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 2c50_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N -0.436 115.318 115.700 0.090 0.000 2.815 2 S HA 0.268 4.739 4.470 0.000 0.000 0.307 2 S C -0.648 174.039 174.600 0.144 0.000 0.710 2 S CA 0.274 58.548 58.200 0.123 0.000 0.706 2 S CB -0.231 63.044 63.200 0.125 0.000 0.933 2 S HN 2.024 nan 8.310 nan 0.000 0.561 3 N N 3.141 121.938 118.700 0.161 0.000 2.280 3 N HA 0.150 4.890 4.740 0.000 0.000 0.192 3 N C -0.005 175.688 175.510 0.304 0.000 1.109 3 N CA -0.147 53.008 53.050 0.176 0.000 0.855 3 N CB -0.067 38.491 38.487 0.119 0.000 0.974 3 N HN 0.396 nan 8.380 nan 0.000 0.482 4 F N 3.350 123.362 119.950 0.104 0.000 2.661 4 F HA 0.302 4.829 4.527 0.000 0.000 0.356 4 F C 0.227 176.105 175.800 0.130 0.000 1.244 4 F CA -1.080 56.959 58.000 0.065 0.000 1.290 4 F CB -1.175 37.744 39.000 -0.134 0.000 1.677 4 F HN 0.014 nan 8.300 nan 0.000 0.649 5 T N 0.667 115.564 114.554 0.571 0.000 2.926 5 T HA 0.519 4.869 4.350 0.000 0.000 0.289 5 T C -0.328 174.733 174.700 0.601 0.000 1.054 5 T CA -1.049 61.292 62.100 0.402 0.000 1.015 5 T CB 1.892 70.921 68.868 0.268 0.000 1.167 5 T HN 0.469 nan 8.240 nan 0.000 0.526 6 Q N 0.614 120.628 119.800 0.357 0.000 2.382 6 Q HA 0.619 4.959 4.340 0.000 0.000 0.229 6 Q C -0.852 175.332 176.000 0.306 0.000 1.006 6 Q CA -0.849 55.129 55.803 0.291 0.000 0.916 6 Q CB 0.442 29.242 28.738 0.103 0.000 1.235 6 Q HN 0.800 nan 8.270 nan 0.000 0.512 7 F N -3.240 116.731 119.950 0.035 0.000 2.741 7 F HA 0.527 5.054 4.527 0.000 0.000 0.311 7 F C -1.741 174.016 175.800 -0.071 0.000 1.149 7 F CA -1.566 56.413 58.000 -0.035 0.000 0.930 7 F CB 0.751 39.701 39.000 -0.084 0.000 1.312 7 F HN 0.267 nan 8.300 nan 0.000 0.450 8 V N 3.368 123.345 119.914 0.104 0.000 2.389 8 V HA 0.106 4.226 4.120 0.000 0.000 0.264 8 V C 0.744 176.864 176.094 0.043 0.000 1.049 8 V CA -0.139 62.149 62.300 -0.020 0.000 0.932 8 V CB 0.581 32.406 31.823 0.003 0.000 1.011 8 V HN 0.876 nan 8.190 nan 0.000 0.475 9 L N 6.665 127.804 121.223 -0.140 0.000 2.068 9 L HA 0.181 4.521 4.340 0.000 0.000 0.204 9 L C 0.770 177.609 176.870 -0.053 0.000 1.076 9 L CA 1.857 56.662 54.840 -0.059 0.000 0.753 9 L CB 0.402 42.339 42.059 -0.203 0.000 0.910 9 L HN 0.430 nan 8.230 nan 0.000 0.439 10 V N 0.996 120.829 119.914 -0.134 0.000 2.409 10 V HA 0.333 4.453 4.120 0.000 0.000 0.291 10 V C -1.178 174.870 176.094 -0.077 0.000 1.020 10 V CA -0.861 61.384 62.300 -0.093 0.000 0.848 10 V CB 1.308 33.052 31.823 -0.132 0.000 0.990 10 V HN 0.201 nan 8.190 nan 0.000 0.430 11 D N 3.795 124.172 120.400 -0.038 0.000 2.256 11 D HA 0.366 5.006 4.640 0.000 0.000 0.240 11 D C -0.065 176.221 176.300 -0.023 0.000 1.062 11 D CA -0.307 53.675 54.000 -0.031 0.000 0.832 11 D CB 1.044 41.834 40.800 -0.016 0.000 1.135 11 D HN 0.443 nan 8.370 nan 0.000 0.484 12 N N 3.054 121.738 118.700 -0.026 0.000 2.599 12 N HA 0.272 5.012 4.740 0.000 0.000 0.309 12 N C -0.006 175.495 175.510 -0.016 0.000 1.743 12 N CA -0.306 52.733 53.050 -0.018 0.000 0.918 12 N CB 1.265 39.740 38.487 -0.020 0.000 1.339 12 N HN 0.696 nan 8.380 nan 0.000 0.493 13 G N 0.820 109.611 108.800 -0.014 0.000 2.354 13 G HA2 -0.196 3.764 3.960 0.000 0.000 0.278 13 G HA3 -0.196 3.764 3.960 0.000 0.000 0.278 13 G C 1.057 175.949 174.900 -0.014 0.000 0.953 13 G CA 0.471 45.564 45.100 -0.012 0.000 1.346 13 G HN 0.717 nan 8.290 nan 0.000 0.467 14 G N 0.040 108.829 108.800 -0.017 0.000 2.402 14 G HA2 0.144 4.104 3.960 0.000 0.000 0.300 14 G HA3 0.144 4.104 3.960 0.000 0.000 0.300 14 G C 0.631 175.519 174.900 -0.021 0.000 0.987 14 G CA 1.504 46.592 45.100 -0.019 0.000 0.881 14 G HN 2.775 nan 8.290 nan 0.000 0.512 15 T N -4.606 109.934 114.554 -0.023 0.000 3.355 15 T HA 0.637 4.987 4.350 0.000 0.000 0.324 15 T C 0.805 175.490 174.700 -0.026 0.000 0.932 15 T CA 0.595 62.682 62.100 -0.022 0.000 1.032 15 T CB 1.306 70.165 68.868 -0.015 0.000 1.027 15 T HN 2.008 nan 8.240 nan 0.000 0.456 16 G N 2.175 110.956 108.800 -0.032 0.000 2.137 16 G HA2 -0.177 3.783 3.960 0.000 0.000 0.237 16 G HA3 -0.177 3.783 3.960 0.000 0.000 0.237 16 G C -0.439 174.427 174.900 -0.056 0.000 1.002 16 G CA -0.263 44.815 45.100 -0.036 0.000 0.702 16 G HN 0.847 nan 8.290 nan 0.000 0.515 17 D N 0.234 120.595 120.400 -0.064 0.000 2.343 17 D HA 0.411 5.051 4.640 0.000 0.000 0.255 17 D C 0.668 176.887 176.300 -0.136 0.000 1.187 17 D CA -0.022 53.927 54.000 -0.086 0.000 0.875 17 D CB 1.539 42.299 40.800 -0.066 0.000 1.136 17 D HN 0.098 nan 8.370 nan 0.000 0.469 18 V N 3.453 123.242 119.914 -0.207 0.000 2.370 18 V HA 0.142 4.262 4.120 0.000 0.000 0.257 18 V C 0.835 176.739 176.094 -0.317 0.000 1.064 18 V CA -0.152 61.941 62.300 -0.345 0.000 0.975 18 V CB 0.684 32.103 31.823 -0.673 0.000 1.067 18 V HN 0.538 nan 8.190 nan 0.000 0.485 19 T N 4.826 119.228 114.554 -0.252 0.000 2.867 19 T HA 0.631 4.981 4.350 0.000 0.000 0.282 19 T C -0.736 173.798 174.700 -0.278 0.000 1.000 19 T CA -0.424 61.530 62.100 -0.242 0.000 1.042 19 T CB 1.598 70.379 68.868 -0.146 0.000 0.973 19 T HN 0.325 nan 8.240 nan 0.000 0.465 20 V N 3.547 123.224 119.914 -0.396 0.000 2.604 20 V HA 0.833 4.953 4.120 0.000 0.000 0.305 20 V C 0.020 176.013 176.094 -0.169 0.000 1.043 20 V CA -0.560 61.542 62.300 -0.330 0.000 0.888 20 V CB 1.488 32.992 31.823 -0.530 0.000 0.995 20 V HN 1.244 nan 8.190 nan 0.000 0.429 21 A N 6.987 129.828 122.820 0.036 0.000 2.356 21 A HA 0.972 5.292 4.320 0.000 0.000 0.323 21 A C -2.913 174.742 177.584 0.117 0.000 1.119 21 A CA -2.071 50.036 52.037 0.117 0.000 0.790 21 A CB 1.722 20.725 19.000 0.004 0.000 1.273 21 A HN 0.627 nan 8.150 nan 0.000 0.452 22 P HA 0.075 nan 4.420 nan 0.000 0.266 22 P C 0.506 177.574 177.300 -0.387 0.000 1.195 22 P CA 0.793 63.525 63.100 -0.613 0.000 0.768 22 P CB 0.825 31.881 31.700 -1.074 0.000 0.838 23 S N 0.116 115.622 115.700 -0.324 0.000 2.800 23 S HA 0.249 4.719 4.470 0.000 0.000 0.266 23 S C 0.032 174.579 174.600 -0.087 0.000 1.029 23 S CA -0.243 57.865 58.200 -0.153 0.000 1.302 23 S CB -0.214 62.958 63.200 -0.047 0.000 1.212 23 S HN 0.471 nan 8.310 nan 0.000 0.683 24 N N -0.407 118.255 118.700 -0.063 0.000 3.997 24 N HA 0.327 5.067 4.740 0.000 0.000 0.209 24 N C -2.052 173.583 175.510 0.208 0.000 1.108 24 N CA -0.432 52.654 53.050 0.061 0.000 1.020 24 N CB 0.892 39.419 38.487 0.067 0.000 1.628 24 N HN 0.038 nan 8.380 nan 0.000 0.588 25 F N 1.276 121.274 119.950 0.079 0.000 2.859 25 F HA 0.553 5.080 4.527 0.000 0.000 0.324 25 F C 0.130 175.953 175.800 0.038 0.000 1.158 25 F CA -0.366 57.692 58.000 0.098 0.000 1.147 25 F CB -0.112 38.999 39.000 0.186 0.000 1.137 25 F HN 0.579 nan 8.300 nan 0.000 0.516 26 A N 1.240 124.192 122.820 0.219 0.000 2.520 26 A HA 0.295 4.615 4.320 0.000 0.000 0.245 26 A C 0.903 178.535 177.584 0.080 0.000 1.072 26 A CA 0.530 52.623 52.037 0.093 0.000 0.761 26 A CB -0.204 18.837 19.000 0.068 0.000 1.004 26 A HN 0.499 nan 8.150 nan 0.000 0.499 27 N N 0.935 119.642 118.700 0.011 0.000 2.776 27 N HA -0.198 4.542 4.740 0.000 0.000 0.249 27 N C 0.849 176.368 175.510 0.015 0.000 1.111 27 N CA 1.789 54.841 53.050 0.004 0.000 0.711 27 N CB -1.481 37.022 38.487 0.028 0.000 1.065 27 N HN 2.111 nan 8.380 nan 0.000 0.556 28 G N -1.540 107.239 108.800 -0.034 0.000 2.168 28 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 28 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 28 G C 0.007 175.061 174.900 0.257 0.000 0.997 28 G CA 0.564 45.673 45.100 0.014 0.000 0.708 28 G HN 0.512 nan 8.290 nan 0.000 0.520 29 V N 0.858 120.948 119.914 0.294 0.000 2.313 29 V HA 0.729 4.849 4.120 0.000 0.000 0.278 29 V C 0.754 176.954 176.094 0.176 0.000 1.017 29 V CA -0.549 61.878 62.300 0.211 0.000 0.823 29 V CB 1.164 33.070 31.823 0.138 0.000 1.010 29 V HN 0.978 nan 8.190 nan 0.000 0.443 30 A N 4.413 127.153 122.820 -0.134 0.000 2.440 30 A HA 0.562 4.882 4.320 0.000 0.000 0.251 30 A C 0.094 177.517 177.584 -0.269 0.000 1.089 30 A CA -0.046 51.569 52.037 -0.704 0.000 0.779 30 A CB 0.370 18.487 19.000 -1.473 0.000 1.022 30 A HN 0.853 nan 8.150 nan 0.000 0.492 31 E N 2.268 122.370 120.200 -0.163 0.000 2.266 31 E HA 0.489 4.839 4.350 0.000 0.000 0.268 31 E C -1.650 174.978 176.600 0.047 0.000 0.879 31 E CA -0.568 55.877 56.400 0.076 0.000 0.762 31 E CB 1.281 31.044 29.700 0.106 0.000 1.199 31 E HN 0.754 nan 8.360 nan 0.000 0.422 32 W N 5.187 126.580 121.300 0.155 0.000 2.915 32 W HA 0.525 5.185 4.660 0.000 0.000 0.337 32 W C -0.296 176.245 176.519 0.036 0.000 1.102 32 W CA -0.708 56.696 57.345 0.098 0.000 1.224 32 W CB 1.753 31.271 29.460 0.096 0.000 1.416 32 W HN 0.499 nan 8.180 nan 0.000 0.503 33 I N -0.270 120.425 120.570 0.208 0.000 2.994 33 I HA 0.624 4.794 4.170 0.000 0.000 0.306 33 I C -0.075 176.079 176.117 0.061 0.000 1.195 33 I CA -0.847 60.528 61.300 0.126 0.000 1.001 33 I CB 2.022 40.077 38.000 0.092 0.000 1.244 33 I HN 0.217 nan 8.210 nan 0.000 0.437 34 S N 1.930 117.663 115.700 0.055 0.000 2.669 34 S HA 0.380 4.850 4.470 0.000 0.000 0.270 34 S C 0.166 174.772 174.600 0.011 0.000 1.225 34 S CA -0.683 57.518 58.200 0.002 0.000 0.991 34 S CB 1.299 64.502 63.200 0.005 0.000 0.987 34 S HN 0.633 nan 8.310 nan 0.000 0.552 35 S N 2.837 118.529 115.700 -0.013 0.000 3.024 35 S HA 0.281 4.751 4.470 0.000 0.000 0.316 35 S C -0.184 174.418 174.600 0.003 0.000 1.197 35 S CA -0.389 57.806 58.200 -0.009 0.000 1.097 35 S CB -1.429 61.758 63.200 -0.020 0.000 1.471 35 S HN 0.598 nan 8.310 nan 0.000 0.543 36 N N 0.342 119.049 118.700 0.013 0.000 2.934 36 N HA 0.238 4.978 4.740 0.000 0.000 0.253 36 N C -0.916 174.600 175.510 0.009 0.000 1.466 36 N CA -0.591 52.468 53.050 0.014 0.000 0.858 36 N CB 1.692 40.199 38.487 0.033 0.000 1.459 36 N HN 0.469 nan 8.380 nan 0.000 0.532 37 S N -0.039 115.662 115.700 0.003 0.000 2.562 37 S HA 0.162 4.632 4.470 0.000 0.000 0.281 37 S C 1.149 175.752 174.600 0.004 0.000 1.333 37 S CA -0.216 57.984 58.200 0.000 0.000 1.052 37 S CB 1.532 64.729 63.200 -0.006 0.000 0.884 37 S HN 0.585 nan 8.310 nan 0.000 0.506 38 R N 1.807 122.312 120.500 0.008 0.000 2.261 38 R HA -0.111 4.229 4.340 0.000 0.000 0.236 38 R C 2.198 178.503 176.300 0.008 0.000 1.141 38 R CA 1.649 57.758 56.100 0.014 0.000 1.001 38 R CB -0.718 29.592 30.300 0.017 0.000 0.866 38 R HN 0.892 nan 8.270 nan 0.000 0.468 39 S N -1.613 114.086 115.700 -0.003 0.000 2.501 39 S HA -0.005 4.465 4.470 0.000 0.000 0.220 39 S C 1.291 175.869 174.600 -0.037 0.000 0.997 39 S CA 0.167 58.359 58.200 -0.013 0.000 0.919 39 S CB 0.244 63.437 63.200 -0.011 0.000 0.778 39 S HN 0.421 nan 8.310 nan 0.000 0.523 40 Q N 0.457 120.234 119.800 -0.039 0.000 2.189 40 Q HA 0.492 4.832 4.340 0.000 0.000 0.223 40 Q C 0.265 176.230 176.000 -0.058 0.000 0.828 40 Q CA -0.083 55.678 55.803 -0.070 0.000 0.967 40 Q CB 1.041 29.746 28.738 -0.056 0.000 1.139 40 Q HN 0.622 nan 8.270 nan 0.000 0.497 41 A N 0.472 123.283 122.820 -0.015 0.000 2.351 41 A HA 0.330 4.650 4.320 0.000 0.000 0.257 41 A C -0.907 176.695 177.584 0.031 0.000 1.087 41 A CA -0.190 51.875 52.037 0.047 0.000 0.798 41 A CB 0.152 19.188 19.000 0.059 0.000 1.033 41 A HN 0.173 nan 8.150 nan 0.000 0.488 42 Y N 0.656 120.931 120.300 -0.042 0.000 2.309 42 Y HA 0.421 4.971 4.550 0.000 0.000 0.327 42 Y C 0.736 176.635 175.900 -0.003 0.000 1.172 42 Y CA 0.762 58.837 58.100 -0.041 0.000 1.280 42 Y CB 1.001 39.427 38.460 -0.056 0.000 1.234 42 Y HN 0.663 nan 8.280 nan 0.000 0.512 43 K N 1.923 122.411 120.400 0.147 0.000 2.427 43 K HA 0.766 5.086 4.320 0.000 0.000 0.252 43 K C -2.097 174.613 176.600 0.182 0.000 0.931 43 K CA -0.671 55.711 56.287 0.157 0.000 0.793 43 K CB 1.557 34.130 32.500 0.122 0.000 1.211 43 K HN 0.464 nan 8.250 nan 0.000 0.426 44 V N 2.675 122.741 119.914 0.253 0.000 2.623 44 V HA 0.454 4.574 4.120 0.000 0.000 0.304 44 V C -0.550 175.797 176.094 0.421 0.000 1.054 44 V CA -0.733 61.732 62.300 0.274 0.000 0.882 44 V CB 1.755 33.697 31.823 0.199 0.000 1.002 44 V HN 1.005 nan 8.190 nan 0.000 0.424 45 T N 0.507 115.255 114.554 0.323 0.000 2.907 45 T HA 0.790 5.140 4.350 0.000 0.000 0.292 45 T C -0.826 174.046 174.700 0.287 0.000 1.043 45 T CA -0.786 61.510 62.100 0.326 0.000 1.003 45 T CB 1.885 70.880 68.868 0.211 0.000 1.084 45 T HN 0.967 nan 8.240 nan 0.000 0.483 46 C N 2.267 121.727 119.300 0.267 0.000 2.985 46 C HA 0.904 5.364 4.460 0.000 0.000 0.332 46 C C -1.139 173.927 174.990 0.126 0.000 1.164 46 C CA 0.152 59.295 59.018 0.209 0.000 1.347 46 C CB 0.664 28.570 27.740 0.276 0.000 1.764 46 C HN 1.536 nan 8.230 nan 0.000 0.489 47 S N 3.690 119.453 115.700 0.105 0.000 2.537 47 S HA 0.811 5.281 4.470 0.000 0.000 0.270 47 S C -1.448 173.129 174.600 -0.037 0.000 1.142 47 S CA -0.598 57.634 58.200 0.053 0.000 0.870 47 S CB 1.132 64.370 63.200 0.062 0.000 1.112 47 S HN 1.233 nan 8.310 nan 0.000 0.466 48 V N 1.960 121.794 119.914 -0.134 0.000 2.628 48 V HA 0.819 4.939 4.120 0.000 0.000 0.306 48 V C 0.057 176.032 176.094 -0.197 0.000 1.045 48 V CA -0.760 61.335 62.300 -0.342 0.000 0.905 48 V CB 1.577 33.071 31.823 -0.549 0.000 0.997 48 V HN 1.103 nan 8.190 nan 0.000 0.436 49 R N 2.427 122.816 120.500 -0.186 0.000 2.698 49 R HA 0.507 4.847 4.340 0.000 0.000 0.275 49 R C -0.872 175.370 176.300 -0.097 0.000 1.001 49 R CA -0.790 55.246 56.100 -0.106 0.000 0.896 49 R CB 1.938 32.202 30.300 -0.060 0.000 1.218 49 R HN 0.652 nan 8.270 nan 0.000 0.462 50 Q N 1.835 121.592 119.800 -0.073 0.000 3.181 50 Q HA 0.088 4.428 4.340 0.000 0.000 0.293 50 Q C 0.423 176.399 176.000 -0.039 0.000 1.406 50 Q CA 0.315 56.083 55.803 -0.060 0.000 1.026 50 Q CB 0.300 29.005 28.738 -0.055 0.000 1.630 50 Q HN 0.735 nan 8.270 nan 0.000 0.553 51 S N -0.277 115.404 115.700 -0.032 0.000 2.461 51 S HA -0.155 4.315 4.470 0.000 0.000 0.246 51 S C 0.861 175.457 174.600 -0.007 0.000 1.007 51 S CA 0.904 59.095 58.200 -0.014 0.000 0.976 51 S CB -0.165 63.033 63.200 -0.003 0.000 0.763 51 S HN 0.537 nan 8.310 nan 0.000 0.508 52 S N -1.639 114.055 115.700 -0.011 0.000 2.703 52 S HA 0.715 5.185 4.470 0.000 0.000 0.273 52 S C 0.721 175.314 174.600 -0.012 0.000 1.178 52 S CA -0.118 58.080 58.200 -0.004 0.000 0.838 52 S CB 0.515 63.720 63.200 0.010 0.000 1.178 52 S HN 0.620 nan 8.310 nan 0.000 0.494 53 A N 0.552 123.371 122.820 -0.003 0.000 1.933 53 A HA 0.077 4.397 4.320 0.000 0.000 0.218 53 A C 1.560 179.127 177.584 -0.029 0.000 1.175 53 A CA 1.503 53.535 52.037 -0.009 0.000 0.628 53 A CB -0.680 18.326 19.000 0.010 0.000 0.814 53 A HN 0.778 nan 8.150 nan 0.000 0.444 54 Q N -0.639 119.155 119.800 -0.010 0.000 2.157 54 Q HA 0.279 4.619 4.340 0.000 0.000 0.229 54 Q C -1.032 174.946 176.000 -0.037 0.000 0.827 54 Q CA -0.179 55.598 55.803 -0.044 0.000 1.055 54 Q CB 0.240 29.035 28.738 0.096 0.000 1.157 54 Q HN 0.669 nan 8.270 nan 0.000 0.482 55 N N 0.583 119.267 118.700 -0.027 0.000 2.284 55 N HA 0.496 5.236 4.740 0.000 0.000 0.289 55 N C -1.280 174.218 175.510 -0.021 0.000 1.179 55 N CA -0.732 52.315 53.050 -0.007 0.000 0.774 55 N CB 1.900 40.399 38.487 0.019 0.000 1.548 55 N HN -0.084 nan 8.380 nan 0.000 0.473 56 R N 1.097 121.596 120.500 -0.003 0.000 2.686 56 R HA 0.433 4.773 4.340 0.000 0.000 0.286 56 R C -1.129 175.180 176.300 0.016 0.000 0.969 56 R CA -0.799 55.285 56.100 -0.027 0.000 0.898 56 R CB 2.374 32.654 30.300 -0.034 0.000 1.183 56 R HN 0.363 nan 8.270 nan 0.000 0.456 57 K N 2.841 123.220 120.400 -0.035 0.000 2.545 57 K HA 0.295 4.615 4.320 0.000 0.000 0.252 57 K C -1.500 175.094 176.600 -0.010 0.000 0.948 57 K CA -0.568 55.739 56.287 0.034 0.000 0.827 57 K CB 1.019 33.534 32.500 0.026 0.000 1.128 57 K HN 0.428 nan 8.250 nan 0.000 0.429 58 Y N 1.327 121.635 120.300 0.013 0.000 2.308 58 Y HA 0.255 4.805 4.550 0.000 0.000 0.329 58 Y C 0.246 176.161 175.900 0.024 0.000 1.111 58 Y CA -0.144 57.967 58.100 0.018 0.000 1.179 58 Y CB 2.091 40.557 38.460 0.010 0.000 1.201 58 Y HN 0.383 nan 8.280 nan 0.000 0.483 59 T N 5.442 120.092 114.554 0.160 0.000 2.892 59 T HA 0.569 4.919 4.350 0.000 0.000 0.311 59 T C -0.494 174.284 174.700 0.129 0.000 1.033 59 T CA -0.483 61.688 62.100 0.118 0.000 0.991 59 T CB 0.008 68.924 68.868 0.079 0.000 0.981 59 T HN 0.344 nan 8.240 nan 0.000 0.457 60 I N 2.994 123.636 120.570 0.120 0.000 2.441 60 I HA 0.543 4.713 4.170 0.000 0.000 0.295 60 I C -0.039 176.142 176.117 0.107 0.000 0.994 60 I CA -0.853 60.516 61.300 0.114 0.000 1.144 60 I CB 1.830 39.878 38.000 0.080 0.000 1.314 60 I HN 0.264 nan 8.210 nan 0.000 0.445 61 K N 4.820 125.296 120.400 0.127 0.000 2.468 61 K HA 0.767 5.087 4.320 0.000 0.000 0.252 61 K C -1.593 175.094 176.600 0.146 0.000 0.932 61 K CA -0.756 55.614 56.287 0.138 0.000 0.794 61 K CB 3.164 35.756 32.500 0.153 0.000 1.241 61 K HN 0.241 nan 8.250 nan 0.000 0.428 62 V N 1.845 121.841 119.914 0.137 0.000 2.735 62 V HA 0.351 4.471 4.120 0.000 0.000 0.310 62 V C -0.861 175.282 176.094 0.083 0.000 1.061 62 V CA -0.850 61.520 62.300 0.118 0.000 0.913 62 V CB 2.035 33.918 31.823 0.100 0.000 1.005 62 V HN 0.736 nan 8.190 nan 0.000 0.428 63 E N 2.446 122.662 120.200 0.027 0.000 2.182 63 E HA 0.521 4.871 4.350 0.000 0.000 0.258 63 E C -1.477 174.998 176.600 -0.209 0.000 0.879 63 E CA -0.477 55.831 56.400 -0.153 0.000 0.754 63 E CB 2.415 32.032 29.700 -0.138 0.000 1.162 63 E HN 0.438 nan 8.360 nan 0.000 0.419 64 V N 5.869 125.622 119.914 -0.268 0.000 2.350 64 V HA 0.339 4.459 4.120 0.000 0.000 0.276 64 V C -2.044 173.770 176.094 -0.467 0.000 1.028 64 V CA -1.618 60.457 62.300 -0.375 0.000 0.860 64 V CB 1.085 32.837 31.823 -0.119 0.000 0.990 64 V HN 0.547 nan 8.190 nan 0.000 0.453 65 P HA 0.406 nan 4.420 nan 0.000 0.293 65 P C -1.273 175.638 177.300 -0.647 0.000 1.291 65 P CA -1.025 61.728 63.100 -0.577 0.000 0.867 65 P CB 2.059 33.461 31.700 -0.495 0.000 1.074 66 K N 3.188 123.089 120.400 -0.831 0.000 2.300 66 K HA 0.268 4.588 4.320 0.000 0.000 0.264 66 K C -0.348 175.901 176.600 -0.584 0.000 1.083 66 K CA -0.810 54.903 56.287 -0.957 0.000 0.958 66 K CB -0.735 30.555 32.500 -2.016 0.000 1.318 66 K HN 0.319 nan 8.250 nan 0.000 0.448 67 V N 1.888 121.583 119.914 -0.364 0.000 2.655 67 V HA 0.716 4.836 4.120 0.000 0.000 0.300 67 V C 0.161 176.147 176.094 -0.180 0.000 1.044 67 V CA -0.090 62.074 62.300 -0.227 0.000 1.095 67 V CB 0.365 32.104 31.823 -0.140 0.000 0.952 67 V HN 0.764 nan 8.190 nan 0.000 0.485 68 A N 3.484 126.222 122.820 -0.137 0.000 2.583 68 A HA 0.856 5.176 4.320 0.000 0.000 0.289 68 A C -0.247 177.300 177.584 -0.061 0.000 1.151 68 A CA -0.606 51.375 52.037 -0.093 0.000 0.695 68 A CB 1.823 20.767 19.000 -0.093 0.000 1.290 68 A HN 0.908 nan 8.150 nan 0.000 0.419 69 T N 1.595 116.125 114.554 -0.041 0.000 2.912 69 T HA 0.457 4.807 4.350 0.000 0.000 0.326 69 T C -0.214 174.474 174.700 -0.019 0.000 1.080 69 T CA -0.094 61.989 62.100 -0.028 0.000 1.000 69 T CB 0.796 69.651 68.868 -0.022 0.000 1.008 69 T HN 0.673 nan 8.240 nan 0.000 0.473 70 Q N 1.738 121.528 119.800 -0.016 0.000 2.256 70 Q HA 0.478 4.818 4.340 0.000 0.000 0.232 70 Q C -0.617 175.381 176.000 -0.005 0.000 0.965 70 Q CA -0.392 55.406 55.803 -0.008 0.000 0.908 70 Q CB 0.823 29.557 28.738 -0.005 0.000 1.209 70 Q HN 0.460 nan 8.270 nan 0.000 0.489 71 T N 2.077 116.631 114.554 -0.001 0.000 3.241 71 T HA 0.325 4.675 4.350 0.000 0.000 0.387 71 T C -1.135 173.567 174.700 0.002 0.000 1.451 71 T CA -0.432 61.668 62.100 0.000 0.000 1.363 71 T CB 0.339 69.208 68.868 0.001 0.000 1.074 71 T HN 0.339 nan 8.240 nan 0.000 0.598 72 V N 1.661 121.576 119.914 0.002 0.000 2.432 72 V HA 0.585 4.705 4.120 0.000 0.000 0.275 72 V C 1.372 177.468 176.094 0.003 0.000 1.043 72 V CA -0.246 62.057 62.300 0.004 0.000 0.925 72 V CB 0.774 32.600 31.823 0.004 0.000 0.985 72 V HN 1.011 nan 8.190 nan 0.000 0.466 73 G N 3.764 112.566 108.800 0.004 0.000 2.283 73 G HA2 0.010 3.970 3.960 0.000 0.000 0.280 73 G HA3 0.010 3.970 3.960 0.000 0.000 0.280 73 G C 1.105 176.006 174.900 0.002 0.000 1.029 73 G CA 0.486 45.588 45.100 0.003 0.000 0.840 73 G HN 2.315 nan 8.290 nan 0.000 0.505 74 G N -3.243 105.558 108.800 0.002 0.000 2.166 74 G HA2 -0.011 3.949 3.960 0.000 0.000 0.260 74 G HA3 -0.011 3.949 3.960 0.000 0.000 0.260 74 G C 0.357 175.258 174.900 0.001 0.000 0.986 74 G CA 0.799 45.900 45.100 0.002 0.000 0.683 74 G HN 1.705 nan 8.290 nan 0.000 0.527 75 V N -0.182 119.733 119.914 0.001 0.000 2.769 75 V HA 0.518 4.638 4.120 0.000 0.000 0.312 75 V C 0.198 176.291 176.094 -0.002 0.000 1.061 75 V CA -1.000 61.299 62.300 -0.001 0.000 0.931 75 V CB 2.023 33.846 31.823 -0.000 0.000 1.010 75 V HN 0.323 nan 8.190 nan 0.000 0.433 76 E N 3.576 123.775 120.200 -0.003 0.000 2.167 76 E HA 0.557 4.907 4.350 0.000 0.000 0.284 76 E C -1.292 175.304 176.600 -0.006 0.000 1.016 76 E CA -0.217 56.180 56.400 -0.005 0.000 0.817 76 E CB 1.182 30.878 29.700 -0.006 0.000 1.080 76 E HN 0.429 nan 8.360 nan 0.000 0.397 77 L N 5.576 126.794 121.223 -0.008 0.000 2.365 77 L HA 0.467 4.807 4.340 0.000 0.000 0.273 77 L C -2.247 174.614 176.870 -0.014 0.000 1.000 77 L CA -2.428 52.407 54.840 -0.009 0.000 0.819 77 L CB 1.952 44.008 42.059 -0.006 0.000 1.284 77 L HN 0.365 nan 8.230 nan 0.000 0.418 78 P HA 0.184 nan 4.420 nan 0.000 0.276 78 P C -0.791 176.491 177.300 -0.029 0.000 1.243 78 P CA 0.041 63.127 63.100 -0.025 0.000 0.768 78 P CB 2.365 34.053 31.700 -0.021 0.000 0.856 79 V N 2.631 122.519 119.914 -0.042 0.000 3.076 79 V HA 0.819 4.939 4.120 0.000 0.000 0.311 79 V C -1.481 174.562 176.094 -0.085 0.000 1.346 79 V CA -1.063 61.209 62.300 -0.048 0.000 1.056 79 V CB 2.241 34.045 31.823 -0.031 0.000 1.093 79 V HN 0.610 nan 8.190 nan 0.000 0.468 80 A N 0.576 123.341 122.820 -0.092 0.000 2.311 80 A HA 0.806 5.126 4.320 0.000 0.000 0.306 80 A C 0.732 178.232 177.584 -0.140 0.000 1.189 80 A CA 0.210 52.151 52.037 -0.160 0.000 0.791 80 A CB 1.266 20.169 19.000 -0.161 0.000 1.172 80 A HN 1.785 nan 8.150 nan 0.000 0.481 81 A N 3.102 125.786 122.820 -0.227 0.000 1.908 81 A HA 0.194 4.514 4.320 0.000 0.000 0.218 81 A C 0.847 178.450 177.584 0.031 0.000 1.181 81 A CA 1.746 53.705 52.037 -0.130 0.000 0.627 81 A CB -0.366 18.503 19.000 -0.217 0.000 0.818 81 A HN 1.492 nan 8.150 nan 0.000 0.445 82 W N -3.815 117.463 121.300 -0.037 0.000 2.982 82 W HA 0.714 5.374 4.660 0.000 0.000 0.344 82 W C -1.167 175.298 176.519 -0.090 0.000 1.215 82 W CA -1.173 56.152 57.345 -0.032 0.000 1.182 82 W CB 0.411 29.863 29.460 -0.014 0.000 1.437 82 W HN -0.087 nan 8.180 nan 0.000 0.570 83 R N 0.958 121.647 120.500 0.314 0.000 2.744 83 R HA 0.555 4.895 4.340 0.000 0.000 0.279 83 R C -0.887 175.418 176.300 0.008 0.000 0.977 83 R CA -0.776 55.311 56.100 -0.021 0.000 0.906 83 R CB 2.576 32.660 30.300 -0.360 0.000 1.197 83 R HN 0.416 nan 8.270 nan 0.000 0.463 84 S N 1.611 117.240 115.700 -0.119 0.000 2.454 84 S HA 0.550 5.020 4.470 0.000 0.000 0.306 84 S C -1.479 172.966 174.600 -0.260 0.000 1.100 84 S CA -0.483 57.702 58.200 -0.026 0.000 1.087 84 S CB 0.476 63.751 63.200 0.125 0.000 1.019 84 S HN 0.398 nan 8.310 nan 0.000 0.480 85 Y N 3.350 123.695 120.300 0.075 0.000 2.364 85 Y HA 0.610 5.160 4.550 0.000 0.000 0.340 85 Y C -0.263 175.669 175.900 0.053 0.000 0.975 85 Y CA -1.039 57.097 58.100 0.061 0.000 1.089 85 Y CB 1.437 39.929 38.460 0.053 0.000 1.192 85 Y HN 0.532 nan 8.280 nan 0.000 0.454 86 L N 3.654 124.993 121.223 0.194 0.000 2.313 86 L HA 0.578 4.918 4.340 0.000 0.000 0.283 86 L C -1.323 175.626 176.870 0.132 0.000 1.013 86 L CA -0.639 54.280 54.840 0.132 0.000 0.816 86 L CB 1.176 43.291 42.059 0.094 0.000 1.236 86 L HN 0.654 nan 8.230 nan 0.000 0.419 87 N N 5.461 124.223 118.700 0.103 0.000 2.573 87 N HA 0.597 5.337 4.740 0.000 0.000 0.262 87 N C -1.131 174.418 175.510 0.065 0.000 1.029 87 N CA -0.370 52.732 53.050 0.086 0.000 0.882 87 N CB 1.083 39.612 38.487 0.071 0.000 1.204 87 N HN 0.693 nan 8.380 nan 0.000 0.519 88 M N -0.155 119.484 119.600 0.065 0.000 2.383 88 M HA 0.615 5.095 4.480 0.000 0.000 0.325 88 M C -1.110 175.227 176.300 0.062 0.000 1.092 88 M CA -0.552 54.779 55.300 0.052 0.000 0.961 88 M CB 2.199 34.821 32.600 0.037 0.000 1.672 88 M HN 0.078 nan 8.290 nan 0.000 0.438 89 E N 3.186 123.419 120.200 0.056 0.000 2.199 89 E HA 0.584 4.934 4.350 0.000 0.000 0.265 89 E C -1.788 174.852 176.600 0.067 0.000 0.882 89 E CA -0.958 55.484 56.400 0.069 0.000 0.759 89 E CB 3.055 32.789 29.700 0.056 0.000 1.148 89 E HN 0.661 nan 8.360 nan 0.000 0.412 90 L N 2.328 123.610 121.223 0.100 0.000 2.342 90 L HA 0.359 4.699 4.340 0.000 0.000 0.276 90 L C -0.956 175.992 176.870 0.130 0.000 0.997 90 L CA -0.112 54.780 54.840 0.086 0.000 0.838 90 L CB 1.817 43.899 42.059 0.038 0.000 1.224 90 L HN 0.349 nan 8.230 nan 0.000 0.416 91 T N 6.796 121.403 114.554 0.089 0.000 2.743 91 T HA 0.602 4.952 4.350 0.000 0.000 0.292 91 T C -0.067 174.684 174.700 0.085 0.000 0.972 91 T CA 0.045 62.198 62.100 0.088 0.000 0.967 91 T CB 0.293 69.198 68.868 0.061 0.000 0.926 91 T HN 0.417 nan 8.240 nan 0.000 0.459 92 I N 6.470 127.103 120.570 0.105 0.000 2.406 92 I HA 0.350 4.520 4.170 0.000 0.000 0.290 92 I C -2.079 174.082 176.117 0.074 0.000 0.999 92 I CA -2.808 58.547 61.300 0.092 0.000 1.124 92 I CB 2.418 40.489 38.000 0.118 0.000 1.289 92 I HN 0.339 nan 8.210 nan 0.000 0.441 93 P HA 0.091 nan 4.420 nan 0.000 0.271 93 P C 0.933 178.233 177.300 0.001 0.000 1.218 93 P CA -0.106 63.051 63.100 0.094 0.000 0.780 93 P CB 0.947 32.778 31.700 0.219 0.000 0.901 94 I N -2.027 118.428 120.570 -0.192 0.000 2.850 94 I HA -0.153 4.017 4.170 0.000 0.000 0.266 94 I C 0.940 176.832 176.117 -0.375 0.000 1.257 94 I CA 1.231 62.337 61.300 -0.324 0.000 1.465 94 I CB -0.961 36.761 38.000 -0.464 0.000 1.091 94 I HN -0.004 nan 8.210 nan 0.000 0.467 95 F N 2.312 122.273 119.950 0.019 0.000 2.811 95 F HA 0.397 4.924 4.527 0.000 0.000 0.301 95 F C 1.734 177.543 175.800 0.015 0.000 1.151 95 F CA -0.098 57.911 58.000 0.015 0.000 1.412 95 F CB -0.501 38.506 39.000 0.012 0.000 1.113 95 F HN 0.022 nan 8.300 nan 0.000 0.579 96 A N 1.104 124.003 122.820 0.132 0.000 2.404 96 A HA 0.418 4.738 4.320 0.000 0.000 0.273 96 A C 0.788 178.408 177.584 0.060 0.000 1.144 96 A CA -0.191 51.901 52.037 0.092 0.000 0.806 96 A CB -0.377 18.665 19.000 0.070 0.000 1.080 96 A HN 0.293 nan 8.150 nan 0.000 0.509 97 T N 0.901 115.488 114.554 0.055 0.000 2.732 97 T HA 0.144 4.494 4.350 0.000 0.000 0.287 97 T C 1.018 175.734 174.700 0.027 0.000 0.993 97 T CA -0.094 62.030 62.100 0.039 0.000 0.966 97 T CB 0.277 69.167 68.868 0.037 0.000 1.047 97 T HN 0.483 nan 8.240 nan 0.000 0.527 98 N N 0.666 119.378 118.700 0.020 0.000 2.166 98 N HA -0.089 4.652 4.740 0.000 0.000 0.186 98 N C 2.210 177.723 175.510 0.006 0.000 1.019 98 N CA 1.615 54.673 53.050 0.012 0.000 0.856 98 N CB -0.675 37.818 38.487 0.011 0.000 0.993 98 N HN 0.798 nan 8.380 nan 0.000 0.426 99 S N -0.185 115.520 115.700 0.008 0.000 2.447 99 S HA -0.033 4.437 4.470 0.000 0.000 0.233 99 S C 1.293 175.895 174.600 0.003 0.000 1.006 99 S CA 0.794 58.996 58.200 0.004 0.000 0.957 99 S CB -0.064 63.139 63.200 0.006 0.000 0.773 99 S HN 0.129 nan 8.310 nan 0.000 0.507 100 D N 1.258 121.664 120.400 0.010 0.000 2.149 100 D HA 0.041 4.681 4.640 0.000 0.000 0.201 100 D C 1.897 178.198 176.300 0.001 0.000 0.972 100 D CA 0.844 54.851 54.000 0.012 0.000 0.835 100 D CB -0.511 40.306 40.800 0.028 0.000 0.966 100 D HN 0.442 nan 8.370 nan 0.000 0.476 101 C N 0.728 120.026 119.300 -0.002 0.000 2.450 101 C HA -0.007 4.453 4.460 0.000 0.000 0.279 101 C C 2.510 177.477 174.990 -0.039 0.000 1.335 101 C CA 0.141 59.145 59.018 -0.023 0.000 1.749 101 C CB -0.648 27.080 27.740 -0.020 0.000 1.963 101 C HN 0.380 nan 8.230 nan 0.000 0.501 102 E N 0.346 120.529 120.200 -0.028 0.000 2.204 102 E HA -0.174 4.176 4.350 0.000 0.000 0.194 102 E C 1.902 178.482 176.600 -0.033 0.000 0.989 102 E CA 0.690 57.070 56.400 -0.033 0.000 0.824 102 E CB -0.104 29.582 29.700 -0.023 0.000 0.756 102 E HN 0.424 nan 8.360 nan 0.000 0.477 103 L N 0.534 121.743 121.223 -0.024 0.000 2.156 103 L HA -0.098 4.242 4.340 0.000 0.000 0.208 103 L C 1.833 178.687 176.870 -0.028 0.000 1.095 103 L CA 1.351 56.179 54.840 -0.021 0.000 0.770 103 L CB -0.067 41.985 42.059 -0.012 0.000 0.914 103 L HN 0.156 nan 8.230 nan 0.000 0.439 104 I N -2.264 118.285 120.570 -0.036 0.000 2.286 104 I HA -0.211 3.959 4.170 0.000 0.000 0.245 104 I C 2.230 178.310 176.117 -0.062 0.000 1.104 104 I CA 0.637 61.909 61.300 -0.046 0.000 1.397 104 I CB -0.295 37.672 38.000 -0.055 0.000 1.072 104 I HN -0.022 nan 8.210 nan 0.000 0.417 105 V N 1.093 120.963 119.914 -0.073 0.000 2.343 105 V HA -0.264 3.856 4.120 0.000 0.000 0.247 105 V C 2.399 178.455 176.094 -0.064 0.000 1.051 105 V CA 1.801 64.051 62.300 -0.083 0.000 1.036 105 V CB -0.671 31.097 31.823 -0.092 0.000 0.654 105 V HN 0.377 nan 8.190 nan 0.000 0.451 106 K N 0.216 120.587 120.400 -0.049 0.000 2.097 106 K HA -0.091 4.229 4.320 0.000 0.000 0.206 106 K C 2.300 178.879 176.600 -0.035 0.000 1.049 106 K CA 1.359 57.622 56.287 -0.040 0.000 0.933 106 K CB -0.380 32.102 32.500 -0.031 0.000 0.717 106 K HN 0.478 nan 8.250 nan 0.000 0.442 107 A N 1.308 124.108 122.820 -0.034 0.000 1.902 107 A HA -0.153 4.167 4.320 0.000 0.000 0.217 107 A C 2.106 179.671 177.584 -0.031 0.000 1.181 107 A CA 1.434 53.455 52.037 -0.028 0.000 0.623 107 A CB -0.427 18.558 19.000 -0.025 0.000 0.818 107 A HN 0.178 nan 8.150 nan 0.000 0.443 108 M N -0.890 118.686 119.600 -0.040 0.000 2.296 108 M HA -0.192 4.288 4.480 0.000 0.000 0.265 108 M C 2.317 178.593 176.300 -0.040 0.000 1.064 108 M CA 1.379 56.654 55.300 -0.041 0.000 1.109 108 M CB -0.363 32.203 32.600 -0.057 0.000 1.396 108 M HN 0.525 nan 8.290 nan 0.000 0.430 109 Q N -0.422 119.352 119.800 -0.043 0.000 2.096 109 Q HA -0.024 4.316 4.340 0.000 0.000 0.197 109 Q C 2.266 178.249 176.000 -0.029 0.000 0.964 109 Q CA 1.285 57.065 55.803 -0.039 0.000 0.838 109 Q CB -0.275 28.437 28.738 -0.043 0.000 0.906 109 Q HN 0.636 nan 8.270 nan 0.000 0.444 110 G N 1.317 110.101 108.800 -0.027 0.000 2.408 110 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 110 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 110 G C 1.432 176.321 174.900 -0.019 0.000 1.150 110 G CA 0.454 45.540 45.100 -0.022 0.000 0.776 110 G HN 0.241 nan 8.290 nan 0.000 0.542 111 L N 0.044 121.255 121.223 -0.020 0.000 2.079 111 L HA 0.066 4.406 4.340 0.000 0.000 0.210 111 L C 2.141 179.003 176.870 -0.014 0.000 1.081 111 L CA 1.565 56.395 54.840 -0.016 0.000 0.752 111 L CB -0.088 41.962 42.059 -0.016 0.000 0.896 111 L HN 0.195 nan 8.230 nan 0.000 0.433 112 L N -0.907 120.307 121.223 -0.015 0.000 2.667 112 L HA 0.147 4.487 4.340 0.000 0.000 0.232 112 L C 0.854 177.717 176.870 -0.011 0.000 1.138 112 L CA -0.262 54.572 54.840 -0.010 0.000 0.921 112 L CB -0.308 41.745 42.059 -0.010 0.000 1.180 112 L HN 0.088 nan 8.230 nan 0.000 0.487 113 K N 1.301 121.693 120.400 -0.014 0.000 2.436 113 K HA -0.012 4.308 4.320 0.000 0.000 0.275 113 K C -0.191 176.402 176.600 -0.010 0.000 0.999 113 K CA -0.388 55.891 56.287 -0.013 0.000 0.980 113 K CB 0.552 33.043 32.500 -0.015 0.000 0.919 113 K HN -0.037 nan 8.250 nan 0.000 0.484 114 D N 2.369 122.764 120.400 -0.008 0.000 2.525 114 D HA 0.003 4.643 4.640 0.000 0.000 0.235 114 D C 1.081 177.376 176.300 -0.009 0.000 1.137 114 D CA 1.843 55.839 54.000 -0.006 0.000 0.868 114 D CB 0.845 41.642 40.800 -0.004 0.000 1.180 114 D HN 0.869 nan 8.370 nan 0.000 0.465 115 G N 2.696 111.491 108.800 -0.010 0.000 2.241 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 115 G C 0.607 175.496 174.900 -0.020 0.000 0.998 115 G CA -0.230 44.862 45.100 -0.014 0.000 0.621 115 G HN 0.518 nan 8.290 nan 0.000 0.519 116 N N 1.622 120.311 118.700 -0.018 0.000 2.467 116 N HA 0.388 5.128 4.740 0.000 0.000 0.262 116 N C -0.939 174.555 175.510 -0.027 0.000 1.234 116 N CA -1.046 51.991 53.050 -0.023 0.000 0.952 116 N CB 0.826 39.301 38.487 -0.019 0.000 1.158 116 N HN 0.031 nan 8.380 nan 0.000 0.463 117 P HA -0.182 nan 4.420 nan 0.000 0.212 117 P C 1.457 178.738 177.300 -0.032 0.000 1.174 117 P CA 1.403 64.476 63.100 -0.045 0.000 0.934 117 P CB 0.183 31.855 31.700 -0.047 0.000 0.791 118 I N -0.294 120.264 120.570 -0.020 0.000 2.118 118 I HA -0.196 3.974 4.170 0.000 0.000 0.241 118 I C -0.429 175.687 176.117 -0.001 0.000 1.070 118 I CA 2.135 63.430 61.300 -0.008 0.000 1.327 118 I CB -2.024 35.973 38.000 -0.004 0.000 1.034 118 I HN 0.137 nan 8.210 nan 0.000 0.405 119 P HA -0.056 nan 4.420 nan 0.000 0.223 119 P C 1.507 178.810 177.300 0.005 0.000 1.151 119 P CA 1.269 64.371 63.100 0.004 0.000 0.787 119 P CB 0.060 31.761 31.700 0.002 0.000 0.788 120 S N 0.420 116.118 115.700 -0.003 0.000 2.371 120 S HA -0.007 4.463 4.470 0.000 0.000 0.224 120 S C 2.235 176.840 174.600 0.008 0.000 1.029 120 S CA 1.159 59.357 58.200 -0.003 0.000 0.978 120 S CB -0.839 62.348 63.200 -0.021 0.000 0.833 120 S HN 0.183 nan 8.310 nan 0.000 0.466 121 A N 1.866 124.690 122.820 0.007 0.000 1.858 121 A HA -0.024 4.296 4.320 0.000 0.000 0.216 121 A C 2.067 179.672 177.584 0.034 0.000 1.190 121 A CA 1.167 53.221 52.037 0.030 0.000 0.617 121 A CB -0.812 18.205 19.000 0.028 0.000 0.827 121 A HN 0.449 nan 8.150 nan 0.000 0.443 122 I N -0.105 120.480 120.570 0.025 0.000 2.151 122 I HA -0.327 3.843 4.170 0.000 0.000 0.243 122 I C 2.885 179.018 176.117 0.028 0.000 1.080 122 I CA 1.324 62.640 61.300 0.026 0.000 1.339 122 I CB -0.392 37.623 38.000 0.025 0.000 1.039 122 I HN 0.369 nan 8.210 nan 0.000 0.409 123 A N 0.307 123.144 122.820 0.027 0.000 2.121 123 A HA 0.079 4.399 4.320 0.000 0.000 0.218 123 A C 2.137 179.740 177.584 0.031 0.000 1.154 123 A CA 1.528 53.583 52.037 0.030 0.000 0.679 123 A CB -0.444 18.572 19.000 0.026 0.000 0.795 123 A HN 0.458 nan 8.150 nan 0.000 0.458 124 A N -1.205 121.636 122.820 0.034 0.000 2.465 124 A HA 0.329 4.649 4.320 0.000 0.000 0.255 124 A C 0.617 178.224 177.584 0.039 0.000 1.274 124 A CA 0.033 52.094 52.037 0.040 0.000 0.920 124 A CB -0.297 18.735 19.000 0.053 0.000 1.033 124 A HN 0.391 nan 8.150 nan 0.000 0.516 125 N N 0.522 119.240 118.700 0.030 0.000 2.740 125 N HA -0.158 4.582 4.740 0.000 0.000 0.248 125 N C 0.093 175.620 175.510 0.029 0.000 1.062 125 N CA 1.237 54.298 53.050 0.018 0.000 0.704 125 N CB -1.175 37.315 38.487 0.005 0.000 0.968 125 N HN 0.891 nan 8.380 nan 0.000 0.547 126 S N -2.328 113.405 115.700 0.054 0.000 2.806 126 S HA 0.887 5.357 4.470 0.000 0.000 0.306 126 S C 0.380 175.040 174.600 0.100 0.000 1.167 126 S CA -0.076 58.174 58.200 0.083 0.000 0.847 126 S CB 2.421 65.717 63.200 0.160 0.000 1.216 126 S HN 0.222 nan 8.310 nan 0.000 0.532 127 G N -0.370 108.519 108.800 0.148 0.000 2.753 127 G HA2 0.615 4.575 3.960 0.000 0.000 0.285 127 G HA3 0.615 4.575 3.960 0.000 0.000 0.285 127 G C -0.842 174.194 174.900 0.225 0.000 1.344 127 G CA -0.922 44.264 45.100 0.143 0.000 1.050 127 G HN 0.613 nan 8.290 nan 0.000 0.532 128 I N 0.975 121.632 120.570 0.145 0.000 2.342 128 I HA 0.409 4.579 4.170 0.000 0.000 0.291 128 I C -0.294 175.919 176.117 0.161 0.000 1.010 128 I CA -0.445 60.896 61.300 0.069 0.000 1.308 128 I CB 0.114 38.124 38.000 0.017 0.000 1.400 128 I HN 0.631 nan 8.210 nan 0.000 0.488 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758