8.230 nan 0.000 0.435 4 I N -0.069 120.491 120.570 -0.017 0.000 2.315 4 I HA -0.273 3.897 4.170 0.000 0.000 0.248 4 I C 2.110 178.213 176.117 -0.023 0.000 1.117 4 I CA 0.991 62.271 61.300 -0.033 0.000 1.404 4 I CB -0.334 37.640 38.000 -0.043 0.000 1.071 4 I HN 0.371 nan 8.210 nan 0.000 0.419 5 N N 0.940 119.634 118.700 -0.009 0.000 2.244 5 N HA -0.159 4.581 4.740 0.000 0.000 0.183 5 N C 1.922 177.445 175.510 0.022 0.000 1.016 5 N CA 1.031 54.084 53.050 0.004 0.000 0.866 5 N CB -0.327 38.163 38.487 0.006 0.000 0.980 5 N HN 0.364 nan 8.380 nan 0.000 0.430 6 L N 0.891 122.128 121.223 0.024 0.000 2.017 6 L HA -0.145 4.195 4.340 0.000 0.000 0.208 6 L C 1.922 178.834 176.870 0.070 0.000 1.073 6 L CA 1.099 55.964 54.840 0.041 0.000 0.745 6 L CB -0.241 41.838 42.059 0.034 0.000 0.894 6 L HN -0.121 nan 8.230 nan 0.000 0.432 7 V N 0.371 120.319 119.914 0.057 0.000 2.332 7 V HA -0.304 3.816 4.120 0.000 0.000 0.248 7 V C 2.434 178.617 176.094 0.149 0.000 1.055 7 V CA 2.254 64.612 62.300 0.097 0.000 1.038 7 V CB -0.760 31.051 31.823 -0.020 0.000 0.651 7 V HN 0.530 nan 8.190 nan 0.000 0.450 8 E N 0.122 120.357 120.200 0.059 0.000 2.085 8 E HA -0.285 4.065 4.350 0.000 0.000 0.194 8 E C 2.291 178.988 176.600 0.162 0.000 0.994 8 E CA 1.455 57.905 56.400 0.083 0.000 0.801 8 E CB -0.214 29.500 29.700 0.022 0.000 0.743 8 E HN 0.562 nan 8.360 nan 0.000 0.453 9 K N 0.892 121.364 120.400 0.120 0.000 2.057 9 K HA -0.187 4.134 4.320 0.000 0.000 0.207 9 K C 2.000 178.683 176.600 0.139 0.000 1.049 9 K CA 1.133 57.485 56.287 0.109 0.000 0.931 9 K CB 0.175 32.718 32.500 0.072 0.000 0.714 9 K HN -0.042 nan 8.250 nan 0.000 0.440 10 E N 0.278 120.580 120.200 0.170 0.000 2.058 10 E HA -0.230 4.120 4.350 0.000 0.000 0.194 10 E C 1.823 178.530 176.600 0.179 0.000 0.997 10 E CA 0.989 57.483 56.400 0.158 0.000 0.801 10 E CB -0.390 29.419 29.700 0.183 0.000 0.746 10 E HN 0.507 nan 8.360 nan 0.000 0.450 11 W N 1.620 122.936 121.300 0.027 0.000 2.335 11 W HA -0.198 4.462 4.660 0.000 0.000 0.311 11 W C 2.335 178.899 176.519 0.075 0.000 1.213 11 W CA 1.327 58.695 57.345 0.038 0.000 1.274 11 W CB -0.271 29.195 29.460 0.010 0.000 1.148 11 W HN 0.258 nan 8.180 nan 0.000 0.498 12 Q N 0.155 120.109 119.800 0.256 0.000 2.084 12 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 12 Q C 1.965 178.020 176.000 0.092 0.000 0.978 12 Q CA 1.347 57.242 55.803 0.153 0.000 0.844 12 Q CB -0.042 28.766 28.738 0.116 0.000 0.898 12 Q HN 0.097 nan 8.270 nan 0.000 0.426 13 E N -0.503 119.746 120.200 0.081 0.000 2.106 13 E HA -0.195 4.155 4.350 0.000 0.000 0.192 13 E C 1.740 178.345 176.600 0.008 0.000 0.984 13 E CA 1.161 57.583 56.400 0.036 0.000 0.806 13 E CB -0.331 29.388 29.700 0.033 0.000 0.750 13 E HN 0.520 nan 8.360 nan 0.000 0.458 14 H N 1.133 120.152 119.070 -0.085 0.000 2.353 14 H HA -0.045 4.511 4.556 0.000 0.000 0.300 14 H C 2.083 177.346 175.328 -0.108 0.000 1.090 14 H CA 2.047 58.007 56.048 -0.147 0.000 1.327 14 H CB 0.185 29.768 29.762 -0.297 0.000 1.383 14 H HN 0.089 nan 8.280 nan 0.000 0.508 15 Q N 0.239 120.049 119.800 0.017 0.000 2.096 15 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 15 Q C 2.220 178.188 176.000 -0.054 0.000 0.982 15 Q CA 1.674 57.477 55.803 -0.000 0.000 0.850 15 Q CB 0.033 28.815 28.738 0.074 0.000 0.901 15 Q HN 0.521 nan 8.270 nan 0.000 0.422 16 K N 0.210 120.586 120.400 -0.040 0.000 2.026 16 K HA -0.131 4.189 4.320 0.000 0.000 0.208 16 K C 1.998 178.550 176.600 -0.080 0.000 1.048 16 K CA 1.046 57.307 56.287 -0.042 0.000 0.929 16 K CB -0.058 32.429 32.500 -0.022 0.000 0.713 16 K HN 0.180 nan 8.250 nan 0.000 0.439 17 I N 1.022 121.516 120.570 -0.127 0.000 2.394 17 I HA -0.181 3.989 4.170 0.000 0.000 0.251 17 I C 2.353 178.364 176.117 -0.177 0.000 1.136 17 I CA 1.056 62.266 61.300 -0.150 0.000 1.425 17 I CB -1.108 36.781 38.000 -0.184 0.000 1.079 17 I HN -0.086 nan 8.210 nan 0.000 0.425 18 V N 0.798 120.566 119.914 -0.244 0.000 2.295 18 V HA -0.309 3.811 4.120 0.000 0.000 0.246 18 V C 2.676 178.709 176.094 -0.101 0.000 1.049 18 V CA 2.094 64.273 62.300 -0.202 0.000 1.024 18 V CB -0.720 30.980 31.823 -0.205 0.000 0.648 18 V HN 0.469 nan 8.190 nan 0.000 0.447 19 Q N -0.419 119.336 119.800 -0.075 0.000 2.119 19 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 19 Q C 2.168 178.145 176.000 -0.039 0.000 0.972 19 Q CA 1.653 57.431 55.803 -0.042 0.000 0.847 19 Q CB -0.236 28.487 28.738 -0.026 0.000 0.903 19 Q HN 0.647 nan 8.270 nan 0.000 0.433 20 A N -0.210 122.581 122.820 -0.048 0.000 2.015 20 A HA -0.065 4.255 4.320 0.000 0.000 0.219 20 A C 2.017 179.579 177.584 -0.037 0.000 1.163 20 A CA 1.374 53.388 52.037 -0.038 0.000 0.646 20 A CB -0.179 18.796 19.000 -0.041 0.000 0.806 20 A HN 0.343 nan 8.150 nan 0.000 0.448 21 S N 0.080 115.749 115.700 -0.051 0.000 2.603 21 S HA -0.009 4.461 4.470 0.000 0.000 0.220 21 S C 1.191 175.773 174.600 -0.030 0.000 0.967 21 S CA 0.448 58.622 58.200 -0.042 0.000 0.920 21 S CB -0.163 63.002 63.200 -0.059 0.000 0.773 21 S HN 0.700 nan 8.310 nan 0.000 0.529 22 E N 1.517 121.701 120.200 -0.027 0.000 2.338 22 E HA -0.087 4.264 4.350 0.000 0.000 0.197 22 E C 1.798 178.391 176.600 -0.013 0.000 1.007 22 E CA 0.766 57.155 56.400 -0.018 0.000 0.849 22 E CB -0.366 29.325 29.700 -0.015 0.000 0.774 22 E HN 0.753 nan 8.360 nan 0.000 0.506 23 I N -1.794 118.769 120.570 -0.012 0.000 3.001 23 I HA -0.123 4.047 4.170 0.000 0.000 0.268 23 I C 1.664 177.778 176.117 -0.005 0.000 1.267 23 I CA 0.936 62.231 61.300 -0.007 0.000 1.472 23 I CB -0.156 37.840 38.000 -0.005 0.000 1.089 23 I HN 0.011 nan 8.210 nan 0.000 0.468 24 L N 1.723 122.942 121.223 -0.007 0.000 2.592 24 L HA 0.074 4.414 4.340 0.000 0.000 0.227 24 L C 2.528 179.390 176.870 -0.013 0.000 1.127 24 L CA 0.218 55.054 54.840 -0.006 0.000 0.884 24 L CB -0.452 41.604 42.059 -0.004 0.000 1.065 24 L HN 0.324 nan 8.230 nan 0.000 0.457 25 K N 0.659 121.051 120.400 -0.013 0.000 2.074 25 K HA -0.147 4.173 4.320 0.000 0.000 0.209 25 K C 2.005 178.593 176.600 -0.020 0.000 1.048 25 K CA 1.702 57.979 56.287 -0.016 0.000 0.926 25 K CB -0.786 31.707 32.500 -0.012 0.000 0.713 25 K HN 0.180 nan 8.250 nan 0.000 0.444 26 G N 1.048 109.839 108.800 -0.016 0.000 2.421 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 26 G C 1.490 176.370 174.900 -0.034 0.000 1.171 26 G CA 0.689 45.778 45.100 -0.019 0.000 0.775 26 G HN 0.411 nan 8.290 nan 0.000 0.543 27 Q N -0.363 119.420 119.800 -0.029 0.000 2.079 27 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 27 Q C 2.668 178.619 176.000 -0.082 0.000 0.974 27 Q CA 0.850 56.622 55.803 -0.052 0.000 0.840 27 Q CB -0.161 28.570 28.738 -0.010 0.000 0.898 27 Q HN 0.545 nan 8.270 nan 0.000 0.430 28 I N 0.375 120.913 120.570 -0.054 0.000 2.226 28 I HA -0.274 3.896 4.170 0.000 0.000 0.245 28 I C 2.423 178.504 176.117 -0.061 0.000 1.100 28 I CA 0.940 62.208 61.300 -0.054 0.000 1.374 28 I CB -0.428 37.548 38.000 -0.041 0.000 1.057 28 I HN 0.150 nan 8.210 nan 0.000 0.413 29 A N 0.938 123.726 122.820 -0.053 0.000 1.877 29 A HA -0.281 4.039 4.320 0.000 0.000 0.216 29 A C 2.282 179.825 177.584 -0.068 0.000 1.186 29 A CA 2.174 54.182 52.037 -0.048 0.000 0.620 29 A CB -0.492 18.486 19.000 -0.036 0.000 0.822 29 A HN 0.273 nan 8.150 nan 0.000 0.443 30 K N -0.079 120.260 120.400 -0.101 0.000 2.057 30 K HA -0.060 4.260 4.320 0.000 0.000 0.207 30 K C 1.671 178.159 176.600 -0.186 0.000 1.049 30 K CA 1.898 58.094 56.287 -0.151 0.000 0.931 30 K CB -0.792 31.575 32.500 -0.222 0.000 0.714 30 K HN 0.179 nan 8.250 nan 0.000 0.440 31 V N 0.421 120.216 119.914 -0.197 0.000 2.295 31 V HA -0.159 3.961 4.120 0.000 0.000 0.246 31 V C 2.306 178.362 176.094 -0.063 0.000 1.049 31 V CA 2.135 64.347 62.300 -0.148 0.000 1.024 31 V CB -1.098 30.664 31.823 -0.101 0.000 0.648 31 V HN 0.602 nan 8.190 nan 0.000 0.447 32 G N -0.717 108.057 108.800 -0.044 0.000 2.440 32 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 32 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 32 G C 1.522 176.418 174.900 -0.006 0.000 1.154 32 G CA 1.137 46.231 45.100 -0.010 0.000 0.767 32 G HN 0.582 nan 8.290 nan 0.000 0.552 33 E N -0.080 120.103 120.200 -0.029 0.000 2.072 33 E HA -0.017 4.333 4.350 0.000 0.000 0.191 33 E C 2.536 179.126 176.600 -0.017 0.000 0.985 33 E CA 0.525 56.911 56.400 -0.025 0.000 0.801 33 E CB -0.230 29.449 29.700 -0.035 0.000 0.750 33 E HN 0.446 nan 8.360 nan 0.000 0.452 34 L N 0.459 121.664 121.223 -0.029 0.000 2.046 34 L HA -0.200 4.140 4.340 0.000 0.000 0.208 34 L C 2.499 179.371 176.870 0.003 0.000 1.077 34 L CA 0.891 55.723 54.840 -0.013 0.000 0.747 34 L CB -0.412 41.635 42.059 -0.020 0.000 0.896 34 L HN 0.280 nan 8.230 nan 0.000 0.432 35 L N -1.223 120.005 121.223 0.008 0.000 2.083 35 L HA -0.253 4.087 4.340 0.000 0.000 0.209 35 L C 2.734 179.641 176.870 0.061 0.000 1.083 35 L CA 1.091 55.945 54.840 0.022 0.000 0.752 35 L CB -0.743 41.336 42.059 0.033 0.000 0.899 35 L HN 0.417 nan 8.230 nan 0.000 0.433 36 C N -0.011 119.333 119.300 0.073 0.000 2.429 36 C HA -0.133 4.327 4.460 0.000 0.000 0.277 36 C C 2.668 177.696 174.990 0.064 0.000 1.262 36 C CA 0.589 59.672 59.018 0.110 0.000 1.733 36 C CB -0.700 27.062 27.740 0.036 0.000 2.010 36 C HN 0.509 nan 8.230 nan 0.000 0.483 37 E N -0.486 119.727 120.200 0.022 0.000 2.085 37 E HA -0.267 4.083 4.350 0.000 0.000 0.194 37 E C 2.213 178.828 176.600 0.026 0.000 0.994 37 E CA 1.583 57.989 56.400 0.009 0.000 0.801 37 E CB -0.300 29.400 29.700 0.000 0.000 0.743 37 E HN 0.782 nan 8.360 nan 0.000 0.453 38 C N 0.926 120.244 119.300 0.029 0.000 2.413 38 C HA -0.148 4.312 4.460 0.000 0.000 0.277 38 C C 2.582 177.597 174.990 0.042 0.000 1.228 38 C CA 0.765 59.796 59.018 0.022 0.000 1.731 38 C CB -1.065 26.677 27.740 0.004 0.000 2.042 38 C HN 0.353 nan 8.230 nan 0.000 0.468 39 L N 0.700 121.971 121.223 0.081 0.000 2.012 39 L HA -0.162 4.178 4.340 0.000 0.000 0.210 39 L C 2.847 179.820 176.870 0.172 0.000 1.073 39 L CA 2.074 56.989 54.840 0.126 0.000 0.748 39 L CB -0.748 41.434 42.059 0.205 0.000 0.891 39 L HN 0.370 nan 8.230 nan 0.000 0.431 40 K N 0.037 120.548 120.400 0.186 0.000 2.283 40 K HA -0.187 4.133 4.320 0.000 0.000 0.202 40 K C 1.973 178.607 176.600 0.057 0.000 1.048 40 K CA 0.867 57.222 56.287 0.113 0.000 0.948 40 K CB -0.030 32.465 32.500 -0.009 0.000 0.742 40 K HN 0.182 nan 8.250 nan 0.000 0.458 41 K N -0.173 120.253 120.400 0.044 0.000 2.426 41 K HA -0.041 4.279 4.320 0.000 0.000 0.193 41 K C 0.604 177.218 176.600 0.024 0.000 1.028 41 K CA 0.726 57.028 56.287 0.024 0.000 1.047 41 K CB 0.402 32.911 32.500 0.015 0.000 0.821 41 K HN 0.232 nan 8.250 nan 0.000 0.513 42 G N -0.009 108.812 108.800 0.034 0.000 2.141 42 G HA2 -0.197 3.763 3.960 0.000 0.000 0.231 42 G HA3 -0.197 3.763 3.960 0.000 0.000 0.231 42 G C 0.217 175.122 174.900 0.008 0.000 0.984 42 G CA -0.153 44.960 45.100 0.023 0.000 0.660 42 G HN 0.560 nan 8.290 nan 0.000 0.525 43 G N -0.297 108.508 108.800 0.008 0.000 2.547 43 G HA2 0.718 4.678 3.960 0.000 0.000 0.291 43 G HA3 0.718 4.678 3.960 0.000 0.000 0.291 43 G C 0.015 174.902 174.900 -0.023 0.000 1.211 43 G CA -0.023 45.072 45.100 -0.009 0.000 0.950 43 G HN 0.940 nan 8.290 nan 0.000 0.504 44 K N -1.254 119.122 120.400 -0.040 0.000 2.395 44 K HA 0.660 4.980 4.320 0.000 0.000 0.247 44 K C -1.241 175.305 176.600 -0.089 0.000 0.973 44 K CA -0.956 55.292 56.287 -0.065 0.000 0.828 44 K CB 2.462 34.925 32.500 -0.062 0.000 1.272 44 K HN 0.301 nan 8.250 nan 0.000 0.439 45 I N 3.044 123.536 120.570 -0.131 0.000 2.330 45 I HA 0.242 4.412 4.170 0.000 0.000 0.289 45 I C -0.543 175.453 176.117 -0.202 0.000 1.001 45 I CA -0.906 60.283 61.300 -0.184 0.000 1.193 45 I CB 0.964 38.799 38.000 -0.275 0.000 1.345 45 I HN 0.341 nan 8.210 nan 0.000 0.461 46 L N 7.487 128.607 121.223 -0.173 0.000 2.307 46 L HA 0.611 4.951 4.340 0.000 0.000 0.282 46 L C -0.421 176.322 176.870 -0.211 0.000 1.051 46 L CA -0.570 54.169 54.840 -0.168 0.000 0.804 46 L CB 1.358 43.344 42.059 -0.122 0.000 1.197 46 L HN 0.484 nan 8.230 nan 0.000 0.431 47 I N 2.843 123.273 120.570 -0.233 0.000 2.533 47 I HA 0.495 4.665 4.170 0.000 0.000 0.290 47 I C -0.431 175.497 176.117 -0.316 0.000 1.056 47 I CA -0.584 60.566 61.300 -0.251 0.000 1.057 47 I CB 2.051 39.902 38.000 -0.249 0.000 1.240 47 I HN 0.689 nan 8.210 nan 0.000 0.423 48 C N 2.792 121.854 119.300 -0.396 0.000 3.090 48 C HA 1.074 5.534 4.460 0.000 0.000 0.305 48 C C -0.054 174.642 174.990 -0.490 0.000 1.292 48 C CA -0.453 58.120 59.018 -0.741 0.000 1.482 48 C CB 1.104 27.997 27.740 -1.412 0.000 1.897 48 C HN 1.145 nan 8.230 nan 0.000 0.469 49 G N 1.571 110.109 108.800 -0.436 0.000 2.356 49 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 49 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 49 G C -2.336 172.685 174.900 0.201 0.000 1.423 49 G CA -0.610 44.477 45.100 -0.023 0.000 0.806 49 G HN 0.923 nan 8.290 nan 0.000 0.527 50 N N -0.277 118.562 118.700 0.231 0.000 2.384 50 N HA 0.629 5.369 4.740 0.000 0.000 0.301 50 N C 0.998 176.613 175.510 0.176 0.000 1.133 50 N CA 0.540 53.748 53.050 0.263 0.000 0.853 50 N CB 1.962 40.614 38.487 0.275 0.000 1.241 50 N HN 1.538 nan 8.380 nan 0.000 0.502 51 G N 1.512 110.409 108.800 0.162 0.000 2.629 51 G HA2 -0.395 3.565 3.960 0.000 0.000 0.313 51 G HA3 -0.395 3.565 3.960 0.000 0.000 0.313 51 G C 1.056 176.013 174.900 0.095 0.000 1.217 51 G CA 0.742 45.907 45.100 0.109 0.000 0.994 51 G HN 0.711 nan 8.290 nan 0.000 0.549 52 G N -0.677 108.170 108.800 0.077 0.000 2.432 52 G HA2 0.079 4.039 3.960 0.000 0.000 0.219 52 G HA3 0.079 4.039 3.960 0.000 0.000 0.219 52 G C 2.052 177.005 174.900 0.087 0.000 1.135 52 G CA 2.028 47.169 45.100 0.067 0.000 0.767 52 G HN 1.105 nan 8.290 nan 0.000 0.550 53 S N 0.673 116.437 115.700 0.106 0.000 2.453 53 S HA 0.160 4.630 4.470 0.000 0.000 0.231 53 S C 2.602 177.255 174.600 0.088 0.000 1.005 53 S CA 0.783 59.052 58.200 0.114 0.000 0.949 53 S CB -0.021 63.254 63.200 0.125 0.000 0.774 53 S HN 0.563 nan 8.310 nan 0.000 0.510 54 A N 1.442 124.323 122.820 0.103 0.000 1.930 54 A HA 0.338 4.658 4.320 0.000 0.000 0.215 54 A C 2.292 179.928 177.584 0.087 0.000 1.176 54 A CA 1.226 53.322 52.037 0.098 0.000 0.632 54 A CB -0.808 18.283 19.000 0.151 0.000 0.819 54 A HN 0.478 nan 8.150 nan 0.000 0.445 55 A N 0.269 123.143 122.820 0.090 0.000 1.898 55 A HA -0.141 4.179 4.320 0.000 0.000 0.216 55 A C 1.708 179.364 177.584 0.120 0.000 1.181 55 A CA 1.751 53.841 52.037 0.088 0.000 0.620 55 A CB -0.479 18.559 19.000 0.064 0.000 0.819 55 A HN 0.427 nan 8.150 nan 0.000 0.442 56 D N 0.258 120.731 120.400 0.120 0.000 2.144 56 D HA -0.037 4.603 4.640 0.000 0.000 0.200 56 D C 2.214 178.616 176.300 0.171 0.000 0.978 56 D CA 1.396 55.490 54.000 0.156 0.000 0.833 56 D CB -0.422 40.450 40.800 0.121 0.000 0.961 56 D HN 0.422 nan 8.370 nan 0.000 0.470 57 A N 1.435 124.319 122.820 0.107 0.000 1.877 57 A HA -0.257 4.063 4.320 0.000 0.000 0.216 57 A C 2.196 179.829 177.584 0.081 0.000 1.186 57 A CA 2.194 54.267 52.037 0.060 0.000 0.620 57 A CB -0.813 18.159 19.000 -0.046 0.000 0.822 57 A HN 0.412 nan 8.150 nan 0.000 0.443 58 Q N -1.295 118.562 119.800 0.094 0.000 2.119 58 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 58 Q C 2.029 178.135 176.000 0.177 0.000 0.972 58 Q CA 1.523 57.386 55.803 0.100 0.000 0.847 58 Q CB -0.776 28.016 28.738 0.089 0.000 0.903 58 Q HN 0.886 nan 8.270 nan 0.000 0.433 59 H N -0.516 118.614 119.070 0.101 0.000 2.290 59 H HA -0.177 4.379 4.556 0.000 0.000 0.298 59 H C 1.729 177.175 175.328 0.196 0.000 1.087 59 H CA 1.402 57.525 56.048 0.126 0.000 1.291 59 H CB -0.047 29.779 29.762 0.106 0.000 1.369 59 H HN 0.335 nan 8.280 nan 0.000 0.492 60 F N 1.540 121.419 119.950 -0.118 0.000 2.069 60 F HA -0.172 4.355 4.527 0.000 0.000 0.298 60 F C 2.702 178.426 175.800 -0.126 0.000 1.113 60 F CA 1.368 59.246 58.000 -0.204 0.000 1.214 60 F CB -1.247 37.666 39.000 -0.145 0.000 0.978 60 F HN 0.284 nan 8.300 nan 0.000 0.474 61 A N 0.250 123.125 122.820 0.093 0.000 1.865 61 A HA -0.107 4.214 4.320 0.000 0.000 0.217 61 A C 2.486 180.086 177.584 0.026 0.000 1.191 61 A CA 2.386 54.407 52.037 -0.027 0.000 0.623 61 A CB -1.585 17.388 19.000 -0.046 0.000 0.826 61 A HN 0.457 nan 8.150 nan 0.000 0.444 62 A N -0.608 122.256 122.820 0.074 0.000 1.978 62 A HA -0.170 4.150 4.320 0.000 0.000 0.220 62 A C 1.909 179.545 177.584 0.087 0.000 1.170 62 A CA 1.780 53.867 52.037 0.082 0.000 0.636 62 A CB -0.429 18.645 19.000 0.124 0.000 0.810 62 A HN 0.504 nan 8.150 nan 0.000 0.448 63 E N -0.013 120.250 120.200 0.104 0.000 2.106 63 E HA -0.124 4.226 4.350 0.000 0.000 0.192 63 E C 2.044 178.698 176.600 0.091 0.000 0.984 63 E CA 0.940 57.411 56.400 0.118 0.000 0.806 63 E CB -0.387 29.366 29.700 0.090 0.000 0.750 63 E HN 0.702 nan 8.360 nan 0.000 0.458 64 L N 1.050 122.310 121.223 0.062 0.000 2.044 64 L HA -0.138 4.202 4.340 0.000 0.000 0.205 64 L C 2.686 179.528 176.870 -0.046 0.000 1.075 64 L CA 1.462 56.296 54.840 -0.011 0.000 0.747 64 L CB -0.531 41.488 42.059 -0.067 0.000 0.903 64 L HN 0.123 nan 8.230 nan 0.000 0.435 65 S N -0.505 115.177 115.700 -0.031 0.000 2.383 65 S HA -0.027 4.443 4.470 0.000 0.000 0.227 65 S C 1.473 176.062 174.600 -0.018 0.000 1.026 65 S CA 0.686 58.865 58.200 -0.035 0.000 0.981 65 S CB -0.729 62.457 63.200 -0.023 0.000 0.818 65 S HN 0.391 nan 8.310 nan 0.000 0.472 66 G N 1.284 110.089 108.800 0.008 0.000 3.411 66 G HA2 0.650 4.610 3.960 0.000 0.000 0.186 66 G HA3 0.650 4.610 3.960 0.000 0.000 0.186 66 G C -0.537 174.376 174.900 0.021 0.000 1.766 66 G CA -0.818 44.292 45.100 0.017 0.000 0.971 66 G HN 0.378 nan 8.290 nan 0.000 0.590 67 R N -1.994 118.532 120.500 0.043 0.000 2.686 67 R HA 0.476 4.816 4.340 0.000 0.000 0.283 67 R C -0.164 176.196 176.300 0.101 0.000 0.978 67 R CA -0.722 55.410 56.100 0.053 0.000 0.897 67 R CB 1.695 32.008 30.300 0.021 0.000 1.192 67 R HN 0.514 nan 8.270 nan 0.000 0.457 68 Y N 1.435 121.729 120.300 -0.011 0.000 2.222 68 Y HA 0.268 4.818 4.550 0.000 0.000 0.290 68 Y C 0.571 176.454 175.900 -0.029 0.000 1.123 68 Y CA 1.570 59.657 58.100 -0.021 0.000 1.120 68 Y CB 0.482 38.928 38.460 -0.023 0.000 1.060 68 Y HN 0.460 nan 8.280 nan 0.000 0.508 69 K N -0.762 119.515 120.400 -0.204 0.000 2.826 69 K HA 0.131 4.451 4.320 0.000 0.000 0.195 69 K C -0.017 176.536 176.600 -0.079 0.000 1.516 69 K CA -0.286 55.843 56.287 -0.264 0.000 1.213 69 K CB 0.716 32.980 32.500 -0.393 0.000 1.762 69 K HN -0.126 nan 8.250 nan 0.000 0.583 70 K N 2.250 122.654 120.400 0.007 0.000 2.202 70 K HA 0.045 4.365 4.320 0.000 0.000 0.264 70 K C -0.428 176.188 176.600 0.028 0.000 1.010 70 K CA 0.063 56.367 56.287 0.029 0.000 0.940 70 K CB 0.851 33.393 32.500 0.070 0.000 0.983 70 K HN -0.124 nan 8.250 nan 0.000 0.475 71 E N 4.334 124.547 120.200 0.022 0.000 1.865 71 E HA 0.036 4.386 4.350 0.000 0.000 0.269 71 E C -0.506 176.113 176.600 0.031 0.000 1.177 71 E CA 0.041 56.453 56.400 0.019 0.000 0.932 71 E CB 0.300 30.008 29.700 0.013 0.000 1.066 71 E HN 0.528 nan 8.360 nan 0.000 0.405 72 R N 0.946 121.463 120.500 0.028 0.000 2.950 72 R HA 0.506 4.846 4.340 0.000 0.000 0.253 72 R C -0.027 176.270 176.300 -0.005 0.000 1.168 72 R CA -1.076 55.043 56.100 0.031 0.000 1.014 72 R CB 0.855 31.184 30.300 0.048 0.000 1.228 72 R HN 0.006 nan 8.270 nan 0.000 0.487 73 K N 0.382 120.772 120.400 -0.017 0.000 2.230 73 K HA 0.414 4.734 4.320 0.000 0.000 0.253 73 K C -0.313 176.228 176.600 -0.099 0.000 1.008 73 K CA -0.343 55.918 56.287 -0.043 0.000 0.910 73 K CB 0.529 33.012 32.500 -0.028 0.000 0.994 73 K HN 0.603 nan 8.250 nan 0.000 0.495 74 A N 2.480 125.252 122.820 -0.079 0.000 2.440 74 A HA 0.356 4.676 4.320 0.000 0.000 0.251 74 A C -0.328 177.169 177.584 -0.145 0.000 1.089 74 A CA -0.690 51.293 52.037 -0.089 0.000 0.779 74 A CB -0.148 18.820 19.000 -0.054 0.000 1.022 74 A HN 0.611 nan 8.150 nan 0.000 0.492 75 L N 1.436 122.557 121.223 -0.170 0.000 2.330 75 L HA 0.570 4.911 4.340 0.000 0.000 0.271 75 L C 0.825 177.612 176.870 -0.138 0.000 1.013 75 L CA -0.858 53.853 54.840 -0.214 0.000 0.816 75 L CB 1.934 43.801 42.059 -0.319 0.000 1.287 75 L HN 0.766 nan 8.230 nan 0.000 0.435 76 A N 1.924 124.672 122.820 -0.120 0.000 2.993 76 A HA 0.458 4.778 4.320 0.000 0.000 0.281 76 A C 0.502 178.017 177.584 -0.115 0.000 1.847 76 A CA 0.096 52.077 52.037 -0.094 0.000 1.470 76 A CB -1.268 17.690 19.000 -0.069 0.000 1.028 76 A HN 0.756 nan 8.150 nan 0.000 0.604 77 G N 0.748 109.475 108.800 -0.122 0.000 2.415 77 G HA2 0.609 4.569 3.960 0.000 0.000 0.327 77 G HA3 0.609 4.569 3.960 0.000 0.000 0.327 77 G C -0.733 174.093 174.900 -0.124 0.000 1.182 77 G CA -0.535 44.469 45.100 -0.160 0.000 0.924 77 G HN 0.505 nan 8.290 nan 0.000 0.470 78 I N 1.377 121.863 120.570 -0.139 0.000 2.548 78 I HA 0.461 4.631 4.170 0.000 0.000 0.287 78 I C 0.228 176.275 176.117 -0.116 0.000 1.103 78 I CA -0.958 60.282 61.300 -0.100 0.000 1.049 78 I CB 2.286 40.239 38.000 -0.078 0.000 1.232 78 I HN 0.584 nan 8.210 nan 0.000 0.429 79 A N 6.607 129.376 122.820 -0.084 0.000 2.331 79 A HA 0.656 4.976 4.320 0.000 0.000 0.283 79 A C 0.420 177.958 177.584 -0.078 0.000 1.142 79 A CA -0.351 51.630 52.037 -0.093 0.000 0.812 79 A CB 0.451 19.426 19.000 -0.042 0.000 1.074 79 A HN 0.868 nan 8.150 nan 0.000 0.497 80 L N 2.224 123.365 121.223 -0.137 0.000 2.653 80 L HA 0.098 4.439 4.340 0.000 0.000 0.231 80 L C 1.461 178.359 176.870 0.047 0.000 1.153 80 L CA 0.743 55.544 54.840 -0.065 0.000 0.933 80 L CB -0.246 41.742 42.059 -0.119 0.000 1.175 80 L HN 0.911 nan 8.230 nan 0.000 0.473 81 T N -5.941 108.625 114.554 0.019 0.000 3.129 81 T HA 0.037 4.387 4.350 0.000 0.000 0.267 81 T C 1.398 176.182 174.700 0.140 0.000 1.018 81 T CA 0.441 62.639 62.100 0.164 0.000 0.903 81 T CB 0.046 68.964 68.868 0.085 0.000 1.067 81 T HN 0.281 nan 8.240 nan 0.000 0.549 82 T N -2.310 112.301 114.554 0.095 0.000 3.034 82 T HA 0.134 4.485 4.350 0.000 0.000 0.248 82 T C 0.691 175.438 174.700 0.077 0.000 1.040 82 T CA 0.032 62.179 62.100 0.079 0.000 1.107 82 T CB -0.230 68.669 68.868 0.053 0.000 0.932 82 T HN 0.235 nan 8.240 nan 0.000 0.474 83 D N 3.429 123.875 120.400 0.078 0.000 2.383 83 D HA 0.083 4.723 4.640 0.000 0.000 0.245 83 D C 1.526 177.874 176.300 0.080 0.000 1.263 83 D CA 0.327 54.368 54.000 0.068 0.000 0.936 83 D CB 1.225 42.059 40.800 0.058 0.000 1.053 83 D HN 0.480 nan 8.370 nan 0.000 0.507 84 T N 0.038 114.637 114.554 0.074 0.000 2.929 84 T HA -0.124 4.226 4.350 0.000 0.000 0.271 84 T C 1.844 176.586 174.700 0.071 0.000 1.085 84 T CA 0.840 62.987 62.100 0.078 0.000 1.125 84 T CB 0.069 68.976 68.868 0.066 0.000 0.874 84 T HN 0.139 nan 8.240 nan 0.000 0.494 85 S N 1.413 117.148 115.700 0.059 0.000 2.371 85 S HA 0.224 4.694 4.470 0.000 0.000 0.224 85 S C 2.577 177.214 174.600 0.062 0.000 1.029 85 S CA 0.813 59.046 58.200 0.054 0.000 0.978 85 S CB -0.651 62.575 63.200 0.044 0.000 0.833 85 S HN 0.773 nan 8.310 nan 0.000 0.466 86 A N 1.330 124.188 122.820 0.062 0.000 1.897 86 A HA 0.090 4.410 4.320 0.000 0.000 0.215 86 A C 2.060 179.687 177.584 0.072 0.000 1.181 86 A CA 0.897 52.971 52.037 0.061 0.000 0.620 86 A CB -0.604 18.430 19.000 0.056 0.000 0.821 86 A HN 0.437 nan 8.150 nan 0.000 0.443 87 L N 0.380 121.656 121.223 0.089 0.000 2.027 87 L HA -0.171 4.169 4.340 0.000 0.000 0.206 87 L C 3.041 179.991 176.870 0.133 0.000 1.074 87 L CA 1.722 56.624 54.840 0.102 0.000 0.745 87 L CB -0.590 41.557 42.059 0.147 0.000 0.898 87 L HN 0.602 nan 8.230 nan 0.000 0.433 88 S N -0.040 115.730 115.700 0.116 0.000 2.387 88 S HA -0.062 4.408 4.470 0.000 0.000 0.226 88 S C 2.173 176.837 174.600 0.106 0.000 1.026 88 S CA 0.637 58.901 58.200 0.107 0.000 0.972 88 S CB -0.345 62.899 63.200 0.074 0.000 0.814 88 S HN 0.322 nan 8.310 nan 0.000 0.477 89 A N 2.497 125.376 122.820 0.099 0.000 1.858 89 A HA 0.058 4.378 4.320 0.000 0.000 0.216 89 A C 2.246 179.931 177.584 0.168 0.000 1.190 89 A CA 1.553 53.656 52.037 0.110 0.000 0.617 89 A CB -0.730 18.326 19.000 0.095 0.000 0.827 89 A HN 0.497 nan 8.150 nan 0.000 0.443 90 I N -0.037 120.630 120.570 0.162 0.000 2.252 90 I HA -0.141 4.029 4.170 0.000 0.000 0.245 90 I C 2.712 178.985 176.117 0.261 0.000 1.102 90 I CA 1.432 62.863 61.300 0.220 0.000 1.385 90 I CB -2.049 36.000 38.000 0.083 0.000 1.064 90 I HN 0.352 nan 8.210 nan 0.000 0.414 91 G N 1.190 110.115 108.800 0.209 0.000 2.440 91 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 91 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 91 G C 1.531 176.550 174.900 0.199 0.000 1.154 91 G CA 0.871 46.130 45.100 0.264 0.000 0.767 91 G HN 0.429 nan 8.290 nan 0.000 0.552 92 N N 0.427 119.213 118.700 0.144 0.000 2.300 92 N HA -0.076 4.664 4.740 0.000 0.000 0.179 92 N C 1.201 176.744 175.510 0.055 0.000 1.016 92 N CA 1.249 54.349 53.050 0.084 0.000 0.876 92 N CB 0.028 38.548 38.487 0.055 0.000 0.979 92 N HN 0.138 nan 8.380 nan 0.000 0.432 93 D N -0.879 119.563 120.400 0.072 0.000 2.240 93 D HA -0.016 4.624 4.640 0.000 0.000 0.206 93 D C 0.877 177.002 176.300 -0.292 0.000 0.963 93 D CA 0.961 54.893 54.000 -0.114 0.000 0.863 93 D CB -0.078 40.632 40.800 -0.151 0.000 0.973 93 D HN 0.398 nan 8.370 nan 0.000 0.501 94 Y N -0.088 120.251 120.300 0.065 0.000 2.589 94 Y HA 0.452 5.002 4.550 0.000 0.000 0.271 94 Y C 1.242 177.291 175.900 0.249 0.000 1.107 94 Y CA 0.217 58.364 58.100 0.078 0.000 1.273 94 Y CB 1.168 39.606 38.460 -0.037 0.000 1.266 94 Y HN -0.063 nan 8.280 nan 0.000 0.504 95 G N -0.872 108.182 108.800 0.423 0.000 2.307 95 G HA2 -0.074 3.886 3.960 0.000 0.000 0.348 95 G HA3 -0.074 3.886 3.960 0.000 0.000 0.348 95 G C -0.601 174.458 174.900 0.265 0.000 1.603 95 G CA -0.778 44.523 45.100 0.336 0.000 0.961 95 G HN -0.045 nan 8.290 nan 0.000 0.686 96 F N 1.239 121.189 119.950 -0.000 0.000 2.333 96 F HA -0.022 4.505 4.527 0.000 0.000 0.300 96 F C 2.679 178.353 175.800 -0.210 0.000 1.083 96 F CA 2.129 60.074 58.000 -0.093 0.000 1.395 96 F CB 0.324 39.266 39.000 -0.097 0.000 1.056 96 F HN 0.648 nan 8.300 nan 0.000 0.529 97 E N -0.852 119.160 120.200 -0.312 0.000 2.409 97 E HA -0.218 4.133 4.350 0.000 0.000 0.198 97 E C 1.350 177.526 176.600 -0.708 0.000 1.024 97 E CA 1.135 57.195 56.400 -0.567 0.000 0.861 97 E CB -1.086 28.249 29.700 -0.609 0.000 0.788 97 E HN 0.490 nan 8.360 nan 0.000 0.521 98 F N 1.029 120.863 119.950 -0.193 0.000 2.695 98 F HA 0.056 4.583 4.527 0.000 0.000 0.303 98 F C 2.262 177.923 175.800 -0.232 0.000 1.091 98 F CA 0.091 57.992 58.000 -0.165 0.000 1.300 98 F CB 0.196 39.139 39.000 -0.096 0.000 1.071 98 F HN -0.113 nan 8.300 nan 0.000 0.578 99 V N -1.631 118.110 119.914 -0.290 0.000 2.317 99 V HA -0.332 3.788 4.120 0.000 0.000 0.251 99 V C 1.908 177.886 176.094 -0.193 0.000 1.065 99 V CA 1.900 63.991 62.300 -0.347 0.000 1.049 99 V CB -1.141 30.262 31.823 -0.699 0.000 0.651 99 V HN 0.342 nan 8.190 nan 0.000 0.450 100 F N 1.789 121.658 119.950 -0.134 0.000 2.262 100 F HA -0.007 4.520 4.527 0.000 0.000 0.292 100 F C 2.967 178.733 175.800 -0.056 0.000 1.081 100 F CA 0.848 58.792 58.000 -0.093 0.000 1.355 100 F CB -0.443 38.489 39.000 -0.112 0.000 1.069 100 F HN 0.306 nan 8.300 nan 0.000 0.506 101 S N 0.845 116.624 115.700 0.132 0.000 2.370 101 S HA -0.279 4.191 4.470 0.000 0.000 0.226 101 S C 1.949 176.587 174.600 0.063 0.000 1.033 101 S CA 1.278 59.536 58.200 0.097 0.000 1.011 101 S CB -0.595 62.678 63.200 0.121 0.000 0.852 101 S HN 0.222 nan 8.310 nan 0.000 0.457 102 R N 1.631 122.158 120.500 0.045 0.000 2.096 102 R HA 0.005 4.345 4.340 0.000 0.000 0.235 102 R C 2.408 178.705 176.300 -0.005 0.000 1.127 102 R CA 1.886 57.975 56.100 -0.019 0.000 0.968 102 R CB -0.820 29.436 30.300 -0.073 0.000 0.861 102 R HN 0.681 nan 8.270 nan 0.000 0.440 103 Q N -0.845 118.974 119.800 0.031 0.000 2.230 103 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 103 Q C 1.970 177.978 176.000 0.014 0.000 0.963 103 Q CA 1.293 57.113 55.803 0.029 0.000 0.866 103 Q CB 0.185 28.960 28.738 0.061 0.000 0.931 103 Q HN 0.171 nan 8.270 nan 0.000 0.452 104 V N 1.293 121.219 119.914 0.021 0.000 2.427 104 V HA -0.238 3.882 4.120 0.000 0.000 0.248 104 V C 1.812 177.903 176.094 -0.005 0.000 1.051 104 V CA 1.817 64.119 62.300 0.003 0.000 1.048 104 V CB -0.373 31.456 31.823 0.010 0.000 0.666 104 V HN 0.348 nan 8.190 nan 0.000 0.456 105 E N 0.324 120.521 120.200 -0.005 0.000 2.110 105 E HA -0.171 4.179 4.350 0.000 0.000 0.193 105 E C 2.250 178.838 176.600 -0.020 0.000 0.988 105 E CA 1.302 57.692 56.400 -0.016 0.000 0.804 105 E CB -0.284 29.399 29.700 -0.028 0.000 0.745 105 E HN 0.611 nan 8.360 nan 0.000 0.458 106 A N 0.347 123.156 122.820 -0.019 0.000 2.016 106 A HA -0.016 4.304 4.320 0.000 0.000 0.217 106 A C 1.928 179.503 177.584 -0.016 0.000 1.162 106 A CA 0.821 52.847 52.037 -0.018 0.000 0.662 106 A CB -0.003 18.987 19.000 -0.016 0.000 0.812 106 A HN 0.135 nan 8.150 nan 0.000 0.450 107 L N -1.844 119.370 121.223 -0.016 0.000 2.717 107 L HA 0.277 4.617 4.340 0.000 0.000 0.239 107 L C 1.390 178.246 176.870 -0.022 0.000 1.086 107 L CA 0.043 54.872 54.840 -0.019 0.000 0.897 107 L CB -0.135 41.911 42.059 -0.022 0.000 1.214 107 L HN 0.316 nan 8.230 nan 0.000 0.508 108 G N 1.552 110.339 108.800 -0.022 0.000 2.467 108 G HA2 0.362 4.323 3.960 0.000 0.000 0.257 108 G HA3 0.362 4.323 3.960 0.000 0.000 0.257 108 G C -0.619 174.270 174.900 -0.019 0.000 1.227 108 G CA -0.267 44.819 45.100 -0.023 0.000 0.835 108 G HN 0.340 nan 8.290 nan 0.000 0.556 109 N N -0.012 118.677 118.700 -0.019 0.000 2.525 109 N HA 0.136 4.876 4.740 0.000 0.000 0.270 109 N C 0.379 175.880 175.510 -0.015 0.000 1.321 109 N CA -0.640 52.401 53.050 -0.015 0.000 0.797 109 N CB 1.673 40.152 38.487 -0.014 0.000 1.529 109 N HN 0.400 nan 8.380 nan 0.000 0.491 110 E N 0.128 120.321 120.200 -0.012 0.000 2.394 110 E HA -0.220 4.130 4.350 0.000 0.000 0.202 110 E C 1.051 177.645 176.600 -0.010 0.000 1.029 110 E CA 1.440 57.834 56.400 -0.010 0.000 0.855 110 E CB -0.079 29.617 29.700 -0.008 0.000 0.770 110 E HN 0.650 nan 8.360 nan 0.000 0.527 111 K N 0.280 120.674 120.400 -0.010 0.000 2.404 111 K HA 0.030 4.350 4.320 0.000 0.000 0.194 111 K C -0.390 176.202 176.600 -0.013 0.000 1.023 111 K CA -0.015 56.267 56.287 -0.009 0.000 1.094 111 K CB 0.403 32.900 32.500 -0.006 0.000 0.841 111 K HN 0.103 nan 8.250 nan 0.000 0.523 112 D N -0.227 120.161 120.400 -0.020 0.000 2.437 112 D HA 0.224 4.864 4.640 0.000 0.000 0.259 112 D C -0.598 175.682 176.300 -0.034 0.000 1.118 112 D CA -0.460 53.521 54.000 -0.031 0.000 1.017 112 D CB 1.844 42.621 40.800 -0.038 0.000 1.120 112 D HN -0.265 nan 8.370 nan 0.000 0.541 113 V N 0.919 120.802 119.914 -0.051 0.000 2.735 113 V HA 0.372 4.492 4.120 0.000 0.000 0.310 113 V C -0.807 175.240 176.094 -0.079 0.000 1.061 113 V CA -0.869 61.398 62.300 -0.056 0.000 0.913 113 V CB 2.165 33.953 31.823 -0.060 0.000 1.005 113 V HN 0.292 nan 8.190 nan 0.000 0.428 114 L N 5.735 126.917 121.223 -0.069 0.000 2.325 114 L HA 0.658 4.998 4.340 0.000 0.000 0.281 114 L C -0.782 176.034 176.870 -0.089 0.000 1.004 114 L CA 0.140 54.928 54.840 -0.086 0.000 0.823 114 L CB 1.241 43.261 42.059 -0.064 0.000 1.236 114 L HN 0.549 nan 8.230 nan 0.000 0.415 115 I N 5.161 125.655 120.570 -0.127 0.000 2.328 115 I HA 0.467 4.637 4.170 0.000 0.000 0.287 115 I C 0.629 176.674 176.117 -0.120 0.000 1.012 115 I CA -0.478 60.756 61.300 -0.110 0.000 1.195 115 I CB 1.500 39.423 38.000 -0.127 0.000 1.350 115 I HN 0.775 nan 8.210 nan 0.000 0.464 116 G N 7.374 116.120 108.800 -0.090 0.000 2.348 116 G HA2 0.734 4.694 3.960 0.000 0.000 0.312 116 G HA3 0.734 4.694 3.960 0.000 0.000 0.312 116 G C -0.638 174.211 174.900 -0.084 0.000 1.126 116 G CA -0.421 44.625 45.100 -0.089 0.000 0.865 116 G HN 0.524 nan 8.290 nan 0.000 0.474 117 I N 1.397 121.921 120.570 -0.078 0.000 2.439 117 I HA 0.468 4.638 4.170 0.000 0.000 0.285 117 I C -0.259 175.877 176.117 0.032 0.000 1.021 117 I CA -0.586 60.673 61.300 -0.068 0.000 1.091 117 I CB 2.141 40.100 38.000 -0.068 0.000 1.242 117 I HN 0.464 nan 8.210 nan 0.000 0.439 118 S N 2.766 118.515 115.700 0.082 0.000 2.626 118 S HA 0.211 4.681 4.470 0.000 0.000 0.275 118 S C 0.700 175.403 174.600 0.172 0.000 1.175 118 S CA -0.302 57.971 58.200 0.122 0.000 0.982 118 S CB 1.366 64.615 63.200 0.083 0.000 1.093 118 S HN 0.808 nan 8.310 nan 0.000 0.472 119 T N 1.180 115.826 114.554 0.153 0.000 3.007 119 T HA -0.048 4.302 4.350 0.000 0.000 0.270 119 T C 1.542 176.279 174.700 0.062 0.000 1.107 119 T CA 1.554 63.712 62.100 0.095 0.000 1.118 119 T CB -0.350 68.529 68.868 0.020 0.000 0.889 119 T HN 0.746 nan 8.240 nan 0.000 0.506 120 S N -0.179 115.559 115.700 0.063 0.000 2.506 120 S HA 0.478 4.948 4.470 0.000 0.000 0.219 120 S C 1.897 176.523 174.600 0.043 0.000 1.031 120 S CA 0.442 58.668 58.200 0.044 0.000 0.911 120 S CB -0.307 62.915 63.200 0.037 0.000 0.812 120 S HN 1.196 nan 8.310 nan 0.000 0.497 121 G N 1.675 110.507 108.800 0.053 0.000 2.160 121 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 121 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 121 G C 0.375 175.292 174.900 0.030 0.000 1.008 121 G CA 0.639 45.763 45.100 0.040 0.000 0.724 121 G HN 0.589 nan 8.290 nan 0.000 0.514 122 K N -0.319 120.101 120.400 0.033 0.000 2.520 122 K HA 0.222 4.542 4.320 0.000 0.000 0.206 122 K C 0.646 177.261 176.600 0.026 0.000 1.122 122 K CA 0.090 56.391 56.287 0.023 0.000 1.045 122 K CB 0.903 33.415 32.500 0.020 0.000 0.932 122 K HN 0.211 nan 8.250 nan 0.000 0.571 123 S N 3.381 119.105 115.700 0.041 0.000 2.509 123 S HA 0.034 4.504 4.470 0.000 0.000 0.287 123 S C -1.873 172.737 174.600 0.017 0.000 1.248 123 S CA -0.820 57.410 58.200 0.050 0.000 1.089 123 S CB 0.607 63.861 63.200 0.089 0.000 0.900 123 S HN 0.035 nan 8.310 nan 0.000 0.496 124 P HA -0.198 nan 4.420 nan 0.000 0.216 124 P C 1.303 178.523 177.300 -0.133 0.000 1.157 124 P CA 1.274 64.329 63.100 -0.074 0.000 0.880 124 P CB -0.019 31.630 31.700 -0.085 0.000 0.791 125 N N -0.733 117.853 118.700 -0.190 0.000 2.166 125 N HA -0.117 4.623 4.740 0.000 0.000 0.186 125 N C 1.406 176.924 175.510 0.013 0.000 1.019 125 N CA 1.447 54.326 53.050 -0.286 0.000 0.856 125 N CB -1.716 36.312 38.487 -0.765 0.000 0.993 125 N HN 0.055 nan 8.380 nan 0.000 0.426 126 V N 1.176 121.161 119.914 0.118 0.000 2.307 126 V HA -0.098 4.022 4.120 0.000 0.000 0.245 126 V C 2.514 178.639 176.094 0.052 0.000 1.045 126 V CA 1.125 63.513 62.300 0.147 0.000 1.024 126 V CB -0.716 31.171 31.823 0.107 0.000 0.651 126 V HN 0.259 nan 8.190 nan 0.000 0.449 127 L N -0.057 121.175 121.223 0.015 0.000 2.042 127 L HA -0.230 4.110 4.340 0.000 0.000 0.210 127 L C 2.654 179.517 176.870 -0.012 0.000 1.076 127 L CA 2.045 56.883 54.840 -0.004 0.000 0.749 127 L CB -0.628 41.421 42.059 -0.017 0.000 0.893 127 L HN 0.383 nan 8.230 nan 0.000 0.432 128 E N 0.394 120.572 120.200 -0.037 0.000 2.106 128 E HA -0.173 4.178 4.350 0.000 0.000 0.192 128 E C 2.127 178.737 176.600 0.016 0.000 0.984 128 E CA 1.367 57.747 56.400 -0.034 0.000 0.806 128 E CB -0.061 29.563 29.700 -0.125 0.000 0.750 128 E HN 0.378 nan 8.360 nan 0.000 0.458 129 A N 0.265 123.108 122.820 0.038 0.000 1.933 129 A HA -0.120 4.200 4.320 0.000 0.000 0.218 129 A C 2.234 179.831 177.584 0.022 0.000 1.175 129 A CA 1.278 53.349 52.037 0.057 0.000 0.628 129 A CB -0.667 18.394 19.000 0.102 0.000 0.814 129 A HN 0.329 nan 8.150 nan 0.000 0.444 130 L N -0.799 120.431 121.223 0.011 0.000 2.093 130 L HA -0.194 4.146 4.340 0.000 0.000 0.208 130 L C 2.563 179.433 176.870 0.000 0.000 1.085 130 L CA 1.622 56.461 54.840 -0.002 0.000 0.755 130 L CB -0.376 41.680 42.059 -0.005 0.000 0.904 130 L HN 0.351 nan 8.230 nan 0.000 0.435 131 K N -0.077 120.326 120.400 0.006 0.000 2.025 131 K HA -0.213 4.107 4.320 0.000 0.000 0.207 131 K C 2.168 178.775 176.600 0.012 0.000 1.049 131 K CA 1.174 57.466 56.287 0.008 0.000 0.933 131 K CB -0.091 32.418 32.500 0.014 0.000 0.714 131 K HN -0.049 nan 8.250 nan 0.000 0.438 132 K N 1.438 121.850 120.400 0.020 0.000 2.026 132 K HA -0.087 4.233 4.320 0.000 0.000 0.208 132 K C 1.896 178.500 176.600 0.006 0.000 1.048 132 K CA 1.623 57.921 56.287 0.019 0.000 0.929 132 K CB -0.522 31.996 32.500 0.030 0.000 0.713 132 K HN 0.134 nan 8.250 nan 0.000 0.439 133 A N 0.916 123.737 122.820 0.002 0.000 1.883 133 A HA -0.236 4.084 4.320 0.000 0.000 0.217 133 A C 2.177 179.756 177.584 -0.009 0.000 1.186 133 A CA 2.157 54.190 52.037 -0.008 0.000 0.624 133 A CB -0.647 18.344 19.000 -0.015 0.000 0.822 133 A HN 0.436 nan 8.150 nan 0.000 0.444 134 K N -0.368 120.028 120.400 -0.007 0.000 2.097 134 K HA -0.179 4.141 4.320 0.000 0.000 0.206 134 K C 1.901 178.497 176.600 -0.007 0.000 1.049 134 K CA 1.598 57.879 56.287 -0.009 0.000 0.933 134 K CB -0.165 32.329 32.500 -0.010 0.000 0.717 134 K HN 0.634 nan 8.250 nan 0.000 0.442 135 E N 0.225 120.423 120.200 -0.003 0.000 2.153 135 E HA -0.150 4.200 4.350 0.000 0.000 0.194 135 E C 1.265 177.862 176.600 -0.005 0.000 0.988 135 E CA 0.913 57.312 56.400 -0.002 0.000 0.811 135 E CB 0.062 29.764 29.700 0.002 0.000 0.746 135 E HN 0.313 nan 8.360 nan 0.000 0.466 136 L N 1.220 122.440 121.223 -0.006 0.000 2.653 136 L HA 0.062 4.402 4.340 0.000 0.000 0.232 136 L C -0.101 176.764 176.870 -0.009 0.000 1.169 136 L CA -0.440 54.395 54.840 -0.008 0.000 0.951 136 L CB -0.633 41.420 42.059 -0.010 0.000 1.181 136 L HN 0.105 nan 8.230 nan 0.000 0.460 140 C N 5.590 124.889 119.300 -0.002 0.000 2.281 140 C HA 0.804 5.265 4.460 0.000 0.000 0.323 140 C C -0.121 174.875 174.990 0.010 0.000 1.270 140 C CA -0.722 58.291 59.018 -0.008 0.000 1.559 140 C CB 0.089 27.819 27.740 -0.016 0.000 2.239 140 C HN 0.679 nan 8.230 nan 0.000 0.488 141 L N 2.941 124.168 121.223 0.006 0.000 2.354 141 L HA 0.915 5.255 4.340 0.000 0.000 0.269 141 L C 0.430 177.297 176.870 -0.005 0.000 1.005 141 L CA -0.213 54.643 54.840 0.026 0.000 0.819 141 L CB 1.882 43.957 42.059 0.025 0.000 1.311 141 L HN 0.788 nan 8.230 nan 0.000 0.423 142 G N 1.717 110.518 108.800 0.001 0.000 2.612 142 G HA2 0.731 4.691 3.960 0.000 0.000 0.298 142 G HA3 0.731 4.691 3.960 0.000 0.000 0.298 142 G C -1.547 173.316 174.900 -0.061 0.000 1.336 142 G CA -0.504 44.578 45.100 -0.031 0.000 0.953 142 G HN 0.363 nan 8.290 nan 0.000 0.482 143 L N 2.094 123.230 121.223 -0.146 0.000 2.343 143 L HA 0.654 4.994 4.340 0.000 0.000 0.278 143 L C 0.289 177.033 176.870 -0.211 0.000 0.996 143 L CA -0.618 54.033 54.840 -0.316 0.000 0.831 143 L CB 1.731 43.366 42.059 -0.706 0.000 1.232 143 L HN 0.804 nan 8.230 nan 0.000 0.413 144 S N 1.596 117.355 115.700 0.098 0.000 3.121 144 S HA 0.992 5.462 4.470 0.000 0.000 0.324 144 S C -0.378 174.369 174.600 0.246 0.000 1.192 144 S CA -0.150 58.185 58.200 0.226 0.000 0.937 144 S CB 2.329 65.585 63.200 0.095 0.000 1.336 144 S HN 0.734 nan 8.310 nan 0.000 0.664 145 G N -0.734 108.135 108.800 0.114 0.000 2.494 145 G HA2 0.535 4.495 3.960 0.000 0.000 0.308 145 G HA3 0.535 4.495 3.960 0.000 0.000 0.308 145 G C -1.549 173.368 174.900 0.028 0.000 1.263 145 G CA -0.453 44.676 45.100 0.049 0.000 0.840 145 G HN 0.965 nan 8.290 nan 0.000 0.479 146 K N -0.660 119.745 120.400 0.008 0.000 3.077 146 K HA -0.177 4.143 4.320 0.000 0.000 0.264 146 K C 1.275 177.882 176.600 0.012 0.000 1.008 146 K CA 1.331 57.622 56.287 0.007 0.000 0.740 146 K CB -1.471 31.034 32.500 0.010 0.000 1.273 146 K HN 2.376 nan 8.250 nan 0.000 0.477 147 G N -1.911 106.896 108.800 0.012 0.000 2.284 147 G HA2 -0.281 3.679 3.960 0.000 0.000 0.247 147 G HA3 -0.281 3.679 3.960 0.000 0.000 0.247 147 G C 0.901 175.810 174.900 0.016 0.000 1.012 147 G CA 0.820 45.927 45.100 0.012 0.000 0.618 147 G HN 1.471 nan 8.290 nan 0.000 0.521 148 G N -0.889 107.925 108.800 0.023 0.000 2.238 148 G HA2 0.405 4.365 3.960 0.000 0.000 0.217 148 G HA3 0.405 4.365 3.960 0.000 0.000 0.217 148 G C 1.783 176.696 174.900 0.021 0.000 0.996 148 G CA 0.765 45.880 45.100 0.025 0.000 0.632 148 G HN 2.736 nan 8.290 nan 0.000 0.503 153 K N 1.575 121.968 120.400 -0.011 0.000 2.128 153 K HA 0.266 4.586 4.320 0.000 0.000 0.202 153 K C 1.670 178.257 176.600 -0.021 0.000 1.050 153 K CA 0.397 56.674 56.287 -0.017 0.000 0.966 153 K CB 0.237 32.730 32.500 -0.011 0.000 0.759 153 K HN -0.013 nan 8.250 nan 0.000 0.454 154 L N 1.127 122.340 121.223 -0.015 0.000 2.275 154 L HA -0.056 4.284 4.340 0.000 0.000 0.215 154 L C 0.713 177.570 176.870 -0.022 0.000 1.119 154 L CA -0.009 54.822 54.840 -0.016 0.000 0.790 154 L CB -0.128 41.925 42.059 -0.009 0.000 0.919 154 L HN 0.216 nan 8.230 nan 0.000 0.443 155 C N 0.135 119.420 119.300 -0.025 0.000 2.358 155 C HA 0.144 4.604 4.460 0.000 0.000 0.342 155 C C 1.625 176.574 174.990 -0.068 0.000 1.234 155 C CA -1.106 57.895 59.018 -0.029 0.000 1.969 155 C CB 1.316 29.051 27.740 -0.008 0.000 2.346 155 C HN 0.366 nan 8.230 nan 0.000 0.525 156 D N -0.032 120.314 120.400 -0.091 0.000 2.178 156 D HA -0.047 4.593 4.640 0.000 0.000 0.202 156 D C 0.351 176.380 176.300 -0.452 0.000 0.974 156 D CA 1.531 55.395 54.000 -0.227 0.000 0.841 156 D CB 0.138 40.836 40.800 -0.170 0.000 0.953 156 D HN 0.631 nan 8.370 nan 0.000 0.478 157 H N -0.196 118.866 119.070 -0.013 0.000 2.934 157 H HA 0.298 4.854 4.556 0.000 0.000 0.340 157 H C -1.005 174.314 175.328 -0.014 0.000 1.008 157 H CA -0.608 55.433 56.048 -0.012 0.000 1.317 157 H CB 1.456 31.211 29.762 -0.012 0.000 1.670 157 H HN -0.101 nan 8.280 nan 0.000 0.516 158 N N 3.768 122.522 118.700 0.090 0.000 2.491 158 N HA 0.199 4.939 4.740 0.000 0.000 0.274 158 N C -1.050 174.488 175.510 0.047 0.000 1.023 158 N CA -0.509 52.570 53.050 0.048 0.000 0.902 158 N CB 0.926 39.427 38.487 0.024 0.000 1.267 158 N HN 0.490 nan 8.380 nan 0.000 0.503 159 L N 3.484 124.727 121.223 0.032 0.000 2.401 159 L HA 0.291 4.631 4.340 0.000 0.000 0.283 159 L C -0.283 176.615 176.870 0.047 0.000 1.151 159 L CA -0.591 54.266 54.840 0.028 0.000 0.942 159 L CB 0.350 42.411 42.059 0.004 0.000 1.283 159 L HN 0.262 nan 8.230 nan 0.000 0.442 160 V N 4.204 124.146 119.914 0.047 0.000 2.389 160 V HA 0.085 4.205 4.120 0.000 0.000 0.264 160 V C 0.584 176.707 176.094 0.049 0.000 1.049 160 V CA -0.501 61.832 62.300 0.055 0.000 0.932 160 V CB 1.295 33.139 31.823 0.035 0.000 1.011 160 V HN 0.283 nan 8.190 nan 0.000 0.475 161 V N 9.160 129.114 119.914 0.067 0.000 2.521 161 V HA 0.133 4.253 4.120 0.000 0.000 0.286 161 V C -1.265 174.825 176.094 -0.006 0.000 1.034 161 V CA -1.045 61.267 62.300 0.020 0.000 1.045 161 V CB 1.221 33.033 31.823 -0.019 0.000 0.974 161 V HN 0.793 nan 8.190 nan 0.000 0.480 162 P HA 0.085 nan 4.420 nan 0.000 0.235 162 P C -0.207 177.074 177.300 -0.030 0.000 1.720 162 P CA 0.597 63.686 63.100 -0.019 0.000 1.003 162 P CB 0.344 32.032 31.700 -0.020 0.000 1.968 163 S N 0.530 116.212 115.700 -0.032 0.000 2.567 163 S HA 0.353 4.823 4.470 0.000 0.000 0.270 163 S C -0.421 174.161 174.600 -0.031 0.000 1.152 163 S CA -0.591 57.586 58.200 -0.038 0.000 0.835 163 S CB 1.272 64.436 63.200 -0.060 0.000 1.115 163 S HN -0.053 nan 8.310 nan 0.000 0.459 164 D N 0.921 121.305 120.400 -0.026 0.000 2.433 164 D HA 0.191 4.832 4.640 0.000 0.000 0.211 164 D C -0.544 175.742 176.300 -0.023 0.000 1.114 164 D CA 0.034 54.023 54.000 -0.019 0.000 0.837 164 D CB 0.332 41.125 40.800 -0.010 0.000 0.984 164 D HN 0.555 nan 8.370 nan 0.000 0.505 165 D N 1.483 121.863 120.400 -0.032 0.000 2.339 165 D HA -0.009 4.631 4.640 0.000 0.000 0.241 165 D C 1.500 177.772 176.300 -0.047 0.000 1.183 165 D CA 0.131 54.112 54.000 -0.031 0.000 0.859 165 D CB 1.387 42.169 40.800 -0.029 0.000 1.067 165 D HN -0.000 nan 8.370 nan 0.000 0.484 166 T N 2.011 116.542 114.554 -0.037 0.000 2.699 166 T HA -0.225 4.125 4.350 0.000 0.000 0.268 166 T C 1.883 176.546 174.700 -0.063 0.000 1.036 166 T CA 1.316 63.388 62.100 -0.047 0.000 1.147 166 T CB -0.248 68.608 68.868 -0.020 0.000 0.862 166 T HN 0.373 nan 8.240 nan 0.000 0.446 167 A N 2.356 125.150 122.820 -0.043 0.000 1.877 167 A HA -0.092 4.228 4.320 0.000 0.000 0.216 167 A C 2.621 180.171 177.584 -0.057 0.000 1.186 167 A CA 1.343 53.356 52.037 -0.040 0.000 0.620 167 A CB -0.513 18.474 19.000 -0.021 0.000 0.822 167 A HN 0.380 nan 8.150 nan 0.000 0.443 168 R N -0.272 120.192 120.500 -0.060 0.000 2.081 168 R HA -0.042 4.298 4.340 0.000 0.000 0.235 168 R C 2.016 178.232 176.300 -0.140 0.000 1.131 168 R CA 1.394 57.447 56.100 -0.078 0.000 0.960 168 R CB -0.950 29.303 30.300 -0.078 0.000 0.856 168 R HN 0.659 nan 8.270 nan 0.000 0.436 169 I N 1.203 121.666 120.570 -0.178 0.000 2.179 169 I HA -0.299 3.871 4.170 0.000 0.000 0.242 169 I C 2.478 178.286 176.117 -0.515 0.000 1.088 169 I CA 1.430 62.534 61.300 -0.326 0.000 1.357 169 I CB -0.315 37.505 38.000 -0.299 0.000 1.051 169 I HN 0.199 nan 8.210 nan 0.000 0.409 170 Q N 0.435 120.039 119.800 -0.327 0.000 2.119 170 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 170 Q C 0.812 176.746 176.000 -0.109 0.000 0.972 170 Q CA 0.857 56.533 55.803 -0.211 0.000 0.847 170 Q CB -0.056 28.636 28.738 -0.076 0.000 0.903 170 Q HN 0.542 nan 8.270 nan 0.000 0.433 174 I N 1.904 122.455 120.570 -0.031 0.000 2.226 174 I HA -0.162 4.008 4.170 0.000 0.000 0.245 174 I C 2.098 177.978 176.117 -0.395 0.000 1.100 174 I CA 1.087 62.249 61.300 -0.229 0.000 1.374 174 I CB -0.120 37.775 38.000 -0.176 0.000 1.057 174 I HN 0.267 nan 8.210 nan 0.000 0.413 175 L N 0.354 121.469 121.223 -0.181 0.000 2.083 175 L HA -0.151 4.189 4.340 0.000 0.000 0.209 175 L C 2.297 179.106 176.870 -0.102 0.000 1.083 175 L CA 1.862 56.647 54.840 -0.091 0.000 0.752 175 L CB -0.606 41.445 42.059 -0.014 0.000 0.899 175 L HN 0.280 nan 8.230 nan 0.000 0.433 176 I N -0.840 119.661 120.570 -0.115 0.000 2.179 176 I HA -0.330 3.840 4.170 0.000 0.000 0.242 176 I C 2.422 178.395 176.117 -0.241 0.000 1.088 176 I CA 1.612 62.838 61.300 -0.123 0.000 1.357 176 I CB -0.294 37.660 38.000 -0.077 0.000 1.051 176 I HN 0.216 nan 8.210 nan 0.000 0.409 177 I N 0.151 120.492 120.570 -0.382 0.000 2.208 177 I HA -0.374 3.796 4.170 0.000 0.000 0.245 177 I C 2.470 178.206 176.117 -0.634 0.000 1.097 177 I CA 1.812 62.659 61.300 -0.755 0.000 1.363 177 I CB -0.663 36.840 38.000 -0.828 0.000 1.051 177 I HN 0.321 nan 8.210 nan 0.000 0.413 178 H N -0.440 118.393 119.070 -0.395 0.000 2.389 178 H HA -0.125 4.431 4.556 0.000 0.000 0.299 178 H C 2.340 177.461 175.328 -0.345 0.000 1.081 178 H CA 1.475 57.320 56.048 -0.337 0.000 1.345 178 H CB 0.006 29.771 29.762 0.005 0.000 1.393 178 H HN 0.287 nan 8.280 nan 0.000 0.520 179 T N 0.973 115.475 114.554 -0.087 0.000 2.777 179 T HA -0.106 4.244 4.350 0.000 0.000 0.266 179 T C 2.138 176.756 174.700 -0.138 0.000 1.040 179 T CA 0.803 62.858 62.100 -0.075 0.000 1.141 179 T CB -0.187 68.653 68.868 -0.046 0.000 0.868 179 T HN 0.211 nan 8.240 nan 0.000 0.444 180 L N 0.314 121.418 121.223 -0.198 0.000 2.093 180 L HA -0.084 4.256 4.340 0.000 0.000 0.208 180 L C 2.779 179.543 176.870 -0.176 0.000 1.085 180 L CA 0.771 55.524 54.840 -0.145 0.000 0.755 180 L CB -0.604 41.389 42.059 -0.110 0.000 0.904 180 L HN 0.374 nan 8.230 nan 0.000 0.435 181 C N -0.790 118.263 119.300 -0.412 0.000 2.435 181 C HA -0.146 4.314 4.460 0.000 0.000 0.279 181 C C 2.846 177.571 174.990 -0.441 0.000 1.321 181 C CA 0.643 59.329 59.018 -0.554 0.000 1.752 181 C CB -0.439 26.558 27.740 -1.237 0.000 1.959 181 C HN 0.524 nan 8.230 nan 0.000 0.500 182 Q N 1.156 120.744 119.800 -0.353 0.000 2.079 182 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 182 Q C 1.851 177.867 176.000 0.026 0.000 0.974 182 Q CA 1.779 57.582 55.803 -0.001 0.000 0.840 182 Q CB -0.428 28.356 28.738 0.077 0.000 0.898 182 Q HN 0.658 nan 8.270 nan 0.000 0.430 183 I N -0.165 120.398 120.570 -0.011 0.000 2.208 183 I HA -0.282 3.889 4.170 0.000 0.000 0.245 183 I C 2.068 178.221 176.117 0.060 0.000 1.097 183 I CA 1.152 62.462 61.300 0.018 0.000 1.363 183 I CB -0.278 37.722 38.000 0.000 0.000 1.051 183 I HN 0.249 nan 8.210 nan 0.000 0.413 184 I N 0.342 120.956 120.570 0.073 0.000 2.286 184 I HA -0.293 3.877 4.170 0.000 0.000 0.248 184 I C 2.089 178.362 176.117 0.259 0.000 1.115 184 I CA 1.274 62.683 61.300 0.181 0.000 1.392 184 I CB -0.432 37.651 38.000 0.138 0.000 1.065 184 I HN 0.212 nan 8.210 nan 0.000 0.418 185 D N 1.014 121.515 120.400 0.170 0.000 2.092 185 D HA -0.191 4.449 4.640 0.000 0.000 0.193 185 D C 2.046 178.451 176.300 0.176 0.000 0.994 185 D CA 1.295 55.412 54.000 0.195 0.000 0.828 185 D CB -0.115 40.814 40.800 0.214 0.000 0.963 185 D HN 0.331 nan 8.370 nan 0.000 0.450 186 E N -0.293 119.981 120.200 0.123 0.000 2.409 186 E HA -0.078 4.272 4.350 0.000 0.000 0.198 186 E C 1.653 178.282 176.600 0.049 0.000 1.024 186 E CA 0.301 56.748 56.400 0.078 0.000 0.861 186 E CB 0.103 29.835 29.700 0.053 0.000 0.788 186 E HN 0.036 nan 8.360 nan 0.000 0.521 187 S N -0.608 115.131 115.700 0.065 0.000 2.439 187 S HA 0.053 4.523 4.470 0.000 0.000 0.224 187 S C 0.477 174.950 174.600 -0.212 0.000 1.029 187 S CA 0.192 58.348 58.200 -0.074 0.000 0.946 187 S CB 0.200 63.346 63.200 -0.090 0.000 0.797 187 S HN 0.014 nan 8.310 nan 0.000 0.504 188 F N 0.000 119.959 119.950 0.015 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 58.009 58.000 0.015 0.000 1.383 188 F CB 0.000 39.010 39.000 0.017 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574