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 1cfz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVLGVGN ILLTDEAIGV RIVEALEQRY ILPDYVEILD GGTAGMELLG DATA SEQUENCE DMANRDHLII ADAIVSKKNA PGTMMILRDE EVPALFTNKI SPHQLGLADV DATA SEQUENCE LSALRFTGEF PKKLTLVGVI PESLEPHIGL TPTVEAMIEP ALEQVLAALR DATA SEQUENCE ESGVEAIPRS DS 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 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.356 32.600 -0.407 0.000 1.302 2 R N 5.468 125.979 120.500 0.018 0.000 2.409 2 R HA 0.759 5.099 4.340 0.000 0.000 0.313 2 R C -1.346 175.021 176.300 0.111 0.000 0.953 2 R CA -0.608 55.542 56.100 0.083 0.000 0.849 2 R CB 1.502 31.831 30.300 0.049 0.000 1.171 2 R HN 0.705 nan 8.270 nan 0.000 0.458 3 I N 3.960 124.619 120.570 0.148 0.000 2.465 3 I HA 0.349 4.519 4.170 0.000 0.000 0.291 3 I C -1.014 175.134 176.117 0.051 0.000 1.014 3 I CA -1.142 60.224 61.300 0.109 0.000 1.093 3 I CB 2.171 40.249 38.000 0.129 0.000 1.267 3 I HN 0.299 nan 8.210 nan 0.000 0.431 4 L N 7.708 128.943 121.223 0.020 0.000 2.385 4 L HA 0.605 4.945 4.340 0.000 0.000 0.273 4 L C -1.126 175.724 176.870 -0.033 0.000 0.990 4 L CA -0.478 54.360 54.840 -0.003 0.000 0.821 4 L CB 1.988 44.050 42.059 0.005 0.000 1.279 4 L HN 0.288 nan 8.230 nan 0.000 0.412 5 V N 6.490 126.380 119.914 -0.040 0.000 2.311 5 V HA 0.388 4.508 4.120 0.000 0.000 0.275 5 V C -0.129 175.951 176.094 -0.023 0.000 1.022 5 V CA -0.417 61.853 62.300 -0.050 0.000 0.830 5 V CB 1.127 32.914 31.823 -0.061 0.000 1.012 5 V HN 0.624 nan 8.190 nan 0.000 0.452 6 L N 4.702 125.920 121.223 -0.009 0.000 2.298 6 L HA 0.721 5.061 4.340 0.000 0.000 0.284 6 L C 0.613 177.493 176.870 0.016 0.000 1.013 6 L CA -0.270 54.574 54.840 0.006 0.000 0.824 6 L CB 1.341 43.413 42.059 0.022 0.000 1.221 6 L HN 0.742 nan 8.230 nan 0.000 0.418 7 G N 4.528 113.332 108.800 0.006 0.000 2.319 7 G HA2 0.525 4.486 3.960 0.000 0.000 0.308 7 G HA3 0.525 4.486 3.960 0.000 0.000 0.308 7 G C -0.612 174.288 174.900 0.000 0.000 1.117 7 G CA -0.295 44.811 45.100 0.009 0.000 0.903 7 G HN 0.474 nan 8.290 nan 0.000 0.436 8 V N 0.651 120.573 119.914 0.014 0.000 3.001 8 V HA 1.073 5.193 4.120 0.000 0.000 0.314 8 V C 0.530 176.576 176.094 -0.079 0.000 1.099 8 V CA -0.186 62.097 62.300 -0.028 0.000 0.989 8 V CB 1.258 33.111 31.823 0.050 0.000 1.040 8 V HN 1.924 nan 8.190 nan 0.000 0.434 9 G N 1.166 109.801 108.800 -0.276 0.000 2.346 9 G HA2 0.232 4.192 3.960 0.000 0.000 0.294 9 G HA3 0.232 4.192 3.960 0.000 0.000 0.294 9 G C -1.851 172.912 174.900 -0.228 0.000 1.294 9 G CA -0.248 44.705 45.100 -0.245 0.000 0.962 9 G HN 1.223 nan 8.290 nan 0.000 0.508 10 N N 0.113 118.732 118.700 -0.135 0.000 2.480 10 N HA 0.363 5.103 4.740 0.000 0.000 0.289 10 N C 1.147 176.622 175.510 -0.059 0.000 1.073 10 N CA -0.850 52.141 53.050 -0.100 0.000 0.885 10 N CB 1.329 39.763 38.487 -0.088 0.000 1.421 10 N HN 0.326 nan 8.380 nan 0.000 0.503 11 I N 3.084 123.619 120.570 -0.057 0.000 2.567 11 I HA -0.136 4.035 4.170 0.000 0.000 0.257 11 I C 1.714 177.800 176.117 -0.051 0.000 1.184 11 I CA 0.859 62.129 61.300 -0.050 0.000 1.451 11 I CB -0.360 37.608 38.000 -0.052 0.000 1.089 11 I HN 0.595 nan 8.210 nan 0.000 0.441 12 L N -0.267 120.930 121.223 -0.042 0.000 2.478 12 L HA -0.006 4.334 4.340 0.000 0.000 0.223 12 L C 1.112 177.978 176.870 -0.006 0.000 1.140 12 L CA 0.437 55.258 54.840 -0.032 0.000 0.842 12 L CB -0.167 41.877 42.059 -0.024 0.000 0.953 12 L HN 0.102 nan 8.230 nan 0.000 0.452 13 L N -0.035 121.187 121.223 -0.001 0.000 2.959 13 L HA 0.236 4.576 4.340 0.000 0.000 0.236 13 L C 0.706 177.601 176.870 0.042 0.000 1.296 13 L CA -0.317 54.538 54.840 0.025 0.000 1.047 13 L CB -0.269 41.801 42.059 0.018 0.000 1.395 13 L HN 0.205 nan 8.230 nan 0.000 0.492 14 T N -0.667 113.925 114.554 0.063 0.000 13.879 14 T HA -0.350 4.000 4.350 0.000 0.000 0.418 14 T C 0.895 175.626 174.700 0.052 0.000 1.442 14 T CA 1.814 63.971 62.100 0.094 0.000 2.336 14 T CB -0.535 68.412 68.868 0.132 0.000 2.768 14 T HN 0.464 nan 8.240 nan 0.000 0.395 15 D N 1.476 121.908 120.400 0.052 0.000 2.371 15 D HA 0.078 4.718 4.640 0.000 0.000 0.221 15 D C 1.856 178.178 176.300 0.036 0.000 0.986 15 D CA 0.803 54.828 54.000 0.040 0.000 0.899 15 D CB -0.328 40.496 40.800 0.041 0.000 0.902 15 D HN 0.537 nan 8.370 nan 0.000 0.530 16 E N 0.685 120.905 120.200 0.034 0.000 2.478 16 E HA 0.005 4.355 4.350 0.000 0.000 0.198 16 E C 1.621 178.227 176.600 0.009 0.000 1.046 16 E CA 0.354 56.773 56.400 0.031 0.000 0.870 16 E CB -0.161 29.557 29.700 0.031 0.000 0.818 16 E HN 0.146 nan 8.360 nan 0.000 0.527 17 A N 0.078 122.899 122.820 0.002 0.000 2.123 17 A HA 0.013 4.333 4.320 0.000 0.000 0.214 17 A C 1.986 179.569 177.584 -0.001 0.000 1.152 17 A CA 0.582 52.611 52.037 -0.012 0.000 0.728 17 A CB -0.469 18.521 19.000 -0.016 0.000 0.814 17 A HN 0.364 nan 8.150 nan 0.000 0.464 18 I N 0.763 121.343 120.570 0.015 0.000 2.145 18 I HA -0.251 3.919 4.170 0.000 0.000 0.244 18 I C 2.315 178.444 176.117 0.020 0.000 1.075 18 I CA 1.780 63.092 61.300 0.021 0.000 1.332 18 I CB -0.828 37.190 38.000 0.030 0.000 1.033 18 I HN 0.246 nan 8.210 nan 0.000 0.410 19 G N -0.443 108.374 108.800 0.027 0.000 2.491 19 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 19 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 19 G C 1.700 176.606 174.900 0.010 0.000 1.180 19 G CA 1.399 46.516 45.100 0.029 0.000 0.774 19 G HN 0.393 nan 8.290 nan 0.000 0.562 20 V N 1.210 121.121 119.914 -0.005 0.000 2.295 20 V HA -0.170 3.950 4.120 0.000 0.000 0.246 20 V C 2.991 179.080 176.094 -0.008 0.000 1.049 20 V CA 1.959 64.251 62.300 -0.014 0.000 1.024 20 V CB -0.439 31.367 31.823 -0.029 0.000 0.648 20 V HN 0.303 nan 8.190 nan 0.000 0.447 21 R N -0.231 120.266 120.500 -0.004 0.000 2.115 21 R HA -0.032 4.308 4.340 0.000 0.000 0.230 21 R C 2.171 178.476 176.300 0.008 0.000 1.111 21 R CA 1.381 57.481 56.100 0.000 0.000 0.976 21 R CB -0.727 29.573 30.300 0.001 0.000 0.870 21 R HN 0.459 nan 8.270 nan 0.000 0.445 22 I N 0.406 120.982 120.570 0.010 0.000 2.142 22 I HA -0.251 3.919 4.170 0.000 0.000 0.240 22 I C 2.427 178.551 176.117 0.012 0.000 1.078 22 I CA 1.183 62.491 61.300 0.013 0.000 1.343 22 I CB -0.367 37.639 38.000 0.011 0.000 1.046 22 I HN -0.121 nan 8.210 nan 0.000 0.405 23 V N 0.628 120.546 119.914 0.005 0.000 2.490 23 V HA -0.273 3.847 4.120 0.000 0.000 0.250 23 V C 2.328 178.427 176.094 0.008 0.000 1.061 23 V CA 1.872 64.174 62.300 0.002 0.000 1.064 23 V CB -0.584 31.237 31.823 -0.004 0.000 0.670 23 V HN 0.435 nan 8.190 nan 0.000 0.461 24 E N 0.004 120.208 120.200 0.006 0.000 2.106 24 E HA -0.156 4.194 4.350 0.000 0.000 0.192 24 E C 2.301 178.912 176.600 0.019 0.000 0.984 24 E CA 1.214 57.618 56.400 0.007 0.000 0.806 24 E CB -0.303 29.397 29.700 -0.001 0.000 0.750 24 E HN 0.612 nan 8.360 nan 0.000 0.458 25 A N 1.290 124.127 122.820 0.028 0.000 1.969 25 A HA -0.122 4.198 4.320 0.000 0.000 0.218 25 A C 2.115 179.755 177.584 0.094 0.000 1.169 25 A CA 0.674 52.740 52.037 0.048 0.000 0.635 25 A CB -0.451 18.578 19.000 0.049 0.000 0.810 25 A HN 0.219 nan 8.150 nan 0.000 0.445 26 L N -0.584 120.696 121.223 0.094 0.000 1.994 26 L HA -0.197 4.143 4.340 0.000 0.000 0.208 26 L C 2.574 179.535 176.870 0.152 0.000 1.071 26 L CA 2.470 57.396 54.840 0.145 0.000 0.745 26 L CB -0.464 41.621 42.059 0.042 0.000 0.892 26 L HN 0.660 nan 8.230 nan 0.000 0.431 27 E N -0.587 119.654 120.200 0.068 0.000 2.077 27 E HA -0.317 4.033 4.350 0.000 0.000 0.193 27 E C 2.154 178.772 176.600 0.029 0.000 0.989 27 E CA 1.459 57.883 56.400 0.039 0.000 0.800 27 E CB -0.054 29.655 29.700 0.014 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.452 28 Q N 0.065 119.878 119.800 0.022 0.000 2.172 28 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 28 Q C 1.726 177.701 176.000 -0.042 0.000 0.964 28 Q CA 0.979 56.778 55.803 -0.007 0.000 0.855 28 Q CB 0.168 28.902 28.738 -0.007 0.000 0.918 28 Q HN 0.183 nan 8.270 nan 0.000 0.444 29 R N -1.447 119.025 120.500 -0.047 0.000 2.308 29 R HA 0.176 4.516 4.340 0.000 0.000 0.202 29 R C -0.325 175.663 176.300 -0.519 0.000 0.898 29 R CA 0.046 55.992 56.100 -0.256 0.000 1.046 29 R CB 0.726 30.852 30.300 -0.291 0.000 1.026 29 R HN 0.118 nan 8.270 nan 0.000 0.512 30 Y N -0.255 120.031 120.300 -0.024 0.000 2.536 30 Y HA 0.450 5.000 4.550 0.000 0.000 0.347 30 Y C -0.111 175.769 175.900 -0.033 0.000 1.000 30 Y CA -1.088 56.995 58.100 -0.028 0.000 1.051 30 Y CB 1.662 40.103 38.460 -0.031 0.000 1.259 30 Y HN -0.227 nan 8.280 nan 0.000 0.468 31 I N 3.689 124.322 120.570 0.105 0.000 2.359 31 I HA 0.417 4.587 4.170 0.000 0.000 0.294 31 I C -0.846 175.297 176.117 0.042 0.000 0.987 31 I CA -0.291 61.035 61.300 0.044 0.000 1.225 31 I CB 0.904 38.912 38.000 0.014 0.000 1.366 31 I HN 0.315 nan 8.210 nan 0.000 0.466 32 L N 6.684 127.901 121.223 -0.010 0.000 2.333 32 L HA 0.609 4.949 4.340 0.000 0.000 0.263 32 L C -2.224 174.567 176.870 -0.133 0.000 1.014 32 L CA -1.895 52.902 54.840 -0.072 0.000 0.820 32 L CB 1.632 43.640 42.059 -0.085 0.000 1.352 32 L HN 0.361 nan 8.230 nan 0.000 0.421 33 P HA 0.066 nan 4.420 nan 0.000 0.270 33 P C -0.348 176.755 177.300 -0.328 0.000 1.227 33 P CA -0.217 62.687 63.100 -0.326 0.000 0.788 33 P CB 0.666 31.980 31.700 -0.644 0.000 0.926 34 D N -0.815 119.470 120.400 -0.191 0.000 2.224 34 D HA -0.116 4.524 4.640 0.000 0.000 0.205 34 D C 1.388 177.665 176.300 -0.038 0.000 0.965 34 D CA 1.010 54.965 54.000 -0.076 0.000 0.852 34 D CB -0.495 40.312 40.800 0.013 0.000 0.947 34 D HN 0.568 nan 8.370 nan 0.000 0.494 35 Y N -1.374 118.930 120.300 0.006 0.000 2.553 35 Y HA 0.300 4.850 4.550 0.000 0.000 0.303 35 Y C 0.078 175.980 175.900 0.003 0.000 1.194 35 Y CA -0.316 57.787 58.100 0.006 0.000 1.305 35 Y CB -0.438 38.027 38.460 0.008 0.000 1.045 35 Y HN -0.313 nan 8.280 nan 0.000 0.514 36 V N 2.867 122.665 119.914 -0.193 0.000 2.318 36 V HA 0.171 4.291 4.120 0.000 0.000 0.271 36 V C -0.238 175.823 176.094 -0.056 0.000 1.030 36 V CA -0.909 61.322 62.300 -0.114 0.000 0.844 36 V CB 0.838 32.546 31.823 -0.192 0.000 1.015 36 V HN 0.287 nan 8.190 nan 0.000 0.460 37 E N 4.820 125.013 120.200 -0.012 0.000 2.231 37 E HA 0.571 4.921 4.350 0.000 0.000 0.277 37 E C -0.876 175.712 176.600 -0.019 0.000 0.999 37 E CA -0.537 55.856 56.400 -0.010 0.000 0.827 37 E CB 2.244 31.949 29.700 0.008 0.000 1.101 37 E HN 0.542 nan 8.360 nan 0.000 0.393 38 I N 3.829 124.388 120.570 -0.019 0.000 2.389 38 I HA 0.308 4.479 4.170 0.000 0.000 0.288 38 I C -1.034 175.075 176.117 -0.012 0.000 0.999 38 I CA -0.842 60.447 61.300 -0.019 0.000 1.129 38 I CB 1.117 39.106 38.000 -0.018 0.000 1.288 38 I HN 0.238 nan 8.210 nan 0.000 0.444 39 L N 6.484 127.700 121.223 -0.011 0.000 2.438 39 L HA 0.466 4.806 4.340 0.000 0.000 0.270 39 L C -0.712 176.151 176.870 -0.011 0.000 0.972 39 L CA -0.260 54.574 54.840 -0.010 0.000 0.831 39 L CB 1.854 43.909 42.059 -0.007 0.000 1.273 39 L HN 0.421 nan 8.230 nan 0.000 0.405 40 D N 3.185 123.576 120.400 -0.015 0.000 2.359 40 D HA 0.257 4.897 4.640 0.000 0.000 0.250 40 D C 0.941 177.225 176.300 -0.027 0.000 1.264 40 D CA 0.383 54.370 54.000 -0.021 0.000 0.911 40 D CB 1.411 42.197 40.800 -0.024 0.000 1.056 40 D HN 0.770 nan 8.370 nan 0.000 0.499 41 G N 2.628 111.411 108.800 -0.029 0.000 3.042 41 G HA2 0.304 4.264 3.960 0.000 0.000 0.212 41 G HA3 0.304 4.264 3.960 0.000 0.000 0.212 41 G C 1.053 175.917 174.900 -0.061 0.000 1.166 41 G CA 0.330 45.410 45.100 -0.033 0.000 0.767 41 G HN 0.822 nan 8.290 nan 0.000 0.546 42 G N 0.757 109.507 108.800 -0.083 0.000 2.661 42 G HA2 -0.364 3.596 3.960 0.000 0.000 0.327 42 G HA3 -0.364 3.596 3.960 0.000 0.000 0.327 42 G C 1.239 176.007 174.900 -0.220 0.000 1.320 42 G CA 1.988 47.010 45.100 -0.130 0.000 0.997 42 G HN 1.183 nan 8.290 nan 0.000 0.543 43 T N -1.191 113.239 114.554 -0.207 0.000 3.176 43 T HA 0.702 5.052 4.350 0.000 0.000 0.263 43 T C 0.896 175.549 174.700 -0.078 0.000 1.021 43 T CA 1.137 63.090 62.100 -0.245 0.000 0.905 43 T CB 0.188 68.929 68.868 -0.211 0.000 1.057 43 T HN 1.793 nan 8.240 nan 0.000 0.558 44 A N 0.349 123.134 122.820 -0.059 0.000 2.386 44 A HA 0.749 5.069 4.320 0.000 0.000 0.246 44 A C 1.126 178.706 177.584 -0.006 0.000 1.089 44 A CA 0.037 52.059 52.037 -0.025 0.000 0.790 44 A CB 0.000 18.985 19.000 -0.025 0.000 1.042 44 A HN 0.520 nan 8.150 nan 0.000 0.497 45 G N -1.180 107.616 108.800 -0.006 0.000 2.667 45 G HA2 0.325 4.285 3.960 0.000 0.000 0.209 45 G HA3 0.325 4.285 3.960 0.000 0.000 0.209 45 G C 0.941 175.838 174.900 -0.005 0.000 1.963 45 G CA 0.555 45.651 45.100 -0.007 0.000 0.728 45 G HN 0.571 nan 8.290 nan 0.000 0.807 46 M N 1.998 121.595 119.600 -0.004 0.000 2.446 46 M HA 0.036 4.517 4.480 0.000 0.000 0.263 46 M C 2.235 178.536 176.300 0.002 0.000 1.066 46 M CA 1.210 56.510 55.300 0.000 0.000 1.087 46 M CB -0.212 32.386 32.600 -0.003 0.000 1.406 46 M HN 0.494 nan 8.290 nan 0.000 0.459 47 E N -0.922 119.277 120.200 -0.001 0.000 2.409 47 E HA -0.160 4.190 4.350 0.000 0.000 0.198 47 E C 1.240 177.841 176.600 0.001 0.000 1.024 47 E CA 0.829 57.229 56.400 -0.001 0.000 0.861 47 E CB -0.435 29.262 29.700 -0.005 0.000 0.788 47 E HN 0.384 nan 8.360 nan 0.000 0.521 48 L N 0.545 121.769 121.223 0.001 0.000 2.567 48 L HA 0.097 4.437 4.340 0.000 0.000 0.225 48 L C 1.998 178.873 176.870 0.009 0.000 1.119 48 L CA 0.131 54.973 54.840 0.003 0.000 0.871 48 L CB -0.839 41.220 42.059 0.001 0.000 1.036 48 L HN 0.097 nan 8.230 nan 0.000 0.459 49 L N 0.521 121.751 121.223 0.012 0.000 2.010 49 L HA -0.204 4.136 4.340 0.000 0.000 0.219 49 L C 2.300 179.183 176.870 0.022 0.000 1.077 49 L CA 2.433 57.285 54.840 0.021 0.000 0.773 49 L CB -1.199 40.875 42.059 0.024 0.000 0.892 49 L HN 0.309 nan 8.230 nan 0.000 0.436 50 G N -1.720 107.091 108.800 0.019 0.000 2.422 50 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 50 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 50 G C 1.293 176.202 174.900 0.016 0.000 1.146 50 G CA 0.787 45.898 45.100 0.019 0.000 0.769 50 G HN 0.479 nan 8.290 nan 0.000 0.547 51 D N 0.554 120.961 120.400 0.012 0.000 2.117 51 D HA -0.048 4.592 4.640 0.000 0.000 0.198 51 D C 2.523 178.829 176.300 0.009 0.000 0.982 51 D CA 0.786 54.792 54.000 0.010 0.000 0.828 51 D CB -0.180 40.624 40.800 0.006 0.000 0.967 51 D HN 0.318 nan 8.370 nan 0.000 0.464 52 M N 0.631 120.235 119.600 0.006 0.000 2.476 52 M HA 0.035 4.515 4.480 0.000 0.000 0.262 52 M C 0.962 177.256 176.300 -0.010 0.000 1.079 52 M CA 0.135 55.432 55.300 -0.005 0.000 1.104 52 M CB 0.204 32.800 32.600 -0.007 0.000 1.409 52 M HN -0.156 nan 8.290 nan 0.000 0.467 53 A N 0.753 123.577 122.820 0.007 0.000 2.304 53 A HA 0.304 4.624 4.320 0.000 0.000 0.271 53 A C 0.256 177.850 177.584 0.017 0.000 1.091 53 A CA -0.363 51.684 52.037 0.016 0.000 0.812 53 A CB -0.168 18.851 19.000 0.032 0.000 1.056 53 A HN 0.658 nan 8.150 nan 0.000 0.489 54 N N -0.325 118.389 118.700 0.023 0.000 2.714 54 N HA -0.135 4.605 4.740 0.000 0.000 0.253 54 N C -0.764 174.758 175.510 0.021 0.000 1.024 54 N CA 0.568 53.632 53.050 0.024 0.000 0.726 54 N CB -0.739 37.762 38.487 0.025 0.000 0.908 54 N HN 0.539 nan 8.380 nan 0.000 0.542 55 R N 0.428 120.937 120.500 0.015 0.000 2.514 55 R HA 0.230 4.570 4.340 0.000 0.000 0.301 55 R C 0.512 176.833 176.300 0.034 0.000 0.962 55 R CA -0.661 55.455 56.100 0.027 0.000 0.882 55 R CB 0.998 31.310 30.300 0.021 0.000 1.143 55 R HN 0.138 nan 8.270 nan 0.000 0.452 56 D N 0.283 120.714 120.400 0.052 0.000 2.149 56 D HA -0.082 4.558 4.640 0.000 0.000 0.201 56 D C 0.013 176.365 176.300 0.087 0.000 0.972 56 D CA 1.483 55.513 54.000 0.050 0.000 0.835 56 D CB 0.449 41.276 40.800 0.044 0.000 0.966 56 D HN 0.488 nan 8.370 nan 0.000 0.476 57 H N -0.849 118.226 119.070 0.008 0.000 2.759 57 H HA 0.373 4.929 4.556 0.000 0.000 0.354 57 H C -1.641 173.681 175.328 -0.010 0.000 1.074 57 H CA -0.922 55.126 56.048 0.001 0.000 1.226 57 H CB 1.764 31.535 29.762 0.014 0.000 1.648 57 H HN -0.126 nan 8.280 nan 0.000 0.529 58 L N 6.761 128.131 121.223 0.245 0.000 2.325 58 L HA 0.513 4.853 4.340 0.000 0.000 0.281 58 L C -1.599 175.301 176.870 0.051 0.000 1.004 58 L CA -0.343 54.541 54.840 0.073 0.000 0.823 58 L CB 0.897 42.958 42.059 0.004 0.000 1.236 58 L HN 0.567 nan 8.230 nan 0.000 0.415 59 I N 6.430 126.961 120.570 -0.065 0.000 2.406 59 I HA 0.456 4.626 4.170 0.000 0.000 0.290 59 I C -0.670 175.434 176.117 -0.022 0.000 0.999 59 I CA -0.363 60.882 61.300 -0.093 0.000 1.124 59 I CB 1.657 39.523 38.000 -0.224 0.000 1.289 59 I HN 0.505 nan 8.210 nan 0.000 0.441 60 I N 5.517 126.102 120.570 0.024 0.000 2.465 60 I HA 0.641 4.811 4.170 0.000 0.000 0.291 60 I C -0.032 176.129 176.117 0.073 0.000 1.014 60 I CA -0.588 60.758 61.300 0.076 0.000 1.093 60 I CB 1.973 40.080 38.000 0.177 0.000 1.267 60 I HN 0.574 nan 8.210 nan 0.000 0.431 61 A N 4.273 127.134 122.820 0.068 0.000 2.317 61 A HA 0.814 5.134 4.320 0.000 0.000 0.327 61 A C -1.031 176.612 177.584 0.099 0.000 1.178 61 A CA -0.211 51.864 52.037 0.063 0.000 0.817 61 A CB 1.291 20.311 19.000 0.033 0.000 1.189 61 A HN 0.713 nan 8.150 nan 0.000 0.489 62 D N -0.306 120.161 120.400 0.111 0.000 2.694 62 D HA 0.526 5.166 4.640 0.000 0.000 0.260 62 D C -0.566 175.806 176.300 0.119 0.000 1.250 62 D CA 0.329 54.412 54.000 0.139 0.000 0.763 62 D CB 1.563 42.499 40.800 0.228 0.000 1.311 62 D HN 0.811 nan 8.370 nan 0.000 0.420 63 A N 1.494 124.385 122.820 0.118 0.000 2.401 63 A HA 0.586 4.906 4.320 0.000 0.000 0.259 63 A C 0.052 177.701 177.584 0.107 0.000 1.103 63 A CA -0.182 51.912 52.037 0.095 0.000 0.789 63 A CB 0.094 19.144 19.000 0.083 0.000 1.035 63 A HN 0.473 nan 8.150 nan 0.000 0.491 64 I N 3.510 124.129 120.570 0.081 0.000 2.307 64 I HA 0.213 4.383 4.170 0.000 0.000 0.289 64 I C 0.782 176.934 176.117 0.059 0.000 1.021 64 I CA -0.272 61.074 61.300 0.076 0.000 1.224 64 I CB 1.709 39.743 38.000 0.055 0.000 1.376 64 I HN 0.581 nan 8.210 nan 0.000 0.470 65 V N 1.501 121.451 119.914 0.059 0.000 3.528 65 V HA 0.138 4.258 4.120 0.000 0.000 0.294 65 V C 1.083 177.199 176.094 0.036 0.000 1.404 65 V CA 0.421 62.748 62.300 0.045 0.000 1.065 65 V CB 0.270 32.121 31.823 0.047 0.000 0.904 65 V HN 0.751 nan 8.190 nan 0.000 0.435 66 S N -0.773 114.949 115.700 0.037 0.000 2.588 66 S HA 0.466 4.936 4.470 0.000 0.000 0.245 66 S C 0.173 174.787 174.600 0.023 0.000 1.021 66 S CA -0.489 57.728 58.200 0.029 0.000 1.006 66 S CB -0.228 62.992 63.200 0.034 0.000 0.830 66 S HN 0.573 nan 8.310 nan 0.000 0.468 67 K N 0.899 121.313 120.400 0.022 0.000 2.427 67 K HA 0.391 4.711 4.320 0.000 0.000 0.252 67 K C -1.295 175.314 176.600 0.015 0.000 0.931 67 K CA -0.714 55.583 56.287 0.016 0.000 0.793 67 K CB 1.651 34.160 32.500 0.014 0.000 1.211 67 K HN -0.141 nan 8.250 nan 0.000 0.426 68 K N 2.256 122.663 120.400 0.012 0.000 2.307 68 K HA 0.205 4.525 4.320 0.000 0.000 0.240 68 K C -0.934 175.672 176.600 0.010 0.000 1.214 68 K CA -0.067 56.226 56.287 0.011 0.000 1.149 68 K CB -0.396 32.110 32.500 0.009 0.000 1.668 68 K HN 0.400 nan 8.250 nan 0.000 0.314 69 N N -0.432 118.274 118.700 0.011 0.000 2.381 69 N HA 0.558 5.298 4.740 0.000 0.000 0.294 69 N C -1.152 174.365 175.510 0.011 0.000 1.216 69 N CA -0.845 52.211 53.050 0.010 0.000 0.803 69 N CB 1.372 39.865 38.487 0.010 0.000 1.372 69 N HN 0.231 nan 8.380 nan 0.000 0.500 70 A N 0.910 123.736 122.820 0.010 0.000 2.462 70 A HA 0.348 4.668 4.320 0.000 0.000 0.243 70 A C -2.208 175.384 177.584 0.013 0.000 1.076 70 A CA -0.760 51.283 52.037 0.011 0.000 0.773 70 A CB -0.469 18.536 19.000 0.009 0.000 1.010 70 A HN 0.456 nan 8.150 nan 0.000 0.493 71 P HA 0.182 nan 4.420 nan 0.000 0.263 71 P C 1.069 178.379 177.300 0.016 0.000 1.175 71 P CA 2.022 65.132 63.100 0.016 0.000 0.761 71 P CB 0.477 32.186 31.700 0.015 0.000 0.794 72 G N 1.352 110.163 108.800 0.018 0.000 2.195 72 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 72 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 72 G C 0.315 175.224 174.900 0.016 0.000 0.984 72 G CA 0.087 45.197 45.100 0.017 0.000 0.633 72 G HN 0.609 nan 8.290 nan 0.000 0.525 73 T N 1.595 116.158 114.554 0.015 0.000 2.919 73 T HA 0.495 4.845 4.350 0.000 0.000 0.302 73 T C 0.404 175.114 174.700 0.015 0.000 1.031 73 T CA 0.686 62.794 62.100 0.014 0.000 1.127 73 T CB 1.399 70.275 68.868 0.012 0.000 0.952 73 T HN 0.469 nan 8.240 nan 0.000 0.540 74 M N 4.271 123.879 119.600 0.013 0.000 2.268 74 M HA 0.575 5.055 4.480 0.000 0.000 0.344 74 M C -1.376 174.930 176.300 0.010 0.000 1.106 74 M CA -0.561 54.747 55.300 0.013 0.000 1.010 74 M CB 0.794 33.401 32.600 0.012 0.000 1.649 74 M HN 0.552 nan 8.290 nan 0.000 0.443 75 M N 5.319 124.925 119.600 0.010 0.000 2.395 75 M HA 0.492 4.972 4.480 0.000 0.000 0.307 75 M C -1.505 174.795 176.300 0.001 0.000 1.091 75 M CA -0.683 54.620 55.300 0.004 0.000 0.919 75 M CB 2.412 35.013 32.600 0.002 0.000 1.662 75 M HN 0.583 nan 8.290 nan 0.000 0.440 76 I N 3.738 124.307 120.570 -0.003 0.000 2.355 76 I HA 0.448 4.618 4.170 0.000 0.000 0.288 76 I C -1.069 175.041 176.117 -0.013 0.000 0.999 76 I CA -0.157 61.141 61.300 -0.004 0.000 1.163 76 I CB 1.353 39.355 38.000 0.002 0.000 1.316 76 I HN 0.468 nan 8.210 nan 0.000 0.454 77 L N 6.948 128.155 121.223 -0.026 0.000 2.342 77 L HA 0.682 5.022 4.340 0.000 0.000 0.271 77 L C -0.090 176.760 176.870 -0.032 0.000 1.008 77 L CA -0.436 54.379 54.840 -0.041 0.000 0.818 77 L CB 1.639 43.649 42.059 -0.081 0.000 1.296 77 L HN 0.470 nan 8.230 nan 0.000 0.427 78 R N 0.732 121.218 120.500 -0.023 0.000 2.837 78 R HA 0.485 4.825 4.340 0.000 0.000 0.271 78 R C -0.596 175.705 176.300 0.002 0.000 0.993 78 R CA -0.917 55.181 56.100 -0.003 0.000 0.931 78 R CB 1.602 31.905 30.300 0.004 0.000 1.206 78 R HN 0.705 nan 8.270 nan 0.000 0.474 79 D N 1.025 121.442 120.400 0.027 0.000 4.078 79 D HA -0.293 4.347 4.640 0.000 0.000 0.196 79 D C 1.048 177.401 176.300 0.089 0.000 0.717 79 D CA 1.655 55.702 54.000 0.078 0.000 0.950 79 D CB -0.263 40.574 40.800 0.061 0.000 0.423 79 D HN 0.614 nan 8.370 nan 0.000 0.373 80 E N 1.247 121.482 120.200 0.058 0.000 2.268 80 E HA -0.100 4.250 4.350 0.000 0.000 0.195 80 E C 2.023 178.625 176.600 0.003 0.000 0.995 80 E CA 0.766 57.187 56.400 0.035 0.000 0.836 80 E CB -0.254 29.445 29.700 -0.002 0.000 0.763 80 E HN 0.542 nan 8.360 nan 0.000 0.491 81 E N 0.381 120.570 120.200 -0.017 0.000 2.204 81 E HA -0.128 4.222 4.350 0.000 0.000 0.195 81 E C 2.175 178.711 176.600 -0.105 0.000 0.990 81 E CA 1.127 57.497 56.400 -0.049 0.000 0.821 81 E CB -0.067 29.604 29.700 -0.049 0.000 0.750 81 E HN 0.165 nan 8.360 nan 0.000 0.477 82 V N 0.582 120.418 119.914 -0.129 0.000 2.407 82 V HA -0.035 4.085 4.120 0.000 0.000 0.245 82 V C -1.061 174.815 176.094 -0.364 0.000 1.041 82 V CA 1.073 63.168 62.300 -0.341 0.000 1.040 82 V CB -0.834 30.739 31.823 -0.416 0.000 0.671 82 V HN 0.076 nan 8.190 nan 0.000 0.455 83 P HA -0.079 nan 4.420 nan 0.000 0.215 83 P C 1.989 179.310 177.300 0.035 0.000 1.157 83 P CA 2.518 65.651 63.100 0.055 0.000 0.868 83 P CB -0.373 31.413 31.700 0.143 0.000 0.788 84 A N -0.399 122.419 122.820 -0.004 0.000 1.892 84 A HA -0.216 4.104 4.320 0.000 0.000 0.218 84 A C 2.230 179.809 177.584 -0.009 0.000 1.188 84 A CA 1.895 53.931 52.037 -0.002 0.000 0.631 84 A CB -1.775 17.216 19.000 -0.014 0.000 0.822 84 A HN 0.205 nan 8.150 nan 0.000 0.447 85 L N -1.942 119.236 121.223 -0.075 0.000 2.083 85 L HA -0.071 4.269 4.340 0.000 0.000 0.209 85 L C 1.973 178.883 176.870 0.068 0.000 1.083 85 L CA 1.729 56.535 54.840 -0.057 0.000 0.752 85 L CB -0.365 41.600 42.059 -0.156 0.000 0.899 85 L HN 0.314 nan 8.230 nan 0.000 0.433 86 F N -0.561 119.382 119.950 -0.012 0.000 2.558 86 F HA 0.049 4.576 4.527 0.000 0.000 0.298 86 F C 1.371 177.152 175.800 -0.032 0.000 1.119 86 F CA 0.151 58.129 58.000 -0.036 0.000 1.451 86 F CB -1.418 37.562 39.000 -0.034 0.000 1.091 86 F HN -0.051 nan 8.300 nan 0.000 0.563 87 T N 2.677 117.326 114.554 0.158 0.000 3.781 87 T HA 0.216 4.566 4.350 0.000 0.000 0.286 87 T C -0.002 174.733 174.700 0.057 0.000 1.277 87 T CA -0.280 61.872 62.100 0.086 0.000 1.136 87 T CB -1.123 67.784 68.868 0.065 0.000 1.202 87 T HN 0.356 nan 8.240 nan 0.000 0.884 88 N N -0.078 118.650 118.700 0.047 0.000 2.902 88 N HA 0.490 5.230 4.740 0.000 0.000 0.268 88 N C -0.326 175.193 175.510 0.016 0.000 1.450 88 N CA -1.208 51.861 53.050 0.031 0.000 0.819 88 N CB 1.423 39.932 38.487 0.037 0.000 1.540 88 N HN -0.025 nan 8.380 nan 0.000 0.545 89 K N -0.402 120.005 120.400 0.012 0.000 2.438 89 K HA 0.441 4.761 4.320 0.000 0.000 0.205 89 K C 0.308 176.912 176.600 0.006 0.000 1.033 89 K CA -0.007 56.284 56.287 0.007 0.000 1.089 89 K CB 0.222 32.727 32.500 0.008 0.000 0.857 89 K HN 0.488 nan 8.250 nan 0.000 0.522 90 I N -0.338 120.237 120.570 0.008 0.000 2.867 90 I HA -0.026 4.144 4.170 0.000 0.000 0.265 90 I C 0.795 176.916 176.117 0.007 0.000 1.162 90 I CA 0.528 61.835 61.300 0.011 0.000 1.471 90 I CB 0.668 38.678 38.000 0.017 0.000 1.123 90 I HN -0.098 nan 8.210 nan 0.000 0.440 91 S N 0.907 116.601 115.700 -0.010 0.000 2.718 91 S HA 0.349 4.819 4.470 0.000 0.000 0.294 91 S C -1.932 172.625 174.600 -0.073 0.000 1.157 91 S CA -1.549 56.633 58.200 -0.030 0.000 1.121 91 S CB 0.984 64.148 63.200 -0.059 0.000 1.015 91 S HN -0.179 nan 8.310 nan 0.000 0.479 92 P HA -0.165 nan 4.420 nan 0.000 0.216 92 P C 1.170 178.446 177.300 -0.039 0.000 1.153 92 P CA 1.530 64.618 63.100 -0.020 0.000 0.858 92 P CB -0.135 31.573 31.700 0.013 0.000 0.789 93 H N -0.729 118.298 119.070 -0.073 0.000 2.457 93 H HA -0.046 4.510 4.556 0.000 0.000 0.294 93 H C 1.809 177.020 175.328 -0.196 0.000 1.064 93 H CA 1.396 57.377 56.048 -0.113 0.000 1.330 93 H CB -0.995 28.706 29.762 -0.101 0.000 1.395 93 H HN 0.159 nan 8.280 nan 0.000 0.541 94 Q N -0.290 119.019 119.800 -0.818 0.000 2.123 94 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 94 Q C 2.175 177.934 176.000 -0.402 0.000 0.966 94 Q CA 1.120 56.441 55.803 -0.804 0.000 0.845 94 Q CB -0.040 28.376 28.738 -0.537 0.000 0.907 94 Q HN 0.432 nan 8.270 nan 0.000 0.439 95 L N 0.530 121.636 121.223 -0.194 0.000 2.083 95 L HA -0.055 4.285 4.340 0.000 0.000 0.209 95 L C 2.086 178.913 176.870 -0.071 0.000 1.083 95 L CA 2.024 56.819 54.840 -0.074 0.000 0.752 95 L CB -0.918 41.118 42.059 -0.038 0.000 0.899 95 L HN 0.174 nan 8.230 nan 0.000 0.433 96 G N -0.732 108.011 108.800 -0.094 0.000 2.422 96 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 96 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 96 G C 1.493 176.353 174.900 -0.067 0.000 1.146 96 G CA 0.844 45.909 45.100 -0.058 0.000 0.769 96 G HN 0.333 nan 8.290 nan 0.000 0.547 97 L N 1.186 122.314 121.223 -0.159 0.000 2.093 97 L HA 0.170 4.510 4.340 0.000 0.000 0.208 97 L C 3.185 180.069 176.870 0.023 0.000 1.085 97 L CA 1.446 56.195 54.840 -0.151 0.000 0.755 97 L CB -0.995 40.753 42.059 -0.519 0.000 0.904 97 L HN 0.289 nan 8.230 nan 0.000 0.435 98 A N -0.897 121.958 122.820 0.059 0.000 1.972 98 A HA -0.189 4.131 4.320 0.000 0.000 0.219 98 A C 1.965 179.611 177.584 0.104 0.000 1.169 98 A CA 1.691 53.826 52.037 0.163 0.000 0.635 98 A CB -0.484 18.610 19.000 0.156 0.000 0.810 98 A HN 0.406 nan 8.150 nan 0.000 0.446 99 D N -0.125 120.304 120.400 0.048 0.000 2.117 99 D HA -0.097 4.544 4.640 0.000 0.000 0.198 99 D C 2.097 178.427 176.300 0.049 0.000 0.982 99 D CA 1.398 55.420 54.000 0.036 0.000 0.828 99 D CB -0.493 40.311 40.800 0.007 0.000 0.967 99 D HN 0.224 nan 8.370 nan 0.000 0.464 100 V N 1.350 121.292 119.914 0.046 0.000 2.287 100 V HA -0.238 3.882 4.120 0.000 0.000 0.248 100 V C 2.684 178.839 176.094 0.100 0.000 1.053 100 V CA 1.248 63.581 62.300 0.055 0.000 1.027 100 V CB -0.542 31.302 31.823 0.036 0.000 0.646 100 V HN 0.191 nan 8.190 nan 0.000 0.447 101 L N -0.321 120.986 121.223 0.140 0.000 2.046 101 L HA -0.161 4.180 4.340 0.000 0.000 0.208 101 L C 2.651 179.708 176.870 0.312 0.000 1.077 101 L CA 1.642 56.621 54.840 0.231 0.000 0.747 101 L CB -0.677 41.554 42.059 0.286 0.000 0.896 101 L HN 0.294 nan 8.230 nan 0.000 0.432 102 S N -0.010 115.815 115.700 0.208 0.000 2.359 102 S HA -0.227 4.243 4.470 0.000 0.000 0.224 102 S C 2.231 176.931 174.600 0.167 0.000 1.035 102 S CA 1.293 59.590 58.200 0.161 0.000 1.018 102 S CB -0.382 62.869 63.200 0.086 0.000 0.876 102 S HN 0.513 nan 8.310 nan 0.000 0.448 103 A N 1.608 124.501 122.820 0.121 0.000 1.873 103 A HA -0.113 4.207 4.320 0.000 0.000 0.218 103 A C 2.046 179.761 177.584 0.219 0.000 1.193 103 A CA 1.451 53.556 52.037 0.115 0.000 0.629 103 A CB -0.844 18.193 19.000 0.061 0.000 0.826 103 A HN 0.381 nan 8.150 nan 0.000 0.447 104 L N -0.414 120.937 121.223 0.214 0.000 2.079 104 L HA -0.131 4.209 4.340 0.000 0.000 0.210 104 L C 2.524 179.578 176.870 0.306 0.000 1.081 104 L CA 2.209 57.190 54.840 0.236 0.000 0.752 104 L CB -1.074 41.106 42.059 0.202 0.000 0.896 104 L HN 0.562 nan 8.230 nan 0.000 0.433 105 R N -1.367 119.347 120.500 0.357 0.000 2.081 105 R HA -0.227 4.113 4.340 0.000 0.000 0.235 105 R C 2.422 178.820 176.300 0.164 0.000 1.131 105 R CA 1.471 57.692 56.100 0.202 0.000 0.960 105 R CB -0.497 29.822 30.300 0.030 0.000 0.856 105 R HN 0.252 nan 8.270 nan 0.000 0.436 106 F N 1.106 121.087 119.950 0.052 0.000 2.126 106 F HA -0.201 4.326 4.527 0.000 0.000 0.299 106 F C 2.120 177.942 175.800 0.035 0.000 1.096 106 F CA 2.081 60.100 58.000 0.031 0.000 1.255 106 F CB -0.322 38.697 39.000 0.033 0.000 0.997 106 F HN 0.151 nan 8.300 nan 0.000 0.479 107 T N -2.261 112.407 114.554 0.190 0.000 3.169 107 T HA 0.293 4.643 4.350 0.000 0.000 0.250 107 T C 1.389 176.112 174.700 0.038 0.000 1.111 107 T CA 0.407 62.553 62.100 0.077 0.000 1.010 107 T CB -0.567 68.394 68.868 0.155 0.000 0.984 107 T HN 0.731 nan 8.240 nan 0.000 0.537 108 G N 1.236 110.065 108.800 0.048 0.000 2.221 108 G HA2 -0.236 3.724 3.960 0.000 0.000 0.265 108 G HA3 -0.236 3.724 3.960 0.000 0.000 0.265 108 G C 0.104 175.055 174.900 0.086 0.000 1.041 108 G CA 0.309 45.438 45.100 0.048 0.000 0.807 108 G HN 0.620 nan 8.290 nan 0.000 0.502 109 E N -1.199 119.078 120.200 0.129 0.000 2.789 109 E HA 0.316 4.666 4.350 0.000 0.000 0.208 109 E C 0.253 176.938 176.600 0.142 0.000 0.988 109 E CA -0.820 55.648 56.400 0.113 0.000 1.092 109 E CB 0.372 30.122 29.700 0.082 0.000 1.066 109 E HN 0.434 nan 8.360 nan 0.000 0.465 110 F N 3.089 123.061 119.950 0.038 0.000 2.518 110 F HA 0.149 4.676 4.527 0.000 0.000 0.359 110 F C -1.747 174.073 175.800 0.034 0.000 1.118 110 F CA -2.124 55.901 58.000 0.041 0.000 1.287 110 F CB 0.576 39.598 39.000 0.037 0.000 1.132 110 F HN -0.029 nan 8.300 nan 0.000 0.587 111 P HA -0.074 nan 4.420 nan 0.000 0.265 111 P C 0.007 177.313 177.300 0.011 0.000 1.193 111 P CA 0.016 63.024 63.100 -0.154 0.000 0.765 111 P CB 0.764 32.314 31.700 -0.250 0.000 0.823 112 K N 2.574 122.992 120.400 0.031 0.000 2.097 112 K HA -0.102 4.218 4.320 0.000 0.000 0.206 112 K C 0.484 177.085 176.600 0.001 0.000 1.049 112 K CA 1.270 57.581 56.287 0.040 0.000 0.933 112 K CB 0.144 32.650 32.500 0.011 0.000 0.717 112 K HN 0.355 nan 8.250 nan 0.000 0.442 113 K N 0.478 120.841 120.400 -0.062 0.000 2.427 113 K HA 0.298 4.618 4.320 0.000 0.000 0.252 113 K C -1.986 174.580 176.600 -0.055 0.000 0.931 113 K CA -0.801 55.389 56.287 -0.161 0.000 0.793 113 K CB 1.446 33.655 32.500 -0.485 0.000 1.211 113 K HN -0.021 nan 8.250 nan 0.000 0.426 114 L N 2.292 123.513 121.223 -0.003 0.000 2.410 114 L HA 0.577 4.918 4.340 0.000 0.000 0.270 114 L C -1.530 175.402 176.870 0.104 0.000 0.983 114 L CA 0.148 55.028 54.840 0.067 0.000 0.822 114 L CB 2.284 44.335 42.059 -0.013 0.000 1.285 114 L HN 0.633 nan 8.230 nan 0.000 0.409 115 T N 5.555 120.202 114.554 0.155 0.000 2.879 115 T HA 0.550 4.900 4.350 0.000 0.000 0.290 115 T C -1.252 173.469 174.700 0.034 0.000 0.993 115 T CA -0.280 61.887 62.100 0.111 0.000 0.975 115 T CB 1.427 70.415 68.868 0.199 0.000 0.981 115 T HN 0.557 nan 8.240 nan 0.000 0.439 116 L N 4.767 125.987 121.223 -0.005 0.000 2.287 116 L HA 0.805 5.145 4.340 0.000 0.000 0.287 116 L C -0.517 176.354 176.870 0.001 0.000 1.022 116 L CA -0.711 54.121 54.840 -0.012 0.000 0.814 116 L CB 1.272 43.275 42.059 -0.093 0.000 1.217 116 L HN 0.492 nan 8.230 nan 0.000 0.420 117 V N 5.225 125.149 119.914 0.017 0.000 2.313 117 V HA 0.932 5.052 4.120 0.000 0.000 0.278 117 V C 0.033 176.145 176.094 0.031 0.000 1.017 117 V CA 0.408 62.716 62.300 0.014 0.000 0.823 117 V CB 0.596 32.421 31.823 0.003 0.000 1.010 117 V HN 0.931 nan 8.190 nan 0.000 0.443 118 G N 4.260 113.078 108.800 0.029 0.000 2.448 118 G HA2 0.674 4.634 3.960 0.000 0.000 0.324 118 G HA3 0.674 4.634 3.960 0.000 0.000 0.324 118 G C -1.108 173.813 174.900 0.035 0.000 1.203 118 G CA -0.357 44.768 45.100 0.043 0.000 0.954 118 G HN 1.637 nan 8.290 nan 0.000 0.480 119 V N 2.804 122.743 119.914 0.042 0.000 2.638 119 V HA 0.695 4.815 4.120 0.000 0.000 0.306 119 V C -0.395 175.722 176.094 0.038 0.000 1.052 119 V CA -1.138 61.182 62.300 0.034 0.000 0.885 119 V CB 1.407 33.247 31.823 0.029 0.000 0.999 119 V HN 0.979 nan 8.190 nan 0.000 0.424 120 I N 8.966 129.555 120.570 0.031 0.000 2.452 120 I HA 0.558 4.728 4.170 0.000 0.000 0.287 120 I C -2.168 173.967 176.117 0.031 0.000 1.079 120 I CA -1.285 60.034 61.300 0.032 0.000 1.387 120 I CB 1.067 39.083 38.000 0.026 0.000 1.404 120 I HN 0.593 nan 8.210 nan 0.000 0.522 121 P HA 0.053 nan 4.420 nan 0.000 0.272 121 P C -0.288 177.028 177.300 0.027 0.000 1.230 121 P CA -0.024 63.096 63.100 0.033 0.000 0.788 121 P CB 1.026 32.748 31.700 0.038 0.000 0.949 122 E N 0.483 120.699 120.200 0.026 0.000 2.127 122 E HA 0.024 4.374 4.350 0.000 0.000 0.191 122 E C 0.152 176.765 176.600 0.020 0.000 0.964 122 E CA 0.232 56.645 56.400 0.021 0.000 0.832 122 E CB 0.322 30.034 29.700 0.019 0.000 0.790 122 E HN 0.415 nan 8.360 nan 0.000 0.465 123 S N -0.444 115.271 115.700 0.026 0.000 2.541 123 S HA 0.410 4.880 4.470 0.000 0.000 0.280 123 S C -0.686 173.936 174.600 0.035 0.000 1.112 123 S CA -0.833 57.382 58.200 0.025 0.000 0.925 123 S CB 1.367 64.578 63.200 0.018 0.000 1.067 123 S HN 0.171 nan 8.310 nan 0.000 0.479 124 L N 3.224 124.466 121.223 0.032 0.000 3.168 124 L HA 0.463 4.803 4.340 0.000 0.000 0.277 124 L C 0.559 177.452 176.870 0.038 0.000 1.245 124 L CA 0.135 54.998 54.840 0.037 0.000 1.035 124 L CB -0.267 41.812 42.059 0.034 0.000 1.399 124 L HN 0.685 nan 8.230 nan 0.000 0.580 125 E N 1.283 121.507 120.200 0.039 0.000 2.408 125 E HA 0.134 4.484 4.350 0.000 0.000 0.259 125 E C -2.091 174.551 176.600 0.070 0.000 1.110 125 E CA -1.795 54.628 56.400 0.039 0.000 0.929 125 E CB 0.223 29.933 29.700 0.016 0.000 0.971 125 E HN -0.013 nan 8.360 nan 0.000 0.438 126 P HA 0.033 nan 4.420 nan 0.000 0.259 126 P C -0.685 176.705 177.300 0.150 0.000 1.211 126 P CA 0.950 64.093 63.100 0.072 0.000 0.810 126 P CB 0.007 31.735 31.700 0.047 0.000 0.815 127 H N 2.340 121.409 119.070 -0.003 0.000 2.947 127 H HA 0.285 4.841 4.556 0.000 0.000 0.273 127 H C -1.657 173.669 175.328 -0.004 0.000 1.283 127 H CA -0.573 55.473 56.048 -0.003 0.000 1.490 127 H CB 0.183 29.944 29.762 -0.001 0.000 1.935 127 H HN 0.123 nan 8.280 nan 0.000 0.501 128 I N 4.175 124.399 120.570 -0.576 0.000 2.304 128 I HA 0.625 4.796 4.170 0.000 0.000 0.291 128 I C 0.377 176.118 176.117 -0.627 0.000 1.018 128 I CA 0.521 61.566 61.300 -0.425 0.000 1.260 128 I CB 1.126 38.984 38.000 -0.236 0.000 1.390 128 I HN 0.895 nan 8.210 nan 0.000 0.475 129 G N 6.209 114.818 108.800 -0.318 0.000 2.542 129 G HA2 0.084 4.044 3.960 0.000 0.000 0.391 129 G HA3 0.084 4.044 3.960 0.000 0.000 0.391 129 G C -1.151 173.766 174.900 0.027 0.000 1.551 129 G CA -1.073 43.939 45.100 -0.146 0.000 0.946 129 G HN 0.401 nan 8.290 nan 0.000 0.662 130 L N 1.212 122.455 121.223 0.034 0.000 2.439 130 L HA 0.589 4.929 4.340 0.000 0.000 0.261 130 L C 1.497 178.410 176.870 0.072 0.000 1.153 130 L CA -0.583 54.289 54.840 0.052 0.000 0.808 130 L CB 1.301 43.378 42.059 0.030 0.000 1.126 130 L HN 0.603 nan 8.230 nan 0.000 0.460 131 T N 1.279 115.870 114.554 0.063 0.000 2.860 131 T HA 0.127 4.478 4.350 0.000 0.000 0.299 131 T C -1.631 173.090 174.700 0.036 0.000 1.045 131 T CA -1.234 60.895 62.100 0.048 0.000 1.071 131 T CB 1.229 70.119 68.868 0.037 0.000 0.985 131 T HN 0.395 nan 8.240 nan 0.000 0.537 132 P HA -0.053 nan 4.420 nan 0.000 0.217 132 P C 1.587 178.899 177.300 0.019 0.000 1.150 132 P CA 1.011 64.125 63.100 0.022 0.000 0.832 132 P CB -0.061 31.650 31.700 0.018 0.000 0.787 133 T N -2.452 112.113 114.554 0.019 0.000 2.951 133 T HA -0.045 4.305 4.350 0.000 0.000 0.268 133 T C 1.685 176.397 174.700 0.019 0.000 1.073 133 T CA 1.036 63.146 62.100 0.017 0.000 1.134 133 T CB -0.947 67.930 68.868 0.015 0.000 0.884 133 T HN -0.156 nan 8.240 nan 0.000 0.479 134 V N 0.949 120.877 119.914 0.023 0.000 2.649 134 V HA 0.084 4.204 4.120 0.000 0.000 0.248 134 V C 2.554 178.661 176.094 0.022 0.000 1.054 134 V CA 1.708 64.022 62.300 0.024 0.000 1.073 134 V CB -0.400 31.440 31.823 0.028 0.000 0.699 134 V HN 0.587 nan 8.190 nan 0.000 0.463 135 E N 0.846 121.060 120.200 0.023 0.000 2.153 135 E HA -0.188 4.162 4.350 0.000 0.000 0.194 135 E C 2.084 178.695 176.600 0.018 0.000 0.988 135 E CA 1.226 57.638 56.400 0.020 0.000 0.811 135 E CB -0.172 29.540 29.700 0.021 0.000 0.746 135 E HN 0.577 nan 8.360 nan 0.000 0.466 136 A N 0.257 123.087 122.820 0.018 0.000 2.168 136 A HA -0.062 4.258 4.320 0.000 0.000 0.215 136 A C 1.777 179.371 177.584 0.017 0.000 1.152 136 A CA 0.725 52.772 52.037 0.016 0.000 0.716 136 A CB -0.078 18.931 19.000 0.015 0.000 0.794 136 A HN 0.254 nan 8.150 nan 0.000 0.465 137 M N -0.672 118.938 119.600 0.018 0.000 2.495 137 M HA 0.265 4.745 4.480 0.000 0.000 0.237 137 M C 1.481 177.792 176.300 0.018 0.000 1.131 137 M CA 0.210 55.520 55.300 0.017 0.000 1.032 137 M CB -0.825 31.785 32.600 0.018 0.000 1.513 137 M HN 0.394 nan 8.290 nan 0.000 0.488 138 I N 0.205 120.787 120.570 0.020 0.000 2.179 138 I HA -0.278 3.892 4.170 0.000 0.000 0.242 138 I C 2.371 178.503 176.117 0.025 0.000 1.088 138 I CA 1.271 62.584 61.300 0.022 0.000 1.357 138 I CB -0.155 37.858 38.000 0.023 0.000 1.051 138 I HN 0.214 nan 8.210 nan 0.000 0.409 139 E N 0.816 121.033 120.200 0.028 0.000 2.031 139 E HA -0.157 4.193 4.350 0.000 0.000 0.193 139 E C -0.547 176.068 176.600 0.025 0.000 0.994 139 E CA 1.652 58.072 56.400 0.034 0.000 0.800 139 E CB -1.233 28.487 29.700 0.033 0.000 0.752 139 E HN 0.292 nan 8.360 nan 0.000 0.447 140 P HA -0.147 nan 4.420 nan 0.000 0.216 140 P C 0.853 178.156 177.300 0.005 0.000 1.150 140 P CA 2.081 65.188 63.100 0.011 0.000 0.837 140 P CB -0.115 31.592 31.700 0.011 0.000 0.786 141 A N -0.773 122.051 122.820 0.007 0.000 1.930 141 A HA -0.145 4.175 4.320 0.000 0.000 0.217 141 A C 2.131 179.708 177.584 -0.011 0.000 1.175 141 A CA 1.198 53.236 52.037 0.002 0.000 0.627 141 A CB -1.589 17.416 19.000 0.009 0.000 0.815 141 A HN 0.111 nan 8.150 nan 0.000 0.443 142 L N 0.517 121.737 121.223 -0.006 0.000 2.046 142 L HA -0.152 4.188 4.340 0.000 0.000 0.208 142 L C 2.260 179.091 176.870 -0.065 0.000 1.077 142 L CA 2.207 57.032 54.840 -0.025 0.000 0.747 142 L CB -0.778 41.294 42.059 0.023 0.000 0.896 142 L HN 0.514 nan 8.230 nan 0.000 0.432 143 E N -1.113 119.065 120.200 -0.037 0.000 2.160 143 E HA -0.254 4.096 4.350 0.000 0.000 0.195 143 E C 2.031 178.599 176.600 -0.053 0.000 0.991 143 E CA 1.046 57.417 56.400 -0.048 0.000 0.810 143 E CB -0.138 29.553 29.700 -0.015 0.000 0.742 143 E HN 0.589 nan 8.360 nan 0.000 0.466 144 Q N 0.328 120.105 119.800 -0.038 0.000 2.123 144 Q HA -0.095 4.245 4.340 0.000 0.000 0.199 144 Q C 2.545 178.515 176.000 -0.050 0.000 0.966 144 Q CA 1.187 56.971 55.803 -0.031 0.000 0.845 144 Q CB -0.436 28.293 28.738 -0.016 0.000 0.907 144 Q HN 0.356 nan 8.270 nan 0.000 0.439 145 V N -0.744 119.128 119.914 -0.070 0.000 2.548 145 V HA -0.158 3.962 4.120 0.000 0.000 0.249 145 V C 1.991 178.008 176.094 -0.129 0.000 1.055 145 V CA 0.998 63.240 62.300 -0.097 0.000 1.065 145 V CB -0.419 31.346 31.823 -0.097 0.000 0.681 145 V HN 0.131 nan 8.190 nan 0.000 0.462 146 L N 1.169 122.296 121.223 -0.160 0.000 2.127 146 L HA 0.021 4.361 4.340 0.000 0.000 0.211 146 L C 2.826 179.632 176.870 -0.106 0.000 1.089 146 L CA 2.273 57.001 54.840 -0.186 0.000 0.757 146 L CB -1.543 40.365 42.059 -0.252 0.000 0.899 146 L HN 0.473 nan 8.230 nan 0.000 0.434 147 A N -1.125 121.654 122.820 -0.069 0.000 1.929 147 A HA -0.032 4.288 4.320 0.000 0.000 0.216 147 A C 2.470 180.053 177.584 -0.002 0.000 1.176 147 A CA 1.415 53.435 52.037 -0.028 0.000 0.628 147 A CB -0.723 18.268 19.000 -0.015 0.000 0.816 147 A HN 0.371 nan 8.150 nan 0.000 0.444 148 A N -0.646 122.168 122.820 -0.010 0.000 1.930 148 A HA 0.017 4.337 4.320 0.000 0.000 0.217 148 A C 2.009 179.608 177.584 0.026 0.000 1.175 148 A CA 1.589 53.650 52.037 0.041 0.000 0.627 148 A CB -0.484 18.489 19.000 -0.044 0.000 0.815 148 A HN 0.381 nan 8.150 nan 0.000 0.443 149 L N -0.243 120.939 121.223 -0.068 0.000 2.017 149 L HA -0.084 4.256 4.340 0.000 0.000 0.208 149 L C 2.497 179.380 176.870 0.023 0.000 1.073 149 L CA 2.048 56.861 54.840 -0.046 0.000 0.745 149 L CB -1.002 40.999 42.059 -0.097 0.000 0.894 149 L HN 0.493 nan 8.230 nan 0.000 0.432 150 R N -0.303 120.201 120.500 0.007 0.000 2.120 150 R HA -0.218 4.122 4.340 0.000 0.000 0.234 150 R C 2.154 178.481 176.300 0.046 0.000 1.123 150 R CA 1.605 57.717 56.100 0.021 0.000 0.975 150 R CB -0.125 30.176 30.300 0.002 0.000 0.866 150 R HN 0.504 nan 8.270 nan 0.000 0.446 151 E N -0.524 119.715 120.200 0.064 0.000 2.338 151 E HA -0.083 4.267 4.350 0.000 0.000 0.197 151 E C 0.546 177.196 176.600 0.084 0.000 1.007 151 E CA 1.081 57.523 56.400 0.071 0.000 0.849 151 E CB 0.163 29.914 29.700 0.084 0.000 0.774 151 E HN 0.184 nan 8.360 nan 0.000 0.506 152 S N -0.827 114.952 115.700 0.131 0.000 2.572 152 S HA 0.256 4.727 4.470 0.000 0.000 0.228 152 S C 0.827 175.491 174.600 0.106 0.000 0.963 152 S CA 0.364 58.644 58.200 0.133 0.000 0.939 152 S CB 1.064 64.404 63.200 0.234 0.000 0.804 152 S HN 0.552 nan 8.310 nan 0.000 0.480 153 G N 1.379 110.230 108.800 0.085 0.000 2.141 153 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 153 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 153 G C 0.099 175.060 174.900 0.102 0.000 0.982 153 G CA 0.189 45.337 45.100 0.079 0.000 0.662 153 G HN 0.906 nan 8.290 nan 0.000 0.527 154 V N -1.102 118.869 119.914 0.095 0.000 2.483 154 V HA 0.894 5.014 4.120 0.000 0.000 0.295 154 V C -0.348 175.758 176.094 0.019 0.000 1.035 154 V CA -0.700 61.644 62.300 0.072 0.000 0.896 154 V CB 1.974 33.824 31.823 0.046 0.000 0.986 154 V HN 0.342 nan 8.190 nan 0.000 0.447 155 E N 4.474 124.682 120.200 0.013 0.000 2.165 155 E HA 0.740 5.090 4.350 0.000 0.000 0.266 155 E C -0.277 176.322 176.600 -0.002 0.000 0.889 155 E CA -0.186 56.216 56.400 0.004 0.000 0.756 155 E CB 1.667 31.378 29.700 0.019 0.000 1.131 155 E HN 1.216 nan 8.360 nan 0.000 0.411 156 A N 4.429 127.239 122.820 -0.016 0.000 2.309 156 A HA 0.570 4.890 4.320 0.000 0.000 0.298 156 A C -0.661 177.008 177.584 0.142 0.000 1.165 156 A CA -0.484 51.565 52.037 0.019 0.000 0.821 156 A CB 0.268 19.188 19.000 -0.134 0.000 1.102 156 A HN 0.628 nan 8.150 nan 0.000 0.500 157 I N 3.870 124.544 120.570 0.174 0.000 2.354 157 I HA 0.357 4.527 4.170 0.000 0.000 0.292 157 I C -2.123 174.090 176.117 0.160 0.000 0.989 157 I CA -2.072 59.318 61.300 0.150 0.000 1.188 157 I CB 1.808 39.845 38.000 0.062 0.000 1.342 157 I HN 0.396 nan 8.210 nan 0.000 0.457 158 P HA 0.092 nan 4.420 nan 0.000 0.266 158 P C 0.431 177.625 177.300 -0.176 0.000 1.195 158 P CA -0.163 62.775 63.100 -0.270 0.000 0.768 158 P CB 0.652 32.240 31.700 -0.186 0.000 0.838 159 R N 1.671 122.030 120.500 -0.235 0.000 2.189 159 R HA -0.075 4.265 4.340 0.000 0.000 0.223 159 R C 1.965 178.202 176.300 -0.104 0.000 1.092 159 R CA 1.685 57.704 56.100 -0.135 0.000 0.989 159 R CB -0.469 29.753 30.300 -0.131 0.000 0.876 159 R HN 0.626 nan 8.270 nan 0.000 0.457 160 S N 0.314 115.941 115.700 -0.121 0.000 2.481 160 S HA -0.072 4.398 4.470 0.000 0.000 0.231 160 S C 0.577 175.145 174.600 -0.054 0.000 0.996 160 S CA 0.764 58.916 58.200 -0.080 0.000 0.942 160 S CB 0.114 63.264 63.200 -0.083 0.000 0.768 160 S HN 0.082 nan 8.310 nan 0.000 0.520 161 D N 1.678 122.049 120.400 -0.049 0.000 3.072 161 D HA 0.517 5.158 4.640 0.000 0.000 0.250 161 D C -0.174 176.113 176.300 -0.022 0.000 1.304 161 D CA 0.116 54.100 54.000 -0.026 0.000 0.861 161 D CB 0.343 41.135 40.800 -0.013 0.000 1.062 161 D HN 0.269 nan 8.370 nan 0.000 0.481 162 S N 0.000 115.684 115.700 -0.027 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 162 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517