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 2vid_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENNVTKVKDT NIFPYTGVVA FKSATGFVVG KNTILTNKHV SKNYKVGDRI DATA SEQUENCE TAHPNSDKGN GGIYSIKKII NYPGKEDVSV IQVEERAIER GPKGFNFNDN DATA SEQUENCE VTPFKYAAGA KAGERIKVIG YPHPYXXKYV LYESTGPVMS VEGSSIVYSA DATA SEQUENCE HTESGNSGSP VLNSNNELVG IHFASDVXXX DNRNAYGVYF TPEIKKFIAE DATA SEQUENCE NIDK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.631 176.600 0.051 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 N N 2.858 121.575 118.700 0.027 0.000 2.841 2 N HA 0.258 4.999 4.740 0.002 0.000 0.257 2 N C -1.749 173.759 175.510 -0.004 0.000 1.396 2 N CA -0.367 52.687 53.050 0.008 0.000 0.823 2 N CB 0.490 38.929 38.487 -0.080 0.000 1.162 2 N HN 0.427 nan 8.380 nan 0.000 0.503 3 N N 2.224 120.940 118.700 0.027 0.000 2.746 3 N HA 0.263 5.004 4.740 0.002 0.000 0.250 3 N C -1.792 173.747 175.510 0.050 0.000 1.146 3 N CA -0.274 52.792 53.050 0.027 0.000 0.828 3 N CB 0.722 39.222 38.487 0.021 0.000 1.158 3 N HN -0.055 nan 8.380 nan 0.000 0.519 4 V N 1.958 121.912 119.914 0.067 0.000 2.417 4 V HA 0.648 4.770 4.120 0.002 0.000 0.291 4 V C 0.107 176.309 176.094 0.180 0.000 1.024 4 V CA -0.606 61.768 62.300 0.124 0.000 0.861 4 V CB 1.376 33.271 31.823 0.121 0.000 0.985 4 V HN 0.695 nan 8.190 nan 0.000 0.436 5 T N 1.182 115.855 114.554 0.198 0.000 2.912 5 T HA 0.527 4.878 4.350 0.002 0.000 0.299 5 T C -0.704 174.006 174.700 0.017 0.000 1.052 5 T CA -0.937 61.240 62.100 0.129 0.000 0.996 5 T CB 1.815 70.705 68.868 0.037 0.000 1.070 5 T HN 0.601 nan 8.240 nan 0.000 0.465 6 K N 2.201 122.483 120.400 -0.196 0.000 2.412 6 K HA 0.350 4.671 4.320 0.002 0.000 0.281 6 K C -0.333 176.047 176.600 -0.368 0.000 1.027 6 K CA -0.607 55.322 56.287 -0.596 0.000 0.989 6 K CB 0.427 32.606 32.500 -0.536 0.000 0.935 6 K HN 0.540 nan 8.250 nan 0.000 0.475 7 V N 5.223 124.882 119.914 -0.425 0.000 2.446 7 V HA 0.009 4.130 4.120 0.002 0.000 0.276 7 V C 1.633 177.520 176.094 -0.344 0.000 1.030 7 V CA 0.695 62.732 62.300 -0.440 0.000 1.033 7 V CB 0.269 31.686 31.823 -0.677 0.000 0.993 7 V HN 1.035 nan 8.190 nan 0.000 0.477 8 K N 4.065 124.306 120.400 -0.265 0.000 1.985 8 K HA -0.126 4.195 4.320 0.002 0.000 0.210 8 K C 0.920 177.424 176.600 -0.160 0.000 1.047 8 K CA 1.862 58.047 56.287 -0.169 0.000 0.932 8 K CB -0.119 32.316 32.500 -0.108 0.000 0.716 8 K HN 0.719 nan 8.250 nan 0.000 0.439 9 D N -0.325 119.963 120.400 -0.187 0.000 2.440 9 D HA 0.185 4.826 4.640 0.002 0.000 0.239 9 D C 0.421 176.624 176.300 -0.162 0.000 1.084 9 D CA 0.218 54.149 54.000 -0.117 0.000 0.843 9 D CB 1.573 42.352 40.800 -0.036 0.000 1.097 9 D HN 0.297 nan 8.370 nan 0.000 0.531 10 T N -0.805 113.684 114.554 -0.108 0.000 3.107 10 T HA 0.126 4.478 4.350 0.002 0.000 0.249 10 T C 1.116 175.834 174.700 0.030 0.000 1.096 10 T CA 0.247 62.312 62.100 -0.059 0.000 1.012 10 T CB -0.417 68.455 68.868 0.006 0.000 0.977 10 T HN 0.292 nan 8.240 nan 0.000 0.527 11 N N 1.335 120.035 118.700 -0.000 0.000 2.275 11 N HA 0.563 5.304 4.740 0.002 0.000 0.236 11 N C 0.321 175.784 175.510 -0.078 0.000 1.154 11 N CA -0.263 52.737 53.050 -0.083 0.000 0.866 11 N CB -0.222 38.270 38.487 0.008 0.000 1.093 11 N HN 0.832 nan 8.380 nan 0.000 0.515 12 I N -5.716 114.865 120.570 0.018 0.000 3.002 12 I HA 0.716 4.887 4.170 0.002 0.000 0.310 12 I C -0.333 175.822 176.117 0.064 0.000 1.087 12 I CA -1.314 60.020 61.300 0.057 0.000 1.017 12 I CB 1.602 39.663 38.000 0.103 0.000 1.226 12 I HN 0.011 nan 8.210 nan 0.000 0.443 13 F N 4.544 124.428 119.950 -0.110 0.000 2.471 13 F HA 0.397 4.925 4.527 0.002 0.000 0.353 13 F C -1.505 174.124 175.800 -0.285 0.000 1.113 13 F CA -1.273 56.610 58.000 -0.195 0.000 1.262 13 F CB 0.962 39.858 39.000 -0.172 0.000 1.146 13 F HN 0.391 nan 8.300 nan 0.000 0.578 14 P HA -0.057 nan 4.420 nan 0.000 0.249 14 P C 0.583 177.378 177.300 -0.841 0.000 1.229 14 P CA 0.932 62.992 63.100 -1.732 0.000 0.788 14 P CB -0.143 30.813 31.700 -1.240 0.000 1.072 15 Y N 1.131 121.272 120.300 -0.265 0.000 2.439 15 Y HA -0.091 4.460 4.550 0.002 0.000 0.292 15 Y C 2.479 178.302 175.900 -0.129 0.000 1.130 15 Y CA 1.551 59.574 58.100 -0.129 0.000 1.254 15 Y CB -1.873 36.525 38.460 -0.104 0.000 1.000 15 Y HN 0.052 nan 8.280 nan 0.000 0.554 16 T N -3.529 110.934 114.554 -0.151 0.000 3.155 16 T HA 0.002 4.353 4.350 0.002 0.000 0.264 16 T C 1.961 176.570 174.700 -0.151 0.000 1.160 16 T CA 0.858 62.792 62.100 -0.276 0.000 1.075 16 T CB -0.499 68.157 68.868 -0.353 0.000 0.921 16 T HN 0.410 nan 8.240 nan 0.000 0.533 17 G N 0.537 109.184 108.800 -0.255 0.000 3.042 17 G HA2 0.397 4.358 3.960 0.002 0.000 0.212 17 G HA3 0.397 4.358 3.960 0.002 0.000 0.212 17 G C 0.169 175.141 174.900 0.120 0.000 1.166 17 G CA -0.264 44.618 45.100 -0.364 0.000 0.767 17 G HN 0.492 nan 8.290 nan 0.000 0.546 18 V N 0.993 121.037 119.914 0.218 0.000 2.532 18 V HA 0.602 4.723 4.120 0.002 0.000 0.295 18 V C 0.145 176.404 176.094 0.276 0.000 1.041 18 V CA -0.805 61.688 62.300 0.322 0.000 0.926 18 V CB 1.587 33.578 31.823 0.279 0.000 0.992 18 V HN 0.185 nan 8.190 nan 0.000 0.457 19 V N 1.402 121.475 119.914 0.264 0.000 3.001 19 V HA 1.032 5.153 4.120 0.002 0.000 0.314 19 V C -0.222 175.921 176.094 0.082 0.000 1.099 19 V CA -0.947 61.416 62.300 0.106 0.000 0.989 19 V CB 1.942 33.749 31.823 -0.027 0.000 1.040 19 V HN 1.104 nan 8.190 nan 0.000 0.434 20 A N 2.521 125.193 122.820 -0.247 0.000 2.303 20 A HA 0.885 5.206 4.320 0.002 0.000 0.320 20 A C -0.781 176.473 177.584 -0.549 0.000 1.192 20 A CA -0.481 51.251 52.037 -0.508 0.000 0.821 20 A CB 0.456 18.685 19.000 -1.286 0.000 1.188 20 A HN 0.751 nan 8.150 nan 0.000 0.492 21 F N 1.393 121.241 119.950 -0.170 0.000 2.291 21 F HA 0.518 5.046 4.527 0.002 0.000 0.305 21 F C 2.161 178.027 175.800 0.110 0.000 1.171 21 F CA 0.388 58.331 58.000 -0.095 0.000 1.090 21 F CB 0.562 39.465 39.000 -0.162 0.000 1.436 21 F HN 0.683 nan 8.300 nan 0.000 0.509 22 K N 0.076 120.786 120.400 0.516 0.000 2.034 22 K HA -0.161 4.160 4.320 0.002 0.000 0.214 22 K C 1.124 177.936 176.600 0.353 0.000 1.051 22 K CA 2.229 58.770 56.287 0.424 0.000 0.931 22 K CB -1.338 31.381 32.500 0.364 0.000 0.715 22 K HN 0.685 nan 8.250 nan 0.000 0.446 23 S N -1.991 113.912 115.700 0.338 0.000 2.828 23 S HA 0.684 5.155 4.470 0.002 0.000 0.240 23 S C -0.131 174.641 174.600 0.286 0.000 0.912 23 S CA 0.084 58.448 58.200 0.274 0.000 1.100 23 S CB -0.100 63.225 63.200 0.209 0.000 1.271 23 S HN 1.334 nan 8.310 nan 0.000 0.476 24 A N 0.723 123.745 122.820 0.336 0.000 2.557 24 A HA 0.909 5.230 4.320 0.002 0.000 0.292 24 A C -0.589 177.286 177.584 0.484 0.000 1.139 24 A CA -0.755 51.482 52.037 0.333 0.000 0.665 24 A CB 0.905 20.010 19.000 0.175 0.000 1.285 24 A HN 0.317 nan 8.150 nan 0.000 0.433 25 T N -0.547 114.299 114.554 0.487 0.000 2.932 25 T HA 0.822 5.173 4.350 0.002 0.000 0.289 25 T C 0.200 175.257 174.700 0.595 0.000 1.039 25 T CA 0.072 62.520 62.100 0.580 0.000 1.024 25 T CB 1.875 71.018 68.868 0.458 0.000 1.090 25 T HN 1.664 nan 8.240 nan 0.000 0.496 26 G N 0.353 109.496 108.800 0.570 0.000 2.749 26 G HA2 0.795 4.756 3.960 0.002 0.000 0.300 26 G HA3 0.795 4.756 3.960 0.002 0.000 0.300 26 G C -1.966 173.217 174.900 0.472 0.000 1.352 26 G CA -0.933 44.458 45.100 0.485 0.000 0.789 26 G HN 0.771 nan 8.290 nan 0.000 0.509 27 F N -2.050 118.063 119.950 0.272 0.000 2.713 27 F HA 0.733 5.261 4.527 0.002 0.000 0.311 27 F C -0.897 175.041 175.800 0.230 0.000 1.141 27 F CA -1.491 56.680 58.000 0.285 0.000 0.939 27 F CB 1.245 40.485 39.000 0.400 0.000 1.325 27 F HN 0.413 nan 8.300 nan 0.000 0.453 28 V N 2.148 122.282 119.914 0.366 0.000 2.530 28 V HA 0.339 4.461 4.120 0.002 0.000 0.282 28 V C 0.733 176.934 176.094 0.178 0.000 1.048 28 V CA 0.160 62.563 62.300 0.171 0.000 0.997 28 V CB 1.118 32.965 31.823 0.039 0.000 0.987 28 V HN 0.938 nan 8.190 nan 0.000 0.477 29 V N 1.194 121.142 119.914 0.055 0.000 3.548 29 V HA 0.799 4.920 4.120 0.002 0.000 0.279 29 V C 0.614 176.678 176.094 -0.051 0.000 1.446 29 V CA 0.740 63.039 62.300 -0.001 0.000 1.023 29 V CB 0.027 31.806 31.823 -0.073 0.000 0.820 29 V HN 1.031 nan 8.190 nan 0.000 0.438 30 G N -0.021 108.770 108.800 -0.016 0.000 2.427 30 G HA2 0.320 4.282 3.960 0.002 0.000 0.306 30 G HA3 0.320 4.282 3.960 0.002 0.000 0.306 30 G C -1.404 173.513 174.900 0.029 0.000 1.280 30 G CA -0.611 44.476 45.100 -0.022 0.000 0.837 30 G HN 0.207 nan 8.290 nan 0.000 0.482 31 K N 0.887 121.294 120.400 0.012 0.000 2.453 31 K HA 0.044 4.366 4.320 0.002 0.000 0.280 31 K C 0.411 177.027 176.600 0.027 0.000 1.045 31 K CA 0.665 56.977 56.287 0.042 0.000 1.059 31 K CB -0.095 32.410 32.500 0.007 0.000 0.901 31 K HN 0.494 nan 8.250 nan 0.000 0.475 32 N N 1.687 120.437 118.700 0.083 0.000 2.681 32 N HA -0.171 4.570 4.740 0.002 0.000 0.250 32 N C -1.206 174.090 175.510 -0.357 0.000 1.133 32 N CA 1.664 54.554 53.050 -0.267 0.000 0.732 32 N CB -1.207 37.156 38.487 -0.207 0.000 1.107 32 N HN 0.613 nan 8.380 nan 0.000 0.559 33 T N 0.575 115.051 114.554 -0.130 0.000 2.881 33 T HA 0.723 5.074 4.350 0.002 0.000 0.290 33 T C 0.503 175.173 174.700 -0.050 0.000 1.000 33 T CA -0.825 61.204 62.100 -0.119 0.000 0.978 33 T CB 2.104 70.918 68.868 -0.089 0.000 0.997 33 T HN 0.287 nan 8.240 nan 0.000 0.443 34 I N 0.141 120.661 120.570 -0.084 0.000 2.892 34 I HA 0.864 5.035 4.170 0.002 0.000 0.306 34 I C -1.643 174.389 176.117 -0.142 0.000 1.078 34 I CA -1.457 59.797 61.300 -0.077 0.000 1.032 34 I CB 1.660 39.651 38.000 -0.016 0.000 1.229 34 I HN 0.370 nan 8.210 nan 0.000 0.435 35 L N 2.940 123.956 121.223 -0.346 0.000 2.334 35 L HA 0.768 5.109 4.340 0.002 0.000 0.276 35 L C -0.001 176.730 176.870 -0.231 0.000 1.014 35 L CA 0.279 54.914 54.840 -0.341 0.000 0.815 35 L CB 1.882 43.593 42.059 -0.581 0.000 1.268 35 L HN 0.980 nan 8.230 nan 0.000 0.428 36 T N 1.756 116.276 114.554 -0.056 0.000 2.618 36 T HA 0.485 4.837 4.350 0.002 0.000 0.293 36 T C -0.923 173.754 174.700 -0.038 0.000 1.093 36 T CA -0.676 61.413 62.100 -0.018 0.000 1.061 36 T CB 0.901 69.693 68.868 -0.127 0.000 1.498 36 T HN 0.670 nan 8.240 nan 0.000 0.494 37 N N 0.499 119.118 118.700 -0.135 0.000 2.495 37 N HA 0.349 5.090 4.740 0.002 0.000 0.280 37 N C 0.806 176.206 175.510 -0.183 0.000 1.168 37 N CA -0.728 52.221 53.050 -0.169 0.000 0.978 37 N CB 1.106 39.336 38.487 -0.428 0.000 1.191 37 N HN 0.466 nan 8.380 nan 0.000 0.497 38 K N 0.377 120.734 120.400 -0.072 0.000 2.103 38 K HA -0.199 4.122 4.320 0.002 0.000 0.207 38 K C 1.703 178.302 176.600 -0.003 0.000 1.048 38 K CA 1.104 57.380 56.287 -0.017 0.000 0.930 38 K CB -0.212 32.303 32.500 0.025 0.000 0.716 38 K HN 0.650 nan 8.250 nan 0.000 0.444 39 H N -0.670 118.419 119.070 0.033 0.000 2.524 39 H HA 0.031 4.588 4.556 0.002 0.000 0.282 39 H C 1.636 176.985 175.328 0.034 0.000 1.016 39 H CA 0.709 56.781 56.048 0.040 0.000 1.270 39 H CB -0.056 29.744 29.762 0.062 0.000 1.394 39 H HN -0.051 nan 8.280 nan 0.000 0.568 40 V N 1.691 121.442 119.914 -0.272 0.000 2.331 40 V HA -0.201 3.920 4.120 0.002 0.000 0.242 40 V C 2.894 178.960 176.094 -0.047 0.000 1.034 40 V CA 1.703 63.890 62.300 -0.188 0.000 1.027 40 V CB -0.390 31.156 31.823 -0.462 0.000 0.667 40 V HN 0.599 nan 8.190 nan 0.000 0.457 41 S N 1.851 117.486 115.700 -0.109 0.000 2.447 41 S HA -0.236 4.235 4.470 0.002 0.000 0.233 41 S C 1.855 176.533 174.600 0.129 0.000 1.006 41 S CA 1.446 59.663 58.200 0.028 0.000 0.957 41 S CB -0.621 62.577 63.200 -0.005 0.000 0.773 41 S HN 0.822 nan 8.310 nan 0.000 0.507 42 K N 1.579 122.027 120.400 0.080 0.000 2.280 42 K HA 0.018 4.339 4.320 0.002 0.000 0.202 42 K C 1.040 177.669 176.600 0.047 0.000 1.047 42 K CA 1.289 57.616 56.287 0.067 0.000 0.942 42 K CB -0.392 32.143 32.500 0.058 0.000 0.739 42 K HN 0.216 nan 8.250 nan 0.000 0.457 43 N N -0.320 118.405 118.700 0.041 0.000 2.398 43 N HA 0.043 4.785 4.740 0.002 0.000 0.188 43 N C -0.640 174.656 175.510 -0.356 0.000 1.122 43 N CA 0.389 53.363 53.050 -0.126 0.000 0.866 43 N CB 0.103 38.493 38.487 -0.161 0.000 0.970 43 N HN 0.216 nan 8.380 nan 0.000 0.462 44 Y N 0.637 120.960 120.300 0.038 0.000 2.602 44 Y HA 0.399 4.950 4.550 0.002 0.000 0.330 44 Y C 0.539 176.475 175.900 0.061 0.000 1.114 44 Y CA -0.995 57.149 58.100 0.073 0.000 1.182 44 Y CB 1.442 39.973 38.460 0.119 0.000 1.305 44 Y HN -0.163 nan 8.280 nan 0.000 0.502 45 K N -1.296 119.236 120.400 0.220 0.000 2.495 45 K HA 0.698 5.019 4.320 0.002 0.000 0.268 45 K C -1.696 174.988 176.600 0.141 0.000 1.008 45 K CA -1.076 55.294 56.287 0.139 0.000 0.882 45 K CB 1.418 33.966 32.500 0.080 0.000 1.443 45 K HN 0.312 nan 8.250 nan 0.000 0.447 46 V N 1.481 121.453 119.914 0.096 0.000 2.644 46 V HA 0.122 4.244 4.120 0.002 0.000 0.305 46 V C 1.437 177.573 176.094 0.070 0.000 1.053 46 V CA 2.030 64.374 62.300 0.072 0.000 1.186 46 V CB -0.082 31.770 31.823 0.048 0.000 0.895 46 V HN 1.134 nan 8.190 nan 0.000 0.490 47 G N 3.495 112.335 108.800 0.066 0.000 2.234 47 G HA2 -0.188 3.774 3.960 0.002 0.000 0.235 47 G HA3 -0.188 3.774 3.960 0.002 0.000 0.235 47 G C 0.033 174.983 174.900 0.083 0.000 0.997 47 G CA 0.090 45.227 45.100 0.062 0.000 0.623 47 G HN 0.663 nan 8.290 nan 0.000 0.514 48 D N 0.529 121.005 120.400 0.127 0.000 2.371 48 D HA 0.606 5.247 4.640 0.002 0.000 0.242 48 D C 1.006 177.391 176.300 0.142 0.000 1.218 48 D CA 0.132 54.238 54.000 0.177 0.000 0.945 48 D CB 0.480 41.483 40.800 0.339 0.000 1.137 48 D HN 0.395 nan 8.370 nan 0.000 0.464 49 R N -0.238 120.348 120.500 0.143 0.000 2.778 49 R HA 0.637 4.979 4.340 0.002 0.000 0.277 49 R C -0.514 175.782 176.300 -0.007 0.000 0.977 49 R CA -0.788 55.351 56.100 0.064 0.000 0.950 49 R CB 1.369 31.700 30.300 0.052 0.000 1.165 49 R HN 0.385 nan 8.270 nan 0.000 0.474 50 I N -2.783 117.735 120.570 -0.088 0.000 2.892 50 I HA 0.618 4.790 4.170 0.002 0.000 0.306 50 I C -0.679 175.367 176.117 -0.119 0.000 1.078 50 I CA -0.391 60.755 61.300 -0.256 0.000 1.032 50 I CB 2.558 40.240 38.000 -0.529 0.000 1.229 50 I HN 0.322 nan 8.210 nan 0.000 0.435 51 T N 3.380 117.805 114.554 -0.214 0.000 2.807 51 T HA 0.794 5.145 4.350 0.002 0.000 0.279 51 T C -0.219 174.398 174.700 -0.138 0.000 0.993 51 T CA -0.450 61.558 62.100 -0.153 0.000 0.970 51 T CB 1.388 70.114 68.868 -0.237 0.000 0.950 51 T HN 0.934 nan 8.240 nan 0.000 0.441 52 A N 2.960 125.755 122.820 -0.042 0.000 2.328 52 A HA 0.526 4.847 4.320 0.002 0.000 0.284 52 A C 0.540 177.926 177.584 -0.330 0.000 1.160 52 A CA -0.455 51.512 52.037 -0.117 0.000 0.818 52 A CB -0.730 18.203 19.000 -0.112 0.000 1.087 52 A HN 1.279 nan 8.150 nan 0.000 0.504 53 H N 0.035 119.138 119.070 0.056 0.000 2.315 53 H HA -0.127 4.430 4.556 0.002 0.000 0.324 53 H C -2.338 173.041 175.328 0.085 0.000 0.996 53 H CA 0.267 56.372 56.048 0.094 0.000 1.090 53 H CB -1.786 28.021 29.762 0.075 0.000 1.580 53 H HN 0.456 nan 8.280 nan 0.000 0.374 54 P HA 0.198 nan 4.420 nan 0.000 0.271 54 P C 0.462 177.880 177.300 0.197 0.000 1.218 54 P CA 0.602 63.763 63.100 0.102 0.000 0.780 54 P CB 0.790 32.521 31.700 0.052 0.000 0.901 55 N N 0.292 119.087 118.700 0.158 0.000 2.502 55 N HA 0.199 4.940 4.740 0.002 0.000 0.280 55 N C 1.292 176.882 175.510 0.134 0.000 1.223 55 N CA -0.462 52.665 53.050 0.128 0.000 0.966 55 N CB -0.215 38.321 38.487 0.082 0.000 1.203 55 N HN 0.365 nan 8.380 nan 0.000 0.565 56 S N -1.341 114.415 115.700 0.092 0.000 2.419 56 S HA -0.032 4.440 4.470 0.002 0.000 0.233 56 S C 1.816 176.453 174.600 0.062 0.000 1.016 56 S CA 1.700 59.950 58.200 0.085 0.000 0.974 56 S CB -0.448 62.782 63.200 0.049 0.000 0.786 56 S HN 0.919 nan 8.310 nan 0.000 0.492 57 D N 0.573 121.004 120.400 0.051 0.000 2.394 57 D HA 0.389 5.031 4.640 0.002 0.000 0.237 57 D C 1.707 178.028 176.300 0.035 0.000 1.028 57 D CA 1.421 55.441 54.000 0.034 0.000 0.937 57 D CB -0.516 40.298 40.800 0.024 0.000 1.072 57 D HN 0.491 nan 8.370 nan 0.000 0.457 58 K N -1.082 119.342 120.400 0.041 0.000 2.398 58 K HA 0.506 4.828 4.320 0.002 0.000 0.176 58 K C 1.102 177.723 176.600 0.036 0.000 1.870 58 K CA 0.656 56.964 56.287 0.036 0.000 1.038 58 K CB -0.208 32.303 32.500 0.018 0.000 1.717 58 K HN 0.921 nan 8.250 nan 0.000 0.546 59 G N 1.926 110.751 108.800 0.041 0.000 2.415 59 G HA2 0.491 4.452 3.960 0.002 0.000 0.269 59 G HA3 0.491 4.452 3.960 0.002 0.000 0.269 59 G C -0.149 174.775 174.900 0.041 0.000 1.209 59 G CA 0.459 45.580 45.100 0.034 0.000 0.835 59 G HN 0.941 nan 8.290 nan 0.000 0.534 60 N N -1.195 117.503 118.700 -0.002 0.000 3.106 60 N HA 0.474 5.215 4.740 0.002 0.000 0.253 60 N C 0.431 175.825 175.510 -0.193 0.000 1.506 60 N CA -0.250 52.750 53.050 -0.083 0.000 0.876 60 N CB 0.816 39.250 38.487 -0.088 0.000 1.452 60 N HN 0.416 nan 8.380 nan 0.000 0.542 61 G N -1.983 106.487 108.800 -0.549 0.000 3.233 61 G HA2 0.546 4.507 3.960 0.002 0.000 0.227 61 G HA3 0.546 4.507 3.960 0.002 0.000 0.227 61 G C 0.504 175.344 174.900 -0.099 0.000 1.175 61 G CA 0.146 44.972 45.100 -0.455 0.000 0.781 61 G HN 1.177 nan 8.290 nan 0.000 0.542 62 G N -0.514 108.206 108.800 -0.133 0.000 2.459 62 G HA2 0.006 3.967 3.960 0.002 0.000 0.685 62 G HA3 0.006 3.967 3.960 0.002 0.000 0.685 62 G C -1.046 173.659 174.900 -0.324 0.000 1.303 62 G CA -0.978 43.967 45.100 -0.259 0.000 0.907 62 G HN 0.371 nan 8.290 nan 0.000 0.632 63 I N 0.789 121.024 120.570 -0.558 0.000 2.406 63 I HA 0.559 4.730 4.170 0.002 0.000 0.290 63 I C -0.660 175.091 176.117 -0.609 0.000 0.999 63 I CA -0.795 60.284 61.300 -0.368 0.000 1.124 63 I CB 1.644 39.536 38.000 -0.180 0.000 1.289 63 I HN 0.484 nan 8.210 nan 0.000 0.441 64 Y N 3.220 123.516 120.300 -0.006 0.000 2.499 64 Y HA 0.382 4.934 4.550 0.002 0.000 0.347 64 Y C 0.358 176.230 175.900 -0.046 0.000 0.987 64 Y CA -0.799 57.295 58.100 -0.010 0.000 1.044 64 Y CB 2.115 40.562 38.460 -0.023 0.000 1.245 64 Y HN 0.397 nan 8.280 nan 0.000 0.461 65 S N 2.510 118.271 115.700 0.102 0.000 2.513 65 S HA 0.478 4.950 4.470 0.002 0.000 0.276 65 S C -0.348 174.264 174.600 0.020 0.000 1.254 65 S CA -0.563 57.667 58.200 0.050 0.000 1.053 65 S CB -0.032 63.193 63.200 0.042 0.000 0.958 65 S HN 0.518 nan 8.310 nan 0.000 0.491 66 I N 5.335 125.920 120.570 0.024 0.000 2.533 66 I HA 0.115 4.287 4.170 0.002 0.000 0.284 66 I C 1.339 177.462 176.117 0.009 0.000 1.109 66 I CA 0.169 61.475 61.300 0.011 0.000 1.412 66 I CB 0.817 38.856 38.000 0.065 0.000 1.396 66 I HN 0.799 nan 8.210 nan 0.000 0.543 67 K N 5.338 125.726 120.400 -0.019 0.000 2.391 67 K HA 0.310 4.631 4.320 0.002 0.000 0.197 67 K C 0.317 176.915 176.600 -0.004 0.000 1.087 67 K CA -0.162 56.118 56.287 -0.012 0.000 1.012 67 K CB 0.822 33.305 32.500 -0.028 0.000 0.925 67 K HN 0.448 nan 8.250 nan 0.000 0.547 68 K N 0.905 121.303 120.400 -0.004 0.000 2.557 68 K HA 0.418 4.739 4.320 0.002 0.000 0.261 68 K C -1.835 174.780 176.600 0.025 0.000 0.932 68 K CA -0.623 55.670 56.287 0.009 0.000 0.829 68 K CB 1.932 34.428 32.500 -0.007 0.000 1.358 68 K HN 0.068 nan 8.250 nan 0.000 0.430 69 I N 4.702 125.301 120.570 0.047 0.000 2.447 69 I HA 0.395 4.567 4.170 0.002 0.000 0.287 69 I C -1.030 175.137 176.117 0.083 0.000 1.023 69 I CA -0.832 60.508 61.300 0.068 0.000 1.083 69 I CB 1.642 39.691 38.000 0.083 0.000 1.245 69 I HN 0.410 nan 8.210 nan 0.000 0.434 70 I N 5.804 126.442 120.570 0.115 0.000 2.476 70 I HA 0.303 4.474 4.170 0.002 0.000 0.281 70 I C -0.417 175.874 176.117 0.291 0.000 1.040 70 I CA -0.405 61.006 61.300 0.185 0.000 1.094 70 I CB 1.090 39.197 38.000 0.178 0.000 1.219 70 I HN 0.415 nan 8.210 nan 0.000 0.450 71 N N 3.900 122.722 118.700 0.203 0.000 2.530 71 N HA 0.095 4.836 4.740 0.002 0.000 0.273 71 N C -0.654 174.890 175.510 0.057 0.000 1.173 71 N CA -0.347 52.790 53.050 0.145 0.000 0.967 71 N CB 0.551 39.067 38.487 0.048 0.000 1.109 71 N HN 0.411 nan 8.380 nan 0.000 0.453 72 Y N 3.128 123.238 120.300 -0.316 0.000 2.569 72 Y HA 0.208 4.759 4.550 0.001 0.000 0.332 72 Y C -2.101 173.502 175.900 -0.495 0.000 1.120 72 Y CA -2.170 55.361 58.100 -0.949 0.000 1.416 72 Y CB 0.360 38.372 38.460 -0.747 0.000 1.210 72 Y HN 0.469 nan 8.280 nan 0.000 0.528 73 P HA 0.391 nan 4.420 nan 0.000 0.277 73 P C -0.395 176.280 177.300 -1.043 0.000 1.354 73 P CA 0.361 63.032 63.100 -0.715 0.000 0.891 73 P CB 0.440 31.888 31.700 -0.420 0.000 1.058 74 G N 2.694 111.067 108.800 -0.712 0.000 2.321 74 G HA2 0.109 4.070 3.960 0.002 0.000 0.298 74 G HA3 0.109 4.070 3.960 0.002 0.000 0.298 74 G C 0.320 175.099 174.900 -0.201 0.000 1.385 74 G CA -0.688 44.121 45.100 -0.486 0.000 0.856 74 G HN 0.349 nan 8.290 nan 0.000 0.584 75 K N -0.351 119.996 120.400 -0.088 0.000 2.148 75 K HA 0.040 4.362 4.320 0.002 0.000 0.204 75 K C 0.430 176.986 176.600 -0.074 0.000 1.050 75 K CA 1.189 57.434 56.287 -0.071 0.000 0.942 75 K CB 0.010 32.474 32.500 -0.061 0.000 0.724 75 K HN 0.341 nan 8.250 nan 0.000 0.446 76 E N 1.990 122.188 120.200 -0.004 0.000 2.392 76 E HA -0.018 4.333 4.350 0.002 0.000 0.264 76 E C -0.605 175.930 176.600 -0.107 0.000 1.024 76 E CA 0.014 56.353 56.400 -0.102 0.000 0.903 76 E CB 0.702 30.368 29.700 -0.057 0.000 0.963 76 E HN 0.100 nan 8.360 nan 0.000 0.432 77 D N 2.984 123.205 120.400 -0.299 0.000 2.619 77 D HA 0.122 4.763 4.640 0.002 0.000 0.224 77 D C -1.438 174.824 176.300 -0.063 0.000 1.133 77 D CA -0.084 53.813 54.000 -0.171 0.000 1.017 77 D CB -0.167 40.493 40.800 -0.233 0.000 1.077 77 D HN 0.028 nan 8.370 nan 0.000 0.503 78 V N 1.245 121.161 119.914 0.002 0.000 2.577 78 V HA 0.454 4.576 4.120 0.002 0.000 0.303 78 V C -0.228 175.936 176.094 0.116 0.000 1.042 78 V CA -0.804 61.534 62.300 0.062 0.000 0.872 78 V CB 1.981 33.828 31.823 0.040 0.000 0.998 78 V HN 0.268 nan 8.190 nan 0.000 0.423 79 S N 3.556 119.325 115.700 0.115 0.000 2.538 79 S HA 0.761 5.232 4.470 0.002 0.000 0.288 79 S C -1.046 173.642 174.600 0.146 0.000 1.108 79 S CA -0.444 57.843 58.200 0.144 0.000 0.971 79 S CB 1.864 65.098 63.200 0.056 0.000 1.041 79 S HN 0.463 nan 8.310 nan 0.000 0.483 80 V N 5.832 125.864 119.914 0.196 0.000 2.439 80 V HA 0.533 4.654 4.120 0.002 0.000 0.282 80 V C -0.515 175.606 176.094 0.044 0.000 1.039 80 V CA -0.601 61.747 62.300 0.079 0.000 0.913 80 V CB 1.274 33.100 31.823 0.004 0.000 0.983 80 V HN 0.724 nan 8.190 nan 0.000 0.460 81 I N 4.925 125.500 120.570 0.008 0.000 2.410 81 I HA 0.449 4.620 4.170 0.002 0.000 0.286 81 I C -0.047 176.029 176.117 -0.068 0.000 1.009 81 I CA -0.512 60.791 61.300 0.006 0.000 1.111 81 I CB 1.595 39.635 38.000 0.067 0.000 1.262 81 I HN 0.656 nan 8.210 nan 0.000 0.443 82 Q N 4.548 124.300 119.800 -0.080 0.000 2.222 82 Q HA 0.698 5.039 4.340 0.002 0.000 0.252 82 Q C -0.360 175.535 176.000 -0.176 0.000 0.926 82 Q CA -0.775 54.940 55.803 -0.146 0.000 0.899 82 Q CB 3.070 31.743 28.738 -0.109 0.000 1.250 82 Q HN 0.578 nan 8.270 nan 0.000 0.441 83 V N -1.845 117.886 119.914 -0.304 0.000 2.864 83 V HA 0.438 4.559 4.120 0.002 0.000 0.314 83 V C -0.221 175.743 176.094 -0.217 0.000 1.073 83 V CA -1.213 60.912 62.300 -0.291 0.000 0.956 83 V CB 1.956 33.479 31.823 -0.501 0.000 1.023 83 V HN 0.593 nan 8.190 nan 0.000 0.435 84 E N 1.725 121.874 120.200 -0.085 0.000 2.465 84 E HA -0.013 4.339 4.350 0.002 0.000 0.260 84 E C 0.892 177.502 176.600 0.018 0.000 0.980 84 E CA 0.722 57.111 56.400 -0.017 0.000 0.927 84 E CB 1.156 30.876 29.700 0.034 0.000 0.934 84 E HN 0.980 nan 8.360 nan 0.000 0.459 85 E N 3.322 123.535 120.200 0.023 0.000 2.118 85 E HA -0.201 4.150 4.350 0.002 0.000 0.195 85 E C 0.616 177.359 176.600 0.238 0.000 0.992 85 E CA 0.800 57.258 56.400 0.095 0.000 0.804 85 E CB 0.266 30.008 29.700 0.071 0.000 0.741 85 E HN 0.221 nan 8.360 nan 0.000 0.458 86 R N 0.591 121.213 120.500 0.203 0.000 2.216 86 R HA 0.323 4.664 4.340 0.002 0.000 0.332 86 R C -0.875 175.608 176.300 0.306 0.000 1.056 86 R CA -0.054 56.196 56.100 0.250 0.000 0.901 86 R CB 0.804 31.163 30.300 0.099 0.000 1.039 86 R HN 0.074 nan 8.270 nan 0.000 0.456 87 A N 5.300 128.362 122.820 0.404 0.000 2.561 87 A HA -0.013 4.308 4.320 0.002 0.000 0.234 87 A C 1.400 179.057 177.584 0.121 0.000 1.055 87 A CA -0.315 51.728 52.037 0.012 0.000 0.756 87 A CB 0.179 18.966 19.000 -0.354 0.000 0.986 87 A HN 0.798 nan 8.150 nan 0.000 0.505 88 I N 0.574 121.110 120.570 -0.057 0.000 2.202 88 I HA -0.074 4.098 4.170 0.002 0.000 0.242 88 I C 1.015 177.160 176.117 0.047 0.000 1.091 88 I CA 1.466 62.773 61.300 0.011 0.000 1.368 88 I CB -1.229 36.752 38.000 -0.031 0.000 1.058 88 I HN 0.653 nan 8.210 nan 0.000 0.410 89 E N 1.184 121.319 120.200 -0.109 0.000 2.191 89 E HA 0.288 4.639 4.350 0.002 0.000 0.263 89 E C -0.182 176.211 176.600 -0.345 0.000 0.881 89 E CA -0.727 55.589 56.400 -0.139 0.000 0.757 89 E CB 1.820 31.443 29.700 -0.128 0.000 1.147 89 E HN 0.217 nan 8.360 nan 0.000 0.414 90 R N 1.469 121.620 120.500 -0.582 0.000 2.756 90 R HA 0.295 4.636 4.340 0.002 0.000 0.264 90 R C 0.302 176.350 176.300 -0.420 0.000 1.026 90 R CA -0.052 55.543 56.100 -0.841 0.000 1.121 90 R CB 0.315 29.752 30.300 -1.439 0.000 0.999 90 R HN 0.484 nan 8.270 nan 0.000 0.449 91 G N 1.305 109.933 108.800 -0.286 0.000 2.537 91 G HA2 0.334 4.295 3.960 0.002 0.000 0.297 91 G HA3 0.334 4.295 3.960 0.002 0.000 0.297 91 G C -1.894 172.934 174.900 -0.120 0.000 1.310 91 G CA -1.630 43.385 45.100 -0.142 0.000 1.027 91 G HN 0.496 nan 8.290 nan 0.000 0.505 92 P HA 0.050 nan 4.420 nan 0.000 0.226 92 P C 0.960 178.243 177.300 -0.029 0.000 1.153 92 P CA 1.069 64.149 63.100 -0.033 0.000 0.777 92 P CB 0.253 31.957 31.700 0.007 0.000 0.794 93 K N -0.598 119.790 120.400 -0.020 0.000 2.498 93 K HA 0.419 4.740 4.320 0.002 0.000 0.207 93 K C 0.771 177.365 176.600 -0.010 0.000 1.033 93 K CA 0.066 56.347 56.287 -0.010 0.000 1.138 93 K CB 0.304 32.804 32.500 -0.000 0.000 0.860 93 K HN 0.102 nan 8.250 nan 0.000 0.490 94 G N 0.731 109.496 108.800 -0.059 0.000 2.548 94 G HA2 -0.279 3.682 3.960 0.002 0.000 0.208 94 G HA3 -0.279 3.682 3.960 0.002 0.000 0.208 94 G C 0.030 174.858 174.900 -0.120 0.000 1.308 94 G CA -0.751 44.305 45.100 -0.072 0.000 0.924 94 G HN 0.101 nan 8.290 nan 0.000 0.540 95 F N 1.297 121.283 119.950 0.059 0.000 2.456 95 F HA 0.185 4.713 4.527 0.002 0.000 0.298 95 F C 1.837 177.744 175.800 0.178 0.000 1.104 95 F CA 0.896 58.946 58.000 0.084 0.000 1.435 95 F CB 0.159 39.190 39.000 0.051 0.000 1.078 95 F HN 0.369 nan 8.300 nan 0.000 0.546 96 N N 0.785 119.660 118.700 0.291 0.000 2.442 96 N HA -0.094 4.647 4.740 0.002 0.000 0.265 96 N C 1.066 176.728 175.510 0.254 0.000 1.138 96 N CA 0.006 53.211 53.050 0.259 0.000 0.956 96 N CB 0.404 38.983 38.487 0.154 0.000 1.067 96 N HN 0.103 nan 8.380 nan 0.000 0.474 97 F N 5.252 125.266 119.950 0.106 0.000 2.087 97 F HA -0.263 4.266 4.527 0.002 0.000 0.299 97 F C 1.662 177.362 175.800 -0.166 0.000 1.100 97 F CA 1.760 59.602 58.000 -0.263 0.000 1.226 97 F CB 0.003 38.706 39.000 -0.495 0.000 0.983 97 F HN 0.570 nan 8.300 nan 0.000 0.479 98 N N 0.128 118.812 118.700 -0.025 0.000 2.459 98 N HA -0.131 4.610 4.740 0.002 0.000 0.181 98 N C 1.072 176.501 175.510 -0.135 0.000 1.046 98 N CA 1.207 54.186 53.050 -0.118 0.000 0.904 98 N CB -0.432 38.068 38.487 0.021 0.000 0.964 98 N HN 0.430 nan 8.380 nan 0.000 0.444 99 D N 0.340 120.696 120.400 -0.073 0.000 2.323 99 D HA 0.035 4.676 4.640 0.002 0.000 0.209 99 D C 1.021 177.278 176.300 -0.070 0.000 0.973 99 D CA 0.443 54.412 54.000 -0.052 0.000 0.874 99 D CB 0.050 40.850 40.800 -0.000 0.000 0.930 99 D HN 0.228 nan 8.370 nan 0.000 0.521 100 N N 0.253 118.884 118.700 -0.115 0.000 2.282 100 N HA 0.023 4.765 4.740 0.002 0.000 0.185 100 N C 0.482 175.959 175.510 -0.055 0.000 1.099 100 N CA 0.137 53.158 53.050 -0.047 0.000 0.878 100 N CB 2.043 40.534 38.487 0.008 0.000 0.993 100 N HN 0.107 nan 8.380 nan 0.000 0.481 101 V N -1.341 118.406 119.914 -0.279 0.000 3.126 101 V HA 0.741 4.863 4.120 0.002 0.000 0.314 101 V C -0.346 175.591 176.094 -0.263 0.000 1.138 101 V CA -0.725 61.396 62.300 -0.299 0.000 1.034 101 V CB 1.603 33.045 31.823 -0.634 0.000 1.075 101 V HN 0.090 nan 8.190 nan 0.000 0.442 102 T N -0.026 114.388 114.554 -0.234 0.000 2.864 102 T HA 0.673 5.024 4.350 0.002 0.000 0.299 102 T C -2.929 171.592 174.700 -0.298 0.000 1.011 102 T CA -1.820 60.155 62.100 -0.208 0.000 0.975 102 T CB 1.143 69.963 68.868 -0.081 0.000 0.962 102 T HN 0.692 nan 8.240 nan 0.000 0.448 103 P HA 0.313 nan 4.420 nan 0.000 0.269 103 P C -0.585 176.563 177.300 -0.254 0.000 1.215 103 P CA -0.458 62.513 63.100 -0.215 0.000 0.780 103 P CB 0.256 31.886 31.700 -0.118 0.000 0.898 104 F N 1.068 121.039 119.950 0.035 0.000 2.382 104 F HA 0.334 4.862 4.527 0.002 0.000 0.331 104 F C 1.383 177.096 175.800 -0.144 0.000 1.121 104 F CA -0.020 57.974 58.000 -0.009 0.000 1.183 104 F CB 0.618 39.578 39.000 -0.067 0.000 1.207 104 F HN 0.111 nan 8.300 nan 0.000 0.555 105 K N 1.961 122.423 120.400 0.103 0.000 2.138 105 K HA 0.308 4.629 4.320 0.002 0.000 0.263 105 K C -1.407 175.168 176.600 -0.042 0.000 0.965 105 K CA -0.624 55.634 56.287 -0.048 0.000 0.868 105 K CB 0.700 33.208 32.500 0.014 0.000 1.083 105 K HN 0.442 nan 8.250 nan 0.000 0.443 106 Y N 1.463 121.766 120.300 0.005 0.000 2.511 106 Y HA 0.119 4.671 4.550 0.003 0.000 0.332 106 Y C 0.919 176.819 175.900 0.000 0.000 1.177 106 Y CA -0.034 58.051 58.100 -0.024 0.000 1.422 106 Y CB 0.545 38.972 38.460 -0.056 0.000 1.271 106 Y HN 0.642 nan 8.280 nan 0.000 0.550 107 A N 2.485 125.413 122.820 0.180 0.000 2.448 107 A HA 0.393 4.714 4.320 0.002 0.000 0.239 107 A C 1.451 179.096 177.584 0.102 0.000 1.080 107 A CA 0.140 52.245 52.037 0.113 0.000 0.779 107 A CB -0.140 18.913 19.000 0.088 0.000 1.026 107 A HN 1.022 nan 8.150 nan 0.000 0.499 108 A N 1.073 123.942 122.820 0.082 0.000 1.972 108 A HA 0.407 4.728 4.320 0.002 0.000 0.219 108 A C 1.325 178.960 177.584 0.085 0.000 1.169 108 A CA 2.137 54.217 52.037 0.071 0.000 0.635 108 A CB -0.604 18.433 19.000 0.061 0.000 0.810 108 A HN 2.393 nan 8.150 nan 0.000 0.446 109 G N -3.486 105.384 108.800 0.115 0.000 2.325 109 G HA2 0.637 4.598 3.960 0.002 0.000 0.295 109 G HA3 0.637 4.598 3.960 0.002 0.000 0.295 109 G C -1.310 173.727 174.900 0.228 0.000 1.274 109 G CA 0.045 45.270 45.100 0.207 0.000 0.857 109 G HN 1.377 nan 8.290 nan 0.000 0.499 110 A N -1.132 121.857 122.820 0.281 0.000 2.574 110 A HA 0.956 5.277 4.320 0.002 0.000 0.297 110 A C -0.625 177.010 177.584 0.086 0.000 1.062 110 A CA 0.281 52.432 52.037 0.189 0.000 0.686 110 A CB 1.804 20.968 19.000 0.273 0.000 1.285 110 A HN 2.064 nan 8.150 nan 0.000 0.403 111 K N 0.345 120.776 120.400 0.052 0.000 2.469 111 K HA 0.909 5.231 4.320 0.002 0.000 0.254 111 K C -0.037 176.573 176.600 0.017 0.000 0.939 111 K CA -0.148 56.150 56.287 0.018 0.000 0.812 111 K CB 0.989 33.501 32.500 0.019 0.000 1.301 111 K HN 2.446 nan 8.250 nan 0.000 0.433 112 A N 0.459 123.281 122.820 0.004 0.000 2.598 112 A HA 0.425 4.746 4.320 0.002 0.000 0.239 112 A C 1.583 179.175 177.584 0.013 0.000 1.032 112 A CA 1.344 53.386 52.037 0.008 0.000 0.760 112 A CB -1.448 17.551 19.000 -0.000 0.000 0.946 112 A HN 2.540 nan 8.150 nan 0.000 0.512 113 G N 1.205 110.015 108.800 0.016 0.000 2.345 113 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 113 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 113 G C 0.324 175.233 174.900 0.016 0.000 1.058 113 G CA 0.580 45.689 45.100 0.014 0.000 0.632 113 G HN 1.613 nan 8.290 nan 0.000 0.508 114 E N 1.660 121.871 120.200 0.018 0.000 2.404 114 E HA 0.475 4.826 4.350 0.002 0.000 0.261 114 E C 0.109 176.715 176.600 0.010 0.000 1.074 114 E CA -0.366 56.044 56.400 0.015 0.000 0.917 114 E CB 0.530 30.242 29.700 0.020 0.000 0.965 114 E HN 0.515 nan 8.360 nan 0.000 0.433 115 R N 1.879 122.378 120.500 -0.000 0.000 2.297 115 R HA 0.349 4.690 4.340 0.002 0.000 0.308 115 R C -0.259 176.019 176.300 -0.037 0.000 1.029 115 R CA -0.589 55.504 56.100 -0.012 0.000 0.929 115 R CB 0.543 30.837 30.300 -0.010 0.000 1.046 115 R HN 0.549 nan 8.270 nan 0.000 0.461 116 I N -0.995 119.536 120.570 -0.064 0.000 3.170 116 I HA 0.562 4.734 4.170 0.002 0.000 0.312 116 I C -0.825 175.207 176.117 -0.141 0.000 1.085 116 I CA -1.042 60.182 61.300 -0.126 0.000 0.999 116 I CB 1.469 39.349 38.000 -0.200 0.000 1.233 116 I HN 0.469 nan 8.210 nan 0.000 0.467 117 K N 1.063 121.350 120.400 -0.187 0.000 2.422 117 K HA 0.809 5.130 4.320 0.002 0.000 0.251 117 K C -1.814 174.643 176.600 -0.240 0.000 0.933 117 K CA -0.871 55.315 56.287 -0.169 0.000 0.798 117 K CB 2.390 34.819 32.500 -0.118 0.000 1.238 117 K HN 0.450 nan 8.250 nan 0.000 0.428 118 V N 4.024 123.813 119.914 -0.208 0.000 2.357 118 V HA 0.393 4.515 4.120 0.002 0.000 0.284 118 V C -0.392 175.615 176.094 -0.146 0.000 1.018 118 V CA -0.698 61.469 62.300 -0.222 0.000 0.841 118 V CB 0.785 32.464 31.823 -0.240 0.000 0.991 118 V HN 0.682 nan 8.190 nan 0.000 0.437 119 I N 4.414 124.899 120.570 -0.142 0.000 2.378 119 I HA 0.883 5.054 4.170 0.002 0.000 0.291 119 I C 0.728 176.782 176.117 -0.106 0.000 0.992 119 I CA 0.098 61.346 61.300 -0.086 0.000 1.154 119 I CB 1.699 39.679 38.000 -0.032 0.000 1.315 119 I HN 0.812 nan 8.210 nan 0.000 0.448 120 G N 4.288 112.978 108.800 -0.183 0.000 2.393 120 G HA2 0.291 4.252 3.960 0.002 0.000 0.264 120 G HA3 0.291 4.252 3.960 0.002 0.000 0.264 120 G C -1.939 172.693 174.900 -0.447 0.000 1.221 120 G CA -0.476 44.434 45.100 -0.316 0.000 0.912 120 G HN 0.276 nan 8.290 nan 0.000 0.483 121 Y N 1.649 122.036 120.300 0.144 0.000 2.836 121 Y HA 0.385 4.937 4.550 0.002 0.000 0.359 121 Y C -1.519 174.400 175.900 0.032 0.000 1.060 121 Y CA -1.974 56.224 58.100 0.165 0.000 1.161 121 Y CB 1.818 40.416 38.460 0.230 0.000 1.225 121 Y HN 0.283 nan 8.280 nan 0.000 0.621 122 P HA -0.088 nan 4.420 nan 0.000 0.237 122 P C -0.606 176.437 177.300 -0.428 0.000 1.178 122 P CA 1.113 64.001 63.100 -0.354 0.000 0.766 122 P CB 0.174 31.496 31.700 -0.630 0.000 0.876 123 H N 0.601 119.706 119.070 0.057 0.000 2.906 123 H HA 0.259 4.816 4.556 0.002 0.000 0.324 123 H C -1.781 173.629 175.328 0.137 0.000 0.973 123 H CA -1.866 54.218 56.048 0.060 0.000 1.321 123 H CB 1.393 31.150 29.762 -0.008 0.000 1.535 123 H HN -0.082 nan 8.280 nan 0.000 0.518 124 P HA -0.087 nan 4.420 nan 0.000 0.255 124 P C 0.408 177.773 177.300 0.107 0.000 1.301 124 P CA 0.044 63.245 63.100 0.167 0.000 0.817 124 P CB -0.378 31.405 31.700 0.139 0.000 1.259 129 Y N 0.717 121.049 120.300 0.053 0.000 2.327 129 Y HA 0.560 5.112 4.550 0.002 0.000 0.336 129 Y C 0.510 176.539 175.900 0.216 0.000 1.035 129 Y CA -1.037 57.102 58.100 0.066 0.000 1.165 129 Y CB 1.870 40.271 38.460 -0.099 0.000 1.181 129 Y HN 0.375 nan 8.280 nan 0.000 0.494 130 V N 5.711 125.931 119.914 0.510 0.000 2.407 130 V HA 0.244 4.366 4.120 0.002 0.000 0.291 130 V C -0.534 175.825 176.094 0.441 0.000 1.018 130 V CA -0.897 61.636 62.300 0.389 0.000 0.842 130 V CB 1.499 33.516 31.823 0.322 0.000 0.996 130 V HN 0.520 nan 8.190 nan 0.000 0.426 131 L N 5.999 127.324 121.223 0.170 0.000 2.331 131 L HA 0.493 4.834 4.340 0.002 0.000 0.278 131 L C -0.825 175.924 176.870 -0.203 0.000 1.106 131 L CA 0.527 55.299 54.840 -0.114 0.000 0.824 131 L CB 0.316 42.264 42.059 -0.185 0.000 1.142 131 L HN 0.540 nan 8.230 nan 0.000 0.443 132 Y N 2.454 122.653 120.300 -0.168 0.000 2.562 132 Y HA 0.522 5.073 4.550 0.002 0.000 0.343 132 Y C -0.280 175.553 175.900 -0.113 0.000 1.025 132 Y CA -0.755 57.283 58.100 -0.103 0.000 1.082 132 Y CB 1.747 40.173 38.460 -0.056 0.000 1.264 132 Y HN 0.542 nan 8.280 nan 0.000 0.478 133 E N 1.006 121.257 120.200 0.085 0.000 2.199 133 E HA 0.471 4.822 4.350 0.002 0.000 0.265 133 E C -1.545 175.091 176.600 0.059 0.000 0.882 133 E CA -0.533 55.897 56.400 0.050 0.000 0.759 133 E CB 1.480 31.213 29.700 0.055 0.000 1.148 133 E HN 0.463 nan 8.360 nan 0.000 0.412 134 S N 3.165 118.873 115.700 0.012 0.000 2.519 134 S HA 0.479 4.951 4.470 0.002 0.000 0.309 134 S C -0.656 173.934 174.600 -0.016 0.000 1.100 134 S CA -0.496 57.713 58.200 0.015 0.000 1.059 134 S CB 1.117 64.321 63.200 0.007 0.000 1.008 134 S HN 0.573 nan 8.310 nan 0.000 0.478 135 T N 1.478 116.033 114.554 0.003 0.000 2.940 135 T HA 0.947 5.299 4.350 0.002 0.000 0.288 135 T C 0.295 174.999 174.700 0.005 0.000 1.033 135 T CA -0.362 61.730 62.100 -0.013 0.000 1.033 135 T CB 1.368 70.232 68.868 -0.007 0.000 1.079 135 T HN 1.253 nan 8.240 nan 0.000 0.496 136 G N 1.025 109.824 108.800 -0.002 0.000 2.338 136 G HA2 0.540 4.502 3.960 0.002 0.000 0.295 136 G HA3 0.540 4.502 3.960 0.002 0.000 0.295 136 G C -3.535 171.380 174.900 0.025 0.000 1.461 136 G CA -1.051 44.062 45.100 0.023 0.000 0.817 136 G HN 0.701 nan 8.290 nan 0.000 0.556 137 P HA 0.433 nan 4.420 nan 0.000 0.282 137 P C 0.158 177.500 177.300 0.070 0.000 1.249 137 P CA -0.320 62.802 63.100 0.036 0.000 0.806 137 P CB 1.674 33.389 31.700 0.025 0.000 0.984 138 V N 4.806 124.760 119.914 0.068 0.000 2.529 138 V HA -0.041 4.080 4.120 0.002 0.000 0.292 138 V C 1.932 178.057 176.094 0.052 0.000 1.028 138 V CA 0.534 62.890 62.300 0.094 0.000 1.074 138 V CB 0.023 31.892 31.823 0.077 0.000 0.958 138 V HN 0.530 nan 8.190 nan 0.000 0.481 139 M N 3.061 122.684 119.600 0.039 0.000 2.447 139 M HA 0.146 4.627 4.480 0.002 0.000 0.266 139 M C 0.697 176.999 176.300 0.002 0.000 1.120 139 M CA 0.725 56.029 55.300 0.007 0.000 1.166 139 M CB -0.288 32.299 32.600 -0.022 0.000 1.349 139 M HN 0.829 nan 8.290 nan 0.000 0.463 140 S N -0.872 114.830 115.700 0.002 0.000 2.567 140 S HA 0.658 5.130 4.470 0.002 0.000 0.270 140 S C -0.930 173.646 174.600 -0.040 0.000 1.152 140 S CA -1.035 57.155 58.200 -0.016 0.000 0.835 140 S CB 2.436 65.630 63.200 -0.011 0.000 1.115 140 S HN -0.056 nan 8.310 nan 0.000 0.459 141 V N 0.654 120.509 119.914 -0.099 0.000 2.482 141 V HA 0.806 4.927 4.120 0.002 0.000 0.295 141 V C -0.807 175.165 176.094 -0.203 0.000 1.026 141 V CA -0.268 61.897 62.300 -0.226 0.000 0.856 141 V CB 1.435 33.020 31.823 -0.398 0.000 1.001 141 V HN 0.967 nan 8.190 nan 0.000 0.424 142 E N 3.260 123.358 120.200 -0.170 0.000 2.281 142 E HA 0.588 4.939 4.350 0.002 0.000 0.266 142 E C 0.610 177.163 176.600 -0.079 0.000 0.893 142 E CA 0.324 56.662 56.400 -0.104 0.000 0.798 142 E CB 1.317 30.988 29.700 -0.049 0.000 1.245 142 E HN 1.799 nan 8.360 nan 0.000 0.410 143 G N 3.274 112.036 108.800 -0.063 0.000 2.685 143 G HA2 -0.419 3.543 3.960 0.002 0.000 0.329 143 G HA3 -0.419 3.543 3.960 0.002 0.000 0.329 143 G C 1.262 176.191 174.900 0.048 0.000 1.271 143 G CA 1.455 46.556 45.100 0.002 0.000 1.003 143 G HN 1.805 nan 8.290 nan 0.000 0.549 144 S N -0.620 115.117 115.700 0.061 0.000 2.671 144 S HA 0.536 5.007 4.470 0.002 0.000 0.220 144 S C 0.689 175.338 174.600 0.082 0.000 0.951 144 S CA 1.096 59.349 58.200 0.087 0.000 0.932 144 S CB 0.346 63.562 63.200 0.027 0.000 0.777 144 S HN 1.419 nan 8.310 nan 0.000 0.508 145 S N 1.178 116.914 115.700 0.059 0.000 2.456 145 S HA 0.658 5.129 4.470 0.002 0.000 0.316 145 S C -0.759 173.882 174.600 0.069 0.000 1.089 145 S CA -0.862 57.395 58.200 0.095 0.000 1.101 145 S CB 0.726 63.977 63.200 0.085 0.000 0.995 145 S HN 0.544 nan 8.310 nan 0.000 0.468 146 I N 5.800 126.468 120.570 0.163 0.000 2.406 146 I HA 0.631 4.802 4.170 0.002 0.000 0.290 146 I C -1.345 174.858 176.117 0.144 0.000 0.999 146 I CA -0.713 60.686 61.300 0.164 0.000 1.124 146 I CB 1.475 39.657 38.000 0.304 0.000 1.289 146 I HN 0.405 nan 8.210 nan 0.000 0.441 147 V N 8.135 128.076 119.914 0.045 0.000 2.555 147 V HA 0.526 4.647 4.120 0.002 0.000 0.302 147 V C -1.143 174.875 176.094 -0.127 0.000 1.038 147 V CA -0.477 61.706 62.300 -0.195 0.000 0.887 147 V CB 1.446 33.216 31.823 -0.087 0.000 0.991 147 V HN 0.674 nan 8.190 nan 0.000 0.434 148 Y N 0.983 121.193 120.300 -0.150 0.000 2.504 148 Y HA 0.659 5.210 4.550 0.002 0.000 0.344 148 Y C -0.047 175.771 175.900 -0.137 0.000 1.023 148 Y CA -1.187 56.850 58.100 -0.105 0.000 1.020 148 Y CB 1.913 40.335 38.460 -0.063 0.000 1.282 148 Y HN 0.382 nan 8.280 nan 0.000 0.454 149 S N 2.115 117.844 115.700 0.049 0.000 3.363 149 S HA 0.776 5.248 4.470 0.002 0.000 0.267 149 S C -0.625 174.015 174.600 0.067 0.000 1.288 149 S CA 0.033 58.235 58.200 0.003 0.000 0.948 149 S CB -1.244 61.951 63.200 -0.008 0.000 1.397 149 S HN 0.995 nan 8.310 nan 0.000 0.493 150 A N 3.327 126.211 122.820 0.108 0.000 2.422 150 A HA 0.535 4.856 4.320 0.002 0.000 0.302 150 A C -0.792 176.837 177.584 0.075 0.000 1.041 150 A CA -0.755 51.345 52.037 0.106 0.000 0.708 150 A CB 0.655 19.725 19.000 0.116 0.000 1.257 150 A HN 0.880 nan 8.150 nan 0.000 0.414 151 H N 1.634 120.697 119.070 -0.010 0.000 2.848 151 H HA 0.486 5.043 4.556 0.002 0.000 0.317 151 H C 0.534 175.822 175.328 -0.066 0.000 1.046 151 H CA 1.677 57.707 56.048 -0.030 0.000 1.470 151 H CB 0.616 30.365 29.762 -0.022 0.000 1.483 151 H HN 0.767 nan 8.280 nan 0.000 0.548 152 T N 2.605 116.799 114.554 -0.599 0.000 2.906 152 T HA 0.499 4.850 4.350 0.002 0.000 0.295 152 T C -0.579 173.850 174.700 -0.452 0.000 1.075 152 T CA -1.210 60.623 62.100 -0.444 0.000 1.005 152 T CB 2.343 70.974 68.868 -0.396 0.000 1.136 152 T HN 0.497 nan 8.240 nan 0.000 0.498 153 E N 0.563 120.615 120.200 -0.247 0.000 2.334 153 E HA 0.423 4.774 4.350 0.002 0.000 0.256 153 E C 1.362 177.961 176.600 -0.002 0.000 0.958 153 E CA -0.596 55.734 56.400 -0.116 0.000 0.821 153 E CB 1.723 31.363 29.700 -0.100 0.000 1.269 153 E HN 0.767 nan 8.360 nan 0.000 0.413 154 S N -0.367 115.361 115.700 0.048 0.000 2.383 154 S HA -0.130 4.342 4.470 0.002 0.000 0.229 154 S C 1.832 176.531 174.600 0.165 0.000 1.030 154 S CA 1.400 59.667 58.200 0.111 0.000 1.002 154 S CB -0.663 62.594 63.200 0.095 0.000 0.829 154 S HN 0.646 nan 8.310 nan 0.000 0.467 155 G N 1.624 110.506 108.800 0.136 0.000 2.501 155 G HA2 -0.201 3.760 3.960 0.002 0.000 0.220 155 G HA3 -0.201 3.760 3.960 0.002 0.000 0.220 155 G C 1.250 176.279 174.900 0.215 0.000 1.114 155 G CA 0.834 46.048 45.100 0.191 0.000 0.757 155 G HN 0.689 nan 8.290 nan 0.000 0.559 156 N N 0.205 118.989 118.700 0.141 0.000 2.512 156 N HA 0.047 4.788 4.740 0.002 0.000 0.183 156 N C 0.712 176.434 175.510 0.355 0.000 1.073 156 N CA -0.043 53.080 53.050 0.122 0.000 0.911 156 N CB 0.121 38.497 38.487 -0.184 0.000 0.964 156 N HN 0.049 nan 8.380 nan 0.000 0.447 157 S N 0.001 115.941 115.700 0.401 0.000 2.784 157 S HA 0.137 4.609 4.470 0.002 0.000 0.322 157 S C 1.384 176.153 174.600 0.281 0.000 1.234 157 S CA 0.857 59.282 58.200 0.375 0.000 1.064 157 S CB 0.013 63.414 63.200 0.336 0.000 0.787 157 S HN 0.629 nan 8.310 nan 0.000 0.506 158 G N 3.138 112.112 108.800 0.291 0.000 2.176 158 G HA2 -0.263 3.698 3.960 0.002 0.000 0.253 158 G HA3 -0.263 3.698 3.960 0.002 0.000 0.253 158 G C 0.205 175.376 174.900 0.452 0.000 0.979 158 G CA 0.080 45.359 45.100 0.299 0.000 0.641 158 G HN 0.744 nan 8.290 nan 0.000 0.530 159 S N 3.007 118.942 115.700 0.391 0.000 2.560 159 S HA 0.446 4.917 4.470 0.002 0.000 0.284 159 S C -1.565 173.138 174.600 0.172 0.000 1.327 159 S CA -0.210 58.152 58.200 0.270 0.000 1.055 159 S CB 1.331 64.590 63.200 0.098 0.000 0.868 159 S HN 0.431 nan 8.310 nan 0.000 0.506 160 P HA 0.191 nan 4.420 nan 0.000 0.275 160 P C -1.056 175.983 177.300 -0.435 0.000 1.228 160 P CA -0.329 62.327 63.100 -0.740 0.000 0.786 160 P CB 0.500 31.420 31.700 -1.301 0.000 0.927 161 V N 4.429 124.110 119.914 -0.388 0.000 2.384 161 V HA 0.351 4.472 4.120 0.002 0.000 0.287 161 V C 0.457 176.333 176.094 -0.363 0.000 1.020 161 V CA -0.485 61.593 62.300 -0.369 0.000 0.850 161 V CB 1.056 32.659 31.823 -0.367 0.000 0.987 161 V HN 0.387 nan 8.190 nan 0.000 0.436 162 L N 4.480 125.487 121.223 -0.360 0.000 2.342 162 L HA 0.608 4.949 4.340 0.002 0.000 0.271 162 L C 0.153 176.907 176.870 -0.193 0.000 1.008 162 L CA -0.822 53.830 54.840 -0.315 0.000 0.818 162 L CB 2.237 44.061 42.059 -0.392 0.000 1.296 162 L HN 0.782 nan 8.230 nan 0.000 0.427 163 N N -0.435 118.192 118.700 -0.122 0.000 2.374 163 N HA 0.043 4.785 4.740 0.002 0.000 0.284 163 N C 0.803 176.276 175.510 -0.061 0.000 1.280 163 N CA -0.105 52.905 53.050 -0.067 0.000 0.963 163 N CB 0.192 38.668 38.487 -0.018 0.000 1.141 163 N HN 0.575 nan 8.380 nan 0.000 0.565 164 S N -1.905 113.775 115.700 -0.032 0.000 2.447 164 S HA -0.149 4.322 4.470 0.002 0.000 0.233 164 S C 1.044 175.636 174.600 -0.013 0.000 1.006 164 S CA 0.981 59.166 58.200 -0.024 0.000 0.957 164 S CB -0.586 62.608 63.200 -0.010 0.000 0.773 164 S HN 0.717 nan 8.310 nan 0.000 0.507 165 N N 1.823 120.523 118.700 -0.000 0.000 2.276 165 N HA 0.141 4.882 4.740 0.002 0.000 0.212 165 N C -0.353 175.186 175.510 0.049 0.000 1.127 165 N CA -0.082 52.983 53.050 0.025 0.000 0.834 165 N CB -0.668 37.839 38.487 0.032 0.000 1.014 165 N HN 0.224 nan 8.380 nan 0.000 0.491 166 N N 0.144 118.840 118.700 -0.007 0.000 2.741 166 N HA -0.194 4.547 4.740 0.002 0.000 0.250 166 N C -1.162 174.367 175.510 0.032 0.000 1.115 166 N CA 0.820 53.847 53.050 -0.038 0.000 0.724 166 N CB -1.341 37.137 38.487 -0.014 0.000 1.090 166 N HN 0.618 nan 8.380 nan 0.000 0.558 167 E N 0.098 120.306 120.200 0.013 0.000 2.277 167 E HA 0.382 4.734 4.350 0.002 0.000 0.274 167 E C 0.169 176.730 176.600 -0.065 0.000 1.022 167 E CA -0.942 55.478 56.400 0.034 0.000 0.853 167 E CB 1.235 30.971 29.700 0.060 0.000 1.086 167 E HN 0.061 nan 8.360 nan 0.000 0.397 168 L N 3.368 124.557 121.223 -0.057 0.000 2.410 168 L HA 0.014 4.356 4.340 0.002 0.000 0.273 168 L C 0.448 177.374 176.870 0.093 0.000 1.144 168 L CA 0.402 55.185 54.840 -0.095 0.000 0.863 168 L CB 1.077 43.090 42.059 -0.076 0.000 1.140 168 L HN 0.592 nan 8.230 nan 0.000 0.463 169 V N 1.958 121.902 119.914 0.049 0.000 3.635 169 V HA 0.782 4.903 4.120 0.002 0.000 0.266 169 V C 0.615 176.771 176.094 0.102 0.000 1.316 169 V CA 0.636 62.994 62.300 0.098 0.000 1.060 169 V CB -0.196 31.680 31.823 0.089 0.000 0.820 169 V HN 0.886 nan 8.190 nan 0.000 0.447 170 G N -0.289 108.574 108.800 0.104 0.000 2.441 170 G HA2 0.553 4.514 3.960 0.002 0.000 0.294 170 G HA3 0.553 4.514 3.960 0.002 0.000 0.294 170 G C -2.089 172.858 174.900 0.078 0.000 1.393 170 G CA -0.182 44.872 45.100 -0.077 0.000 0.796 170 G HN 0.399 nan 8.290 nan 0.000 0.494 171 I N 0.148 120.757 120.570 0.065 0.000 2.465 171 I HA 0.580 4.751 4.170 0.002 0.000 0.291 171 I C -0.269 176.065 176.117 0.361 0.000 1.014 171 I CA -0.993 60.514 61.300 0.345 0.000 1.093 171 I CB 1.760 40.100 38.000 0.566 0.000 1.267 171 I HN 0.738 nan 8.210 nan 0.000 0.431 172 H N 6.689 125.937 119.070 0.296 0.000 2.848 172 H HA 0.183 4.740 4.556 0.002 0.000 0.341 172 H C -0.179 175.380 175.328 0.386 0.000 1.060 172 H CA 0.604 56.849 56.048 0.328 0.000 1.444 172 H CB 0.736 30.637 29.762 0.231 0.000 1.446 172 H HN 0.528 nan 8.280 nan 0.000 0.583 173 F N 1.803 121.522 119.950 -0.386 0.000 2.876 173 F HA 0.678 5.206 4.527 0.002 0.000 0.344 173 F C -0.418 175.265 175.800 -0.195 0.000 1.029 173 F CA 0.259 58.173 58.000 -0.143 0.000 1.154 173 F CB 0.369 39.397 39.000 0.046 0.000 1.040 173 F HN 0.604 nan 8.300 nan 0.000 0.576 174 A N 0.655 122.734 122.820 -1.236 0.000 2.612 174 A HA 0.774 5.096 4.320 0.002 0.000 0.293 174 A C -0.879 176.506 177.584 -0.331 0.000 1.075 174 A CA -0.069 51.548 52.037 -0.699 0.000 0.680 174 A CB 0.923 19.415 19.000 -0.846 0.000 1.279 174 A HN 0.441 nan 8.150 nan 0.000 0.411 175 S N 0.139 115.789 115.700 -0.083 0.000 2.740 175 S HA 0.804 5.276 4.470 0.002 0.000 0.300 175 S C -1.372 173.258 174.600 0.051 0.000 1.147 175 S CA -0.914 57.278 58.200 -0.013 0.000 0.871 175 S CB 1.376 64.553 63.200 -0.038 0.000 1.173 175 S HN 0.582 nan 8.310 nan 0.000 0.510 176 D N 0.561 120.996 120.400 0.057 0.000 2.225 176 D HA 0.552 5.193 4.640 0.002 0.000 0.249 176 D C -0.150 176.157 176.300 0.011 0.000 1.052 176 D CA -0.318 53.717 54.000 0.057 0.000 0.909 176 D CB 1.890 42.741 40.800 0.085 0.000 1.186 176 D HN 0.326 nan 8.370 nan 0.000 0.431 182 N N 0.164 118.877 118.700 0.021 0.000 2.376 182 N HA 0.200 4.941 4.740 0.002 0.000 0.249 182 N C 0.624 176.134 175.510 -0.000 0.000 1.140 182 N CA -0.341 52.716 53.050 0.011 0.000 0.870 182 N CB 0.496 38.986 38.487 0.006 0.000 1.124 182 N HN 0.729 nan 8.380 nan 0.000 0.505 183 R N -0.600 119.904 120.500 0.006 0.000 2.641 183 R HA 0.289 4.631 4.340 0.002 0.000 0.269 183 R C -0.522 175.730 176.300 -0.081 0.000 1.074 183 R CA -0.319 55.770 56.100 -0.018 0.000 1.133 183 R CB 0.453 30.755 30.300 0.003 0.000 1.029 183 R HN -0.103 nan 8.270 nan 0.000 0.488 184 N N -0.131 118.481 118.700 -0.146 0.000 2.492 184 N HA 0.476 5.217 4.740 0.002 0.000 0.289 184 N C -1.063 174.065 175.510 -0.637 0.000 1.133 184 N CA -0.413 52.422 53.050 -0.360 0.000 0.961 184 N CB 1.946 40.219 38.487 -0.356 0.000 1.186 184 N HN 0.778 nan 8.380 nan 0.000 0.493 185 A N 0.953 123.227 122.820 -0.909 0.000 2.386 185 A HA 0.781 5.102 4.320 0.002 0.000 0.308 185 A C -1.664 174.937 177.584 -1.638 0.000 1.128 185 A CA -0.504 50.938 52.037 -0.991 0.000 0.789 185 A CB 0.890 19.669 19.000 -0.368 0.000 1.325 185 A HN 0.609 nan 8.150 nan 0.000 0.437 186 Y N -0.444 119.467 120.300 -0.648 0.000 2.406 186 Y HA 0.605 5.156 4.550 0.002 0.000 0.340 186 Y C 0.726 176.433 175.900 -0.322 0.000 0.975 186 Y CA -0.276 57.492 58.100 -0.553 0.000 1.056 186 Y CB 2.604 40.734 38.460 -0.549 0.000 1.210 186 Y HN 0.941 nan 8.280 nan 0.000 0.448 187 G N 0.917 109.853 108.800 0.227 0.000 2.569 187 G HA2 0.597 4.558 3.960 0.002 0.000 0.300 187 G HA3 0.597 4.558 3.960 0.002 0.000 0.300 187 G C -1.655 173.494 174.900 0.415 0.000 1.269 187 G CA -0.940 44.453 45.100 0.489 0.000 0.959 187 G HN 0.404 nan 8.290 nan 0.000 0.478 188 V N 0.916 120.963 119.914 0.222 0.000 2.432 188 V HA 0.243 4.365 4.120 0.002 0.000 0.275 188 V C -0.492 175.462 176.094 -0.233 0.000 1.043 188 V CA -0.575 61.697 62.300 -0.048 0.000 0.925 188 V CB 0.790 32.493 31.823 -0.199 0.000 0.985 188 V HN 0.615 nan 8.190 nan 0.000 0.466 189 Y N 4.743 124.887 120.300 -0.261 0.000 2.310 189 Y HA 0.479 5.030 4.550 0.002 0.000 0.326 189 Y C -0.098 175.591 175.900 -0.351 0.000 1.151 189 Y CA -1.091 56.843 58.100 -0.277 0.000 1.195 189 Y CB 1.038 39.449 38.460 -0.081 0.000 1.210 189 Y HN 0.558 nan 8.280 nan 0.000 0.483 190 F N 4.763 124.412 119.950 -0.501 0.000 2.462 190 F HA 0.172 4.700 4.527 0.002 0.000 0.354 190 F C 0.843 176.418 175.800 -0.375 0.000 1.192 190 F CA -0.576 57.192 58.000 -0.387 0.000 1.173 190 F CB -0.155 38.578 39.000 -0.444 0.000 1.402 190 F HN 0.461 nan 8.300 nan 0.000 0.595 191 T N 0.256 114.801 114.554 -0.016 0.000 2.828 191 T HA 0.175 4.527 4.350 0.002 0.000 0.290 191 T C -1.708 172.990 174.700 -0.004 0.000 1.019 191 T CA -1.769 60.356 62.100 0.042 0.000 1.031 191 T CB 1.307 70.224 68.868 0.081 0.000 1.001 191 T HN 0.143 nan 8.240 nan 0.000 0.531 192 P HA -0.140 nan 4.420 nan 0.000 0.216 192 P C 1.471 178.794 177.300 0.038 0.000 1.153 192 P CA 1.248 64.351 63.100 0.005 0.000 0.858 192 P CB 0.064 31.779 31.700 0.025 0.000 0.789 193 E N -0.492 119.748 120.200 0.067 0.000 2.077 193 E HA -0.168 4.184 4.350 0.002 0.000 0.193 193 E C 1.901 178.582 176.600 0.134 0.000 0.989 193 E CA 1.028 57.500 56.400 0.119 0.000 0.800 193 E CB -0.462 29.324 29.700 0.144 0.000 0.746 193 E HN 0.159 nan 8.360 nan 0.000 0.452 194 I N 0.685 121.268 120.570 0.021 0.000 2.286 194 I HA -0.231 3.941 4.170 0.002 0.000 0.245 194 I C 2.449 178.625 176.117 0.099 0.000 1.104 194 I CA 0.910 62.153 61.300 -0.096 0.000 1.397 194 I CB -0.194 37.672 38.000 -0.223 0.000 1.072 194 I HN 0.028 nan 8.210 nan 0.000 0.417 195 K N 0.986 121.418 120.400 0.053 0.000 2.044 195 K HA -0.270 4.051 4.320 0.002 0.000 0.210 195 K C 2.192 178.841 176.600 0.081 0.000 1.049 195 K CA 1.576 57.876 56.287 0.021 0.000 0.927 195 K CB -0.233 32.187 32.500 -0.133 0.000 0.713 195 K HN 0.233 nan 8.250 nan 0.000 0.443 196 K N 0.715 121.172 120.400 0.095 0.000 2.032 196 K HA -0.205 4.116 4.320 0.002 0.000 0.209 196 K C 2.109 178.793 176.600 0.141 0.000 1.048 196 K CA 1.600 57.951 56.287 0.108 0.000 0.927 196 K CB -0.263 32.307 32.500 0.117 0.000 0.712 196 K HN 0.099 nan 8.250 nan 0.000 0.441 197 F N 1.618 121.623 119.950 0.092 0.000 2.126 197 F HA -0.190 4.338 4.527 0.002 0.000 0.299 197 F C 1.825 177.677 175.800 0.085 0.000 1.096 197 F CA 1.504 59.581 58.000 0.127 0.000 1.255 197 F CB -0.126 39.029 39.000 0.259 0.000 0.997 197 F HN -0.009 nan 8.300 nan 0.000 0.479 198 I N 0.547 121.063 120.570 -0.090 0.000 2.226 198 I HA -0.295 3.876 4.170 0.002 0.000 0.245 198 I C 2.738 178.746 176.117 -0.183 0.000 1.100 198 I CA 1.222 62.400 61.300 -0.203 0.000 1.374 198 I CB -0.933 37.079 38.000 0.020 0.000 1.057 198 I HN 0.288 nan 8.210 nan 0.000 0.413 199 A N 0.391 123.168 122.820 -0.072 0.000 1.969 199 A HA -0.206 4.115 4.320 0.002 0.000 0.218 199 A C 2.151 179.684 177.584 -0.085 0.000 1.169 199 A CA 1.527 53.533 52.037 -0.051 0.000 0.635 199 A CB -0.540 18.463 19.000 0.005 0.000 0.810 199 A HN 0.452 nan 8.150 nan 0.000 0.445 200 E N -0.197 119.937 120.200 -0.110 0.000 2.268 200 E HA -0.093 4.258 4.350 0.002 0.000 0.195 200 E C 0.776 177.279 176.600 -0.162 0.000 0.995 200 E CA 0.901 57.237 56.400 -0.106 0.000 0.836 200 E CB -0.029 29.632 29.700 -0.064 0.000 0.763 200 E HN 0.551 nan 8.360 nan 0.000 0.491 201 N N 0.069 118.604 118.700 -0.276 0.000 2.184 201 N HA 0.139 4.880 4.740 0.002 0.000 0.206 201 N C -0.094 175.301 175.510 -0.192 0.000 1.151 201 N CA -0.012 52.874 53.050 -0.274 0.000 0.878 201 N CB 1.032 39.222 38.487 -0.495 0.000 1.014 201 N HN 0.078 nan 8.380 nan 0.000 0.512 202 I N 1.532 122.009 120.570 -0.156 0.000 2.648 202 I HA -0.073 4.098 4.170 0.002 0.000 0.284 202 I C 0.749 176.817 176.117 -0.083 0.000 1.153 202 I CA -0.100 61.136 61.300 -0.108 0.000 1.426 202 I CB 0.458 38.406 38.000 -0.087 0.000 1.381 202 I HN -0.091 nan 8.210 nan 0.000 0.571 203 D N 6.586 126.941 120.400 -0.076 0.000 2.472 203 D HA 0.126 4.768 4.640 0.002 0.000 0.237 203 D C -0.365 175.908 176.300 -0.044 0.000 1.141 203 D CA 0.761 54.724 54.000 -0.061 0.000 0.875 203 D CB 0.622 41.380 40.800 -0.068 0.000 1.192 203 D HN 0.368 nan 8.370 nan 0.000 0.450 204 K N 0.000 120.379 120.400 -0.036 0.000 2.780 204 K HA 0.000 4.321 4.320 0.002 0.000 0.191 204 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 204 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543