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 1y2z_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVGYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 H N 2.042 121.084 119.070 -0.047 0.000 2.452 2 H HA 0.556 5.113 4.556 0.002 0.000 0.240 2 H C -1.390 173.911 175.328 -0.046 0.000 1.498 2 H CA -0.039 55.985 56.048 -0.040 0.000 1.142 2 H CB 0.275 30.019 29.762 -0.031 0.000 1.599 2 H HN 0.414 nan 8.280 nan 0.000 0.527 3 L N 1.739 122.808 121.223 -0.257 0.000 2.307 3 L HA 0.211 4.552 4.340 0.002 0.000 0.282 3 L C 0.625 177.313 176.870 -0.304 0.000 1.051 3 L CA -0.509 54.177 54.840 -0.257 0.000 0.804 3 L CB 1.869 43.824 42.059 -0.172 0.000 1.197 3 L HN 0.255 nan 8.230 nan 0.000 0.431 4 T N 4.280 118.668 114.554 -0.278 0.000 2.897 4 T HA 0.117 4.468 4.350 0.002 0.000 0.294 4 T C -1.620 172.997 174.700 -0.138 0.000 1.004 4 T CA -1.015 60.962 62.100 -0.207 0.000 1.106 4 T CB 1.463 70.234 68.868 -0.162 0.000 0.949 4 T HN 0.405 nan 8.240 nan 0.000 0.520 5 P HA -0.148 nan 4.420 nan 0.000 0.217 5 P C 1.114 178.370 177.300 -0.073 0.000 1.151 5 P CA 1.172 64.224 63.100 -0.080 0.000 0.849 5 P CB 0.228 31.891 31.700 -0.060 0.000 0.787 6 E N -0.452 119.706 120.200 -0.070 0.000 2.106 6 E HA -0.160 4.191 4.350 0.002 0.000 0.192 6 E C 1.956 178.516 176.600 -0.067 0.000 0.984 6 E CA 1.099 57.464 56.400 -0.057 0.000 0.806 6 E CB -0.722 28.948 29.700 -0.049 0.000 0.750 6 E HN 0.438 nan 8.360 nan 0.000 0.458 7 E N 0.638 120.784 120.200 -0.090 0.000 2.107 7 E HA -0.107 4.244 4.350 0.002 0.000 0.191 7 E C 1.866 178.392 176.600 -0.123 0.000 0.982 7 E CA 0.713 57.050 56.400 -0.105 0.000 0.809 7 E CB -0.022 29.603 29.700 -0.125 0.000 0.756 7 E HN 0.185 nan 8.360 nan 0.000 0.459 8 K N 0.806 121.134 120.400 -0.121 0.000 2.026 8 K HA -0.135 4.186 4.320 0.002 0.000 0.208 8 K C 2.526 179.070 176.600 -0.092 0.000 1.048 8 K CA 1.591 57.805 56.287 -0.123 0.000 0.929 8 K CB -0.279 32.157 32.500 -0.108 0.000 0.713 8 K HN 0.051 nan 8.250 nan 0.000 0.439 9 S N 0.978 116.640 115.700 -0.064 0.000 2.399 9 S HA -0.102 4.369 4.470 0.002 0.000 0.231 9 S C 2.235 176.827 174.600 -0.013 0.000 1.022 9 S CA 1.032 59.212 58.200 -0.034 0.000 0.983 9 S CB -0.135 63.049 63.200 -0.027 0.000 0.803 9 S HN 0.297 nan 8.310 nan 0.000 0.480 10 A N 1.258 124.065 122.820 -0.023 0.000 1.897 10 A HA 0.146 4.467 4.320 0.002 0.000 0.215 10 A C 2.410 180.033 177.584 0.065 0.000 1.181 10 A CA 1.434 53.479 52.037 0.013 0.000 0.620 10 A CB -1.085 17.913 19.000 -0.003 0.000 0.821 10 A HN 0.455 nan 8.150 nan 0.000 0.443 11 V N -0.657 119.230 119.914 -0.045 0.000 2.220 11 V HA -0.256 3.866 4.120 0.002 0.000 0.246 11 V C 2.736 178.892 176.094 0.103 0.000 1.049 11 V CA 2.598 64.794 62.300 -0.174 0.000 1.003 11 V CB -1.269 30.278 31.823 -0.459 0.000 0.634 11 V HN 0.579 nan 8.190 nan 0.000 0.444 12 T N -0.048 114.525 114.554 0.032 0.000 2.665 12 T HA -0.260 4.091 4.350 0.002 0.000 0.268 12 T C 1.906 176.706 174.700 0.166 0.000 1.035 12 T CA 1.996 64.152 62.100 0.093 0.000 1.151 12 T CB -0.407 68.469 68.868 0.013 0.000 0.862 12 T HN 0.584 nan 8.240 nan 0.000 0.438 13 A N 0.877 123.766 122.820 0.116 0.000 1.969 13 A HA 0.088 4.409 4.320 0.002 0.000 0.218 13 A C 2.238 179.882 177.584 0.100 0.000 1.169 13 A CA 0.862 52.957 52.037 0.096 0.000 0.635 13 A CB -0.527 18.506 19.000 0.054 0.000 0.810 13 A HN 0.458 nan 8.150 nan 0.000 0.445 14 L N -1.358 119.947 121.223 0.136 0.000 2.095 14 L HA -0.064 4.277 4.340 0.002 0.000 0.204 14 L C 2.165 179.071 176.870 0.060 0.000 1.080 14 L CA 1.491 56.317 54.840 -0.024 0.000 0.759 14 L CB -0.991 41.065 42.059 -0.006 0.000 0.914 14 L HN 0.759 nan 8.230 nan 0.000 0.439 15 W N 1.162 122.524 121.300 0.103 0.000 2.342 15 W HA -0.213 4.448 4.660 0.002 0.000 0.297 15 W C 1.945 178.535 176.519 0.118 0.000 1.213 15 W CA 1.484 58.923 57.345 0.157 0.000 1.251 15 W CB -0.281 29.302 29.460 0.207 0.000 1.136 15 W HN 0.343 nan 8.180 nan 0.000 0.526 16 G N 0.580 109.486 108.800 0.177 0.000 2.475 16 G HA2 -0.299 3.662 3.960 0.002 0.000 0.220 16 G HA3 -0.299 3.662 3.960 0.002 0.000 0.220 16 G C 1.459 176.370 174.900 0.019 0.000 1.125 16 G CA 0.854 46.005 45.100 0.086 0.000 0.755 16 G HN 0.265 nan 8.290 nan 0.000 0.565 17 K N -0.222 120.201 120.400 0.038 0.000 2.444 17 K HA 0.223 4.544 4.320 0.002 0.000 0.193 17 K C 0.034 176.705 176.600 0.118 0.000 1.024 17 K CA -0.309 56.049 56.287 0.120 0.000 1.077 17 K CB 0.792 33.462 32.500 0.283 0.000 0.833 17 K HN 0.147 nan 8.250 nan 0.000 0.517 18 V N 2.503 122.348 119.914 -0.115 0.000 2.546 18 V HA 0.043 4.165 4.120 0.002 0.000 0.284 18 V C 0.169 176.091 176.094 -0.288 0.000 1.050 18 V CA -0.882 61.247 62.300 -0.285 0.000 0.981 18 V CB 1.261 32.581 31.823 -0.839 0.000 0.990 18 V HN 0.221 nan 8.190 nan 0.000 0.474 19 N N 4.110 122.674 118.700 -0.227 0.000 2.500 19 N HA 0.138 4.880 4.740 0.002 0.000 0.236 19 N C 0.648 176.047 175.510 -0.186 0.000 1.022 19 N CA -0.080 52.873 53.050 -0.161 0.000 0.935 19 N CB 1.607 40.030 38.487 -0.107 0.000 1.147 19 N HN 0.383 nan 8.380 nan 0.000 0.512 20 V N 3.092 122.909 119.914 -0.161 0.000 2.490 20 V HA -0.214 3.907 4.120 0.002 0.000 0.250 20 V C 1.268 177.329 176.094 -0.055 0.000 1.061 20 V CA 1.588 63.829 62.300 -0.098 0.000 1.064 20 V CB -0.360 31.462 31.823 0.000 0.000 0.670 20 V HN 0.558 nan 8.190 nan 0.000 0.461 21 D N 0.035 120.407 120.400 -0.048 0.000 2.084 21 D HA -0.155 4.486 4.640 0.002 0.000 0.194 21 D C 2.271 178.550 176.300 -0.035 0.000 0.990 21 D CA 1.516 55.499 54.000 -0.029 0.000 0.826 21 D CB -0.146 40.640 40.800 -0.022 0.000 0.971 21 D HN 0.536 nan 8.370 nan 0.000 0.453 22 E N 0.033 120.205 120.200 -0.047 0.000 2.046 22 E HA -0.067 4.284 4.350 0.002 0.000 0.190 22 E C 2.277 178.844 176.600 -0.056 0.000 0.982 22 E CA 0.542 56.924 56.400 -0.030 0.000 0.800 22 E CB 0.079 29.777 29.700 -0.003 0.000 0.756 22 E HN 0.078 nan 8.360 nan 0.000 0.449 23 V N 1.116 120.943 119.914 -0.145 0.000 2.427 23 V HA -0.164 3.957 4.120 0.002 0.000 0.248 23 V C 2.334 178.359 176.094 -0.115 0.000 1.051 23 V CA 1.903 64.071 62.300 -0.220 0.000 1.048 23 V CB -0.903 30.707 31.823 -0.355 0.000 0.666 23 V HN 0.382 nan 8.190 nan 0.000 0.456 24 G N 0.248 109.005 108.800 -0.072 0.000 2.421 24 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 24 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 24 G C 1.631 176.510 174.900 -0.035 0.000 1.171 24 G CA 0.904 45.979 45.100 -0.042 0.000 0.775 24 G HN 0.567 nan 8.290 nan 0.000 0.543 25 G N 0.053 108.838 108.800 -0.025 0.000 2.402 25 G HA2 -0.110 3.851 3.960 0.002 0.000 0.216 25 G HA3 -0.110 3.851 3.960 0.002 0.000 0.216 25 G C 1.580 176.474 174.900 -0.009 0.000 1.162 25 G CA 1.032 46.125 45.100 -0.012 0.000 0.777 25 G HN 0.481 nan 8.290 nan 0.000 0.539 26 E N 0.229 120.425 120.200 -0.006 0.000 2.072 26 E HA -0.025 4.326 4.350 0.002 0.000 0.191 26 E C 2.915 179.510 176.600 -0.008 0.000 0.985 26 E CA 0.709 57.115 56.400 0.009 0.000 0.801 26 E CB -0.096 29.641 29.700 0.063 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.452 27 A N 1.083 123.886 122.820 -0.028 0.000 1.858 27 A HA -0.182 4.140 4.320 0.002 0.000 0.216 27 A C 2.128 179.701 177.584 -0.019 0.000 1.190 27 A CA 1.119 53.136 52.037 -0.034 0.000 0.617 27 A CB -0.659 18.302 19.000 -0.065 0.000 0.827 27 A HN 0.286 nan 8.150 nan 0.000 0.443 28 L N -0.035 121.173 121.223 -0.024 0.000 2.083 28 L HA -0.013 4.328 4.340 0.002 0.000 0.209 28 L C 2.420 179.273 176.870 -0.028 0.000 1.083 28 L CA 2.140 56.966 54.840 -0.023 0.000 0.752 28 L CB -0.805 41.234 42.059 -0.033 0.000 0.899 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -1.069 107.717 108.800 -0.022 0.000 2.404 29 G HA2 -0.234 3.727 3.960 0.002 0.000 0.215 29 G HA3 -0.234 3.727 3.960 0.002 0.000 0.215 29 G C 1.752 176.638 174.900 -0.023 0.000 1.174 29 G CA 0.638 45.726 45.100 -0.020 0.000 0.780 29 G HN 0.340 nan 8.290 nan 0.000 0.537 30 R N -0.573 119.915 120.500 -0.021 0.000 2.096 30 R HA 0.022 4.363 4.340 0.002 0.000 0.235 30 R C 2.493 178.784 176.300 -0.015 0.000 1.127 30 R CA 1.000 57.082 56.100 -0.031 0.000 0.968 30 R CB -0.463 29.819 30.300 -0.031 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 1.086 122.326 121.223 0.029 0.000 1.989 31 L HA -0.183 4.158 4.340 0.002 0.000 0.211 31 L C 1.961 178.855 176.870 0.040 0.000 1.071 31 L CA 1.725 56.623 54.840 0.096 0.000 0.749 31 L CB -0.331 41.773 42.059 0.074 0.000 0.890 31 L HN 0.155 nan 8.230 nan 0.000 0.431 32 L N -1.486 119.739 121.223 0.003 0.000 2.191 32 L HA -0.189 4.152 4.340 0.002 0.000 0.212 32 L C 2.257 179.096 176.870 -0.050 0.000 1.103 32 L CA 0.849 55.684 54.840 -0.008 0.000 0.769 32 L CB -0.497 41.559 42.059 -0.004 0.000 0.908 32 L HN 0.224 nan 8.230 nan 0.000 0.438 33 V N -0.665 119.205 119.914 -0.073 0.000 2.500 33 V HA 0.001 4.122 4.120 0.002 0.000 0.243 33 V C 2.511 178.493 176.094 -0.186 0.000 1.039 33 V CA 1.556 63.797 62.300 -0.099 0.000 1.053 33 V CB -0.468 31.308 31.823 -0.077 0.000 0.695 33 V HN 0.468 nan 8.190 nan 0.000 0.463 34 G N -0.858 107.768 108.800 -0.290 0.000 2.394 34 G HA2 -0.161 3.800 3.960 0.002 0.000 0.215 34 G HA3 -0.161 3.800 3.960 0.002 0.000 0.215 34 G C 0.500 174.849 174.900 -0.918 0.000 1.165 34 G CA 0.468 45.212 45.100 -0.592 0.000 0.784 34 G HN 0.571 nan 8.290 nan 0.000 0.535 35 Y N 0.895 120.963 120.300 -0.386 0.000 2.836 35 Y HA 0.348 4.899 4.550 0.002 0.000 0.359 35 Y C -1.567 173.851 175.900 -0.804 0.000 1.060 35 Y CA -2.752 54.789 58.100 -0.932 0.000 1.161 35 Y CB 1.487 39.261 38.460 -1.144 0.000 1.225 35 Y HN 0.041 nan 8.280 nan 0.000 0.621 36 P HA -0.251 nan 4.420 nan 0.000 0.218 36 P C 1.273 178.586 177.300 0.022 0.000 1.150 36 P CA 2.005 65.070 63.100 -0.059 0.000 0.841 36 P CB -0.089 31.658 31.700 0.078 0.000 0.784 37 W N 0.372 121.722 121.300 0.083 0.000 2.525 37 W HA -0.073 4.588 4.660 0.001 0.000 0.259 37 W C 1.601 178.140 176.519 0.033 0.000 1.253 37 W CA 1.419 58.784 57.345 0.033 0.000 1.262 37 W CB -2.477 26.996 29.460 0.021 0.000 1.122 37 W HN -0.038 nan 8.180 nan 0.000 0.607 38 T N -1.397 113.072 114.554 -0.142 0.000 3.051 38 T HA -0.158 4.193 4.350 0.002 0.000 0.269 38 T C 1.440 176.270 174.700 0.216 0.000 1.127 38 T CA 1.404 63.561 62.100 0.095 0.000 1.107 38 T CB -0.516 68.390 68.868 0.063 0.000 0.898 38 T HN 0.489 nan 8.240 nan 0.000 0.517 39 Q N 0.970 120.840 119.800 0.117 0.000 2.436 39 Q HA 0.009 4.350 4.340 0.002 0.000 0.209 39 Q C 2.475 178.455 176.000 -0.034 0.000 0.965 39 Q CA 0.608 56.498 55.803 0.144 0.000 0.910 39 Q CB -0.260 28.531 28.738 0.089 0.000 0.980 39 Q HN 0.746 nan 8.270 nan 0.000 0.491 40 R N 0.055 120.428 120.500 -0.212 0.000 2.200 40 R HA -0.132 4.210 4.340 0.002 0.000 0.234 40 R C 0.844 176.802 176.300 -0.570 0.000 1.127 40 R CA 1.362 57.215 56.100 -0.411 0.000 0.989 40 R CB -0.340 29.604 30.300 -0.592 0.000 0.869 40 R HN 0.235 nan 8.270 nan 0.000 0.459 41 F N -0.330 119.353 119.950 -0.446 0.000 2.749 41 F HA 0.279 4.807 4.527 0.002 0.000 0.300 41 F C 0.379 175.567 175.800 -1.020 0.000 1.103 41 F CA -0.190 57.344 58.000 -0.777 0.000 1.342 41 F CB 0.408 38.762 39.000 -1.078 0.000 1.098 41 F HN -0.140 nan 8.300 nan 0.000 0.586 42 F N 0.040 119.862 119.950 -0.214 0.000 2.739 42 F HA 0.297 4.825 4.527 0.002 0.000 0.345 42 F C 1.219 176.849 175.800 -0.284 0.000 1.373 42 F CA -0.477 57.163 58.000 -0.600 0.000 1.160 42 F CB 0.041 38.483 39.000 -0.930 0.000 1.137 42 F HN -0.130 nan 8.300 nan 0.000 0.524 43 E N 0.177 120.362 120.200 -0.025 0.000 2.158 43 E HA -0.121 4.230 4.350 0.002 0.000 0.191 43 E C 2.198 178.870 176.600 0.121 0.000 0.982 43 E CA 1.271 57.695 56.400 0.039 0.000 0.823 43 E CB -0.034 29.670 29.700 0.006 0.000 0.766 43 E HN 0.446 nan 8.360 nan 0.000 0.468 44 S N -0.208 115.598 115.700 0.177 0.000 2.555 44 S HA 0.022 4.493 4.470 0.002 0.000 0.230 44 S C 1.755 176.590 174.600 0.393 0.000 0.978 44 S CA 0.125 58.474 58.200 0.249 0.000 0.934 44 S CB -0.645 62.694 63.200 0.233 0.000 0.766 44 S HN 0.192 nan 8.310 nan 0.000 0.533 45 F N 2.009 122.015 119.950 0.094 0.000 2.367 45 F HA 0.307 4.835 4.527 0.002 0.000 0.298 45 F C 2.007 177.837 175.800 0.049 0.000 1.094 45 F CA 0.174 58.218 58.000 0.073 0.000 1.409 45 F CB 0.033 39.082 39.000 0.082 0.000 1.064 45 F HN 0.606 nan 8.300 nan 0.000 0.528 46 G N 0.321 109.263 108.800 0.237 0.000 2.317 46 G HA2 -0.205 3.756 3.960 0.002 0.000 0.196 46 G HA3 -0.205 3.756 3.960 0.002 0.000 0.196 46 G C -1.615 173.351 174.900 0.110 0.000 1.255 46 G CA -0.443 44.738 45.100 0.135 0.000 1.243 46 G HN 0.104 nan 8.290 nan 0.000 0.535 47 D N 0.980 121.430 120.400 0.082 0.000 2.316 47 D HA 0.567 5.209 4.640 0.002 0.000 0.245 47 D C 0.908 177.246 176.300 0.063 0.000 1.171 47 D CA -0.191 53.845 54.000 0.061 0.000 0.856 47 D CB 0.403 41.228 40.800 0.042 0.000 1.090 47 D HN 0.489 nan 8.370 nan 0.000 0.476 48 L N 2.947 124.205 121.223 0.058 0.000 3.289 48 L HA 0.226 4.567 4.340 0.002 0.000 0.291 48 L C 1.449 178.339 176.870 0.033 0.000 1.279 48 L CA -0.302 54.568 54.840 0.050 0.000 1.025 48 L CB 0.449 42.548 42.059 0.066 0.000 1.413 48 L HN 0.243 nan 8.230 nan 0.000 0.593 49 S N -0.217 115.500 115.700 0.028 0.000 2.447 49 S HA -0.025 4.446 4.470 0.002 0.000 0.233 49 S C 1.024 175.631 174.600 0.012 0.000 1.006 49 S CA 1.276 59.488 58.200 0.020 0.000 0.957 49 S CB -0.161 63.050 63.200 0.019 0.000 0.773 49 S HN 0.689 nan 8.310 nan 0.000 0.507 50 T N -2.660 111.900 114.554 0.010 0.000 2.883 50 T HA 0.435 4.786 4.350 0.002 0.000 0.301 50 T C -2.831 171.867 174.700 -0.003 0.000 1.158 50 T CA -1.858 60.243 62.100 0.001 0.000 1.007 50 T CB 1.741 70.610 68.868 0.001 0.000 1.186 50 T HN -0.323 nan 8.240 nan 0.000 0.499 51 P HA -0.161 nan 4.420 nan 0.000 0.215 51 P C 1.176 178.469 177.300 -0.012 0.000 1.163 51 P CA 1.547 64.635 63.100 -0.020 0.000 0.894 51 P CB -0.045 31.638 31.700 -0.028 0.000 0.791 52 D N -0.236 120.158 120.400 -0.010 0.000 2.116 52 D HA -0.191 4.451 4.640 0.002 0.000 0.193 52 D C 1.904 178.205 176.300 0.001 0.000 0.998 52 D CA 1.789 55.785 54.000 -0.006 0.000 0.836 52 D CB -0.916 39.881 40.800 -0.006 0.000 0.951 52 D HN 0.156 nan 8.370 nan 0.000 0.449 53 A N 0.840 123.663 122.820 0.006 0.000 2.015 53 A HA -0.038 4.283 4.320 0.002 0.000 0.219 53 A C 2.554 180.152 177.584 0.022 0.000 1.163 53 A CA 0.848 52.894 52.037 0.015 0.000 0.646 53 A CB -0.405 18.607 19.000 0.019 0.000 0.806 53 A HN 0.164 nan 8.150 nan 0.000 0.448 54 V N -0.356 119.568 119.914 0.016 0.000 2.331 54 V HA -0.169 3.952 4.120 0.002 0.000 0.242 54 V C 2.540 178.642 176.094 0.014 0.000 1.034 54 V CA 1.620 63.932 62.300 0.021 0.000 1.027 54 V CB -0.581 31.247 31.823 0.009 0.000 0.667 54 V HN 0.460 nan 8.190 nan 0.000 0.457 55 M N 0.804 120.406 119.600 0.003 0.000 2.202 55 M HA -0.077 4.404 4.480 0.002 0.000 0.262 55 M C 2.123 178.424 176.300 0.002 0.000 1.063 55 M CA 1.978 57.278 55.300 -0.001 0.000 1.097 55 M CB -1.729 30.867 32.600 -0.008 0.000 1.382 55 M HN 0.445 nan 8.290 nan 0.000 0.413 56 G N -0.174 108.628 108.800 0.004 0.000 2.539 56 G HA2 -0.102 3.859 3.960 0.002 0.000 0.215 56 G HA3 -0.102 3.859 3.960 0.002 0.000 0.215 56 G C 0.783 175.686 174.900 0.005 0.000 1.141 56 G CA -0.230 44.871 45.100 0.002 0.000 0.806 56 G HN 0.436 nan 8.290 nan 0.000 0.533 57 N N 1.816 120.526 118.700 0.015 0.000 2.414 57 N HA 0.035 4.776 4.740 0.002 0.000 0.268 57 N C -1.015 174.495 175.510 -0.001 0.000 1.286 57 N CA -1.225 51.837 53.050 0.019 0.000 0.896 57 N CB 1.825 40.346 38.487 0.057 0.000 1.093 57 N HN 0.048 nan 8.380 nan 0.000 0.480 58 P HA -0.129 nan 4.420 nan 0.000 0.218 58 P C 0.840 178.084 177.300 -0.093 0.000 1.149 58 P CA 1.203 64.276 63.100 -0.046 0.000 0.817 58 P CB 0.450 32.123 31.700 -0.046 0.000 0.785 59 K N -0.303 120.000 120.400 -0.161 0.000 2.097 59 K HA -0.041 4.280 4.320 0.002 0.000 0.205 59 K C 2.099 178.495 176.600 -0.340 0.000 1.050 59 K CA 0.851 56.888 56.287 -0.417 0.000 0.938 59 K CB -0.418 31.628 32.500 -0.756 0.000 0.718 59 K HN -0.026 nan 8.250 nan 0.000 0.442 60 V N 1.277 121.172 119.914 -0.031 0.000 2.307 60 V HA -0.241 3.880 4.120 0.002 0.000 0.245 60 V C 1.905 178.038 176.094 0.066 0.000 1.045 60 V CA 1.720 64.103 62.300 0.140 0.000 1.024 60 V CB -0.238 31.655 31.823 0.115 0.000 0.651 60 V HN 0.221 nan 8.190 nan 0.000 0.449 61 K N 0.432 120.841 120.400 0.014 0.000 2.057 61 K HA -0.071 4.250 4.320 0.002 0.000 0.207 61 K C 2.144 178.748 176.600 0.006 0.000 1.049 61 K CA 1.544 57.834 56.287 0.004 0.000 0.931 61 K CB -0.543 31.953 32.500 -0.008 0.000 0.714 61 K HN 0.478 nan 8.250 nan 0.000 0.440 62 A N -0.183 122.634 122.820 -0.004 0.000 1.970 62 A HA -0.145 4.176 4.320 0.002 0.000 0.216 62 A C 1.926 179.545 177.584 0.059 0.000 1.170 62 A CA 1.480 53.519 52.037 0.003 0.000 0.645 62 A CB -0.579 18.400 19.000 -0.034 0.000 0.816 62 A HN 0.375 nan 8.150 nan 0.000 0.447 63 H N -0.188 118.879 119.070 -0.005 0.000 2.395 63 H HA 0.046 4.603 4.556 0.002 0.000 0.299 63 H C 2.134 177.508 175.328 0.077 0.000 1.070 63 H CA 1.519 57.620 56.048 0.089 0.000 1.356 63 H CB -0.494 29.413 29.762 0.242 0.000 1.401 63 H HN 0.318 nan 8.280 nan 0.000 0.524 64 G N 0.550 109.347 108.800 -0.005 0.000 2.440 64 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 64 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 64 G C 1.730 176.602 174.900 -0.046 0.000 1.154 64 G CA 0.721 45.789 45.100 -0.052 0.000 0.767 64 G HN 0.378 nan 8.290 nan 0.000 0.552 65 K N 0.451 120.841 120.400 -0.017 0.000 2.155 65 K HA -0.016 4.305 4.320 0.002 0.000 0.203 65 K C 2.398 179.011 176.600 0.021 0.000 1.052 65 K CA 1.183 57.474 56.287 0.007 0.000 0.948 65 K CB -0.126 32.381 32.500 0.012 0.000 0.728 65 K HN 0.300 nan 8.250 nan 0.000 0.448 66 K N 0.265 120.662 120.400 -0.005 0.000 2.062 66 K HA -0.066 4.255 4.320 0.002 0.000 0.205 66 K C 1.917 178.524 176.600 0.012 0.000 1.051 66 K CA 0.882 57.177 56.287 0.014 0.000 0.941 66 K CB 0.151 32.666 32.500 0.025 0.000 0.719 66 K HN -0.081 nan 8.250 nan 0.000 0.440 67 V N 1.381 121.246 119.914 -0.081 0.000 2.307 67 V HA -0.221 3.901 4.120 0.002 0.000 0.245 67 V C 2.237 178.386 176.094 0.093 0.000 1.045 67 V CA 1.327 63.610 62.300 -0.028 0.000 1.024 67 V CB -0.292 31.441 31.823 -0.149 0.000 0.651 67 V HN 0.393 nan 8.190 nan 0.000 0.449 68 L N 0.285 121.562 121.223 0.090 0.000 2.275 68 L HA -0.055 4.286 4.340 0.002 0.000 0.215 68 L C 2.434 179.500 176.870 0.326 0.000 1.119 68 L CA 1.776 56.741 54.840 0.208 0.000 0.790 68 L CB -1.397 40.746 42.059 0.139 0.000 0.919 68 L HN 0.489 nan 8.230 nan 0.000 0.443 69 G N -0.313 108.615 108.800 0.214 0.000 2.453 69 G HA2 -0.258 3.703 3.960 0.002 0.000 0.215 69 G HA3 -0.258 3.703 3.960 0.002 0.000 0.215 69 G C 1.753 176.791 174.900 0.230 0.000 1.201 69 G CA 0.841 46.064 45.100 0.206 0.000 0.784 69 G HN 0.455 nan 8.290 nan 0.000 0.545 70 A N 0.284 123.230 122.820 0.210 0.000 1.948 70 A HA -0.037 4.284 4.320 0.002 0.000 0.220 70 A C 2.206 179.988 177.584 0.329 0.000 1.177 70 A CA 1.814 53.991 52.037 0.233 0.000 0.636 70 A CB -0.609 18.540 19.000 0.249 0.000 0.815 70 A HN 0.462 nan 8.150 nan 0.000 0.449 71 F N 0.527 120.586 119.950 0.182 0.000 2.075 71 F HA -0.152 4.376 4.527 0.002 0.000 0.297 71 F C 2.709 178.570 175.800 0.101 0.000 1.113 71 F CA 1.947 60.034 58.000 0.144 0.000 1.218 71 F CB -0.506 38.529 39.000 0.058 0.000 0.984 71 F HN 0.216 nan 8.300 nan 0.000 0.472 72 S N 0.137 116.077 115.700 0.400 0.000 2.380 72 S HA -0.250 4.221 4.470 0.002 0.000 0.229 72 S C 1.663 176.328 174.600 0.108 0.000 1.043 72 S CA 1.987 60.389 58.200 0.338 0.000 1.038 72 S CB -0.623 62.948 63.200 0.618 0.000 0.872 72 S HN 0.522 nan 8.310 nan 0.000 0.456 73 D N 0.244 120.705 120.400 0.103 0.000 2.219 73 D HA 0.027 4.668 4.640 0.002 0.000 0.205 73 D C 1.977 178.260 176.300 -0.028 0.000 0.970 73 D CA 1.025 55.053 54.000 0.046 0.000 0.851 73 D CB -0.877 39.936 40.800 0.022 0.000 0.943 73 D HN 0.526 nan 8.370 nan 0.000 0.488 74 G N 0.487 109.214 108.800 -0.123 0.000 2.484 74 G HA2 -0.127 3.834 3.960 0.002 0.000 0.218 74 G HA3 -0.127 3.834 3.960 0.002 0.000 0.218 74 G C 1.538 176.339 174.900 -0.165 0.000 1.130 74 G CA -0.034 44.942 45.100 -0.207 0.000 0.784 74 G HN 0.265 nan 8.290 nan 0.000 0.543 75 L N 0.427 121.494 121.223 -0.261 0.000 2.551 75 L HA 0.133 4.474 4.340 0.002 0.000 0.228 75 L C 2.718 179.487 176.870 -0.167 0.000 1.153 75 L CA 0.482 55.138 54.840 -0.307 0.000 0.851 75 L CB 0.040 41.808 42.059 -0.486 0.000 0.959 75 L HN 0.312 nan 8.230 nan 0.000 0.451 76 A N -1.680 121.096 122.820 -0.073 0.000 2.303 76 A HA 0.067 4.388 4.320 0.002 0.000 0.217 76 A C 0.419 177.750 177.584 -0.423 0.000 1.205 76 A CA 0.102 52.033 52.037 -0.176 0.000 0.875 76 A CB -0.248 18.667 19.000 -0.141 0.000 0.910 76 A HN 0.471 nan 8.150 nan 0.000 0.501 77 H N -1.541 117.428 119.070 -0.168 0.000 2.790 77 H HA 0.286 4.843 4.556 0.002 0.000 0.232 77 H C 0.542 175.779 175.328 -0.153 0.000 1.313 77 H CA -0.608 55.344 56.048 -0.160 0.000 1.011 77 H CB 0.029 29.674 29.762 -0.196 0.000 2.105 77 H HN 0.168 nan 8.280 nan 0.000 0.580 78 L N 0.526 121.706 121.223 -0.072 0.000 2.450 78 L HA -0.068 4.273 4.340 0.002 0.000 0.224 78 L C 0.756 177.583 176.870 -0.072 0.000 1.149 78 L CA 1.559 56.341 54.840 -0.096 0.000 0.816 78 L CB 0.074 42.048 42.059 -0.141 0.000 0.932 78 L HN 0.375 nan 8.230 nan 0.000 0.449 79 D N -1.427 118.937 120.400 -0.059 0.000 2.363 79 D HA 0.102 4.743 4.640 0.002 0.000 0.214 79 D C 0.102 176.381 176.300 -0.035 0.000 1.093 79 D CA 0.215 54.187 54.000 -0.048 0.000 0.837 79 D CB 0.213 40.981 40.800 -0.054 0.000 0.948 79 D HN 0.235 nan 8.370 nan 0.000 0.507 80 N N 0.501 119.184 118.700 -0.027 0.000 2.926 80 N HA 0.038 4.779 4.740 0.002 0.000 0.201 80 N C 0.489 175.976 175.510 -0.040 0.000 1.419 80 N CA 0.003 53.035 53.050 -0.031 0.000 0.838 80 N CB -0.182 38.290 38.487 -0.024 0.000 1.534 80 N HN -0.170 nan 8.380 nan 0.000 0.569 81 L N 0.030 121.243 121.223 -0.017 0.000 2.141 81 L HA 0.024 4.365 4.340 0.002 0.000 0.209 81 L C 2.129 179.051 176.870 0.085 0.000 1.094 81 L CA 0.749 55.622 54.840 0.054 0.000 0.763 81 L CB -0.162 41.968 42.059 0.119 0.000 0.908 81 L HN 0.265 nan 8.230 nan 0.000 0.437 82 K N 0.780 121.179 120.400 -0.001 0.000 1.991 82 K HA -0.142 4.179 4.320 0.002 0.000 0.212 82 K C 2.065 178.662 176.600 -0.005 0.000 1.049 82 K CA 1.741 58.000 56.287 -0.047 0.000 0.932 82 K CB -0.803 31.572 32.500 -0.208 0.000 0.717 82 K HN 0.281 nan 8.250 nan 0.000 0.441 83 G N -1.182 107.590 108.800 -0.047 0.000 2.422 83 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 83 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 83 G C 1.386 176.207 174.900 -0.132 0.000 1.140 83 G CA 1.365 46.433 45.100 -0.054 0.000 0.775 83 G HN 0.346 nan 8.290 nan 0.000 0.545 84 T N 0.541 114.945 114.554 -0.250 0.000 2.857 84 T HA 0.014 4.365 4.350 0.002 0.000 0.266 84 T C 1.544 175.892 174.700 -0.586 0.000 1.048 84 T CA 0.622 62.392 62.100 -0.549 0.000 1.139 84 T CB -0.231 68.120 68.868 -0.862 0.000 0.874 84 T HN 0.312 nan 8.240 nan 0.000 0.455 85 F N 0.627 120.521 119.950 -0.093 0.000 2.641 85 F HA 0.512 5.040 4.527 0.002 0.000 0.302 85 F C 2.090 177.888 175.800 -0.003 0.000 1.098 85 F CA -0.573 57.388 58.000 -0.065 0.000 1.318 85 F CB -0.249 38.690 39.000 -0.103 0.000 1.035 85 F HN 0.076 nan 8.300 nan 0.000 0.551 86 A N 0.477 123.376 122.820 0.132 0.000 1.859 86 A HA -0.237 4.084 4.320 0.002 0.000 0.217 86 A C 2.294 179.945 177.584 0.112 0.000 1.198 86 A CA 2.726 54.846 52.037 0.138 0.000 0.629 86 A CB -1.219 17.837 19.000 0.093 0.000 0.830 86 A HN 0.317 nan 8.150 nan 0.000 0.446 87 T N -0.275 114.323 114.554 0.074 0.000 2.788 87 T HA -0.100 4.252 4.350 0.002 0.000 0.268 87 T C 1.762 176.524 174.700 0.102 0.000 1.044 87 T CA 1.415 63.552 62.100 0.063 0.000 1.139 87 T CB -0.286 68.600 68.868 0.031 0.000 0.867 87 T HN 0.209 nan 8.240 nan 0.000 0.454 88 L N 1.022 122.338 121.223 0.155 0.000 2.156 88 L HA 0.104 4.445 4.340 0.002 0.000 0.208 88 L C 2.642 179.694 176.870 0.303 0.000 1.095 88 L CA 1.276 56.267 54.840 0.252 0.000 0.770 88 L CB -0.950 41.287 42.059 0.296 0.000 0.914 88 L HN 0.184 nan 8.230 nan 0.000 0.439 89 S N -0.782 115.044 115.700 0.210 0.000 2.355 89 S HA -0.176 4.295 4.470 0.002 0.000 0.222 89 S C 1.817 176.490 174.600 0.122 0.000 1.031 89 S CA 1.399 59.727 58.200 0.214 0.000 0.993 89 S CB -0.141 63.195 63.200 0.227 0.000 0.859 89 S HN 0.601 nan 8.310 nan 0.000 0.453 90 E N 0.591 120.834 120.200 0.071 0.000 2.072 90 E HA -0.141 4.211 4.350 0.002 0.000 0.191 90 E C 2.131 178.709 176.600 -0.037 0.000 0.985 90 E CA 1.135 57.533 56.400 -0.004 0.000 0.801 90 E CB -0.367 29.340 29.700 0.011 0.000 0.750 90 E HN 0.425 nan 8.360 nan 0.000 0.452 91 L N 1.047 122.280 121.223 0.017 0.000 2.012 91 L HA -0.194 4.147 4.340 0.002 0.000 0.210 91 L C 2.034 178.837 176.870 -0.112 0.000 1.073 91 L CA 2.042 56.856 54.840 -0.044 0.000 0.748 91 L CB -0.522 41.526 42.059 -0.017 0.000 0.891 91 L HN 0.057 nan 8.230 nan 0.000 0.431 92 H N -2.156 116.905 119.070 -0.016 0.000 2.421 92 H HA -0.153 4.404 4.556 0.002 0.000 0.298 92 H C 2.330 177.588 175.328 -0.118 0.000 1.087 92 H CA 1.766 57.852 56.048 0.064 0.000 1.330 92 H CB -0.397 29.593 29.762 0.380 0.000 1.388 92 H HN 0.552 nan 8.280 nan 0.000 0.526 93 C N 0.294 119.380 119.300 -0.356 0.000 2.675 93 C HA -0.086 4.375 4.460 0.002 0.000 0.285 93 C C 2.231 176.984 174.990 -0.394 0.000 1.282 93 C CA 0.980 59.556 59.018 -0.737 0.000 1.708 93 C CB -0.445 26.666 27.740 -1.048 0.000 2.134 93 C HN 0.567 nan 8.230 nan 0.000 0.494 94 D N 0.019 120.246 120.400 -0.289 0.000 2.224 94 D HA -0.045 4.596 4.640 0.002 0.000 0.205 94 D C 1.999 178.111 176.300 -0.313 0.000 0.965 94 D CA 1.192 55.076 54.000 -0.194 0.000 0.852 94 D CB -0.146 40.632 40.800 -0.036 0.000 0.947 94 D HN 0.466 nan 8.370 nan 0.000 0.494 95 K N -0.558 119.630 120.400 -0.353 0.000 2.325 95 K HA 0.277 4.599 4.320 0.002 0.000 0.203 95 K C 2.009 178.361 176.600 -0.412 0.000 1.128 95 K CA 0.102 56.205 56.287 -0.306 0.000 0.931 95 K CB 0.299 32.703 32.500 -0.160 0.000 1.125 95 K HN -0.031 nan 8.250 nan 0.000 0.487 96 L N 0.020 121.021 121.223 -0.370 0.000 2.375 96 L HA 0.097 4.438 4.340 0.002 0.000 0.215 96 L C -0.248 176.545 176.870 -0.128 0.000 1.108 96 L CA 0.184 54.887 54.840 -0.229 0.000 0.830 96 L CB -0.423 41.503 42.059 -0.222 0.000 0.959 96 L HN 0.393 nan 8.230 nan 0.000 0.457 97 H N -0.563 118.534 119.070 0.044 0.000 2.756 97 H HA -0.098 4.459 4.556 0.002 0.000 0.315 97 H C -0.373 175.067 175.328 0.186 0.000 1.210 97 H CA 0.153 56.267 56.048 0.109 0.000 1.150 97 H CB -2.107 27.720 29.762 0.108 0.000 1.463 97 H HN 0.069 nan 8.280 nan 0.000 0.427 98 V N 1.429 121.432 119.914 0.149 0.000 2.406 98 V HA 0.062 4.183 4.120 0.002 0.000 0.272 98 V C 0.994 177.079 176.094 -0.015 0.000 1.043 98 V CA -0.557 61.662 62.300 -0.135 0.000 0.915 98 V CB 1.792 33.454 31.823 -0.269 0.000 0.988 98 V HN 0.315 nan 8.190 nan 0.000 0.466 99 D N 7.249 127.640 120.400 -0.015 0.000 2.417 99 D HA 0.143 4.784 4.640 0.002 0.000 0.250 99 D C -1.616 174.404 176.300 -0.466 0.000 1.166 99 D CA -1.871 52.064 54.000 -0.108 0.000 0.881 99 D CB 1.804 42.620 40.800 0.026 0.000 1.164 99 D HN 0.220 nan 8.370 nan 0.000 0.467 100 P HA -0.127 nan 4.420 nan 0.000 0.226 100 P C 0.846 177.851 177.300 -0.492 0.000 1.146 100 P CA 0.726 63.360 63.100 -0.777 0.000 0.773 100 P CB 0.262 31.643 31.700 -0.531 0.000 0.772 101 E N 0.468 120.483 120.200 -0.308 0.000 2.153 101 E HA -0.190 4.161 4.350 0.002 0.000 0.194 101 E C 1.513 178.013 176.600 -0.166 0.000 0.988 101 E CA 1.486 57.792 56.400 -0.157 0.000 0.811 101 E CB -1.109 28.550 29.700 -0.067 0.000 0.746 101 E HN 0.259 nan 8.360 nan 0.000 0.466 102 N N -0.984 117.553 118.700 -0.271 0.000 2.205 102 N HA -0.139 4.603 4.740 0.002 0.000 0.186 102 N C 1.118 176.536 175.510 -0.154 0.000 1.015 102 N CA 1.252 54.166 53.050 -0.227 0.000 0.862 102 N CB -0.204 38.101 38.487 -0.304 0.000 0.986 102 N HN 0.153 nan 8.380 nan 0.000 0.429 103 F N 0.929 120.822 119.950 -0.095 0.000 2.216 103 F HA -0.016 4.512 4.527 0.002 0.000 0.300 103 F C 2.166 177.913 175.800 -0.088 0.000 1.085 103 F CA 0.818 58.751 58.000 -0.112 0.000 1.326 103 F CB -0.487 38.419 39.000 -0.158 0.000 1.027 103 F HN -0.050 nan 8.300 nan 0.000 0.497 104 R N -0.040 120.496 120.500 0.061 0.000 2.093 104 R HA 0.007 4.348 4.340 0.002 0.000 0.224 104 R C 2.245 178.522 176.300 -0.039 0.000 1.101 104 R CA 0.734 56.843 56.100 0.015 0.000 0.979 104 R CB -0.534 29.763 30.300 -0.004 0.000 0.877 104 R HN 0.265 nan 8.270 nan 0.000 0.441 105 L N 0.463 121.619 121.223 -0.111 0.000 2.012 105 L HA -0.214 4.127 4.340 0.002 0.000 0.210 105 L C 2.365 179.155 176.870 -0.134 0.000 1.073 105 L CA 1.000 55.689 54.840 -0.251 0.000 0.748 105 L CB -0.530 41.274 42.059 -0.425 0.000 0.891 105 L HN 0.206 nan 8.230 nan 0.000 0.431 106 L N 0.405 121.595 121.223 -0.055 0.000 2.012 106 L HA -0.117 4.224 4.340 0.002 0.000 0.210 106 L C 2.392 179.255 176.870 -0.012 0.000 1.073 106 L CA 2.221 57.056 54.840 -0.009 0.000 0.748 106 L CB -1.138 40.943 42.059 0.036 0.000 0.891 106 L HN 0.164 nan 8.230 nan 0.000 0.431 107 G N -0.691 108.113 108.800 0.006 0.000 2.476 107 G HA2 -0.355 3.607 3.960 0.002 0.000 0.218 107 G HA3 -0.355 3.607 3.960 0.002 0.000 0.218 107 G C 1.466 176.388 174.900 0.037 0.000 1.164 107 G CA 1.007 46.122 45.100 0.024 0.000 0.768 107 G HN 0.474 nan 8.290 nan 0.000 0.560 108 N N 0.218 118.938 118.700 0.034 0.000 2.142 108 N HA -0.080 4.662 4.740 0.002 0.000 0.186 108 N C 2.365 177.911 175.510 0.059 0.000 1.023 108 N CA 1.049 54.134 53.050 0.058 0.000 0.852 108 N CB -0.508 38.011 38.487 0.053 0.000 0.998 108 N HN 0.204 nan 8.380 nan 0.000 0.424 109 V N 1.501 121.444 119.914 0.048 0.000 2.295 109 V HA -0.186 3.936 4.120 0.002 0.000 0.246 109 V C 2.394 178.488 176.094 0.001 0.000 1.049 109 V CA 1.016 63.346 62.300 0.050 0.000 1.024 109 V CB -0.572 31.294 31.823 0.070 0.000 0.648 109 V HN 0.193 nan 8.190 nan 0.000 0.447 110 L N 0.270 121.476 121.223 -0.028 0.000 2.013 110 L HA -0.178 4.163 4.340 0.002 0.000 0.212 110 L C 2.399 179.226 176.870 -0.070 0.000 1.073 110 L CA 2.037 56.832 54.840 -0.075 0.000 0.753 110 L CB -0.709 41.265 42.059 -0.140 0.000 0.890 110 L HN 0.164 nan 8.230 nan 0.000 0.432 111 V N -1.281 118.630 119.914 -0.004 0.000 2.392 111 V HA -0.367 3.754 4.120 0.002 0.000 0.249 111 V C 2.635 178.676 176.094 -0.088 0.000 1.059 111 V CA 1.877 64.183 62.300 0.009 0.000 1.051 111 V CB -0.950 30.985 31.823 0.186 0.000 0.658 111 V HN 0.646 nan 8.190 nan 0.000 0.455 112 C N -0.895 118.394 119.300 -0.018 0.000 2.440 112 C HA -0.065 4.396 4.460 0.002 0.000 0.278 112 C C 2.751 177.722 174.990 -0.031 0.000 1.295 112 C CA 0.608 59.620 59.018 -0.010 0.000 1.738 112 C CB -0.725 27.024 27.740 0.015 0.000 1.987 112 C HN 0.440 nan 8.230 nan 0.000 0.492 113 V N 1.071 120.960 119.914 -0.041 0.000 2.295 113 V HA -0.210 3.911 4.120 0.002 0.000 0.246 113 V C 2.350 178.436 176.094 -0.014 0.000 1.049 113 V CA 1.829 64.144 62.300 0.026 0.000 1.024 113 V CB -0.598 31.205 31.823 -0.032 0.000 0.648 113 V HN 0.547 nan 8.190 nan 0.000 0.447 114 L N 0.065 121.138 121.223 -0.250 0.000 2.042 114 L HA -0.180 4.161 4.340 0.002 0.000 0.210 114 L C 2.710 179.281 176.870 -0.499 0.000 1.076 114 L CA 1.637 56.233 54.840 -0.407 0.000 0.749 114 L CB -0.812 40.806 42.059 -0.736 0.000 0.893 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -0.779 121.651 122.820 -0.650 0.000 1.930 115 A HA -0.280 4.041 4.320 0.002 0.000 0.217 115 A C 2.129 179.731 177.584 0.030 0.000 1.175 115 A CA 1.765 53.639 52.037 -0.271 0.000 0.627 115 A CB -0.767 18.230 19.000 -0.005 0.000 0.815 115 A HN 0.480 nan 8.150 nan 0.000 0.443 116 H N -0.475 118.564 119.070 -0.053 0.000 2.319 116 H HA -0.167 4.390 4.556 0.002 0.000 0.299 116 H C 1.970 177.247 175.328 -0.085 0.000 1.092 116 H CA 2.334 58.364 56.048 -0.031 0.000 1.302 116 H CB -0.406 29.359 29.762 0.006 0.000 1.373 116 H HN 0.684 nan 8.280 nan 0.000 0.497 117 H N -1.800 117.100 119.070 -0.283 0.000 2.333 117 H HA -0.068 4.489 4.556 0.002 0.000 0.302 117 H C 1.470 176.492 175.328 -0.509 0.000 1.075 117 H CA 1.386 57.142 56.048 -0.488 0.000 1.348 117 H CB -0.057 29.345 29.762 -0.601 0.000 1.393 117 H HN 0.375 nan 8.280 nan 0.000 0.509 118 F N 0.370 120.314 119.950 -0.010 0.000 2.727 118 F HA 0.157 4.685 4.527 0.002 0.000 0.302 118 F C 1.979 177.808 175.800 0.049 0.000 1.097 118 F CA 0.304 58.317 58.000 0.022 0.000 1.330 118 F CB 0.159 39.198 39.000 0.065 0.000 1.084 118 F HN 0.219 nan 8.300 nan 0.000 0.578 119 G N 2.297 111.192 108.800 0.159 0.000 2.698 119 G HA2 -0.494 3.468 3.960 0.002 0.000 0.337 119 G HA3 -0.494 3.468 3.960 0.002 0.000 0.337 119 G C 1.670 176.685 174.900 0.192 0.000 1.286 119 G CA 1.211 46.390 45.100 0.132 0.000 1.000 119 G HN 0.354 nan 8.290 nan 0.000 0.547 120 K N 0.753 121.235 120.400 0.137 0.000 2.077 120 K HA -0.242 4.079 4.320 0.002 0.000 0.213 120 K C 2.115 178.803 176.600 0.146 0.000 1.051 120 K CA 2.458 58.818 56.287 0.120 0.000 0.929 120 K CB -0.636 31.915 32.500 0.085 0.000 0.715 120 K HN 0.634 nan 8.250 nan 0.000 0.451 121 E N 0.075 120.387 120.200 0.188 0.000 2.171 121 E HA -0.129 4.222 4.350 0.002 0.000 0.197 121 E C 0.157 176.866 176.600 0.181 0.000 0.997 121 E CA 0.736 57.242 56.400 0.177 0.000 0.810 121 E CB -0.130 29.708 29.700 0.231 0.000 0.738 121 E HN 0.312 nan 8.360 nan 0.000 0.467 122 F N 1.884 121.882 119.950 0.080 0.000 2.626 122 F HA 0.101 4.629 4.527 0.001 0.000 0.353 122 F C 0.195 176.029 175.800 0.057 0.000 1.230 122 F CA -0.383 57.648 58.000 0.052 0.000 1.298 122 F CB -0.311 38.740 39.000 0.085 0.000 1.670 122 F HN -0.209 nan 8.300 nan 0.000 0.633 123 T N 1.716 116.189 114.554 -0.134 0.000 2.868 123 T HA 0.255 4.606 4.350 0.002 0.000 0.292 123 T C -1.592 172.985 174.700 -0.205 0.000 1.028 123 T CA -1.651 60.383 62.100 -0.109 0.000 1.059 123 T CB 1.397 70.231 68.868 -0.058 0.000 0.991 123 T HN 0.154 nan 8.240 nan 0.000 0.531 124 P HA -0.080 nan 4.420 nan 0.000 0.216 124 P C -1.464 175.769 177.300 -0.111 0.000 1.157 124 P CA 1.551 64.597 63.100 -0.090 0.000 0.880 124 P CB -1.200 30.480 31.700 -0.034 0.000 0.791 125 P HA -0.071 nan 4.420 nan 0.000 0.219 125 P C 1.559 178.796 177.300 -0.105 0.000 1.150 125 P CA 0.973 64.027 63.100 -0.077 0.000 0.814 125 P CB -0.421 31.246 31.700 -0.054 0.000 0.787 126 V N 0.174 119.983 119.914 -0.175 0.000 2.379 126 V HA -0.229 3.892 4.120 0.002 0.000 0.245 126 V C 2.783 178.711 176.094 -0.278 0.000 1.044 126 V CA 1.808 63.992 62.300 -0.193 0.000 1.036 126 V CB -1.300 30.381 31.823 -0.238 0.000 0.664 126 V HN 0.175 nan 8.190 nan 0.000 0.453 127 Q N 0.506 119.961 119.800 -0.575 0.000 2.084 127 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 127 Q C 2.251 178.242 176.000 -0.014 0.000 0.978 127 Q CA 2.138 57.703 55.803 -0.396 0.000 0.844 127 Q CB -0.332 28.228 28.738 -0.298 0.000 0.898 127 Q HN 0.583 nan 8.270 nan 0.000 0.426 128 A N 1.062 123.855 122.820 -0.044 0.000 1.892 128 A HA -0.207 4.114 4.320 0.002 0.000 0.218 128 A C 2.341 179.932 177.584 0.012 0.000 1.188 128 A CA 2.112 54.149 52.037 -0.000 0.000 0.631 128 A CB -1.191 17.797 19.000 -0.020 0.000 0.822 128 A HN 0.618 nan 8.150 nan 0.000 0.447 129 A N -2.069 120.744 122.820 -0.011 0.000 1.930 129 A HA -0.044 4.277 4.320 0.002 0.000 0.217 129 A C 2.085 179.629 177.584 -0.068 0.000 1.175 129 A CA 1.494 53.495 52.037 -0.059 0.000 0.627 129 A CB -0.711 18.226 19.000 -0.104 0.000 0.815 129 A HN 0.596 nan 8.150 nan 0.000 0.443 130 Y N 0.122 120.445 120.300 0.037 0.000 2.314 130 Y HA -0.159 4.392 4.550 0.002 0.000 0.293 130 Y C 2.780 178.751 175.900 0.119 0.000 1.129 130 Y CA 1.594 59.769 58.100 0.125 0.000 1.201 130 Y CB 0.039 38.666 38.460 0.279 0.000 0.999 130 Y HN 0.318 nan 8.280 nan 0.000 0.541 131 Q N 0.408 120.339 119.800 0.218 0.000 2.124 131 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 131 Q C 1.937 177.991 176.000 0.091 0.000 0.977 131 Q CA 1.276 57.169 55.803 0.151 0.000 0.850 131 Q CB -0.225 28.581 28.738 0.113 0.000 0.901 131 Q HN 0.513 nan 8.270 nan 0.000 0.429 132 K N 0.030 120.459 120.400 0.049 0.000 2.097 132 K HA -0.050 4.271 4.320 0.002 0.000 0.205 132 K C 2.176 178.773 176.600 -0.006 0.000 1.050 132 K CA 0.944 57.238 56.287 0.013 0.000 0.938 132 K CB 0.111 32.602 32.500 -0.016 0.000 0.718 132 K HN -0.002 nan 8.250 nan 0.000 0.442 133 V N 1.388 121.288 119.914 -0.025 0.000 2.323 133 V HA -0.200 3.921 4.120 0.002 0.000 0.244 133 V C 2.408 178.525 176.094 0.038 0.000 1.041 133 V CA 1.660 63.927 62.300 -0.055 0.000 1.025 133 V CB -0.425 31.294 31.823 -0.174 0.000 0.656 133 V HN 0.193 nan 8.190 nan 0.000 0.451 134 V N -0.258 119.741 119.914 0.142 0.000 2.343 134 V HA -0.181 3.940 4.120 0.002 0.000 0.247 134 V C 2.511 178.654 176.094 0.082 0.000 1.051 134 V CA 2.016 64.421 62.300 0.175 0.000 1.036 134 V CB -1.520 30.414 31.823 0.185 0.000 0.654 134 V HN 0.379 nan 8.190 nan 0.000 0.451 135 A N 1.473 124.329 122.820 0.060 0.000 1.877 135 A HA 0.036 4.357 4.320 0.002 0.000 0.216 135 A C 2.457 180.045 177.584 0.007 0.000 1.186 135 A CA 2.179 54.236 52.037 0.034 0.000 0.620 135 A CB -1.639 17.381 19.000 0.034 0.000 0.822 135 A HN 0.737 nan 8.150 nan 0.000 0.443 136 G N -0.450 108.347 108.800 -0.005 0.000 2.476 136 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 136 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 136 G C 1.544 176.409 174.900 -0.058 0.000 1.164 136 G CA 1.401 46.485 45.100 -0.027 0.000 0.768 136 G HN 0.332 nan 8.290 nan 0.000 0.560 137 V N 1.624 121.486 119.914 -0.087 0.000 2.287 137 V HA -0.173 3.948 4.120 0.002 0.000 0.248 137 V C 3.362 179.291 176.094 -0.276 0.000 1.053 137 V CA 2.178 64.344 62.300 -0.225 0.000 1.027 137 V CB -0.975 30.715 31.823 -0.222 0.000 0.646 137 V HN 0.501 nan 8.190 nan 0.000 0.447 138 A N -0.140 122.601 122.820 -0.132 0.000 1.940 138 A HA -0.255 4.066 4.320 0.002 0.000 0.219 138 A C 2.138 179.696 177.584 -0.043 0.000 1.176 138 A CA 2.061 54.056 52.037 -0.069 0.000 0.631 138 A CB -0.688 18.345 19.000 0.054 0.000 0.814 138 A HN 0.611 nan 8.150 nan 0.000 0.446 139 N N 0.075 118.757 118.700 -0.029 0.000 2.142 139 N HA -0.114 4.627 4.740 0.002 0.000 0.186 139 N C 2.014 177.539 175.510 0.026 0.000 1.023 139 N CA 1.383 54.439 53.050 0.010 0.000 0.852 139 N CB -0.303 38.190 38.487 0.010 0.000 0.998 139 N HN 0.462 nan 8.380 nan 0.000 0.424 140 A N 1.483 124.288 122.820 -0.025 0.000 1.877 140 A HA -0.065 4.256 4.320 0.002 0.000 0.216 140 A C 2.347 179.956 177.584 0.042 0.000 1.186 140 A CA 0.869 52.926 52.037 0.033 0.000 0.620 140 A CB -0.782 18.274 19.000 0.093 0.000 0.822 140 A HN 0.226 nan 8.150 nan 0.000 0.443 141 L N -1.044 120.058 121.223 -0.201 0.000 2.191 141 L HA -0.157 4.184 4.340 0.002 0.000 0.212 141 L C 2.770 179.673 176.870 0.055 0.000 1.103 141 L CA 0.928 55.577 54.840 -0.318 0.000 0.769 141 L CB -0.213 41.207 42.059 -1.065 0.000 0.908 141 L HN 0.466 nan 8.230 nan 0.000 0.438 142 A N -2.030 120.861 122.820 0.118 0.000 2.132 142 A HA -0.154 4.167 4.320 0.002 0.000 0.213 142 A C 2.092 179.845 177.584 0.282 0.000 1.154 142 A CA 0.293 52.413 52.037 0.139 0.000 0.753 142 A CB -0.688 18.317 19.000 0.008 0.000 0.826 142 A HN 0.493 nan 8.150 nan 0.000 0.469 143 H N 0.835 120.009 119.070 0.174 0.000 2.357 143 H HA -0.119 4.439 4.556 0.002 0.000 0.296 143 H C 0.627 176.079 175.328 0.206 0.000 1.108 143 H CA 1.762 57.902 56.048 0.154 0.000 1.273 143 H CB 0.143 29.966 29.762 0.102 0.000 1.367 143 H HN 0.246 nan 8.280 nan 0.000 0.498 144 K N 0.553 120.973 120.400 0.034 0.000 2.417 144 K HA 0.008 4.329 4.320 0.002 0.000 0.196 144 K C -0.293 176.402 176.600 0.159 0.000 1.023 144 K CA -0.170 56.098 56.287 -0.032 0.000 1.122 144 K CB -0.273 32.227 32.500 -0.000 0.000 0.850 144 K HN 0.340 nan 8.250 nan 0.000 0.521 145 Y N 1.667 122.016 120.300 0.082 0.000 2.497 145 Y HA -0.056 4.496 4.550 0.002 0.000 0.334 145 Y C 1.158 177.128 175.900 0.117 0.000 1.199 145 Y CA 0.207 58.361 58.100 0.089 0.000 1.425 145 Y CB 0.440 38.934 38.460 0.057 0.000 1.291 145 Y HN 0.293 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496