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 2whu_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 V N 4.715 124.643 119.914 0.024 0.000 2.282 3 V HA -0.098 4.023 4.120 0.001 0.000 0.249 3 V C 1.146 177.219 176.094 -0.035 0.000 1.057 3 V CA 1.688 63.989 62.300 0.002 0.000 1.032 3 V CB -0.377 31.470 31.823 0.040 0.000 0.645 3 V HN 0.811 nan 8.190 nan 0.000 0.447 4 I N 0.713 121.302 120.570 0.032 0.000 2.330 4 I HA 0.498 4.668 4.170 0.001 0.000 0.286 4 I C 0.410 176.612 176.117 0.141 0.000 1.025 4 I CA -0.350 60.959 61.300 0.015 0.000 1.197 4 I CB 0.922 38.906 38.000 -0.027 0.000 1.358 4 I HN 0.170 nan 8.210 nan 0.000 0.467 5 A N 6.863 129.719 122.820 0.060 0.000 2.366 5 A HA 0.242 4.562 4.320 0.001 0.000 0.250 5 A C 1.271 178.978 177.584 0.205 0.000 1.099 5 A CA -0.027 52.079 52.037 0.116 0.000 0.794 5 A CB 0.600 19.636 19.000 0.059 0.000 1.056 5 A HN 0.792 nan 8.150 nan 0.000 0.499 6 K N -0.791 119.731 120.400 0.202 0.000 2.021 6 K HA -0.057 4.264 4.320 0.001 0.000 0.205 6 K C 0.709 177.420 176.600 0.186 0.000 1.047 6 K CA 1.068 57.498 56.287 0.238 0.000 0.943 6 K CB -0.036 32.555 32.500 0.152 0.000 0.725 6 K HN 0.715 nan 8.250 nan 0.000 0.439 7 Q N 0.452 120.339 119.800 0.145 0.000 2.235 7 Q HA 0.382 4.723 4.340 0.001 0.000 0.250 7 Q C -0.942 175.157 176.000 0.164 0.000 0.909 7 Q CA 0.217 56.111 55.803 0.152 0.000 0.910 7 Q CB 1.100 29.907 28.738 0.115 0.000 1.223 7 Q HN 0.044 nan 8.270 nan 0.000 0.432 8 M N 1.109 120.854 119.600 0.241 0.000 2.603 8 M HA 0.387 4.868 4.480 0.001 0.000 0.275 8 M C -1.068 175.475 176.300 0.404 0.000 1.226 8 M CA -0.677 54.796 55.300 0.289 0.000 0.870 8 M CB 2.599 35.380 32.600 0.302 0.000 1.716 8 M HN 0.847 nan 8.290 nan 0.000 0.482 9 T N -1.191 113.592 114.554 0.381 0.000 2.883 9 T HA 0.911 5.262 4.350 0.001 0.000 0.284 9 T C -1.086 173.985 174.700 0.619 0.000 1.041 9 T CA -0.649 61.693 62.100 0.403 0.000 1.007 9 T CB 2.016 71.003 68.868 0.199 0.000 1.220 9 T HN 0.765 nan 8.240 nan 0.000 0.552 10 Y N -1.812 118.627 120.300 0.233 0.000 2.677 10 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 10 Y C -1.391 174.583 175.900 0.123 0.000 1.196 10 Y CA -1.487 56.752 58.100 0.231 0.000 1.059 10 Y CB 1.516 40.207 38.460 0.385 0.000 1.315 10 Y HN 0.880 nan 8.280 nan 0.000 0.455 11 K N 1.779 122.226 120.400 0.079 0.000 2.443 11 K HA 0.733 5.053 4.320 0.001 0.000 0.252 11 K C -2.363 174.226 176.600 -0.019 0.000 0.933 11 K CA -0.875 55.337 56.287 -0.125 0.000 0.792 11 K CB 2.439 34.858 32.500 -0.135 0.000 1.185 11 K HN 0.847 nan 8.250 nan 0.000 0.425 12 V N 5.415 125.267 119.914 -0.104 0.000 2.656 12 V HA 0.585 4.706 4.120 0.001 0.000 0.307 12 V C -1.879 174.141 176.094 -0.124 0.000 1.051 12 V CA -0.491 61.878 62.300 0.114 0.000 0.893 12 V CB 1.246 33.344 31.823 0.460 0.000 0.999 12 V HN 0.797 nan 8.190 nan 0.000 0.426 13 Y N 6.270 126.666 120.300 0.160 0.000 2.352 13 Y HA 0.704 5.255 4.550 0.000 0.000 0.339 13 Y C 0.176 176.112 175.900 0.060 0.000 0.992 13 Y CA -0.525 57.629 58.100 0.090 0.000 1.100 13 Y CB 2.064 40.562 38.460 0.064 0.000 1.192 13 Y HN 0.630 nan 8.280 nan 0.000 0.458 14 M N 3.982 123.675 119.600 0.154 0.000 2.267 14 M HA 0.555 5.036 4.480 0.001 0.000 0.289 14 M C -1.411 174.808 176.300 -0.134 0.000 1.043 14 M CA -0.386 54.932 55.300 0.030 0.000 0.928 14 M CB 1.364 33.997 32.600 0.055 0.000 1.613 14 M HN 0.690 nan 8.290 nan 0.000 0.450 15 S N 3.021 118.582 115.700 -0.232 0.000 2.536 15 S HA 1.037 5.508 4.470 0.001 0.000 0.287 15 S C -0.649 173.601 174.600 -0.583 0.000 1.101 15 S CA -0.397 57.517 58.200 -0.476 0.000 0.950 15 S CB 2.150 65.231 63.200 -0.198 0.000 1.056 15 S HN 1.053 nan 8.310 nan 0.000 0.481 16 G N 0.340 108.491 108.800 -1.081 0.000 2.550 16 G HA2 0.606 4.567 3.960 0.001 0.000 0.293 16 G HA3 0.606 4.567 3.960 0.001 0.000 0.293 16 G C -1.643 173.079 174.900 -0.297 0.000 1.402 16 G CA -0.655 44.111 45.100 -0.556 0.000 0.784 16 G HN 0.775 nan 8.290 nan 0.000 0.482 17 T N 0.351 115.009 114.554 0.172 0.000 2.890 17 T HA 0.534 4.885 4.350 0.001 0.000 0.295 17 T C -0.883 174.003 174.700 0.311 0.000 0.993 17 T CA -0.231 62.066 62.100 0.329 0.000 0.979 17 T CB 1.479 70.499 68.868 0.254 0.000 0.967 17 T HN 0.481 nan 8.240 nan 0.000 0.441 18 V N 5.416 125.549 119.914 0.365 0.000 2.334 18 V HA 0.366 4.487 4.120 0.001 0.000 0.281 18 V C 0.215 176.405 176.094 0.159 0.000 1.016 18 V CA -0.900 61.463 62.300 0.105 0.000 0.832 18 V CB 1.009 32.599 31.823 -0.388 0.000 0.999 18 V HN 0.968 nan 8.190 nan 0.000 0.439 19 N N 4.552 123.299 118.700 0.078 0.000 2.688 19 N HA -0.204 4.536 4.740 0.001 0.000 0.258 19 N C 1.311 176.918 175.510 0.161 0.000 1.016 19 N CA 1.374 54.482 53.050 0.097 0.000 0.747 19 N CB -0.879 37.688 38.487 0.134 0.000 0.895 19 N HN 1.393 nan 8.380 nan 0.000 0.543 20 G N -0.951 107.945 108.800 0.159 0.000 2.216 20 G HA2 -0.393 3.568 3.960 0.001 0.000 0.269 20 G HA3 -0.393 3.568 3.960 0.001 0.000 0.269 20 G C 0.055 175.104 174.900 0.249 0.000 0.981 20 G CA 1.255 46.461 45.100 0.177 0.000 0.658 20 G HN 0.918 nan 8.290 nan 0.000 0.539 21 H N -0.945 118.264 119.070 0.233 0.000 2.582 21 H HA 0.583 5.138 4.556 -0.001 0.000 0.345 21 H C -0.315 175.257 175.328 0.407 0.000 1.104 21 H CA -0.612 55.608 56.048 0.286 0.000 1.390 21 H CB 0.517 30.447 29.762 0.280 0.000 1.461 21 H HN 0.270 nan 8.280 nan 0.000 0.551 22 Y N 6.432 126.841 120.300 0.181 0.000 2.409 22 Y HA 0.414 4.962 4.550 -0.002 0.000 0.339 22 Y C -1.512 174.651 175.900 0.439 0.000 1.033 22 Y CA -0.849 57.423 58.100 0.286 0.000 1.094 22 Y CB 0.715 39.219 38.460 0.074 0.000 1.210 22 Y HN 0.637 nan 8.280 nan 0.000 0.456 23 F N 1.034 120.723 119.950 -0.434 0.000 2.745 23 F HA 0.730 5.255 4.527 -0.003 0.000 0.316 23 F C -1.914 173.701 175.800 -0.309 0.000 1.155 23 F CA -1.160 56.751 58.000 -0.148 0.000 0.937 23 F CB 1.715 40.750 39.000 0.058 0.000 1.361 23 F HN 0.388 nan 8.300 nan 0.000 0.472 24 E N 1.214 121.376 120.200 -0.063 0.000 2.290 24 E HA 0.616 4.967 4.350 0.001 0.000 0.274 24 E C -1.834 174.835 176.600 0.116 0.000 0.889 24 E CA -0.989 55.356 56.400 -0.090 0.000 0.760 24 E CB 3.154 32.867 29.700 0.022 0.000 1.206 24 E HN 0.555 nan 8.360 nan 0.000 0.419 25 V N 2.506 122.481 119.914 0.101 0.000 2.604 25 V HA 0.417 4.538 4.120 0.001 0.000 0.305 25 V C -0.492 175.676 176.094 0.123 0.000 1.043 25 V CA -0.726 61.680 62.300 0.176 0.000 0.888 25 V CB 1.960 33.926 31.823 0.239 0.000 0.995 25 V HN 0.654 nan 8.190 nan 0.000 0.429 26 E N 1.825 122.082 120.200 0.095 0.000 2.224 26 E HA 0.626 4.977 4.350 0.001 0.000 0.265 26 E C -0.228 176.344 176.600 -0.047 0.000 0.878 26 E CA -0.417 55.973 56.400 -0.017 0.000 0.759 26 E CB 2.286 31.980 29.700 -0.010 0.000 1.164 26 E HN 0.896 nan 8.360 nan 0.000 0.414 27 G N 2.307 111.034 108.800 -0.122 0.000 2.417 27 G HA2 0.392 4.353 3.960 0.001 0.000 0.334 27 G HA3 0.392 4.353 3.960 0.001 0.000 0.334 27 G C -0.825 173.934 174.900 -0.235 0.000 1.150 27 G CA -0.361 44.666 45.100 -0.123 0.000 0.923 27 G HN 0.399 nan 8.290 nan 0.000 0.485 28 D N -0.069 120.188 120.400 -0.239 0.000 2.549 28 D HA 0.577 5.218 4.640 0.001 0.000 0.251 28 D C 0.125 176.194 176.300 -0.385 0.000 1.153 28 D CA 0.038 53.871 54.000 -0.279 0.000 0.861 28 D CB 1.859 42.568 40.800 -0.152 0.000 1.207 28 D HN 0.614 nan 8.370 nan 0.000 0.543 29 G N 1.085 109.509 108.800 -0.628 0.000 2.733 29 G HA2 0.801 4.761 3.960 0.001 0.000 0.288 29 G HA3 0.801 4.761 3.960 0.001 0.000 0.288 29 G C -1.227 173.623 174.900 -0.082 0.000 1.373 29 G CA -0.872 43.863 45.100 -0.609 0.000 0.895 29 G HN 0.391 nan 8.290 nan 0.000 0.479 30 K N -1.381 119.103 120.400 0.140 0.000 2.587 30 K HA 0.805 5.126 4.320 0.001 0.000 0.276 30 K C -0.565 176.062 176.600 0.046 0.000 0.956 30 K CA -0.781 55.602 56.287 0.159 0.000 0.857 30 K CB 1.956 34.513 32.500 0.095 0.000 1.431 30 K HN 1.555 nan 8.250 nan 0.000 0.420 31 G N 1.002 109.884 108.800 0.136 0.000 2.356 31 G HA2 0.326 4.287 3.960 0.001 0.000 0.294 31 G HA3 0.326 4.287 3.960 0.001 0.000 0.294 31 G C -1.883 173.236 174.900 0.365 0.000 1.423 31 G CA -1.199 43.977 45.100 0.126 0.000 0.806 31 G HN 0.384 nan 8.290 nan 0.000 0.527 32 K N 1.465 122.036 120.400 0.286 0.000 2.292 32 K HA 0.322 4.643 4.320 0.001 0.000 0.270 32 K C -1.944 174.786 176.600 0.218 0.000 1.062 32 K CA -1.636 54.795 56.287 0.240 0.000 0.916 32 K CB 2.661 35.263 32.500 0.170 0.000 1.166 32 K HN 0.075 nan 8.250 nan 0.000 0.458 33 P HA -0.101 nan 4.420 nan 0.000 0.223 33 P C 0.218 177.307 177.300 -0.351 0.000 1.151 33 P CA 0.946 63.854 63.100 -0.321 0.000 0.787 33 P CB 0.119 31.359 31.700 -0.767 0.000 0.788 34 Y N -0.570 119.755 120.300 0.042 0.000 2.511 34 Y HA 0.047 4.598 4.550 0.002 0.000 0.279 34 Y C 1.991 177.930 175.900 0.063 0.000 1.157 34 Y CA 0.523 58.652 58.100 0.049 0.000 1.300 34 Y CB -0.307 38.176 38.460 0.038 0.000 1.052 34 Y HN -0.082 nan 8.280 nan 0.000 0.529 35 E N -0.714 119.585 120.200 0.165 0.000 2.415 35 E HA 0.162 4.513 4.350 0.001 0.000 0.197 35 E C 1.839 178.492 176.600 0.088 0.000 1.007 35 E CA 0.638 57.110 56.400 0.120 0.000 0.890 35 E CB -0.054 29.713 29.700 0.111 0.000 0.891 35 E HN 0.335 nan 8.360 nan 0.000 0.496 36 G N 1.934 110.788 108.800 0.090 0.000 2.160 36 G HA2 -0.299 3.662 3.960 0.001 0.000 0.251 36 G HA3 -0.299 3.662 3.960 0.001 0.000 0.251 36 G C -0.146 174.790 174.900 0.060 0.000 1.008 36 G CA 0.625 45.767 45.100 0.070 0.000 0.724 36 G HN 0.331 nan 8.290 nan 0.000 0.514 37 E N -0.259 119.989 120.200 0.081 0.000 2.235 37 E HA 0.728 5.078 4.350 0.001 0.000 0.265 37 E C 0.153 176.748 176.600 -0.009 0.000 0.940 37 E CA -0.704 55.717 56.400 0.034 0.000 0.819 37 E CB 1.366 31.092 29.700 0.043 0.000 1.206 37 E HN 0.660 nan 8.360 nan 0.000 0.409 38 Q N -0.499 119.257 119.800 -0.073 0.000 2.686 38 Q HA 0.357 4.697 4.340 0.001 0.000 0.266 38 Q C -1.448 174.505 176.000 -0.079 0.000 0.965 38 Q CA -0.920 54.786 55.803 -0.160 0.000 0.894 38 Q CB 1.213 29.663 28.738 -0.480 0.000 1.583 38 Q HN 0.617 nan 8.270 nan 0.000 0.405 39 T N -1.437 113.095 114.554 -0.036 0.000 2.940 39 T HA 0.872 5.223 4.350 0.001 0.000 0.288 39 T C -0.801 173.914 174.700 0.025 0.000 1.045 39 T CA -0.734 61.364 62.100 -0.003 0.000 1.018 39 T CB 2.030 70.893 68.868 -0.009 0.000 1.151 39 T HN 0.941 nan 8.240 nan 0.000 0.529 40 V N 0.652 120.572 119.914 0.010 0.000 2.950 40 V HA 0.499 4.620 4.120 0.001 0.000 0.295 40 V C -1.878 174.194 176.094 -0.037 0.000 1.297 40 V CA -0.903 61.376 62.300 -0.034 0.000 0.962 40 V CB 2.220 34.050 31.823 0.011 0.000 1.081 40 V HN 1.043 nan 8.190 nan 0.000 0.432 41 K N 7.497 127.854 120.400 -0.071 0.000 2.334 41 K HA 0.582 4.902 4.320 0.001 0.000 0.265 41 K C -0.936 175.640 176.600 -0.041 0.000 1.039 41 K CA -0.705 55.545 56.287 -0.063 0.000 0.920 41 K CB 1.318 33.778 32.500 -0.068 0.000 1.160 41 K HN 0.348 nan 8.250 nan 0.000 0.451 42 L N 1.538 122.759 121.223 -0.004 0.000 2.454 42 L HA 0.490 4.831 4.340 0.001 0.000 0.256 42 L C 0.568 177.468 176.870 0.049 0.000 1.136 42 L CA -0.235 54.651 54.840 0.078 0.000 0.804 42 L CB 0.698 42.932 42.059 0.293 0.000 1.181 42 L HN 0.564 nan 8.230 nan 0.000 0.469 43 T N 0.012 114.629 114.554 0.105 0.000 2.933 43 T HA 0.491 4.842 4.350 0.001 0.000 0.305 43 T C -0.546 174.261 174.700 0.178 0.000 1.092 43 T CA -0.433 61.728 62.100 0.103 0.000 1.008 43 T CB 2.352 71.258 68.868 0.064 0.000 1.102 43 T HN 0.198 nan 8.240 nan 0.000 0.469 44 V N 3.321 123.353 119.914 0.196 0.000 2.498 44 V HA 0.375 4.495 4.120 0.001 0.000 0.279 44 V C 1.393 177.582 176.094 0.158 0.000 1.048 44 V CA 0.023 62.454 62.300 0.219 0.000 0.967 44 V CB 1.076 33.041 31.823 0.236 0.000 0.988 44 V HN 1.201 nan 8.190 nan 0.000 0.473 45 T N 0.514 115.164 114.554 0.159 0.000 3.016 45 T HA 0.324 4.675 4.350 0.001 0.000 0.271 45 T C 0.182 174.962 174.700 0.134 0.000 0.968 45 T CA -0.273 61.904 62.100 0.128 0.000 0.891 45 T CB 0.210 69.152 68.868 0.123 0.000 1.149 45 T HN 0.508 nan 8.240 nan 0.000 0.524 46 K N 0.083 120.581 120.400 0.163 0.000 2.575 46 K HA 0.456 4.777 4.320 0.001 0.000 0.271 46 K C 0.111 176.855 176.600 0.241 0.000 1.013 46 K CA 0.208 56.605 56.287 0.183 0.000 0.939 46 K CB 0.788 33.404 32.500 0.195 0.000 1.328 46 K HN 0.357 nan 8.250 nan 0.000 0.450 47 G N 2.022 110.963 108.800 0.235 0.000 2.131 47 G HA2 -0.186 3.775 3.960 0.001 0.000 0.223 47 G HA3 -0.186 3.775 3.960 0.001 0.000 0.223 47 G C 0.290 175.355 174.900 0.274 0.000 0.990 47 G CA -0.232 45.054 45.100 0.310 0.000 0.671 47 G HN 0.863 nan 8.290 nan 0.000 0.521 48 G N 0.478 109.386 108.800 0.181 0.000 2.398 48 G HA2 0.576 4.537 3.960 0.001 0.000 0.246 48 G HA3 0.576 4.537 3.960 0.001 0.000 0.246 48 G C -1.053 173.904 174.900 0.096 0.000 1.289 48 G CA -0.041 45.131 45.100 0.119 0.000 0.869 48 G HN 0.361 nan 8.290 nan 0.000 0.543 49 P HA 0.433 nan 4.420 nan 0.000 0.281 49 P C -0.273 176.968 177.300 -0.098 0.000 1.281 49 P CA -0.950 62.151 63.100 0.001 0.000 0.811 49 P CB 0.952 32.642 31.700 -0.017 0.000 1.154 50 L N 1.831 122.920 121.223 -0.224 0.000 2.371 50 L HA 0.272 4.613 4.340 0.001 0.000 0.272 50 L C -1.325 175.174 176.870 -0.620 0.000 1.124 50 L CA -1.138 53.355 54.840 -0.577 0.000 0.816 50 L CB 0.757 42.375 42.059 -0.735 0.000 1.129 50 L HN 0.394 nan 8.230 nan 0.000 0.448 51 P HA 0.078 nan 4.420 nan 0.000 0.261 51 P C -0.682 176.454 177.300 -0.273 0.000 1.352 51 P CA 0.301 63.140 63.100 -0.435 0.000 0.891 51 P CB 0.040 31.502 31.700 -0.397 0.000 1.383 52 F N -2.149 117.635 119.950 -0.277 0.000 3.262 52 F HA 0.790 5.321 4.527 0.008 0.000 0.327 52 F C -1.410 174.242 175.800 -0.245 0.000 1.206 52 F CA -2.206 55.632 58.000 -0.270 0.000 0.930 52 F CB 0.091 38.920 39.000 -0.285 0.000 1.513 52 F HN -0.211 nan 8.300 nan 0.000 0.519 53 A N 1.738 124.719 122.820 0.269 0.000 2.279 53 A HA 0.238 4.558 4.320 0.001 0.000 0.306 53 A C 0.651 178.396 177.584 0.269 0.000 1.300 53 A CA -0.469 51.628 52.037 0.100 0.000 0.925 53 A CB -0.566 18.404 19.000 -0.050 0.000 1.152 53 A HN 0.974 nan 8.150 nan 0.000 0.544 54 W N 2.951 124.332 121.300 0.134 0.000 2.274 54 W HA -0.262 4.401 4.660 0.006 0.000 0.314 54 W C 0.295 176.970 176.519 0.259 0.000 1.254 54 W CA 2.463 59.954 57.345 0.242 0.000 1.265 54 W CB -0.112 29.567 29.460 0.366 0.000 1.141 54 W HN 0.815 nan 8.180 nan 0.000 0.505 55 D N 0.739 121.348 120.400 0.349 0.000 2.315 55 D HA -0.208 4.432 4.640 0.001 0.000 0.211 55 D C 1.922 178.456 176.300 0.390 0.000 0.977 55 D CA 1.970 56.175 54.000 0.341 0.000 0.894 55 D CB -0.595 40.254 40.800 0.082 0.000 0.910 55 D HN 0.533 nan 8.370 nan 0.000 0.490 56 I N -2.665 118.035 120.570 0.218 0.000 2.617 56 I HA -0.097 4.074 4.170 0.001 0.000 0.256 56 I C 1.902 178.148 176.117 0.215 0.000 1.167 56 I CA 0.715 62.204 61.300 0.315 0.000 1.469 56 I CB -0.292 37.809 38.000 0.168 0.000 1.098 56 I HN -0.099 nan 8.210 nan 0.000 0.436 57 L N 1.155 122.361 121.223 -0.027 0.000 2.253 57 L HA 0.043 4.383 4.340 0.001 0.000 0.205 57 L C 2.925 179.746 176.870 -0.081 0.000 1.078 57 L CA 0.961 55.730 54.840 -0.118 0.000 0.805 57 L CB -0.858 40.952 42.059 -0.415 0.000 0.963 57 L HN 0.373 nan 8.230 nan 0.000 0.459 58 S N 1.438 117.081 115.700 -0.095 0.000 2.392 58 S HA -0.102 4.369 4.470 0.001 0.000 0.232 58 S C -0.506 174.208 174.600 0.189 0.000 1.041 58 S CA 1.441 59.762 58.200 0.201 0.000 1.026 58 S CB -1.595 61.956 63.200 0.585 0.000 0.845 58 S HN 0.308 nan 8.310 nan 0.000 0.465 59 P HA 0.304 nan 4.420 nan 0.000 0.261 59 P C 0.330 177.639 177.300 0.016 0.000 1.352 59 P CA 0.233 63.329 63.100 -0.006 0.000 0.891 59 P CB 0.282 31.871 31.700 -0.184 0.000 1.383 60 Q N -0.537 119.310 119.800 0.079 0.000 2.392 60 Q HA 0.243 4.584 4.340 0.001 0.000 0.203 60 Q C 0.886 176.978 176.000 0.154 0.000 0.917 60 Q CA 0.468 56.367 55.803 0.160 0.000 0.939 60 Q CB -0.213 28.613 28.738 0.147 0.000 1.063 60 Q HN 0.310 nan 8.270 nan 0.000 0.516 66 I N 1.215 121.633 120.570 -0.252 0.000 2.236 66 I HA -0.110 4.061 4.170 0.001 0.000 0.249 66 I C -0.856 175.039 176.117 -0.370 0.000 1.102 66 I CA 1.459 62.467 61.300 -0.487 0.000 1.365 66 I CB -2.710 34.605 38.000 -1.141 0.000 1.051 66 I HN 0.257 nan 8.210 nan 0.000 0.420 67 P HA -0.204 nan 4.420 nan 0.000 0.218 67 P C 0.856 177.854 177.300 -0.504 0.000 1.147 67 P CA 1.410 64.276 63.100 -0.390 0.000 0.827 67 P CB -0.323 30.775 31.700 -1.004 0.000 0.778 68 F N -0.725 119.025 119.950 -0.332 0.000 2.733 68 F HA 0.181 4.708 4.527 0.000 0.000 0.344 68 F C 0.507 176.207 175.800 -0.166 0.000 1.179 68 F CA 0.257 58.111 58.000 -0.243 0.000 1.316 68 F CB -0.941 37.917 39.000 -0.236 0.000 1.577 68 F HN -0.313 nan 8.300 nan 0.000 0.591 69 T N 0.777 115.321 114.554 -0.017 0.000 2.991 69 T HA 0.103 4.453 4.350 0.001 0.000 0.347 69 T C -0.046 174.756 174.700 0.170 0.000 1.122 69 T CA -0.907 61.227 62.100 0.058 0.000 1.062 69 T CB 0.484 69.385 68.868 0.054 0.000 1.043 69 T HN 0.243 nan 8.240 nan 0.000 0.491 70 K N 3.834 124.289 120.400 0.092 0.000 2.366 70 K HA 0.008 4.329 4.320 0.001 0.000 0.272 70 K C -0.946 175.727 176.600 0.123 0.000 1.151 70 K CA 0.580 56.940 56.287 0.122 0.000 1.173 70 K CB 0.050 32.595 32.500 0.076 0.000 0.853 70 K HN 0.451 nan 8.250 nan 0.000 0.473 71 Y N 4.589 124.920 120.300 0.052 0.000 2.534 71 Y HA 0.466 5.016 4.550 0.000 0.000 0.329 71 Y C -1.845 174.084 175.900 0.047 0.000 1.154 71 Y CA -2.050 56.074 58.100 0.039 0.000 1.192 71 Y CB 1.545 40.032 38.460 0.045 0.000 1.275 71 Y HN 0.615 nan 8.280 nan 0.000 0.491 72 P HA 0.307 nan 4.420 nan 0.000 0.304 72 P C -0.384 176.988 177.300 0.121 0.000 1.381 72 P CA -0.621 62.545 63.100 0.111 0.000 0.995 72 P CB 1.879 33.618 31.700 0.064 0.000 1.194 73 E N 1.450 121.709 120.200 0.099 0.000 2.172 73 E HA -0.298 4.053 4.350 0.001 0.000 0.213 73 E C 1.050 177.698 176.600 0.079 0.000 1.051 73 E CA 2.197 58.644 56.400 0.079 0.000 0.860 73 E CB -0.426 29.308 29.700 0.057 0.000 0.755 73 E HN 0.649 nan 8.360 nan 0.000 0.462 74 D N 0.966 121.422 120.400 0.093 0.000 2.310 74 D HA -0.124 4.517 4.640 0.001 0.000 0.212 74 D C 1.021 177.373 176.300 0.087 0.000 0.965 74 D CA 0.575 54.634 54.000 0.099 0.000 0.879 74 D CB -0.293 40.592 40.800 0.142 0.000 0.921 74 D HN 0.259 nan 8.370 nan 0.000 0.510 75 I N 1.428 122.042 120.570 0.074 0.000 2.337 75 I HA 0.231 4.402 4.170 0.001 0.000 0.285 75 I C -2.396 173.757 176.117 0.061 0.000 1.041 75 I CA -2.366 58.956 61.300 0.038 0.000 1.199 75 I CB 0.930 38.892 38.000 -0.065 0.000 1.370 75 I HN -0.439 nan 8.210 nan 0.000 0.470 76 P HA -0.203 nan 4.420 nan 0.000 0.252 76 P C -0.246 176.949 177.300 -0.175 0.000 1.126 76 P CA 0.580 63.644 63.100 -0.060 0.000 0.777 76 P CB 0.159 31.831 31.700 -0.047 0.000 0.711 77 D N 2.948 123.166 120.400 -0.302 0.000 2.508 77 D HA -0.029 4.611 4.640 0.001 0.000 0.224 77 D C 1.075 177.142 176.300 -0.388 0.000 1.171 77 D CA -0.320 53.261 54.000 -0.697 0.000 1.006 77 D CB -0.315 40.180 40.800 -0.508 0.000 1.073 77 D HN 0.339 nan 8.370 nan 0.000 0.513 78 Y N 2.994 122.982 120.300 -0.520 0.000 2.181 78 Y HA -0.323 4.228 4.550 0.001 0.000 0.284 78 Y C 1.113 176.659 175.900 -0.590 0.000 1.179 78 Y CA 1.835 59.615 58.100 -0.533 0.000 1.179 78 Y CB -0.090 37.968 38.460 -0.669 0.000 0.973 78 Y HN 0.316 nan 8.280 nan 0.000 0.519 79 F N -0.171 119.685 119.950 -0.158 0.000 2.118 79 F HA -0.049 4.478 4.527 -0.000 0.000 0.293 79 F C 2.284 178.129 175.800 0.074 0.000 1.102 79 F CA 1.391 59.294 58.000 -0.161 0.000 1.247 79 F CB -0.604 38.251 39.000 -0.241 0.000 1.017 79 F HN -0.241 nan 8.300 nan 0.000 0.475 80 K N 0.080 120.573 120.400 0.155 0.000 2.209 80 K HA -0.175 4.145 4.320 0.001 0.000 0.204 80 K C 2.007 178.713 176.600 0.178 0.000 1.048 80 K CA 1.038 57.435 56.287 0.182 0.000 0.940 80 K CB -0.232 32.279 32.500 0.018 0.000 0.729 80 K HN 0.401 nan 8.250 nan 0.000 0.451 81 Q N 0.072 119.872 119.800 0.000 0.000 2.083 81 Q HA -0.111 4.230 4.340 0.001 0.000 0.198 81 Q C 2.165 178.132 176.000 -0.055 0.000 0.969 81 Q CA 1.658 57.429 55.803 -0.053 0.000 0.838 81 Q CB 0.072 28.714 28.738 -0.160 0.000 0.900 81 Q HN 0.349 nan 8.270 nan 0.000 0.436 82 S N -0.155 115.453 115.700 -0.152 0.000 2.440 82 S HA -0.111 4.359 4.470 0.001 0.000 0.238 82 S C 0.592 175.065 174.600 -0.211 0.000 1.010 82 S CA 0.266 58.311 58.200 -0.257 0.000 0.972 82 S CB -0.448 62.528 63.200 -0.373 0.000 0.774 82 S HN 0.106 nan 8.310 nan 0.000 0.501 83 F N 2.860 122.839 119.950 0.048 0.000 2.485 83 F HA 0.295 4.823 4.527 0.001 0.000 0.327 83 F C -1.069 174.731 175.800 -0.000 0.000 1.203 83 F CA -1.954 56.076 58.000 0.050 0.000 1.295 83 F CB 0.070 39.118 39.000 0.080 0.000 1.191 83 F HN -0.034 nan 8.300 nan 0.000 0.588 84 P HA -0.057 nan 4.420 nan 0.000 0.237 84 P C 0.650 178.027 177.300 0.128 0.000 1.178 84 P CA 0.951 64.191 63.100 0.235 0.000 0.766 84 P CB 0.157 31.917 31.700 0.099 0.000 0.876 85 E N 0.290 120.473 120.200 -0.028 0.000 2.017 85 E HA 0.142 4.493 4.350 0.001 0.000 0.193 85 E C 1.476 177.941 176.600 -0.226 0.000 0.997 85 E CA 1.581 57.923 56.400 -0.097 0.000 0.804 85 E CB -0.900 28.737 29.700 -0.106 0.000 0.757 85 E HN 0.275 nan 8.360 nan 0.000 0.448 86 G N -0.958 107.535 108.800 -0.512 0.000 2.545 86 G HA2 -0.146 3.815 3.960 0.001 0.000 0.216 86 G HA3 -0.146 3.815 3.960 0.001 0.000 0.216 86 G C -0.849 173.912 174.900 -0.232 0.000 1.314 86 G CA -0.329 44.290 45.100 -0.801 0.000 0.906 86 G HN 0.383 nan 8.290 nan 0.000 0.563 87 Y N -2.340 117.851 120.300 -0.181 0.000 2.655 87 Y HA 0.856 5.406 4.550 -0.000 0.000 0.336 87 Y C 0.204 176.199 175.900 0.157 0.000 1.154 87 Y CA -0.498 57.623 58.100 0.036 0.000 1.055 87 Y CB 1.203 39.771 38.460 0.179 0.000 1.295 87 Y HN 1.256 nan 8.280 nan 0.000 0.465 88 T N -0.594 114.170 114.554 0.349 0.000 2.907 88 T HA 0.692 5.043 4.350 0.001 0.000 0.292 88 T C -1.296 173.693 174.700 0.483 0.000 1.043 88 T CA -0.650 61.582 62.100 0.220 0.000 1.003 88 T CB 1.899 70.823 68.868 0.094 0.000 1.084 88 T HN 1.083 nan 8.240 nan 0.000 0.483 89 W N 0.044 121.500 121.300 0.259 0.000 3.033 89 W HA 0.681 5.340 4.660 -0.002 0.000 0.336 89 W C -1.143 175.384 176.519 0.013 0.000 1.173 89 W CA -0.945 56.495 57.345 0.157 0.000 1.185 89 W CB 1.067 30.685 29.460 0.264 0.000 1.425 89 W HN 0.476 nan 8.180 nan 0.000 0.536 90 E N 2.457 122.790 120.200 0.222 0.000 2.171 90 E HA 0.454 4.805 4.350 0.001 0.000 0.271 90 E C -0.922 175.771 176.600 0.156 0.000 0.916 90 E CA -0.999 55.459 56.400 0.097 0.000 0.774 90 E CB 3.201 32.905 29.700 0.008 0.000 1.128 90 E HN 0.436 nan 8.360 nan 0.000 0.403 91 R N 0.788 121.384 120.500 0.160 0.000 2.750 91 R HA 0.460 4.801 4.340 0.001 0.000 0.281 91 R C -0.955 175.308 176.300 -0.061 0.000 0.972 91 R CA -0.422 55.707 56.100 0.049 0.000 0.912 91 R CB 1.365 31.765 30.300 0.165 0.000 1.187 91 R HN 0.630 nan 8.270 nan 0.000 0.464 92 S N 3.133 118.753 115.700 -0.134 0.000 2.526 92 S HA 0.508 4.978 4.470 0.001 0.000 0.293 92 S C -0.310 174.153 174.600 -0.228 0.000 1.092 92 S CA -0.973 57.147 58.200 -0.133 0.000 0.980 92 S CB 1.722 64.878 63.200 -0.072 0.000 1.048 92 S HN 0.555 nan 8.310 nan 0.000 0.483 93 M N 3.385 122.855 119.600 -0.217 0.000 2.386 93 M HA 0.273 4.754 4.480 0.001 0.000 0.245 93 M C -0.764 175.381 176.300 -0.257 0.000 0.982 93 M CA -0.315 54.793 55.300 -0.320 0.000 0.860 93 M CB 0.553 32.944 32.600 -0.349 0.000 1.371 93 M HN 0.643 nan 8.290 nan 0.000 0.425 94 N N 2.831 121.439 118.700 -0.153 0.000 2.466 94 N HA 0.191 4.931 4.740 0.001 0.000 0.263 94 N C -0.595 174.866 175.510 -0.081 0.000 1.178 94 N CA 0.327 53.347 53.050 -0.050 0.000 0.983 94 N CB 0.179 38.671 38.487 0.009 0.000 1.331 94 N HN 0.284 nan 8.380 nan 0.000 0.500 95 F N 1.159 121.149 119.950 0.066 0.000 2.472 95 F HA 0.007 4.530 4.527 -0.007 0.000 0.312 95 F C 2.215 178.048 175.800 0.055 0.000 1.256 95 F CA -0.494 57.513 58.000 0.011 0.000 1.275 95 F CB 0.670 39.656 39.000 -0.024 0.000 1.228 95 F HN 0.418 nan 8.300 nan 0.000 0.567 96 E N 0.099 120.474 120.200 0.291 0.000 2.028 96 E HA -0.182 4.169 4.350 0.001 0.000 0.190 96 E C 0.533 177.292 176.600 0.264 0.000 0.984 96 E CA 1.287 57.834 56.400 0.246 0.000 0.800 96 E CB -0.550 29.301 29.700 0.252 0.000 0.758 96 E HN 0.619 nan 8.360 nan 0.000 0.448 97 D N 0.554 121.176 120.400 0.371 0.000 2.977 97 D HA 0.098 4.739 4.640 0.001 0.000 0.241 97 D C 1.150 177.578 176.300 0.213 0.000 1.206 97 D CA 0.380 54.537 54.000 0.262 0.000 0.902 97 D CB -0.138 40.807 40.800 0.241 0.000 1.131 97 D HN 0.454 nan 8.370 nan 0.000 0.447 98 G N -0.268 108.648 108.800 0.193 0.000 2.300 98 G HA2 -0.359 3.602 3.960 0.001 0.000 0.267 98 G HA3 -0.359 3.602 3.960 0.001 0.000 0.267 98 G C 0.703 175.683 174.900 0.132 0.000 0.980 98 G CA 0.520 45.706 45.100 0.143 0.000 0.635 98 G HN 0.999 nan 8.290 nan 0.000 0.552 99 A N -0.588 122.331 122.820 0.164 0.000 2.540 99 A HA 0.518 4.839 4.320 0.001 0.000 0.239 99 A C 0.296 177.949 177.584 0.116 0.000 1.061 99 A CA 0.954 53.000 52.037 0.016 0.000 0.758 99 A CB 0.699 19.680 19.000 -0.032 0.000 0.991 99 A HN 1.186 nan 8.150 nan 0.000 0.502 100 V N 2.362 122.230 119.914 -0.076 0.000 2.638 100 V HA 0.378 4.499 4.120 0.001 0.000 0.306 100 V C -0.546 175.512 176.094 -0.060 0.000 1.052 100 V CA -0.508 61.800 62.300 0.014 0.000 0.885 100 V CB 1.794 33.620 31.823 0.005 0.000 0.999 100 V HN 1.019 nan 8.190 nan 0.000 0.424 101 C N 3.561 122.879 119.300 0.031 0.000 2.322 101 C HA 0.660 5.120 4.460 0.001 0.000 0.324 101 C C 0.613 175.589 174.990 -0.023 0.000 1.249 101 C CA -0.772 58.252 59.018 0.010 0.000 1.453 101 C CB 1.037 28.840 27.740 0.105 0.000 2.145 101 C HN 0.972 nan 8.230 nan 0.000 0.466 102 T N 0.870 115.408 114.554 -0.027 0.000 2.909 102 T HA 0.794 5.145 4.350 0.001 0.000 0.286 102 T C -0.492 174.191 174.700 -0.028 0.000 1.002 102 T CA -0.483 61.597 62.100 -0.034 0.000 1.074 102 T CB 1.249 70.099 68.868 -0.031 0.000 0.984 102 T HN 0.417 nan 8.240 nan 0.000 0.495 103 V N 2.142 122.037 119.914 -0.031 0.000 2.925 103 V HA 0.807 4.928 4.120 0.001 0.000 0.311 103 V C -0.335 175.683 176.094 -0.127 0.000 1.104 103 V CA -0.863 61.412 62.300 -0.042 0.000 0.954 103 V CB 2.336 34.181 31.823 0.035 0.000 1.022 103 V HN 1.319 nan 8.190 nan 0.000 0.427 104 S N 2.779 118.329 115.700 -0.250 0.000 2.549 104 S HA 0.789 5.260 4.470 0.001 0.000 0.280 104 S C -1.086 173.162 174.600 -0.586 0.000 1.109 104 S CA -0.792 57.174 58.200 -0.391 0.000 0.905 104 S CB 2.015 65.087 63.200 -0.214 0.000 1.081 104 S HN 0.999 nan 8.310 nan 0.000 0.477 105 N N 0.741 118.931 118.700 -0.850 0.000 2.277 105 N HA 0.420 5.161 4.740 0.001 0.000 0.286 105 N C -2.332 172.914 175.510 -0.439 0.000 1.140 105 N CA -0.551 52.053 53.050 -0.743 0.000 0.799 105 N CB 2.232 40.005 38.487 -1.192 0.000 1.596 105 N HN 0.754 nan 8.380 nan 0.000 0.473 106 D N 1.837 122.119 120.400 -0.195 0.000 2.375 106 D HA 0.342 4.982 4.640 0.001 0.000 0.247 106 D C -1.266 175.009 176.300 -0.041 0.000 1.061 106 D CA -0.243 53.691 54.000 -0.111 0.000 0.834 106 D CB 1.862 42.621 40.800 -0.068 0.000 1.247 106 D HN 0.428 nan 8.370 nan 0.000 0.489 107 S N 1.322 116.926 115.700 -0.160 0.000 2.472 107 S HA 0.664 5.135 4.470 0.001 0.000 0.303 107 S C -0.380 174.194 174.600 -0.043 0.000 1.099 107 S CA -0.521 57.600 58.200 -0.132 0.000 1.077 107 S CB 1.518 64.301 63.200 -0.696 0.000 1.031 107 S HN 0.675 nan 8.310 nan 0.000 0.487 108 S N 3.050 118.852 115.700 0.169 0.000 2.800 108 S HA 0.796 5.267 4.470 0.001 0.000 0.293 108 S C -1.278 173.518 174.600 0.326 0.000 1.209 108 S CA -0.704 57.645 58.200 0.249 0.000 0.884 108 S CB 0.636 63.880 63.200 0.073 0.000 1.244 108 S HN 0.635 nan 8.310 nan 0.000 0.540 109 I N 0.114 120.773 120.570 0.148 0.000 3.102 109 I HA 0.682 4.853 4.170 0.001 0.000 0.310 109 I C -2.265 173.811 176.117 -0.069 0.000 1.246 109 I CA -0.520 60.733 61.300 -0.077 0.000 0.979 109 I CB 2.246 40.118 38.000 -0.214 0.000 1.267 109 I HN 0.950 nan 8.210 nan 0.000 0.451 110 Q N 3.860 123.586 119.800 -0.123 0.000 3.025 110 Q HA 0.532 4.873 4.340 0.001 0.000 0.216 110 Q C -0.390 175.557 176.000 -0.088 0.000 0.828 110 Q CA 0.354 56.117 55.803 -0.067 0.000 0.806 110 Q CB 1.066 29.793 28.738 -0.019 0.000 1.423 110 Q HN 1.134 nan 8.270 nan 0.000 0.455 111 G N 3.099 111.843 108.800 -0.094 0.000 2.543 111 G HA2 -0.344 3.616 3.960 0.001 0.000 0.286 111 G HA3 -0.344 3.616 3.960 0.001 0.000 0.286 111 G C 0.097 174.913 174.900 -0.139 0.000 1.153 111 G CA 0.159 45.208 45.100 -0.084 0.000 0.968 111 G HN 0.587 nan 8.290 nan 0.000 0.544 112 N N 0.973 119.616 118.700 -0.095 0.000 2.378 112 N HA 0.357 5.097 4.740 0.001 0.000 0.243 112 N C -0.354 175.113 175.510 -0.071 0.000 1.137 112 N CA 0.836 53.827 53.050 -0.098 0.000 0.862 112 N CB 0.063 38.539 38.487 -0.018 0.000 1.116 112 N HN 0.818 nan 8.380 nan 0.000 0.499 113 C N 0.203 119.423 119.300 -0.134 0.000 2.686 113 C HA 0.614 5.075 4.460 0.001 0.000 0.318 113 C C -0.753 174.194 174.990 -0.071 0.000 1.160 113 C CA -0.978 58.051 59.018 0.018 0.000 1.396 113 C CB -0.347 27.430 27.740 0.062 0.000 1.924 113 C HN 0.188 nan 8.230 nan 0.000 0.471 114 F N 4.100 124.063 119.950 0.021 0.000 2.408 114 F HA 0.725 5.253 4.527 0.001 0.000 0.325 114 F C 0.534 176.225 175.800 -0.181 0.000 1.082 114 F CA -0.778 57.135 58.000 -0.145 0.000 1.032 114 F CB 1.144 39.944 39.000 -0.333 0.000 1.259 114 F HN 0.337 nan 8.300 nan 0.000 0.503 115 I N 1.887 122.435 120.570 -0.036 0.000 2.418 115 I HA 0.268 4.438 4.170 0.001 0.000 0.287 115 I C -1.426 174.615 176.117 -0.126 0.000 1.008 115 I CA -0.802 60.489 61.300 -0.015 0.000 1.104 115 I CB 1.322 39.392 38.000 0.118 0.000 1.264 115 I HN 0.405 nan 8.210 nan 0.000 0.438 116 Y N 4.448 124.934 120.300 0.309 0.000 2.341 116 Y HA 0.365 4.916 4.550 0.001 0.000 0.337 116 Y C 0.356 176.388 175.900 0.221 0.000 1.014 116 Y CA -0.880 57.357 58.100 0.229 0.000 1.111 116 Y CB 1.066 39.674 38.460 0.247 0.000 1.194 116 Y HN 0.454 nan 8.280 nan 0.000 0.462 117 N N 2.748 121.603 118.700 0.258 0.000 2.476 117 N HA 0.373 5.114 4.740 0.001 0.000 0.257 117 N C -1.974 173.567 175.510 0.051 0.000 0.970 117 N CA -0.211 52.940 53.050 0.168 0.000 0.938 117 N CB 1.601 40.133 38.487 0.075 0.000 1.144 117 N HN 0.563 nan 8.380 nan 0.000 0.500 118 V N 3.704 123.655 119.914 0.060 0.000 2.531 118 V HA 0.548 4.668 4.120 0.001 0.000 0.301 118 V C -1.028 175.037 176.094 -0.048 0.000 1.034 118 V CA -0.620 61.653 62.300 -0.045 0.000 0.865 118 V CB 1.154 32.965 31.823 -0.021 0.000 0.995 118 V HN 0.502 nan 8.190 nan 0.000 0.424 119 K N 6.537 126.881 120.400 -0.093 0.000 2.244 119 K HA 0.650 4.971 4.320 0.001 0.000 0.260 119 K C -0.940 175.618 176.600 -0.071 0.000 0.951 119 K CA -0.398 55.838 56.287 -0.085 0.000 0.826 119 K CB 2.455 34.912 32.500 -0.072 0.000 1.108 119 K HN 0.764 nan 8.250 nan 0.000 0.433 120 I N 1.095 121.638 120.570 -0.045 0.000 2.498 120 I HA 0.312 4.483 4.170 0.001 0.000 0.290 120 I C -1.259 174.883 176.117 0.041 0.000 1.032 120 I CA -0.272 61.039 61.300 0.017 0.000 1.073 120 I CB 1.770 39.828 38.000 0.098 0.000 1.251 120 I HN 0.539 nan 8.210 nan 0.000 0.426 121 S N 5.040 120.758 115.700 0.030 0.000 2.552 121 S HA 0.838 5.309 4.470 0.001 0.000 0.314 121 S C -0.563 174.040 174.600 0.005 0.000 1.099 121 S CA -0.372 57.850 58.200 0.037 0.000 1.070 121 S CB 1.139 64.352 63.200 0.022 0.000 0.998 121 S HN 0.879 nan 8.310 nan 0.000 0.474 122 G N 3.472 112.266 108.800 -0.010 0.000 2.643 122 G HA2 0.679 4.639 3.960 0.001 0.000 0.305 122 G HA3 0.679 4.639 3.960 0.001 0.000 0.305 122 G C -1.467 173.301 174.900 -0.219 0.000 1.387 122 G CA -0.848 44.166 45.100 -0.143 0.000 0.982 122 G HN 0.728 nan 8.290 nan 0.000 0.501 123 E N -0.060 119.957 120.200 -0.304 0.000 2.408 123 E HA 0.543 4.894 4.350 0.001 0.000 0.275 123 E C -0.126 176.275 176.600 -0.331 0.000 0.935 123 E CA -1.289 54.961 56.400 -0.250 0.000 0.775 123 E CB 1.927 31.565 29.700 -0.102 0.000 1.277 123 E HN 0.489 nan 8.360 nan 0.000 0.455 124 N N -0.418 118.160 118.700 -0.204 0.000 2.815 124 N HA -0.160 4.581 4.740 0.001 0.000 0.249 124 N C -1.228 174.206 175.510 -0.128 0.000 1.114 124 N CA -0.049 52.927 53.050 -0.123 0.000 0.717 124 N CB -1.014 37.423 38.487 -0.083 0.000 1.074 124 N HN 0.318 nan 8.380 nan 0.000 0.555 125 F N 1.233 121.152 119.950 -0.052 0.000 2.533 125 F HA 0.178 4.717 4.527 0.020 0.000 0.378 125 F C -1.485 174.280 175.800 -0.058 0.000 1.070 125 F CA -1.777 56.171 58.000 -0.086 0.000 1.172 125 F CB -0.163 38.750 39.000 -0.145 0.000 1.085 125 F HN -0.097 nan 8.300 nan 0.000 0.552 126 P HA -0.054 nan 4.420 nan 0.000 0.260 126 P C -1.994 175.327 177.300 0.035 0.000 1.172 126 P CA -0.569 62.566 63.100 0.059 0.000 0.760 126 P CB 0.273 31.991 31.700 0.031 0.000 0.773 127 P HA -0.064 nan 4.420 nan 0.000 0.233 127 P C 0.829 178.115 177.300 -0.022 0.000 1.167 127 P CA 1.151 64.259 63.100 0.014 0.000 0.770 127 P CB 0.158 31.870 31.700 0.021 0.000 0.837 128 N N -0.592 118.087 118.700 -0.035 0.000 2.409 128 N HA 0.028 4.768 4.740 0.001 0.000 0.174 128 N C 1.299 176.745 175.510 -0.106 0.000 1.037 128 N CA 0.440 53.453 53.050 -0.062 0.000 0.898 128 N CB -0.535 37.922 38.487 -0.050 0.000 1.010 128 N HN 0.063 nan 8.380 nan 0.000 0.445 129 G N 2.477 111.207 108.800 -0.116 0.000 2.765 129 G HA2 -0.078 3.883 3.960 0.001 0.000 0.230 129 G HA3 -0.078 3.883 3.960 0.001 0.000 0.230 129 G C -1.284 173.438 174.900 -0.297 0.000 1.238 129 G CA -0.569 44.403 45.100 -0.213 0.000 0.854 129 G HN 0.129 nan 8.290 nan 0.000 0.579 130 P HA -0.064 nan 4.420 nan 0.000 0.220 130 P C 2.003 179.090 177.300 -0.355 0.000 1.152 130 P CA 0.508 63.369 63.100 -0.397 0.000 0.812 130 P CB 0.070 31.470 31.700 -0.499 0.000 0.792 131 V N 0.396 120.030 119.914 -0.467 0.000 2.255 131 V HA -0.241 3.880 4.120 0.001 0.000 0.247 131 V C 2.608 178.490 176.094 -0.354 0.000 1.051 131 V CA 1.935 63.914 62.300 -0.535 0.000 1.018 131 V CB -1.233 29.855 31.823 -1.225 0.000 0.641 131 V HN 0.042 nan 8.190 nan 0.000 0.445 132 M N -0.646 118.779 119.600 -0.292 0.000 2.374 132 M HA -0.059 4.422 4.480 0.001 0.000 0.264 132 M C 1.810 178.036 176.300 -0.124 0.000 1.067 132 M CA 1.187 56.407 55.300 -0.132 0.000 1.103 132 M CB -1.007 31.559 32.600 -0.056 0.000 1.402 132 M HN 0.338 nan 8.290 nan 0.000 0.444 133 Q N 0.466 120.170 119.800 -0.159 0.000 2.320 133 Q HA 0.128 4.469 4.340 0.001 0.000 0.201 133 Q C -0.048 175.860 176.000 -0.154 0.000 0.910 133 Q CA 0.046 55.764 55.803 -0.141 0.000 0.946 133 Q CB -0.005 28.650 28.738 -0.138 0.000 1.062 133 Q HN 0.410 nan 8.270 nan 0.000 0.503 134 K N 0.407 120.704 120.400 -0.172 0.000 3.257 134 K HA -0.206 4.115 4.320 0.001 0.000 0.270 134 K C 0.689 177.188 176.600 -0.168 0.000 0.984 134 K CA 0.271 56.445 56.287 -0.188 0.000 0.739 134 K CB -0.274 32.085 32.500 -0.234 0.000 1.351 134 K HN -0.018 nan 8.250 nan 0.000 0.463 135 K N -0.414 119.886 120.400 -0.166 0.000 2.313 135 K HA 0.011 4.332 4.320 0.001 0.000 0.197 135 K C 1.049 177.572 176.600 -0.128 0.000 1.061 135 K CA 1.202 57.400 56.287 -0.147 0.000 0.980 135 K CB 0.196 32.597 32.500 -0.164 0.000 0.888 135 K HN 0.605 nan 8.250 nan 0.000 0.502 136 T N -0.155 114.320 114.554 -0.132 0.000 2.795 136 T HA 0.070 4.421 4.350 0.001 0.000 0.314 136 T C 0.569 175.219 174.700 -0.082 0.000 1.069 136 T CA 0.001 62.029 62.100 -0.120 0.000 1.071 136 T CB 0.855 69.639 68.868 -0.140 0.000 0.988 136 T HN 0.072 nan 8.240 nan 0.000 0.543 137 Q N 0.308 120.053 119.800 -0.092 0.000 2.139 137 Q HA 0.473 4.813 4.340 0.001 0.000 0.301 137 Q C 0.315 176.302 176.000 -0.023 0.000 0.874 137 Q CA -0.178 55.603 55.803 -0.037 0.000 1.116 137 Q CB 0.779 29.495 28.738 -0.037 0.000 1.278 137 Q HN 1.325 nan 8.270 nan 0.000 0.426 138 G N 0.134 108.895 108.800 -0.065 0.000 2.497 138 G HA2 -0.139 3.821 3.960 0.001 0.000 0.686 138 G HA3 -0.139 3.821 3.960 0.001 0.000 0.686 138 G C -1.627 173.209 174.900 -0.107 0.000 1.288 138 G CA -1.165 43.930 45.100 -0.008 0.000 0.899 138 G HN 0.145 nan 8.290 nan 0.000 0.608 139 W N 0.580 121.944 121.300 0.106 0.000 2.512 139 W HA 0.623 5.281 4.660 -0.003 0.000 0.335 139 W C 0.567 177.127 176.519 0.067 0.000 1.088 139 W CA -0.644 56.753 57.345 0.087 0.000 1.236 139 W CB 1.140 30.639 29.460 0.065 0.000 1.307 139 W HN 0.447 nan 8.180 nan 0.000 0.567 140 E N 2.784 123.180 120.200 0.327 0.000 2.338 140 E HA 0.150 4.501 4.350 0.001 0.000 0.272 140 E C -1.982 174.708 176.600 0.151 0.000 1.029 140 E CA -1.659 54.866 56.400 0.207 0.000 0.872 140 E CB 0.037 29.845 29.700 0.180 0.000 1.015 140 E HN -0.050 nan 8.360 nan 0.000 0.417 141 P HA -0.149 nan 4.420 nan 0.000 0.266 141 P C -0.534 176.772 177.300 0.009 0.000 1.162 141 P CA 0.840 63.964 63.100 0.040 0.000 0.758 141 P CB 0.452 32.171 31.700 0.030 0.000 0.774 142 S N 0.365 116.042 115.700 -0.038 0.000 2.688 142 S HA 0.781 5.251 4.470 0.001 0.000 0.275 142 S C -1.188 173.351 174.600 -0.102 0.000 1.175 142 S CA -0.696 57.456 58.200 -0.080 0.000 0.818 142 S CB 1.694 64.806 63.200 -0.147 0.000 1.157 142 S HN 0.258 nan 8.310 nan 0.000 0.482 143 T N 1.128 115.609 114.554 -0.121 0.000 3.293 143 T HA 0.445 4.796 4.350 0.001 0.000 0.320 143 T C -1.543 173.070 174.700 -0.145 0.000 0.995 143 T CA -0.475 61.557 62.100 -0.113 0.000 1.041 143 T CB 1.393 70.220 68.868 -0.069 0.000 1.058 143 T HN 0.727 nan 8.240 nan 0.000 0.453 144 E N 3.015 123.120 120.200 -0.159 0.000 2.175 144 E HA 0.416 4.767 4.350 0.001 0.000 0.278 144 E C -0.657 175.855 176.600 -0.148 0.000 0.969 144 E CA -0.880 55.421 56.400 -0.166 0.000 0.796 144 E CB 0.898 30.508 29.700 -0.150 0.000 1.104 144 E HN 0.400 nan 8.360 nan 0.000 0.395 145 R N 4.227 124.655 120.500 -0.120 0.000 2.215 145 R HA 0.314 4.655 4.340 0.001 0.000 0.337 145 R C -0.859 175.439 176.300 -0.005 0.000 1.010 145 R CA -0.477 55.576 56.100 -0.078 0.000 0.871 145 R CB 0.458 30.730 30.300 -0.047 0.000 1.134 145 R HN 0.344 nan 8.270 nan 0.000 0.477 146 L N 3.841 125.009 121.223 -0.092 0.000 2.334 146 L HA 0.708 5.049 4.340 0.001 0.000 0.270 146 L C -0.249 176.744 176.870 0.204 0.000 1.018 146 L CA -0.720 54.118 54.840 -0.003 0.000 0.811 146 L CB 0.668 42.597 42.059 -0.216 0.000 1.271 146 L HN 0.482 nan 8.230 nan 0.000 0.443 147 F N -1.555 118.373 119.950 -0.037 0.000 2.713 147 F HA 0.852 5.379 4.527 -0.001 0.000 0.311 147 F C -0.923 174.882 175.800 0.008 0.000 1.141 147 F CA -1.457 56.562 58.000 0.031 0.000 0.939 147 F CB 1.597 40.607 39.000 0.018 0.000 1.325 147 F HN 0.468 nan 8.300 nan 0.000 0.453 148 A N 2.500 125.327 122.820 0.010 0.000 2.621 148 A HA 0.529 4.849 4.320 0.001 0.000 0.329 148 A C -0.417 177.106 177.584 -0.102 0.000 1.458 148 A CA -0.580 51.392 52.037 -0.108 0.000 1.052 148 A CB 0.074 19.068 19.000 -0.011 0.000 1.142 148 A HN 0.728 nan 8.150 nan 0.000 0.523 149 R N 2.831 123.187 120.500 -0.241 0.000 2.229 149 R HA 0.210 4.551 4.340 0.001 0.000 0.328 149 R C -0.837 175.416 176.300 -0.079 0.000 1.009 149 R CA -0.346 55.679 56.100 -0.124 0.000 0.864 149 R CB 0.304 30.512 30.300 -0.154 0.000 1.085 149 R HN 0.793 nan 8.270 nan 0.000 0.453 150 D N 3.934 124.321 120.400 -0.023 0.000 2.890 150 D HA -0.205 4.435 4.640 0.001 0.000 0.226 150 D C 0.848 177.155 176.300 0.012 0.000 1.207 150 D CA 1.334 55.333 54.000 -0.002 0.000 0.764 150 D CB -0.815 39.983 40.800 -0.002 0.000 0.948 150 D HN 1.081 nan 8.370 nan 0.000 0.404 151 G N -0.373 108.446 108.800 0.032 0.000 2.284 151 G HA2 -0.412 3.549 3.960 0.001 0.000 0.268 151 G HA3 -0.412 3.549 3.960 0.001 0.000 0.268 151 G C 0.581 175.577 174.900 0.160 0.000 0.980 151 G CA 1.243 46.399 45.100 0.093 0.000 0.631 151 G HN 0.496 nan 8.290 nan 0.000 0.548 152 M N -1.162 118.455 119.600 0.028 0.000 2.336 152 M HA 0.774 5.255 4.480 0.001 0.000 0.256 152 M C -0.321 175.789 176.300 -0.317 0.000 1.176 152 M CA -0.722 54.541 55.300 -0.062 0.000 0.948 152 M CB 1.011 33.577 32.600 -0.056 0.000 1.393 152 M HN 0.026 nan 8.290 nan 0.000 0.528 153 L N 1.690 122.688 121.223 -0.375 0.000 2.504 153 L HA 0.428 4.769 4.340 0.001 0.000 0.265 153 L C -1.096 175.623 176.870 -0.253 0.000 0.975 153 L CA -0.232 54.371 54.840 -0.394 0.000 0.864 153 L CB 1.220 42.965 42.059 -0.524 0.000 1.212 153 L HN 0.398 nan 8.230 nan 0.000 0.416 154 I N 2.429 122.698 120.570 -0.501 0.000 2.575 154 I HA 0.572 4.742 4.170 0.001 0.000 0.285 154 I C 0.975 176.945 176.117 -0.246 0.000 1.085 154 I CA -0.172 60.853 61.300 -0.459 0.000 1.403 154 I CB 0.745 38.325 38.000 -0.700 0.000 1.409 154 I HN 0.619 nan 8.210 nan 0.000 0.557 155 G N 5.225 113.971 108.800 -0.089 0.000 2.563 155 G HA2 0.590 4.550 3.960 0.001 0.000 0.302 155 G HA3 0.590 4.550 3.960 0.001 0.000 0.302 155 G C -0.931 173.963 174.900 -0.009 0.000 1.301 155 G CA -0.537 44.582 45.100 0.033 0.000 0.965 155 G HN 0.588 nan 8.290 nan 0.000 0.480 156 N N 0.659 119.329 118.700 -0.049 0.000 2.369 156 N HA 0.382 5.122 4.740 0.001 0.000 0.287 156 N C -2.257 173.046 175.510 -0.345 0.000 1.067 156 N CA -0.498 52.430 53.050 -0.204 0.000 0.888 156 N CB 3.052 41.405 38.487 -0.223 0.000 1.616 156 N HN 0.556 nan 8.380 nan 0.000 0.482 157 D N 1.526 121.648 120.400 -0.463 0.000 2.947 157 D HA 0.276 4.917 4.640 0.001 0.000 0.224 157 D C -1.344 174.578 176.300 -0.630 0.000 1.230 157 D CA -0.205 53.496 54.000 -0.498 0.000 0.871 157 D CB 1.312 41.863 40.800 -0.415 0.000 1.671 157 D HN 0.269 nan 8.370 nan 0.000 0.507 158 Y N 2.818 123.002 120.300 -0.193 0.000 2.402 158 Y HA 0.372 4.921 4.550 -0.001 0.000 0.332 158 Y C 0.793 176.576 175.900 -0.196 0.000 0.960 158 Y CA -0.676 57.327 58.100 -0.161 0.000 1.228 158 Y CB 1.034 39.441 38.460 -0.088 0.000 1.120 158 Y HN 0.154 nan 8.280 nan 0.000 0.491 159 M N 1.934 121.451 119.600 -0.139 0.000 2.705 159 M HA 0.876 5.356 4.480 0.001 0.000 0.272 159 M C -0.359 176.012 176.300 0.120 0.000 1.172 159 M CA -0.936 54.287 55.300 -0.129 0.000 0.901 159 M CB 1.676 34.002 32.600 -0.456 0.000 1.516 159 M HN 0.593 nan 8.290 nan 0.000 0.530 160 A N 1.119 124.125 122.820 0.310 0.000 2.573 160 A HA 0.642 4.962 4.320 0.001 0.000 0.299 160 A C -1.869 175.847 177.584 0.221 0.000 1.060 160 A CA -0.684 51.514 52.037 0.268 0.000 0.736 160 A CB 0.990 20.115 19.000 0.207 0.000 1.280 160 A HN 0.690 nan 8.150 nan 0.000 0.401 161 L N 2.334 123.566 121.223 0.016 0.000 2.296 161 L HA 0.403 4.743 4.340 0.001 0.000 0.286 161 L C 0.216 177.013 176.870 -0.121 0.000 1.023 161 L CA -0.673 54.040 54.840 -0.211 0.000 0.812 161 L CB 1.716 43.495 42.059 -0.467 0.000 1.223 161 L HN 0.725 nan 8.230 nan 0.000 0.421 162 K N 5.033 125.324 120.400 -0.181 0.000 2.258 162 K HA 0.045 4.366 4.320 0.001 0.000 0.266 162 K C -0.550 175.923 176.600 -0.213 0.000 1.204 162 K CA 0.276 56.385 56.287 -0.298 0.000 1.206 162 K CB -0.292 32.102 32.500 -0.176 0.000 0.854 162 K HN 0.446 nan 8.250 nan 0.000 0.453 163 L N 2.720 123.814 121.223 -0.214 0.000 2.453 163 L HA 0.004 4.345 4.340 0.001 0.000 0.272 163 L C 1.126 177.914 176.870 -0.136 0.000 1.182 163 L CA -0.031 54.721 54.840 -0.146 0.000 0.858 163 L CB 0.292 42.281 42.059 -0.116 0.000 1.120 163 L HN 0.648 nan 8.230 nan 0.000 0.474 164 E N 2.543 122.677 120.200 -0.109 0.000 2.480 164 E HA 0.088 4.438 4.350 0.001 0.000 0.258 164 E C 0.840 177.392 176.600 -0.080 0.000 0.984 164 E CA 0.881 57.230 56.400 -0.085 0.000 0.930 164 E CB 0.342 29.998 29.700 -0.074 0.000 0.936 164 E HN 0.837 nan 8.360 nan 0.000 0.466 165 G N 2.695 111.455 108.800 -0.067 0.000 2.260 165 G HA2 -0.168 3.793 3.960 0.001 0.000 0.179 165 G HA3 -0.168 3.793 3.960 0.001 0.000 0.179 165 G C 0.823 175.694 174.900 -0.047 0.000 1.002 165 G CA 0.080 45.148 45.100 -0.053 0.000 0.677 165 G HN 1.365 nan 8.290 nan 0.000 0.486 166 G N -0.803 107.955 108.800 -0.070 0.000 2.217 166 G HA2 0.184 4.145 3.960 0.001 0.000 0.246 166 G HA3 0.184 4.145 3.960 0.001 0.000 0.246 166 G C 1.503 176.368 174.900 -0.058 0.000 0.990 166 G CA 1.094 46.161 45.100 -0.055 0.000 0.627 166 G HN 1.989 nan 8.290 nan 0.000 0.522 167 G N -0.953 107.806 108.800 -0.069 0.000 2.516 167 G HA2 0.565 4.526 3.960 0.001 0.000 0.276 167 G HA3 0.565 4.526 3.960 0.001 0.000 0.276 167 G C -0.610 174.202 174.900 -0.146 0.000 1.390 167 G CA -0.163 44.936 45.100 -0.001 0.000 1.050 167 G HN 0.645 nan 8.290 nan 0.000 0.519 168 H N -2.322 116.779 119.070 0.051 0.000 3.017 168 H HA 0.228 4.784 4.556 0.000 0.000 0.340 168 H C -1.618 173.805 175.328 0.159 0.000 1.014 168 H CA -0.536 55.560 56.048 0.081 0.000 1.341 168 H CB 1.586 31.388 29.762 0.066 0.000 1.739 168 H HN 0.431 nan 8.280 nan 0.000 0.506 169 Y N 4.477 124.829 120.300 0.087 0.000 2.486 169 Y HA 0.286 4.835 4.550 -0.002 0.000 0.348 169 Y C -0.815 175.199 175.900 0.191 0.000 1.000 169 Y CA -0.763 57.402 58.100 0.109 0.000 1.253 169 Y CB -0.046 38.433 38.460 0.032 0.000 1.140 169 Y HN 0.528 nan 8.280 nan 0.000 0.526 170 L N 5.787 127.121 121.223 0.183 0.000 2.399 170 L HA 0.496 4.836 4.340 0.001 0.000 0.266 170 L C -0.349 176.539 176.870 0.030 0.000 1.114 170 L CA -0.641 54.265 54.840 0.110 0.000 0.804 170 L CB 1.255 43.379 42.059 0.109 0.000 1.146 170 L HN 0.678 nan 8.230 nan 0.000 0.451 171 C N 2.029 121.350 119.300 0.035 0.000 2.701 171 C HA 0.284 4.745 4.460 0.001 0.000 0.336 171 C C -0.354 174.632 174.990 -0.006 0.000 1.123 171 C CA -0.681 58.279 59.018 -0.096 0.000 1.326 171 C CB 1.507 29.057 27.740 -0.317 0.000 1.833 171 C HN 0.927 nan 8.230 nan 0.000 0.473 172 E N 3.769 123.990 120.200 0.035 0.000 2.259 172 E HA 0.524 4.874 4.350 0.001 0.000 0.281 172 E C -1.357 175.386 176.600 0.238 0.000 1.027 172 E CA -0.235 56.244 56.400 0.131 0.000 0.838 172 E CB 0.573 30.368 29.700 0.158 0.000 1.066 172 E HN 0.481 nan 8.360 nan 0.000 0.401 173 F N 3.420 123.245 119.950 -0.208 0.000 2.436 173 F HA 0.408 4.937 4.527 0.003 0.000 0.340 173 F C -0.125 175.553 175.800 -0.203 0.000 1.113 173 F CA -1.109 56.758 58.000 -0.223 0.000 1.022 173 F CB 1.629 40.472 39.000 -0.261 0.000 1.128 173 F HN 0.346 nan 8.300 nan 0.000 0.466 174 K N 2.091 122.477 120.400 -0.024 0.000 2.483 174 K HA 0.569 4.890 4.320 0.001 0.000 0.256 174 K C -0.900 175.621 176.600 -0.131 0.000 0.961 174 K CA -0.413 55.837 56.287 -0.062 0.000 0.873 174 K CB 1.723 34.199 32.500 -0.039 0.000 1.107 174 K HN 0.439 nan 8.250 nan 0.000 0.432 175 S N 1.475 117.064 115.700 -0.185 0.000 2.519 175 S HA 0.382 4.853 4.470 0.001 0.000 0.309 175 S C -0.684 173.613 174.600 -0.506 0.000 1.100 175 S CA -0.763 57.203 58.200 -0.391 0.000 1.059 175 S CB 1.613 64.489 63.200 -0.539 0.000 1.008 175 S HN 0.434 nan 8.310 nan 0.000 0.478 176 T N 3.700 117.993 114.554 -0.436 0.000 2.758 176 T HA 0.463 4.814 4.350 0.001 0.000 0.285 176 T C -1.122 173.378 174.700 -0.333 0.000 0.981 176 T CA -0.303 61.590 62.100 -0.346 0.000 0.965 176 T CB 0.145 68.924 68.868 -0.147 0.000 0.927 176 T HN 0.417 nan 8.240 nan 0.000 0.448 177 Y N 1.967 122.297 120.300 0.051 0.000 2.331 177 Y HA 0.528 5.081 4.550 0.005 0.000 0.338 177 Y C 0.517 176.503 175.900 0.143 0.000 0.992 177 Y CA -1.013 57.194 58.100 0.180 0.000 1.121 177 Y CB 1.330 39.847 38.460 0.097 0.000 1.184 177 Y HN 0.406 nan 8.280 nan 0.000 0.469 178 K N 2.634 123.293 120.400 0.431 0.000 2.450 178 K HA 0.789 5.110 4.320 0.001 0.000 0.257 178 K C -0.850 175.953 176.600 0.338 0.000 0.953 178 K CA -0.569 55.918 56.287 0.333 0.000 0.844 178 K CB 0.939 33.556 32.500 0.195 0.000 1.103 178 K HN 0.843 nan 8.250 nan 0.000 0.429 179 A N 3.461 126.419 122.820 0.231 0.000 2.332 179 A HA 0.243 4.563 4.320 0.001 0.000 0.258 179 A C 0.105 177.671 177.584 -0.031 0.000 1.087 179 A CA -0.254 51.751 52.037 -0.053 0.000 0.802 179 A CB 0.458 19.142 19.000 -0.527 0.000 1.042 179 A HN 0.894 nan 8.150 nan 0.000 0.489 180 K N -0.019 120.336 120.400 -0.075 0.000 2.387 180 K HA 0.096 4.417 4.320 0.001 0.000 0.198 180 K C -0.245 176.314 176.600 -0.068 0.000 1.022 180 K CA 0.470 56.724 56.287 -0.055 0.000 1.128 180 K CB 0.023 32.489 32.500 -0.056 0.000 0.853 180 K HN 0.706 nan 8.250 nan 0.000 0.523 181 K N -0.213 120.127 120.400 -0.099 0.000 2.546 181 K HA 0.346 4.667 4.320 0.001 0.000 0.264 181 K C -3.122 173.410 176.600 -0.112 0.000 0.937 181 K CA -2.171 54.063 56.287 -0.087 0.000 0.833 181 K CB 1.038 33.487 32.500 -0.086 0.000 1.378 181 K HN -0.342 nan 8.250 nan 0.000 0.432 182 P HA -0.151 nan 4.420 nan 0.000 0.255 182 P C -0.309 176.927 177.300 -0.107 0.000 1.141 182 P CA 0.109 63.167 63.100 -0.070 0.000 0.767 182 P CB 0.038 31.712 31.700 -0.043 0.000 0.726 183 V N 1.503 121.333 119.914 -0.140 0.000 3.046 183 V HA 0.531 4.652 4.120 0.001 0.000 0.316 183 V C 0.365 176.409 176.094 -0.083 0.000 1.104 183 V CA -1.546 60.657 62.300 -0.161 0.000 1.006 183 V CB 2.018 33.645 31.823 -0.327 0.000 1.058 183 V HN 0.226 nan 8.190 nan 0.000 0.440 184 R N 2.216 122.676 120.500 -0.067 0.000 2.458 184 R HA 0.263 4.604 4.340 0.001 0.000 0.303 184 R C -0.327 175.971 176.300 -0.004 0.000 1.013 184 R CA -0.242 55.840 56.100 -0.029 0.000 1.026 184 R CB 0.245 30.527 30.300 -0.029 0.000 0.948 184 R HN 0.574 nan 8.270 nan 0.000 0.417 185 M N 5.357 124.970 119.600 0.022 0.000 2.217 185 M HA 0.213 4.693 4.480 0.001 0.000 0.354 185 M C -1.771 174.539 176.300 0.015 0.000 1.225 185 M CA -2.823 52.506 55.300 0.048 0.000 1.137 185 M CB 0.325 32.953 32.600 0.047 0.000 1.576 185 M HN 0.392 nan 8.290 nan 0.000 0.461 186 P HA 0.352 nan 4.420 nan 0.000 0.278 186 P C -0.019 177.275 177.300 -0.011 0.000 1.258 186 P CA -0.400 62.655 63.100 -0.076 0.000 0.811 186 P CB 0.585 32.131 31.700 -0.256 0.000 1.063 187 G N 0.526 109.326 108.800 0.000 0.000 2.562 187 G HA2 0.317 4.278 3.960 0.001 0.000 0.275 187 G HA3 0.317 4.278 3.960 0.001 0.000 0.275 187 G C -0.185 174.827 174.900 0.188 0.000 1.196 187 G CA -0.655 44.497 45.100 0.087 0.000 0.908 187 G HN 0.557 nan 8.290 nan 0.000 0.524 188 R N 0.572 121.213 120.500 0.236 0.000 2.503 188 R HA 0.038 4.379 4.340 0.001 0.000 0.271 188 R C 0.405 176.902 176.300 0.329 0.000 0.960 188 R CA 1.245 57.518 56.100 0.289 0.000 1.104 188 R CB -0.081 30.316 30.300 0.163 0.000 0.879 188 R HN 0.967 nan 8.270 nan 0.000 0.420 189 H N 0.110 119.217 119.070 0.062 0.000 2.904 189 H HA 0.373 4.930 4.556 0.002 0.000 0.290 189 H C -1.490 173.827 175.328 -0.018 0.000 1.437 189 H CA -1.087 54.958 56.048 -0.006 0.000 1.147 189 H CB 0.833 30.555 29.762 -0.067 0.000 1.824 189 H HN 0.721 nan 8.280 nan 0.000 0.505 190 E N 0.753 120.879 120.200 -0.124 0.000 2.393 190 E HA 0.658 5.009 4.350 0.001 0.000 0.273 190 E C -0.751 175.735 176.600 -0.191 0.000 0.918 190 E CA -1.035 55.258 56.400 -0.177 0.000 0.773 190 E CB 3.126 32.774 29.700 -0.087 0.000 1.275 190 E HN 0.409 nan 8.360 nan 0.000 0.451 191 I N 1.691 122.148 120.570 -0.189 0.000 2.468 191 I HA 0.189 4.360 4.170 0.001 0.000 0.284 191 I C -1.211 174.819 176.117 -0.144 0.000 1.038 191 I CA -0.819 60.372 61.300 -0.181 0.000 1.083 191 I CB 1.653 39.531 38.000 -0.203 0.000 1.223 191 I HN 0.286 nan 8.210 nan 0.000 0.443 192 D N 7.347 127.677 120.400 -0.117 0.000 2.295 192 D HA 0.365 5.006 4.640 0.001 0.000 0.248 192 D C -0.044 176.203 176.300 -0.089 0.000 1.154 192 D CA -0.186 53.759 54.000 -0.090 0.000 0.857 192 D CB 1.229 41.992 40.800 -0.062 0.000 1.117 192 D HN 0.337 nan 8.370 nan 0.000 0.468 193 R N 1.698 122.143 120.500 -0.092 0.000 2.778 193 R HA 0.582 4.923 4.340 0.001 0.000 0.277 193 R C 0.032 176.304 176.300 -0.047 0.000 0.977 193 R CA -0.950 55.101 56.100 -0.082 0.000 0.950 193 R CB 2.529 32.760 30.300 -0.116 0.000 1.165 193 R HN 0.216 nan 8.270 nan 0.000 0.474 194 K N 1.937 122.322 120.400 -0.025 0.000 2.422 194 K HA 0.464 4.784 4.320 0.001 0.000 0.251 194 K C -1.838 174.774 176.600 0.022 0.000 0.933 194 K CA -0.826 55.468 56.287 0.011 0.000 0.798 194 K CB 1.625 34.138 32.500 0.021 0.000 1.238 194 K HN 0.355 nan 8.250 nan 0.000 0.428 195 L N 3.808 125.070 121.223 0.066 0.000 2.596 195 L HA 0.492 4.832 4.340 0.001 0.000 0.265 195 L C -2.188 174.779 176.870 0.162 0.000 0.962 195 L CA -0.158 54.735 54.840 0.088 0.000 0.891 195 L CB 1.720 43.812 42.059 0.055 0.000 1.248 195 L HN 0.633 nan 8.230 nan 0.000 0.410 196 D N 4.427 124.906 120.400 0.131 0.000 2.738 196 D HA 0.370 5.010 4.640 0.001 0.000 0.237 196 D C -0.507 175.864 176.300 0.118 0.000 1.123 196 D CA -0.477 53.608 54.000 0.143 0.000 0.856 196 D CB 2.798 43.656 40.800 0.098 0.000 1.552 196 D HN 0.297 nan 8.370 nan 0.000 0.480 197 V N 1.574 121.565 119.914 0.128 0.000 2.493 197 V HA 0.081 4.201 4.120 0.001 0.000 0.292 197 V C 1.438 177.539 176.094 0.011 0.000 1.016 197 V CA 0.466 62.794 62.300 0.047 0.000 1.097 197 V CB 0.238 32.068 31.823 0.011 0.000 0.947 197 V HN 0.785 nan 8.190 nan 0.000 0.479 198 T N 0.808 115.346 114.554 -0.027 0.000 3.256 198 T HA 0.536 4.886 4.350 0.001 0.000 0.249 198 T C 0.019 174.661 174.700 -0.096 0.000 0.975 198 T CA 0.227 62.301 62.100 -0.044 0.000 1.011 198 T CB -0.315 68.536 68.868 -0.027 0.000 1.127 198 T HN 1.569 nan 8.240 nan 0.000 0.543 199 S N 0.200 115.815 115.700 -0.142 0.000 2.514 199 S HA 0.193 4.663 4.470 0.001 0.000 0.296 199 S C -1.146 173.278 174.600 -0.293 0.000 0.634 199 S CA -0.700 57.345 58.200 -0.258 0.000 1.427 199 S CB -0.705 62.374 63.200 -0.203 0.000 1.730 199 S HN 1.695 nan 8.310 nan 0.000 0.457 200 H N 0.250 119.151 119.070 -0.281 0.000 2.984 200 H HA 0.494 5.051 4.556 0.002 0.000 0.298 200 H C -1.066 174.123 175.328 -0.232 0.000 1.378 200 H CA -0.384 55.430 56.048 -0.390 0.000 1.241 200 H CB -0.009 29.293 29.762 -0.767 0.000 1.894 200 H HN 1.060 nan 8.280 nan 0.000 0.511 201 N N 0.638 119.346 118.700 0.014 0.000 2.483 201 N HA 0.161 4.901 4.740 0.001 0.000 0.269 201 N C 0.754 176.435 175.510 0.286 0.000 1.209 201 N CA -0.590 52.508 53.050 0.080 0.000 0.969 201 N CB 1.226 39.730 38.487 0.029 0.000 1.173 201 N HN 0.641 nan 8.380 nan 0.000 0.475 202 R N -0.586 120.042 120.500 0.214 0.000 2.096 202 R HA -0.114 4.227 4.340 0.001 0.000 0.235 202 R C 0.563 176.992 176.300 0.216 0.000 1.127 202 R CA 1.665 57.916 56.100 0.251 0.000 0.968 202 R CB -0.303 30.071 30.300 0.124 0.000 0.861 202 R HN 0.816 nan 8.270 nan 0.000 0.440 203 D N -1.238 119.251 120.400 0.149 0.000 2.340 203 D HA -0.147 4.493 4.640 0.001 0.000 0.220 203 D C -0.190 176.214 176.300 0.173 0.000 1.039 203 D CA 0.089 54.139 54.000 0.083 0.000 0.866 203 D CB 0.085 40.903 40.800 0.030 0.000 0.913 203 D HN 0.179 nan 8.370 nan 0.000 0.523 204 Y N -0.118 120.130 120.300 -0.086 0.000 4.929 204 Y HA -0.261 4.289 4.550 0.001 0.000 0.252 204 Y C 1.544 177.408 175.900 -0.061 0.000 0.950 204 Y CA 0.749 58.764 58.100 -0.141 0.000 1.935 204 Y CB -2.833 35.542 38.460 -0.143 0.000 1.440 204 Y HN 0.293 nan 8.280 nan 0.000 0.567 205 T N -3.870 110.743 114.554 0.098 0.000 3.361 205 T HA 0.476 4.827 4.350 0.001 0.000 0.251 205 T C 0.503 175.215 174.700 0.021 0.000 1.131 205 T CA 0.880 63.028 62.100 0.079 0.000 1.001 205 T CB 0.292 69.204 68.868 0.073 0.000 1.003 205 T HN 0.237 nan 8.240 nan 0.000 0.558 206 S N -0.307 115.356 115.700 -0.062 0.000 2.584 206 S HA 0.602 5.073 4.470 0.001 0.000 0.280 206 S C -1.151 173.273 174.600 -0.293 0.000 1.162 206 S CA -0.652 57.472 58.200 -0.127 0.000 0.951 206 S CB 1.773 64.928 63.200 -0.076 0.000 1.108 206 S HN 0.235 nan 8.310 nan 0.000 0.464 207 V N 3.192 122.868 119.914 -0.396 0.000 3.114 207 V HA 0.685 4.806 4.120 0.001 0.000 0.308 207 V C -1.045 174.838 176.094 -0.352 0.000 1.168 207 V CA -0.806 61.124 62.300 -0.617 0.000 1.015 207 V CB 2.406 33.375 31.823 -1.423 0.000 1.050 207 V HN 0.869 nan 8.190 nan 0.000 0.433 208 E N 1.513 121.538 120.200 -0.291 0.000 2.343 208 E HA 0.604 4.955 4.350 0.001 0.000 0.278 208 E C -1.699 174.852 176.600 -0.083 0.000 0.910 208 E CA -0.788 55.527 56.400 -0.143 0.000 0.757 208 E CB 2.976 32.608 29.700 -0.113 0.000 1.218 208 E HN 0.677 nan 8.360 nan 0.000 0.435 209 Q N 0.694 120.489 119.800 -0.009 0.000 2.451 209 Q HA 0.691 5.032 4.340 0.001 0.000 0.281 209 Q C -0.849 175.168 176.000 0.030 0.000 1.099 209 Q CA -1.021 54.808 55.803 0.042 0.000 0.806 209 Q CB 2.486 31.298 28.738 0.124 0.000 1.419 209 Q HN 0.746 nan 8.270 nan 0.000 0.427 210 C N -0.923 118.396 119.300 0.031 0.000 2.994 210 C HA 0.918 5.378 4.460 0.001 0.000 0.304 210 C C -0.897 174.103 174.990 0.018 0.000 1.273 210 C CA -0.289 58.736 59.018 0.013 0.000 1.537 210 C CB 1.953 29.696 27.740 0.005 0.000 2.001 210 C HN 1.128 nan 8.230 nan 0.000 0.471 211 E N 1.605 121.799 120.200 -0.009 0.000 2.445 211 E HA 0.740 5.091 4.350 0.001 0.000 0.279 211 E C -2.131 174.454 176.600 -0.026 0.000 1.018 211 E CA -0.764 55.627 56.400 -0.015 0.000 0.816 211 E CB 2.180 31.858 29.700 -0.037 0.000 1.356 211 E HN 0.813 nan 8.360 nan 0.000 0.462 212 I N 1.320 121.875 120.570 -0.025 0.000 2.619 212 I HA 0.685 4.856 4.170 0.001 0.000 0.292 212 I C -1.737 174.357 176.117 -0.039 0.000 1.100 212 I CA -0.455 60.833 61.300 -0.020 0.000 1.043 212 I CB 1.701 39.697 38.000 -0.006 0.000 1.239 212 I HN 0.756 nan 8.210 nan 0.000 0.420 213 A N 8.449 131.246 122.820 -0.038 0.000 2.476 213 A HA 0.771 5.092 4.320 0.001 0.000 0.280 213 A C -1.384 176.163 177.584 -0.063 0.000 1.081 213 A CA -0.413 51.584 52.037 -0.066 0.000 0.753 213 A CB 0.908 19.855 19.000 -0.088 0.000 1.248 213 A HN 0.503 nan 8.150 nan 0.000 0.424 214 I N 1.210 121.728 120.570 -0.087 0.000 2.828 214 I HA 0.776 4.947 4.170 0.001 0.000 0.302 214 I C 0.190 176.206 176.117 -0.169 0.000 1.101 214 I CA -0.955 60.285 61.300 -0.099 0.000 1.031 214 I CB 2.421 40.388 38.000 -0.055 0.000 1.231 214 I HN 0.716 nan 8.210 nan 0.000 0.427 215 A N 5.208 127.880 122.820 -0.247 0.000 2.371 215 A HA 0.929 5.249 4.320 0.001 0.000 0.311 215 A C -0.602 176.819 177.584 -0.272 0.000 1.068 215 A CA -0.580 51.239 52.037 -0.363 0.000 0.744 215 A CB 1.723 20.200 19.000 -0.872 0.000 1.239 215 A HN 0.884 nan 8.150 nan 0.000 0.435 216 R N 1.516 121.897 120.500 -0.199 0.000 2.870 216 R HA 0.512 4.853 4.340 0.001 0.000 0.262 216 R C -1.190 175.023 176.300 -0.144 0.000 1.112 216 R CA -0.891 55.117 56.100 -0.153 0.000 0.976 216 R CB 0.547 30.845 30.300 -0.003 0.000 1.261 216 R HN 0.777 nan 8.270 nan 0.000 0.453 217 H N 0.099 119.182 119.070 0.022 0.000 2.546 217 H HA 0.308 4.865 4.556 0.001 0.000 0.365 217 H C -0.028 175.321 175.328 0.035 0.000 1.220 217 H CA -0.372 55.705 56.048 0.048 0.000 1.386 217 H CB 1.429 31.210 29.762 0.032 0.000 1.510 217 H HN 0.449 nan 8.280 nan 0.000 0.591 218 S N -0.042 115.759 115.700 0.168 0.000 2.590 218 S HA 0.489 4.959 4.470 0.001 0.000 0.282 218 S C 0.241 174.884 174.600 0.071 0.000 1.136 218 S CA -0.737 57.515 58.200 0.088 0.000 1.030 218 S CB 0.779 64.014 63.200 0.057 0.000 1.195 218 S HN 0.533 nan 8.310 nan 0.000 0.506 219 L N 0.000 121.244 121.223 0.036 0.000 2.949 219 L HA 0.000 4.341 4.340 0.001 0.000 0.249 219 L CA 0.000 54.852 54.840 0.019 0.000 0.813 219 L CB 0.000 42.066 42.059 0.011 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502