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 1tc1_1_B DATA FIRST_RESID 5 DATA SEQUENCE YEFAEKILFT EEEIRTRIKE VAKRIADDYK GKGLRPYVNP LVLISVLKGS DATA SEQUENCE FMFTADLCRA LCDFNVPVRM EFICVSSYGE GLTSSGQVRM LLDTRHSIEG DATA SEQUENCE HHVLIVEDIV DTALTLNYLY HMYFTRRPAS LKTVVLLDKR EGRRVPFSAD DATA SEQUENCE YVVANIPNAF VIGYGLDYDD TYRELRDIVV LRPEVY 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.480 175.900 -0.700 0.000 1.272 5 Y CA 0.000 57.673 58.100 -0.712 0.000 1.940 5 Y CB 0.000 38.129 38.460 -0.551 0.000 1.050 6 E N 0.219 120.217 120.200 -0.336 0.000 2.265 6 E HA -0.132 4.216 4.350 -0.004 0.000 0.196 6 E C 1.495 178.022 176.600 -0.123 0.000 0.996 6 E CA 1.455 57.772 56.400 -0.138 0.000 0.832 6 E CB -0.152 29.554 29.700 0.010 0.000 0.756 6 E HN 0.744 nan 8.360 nan 0.000 0.491 7 F N -0.183 119.783 119.950 0.026 0.000 2.789 7 F HA 0.444 4.968 4.527 -0.004 0.000 0.300 7 F C 0.845 176.604 175.800 -0.068 0.000 1.132 7 F CA -0.562 57.420 58.000 -0.030 0.000 1.404 7 F CB -0.131 38.828 39.000 -0.068 0.000 1.114 7 F HN -0.212 nan 8.300 nan 0.000 0.584 8 A N 1.071 123.613 122.820 -0.463 0.000 2.303 8 A HA 0.421 4.739 4.320 -0.004 0.000 0.317 8 A C 1.045 178.537 177.584 -0.154 0.000 1.149 8 A CA -0.309 51.574 52.037 -0.257 0.000 0.822 8 A CB 0.883 19.658 19.000 -0.374 0.000 1.131 8 A HN 0.453 nan 8.150 nan 0.000 0.493 9 E N 0.653 120.797 120.200 -0.093 0.000 2.340 9 E HA 0.146 4.493 4.350 -0.004 0.000 0.198 9 E C 0.296 176.842 176.600 -0.090 0.000 0.961 9 E CA 0.388 56.745 56.400 -0.071 0.000 0.905 9 E CB 0.164 29.847 29.700 -0.027 0.000 0.884 9 E HN 0.556 nan 8.360 nan 0.000 0.491 10 K N 0.507 120.839 120.400 -0.113 0.000 2.568 10 K HA 0.260 4.578 4.320 -0.004 0.000 0.273 10 K C -1.602 174.886 176.600 -0.186 0.000 0.951 10 K CA -0.752 55.454 56.287 -0.134 0.000 0.854 10 K CB 1.387 33.825 32.500 -0.105 0.000 1.424 10 K HN -0.052 nan 8.250 nan 0.000 0.427 11 I N 5.737 126.179 120.570 -0.213 0.000 2.315 11 I HA 0.148 4.316 4.170 -0.004 0.000 0.291 11 I C 1.249 177.213 176.117 -0.255 0.000 1.006 11 I CA -0.198 60.952 61.300 -0.251 0.000 1.265 11 I CB 0.952 38.805 38.000 -0.245 0.000 1.387 11 I HN 0.708 nan 8.210 nan 0.000 0.475 12 L N 5.753 126.810 121.223 -0.277 0.000 2.130 12 L HA 0.168 4.506 4.340 -0.004 0.000 0.200 12 L C -0.158 176.197 176.870 -0.858 0.000 1.075 12 L CA 1.240 55.761 54.840 -0.532 0.000 0.768 12 L CB 0.051 41.859 42.059 -0.418 0.000 0.933 12 L HN 0.327 nan 8.230 nan 0.000 0.451 13 F N -0.760 119.137 119.950 -0.087 0.000 2.574 13 F HA 0.288 4.813 4.527 -0.004 0.000 0.313 13 F C 0.461 176.211 175.800 -0.083 0.000 1.130 13 F CA -1.189 56.758 58.000 -0.089 0.000 0.936 13 F CB 1.456 40.389 39.000 -0.113 0.000 1.219 13 F HN -0.188 nan 8.300 nan 0.000 0.445 14 T N -2.318 112.298 114.554 0.104 0.000 2.816 14 T HA 0.204 4.552 4.350 -0.004 0.000 0.282 14 T C 1.094 175.836 174.700 0.070 0.000 0.993 14 T CA -0.385 61.752 62.100 0.061 0.000 0.994 14 T CB 1.416 70.309 68.868 0.043 0.000 1.025 14 T HN 0.848 nan 8.240 nan 0.000 0.529 15 E N 0.149 120.399 120.200 0.082 0.000 2.085 15 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 15 E C 1.770 178.401 176.600 0.051 0.000 0.994 15 E CA 1.320 57.774 56.400 0.089 0.000 0.801 15 E CB -0.026 29.754 29.700 0.133 0.000 0.743 15 E HN 0.663 nan 8.360 nan 0.000 0.453 16 E N 0.628 120.859 120.200 0.052 0.000 2.106 16 E HA -0.171 4.176 4.350 -0.004 0.000 0.192 16 E C 1.972 178.588 176.600 0.026 0.000 0.984 16 E CA 1.016 57.441 56.400 0.041 0.000 0.806 16 E CB -0.125 29.600 29.700 0.042 0.000 0.750 16 E HN 0.473 nan 8.360 nan 0.000 0.458 17 E N 0.358 120.579 120.200 0.036 0.000 2.072 17 E HA -0.129 4.218 4.350 -0.004 0.000 0.191 17 E C 2.094 178.671 176.600 -0.038 0.000 0.985 17 E CA 0.570 56.994 56.400 0.041 0.000 0.801 17 E CB 0.011 29.792 29.700 0.134 0.000 0.750 17 E HN 0.147 nan 8.360 nan 0.000 0.452 18 I N 1.087 121.596 120.570 -0.101 0.000 2.226 18 I HA -0.226 3.942 4.170 -0.004 0.000 0.245 18 I C 2.300 178.323 176.117 -0.157 0.000 1.100 18 I CA 1.348 62.489 61.300 -0.264 0.000 1.374 18 I CB -0.941 36.764 38.000 -0.492 0.000 1.057 18 I HN 0.095 nan 8.210 nan 0.000 0.413 19 R N 0.137 120.601 120.500 -0.060 0.000 2.096 19 R HA -0.165 4.172 4.340 -0.004 0.000 0.240 19 R C 2.285 178.596 176.300 0.018 0.000 1.139 19 R CA 2.156 58.264 56.100 0.013 0.000 0.952 19 R CB -0.710 29.616 30.300 0.043 0.000 0.854 19 R HN 0.344 nan 8.270 nan 0.000 0.436 20 T N 0.534 115.093 114.554 0.009 0.000 2.708 20 T HA -0.135 4.213 4.350 -0.004 0.000 0.266 20 T C 1.799 176.507 174.700 0.013 0.000 1.037 20 T CA 1.323 63.436 62.100 0.021 0.000 1.146 20 T CB -0.143 68.737 68.868 0.020 0.000 0.865 20 T HN 0.294 nan 8.240 nan 0.000 0.435 21 R N 0.262 120.742 120.500 -0.032 0.000 2.096 21 R HA 0.070 4.408 4.340 -0.004 0.000 0.235 21 R C 2.437 178.731 176.300 -0.010 0.000 1.127 21 R CA 1.079 57.147 56.100 -0.053 0.000 0.968 21 R CB -0.432 29.773 30.300 -0.158 0.000 0.861 21 R HN 0.406 nan 8.270 nan 0.000 0.440 22 I N 0.839 121.416 120.570 0.013 0.000 2.252 22 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 22 I C 2.073 178.260 176.117 0.117 0.000 1.102 22 I CA 1.396 62.761 61.300 0.109 0.000 1.385 22 I CB -0.178 37.924 38.000 0.171 0.000 1.064 22 I HN 0.123 nan 8.210 nan 0.000 0.414 23 K N 0.658 121.127 120.400 0.114 0.000 2.097 23 K HA -0.177 4.140 4.320 -0.004 0.000 0.206 23 K C 1.969 178.667 176.600 0.164 0.000 1.049 23 K CA 1.319 57.719 56.287 0.188 0.000 0.933 23 K CB -0.069 32.532 32.500 0.170 0.000 0.717 23 K HN 0.372 nan 8.250 nan 0.000 0.442 24 E N 0.287 120.536 120.200 0.081 0.000 2.077 24 E HA -0.159 4.188 4.350 -0.004 0.000 0.193 24 E C 2.022 178.617 176.600 -0.009 0.000 0.989 24 E CA 1.140 57.557 56.400 0.029 0.000 0.800 24 E CB 0.004 29.717 29.700 0.023 0.000 0.746 24 E HN 0.019 nan 8.360 nan 0.000 0.452 25 V N 1.421 121.348 119.914 0.022 0.000 2.343 25 V HA -0.271 3.847 4.120 -0.004 0.000 0.247 25 V C 2.324 178.360 176.094 -0.097 0.000 1.051 25 V CA 1.826 64.133 62.300 0.011 0.000 1.036 25 V CB -0.665 31.207 31.823 0.082 0.000 0.654 25 V HN 0.326 nan 8.190 nan 0.000 0.451 26 A N -0.357 122.435 122.820 -0.046 0.000 1.933 26 A HA -0.282 4.036 4.320 -0.004 0.000 0.218 26 A C 2.330 179.705 177.584 -0.349 0.000 1.175 26 A CA 2.244 54.243 52.037 -0.064 0.000 0.628 26 A CB -0.463 18.656 19.000 0.198 0.000 0.814 26 A HN 0.542 nan 8.150 nan 0.000 0.444 27 K N -0.599 119.454 120.400 -0.578 0.000 2.097 27 K HA -0.132 4.186 4.320 -0.004 0.000 0.205 27 K C 2.450 178.765 176.600 -0.475 0.000 1.050 27 K CA 1.262 56.929 56.287 -1.035 0.000 0.938 27 K CB -0.126 31.918 32.500 -0.761 0.000 0.718 27 K HN 0.313 nan 8.250 nan 0.000 0.442 28 R N 0.796 121.148 120.500 -0.247 0.000 2.073 28 R HA -0.033 4.305 4.340 -0.004 0.000 0.234 28 R C 2.185 178.443 176.300 -0.069 0.000 1.134 28 R CA 1.631 57.681 56.100 -0.084 0.000 0.952 28 R CB -1.031 29.305 30.300 0.061 0.000 0.850 28 R HN 0.420 nan 8.270 nan 0.000 0.433 29 I N 0.633 121.072 120.570 -0.218 0.000 2.208 29 I HA -0.194 3.973 4.170 -0.004 0.000 0.245 29 I C 2.877 179.017 176.117 0.040 0.000 1.097 29 I CA 1.652 62.848 61.300 -0.173 0.000 1.363 29 I CB -0.646 37.126 38.000 -0.381 0.000 1.051 29 I HN 0.475 nan 8.210 nan 0.000 0.413 30 A N 0.604 123.362 122.820 -0.104 0.000 1.883 30 A HA -0.259 4.058 4.320 -0.004 0.000 0.217 30 A C 1.960 179.532 177.584 -0.020 0.000 1.186 30 A CA 2.236 54.238 52.037 -0.059 0.000 0.624 30 A CB -0.643 18.257 19.000 -0.167 0.000 0.822 30 A HN 0.351 nan 8.150 nan 0.000 0.444 31 D N 0.205 120.559 120.400 -0.076 0.000 2.097 31 D HA -0.117 4.521 4.640 -0.004 0.000 0.195 31 D C 1.382 177.669 176.300 -0.021 0.000 0.989 31 D CA 1.469 55.440 54.000 -0.047 0.000 0.827 31 D CB -0.467 40.294 40.800 -0.064 0.000 0.966 31 D HN 0.386 nan 8.370 nan 0.000 0.456 32 D N -0.616 119.781 120.400 -0.005 0.000 2.178 32 D HA -0.136 4.502 4.640 -0.004 0.000 0.201 32 D C 1.358 177.530 176.300 -0.214 0.000 0.980 32 D CA 0.839 54.786 54.000 -0.088 0.000 0.842 32 D CB -0.233 40.534 40.800 -0.055 0.000 0.948 32 D HN 0.384 nan 8.370 nan 0.000 0.472 33 Y N 0.268 120.527 120.300 -0.068 0.000 2.458 33 Y HA -0.019 4.529 4.550 -0.003 0.000 0.256 33 Y C 2.050 177.897 175.900 -0.087 0.000 1.159 33 Y CA -0.092 57.941 58.100 -0.112 0.000 1.261 33 Y CB 0.052 38.430 38.460 -0.135 0.000 1.119 33 Y HN -0.106 nan 8.280 nan 0.000 0.524 34 K N -1.338 119.097 120.400 0.059 0.000 2.113 34 K HA -0.099 4.219 4.320 -0.004 0.000 0.208 34 K C 1.895 178.510 176.600 0.024 0.000 1.047 34 K CA 1.370 57.679 56.287 0.037 0.000 0.928 34 K CB -1.537 30.975 32.500 0.020 0.000 0.716 34 K HN 0.441 nan 8.250 nan 0.000 0.446 35 G N -0.018 108.782 108.800 0.000 0.000 3.189 35 G HA2 0.073 4.030 3.960 -0.004 0.000 0.225 35 G HA3 0.073 4.030 3.960 -0.004 0.000 0.225 35 G C 1.114 176.016 174.900 0.004 0.000 1.159 35 G CA -0.390 44.711 45.100 0.001 0.000 0.763 35 G HN 0.292 nan 8.290 nan 0.000 0.549 36 K N 0.712 121.108 120.400 -0.006 0.000 2.525 36 K HA 0.098 4.416 4.320 -0.004 0.000 0.192 36 K C 1.629 178.288 176.600 0.097 0.000 1.029 36 K CA 0.449 56.726 56.287 -0.017 0.000 1.029 36 K CB -0.004 32.362 32.500 -0.223 0.000 0.814 36 K HN 0.364 nan 8.250 nan 0.000 0.503 37 G N 1.682 110.534 108.800 0.086 0.000 2.160 37 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.244 37 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.244 37 G C 0.010 174.983 174.900 0.123 0.000 1.022 37 G CA -0.057 45.104 45.100 0.103 0.000 0.741 37 G HN 0.224 nan 8.290 nan 0.000 0.508 38 L N -0.444 120.846 121.223 0.111 0.000 2.439 38 L HA 0.694 5.031 4.340 -0.004 0.000 0.269 38 L C 0.943 177.854 176.870 0.068 0.000 1.179 38 L CA 0.414 55.313 54.840 0.099 0.000 0.828 38 L CB 0.607 42.695 42.059 0.048 0.000 1.106 38 L HN 0.630 nan 8.230 nan 0.000 0.467 39 R N 2.948 123.485 120.500 0.061 0.000 2.594 39 R HA 0.569 4.907 4.340 -0.004 0.000 0.265 39 R C -3.018 173.313 176.300 0.052 0.000 1.070 39 R CA -1.575 54.558 56.100 0.055 0.000 0.909 39 R CB 0.443 30.781 30.300 0.063 0.000 1.243 39 R HN 0.350 nan 8.270 nan 0.000 0.455 40 P HA 0.122 nan 4.420 nan 0.000 0.265 40 P C 0.114 177.510 177.300 0.160 0.000 1.187 40 P CA 1.156 64.303 63.100 0.078 0.000 0.766 40 P CB 0.208 31.950 31.700 0.070 0.000 0.820 41 Y N 2.149 122.437 120.300 -0.019 0.000 2.740 41 Y HA -0.402 4.145 4.550 -0.004 0.000 0.482 41 Y C 1.600 177.500 175.900 -0.000 0.000 1.156 41 Y CA 2.615 60.703 58.100 -0.019 0.000 2.839 41 Y CB -2.004 36.448 38.460 -0.013 0.000 0.979 41 Y HN 0.149 nan 8.280 nan 0.000 0.561 42 V N 0.784 120.633 119.914 -0.108 0.000 2.407 42 V HA 0.041 4.159 4.120 -0.004 0.000 0.245 42 V C 0.892 176.986 176.094 0.001 0.000 1.041 42 V CA 2.655 64.876 62.300 -0.131 0.000 1.040 42 V CB -0.268 31.569 31.823 0.023 0.000 0.671 42 V HN 0.627 nan 8.190 nan 0.000 0.455 43 N N 0.361 119.084 118.700 0.037 0.000 2.687 43 N HA 0.343 5.080 4.740 -0.004 0.000 0.275 43 N C -2.923 172.613 175.510 0.044 0.000 1.789 43 N CA -1.445 51.677 53.050 0.120 0.000 0.806 43 N CB 1.369 39.944 38.487 0.147 0.000 1.256 43 N HN 0.339 nan 8.380 nan 0.000 0.500 44 P HA 0.151 nan 4.420 nan 0.000 0.276 44 P C -0.441 176.786 177.300 -0.121 0.000 1.252 44 P CA -0.712 62.331 63.100 -0.095 0.000 0.802 44 P CB 1.317 32.941 31.700 -0.127 0.000 1.035 45 L N 2.390 123.531 121.223 -0.138 0.000 2.361 45 L HA 0.146 4.484 4.340 -0.004 0.000 0.278 45 L C -0.549 176.203 176.870 -0.197 0.000 1.113 45 L CA -0.158 54.567 54.840 -0.192 0.000 0.849 45 L CB 0.116 41.972 42.059 -0.339 0.000 1.155 45 L HN 0.036 nan 8.230 nan 0.000 0.452 46 V N 7.249 127.053 119.914 -0.184 0.000 2.385 46 V HA 0.243 4.361 4.120 -0.004 0.000 0.269 46 V C 0.316 176.284 176.094 -0.210 0.000 1.043 46 V CA -0.468 61.708 62.300 -0.208 0.000 0.906 46 V CB 0.751 32.444 31.823 -0.216 0.000 0.995 46 V HN 0.560 nan 8.190 nan 0.000 0.467 47 L N 6.587 127.668 121.223 -0.237 0.000 2.257 47 L HA 0.519 4.857 4.340 -0.004 0.000 0.290 47 L C -0.204 176.483 176.870 -0.305 0.000 1.044 47 L CA -0.210 54.480 54.840 -0.250 0.000 0.810 47 L CB 1.023 42.921 42.059 -0.268 0.000 1.193 47 L HN 0.495 nan 8.230 nan 0.000 0.425 48 I N 2.758 123.164 120.570 -0.274 0.000 2.287 48 I HA 0.089 4.257 4.170 -0.004 0.000 0.290 48 I C 0.576 176.568 176.117 -0.208 0.000 1.069 48 I CA 0.106 61.225 61.300 -0.302 0.000 1.237 48 I CB 1.315 39.075 38.000 -0.400 0.000 1.418 48 I HN 0.543 nan 8.210 nan 0.000 0.481 49 S N 6.117 121.660 115.700 -0.260 0.000 2.465 49 S HA 0.319 4.787 4.470 -0.004 0.000 0.279 49 S C -0.162 174.463 174.600 0.042 0.000 1.201 49 S CA -0.604 57.526 58.200 -0.117 0.000 1.053 49 S CB 0.535 63.611 63.200 -0.207 0.000 0.953 49 S HN 0.332 nan 8.310 nan 0.000 0.488 50 V N 7.943 127.915 119.914 0.097 0.000 2.389 50 V HA 0.249 4.367 4.120 -0.004 0.000 0.264 50 V C 0.495 176.689 176.094 0.167 0.000 1.049 50 V CA -0.440 61.939 62.300 0.131 0.000 0.932 50 V CB 0.078 31.975 31.823 0.124 0.000 1.011 50 V HN 0.783 nan 8.190 nan 0.000 0.475 51 L N 4.703 126.030 121.223 0.173 0.000 2.464 51 L HA 0.293 4.631 4.340 -0.004 0.000 0.264 51 L C 1.467 178.408 176.870 0.118 0.000 1.199 51 L CA -0.097 54.842 54.840 0.166 0.000 0.818 51 L CB 0.486 42.620 42.059 0.126 0.000 1.102 51 L HN 0.597 nan 8.230 nan 0.000 0.473 52 K N 1.367 121.832 120.400 0.109 0.000 2.202 52 K HA 0.023 4.340 4.320 -0.004 0.000 0.201 52 K C 1.944 178.727 176.600 0.306 0.000 1.051 52 K CA 0.838 57.200 56.287 0.125 0.000 0.977 52 K CB -0.133 32.386 32.500 0.031 0.000 0.792 52 K HN 0.919 nan 8.250 nan 0.000 0.469 53 G N 1.841 110.797 108.800 0.259 0.000 2.507 53 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.221 53 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.221 53 G C 1.482 176.549 174.900 0.278 0.000 1.119 53 G CA 1.626 46.897 45.100 0.285 0.000 0.751 53 G HN 0.427 nan 8.290 nan 0.000 0.574 54 S N 0.710 116.579 115.700 0.281 0.000 2.603 54 S HA 0.080 4.548 4.470 -0.004 0.000 0.220 54 S C 1.950 176.690 174.600 0.234 0.000 0.967 54 S CA 0.766 59.129 58.200 0.271 0.000 0.920 54 S CB -0.528 62.825 63.200 0.255 0.000 0.773 54 S HN 0.601 nan 8.310 nan 0.000 0.529 55 F N 1.537 121.572 119.950 0.142 0.000 2.120 55 F HA -0.027 4.498 4.527 -0.004 0.000 0.300 55 F C 2.150 177.993 175.800 0.072 0.000 1.095 55 F CA 1.437 59.511 58.000 0.124 0.000 1.249 55 F CB -0.686 38.346 39.000 0.055 0.000 0.995 55 F HN 0.294 nan 8.300 nan 0.000 0.480 56 M N -0.689 118.295 119.600 -1.026 0.000 2.098 56 M HA -0.075 4.402 4.480 -0.004 0.000 0.262 56 M C 2.252 178.352 176.300 -0.334 0.000 1.072 56 M CA 1.722 56.493 55.300 -0.882 0.000 1.133 56 M CB -0.496 31.352 32.600 -1.254 0.000 1.344 56 M HN 0.288 nan 8.290 nan 0.000 0.414 57 F N 1.052 120.828 119.950 -0.290 0.000 2.126 57 F HA -0.207 4.317 4.527 -0.004 0.000 0.299 57 F C 2.073 177.896 175.800 0.038 0.000 1.096 57 F CA 2.134 60.179 58.000 0.076 0.000 1.255 57 F CB -1.186 37.908 39.000 0.156 0.000 0.997 57 F HN 0.145 nan 8.300 nan 0.000 0.479 58 T N 0.846 115.334 114.554 -0.111 0.000 2.746 58 T HA -0.143 4.204 4.350 -0.004 0.000 0.267 58 T C 2.260 176.906 174.700 -0.091 0.000 1.039 58 T CA 1.556 63.537 62.100 -0.199 0.000 1.142 58 T CB -0.869 67.975 68.868 -0.040 0.000 0.866 58 T HN 0.361 nan 8.240 nan 0.000 0.444 59 A N 1.895 124.709 122.820 -0.010 0.000 1.902 59 A HA -0.146 4.172 4.320 -0.004 0.000 0.217 59 A C 2.085 179.673 177.584 0.007 0.000 1.181 59 A CA 1.776 53.822 52.037 0.016 0.000 0.623 59 A CB -0.535 18.474 19.000 0.015 0.000 0.818 59 A HN 0.355 nan 8.150 nan 0.000 0.443 60 D N -0.741 119.679 120.400 0.033 0.000 2.162 60 D HA -0.046 4.592 4.640 -0.004 0.000 0.203 60 D C 1.824 178.154 176.300 0.050 0.000 0.967 60 D CA 0.866 54.919 54.000 0.087 0.000 0.840 60 D CB -0.335 40.600 40.800 0.224 0.000 0.972 60 D HN 0.345 nan 8.370 nan 0.000 0.482 61 L N 1.269 122.471 121.223 -0.036 0.000 2.027 61 L HA -0.131 4.207 4.340 -0.004 0.000 0.206 61 L C 2.487 179.295 176.870 -0.103 0.000 1.074 61 L CA 1.626 56.390 54.840 -0.126 0.000 0.745 61 L CB -0.724 41.053 42.059 -0.470 0.000 0.898 61 L HN 0.275 nan 8.230 nan 0.000 0.433 62 C N -0.659 118.572 119.300 -0.115 0.000 2.422 62 C HA -0.098 4.360 4.460 -0.004 0.000 0.279 62 C C 2.646 177.610 174.990 -0.043 0.000 1.305 62 C CA 0.748 59.715 59.018 -0.086 0.000 1.757 62 C CB -1.443 26.250 27.740 -0.078 0.000 1.962 62 C HN 0.536 nan 8.230 nan 0.000 0.499 63 R N 1.364 121.850 120.500 -0.023 0.000 2.092 63 R HA 0.026 4.364 4.340 -0.004 0.000 0.231 63 R C 2.659 178.946 176.300 -0.022 0.000 1.119 63 R CA 1.535 57.625 56.100 -0.017 0.000 0.970 63 R CB -0.497 29.801 30.300 -0.003 0.000 0.864 63 R HN 0.662 nan 8.270 nan 0.000 0.440 64 A N 1.048 123.872 122.820 0.006 0.000 1.930 64 A HA -0.093 4.224 4.320 -0.004 0.000 0.217 64 A C 2.117 179.757 177.584 0.094 0.000 1.175 64 A CA 1.024 53.084 52.037 0.038 0.000 0.627 64 A CB -0.389 18.674 19.000 0.106 0.000 0.815 64 A HN 0.169 nan 8.150 nan 0.000 0.443 65 L N -1.177 120.088 121.223 0.070 0.000 2.093 65 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 65 L C 2.765 179.669 176.870 0.057 0.000 1.085 65 L CA 1.132 56.029 54.840 0.094 0.000 0.755 65 L CB -0.584 41.463 42.059 -0.020 0.000 0.904 65 L HN 0.636 nan 8.230 nan 0.000 0.435 66 C N 0.460 119.754 119.300 -0.009 0.000 2.425 66 C HA -0.184 4.274 4.460 -0.004 0.000 0.277 66 C C 2.420 177.362 174.990 -0.079 0.000 1.280 66 C CA 1.049 60.047 59.018 -0.033 0.000 1.744 66 C CB -0.754 26.963 27.740 -0.038 0.000 1.989 66 C HN 0.531 nan 8.230 nan 0.000 0.491 67 D N 0.071 120.371 120.400 -0.166 0.000 2.190 67 D HA -0.115 4.522 4.640 -0.004 0.000 0.200 67 D C 1.321 177.333 176.300 -0.481 0.000 0.992 67 D CA 1.440 55.222 54.000 -0.364 0.000 0.854 67 D CB -0.429 40.028 40.800 -0.572 0.000 0.936 67 D HN 0.532 nan 8.370 nan 0.000 0.462 68 F N 0.422 120.360 119.950 -0.021 0.000 2.660 68 F HA 0.178 4.703 4.527 -0.004 0.000 0.302 68 F C 0.548 176.337 175.800 -0.019 0.000 1.103 68 F CA -0.338 57.651 58.000 -0.018 0.000 1.340 68 F CB -0.354 38.633 39.000 -0.022 0.000 1.048 68 F HN -0.186 nan 8.300 nan 0.000 0.551 69 N N -0.002 118.737 118.700 0.067 0.000 2.735 69 N HA -0.164 4.573 4.740 -0.004 0.000 0.248 69 N C -0.721 174.816 175.510 0.045 0.000 1.083 69 N CA 0.411 53.486 53.050 0.042 0.000 0.703 69 N CB -1.645 36.866 38.487 0.040 0.000 1.005 69 N HN 0.060 nan 8.380 nan 0.000 0.550 70 V N 2.126 122.067 119.914 0.045 0.000 2.364 70 V HA 0.275 4.392 4.120 -0.004 0.000 0.272 70 V C -1.469 174.608 176.094 -0.028 0.000 1.036 70 V CA -1.160 61.142 62.300 0.003 0.000 0.880 70 V CB 1.433 33.243 31.823 -0.022 0.000 0.991 70 V HN 0.034 nan 8.190 nan 0.000 0.460 71 P HA 0.279 nan 4.420 nan 0.000 0.276 71 P C -0.740 176.518 177.300 -0.071 0.000 1.235 71 P CA 0.126 63.206 63.100 -0.033 0.000 0.772 71 P CB 1.513 33.206 31.700 -0.011 0.000 0.871 72 V N 1.197 121.066 119.914 -0.074 0.000 2.962 72 V HA 0.710 4.828 4.120 -0.004 0.000 0.313 72 V C -0.491 175.545 176.094 -0.097 0.000 1.099 72 V CA -1.236 60.998 62.300 -0.110 0.000 0.971 72 V CB 2.569 34.317 31.823 -0.125 0.000 1.028 72 V HN 0.571 nan 8.190 nan 0.000 0.430 73 R N 2.839 123.262 120.500 -0.129 0.000 2.534 73 R HA 0.755 5.093 4.340 -0.004 0.000 0.301 73 R C -1.416 174.795 176.300 -0.147 0.000 0.961 73 R CA -0.848 55.189 56.100 -0.104 0.000 0.871 73 R CB 1.911 32.144 30.300 -0.112 0.000 1.170 73 R HN 0.838 nan 8.270 nan 0.000 0.446 74 M N 2.994 122.517 119.600 -0.128 0.000 2.180 74 M HA 0.335 4.812 4.480 -0.004 0.000 0.350 74 M C -0.717 175.378 176.300 -0.343 0.000 1.125 74 M CA 0.015 55.138 55.300 -0.295 0.000 1.031 74 M CB 1.736 34.184 32.600 -0.254 0.000 1.623 74 M HN 0.403 nan 8.290 nan 0.000 0.451 75 E N 2.659 122.540 120.200 -0.532 0.000 2.238 75 E HA 0.537 4.885 4.350 -0.004 0.000 0.267 75 E C -1.509 174.715 176.600 -0.626 0.000 0.887 75 E CA -0.340 55.810 56.400 -0.416 0.000 0.769 75 E CB 2.139 31.632 29.700 -0.345 0.000 1.187 75 E HN 0.435 nan 8.360 nan 0.000 0.416 76 F N 2.264 122.185 119.950 -0.049 0.000 2.518 76 F HA 0.454 4.979 4.527 -0.002 0.000 0.323 76 F C 0.418 176.216 175.800 -0.004 0.000 1.129 76 F CA -0.947 57.045 58.000 -0.013 0.000 0.920 76 F CB 1.151 40.152 39.000 0.003 0.000 1.160 76 F HN 0.286 nan 8.300 nan 0.000 0.440 77 I N 0.375 121.039 120.570 0.157 0.000 2.693 77 I HA 0.809 4.977 4.170 -0.004 0.000 0.303 77 I C -1.221 174.972 176.117 0.127 0.000 1.025 77 I CA -0.694 60.684 61.300 0.131 0.000 1.086 77 I CB 2.057 40.142 38.000 0.141 0.000 1.268 77 I HN 0.632 nan 8.210 nan 0.000 0.440 78 C N 6.382 125.739 119.300 0.095 0.000 2.431 78 C HA 0.844 5.302 4.460 -0.004 0.000 0.321 78 C C -0.173 174.844 174.990 0.045 0.000 1.202 78 C CA -0.170 58.887 59.018 0.064 0.000 1.398 78 C CB 0.515 28.278 27.740 0.038 0.000 2.047 78 C HN 0.810 nan 8.230 nan 0.000 0.465 79 V N 4.082 124.016 119.914 0.032 0.000 3.046 79 V HA 1.014 5.132 4.120 -0.004 0.000 0.316 79 V C -0.382 175.684 176.094 -0.046 0.000 1.104 79 V CA -0.248 62.052 62.300 -0.001 0.000 1.006 79 V CB 1.863 33.702 31.823 0.026 0.000 1.058 79 V HN 1.115 nan 8.190 nan 0.000 0.440 80 S N 0.917 116.549 115.700 -0.113 0.000 2.541 80 S HA 0.753 5.221 4.470 -0.004 0.000 0.280 80 S C -0.303 174.145 174.600 -0.253 0.000 1.112 80 S CA -0.058 58.053 58.200 -0.149 0.000 0.925 80 S CB 1.400 64.513 63.200 -0.145 0.000 1.067 80 S HN 1.981 nan 8.310 nan 0.000 0.479 81 S N 1.565 117.150 115.700 -0.191 0.000 2.617 81 S HA 0.583 5.051 4.470 -0.004 0.000 0.269 81 S C -0.668 173.779 174.600 -0.256 0.000 1.292 81 S CA -0.547 57.535 58.200 -0.197 0.000 1.010 81 S CB -0.216 62.944 63.200 -0.066 0.000 0.944 81 S HN 0.651 nan 8.310 nan 0.000 0.536 82 Y N 0.871 121.139 120.300 -0.053 0.000 2.300 82 Y HA 0.483 5.031 4.550 -0.003 0.000 0.328 82 Y C 1.713 177.596 175.900 -0.028 0.000 1.270 82 Y CA 0.497 58.572 58.100 -0.042 0.000 1.352 82 Y CB 0.010 38.439 38.460 -0.052 0.000 1.286 82 Y HN 1.078 nan 8.280 nan 0.000 0.536 83 G N 1.186 110.079 108.800 0.156 0.000 2.939 83 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.257 83 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.257 83 G C -0.199 174.745 174.900 0.074 0.000 1.259 83 G CA -0.553 44.596 45.100 0.082 0.000 0.928 83 G HN 0.724 nan 8.290 nan 0.000 0.615 84 E N -0.005 120.223 120.200 0.047 0.000 2.351 84 E HA 0.318 4.665 4.350 -0.004 0.000 0.266 84 E C 0.905 177.522 176.600 0.029 0.000 1.031 84 E CA 0.358 56.780 56.400 0.037 0.000 0.911 84 E CB -0.027 29.690 29.700 0.029 0.000 0.986 84 E HN 1.616 nan 8.360 nan 0.000 0.446 85 G N 4.173 112.988 108.800 0.025 0.000 2.176 85 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.252 85 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.252 85 G C 0.500 175.398 174.900 -0.004 0.000 1.024 85 G CA 0.375 45.482 45.100 0.011 0.000 0.755 85 G HN 0.585 nan 8.290 nan 0.000 0.507 86 L N -0.790 120.431 121.223 -0.005 0.000 2.416 86 L HA 0.275 4.613 4.340 -0.004 0.000 0.216 86 L C 1.450 178.256 176.870 -0.105 0.000 1.098 86 L CA 1.405 56.208 54.840 -0.061 0.000 0.840 86 L CB 0.524 42.539 42.059 -0.072 0.000 0.981 86 L HN 0.402 nan 8.230 nan 0.000 0.462 87 T N -1.681 112.840 114.554 -0.056 0.000 2.909 87 T HA 0.360 4.708 4.350 -0.004 0.000 0.299 87 T C 0.091 174.779 174.700 -0.020 0.000 1.073 87 T CA -0.353 61.710 62.100 -0.062 0.000 0.999 87 T CB 1.693 70.525 68.868 -0.061 0.000 1.098 87 T HN 0.039 nan 8.240 nan 0.000 0.477 88 S N 1.153 116.843 115.700 -0.017 0.000 2.941 88 S HA 0.263 4.731 4.470 -0.004 0.000 0.251 88 S C 0.656 175.264 174.600 0.014 0.000 1.029 88 S CA 0.053 58.253 58.200 0.001 0.000 1.062 88 S CB -0.196 63.003 63.200 -0.001 0.000 0.977 88 S HN 0.794 nan 8.310 nan 0.000 0.552 89 S N -0.451 115.260 115.700 0.017 0.000 2.960 89 S HA 0.570 5.038 4.470 -0.004 0.000 0.256 89 S C 1.290 175.933 174.600 0.071 0.000 1.017 89 S CA 0.084 58.315 58.200 0.051 0.000 1.144 89 S CB 0.032 63.267 63.200 0.058 0.000 1.109 89 S HN 1.487 nan 8.310 nan 0.000 0.638 90 G N 1.645 110.460 108.800 0.025 0.000 2.155 90 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.257 90 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.257 90 G C -0.101 174.703 174.900 -0.159 0.000 0.983 90 G CA 0.253 45.355 45.100 0.002 0.000 0.676 90 G HN 0.643 nan 8.290 nan 0.000 0.528 91 Q N -0.370 119.280 119.800 -0.251 0.000 2.349 91 Q HA 0.429 4.766 4.340 -0.004 0.000 0.287 91 Q C 0.641 176.441 176.000 -0.334 0.000 1.044 91 Q CA 0.761 56.183 55.803 -0.635 0.000 0.918 91 Q CB 1.388 29.970 28.738 -0.260 0.000 1.242 91 Q HN 1.018 nan 8.270 nan 0.000 0.405 92 V N -0.807 118.771 119.914 -0.560 0.000 3.130 92 V HA 0.586 4.704 4.120 -0.004 0.000 0.310 92 V C -0.708 175.231 176.094 -0.259 0.000 1.158 92 V CA -1.378 60.733 62.300 -0.315 0.000 1.029 92 V CB 2.164 33.864 31.823 -0.204 0.000 1.057 92 V HN 0.683 nan 8.190 nan 0.000 0.436 93 R N 2.057 122.322 120.500 -0.391 0.000 2.357 93 R HA 0.537 4.874 4.340 -0.004 0.000 0.296 93 R C -0.738 175.512 176.300 -0.083 0.000 1.052 93 R CA -0.734 55.227 56.100 -0.233 0.000 0.988 93 R CB 1.254 31.347 30.300 -0.345 0.000 1.025 93 R HN 0.653 nan 8.270 nan 0.000 0.469 94 M N 5.344 124.944 119.600 -0.001 0.000 2.135 94 M HA 0.112 4.589 4.480 -0.004 0.000 0.345 94 M C 0.978 177.285 176.300 0.012 0.000 1.340 94 M CA 0.136 55.454 55.300 0.030 0.000 1.162 94 M CB 0.696 33.330 32.600 0.056 0.000 1.570 94 M HN 0.569 nan 8.290 nan 0.000 0.454 95 L N 2.802 124.029 121.223 0.006 0.000 2.307 95 L HA 0.161 4.499 4.340 -0.004 0.000 0.211 95 L C 0.254 177.136 176.870 0.020 0.000 1.099 95 L CA 0.437 55.278 54.840 0.002 0.000 0.816 95 L CB 0.135 42.187 42.059 -0.012 0.000 0.952 95 L HN 0.489 nan 8.230 nan 0.000 0.455 96 L N -0.384 120.862 121.223 0.039 0.000 2.580 96 L HA 0.472 4.809 4.340 -0.004 0.000 0.266 96 L C -1.233 175.681 176.870 0.073 0.000 0.955 96 L CA -0.240 54.630 54.840 0.050 0.000 0.886 96 L CB 1.597 43.687 42.059 0.050 0.000 1.263 96 L HN -0.201 nan 8.230 nan 0.000 0.406 97 D N 1.083 121.525 120.400 0.069 0.000 2.549 97 D HA 0.471 5.108 4.640 -0.004 0.000 0.270 97 D C -0.468 175.863 176.300 0.052 0.000 1.181 97 D CA 0.110 54.167 54.000 0.094 0.000 1.070 97 D CB 1.891 42.746 40.800 0.092 0.000 1.154 97 D HN 0.648 nan 8.370 nan 0.000 0.602 98 T N -0.280 114.297 114.554 0.037 0.000 2.940 98 T HA 0.141 4.488 4.350 -0.004 0.000 0.309 98 T C 1.124 175.745 174.700 -0.131 0.000 1.056 98 T CA -0.358 61.679 62.100 -0.104 0.000 1.137 98 T CB 0.768 69.548 68.868 -0.147 0.000 0.976 98 T HN 0.227 nan 8.240 nan 0.000 0.547 99 R N 1.192 121.524 120.500 -0.280 0.000 2.200 99 R HA 0.076 4.413 4.340 -0.004 0.000 0.208 99 R C 0.487 176.800 176.300 0.022 0.000 1.033 99 R CA 0.794 56.831 56.100 -0.105 0.000 1.000 99 R CB -0.417 29.927 30.300 0.073 0.000 0.906 99 R HN 0.813 nan 8.270 nan 0.000 0.462 100 H N -2.125 116.948 119.070 0.005 0.000 2.797 100 H HA 0.295 4.848 4.556 -0.004 0.000 0.372 100 H C -0.506 174.829 175.328 0.010 0.000 1.168 100 H CA -1.314 54.735 56.048 0.001 0.000 1.163 100 H CB 0.865 30.614 29.762 -0.021 0.000 1.778 100 H HN -0.204 nan 8.280 nan 0.000 0.551 101 S N 0.390 116.157 115.700 0.112 0.000 2.572 101 S HA 0.120 4.588 4.470 -0.004 0.000 0.279 101 S C 1.428 176.093 174.600 0.109 0.000 1.341 101 S CA -0.530 57.716 58.200 0.077 0.000 1.043 101 S CB -0.210 63.027 63.200 0.060 0.000 0.887 101 S HN 0.626 nan 8.310 nan 0.000 0.516 102 I N 0.988 121.600 120.570 0.070 0.000 3.956 102 I HA 0.411 4.578 4.170 -0.004 0.000 0.333 102 I C 0.642 176.785 176.117 0.043 0.000 1.302 102 I CA -0.379 60.975 61.300 0.090 0.000 1.122 102 I CB -0.166 37.828 38.000 -0.011 0.000 1.013 102 I HN 0.583 nan 8.210 nan 0.000 0.405 103 E N 2.456 122.643 120.200 -0.020 0.000 2.465 103 E HA 0.180 4.528 4.350 -0.004 0.000 0.260 103 E C 1.342 177.800 176.600 -0.237 0.000 0.980 103 E CA 1.092 57.427 56.400 -0.108 0.000 0.927 103 E CB 0.281 29.927 29.700 -0.090 0.000 0.934 103 E HN 0.568 nan 8.360 nan 0.000 0.459 104 G N 3.605 112.256 108.800 -0.249 0.000 2.184 104 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.264 104 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.264 104 G C -0.087 174.558 174.900 -0.426 0.000 0.975 104 G CA 0.669 45.568 45.100 -0.335 0.000 0.642 104 G HN 0.775 nan 8.290 nan 0.000 0.536 105 H N -0.365 118.585 119.070 -0.199 0.000 2.544 105 H HA 0.624 5.178 4.556 -0.004 0.000 0.342 105 H C 0.007 175.169 175.328 -0.277 0.000 1.185 105 H CA -0.920 54.999 56.048 -0.215 0.000 1.264 105 H CB 0.843 30.531 29.762 -0.122 0.000 1.607 105 H HN 0.255 nan 8.280 nan 0.000 0.550 106 H N 1.220 120.379 119.070 0.149 0.000 2.604 106 H HA 0.230 4.783 4.556 -0.004 0.000 0.306 106 H C -0.653 174.691 175.328 0.026 0.000 1.075 106 H CA -0.205 55.914 56.048 0.117 0.000 1.357 106 H CB 0.652 30.519 29.762 0.175 0.000 1.426 106 H HN 0.164 nan 8.280 nan 0.000 0.470 107 V N 5.019 125.010 119.914 0.128 0.000 2.628 107 V HA 0.250 4.367 4.120 -0.004 0.000 0.306 107 V C -0.356 175.777 176.094 0.064 0.000 1.045 107 V CA -0.855 61.454 62.300 0.015 0.000 0.905 107 V CB 2.485 34.275 31.823 -0.055 0.000 0.997 107 V HN 0.415 nan 8.190 nan 0.000 0.436 108 L N 5.216 126.432 121.223 -0.012 0.000 2.404 108 L HA 0.621 4.959 4.340 -0.004 0.000 0.272 108 L C -0.641 176.225 176.870 -0.008 0.000 0.980 108 L CA 0.076 54.945 54.840 0.048 0.000 0.836 108 L CB 1.397 43.457 42.059 0.002 0.000 1.238 108 L HN 0.548 nan 8.230 nan 0.000 0.408 109 I N 5.288 125.898 120.570 0.066 0.000 2.441 109 I HA 0.320 4.487 4.170 -0.004 0.000 0.287 109 I C -0.432 175.736 176.117 0.084 0.000 1.049 109 I CA -0.559 60.767 61.300 0.043 0.000 1.381 109 I CB 1.295 39.370 38.000 0.126 0.000 1.409 109 I HN 0.255 nan 8.210 nan 0.000 0.523 110 V N 6.467 126.403 119.914 0.037 0.000 2.357 110 V HA 0.409 4.526 4.120 -0.004 0.000 0.284 110 V C -0.018 176.171 176.094 0.158 0.000 1.018 110 V CA -0.578 61.768 62.300 0.077 0.000 0.841 110 V CB 1.338 33.108 31.823 -0.088 0.000 0.991 110 V HN 0.657 nan 8.190 nan 0.000 0.437 111 E N 2.447 122.799 120.200 0.252 0.000 2.312 111 E HA 0.290 4.637 4.350 -0.004 0.000 0.267 111 E C -0.276 176.478 176.600 0.257 0.000 0.894 111 E CA -0.453 56.078 56.400 0.217 0.000 0.773 111 E CB 2.607 32.388 29.700 0.136 0.000 1.241 111 E HN 0.823 nan 8.360 nan 0.000 0.432 112 D N 1.360 121.872 120.400 0.186 0.000 2.213 112 D HA 0.039 4.677 4.640 -0.004 0.000 0.205 112 D C 0.957 177.273 176.300 0.027 0.000 0.961 112 D CA 0.578 54.645 54.000 0.113 0.000 0.853 112 D CB 1.042 41.922 40.800 0.133 0.000 0.967 112 D HN 0.308 nan 8.370 nan 0.000 0.496 113 I N -0.459 120.136 120.570 0.042 0.000 2.775 113 I HA 0.321 4.489 4.170 -0.004 0.000 0.295 113 I C -2.067 174.058 176.117 0.013 0.000 1.287 113 I CA -1.153 60.154 61.300 0.010 0.000 1.029 113 I CB 2.594 40.592 38.000 -0.004 0.000 1.282 113 I HN -0.193 nan 8.210 nan 0.000 0.426 114 V N 6.816 126.736 119.914 0.010 0.000 2.407 114 V HA 0.506 4.623 4.120 -0.004 0.000 0.291 114 V C -0.740 175.357 176.094 0.005 0.000 1.018 114 V CA 0.106 62.409 62.300 0.004 0.000 0.842 114 V CB 1.449 33.291 31.823 0.032 0.000 0.996 114 V HN 0.980 nan 8.190 nan 0.000 0.426 115 D N 3.191 123.585 120.400 -0.009 0.000 3.106 115 D HA 0.064 4.701 4.640 -0.004 0.000 0.216 115 D C 1.655 177.957 176.300 0.002 0.000 1.540 115 D CA 1.122 55.117 54.000 -0.008 0.000 1.389 115 D CB -0.088 40.692 40.800 -0.033 0.000 1.080 115 D HN 0.530 nan 8.370 nan 0.000 0.270 116 T N -2.175 112.375 114.554 -0.005 0.000 2.951 116 T HA 0.254 4.601 4.350 -0.004 0.000 0.268 116 T C 1.689 176.398 174.700 0.014 0.000 1.073 116 T CA 1.669 63.774 62.100 0.007 0.000 1.134 116 T CB -0.432 68.439 68.868 0.005 0.000 0.884 116 T HN 0.944 nan 8.240 nan 0.000 0.479 117 A N 0.333 123.143 122.820 -0.016 0.000 3.153 117 A HA -0.181 4.136 4.320 -0.004 0.000 0.265 117 A C 1.492 179.034 177.584 -0.069 0.000 1.212 117 A CA 1.243 53.233 52.037 -0.078 0.000 1.018 117 A CB -2.651 16.352 19.000 0.004 0.000 1.130 117 A HN 0.582 nan 8.150 nan 0.000 0.873 118 L N -1.356 119.862 121.223 -0.008 0.000 2.012 118 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 118 L C 2.740 179.639 176.870 0.049 0.000 1.073 118 L CA 2.295 57.154 54.840 0.031 0.000 0.748 118 L CB -0.737 41.340 42.059 0.030 0.000 0.891 118 L HN 0.582 nan 8.230 nan 0.000 0.431 119 T N -0.107 114.459 114.554 0.020 0.000 2.770 119 T HA -0.140 4.208 4.350 -0.004 0.000 0.263 119 T C 1.812 176.547 174.700 0.058 0.000 1.039 119 T CA 1.018 63.155 62.100 0.061 0.000 1.142 119 T CB -0.237 68.651 68.868 0.034 0.000 0.868 119 T HN 0.087 nan 8.240 nan 0.000 0.435 120 L N 2.335 123.500 121.223 -0.096 0.000 2.083 120 L HA -0.034 4.304 4.340 -0.004 0.000 0.209 120 L C 2.117 178.779 176.870 -0.346 0.000 1.083 120 L CA 1.647 56.335 54.840 -0.253 0.000 0.752 120 L CB -0.907 40.855 42.059 -0.496 0.000 0.899 120 L HN 0.272 nan 8.230 nan 0.000 0.433 121 N N -1.534 116.964 118.700 -0.337 0.000 2.120 121 N HA -0.297 4.441 4.740 -0.004 0.000 0.188 121 N C 2.144 177.799 175.510 0.243 0.000 1.024 121 N CA 1.574 54.608 53.050 -0.028 0.000 0.852 121 N CB -0.266 38.323 38.487 0.169 0.000 1.003 121 N HN 0.528 nan 8.380 nan 0.000 0.424 122 Y N 1.728 122.103 120.300 0.125 0.000 2.145 122 Y HA -0.096 4.452 4.550 -0.004 0.000 0.286 122 Y C 2.286 178.257 175.900 0.118 0.000 1.145 122 Y CA 1.386 59.578 58.100 0.154 0.000 1.148 122 Y CB -0.412 38.101 38.460 0.088 0.000 0.981 122 Y HN 0.029 nan 8.280 nan 0.000 0.507 123 L N -1.121 120.164 121.223 0.104 0.000 2.046 123 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 123 L C 2.344 179.251 176.870 0.062 0.000 1.077 123 L CA 1.738 56.596 54.840 0.030 0.000 0.747 123 L CB -0.909 41.277 42.059 0.212 0.000 0.896 123 L HN 0.332 nan 8.230 nan 0.000 0.432 124 Y N 0.276 120.588 120.300 0.020 0.000 2.128 124 Y HA -0.312 4.235 4.550 -0.004 0.000 0.284 124 Y C 2.886 178.780 175.900 -0.010 0.000 1.154 124 Y CA 1.834 59.974 58.100 0.065 0.000 1.149 124 Y CB -0.262 38.253 38.460 0.091 0.000 0.976 124 Y HN 0.187 nan 8.280 nan 0.000 0.505 125 H N -0.460 118.691 119.070 0.135 0.000 2.387 125 H HA -0.195 4.359 4.556 -0.004 0.000 0.299 125 H C 2.354 177.605 175.328 -0.128 0.000 1.090 125 H CA 1.744 57.789 56.048 -0.004 0.000 1.332 125 H CB -0.512 29.252 29.762 0.002 0.000 1.386 125 H HN 0.485 nan 8.280 nan 0.000 0.516 126 M N 0.180 119.643 119.600 -0.228 0.000 2.086 126 M HA -0.229 4.249 4.480 -0.004 0.000 0.261 126 M C 1.677 177.779 176.300 -0.331 0.000 1.067 126 M CA 1.760 56.823 55.300 -0.395 0.000 1.116 126 M CB -0.145 32.041 32.600 -0.689 0.000 1.348 126 M HN 0.082 nan 8.290 nan 0.000 0.407 127 Y N -0.808 119.433 120.300 -0.099 0.000 2.314 127 Y HA -0.148 4.400 4.550 -0.004 0.000 0.293 127 Y C 2.027 177.855 175.900 -0.120 0.000 1.129 127 Y CA 1.242 59.282 58.100 -0.100 0.000 1.201 127 Y CB -0.875 37.525 38.460 -0.100 0.000 0.999 127 Y HN 0.301 nan 8.280 nan 0.000 0.541 128 F N 1.123 120.965 119.950 -0.180 0.000 2.161 128 F HA -0.256 4.269 4.527 -0.004 0.000 0.300 128 F C 2.461 178.211 175.800 -0.084 0.000 1.089 128 F CA 1.977 59.852 58.000 -0.208 0.000 1.282 128 F CB -0.497 38.308 39.000 -0.325 0.000 1.010 128 F HN 0.093 nan 8.300 nan 0.000 0.485 129 T N -2.352 112.256 114.554 0.090 0.000 3.118 129 T HA -0.022 4.326 4.350 -0.004 0.000 0.260 129 T C 1.613 176.286 174.700 -0.045 0.000 1.139 129 T CA 0.347 62.470 62.100 0.038 0.000 1.085 129 T CB -0.542 68.365 68.868 0.065 0.000 0.934 129 T HN 0.320 nan 8.240 nan 0.000 0.518 130 R N 0.716 121.181 120.500 -0.058 0.000 2.335 130 R HA 0.354 4.691 4.340 -0.004 0.000 0.223 130 R C 1.303 177.549 176.300 -0.089 0.000 0.940 130 R CA 0.328 56.403 56.100 -0.042 0.000 1.086 130 R CB -0.364 29.954 30.300 0.030 0.000 1.073 130 R HN 0.440 nan 8.270 nan 0.000 0.504 131 R N 0.481 120.881 120.500 -0.166 0.000 3.422 131 R HA -0.130 4.208 4.340 -0.004 0.000 0.267 131 R C -2.399 173.788 176.300 -0.189 0.000 1.074 131 R CA 1.147 57.129 56.100 -0.196 0.000 0.718 131 R CB -3.194 27.025 30.300 -0.134 0.000 1.157 131 R HN 0.312 nan 8.270 nan 0.000 0.440 132 P HA 0.434 nan 4.420 nan 0.000 0.274 132 P C 1.114 178.294 177.300 -0.199 0.000 1.246 132 P CA 0.292 63.296 63.100 -0.161 0.000 0.795 132 P CB 1.062 32.693 31.700 -0.115 0.000 1.006 133 A N 1.776 124.449 122.820 -0.245 0.000 1.940 133 A HA -0.037 4.280 4.320 -0.004 0.000 0.219 133 A C 1.074 178.581 177.584 -0.128 0.000 1.176 133 A CA 2.033 53.888 52.037 -0.303 0.000 0.631 133 A CB -0.929 17.644 19.000 -0.711 0.000 0.814 133 A HN 0.797 nan 8.150 nan 0.000 0.446 134 S N -2.973 112.716 115.700 -0.018 0.000 2.567 134 S HA 0.591 5.059 4.470 -0.004 0.000 0.270 134 S C -1.408 173.289 174.600 0.162 0.000 1.152 134 S CA -0.654 57.639 58.200 0.156 0.000 0.835 134 S CB 1.165 64.579 63.200 0.357 0.000 1.115 134 S HN 0.952 nan 8.310 nan 0.000 0.459 135 L N 1.118 122.459 121.223 0.196 0.000 2.439 135 L HA 0.750 5.087 4.340 -0.004 0.000 0.270 135 L C -1.006 176.086 176.870 0.371 0.000 0.972 135 L CA -0.047 54.925 54.840 0.219 0.000 0.836 135 L CB 1.442 43.556 42.059 0.092 0.000 1.255 135 L HN 0.956 nan 8.230 nan 0.000 0.404 136 K N 1.715 122.329 120.400 0.357 0.000 2.409 136 K HA 0.872 5.189 4.320 -0.004 0.000 0.252 136 K C -1.073 175.746 176.600 0.364 0.000 1.036 136 K CA -0.832 55.675 56.287 0.367 0.000 0.871 136 K CB 2.410 35.138 32.500 0.380 0.000 1.374 136 K HN 0.640 nan 8.250 nan 0.000 0.459 137 T N -2.408 112.350 114.554 0.341 0.000 2.900 137 T HA 0.584 4.931 4.350 -0.004 0.000 0.295 137 T C -1.284 173.628 174.700 0.354 0.000 1.044 137 T CA -0.822 61.480 62.100 0.337 0.000 0.995 137 T CB 1.601 70.706 68.868 0.396 0.000 1.072 137 T HN 0.297 nan 8.240 nan 0.000 0.473 138 V N 2.986 123.099 119.914 0.332 0.000 2.577 138 V HA 0.791 4.909 4.120 -0.004 0.000 0.303 138 V C -0.730 175.600 176.094 0.393 0.000 1.042 138 V CA -0.521 62.010 62.300 0.384 0.000 0.872 138 V CB 1.400 33.426 31.823 0.338 0.000 0.998 138 V HN 1.266 nan 8.190 nan 0.000 0.423 139 V N 5.318 125.423 119.914 0.319 0.000 2.769 139 V HA 0.620 4.737 4.120 -0.004 0.000 0.312 139 V C 0.588 176.638 176.094 -0.074 0.000 1.061 139 V CA -0.347 62.071 62.300 0.198 0.000 0.931 139 V CB 1.634 33.524 31.823 0.111 0.000 1.010 139 V HN 0.942 nan 8.190 nan 0.000 0.433 140 L N 3.754 124.727 121.223 -0.418 0.000 2.005 140 L HA 0.326 4.664 4.340 -0.004 0.000 0.207 140 L C 0.465 177.099 176.870 -0.393 0.000 1.072 140 L CA 1.900 56.246 54.840 -0.823 0.000 0.744 140 L CB -0.153 41.400 42.059 -0.843 0.000 0.895 140 L HN 0.688 nan 8.230 nan 0.000 0.433 141 L N -0.308 120.789 121.223 -0.211 0.000 2.370 141 L HA 0.437 4.775 4.340 -0.004 0.000 0.266 141 L C -1.355 175.485 176.870 -0.050 0.000 1.002 141 L CA -0.812 53.954 54.840 -0.124 0.000 0.818 141 L CB 1.789 43.803 42.059 -0.074 0.000 1.325 141 L HN -0.064 nan 8.230 nan 0.000 0.418 142 D N 1.829 122.213 120.400 -0.026 0.000 2.620 142 D HA 0.226 4.864 4.640 -0.004 0.000 0.252 142 D C -0.885 175.421 176.300 0.010 0.000 1.207 142 D CA -0.493 53.510 54.000 0.004 0.000 0.884 142 D CB 1.633 42.442 40.800 0.015 0.000 1.262 142 D HN 0.298 nan 8.370 nan 0.000 0.552 143 K N 3.795 124.201 120.400 0.009 0.000 2.231 143 K HA 0.265 4.583 4.320 -0.004 0.000 0.255 143 K C 1.302 177.911 176.600 0.015 0.000 1.108 143 K CA -0.352 55.939 56.287 0.007 0.000 0.997 143 K CB 0.970 33.465 32.500 -0.008 0.000 1.549 143 K HN 0.292 nan 8.250 nan 0.000 0.419 144 R N 0.222 120.732 120.500 0.018 0.000 2.139 144 R HA -0.143 4.194 4.340 -0.004 0.000 0.243 144 R C 1.273 177.584 176.300 0.018 0.000 1.145 144 R CA 1.373 57.485 56.100 0.020 0.000 0.976 144 R CB 0.118 30.426 30.300 0.013 0.000 0.866 144 R HN 0.243 nan 8.270 nan 0.000 0.449 145 E N -0.694 119.514 120.200 0.013 0.000 2.489 145 E HA 0.049 4.397 4.350 -0.004 0.000 0.193 145 E C 1.485 178.093 176.600 0.012 0.000 1.057 145 E CA 0.517 56.924 56.400 0.012 0.000 0.866 145 E CB 0.865 30.571 29.700 0.010 0.000 0.916 145 E HN 0.629 nan 8.360 nan 0.000 0.500 146 G N 1.066 109.873 108.800 0.012 0.000 2.985 146 G HA2 -0.044 3.913 3.960 -0.004 0.000 0.209 146 G HA3 -0.044 3.913 3.960 -0.004 0.000 0.209 146 G C 0.745 175.654 174.900 0.016 0.000 1.165 146 G CA -0.454 44.650 45.100 0.008 0.000 0.776 146 G HN 0.105 nan 8.290 nan 0.000 0.541 147 R N 0.478 120.993 120.500 0.026 0.000 2.640 147 R HA 0.190 4.528 4.340 -0.004 0.000 0.270 147 R C 0.688 177.008 176.300 0.033 0.000 1.024 147 R CA 0.115 56.238 56.100 0.038 0.000 1.085 147 R CB 0.569 30.900 30.300 0.051 0.000 0.963 147 R HN 0.234 nan 8.270 nan 0.000 0.426 148 R N 0.297 120.819 120.500 0.038 0.000 2.446 148 R HA 0.200 4.538 4.340 -0.004 0.000 0.254 148 R C 0.014 176.342 176.300 0.046 0.000 0.918 148 R CA 0.002 56.122 56.100 0.035 0.000 1.069 148 R CB 1.018 31.335 30.300 0.029 0.000 1.194 148 R HN 0.312 nan 8.270 nan 0.000 0.534 149 V N 1.732 121.684 119.914 0.064 0.000 2.932 149 V HA 0.406 4.524 4.120 -0.004 0.000 0.307 149 V C -2.802 173.357 176.094 0.109 0.000 1.147 149 V CA -2.506 59.845 62.300 0.084 0.000 0.951 149 V CB 2.763 34.649 31.823 0.106 0.000 1.031 149 V HN -0.071 nan 8.190 nan 0.000 0.426 150 P HA 0.431 nan 4.420 nan 0.000 0.271 150 P C -1.571 175.827 177.300 0.164 0.000 1.216 150 P CA 0.307 63.458 63.100 0.085 0.000 0.776 150 P CB 0.127 31.845 31.700 0.031 0.000 0.881 151 F N 0.943 120.868 119.950 -0.042 0.000 2.652 151 F HA 0.311 4.836 4.527 -0.004 0.000 0.320 151 F C -1.264 174.486 175.800 -0.083 0.000 1.115 151 F CA -0.160 57.793 58.000 -0.078 0.000 1.053 151 F CB 1.321 40.286 39.000 -0.059 0.000 1.297 151 F HN 0.060 nan 8.300 nan 0.000 0.471 152 S N 3.903 119.180 115.700 -0.705 0.000 2.498 152 S HA 0.823 5.291 4.470 -0.004 0.000 0.317 152 S C -0.437 173.929 174.600 -0.390 0.000 1.090 152 S CA -0.465 57.512 58.200 -0.372 0.000 1.089 152 S CB 1.494 64.499 63.200 -0.325 0.000 0.997 152 S HN 0.841 nan 8.310 nan 0.000 0.470 153 A N 2.243 125.049 122.820 -0.022 0.000 2.371 153 A HA 0.325 4.643 4.320 -0.004 0.000 0.257 153 A C 0.828 178.370 177.584 -0.071 0.000 1.089 153 A CA -0.349 51.741 52.037 0.089 0.000 0.794 153 A CB 0.153 19.254 19.000 0.169 0.000 1.029 153 A HN 0.843 nan 8.150 nan 0.000 0.488 154 D N -0.261 120.085 120.400 -0.090 0.000 2.162 154 D HA -0.003 4.635 4.640 -0.004 0.000 0.203 154 D C -0.552 175.395 176.300 -0.589 0.000 0.967 154 D CA 1.795 55.578 54.000 -0.362 0.000 0.840 154 D CB 0.066 40.634 40.800 -0.386 0.000 0.972 154 D HN 0.620 nan 8.370 nan 0.000 0.482 155 Y N -0.413 119.933 120.300 0.076 0.000 2.442 155 Y HA 0.452 5.000 4.550 -0.004 0.000 0.344 155 Y C -0.269 175.677 175.900 0.077 0.000 0.976 155 Y CA -0.949 57.195 58.100 0.073 0.000 1.040 155 Y CB 2.381 40.902 38.460 0.101 0.000 1.228 155 Y HN -0.405 nan 8.280 nan 0.000 0.451 156 V N 3.047 123.066 119.914 0.174 0.000 2.668 156 V HA 0.202 4.319 4.120 -0.004 0.000 0.304 156 V C 0.137 176.235 176.094 0.006 0.000 1.071 156 V CA -0.795 61.547 62.300 0.070 0.000 0.894 156 V CB 1.615 33.451 31.823 0.021 0.000 1.008 156 V HN 0.772 nan 8.190 nan 0.000 0.425 157 V N 2.562 122.419 119.914 -0.095 0.000 2.488 157 V HA 0.282 4.400 4.120 -0.004 0.000 0.246 157 V C 0.884 176.815 176.094 -0.271 0.000 1.046 157 V CA 1.871 64.057 62.300 -0.191 0.000 1.053 157 V CB 0.124 31.735 31.823 -0.353 0.000 0.679 157 V HN 1.019 nan 8.190 nan 0.000 0.458 158 A N -0.467 122.181 122.820 -0.286 0.000 2.577 158 A HA 0.584 4.901 4.320 -0.004 0.000 0.297 158 A C -1.072 176.446 177.584 -0.111 0.000 1.060 158 A CA -0.687 51.180 52.037 -0.284 0.000 0.697 158 A CB 1.050 19.584 19.000 -0.777 0.000 1.281 158 A HN 0.149 nan 8.150 nan 0.000 0.402 159 N N 0.899 119.598 118.700 -0.002 0.000 2.509 159 N HA 0.723 5.461 4.740 -0.004 0.000 0.287 159 N C -0.424 175.149 175.510 0.105 0.000 1.121 159 N CA 0.023 53.095 53.050 0.037 0.000 0.977 159 N CB 1.522 40.031 38.487 0.036 0.000 1.167 159 N HN 0.795 nan 8.380 nan 0.000 0.476 160 I N -1.999 118.618 120.570 0.078 0.000 2.969 160 I HA 0.675 4.842 4.170 -0.004 0.000 0.307 160 I C -2.712 173.430 176.117 0.042 0.000 1.149 160 I CA -2.163 59.192 61.300 0.091 0.000 1.008 160 I CB 2.256 40.320 38.000 0.108 0.000 1.232 160 I HN 0.219 nan 8.210 nan 0.000 0.435 161 P HA 0.174 nan 4.420 nan 0.000 0.293 161 P C -1.018 176.288 177.300 0.009 0.000 1.304 161 P CA -0.543 62.566 63.100 0.014 0.000 0.767 161 P CB 0.433 32.137 31.700 0.007 0.000 1.247 162 N N -0.258 118.446 118.700 0.008 0.000 2.663 162 N HA 0.357 5.095 4.740 -0.004 0.000 0.250 162 N C -1.036 174.484 175.510 0.016 0.000 1.129 162 N CA -0.151 52.900 53.050 0.002 0.000 0.995 162 N CB -0.276 38.215 38.487 0.006 0.000 1.324 162 N HN 0.368 nan 8.380 nan 0.000 0.512 163 A N 2.517 125.345 122.820 0.012 0.000 2.430 163 A HA 0.478 4.795 4.320 -0.004 0.000 0.300 163 A C -1.200 176.400 177.584 0.026 0.000 1.124 163 A CA -0.637 51.431 52.037 0.052 0.000 0.766 163 A CB 0.871 19.902 19.000 0.053 0.000 1.328 163 A HN 0.518 nan 8.150 nan 0.000 0.424 164 F N 2.320 122.243 119.950 -0.044 0.000 2.439 164 F HA 0.434 4.959 4.527 -0.004 0.000 0.356 164 F C 0.437 176.202 175.800 -0.057 0.000 1.161 164 F CA -0.399 57.515 58.000 -0.143 0.000 1.151 164 F CB 0.645 39.368 39.000 -0.462 0.000 1.222 164 F HN 0.467 nan 8.300 nan 0.000 0.558 165 V N 6.462 126.443 119.914 0.112 0.000 2.532 165 V HA 0.772 4.890 4.120 -0.004 0.000 0.295 165 V C -0.256 175.979 176.094 0.236 0.000 1.041 165 V CA -0.741 61.654 62.300 0.157 0.000 0.926 165 V CB 1.393 33.267 31.823 0.084 0.000 0.992 165 V HN 0.645 nan 8.190 nan 0.000 0.457 166 I N 0.513 121.229 120.570 0.244 0.000 3.191 166 I HA 1.070 5.238 4.170 -0.004 0.000 0.313 166 I C 0.145 176.420 176.117 0.262 0.000 1.193 166 I CA -0.651 60.821 61.300 0.286 0.000 0.968 166 I CB 2.028 40.224 38.000 0.326 0.000 1.262 166 I HN 1.465 nan 8.210 nan 0.000 0.456 167 G N 1.033 110.010 108.800 0.296 0.000 2.629 167 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.686 167 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.686 167 G C -0.622 174.456 174.900 0.297 0.000 1.232 167 G CA -0.023 45.258 45.100 0.303 0.000 0.803 167 G HN 1.965 nan 8.290 nan 0.000 0.638 168 Y N -0.282 120.088 120.300 0.116 0.000 3.305 168 Y HA -0.072 4.476 4.550 -0.003 0.000 0.212 168 Y C 2.023 177.919 175.900 -0.008 0.000 1.248 168 Y CA 3.318 61.438 58.100 0.033 0.000 1.359 168 Y CB -1.015 37.455 38.460 0.017 0.000 1.407 168 Y HN 2.831 nan 8.280 nan 0.000 0.572 169 G N -1.147 107.638 108.800 -0.025 0.000 2.279 169 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.223 169 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.223 169 G C -0.103 174.917 174.900 0.199 0.000 1.015 169 G CA -0.165 44.962 45.100 0.044 0.000 0.621 169 G HN 0.440 nan 8.290 nan 0.000 0.506 170 L N 2.930 124.269 121.223 0.192 0.000 2.397 170 L HA 0.565 4.902 4.340 -0.004 0.000 0.271 170 L C 0.481 177.499 176.870 0.246 0.000 1.148 170 L CA 0.121 55.079 54.840 0.196 0.000 0.825 170 L CB 1.037 43.198 42.059 0.170 0.000 1.117 170 L HN 0.496 nan 8.230 nan 0.000 0.456 171 D N 0.953 121.500 120.400 0.244 0.000 2.450 171 D HA 0.240 4.878 4.640 -0.004 0.000 0.238 171 D C -1.376 175.181 176.300 0.428 0.000 1.020 171 D CA -0.506 53.667 54.000 0.289 0.000 1.010 171 D CB 1.825 42.730 40.800 0.174 0.000 1.342 171 D HN 0.330 nan 8.370 nan 0.000 0.530 172 Y N 0.438 120.909 120.300 0.285 0.000 2.363 172 Y HA 0.318 4.866 4.550 -0.004 0.000 0.325 172 Y C -0.518 175.454 175.900 0.120 0.000 0.984 172 Y CA -1.089 57.160 58.100 0.248 0.000 1.248 172 Y CB 0.408 38.948 38.460 0.134 0.000 1.116 172 Y HN 0.604 nan 8.280 nan 0.000 0.470 173 D N 4.615 124.823 120.400 -0.321 0.000 2.697 173 D HA -0.255 4.383 4.640 -0.004 0.000 0.238 173 D C 0.241 176.405 176.300 -0.227 0.000 1.152 173 D CA 1.971 55.739 54.000 -0.385 0.000 0.666 173 D CB -1.067 39.284 40.800 -0.749 0.000 1.037 173 D HN 0.845 nan 8.370 nan 0.000 0.423 174 D N -1.051 119.292 120.400 -0.095 0.000 2.983 174 D HA -0.195 4.442 4.640 -0.004 0.000 0.225 174 D C -0.656 175.589 176.300 -0.091 0.000 1.174 174 D CA 1.763 55.725 54.000 -0.063 0.000 0.831 174 D CB -0.859 39.892 40.800 -0.081 0.000 1.104 174 D HN 0.493 nan 8.370 nan 0.000 0.421 175 T N -1.022 113.466 114.554 -0.111 0.000 2.912 175 T HA 0.462 4.810 4.350 -0.004 0.000 0.288 175 T C 0.141 174.775 174.700 -0.111 0.000 1.030 175 T CA -0.265 61.680 62.100 -0.258 0.000 1.020 175 T CB 1.319 69.903 68.868 -0.474 0.000 1.056 175 T HN 0.061 nan 8.240 nan 0.000 0.480 176 Y N -0.736 119.566 120.300 0.004 0.000 4.841 176 Y HA -0.258 4.290 4.550 -0.003 0.000 0.242 176 Y C 1.716 177.690 175.900 0.124 0.000 1.002 176 Y CA 0.007 58.125 58.100 0.031 0.000 2.011 176 Y CB -2.197 36.274 38.460 0.019 0.000 1.554 176 Y HN 0.612 nan 8.280 nan 0.000 0.618 177 R N 1.069 121.706 120.500 0.228 0.000 2.148 177 R HA -0.127 4.210 4.340 -0.004 0.000 0.227 177 R C 1.946 178.388 176.300 0.237 0.000 1.103 177 R CA 1.418 57.671 56.100 0.255 0.000 0.983 177 R CB -0.197 30.281 30.300 0.297 0.000 0.874 177 R HN 0.614 nan 8.270 nan 0.000 0.451 178 E N 1.568 121.897 120.200 0.215 0.000 2.511 178 E HA -0.066 4.281 4.350 -0.004 0.000 0.196 178 E C 0.315 177.023 176.600 0.181 0.000 1.066 178 E CA 0.241 56.751 56.400 0.183 0.000 0.871 178 E CB -0.153 29.636 29.700 0.148 0.000 0.863 178 E HN 0.298 nan 8.360 nan 0.000 0.520 179 L N 1.340 122.714 121.223 0.251 0.000 2.483 179 L HA 0.133 4.471 4.340 -0.004 0.000 0.276 179 L C 1.863 178.899 176.870 0.276 0.000 1.213 179 L CA -0.174 54.854 54.840 0.313 0.000 0.843 179 L CB 0.404 42.736 42.059 0.455 0.000 1.107 179 L HN -0.089 nan 8.230 nan 0.000 0.487 180 R N 0.329 121.001 120.500 0.288 0.000 2.193 180 R HA 0.031 4.369 4.340 -0.004 0.000 0.213 180 R C -0.273 176.218 176.300 0.318 0.000 1.055 180 R CA 0.446 56.713 56.100 0.278 0.000 0.995 180 R CB 0.043 30.477 30.300 0.224 0.000 0.893 180 R HN 0.674 nan 8.270 nan 0.000 0.459 181 D N -0.067 120.509 120.400 0.294 0.000 2.392 181 D HA 0.320 4.958 4.640 -0.004 0.000 0.246 181 D C -0.271 176.141 176.300 0.186 0.000 1.013 181 D CA -0.496 53.615 54.000 0.185 0.000 0.993 181 D CB 1.874 42.708 40.800 0.056 0.000 1.219 181 D HN -0.110 nan 8.370 nan 0.000 0.538 182 I N 1.379 122.028 120.570 0.132 0.000 2.330 182 I HA 0.230 4.398 4.170 -0.004 0.000 0.289 182 I C 0.086 176.233 176.117 0.050 0.000 1.001 182 I CA -0.737 60.654 61.300 0.151 0.000 1.193 182 I CB 1.366 39.496 38.000 0.217 0.000 1.345 182 I HN 0.090 nan 8.210 nan 0.000 0.461 183 V N 4.699 124.637 119.914 0.039 0.000 3.074 183 V HA 0.622 4.740 4.120 -0.004 0.000 0.314 183 V C -0.538 175.573 176.094 0.028 0.000 1.117 183 V CA -0.708 61.562 62.300 -0.049 0.000 1.014 183 V CB 2.150 33.870 31.823 -0.171 0.000 1.057 183 V HN 0.300 nan 8.190 nan 0.000 0.438 184 V N 3.295 123.205 119.914 -0.007 0.000 2.407 184 V HA 0.390 4.508 4.120 -0.004 0.000 0.278 184 V C 0.089 176.225 176.094 0.070 0.000 1.037 184 V CA -0.388 61.944 62.300 0.054 0.000 0.900 184 V CB 1.117 32.956 31.823 0.026 0.000 0.983 184 V HN 0.850 nan 8.190 nan 0.000 0.459 185 L N 6.513 127.814 121.223 0.130 0.000 2.380 185 L HA 0.356 4.694 4.340 -0.004 0.000 0.273 185 L C 0.729 177.681 176.870 0.138 0.000 1.138 185 L CA 0.256 55.150 54.840 0.089 0.000 0.832 185 L CB 0.420 42.436 42.059 -0.072 0.000 1.124 185 L HN 0.558 nan 8.230 nan 0.000 0.454 186 R N 6.144 126.680 120.500 0.061 0.000 2.484 186 R HA 0.065 4.402 4.340 -0.004 0.000 0.293 186 R C -1.570 174.678 176.300 -0.087 0.000 1.023 186 R CA -1.061 55.041 56.100 0.004 0.000 1.037 186 R CB 0.119 30.404 30.300 -0.025 0.000 0.951 186 R HN 0.559 nan 8.270 nan 0.000 0.418 187 P HA -0.208 nan 4.420 nan 0.000 0.218 187 P C 1.093 177.991 177.300 -0.669 0.000 1.146 187 P CA 1.669 64.362 63.100 -0.677 0.000 0.813 187 P CB 0.223 31.729 31.700 -0.322 0.000 0.778 188 E N -0.531 119.473 120.200 -0.326 0.000 2.401 188 E HA -0.108 4.240 4.350 -0.004 0.000 0.199 188 E C 1.836 178.312 176.600 -0.207 0.000 1.023 188 E CA 1.255 57.522 56.400 -0.222 0.000 0.859 188 E CB -1.522 28.108 29.700 -0.116 0.000 0.780 188 E HN 0.115 nan 8.360 nan 0.000 0.523 189 V N -0.567 119.191 119.914 -0.261 0.000 2.599 189 V HA 0.084 4.202 4.120 -0.004 0.000 0.245 189 V C 1.371 177.338 176.094 -0.211 0.000 1.046 189 V CA 1.188 63.382 62.300 -0.177 0.000 1.065 189 V CB -0.641 31.091 31.823 -0.152 0.000 0.703 189 V HN 0.777 nan 8.190 nan 0.000 0.464 190 Y N 0.000 120.072 120.300 -0.379 0.000 2.660 190 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 190 Y CA 0.000 57.928 58.100 -0.286 0.000 1.940 190 Y CB 0.000 38.100 38.460 -0.600 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758