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 1u17_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKcTKNALAQ TGFNKDKYFN GDVWYVTDYL DLEPDDVPKR YcAALAAGTA DATA SEQUENCE SGKLKEALYC YDPKTQDTFY DVSELQEESP GKYTANFKKV EKNGNVKVDV DATA SEQUENCE TSGNYYTFTV MYADDSSALI HTcLHKGNKD LGDLYAVLNR NKDTNAGDKV DATA SEQUENCE KGAVTAASLK FSDFISTKDN KcEYDNVSLK SLLTK 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 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 K N 0.374 120.769 120.400 -0.008 0.000 2.426 2 K HA 0.698 5.018 4.320 0.000 0.000 0.254 2 K C -1.354 175.249 176.600 0.005 0.000 0.936 2 K CA -0.390 55.901 56.287 0.006 0.000 0.801 2 K CB 2.023 34.536 32.500 0.023 0.000 1.139 2 K HN 0.845 nan 8.250 nan 0.000 0.424 3 c N 1.891 120.494 118.600 0.004 0.000 2.605 3 c HA 0.173 4.743 4.570 0.000 0.000 0.404 3 c C 0.791 174.927 174.090 0.076 0.000 1.284 3 c CA -0.081 56.265 56.329 0.029 0.000 2.199 3 c CB -0.002 42.520 42.510 0.021 0.000 2.647 3 c HN 0.717 nan 8.230 nan 0.000 0.604 4 T N 4.224 118.840 114.554 0.104 0.000 2.866 4 T HA -0.011 4.339 4.350 0.000 0.000 0.293 4 T C 0.962 175.676 174.700 0.024 0.000 1.005 4 T CA 0.378 62.510 62.100 0.055 0.000 1.162 4 T CB 0.333 69.217 68.868 0.028 0.000 0.968 4 T HN 0.603 nan 8.240 nan 0.000 0.530 5 K N 1.782 122.186 120.400 0.006 0.000 2.367 5 K HA 0.171 4.492 4.320 0.000 0.000 0.195 5 K C 1.236 177.826 176.600 -0.016 0.000 1.060 5 K CA 0.089 56.389 56.287 0.023 0.000 1.022 5 K CB 0.347 32.873 32.500 0.043 0.000 0.894 5 K HN 0.362 nan 8.250 nan 0.000 0.540 6 N N 1.249 119.924 118.700 -0.042 0.000 2.322 6 N HA 0.077 4.817 4.740 0.000 0.000 0.194 6 N C -0.288 175.199 175.510 -0.038 0.000 1.126 6 N CA -0.004 53.029 53.050 -0.028 0.000 0.845 6 N CB 0.482 38.964 38.487 -0.009 0.000 0.976 6 N HN 0.019 nan 8.380 nan 0.000 0.475 7 A N 0.993 123.761 122.820 -0.087 0.000 2.546 7 A HA 0.198 4.518 4.320 0.000 0.000 0.243 7 A C 0.290 177.867 177.584 -0.012 0.000 1.063 7 A CA 0.109 52.113 52.037 -0.054 0.000 0.757 7 A CB 0.044 18.975 19.000 -0.114 0.000 0.991 7 A HN 0.272 nan 8.150 nan 0.000 0.503 8 L N 2.295 123.525 121.223 0.012 0.000 2.292 8 L HA 0.510 4.850 4.340 0.000 0.000 0.284 8 L C 0.887 177.757 176.870 -0.000 0.000 1.065 8 L CA -0.412 54.431 54.840 0.005 0.000 0.806 8 L CB 1.285 43.355 42.059 0.019 0.000 1.175 8 L HN 0.805 nan 8.230 nan 0.000 0.431 9 A N 3.154 125.952 122.820 -0.037 0.000 2.371 9 A HA 0.171 4.491 4.320 0.000 0.000 0.257 9 A C 0.080 177.646 177.584 -0.029 0.000 1.089 9 A CA -0.289 51.696 52.037 -0.087 0.000 0.794 9 A CB 0.400 19.313 19.000 -0.145 0.000 1.029 9 A HN 0.785 nan 8.150 nan 0.000 0.488 10 Q N 1.112 120.891 119.800 -0.034 0.000 2.269 10 Q HA 0.027 4.367 4.340 0.000 0.000 0.300 10 Q C -0.357 175.708 176.000 0.107 0.000 1.070 10 Q CA 0.514 56.358 55.803 0.070 0.000 0.957 10 Q CB 0.199 28.999 28.738 0.104 0.000 1.131 10 Q HN 0.718 nan 8.270 nan 0.000 0.377 11 T N 3.397 118.012 114.554 0.102 0.000 2.888 11 T HA 0.265 4.615 4.350 0.000 0.000 0.301 11 T C 0.847 175.615 174.700 0.114 0.000 1.001 11 T CA 0.656 62.813 62.100 0.094 0.000 1.147 11 T CB 0.537 69.450 68.868 0.075 0.000 0.931 11 T HN 0.928 nan 8.240 nan 0.000 0.541 12 G N 2.950 111.818 108.800 0.114 0.000 2.160 12 G HA2 -0.260 3.701 3.960 0.000 0.000 0.251 12 G HA3 -0.260 3.701 3.960 0.000 0.000 0.251 12 G C 0.076 175.053 174.900 0.129 0.000 1.008 12 G CA -0.246 44.915 45.100 0.102 0.000 0.724 12 G HN 0.784 nan 8.290 nan 0.000 0.514 13 F N 1.281 121.245 119.950 0.024 0.000 2.635 13 F HA 0.227 4.754 4.527 0.000 0.000 0.379 13 F C 0.600 176.437 175.800 0.062 0.000 1.094 13 F CA 0.059 58.074 58.000 0.024 0.000 1.300 13 F CB 0.328 39.344 39.000 0.028 0.000 1.035 13 F HN 0.234 nan 8.300 nan 0.000 0.581 14 N N 5.276 123.618 118.700 -0.598 0.000 2.546 14 N HA 0.154 4.894 4.740 0.000 0.000 0.238 14 N C 0.781 175.828 175.510 -0.772 0.000 0.984 14 N CA -0.487 52.276 53.050 -0.479 0.000 0.935 14 N CB 0.591 38.953 38.487 -0.208 0.000 1.122 14 N HN 0.750 nan 8.380 nan 0.000 0.510 15 K N 2.520 122.558 120.400 -0.603 0.000 2.155 15 K HA -0.090 4.231 4.320 0.000 0.000 0.203 15 K C 0.292 176.980 176.600 0.147 0.000 1.052 15 K CA 0.964 57.128 56.287 -0.205 0.000 0.948 15 K CB 0.195 32.843 32.500 0.247 0.000 0.728 15 K HN 0.427 nan 8.250 nan 0.000 0.448 16 D N 1.464 121.892 120.400 0.047 0.000 2.123 16 D HA -0.134 4.506 4.640 0.000 0.000 0.196 16 D C 1.765 178.108 176.300 0.071 0.000 0.992 16 D CA 1.097 55.144 54.000 0.078 0.000 0.833 16 D CB 0.069 40.887 40.800 0.030 0.000 0.954 16 D HN 0.208 nan 8.370 nan 0.000 0.455 17 K N 0.082 120.496 120.400 0.024 0.000 2.116 17 K HA -0.094 4.226 4.320 0.000 0.000 0.203 17 K C 2.108 178.766 176.600 0.097 0.000 1.052 17 K CA 0.312 56.620 56.287 0.035 0.000 0.952 17 K CB -0.493 32.021 32.500 0.024 0.000 0.729 17 K HN 0.281 nan 8.250 nan 0.000 0.446 18 Y N 0.333 120.641 120.300 0.013 0.000 2.153 18 Y HA -0.100 4.450 4.550 0.000 0.000 0.289 18 Y C 0.771 176.665 175.900 -0.010 0.000 1.127 18 Y CA 1.276 59.433 58.100 0.095 0.000 1.131 18 Y CB -0.038 38.439 38.460 0.029 0.000 0.995 18 Y HN -0.162 nan 8.280 nan 0.000 0.505 19 F N 2.053 122.183 119.950 0.300 0.000 2.733 19 F HA 0.143 4.670 4.527 0.000 0.000 0.344 19 F C 0.803 176.632 175.800 0.049 0.000 1.179 19 F CA -0.374 57.731 58.000 0.175 0.000 1.316 19 F CB -0.714 38.408 39.000 0.203 0.000 1.577 19 F HN 0.242 nan 8.300 nan 0.000 0.591 20 N N -0.268 118.466 118.700 0.057 0.000 2.270 20 N HA 0.164 4.904 4.740 0.000 0.000 0.198 20 N C 1.521 177.010 175.510 -0.036 0.000 1.117 20 N CA 0.582 53.633 53.050 0.001 0.000 0.845 20 N CB 0.348 38.794 38.487 -0.069 0.000 0.980 20 N HN 0.425 nan 8.380 nan 0.000 0.486 21 G N -0.604 108.180 108.800 -0.027 0.000 2.195 21 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 21 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 21 G C -0.436 174.390 174.900 -0.124 0.000 0.984 21 G CA 0.314 45.389 45.100 -0.041 0.000 0.633 21 G HN 0.464 nan 8.290 nan 0.000 0.525 22 D N -0.309 119.955 120.400 -0.227 0.000 2.423 22 D HA 0.565 5.205 4.640 0.000 0.000 0.255 22 D C 0.747 176.793 176.300 -0.423 0.000 1.174 22 D CA -0.324 53.487 54.000 -0.315 0.000 1.008 22 D CB 1.468 42.042 40.800 -0.376 0.000 1.101 22 D HN 0.129 nan 8.370 nan 0.000 0.516 23 V N 0.776 120.413 119.914 -0.463 0.000 2.607 23 V HA 0.207 4.327 4.120 0.000 0.000 0.289 23 V C -0.505 175.178 176.094 -0.684 0.000 1.053 23 V CA -0.383 61.597 62.300 -0.534 0.000 0.996 23 V CB 0.769 32.215 31.823 -0.628 0.000 0.995 23 V HN 0.400 nan 8.190 nan 0.000 0.476 24 W N 3.439 124.450 121.300 -0.482 0.000 2.475 24 W HA 0.597 5.258 4.660 0.000 0.000 0.317 24 W C -0.752 175.501 176.519 -0.442 0.000 1.046 24 W CA -0.539 56.580 57.345 -0.376 0.000 1.215 24 W CB 1.243 30.546 29.460 -0.262 0.000 1.335 24 W HN 0.463 nan 8.180 nan 0.000 0.471 25 Y N 1.802 122.171 120.300 0.115 0.000 2.361 25 Y HA 0.424 4.975 4.550 0.000 0.000 0.332 25 Y C 0.360 176.329 175.900 0.115 0.000 1.101 25 Y CA -1.150 56.940 58.100 -0.016 0.000 1.137 25 Y CB 0.859 39.207 38.460 -0.185 0.000 1.207 25 Y HN -0.036 nan 8.280 nan 0.000 0.463 26 V N 3.038 123.126 119.914 0.290 0.000 2.405 26 V HA 0.023 4.144 4.120 0.000 0.000 0.264 26 V C 0.865 177.146 176.094 0.312 0.000 1.048 26 V CA 0.429 62.889 62.300 0.267 0.000 0.966 26 V CB 0.359 32.300 31.823 0.197 0.000 1.015 26 V HN 1.090 nan 8.190 nan 0.000 0.477 27 T N 0.596 115.326 114.554 0.294 0.000 3.044 27 T HA 0.152 4.502 4.350 0.000 0.000 0.255 27 T C 0.207 175.079 174.700 0.287 0.000 1.073 27 T CA 0.239 62.499 62.100 0.266 0.000 1.125 27 T CB 0.123 69.122 68.868 0.219 0.000 0.908 27 T HN 0.626 nan 8.240 nan 0.000 0.480 28 D N 0.028 120.636 120.400 0.347 0.000 2.837 28 D HA 0.554 5.194 4.640 0.000 0.000 0.220 28 D C -1.572 175.063 176.300 0.558 0.000 1.236 28 D CA -0.817 53.396 54.000 0.354 0.000 0.838 28 D CB 1.625 42.597 40.800 0.286 0.000 1.647 28 D HN 0.488 nan 8.370 nan 0.000 0.486 29 Y N -0.190 120.302 120.300 0.321 0.000 2.597 29 Y HA 0.766 5.317 4.550 0.000 0.000 0.340 29 Y C -2.074 173.646 175.900 -0.300 0.000 1.097 29 Y CA -1.558 56.621 58.100 0.132 0.000 1.037 29 Y CB 1.072 39.558 38.460 0.043 0.000 1.305 29 Y HN 0.338 nan 8.280 nan 0.000 0.463 30 L N 3.375 124.311 121.223 -0.478 0.000 2.388 30 L HA 0.498 4.838 4.340 0.000 0.000 0.267 30 L C -1.455 175.334 176.870 -0.136 0.000 0.995 30 L CA -0.370 54.091 54.840 -0.632 0.000 0.864 30 L CB 0.943 42.243 42.059 -1.265 0.000 1.216 30 L HN 0.806 nan 8.230 nan 0.000 0.430 31 D N 3.881 124.266 120.400 -0.024 0.000 2.317 31 D HA 0.215 4.855 4.640 0.000 0.000 0.234 31 D C 0.582 176.866 176.300 -0.027 0.000 1.112 31 D CA -0.245 53.763 54.000 0.012 0.000 0.840 31 D CB 1.441 42.286 40.800 0.075 0.000 1.078 31 D HN 0.463 nan 8.370 nan 0.000 0.486 32 L N 3.060 124.272 121.223 -0.017 0.000 2.558 32 L HA 0.187 4.528 4.340 0.000 0.000 0.225 32 L C 1.162 178.019 176.870 -0.022 0.000 1.128 32 L CA 0.671 55.508 54.840 -0.004 0.000 0.868 32 L CB -0.186 41.896 42.059 0.038 0.000 1.006 32 L HN 0.531 nan 8.230 nan 0.000 0.454 33 E N 1.204 121.380 120.200 -0.040 0.000 3.568 33 E HA 0.217 4.567 4.350 0.000 0.000 0.213 33 E C -2.390 174.177 176.600 -0.054 0.000 1.197 33 E CA -1.674 54.698 56.400 -0.047 0.000 1.126 33 E CB 0.976 30.642 29.700 -0.058 0.000 1.285 33 E HN 0.059 nan 8.360 nan 0.000 0.418 34 P HA 0.119 nan 4.420 nan 0.000 0.271 34 P C -0.244 177.021 177.300 -0.060 0.000 1.218 34 P CA -0.111 62.957 63.100 -0.053 0.000 0.780 34 P CB 0.968 32.642 31.700 -0.044 0.000 0.901 35 D N 0.755 121.110 120.400 -0.075 0.000 2.364 35 D HA -0.041 4.599 4.640 0.000 0.000 0.236 35 D C 1.157 177.423 176.300 -0.058 0.000 1.221 35 D CA 0.537 54.495 54.000 -0.071 0.000 0.891 35 D CB 0.289 41.036 40.800 -0.088 0.000 1.190 35 D HN 0.313 nan 8.370 nan 0.000 0.449 36 D N -0.480 119.891 120.400 -0.049 0.000 2.234 36 D HA -0.033 4.607 4.640 0.000 0.000 0.205 36 D C 0.020 176.295 176.300 -0.042 0.000 0.962 36 D CA 0.502 54.478 54.000 -0.040 0.000 0.855 36 D CB 0.118 40.899 40.800 -0.032 0.000 0.951 36 D HN 0.036 nan 8.370 nan 0.000 0.500 37 V N 3.088 122.973 119.914 -0.049 0.000 2.432 37 V HA 0.159 4.279 4.120 0.000 0.000 0.271 37 V C -2.114 173.943 176.094 -0.063 0.000 1.046 37 V CA -1.520 60.751 62.300 -0.048 0.000 0.945 37 V CB 0.961 32.758 31.823 -0.043 0.000 0.992 37 V HN -0.072 nan 8.190 nan 0.000 0.471 38 P HA 0.211 nan 4.420 nan 0.000 0.262 38 P C -0.561 176.697 177.300 -0.071 0.000 1.199 38 P CA 0.184 63.254 63.100 -0.052 0.000 0.763 38 P CB 0.280 31.962 31.700 -0.029 0.000 0.790 39 K N 3.367 123.694 120.400 -0.122 0.000 2.507 39 K HA 0.430 4.751 4.320 0.000 0.000 0.251 39 K C -0.492 175.996 176.600 -0.187 0.000 0.943 39 K CA -0.738 55.396 56.287 -0.256 0.000 0.794 39 K CB 1.829 34.034 32.500 -0.492 0.000 1.188 39 K HN 0.243 nan 8.250 nan 0.000 0.428 40 R N 3.739 124.211 120.500 -0.046 0.000 2.487 40 R HA 0.264 4.604 4.340 0.000 0.000 0.288 40 R C -0.969 175.501 176.300 0.284 0.000 1.394 40 R CA -0.640 55.514 56.100 0.091 0.000 1.155 40 R CB 0.478 30.835 30.300 0.096 0.000 1.156 40 R HN 0.463 nan 8.270 nan 0.000 0.553 41 Y N -0.039 120.254 120.300 -0.012 0.000 2.654 41 Y HA 0.507 5.057 4.550 0.000 0.000 0.328 41 Y C 0.876 176.757 175.900 -0.033 0.000 1.174 41 Y CA -1.788 56.263 58.100 -0.083 0.000 1.293 41 Y CB 1.093 39.461 38.460 -0.153 0.000 1.464 41 Y HN 0.306 nan 8.280 nan 0.000 0.559 42 c N 0.622 119.298 118.600 0.126 0.000 2.707 42 c HA 0.965 5.535 4.570 0.000 0.000 0.313 42 c C -0.194 173.944 174.090 0.080 0.000 1.209 42 c CA -0.773 55.643 56.329 0.145 0.000 1.635 42 c CB 0.956 43.539 42.510 0.121 0.000 2.206 42 c HN 0.823 nan 8.230 nan 0.000 0.485 43 A N 1.147 124.093 122.820 0.210 0.000 2.572 43 A HA 1.017 5.337 4.320 0.000 0.000 0.295 43 A C -1.053 176.721 177.584 0.316 0.000 1.072 43 A CA 0.006 52.121 52.037 0.131 0.000 0.691 43 A CB 1.384 20.351 19.000 -0.056 0.000 1.291 43 A HN 1.873 nan 8.150 nan 0.000 0.404 44 A N 0.115 123.094 122.820 0.265 0.000 2.609 44 A HA 0.917 5.237 4.320 0.000 0.000 0.291 44 A C -1.323 176.288 177.584 0.045 0.000 1.096 44 A CA -0.133 51.982 52.037 0.130 0.000 0.684 44 A CB 1.100 20.132 19.000 0.052 0.000 1.282 44 A HN 2.341 nan 8.150 nan 0.000 0.412 45 L N -2.964 118.243 121.223 -0.026 0.000 2.491 45 L HA 1.069 5.410 4.340 0.000 0.000 0.254 45 L C -0.445 176.410 176.870 -0.024 0.000 1.048 45 L CA -0.629 54.209 54.840 -0.002 0.000 0.855 45 L CB 1.659 43.712 42.059 -0.010 0.000 1.466 45 L HN 1.689 nan 8.230 nan 0.000 0.409 46 A N 0.373 123.200 122.820 0.012 0.000 2.455 46 A HA 1.006 5.326 4.320 0.000 0.000 0.300 46 A C -0.991 176.638 177.584 0.075 0.000 1.040 46 A CA -0.002 52.027 52.037 -0.014 0.000 0.697 46 A CB 1.640 20.607 19.000 -0.056 0.000 1.265 46 A HN 1.642 nan 8.150 nan 0.000 0.407 47 A N 1.162 124.034 122.820 0.086 0.000 2.374 47 A HA 0.960 5.280 4.320 0.000 0.000 0.305 47 A C 0.169 177.925 177.584 0.287 0.000 1.053 47 A CA 0.132 52.330 52.037 0.268 0.000 0.726 47 A CB 1.353 20.533 19.000 0.300 0.000 1.229 47 A HN 2.379 nan 8.150 nan 0.000 0.431 48 G N 0.007 108.997 108.800 0.316 0.000 2.677 48 G HA2 0.731 4.691 3.960 0.000 0.000 0.283 48 G HA3 0.731 4.691 3.960 0.000 0.000 0.283 48 G C -0.568 174.426 174.900 0.156 0.000 1.221 48 G CA 0.347 45.587 45.100 0.233 0.000 0.851 48 G HN 1.515 nan 8.290 nan 0.000 0.504 49 T N -2.475 112.133 114.554 0.090 0.000 2.876 49 T HA 0.837 5.187 4.350 0.000 0.000 0.289 49 T C -0.565 174.159 174.700 0.039 0.000 1.014 49 T CA -0.024 62.104 62.100 0.047 0.000 0.986 49 T CB 1.897 70.784 68.868 0.031 0.000 1.021 49 T HN 1.987 nan 8.240 nan 0.000 0.458 50 A N 1.273 124.112 122.820 0.031 0.000 2.427 50 A HA 0.710 5.030 4.320 0.000 0.000 0.298 50 A C 0.452 178.047 177.584 0.020 0.000 1.036 50 A CA -0.768 51.285 52.037 0.026 0.000 0.701 50 A CB 0.991 20.010 19.000 0.031 0.000 1.250 50 A HN 1.668 nan 8.150 nan 0.000 0.412 51 S N 0.888 116.597 115.700 0.015 0.000 3.427 51 S HA -0.103 4.367 4.470 0.000 0.000 0.373 51 S C 1.466 176.071 174.600 0.009 0.000 0.973 51 S CA 1.962 60.168 58.200 0.011 0.000 1.218 51 S CB -1.518 61.689 63.200 0.012 0.000 0.912 51 S HN 2.801 nan 8.310 nan 0.000 0.483 52 G N -0.533 108.272 108.800 0.009 0.000 2.159 52 G HA2 -0.308 3.653 3.960 0.000 0.000 0.256 52 G HA3 -0.308 3.653 3.960 0.000 0.000 0.256 52 G C -0.192 174.709 174.900 0.002 0.000 0.977 52 G CA 0.714 45.817 45.100 0.005 0.000 0.652 52 G HN 0.707 nan 8.290 nan 0.000 0.531 53 K N -0.390 120.013 120.400 0.005 0.000 2.267 53 K HA 0.723 5.044 4.320 0.000 0.000 0.246 53 K C 0.072 176.668 176.600 -0.008 0.000 0.954 53 K CA -1.000 55.288 56.287 0.001 0.000 0.824 53 K CB 2.137 34.644 32.500 0.012 0.000 1.167 53 K HN 0.060 nan 8.250 nan 0.000 0.431 54 L N 2.970 124.171 121.223 -0.035 0.000 2.319 54 L HA 0.235 4.576 4.340 0.000 0.000 0.280 54 L C -0.416 176.453 176.870 -0.001 0.000 1.099 54 L CA -0.013 54.775 54.840 -0.086 0.000 0.828 54 L CB 0.447 42.374 42.059 -0.219 0.000 1.150 54 L HN 0.457 nan 8.230 nan 0.000 0.442 55 K N 4.022 124.459 120.400 0.062 0.000 2.426 55 K HA 0.493 4.813 4.320 0.000 0.000 0.251 55 K C -1.239 175.483 176.600 0.203 0.000 0.941 55 K CA -0.660 55.700 56.287 0.122 0.000 0.808 55 K CB 2.705 35.266 32.500 0.102 0.000 1.265 55 K HN 0.493 nan 8.250 nan 0.000 0.432 56 E N 0.706 121.042 120.200 0.227 0.000 2.275 56 E HA 0.618 4.968 4.350 0.000 0.000 0.270 56 E C -1.705 175.032 176.600 0.229 0.000 0.882 56 E CA -0.673 55.887 56.400 0.267 0.000 0.758 56 E CB 1.795 31.712 29.700 0.361 0.000 1.195 56 E HN 0.652 nan 8.360 nan 0.000 0.419 57 A N 4.631 127.559 122.820 0.180 0.000 2.355 57 A HA 0.783 5.103 4.320 0.000 0.000 0.324 57 A C -1.258 176.413 177.584 0.145 0.000 1.117 57 A CA -0.657 51.485 52.037 0.176 0.000 0.785 57 A CB 0.787 19.879 19.000 0.153 0.000 1.254 57 A HN 0.599 nan 8.150 nan 0.000 0.453 58 L N 0.965 122.278 121.223 0.151 0.000 2.354 58 L HA 0.639 4.979 4.340 0.000 0.000 0.264 58 L C -1.070 175.840 176.870 0.067 0.000 1.008 58 L CA -0.786 54.091 54.840 0.061 0.000 0.819 58 L CB 2.112 44.147 42.059 -0.041 0.000 1.339 58 L HN 0.810 nan 8.230 nan 0.000 0.420 59 Y N 1.746 121.923 120.300 -0.204 0.000 2.396 59 Y HA 0.580 5.130 4.550 0.000 0.000 0.332 59 Y C -1.283 174.344 175.900 -0.455 0.000 1.034 59 Y CA -0.934 56.931 58.100 -0.392 0.000 1.057 59 Y CB 1.823 40.148 38.460 -0.224 0.000 1.220 59 Y HN 0.700 nan 8.280 nan 0.000 0.440 60 C N 7.451 125.963 119.300 -1.313 0.000 2.482 60 C HA 0.706 5.166 4.460 0.000 0.000 0.317 60 C C -2.000 172.269 174.990 -1.201 0.000 1.197 60 C CA -0.582 57.748 59.018 -1.147 0.000 1.432 60 C CB 0.047 26.942 27.740 -1.407 0.000 2.062 60 C HN 0.855 nan 8.230 nan 0.000 0.471 61 Y N 4.329 124.062 120.300 -0.945 0.000 2.391 61 Y HA 0.551 5.102 4.550 0.000 0.000 0.341 61 Y C -0.735 174.815 175.900 -0.583 0.000 0.965 61 Y CA -0.324 57.332 58.100 -0.739 0.000 1.067 61 Y CB 1.163 39.289 38.460 -0.557 0.000 1.199 61 Y HN 0.747 nan 8.280 nan 0.000 0.450 62 D N 8.414 128.047 120.400 -1.278 0.000 2.427 62 D HA 0.354 4.994 4.640 0.000 0.000 0.226 62 D C -2.088 173.556 176.300 -1.092 0.000 1.076 62 D CA -2.749 50.552 54.000 -1.165 0.000 0.849 62 D CB 1.972 42.088 40.800 -1.141 0.000 1.052 62 D HN 0.330 nan 8.370 nan 0.000 0.515 63 P HA -0.109 nan 4.420 nan 0.000 0.223 63 P C 0.918 178.076 177.300 -0.237 0.000 1.151 63 P CA 0.631 63.476 63.100 -0.424 0.000 0.787 63 P CB 0.446 32.116 31.700 -0.050 0.000 0.788 64 K N -0.341 119.939 120.400 -0.199 0.000 2.228 64 K HA 0.010 4.331 4.320 0.000 0.000 0.202 64 K C 1.826 178.355 176.600 -0.119 0.000 1.051 64 K CA 1.699 57.924 56.287 -0.103 0.000 0.960 64 K CB -1.227 31.247 32.500 -0.044 0.000 0.743 64 K HN 0.333 nan 8.250 nan 0.000 0.458 65 T N -3.729 110.707 114.554 -0.197 0.000 2.975 65 T HA 0.128 4.478 4.350 0.000 0.000 0.261 65 T C 0.301 174.902 174.700 -0.165 0.000 0.984 65 T CA -0.108 61.901 62.100 -0.151 0.000 0.911 65 T CB 0.449 69.231 68.868 -0.144 0.000 1.127 65 T HN 0.020 nan 8.240 nan 0.000 0.514 66 Q N 0.702 120.327 119.800 -0.291 0.000 2.374 66 Q HA -0.120 4.221 4.340 0.000 0.000 0.218 66 Q C -0.896 175.005 176.000 -0.165 0.000 0.691 66 Q CA 1.133 56.814 55.803 -0.203 0.000 1.340 66 Q CB -2.137 26.618 28.738 0.029 0.000 1.498 66 Q HN 0.569 nan 8.270 nan 0.000 0.739 67 D N 0.998 121.237 120.400 -0.268 0.000 2.443 67 D HA 0.268 4.908 4.640 0.000 0.000 0.239 67 D C 0.603 176.770 176.300 -0.222 0.000 1.136 67 D CA 1.067 54.959 54.000 -0.181 0.000 0.879 67 D CB 0.712 41.397 40.800 -0.192 0.000 1.195 67 D HN 0.268 nan 8.370 nan 0.000 0.443 68 T N -1.227 113.277 114.554 -0.084 0.000 2.900 68 T HA 0.748 5.098 4.350 0.000 0.000 0.295 68 T C -0.527 174.125 174.700 -0.079 0.000 1.044 68 T CA -1.042 60.924 62.100 -0.223 0.000 0.995 68 T CB 1.069 69.863 68.868 -0.123 0.000 1.072 68 T HN 0.308 nan 8.240 nan 0.000 0.473 69 F N -0.460 119.238 119.950 -0.421 0.000 2.599 69 F HA 0.865 5.392 4.527 0.000 0.000 0.311 69 F C -2.141 173.463 175.800 -0.328 0.000 1.076 69 F CA -1.780 56.098 58.000 -0.204 0.000 0.937 69 F CB 1.249 40.197 39.000 -0.086 0.000 1.282 69 F HN 0.609 nan 8.300 nan 0.000 0.460 70 Y N 0.136 120.564 120.300 0.214 0.000 2.512 70 Y HA 0.627 5.177 4.550 0.000 0.000 0.348 70 Y C -1.110 174.918 175.900 0.212 0.000 0.990 70 Y CA -0.878 57.308 58.100 0.143 0.000 1.033 70 Y CB 2.302 40.855 38.460 0.155 0.000 1.259 70 Y HN 0.656 nan 8.280 nan 0.000 0.461 71 D N 0.258 120.859 120.400 0.334 0.000 2.581 71 D HA 0.659 5.300 4.640 0.000 0.000 0.232 71 D C -1.641 174.830 176.300 0.284 0.000 1.143 71 D CA -0.582 53.606 54.000 0.313 0.000 0.881 71 D CB 2.936 43.898 40.800 0.272 0.000 1.500 71 D HN 0.301 nan 8.370 nan 0.000 0.458 72 V N 0.539 120.625 119.914 0.287 0.000 2.841 72 V HA 0.789 4.909 4.120 0.000 0.000 0.310 72 V C -1.429 174.827 176.094 0.270 0.000 1.090 72 V CA -0.150 62.298 62.300 0.247 0.000 0.930 72 V CB 1.975 33.907 31.823 0.181 0.000 1.014 72 V HN 0.688 nan 8.190 nan 0.000 0.425 73 S N 3.952 119.805 115.700 0.254 0.000 2.564 73 S HA 0.508 4.978 4.470 0.000 0.000 0.274 73 S C -1.011 173.683 174.600 0.157 0.000 1.124 73 S CA -0.660 57.674 58.200 0.223 0.000 0.869 73 S CB 1.953 65.305 63.200 0.252 0.000 1.105 73 S HN 0.885 nan 8.310 nan 0.000 0.472 74 E N 1.673 121.939 120.200 0.109 0.000 2.301 74 E HA 0.422 4.772 4.350 0.000 0.000 0.275 74 E C -1.179 175.464 176.600 0.072 0.000 1.030 74 E CA -0.378 56.068 56.400 0.077 0.000 0.852 74 E CB 0.550 30.279 29.700 0.047 0.000 1.060 74 E HN 0.465 nan 8.360 nan 0.000 0.401 75 L N 3.554 124.817 121.223 0.067 0.000 2.331 75 L HA 0.368 4.709 4.340 0.000 0.000 0.275 75 L C -0.136 176.778 176.870 0.073 0.000 1.022 75 L CA -0.687 54.205 54.840 0.087 0.000 0.812 75 L CB 1.724 43.835 42.059 0.087 0.000 1.257 75 L HN 0.582 nan 8.230 nan 0.000 0.435 76 Q N 2.883 122.737 119.800 0.091 0.000 2.321 76 Q HA 0.268 4.608 4.340 0.000 0.000 0.270 76 Q C -0.990 175.042 176.000 0.052 0.000 1.032 76 Q CA -0.659 55.173 55.803 0.049 0.000 0.784 76 Q CB 2.299 31.029 28.738 -0.013 0.000 1.264 76 Q HN 0.633 nan 8.270 nan 0.000 0.448 77 E N 3.101 123.310 120.200 0.016 0.000 2.299 77 E HA -0.021 4.329 4.350 0.000 0.000 0.272 77 E C 0.014 176.469 176.600 -0.241 0.000 1.043 77 E CA -0.075 56.187 56.400 -0.229 0.000 0.895 77 E CB 0.809 30.432 29.700 -0.129 0.000 1.011 77 E HN 0.615 nan 8.360 nan 0.000 0.432 78 E N 2.206 122.204 120.200 -0.336 0.000 2.102 78 E HA 0.018 4.368 4.350 0.000 0.000 0.190 78 E C 0.284 176.764 176.600 -0.201 0.000 0.971 78 E CA 0.706 56.973 56.400 -0.222 0.000 0.821 78 E CB 0.306 29.886 29.700 -0.201 0.000 0.777 78 E HN 0.559 nan 8.360 nan 0.000 0.460 79 S N -0.894 114.645 115.700 -0.268 0.000 2.636 79 S HA 0.461 4.931 4.470 0.000 0.000 0.268 79 S C -3.032 171.426 174.600 -0.236 0.000 1.159 79 S CA -1.619 56.466 58.200 -0.191 0.000 0.815 79 S CB 1.417 64.537 63.200 -0.134 0.000 1.130 79 S HN -0.275 nan 8.310 nan 0.000 0.471 80 P HA 0.266 nan 4.420 nan 0.000 0.256 80 P C 1.032 178.268 177.300 -0.106 0.000 1.173 80 P CA 2.028 65.118 63.100 -0.016 0.000 0.768 80 P CB -0.261 31.468 31.700 0.049 0.000 0.758 81 G N 2.443 111.159 108.800 -0.140 0.000 2.184 81 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 81 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 81 G C -0.051 174.536 174.900 -0.522 0.000 0.975 81 G CA -0.039 44.751 45.100 -0.516 0.000 0.642 81 G HN 0.543 nan 8.290 nan 0.000 0.536 82 K N -0.504 119.466 120.400 -0.716 0.000 2.397 82 K HA 0.671 4.991 4.320 0.000 0.000 0.253 82 K C -1.281 174.726 176.600 -0.989 0.000 0.932 82 K CA -0.718 55.187 56.287 -0.637 0.000 0.795 82 K CB 1.780 34.078 32.500 -0.338 0.000 1.159 82 K HN 0.181 nan 8.250 nan 0.000 0.424 83 Y N -0.201 119.804 120.300 -0.491 0.000 2.524 83 Y HA 0.346 4.896 4.550 0.000 0.000 0.347 83 Y C 0.009 175.756 175.900 -0.255 0.000 1.005 83 Y CA -0.841 56.999 58.100 -0.432 0.000 1.025 83 Y CB 2.703 40.762 38.460 -0.668 0.000 1.275 83 Y HN 0.389 nan 8.280 nan 0.000 0.460 84 T N 2.046 116.601 114.554 0.001 0.000 2.856 84 T HA 0.832 5.182 4.350 0.000 0.000 0.283 84 T C -1.051 173.640 174.700 -0.014 0.000 1.008 84 T CA -0.723 61.382 62.100 0.007 0.000 0.997 84 T CB 1.281 70.114 68.868 -0.058 0.000 0.992 84 T HN 0.706 nan 8.240 nan 0.000 0.454 85 A N 3.213 125.969 122.820 -0.106 0.000 2.402 85 A HA 0.615 4.935 4.320 0.000 0.000 0.291 85 A C -0.642 176.945 177.584 0.006 0.000 1.051 85 A CA -0.906 51.032 52.037 -0.166 0.000 0.716 85 A CB 0.818 19.426 19.000 -0.653 0.000 1.223 85 A HN 0.722 nan 8.150 nan 0.000 0.425 86 N N 2.921 121.659 118.700 0.064 0.000 2.462 86 N HA 0.435 5.175 4.740 0.000 0.000 0.242 86 N C -0.779 174.791 175.510 0.101 0.000 1.010 86 N CA 0.161 53.248 53.050 0.062 0.000 0.939 86 N CB 0.725 39.208 38.487 -0.007 0.000 1.127 86 N HN 0.619 nan 8.380 nan 0.000 0.509 87 F N 0.643 120.697 119.950 0.173 0.000 2.377 87 F HA 0.584 5.111 4.527 0.000 0.000 0.328 87 F C 0.449 176.349 175.800 0.166 0.000 1.094 87 F CA -1.157 56.971 58.000 0.212 0.000 1.093 87 F CB 0.856 40.056 39.000 0.333 0.000 1.214 87 F HN 0.176 nan 8.300 nan 0.000 0.518 88 K N 1.431 122.054 120.400 0.371 0.000 2.422 88 K HA 0.459 4.779 4.320 0.000 0.000 0.251 88 K C -1.531 175.266 176.600 0.329 0.000 0.933 88 K CA -1.101 55.345 56.287 0.266 0.000 0.798 88 K CB 2.443 35.030 32.500 0.146 0.000 1.238 88 K HN 0.780 nan 8.250 nan 0.000 0.428 89 K N 2.449 123.027 120.400 0.297 0.000 2.234 89 K HA 0.277 4.597 4.320 0.000 0.000 0.282 89 K C -0.541 176.188 176.600 0.215 0.000 1.039 89 K CA -0.658 55.798 56.287 0.282 0.000 0.928 89 K CB 1.071 33.712 32.500 0.235 0.000 1.039 89 K HN 0.620 nan 8.250 nan 0.000 0.470 90 V N 0.077 120.134 119.914 0.237 0.000 3.130 90 V HA 0.492 4.612 4.120 0.000 0.000 0.310 90 V C -0.480 175.711 176.094 0.161 0.000 1.158 90 V CA -1.121 61.278 62.300 0.164 0.000 1.029 90 V CB 1.731 33.628 31.823 0.123 0.000 1.057 90 V HN 0.724 nan 8.190 nan 0.000 0.436 91 E N 1.432 121.673 120.200 0.068 0.000 2.376 91 E HA 0.165 4.515 4.350 0.000 0.000 0.254 91 E C 0.889 177.344 176.600 -0.241 0.000 1.213 91 E CA -0.083 56.317 56.400 0.000 0.000 0.945 91 E CB 0.924 30.626 29.700 0.002 0.000 1.057 91 E HN 0.866 nan 8.360 nan 0.000 0.479 92 K N 0.571 120.699 120.400 -0.452 0.000 2.362 92 K HA -0.136 4.184 4.320 0.000 0.000 0.200 92 K C 0.795 177.179 176.600 -0.360 0.000 1.046 92 K CA 1.489 57.287 56.287 -0.815 0.000 0.952 92 K CB -0.168 31.919 32.500 -0.689 0.000 0.753 92 K HN 0.253 nan 8.250 nan 0.000 0.466 93 N N 0.261 118.848 118.700 -0.189 0.000 2.398 93 N HA 0.061 4.801 4.740 0.000 0.000 0.188 93 N C 1.067 176.538 175.510 -0.065 0.000 1.122 93 N CA 0.680 53.669 53.050 -0.102 0.000 0.866 93 N CB 0.634 39.086 38.487 -0.059 0.000 0.970 93 N HN 0.446 nan 8.380 nan 0.000 0.462 94 G N -0.564 108.195 108.800 -0.068 0.000 2.194 94 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 94 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 94 G C -0.386 174.519 174.900 0.009 0.000 0.987 94 G CA -0.209 44.882 45.100 -0.015 0.000 0.635 94 G HN 0.440 nan 8.290 nan 0.000 0.520 95 N N 0.634 119.334 118.700 0.001 0.000 2.454 95 N HA 0.362 5.102 4.740 0.000 0.000 0.260 95 N C 0.458 175.992 175.510 0.039 0.000 1.218 95 N CA 0.207 53.268 53.050 0.018 0.000 0.904 95 N CB 1.398 39.893 38.487 0.014 0.000 1.065 95 N HN 0.219 nan 8.380 nan 0.000 0.462 96 V N 3.493 123.433 119.914 0.043 0.000 2.461 96 V HA 0.103 4.224 4.120 0.000 0.000 0.275 96 V C 1.368 177.498 176.094 0.060 0.000 1.047 96 V CA -0.080 62.255 62.300 0.059 0.000 0.955 96 V CB 1.042 32.896 31.823 0.053 0.000 0.988 96 V HN 0.636 nan 8.190 nan 0.000 0.471 97 K N 3.263 123.710 120.400 0.079 0.000 2.190 97 K HA 0.258 4.578 4.320 0.000 0.000 0.202 97 K C -0.163 176.476 176.600 0.065 0.000 1.045 97 K CA 0.605 56.934 56.287 0.071 0.000 0.976 97 K CB 0.525 33.078 32.500 0.089 0.000 0.849 97 K HN 0.472 nan 8.250 nan 0.000 0.468 98 V N 3.048 123.012 119.914 0.084 0.000 2.482 98 V HA 0.141 4.261 4.120 0.000 0.000 0.295 98 V C -1.077 175.056 176.094 0.066 0.000 1.026 98 V CA -1.097 61.245 62.300 0.071 0.000 0.856 98 V CB 1.478 33.353 31.823 0.087 0.000 1.001 98 V HN 0.125 nan 8.190 nan 0.000 0.424 99 D N 2.309 122.730 120.400 0.036 0.000 2.390 99 D HA 0.144 4.784 4.640 0.000 0.000 0.236 99 D C 0.337 176.632 176.300 -0.008 0.000 1.189 99 D CA 0.107 54.120 54.000 0.021 0.000 0.887 99 D CB 0.892 41.697 40.800 0.009 0.000 1.198 99 D HN 0.281 nan 8.370 nan 0.000 0.444 100 V N 1.269 121.176 119.914 -0.012 0.000 2.644 100 V HA 0.160 4.280 4.120 0.000 0.000 0.305 100 V C 0.788 176.839 176.094 -0.072 0.000 1.053 100 V CA 0.888 63.154 62.300 -0.058 0.000 1.186 100 V CB 0.643 32.452 31.823 -0.023 0.000 0.895 100 V HN 0.569 nan 8.190 nan 0.000 0.490 101 T N 2.984 117.465 114.554 -0.122 0.000 2.900 101 T HA 0.291 4.641 4.350 0.000 0.000 0.303 101 T C 1.031 175.690 174.700 -0.067 0.000 1.142 101 T CA 0.207 62.260 62.100 -0.079 0.000 1.007 101 T CB 1.974 70.805 68.868 -0.062 0.000 1.156 101 T HN 0.648 nan 8.240 nan 0.000 0.490 102 S N 2.182 117.865 115.700 -0.028 0.000 2.412 102 S HA -0.140 4.330 4.470 0.000 0.000 0.246 102 S C 1.796 176.441 174.600 0.075 0.000 1.073 102 S CA 2.377 60.576 58.200 -0.002 0.000 1.186 102 S CB -0.699 62.501 63.200 0.000 0.000 1.084 102 S HN 0.904 nan 8.310 nan 0.000 0.434 103 G N 0.613 109.467 108.800 0.091 0.000 3.314 103 G HA2 0.151 4.112 3.960 0.000 0.000 0.238 103 G HA3 0.151 4.112 3.960 0.000 0.000 0.238 103 G C -0.192 174.775 174.900 0.111 0.000 1.184 103 G CA -0.322 44.887 45.100 0.182 0.000 0.806 103 G HN 0.304 nan 8.290 nan 0.000 0.536 104 N N 0.915 119.619 118.700 0.005 0.000 2.527 104 N HA 0.484 5.225 4.740 0.000 0.000 0.236 104 N C -1.179 174.202 175.510 -0.215 0.000 0.999 104 N CA -0.467 52.432 53.050 -0.251 0.000 0.935 104 N CB 0.770 38.858 38.487 -0.665 0.000 1.132 104 N HN 0.499 nan 8.380 nan 0.000 0.511 105 Y N -0.057 120.332 120.300 0.148 0.000 2.592 105 Y HA 0.577 5.128 4.550 0.000 0.000 0.334 105 Y C -1.568 174.710 175.900 0.630 0.000 1.136 105 Y CA -1.660 56.614 58.100 0.291 0.000 1.042 105 Y CB 0.588 39.070 38.460 0.037 0.000 1.325 105 Y HN 0.325 nan 8.280 nan 0.000 0.457 106 Y N -0.318 120.338 120.300 0.593 0.000 2.524 106 Y HA 0.919 5.469 4.550 0.000 0.000 0.344 106 Y C -0.678 175.512 175.900 0.484 0.000 1.012 106 Y CA -0.861 57.496 58.100 0.427 0.000 1.068 106 Y CB 2.000 40.610 38.460 0.249 0.000 1.249 106 Y HN 0.834 nan 8.280 nan 0.000 0.468 107 T N 0.850 115.751 114.554 0.578 0.000 2.885 107 T HA 0.787 5.138 4.350 0.000 0.000 0.285 107 T C -1.054 173.975 174.700 0.549 0.000 1.019 107 T CA -0.657 61.699 62.100 0.426 0.000 1.010 107 T CB 1.646 70.707 68.868 0.322 0.000 1.022 107 T HN 0.926 nan 8.240 nan 0.000 0.466 108 F N -1.377 118.750 119.950 0.294 0.000 2.645 108 F HA 0.826 5.353 4.527 0.000 0.000 0.310 108 F C -1.206 174.707 175.800 0.188 0.000 1.102 108 F CA -1.017 57.130 58.000 0.245 0.000 0.952 108 F CB 1.438 40.605 39.000 0.277 0.000 1.326 108 F HN 0.609 nan 8.300 nan 0.000 0.456 109 T N 1.979 116.714 114.554 0.301 0.000 2.848 109 T HA 0.505 4.855 4.350 0.000 0.000 0.285 109 T C -1.102 173.658 174.700 0.099 0.000 0.995 109 T CA -0.645 61.499 62.100 0.072 0.000 0.970 109 T CB 1.776 70.694 68.868 0.083 0.000 0.976 109 T HN 0.603 nan 8.240 nan 0.000 0.441 110 V N 5.324 125.140 119.914 -0.164 0.000 2.356 110 V HA 0.140 4.260 4.120 0.000 0.000 0.258 110 V C 1.202 177.171 176.094 -0.209 0.000 1.065 110 V CA 0.000 62.112 62.300 -0.313 0.000 0.935 110 V CB 0.054 31.317 31.823 -0.934 0.000 1.061 110 V HN 0.953 nan 8.190 nan 0.000 0.484 111 M N 3.787 123.386 119.600 -0.003 0.000 2.349 111 M HA 0.111 4.591 4.480 0.000 0.000 0.266 111 M C 0.219 176.612 176.300 0.156 0.000 1.076 111 M CA 1.497 56.848 55.300 0.085 0.000 1.126 111 M CB 0.198 32.904 32.600 0.176 0.000 1.392 111 M HN 0.623 nan 8.290 nan 0.000 0.440 112 Y N -0.402 119.911 120.300 0.021 0.000 2.480 112 Y HA 0.607 5.157 4.550 0.000 0.000 0.329 112 Y C -1.875 174.073 175.900 0.081 0.000 1.127 112 Y CA -1.391 56.743 58.100 0.058 0.000 1.037 112 Y CB 1.265 39.753 38.460 0.046 0.000 1.320 112 Y HN -0.072 nan 8.280 nan 0.000 0.446 113 A N 4.334 126.628 122.820 -0.877 0.000 2.589 113 A HA 0.719 5.040 4.320 0.000 0.000 0.296 113 A C -1.852 175.408 177.584 -0.539 0.000 1.062 113 A CA -0.198 51.559 52.037 -0.467 0.000 0.686 113 A CB 1.523 20.596 19.000 0.122 0.000 1.282 113 A HN 0.829 nan 8.150 nan 0.000 0.404 114 D N -0.481 119.832 120.400 -0.146 0.000 2.867 114 D HA 0.423 5.063 4.640 0.000 0.000 0.308 114 D C -0.222 176.184 176.300 0.177 0.000 1.202 114 D CA -0.309 53.703 54.000 0.021 0.000 1.035 114 D CB -0.016 40.837 40.800 0.087 0.000 1.427 114 D HN 0.125 nan 8.370 nan 0.000 0.570 115 D N -0.932 119.544 120.400 0.127 0.000 2.221 115 D HA -0.104 4.536 4.640 0.000 0.000 0.204 115 D C 1.518 177.888 176.300 0.117 0.000 0.982 115 D CA 2.211 56.269 54.000 0.097 0.000 0.857 115 D CB -0.089 40.739 40.800 0.046 0.000 0.934 115 D HN 0.396 nan 8.370 nan 0.000 0.475 116 S N -1.754 114.065 115.700 0.197 0.000 2.549 116 S HA 0.179 4.649 4.470 0.000 0.000 0.225 116 S C 0.678 175.532 174.600 0.423 0.000 1.039 116 S CA 0.020 58.338 58.200 0.198 0.000 0.942 116 S CB 0.496 63.775 63.200 0.131 0.000 0.881 116 S HN 0.143 nan 8.310 nan 0.000 0.503 117 S N 0.035 116.039 115.700 0.507 0.000 2.638 117 S HA 0.921 5.391 4.470 0.000 0.000 0.274 117 S C -0.865 173.862 174.600 0.211 0.000 1.157 117 S CA -0.388 58.074 58.200 0.437 0.000 0.826 117 S CB 1.394 64.783 63.200 0.314 0.000 1.139 117 S HN 1.372 nan 8.310 nan 0.000 0.474 118 A N 0.064 122.907 122.820 0.039 0.000 2.608 118 A HA 0.764 5.085 4.320 0.000 0.000 0.292 118 A C -2.135 175.493 177.584 0.073 0.000 1.066 118 A CA -0.653 51.355 52.037 -0.048 0.000 0.676 118 A CB 1.378 20.088 19.000 -0.484 0.000 1.277 118 A HN 1.624 nan 8.150 nan 0.000 0.413 119 L N 2.046 123.359 121.223 0.151 0.000 2.376 119 L HA 0.862 5.202 4.340 0.000 0.000 0.275 119 L C -0.774 176.199 176.870 0.170 0.000 0.987 119 L CA -0.436 54.521 54.840 0.196 0.000 0.828 119 L CB 1.269 43.471 42.059 0.238 0.000 1.249 119 L HN 0.831 nan 8.230 nan 0.000 0.409 120 I N 1.254 121.935 120.570 0.184 0.000 2.646 120 I HA 0.571 4.742 4.170 0.000 0.000 0.299 120 I C -1.290 174.980 176.117 0.255 0.000 1.036 120 I CA -0.580 60.824 61.300 0.174 0.000 1.074 120 I CB 2.047 40.085 38.000 0.064 0.000 1.258 120 I HN 0.741 nan 8.210 nan 0.000 0.430 121 H N 3.736 122.880 119.070 0.123 0.000 2.495 121 H HA 0.578 5.134 4.556 0.000 0.000 0.348 121 H C -1.591 173.741 175.328 0.007 0.000 1.113 121 H CA -0.312 55.685 56.048 -0.084 0.000 1.195 121 H CB 2.141 31.786 29.762 -0.194 0.000 1.521 121 H HN 0.836 nan 8.280 nan 0.000 0.509 122 T N 4.231 118.350 114.554 -0.725 0.000 2.876 122 T HA 0.246 4.596 4.350 0.000 0.000 0.289 122 T C -0.947 173.433 174.700 -0.533 0.000 1.014 122 T CA -0.485 61.398 62.100 -0.361 0.000 0.986 122 T CB 1.052 69.781 68.868 -0.232 0.000 1.021 122 T HN 0.672 nan 8.240 nan 0.000 0.458 123 c N 4.888 123.405 118.600 -0.138 0.000 2.319 123 c HA 0.799 5.369 4.570 0.000 0.000 0.323 123 c C -0.574 173.521 174.090 0.008 0.000 1.277 123 c CA -0.857 55.417 56.329 -0.092 0.000 1.517 123 c CB -0.997 41.568 42.510 0.091 0.000 2.206 123 c HN 0.864 nan 8.230 nan 0.000 0.486 124 L N 6.634 127.772 121.223 -0.142 0.000 2.295 124 L HA 0.669 5.010 4.340 0.000 0.000 0.285 124 L C -0.817 175.914 176.870 -0.231 0.000 1.035 124 L CA 0.460 55.262 54.840 -0.064 0.000 0.806 124 L CB 0.793 42.774 42.059 -0.130 0.000 1.214 124 L HN 0.806 nan 8.230 nan 0.000 0.426 125 H N 3.629 122.638 119.070 -0.102 0.000 2.589 125 H HA 0.616 5.172 4.556 0.000 0.000 0.351 125 H C -0.967 174.323 175.328 -0.064 0.000 1.074 125 H CA -0.684 55.230 56.048 -0.223 0.000 1.203 125 H CB 1.505 30.830 29.762 -0.729 0.000 1.558 125 H HN 0.459 nan 8.280 nan 0.000 0.522 126 K N 1.279 121.737 120.400 0.097 0.000 2.397 126 K HA 0.431 4.752 4.320 0.000 0.000 0.253 126 K C 0.115 176.754 176.600 0.065 0.000 0.932 126 K CA -0.627 55.728 56.287 0.114 0.000 0.795 126 K CB 2.255 34.834 32.500 0.132 0.000 1.159 126 K HN 0.937 nan 8.250 nan 0.000 0.424 127 G N 3.180 112.010 108.800 0.051 0.000 2.412 127 G HA2 -0.352 3.609 3.960 0.000 0.000 0.297 127 G HA3 -0.352 3.609 3.960 0.000 0.000 0.297 127 G C -0.242 174.695 174.900 0.062 0.000 0.965 127 G CA 0.910 46.038 45.100 0.046 0.000 1.134 127 G HN 1.055 nan 8.290 nan 0.000 0.511 128 N N -1.145 117.610 118.700 0.092 0.000 2.688 128 N HA -0.219 4.521 4.740 0.000 0.000 0.258 128 N C 0.125 175.695 175.510 0.100 0.000 1.016 128 N CA 1.700 54.820 53.050 0.117 0.000 0.747 128 N CB -0.404 38.144 38.487 0.102 0.000 0.895 128 N HN 1.190 nan 8.380 nan 0.000 0.543 129 K N -1.067 119.391 120.400 0.097 0.000 2.557 129 K HA 0.365 4.685 4.320 0.000 0.000 0.257 129 K C -1.954 174.651 176.600 0.008 0.000 0.933 129 K CA -0.964 55.362 56.287 0.065 0.000 0.820 129 K CB 1.461 33.978 32.500 0.030 0.000 1.330 129 K HN -0.233 nan 8.250 nan 0.000 0.432 130 D N 3.075 123.448 120.400 -0.046 0.000 2.363 130 D HA 0.115 4.755 4.640 0.000 0.000 0.263 130 D C 0.076 176.272 176.300 -0.172 0.000 1.258 130 D CA 0.025 53.876 54.000 -0.248 0.000 0.907 130 D CB 0.681 41.375 40.800 -0.177 0.000 1.107 130 D HN 0.391 nan 8.370 nan 0.000 0.495 131 L N 1.941 123.042 121.223 -0.203 0.000 2.644 131 L HA 0.472 4.812 4.340 0.000 0.000 0.187 131 L C 1.460 178.238 176.870 -0.153 0.000 1.767 131 L CA 0.013 54.776 54.840 -0.129 0.000 3.065 131 L CB -0.672 41.334 42.059 -0.088 0.000 2.923 131 L HN 0.455 nan 8.230 nan 0.000 0.799 132 G N -0.394 108.318 108.800 -0.146 0.000 2.647 132 G HA2 0.265 4.225 3.960 0.000 0.000 0.234 132 G HA3 0.265 4.225 3.960 0.000 0.000 0.234 132 G C -1.076 173.716 174.900 -0.181 0.000 1.252 132 G CA 0.163 45.171 45.100 -0.152 0.000 0.846 132 G HN 0.450 nan 8.290 nan 0.000 0.589 133 D N -0.062 120.239 120.400 -0.165 0.000 2.616 133 D HA 0.457 5.097 4.640 0.000 0.000 0.238 133 D C -1.246 174.930 176.300 -0.206 0.000 1.354 133 D CA -0.440 53.450 54.000 -0.183 0.000 0.970 133 D CB 0.976 41.730 40.800 -0.077 0.000 1.369 133 D HN 0.323 nan 8.370 nan 0.000 0.585 134 L N 3.912 124.902 121.223 -0.388 0.000 2.565 134 L HA 0.481 4.821 4.340 0.000 0.000 0.261 134 L C -1.801 174.854 176.870 -0.359 0.000 0.932 134 L CA -0.626 54.054 54.840 -0.267 0.000 0.878 134 L CB 1.613 43.548 42.059 -0.207 0.000 1.333 134 L HN 0.259 nan 8.230 nan 0.000 0.409 135 Y N 3.151 123.446 120.300 -0.009 0.000 2.361 135 Y HA 0.783 5.333 4.550 0.000 0.000 0.332 135 Y C 0.351 176.354 175.900 0.172 0.000 1.101 135 Y CA -0.382 57.786 58.100 0.113 0.000 1.137 135 Y CB 2.092 40.657 38.460 0.175 0.000 1.207 135 Y HN 0.609 nan 8.280 nan 0.000 0.463 136 A N 2.371 125.422 122.820 0.385 0.000 2.374 136 A HA 0.708 5.028 4.320 0.000 0.000 0.305 136 A C -1.513 176.286 177.584 0.357 0.000 1.053 136 A CA -0.718 51.529 52.037 0.349 0.000 0.726 136 A CB 0.852 19.943 19.000 0.152 0.000 1.229 136 A HN 0.514 nan 8.150 nan 0.000 0.431 137 V N 3.775 123.929 119.914 0.400 0.000 2.432 137 V HA 0.365 4.485 4.120 0.000 0.000 0.275 137 V C -0.437 175.787 176.094 0.216 0.000 1.043 137 V CA -0.343 62.118 62.300 0.267 0.000 0.925 137 V CB 0.897 32.872 31.823 0.254 0.000 0.985 137 V HN 0.715 nan 8.190 nan 0.000 0.466 138 L N 4.830 126.132 121.223 0.132 0.000 2.330 138 L HA 0.657 4.997 4.340 0.000 0.000 0.271 138 L C 0.038 177.088 176.870 0.300 0.000 1.013 138 L CA -0.237 54.697 54.840 0.156 0.000 0.816 138 L CB 1.645 43.625 42.059 -0.132 0.000 1.287 138 L HN 0.680 nan 8.230 nan 0.000 0.435 139 N N 0.366 119.350 118.700 0.473 0.000 2.494 139 N HA 0.323 5.064 4.740 0.000 0.000 0.270 139 N C 0.154 175.956 175.510 0.486 0.000 1.285 139 N CA -0.530 52.819 53.050 0.498 0.000 0.812 139 N CB 2.317 40.972 38.487 0.279 0.000 1.557 139 N HN 0.461 nan 8.380 nan 0.000 0.487 140 R N 0.254 120.887 120.500 0.221 0.000 2.276 140 R HA 0.071 4.411 4.340 0.000 0.000 0.203 140 R C 0.211 176.589 176.300 0.131 0.000 1.017 140 R CA 0.402 56.455 56.100 -0.078 0.000 1.010 140 R CB -0.160 29.935 30.300 -0.342 0.000 0.900 140 R HN 0.426 nan 8.270 nan 0.000 0.469 141 N N 1.353 120.142 118.700 0.149 0.000 2.346 141 N HA 0.031 4.772 4.740 0.000 0.000 0.289 141 N C 0.463 175.865 175.510 -0.179 0.000 1.027 141 N CA -0.158 52.890 53.050 -0.002 0.000 0.864 141 N CB 1.899 40.372 38.487 -0.024 0.000 1.370 141 N HN -0.003 nan 8.380 nan 0.000 0.481 142 K N 1.860 121.844 120.400 -0.694 0.000 2.362 142 K HA -0.003 4.318 4.320 0.000 0.000 0.200 142 K C -0.305 176.127 176.600 -0.280 0.000 1.046 142 K CA 1.073 56.867 56.287 -0.822 0.000 0.952 142 K CB 0.273 31.951 32.500 -1.371 0.000 0.753 142 K HN 0.344 nan 8.250 nan 0.000 0.466 143 D N 1.255 121.547 120.400 -0.179 0.000 2.388 143 D HA 0.055 4.695 4.640 0.000 0.000 0.221 143 D C -0.492 175.793 176.300 -0.024 0.000 1.133 143 D CA 0.211 54.168 54.000 -0.073 0.000 0.831 143 D CB 0.857 41.617 40.800 -0.066 0.000 0.962 143 D HN 0.097 nan 8.370 nan 0.000 0.502 144 T N 1.572 116.120 114.554 -0.009 0.000 2.795 144 T HA 0.222 4.572 4.350 0.000 0.000 0.282 144 T C 0.409 175.138 174.700 0.048 0.000 0.980 144 T CA -0.746 61.367 62.100 0.021 0.000 1.012 144 T CB 1.308 70.196 68.868 0.033 0.000 0.936 144 T HN -0.064 nan 8.240 nan 0.000 0.457 145 N N 1.836 120.560 118.700 0.040 0.000 2.525 145 N HA 0.346 5.087 4.740 0.000 0.000 0.271 145 N C 0.105 175.628 175.510 0.021 0.000 1.194 145 N CA -0.392 52.687 53.050 0.049 0.000 0.964 145 N CB 0.722 39.229 38.487 0.034 0.000 1.126 145 N HN 0.764 nan 8.380 nan 0.000 0.452 146 A N 0.993 123.816 122.820 0.004 0.000 2.545 146 A HA 0.374 4.694 4.320 0.000 0.000 0.253 146 A C 1.047 178.531 177.584 -0.167 0.000 1.074 146 A CA 0.081 52.056 52.037 -0.104 0.000 0.760 146 A CB -0.529 18.286 19.000 -0.308 0.000 1.005 146 A HN 0.648 nan 8.150 nan 0.000 0.506 147 G N 1.423 110.157 108.800 -0.110 0.000 2.580 147 G HA2 0.360 4.321 3.960 0.000 0.000 0.278 147 G HA3 0.360 4.321 3.960 0.000 0.000 0.278 147 G C 0.264 175.059 174.900 -0.174 0.000 1.212 147 G CA -0.127 44.911 45.100 -0.102 0.000 0.939 147 G HN 0.652 nan 8.290 nan 0.000 0.513 148 D N -0.189 120.125 120.400 -0.142 0.000 2.158 148 D HA -0.113 4.527 4.640 0.000 0.000 0.197 148 D C 2.331 178.509 176.300 -0.203 0.000 0.995 148 D CA 1.167 55.069 54.000 -0.164 0.000 0.846 148 D CB 0.097 40.832 40.800 -0.110 0.000 0.941 148 D HN 0.485 nan 8.370 nan 0.000 0.456 149 K N 0.236 120.526 120.400 -0.184 0.000 2.026 149 K HA -0.069 4.252 4.320 0.000 0.000 0.208 149 K C 2.158 178.422 176.600 -0.560 0.000 1.048 149 K CA 0.593 56.695 56.287 -0.307 0.000 0.929 149 K CB -0.401 32.007 32.500 -0.154 0.000 0.713 149 K HN -0.019 nan 8.250 nan 0.000 0.439 150 V N 1.906 121.581 119.914 -0.397 0.000 2.515 150 V HA -0.222 3.898 4.120 0.000 0.000 0.250 150 V C 1.806 177.682 176.094 -0.362 0.000 1.058 150 V CA 1.710 63.790 62.300 -0.367 0.000 1.064 150 V CB -0.205 31.569 31.823 -0.081 0.000 0.675 150 V HN 0.258 nan 8.190 nan 0.000 0.461 151 K N -0.248 119.911 120.400 -0.402 0.000 2.148 151 K HA -0.047 4.273 4.320 0.000 0.000 0.204 151 K C 2.121 178.537 176.600 -0.307 0.000 1.050 151 K CA 1.175 57.186 56.287 -0.460 0.000 0.942 151 K CB -0.601 31.594 32.500 -0.510 0.000 0.724 151 K HN 0.597 nan 8.250 nan 0.000 0.446 152 G N 1.408 110.034 108.800 -0.290 0.000 2.446 152 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 152 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 152 G C 1.623 176.396 174.900 -0.213 0.000 1.168 152 G CA 1.062 46.024 45.100 -0.230 0.000 0.771 152 G HN 0.354 nan 8.290 nan 0.000 0.551 153 A N 0.003 122.644 122.820 -0.297 0.000 1.933 153 A HA 0.061 4.381 4.320 0.000 0.000 0.218 153 A C 2.618 180.149 177.584 -0.090 0.000 1.175 153 A CA 1.860 53.788 52.037 -0.181 0.000 0.628 153 A CB -0.622 18.255 19.000 -0.205 0.000 0.814 153 A HN 0.273 nan 8.150 nan 0.000 0.444 154 V N -0.450 119.389 119.914 -0.125 0.000 2.295 154 V HA -0.250 3.870 4.120 0.000 0.000 0.246 154 V C 2.763 178.822 176.094 -0.059 0.000 1.049 154 V CA 2.551 64.800 62.300 -0.085 0.000 1.024 154 V CB -1.258 30.470 31.823 -0.159 0.000 0.648 154 V HN 0.606 nan 8.190 nan 0.000 0.447 155 T N 0.438 114.945 114.554 -0.078 0.000 2.684 155 T HA -0.223 4.127 4.350 0.000 0.000 0.267 155 T C 1.977 176.653 174.700 -0.040 0.000 1.036 155 T CA 1.794 63.863 62.100 -0.052 0.000 1.148 155 T CB -0.489 68.339 68.868 -0.067 0.000 0.863 155 T HN 0.583 nan 8.240 nan 0.000 0.436 156 A N 0.963 123.756 122.820 -0.046 0.000 2.070 156 A HA 0.234 4.554 4.320 0.000 0.000 0.220 156 A C 2.273 179.850 177.584 -0.011 0.000 1.159 156 A CA 1.516 53.538 52.037 -0.024 0.000 0.656 156 A CB -0.616 18.372 19.000 -0.020 0.000 0.800 156 A HN 0.508 nan 8.150 nan 0.000 0.453 157 A N -1.577 121.232 122.820 -0.018 0.000 2.278 157 A HA 0.435 4.755 4.320 0.000 0.000 0.212 157 A C 1.081 178.639 177.584 -0.044 0.000 1.213 157 A CA 0.824 52.849 52.037 -0.021 0.000 0.840 157 A CB -0.584 18.396 19.000 -0.033 0.000 0.866 157 A HN 0.875 nan 8.150 nan 0.000 0.489 158 S N -1.573 114.108 115.700 -0.031 0.000 3.635 158 S HA -0.134 4.336 4.470 0.000 0.000 0.328 158 S C 0.029 174.610 174.600 -0.032 0.000 1.135 158 S CA 0.988 59.173 58.200 -0.025 0.000 0.942 158 S CB -2.036 61.156 63.200 -0.014 0.000 0.930 158 S HN 0.558 nan 8.310 nan 0.000 0.512 159 L N 0.285 121.488 121.223 -0.034 0.000 2.313 159 L HA 0.596 4.936 4.340 0.000 0.000 0.268 159 L C 0.372 177.280 176.870 0.063 0.000 1.010 159 L CA -0.955 53.884 54.840 -0.001 0.000 0.814 159 L CB 0.880 42.935 42.059 -0.006 0.000 1.304 159 L HN -0.115 nan 8.230 nan 0.000 0.441 160 K N 1.023 121.494 120.400 0.117 0.000 2.339 160 K HA 0.175 4.495 4.320 0.000 0.000 0.264 160 K C 0.386 177.112 176.600 0.210 0.000 0.986 160 K CA -0.403 55.956 56.287 0.120 0.000 0.866 160 K CB 1.353 33.896 32.500 0.072 0.000 1.103 160 K HN 0.404 nan 8.250 nan 0.000 0.441 161 F N 2.778 122.711 119.950 -0.029 0.000 2.192 161 F HA -0.281 4.246 4.527 0.000 0.000 0.301 161 F C 1.974 177.797 175.800 0.039 0.000 1.079 161 F CA 2.126 60.038 58.000 -0.146 0.000 1.303 161 F CB 0.091 38.939 39.000 -0.253 0.000 1.024 161 F HN 0.559 nan 8.300 nan 0.000 0.494 162 S N -1.170 114.548 115.700 0.029 0.000 2.474 162 S HA -0.157 4.314 4.470 0.000 0.000 0.235 162 S C 1.589 176.160 174.600 -0.050 0.000 0.997 162 S CA 1.132 59.308 58.200 -0.041 0.000 0.949 162 S CB -0.529 62.679 63.200 0.014 0.000 0.766 162 S HN 0.385 nan 8.310 nan 0.000 0.517 163 D N 0.753 121.172 120.400 0.030 0.000 2.269 163 D HA 0.152 4.792 4.640 0.000 0.000 0.208 163 D C -0.080 176.182 176.300 -0.063 0.000 0.963 163 D CA 0.360 54.356 54.000 -0.006 0.000 0.864 163 D CB -0.267 40.534 40.800 0.000 0.000 0.936 163 D HN 0.356 nan 8.370 nan 0.000 0.505 164 F N 0.881 120.613 119.950 -0.363 0.000 2.459 164 F HA 0.126 4.653 4.527 0.000 0.000 0.346 164 F C 1.087 176.614 175.800 -0.455 0.000 1.128 164 F CA -0.655 57.092 58.000 -0.423 0.000 1.268 164 F CB 0.510 39.178 39.000 -0.554 0.000 1.161 164 F HN -0.245 nan 8.300 nan 0.000 0.583 165 I N 1.702 122.026 120.570 -0.410 0.000 2.365 165 I HA 0.125 4.295 4.170 0.000 0.000 0.291 165 I C 0.295 176.224 176.117 -0.314 0.000 1.004 165 I CA -0.307 60.719 61.300 -0.457 0.000 1.311 165 I CB 1.035 38.556 38.000 -0.800 0.000 1.401 165 I HN 0.428 nan 8.210 nan 0.000 0.491 166 S N 3.479 119.102 115.700 -0.128 0.000 2.554 166 S HA 0.289 4.759 4.470 0.000 0.000 0.278 166 S C 1.078 175.731 174.600 0.088 0.000 1.242 166 S CA -0.359 57.847 58.200 0.011 0.000 1.051 166 S CB 0.725 63.937 63.200 0.020 0.000 0.986 166 S HN 0.766 nan 8.310 nan 0.000 0.502 167 T N 1.830 116.495 114.554 0.184 0.000 3.107 167 T HA 0.219 4.569 4.350 0.000 0.000 0.249 167 T C 1.374 176.173 174.700 0.165 0.000 1.096 167 T CA -0.004 62.226 62.100 0.218 0.000 1.012 167 T CB -0.086 68.961 68.868 0.298 0.000 0.977 167 T HN 0.637 nan 8.240 nan 0.000 0.527 168 K N 1.466 121.942 120.400 0.127 0.000 2.097 168 K HA -0.092 4.228 4.320 0.000 0.000 0.206 168 K C 0.475 177.124 176.600 0.082 0.000 1.049 168 K CA 1.422 57.768 56.287 0.099 0.000 0.933 168 K CB -0.003 32.544 32.500 0.080 0.000 0.717 168 K HN 0.358 nan 8.250 nan 0.000 0.442 169 D N -0.101 120.343 120.400 0.074 0.000 2.615 169 D HA -0.003 4.637 4.640 0.000 0.000 0.236 169 D C 0.171 176.512 176.300 0.067 0.000 1.233 169 D CA 0.085 54.121 54.000 0.060 0.000 0.829 169 D CB 0.071 40.897 40.800 0.044 0.000 1.024 169 D HN 0.257 nan 8.370 nan 0.000 0.490 170 N N 1.359 120.112 118.700 0.090 0.000 2.270 170 N HA -0.042 4.699 4.740 0.000 0.000 0.198 170 N C -0.296 175.273 175.510 0.099 0.000 1.117 170 N CA -0.050 53.059 53.050 0.099 0.000 0.845 170 N CB 0.156 38.723 38.487 0.134 0.000 0.980 170 N HN -0.071 nan 8.380 nan 0.000 0.486 171 K N 0.530 120.982 120.400 0.086 0.000 3.148 171 K HA -0.170 4.150 4.320 0.000 0.000 0.267 171 K C -0.645 176.022 176.600 0.112 0.000 0.996 171 K CA 0.020 56.357 56.287 0.084 0.000 0.737 171 K CB -2.382 30.166 32.500 0.080 0.000 1.308 171 K HN 0.278 nan 8.250 nan 0.000 0.470 172 c N 1.861 120.502 118.600 0.067 0.000 2.662 172 c HA 0.121 4.691 4.570 0.000 0.000 0.420 172 c C 0.860 174.741 174.090 -0.349 0.000 1.314 172 c CA -0.305 55.981 56.329 -0.071 0.000 1.963 172 c CB -0.064 42.412 42.510 -0.056 0.000 2.686 172 c HN 0.298 nan 8.230 nan 0.000 0.609 173 E N 1.465 121.165 120.200 -0.833 0.000 2.266 173 E HA 0.463 4.814 4.350 0.000 0.000 0.268 173 E C -1.493 174.553 176.600 -0.923 0.000 0.879 173 E CA -0.390 55.526 56.400 -0.807 0.000 0.762 173 E CB 1.929 31.177 29.700 -0.753 0.000 1.199 173 E HN 0.646 nan 8.360 nan 0.000 0.422 174 Y N 0.118 120.277 120.300 -0.235 0.000 2.509 174 Y HA 0.281 4.831 4.550 0.000 0.000 0.341 174 Y C 0.139 175.752 175.900 -0.479 0.000 1.038 174 Y CA -0.885 57.007 58.100 -0.347 0.000 1.089 174 Y CB 1.727 40.148 38.460 -0.064 0.000 1.241 174 Y HN 0.312 nan 8.280 nan 0.000 0.468 175 D N 0.909 120.888 120.400 -0.702 0.000 2.441 175 D HA 0.228 4.868 4.640 0.000 0.000 0.287 175 D C -0.193 175.963 176.300 -0.240 0.000 1.198 175 D CA -0.080 53.720 54.000 -0.334 0.000 0.894 175 D CB -0.156 40.542 40.800 -0.169 0.000 1.070 175 D HN 0.670 nan 8.370 nan 0.000 0.499 176 N N 0.578 119.193 118.700 -0.142 0.000 2.244 176 N HA -0.107 4.633 4.740 0.000 0.000 0.183 176 N C 1.741 177.203 175.510 -0.081 0.000 1.016 176 N CA 0.488 53.464 53.050 -0.122 0.000 0.866 176 N CB 0.632 39.062 38.487 -0.096 0.000 0.980 176 N HN 0.157 nan 8.380 nan 0.000 0.430 177 V N 0.913 120.793 119.914 -0.056 0.000 2.255 177 V HA -0.240 3.880 4.120 0.000 0.000 0.247 177 V C 2.191 178.266 176.094 -0.032 0.000 1.051 177 V CA 1.702 63.978 62.300 -0.040 0.000 1.018 177 V CB -0.507 31.297 31.823 -0.031 0.000 0.641 177 V HN 0.279 nan 8.190 nan 0.000 0.445 178 S N -0.279 115.408 115.700 -0.021 0.000 2.368 178 S HA -0.126 4.344 4.470 0.000 0.000 0.225 178 S C 1.925 176.538 174.600 0.020 0.000 1.030 178 S CA 1.413 59.599 58.200 -0.023 0.000 0.999 178 S CB -0.376 62.799 63.200 -0.043 0.000 0.844 178 S HN 0.429 nan 8.310 nan 0.000 0.459 179 L N 1.019 122.274 121.223 0.055 0.000 2.012 179 L HA -0.178 4.162 4.340 0.000 0.000 0.210 179 L C 2.463 179.347 176.870 0.024 0.000 1.073 179 L CA 1.431 56.314 54.840 0.071 0.000 0.748 179 L CB -0.342 41.716 42.059 -0.002 0.000 0.891 179 L HN 0.283 nan 8.230 nan 0.000 0.431 180 K N -0.564 119.825 120.400 -0.018 0.000 2.097 180 K HA -0.134 4.186 4.320 0.000 0.000 0.205 180 K C 2.234 178.830 176.600 -0.007 0.000 1.050 180 K CA 1.612 57.885 56.287 -0.024 0.000 0.938 180 K CB -0.092 32.379 32.500 -0.049 0.000 0.718 180 K HN 0.369 nan 8.250 nan 0.000 0.442 181 S N 1.014 116.708 115.700 -0.010 0.000 2.436 181 S HA -0.032 4.438 4.470 0.000 0.000 0.228 181 S C 1.936 176.538 174.600 0.004 0.000 1.014 181 S CA 0.516 58.711 58.200 -0.009 0.000 0.950 181 S CB -0.427 62.761 63.200 -0.020 0.000 0.784 181 S HN 0.177 nan 8.310 nan 0.000 0.504 182 L N 0.822 122.053 121.223 0.014 0.000 2.261 182 L HA -0.022 4.318 4.340 0.000 0.000 0.216 182 L C 2.318 179.223 176.870 0.058 0.000 1.114 182 L CA 0.806 55.669 54.840 0.038 0.000 0.777 182 L CB -0.662 41.439 42.059 0.071 0.000 0.910 182 L HN 0.350 nan 8.230 nan 0.000 0.440 183 L N -0.367 120.888 121.223 0.053 0.000 2.191 183 L HA -0.177 4.163 4.340 0.000 0.000 0.212 183 L C 2.330 179.232 176.870 0.053 0.000 1.103 183 L CA 1.731 56.608 54.840 0.062 0.000 0.769 183 L CB -0.674 41.417 42.059 0.054 0.000 0.908 183 L HN 0.454 nan 8.230 nan 0.000 0.438 184 T N -4.254 110.322 114.554 0.037 0.000 3.163 184 T HA 0.176 4.526 4.350 0.000 0.000 0.252 184 T C 0.581 175.299 174.700 0.031 0.000 1.056 184 T CA -0.298 61.820 62.100 0.030 0.000 0.947 184 T CB 0.128 69.006 68.868 0.018 0.000 1.016 184 T HN 0.152 nan 8.240 nan 0.000 0.554 185 K N 0.000 120.424 120.400 0.040 0.000 2.780 185 K HA 0.000 4.320 4.320 0.000 0.000 0.191 185 K CA 0.000 56.311 56.287 0.040 0.000 0.838 185 K CB 0.000 32.519 32.500 0.031 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543