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 2i1w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG HLGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYX XXXXEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIEDLEH 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 K N 1.810 122.178 120.400 -0.053 0.000 2.276 2 K HA 0.543 4.866 4.320 0.004 0.000 0.283 2 K C -1.309 175.215 176.600 -0.128 0.000 1.044 2 K CA -0.139 56.096 56.287 -0.088 0.000 0.944 2 K CB 0.716 33.136 32.500 -0.134 0.000 1.012 2 K HN 0.573 nan 8.250 nan 0.000 0.472 3 Y N 0.166 120.229 120.300 -0.396 0.000 2.609 3 Y HA 0.664 5.217 4.550 0.004 0.000 0.342 3 Y C -0.959 174.546 175.900 -0.658 0.000 1.058 3 Y CA -1.645 56.156 58.100 -0.499 0.000 1.055 3 Y CB 1.336 39.463 38.460 -0.555 0.000 1.292 3 Y HN 0.528 nan 8.280 nan 0.000 0.476 4 M N 1.770 120.956 119.600 -0.689 0.000 2.664 4 M HA 0.772 5.255 4.480 0.004 0.000 0.279 4 M C -2.341 173.819 176.300 -0.233 0.000 1.275 4 M CA -0.929 53.859 55.300 -0.853 0.000 0.829 4 M CB 2.316 34.468 32.600 -0.746 0.000 1.727 4 M HN 0.581 nan 8.290 nan 0.000 0.459 5 I N 1.406 121.975 120.570 -0.002 0.000 2.478 5 I HA 0.539 4.711 4.170 0.004 0.000 0.287 5 I C -0.743 175.467 176.117 0.156 0.000 1.042 5 I CA -0.701 60.693 61.300 0.157 0.000 1.067 5 I CB 2.503 40.673 38.000 0.283 0.000 1.233 5 I HN 0.933 nan 8.210 nan 0.000 0.431 6 T N 1.690 116.317 114.554 0.123 0.000 2.795 6 T HA 0.653 5.005 4.350 0.004 0.000 0.282 6 T C -0.059 174.702 174.700 0.102 0.000 0.980 6 T CA -0.715 61.451 62.100 0.110 0.000 1.012 6 T CB 1.499 70.426 68.868 0.098 0.000 0.936 6 T HN 0.585 nan 8.240 nan 0.000 0.457 7 S N 1.931 117.681 115.700 0.084 0.000 2.568 7 S HA 0.440 4.913 4.470 0.004 0.000 0.302 7 S C 0.959 175.590 174.600 0.052 0.000 1.082 7 S CA -1.144 57.100 58.200 0.073 0.000 1.009 7 S CB 2.101 65.343 63.200 0.070 0.000 1.069 7 S HN 0.781 nan 8.310 nan 0.000 0.500 8 K N 1.099 121.527 120.400 0.047 0.000 2.209 8 K HA -0.048 4.274 4.320 0.004 0.000 0.204 8 K C 1.320 177.936 176.600 0.027 0.000 1.048 8 K CA 1.488 57.794 56.287 0.032 0.000 0.940 8 K CB -0.888 31.629 32.500 0.030 0.000 0.729 8 K HN 1.320 nan 8.250 nan 0.000 0.451 9 G N 1.942 110.761 108.800 0.031 0.000 2.179 9 G HA2 -0.197 3.765 3.960 0.004 0.000 0.220 9 G HA3 -0.197 3.765 3.960 0.004 0.000 0.220 9 G C -0.408 174.505 174.900 0.022 0.000 0.990 9 G CA 0.255 45.370 45.100 0.025 0.000 0.646 9 G HN 0.586 nan 8.290 nan 0.000 0.517 10 D N 0.321 120.736 120.400 0.024 0.000 2.344 10 D HA 0.341 4.984 4.640 0.004 0.000 0.244 10 D C 1.137 177.450 176.300 0.023 0.000 1.134 10 D CA -0.106 53.907 54.000 0.022 0.000 0.930 10 D CB 0.889 41.702 40.800 0.022 0.000 1.175 10 D HN 0.264 nan 8.370 nan 0.000 0.437 11 E N 0.566 120.777 120.200 0.018 0.000 2.070 11 E HA -0.326 4.026 4.350 0.004 0.000 0.197 11 E C 2.183 178.796 176.600 0.022 0.000 1.004 11 E CA 2.534 58.944 56.400 0.017 0.000 0.805 11 E CB -0.118 29.590 29.700 0.013 0.000 0.744 11 E HN 0.536 nan 8.360 nan 0.000 0.451 12 K N 0.343 120.757 120.400 0.023 0.000 2.015 12 K HA -0.210 4.113 4.320 0.004 0.000 0.216 12 K C 2.191 178.813 176.600 0.036 0.000 1.052 12 K CA 2.160 58.463 56.287 0.027 0.000 0.937 12 K CB -1.304 31.212 32.500 0.026 0.000 0.719 12 K HN 0.183 nan 8.250 nan 0.000 0.446 13 S N 0.947 116.673 115.700 0.043 0.000 2.387 13 S HA -0.087 4.386 4.470 0.004 0.000 0.226 13 S C 1.905 176.537 174.600 0.053 0.000 1.026 13 S CA 1.061 59.294 58.200 0.055 0.000 0.972 13 S CB -0.223 63.012 63.200 0.058 0.000 0.814 13 S HN 0.650 nan 8.310 nan 0.000 0.477 14 D N 0.940 121.365 120.400 0.042 0.000 2.178 14 D HA 0.022 4.664 4.640 0.004 0.000 0.202 14 D C 1.645 177.965 176.300 0.035 0.000 0.974 14 D CA 0.531 54.554 54.000 0.037 0.000 0.841 14 D CB -0.133 40.683 40.800 0.026 0.000 0.953 14 D HN 0.152 nan 8.370 nan 0.000 0.478 15 L N -0.076 121.166 121.223 0.031 0.000 2.095 15 L HA 0.010 4.352 4.340 0.004 0.000 0.204 15 L C 2.129 179.018 176.870 0.033 0.000 1.080 15 L CA 0.733 55.589 54.840 0.026 0.000 0.759 15 L CB -0.786 41.285 42.059 0.019 0.000 0.914 15 L HN 0.070 nan 8.230 nan 0.000 0.439 16 L N -0.305 120.941 121.223 0.039 0.000 2.042 16 L HA -0.236 4.106 4.340 0.004 0.000 0.210 16 L C 2.794 179.701 176.870 0.061 0.000 1.076 16 L CA 1.672 56.538 54.840 0.043 0.000 0.749 16 L CB -0.482 41.608 42.059 0.051 0.000 0.893 16 L HN 0.208 nan 8.230 nan 0.000 0.432 17 R N -0.774 119.773 120.500 0.079 0.000 2.113 17 R HA -0.209 4.134 4.340 0.004 0.000 0.244 17 R C 2.245 178.611 176.300 0.110 0.000 1.142 17 R CA 2.176 58.344 56.100 0.113 0.000 0.953 17 R CB -0.402 29.960 30.300 0.104 0.000 0.860 17 R HN 0.427 nan 8.270 nan 0.000 0.438 18 L N 0.532 121.794 121.223 0.065 0.000 2.217 18 L HA -0.121 4.222 4.340 0.004 0.000 0.211 18 L C 1.840 178.740 176.870 0.050 0.000 1.107 18 L CA 0.683 55.552 54.840 0.048 0.000 0.783 18 L CB -0.490 41.581 42.059 0.020 0.000 0.919 18 L HN 0.273 nan 8.230 nan 0.000 0.442 19 N N 0.210 118.932 118.700 0.038 0.000 2.142 19 N HA -0.134 4.609 4.740 0.004 0.000 0.186 19 N C 1.879 177.392 175.510 0.005 0.000 1.023 19 N CA 1.396 54.454 53.050 0.014 0.000 0.852 19 N CB -0.169 38.317 38.487 -0.000 0.000 0.998 19 N HN 0.324 nan 8.380 nan 0.000 0.424 20 M N 0.277 119.894 119.600 0.029 0.000 2.123 20 M HA 0.024 4.507 4.480 0.004 0.000 0.263 20 M C 1.995 178.394 176.300 0.165 0.000 1.069 20 M CA 1.031 56.326 55.300 -0.009 0.000 1.133 20 M CB -0.220 32.414 32.600 0.056 0.000 1.356 20 M HN 0.017 nan 8.290 nan 0.000 0.415 21 I N 0.313 121.071 120.570 0.313 0.000 2.194 21 I HA -0.310 3.863 4.170 0.004 0.000 0.246 21 I C 2.697 178.984 176.117 0.284 0.000 1.093 21 I CA 1.394 62.952 61.300 0.430 0.000 1.355 21 I CB -0.611 37.547 38.000 0.263 0.000 1.046 21 I HN 0.276 nan 8.210 nan 0.000 0.413 22 A N 0.910 123.815 122.820 0.141 0.000 1.877 22 A HA -0.117 4.205 4.320 0.004 0.000 0.216 22 A C 2.469 180.090 177.584 0.061 0.000 1.186 22 A CA 1.858 53.945 52.037 0.083 0.000 0.620 22 A CB -1.477 17.544 19.000 0.035 0.000 0.822 22 A HN 0.454 nan 8.150 nan 0.000 0.443 23 G N -1.088 107.713 108.800 0.001 0.000 2.476 23 G HA2 -0.224 3.738 3.960 0.004 0.000 0.218 23 G HA3 -0.224 3.738 3.960 0.004 0.000 0.218 23 G C 1.253 176.157 174.900 0.008 0.000 1.164 23 G CA 1.152 46.210 45.100 -0.070 0.000 0.768 23 G HN 0.405 nan 8.290 nan 0.000 0.560 24 F N 1.802 121.807 119.950 0.092 0.000 2.408 24 F HA 0.083 4.612 4.527 0.004 0.000 0.300 24 F C 2.688 178.582 175.800 0.156 0.000 1.090 24 F CA 0.461 58.524 58.000 0.106 0.000 1.427 24 F CB -0.402 38.524 39.000 -0.123 0.000 1.070 24 F HN 0.184 nan 8.300 nan 0.000 0.549 25 G N -0.730 108.228 108.800 0.264 0.000 2.534 25 G HA2 -0.135 3.827 3.960 0.004 0.000 0.217 25 G HA3 -0.135 3.827 3.960 0.004 0.000 0.217 25 G C 1.501 176.428 174.900 0.045 0.000 1.128 25 G CA 0.164 45.358 45.100 0.157 0.000 0.784 25 G HN 0.337 nan 8.290 nan 0.000 0.542 26 E N -0.819 119.351 120.200 -0.051 0.000 2.347 26 E HA 0.020 4.372 4.350 0.004 0.000 0.196 26 E C -0.155 176.151 176.600 -0.491 0.000 1.008 26 E CA 0.358 56.572 56.400 -0.309 0.000 0.852 26 E CB 0.123 29.537 29.700 -0.477 0.000 0.783 26 E HN 0.550 nan 8.360 nan 0.000 0.505 27 Y N -0.093 120.248 120.300 0.069 0.000 2.650 27 Y HA 0.206 4.758 4.550 0.004 0.000 0.331 27 Y C 0.451 176.400 175.900 0.081 0.000 1.082 27 Y CA -1.247 56.898 58.100 0.075 0.000 1.171 27 Y CB 0.764 39.286 38.460 0.103 0.000 1.326 27 Y HN -0.269 nan 8.280 nan 0.000 0.513 28 D N 1.990 122.535 120.400 0.242 0.000 2.608 28 D HA 0.188 4.830 4.640 0.004 0.000 0.224 28 D C -1.097 175.288 176.300 0.141 0.000 1.123 28 D CA 0.377 54.467 54.000 0.149 0.000 1.030 28 D CB -0.132 40.730 40.800 0.104 0.000 1.093 28 D HN 0.320 nan 8.370 nan 0.000 0.497 29 M N 1.690 121.392 119.600 0.170 0.000 2.106 29 M HA 0.195 4.677 4.480 0.004 0.000 0.288 29 M C -1.336 175.117 176.300 0.254 0.000 0.941 29 M CA -0.508 54.868 55.300 0.127 0.000 0.934 29 M CB 1.716 34.309 32.600 -0.012 0.000 1.551 29 M HN -0.196 nan 8.290 nan 0.000 0.437 30 E N 3.174 123.493 120.200 0.197 0.000 2.109 30 E HA 0.228 4.581 4.350 0.004 0.000 0.278 30 E C -1.555 175.024 176.600 -0.035 0.000 0.954 30 E CA -0.446 56.026 56.400 0.120 0.000 0.779 30 E CB 0.720 30.443 29.700 0.037 0.000 1.093 30 E HN 0.506 nan 8.360 nan 0.000 0.401 31 Y N 2.844 123.004 120.300 -0.232 0.000 2.569 31 Y HA 0.187 4.739 4.550 0.004 0.000 0.332 31 Y C -0.537 175.164 175.900 -0.331 0.000 1.120 31 Y CA 0.477 58.233 58.100 -0.573 0.000 1.416 31 Y CB 0.467 38.674 38.460 -0.422 0.000 1.210 31 Y HN 0.472 nan 8.280 nan 0.000 0.528 32 D N 4.402 124.396 120.400 -0.677 0.000 2.891 32 D HA 0.172 4.814 4.640 0.004 0.000 0.224 32 D C -0.391 175.647 176.300 -0.436 0.000 1.321 32 D CA -0.455 53.333 54.000 -0.353 0.000 0.929 32 D CB 1.237 41.897 40.800 -0.232 0.000 1.551 32 D HN 0.524 nan 8.370 nan 0.000 0.574 33 D N 1.942 122.223 120.400 -0.198 0.000 2.183 33 D HA -0.023 4.619 4.640 0.004 0.000 0.205 33 D C 1.998 178.321 176.300 0.037 0.000 0.962 33 D CA 0.751 54.708 54.000 -0.072 0.000 0.849 33 D CB 0.535 41.373 40.800 0.064 0.000 0.978 33 D HN 0.278 nan 8.370 nan 0.000 0.488 34 V N 0.671 120.586 119.914 0.002 0.000 2.283 34 V HA -0.077 4.045 4.120 0.004 0.000 0.243 34 V C 0.739 176.843 176.094 0.018 0.000 1.039 34 V CA 1.274 63.594 62.300 0.032 0.000 1.016 34 V CB -0.243 31.579 31.823 -0.000 0.000 0.650 34 V HN 0.099 nan 8.190 nan 0.000 0.449 35 E N 1.290 121.450 120.200 -0.068 0.000 3.167 35 E HA 0.264 4.616 4.350 0.004 0.000 0.212 35 E C -2.627 173.849 176.600 -0.205 0.000 1.143 35 E CA -1.757 54.576 56.400 -0.111 0.000 1.002 35 E CB 1.142 30.793 29.700 -0.081 0.000 1.315 35 E HN 0.460 nan 8.360 nan 0.000 0.422 36 P HA 0.112 nan 4.420 nan 0.000 0.277 36 P C -0.101 176.979 177.300 -0.366 0.000 1.240 36 P CA -0.099 62.751 63.100 -0.417 0.000 0.798 36 P CB 1.448 32.767 31.700 -0.635 0.000 0.979 37 E N 0.345 120.366 120.200 -0.299 0.000 2.447 37 E HA 0.183 4.535 4.350 0.004 0.000 0.204 37 E C 0.039 176.467 176.600 -0.286 0.000 0.977 37 E CA 0.300 56.552 56.400 -0.246 0.000 0.950 37 E CB 0.325 29.937 29.700 -0.147 0.000 0.975 37 E HN 0.334 nan 8.360 nan 0.000 0.496 38 I N 1.887 122.261 120.570 -0.326 0.000 2.468 38 I HA 0.247 4.419 4.170 0.004 0.000 0.285 38 I C -0.655 175.211 176.117 -0.419 0.000 1.039 38 I CA -0.756 60.335 61.300 -0.348 0.000 1.074 38 I CB 1.750 39.596 38.000 -0.257 0.000 1.228 38 I HN -0.261 nan 8.210 nan 0.000 0.436 39 V N 7.288 126.853 119.914 -0.581 0.000 2.370 39 V HA 0.448 4.571 4.120 0.004 0.000 0.279 39 V C 0.306 176.283 176.094 -0.195 0.000 1.029 39 V CA -0.423 61.583 62.300 -0.491 0.000 0.870 39 V CB 1.864 33.239 31.823 -0.747 0.000 0.984 39 V HN 0.433 nan 8.190 nan 0.000 0.451 40 I N 3.974 124.513 120.570 -0.051 0.000 2.321 40 I HA 0.362 4.535 4.170 0.004 0.000 0.291 40 I C 0.354 176.544 176.117 0.121 0.000 0.998 40 I CA 0.082 61.428 61.300 0.076 0.000 1.227 40 I CB 1.774 39.838 38.000 0.107 0.000 1.368 40 I HN 0.581 nan 8.210 nan 0.000 0.466 41 S N 7.329 123.142 115.700 0.189 0.000 2.462 41 S HA 0.659 5.132 4.470 0.004 0.000 0.294 41 S C -0.550 174.168 174.600 0.198 0.000 1.144 41 S CA -0.544 57.772 58.200 0.194 0.000 1.088 41 S CB 0.531 63.892 63.200 0.268 0.000 1.009 41 S HN 0.437 nan 8.310 nan 0.000 0.484 42 I N 4.104 124.764 120.570 0.150 0.000 2.420 42 I HA 0.542 4.714 4.170 0.004 0.000 0.282 42 I C 0.794 176.969 176.117 0.098 0.000 1.019 42 I CA -0.488 60.892 61.300 0.133 0.000 1.130 42 I CB 1.406 39.476 38.000 0.117 0.000 1.262 42 I HN 0.943 nan 8.210 nan 0.000 0.454 43 G N 3.735 112.580 108.800 0.075 0.000 2.192 43 G HA2 0.320 4.283 3.960 0.004 0.000 0.152 43 G HA3 0.320 4.283 3.960 0.004 0.000 0.152 43 G C 0.127 174.915 174.900 -0.187 0.000 1.057 43 G CA -0.257 44.847 45.100 0.006 0.000 0.748 43 G HN 1.308 nan 8.290 nan 0.000 0.488 44 G N -0.618 107.947 108.800 -0.391 0.000 2.497 44 G HA2 0.289 4.251 3.960 0.004 0.000 0.686 44 G HA3 0.289 4.251 3.960 0.004 0.000 0.686 44 G C 0.163 174.996 174.900 -0.113 0.000 1.288 44 G CA 0.440 45.093 45.100 -0.744 0.000 0.899 44 G HN 0.289 nan 8.290 nan 0.000 0.608 45 D N -0.044 120.364 120.400 0.013 0.000 2.182 45 D HA -0.044 4.599 4.640 0.004 0.000 0.201 45 D C 2.524 178.996 176.300 0.286 0.000 0.986 45 D CA 2.367 56.542 54.000 0.292 0.000 0.847 45 D CB -0.529 40.449 40.800 0.297 0.000 0.942 45 D HN 0.807 nan 8.370 nan 0.000 0.467 46 G N -0.188 108.700 108.800 0.148 0.000 2.418 46 G HA2 -0.231 3.731 3.960 0.004 0.000 0.217 46 G HA3 -0.231 3.731 3.960 0.004 0.000 0.217 46 G C 1.684 176.620 174.900 0.060 0.000 1.158 46 G CA 1.354 46.511 45.100 0.096 0.000 0.771 46 G HN 0.249 nan 8.290 nan 0.000 0.545 47 T N 0.439 115.035 114.554 0.070 0.000 2.857 47 T HA -0.044 4.308 4.350 0.004 0.000 0.266 47 T C 1.910 176.677 174.700 0.112 0.000 1.048 47 T CA 0.807 62.946 62.100 0.064 0.000 1.139 47 T CB -0.216 68.689 68.868 0.062 0.000 0.874 47 T HN 0.248 nan 8.240 nan 0.000 0.455 48 F N 1.471 121.451 119.950 0.051 0.000 2.146 48 F HA 0.069 4.598 4.527 0.004 0.000 0.298 48 F C 1.891 177.686 175.800 -0.007 0.000 1.096 48 F CA 0.901 58.928 58.000 0.045 0.000 1.275 48 F CB -0.339 38.711 39.000 0.082 0.000 1.008 48 F HN 0.004 nan 8.300 nan 0.000 0.480 49 L N -0.686 120.670 121.223 0.222 0.000 2.042 49 L HA -0.281 4.062 4.340 0.004 0.000 0.210 49 L C 2.609 179.585 176.870 0.176 0.000 1.076 49 L CA 1.638 56.598 54.840 0.200 0.000 0.749 49 L CB -0.888 41.317 42.059 0.244 0.000 0.893 49 L HN 0.067 nan 8.230 nan 0.000 0.432 50 S N -0.761 114.921 115.700 -0.029 0.000 2.382 50 S HA -0.160 4.312 4.470 0.004 0.000 0.228 50 S C 2.129 176.746 174.600 0.028 0.000 1.027 50 S CA 1.124 59.276 58.200 -0.080 0.000 0.991 50 S CB -0.223 62.891 63.200 -0.145 0.000 0.823 50 S HN 0.510 nan 8.310 nan 0.000 0.469 51 A N 1.012 123.839 122.820 0.011 0.000 1.877 51 A HA -0.080 4.242 4.320 0.004 0.000 0.216 51 A C 1.875 179.544 177.584 0.143 0.000 1.186 51 A CA 1.577 53.662 52.037 0.080 0.000 0.620 51 A CB -1.006 18.018 19.000 0.039 0.000 0.822 51 A HN 0.536 nan 8.150 nan 0.000 0.443 52 F N 0.545 120.324 119.950 -0.285 0.000 2.063 52 F HA -0.293 4.236 4.527 0.004 0.000 0.298 52 F C 2.373 178.086 175.800 -0.145 0.000 1.109 52 F CA 2.479 60.213 58.000 -0.444 0.000 1.212 52 F CB -0.515 38.085 39.000 -0.666 0.000 0.973 52 F HN 0.407 nan 8.300 nan 0.000 0.480 53 H N -0.397 118.576 119.070 -0.162 0.000 2.495 53 H HA -0.106 4.453 4.556 0.004 0.000 0.287 53 H C 2.220 177.420 175.328 -0.213 0.000 1.033 53 H CA 1.425 57.354 56.048 -0.199 0.000 1.307 53 H CB -0.271 29.573 29.762 0.137 0.000 1.401 53 H HN 0.519 nan 8.280 nan 0.000 0.555 54 Q N 0.113 119.837 119.800 -0.126 0.000 2.167 54 Q HA -0.153 4.190 4.340 0.004 0.000 0.202 54 Q C 0.269 175.900 176.000 -0.614 0.000 0.970 54 Q CA 1.263 56.831 55.803 -0.393 0.000 0.855 54 Q CB 0.283 28.700 28.738 -0.535 0.000 0.911 54 Q HN 0.433 nan 8.270 nan 0.000 0.438 55 Y N -0.412 119.817 120.300 -0.118 0.000 2.716 55 Y HA 0.144 4.696 4.550 0.004 0.000 0.260 55 Y C 0.765 176.551 175.900 -0.191 0.000 1.141 55 Y CA -0.260 57.770 58.100 -0.116 0.000 1.168 55 Y CB 0.358 38.781 38.460 -0.062 0.000 1.189 55 Y HN 0.256 nan 8.280 nan 0.000 0.549 56 E N -0.677 119.374 120.200 -0.249 0.000 2.482 56 E HA -0.083 4.270 4.350 0.004 0.000 0.196 56 E C 0.793 177.296 176.600 -0.162 0.000 1.047 56 E CA 0.749 56.920 56.400 -0.382 0.000 0.869 56 E CB 0.152 29.482 29.700 -0.617 0.000 0.836 56 E HN 0.213 nan 8.360 nan 0.000 0.520 57 E N 0.864 121.010 120.200 -0.089 0.000 2.489 57 E HA 0.049 4.401 4.350 0.004 0.000 0.193 57 E C 0.672 177.265 176.600 -0.011 0.000 1.057 57 E CA 0.206 56.580 56.400 -0.043 0.000 0.866 57 E CB 0.314 29.991 29.700 -0.039 0.000 0.916 57 E HN 0.205 nan 8.360 nan 0.000 0.500 58 R N 0.306 120.812 120.500 0.009 0.000 2.617 58 R HA 0.240 4.582 4.340 0.004 0.000 0.432 58 R C 1.127 177.445 176.300 0.031 0.000 1.018 58 R CA 0.022 56.132 56.100 0.016 0.000 1.077 58 R CB 0.027 30.336 30.300 0.015 0.000 1.394 58 R HN 0.023 nan 8.270 nan 0.000 0.608 59 L N 0.528 121.789 121.223 0.063 0.000 2.141 59 L HA -0.182 4.160 4.340 0.004 0.000 0.209 59 L C 1.753 178.753 176.870 0.218 0.000 1.094 59 L CA 1.461 56.394 54.840 0.154 0.000 0.763 59 L CB -0.286 41.857 42.059 0.140 0.000 0.908 59 L HN 0.400 nan 8.230 nan 0.000 0.437 60 D N -0.118 120.376 120.400 0.157 0.000 2.264 60 D HA -0.227 4.415 4.640 0.004 0.000 0.208 60 D C 1.376 177.683 176.300 0.013 0.000 0.966 60 D CA 1.097 55.187 54.000 0.149 0.000 0.864 60 D CB -0.089 40.768 40.800 0.094 0.000 0.933 60 D HN 0.397 nan 8.370 nan 0.000 0.499 61 E N -0.701 119.491 120.200 -0.013 0.000 2.498 61 E HA 0.321 4.674 4.350 0.004 0.000 0.203 61 E C -0.004 176.519 176.600 -0.128 0.000 1.013 61 E CA -0.188 56.166 56.400 -0.077 0.000 0.927 61 E CB 0.856 30.513 29.700 -0.072 0.000 1.012 61 E HN 0.301 nan 8.360 nan 0.000 0.482 62 I N 0.902 121.393 120.570 -0.132 0.000 2.474 62 I HA 0.465 4.637 4.170 0.004 0.000 0.294 62 I C -0.519 175.471 176.117 -0.211 0.000 1.005 62 I CA -1.058 60.067 61.300 -0.293 0.000 1.113 62 I CB 1.935 39.618 38.000 -0.528 0.000 1.289 62 I HN -0.124 nan 8.210 nan 0.000 0.436 63 A N 6.251 128.911 122.820 -0.267 0.000 2.303 63 A HA 0.758 5.081 4.320 0.004 0.000 0.320 63 A C -1.054 176.336 177.584 -0.322 0.000 1.192 63 A CA -0.297 51.652 52.037 -0.147 0.000 0.821 63 A CB 0.317 19.285 19.000 -0.053 0.000 1.188 63 A HN 0.524 nan 8.150 nan 0.000 0.492 64 F N 2.685 122.520 119.950 -0.191 0.000 2.399 64 F HA 0.594 5.123 4.527 0.004 0.000 0.334 64 F C 0.403 176.200 175.800 -0.005 0.000 1.097 64 F CA -0.439 57.446 58.000 -0.190 0.000 1.076 64 F CB 1.530 40.310 39.000 -0.366 0.000 1.162 64 F HN 0.439 nan 8.300 nan 0.000 0.495 65 I N 1.442 122.189 120.570 0.294 0.000 2.769 65 I HA 0.719 4.892 4.170 0.004 0.000 0.298 65 I C -1.021 175.364 176.117 0.446 0.000 1.128 65 I CA -0.381 61.149 61.300 0.384 0.000 1.031 65 I CB 1.953 40.111 38.000 0.263 0.000 1.235 65 I HN 0.592 nan 8.210 nan 0.000 0.423 66 G N 7.038 116.132 108.800 0.490 0.000 2.542 66 G HA2 0.690 4.652 3.960 0.004 0.000 0.311 66 G HA3 0.690 4.652 3.960 0.004 0.000 0.311 66 G C -1.321 173.818 174.900 0.399 0.000 1.298 66 G CA -0.551 44.821 45.100 0.452 0.000 0.973 66 G HN 0.514 nan 8.290 nan 0.000 0.487 67 I N 1.016 121.777 120.570 0.318 0.000 2.378 67 I HA 0.324 4.497 4.170 0.004 0.000 0.291 67 I C -0.479 175.806 176.117 0.281 0.000 0.992 67 I CA -0.784 60.697 61.300 0.302 0.000 1.154 67 I CB 2.090 40.220 38.000 0.216 0.000 1.315 67 I HN 0.555 nan 8.210 nan 0.000 0.448 68 H N 4.053 123.219 119.070 0.161 0.000 2.481 68 H HA 0.293 4.852 4.556 0.004 0.000 0.333 68 H C 0.088 175.447 175.328 0.051 0.000 1.066 68 H CA -0.371 55.740 56.048 0.105 0.000 1.209 68 H CB 1.981 31.800 29.762 0.094 0.000 1.445 68 H HN 0.623 nan 8.280 nan 0.000 0.488 69 T N 2.352 117.143 114.554 0.395 0.000 3.023 69 T HA 0.170 4.522 4.350 0.004 0.000 0.249 69 T C 1.311 176.038 174.700 0.045 0.000 1.050 69 T CA 0.583 62.780 62.100 0.161 0.000 1.088 69 T CB -0.017 68.933 68.868 0.136 0.000 0.946 69 T HN 0.794 nan 8.240 nan 0.000 0.480 70 G N 1.056 109.872 108.800 0.027 0.000 2.608 70 G HA2 0.151 4.113 3.960 0.004 0.000 0.212 70 G HA3 0.151 4.113 3.960 0.004 0.000 0.212 70 G C 0.559 175.129 174.900 -0.551 0.000 1.572 70 G CA -0.153 44.731 45.100 -0.360 0.000 1.064 70 G HN 0.514 nan 8.290 nan 0.000 0.556 71 H N -0.270 118.491 119.070 -0.514 0.000 3.868 71 H HA 0.171 4.729 4.556 0.004 0.000 0.263 71 H C -0.077 174.897 175.328 -0.591 0.000 1.366 71 H CA 0.671 56.417 56.048 -0.504 0.000 1.050 71 H CB -0.897 28.610 29.762 -0.425 0.000 2.040 71 H HN 0.305 nan 8.280 nan 0.000 1.192 72 L N -2.646 118.410 121.223 -0.279 0.000 2.424 72 L HA 0.598 4.941 4.340 0.004 0.000 0.258 72 L C 0.679 177.528 176.870 -0.034 0.000 0.995 72 L CA -0.467 54.307 54.840 -0.110 0.000 0.821 72 L CB 1.837 43.908 42.059 0.020 0.000 1.383 72 L HN 0.644 nan 8.230 nan 0.000 0.410 73 G N -0.283 108.654 108.800 0.229 0.000 2.756 73 G HA2 0.284 4.247 3.960 0.004 0.000 0.203 73 G HA3 0.284 4.247 3.960 0.004 0.000 0.203 73 G C 0.130 174.795 174.900 -0.392 0.000 2.015 73 G CA 0.318 45.428 45.100 0.016 0.000 0.835 73 G HN 0.471 nan 8.290 nan 0.000 0.648 74 F N -2.077 117.803 119.950 -0.116 0.000 2.871 74 F HA 0.401 4.930 4.527 0.004 0.000 0.344 74 F C 1.235 176.780 175.800 -0.425 0.000 1.078 74 F CA -0.345 57.531 58.000 -0.207 0.000 1.149 74 F CB 0.997 39.787 39.000 -0.351 0.000 1.087 74 F HN 0.140 nan 8.300 nan 0.000 0.557 75 Y N -0.060 120.220 120.300 -0.032 0.000 2.442 75 Y HA 0.565 5.117 4.550 0.004 0.000 0.250 75 Y C 0.920 176.662 175.900 -0.265 0.000 1.113 75 Y CA -0.667 57.197 58.100 -0.392 0.000 1.273 75 Y CB -0.050 37.881 38.460 -0.882 0.000 1.138 75 Y HN -0.140 nan 8.280 nan 0.000 0.522 76 A N 0.073 122.951 122.820 0.096 0.000 2.271 76 A HA 0.454 4.776 4.320 0.004 0.000 0.317 76 A C -0.134 177.580 177.584 0.216 0.000 1.245 76 A CA -0.333 51.837 52.037 0.222 0.000 0.857 76 A CB 0.318 19.487 19.000 0.281 0.000 1.175 76 A HN 0.104 nan 8.150 nan 0.000 0.512 77 D N 1.557 122.115 120.400 0.264 0.000 2.424 77 D HA 0.194 4.836 4.640 0.004 0.000 0.220 77 D C -1.003 175.205 176.300 -0.154 0.000 1.150 77 D CA 0.339 54.405 54.000 0.110 0.000 0.831 77 D CB 0.062 40.938 40.800 0.126 0.000 0.981 77 D HN 0.557 nan 8.370 nan 0.000 0.500 78 W N 0.388 121.770 121.300 0.136 0.000 3.022 78 W HA 0.467 5.129 4.660 0.003 0.000 0.335 78 W C 0.128 176.693 176.519 0.077 0.000 1.133 78 W CA -0.955 56.448 57.345 0.096 0.000 1.219 78 W CB 1.309 30.825 29.460 0.094 0.000 1.409 78 W HN -0.440 nan 8.180 nan 0.000 0.507 79 R N 2.284 122.951 120.500 0.278 0.000 2.486 79 R HA 0.308 4.650 4.340 0.004 0.000 0.286 79 R C -1.567 174.841 176.300 0.180 0.000 0.999 79 R CA -1.494 54.708 56.100 0.169 0.000 0.993 79 R CB 1.167 31.512 30.300 0.075 0.000 1.084 79 R HN 0.107 nan 8.270 nan 0.000 0.487 80 P HA -0.225 nan 4.420 nan 0.000 0.217 80 P C 0.583 177.926 177.300 0.072 0.000 1.148 80 P CA 1.398 64.553 63.100 0.092 0.000 0.834 80 P CB 0.203 31.942 31.700 0.066 0.000 0.783 81 A N -0.182 122.682 122.820 0.074 0.000 2.015 81 A HA -0.161 4.161 4.320 0.004 0.000 0.219 81 A C 1.765 179.395 177.584 0.076 0.000 1.163 81 A CA 1.195 53.268 52.037 0.060 0.000 0.646 81 A CB -0.926 18.107 19.000 0.054 0.000 0.806 81 A HN 0.239 nan 8.150 nan 0.000 0.448 82 E N -0.021 120.262 120.200 0.139 0.000 2.445 82 E HA 0.270 4.622 4.350 0.004 0.000 0.189 82 E C 1.720 178.358 176.600 0.063 0.000 1.069 82 E CA 0.173 56.696 56.400 0.205 0.000 0.871 82 E CB -0.032 29.961 29.700 0.490 0.000 0.991 82 E HN 0.619 nan 8.360 nan 0.000 0.481 83 A N 2.435 125.249 122.820 -0.010 0.000 1.877 83 A HA -0.250 4.072 4.320 0.004 0.000 0.216 83 A C 1.902 179.354 177.584 -0.220 0.000 1.186 83 A CA 1.950 53.911 52.037 -0.127 0.000 0.620 83 A CB -0.343 18.614 19.000 -0.072 0.000 0.822 83 A HN 0.347 nan 8.150 nan 0.000 0.443 84 D N -0.180 120.131 120.400 -0.150 0.000 2.117 84 D HA -0.204 4.439 4.640 0.004 0.000 0.197 84 D C 1.734 177.917 176.300 -0.196 0.000 0.987 84 D CA 1.603 55.502 54.000 -0.170 0.000 0.829 84 D CB -0.592 40.153 40.800 -0.092 0.000 0.961 84 D HN 0.497 nan 8.370 nan 0.000 0.460 85 K N -0.343 119.970 120.400 -0.145 0.000 2.147 85 K HA -0.095 4.227 4.320 0.004 0.000 0.205 85 K C 2.046 178.439 176.600 -0.345 0.000 1.049 85 K CA 0.496 56.701 56.287 -0.136 0.000 0.936 85 K CB -0.117 32.397 32.500 0.023 0.000 0.722 85 K HN 0.148 nan 8.250 nan 0.000 0.446 86 L N 0.700 121.579 121.223 -0.573 0.000 2.095 86 L HA -0.086 4.256 4.340 0.004 0.000 0.204 86 L C 1.962 178.448 176.870 -0.640 0.000 1.080 86 L CA 1.177 55.444 54.840 -0.955 0.000 0.759 86 L CB -0.371 40.949 42.059 -1.233 0.000 0.914 86 L HN -0.121 nan 8.230 nan 0.000 0.439 87 V N 1.032 120.599 119.914 -0.580 0.000 2.278 87 V HA -0.391 3.732 4.120 0.004 0.000 0.251 87 V C 2.669 178.431 176.094 -0.553 0.000 1.062 87 V CA 2.478 64.326 62.300 -0.753 0.000 1.038 87 V CB -1.038 30.312 31.823 -0.788 0.000 0.646 87 V HN 0.691 nan 8.190 nan 0.000 0.447 88 K N 0.451 120.604 120.400 -0.411 0.000 2.001 88 K HA -0.128 4.194 4.320 0.004 0.000 0.208 88 K C 2.100 178.524 176.600 -0.293 0.000 1.048 88 K CA 1.822 57.890 56.287 -0.366 0.000 0.932 88 K CB -0.686 31.719 32.500 -0.158 0.000 0.715 88 K HN 0.340 nan 8.250 nan 0.000 0.437 89 L N 1.016 122.084 121.223 -0.258 0.000 2.046 89 L HA -0.137 4.206 4.340 0.004 0.000 0.208 89 L C 2.658 179.594 176.870 0.109 0.000 1.077 89 L CA 1.039 55.809 54.840 -0.117 0.000 0.747 89 L CB -0.449 41.363 42.059 -0.411 0.000 0.896 89 L HN 0.200 nan 8.230 nan 0.000 0.432 90 L N -0.530 120.693 121.223 -0.000 0.000 2.083 90 L HA -0.198 4.145 4.340 0.004 0.000 0.209 90 L C 2.761 179.697 176.870 0.109 0.000 1.083 90 L CA 1.152 56.102 54.840 0.182 0.000 0.752 90 L CB -0.511 41.617 42.059 0.115 0.000 0.899 90 L HN 0.252 nan 8.230 nan 0.000 0.433 91 A N -0.335 122.433 122.820 -0.086 0.000 2.015 91 A HA -0.177 4.146 4.320 0.004 0.000 0.219 91 A C 2.230 179.756 177.584 -0.097 0.000 1.163 91 A CA 1.363 53.267 52.037 -0.220 0.000 0.646 91 A CB -0.210 18.252 19.000 -0.897 0.000 0.806 91 A HN 0.357 nan 8.150 nan 0.000 0.448 92 K N -1.771 118.608 120.400 -0.036 0.000 2.137 92 K HA 0.216 4.538 4.320 0.004 0.000 0.202 92 K C 1.112 177.754 176.600 0.069 0.000 1.052 92 K CA 0.613 56.919 56.287 0.031 0.000 0.961 92 K CB -0.094 32.437 32.500 0.052 0.000 0.741 92 K HN 0.667 nan 8.250 nan 0.000 0.452 93 G N 0.641 109.543 108.800 0.169 0.000 2.165 93 G HA2 -0.276 3.686 3.960 0.004 0.000 0.226 93 G HA3 -0.276 3.686 3.960 0.004 0.000 0.226 93 G C -0.061 174.802 174.900 -0.061 0.000 1.035 93 G CA 0.291 45.445 45.100 0.090 0.000 0.744 93 G HN 0.418 nan 8.290 nan 0.000 0.501 94 E N -0.233 120.095 120.200 0.213 0.000 2.122 94 E HA 0.604 4.957 4.350 0.004 0.000 0.288 94 E C -0.087 176.667 176.600 0.256 0.000 1.260 94 E CA -0.007 56.500 56.400 0.178 0.000 1.344 94 E CB -0.467 29.374 29.700 0.234 0.000 1.337 94 E HN 1.754 nan 8.360 nan 0.000 0.484 95 Y N -2.189 118.075 120.300 -0.059 0.000 2.519 95 Y HA 0.636 5.189 4.550 0.005 0.000 0.336 95 Y C -0.523 175.279 175.900 -0.164 0.000 1.089 95 Y CA -1.700 56.224 58.100 -0.293 0.000 1.025 95 Y CB 1.228 39.173 38.460 -0.859 0.000 1.318 95 Y HN -0.001 nan 8.280 nan 0.000 0.452 96 Q N 2.880 122.689 119.800 0.014 0.000 2.243 96 Q HA 0.325 4.667 4.340 0.004 0.000 0.252 96 Q C -1.025 175.050 176.000 0.126 0.000 0.909 96 Q CA -0.592 55.229 55.803 0.030 0.000 0.922 96 Q CB 2.026 30.794 28.738 0.050 0.000 1.215 96 Q HN 0.764 nan 8.270 nan 0.000 0.427 97 K N 1.731 122.202 120.400 0.119 0.000 2.316 97 K HA 0.321 4.643 4.320 0.004 0.000 0.289 97 K C -0.601 176.120 176.600 0.203 0.000 1.070 97 K CA -0.257 56.135 56.287 0.176 0.000 0.928 97 K CB 0.770 33.332 32.500 0.104 0.000 1.039 97 K HN 0.252 nan 8.250 nan 0.000 0.480 98 V N 2.686 122.742 119.914 0.236 0.000 2.435 98 V HA 0.201 4.323 4.120 0.004 0.000 0.290 98 V C 0.150 176.409 176.094 0.276 0.000 1.030 98 V CA -0.756 61.681 62.300 0.228 0.000 0.881 98 V CB 1.503 33.429 31.823 0.173 0.000 0.983 98 V HN 0.861 nan 8.190 nan 0.000 0.445 99 S N 4.482 120.338 115.700 0.261 0.000 2.608 99 S HA 0.786 5.259 4.470 0.004 0.000 0.291 99 S C -1.242 173.530 174.600 0.287 0.000 1.146 99 S CA -0.583 57.714 58.200 0.162 0.000 1.043 99 S CB 1.450 64.672 63.200 0.037 0.000 1.037 99 S HN 0.438 nan 8.310 nan 0.000 0.520 100 Y N 0.729 121.045 120.300 0.025 0.000 2.485 100 Y HA 0.611 5.163 4.550 0.003 0.000 0.345 100 Y C -2.569 173.305 175.900 -0.043 0.000 0.998 100 Y CA -2.721 55.372 58.100 -0.013 0.000 1.059 100 Y CB 1.667 40.144 38.460 0.028 0.000 1.234 100 Y HN 0.509 nan 8.280 nan 0.000 0.461 101 P HA 0.375 nan 4.420 nan 0.000 0.274 101 P C -0.813 176.496 177.300 0.015 0.000 1.237 101 P CA -0.142 62.971 63.100 0.021 0.000 0.793 101 P CB 1.061 32.746 31.700 -0.025 0.000 0.977 102 L N 0.672 121.904 121.223 0.014 0.000 2.301 102 L HA 0.608 4.951 4.340 0.004 0.000 0.264 102 L C -0.471 176.416 176.870 0.028 0.000 1.016 102 L CA -1.211 53.641 54.840 0.020 0.000 0.821 102 L CB 1.572 43.671 42.059 0.067 0.000 1.346 102 L HN 0.187 nan 8.230 nan 0.000 0.429 103 L N 1.841 123.092 121.223 0.047 0.000 2.322 103 L HA 0.478 4.820 4.340 0.004 0.000 0.281 103 L C -0.514 176.421 176.870 0.108 0.000 1.014 103 L CA -0.091 54.786 54.840 0.062 0.000 0.815 103 L CB 1.322 43.408 42.059 0.045 0.000 1.247 103 L HN 0.469 nan 8.230 nan 0.000 0.421 104 K N 3.223 123.685 120.400 0.103 0.000 2.185 104 K HA 0.583 4.906 4.320 0.004 0.000 0.269 104 K C -1.184 175.498 176.600 0.136 0.000 0.987 104 K CA -0.365 55.988 56.287 0.110 0.000 0.865 104 K CB 1.119 33.656 32.500 0.062 0.000 1.090 104 K HN 0.747 nan 8.250 nan 0.000 0.450 105 T N 2.641 117.286 114.554 0.152 0.000 2.807 105 T HA 0.294 4.646 4.350 0.004 0.000 0.279 105 T C -0.927 173.790 174.700 0.028 0.000 0.993 105 T CA -0.496 61.656 62.100 0.086 0.000 0.970 105 T CB 1.624 70.605 68.868 0.189 0.000 0.950 105 T HN 0.506 nan 8.240 nan 0.000 0.441 106 T N 2.741 117.225 114.554 -0.116 0.000 2.807 106 T HA 0.579 4.931 4.350 0.004 0.000 0.279 106 T C -0.456 174.118 174.700 -0.210 0.000 0.993 106 T CA -0.541 61.480 62.100 -0.132 0.000 0.970 106 T CB 1.206 69.993 68.868 -0.135 0.000 0.950 106 T HN 0.336 nan 8.240 nan 0.000 0.441 107 V N 4.513 124.304 119.914 -0.204 0.000 2.448 107 V HA 0.470 4.592 4.120 0.004 0.000 0.295 107 V C -0.283 175.471 176.094 -0.567 0.000 1.025 107 V CA -0.958 61.112 62.300 -0.383 0.000 0.859 107 V CB 1.609 33.200 31.823 -0.388 0.000 0.988 107 V HN 0.745 nan 8.190 nan 0.000 0.431 108 K N 4.807 124.884 120.400 -0.538 0.000 2.274 108 K HA 0.665 4.988 4.320 0.004 0.000 0.262 108 K C -1.447 174.899 176.600 -0.423 0.000 0.961 108 K CA -0.607 55.424 56.287 -0.427 0.000 0.833 108 K CB 1.975 34.356 32.500 -0.198 0.000 1.102 108 K HN 0.521 nan 8.250 nan 0.000 0.436 116 A N 1.447 124.289 122.820 0.037 0.000 2.317 116 A HA 0.976 5.298 4.320 0.004 0.000 0.327 116 A C 0.447 177.870 177.584 -0.268 0.000 1.178 116 A CA 0.039 52.043 52.037 -0.055 0.000 0.817 116 A CB 0.969 20.073 19.000 0.174 0.000 1.189 116 A HN 1.752 nan 8.150 nan 0.000 0.489 117 T N -0.783 113.502 114.554 -0.448 0.000 2.887 117 T HA 0.762 5.115 4.350 0.004 0.000 0.288 117 T C -1.071 173.249 174.700 -0.634 0.000 1.021 117 T CA -0.489 61.381 62.100 -0.383 0.000 1.000 117 T CB 0.966 69.735 68.868 -0.165 0.000 1.034 117 T HN 0.447 nan 8.240 nan 0.000 0.467 118 Y N 0.340 120.669 120.300 0.048 0.000 2.492 118 Y HA 0.599 5.151 4.550 0.004 0.000 0.346 118 Y C -0.385 175.576 175.900 0.102 0.000 0.997 118 Y CA -1.297 56.855 58.100 0.087 0.000 1.025 118 Y CB 1.940 40.460 38.460 0.100 0.000 1.263 118 Y HN 0.630 nan 8.280 nan 0.000 0.454 119 L N 2.901 124.289 121.223 0.274 0.000 2.307 119 L HA 0.858 5.200 4.340 0.004 0.000 0.282 119 L C -0.252 176.820 176.870 0.338 0.000 1.051 119 L CA -0.748 54.237 54.840 0.241 0.000 0.804 119 L CB 1.328 43.488 42.059 0.168 0.000 1.197 119 L HN 0.829 nan 8.230 nan 0.000 0.431 120 A N 2.750 125.726 122.820 0.261 0.000 2.355 120 A HA 0.488 4.810 4.320 0.004 0.000 0.317 120 A C -0.052 177.565 177.584 0.055 0.000 1.094 120 A CA -0.495 51.681 52.037 0.232 0.000 0.764 120 A CB 1.559 20.658 19.000 0.164 0.000 1.230 120 A HN 0.697 nan 8.150 nan 0.000 0.448 121 L N 1.643 122.802 121.223 -0.107 0.000 2.307 121 L HA 0.186 4.529 4.340 0.004 0.000 0.211 121 L C 1.116 177.947 176.870 -0.065 0.000 1.099 121 L CA 1.811 56.431 54.840 -0.367 0.000 0.816 121 L CB -0.365 41.140 42.059 -0.924 0.000 0.952 121 L HN 0.734 nan 8.230 nan 0.000 0.455 122 N N -1.055 117.677 118.700 0.053 0.000 2.638 122 N HA 0.169 4.911 4.740 0.004 0.000 0.220 122 N C -0.364 175.185 175.510 0.065 0.000 1.031 122 N CA 0.651 53.765 53.050 0.107 0.000 1.062 122 N CB 0.401 38.990 38.487 0.169 0.000 1.406 122 N HN 0.308 nan 8.380 nan 0.000 0.495 123 E N -1.624 118.621 120.200 0.074 0.000 2.447 123 E HA 0.529 4.882 4.350 0.004 0.000 0.279 123 E C -1.453 175.174 176.600 0.044 0.000 1.053 123 E CA -0.781 55.639 56.400 0.034 0.000 0.840 123 E CB 1.500 31.230 29.700 0.050 0.000 1.409 123 E HN -0.061 nan 8.360 nan 0.000 0.461 124 S N -0.025 115.674 115.700 -0.003 0.000 2.532 124 S HA 0.747 5.220 4.470 0.004 0.000 0.299 124 S C -1.071 173.528 174.600 -0.001 0.000 1.105 124 S CA -0.373 57.851 58.200 0.040 0.000 1.018 124 S CB 0.693 63.998 63.200 0.175 0.000 1.021 124 S HN 0.598 nan 8.310 nan 0.000 0.483 125 T N 0.712 115.288 114.554 0.037 0.000 2.912 125 T HA 0.805 5.157 4.350 0.004 0.000 0.288 125 T C -0.890 173.819 174.700 0.014 0.000 1.030 125 T CA -0.699 61.410 62.100 0.016 0.000 1.020 125 T CB 1.334 70.247 68.868 0.076 0.000 1.056 125 T HN 0.403 nan 8.240 nan 0.000 0.480 126 V N 2.122 122.008 119.914 -0.046 0.000 2.531 126 V HA 0.624 4.747 4.120 0.004 0.000 0.301 126 V C -0.233 175.644 176.094 -0.363 0.000 1.034 126 V CA -0.830 61.416 62.300 -0.091 0.000 0.865 126 V CB 1.438 33.255 31.823 -0.011 0.000 0.995 126 V HN 0.965 nan 8.190 nan 0.000 0.424 127 K N 1.649 121.902 120.400 -0.244 0.000 2.378 127 K HA 0.741 5.063 4.320 0.004 0.000 0.244 127 K C -0.153 176.402 176.600 -0.074 0.000 1.039 127 K CA -0.657 55.406 56.287 -0.373 0.000 0.863 127 K CB 2.225 34.633 32.500 -0.153 0.000 1.326 127 K HN 0.786 nan 8.250 nan 0.000 0.460 128 S N -0.564 115.132 115.700 -0.008 0.000 2.652 128 S HA 0.206 4.678 4.470 0.004 0.000 0.270 128 S C 0.780 175.398 174.600 0.030 0.000 1.243 128 S CA -0.541 57.722 58.200 0.106 0.000 0.999 128 S CB 1.570 64.876 63.200 0.177 0.000 0.973 128 S HN 0.510 nan 8.310 nan 0.000 0.544 129 S N 1.442 117.134 115.700 -0.014 0.000 2.426 129 S HA 0.045 4.517 4.470 0.004 0.000 0.220 129 S C 1.636 176.240 174.600 0.007 0.000 1.040 129 S CA 1.469 59.666 58.200 -0.005 0.000 1.094 129 S CB -1.036 62.148 63.200 -0.027 0.000 1.072 129 S HN 1.060 nan 8.310 nan 0.000 0.415 130 G N -0.395 108.408 108.800 0.005 0.000 2.512 130 G HA2 0.444 4.406 3.960 0.004 0.000 0.193 130 G HA3 0.444 4.406 3.960 0.004 0.000 0.193 130 G C 0.437 175.350 174.900 0.022 0.000 1.278 130 G CA 0.330 45.439 45.100 0.014 0.000 0.722 130 G HN 0.713 nan 8.290 nan 0.000 0.925 131 G N 1.038 109.847 108.800 0.015 0.000 2.683 131 G HA2 0.475 4.437 3.960 0.004 0.000 0.260 131 G HA3 0.475 4.437 3.960 0.004 0.000 0.260 131 G C -1.988 172.942 174.900 0.050 0.000 1.238 131 G CA -0.664 44.448 45.100 0.021 0.000 0.934 131 G HN 0.128 nan 8.290 nan 0.000 0.534 132 P HA 0.025 nan 4.420 nan 0.000 0.266 132 P C -0.930 176.447 177.300 0.128 0.000 1.193 132 P CA 0.056 63.191 63.100 0.058 0.000 0.770 132 P CB 0.466 32.168 31.700 0.003 0.000 0.836 133 F N 4.211 124.170 119.950 0.015 0.000 2.371 133 F HA 0.378 4.907 4.527 0.004 0.000 0.363 133 F C -0.893 174.957 175.800 0.083 0.000 1.122 133 F CA -0.670 57.392 58.000 0.103 0.000 1.129 133 F CB 0.563 39.677 39.000 0.191 0.000 1.173 133 F HN -0.009 nan 8.300 nan 0.000 0.489 134 V N 6.995 126.689 119.914 -0.367 0.000 2.638 134 V HA 0.708 4.830 4.120 0.004 0.000 0.306 134 V C -1.008 174.897 176.094 -0.315 0.000 1.052 134 V CA -0.947 61.136 62.300 -0.361 0.000 0.885 134 V CB 1.493 33.211 31.823 -0.175 0.000 0.999 134 V HN 0.600 nan 8.190 nan 0.000 0.424 135 V N 2.529 122.290 119.914 -0.255 0.000 2.969 135 V HA 0.489 4.611 4.120 0.004 0.000 0.304 135 V C -1.383 174.732 176.094 0.036 0.000 1.192 135 V CA -0.513 61.721 62.300 -0.111 0.000 0.962 135 V CB 2.604 34.294 31.823 -0.222 0.000 1.045 135 V HN 0.949 nan 8.190 nan 0.000 0.428 136 D N 3.169 123.616 120.400 0.079 0.000 2.308 136 D HA 0.362 5.004 4.640 0.004 0.000 0.251 136 D C -0.446 175.900 176.300 0.077 0.000 1.127 136 D CA 0.226 54.313 54.000 0.146 0.000 0.876 136 D CB 2.012 42.941 40.800 0.216 0.000 1.176 136 D HN 0.268 nan 8.370 nan 0.000 0.446 137 V N 3.377 123.319 119.914 0.046 0.000 2.347 137 V HA 0.216 4.339 4.120 0.004 0.000 0.280 137 V C 0.236 176.338 176.094 0.014 0.000 1.021 137 V CA -0.682 61.641 62.300 0.038 0.000 0.847 137 V CB 1.628 33.519 31.823 0.113 0.000 0.990 137 V HN 0.220 nan 8.190 nan 0.000 0.444 138 V N 6.928 126.853 119.914 0.017 0.000 2.384 138 V HA 0.521 4.644 4.120 0.004 0.000 0.287 138 V C -0.150 175.941 176.094 -0.005 0.000 1.020 138 V CA -0.409 61.912 62.300 0.035 0.000 0.850 138 V CB 1.783 33.633 31.823 0.045 0.000 0.987 138 V HN 0.671 nan 8.190 nan 0.000 0.436 139 I N 4.710 125.293 120.570 0.022 0.000 2.362 139 I HA 0.447 4.620 4.170 0.004 0.000 0.289 139 I C 0.216 176.329 176.117 -0.006 0.000 0.994 139 I CA -0.630 60.659 61.300 -0.018 0.000 1.158 139 I CB 1.478 39.484 38.000 0.010 0.000 1.315 139 I HN 0.631 nan 8.210 nan 0.000 0.451 140 N N 5.074 123.740 118.700 -0.056 0.000 2.727 140 N HA -0.223 4.519 4.740 0.004 0.000 0.249 140 N C -0.189 175.302 175.510 -0.031 0.000 1.048 140 N CA 1.250 54.254 53.050 -0.077 0.000 0.714 140 N CB -0.839 37.558 38.487 -0.150 0.000 0.959 140 N HN 0.786 nan 8.380 nan 0.000 0.544 141 D N -2.531 117.861 120.400 -0.013 0.000 2.911 141 D HA -0.201 4.441 4.640 0.004 0.000 0.199 141 D C -0.103 176.222 176.300 0.042 0.000 1.041 141 D CA 1.159 55.165 54.000 0.009 0.000 1.013 141 D CB -1.216 39.584 40.800 -0.000 0.000 1.093 141 D HN 0.610 nan 8.370 nan 0.000 0.431 142 I N 0.831 121.439 120.570 0.064 0.000 2.389 142 I HA 0.191 4.364 4.170 0.004 0.000 0.288 142 I C 0.630 176.846 176.117 0.165 0.000 0.999 142 I CA -1.059 60.307 61.300 0.110 0.000 1.129 142 I CB 1.468 39.530 38.000 0.103 0.000 1.288 142 I HN -0.066 nan 8.210 nan 0.000 0.444 143 H N 5.039 124.166 119.070 0.095 0.000 3.094 143 H HA -0.072 4.486 4.556 0.004 0.000 0.320 143 H C -0.198 175.241 175.328 0.184 0.000 1.000 143 H CA 0.860 56.979 56.048 0.118 0.000 1.413 143 H CB 0.657 30.460 29.762 0.070 0.000 1.405 143 H HN 0.559 nan 8.280 nan 0.000 0.586 144 F N 3.210 122.886 119.950 -0.458 0.000 2.532 144 F HA 0.243 4.772 4.527 0.004 0.000 0.278 144 F C -0.011 175.607 175.800 -0.304 0.000 0.975 144 F CA 0.752 58.612 58.000 -0.233 0.000 1.292 144 F CB 0.510 39.463 39.000 -0.079 0.000 1.112 144 F HN 0.786 nan 8.300 nan 0.000 0.703 145 E N 0.184 120.111 120.200 -0.455 0.000 2.423 145 E HA 0.269 4.622 4.350 0.004 0.000 0.280 145 E C -1.326 175.234 176.600 -0.067 0.000 1.030 145 E CA -1.100 55.155 56.400 -0.243 0.000 0.812 145 E CB 1.659 31.326 29.700 -0.055 0.000 1.313 145 E HN 0.122 nan 8.360 nan 0.000 0.456 146 R N 1.915 122.519 120.500 0.175 0.000 2.246 146 R HA 0.335 4.678 4.340 0.004 0.000 0.332 146 R C -1.523 174.928 176.300 0.251 0.000 0.974 146 R CA -0.533 55.723 56.100 0.260 0.000 0.837 146 R CB 0.541 31.028 30.300 0.312 0.000 1.145 146 R HN 0.528 nan 8.270 nan 0.000 0.467 147 F N 4.370 124.349 119.950 0.048 0.000 2.404 147 F HA 0.395 4.925 4.527 0.004 0.000 0.345 147 F C -0.309 175.387 175.800 -0.173 0.000 1.110 147 F CA -0.480 57.517 58.000 -0.005 0.000 1.130 147 F CB 0.779 39.794 39.000 0.025 0.000 1.129 147 F HN 0.486 nan 8.300 nan 0.000 0.500 148 R N 4.651 124.603 120.500 -0.913 0.000 2.561 148 R HA 0.795 5.137 4.340 0.004 0.000 0.297 148 R C -0.775 174.896 176.300 -1.048 0.000 0.969 148 R CA -0.304 55.237 56.100 -0.933 0.000 0.879 148 R CB 1.615 31.122 30.300 -1.321 0.000 1.178 148 R HN 0.948 nan 8.270 nan 0.000 0.445 149 G N 1.824 110.365 108.800 -0.432 0.000 2.356 149 G HA2 0.011 3.974 3.960 0.004 0.000 0.281 149 G HA3 0.011 3.974 3.960 0.004 0.000 0.281 149 G C -0.831 174.259 174.900 0.317 0.000 1.246 149 G CA -0.375 44.656 45.100 -0.116 0.000 0.889 149 G HN 0.492 nan 8.290 nan 0.000 0.486 150 D N -0.240 120.348 120.400 0.313 0.000 2.162 150 D HA 0.391 5.033 4.640 0.004 0.000 0.203 150 D C 1.238 177.593 176.300 0.092 0.000 0.967 150 D CA 2.161 56.284 54.000 0.206 0.000 0.840 150 D CB 0.381 41.256 40.800 0.124 0.000 0.972 150 D HN 0.970 nan 8.370 nan 0.000 0.482 151 G N -1.343 107.589 108.800 0.219 0.000 2.322 151 G HA2 0.457 4.419 3.960 0.004 0.000 0.295 151 G HA3 0.457 4.419 3.960 0.004 0.000 0.295 151 G C -1.981 172.820 174.900 -0.165 0.000 1.369 151 G CA -0.844 44.109 45.100 -0.244 0.000 0.821 151 G HN 0.038 nan 8.290 nan 0.000 0.536 152 L N -0.601 120.463 121.223 -0.265 0.000 2.388 152 L HA 0.730 5.073 4.340 0.004 0.000 0.264 152 L C -0.692 176.050 176.870 -0.212 0.000 0.998 152 L CA -0.913 53.759 54.840 -0.280 0.000 0.817 152 L CB 2.498 44.399 42.059 -0.263 0.000 1.338 152 L HN 0.765 nan 8.230 nan 0.000 0.414 153 C N 3.742 122.895 119.300 -0.245 0.000 2.397 153 C HA 0.706 5.169 4.460 0.004 0.000 0.325 153 C C -0.385 174.430 174.990 -0.292 0.000 1.201 153 C CA -0.597 58.276 59.018 -0.241 0.000 1.377 153 C CB 1.087 28.658 27.740 -0.282 0.000 2.038 153 C HN 0.804 nan 8.230 nan 0.000 0.457 154 M N 5.517 124.873 119.600 -0.407 0.000 2.088 154 M HA 0.514 4.997 4.480 0.004 0.000 0.346 154 M C -0.018 176.123 176.300 -0.265 0.000 1.111 154 M CA 0.515 55.536 55.300 -0.466 0.000 1.017 154 M CB 1.203 33.206 32.600 -0.995 0.000 1.568 154 M HN 0.777 nan 8.290 nan 0.000 0.445 155 S N 2.456 118.055 115.700 -0.169 0.000 2.593 155 S HA 0.786 5.259 4.470 0.004 0.000 0.297 155 S C -0.154 174.397 174.600 -0.081 0.000 1.112 155 S CA -0.553 57.589 58.200 -0.096 0.000 1.043 155 S CB 0.837 63.990 63.200 -0.078 0.000 1.054 155 S HN 0.831 nan 8.310 nan 0.000 0.516 156 T N 2.197 116.718 114.554 -0.055 0.000 2.788 156 T HA 0.381 4.733 4.350 0.004 0.000 0.287 156 T C -2.010 172.631 174.700 -0.098 0.000 1.007 156 T CA -1.267 60.795 62.100 -0.063 0.000 1.005 156 T CB 0.265 69.107 68.868 -0.042 0.000 1.012 156 T HN 0.351 nan 8.240 nan 0.000 0.530 157 P HA -0.133 nan 4.420 nan 0.000 0.215 157 P C 2.001 179.124 177.300 -0.294 0.000 1.157 157 P CA 1.694 64.658 63.100 -0.227 0.000 0.868 157 P CB -0.192 31.335 31.700 -0.289 0.000 0.788 158 S N -1.126 114.396 115.700 -0.298 0.000 2.423 158 S HA -0.039 4.433 4.470 0.004 0.000 0.231 158 S C 2.163 176.713 174.600 -0.084 0.000 1.014 158 S CA 1.213 59.271 58.200 -0.237 0.000 0.965 158 S CB -1.802 61.401 63.200 0.006 0.000 0.785 158 S HN 0.215 nan 8.310 nan 0.000 0.495 159 G N 1.599 110.383 108.800 -0.026 0.000 2.848 159 G HA2 0.052 4.015 3.960 0.004 0.000 0.208 159 G HA3 0.052 4.015 3.960 0.004 0.000 0.208 159 G C 1.373 176.248 174.900 -0.042 0.000 1.152 159 G CA 0.832 45.936 45.100 0.007 0.000 0.789 159 G HN 0.696 nan 8.290 nan 0.000 0.531 160 T N -1.323 113.175 114.554 -0.094 0.000 2.951 160 T HA -0.137 4.216 4.350 0.004 0.000 0.268 160 T C 2.310 176.953 174.700 -0.096 0.000 1.073 160 T CA 1.721 63.770 62.100 -0.084 0.000 1.134 160 T CB -0.569 68.251 68.868 -0.079 0.000 0.884 160 T HN 0.253 nan 8.240 nan 0.000 0.479 161 T N -0.803 113.650 114.554 -0.169 0.000 3.160 161 T HA 0.585 4.938 4.350 0.004 0.000 0.257 161 T C 1.229 175.921 174.700 -0.014 0.000 1.147 161 T CA 0.205 62.177 62.100 -0.213 0.000 1.064 161 T CB -0.225 68.180 68.868 -0.772 0.000 0.949 161 T HN 0.603 nan 8.240 nan 0.000 0.526 162 A N 0.555 123.383 122.820 0.013 0.000 3.658 162 A HA 0.563 4.886 4.320 0.004 0.000 0.188 162 A C 1.392 179.085 177.584 0.181 0.000 1.601 162 A CA -0.371 51.736 52.037 0.117 0.000 1.765 162 A CB -1.054 18.012 19.000 0.112 0.000 1.546 162 A HN 0.119 nan 8.150 nan 0.000 0.555 163 Y N 1.428 121.747 120.300 0.030 0.000 2.114 163 Y HA -0.263 4.289 4.550 0.004 0.000 0.282 163 Y C 2.331 178.226 175.900 -0.008 0.000 1.165 163 Y CA 2.171 60.281 58.100 0.018 0.000 1.148 163 Y CB -1.058 37.408 38.460 0.010 0.000 0.972 163 Y HN 0.731 nan 8.280 nan 0.000 0.504 164 N N 0.351 119.067 118.700 0.026 0.000 2.069 164 N HA -0.294 4.449 4.740 0.004 0.000 0.196 164 N C 2.032 177.492 175.510 -0.083 0.000 1.024 164 N CA 2.362 55.357 53.050 -0.091 0.000 0.869 164 N CB -0.413 38.033 38.487 -0.068 0.000 1.035 164 N HN 0.407 nan 8.380 nan 0.000 0.434 165 K N -0.288 120.084 120.400 -0.046 0.000 2.026 165 K HA -0.059 4.264 4.320 0.004 0.000 0.208 165 K C 1.865 178.432 176.600 -0.054 0.000 1.048 165 K CA 1.629 57.864 56.287 -0.088 0.000 0.929 165 K CB -0.203 32.200 32.500 -0.162 0.000 0.713 165 K HN 0.165 nan 8.250 nan 0.000 0.439 166 S N 1.080 116.799 115.700 0.031 0.000 2.419 166 S HA -0.102 4.370 4.470 0.004 0.000 0.235 166 S C 1.514 176.116 174.600 0.004 0.000 1.019 166 S CA 0.977 59.219 58.200 0.069 0.000 0.982 166 S CB -0.105 63.224 63.200 0.215 0.000 0.789 166 S HN 0.306 nan 8.310 nan 0.000 0.490 167 L N 0.333 121.508 121.223 -0.081 0.000 2.611 167 L HA 0.270 4.612 4.340 0.004 0.000 0.229 167 L C 1.592 178.416 176.870 -0.076 0.000 1.137 167 L CA 0.290 55.059 54.840 -0.119 0.000 0.901 167 L CB -0.256 41.649 42.059 -0.256 0.000 1.098 167 L HN 0.473 nan 8.230 nan 0.000 0.456 168 G N -0.058 108.704 108.800 -0.063 0.000 2.157 168 G HA2 -0.221 3.742 3.960 0.004 0.000 0.248 168 G HA3 -0.221 3.742 3.960 0.004 0.000 0.248 168 G C 0.592 175.456 174.900 -0.060 0.000 0.979 168 G CA -0.207 44.861 45.100 -0.053 0.000 0.650 168 G HN 0.499 nan 8.290 nan 0.000 0.529 169 G N 0.240 108.994 108.800 -0.076 0.000 2.491 169 G HA2 0.636 4.598 3.960 0.004 0.000 0.242 169 G HA3 0.636 4.598 3.960 0.004 0.000 0.242 169 G C 0.684 175.546 174.900 -0.064 0.000 1.266 169 G CA 0.714 45.771 45.100 -0.072 0.000 0.844 169 G HN 1.612 nan 8.290 nan 0.000 0.571 170 A N 1.454 124.246 122.820 -0.047 0.000 2.462 170 A HA 0.464 4.786 4.320 0.004 0.000 0.243 170 A C 0.493 178.075 177.584 -0.003 0.000 1.076 170 A CA -0.246 51.778 52.037 -0.022 0.000 0.773 170 A CB 0.204 19.197 19.000 -0.011 0.000 1.010 170 A HN 0.654 nan 8.150 nan 0.000 0.493 171 L N 2.595 123.849 121.223 0.051 0.000 2.290 171 L HA 0.378 4.720 4.340 0.004 0.000 0.284 171 L C 0.035 177.055 176.870 0.250 0.000 1.078 171 L CA 0.260 55.180 54.840 0.133 0.000 0.815 171 L CB 0.712 42.898 42.059 0.211 0.000 1.162 171 L HN 0.720 nan 8.230 nan 0.000 0.435 172 M N 2.043 121.720 119.600 0.127 0.000 2.393 172 M HA 0.296 4.778 4.480 0.004 0.000 0.316 172 M C -0.553 175.607 176.300 -0.233 0.000 1.087 172 M CA -0.856 54.484 55.300 0.066 0.000 0.937 172 M CB 2.227 34.799 32.600 -0.046 0.000 1.668 172 M HN 0.409 nan 8.290 nan 0.000 0.438 173 H N 4.722 123.601 119.070 -0.318 0.000 3.034 173 H HA 0.068 4.627 4.556 0.004 0.000 0.324 173 H C -1.612 173.266 175.328 -0.751 0.000 1.015 173 H CA -0.286 55.261 56.048 -0.835 0.000 1.429 173 H CB 0.868 30.417 29.762 -0.356 0.000 1.429 173 H HN 0.298 nan 8.280 nan 0.000 0.585 174 P HA -0.169 nan 4.420 nan 0.000 0.228 174 P C 1.080 177.945 177.300 -0.725 0.000 1.151 174 P CA 1.347 63.749 63.100 -1.164 0.000 0.770 174 P CB 0.112 30.653 31.700 -1.931 0.000 0.786 175 S N -0.897 114.605 115.700 -0.331 0.000 2.481 175 S HA -0.037 4.435 4.470 0.004 0.000 0.231 175 S C 1.005 175.582 174.600 -0.038 0.000 0.996 175 S CA 0.064 58.244 58.200 -0.033 0.000 0.942 175 S CB -1.159 62.152 63.200 0.185 0.000 0.768 175 S HN 0.058 nan 8.310 nan 0.000 0.520 176 I N 2.488 123.014 120.570 -0.073 0.000 2.496 176 I HA 0.136 4.308 4.170 0.004 0.000 0.285 176 I C 0.164 176.237 176.117 -0.074 0.000 1.080 176 I CA 0.011 61.278 61.300 -0.054 0.000 1.404 176 I CB 0.630 38.603 38.000 -0.045 0.000 1.403 176 I HN 0.223 nan 8.210 nan 0.000 0.539 177 E N 6.813 126.982 120.200 -0.051 0.000 1.963 177 E HA 0.577 4.929 4.350 0.004 0.000 0.274 177 E C -0.476 176.087 176.600 -0.063 0.000 1.061 177 E CA -0.319 56.048 56.400 -0.054 0.000 0.847 177 E CB 0.903 30.579 29.700 -0.041 0.000 1.083 177 E HN 0.715 nan 8.360 nan 0.000 0.402 178 A N 3.166 125.949 122.820 -0.062 0.000 2.566 178 A HA 0.666 4.988 4.320 0.004 0.000 0.290 178 A C -1.110 176.455 177.584 -0.032 0.000 1.071 178 A CA -0.943 51.066 52.037 -0.047 0.000 0.658 178 A CB 1.317 20.282 19.000 -0.059 0.000 1.285 178 A HN 0.510 nan 8.150 nan 0.000 0.427 179 M N -0.326 119.283 119.600 0.015 0.000 2.572 179 M HA 0.805 5.288 4.480 0.004 0.000 0.299 179 M C -0.947 175.389 176.300 0.060 0.000 1.205 179 M CA -0.524 54.782 55.300 0.009 0.000 0.876 179 M CB 2.161 34.752 32.600 -0.015 0.000 1.728 179 M HN 0.717 nan 8.290 nan 0.000 0.458 180 Q N 2.265 122.063 119.800 -0.004 0.000 2.310 180 Q HA 0.609 4.951 4.340 0.004 0.000 0.270 180 Q C -2.218 173.760 176.000 -0.037 0.000 1.025 180 Q CA -0.855 54.947 55.803 -0.002 0.000 0.772 180 Q CB 2.517 31.226 28.738 -0.049 0.000 1.253 180 Q HN 0.858 nan 8.270 nan 0.000 0.450 181 L N 4.079 125.319 121.223 0.028 0.000 2.275 181 L HA 0.567 4.910 4.340 0.004 0.000 0.288 181 L C -0.760 176.072 176.870 -0.063 0.000 1.046 181 L CA 0.232 55.045 54.840 -0.044 0.000 0.805 181 L CB 1.551 43.638 42.059 0.046 0.000 1.193 181 L HN 0.769 nan 8.230 nan 0.000 0.426 182 T N 0.813 115.293 114.554 -0.124 0.000 2.932 182 T HA 0.608 4.960 4.350 0.004 0.000 0.289 182 T C -0.359 174.257 174.700 -0.140 0.000 1.039 182 T CA -0.943 61.088 62.100 -0.115 0.000 1.024 182 T CB 1.423 70.207 68.868 -0.141 0.000 1.090 182 T HN 0.596 nan 8.240 nan 0.000 0.496 183 E N 1.071 121.234 120.200 -0.063 0.000 2.216 183 E HA 0.388 4.741 4.350 0.004 0.000 0.279 183 E C -0.757 175.865 176.600 0.037 0.000 0.997 183 E CA -0.553 55.853 56.400 0.010 0.000 0.817 183 E CB 1.481 31.322 29.700 0.235 0.000 1.096 183 E HN 0.537 nan 8.360 nan 0.000 0.393 184 M N 2.092 121.752 119.600 0.100 0.000 2.055 184 M HA 0.316 4.798 4.480 0.004 0.000 0.346 184 M C -0.261 176.178 176.300 0.232 0.000 1.074 184 M CA -0.240 55.119 55.300 0.100 0.000 1.009 184 M CB 1.271 33.892 32.600 0.035 0.000 1.423 184 M HN 0.770 nan 8.290 nan 0.000 0.410 185 A N 2.119 125.035 122.820 0.160 0.000 2.667 185 A HA -0.127 4.195 4.320 0.004 0.000 0.298 185 A C 0.589 178.237 177.584 0.107 0.000 1.483 185 A CA 0.662 52.770 52.037 0.119 0.000 0.738 185 A CB -2.188 16.867 19.000 0.092 0.000 1.067 185 A HN 0.924 nan 8.150 nan 0.000 0.451 186 S N -0.879 114.897 115.700 0.127 0.000 2.568 186 S HA 0.522 4.994 4.470 0.004 0.000 0.282 186 S C 0.050 174.578 174.600 -0.120 0.000 1.338 186 S CA 0.135 58.269 58.200 -0.109 0.000 1.045 186 S CB 0.595 63.818 63.200 0.038 0.000 0.873 186 S HN 0.949 nan 8.310 nan 0.000 0.516 187 I N 3.364 123.797 120.570 -0.229 0.000 2.325 187 I HA 0.284 4.456 4.170 0.004 0.000 0.291 187 I C 0.471 176.566 176.117 -0.038 0.000 1.019 187 I CA 0.158 61.397 61.300 -0.101 0.000 1.302 187 I CB 0.783 38.721 38.000 -0.103 0.000 1.401 187 I HN 0.677 nan 8.210 nan 0.000 0.485 188 N N 6.610 125.314 118.700 0.005 0.000 2.564 188 N HA 0.259 5.002 4.740 0.004 0.000 0.248 188 N C -0.571 174.957 175.510 0.030 0.000 0.986 188 N CA -0.145 52.921 53.050 0.028 0.000 0.921 188 N CB 0.840 39.342 38.487 0.025 0.000 1.136 188 N HN 0.622 nan 8.380 nan 0.000 0.509 189 N N 0.929 119.653 118.700 0.039 0.000 2.390 189 N HA 0.024 4.766 4.740 0.004 0.000 0.259 189 N C 0.462 175.969 175.510 -0.006 0.000 1.395 189 N CA -0.137 52.927 53.050 0.022 0.000 0.852 189 N CB -0.065 38.445 38.487 0.039 0.000 1.371 189 N HN 0.484 nan 8.380 nan 0.000 0.491 190 R N -0.986 119.505 120.500 -0.016 0.000 3.770 190 R HA -0.134 4.208 4.340 0.004 0.000 0.305 190 R C 0.348 176.596 176.300 -0.086 0.000 1.184 190 R CA 1.584 57.660 56.100 -0.041 0.000 0.823 190 R CB -3.159 27.121 30.300 -0.032 0.000 1.285 190 R HN 0.243 nan 8.270 nan 0.000 0.499 191 V N -3.523 116.311 119.914 -0.132 0.000 3.165 191 V HA 0.310 4.432 4.120 0.004 0.000 0.231 191 V C 0.402 176.228 176.094 -0.446 0.000 1.365 191 V CA 0.710 62.821 62.300 -0.316 0.000 1.286 191 V CB 0.560 32.135 31.823 -0.414 0.000 1.081 191 V HN 0.615 nan 8.190 nan 0.000 0.477 192 Y N 1.725 122.001 120.300 -0.040 0.000 2.631 192 Y HA 0.477 5.029 4.550 0.004 0.000 0.361 192 Y C 0.658 176.528 175.900 -0.050 0.000 0.941 192 Y CA -1.102 56.966 58.100 -0.054 0.000 1.327 192 Y CB 0.086 38.485 38.460 -0.101 0.000 1.299 192 Y HN -0.018 nan 8.280 nan 0.000 0.578 193 R N 1.639 122.177 120.500 0.064 0.000 2.446 193 R HA 0.123 4.465 4.340 0.004 0.000 0.314 193 R C 0.490 176.820 176.300 0.050 0.000 1.003 193 R CA 0.223 56.347 56.100 0.040 0.000 1.018 193 R CB 0.115 30.417 30.300 0.004 0.000 0.945 193 R HN 0.446 nan 8.270 nan 0.000 0.419 194 T N -1.250 113.346 114.554 0.070 0.000 2.949 194 T HA 0.281 4.633 4.350 0.004 0.000 0.287 194 T C 1.282 176.039 174.700 0.095 0.000 1.034 194 T CA -0.930 61.238 62.100 0.114 0.000 1.018 194 T CB 1.169 70.178 68.868 0.235 0.000 1.135 194 T HN 0.327 nan 8.240 nan 0.000 0.532 195 I N 1.178 121.834 120.570 0.142 0.000 2.394 195 I HA 0.151 4.324 4.170 0.004 0.000 0.251 195 I C 2.067 178.258 176.117 0.124 0.000 1.136 195 I CA 2.206 63.592 61.300 0.143 0.000 1.425 195 I CB -1.086 37.092 38.000 0.296 0.000 1.079 195 I HN 1.191 nan 8.210 nan 0.000 0.425 196 G N -0.831 108.055 108.800 0.143 0.000 3.444 196 G HA2 -0.345 3.617 3.960 0.004 0.000 0.222 196 G HA3 -0.345 3.617 3.960 0.004 0.000 0.222 196 G C 0.791 175.742 174.900 0.085 0.000 1.358 196 G CA 0.371 45.537 45.100 0.109 0.000 0.880 196 G HN 0.501 nan 8.290 nan 0.000 0.555 197 S N 3.970 119.713 115.700 0.071 0.000 2.558 197 S HA 0.437 4.910 4.470 0.004 0.000 0.288 197 S C -1.895 172.723 174.600 0.030 0.000 1.318 197 S CA -0.146 58.078 58.200 0.039 0.000 1.056 197 S CB 1.086 64.304 63.200 0.030 0.000 0.853 197 S HN 0.497 nan 8.310 nan 0.000 0.505 198 P HA 0.198 nan 4.420 nan 0.000 0.267 198 P C -0.912 176.352 177.300 -0.061 0.000 1.200 198 P CA 0.020 63.103 63.100 -0.029 0.000 0.772 198 P CB 0.319 31.992 31.700 -0.044 0.000 0.855 199 L N 2.052 123.227 121.223 -0.079 0.000 2.365 199 L HA 0.543 4.886 4.340 0.004 0.000 0.273 199 L C -0.541 176.159 176.870 -0.282 0.000 1.000 199 L CA -1.133 53.563 54.840 -0.240 0.000 0.819 199 L CB 2.150 44.030 42.059 -0.298 0.000 1.284 199 L HN 0.026 nan 8.230 nan 0.000 0.418 200 V N 2.969 122.618 119.914 -0.441 0.000 2.350 200 V HA 0.420 4.542 4.120 0.004 0.000 0.285 200 V C -0.545 175.259 176.094 -0.482 0.000 1.014 200 V CA -0.364 61.758 62.300 -0.296 0.000 0.831 200 V CB 1.250 32.967 31.823 -0.178 0.000 1.000 200 V HN 0.372 nan 8.190 nan 0.000 0.433 201 F N 6.948 126.814 119.950 -0.139 0.000 2.422 201 F HA 0.637 5.166 4.527 0.004 0.000 0.333 201 F C -1.702 173.972 175.800 -0.211 0.000 1.095 201 F CA -2.485 55.406 58.000 -0.181 0.000 1.038 201 F CB 1.408 40.350 39.000 -0.098 0.000 1.156 201 F HN 0.301 nan 8.300 nan 0.000 0.483 202 P HA 0.150 nan 4.420 nan 0.000 0.282 202 P C -0.896 176.349 177.300 -0.092 0.000 1.287 202 P CA -0.700 62.302 63.100 -0.164 0.000 0.792 202 P CB 0.835 32.382 31.700 -0.254 0.000 1.163 203 K N -0.094 120.230 120.400 -0.127 0.000 2.494 203 K HA -0.064 4.258 4.320 0.004 0.000 0.273 203 K C 0.502 177.001 176.600 -0.169 0.000 0.970 203 K CA 0.487 56.609 56.287 -0.275 0.000 0.963 203 K CB -0.317 31.859 32.500 -0.541 0.000 0.913 203 K HN 0.663 nan 8.250 nan 0.000 0.502 204 H N -1.322 117.823 119.070 0.125 0.000 3.642 204 H HA -0.192 4.366 4.556 0.004 0.000 0.185 204 H C -0.197 175.239 175.328 0.180 0.000 0.992 204 H CA 0.944 57.072 56.048 0.135 0.000 1.216 204 H CB -1.568 28.269 29.762 0.125 0.000 1.055 204 H HN 0.685 nan 8.280 nan 0.000 0.351 205 H N 0.265 119.394 119.070 0.099 0.000 2.548 205 H HA 0.442 5.001 4.556 0.004 0.000 0.331 205 H C 0.440 175.752 175.328 -0.027 0.000 1.093 205 H CA 0.115 56.207 56.048 0.073 0.000 1.367 205 H CB 2.142 32.008 29.762 0.172 0.000 1.455 205 H HN 0.090 nan 8.280 nan 0.000 0.519 206 V N 3.091 122.995 119.914 -0.017 0.000 2.540 206 V HA 0.405 4.528 4.120 0.004 0.000 0.302 206 V C -0.710 175.278 176.094 -0.177 0.000 1.035 206 V CA -0.618 61.630 62.300 -0.087 0.000 0.873 206 V CB 1.456 33.244 31.823 -0.058 0.000 0.992 206 V HN 0.398 nan 8.190 nan 0.000 0.428 207 V N 5.269 125.036 119.914 -0.246 0.000 2.394 207 V HA 0.586 4.708 4.120 0.004 0.000 0.282 207 V C 0.369 176.384 176.094 -0.131 0.000 1.031 207 V CA 0.061 62.205 62.300 -0.259 0.000 0.881 207 V CB 1.610 33.175 31.823 -0.431 0.000 0.982 207 V HN 1.058 nan 8.190 nan 0.000 0.451 208 S N 5.944 121.575 115.700 -0.115 0.000 2.498 208 S HA 0.657 5.129 4.470 0.004 0.000 0.317 208 S C -0.801 173.742 174.600 -0.095 0.000 1.090 208 S CA -0.638 57.490 58.200 -0.121 0.000 1.089 208 S CB 0.488 63.634 63.200 -0.090 0.000 0.997 208 S HN 0.568 nan 8.310 nan 0.000 0.470 209 L N 5.120 126.257 121.223 -0.143 0.000 2.257 209 L HA 0.495 4.838 4.340 0.004 0.000 0.290 209 L C 0.000 176.779 176.870 -0.151 0.000 1.044 209 L CA -0.416 54.349 54.840 -0.125 0.000 0.810 209 L CB 1.196 43.168 42.059 -0.144 0.000 1.193 209 L HN 0.581 nan 8.230 nan 0.000 0.425 210 Q N 5.325 125.082 119.800 -0.073 0.000 2.333 210 Q HA 0.387 4.729 4.340 0.004 0.000 0.268 210 Q C -2.321 173.688 176.000 0.015 0.000 1.007 210 Q CA -2.021 53.761 55.803 -0.036 0.000 0.810 210 Q CB 2.344 31.089 28.738 0.012 0.000 1.264 210 Q HN 0.343 nan 8.270 nan 0.000 0.452 211 P HA -0.073 nan 4.420 nan 0.000 0.269 211 P C -0.215 177.170 177.300 0.142 0.000 1.217 211 P CA 0.028 63.266 63.100 0.230 0.000 0.783 211 P CB 1.203 33.135 31.700 0.386 0.000 0.898 212 V N 1.011 121.004 119.914 0.132 0.000 3.204 212 V HA 0.108 4.230 4.120 0.004 0.000 0.218 212 V C 1.950 178.089 176.094 0.074 0.000 1.159 212 V CA 1.757 64.109 62.300 0.088 0.000 1.282 212 V CB -1.222 30.648 31.823 0.079 0.000 1.225 212 V HN 0.642 nan 8.190 nan 0.000 0.509 213 N N 0.036 118.772 118.700 0.060 0.000 2.365 213 N HA 0.412 5.154 4.740 0.004 0.000 0.257 213 N C -0.416 175.105 175.510 0.017 0.000 1.287 213 N CA 0.449 53.523 53.050 0.040 0.000 0.882 213 N CB 0.696 39.205 38.487 0.036 0.000 1.250 213 N HN 0.580 nan 8.380 nan 0.000 0.507 214 D N -1.634 118.772 120.400 0.010 0.000 2.871 214 D HA 0.438 5.081 4.640 0.004 0.000 0.209 214 D C 0.129 176.357 176.300 -0.120 0.000 1.292 214 D CA 0.125 54.084 54.000 -0.067 0.000 0.869 214 D CB 1.257 41.987 40.800 -0.116 0.000 1.663 214 D HN 0.106 nan 8.370 nan 0.000 0.557 215 K N 1.778 122.128 120.400 -0.083 0.000 2.373 215 K HA 0.308 4.631 4.320 0.004 0.000 0.202 215 K C -0.064 176.521 176.600 -0.025 0.000 1.025 215 K CA 0.006 56.340 56.287 0.078 0.000 1.115 215 K CB -0.043 32.545 32.500 0.146 0.000 0.858 215 K HN 0.445 nan 8.250 nan 0.000 0.525 216 D N -0.022 120.147 120.400 -0.385 0.000 2.303 216 D HA 0.605 5.248 4.640 0.004 0.000 0.236 216 D C -1.021 174.967 176.300 -0.519 0.000 1.068 216 D CA -0.288 53.569 54.000 -0.239 0.000 0.830 216 D CB 0.791 41.529 40.800 -0.104 0.000 1.109 216 D HN 0.267 nan 8.370 nan 0.000 0.496 217 F N 0.688 120.735 119.950 0.161 0.000 2.556 217 F HA 0.275 4.805 4.527 0.004 0.000 0.314 217 F C 0.435 176.316 175.800 0.135 0.000 1.106 217 F CA -1.104 56.985 58.000 0.149 0.000 0.911 217 F CB 1.637 40.728 39.000 0.153 0.000 1.190 217 F HN -0.082 nan 8.300 nan 0.000 0.448 218 Q N 3.567 123.507 119.800 0.234 0.000 2.324 218 Q HA 0.385 4.727 4.340 0.004 0.000 0.257 218 Q C -0.558 175.534 176.000 0.152 0.000 1.080 218 Q CA 0.164 56.062 55.803 0.158 0.000 0.907 218 Q CB 0.846 29.626 28.738 0.071 0.000 1.274 218 Q HN 0.584 nan 8.270 nan 0.000 0.434 219 I N 1.629 122.313 120.570 0.190 0.000 2.412 219 I HA 0.278 4.450 4.170 0.004 0.000 0.296 219 I C 0.081 176.212 176.117 0.025 0.000 0.987 219 I CA -0.431 60.916 61.300 0.079 0.000 1.180 219 I CB 1.822 39.797 38.000 -0.042 0.000 1.340 219 I HN 0.305 nan 8.210 nan 0.000 0.455 220 S N 4.687 120.377 115.700 -0.016 0.000 2.503 220 S HA 0.656 5.129 4.470 0.004 0.000 0.301 220 S C -0.590 173.967 174.600 -0.072 0.000 1.087 220 S CA -0.654 57.516 58.200 -0.050 0.000 1.042 220 S CB 2.347 65.537 63.200 -0.016 0.000 1.043 220 S HN 0.304 nan 8.310 nan 0.000 0.489 221 V N 3.430 123.266 119.914 -0.130 0.000 2.419 221 V HA 0.328 4.450 4.120 0.004 0.000 0.287 221 V C -0.202 175.813 176.094 -0.131 0.000 1.017 221 V CA -0.573 61.674 62.300 -0.088 0.000 0.844 221 V CB 0.930 32.688 31.823 -0.108 0.000 1.011 221 V HN 1.021 nan 8.190 nan 0.000 0.429 222 D N 2.671 123.070 120.400 -0.002 0.000 3.608 222 D HA -0.307 4.336 4.640 0.004 0.000 0.152 222 D C 1.608 177.889 176.300 -0.031 0.000 0.971 222 D CA 2.108 56.138 54.000 0.049 0.000 1.072 222 D CB -0.478 40.438 40.800 0.193 0.000 0.507 222 D HN 0.866 nan 8.370 nan 0.000 0.520 223 H N 0.430 119.487 119.070 -0.021 0.000 2.421 223 H HA 0.008 4.566 4.556 0.004 0.000 0.298 223 H C 1.410 176.701 175.328 -0.061 0.000 1.087 223 H CA 0.697 56.721 56.048 -0.039 0.000 1.330 223 H CB -0.468 29.271 29.762 -0.038 0.000 1.388 223 H HN 0.313 nan 8.280 nan 0.000 0.526 224 L N 1.321 122.254 121.223 -0.484 0.000 2.326 224 L HA 0.355 4.697 4.340 0.004 0.000 0.278 224 L C -0.135 176.625 176.870 -0.184 0.000 1.092 224 L CA -0.102 54.554 54.840 -0.307 0.000 0.810 224 L CB 1.765 43.570 42.059 -0.424 0.000 1.153 224 L HN 0.148 nan 8.230 nan 0.000 0.439 225 S N 5.393 121.030 115.700 -0.105 0.000 2.779 225 S HA 0.640 5.112 4.470 0.004 0.000 0.293 225 S C -0.927 173.646 174.600 -0.046 0.000 1.150 225 S CA -0.620 57.542 58.200 -0.063 0.000 1.057 225 S CB 0.516 63.694 63.200 -0.036 0.000 1.021 225 S HN 0.611 nan 8.310 nan 0.000 0.485 226 I N 4.511 125.060 120.570 -0.034 0.000 2.646 226 I HA 0.622 4.795 4.170 0.004 0.000 0.299 226 I C -1.252 174.857 176.117 -0.013 0.000 1.036 226 I CA -0.909 60.345 61.300 -0.076 0.000 1.074 226 I CB 1.479 39.364 38.000 -0.191 0.000 1.258 226 I HN 0.530 nan 8.210 nan 0.000 0.430 227 L N 7.497 128.692 121.223 -0.046 0.000 2.283 227 L HA 0.373 4.715 4.340 0.004 0.000 0.287 227 L C -0.788 176.076 176.870 -0.010 0.000 1.073 227 L CA 0.072 54.931 54.840 0.032 0.000 0.822 227 L CB -0.423 41.645 42.059 0.015 0.000 1.186 227 L HN 0.703 nan 8.230 nan 0.000 0.436 228 H N 4.932 124.100 119.070 0.163 0.000 2.489 228 H HA 0.443 5.002 4.556 0.004 0.000 0.322 228 H C 0.235 175.710 175.328 0.244 0.000 1.091 228 H CA -0.467 55.737 56.048 0.260 0.000 1.291 228 H CB 0.910 30.916 29.762 0.406 0.000 1.436 228 H HN 0.705 nan 8.280 nan 0.000 0.480 229 R N 1.389 122.057 120.500 0.281 0.000 2.604 229 R HA 0.214 4.556 4.340 0.004 0.000 0.287 229 R C -0.047 176.412 176.300 0.264 0.000 0.970 229 R CA -0.709 55.509 56.100 0.197 0.000 0.946 229 R CB -0.201 30.145 30.300 0.077 0.000 1.127 229 R HN 0.836 nan 8.270 nan 0.000 0.473 230 D N 0.150 120.677 120.400 0.212 0.000 2.699 230 D HA -0.122 4.521 4.640 0.004 0.000 0.239 230 D C -0.329 176.145 176.300 0.290 0.000 1.136 230 D CA 1.087 55.213 54.000 0.210 0.000 0.668 230 D CB -1.885 39.008 40.800 0.155 0.000 1.060 230 D HN 0.436 nan 8.370 nan 0.000 0.429 231 V N 0.284 120.403 119.914 0.342 0.000 2.637 231 V HA 0.341 4.463 4.120 0.004 0.000 0.296 231 V C 1.790 177.985 176.094 0.168 0.000 1.046 231 V CA 1.221 63.671 62.300 0.250 0.000 1.066 231 V CB 1.308 33.304 31.823 0.289 0.000 0.968 231 V HN 0.454 nan 8.190 nan 0.000 0.483 232 Q N 3.175 123.000 119.800 0.041 0.000 2.396 232 Q HA 0.292 4.634 4.340 0.004 0.000 0.220 232 Q C 0.751 176.723 176.000 -0.047 0.000 0.900 232 Q CA 1.057 56.872 55.803 0.021 0.000 0.925 232 Q CB 0.492 29.235 28.738 0.008 0.000 1.065 232 Q HN 0.882 nan 8.270 nan 0.000 0.535 233 E N -1.391 118.729 120.200 -0.133 0.000 2.400 233 E HA 0.550 4.902 4.350 0.004 0.000 0.285 233 E C -1.928 174.496 176.600 -0.293 0.000 1.005 233 E CA -0.526 55.760 56.400 -0.191 0.000 0.816 233 E CB 1.501 31.112 29.700 -0.149 0.000 1.220 233 E HN 0.310 nan 8.360 nan 0.000 0.426 234 I N 3.339 123.698 120.570 -0.352 0.000 2.418 234 I HA 0.483 4.655 4.170 0.004 0.000 0.287 234 I C -0.219 175.587 176.117 -0.518 0.000 1.008 234 I CA -0.687 60.329 61.300 -0.473 0.000 1.104 234 I CB 1.746 39.415 38.000 -0.550 0.000 1.264 234 I HN 0.296 nan 8.210 nan 0.000 0.438 235 R N 5.443 125.639 120.500 -0.508 0.000 2.494 235 R HA 0.562 4.904 4.340 0.004 0.000 0.305 235 R C -1.843 174.170 176.300 -0.478 0.000 0.959 235 R CA -0.632 55.225 56.100 -0.404 0.000 0.864 235 R CB 1.541 31.706 30.300 -0.224 0.000 1.159 235 R HN 0.425 nan 8.270 nan 0.000 0.446 236 Y N 1.814 122.032 120.300 -0.136 0.000 2.429 236 Y HA 0.353 4.905 4.550 0.004 0.000 0.342 236 Y C -0.024 175.796 175.900 -0.133 0.000 1.004 236 Y CA -0.700 57.323 58.100 -0.129 0.000 1.075 236 Y CB 1.949 40.308 38.460 -0.168 0.000 1.214 236 Y HN 0.579 nan 8.280 nan 0.000 0.455 237 E N -0.592 119.659 120.200 0.085 0.000 2.401 237 E HA 0.473 4.825 4.350 0.004 0.000 0.280 237 E C -1.984 174.630 176.600 0.025 0.000 1.039 237 E CA -1.067 55.348 56.400 0.025 0.000 0.814 237 E CB 1.587 31.297 29.700 0.017 0.000 1.275 237 E HN 0.259 nan 8.360 nan 0.000 0.448 238 V N 1.744 121.656 119.914 -0.003 0.000 2.529 238 V HA 0.054 4.177 4.120 0.004 0.000 0.292 238 V C 0.655 176.743 176.094 -0.011 0.000 1.028 238 V CA 0.211 62.501 62.300 -0.017 0.000 1.074 238 V CB 1.064 32.855 31.823 -0.055 0.000 0.958 238 V HN 0.702 nan 8.190 nan 0.000 0.481 239 S N 3.733 119.440 115.700 0.012 0.000 2.579 239 S HA 0.354 4.826 4.470 0.004 0.000 0.275 239 S C 1.317 175.927 174.600 0.016 0.000 1.345 239 S CA 0.000 58.216 58.200 0.026 0.000 1.031 239 S CB 1.227 64.456 63.200 0.048 0.000 0.892 239 S HN 0.969 nan 8.310 nan 0.000 0.529 240 A N 3.780 126.618 122.820 0.030 0.000 2.119 240 A HA 0.145 4.468 4.320 0.004 0.000 0.216 240 A C 0.742 178.355 177.584 0.048 0.000 1.152 240 A CA 0.777 52.838 52.037 0.040 0.000 0.708 240 A CB -0.167 18.865 19.000 0.053 0.000 0.805 240 A HN 0.765 nan 8.150 nan 0.000 0.460 241 K N 0.768 121.197 120.400 0.049 0.000 2.174 241 K HA 0.441 4.764 4.320 0.004 0.000 0.275 241 K C -0.464 176.164 176.600 0.046 0.000 1.015 241 K CA -0.048 56.274 56.287 0.058 0.000 0.933 241 K CB 1.031 33.569 32.500 0.063 0.000 1.025 241 K HN 0.201 nan 8.250 nan 0.000 0.463 242 K N 1.720 122.131 120.400 0.017 0.000 2.350 242 K HA 0.445 4.767 4.320 0.004 0.000 0.241 242 K C -0.731 175.788 176.600 -0.135 0.000 0.994 242 K CA -0.916 55.333 56.287 -0.064 0.000 0.839 242 K CB 2.098 34.518 32.500 -0.134 0.000 1.244 242 K HN 0.474 nan 8.250 nan 0.000 0.443 243 I N 1.653 122.149 120.570 -0.123 0.000 2.437 243 I HA 0.225 4.397 4.170 0.004 0.000 0.298 243 I C -0.740 175.228 176.117 -0.249 0.000 0.984 243 I CA -0.588 60.643 61.300 -0.115 0.000 1.214 243 I CB 0.721 38.626 38.000 -0.157 0.000 1.365 243 I HN 0.525 nan 8.210 nan 0.000 0.469 244 H N 7.323 126.466 119.070 0.122 0.000 2.481 244 H HA 0.337 4.896 4.556 0.004 0.000 0.333 244 H C -1.315 174.047 175.328 0.056 0.000 1.066 244 H CA -0.293 55.836 56.048 0.134 0.000 1.209 244 H CB 1.302 31.133 29.762 0.115 0.000 1.445 244 H HN 0.432 nan 8.280 nan 0.000 0.488 245 F N 0.808 120.820 119.950 0.103 0.000 2.421 245 F HA 0.395 4.924 4.527 0.004 0.000 0.337 245 F C 0.736 176.565 175.800 0.047 0.000 1.105 245 F CA -0.997 57.041 58.000 0.062 0.000 1.049 245 F CB 1.318 40.236 39.000 -0.136 0.000 1.139 245 F HN 0.541 nan 8.300 nan 0.000 0.479 246 A N 4.888 127.779 122.820 0.119 0.000 2.410 246 A HA 0.439 4.761 4.320 0.004 0.000 0.292 246 A C -0.071 177.449 177.584 -0.106 0.000 1.232 246 A CA -0.622 51.335 52.037 -0.133 0.000 0.893 246 A CB -0.153 18.478 19.000 -0.616 0.000 1.131 246 A HN 0.590 nan 8.150 nan 0.000 0.530 247 R N 2.564 123.032 120.500 -0.052 0.000 2.294 247 R HA 0.407 4.750 4.340 0.004 0.000 0.319 247 R C -0.681 175.542 176.300 -0.128 0.000 0.984 247 R CA -0.369 55.745 56.100 0.023 0.000 0.861 247 R CB 0.684 31.056 30.300 0.120 0.000 1.104 247 R HN 0.736 nan 8.270 nan 0.000 0.451 248 F N 1.213 121.357 119.950 0.323 0.000 2.656 248 F HA 0.204 4.734 4.527 0.004 0.000 0.291 248 F C 1.264 177.190 175.800 0.210 0.000 1.122 248 F CA 0.144 58.329 58.000 0.307 0.000 1.427 248 F CB 0.461 39.720 39.000 0.432 0.000 1.125 248 F HN 0.270 nan 8.300 nan 0.000 0.583 249 R N -1.179 119.508 120.500 0.312 0.000 2.710 249 R HA 0.421 4.763 4.340 0.004 0.000 0.270 249 R C -0.765 175.638 176.300 0.170 0.000 1.021 249 R CA -0.797 55.418 56.100 0.191 0.000 0.889 249 R CB 0.935 31.312 30.300 0.129 0.000 1.243 249 R HN -0.210 nan 8.270 nan 0.000 0.464 250 S N 1.514 117.297 115.700 0.138 0.000 2.702 250 S HA -0.079 4.393 4.470 0.004 0.000 0.314 250 S C -0.412 174.295 174.600 0.179 0.000 1.244 250 S CA 0.066 58.356 58.200 0.150 0.000 1.058 250 S CB -0.286 62.977 63.200 0.105 0.000 0.783 250 S HN 0.347 nan 8.310 nan 0.000 0.503 251 F N 7.195 127.187 119.950 0.070 0.000 2.471 251 F HA 0.341 4.870 4.527 0.003 0.000 0.365 251 F C -1.778 174.074 175.800 0.087 0.000 1.095 251 F CA -2.456 55.575 58.000 0.052 0.000 1.174 251 F CB 0.551 39.573 39.000 0.037 0.000 1.105 251 F HN 0.305 nan 8.300 nan 0.000 0.535 252 P HA 0.070 nan 4.420 nan 0.000 0.232 252 P C 0.676 177.611 177.300 -0.609 0.000 1.814 252 P CA -0.085 62.790 63.100 -0.374 0.000 1.085 252 P CB -0.270 31.283 31.700 -0.244 0.000 1.901 253 F N 1.726 121.256 119.950 -0.700 0.000 2.069 253 F HA -0.139 4.391 4.527 0.004 0.000 0.298 253 F C 1.479 177.101 175.800 -0.296 0.000 1.113 253 F CA 1.513 59.155 58.000 -0.597 0.000 1.214 253 F CB -0.515 38.182 39.000 -0.505 0.000 0.978 253 F HN 0.068 nan 8.300 nan 0.000 0.474 254 W N -0.083 121.127 121.300 -0.151 0.000 2.402 254 W HA -0.115 4.547 4.660 0.003 0.000 0.286 254 W C 2.566 178.996 176.519 -0.148 0.000 1.221 254 W CA 0.675 57.913 57.345 -0.177 0.000 1.257 254 W CB -0.462 29.005 29.460 0.012 0.000 1.120 254 W HN -0.110 nan 8.180 nan 0.000 0.551 255 R N 1.049 121.566 120.500 0.028 0.000 2.092 255 R HA -0.064 4.278 4.340 0.004 0.000 0.231 255 R C 2.106 178.358 176.300 -0.079 0.000 1.119 255 R CA 1.260 57.342 56.100 -0.030 0.000 0.970 255 R CB -0.483 29.759 30.300 -0.096 0.000 0.864 255 R HN -0.092 nan 8.270 nan 0.000 0.440 256 R N -0.269 120.076 120.500 -0.259 0.000 2.115 256 R HA -0.008 4.335 4.340 0.004 0.000 0.230 256 R C 2.128 178.277 176.300 -0.252 0.000 1.111 256 R CA 1.112 56.979 56.100 -0.387 0.000 0.976 256 R CB -0.720 29.205 30.300 -0.625 0.000 0.870 256 R HN 0.168 nan 8.270 nan 0.000 0.445 257 V N 0.187 120.087 119.914 -0.023 0.000 2.307 257 V HA -0.260 3.862 4.120 0.004 0.000 0.245 257 V C 2.310 178.562 176.094 0.263 0.000 1.045 257 V CA 2.149 64.621 62.300 0.285 0.000 1.024 257 V CB -0.660 31.253 31.823 0.150 0.000 0.651 257 V HN 0.387 nan 8.190 nan 0.000 0.449 258 H N 0.478 119.600 119.070 0.086 0.000 2.289 258 H HA -0.207 4.351 4.556 0.004 0.000 0.296 258 H C 2.056 177.387 175.328 0.005 0.000 1.091 258 H CA 2.351 58.434 56.048 0.057 0.000 1.274 258 H CB -0.137 29.638 29.762 0.022 0.000 1.364 258 H HN 0.391 nan 8.280 nan 0.000 0.490 259 D N -0.767 119.645 120.400 0.020 0.000 2.144 259 D HA -0.156 4.487 4.640 0.004 0.000 0.199 259 D C 2.363 178.530 176.300 -0.221 0.000 0.984 259 D CA 1.418 55.368 54.000 -0.084 0.000 0.834 259 D CB -0.472 40.279 40.800 -0.082 0.000 0.955 259 D HN 0.385 nan 8.370 nan 0.000 0.465 260 S N -1.261 114.275 115.700 -0.273 0.000 2.377 260 S HA -0.023 4.449 4.470 0.004 0.000 0.223 260 S C 1.649 175.950 174.600 -0.500 0.000 1.030 260 S CA 0.628 58.547 58.200 -0.468 0.000 0.970 260 S CB -0.141 62.705 63.200 -0.589 0.000 0.830 260 S HN 0.171 nan 8.310 nan 0.000 0.473 261 F N 0.088 119.999 119.950 -0.065 0.000 2.653 261 F HA 0.401 4.930 4.527 0.004 0.000 0.288 261 F C 1.778 177.511 175.800 -0.112 0.000 1.121 261 F CA -0.269 57.698 58.000 -0.055 0.000 1.384 261 F CB 0.264 39.260 39.000 -0.006 0.000 1.115 261 F HN 0.190 nan 8.300 nan 0.000 0.599 262 I N -0.010 120.520 120.570 -0.067 0.000 2.834 262 I HA 0.106 4.279 4.170 0.004 0.000 0.239 262 I C 0.346 176.321 176.117 -0.236 0.000 1.073 262 I CA 0.856 62.043 61.300 -0.188 0.000 1.459 262 I CB -0.699 37.093 38.000 -0.347 0.000 1.288 262 I HN 0.080 nan 8.210 nan 0.000 0.455 263 E N 0.179 120.134 120.200 -0.407 0.000 2.398 263 E HA 0.212 4.564 4.350 0.004 0.000 0.280 263 E C -1.723 174.770 176.600 -0.178 0.000 1.122 263 E CA -0.617 55.645 56.400 -0.230 0.000 0.873 263 E CB 1.784 31.412 29.700 -0.120 0.000 1.294 263 E HN -0.044 nan 8.360 nan 0.000 0.435 264 D N 2.013 122.384 120.400 -0.050 0.000 2.364 264 D HA 0.259 4.901 4.640 0.004 0.000 0.251 264 D C 0.239 176.552 176.300 0.022 0.000 1.282 264 D CA -0.352 53.664 54.000 0.027 0.000 0.927 264 D CB 0.821 41.630 40.800 0.015 0.000 1.267 264 D HN 0.549 nan 8.370 nan 0.000 0.531 265 L N 1.873 123.109 121.223 0.022 0.000 2.552 265 L HA 0.049 4.391 4.340 0.004 0.000 0.227 265 L C 1.894 178.733 176.870 -0.051 0.000 1.146 265 L CA 0.615 55.450 54.840 -0.008 0.000 0.858 265 L CB 0.068 42.129 42.059 0.004 0.000 0.969 265 L HN 0.398 nan 8.230 nan 0.000 0.451 266 E N -1.804 118.329 120.200 -0.111 0.000 2.473 266 E HA 0.056 4.408 4.350 0.004 0.000 0.204 266 E C 0.359 176.789 176.600 -0.283 0.000 0.994 266 E CA -0.167 56.098 56.400 -0.225 0.000 0.945 266 E CB 0.245 29.742 29.700 -0.338 0.000 0.990 266 E HN 0.476 nan 8.360 nan 0.000 0.493 267 H N 0.000 119.060 119.070 -0.016 0.000 2.539 267 H HA 0.000 4.558 4.556 0.004 0.000 0.296 267 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 267 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 267 H HN 0.000 nan 8.280 nan 0.000 0.496