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 3i8i_1_P DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 0.547 121.705 121.223 -0.109 0.000 2.746 2 L HA 0.355 4.695 4.340 0.000 0.000 0.230 2 L C 0.954 177.616 176.870 -0.348 0.000 1.034 2 L CA 0.830 55.494 54.840 -0.294 0.000 0.922 2 L CB -0.437 41.374 42.059 -0.413 0.000 1.496 2 L HN 0.653 nan 8.230 nan 0.000 0.498 3 M N 2.219 121.626 119.600 -0.321 0.000 2.186 3 M HA -0.041 4.439 4.480 0.000 0.000 0.408 3 M C -2.084 174.010 176.300 -0.344 0.000 1.260 3 M CA -0.259 54.640 55.300 -0.669 0.000 0.784 3 M CB -1.051 31.331 32.600 -0.363 0.000 1.899 3 M HN -0.052 nan 8.290 nan 0.000 0.513 4 P HA 0.200 nan 4.420 nan 0.000 0.280 4 P C -0.845 176.404 177.300 -0.085 0.000 1.300 4 P CA -0.304 62.770 63.100 -0.044 0.000 0.785 4 P CB 0.494 32.194 31.700 0.000 0.000 0.874 5 R N 2.848 123.324 120.500 -0.039 0.000 2.758 5 R HA 0.271 4.611 4.340 0.000 0.000 0.263 5 R C -0.020 176.259 176.300 -0.035 0.000 1.010 5 R CA -0.610 55.471 56.100 -0.031 0.000 1.114 5 R CB 0.181 30.471 30.300 -0.017 0.000 0.985 5 R HN 0.353 nan 8.270 nan 0.000 0.439 6 R N 1.007 121.491 120.500 -0.027 0.000 1.070 6 R HA -0.220 4.120 4.340 0.000 0.000 0.423 6 R C -1.580 174.698 176.300 -0.037 0.000 1.363 6 R CA 1.406 57.486 56.100 -0.033 0.000 1.323 6 R CB -0.310 29.967 30.300 -0.038 0.000 3.683 6 R HN 0.980 nan 8.270 nan 0.000 0.499 7 M N 3.937 123.510 119.600 -0.044 0.000 2.389 7 M HA 0.162 4.642 4.480 0.000 0.000 0.287 7 M C -0.266 175.970 176.300 -0.107 0.000 1.063 7 M CA -0.481 54.792 55.300 -0.045 0.000 0.913 7 M CB 1.292 33.897 32.600 0.009 0.000 1.883 7 M HN 0.791 nan 8.290 nan 0.000 0.508 8 K N 2.625 122.909 120.400 -0.193 0.000 2.097 8 K HA 0.043 4.363 4.320 0.000 0.000 0.205 8 K C -0.977 175.196 176.600 -0.712 0.000 1.050 8 K CA 1.694 57.692 56.287 -0.481 0.000 0.938 8 K CB 0.269 32.407 32.500 -0.603 0.000 0.718 8 K HN 0.611 nan 8.250 nan 0.000 0.442 9 Y N 0.651 120.965 120.300 0.024 0.000 2.396 9 Y HA 0.303 4.853 4.550 0.000 0.000 0.332 9 Y C -0.703 175.220 175.900 0.039 0.000 1.034 9 Y CA -1.485 56.629 58.100 0.023 0.000 1.057 9 Y CB 1.298 39.766 38.460 0.014 0.000 1.220 9 Y HN -0.118 nan 8.280 nan 0.000 0.440 10 R N 1.970 122.572 120.500 0.171 0.000 2.500 10 R HA 0.578 4.918 4.340 0.000 0.000 0.275 10 R C -0.991 175.373 176.300 0.108 0.000 1.051 10 R CA -0.982 55.197 56.100 0.131 0.000 1.088 10 R CB 0.837 31.195 30.300 0.096 0.000 1.063 10 R HN 0.746 nan 8.270 nan 0.000 0.511 11 K N 1.177 121.611 120.400 0.056 0.000 6.692 11 K HA -0.210 4.110 4.320 0.000 0.000 0.775 11 K C -0.924 175.682 176.600 0.010 0.000 2.128 11 K CA 0.922 57.213 56.287 0.006 0.000 1.684 11 K CB -0.579 31.921 32.500 -0.001 0.000 1.997 11 K HN 0.917 nan 8.250 nan 0.000 0.306 12 Q N 2.268 122.054 119.800 -0.023 0.000 2.397 12 Q HA 0.371 4.711 4.340 0.000 0.000 0.275 12 Q C -0.679 175.287 176.000 -0.057 0.000 1.090 12 Q CA -1.255 54.528 55.803 -0.033 0.000 0.809 12 Q CB 1.700 30.433 28.738 -0.007 0.000 1.362 12 Q HN 0.404 nan 8.270 nan 0.000 0.431 13 Q N 1.040 120.811 119.800 -0.047 0.000 2.394 13 Q HA -0.054 4.286 4.340 0.000 0.000 0.303 13 Q C 0.581 176.577 176.000 -0.007 0.000 1.117 13 Q CA 0.547 56.335 55.803 -0.026 0.000 0.966 13 Q CB 0.623 29.350 28.738 -0.020 0.000 1.275 13 Q HN 0.569 nan 8.270 nan 0.000 0.429 14 R N 1.313 121.846 120.500 0.055 0.000 2.237 14 R HA -0.049 4.291 4.340 0.000 0.000 0.219 14 R C 1.171 177.611 176.300 0.234 0.000 1.080 14 R CA 0.503 56.717 56.100 0.190 0.000 0.995 14 R CB -0.595 29.887 30.300 0.303 0.000 0.875 14 R HN 0.914 nan 8.270 nan 0.000 0.462 15 G N 1.414 110.290 108.800 0.126 0.000 2.598 15 G HA2 -0.364 3.596 3.960 0.000 0.000 0.269 15 G HA3 -0.364 3.596 3.960 0.000 0.000 0.269 15 G C -0.442 174.559 174.900 0.169 0.000 1.289 15 G CA 0.298 45.470 45.100 0.119 0.000 0.926 15 G HN 0.420 nan 8.290 nan 0.000 0.567 16 R N -1.657 118.938 120.500 0.158 0.000 2.643 16 R HA 0.463 4.803 4.340 0.000 0.000 0.269 16 R C -0.206 176.177 176.300 0.139 0.000 1.037 16 R CA -0.956 55.228 56.100 0.140 0.000 0.894 16 R CB 0.938 31.284 30.300 0.076 0.000 1.238 16 R HN 0.482 nan 8.270 nan 0.000 0.459 17 L N 3.589 124.883 121.223 0.117 0.000 2.862 17 L HA 0.234 4.574 4.340 0.000 0.000 0.240 17 L C 0.401 177.303 176.870 0.053 0.000 1.283 17 L CA 0.051 54.950 54.840 0.098 0.000 1.117 17 L CB -0.427 41.671 42.059 0.065 0.000 1.444 17 L HN 0.422 nan 8.230 nan 0.000 0.456 18 K N 0.526 120.954 120.400 0.047 0.000 2.274 18 K HA 0.098 4.418 4.320 0.000 0.000 0.255 18 K C 1.008 177.623 176.600 0.025 0.000 1.005 18 K CA 0.346 56.650 56.287 0.029 0.000 0.864 18 K CB -0.004 32.512 32.500 0.027 0.000 1.013 18 K HN 0.294 nan 8.250 nan 0.000 0.519 19 G N 0.130 108.940 108.800 0.016 0.000 2.945 19 G HA2 -0.070 3.890 3.960 0.000 0.000 0.304 19 G HA3 -0.070 3.890 3.960 0.000 0.000 0.304 19 G C -0.104 174.804 174.900 0.014 0.000 0.260 19 G CA 0.315 45.422 45.100 0.012 0.000 1.210 19 G HN 0.667 nan 8.290 nan 0.000 0.218 20 A N 3.319 126.145 122.820 0.010 0.000 2.440 20 A HA 0.805 5.125 4.320 0.000 0.000 0.251 20 A C 1.039 178.625 177.584 0.003 0.000 1.089 20 A CA 0.979 53.022 52.037 0.010 0.000 0.779 20 A CB 0.510 19.514 19.000 0.007 0.000 1.022 20 A HN 2.001 nan 8.150 nan 0.000 0.492 21 T N -0.098 114.456 114.554 0.001 0.000 2.651 21 T HA 0.362 4.712 4.350 0.000 0.000 0.279 21 T C 0.030 174.718 174.700 -0.021 0.000 1.447 21 T CA -0.843 61.251 62.100 -0.010 0.000 1.056 21 T CB -0.281 68.583 68.868 -0.008 0.000 1.904 21 T HN 0.747 nan 8.240 nan 0.000 0.437 22 K N 0.822 121.204 120.400 -0.031 0.000 2.371 22 K HA 0.121 4.441 4.320 0.000 0.000 0.241 22 K C 0.800 177.363 176.600 -0.062 0.000 1.071 22 K CA 1.984 58.241 56.287 -0.050 0.000 1.057 22 K CB -1.041 31.438 32.500 -0.035 0.000 0.719 22 K HN 1.539 nan 8.250 nan 0.000 0.441 23 G N -1.246 107.501 108.800 -0.088 0.000 2.396 23 G HA2 -0.033 3.927 3.960 0.000 0.000 0.254 23 G HA3 -0.033 3.927 3.960 0.000 0.000 0.254 23 G C 0.682 175.490 174.900 -0.154 0.000 1.248 23 G CA 0.397 45.444 45.100 -0.089 0.000 1.033 23 G HN 0.842 nan 8.290 nan 0.000 0.502 24 G N -0.300 108.436 108.800 -0.107 0.000 2.681 24 G HA2 -0.025 3.935 3.960 0.000 0.000 0.220 24 G HA3 -0.025 3.935 3.960 0.000 0.000 0.220 24 G C 1.291 176.023 174.900 -0.279 0.000 1.210 24 G CA 2.811 47.846 45.100 -0.109 0.000 0.783 24 G HN 2.419 nan 8.290 nan 0.000 0.609 25 D N -2.429 117.875 120.400 -0.161 0.000 2.382 25 D HA -0.279 4.361 4.640 0.000 0.000 0.163 25 D C 1.092 177.375 176.300 -0.028 0.000 1.469 25 D CA 2.564 56.470 54.000 -0.158 0.000 1.338 25 D CB -1.691 38.942 40.800 -0.277 0.000 1.241 25 D HN 0.926 nan 8.370 nan 0.000 0.441 26 Y N -2.814 117.499 120.300 0.022 0.000 2.858 26 Y HA 0.552 5.102 4.550 0.000 0.000 0.270 26 Y C -0.007 175.902 175.900 0.015 0.000 1.063 26 Y CA -0.647 57.465 58.100 0.020 0.000 1.263 26 Y CB 0.513 38.980 38.460 0.011 0.000 1.378 26 Y HN 0.039 nan 8.280 nan 0.000 0.578 27 V N 1.664 121.827 119.914 0.414 0.000 3.401 27 V HA -0.169 3.951 4.120 0.000 0.000 0.488 27 V C 0.257 176.426 176.094 0.124 0.000 0.682 27 V CA 0.649 63.080 62.300 0.220 0.000 2.033 27 V CB -1.250 30.633 31.823 0.100 0.000 2.477 27 V HN 0.787 nan 8.190 nan 0.000 0.503 28 A N 2.518 125.363 122.820 0.041 0.000 2.733 28 A HA 0.752 5.072 4.320 0.000 0.000 0.232 28 A C 0.226 177.309 177.584 -0.834 0.000 1.251 28 A CA 0.691 52.522 52.037 -0.344 0.000 1.015 28 A CB 0.244 19.080 19.000 -0.273 0.000 1.291 28 A HN 0.984 nan 8.150 nan 0.000 0.595 29 F N -0.586 119.165 119.950 -0.333 0.000 1.939 29 F HA 0.479 5.006 4.527 0.000 0.000 0.225 29 F C 1.798 177.406 175.800 -0.319 0.000 1.213 29 F CA 0.028 57.681 58.000 -0.578 0.000 1.303 29 F CB -0.688 37.356 39.000 -1.595 0.000 1.808 29 F HN 0.128 nan 8.300 nan 0.000 0.329 30 G N 0.254 109.071 108.800 0.028 0.000 2.590 30 G HA2 0.107 4.067 3.960 0.000 0.000 0.276 30 G HA3 0.107 4.067 3.960 0.000 0.000 0.276 30 G C 0.051 175.011 174.900 0.100 0.000 1.337 30 G CA 0.091 45.389 45.100 0.330 0.000 1.030 30 G HN 0.310 nan 8.290 nan 0.000 0.534 31 D N -1.756 118.673 120.400 0.048 0.000 2.392 31 D HA 0.091 4.731 4.640 0.000 0.000 0.206 31 D C -0.542 175.431 176.300 -0.545 0.000 1.046 31 D CA 0.800 54.643 54.000 -0.263 0.000 0.865 31 D CB 0.660 41.250 40.800 -0.350 0.000 0.969 31 D HN 0.256 nan 8.370 nan 0.000 0.509 32 Y N 0.302 120.685 120.300 0.139 0.000 2.333 32 Y HA 0.476 5.026 4.550 0.000 0.000 0.324 32 Y C 0.673 176.670 175.900 0.162 0.000 1.033 32 Y CA -0.932 57.246 58.100 0.130 0.000 1.224 32 Y CB 1.838 40.367 38.460 0.114 0.000 1.120 32 Y HN -0.261 nan 8.280 nan 0.000 0.457 33 G N 1.566 110.522 108.800 0.261 0.000 2.488 33 G HA2 0.538 4.498 3.960 0.000 0.000 0.318 33 G HA3 0.538 4.498 3.960 0.000 0.000 0.318 33 G C -1.629 173.407 174.900 0.227 0.000 1.188 33 G CA -0.689 44.556 45.100 0.243 0.000 0.944 33 G HN 0.445 nan 8.290 nan 0.000 0.495 34 L N 1.741 123.107 121.223 0.237 0.000 2.353 34 L HA 0.564 4.904 4.340 0.000 0.000 0.270 34 L C -0.094 176.873 176.870 0.162 0.000 1.003 34 L CA -0.739 54.236 54.840 0.225 0.000 0.862 34 L CB 1.153 43.425 42.059 0.355 0.000 1.221 34 L HN 0.354 nan 8.230 nan 0.000 0.430 35 V N 4.766 124.748 119.914 0.113 0.000 2.863 35 V HA 0.876 4.996 4.120 0.000 0.000 0.307 35 V C 0.438 176.565 176.094 0.056 0.000 1.061 35 V CA 0.032 62.374 62.300 0.070 0.000 1.024 35 V CB 1.718 33.578 31.823 0.061 0.000 1.049 35 V HN 0.960 nan 8.190 nan 0.000 0.471 36 A N 4.695 127.534 122.820 0.031 0.000 2.295 36 A HA 0.718 5.038 4.320 0.000 0.000 0.318 36 A C 0.076 177.673 177.584 0.022 0.000 1.134 36 A CA -0.508 51.546 52.037 0.028 0.000 0.827 36 A CB 1.054 20.064 19.000 0.017 0.000 1.136 36 A HN 0.936 nan 8.150 nan 0.000 0.493 37 L N -0.073 121.161 121.223 0.019 0.000 3.086 37 L HA 0.281 4.621 4.340 0.000 0.000 0.274 37 L C -0.193 176.682 176.870 0.008 0.000 1.184 37 L CA 0.371 55.218 54.840 0.012 0.000 1.002 37 L CB 0.268 42.333 42.059 0.011 0.000 1.383 37 L HN 0.778 nan 8.230 nan 0.000 0.582 38 E N 1.081 121.287 120.200 0.010 0.000 2.331 38 E HA 0.345 4.695 4.350 0.000 0.000 0.275 38 E C -2.644 173.964 176.600 0.012 0.000 0.895 38 E CA -1.914 54.489 56.400 0.006 0.000 0.753 38 E CB 2.506 32.207 29.700 0.000 0.000 1.216 38 E HN -0.198 nan 8.360 nan 0.000 0.434 39 P HA 0.394 nan 4.420 nan 0.000 0.274 39 P C -1.097 176.213 177.300 0.017 0.000 1.231 39 P CA -0.094 63.021 63.100 0.026 0.000 0.790 39 P CB 1.306 33.020 31.700 0.023 0.000 0.951 40 A N 1.593 124.450 122.820 0.062 0.000 2.522 40 A HA 0.513 4.833 4.320 0.000 0.000 0.291 40 A C -2.057 175.677 177.584 0.250 0.000 1.039 40 A CA -0.720 51.349 52.037 0.052 0.000 0.643 40 A CB 0.462 19.483 19.000 0.035 0.000 1.310 40 A HN 0.356 nan 8.150 nan 0.000 0.436 41 W N 0.642 121.955 121.300 0.021 0.000 2.314 41 W HA 0.623 5.283 4.660 0.000 0.000 0.310 41 W C -0.736 175.782 176.519 -0.002 0.000 1.075 41 W CA -1.197 56.162 57.345 0.024 0.000 1.253 41 W CB 0.973 30.466 29.460 0.055 0.000 1.238 41 W HN 0.388 nan 8.180 nan 0.000 0.440 42 I N 3.274 123.960 120.570 0.194 0.000 2.325 42 I HA 0.092 4.262 4.170 0.000 0.000 0.291 42 I C 1.194 177.351 176.117 0.068 0.000 1.019 42 I CA -0.197 61.167 61.300 0.107 0.000 1.302 42 I CB 0.868 38.913 38.000 0.076 0.000 1.401 42 I HN 0.308 nan 8.210 nan 0.000 0.485 43 T N 3.339 117.916 114.554 0.039 0.000 2.918 43 T HA 0.369 4.719 4.350 0.000 0.000 0.302 43 T C 1.367 176.065 174.700 -0.003 0.000 1.045 43 T CA -0.143 61.952 62.100 -0.008 0.000 1.114 43 T CB 1.216 70.056 68.868 -0.048 0.000 0.965 43 T HN 0.650 nan 8.240 nan 0.000 0.540 44 A N 2.723 125.531 122.820 -0.020 0.000 1.917 44 A HA -0.153 4.167 4.320 0.000 0.000 0.219 44 A C 2.414 179.993 177.584 -0.008 0.000 1.182 44 A CA 1.664 53.681 52.037 -0.034 0.000 0.633 44 A CB -0.839 18.138 19.000 -0.038 0.000 0.819 44 A HN 0.958 nan 8.150 nan 0.000 0.448 45 Q N -0.209 119.586 119.800 -0.008 0.000 2.541 45 Q HA -0.151 4.189 4.340 0.000 0.000 0.215 45 Q C 1.258 177.263 176.000 0.008 0.000 0.977 45 Q CA 1.366 57.167 55.803 -0.003 0.000 0.934 45 Q CB -0.375 28.356 28.738 -0.012 0.000 0.988 45 Q HN 0.867 nan 8.270 nan 0.000 0.521 46 Q N -0.034 119.782 119.800 0.027 0.000 2.462 46 Q HA 0.214 4.554 4.340 0.000 0.000 0.224 46 Q C 2.124 178.186 176.000 0.103 0.000 0.911 46 Q CA 0.050 55.886 55.803 0.054 0.000 0.925 46 Q CB 0.374 29.153 28.738 0.068 0.000 1.063 46 Q HN 0.292 nan 8.270 nan 0.000 0.572 47 I N 1.157 121.807 120.570 0.133 0.000 2.361 47 I HA -0.245 3.925 4.170 0.000 0.000 0.251 47 I C 2.222 178.426 176.117 0.145 0.000 1.133 47 I CA 0.983 62.430 61.300 0.245 0.000 1.413 47 I CB -0.029 38.065 38.000 0.157 0.000 1.073 47 I HN 0.222 nan 8.210 nan 0.000 0.424 48 E N 1.519 121.754 120.200 0.059 0.000 2.008 48 E HA -0.123 4.227 4.350 0.000 0.000 0.191 48 E C 2.217 178.808 176.600 -0.014 0.000 0.986 48 E CA 1.656 58.067 56.400 0.018 0.000 0.807 48 E CB -0.376 29.327 29.700 0.006 0.000 0.766 48 E HN 0.316 nan 8.360 nan 0.000 0.450 49 A N 1.161 123.972 122.820 -0.015 0.000 1.940 49 A HA -0.257 4.063 4.320 0.000 0.000 0.221 49 A C 2.420 179.955 177.584 -0.081 0.000 1.190 49 A CA 2.991 55.007 52.037 -0.036 0.000 0.647 49 A CB -1.243 17.745 19.000 -0.020 0.000 0.821 49 A HN 0.389 nan 8.150 nan 0.000 0.457 50 A N -0.809 121.942 122.820 -0.114 0.000 1.832 50 A HA -0.137 4.183 4.320 0.000 0.000 0.214 50 A C 2.228 179.628 177.584 -0.307 0.000 1.200 50 A CA 1.806 53.668 52.037 -0.292 0.000 0.610 50 A CB -0.692 17.981 19.000 -0.545 0.000 0.842 50 A HN 0.549 nan 8.150 nan 0.000 0.444 51 R N -0.488 119.883 120.500 -0.215 0.000 2.133 51 R HA -0.192 4.148 4.340 0.000 0.000 0.245 51 R C 2.037 178.265 176.300 -0.119 0.000 1.137 51 R CA 2.337 58.364 56.100 -0.123 0.000 0.947 51 R CB -0.720 29.581 30.300 0.002 0.000 0.865 51 R HN 0.314 nan 8.270 nan 0.000 0.437 52 V N 0.772 120.631 119.914 -0.091 0.000 2.214 52 V HA -0.303 3.817 4.120 0.000 0.000 0.245 52 V C 2.470 178.490 176.094 -0.123 0.000 1.047 52 V CA 2.132 64.382 62.300 -0.083 0.000 0.998 52 V CB -1.010 30.778 31.823 -0.057 0.000 0.633 52 V HN 0.657 nan 8.190 nan 0.000 0.446 53 A N -1.221 121.522 122.820 -0.128 0.000 2.023 53 A HA -0.391 3.929 4.320 0.000 0.000 0.223 53 A C 2.096 179.557 177.584 -0.205 0.000 1.180 53 A CA 2.971 54.927 52.037 -0.136 0.000 0.659 53 A CB -0.608 18.316 19.000 -0.126 0.000 0.817 53 A HN 0.546 nan 8.150 nan 0.000 0.466 54 M N -1.002 118.430 119.600 -0.280 0.000 2.111 54 M HA -0.068 4.412 4.480 0.000 0.000 0.257 54 M C 2.201 178.141 176.300 -0.600 0.000 1.096 54 M CA 2.053 57.074 55.300 -0.465 0.000 1.117 54 M CB -0.495 31.907 32.600 -0.330 0.000 1.265 54 M HN 0.491 nan 8.290 nan 0.000 0.427 55 V N -0.048 119.689 119.914 -0.295 0.000 2.363 55 V HA -0.356 3.764 4.120 0.000 0.000 0.254 55 V C 2.258 178.291 176.094 -0.102 0.000 1.074 55 V CA 2.494 64.733 62.300 -0.101 0.000 1.069 55 V CB -0.636 31.184 31.823 -0.006 0.000 0.659 55 V HN 0.599 nan 8.190 nan 0.000 0.455 56 R N -0.475 119.943 120.500 -0.137 0.000 2.062 56 R HA -0.076 4.264 4.340 0.000 0.000 0.229 56 R C 2.496 178.734 176.300 -0.102 0.000 1.128 56 R CA 1.939 57.986 56.100 -0.088 0.000 0.960 56 R CB -1.281 28.971 30.300 -0.080 0.000 0.855 56 R HN 0.843 nan 8.270 nan 0.000 0.432 57 H N -0.003 118.899 119.070 -0.281 0.000 2.289 57 H HA -0.187 4.369 4.556 0.000 0.000 0.294 57 H C -0.365 174.899 175.328 -0.108 0.000 1.095 57 H CA 1.845 57.747 56.048 -0.244 0.000 1.256 57 H CB -0.218 29.326 29.762 -0.364 0.000 1.359 57 H HN 0.132 nan 8.280 nan 0.000 0.487 58 F N 0.656 120.703 119.950 0.161 0.000 2.293 58 F HA 0.444 4.971 4.527 0.000 0.000 0.370 58 F C -0.028 175.788 175.800 0.027 0.000 1.090 58 F CA -1.490 56.562 58.000 0.086 0.000 1.133 58 F CB -0.008 39.069 39.000 0.130 0.000 1.360 58 F HN -0.257 nan 8.300 nan 0.000 0.489 59 R N 3.885 124.491 120.500 0.178 0.000 3.588 59 R HA -0.034 4.306 4.340 0.000 0.000 0.321 59 R C 0.252 176.630 176.300 0.130 0.000 0.664 59 R CA 0.162 56.326 56.100 0.107 0.000 1.038 59 R CB -0.638 29.694 30.300 0.052 0.000 0.907 59 R HN 0.442 nan 8.270 nan 0.000 0.358 60 R N -0.044 120.541 120.500 0.143 0.000 3.264 60 R HA -0.159 4.181 4.340 0.000 0.000 0.251 60 R C 0.577 176.949 176.300 0.120 0.000 0.971 60 R CA 0.977 57.147 56.100 0.117 0.000 0.658 60 R CB -2.254 28.080 30.300 0.057 0.000 1.095 60 R HN 0.900 nan 8.270 nan 0.000 0.443 61 G N -0.273 108.685 108.800 0.264 0.000 2.647 61 G HA2 0.301 4.261 3.960 0.000 0.000 0.271 61 G HA3 0.301 4.261 3.960 0.000 0.000 0.271 61 G C 1.355 176.145 174.900 -0.183 0.000 1.300 61 G CA 0.005 45.059 45.100 -0.075 0.000 0.997 61 G HN 0.303 nan 8.290 nan 0.000 0.533 62 G N -0.647 107.928 108.800 -0.376 0.000 2.957 62 G HA2 -0.051 3.909 3.960 0.000 0.000 0.207 62 G HA3 -0.051 3.909 3.960 0.000 0.000 0.207 62 G C 0.627 175.444 174.900 -0.139 0.000 1.389 62 G CA 1.454 46.425 45.100 -0.214 0.000 0.796 62 G HN 0.729 nan 8.290 nan 0.000 0.704 63 K N -1.295 119.019 120.400 -0.144 0.000 2.532 63 K HA 0.639 4.959 4.320 0.000 0.000 0.265 63 K C -1.508 174.982 176.600 -0.184 0.000 0.948 63 K CA -0.682 55.482 56.287 -0.204 0.000 0.842 63 K CB 1.802 34.124 32.500 -0.297 0.000 1.392 63 K HN 0.258 nan 8.250 nan 0.000 0.436 64 I N 2.838 123.215 120.570 -0.320 0.000 2.730 64 I HA 0.357 4.527 4.170 0.000 0.000 0.298 64 I C -0.533 175.339 176.117 -0.408 0.000 1.089 64 I CA -0.633 60.576 61.300 -0.152 0.000 1.041 64 I CB 1.775 39.797 38.000 0.037 0.000 1.235 64 I HN 0.658 nan 8.210 nan 0.000 0.423 65 F N 3.465 123.478 119.950 0.105 0.000 2.577 65 F HA 0.265 4.792 4.527 0.000 0.000 0.276 65 F C 1.704 177.515 175.800 0.018 0.000 1.032 65 F CA 0.608 58.606 58.000 -0.003 0.000 1.297 65 F CB 0.287 39.224 39.000 -0.105 0.000 1.061 65 F HN 0.587 nan 8.300 nan 0.000 0.680 66 I N -1.410 119.337 120.570 0.295 0.000 4.431 66 I HA -0.571 3.599 4.170 0.000 0.000 0.062 66 I C 1.021 177.134 176.117 -0.006 0.000 0.596 66 I CA 1.831 63.248 61.300 0.194 0.000 1.045 66 I CB -1.295 36.832 38.000 0.213 0.000 0.935 66 I HN 0.253 nan 8.210 nan 0.000 0.166 67 R N 1.676 122.189 120.500 0.022 0.000 4.024 67 R HA -0.190 4.150 4.340 0.000 0.000 0.391 67 R C 0.360 176.645 176.300 -0.024 0.000 1.157 67 R CA 1.921 58.009 56.100 -0.021 0.000 1.215 67 R CB -1.896 28.396 30.300 -0.014 0.000 1.738 67 R HN 0.875 nan 8.270 nan 0.000 0.566 68 I N -3.406 117.141 120.570 -0.038 0.000 2.797 68 I HA 0.746 4.916 4.170 0.000 0.000 0.307 68 I C -0.555 175.633 176.117 0.117 0.000 1.033 68 I CA -1.124 60.168 61.300 -0.013 0.000 1.071 68 I CB 1.917 39.842 38.000 -0.125 0.000 1.255 68 I HN -0.138 nan 8.210 nan 0.000 0.445 69 F N 4.632 124.554 119.950 -0.047 0.000 2.651 69 F HA 0.486 5.013 4.527 0.000 0.000 0.329 69 F C -2.734 173.053 175.800 -0.021 0.000 1.186 69 F CA -1.607 56.374 58.000 -0.031 0.000 1.046 69 F CB 2.441 41.418 39.000 -0.037 0.000 1.296 69 F HN 0.283 nan 8.300 nan 0.000 0.497 70 P HA 0.181 nan 4.420 nan 0.000 0.274 70 P C -0.789 176.416 177.300 -0.159 0.000 1.291 70 P CA 0.186 63.156 63.100 -0.217 0.000 0.815 70 P CB 0.984 32.569 31.700 -0.191 0.000 0.897 71 D N 1.872 122.330 120.400 0.097 0.000 2.500 71 D HA 0.039 4.679 4.640 0.000 0.000 0.217 71 D C 0.262 176.678 176.300 0.192 0.000 1.159 71 D CA -0.016 54.086 54.000 0.170 0.000 0.828 71 D CB 0.055 40.999 40.800 0.240 0.000 1.039 71 D HN 0.226 nan 8.370 nan 0.000 0.512 72 K N 1.617 122.089 120.400 0.121 0.000 2.267 72 K HA 0.359 4.679 4.320 0.000 0.000 0.282 72 K C -2.642 173.975 176.600 0.029 0.000 1.078 72 K CA -1.945 54.348 56.287 0.010 0.000 0.903 72 K CB 0.994 33.359 32.500 -0.226 0.000 1.111 72 K HN -0.171 nan 8.250 nan 0.000 0.475 73 P HA -0.078 nan 4.420 nan 0.000 0.268 73 P C -1.627 175.560 177.300 -0.189 0.000 1.204 73 P CA 0.130 63.107 63.100 -0.205 0.000 0.768 73 P CB 0.195 31.849 31.700 -0.077 0.000 0.842 74 Y N 2.998 123.096 120.300 -0.337 0.000 2.328 74 Y HA 0.421 4.971 4.550 0.000 0.000 0.333 74 Y C 0.019 175.843 175.900 -0.126 0.000 0.958 74 Y CA -0.348 57.641 58.100 -0.185 0.000 1.167 74 Y CB 0.965 39.358 38.460 -0.112 0.000 1.151 74 Y HN 0.346 nan 8.280 nan 0.000 0.470 75 T N 2.290 116.603 114.554 -0.400 0.000 2.928 75 T HA 0.632 4.982 4.350 0.000 0.000 0.284 75 T C -0.912 173.628 174.700 -0.266 0.000 1.008 75 T CA -0.904 61.053 62.100 -0.238 0.000 1.057 75 T CB 1.871 70.633 68.868 -0.177 0.000 1.018 75 T HN 0.556 nan 8.240 nan 0.000 0.493 76 K N 1.160 121.517 120.400 -0.071 0.000 2.565 76 K HA 0.357 4.677 4.320 0.000 0.000 0.251 76 K C -0.676 175.924 176.600 0.000 0.000 0.956 76 K CA -0.617 55.667 56.287 -0.005 0.000 0.809 76 K CB 1.413 33.986 32.500 0.121 0.000 1.267 76 K HN 0.493 nan 8.250 nan 0.000 0.438 77 K N 3.284 123.681 120.400 -0.006 0.000 2.234 77 K HA 0.147 4.467 4.320 0.000 0.000 0.251 77 K C -1.931 174.675 176.600 0.010 0.000 1.011 77 K CA -1.417 54.868 56.287 -0.002 0.000 0.889 77 K CB 0.247 32.744 32.500 -0.004 0.000 1.011 77 K HN 0.438 nan 8.250 nan 0.000 0.505 78 P HA 0.233 nan 4.420 nan 0.000 0.243 78 P C -0.788 176.518 177.300 0.011 0.000 1.672 78 P CA -0.055 63.052 63.100 0.011 0.000 1.000 78 P CB -0.065 31.639 31.700 0.008 0.000 1.562 79 L N -2.723 118.507 121.223 0.011 0.000 3.600 79 L HA -0.215 4.125 4.340 0.000 0.000 0.424 79 L C 0.448 177.322 176.870 0.006 0.000 1.260 79 L CA 0.616 55.462 54.840 0.010 0.000 0.883 79 L CB -2.122 39.944 42.059 0.010 0.000 1.895 79 L HN 0.142 nan 8.230 nan 0.000 0.827 80 E N -0.401 119.802 120.200 0.004 0.000 4.369 80 E HA 0.682 5.032 4.350 0.000 0.000 0.215 80 E C 1.059 177.660 176.600 0.001 0.000 1.019 80 E CA 0.301 56.702 56.400 0.002 0.000 1.158 80 E CB 0.320 30.021 29.700 0.002 0.000 1.929 80 E HN 0.021 nan 8.360 nan 0.000 0.426 81 V N -0.040 119.874 119.914 -0.001 0.000 4.566 81 V HA 0.375 4.495 4.120 0.000 0.000 0.178 81 V C 0.143 176.234 176.094 -0.004 0.000 1.015 81 V CA -0.208 62.090 62.300 -0.002 0.000 1.443 81 V CB 0.017 31.839 31.823 -0.002 0.000 2.066 81 V HN 0.447 nan 8.190 nan 0.000 0.437 82 R N -0.032 120.465 120.500 -0.004 0.000 2.857 82 R HA 0.471 4.811 4.340 0.000 0.000 0.216 82 R C -1.448 174.848 176.300 -0.007 0.000 1.555 82 R CA 0.008 56.104 56.100 -0.006 0.000 1.408 82 R CB 0.127 30.422 30.300 -0.007 0.000 1.553 82 R HN 0.444 nan 8.270 nan 0.000 0.708 83 M N 1.420 121.016 119.600 -0.007 0.000 2.488 83 M HA 0.394 4.874 4.480 0.000 0.000 0.204 83 M C -0.081 176.214 176.300 -0.007 0.000 0.969 83 M CA 0.371 55.667 55.300 -0.006 0.000 0.720 83 M CB 2.028 34.626 32.600 -0.004 0.000 1.427 83 M HN 0.758 nan 8.290 nan 0.000 0.427 84 G N 0.524 109.319 108.800 -0.009 0.000 2.629 84 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 84 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 84 G C -1.083 173.807 174.900 -0.015 0.000 1.232 84 G CA -1.218 43.875 45.100 -0.011 0.000 0.803 84 G HN 0.348 nan 8.290 nan 0.000 0.638 85 K N 0.475 120.864 120.400 -0.019 0.000 2.511 85 K HA 0.308 4.628 4.320 0.000 0.000 0.280 85 K C 1.465 178.048 176.600 -0.028 0.000 1.008 85 K CA 0.804 57.075 56.287 -0.027 0.000 1.050 85 K CB 0.122 32.605 32.500 -0.029 0.000 0.889 85 K HN 1.354 nan 8.250 nan 0.000 0.484 86 G N 2.924 111.702 108.800 -0.038 0.000 2.321 86 G HA2 -0.139 3.821 3.960 0.000 0.000 0.237 86 G HA3 -0.139 3.821 3.960 0.000 0.000 0.237 86 G C 0.943 175.824 174.900 -0.031 0.000 1.282 86 G CA -0.075 45.004 45.100 -0.035 0.000 0.886 86 G HN 0.744 nan 8.290 nan 0.000 0.528 87 K N 1.505 121.894 120.400 -0.018 0.000 2.574 87 K HA 0.043 4.363 4.320 0.000 0.000 0.193 87 K C 2.032 178.621 176.600 -0.018 0.000 1.035 87 K CA 0.702 56.981 56.287 -0.012 0.000 0.982 87 K CB 0.024 32.522 32.500 -0.003 0.000 0.795 87 K HN 0.455 nan 8.250 nan 0.000 0.491 88 G N 2.287 111.072 108.800 -0.024 0.000 2.790 88 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 88 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 88 G C 1.235 176.115 174.900 -0.033 0.000 1.095 88 G CA 0.856 45.943 45.100 -0.021 0.000 0.713 88 G HN 0.458 nan 8.290 nan 0.000 0.603 89 N N 0.262 118.931 118.700 -0.051 0.000 2.661 89 N HA -0.117 4.623 4.740 0.000 0.000 0.196 89 N C 2.053 177.510 175.510 -0.089 0.000 1.129 89 N CA 0.973 53.973 53.050 -0.082 0.000 0.938 89 N CB -0.193 38.264 38.487 -0.050 0.000 0.966 89 N HN 0.263 nan 8.380 nan 0.000 0.450 90 V N 0.461 120.354 119.914 -0.035 0.000 2.237 90 V HA -0.210 3.910 4.120 0.000 0.000 0.245 90 V C 2.219 178.296 176.094 -0.029 0.000 1.046 90 V CA 1.883 64.173 62.300 -0.018 0.000 1.007 90 V CB -0.482 31.347 31.823 0.010 0.000 0.638 90 V HN 0.281 nan 8.190 nan 0.000 0.445 91 E N -0.007 120.208 120.200 0.025 0.000 2.351 91 E HA -0.261 4.089 4.350 0.000 0.000 0.249 91 E C 1.241 177.806 176.600 -0.059 0.000 1.062 91 E CA 2.521 58.942 56.400 0.034 0.000 1.066 91 E CB -0.767 29.064 29.700 0.219 0.000 0.955 91 E HN 0.820 nan 8.360 nan 0.000 0.504 92 G N -2.366 106.317 108.800 -0.195 0.000 2.251 92 G HA2 0.083 4.043 3.960 0.000 0.000 0.058 92 G HA3 0.083 4.043 3.960 0.000 0.000 0.058 92 G C -1.270 173.145 174.900 -0.807 0.000 0.922 92 G CA -0.081 44.838 45.100 -0.301 0.000 1.133 92 G HN 0.152 nan 8.290 nan 0.000 0.410 93 Y N -0.557 119.725 120.300 -0.030 0.000 2.581 93 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 93 Y C 0.120 175.967 175.900 -0.089 0.000 1.108 93 Y CA -0.500 57.566 58.100 -0.057 0.000 1.033 93 Y CB 2.180 40.584 38.460 -0.094 0.000 1.318 93 Y HN 0.876 nan 8.280 nan 0.000 0.459 94 V N -1.025 118.903 119.914 0.024 0.000 3.074 94 V HA 1.047 5.167 4.120 0.000 0.000 0.314 94 V C -0.778 175.288 176.094 -0.047 0.000 1.117 94 V CA -1.311 60.978 62.300 -0.019 0.000 1.014 94 V CB 1.697 33.506 31.823 -0.022 0.000 1.057 94 V HN 1.042 nan 8.190 nan 0.000 0.438 95 A N 1.719 124.529 122.820 -0.017 0.000 2.304 95 A HA 0.768 5.088 4.320 0.000 0.000 0.314 95 A C -0.436 177.166 177.584 0.029 0.000 1.187 95 A CA -0.672 51.360 52.037 -0.008 0.000 0.810 95 A CB 1.342 20.337 19.000 -0.007 0.000 1.183 95 A HN 1.199 nan 8.150 nan 0.000 0.487 96 V N 2.988 122.909 119.914 0.011 0.000 2.655 96 V HA 0.260 4.380 4.120 0.000 0.000 0.300 96 V C -0.144 176.011 176.094 0.102 0.000 1.044 96 V CA 0.536 62.898 62.300 0.104 0.000 1.095 96 V CB 1.244 33.109 31.823 0.069 0.000 0.952 96 V HN 0.624 nan 8.190 nan 0.000 0.485 97 V N 6.576 126.573 119.914 0.138 0.000 2.525 97 V HA 0.483 4.603 4.120 0.000 0.000 0.299 97 V C -0.379 175.756 176.094 0.068 0.000 1.034 97 V CA -1.016 61.328 62.300 0.073 0.000 0.863 97 V CB 1.889 33.743 31.823 0.053 0.000 0.999 97 V HN 0.857 nan 8.190 nan 0.000 0.423 98 K N 5.012 125.436 120.400 0.040 0.000 2.376 98 K HA 0.555 4.875 4.320 0.000 0.000 0.257 98 K C -2.857 173.751 176.600 0.014 0.000 0.939 98 K CA -1.972 54.334 56.287 0.031 0.000 0.809 98 K CB 2.167 34.685 32.500 0.031 0.000 1.121 98 K HN 0.317 nan 8.250 nan 0.000 0.425 99 P HA -0.244 nan 4.420 nan 0.000 0.268 99 P C 0.604 177.905 177.300 0.002 0.000 1.140 99 P CA 1.766 64.871 63.100 0.008 0.000 0.751 99 P CB 0.238 31.942 31.700 0.006 0.000 0.740 100 G N 1.285 110.088 108.800 0.004 0.000 2.141 100 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 100 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 100 G C 0.105 175.001 174.900 -0.007 0.000 0.982 100 G CA -0.020 45.081 45.100 0.002 0.000 0.662 100 G HN 0.741 nan 8.290 nan 0.000 0.527 101 R N 0.519 121.015 120.500 -0.008 0.000 2.229 101 R HA 0.561 4.901 4.340 0.000 0.000 0.328 101 R C 0.320 176.610 176.300 -0.017 0.000 1.009 101 R CA -0.459 55.627 56.100 -0.023 0.000 0.864 101 R CB 1.036 31.319 30.300 -0.029 0.000 1.085 101 R HN 0.171 nan 8.270 nan 0.000 0.453 102 V N 7.514 127.423 119.914 -0.008 0.000 2.381 102 V HA 0.144 4.264 4.120 0.000 0.000 0.257 102 V C 0.365 176.440 176.094 -0.032 0.000 1.057 102 V CA 0.309 62.623 62.300 0.024 0.000 1.013 102 V CB -0.062 31.808 31.823 0.079 0.000 1.069 102 V HN 0.790 nan 8.190 nan 0.000 0.484 103 M N 4.704 124.244 119.600 -0.100 0.000 2.478 103 M HA 0.604 5.084 4.480 0.000 0.000 0.327 103 M C 0.642 176.799 176.300 -0.239 0.000 1.187 103 M CA -0.148 54.922 55.300 -0.382 0.000 1.022 103 M CB 1.083 33.237 32.600 -0.744 0.000 1.629 103 M HN 0.493 nan 8.290 nan 0.000 0.461 104 F N -1.114 118.902 119.950 0.110 0.000 2.542 104 F HA -0.411 4.116 4.527 0.000 0.000 0.730 104 F C 0.658 176.582 175.800 0.207 0.000 0.487 104 F CA 1.728 59.809 58.000 0.134 0.000 0.731 104 F CB -1.211 37.851 39.000 0.105 0.000 1.596 104 F HN 0.802 nan 8.300 nan 0.000 0.273 105 E N 0.026 120.481 120.200 0.425 0.000 7.535 105 E HA 0.041 4.391 4.350 0.000 0.000 0.448 105 E C -0.971 175.926 176.600 0.494 0.000 0.360 105 E CA 0.392 57.026 56.400 0.390 0.000 0.661 105 E CB -0.049 29.844 29.700 0.322 0.000 0.961 105 E HN 1.143 nan 8.360 nan 0.000 0.270 106 V N 0.643 120.822 119.914 0.441 0.000 3.156 106 V HA 1.070 5.190 4.120 0.000 0.000 0.310 106 V C -0.408 175.915 176.094 0.380 0.000 1.234 106 V CA 0.111 62.657 62.300 0.410 0.000 1.065 106 V CB 1.854 33.889 31.823 0.353 0.000 1.088 106 V HN 1.441 nan 8.190 nan 0.000 0.451 107 A N -0.951 122.029 122.820 0.268 0.000 2.540 107 A HA 0.834 5.154 4.320 0.000 0.000 0.291 107 A C 0.361 177.987 177.584 0.071 0.000 1.083 107 A CA 0.011 52.174 52.037 0.209 0.000 0.650 107 A CB 0.335 19.498 19.000 0.273 0.000 1.292 107 A HN 2.867 nan 8.150 nan 0.000 0.435 108 G N -1.423 107.411 108.800 0.056 0.000 2.324 108 G HA2 0.286 4.246 3.960 0.000 0.000 0.292 108 G HA3 0.286 4.246 3.960 0.000 0.000 0.292 108 G C -0.153 174.690 174.900 -0.095 0.000 1.079 108 G CA 0.664 45.755 45.100 -0.014 0.000 1.026 108 G HN 1.988 nan 8.290 nan 0.000 0.506 109 V N -1.116 118.772 119.914 -0.042 0.000 3.314 109 V HA 0.706 4.826 4.120 0.000 0.000 0.285 109 V C 0.379 176.484 176.094 0.018 0.000 1.630 109 V CA -0.234 62.011 62.300 -0.092 0.000 1.054 109 V CB 2.066 33.718 31.823 -0.284 0.000 1.191 109 V HN 1.091 nan 8.190 nan 0.000 0.472 110 T N -1.268 113.286 114.554 -0.000 0.000 2.856 110 T HA 0.360 4.710 4.350 0.000 0.000 0.292 110 T C 0.960 175.624 174.700 -0.060 0.000 0.980 110 T CA 0.192 62.302 62.100 0.017 0.000 1.091 110 T CB 1.259 70.134 68.868 0.012 0.000 0.936 110 T HN 0.947 nan 8.240 nan 0.000 0.503 111 E N 1.703 121.822 120.200 -0.136 0.000 2.273 111 E HA -0.266 4.084 4.350 0.000 0.000 0.198 111 E C 1.422 177.854 176.600 -0.279 0.000 1.002 111 E CA 1.243 57.339 56.400 -0.506 0.000 0.828 111 E CB -0.151 29.253 29.700 -0.492 0.000 0.747 111 E HN 0.795 nan 8.360 nan 0.000 0.491 112 E N 1.198 121.330 120.200 -0.115 0.000 2.152 112 E HA -0.230 4.120 4.350 0.000 0.000 0.192 112 E C 2.002 178.591 176.600 -0.019 0.000 0.983 112 E CA 1.072 57.441 56.400 -0.052 0.000 0.818 112 E CB -0.357 29.339 29.700 -0.007 0.000 0.758 112 E HN 0.523 nan 8.360 nan 0.000 0.467 113 Q N 0.454 120.257 119.800 0.005 0.000 2.250 113 Q HA 0.084 4.424 4.340 0.000 0.000 0.200 113 Q C 2.079 178.129 176.000 0.082 0.000 0.941 113 Q CA 0.861 56.729 55.803 0.109 0.000 0.872 113 Q CB 0.077 28.895 28.738 0.135 0.000 0.965 113 Q HN 0.276 nan 8.270 nan 0.000 0.480 114 A N 0.990 123.797 122.820 -0.021 0.000 1.841 114 A HA -0.158 4.162 4.320 0.000 0.000 0.214 114 A C 2.061 179.595 177.584 -0.083 0.000 1.195 114 A CA 1.380 53.414 52.037 -0.004 0.000 0.611 114 A CB -0.581 18.321 19.000 -0.163 0.000 0.835 114 A HN 0.404 nan 8.150 nan 0.000 0.443 115 M N -0.889 118.599 119.600 -0.185 0.000 2.260 115 M HA -0.193 4.287 4.480 0.000 0.000 0.261 115 M C 2.056 178.293 176.300 -0.106 0.000 1.066 115 M CA 2.026 57.249 55.300 -0.128 0.000 1.082 115 M CB -0.449 32.069 32.600 -0.136 0.000 1.388 115 M HN 0.631 nan 8.290 nan 0.000 0.419 116 E N 0.767 120.879 120.200 -0.148 0.000 2.086 116 E HA -0.023 4.327 4.350 0.000 0.000 0.190 116 E C 1.918 178.290 176.600 -0.381 0.000 0.975 116 E CA 1.471 57.757 56.400 -0.191 0.000 0.813 116 E CB -0.134 29.489 29.700 -0.129 0.000 0.768 116 E HN 0.335 nan 8.360 nan 0.000 0.457 117 A N 0.936 123.402 122.820 -0.589 0.000 1.908 117 A HA -0.156 4.164 4.320 0.000 0.000 0.218 117 A C 2.303 179.719 177.584 -0.280 0.000 1.181 117 A CA 1.601 53.274 52.037 -0.606 0.000 0.627 117 A CB -0.837 17.881 19.000 -0.471 0.000 0.818 117 A HN 0.351 nan 8.150 nan 0.000 0.445 118 L N -1.383 119.758 121.223 -0.138 0.000 1.988 118 L HA -0.178 4.162 4.340 0.000 0.000 0.207 118 L C 2.776 179.608 176.870 -0.062 0.000 1.071 118 L CA 1.748 56.551 54.840 -0.062 0.000 0.744 118 L CB -0.583 41.493 42.059 0.029 0.000 0.893 118 L HN 0.477 nan 8.230 nan 0.000 0.433 119 R N 0.480 120.954 120.500 -0.045 0.000 2.133 119 R HA -0.259 4.081 4.340 0.000 0.000 0.245 119 R C 2.293 178.639 176.300 0.077 0.000 1.137 119 R CA 2.102 58.202 56.100 -0.001 0.000 0.947 119 R CB -0.285 30.031 30.300 0.026 0.000 0.865 119 R HN 0.222 nan 8.270 nan 0.000 0.437 120 I N 0.875 121.474 120.570 0.048 0.000 2.118 120 I HA -0.293 3.877 4.170 0.000 0.000 0.241 120 I C 2.643 178.782 176.117 0.036 0.000 1.070 120 I CA 1.782 63.128 61.300 0.076 0.000 1.327 120 I CB -1.708 36.266 38.000 -0.044 0.000 1.034 120 I HN 0.375 nan 8.210 nan 0.000 0.405 121 A N 0.954 123.714 122.820 -0.100 0.000 1.917 121 A HA -0.164 4.156 4.320 0.000 0.000 0.219 121 A C 2.457 179.967 177.584 -0.125 0.000 1.182 121 A CA 2.065 53.981 52.037 -0.201 0.000 0.633 121 A CB -1.445 17.322 19.000 -0.388 0.000 0.819 121 A HN 0.479 nan 8.150 nan 0.000 0.448 122 G N -2.255 106.502 108.800 -0.072 0.000 2.535 122 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 122 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 122 G C 1.353 176.195 174.900 -0.097 0.000 1.122 122 G CA 0.903 45.972 45.100 -0.051 0.000 0.769 122 G HN 0.706 nan 8.290 nan 0.000 0.549 123 H N 0.178 119.233 119.070 -0.026 0.000 2.502 123 H HA 0.083 4.639 4.556 0.000 0.000 0.283 123 H C 1.920 177.236 175.328 -0.019 0.000 1.015 123 H CA 0.841 56.878 56.048 -0.020 0.000 1.298 123 H CB 0.459 30.203 29.762 -0.029 0.000 1.411 123 H HN 0.212 nan 8.280 nan 0.000 0.556 124 K N 0.645 121.088 120.400 0.072 0.000 2.305 124 K HA 0.124 4.444 4.320 0.000 0.000 0.199 124 K C 0.869 177.497 176.600 0.047 0.000 1.047 124 K CA 0.104 56.412 56.287 0.035 0.000 0.976 124 K CB 0.284 32.776 32.500 -0.014 0.000 0.765 124 K HN 0.212 nan 8.250 nan 0.000 0.474 125 L N 3.948 125.206 121.223 0.059 0.000 2.349 125 L HA 0.134 4.474 4.340 0.000 0.000 0.275 125 L C -1.384 175.516 176.870 0.050 0.000 1.115 125 L CA -1.340 53.551 54.840 0.084 0.000 0.820 125 L CB 0.588 42.729 42.059 0.136 0.000 1.135 125 L HN -0.126 nan 8.230 nan 0.000 0.445 126 P HA 0.075 nan 4.420 nan 0.000 0.269 126 P C -0.335 176.977 177.300 0.019 0.000 1.461 126 P CA 0.532 63.647 63.100 0.026 0.000 0.809 126 P CB -0.197 31.517 31.700 0.022 0.000 1.503 127 I N -4.629 115.954 120.570 0.022 0.000 3.467 127 I HA 0.548 4.718 4.170 0.000 0.000 0.314 127 I C -0.946 175.173 176.117 0.002 0.000 1.177 127 I CA -1.839 59.468 61.300 0.013 0.000 0.943 127 I CB 1.882 39.896 38.000 0.024 0.000 1.338 127 I HN -0.428 nan 8.210 nan 0.000 0.482 128 K N 1.474 121.874 120.400 -0.000 0.000 2.156 128 K HA 0.544 4.864 4.320 0.000 0.000 0.271 128 K C -0.466 176.136 176.600 0.002 0.000 0.995 128 K CA -0.443 55.837 56.287 -0.010 0.000 0.890 128 K CB 2.025 34.520 32.500 -0.008 0.000 1.073 128 K HN 0.855 nan 8.250 nan 0.000 0.454 129 T N -0.884 113.667 114.554 -0.005 0.000 2.762 129 T HA 0.527 4.877 4.350 0.000 0.000 0.272 129 T C -0.739 173.973 174.700 0.020 0.000 0.982 129 T CA -0.920 61.191 62.100 0.020 0.000 1.013 129 T CB 1.883 70.773 68.868 0.037 0.000 1.309 129 T HN 0.490 nan 8.240 nan 0.000 0.572 130 K N 0.193 120.619 120.400 0.042 0.000 2.543 130 K HA 0.544 4.864 4.320 0.000 0.000 0.255 130 K C -1.709 174.936 176.600 0.075 0.000 0.934 130 K CA -0.788 55.528 56.287 0.048 0.000 0.810 130 K CB 1.939 34.467 32.500 0.046 0.000 1.315 130 K HN 0.714 nan 8.250 nan 0.000 0.433 131 I N 3.939 124.554 120.570 0.077 0.000 2.498 131 I HA 0.437 4.607 4.170 0.000 0.000 0.301 131 I C -0.163 176.033 176.117 0.131 0.000 0.984 131 I CA -1.077 60.288 61.300 0.109 0.000 1.204 131 I CB 1.785 39.836 38.000 0.085 0.000 1.362 131 I HN 0.327 nan 8.210 nan 0.000 0.471 132 V N 3.208 123.229 119.914 0.179 0.000 3.102 132 V HA 0.571 4.691 4.120 0.000 0.000 0.312 132 V C 0.067 176.318 176.094 0.262 0.000 1.135 132 V CA -0.929 61.480 62.300 0.181 0.000 1.022 132 V CB 1.955 33.861 31.823 0.138 0.000 1.056 132 V HN 0.792 nan 8.190 nan 0.000 0.436 133 R N 0.298 120.915 120.500 0.196 0.000 1.357 133 R HA 0.505 4.845 4.340 0.000 0.000 0.099 133 R C 1.391 177.633 176.300 -0.096 0.000 1.519 133 R CA 0.148 56.309 56.100 0.101 0.000 1.981 133 R CB 0.314 30.696 30.300 0.137 0.000 1.068 133 R HN 0.759 nan 8.270 nan 0.000 0.638 134 R N -0.621 119.818 120.500 -0.102 0.000 2.591 134 R HA 0.111 4.451 4.340 0.000 0.000 0.288 134 R C -0.856 175.408 176.300 -0.060 0.000 0.947 134 R CA 0.382 56.416 56.100 -0.110 0.000 1.085 134 R CB 0.374 30.559 30.300 -0.192 0.000 1.618 134 R HN 0.643 nan 8.270 nan 0.000 0.524 135 D N -0.257 120.126 120.400 -0.027 0.000 4.622 135 D HA -0.276 4.364 4.640 0.000 0.000 0.305 135 D C 0.310 176.552 176.300 -0.097 0.000 2.480 135 D CA 1.483 55.467 54.000 -0.025 0.000 0.989 135 D CB -0.040 40.822 40.800 0.103 0.000 1.157 135 D HN 0.303 nan 8.370 nan 0.000 1.308 136 A N -1.305 121.396 122.820 -0.198 0.000 2.431 136 A HA 0.202 4.522 4.320 0.000 0.000 0.239 136 A C 1.188 178.633 177.584 -0.232 0.000 1.230 136 A CA -0.126 51.770 52.037 -0.235 0.000 0.928 136 A CB -0.161 18.668 19.000 -0.285 0.000 1.006 136 A HN 0.567 nan 8.150 nan 0.000 0.520 137 Y N 1.014 121.286 120.300 -0.046 0.000 2.509 137 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 137 Y C 0.439 176.302 175.900 -0.061 0.000 1.133 137 Y CA 0.510 58.590 58.100 -0.034 0.000 1.283 137 Y CB 0.290 38.747 38.460 -0.005 0.000 1.001 137 Y HN 0.284 nan 8.280 nan 0.000 0.555 138 D N 2.193 122.606 120.400 0.023 0.000 2.767 138 D HA 0.024 4.664 4.640 0.000 0.000 0.231 138 D C 0.284 176.426 176.300 -0.263 0.000 1.105 138 D CA 0.232 54.139 54.000 -0.155 0.000 1.024 138 D CB -0.259 40.445 40.800 -0.159 0.000 1.123 138 D HN 0.421 nan 8.370 nan 0.000 0.470 139 E N 0.690 120.787 120.200 -0.172 0.000 3.830 139 E HA -0.261 4.089 4.350 0.000 0.000 0.323 139 E C 0.895 177.387 176.600 -0.179 0.000 1.598 139 E CA 1.739 58.050 56.400 -0.149 0.000 2.289 139 E CB -0.278 29.342 29.700 -0.133 0.000 1.935 139 E HN 0.404 nan 8.360 nan 0.000 0.400 140 A N -1.102 121.624 122.820 -0.157 0.000 1.845 140 A HA 0.268 4.588 4.320 0.000 0.000 0.188 140 A C 0.413 177.907 177.584 -0.149 0.000 2.173 140 A CA 0.870 52.820 52.037 -0.144 0.000 1.255 140 A CB -0.536 18.404 19.000 -0.100 0.000 0.999 140 A HN 0.536 nan 8.150 nan 0.000 0.634 141 Q N 0.000 119.737 119.800 -0.105 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 141 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481