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 2wdm_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.121 176.300 -0.299 0.000 2.045 5 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 5 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 6 F N 0.560 120.508 119.950 -0.004 0.000 2.814 6 F HA 0.410 4.937 4.527 0.000 0.000 0.353 6 F C 1.864 177.665 175.800 0.002 0.000 1.177 6 F CA -0.982 57.017 58.000 -0.002 0.000 1.036 6 F CB 0.594 39.593 39.000 -0.002 0.000 1.455 6 F HN 0.390 nan 8.300 nan 0.000 0.520 7 E N 0.835 121.179 120.200 0.240 0.000 2.017 7 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 7 E C -0.339 176.325 176.600 0.107 0.000 0.997 7 E CA 1.609 58.084 56.400 0.125 0.000 0.804 7 E CB -0.105 29.655 29.700 0.099 0.000 0.757 7 E HN 0.456 nan 8.360 nan 0.000 0.448 8 E N -0.217 120.048 120.200 0.108 0.000 7.415 8 E HA -0.268 4.082 4.350 -0.000 0.000 0.435 8 E C -1.015 175.615 176.600 0.050 0.000 0.434 8 E CA 0.907 57.349 56.400 0.069 0.000 0.755 8 E CB -0.323 29.428 29.700 0.085 0.000 0.947 8 E HN 0.187 nan 8.360 nan 0.000 0.284 9 K N 5.006 125.429 120.400 0.037 0.000 2.542 9 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 9 K C -0.739 175.880 176.600 0.033 0.000 0.932 9 K CA -0.842 55.465 56.287 0.033 0.000 0.820 9 K CB 1.212 33.727 32.500 0.025 0.000 1.345 9 K HN 0.465 nan 8.250 nan 0.000 0.432 10 M N 6.940 126.563 119.600 0.037 0.000 2.238 10 M HA 0.281 4.761 4.480 -0.000 0.000 0.350 10 M C -0.517 175.803 176.300 0.032 0.000 1.138 10 M CA -0.004 55.323 55.300 0.045 0.000 1.040 10 M CB 0.809 33.445 32.600 0.061 0.000 1.639 10 M HN 0.836 nan 8.290 nan 0.000 0.451 11 I N 3.116 123.700 120.570 0.023 0.000 2.494 11 I HA 0.124 4.294 4.170 -0.000 0.000 0.250 11 I C 0.712 176.834 176.117 0.008 0.000 1.112 11 I CA 0.286 61.588 61.300 0.005 0.000 1.438 11 I CB 0.047 38.035 38.000 -0.021 0.000 1.111 11 I HN 0.583 nan 8.210 nan 0.000 0.431 12 L N 1.850 123.086 121.223 0.022 0.000 2.388 12 L HA 0.630 4.970 4.340 -0.000 0.000 0.264 12 L C -1.458 175.470 176.870 0.097 0.000 0.998 12 L CA -0.520 54.340 54.840 0.034 0.000 0.817 12 L CB 2.727 44.774 42.059 -0.020 0.000 1.338 12 L HN -0.004 nan 8.230 nan 0.000 0.414 13 I N 4.235 124.865 120.570 0.101 0.000 2.722 13 I HA 0.556 4.726 4.170 -0.000 0.000 0.295 13 I C -0.776 175.424 176.117 0.139 0.000 1.161 13 I CA -0.621 60.770 61.300 0.151 0.000 1.032 13 I CB 2.474 40.552 38.000 0.130 0.000 1.244 13 I HN 0.641 nan 8.210 nan 0.000 0.421 14 R N 4.035 124.641 120.500 0.177 0.000 2.664 14 R HA 0.579 4.919 4.340 -0.000 0.000 0.266 14 R C -1.741 174.579 176.300 0.034 0.000 1.046 14 R CA -1.051 55.109 56.100 0.100 0.000 0.885 14 R CB 2.012 32.358 30.300 0.076 0.000 1.254 14 R HN 0.623 nan 8.270 nan 0.000 0.465 15 R N 1.913 122.333 120.500 -0.133 0.000 2.338 15 R HA 0.294 4.634 4.340 -0.000 0.000 0.317 15 R C -0.198 175.982 176.300 -0.199 0.000 0.968 15 R CA -0.072 55.742 56.100 -0.476 0.000 0.849 15 R CB 1.650 31.484 30.300 -0.776 0.000 1.128 15 R HN 0.943 nan 8.270 nan 0.000 0.448 16 T N 1.196 115.670 114.554 -0.134 0.000 3.440 16 T HA 0.842 5.192 4.350 -0.000 0.000 0.308 16 T C -0.002 174.746 174.700 0.080 0.000 1.249 16 T CA -0.040 62.057 62.100 -0.004 0.000 0.903 16 T CB 0.889 69.766 68.868 0.016 0.000 2.240 16 T HN 0.749 nan 8.240 nan 0.000 0.546 17 A N 0.362 123.192 122.820 0.017 0.000 2.583 17 A HA 0.578 4.898 4.320 -0.000 0.000 0.300 17 A C -1.301 176.215 177.584 -0.114 0.000 0.966 17 A CA -1.028 50.952 52.037 -0.095 0.000 0.673 17 A CB 0.391 19.325 19.000 -0.110 0.000 1.297 17 A HN 1.225 nan 8.150 nan 0.000 0.418 18 R N 1.494 121.888 120.500 -0.177 0.000 2.574 18 R HA 0.803 5.143 4.340 -0.000 0.000 0.288 18 R C -0.490 175.721 176.300 -0.148 0.000 1.004 18 R CA -0.914 55.114 56.100 -0.120 0.000 0.895 18 R CB 1.185 31.435 30.300 -0.083 0.000 1.191 18 R HN 0.542 nan 8.270 nan 0.000 0.444 19 M N 2.138 121.675 119.600 -0.105 0.000 2.226 19 M HA 0.241 4.721 4.480 -0.000 0.000 0.324 19 M C -0.216 176.035 176.300 -0.082 0.000 1.112 19 M CA 0.676 55.918 55.300 -0.097 0.000 1.176 19 M CB 0.771 33.332 32.600 -0.065 0.000 1.430 19 M HN 0.761 nan 8.290 nan 0.000 0.462 20 Q N 1.077 120.832 119.800 -0.076 0.000 2.795 20 Q HA 0.274 4.614 4.340 -0.000 0.000 0.225 20 Q C -1.550 174.421 176.000 -0.050 0.000 0.967 20 Q CA -0.274 55.494 55.803 -0.057 0.000 1.105 20 Q CB 1.109 29.811 28.738 -0.061 0.000 1.759 20 Q HN 0.928 nan 8.270 nan 0.000 0.514 21 A N 1.562 124.361 122.820 -0.035 0.000 2.573 21 A HA 0.210 4.530 4.320 -0.000 0.000 0.264 21 A C 1.397 178.964 177.584 -0.028 0.000 0.934 21 A CA 2.413 54.434 52.037 -0.027 0.000 0.956 21 A CB -0.867 18.121 19.000 -0.020 0.000 0.798 21 A HN 2.022 nan 8.150 nan 0.000 0.439 22 G N 1.124 109.910 108.800 -0.024 0.000 2.284 22 G HA2 0.257 4.217 3.960 -0.000 0.000 0.247 22 G HA3 0.257 4.217 3.960 -0.000 0.000 0.247 22 G C 1.429 176.313 174.900 -0.026 0.000 1.012 22 G CA 0.972 46.060 45.100 -0.020 0.000 0.618 22 G HN 3.132 nan 8.290 nan 0.000 0.521 23 G N -0.815 107.957 108.800 -0.046 0.000 2.367 23 G HA2 0.607 4.567 3.960 -0.000 0.000 0.272 23 G HA3 0.607 4.567 3.960 -0.000 0.000 0.272 23 G C -1.003 173.821 174.900 -0.126 0.000 1.271 23 G CA 0.230 45.291 45.100 -0.066 0.000 0.893 23 G HN 1.291 nan 8.290 nan 0.000 0.485 24 R N 0.182 120.557 120.500 -0.208 0.000 2.409 24 R HA 0.750 5.090 4.340 -0.000 0.000 0.313 24 R C -0.465 175.417 176.300 -0.696 0.000 0.953 24 R CA -0.879 54.984 56.100 -0.394 0.000 0.849 24 R CB 2.289 32.345 30.300 -0.406 0.000 1.171 24 R HN 0.474 nan 8.270 nan 0.000 0.458 25 R N 3.018 123.209 120.500 -0.515 0.000 2.349 25 R HA 0.364 4.704 4.340 -0.000 0.000 0.299 25 R C -0.880 175.110 176.300 -0.517 0.000 1.027 25 R CA -0.197 55.652 56.100 -0.418 0.000 0.958 25 R CB 0.680 30.886 30.300 -0.157 0.000 1.047 25 R HN 0.496 nan 8.270 nan 0.000 0.468 26 F N 1.508 121.449 119.950 -0.015 0.000 2.461 26 F HA 0.630 5.157 4.527 -0.000 0.000 0.337 26 F C 0.483 176.260 175.800 -0.037 0.000 1.079 26 F CA -0.819 57.135 58.000 -0.077 0.000 1.032 26 F CB 0.913 39.807 39.000 -0.176 0.000 1.327 26 F HN 0.332 nan 8.300 nan 0.000 0.491 27 R N -0.311 120.242 120.500 0.089 0.000 2.716 27 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 27 R C -2.443 173.790 176.300 -0.112 0.000 1.028 27 R CA -0.630 55.537 56.100 0.112 0.000 0.883 27 R CB 1.381 31.726 30.300 0.076 0.000 1.250 27 R HN 0.476 nan 8.270 nan 0.000 0.465 28 F N 0.168 120.153 119.950 0.057 0.000 2.540 28 F HA 0.563 5.090 4.527 -0.000 0.000 0.317 28 F C 0.667 176.482 175.800 0.024 0.000 1.104 28 F CA -0.624 57.406 58.000 0.050 0.000 0.913 28 F CB 2.512 41.531 39.000 0.032 0.000 1.170 28 F HN 0.618 nan 8.300 nan 0.000 0.450 29 G N 1.043 109.988 108.800 0.241 0.000 2.348 29 G HA2 0.615 4.575 3.960 -0.000 0.000 0.312 29 G HA3 0.615 4.575 3.960 -0.000 0.000 0.312 29 G C -1.344 173.768 174.900 0.353 0.000 1.126 29 G CA -0.667 44.601 45.100 0.280 0.000 0.865 29 G HN 0.879 nan 8.290 nan 0.000 0.474 30 A N 3.318 126.304 122.820 0.277 0.000 2.410 30 A HA 0.567 4.887 4.320 -0.000 0.000 0.289 30 A C -0.796 177.061 177.584 0.455 0.000 1.200 30 A CA -0.544 51.661 52.037 0.281 0.000 0.751 30 A CB 1.164 20.244 19.000 0.133 0.000 1.161 30 A HN 0.707 nan 8.150 nan 0.000 0.459 31 L N 4.609 126.049 121.223 0.361 0.000 2.265 31 L HA 0.709 5.049 4.340 -0.000 0.000 0.289 31 L C -1.239 175.713 176.870 0.136 0.000 1.033 31 L CA -0.093 54.892 54.840 0.241 0.000 0.814 31 L CB 1.015 43.079 42.059 0.008 0.000 1.203 31 L HN 0.418 nan 8.230 nan 0.000 0.423 32 V N 5.663 125.659 119.914 0.136 0.000 2.709 32 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 32 V C -0.084 176.045 176.094 0.058 0.000 1.062 32 V CA -0.746 61.608 62.300 0.089 0.000 0.901 32 V CB 2.437 34.319 31.823 0.099 0.000 1.003 32 V HN 0.504 nan 8.190 nan 0.000 0.425 33 V N 4.115 124.045 119.914 0.028 0.000 2.630 33 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 33 V C -0.447 175.638 176.094 -0.014 0.000 1.046 33 V CA -0.578 61.722 62.300 0.001 0.000 0.934 33 V CB 2.077 33.896 31.823 -0.007 0.000 1.003 33 V HN 0.598 nan 8.190 nan 0.000 0.451 34 V N 2.456 122.330 119.914 -0.066 0.000 2.612 34 V HA 0.892 5.012 4.120 -0.000 0.000 0.301 34 V C 0.199 176.171 176.094 -0.204 0.000 1.059 34 V CA 0.095 62.323 62.300 -0.120 0.000 0.886 34 V CB 1.757 33.463 31.823 -0.195 0.000 1.007 34 V HN 1.096 nan 8.190 nan 0.000 0.426 35 G N 2.582 111.337 108.800 -0.076 0.000 2.695 35 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 35 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 35 G C -0.441 174.623 174.900 0.273 0.000 1.410 35 G CA 0.031 45.127 45.100 -0.006 0.000 0.844 35 G HN 0.623 nan 8.290 nan 0.000 0.478 36 D N -1.889 118.714 120.400 0.338 0.000 2.454 36 D HA 0.065 4.705 4.640 -0.000 0.000 0.214 36 D C 0.992 177.374 176.300 0.136 0.000 1.088 36 D CA -0.332 53.854 54.000 0.310 0.000 0.855 36 D CB 0.224 41.220 40.800 0.327 0.000 1.025 36 D HN 0.560 nan 8.370 nan 0.000 0.502 37 R N -0.486 120.077 120.500 0.105 0.000 3.644 37 R HA -0.108 4.232 4.340 -0.000 0.000 0.308 37 R C -0.184 176.147 176.300 0.051 0.000 1.161 37 R CA 0.569 56.705 56.100 0.059 0.000 0.819 37 R CB -2.063 28.265 30.300 0.046 0.000 1.363 37 R HN 0.203 nan 8.270 nan 0.000 0.479 38 Q N -0.736 119.102 119.800 0.064 0.000 2.093 38 Q HA 0.216 4.556 4.340 -0.000 0.000 0.217 38 Q C 0.856 176.884 176.000 0.047 0.000 0.785 38 Q CA 0.796 56.629 55.803 0.050 0.000 1.038 38 Q CB 1.890 30.660 28.738 0.054 0.000 1.190 38 Q HN 0.547 nan 8.270 nan 0.000 0.468 39 G N 1.945 110.771 108.800 0.044 0.000 2.167 39 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.194 39 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.194 39 G C -0.239 174.680 174.900 0.032 0.000 1.027 39 G CA -0.525 44.593 45.100 0.030 0.000 0.717 39 G HN 0.125 nan 8.290 nan 0.000 0.501 40 R N -0.356 120.170 120.500 0.043 0.000 2.575 40 R HA 0.560 4.900 4.340 -0.000 0.000 0.292 40 R C -0.461 175.803 176.300 -0.060 0.000 1.246 40 R CA -0.421 55.692 56.100 0.023 0.000 0.973 40 R CB 2.247 32.624 30.300 0.128 0.000 1.187 40 R HN 0.674 nan 8.270 nan 0.000 0.478 41 V N -1.269 118.587 119.914 -0.096 0.000 2.971 41 V HA 0.975 5.095 4.120 -0.000 0.000 0.309 41 V C -0.127 175.884 176.094 -0.138 0.000 1.130 41 V CA -0.982 61.237 62.300 -0.136 0.000 0.964 41 V CB 2.188 33.967 31.823 -0.073 0.000 1.029 41 V HN 0.714 nan 8.190 nan 0.000 0.427 42 G N 2.031 110.733 108.800 -0.162 0.000 2.620 42 G HA2 0.696 4.656 3.960 -0.000 0.000 0.301 42 G HA3 0.696 4.656 3.960 -0.000 0.000 0.301 42 G C -2.035 172.830 174.900 -0.059 0.000 1.347 42 G CA -0.845 44.187 45.100 -0.113 0.000 0.971 42 G HN 0.975 nan 8.290 nan 0.000 0.488 43 L N 1.047 122.269 121.223 -0.002 0.000 2.334 43 L HA 0.945 5.285 4.340 -0.000 0.000 0.276 43 L C 0.232 177.180 176.870 0.131 0.000 1.014 43 L CA -0.464 54.412 54.840 0.061 0.000 0.815 43 L CB 1.999 44.112 42.059 0.090 0.000 1.268 43 L HN 0.858 nan 8.230 nan 0.000 0.428 44 G N 3.015 111.920 108.800 0.175 0.000 2.753 44 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 44 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 44 G C -2.254 172.836 174.900 0.317 0.000 1.430 44 G CA -0.373 44.876 45.100 0.248 0.000 1.040 44 G HN 0.401 nan 8.290 nan 0.000 0.530 45 F N 2.040 122.056 119.950 0.111 0.000 2.493 45 F HA 0.809 5.336 4.527 -0.000 0.000 0.329 45 F C 0.154 175.988 175.800 0.057 0.000 1.126 45 F CA -1.199 56.847 58.000 0.077 0.000 0.937 45 F CB 2.124 41.166 39.000 0.069 0.000 1.146 45 F HN 0.689 nan 8.300 nan 0.000 0.442 46 G N 4.861 113.462 108.800 -0.332 0.000 2.638 46 G HA2 0.614 4.574 3.960 -0.000 0.000 0.302 46 G HA3 0.614 4.574 3.960 -0.000 0.000 0.302 46 G C -1.802 172.869 174.900 -0.382 0.000 1.365 46 G CA -0.926 44.018 45.100 -0.260 0.000 0.987 46 G HN 0.512 nan 8.290 nan 0.000 0.495 47 K N -0.114 120.115 120.400 -0.285 0.000 2.306 47 K HA 0.967 5.287 4.320 -0.000 0.000 0.236 47 K C -0.218 176.373 176.600 -0.014 0.000 1.013 47 K CA -0.475 55.718 56.287 -0.156 0.000 0.857 47 K CB 2.432 34.831 32.500 -0.170 0.000 1.214 47 K HN 1.292 nan 8.250 nan 0.000 0.449 48 A N 0.073 122.931 122.820 0.062 0.000 2.583 48 A HA 0.336 4.656 4.320 -0.000 0.000 0.300 48 A C -2.541 175.141 177.584 0.163 0.000 0.966 48 A CA -1.029 51.055 52.037 0.077 0.000 0.673 48 A CB -0.109 18.912 19.000 0.036 0.000 1.297 48 A HN 0.439 nan 8.150 nan 0.000 0.418 49 P HA -0.135 nan 4.420 nan 0.000 0.218 49 P C 0.374 177.784 177.300 0.183 0.000 1.147 49 P CA 2.037 65.260 63.100 0.205 0.000 0.827 49 P CB 0.366 32.136 31.700 0.117 0.000 0.778 50 E N -2.189 118.005 120.200 -0.009 0.000 2.256 50 E HA 0.204 4.554 4.350 -0.000 0.000 0.267 50 E C 0.884 177.244 176.600 -0.400 0.000 0.892 50 E CA -0.679 55.559 56.400 -0.270 0.000 0.775 50 E CB 1.126 30.729 29.700 -0.163 0.000 1.207 50 E HN -0.324 nan 8.360 nan 0.000 0.420 51 V N 4.211 123.684 119.914 -0.736 0.000 2.217 51 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 51 V C -1.101 174.879 176.094 -0.189 0.000 1.050 51 V CA 2.110 64.110 62.300 -0.499 0.000 1.007 51 V CB -1.797 29.754 31.823 -0.453 0.000 0.639 51 V HN 0.683 nan 8.190 nan 0.000 0.452 52 P HA -0.196 nan 4.420 nan 0.000 0.216 52 P C 2.090 179.359 177.300 -0.051 0.000 1.157 52 P CA 1.544 64.598 63.100 -0.076 0.000 0.880 52 P CB -0.148 31.509 31.700 -0.072 0.000 0.791 53 L N -1.475 119.709 121.223 -0.065 0.000 2.129 53 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 53 L C 2.101 178.959 176.870 -0.019 0.000 1.087 53 L CA 1.724 56.539 54.840 -0.042 0.000 0.757 53 L CB -0.593 41.439 42.059 -0.045 0.000 0.896 53 L HN -0.032 nan 8.230 nan 0.000 0.434 54 A N -1.496 121.315 122.820 -0.015 0.000 1.943 54 A HA -0.032 4.288 4.320 -0.000 0.000 0.213 54 A C 2.076 179.683 177.584 0.039 0.000 1.181 54 A CA 1.016 53.063 52.037 0.018 0.000 0.653 54 A CB -0.432 18.593 19.000 0.042 0.000 0.833 54 A HN 0.248 nan 8.150 nan 0.000 0.451 55 V N -0.046 119.886 119.914 0.030 0.000 2.307 55 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 55 V C 2.704 178.832 176.094 0.056 0.000 1.045 55 V CA 2.030 64.360 62.300 0.050 0.000 1.024 55 V CB -0.883 30.957 31.823 0.029 0.000 0.651 55 V HN 0.560 nan 8.190 nan 0.000 0.449 56 Q N 0.884 120.703 119.800 0.032 0.000 2.030 56 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 56 Q C 2.372 178.402 176.000 0.051 0.000 0.986 56 Q CA 2.414 58.237 55.803 0.033 0.000 0.843 56 Q CB -0.362 28.379 28.738 0.005 0.000 0.904 56 Q HN 0.686 nan 8.270 nan 0.000 0.420 57 K N -0.423 119.999 120.400 0.037 0.000 2.063 57 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 57 K C 1.946 178.646 176.600 0.168 0.000 1.048 57 K CA 1.399 57.712 56.287 0.043 0.000 0.928 57 K CB -0.210 32.324 32.500 0.057 0.000 0.713 57 K HN 0.198 nan 8.250 nan 0.000 0.442 58 A N 0.639 123.572 122.820 0.188 0.000 1.940 58 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 58 A C 2.344 180.058 177.584 0.217 0.000 1.176 58 A CA 1.910 54.099 52.037 0.253 0.000 0.631 58 A CB -1.191 17.916 19.000 0.179 0.000 0.814 58 A HN 0.573 nan 8.150 nan 0.000 0.446 59 G N -1.736 107.148 108.800 0.141 0.000 2.418 59 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 59 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 59 G C 1.508 176.458 174.900 0.084 0.000 1.158 59 G CA 1.220 46.380 45.100 0.101 0.000 0.771 59 G HN 0.587 nan 8.290 nan 0.000 0.545 60 Y N 0.684 120.946 120.300 -0.064 0.000 2.081 60 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 60 Y C 2.617 178.425 175.900 -0.152 0.000 1.163 60 Y CA 1.905 59.903 58.100 -0.169 0.000 1.135 60 Y CB -0.348 37.899 38.460 -0.355 0.000 0.970 60 Y HN 0.264 nan 8.280 nan 0.000 0.498 61 Y N -0.391 119.981 120.300 0.120 0.000 2.242 61 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 61 Y C 2.668 178.547 175.900 -0.034 0.000 1.137 61 Y CA 0.918 59.039 58.100 0.034 0.000 1.181 61 Y CB -1.278 37.258 38.460 0.126 0.000 0.989 61 Y HN 0.231 nan 8.280 nan 0.000 0.527 62 A N 0.684 123.595 122.820 0.152 0.000 1.997 62 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 62 A C 2.205 179.748 177.584 -0.069 0.000 1.172 62 A CA 2.257 54.324 52.037 0.049 0.000 0.645 62 A CB -0.560 18.463 19.000 0.040 0.000 0.813 62 A HN 0.510 nan 8.150 nan 0.000 0.454 63 R N -1.929 118.502 120.500 -0.114 0.000 2.140 63 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 63 R C 2.203 178.405 176.300 -0.162 0.000 1.059 63 R CA 0.808 56.801 56.100 -0.179 0.000 1.000 63 R CB -0.199 30.013 30.300 -0.146 0.000 0.910 63 R HN 0.371 nan 8.270 nan 0.000 0.455 64 R N 1.660 122.060 120.500 -0.166 0.000 2.200 64 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 64 R C -0.261 176.013 176.300 -0.044 0.000 1.127 64 R CA 1.110 57.140 56.100 -0.117 0.000 0.989 64 R CB -0.341 29.942 30.300 -0.029 0.000 0.869 64 R HN 0.101 nan 8.270 nan 0.000 0.459 65 N N -0.934 117.740 118.700 -0.042 0.000 2.225 65 N HA 0.507 5.247 4.740 -0.000 0.000 0.298 65 N C -1.160 174.302 175.510 -0.081 0.000 1.076 65 N CA -0.561 52.463 53.050 -0.043 0.000 0.792 65 N CB 1.117 39.594 38.487 -0.018 0.000 1.498 65 N HN 0.026 nan 8.380 nan 0.000 0.474 66 M N 1.049 120.603 119.600 -0.077 0.000 3.604 66 M HA 0.488 4.968 4.480 -0.000 0.000 0.301 66 M C -1.774 174.489 176.300 -0.062 0.000 1.414 66 M CA -0.888 54.355 55.300 -0.094 0.000 0.860 66 M CB 1.655 34.176 32.600 -0.132 0.000 1.797 66 M HN 0.281 nan 8.290 nan 0.000 0.489 67 V N 0.298 120.180 119.914 -0.054 0.000 3.264 67 V HA 0.273 4.393 4.120 -0.000 0.000 0.294 67 V C -0.508 175.576 176.094 -0.017 0.000 1.429 67 V CA -0.244 62.037 62.300 -0.032 0.000 1.053 67 V CB 2.315 34.118 31.823 -0.033 0.000 1.128 67 V HN 0.970 nan 8.190 nan 0.000 0.452 68 E N 1.970 122.166 120.200 -0.006 0.000 2.418 68 E HA 0.020 4.370 4.350 -0.000 0.000 0.197 68 E C 0.390 176.994 176.600 0.006 0.000 1.026 68 E CA 0.936 57.339 56.400 0.005 0.000 0.862 68 E CB -0.124 29.581 29.700 0.009 0.000 0.799 68 E HN 0.830 nan 8.360 nan 0.000 0.518 69 V N 1.922 121.835 119.914 -0.002 0.000 5.804 69 V HA -0.187 3.933 4.120 -0.000 0.000 0.152 69 V C -2.194 173.904 176.094 0.006 0.000 0.723 69 V CA 0.678 62.976 62.300 -0.003 0.000 0.503 69 V CB -1.611 30.209 31.823 -0.005 0.000 0.269 69 V HN 0.314 nan 8.190 nan 0.000 0.381 70 P HA 0.199 nan 4.420 nan 0.000 0.257 70 P C 0.340 177.650 177.300 0.016 0.000 1.359 70 P CA 0.290 63.401 63.100 0.019 0.000 1.239 70 P CB 0.261 31.980 31.700 0.032 0.000 1.549 71 L N 2.717 123.948 121.223 0.013 0.000 2.456 71 L HA 0.377 4.717 4.340 -0.000 0.000 0.257 71 L C 0.783 177.662 176.870 0.014 0.000 1.162 71 L CA -0.183 54.664 54.840 0.011 0.000 0.808 71 L CB 0.472 42.537 42.059 0.011 0.000 1.136 71 L HN 0.240 nan 8.230 nan 0.000 0.466 72 Q N 1.276 121.084 119.800 0.013 0.000 2.418 72 Q HA 0.134 4.474 4.340 -0.000 0.000 0.240 72 Q C -0.533 175.474 176.000 0.011 0.000 0.859 72 Q CA -0.373 55.438 55.803 0.014 0.000 0.916 72 Q CB 1.254 30.004 28.738 0.019 0.000 1.448 72 Q HN 0.719 nan 8.270 nan 0.000 0.439 73 N N 1.596 120.302 118.700 0.010 0.000 2.741 73 N HA -0.284 4.456 4.740 -0.000 0.000 0.251 73 N C 0.523 176.037 175.510 0.007 0.000 1.112 73 N CA 0.683 53.738 53.050 0.008 0.000 0.750 73 N CB -0.469 38.023 38.487 0.009 0.000 1.119 73 N HN 1.092 nan 8.380 nan 0.000 0.561 74 G N -1.790 107.014 108.800 0.007 0.000 2.157 74 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 74 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 74 G C 0.031 174.932 174.900 0.003 0.000 0.979 74 G CA 0.989 46.092 45.100 0.006 0.000 0.650 74 G HN 0.718 nan 8.290 nan 0.000 0.529 75 T N -0.800 113.756 114.554 0.003 0.000 2.804 75 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 75 T C 0.150 174.847 174.700 -0.004 0.000 1.099 75 T CA -0.521 61.578 62.100 -0.002 0.000 1.011 75 T CB 1.247 70.115 68.868 -0.001 0.000 1.291 75 T HN 0.459 nan 8.240 nan 0.000 0.523 76 I N 3.406 123.967 120.570 -0.016 0.000 2.581 76 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 76 I C -0.948 175.166 176.117 -0.006 0.000 1.047 76 I CA -2.154 59.128 61.300 -0.030 0.000 1.374 76 I CB 1.603 39.558 38.000 -0.075 0.000 1.423 76 I HN 0.604 nan 8.210 nan 0.000 0.549 77 P HA -0.146 nan 4.420 nan 0.000 0.214 77 P C -0.007 177.388 177.300 0.158 0.000 1.162 77 P CA 1.822 64.987 63.100 0.109 0.000 0.879 77 P CB 0.062 31.878 31.700 0.193 0.000 0.786 78 H N -1.733 117.339 119.070 0.003 0.000 3.048 78 H HA 0.572 5.128 4.556 -0.000 0.000 0.296 78 H C -0.809 174.521 175.328 0.003 0.000 1.508 78 H CA -0.908 55.142 56.048 0.003 0.000 1.250 78 H CB 0.333 30.097 29.762 0.003 0.000 1.896 78 H HN -0.157 nan 8.280 nan 0.000 0.604 79 E N 1.089 121.312 120.200 0.038 0.000 2.204 79 E HA 0.586 4.936 4.350 -0.000 0.000 0.276 79 E C 0.059 176.655 176.600 -0.008 0.000 0.974 79 E CA -0.810 55.575 56.400 -0.026 0.000 0.815 79 E CB 1.961 31.677 29.700 0.027 0.000 1.119 79 E HN 0.675 nan 8.360 nan 0.000 0.393 80 I N -2.888 117.652 120.570 -0.050 0.000 2.918 80 I HA 0.574 4.744 4.170 -0.000 0.000 0.301 80 I C -1.319 174.796 176.117 -0.003 0.000 1.312 80 I CA -1.034 60.261 61.300 -0.009 0.000 1.007 80 I CB 2.537 40.513 38.000 -0.041 0.000 1.281 80 I HN 0.349 nan 8.210 nan 0.000 0.440 81 E N 3.323 123.534 120.200 0.018 0.000 2.210 81 E HA 0.719 5.069 4.350 -0.000 0.000 0.266 81 E C -1.506 175.111 176.600 0.028 0.000 0.883 81 E CA -0.986 55.426 56.400 0.019 0.000 0.761 81 E CB 3.204 32.918 29.700 0.022 0.000 1.156 81 E HN 0.454 nan 8.360 nan 0.000 0.412 82 V N 2.623 122.557 119.914 0.033 0.000 2.686 82 V HA 0.229 4.349 4.120 -0.000 0.000 0.306 82 V C -0.818 175.320 176.094 0.073 0.000 1.065 82 V CA -0.775 61.556 62.300 0.053 0.000 0.894 82 V CB 2.069 33.922 31.823 0.051 0.000 1.004 82 V HN 0.668 nan 8.190 nan 0.000 0.424 83 E N 4.033 124.284 120.200 0.085 0.000 2.183 83 E HA 0.303 4.653 4.350 -0.000 0.000 0.250 83 E C -1.378 175.303 176.600 0.135 0.000 0.901 83 E CA -0.443 56.010 56.400 0.088 0.000 0.741 83 E CB 1.608 31.334 29.700 0.043 0.000 1.182 83 E HN 0.529 nan 8.360 nan 0.000 0.425 84 F N 3.400 123.361 119.950 0.018 0.000 2.377 84 F HA 0.423 4.950 4.527 0.000 0.000 0.360 84 F C 0.862 176.677 175.800 0.025 0.000 1.147 84 F CA 0.414 58.431 58.000 0.028 0.000 1.170 84 F CB -0.008 39.025 39.000 0.055 0.000 1.339 84 F HN 0.657 nan 8.300 nan 0.000 0.552 85 G N 4.046 112.633 108.800 -0.355 0.000 2.525 85 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.248 85 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.248 85 G C 0.554 175.381 174.900 -0.121 0.000 1.238 85 G CA -0.069 44.846 45.100 -0.308 0.000 0.926 85 G HN 1.417 nan 8.290 nan 0.000 0.574 86 A N -0.375 122.392 122.820 -0.089 0.000 2.259 86 A HA 0.595 4.915 4.320 -0.000 0.000 0.208 86 A C 1.168 178.745 177.584 -0.013 0.000 1.201 86 A CA 1.639 53.651 52.037 -0.042 0.000 0.824 86 A CB -0.255 18.721 19.000 -0.039 0.000 0.838 86 A HN 1.505 nan 8.150 nan 0.000 0.485 87 S N 0.379 116.084 115.700 0.007 0.000 2.442 87 S HA 0.462 4.932 4.470 -0.000 0.000 0.297 87 S C -0.201 174.440 174.600 0.068 0.000 1.131 87 S CA -0.556 57.670 58.200 0.045 0.000 1.092 87 S CB 1.448 64.697 63.200 0.081 0.000 0.998 87 S HN 0.507 nan 8.310 nan 0.000 0.478 88 K N 2.594 123.021 120.400 0.045 0.000 2.281 88 K HA 0.767 5.087 4.320 -0.000 0.000 0.242 88 K C -1.266 175.355 176.600 0.035 0.000 0.971 88 K CA -0.802 55.511 56.287 0.044 0.000 0.834 88 K CB 1.368 33.884 32.500 0.027 0.000 1.181 88 K HN 0.668 nan 8.250 nan 0.000 0.435 89 I N 1.980 122.569 120.570 0.031 0.000 2.908 89 I HA 0.366 4.536 4.170 -0.000 0.000 0.300 89 I C -1.673 174.450 176.117 0.010 0.000 1.385 89 I CA -0.923 60.386 61.300 0.016 0.000 1.004 89 I CB 2.130 40.139 38.000 0.014 0.000 1.309 89 I HN 0.470 nan 8.210 nan 0.000 0.449 90 V N 4.477 124.391 119.914 0.000 0.000 2.914 90 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 90 V C -1.567 174.517 176.094 -0.017 0.000 1.084 90 V CA -0.707 61.590 62.300 -0.005 0.000 0.963 90 V CB 2.036 33.858 31.823 -0.001 0.000 1.025 90 V HN 0.501 nan 8.190 nan 0.000 0.432 91 L N 2.851 124.056 121.223 -0.029 0.000 2.406 91 L HA 0.624 4.964 4.340 -0.000 0.000 0.270 91 L C -0.376 176.465 176.870 -0.049 0.000 0.982 91 L CA -0.254 54.558 54.840 -0.047 0.000 0.843 91 L CB 1.390 43.404 42.059 -0.075 0.000 1.225 91 L HN 0.870 nan 8.230 nan 0.000 0.412 92 K N 5.306 125.686 120.400 -0.032 0.000 2.535 92 K HA 0.426 4.746 4.320 -0.000 0.000 0.253 92 K C -2.462 174.127 176.600 -0.019 0.000 0.953 92 K CA -1.616 54.658 56.287 -0.021 0.000 0.863 92 K CB 2.540 35.036 32.500 -0.007 0.000 1.111 92 K HN 0.243 nan 8.250 nan 0.000 0.431 93 P HA 0.002 nan 4.420 nan 0.000 0.267 93 P C -1.020 176.280 177.300 -0.001 0.000 1.209 93 P CA -0.023 63.071 63.100 -0.011 0.000 0.763 93 P CB 1.178 32.875 31.700 -0.005 0.000 0.816 94 A N 3.834 126.653 122.820 -0.002 0.000 2.299 94 A HA 0.704 5.024 4.320 -0.000 0.000 0.332 94 A C 0.364 177.950 177.584 0.003 0.000 1.131 94 A CA -0.597 51.441 52.037 0.001 0.000 0.844 94 A CB 0.828 19.828 19.000 -0.001 0.000 1.251 94 A HN 0.612 nan 8.150 nan 0.000 0.486 95 A N 1.136 123.959 122.820 0.004 0.000 2.552 95 A HA 0.456 4.776 4.320 -0.000 0.000 0.241 95 A C -2.261 175.325 177.584 0.004 0.000 1.103 95 A CA -0.331 51.709 52.037 0.005 0.000 0.789 95 A CB -1.033 17.969 19.000 0.004 0.000 1.050 95 A HN 0.588 nan 8.150 nan 0.000 0.515 96 P HA 0.259 nan 4.420 nan 0.000 0.270 96 P C 0.871 178.173 177.300 0.003 0.000 1.223 96 P CA 1.441 64.543 63.100 0.004 0.000 0.785 96 P CB 0.305 32.007 31.700 0.004 0.000 0.923 97 G N 1.024 109.825 108.800 0.003 0.000 2.361 97 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.294 97 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.294 97 G C 0.906 175.807 174.900 0.002 0.000 1.004 97 G CA 0.978 46.079 45.100 0.002 0.000 0.870 97 G HN 0.508 nan 8.290 nan 0.000 0.510 98 T N -0.498 114.057 114.554 0.001 0.000 2.939 98 T HA 0.448 4.798 4.350 -0.000 0.000 0.254 98 T C 1.581 176.282 174.700 0.000 0.000 1.041 98 T CA 1.747 63.848 62.100 0.001 0.000 1.142 98 T CB -0.070 68.798 68.868 0.000 0.000 0.874 98 T HN 2.124 nan 8.240 nan 0.000 0.452 99 G N 0.314 109.114 108.800 -0.000 0.000 2.619 99 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 99 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 99 G C -0.940 173.959 174.900 -0.002 0.000 1.256 99 G CA -0.857 44.243 45.100 -0.001 0.000 0.826 99 G HN 0.287 nan 8.290 nan 0.000 0.619 100 V N 2.074 121.986 119.914 -0.003 0.000 2.406 100 V HA 0.507 4.627 4.120 -0.000 0.000 0.272 100 V C 0.850 176.941 176.094 -0.005 0.000 1.043 100 V CA -0.593 61.705 62.300 -0.005 0.000 0.915 100 V CB 1.197 33.017 31.823 -0.005 0.000 0.988 100 V HN 0.852 nan 8.190 nan 0.000 0.466 101 I N 3.518 124.084 120.570 -0.006 0.000 2.371 101 I HA 0.916 5.086 4.170 -0.000 0.000 0.282 101 I C -0.050 176.062 176.117 -0.007 0.000 1.031 101 I CA -0.249 61.048 61.300 -0.006 0.000 1.180 101 I CB 0.430 38.428 38.000 -0.005 0.000 1.336 101 I HN 0.604 nan 8.210 nan 0.000 0.467 102 A N 4.036 126.851 122.820 -0.008 0.000 2.506 102 A HA 0.911 5.231 4.320 -0.000 0.000 0.305 102 A C -0.495 177.083 177.584 -0.010 0.000 1.166 102 A CA -0.263 51.768 52.037 -0.010 0.000 0.638 102 A CB 0.959 19.952 19.000 -0.012 0.000 1.336 102 A HN 0.823 nan 8.150 nan 0.000 0.493 103 G N -1.728 107.065 108.800 -0.012 0.000 2.441 103 G HA2 0.636 4.596 3.960 -0.000 0.000 0.334 103 G HA3 0.636 4.596 3.960 -0.000 0.000 0.334 103 G C 1.059 175.950 174.900 -0.015 0.000 1.161 103 G CA 0.395 45.487 45.100 -0.012 0.000 0.935 103 G HN 2.035 nan 8.290 nan 0.000 0.488 104 A N 0.488 123.300 122.820 -0.013 0.000 2.004 104 A HA -0.220 4.100 4.320 -0.000 0.000 0.229 104 A C 2.385 179.958 177.584 -0.019 0.000 1.455 104 A CA 2.873 54.902 52.037 -0.013 0.000 0.709 104 A CB -0.885 18.107 19.000 -0.013 0.000 0.835 104 A HN 0.755 nan 8.150 nan 0.000 0.514 105 V N 0.603 120.501 119.914 -0.026 0.000 2.278 105 V HA -0.084 4.036 4.120 -0.000 0.000 0.238 105 V C -0.070 176.004 176.094 -0.032 0.000 1.039 105 V CA 1.723 64.001 62.300 -0.036 0.000 1.017 105 V CB -1.551 30.241 31.823 -0.052 0.000 0.657 105 V HN 0.477 nan 8.190 nan 0.000 0.462 106 P HA -0.224 nan 4.420 nan 0.000 0.222 106 P C 1.480 178.767 177.300 -0.021 0.000 1.142 106 P CA 1.611 64.695 63.100 -0.027 0.000 0.788 106 P CB -0.038 31.648 31.700 -0.023 0.000 0.767 107 R N 0.705 121.195 120.500 -0.018 0.000 2.055 107 R HA 0.000 4.340 4.340 -0.000 0.000 0.228 107 R C 2.408 178.701 176.300 -0.011 0.000 1.143 107 R CA 1.551 57.644 56.100 -0.013 0.000 0.945 107 R CB -1.168 29.127 30.300 -0.010 0.000 0.841 107 R HN -0.003 nan 8.270 nan 0.000 0.429 108 A N 1.226 124.039 122.820 -0.011 0.000 1.986 108 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 108 A C 2.217 179.795 177.584 -0.010 0.000 1.171 108 A CA 1.639 53.672 52.037 -0.007 0.000 0.640 108 A CB -0.615 18.381 19.000 -0.007 0.000 0.811 108 A HN 0.461 nan 8.150 nan 0.000 0.451 109 I N -0.560 120.000 120.570 -0.017 0.000 2.193 109 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 109 I C 2.223 178.330 176.117 -0.017 0.000 1.084 109 I CA 1.123 62.411 61.300 -0.021 0.000 1.365 109 I CB -0.256 37.727 38.000 -0.028 0.000 1.064 109 I HN 0.290 nan 8.210 nan 0.000 0.410 110 L N 0.087 121.301 121.223 -0.016 0.000 2.291 110 L HA -0.117 4.223 4.340 -0.000 0.000 0.214 110 L C 2.318 179.184 176.870 -0.005 0.000 1.120 110 L CA 1.007 55.839 54.840 -0.013 0.000 0.799 110 L CB -0.591 41.459 42.059 -0.016 0.000 0.925 110 L HN 0.308 nan 8.230 nan 0.000 0.446 111 E N 0.823 121.021 120.200 -0.002 0.000 2.006 111 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 111 E C 2.089 178.695 176.600 0.011 0.000 0.993 111 E CA 0.973 57.376 56.400 0.004 0.000 0.808 111 E CB -0.136 29.567 29.700 0.005 0.000 0.764 111 E HN 0.417 nan 8.360 nan 0.000 0.449 112 L N 0.676 121.906 121.223 0.012 0.000 2.633 112 L HA -0.022 4.318 4.340 -0.000 0.000 0.235 112 L C 2.199 179.082 176.870 0.020 0.000 1.163 112 L CA 0.162 55.016 54.840 0.023 0.000 0.859 112 L CB -0.544 41.528 42.059 0.022 0.000 0.973 112 L HN 0.128 nan 8.230 nan 0.000 0.451 113 A N 0.395 123.220 122.820 0.008 0.000 1.878 113 A HA 0.322 4.642 4.320 -0.000 0.000 0.213 113 A C 1.685 179.278 177.584 0.015 0.000 1.192 113 A CA 1.181 53.219 52.037 0.002 0.000 0.619 113 A CB -0.166 18.829 19.000 -0.009 0.000 0.837 113 A HN 0.462 nan 8.150 nan 0.000 0.446 114 G N -1.710 107.099 108.800 0.014 0.000 2.244 114 G HA2 0.162 4.122 3.960 -0.000 0.000 0.163 114 G HA3 0.162 4.122 3.960 -0.000 0.000 0.163 114 G C -0.332 174.573 174.900 0.009 0.000 1.064 114 G CA -0.159 44.951 45.100 0.017 0.000 0.757 114 G HN 0.843 nan 8.290 nan 0.000 0.484 115 V N -0.290 119.627 119.914 0.004 0.000 3.046 115 V HA 0.924 5.044 4.120 -0.000 0.000 0.316 115 V C 0.979 177.073 176.094 0.001 0.000 1.104 115 V CA 0.268 62.568 62.300 -0.000 0.000 1.006 115 V CB 1.904 33.722 31.823 -0.007 0.000 1.058 115 V HN 0.766 nan 8.190 nan 0.000 0.440 116 T N -3.289 111.264 114.554 -0.000 0.000 3.231 116 T HA 0.173 4.523 4.350 -0.000 0.000 0.269 116 T C -0.317 174.383 174.700 -0.001 0.000 0.849 116 T CA -0.109 61.991 62.100 0.001 0.000 0.837 116 T CB 0.299 69.169 68.868 0.003 0.000 1.254 116 T HN 0.561 nan 8.240 nan 0.000 0.640 117 D N 1.311 121.709 120.400 -0.002 0.000 2.404 117 D HA 0.657 5.297 4.640 -0.000 0.000 0.267 117 D C -1.337 174.960 176.300 -0.006 0.000 1.194 117 D CA -0.201 53.798 54.000 -0.002 0.000 0.910 117 D CB 1.977 42.777 40.800 0.000 0.000 1.090 117 D HN 0.286 nan 8.370 nan 0.000 0.511 118 I N 0.861 121.426 120.570 -0.008 0.000 2.841 118 I HA 0.354 4.524 4.170 -0.000 0.000 0.298 118 I C -2.020 174.090 176.117 -0.011 0.000 1.304 118 I CA -0.583 60.709 61.300 -0.013 0.000 1.019 118 I CB 2.373 40.361 38.000 -0.019 0.000 1.282 118 I HN 0.130 nan 8.210 nan 0.000 0.432 119 L N 5.806 127.021 121.223 -0.012 0.000 2.322 119 L HA 0.816 5.156 4.340 -0.000 0.000 0.281 119 L C -0.640 176.222 176.870 -0.013 0.000 1.014 119 L CA -0.308 54.526 54.840 -0.010 0.000 0.815 119 L CB 1.978 44.033 42.059 -0.006 0.000 1.247 119 L HN 0.780 nan 8.230 nan 0.000 0.421 120 T N -0.411 114.136 114.554 -0.011 0.000 2.923 120 T HA 0.682 5.032 4.350 -0.000 0.000 0.311 120 T C -0.949 173.747 174.700 -0.008 0.000 1.183 120 T CA -0.964 61.129 62.100 -0.011 0.000 1.020 120 T CB 2.514 71.374 68.868 -0.015 0.000 1.165 120 T HN 0.316 nan 8.240 nan 0.000 0.482 121 K N 0.645 121.041 120.400 -0.006 0.000 2.464 121 K HA 0.487 4.807 4.320 -0.000 0.000 0.253 121 K C -1.249 175.350 176.600 -0.002 0.000 0.933 121 K CA -0.480 55.805 56.287 -0.004 0.000 0.801 121 K CB 2.107 34.606 32.500 -0.002 0.000 1.271 121 K HN 0.739 nan 8.250 nan 0.000 0.430 122 E N 4.137 124.335 120.200 -0.002 0.000 2.035 122 E HA 0.272 4.622 4.350 -0.000 0.000 0.271 122 E C -0.491 176.110 176.600 0.002 0.000 0.953 122 E CA -0.376 56.024 56.400 0.000 0.000 0.777 122 E CB 0.719 30.417 29.700 -0.004 0.000 1.104 122 E HN 0.396 nan 8.360 nan 0.000 0.408 123 L N 1.407 122.633 121.223 0.006 0.000 2.365 123 L HA 0.582 4.922 4.340 -0.000 0.000 0.267 123 L C 1.231 178.105 176.870 0.007 0.000 1.033 123 L CA -0.395 54.448 54.840 0.005 0.000 0.802 123 L CB 1.009 43.072 42.059 0.007 0.000 1.267 123 L HN 0.789 nan 8.230 nan 0.000 0.457 124 G N 0.654 109.456 108.800 0.004 0.000 2.556 124 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.283 124 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.283 124 G C -0.002 174.898 174.900 -0.001 0.000 1.177 124 G CA 0.126 45.227 45.100 0.002 0.000 0.978 124 G HN 0.712 nan 8.290 nan 0.000 0.554 125 S N 0.230 115.930 115.700 -0.001 0.000 2.489 125 S HA 0.511 4.981 4.470 -0.000 0.000 0.277 125 S C 1.357 175.956 174.600 -0.002 0.000 1.230 125 S CA 0.151 58.348 58.200 -0.004 0.000 1.053 125 S CB 0.780 63.975 63.200 -0.009 0.000 0.955 125 S HN 0.564 nan 8.310 nan 0.000 0.488 126 R N 3.109 123.604 120.500 -0.008 0.000 2.319 126 R HA 0.096 4.436 4.340 -0.000 0.000 0.204 126 R C 0.665 176.952 176.300 -0.021 0.000 0.954 126 R CA -0.165 55.928 56.100 -0.012 0.000 1.066 126 R CB -0.177 30.115 30.300 -0.013 0.000 0.991 126 R HN 0.623 nan 8.270 nan 0.000 0.486 127 N N 2.104 120.791 118.700 -0.023 0.000 2.301 127 N HA -0.078 4.662 4.740 -0.000 0.000 0.267 127 N C -1.874 173.599 175.510 -0.062 0.000 1.304 127 N CA -0.720 52.306 53.050 -0.040 0.000 0.851 127 N CB 1.051 39.516 38.487 -0.036 0.000 1.070 127 N HN -0.107 nan 8.380 nan 0.000 0.483 128 P HA -0.209 nan 4.420 nan 0.000 0.209 128 P C 1.627 178.808 177.300 -0.197 0.000 1.167 128 P CA 1.569 64.594 63.100 -0.124 0.000 0.941 128 P CB 0.100 31.723 31.700 -0.128 0.000 0.787 129 I N -1.019 119.379 120.570 -0.287 0.000 2.121 129 I HA -0.378 3.791 4.170 -0.000 0.000 0.243 129 I C 2.018 177.878 176.117 -0.428 0.000 1.047 129 I CA 1.967 62.980 61.300 -0.478 0.000 1.308 129 I CB -0.877 36.833 38.000 -0.483 0.000 1.015 129 I HN 0.072 nan 8.210 nan 0.000 0.410 130 N N 0.459 119.103 118.700 -0.093 0.000 2.173 130 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 130 N C 1.994 177.609 175.510 0.176 0.000 1.025 130 N CA 0.869 54.068 53.050 0.249 0.000 0.852 130 N CB -0.266 38.406 38.487 0.308 0.000 0.998 130 N HN 0.247 nan 8.380 nan 0.000 0.427 131 I N 2.088 122.688 120.570 0.051 0.000 2.399 131 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 131 I C 1.986 178.089 176.117 -0.023 0.000 1.146 131 I CA 0.789 62.106 61.300 0.028 0.000 1.412 131 I CB -0.835 37.160 38.000 -0.008 0.000 1.076 131 I HN -0.014 nan 8.210 nan 0.000 0.432 132 A N -0.070 122.689 122.820 -0.101 0.000 1.832 132 A HA -0.227 4.093 4.320 -0.000 0.000 0.214 132 A C 2.273 179.791 177.584 -0.109 0.000 1.204 132 A CA 1.280 53.234 52.037 -0.138 0.000 0.606 132 A CB -1.379 17.472 19.000 -0.249 0.000 0.849 132 A HN 0.476 nan 8.150 nan 0.000 0.445 133 Y N -0.064 120.069 120.300 -0.278 0.000 2.283 133 Y HA -0.291 4.259 4.550 -0.000 0.000 0.285 133 Y C 2.819 178.372 175.900 -0.577 0.000 1.176 133 Y CA 0.364 58.129 58.100 -0.558 0.000 1.229 133 Y CB -0.154 37.644 38.460 -1.102 0.000 0.975 133 Y HN 0.431 nan 8.280 nan 0.000 0.537 134 A N -0.330 122.381 122.820 -0.181 0.000 1.898 134 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 134 A C 2.177 179.737 177.584 -0.040 0.000 1.183 134 A CA 1.733 53.742 52.037 -0.046 0.000 0.622 134 A CB -0.980 18.087 19.000 0.112 0.000 0.824 134 A HN 0.343 nan 8.150 nan 0.000 0.444 135 T N 0.425 114.955 114.554 -0.040 0.000 2.803 135 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 135 T C 1.937 176.610 174.700 -0.045 0.000 1.052 135 T CA 1.629 63.707 62.100 -0.036 0.000 1.136 135 T CB -0.279 68.567 68.868 -0.037 0.000 0.864 135 T HN 0.270 nan 8.240 nan 0.000 0.467 136 M N 1.186 120.750 119.600 -0.059 0.000 2.074 136 M HA 0.028 4.508 4.480 -0.000 0.000 0.259 136 M C 2.244 178.505 176.300 -0.065 0.000 1.079 136 M CA 1.287 56.550 55.300 -0.062 0.000 1.119 136 M CB -1.319 31.238 32.600 -0.073 0.000 1.297 136 M HN 0.044 nan 8.290 nan 0.000 0.416 137 E N 0.402 120.550 120.200 -0.087 0.000 2.448 137 E HA -0.095 4.255 4.350 -0.000 0.000 0.203 137 E C 1.730 178.317 176.600 -0.023 0.000 1.046 137 E CA 0.884 57.251 56.400 -0.054 0.000 0.871 137 E CB -0.222 29.451 29.700 -0.045 0.000 0.790 137 E HN 0.465 nan 8.360 nan 0.000 0.545 138 A N 0.328 123.130 122.820 -0.030 0.000 1.843 138 A HA -0.046 4.274 4.320 -0.000 0.000 0.213 138 A C 2.280 179.841 177.584 -0.038 0.000 1.239 138 A CA 0.646 52.666 52.037 -0.028 0.000 0.606 138 A CB -0.699 18.281 19.000 -0.035 0.000 0.903 138 A HN 0.219 nan 8.150 nan 0.000 0.455 139 L N -0.641 120.556 121.223 -0.043 0.000 2.012 139 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 139 L C 2.644 179.500 176.870 -0.023 0.000 1.073 139 L CA 1.929 56.745 54.840 -0.041 0.000 0.748 139 L CB -0.668 41.369 42.059 -0.038 0.000 0.891 139 L HN 0.435 nan 8.230 nan 0.000 0.431 140 R N 0.289 120.775 120.500 -0.024 0.000 2.371 140 R HA -0.182 4.158 4.340 -0.000 0.000 0.226 140 R C 1.760 178.062 176.300 0.002 0.000 1.132 140 R CA 1.134 57.224 56.100 -0.016 0.000 1.027 140 R CB 0.008 30.291 30.300 -0.029 0.000 0.848 140 R HN 0.498 nan 8.270 nan 0.000 0.479 141 Q N -0.483 119.323 119.800 0.010 0.000 2.171 141 Q HA 0.232 4.572 4.340 -0.000 0.000 0.218 141 Q C -0.437 175.612 176.000 0.082 0.000 0.822 141 Q CA -0.361 55.465 55.803 0.039 0.000 0.987 141 Q CB 0.707 29.468 28.738 0.039 0.000 1.144 141 Q HN 0.262 nan 8.270 nan 0.000 0.494 142 L N 1.397 122.656 121.223 0.059 0.000 2.472 142 L HA 0.277 4.617 4.340 -0.000 0.000 0.260 142 L C 0.234 177.222 176.870 0.196 0.000 1.209 142 L CA 0.093 55.010 54.840 0.128 0.000 0.817 142 L CB 0.365 42.427 42.059 0.005 0.000 1.106 142 L HN 0.035 nan 8.230 nan 0.000 0.479 143 R N -0.092 120.604 120.500 0.327 0.000 2.739 143 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 143 R C -0.966 175.395 176.300 0.102 0.000 1.010 143 R CA -0.763 55.416 56.100 0.132 0.000 0.897 143 R CB 1.888 32.205 30.300 0.029 0.000 1.236 143 R HN 0.710 nan 8.270 nan 0.000 0.466 144 T N -2.939 111.641 114.554 0.044 0.000 2.887 144 T HA 0.304 4.654 4.350 -0.000 0.000 0.288 144 T C 0.928 175.629 174.700 0.002 0.000 1.021 144 T CA -0.963 61.156 62.100 0.032 0.000 1.000 144 T CB 2.501 71.386 68.868 0.030 0.000 1.034 144 T HN 0.595 nan 8.240 nan 0.000 0.467 145 K N 0.798 121.197 120.400 -0.002 0.000 2.228 145 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 145 K C 1.985 178.580 176.600 -0.009 0.000 1.045 145 K CA 1.493 57.772 56.287 -0.013 0.000 0.931 145 K CB -0.658 31.837 32.500 -0.007 0.000 0.727 145 K HN 0.737 nan 8.250 nan 0.000 0.458 146 A N 2.438 125.258 122.820 -0.001 0.000 1.836 146 A HA -0.207 4.113 4.320 -0.000 0.000 0.212 146 A C 1.594 179.177 177.584 -0.002 0.000 1.243 146 A CA 1.949 53.987 52.037 0.001 0.000 0.620 146 A CB -1.087 17.917 19.000 0.005 0.000 0.889 146 A HN 0.618 nan 8.150 nan 0.000 0.463 147 D N -0.120 120.281 120.400 0.002 0.000 2.315 147 D HA -0.112 4.528 4.640 -0.000 0.000 0.211 147 D C 1.516 177.812 176.300 -0.005 0.000 0.977 147 D CA 1.323 55.323 54.000 0.001 0.000 0.894 147 D CB -0.858 39.946 40.800 0.007 0.000 0.910 147 D HN 0.168 nan 8.370 nan 0.000 0.490 148 V N 0.721 120.627 119.914 -0.013 0.000 2.283 148 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 148 V C 2.241 178.324 176.094 -0.020 0.000 1.039 148 V CA 1.893 64.178 62.300 -0.025 0.000 1.016 148 V CB -0.510 31.287 31.823 -0.043 0.000 0.650 148 V HN 0.189 nan 8.190 nan 0.000 0.449 149 E N -0.460 119.730 120.200 -0.016 0.000 2.482 149 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 149 E C 2.185 178.780 176.600 -0.008 0.000 1.047 149 E CA 0.046 56.438 56.400 -0.012 0.000 0.869 149 E CB -0.013 29.680 29.700 -0.011 0.000 0.836 149 E HN 0.360 nan 8.360 nan 0.000 0.520 150 R N 0.664 121.160 120.500 -0.006 0.000 2.276 150 R HA 0.056 4.396 4.340 -0.000 0.000 0.196 150 R C 1.495 177.793 176.300 -0.004 0.000 0.961 150 R CA 0.298 56.396 56.100 -0.004 0.000 1.024 150 R CB 0.273 30.573 30.300 -0.001 0.000 0.940 150 R HN 0.202 nan 8.270 nan 0.000 0.480 151 L N -0.392 120.828 121.223 -0.006 0.000 2.590 151 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 151 L C 0.966 177.832 176.870 -0.007 0.000 1.099 151 L CA 0.214 55.051 54.840 -0.006 0.000 0.872 151 L CB 0.287 42.342 42.059 -0.007 0.000 1.088 151 L HN -0.040 nan 8.230 nan 0.000 0.479 152 R N -0.010 120.485 120.500 -0.008 0.000 2.935 152 R HA 0.164 4.504 4.340 -0.000 0.000 0.354 152 R C 0.567 176.864 176.300 -0.006 0.000 1.206 152 R CA -0.308 55.787 56.100 -0.008 0.000 1.082 152 R CB 0.467 30.761 30.300 -0.011 0.000 1.431 152 R HN 0.091 nan 8.270 nan 0.000 0.582 153 K N 0.444 120.841 120.400 -0.004 0.000 2.916 153 K HA 0.199 4.519 4.320 -0.000 0.000 0.183 153 K C 1.015 177.613 176.600 -0.003 0.000 1.138 153 K CA 0.692 56.977 56.287 -0.003 0.000 1.346 153 K CB -0.118 32.381 32.500 -0.002 0.000 1.866 153 K HN 0.348 nan 8.250 nan 0.000 0.503 154 G N 0.124 108.923 108.800 -0.002 0.000 2.587 154 G HA2 0.327 4.287 3.960 -0.000 0.000 0.216 154 G HA3 0.327 4.287 3.960 -0.000 0.000 0.216 154 G C -0.288 174.612 174.900 -0.001 0.000 1.124 154 G CA 0.451 45.550 45.100 -0.002 0.000 0.858 154 G HN 0.673 nan 8.290 nan 0.000 0.523 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440