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 2bq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 S N 0.088 115.836 115.700 0.080 0.000 2.711 2 S HA -0.019 4.451 4.470 0.000 0.000 0.856 2 S C -0.162 174.516 174.600 0.130 0.000 0.760 2 S CA 0.896 59.164 58.200 0.113 0.000 1.585 2 S CB -1.312 61.958 63.200 0.116 0.000 1.138 2 S HN 1.692 nan 8.310 nan 0.000 0.365 3 N N 3.494 122.275 118.700 0.135 0.000 2.412 3 N HA 0.119 4.859 4.740 0.000 0.000 0.184 3 N C 0.304 175.978 175.510 0.273 0.000 1.101 3 N CA 0.063 53.198 53.050 0.143 0.000 0.881 3 N CB -0.125 38.408 38.487 0.078 0.000 0.969 3 N HN 0.458 nan 8.380 nan 0.000 0.459 4 F N 3.372 123.376 119.950 0.090 0.000 2.677 4 F HA 0.206 4.733 4.527 -0.000 0.000 0.358 4 F C 0.421 176.302 175.800 0.135 0.000 1.266 4 F CA -0.947 57.093 58.000 0.067 0.000 1.262 4 F CB -1.344 37.574 39.000 -0.137 0.000 1.684 4 F HN 0.000 nan 8.300 nan 0.000 0.671 5 T N 0.420 115.321 114.554 0.579 0.000 2.942 5 T HA 0.558 4.908 4.350 0.000 0.000 0.289 5 T C -0.384 174.696 174.700 0.634 0.000 1.044 5 T CA -1.062 61.287 62.100 0.414 0.000 1.023 5 T CB 1.878 70.905 68.868 0.266 0.000 1.123 5 T HN 0.437 nan 8.240 nan 0.000 0.512 6 Q N 0.807 120.852 119.800 0.409 0.000 2.306 6 Q HA 0.635 4.975 4.340 0.000 0.000 0.241 6 Q C -0.844 175.371 176.000 0.359 0.000 0.948 6 Q CA -0.870 55.170 55.803 0.394 0.000 0.886 6 Q CB 0.550 29.389 28.738 0.168 0.000 1.227 6 Q HN 0.764 nan 8.270 nan 0.000 0.457 7 F N -1.858 118.113 119.950 0.035 0.000 2.715 7 F HA 0.612 5.139 4.527 -0.000 0.000 0.318 7 F C -1.509 174.248 175.800 -0.072 0.000 1.141 7 F CA -1.729 56.246 58.000 -0.043 0.000 0.950 7 F CB 0.903 39.837 39.000 -0.110 0.000 1.374 7 F HN 0.420 nan 8.300 nan 0.000 0.477 8 V N 3.673 123.613 119.914 0.043 0.000 2.385 8 V HA 0.277 4.397 4.120 0.000 0.000 0.269 8 V C 0.171 176.235 176.094 -0.049 0.000 1.043 8 V CA -0.225 62.022 62.300 -0.089 0.000 0.906 8 V CB 0.826 32.634 31.823 -0.025 0.000 0.995 8 V HN 0.933 nan 8.190 nan 0.000 0.467 9 L N 7.417 128.493 121.223 -0.245 0.000 2.127 9 L HA 0.319 4.659 4.340 0.000 0.000 0.203 9 L C 0.575 177.405 176.870 -0.067 0.000 1.080 9 L CA 1.726 56.483 54.840 -0.138 0.000 0.768 9 L CB 0.409 42.303 42.059 -0.275 0.000 0.924 9 L HN 0.517 nan 8.230 nan 0.000 0.444 10 V N 1.136 120.973 119.914 -0.129 0.000 2.376 10 V HA 0.311 4.431 4.120 0.000 0.000 0.287 10 V C -1.168 174.884 176.094 -0.070 0.000 1.015 10 V CA -0.902 61.353 62.300 -0.076 0.000 0.834 10 V CB 1.111 32.884 31.823 -0.084 0.000 1.001 10 V HN 0.159 nan 8.190 nan 0.000 0.428 11 D N 3.833 124.212 120.400 -0.035 0.000 2.280 11 D HA 0.299 4.939 4.640 0.000 0.000 0.243 11 D C 0.330 176.617 176.300 -0.022 0.000 1.129 11 D CA -0.079 53.904 54.000 -0.029 0.000 0.848 11 D CB 0.889 41.680 40.800 -0.015 0.000 1.107 11 D HN 0.436 nan 8.370 nan 0.000 0.471 12 N N 3.027 121.711 118.700 -0.026 0.000 2.416 12 N HA 0.255 4.995 4.740 0.000 0.000 0.267 12 N C -0.037 175.463 175.510 -0.016 0.000 1.294 12 N CA -0.128 52.911 53.050 -0.018 0.000 0.891 12 N CB 1.183 39.658 38.487 -0.019 0.000 1.238 12 N HN 0.667 nan 8.380 nan 0.000 0.508 13 G N 0.626 109.417 108.800 -0.015 0.000 2.502 13 G HA2 -0.123 3.837 3.960 0.000 0.000 0.273 13 G HA3 -0.123 3.837 3.960 0.000 0.000 0.273 13 G C 1.102 175.993 174.900 -0.015 0.000 1.021 13 G CA 0.499 45.592 45.100 -0.013 0.000 1.333 13 G HN 0.612 nan 8.290 nan 0.000 0.508 14 G N 0.336 109.125 108.800 -0.018 0.000 3.019 14 G HA2 -0.082 3.878 3.960 0.000 0.000 0.231 14 G HA3 -0.082 3.878 3.960 0.000 0.000 0.231 14 G C 1.119 176.005 174.900 -0.023 0.000 1.225 14 G CA 1.876 46.965 45.100 -0.019 0.000 0.845 14 G HN 2.677 nan 8.290 nan 0.000 0.527 15 T N -2.794 111.747 114.554 -0.021 0.000 2.770 15 T HA 0.668 5.018 4.350 0.000 0.000 0.283 15 T C 1.123 175.808 174.700 -0.026 0.000 0.988 15 T CA 0.730 62.817 62.100 -0.023 0.000 0.957 15 T CB 1.547 70.405 68.868 -0.017 0.000 0.930 15 T HN 2.255 nan 8.240 nan 0.000 0.443 16 G N 2.499 111.279 108.800 -0.033 0.000 2.179 16 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 16 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 16 G C -0.363 174.503 174.900 -0.056 0.000 0.990 16 G CA -0.379 44.699 45.100 -0.036 0.000 0.646 16 G HN 0.809 nan 8.290 nan 0.000 0.517 17 D N 0.532 120.893 120.400 -0.064 0.000 2.458 17 D HA 0.383 5.023 4.640 0.000 0.000 0.243 17 D C 0.666 176.879 176.300 -0.145 0.000 1.146 17 D CA 0.165 54.112 54.000 -0.090 0.000 0.877 17 D CB 1.576 42.332 40.800 -0.074 0.000 1.176 17 D HN 0.151 nan 8.370 nan 0.000 0.461 18 V N 2.953 122.739 119.914 -0.213 0.000 2.372 18 V HA 0.201 4.321 4.120 0.000 0.000 0.261 18 V C 0.709 176.593 176.094 -0.350 0.000 1.055 18 V CA -0.245 61.831 62.300 -0.373 0.000 0.930 18 V CB 0.956 32.379 31.823 -0.666 0.000 1.031 18 V HN 0.553 nan 8.190 nan 0.000 0.479 19 T N 5.110 119.489 114.554 -0.292 0.000 2.794 19 T HA 0.632 4.982 4.350 0.000 0.000 0.280 19 T C -0.781 173.746 174.700 -0.289 0.000 0.987 19 T CA -0.380 61.559 62.100 -0.268 0.000 0.993 19 T CB 1.475 70.246 68.868 -0.162 0.000 0.939 19 T HN 0.338 nan 8.240 nan 0.000 0.449 20 V N 4.009 123.685 119.914 -0.396 0.000 2.581 20 V HA 0.899 5.019 4.120 0.000 0.000 0.303 20 V C 0.092 176.109 176.094 -0.127 0.000 1.041 20 V CA -0.389 61.725 62.300 -0.311 0.000 0.907 20 V CB 1.521 33.052 31.823 -0.487 0.000 0.994 20 V HN 1.219 nan 8.190 nan 0.000 0.442 21 A N 6.455 129.332 122.820 0.095 0.000 2.479 21 A HA 0.945 5.265 4.320 0.000 0.000 0.296 21 A C -3.002 174.694 177.584 0.185 0.000 1.121 21 A CA -2.043 50.124 52.037 0.215 0.000 0.743 21 A CB 2.013 21.046 19.000 0.056 0.000 1.323 21 A HN 0.614 nan 8.150 nan 0.000 0.415 22 P HA 0.076 nan 4.420 nan 0.000 0.263 22 P C 0.471 177.569 177.300 -0.336 0.000 1.195 22 P CA 0.733 63.503 63.100 -0.550 0.000 0.762 22 P CB 0.844 31.931 31.700 -1.022 0.000 0.799 23 S N 1.396 116.958 115.700 -0.230 0.000 2.593 23 S HA 0.250 4.720 4.470 0.000 0.000 0.235 23 S C 0.418 174.977 174.600 -0.068 0.000 1.059 23 S CA -0.097 58.041 58.200 -0.104 0.000 0.953 23 S CB 0.068 63.264 63.200 -0.007 0.000 0.897 23 S HN 0.425 nan 8.310 nan 0.000 0.507 24 N N -0.533 118.146 118.700 -0.036 0.000 2.928 24 N HA 0.314 5.054 4.740 0.000 0.000 0.247 24 N C -1.994 173.658 175.510 0.236 0.000 1.141 24 N CA -0.508 52.584 53.050 0.070 0.000 0.977 24 N CB 1.092 39.626 38.487 0.077 0.000 1.663 24 N HN 0.026 nan 8.380 nan 0.000 0.509 25 F N 1.394 121.394 119.950 0.085 0.000 2.817 25 F HA 0.568 5.095 4.527 0.000 0.000 0.319 25 F C 0.162 175.996 175.800 0.056 0.000 1.136 25 F CA -0.458 57.619 58.000 0.128 0.000 1.177 25 F CB -0.275 38.877 39.000 0.254 0.000 1.088 25 F HN 0.569 nan 8.300 nan 0.000 0.520 26 A N 1.125 124.062 122.820 0.194 0.000 2.511 26 A HA 0.274 4.594 4.320 0.000 0.000 0.242 26 A C 1.012 178.629 177.584 0.055 0.000 1.069 26 A CA 0.525 52.599 52.037 0.063 0.000 0.763 26 A CB -0.118 18.913 19.000 0.053 0.000 1.001 26 A HN 0.496 nan 8.150 nan 0.000 0.498 27 N N 0.316 119.008 118.700 -0.015 0.000 2.782 27 N HA -0.210 4.530 4.740 0.000 0.000 0.251 27 N C 0.899 176.408 175.510 -0.002 0.000 1.101 27 N CA 2.268 55.312 53.050 -0.010 0.000 0.764 27 N CB -1.399 37.102 38.487 0.024 0.000 1.122 27 N HN 2.129 nan 8.380 nan 0.000 0.561 28 G N -1.923 106.840 108.800 -0.063 0.000 2.162 28 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 28 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 28 G C -0.042 175.021 174.900 0.270 0.000 0.976 28 G CA 0.491 45.591 45.100 0.000 0.000 0.655 28 G HN 0.503 nan 8.290 nan 0.000 0.533 29 V N 1.027 121.118 119.914 0.296 0.000 2.357 29 V HA 0.757 4.877 4.120 0.000 0.000 0.284 29 V C 0.718 176.967 176.094 0.258 0.000 1.018 29 V CA -0.453 61.997 62.300 0.249 0.000 0.841 29 V CB 1.385 33.303 31.823 0.159 0.000 0.991 29 V HN 1.029 nan 8.190 nan 0.000 0.437 30 A N 4.441 127.250 122.820 -0.018 0.000 2.409 30 A HA 0.588 4.908 4.320 0.000 0.000 0.262 30 A C 0.048 177.532 177.584 -0.167 0.000 1.113 30 A CA -0.136 51.598 52.037 -0.505 0.000 0.790 30 A CB 0.353 18.620 19.000 -1.222 0.000 1.046 30 A HN 0.868 nan 8.150 nan 0.000 0.496 31 E N 2.708 122.846 120.200 -0.104 0.000 2.248 31 E HA 0.455 4.805 4.350 0.000 0.000 0.267 31 E C -1.653 174.993 176.600 0.076 0.000 0.877 31 E CA -0.535 55.933 56.400 0.113 0.000 0.759 31 E CB 1.222 31.002 29.700 0.134 0.000 1.182 31 E HN 0.759 nan 8.360 nan 0.000 0.418 32 W N 5.781 127.194 121.300 0.187 0.000 2.785 32 W HA 0.453 5.113 4.660 -0.000 0.000 0.333 32 W C -0.272 176.283 176.519 0.061 0.000 1.062 32 W CA -0.803 56.626 57.345 0.140 0.000 1.233 32 W CB 1.918 31.472 29.460 0.157 0.000 1.413 32 W HN 0.418 nan 8.180 nan 0.000 0.489 33 I N 0.022 120.729 120.570 0.227 0.000 3.095 33 I HA 0.534 4.704 4.170 0.000 0.000 0.310 33 I C 0.058 176.215 176.117 0.066 0.000 1.196 33 I CA -0.877 60.507 61.300 0.139 0.000 0.985 33 I CB 1.086 39.151 38.000 0.110 0.000 1.250 33 I HN 0.332 nan 8.210 nan 0.000 0.446 34 S N 2.540 118.272 115.700 0.053 0.000 2.640 34 S HA 0.307 4.777 4.470 0.000 0.000 0.262 34 S C 0.602 175.205 174.600 0.005 0.000 1.232 34 S CA -0.228 57.964 58.200 -0.013 0.000 0.988 34 S CB 0.402 63.596 63.200 -0.010 0.000 1.034 34 S HN 0.670 nan 8.310 nan 0.000 0.569 35 S N 1.242 116.932 115.700 -0.017 0.000 2.763 35 S HA 0.206 4.676 4.470 0.000 0.000 0.237 35 S C -0.138 174.462 174.600 0.001 0.000 0.966 35 S CA -0.578 57.616 58.200 -0.010 0.000 1.017 35 S CB -1.071 62.115 63.200 -0.024 0.000 0.780 35 S HN 0.607 nan 8.310 nan 0.000 0.476 36 N N 1.780 120.491 118.700 0.018 0.000 2.495 36 N HA 0.354 5.094 4.740 0.000 0.000 0.294 36 N C 0.207 175.724 175.510 0.012 0.000 1.276 36 N CA -0.547 52.513 53.050 0.016 0.000 0.973 36 N CB 0.151 38.656 38.487 0.030 0.000 1.143 36 N HN 0.205 nan 8.380 nan 0.000 0.589 37 S N -0.659 115.044 115.700 0.005 0.000 2.593 37 S HA 0.177 4.647 4.470 0.000 0.000 0.269 37 S C 1.119 175.724 174.600 0.008 0.000 1.334 37 S CA -0.449 57.753 58.200 0.003 0.000 1.015 37 S CB 1.082 64.280 63.200 -0.002 0.000 0.912 37 S HN 0.500 nan 8.310 nan 0.000 0.541 38 R N 1.523 122.029 120.500 0.010 0.000 2.139 38 R HA -0.110 4.230 4.340 0.000 0.000 0.243 38 R C 2.477 178.783 176.300 0.010 0.000 1.145 38 R CA 1.994 58.104 56.100 0.016 0.000 0.976 38 R CB -1.094 29.217 30.300 0.018 0.000 0.866 38 R HN 0.910 nan 8.270 nan 0.000 0.449 39 S N -0.993 114.708 115.700 0.001 0.000 2.481 39 S HA -0.086 4.384 4.470 0.000 0.000 0.231 39 S C 1.338 175.919 174.600 -0.032 0.000 0.996 39 S CA 0.770 58.964 58.200 -0.009 0.000 0.942 39 S CB 0.037 63.231 63.200 -0.009 0.000 0.768 39 S HN 0.468 nan 8.310 nan 0.000 0.520 40 Q N 0.138 119.920 119.800 -0.030 0.000 2.164 40 Q HA 0.484 4.824 4.340 0.000 0.000 0.226 40 Q C 0.418 176.399 176.000 -0.032 0.000 0.813 40 Q CA -0.013 55.757 55.803 -0.055 0.000 0.978 40 Q CB 1.003 29.714 28.738 -0.044 0.000 1.149 40 Q HN 0.631 nan 8.270 nan 0.000 0.489 41 A N 0.462 123.286 122.820 0.006 0.000 2.406 41 A HA 0.266 4.586 4.320 0.000 0.000 0.243 41 A C -0.844 176.784 177.584 0.072 0.000 1.082 41 A CA 0.026 52.106 52.037 0.072 0.000 0.786 41 A CB 0.147 19.188 19.000 0.067 0.000 1.029 41 A HN 0.175 nan 8.150 nan 0.000 0.495 42 Y N 0.253 120.526 120.300 -0.045 0.000 2.320 42 Y HA 0.516 5.066 4.550 0.000 0.000 0.324 42 Y C 0.661 176.556 175.900 -0.008 0.000 1.190 42 Y CA 0.279 58.350 58.100 -0.049 0.000 1.215 42 Y CB 1.301 39.722 38.460 -0.065 0.000 1.221 42 Y HN 0.673 nan 8.280 nan 0.000 0.486 43 K N 1.560 122.054 120.400 0.157 0.000 2.464 43 K HA 0.768 5.088 4.320 0.000 0.000 0.253 43 K C -2.215 174.493 176.600 0.180 0.000 0.933 43 K CA -0.676 55.708 56.287 0.162 0.000 0.801 43 K CB 1.829 34.406 32.500 0.128 0.000 1.271 43 K HN 0.474 nan 8.250 nan 0.000 0.430 44 V N 2.464 122.531 119.914 0.255 0.000 2.623 44 V HA 0.419 4.539 4.120 0.000 0.000 0.304 44 V C -0.629 175.715 176.094 0.418 0.000 1.054 44 V CA -0.749 61.715 62.300 0.274 0.000 0.882 44 V CB 1.691 33.643 31.823 0.216 0.000 1.002 44 V HN 0.985 nan 8.190 nan 0.000 0.424 45 T N 0.719 115.460 114.554 0.313 0.000 2.893 45 T HA 0.774 5.124 4.350 0.000 0.000 0.291 45 T C -0.789 174.071 174.700 0.267 0.000 1.028 45 T CA -0.733 61.556 62.100 0.315 0.000 0.995 45 T CB 1.747 70.743 68.868 0.213 0.000 1.051 45 T HN 0.936 nan 8.240 nan 0.000 0.470 46 C N 2.650 122.112 119.300 0.271 0.000 2.985 46 C HA 0.947 5.407 4.460 0.000 0.000 0.314 46 C C -1.026 174.054 174.990 0.151 0.000 1.215 46 C CA 0.202 59.344 59.018 0.207 0.000 1.414 46 C CB 0.764 28.646 27.740 0.236 0.000 1.842 46 C HN 1.589 nan 8.230 nan 0.000 0.477 47 S N 2.973 118.765 115.700 0.154 0.000 2.552 47 S HA 0.814 5.284 4.470 0.000 0.000 0.272 47 S C -1.480 173.159 174.600 0.065 0.000 1.150 47 S CA -0.581 57.690 58.200 0.117 0.000 0.849 47 S CB 0.927 64.190 63.200 0.105 0.000 1.113 47 S HN 1.541 nan 8.310 nan 0.000 0.458 48 V N 0.633 120.527 119.914 -0.032 0.000 2.962 48 V HA 0.922 5.042 4.120 0.000 0.000 0.313 48 V C -0.333 175.669 176.094 -0.153 0.000 1.099 48 V CA -1.009 61.148 62.300 -0.238 0.000 0.971 48 V CB 1.680 33.206 31.823 -0.495 0.000 1.028 48 V HN 1.286 nan 8.190 nan 0.000 0.430 49 R N 1.728 122.123 120.500 -0.174 0.000 2.707 49 R HA 0.614 4.954 4.340 0.000 0.000 0.272 49 R C -1.006 175.223 176.300 -0.117 0.000 1.011 49 R CA -0.862 55.173 56.100 -0.108 0.000 0.893 49 R CB 1.962 32.225 30.300 -0.061 0.000 1.233 49 R HN 0.570 nan 8.270 nan 0.000 0.464 50 Q N 2.149 121.896 119.800 -0.089 0.000 3.247 50 Q HA 0.107 4.447 4.340 0.000 0.000 0.326 50 Q C 0.379 176.343 176.000 -0.059 0.000 1.402 50 Q CA 0.294 56.048 55.803 -0.082 0.000 0.994 50 Q CB 0.143 28.837 28.738 -0.072 0.000 1.647 50 Q HN 0.813 nan 8.270 nan 0.000 0.523 51 S N -0.173 115.494 115.700 -0.055 0.000 2.531 51 S HA -0.228 4.242 4.470 0.000 0.000 0.235 51 S C 1.197 175.782 174.600 -0.025 0.000 1.061 51 S CA 1.106 59.286 58.200 -0.034 0.000 1.250 51 S CB -1.114 62.070 63.200 -0.026 0.000 1.183 51 S HN 0.619 nan 8.310 nan 0.000 0.413 52 S N 0.832 116.520 115.700 -0.020 0.000 2.612 52 S HA 0.461 4.931 4.470 0.000 0.000 0.253 52 S C 1.237 175.825 174.600 -0.019 0.000 1.346 52 S CA -0.019 58.174 58.200 -0.011 0.000 0.976 52 S CB 0.252 63.453 63.200 0.001 0.000 0.949 52 S HN 1.046 nan 8.310 nan 0.000 0.584 53 A N 0.508 123.323 122.820 -0.009 0.000 2.235 53 A HA 0.185 4.505 4.320 0.000 0.000 0.208 53 A C 1.423 178.992 177.584 -0.026 0.000 1.172 53 A CA 0.660 52.690 52.037 -0.013 0.000 0.786 53 A CB -0.354 18.647 19.000 0.002 0.000 0.804 53 A HN 0.820 nan 8.150 nan 0.000 0.479 54 Q N -0.985 118.801 119.800 -0.024 0.000 1.989 54 Q HA 0.205 4.545 4.340 0.000 0.000 0.215 54 Q C -1.108 174.853 176.000 -0.064 0.000 0.809 54 Q CA -0.132 55.638 55.803 -0.056 0.000 1.024 54 Q CB 0.531 29.291 28.738 0.038 0.000 1.236 54 Q HN 0.684 nan 8.270 nan 0.000 0.429 55 N N 0.097 118.766 118.700 -0.051 0.000 2.321 55 N HA 0.550 5.290 4.740 0.000 0.000 0.290 55 N C -1.261 174.211 175.510 -0.063 0.000 1.212 55 N CA -0.776 52.250 53.050 -0.039 0.000 0.767 55 N CB 2.051 40.533 38.487 -0.008 0.000 1.494 55 N HN -0.137 nan 8.380 nan 0.000 0.479 56 R N 0.896 121.357 120.500 -0.064 0.000 2.686 56 R HA 0.413 4.753 4.340 0.000 0.000 0.286 56 R C -1.263 174.974 176.300 -0.105 0.000 0.969 56 R CA -0.743 55.288 56.100 -0.115 0.000 0.898 56 R CB 1.836 32.047 30.300 -0.148 0.000 1.183 56 R HN 0.395 nan 8.270 nan 0.000 0.456 57 K N 2.404 122.711 120.400 -0.155 0.000 2.579 57 K HA 0.269 4.589 4.320 0.000 0.000 0.250 57 K C -1.705 174.821 176.600 -0.124 0.000 0.952 57 K CA -0.407 55.830 56.287 -0.082 0.000 0.857 57 K CB 0.781 33.262 32.500 -0.032 0.000 1.123 57 K HN 0.389 nan 8.250 nan 0.000 0.433 58 Y N 1.772 122.077 120.300 0.008 0.000 2.316 58 Y HA 0.258 4.808 4.550 0.000 0.000 0.331 58 Y C 0.292 176.203 175.900 0.018 0.000 1.083 58 Y CA 0.045 58.151 58.100 0.011 0.000 1.206 58 Y CB 1.919 40.380 38.460 0.001 0.000 1.195 58 Y HN 0.408 nan 8.280 nan 0.000 0.497 59 T N 5.902 120.560 114.554 0.174 0.000 2.912 59 T HA 0.502 4.852 4.350 0.000 0.000 0.326 59 T C -0.396 174.382 174.700 0.131 0.000 1.080 59 T CA -0.468 61.706 62.100 0.122 0.000 1.000 59 T CB -0.174 68.745 68.868 0.084 0.000 1.008 59 T HN 0.368 nan 8.240 nan 0.000 0.473 60 I N 2.962 123.600 120.570 0.114 0.000 2.460 60 I HA 0.578 4.748 4.170 0.000 0.000 0.298 60 I C 0.046 176.221 176.117 0.097 0.000 0.989 60 I CA -0.909 60.451 61.300 0.099 0.000 1.173 60 I CB 1.669 39.701 38.000 0.054 0.000 1.338 60 I HN 0.171 nan 8.210 nan 0.000 0.456 61 K N 5.300 125.769 120.400 0.116 0.000 2.501 61 K HA 0.671 4.991 4.320 0.000 0.000 0.252 61 K C -2.065 174.614 176.600 0.133 0.000 0.934 61 K CA -0.478 55.886 56.287 0.127 0.000 0.797 61 K CB 2.668 35.253 32.500 0.143 0.000 1.270 61 K HN 0.405 nan 8.250 nan 0.000 0.431 62 V N 3.032 123.019 119.914 0.122 0.000 2.638 62 V HA 0.384 4.504 4.120 0.000 0.000 0.306 62 V C -0.908 175.225 176.094 0.064 0.000 1.052 62 V CA -0.813 61.550 62.300 0.104 0.000 0.885 62 V CB 1.968 33.845 31.823 0.089 0.000 0.999 62 V HN 0.756 nan 8.190 nan 0.000 0.424 63 E N 2.882 123.092 120.200 0.015 0.000 2.155 63 E HA 0.546 4.896 4.350 0.000 0.000 0.264 63 E C -1.384 175.085 176.600 -0.218 0.000 0.886 63 E CA -0.500 55.807 56.400 -0.156 0.000 0.752 63 E CB 2.404 32.014 29.700 -0.150 0.000 1.133 63 E HN 0.439 nan 8.360 nan 0.000 0.414 64 V N 6.082 125.819 119.914 -0.295 0.000 2.328 64 V HA 0.311 4.431 4.120 0.000 0.000 0.278 64 V C -2.037 173.750 176.094 -0.511 0.000 1.021 64 V CA -1.689 60.359 62.300 -0.420 0.000 0.838 64 V CB 1.001 32.724 31.823 -0.167 0.000 0.999 64 V HN 0.558 nan 8.190 nan 0.000 0.447 65 P HA 0.360 nan 4.420 nan 0.000 0.284 65 P C -1.058 175.857 177.300 -0.643 0.000 1.258 65 P CA -0.896 61.848 63.100 -0.593 0.000 0.824 65 P CB 1.824 33.223 31.700 -0.502 0.000 1.038 66 K N 3.243 123.169 120.400 -0.789 0.000 2.360 66 K HA 0.239 4.559 4.320 0.000 0.000 0.235 66 K C -0.451 175.803 176.600 -0.578 0.000 1.077 66 K CA -0.774 54.953 56.287 -0.934 0.000 1.035 66 K CB -1.105 30.175 32.500 -2.034 0.000 1.623 66 K HN 0.252 nan 8.250 nan 0.000 0.462 67 V N 1.236 120.933 119.914 -0.362 0.000 2.814 67 V HA 0.483 4.603 4.120 0.000 0.000 0.307 67 V C 0.439 176.423 176.094 -0.183 0.000 1.089 67 V CA 0.026 62.192 62.300 -0.223 0.000 1.212 67 V CB 0.016 31.757 31.823 -0.136 0.000 0.912 67 V HN 0.709 nan 8.190 nan 0.000 0.497 68 A N 3.013 125.753 122.820 -0.132 0.000 2.597 68 A HA 0.716 5.036 4.320 0.000 0.000 0.292 68 A C -0.434 177.115 177.584 -0.058 0.000 1.057 68 A CA -0.561 51.422 52.037 -0.090 0.000 0.674 68 A CB 1.449 20.392 19.000 -0.095 0.000 1.278 68 A HN 0.842 nan 8.150 nan 0.000 0.416 69 T N 1.886 116.418 114.554 -0.038 0.000 2.756 69 T HA 0.516 4.866 4.350 0.000 0.000 0.290 69 T C -0.198 174.493 174.700 -0.016 0.000 0.985 69 T CA -0.041 62.044 62.100 -0.025 0.000 0.955 69 T CB 0.871 69.728 68.868 -0.019 0.000 0.930 69 T HN 0.656 nan 8.240 nan 0.000 0.451 70 Q N 2.488 122.280 119.800 -0.013 0.000 2.256 70 Q HA 0.393 4.733 4.340 0.000 0.000 0.257 70 Q C -0.895 175.103 176.000 -0.002 0.000 0.936 70 Q CA -0.612 55.188 55.803 -0.005 0.000 0.903 70 Q CB 1.004 29.741 28.738 -0.002 0.000 1.263 70 Q HN 0.461 nan 8.270 nan 0.000 0.440 71 T N 3.632 118.187 114.554 0.001 0.000 2.794 71 T HA 0.294 4.644 4.350 0.000 0.000 0.304 71 T C -0.724 173.978 174.700 0.004 0.000 0.973 71 T CA -0.337 61.764 62.100 0.002 0.000 0.972 71 T CB 0.340 69.209 68.868 0.003 0.000 0.952 71 T HN 0.365 nan 8.240 nan 0.000 0.509 72 V N 3.192 123.108 119.914 0.003 0.000 2.311 72 V HA 0.581 4.701 4.120 0.000 0.000 0.275 72 V C 1.077 177.174 176.094 0.004 0.000 1.022 72 V CA -0.425 61.878 62.300 0.005 0.000 0.830 72 V CB 0.690 32.516 31.823 0.005 0.000 1.012 72 V HN 1.105 nan 8.190 nan 0.000 0.452 73 G N 3.972 112.775 108.800 0.005 0.000 2.272 73 G HA2 0.074 4.034 3.960 0.000 0.000 0.280 73 G HA3 0.074 4.034 3.960 0.000 0.000 0.280 73 G C 1.083 175.985 174.900 0.003 0.000 1.067 73 G CA 0.407 45.509 45.100 0.004 0.000 0.902 73 G HN 2.142 nan 8.290 nan 0.000 0.500 74 G N -3.228 105.573 108.800 0.003 0.000 2.184 74 G HA2 -0.025 3.935 3.960 0.000 0.000 0.264 74 G HA3 -0.025 3.935 3.960 0.000 0.000 0.264 74 G C 0.416 175.317 174.900 0.002 0.000 0.975 74 G CA 0.786 45.888 45.100 0.002 0.000 0.642 74 G HN 1.787 nan 8.290 nan 0.000 0.536 75 V N 0.784 120.699 119.914 0.002 0.000 2.604 75 V HA 0.532 4.652 4.120 0.000 0.000 0.305 75 V C 0.080 176.174 176.094 -0.000 0.000 1.043 75 V CA -1.106 61.195 62.300 0.001 0.000 0.888 75 V CB 1.891 33.715 31.823 0.001 0.000 0.995 75 V HN 0.361 nan 8.190 nan 0.000 0.429 76 E N 4.351 124.550 120.200 -0.001 0.000 2.249 76 E HA 0.657 5.007 4.350 0.000 0.000 0.280 76 E C -1.266 175.332 176.600 -0.004 0.000 1.016 76 E CA -0.444 55.955 56.400 -0.003 0.000 0.830 76 E CB 1.804 31.502 29.700 -0.004 0.000 1.081 76 E HN 0.428 nan 8.360 nan 0.000 0.395 77 L N 3.646 124.865 121.223 -0.006 0.000 2.388 77 L HA 0.457 4.797 4.340 0.000 0.000 0.264 77 L C -2.369 174.493 176.870 -0.013 0.000 0.998 77 L CA -2.432 52.404 54.840 -0.007 0.000 0.817 77 L CB 2.367 44.424 42.059 -0.005 0.000 1.338 77 L HN 0.369 nan 8.230 nan 0.000 0.414 78 P HA 0.256 nan 4.420 nan 0.000 0.282 78 P C -0.976 176.307 177.300 -0.027 0.000 1.262 78 P CA -0.079 63.007 63.100 -0.023 0.000 0.773 78 P CB 2.380 34.069 31.700 -0.019 0.000 0.879 79 V N 2.287 122.176 119.914 -0.042 0.000 3.230 79 V HA 0.749 4.869 4.120 0.000 0.000 0.302 79 V C -1.673 174.369 176.094 -0.088 0.000 1.421 79 V CA -0.971 61.299 62.300 -0.049 0.000 1.065 79 V CB 2.094 33.898 31.823 -0.031 0.000 1.097 79 V HN 0.635 nan 8.190 nan 0.000 0.460 80 A N 1.273 124.033 122.820 -0.101 0.000 2.271 80 A HA 0.822 5.142 4.320 0.000 0.000 0.317 80 A C 0.927 178.415 177.584 -0.160 0.000 1.245 80 A CA 0.194 52.123 52.037 -0.180 0.000 0.857 80 A CB 1.249 20.132 19.000 -0.195 0.000 1.175 80 A HN 1.992 nan 8.150 nan 0.000 0.512 81 A N 3.174 125.844 122.820 -0.249 0.000 1.940 81 A HA 0.198 4.518 4.320 0.000 0.000 0.219 81 A C 0.789 178.391 177.584 0.030 0.000 1.176 81 A CA 1.627 53.586 52.037 -0.131 0.000 0.631 81 A CB -0.361 18.531 19.000 -0.180 0.000 0.814 81 A HN 1.464 nan 8.150 nan 0.000 0.446 82 W N -3.752 117.531 121.300 -0.028 0.000 2.986 82 W HA 0.688 5.348 4.660 -0.000 0.000 0.345 82 W C -1.212 175.262 176.519 -0.074 0.000 1.191 82 W CA -1.214 56.120 57.345 -0.017 0.000 1.170 82 W CB 0.288 29.748 29.460 0.001 0.000 1.438 82 W HN -0.098 nan 8.180 nan 0.000 0.567 83 R N 0.896 121.583 120.500 0.312 0.000 2.807 83 R HA 0.584 4.924 4.340 0.000 0.000 0.276 83 R C -0.821 175.522 176.300 0.071 0.000 0.979 83 R CA -0.857 55.227 56.100 -0.027 0.000 0.928 83 R CB 2.474 32.522 30.300 -0.420 0.000 1.191 83 R HN 0.399 nan 8.270 nan 0.000 0.471 84 S N 1.407 117.059 115.700 -0.081 0.000 2.437 84 S HA 0.503 4.973 4.470 0.000 0.000 0.305 84 S C -1.486 173.002 174.600 -0.186 0.000 1.109 84 S CA -0.501 57.719 58.200 0.033 0.000 1.099 84 S CB 0.403 63.689 63.200 0.144 0.000 1.004 84 S HN 0.384 nan 8.310 nan 0.000 0.475 85 Y N 3.745 124.090 120.300 0.075 0.000 2.335 85 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 85 Y C -0.213 175.718 175.900 0.051 0.000 0.977 85 Y CA -1.021 57.114 58.100 0.058 0.000 1.114 85 Y CB 1.416 39.907 38.460 0.052 0.000 1.182 85 Y HN 0.535 nan 8.280 nan 0.000 0.463 86 L N 3.535 124.867 121.223 0.182 0.000 2.325 86 L HA 0.951 5.291 4.340 0.000 0.000 0.281 86 L C -0.934 176.011 176.870 0.124 0.000 1.004 86 L CA -0.702 54.214 54.840 0.126 0.000 0.823 86 L CB 1.045 43.156 42.059 0.086 0.000 1.236 86 L HN 0.658 nan 8.230 nan 0.000 0.415 87 A N 6.905 129.786 122.820 0.102 0.000 2.374 87 A HA 0.873 5.193 4.320 0.000 0.000 0.305 87 A C -0.831 176.792 177.584 0.066 0.000 1.053 87 A CA -0.578 51.513 52.037 0.089 0.000 0.726 87 A CB 1.309 20.359 19.000 0.084 0.000 1.229 87 A HN 0.872 nan 8.150 nan 0.000 0.431 88 M N 0.885 120.523 119.600 0.062 0.000 2.501 88 M HA 0.786 5.266 4.480 0.000 0.000 0.293 88 M C -1.112 175.224 176.300 0.060 0.000 1.192 88 M CA -0.645 54.686 55.300 0.051 0.000 0.886 88 M CB 2.202 34.824 32.600 0.037 0.000 1.710 88 M HN 0.380 nan 8.290 nan 0.000 0.457 89 K N 2.151 122.584 120.400 0.056 0.000 2.376 89 K HA 0.739 5.059 4.320 0.000 0.000 0.257 89 K C -2.105 174.537 176.600 0.070 0.000 0.939 89 K CA -0.593 55.735 56.287 0.067 0.000 0.809 89 K CB 2.234 34.766 32.500 0.053 0.000 1.121 89 K HN 0.735 nan 8.250 nan 0.000 0.425 90 L N 2.946 124.233 121.223 0.106 0.000 2.372 90 L HA 0.509 4.849 4.340 0.000 0.000 0.274 90 L C -1.352 175.600 176.870 0.136 0.000 0.988 90 L CA 0.109 55.016 54.840 0.113 0.000 0.833 90 L CB 2.031 44.162 42.059 0.120 0.000 1.236 90 L HN 0.586 nan 8.230 nan 0.000 0.410 91 T N 6.488 121.096 114.554 0.090 0.000 2.770 91 T HA 0.632 4.982 4.350 0.000 0.000 0.283 91 T C -0.196 174.548 174.700 0.075 0.000 0.988 91 T CA -0.086 62.057 62.100 0.071 0.000 0.957 91 T CB 0.642 69.538 68.868 0.045 0.000 0.930 91 T HN 0.405 nan 8.240 nan 0.000 0.443 92 I N 5.615 126.232 120.570 0.078 0.000 2.418 92 I HA 0.335 4.505 4.170 0.000 0.000 0.287 92 I C -2.146 173.997 176.117 0.045 0.000 1.008 92 I CA -2.814 58.532 61.300 0.076 0.000 1.104 92 I CB 2.220 40.287 38.000 0.111 0.000 1.264 92 I HN 0.331 nan 8.210 nan 0.000 0.438 93 P HA 0.021 nan 4.420 nan 0.000 0.266 93 P C 1.129 178.413 177.300 -0.027 0.000 1.195 93 P CA 0.032 63.171 63.100 0.064 0.000 0.768 93 P CB 0.881 32.694 31.700 0.188 0.000 0.838 94 I N -1.551 118.887 120.570 -0.220 0.000 2.502 94 I HA -0.244 3.926 4.170 0.000 0.000 0.258 94 I C 1.189 177.075 176.117 -0.384 0.000 1.172 94 I CA 1.523 62.606 61.300 -0.361 0.000 1.430 94 I CB -0.978 36.705 38.000 -0.529 0.000 1.086 94 I HN 0.003 nan 8.210 nan 0.000 0.440 95 F N 2.439 122.396 119.950 0.011 0.000 2.748 95 F HA 0.315 4.842 4.527 -0.000 0.000 0.299 95 F C 1.904 177.712 175.800 0.013 0.000 1.154 95 F CA 0.098 58.104 58.000 0.011 0.000 1.446 95 F CB -0.753 38.252 39.000 0.009 0.000 1.112 95 F HN 0.035 nan 8.300 nan 0.000 0.584 96 A N 0.661 123.557 122.820 0.127 0.000 2.492 96 A HA 0.364 4.684 4.320 0.000 0.000 0.254 96 A C 0.707 178.328 177.584 0.062 0.000 1.091 96 A CA -0.101 51.990 52.037 0.091 0.000 0.768 96 A CB -0.235 18.808 19.000 0.072 0.000 1.028 96 A HN 0.175 nan 8.150 nan 0.000 0.498 97 T N 1.889 116.478 114.554 0.059 0.000 2.770 97 T HA 0.119 4.469 4.350 0.000 0.000 0.281 97 T C 1.522 176.242 174.700 0.033 0.000 0.981 97 T CA -0.488 61.637 62.100 0.043 0.000 0.955 97 T CB 0.363 69.255 68.868 0.040 0.000 1.060 97 T HN 0.707 nan 8.240 nan 0.000 0.531 98 N N 0.975 119.690 118.700 0.025 0.000 2.216 98 N HA -0.107 4.633 4.740 0.000 0.000 0.183 98 N C 2.284 177.801 175.510 0.013 0.000 1.017 98 N CA 1.347 54.409 53.050 0.019 0.000 0.861 98 N CB -0.409 38.086 38.487 0.015 0.000 0.986 98 N HN 0.636 nan 8.380 nan 0.000 0.428 99 S N 1.450 117.159 115.700 0.014 0.000 2.359 99 S HA -0.144 4.326 4.470 0.000 0.000 0.224 99 S C 1.464 176.071 174.600 0.012 0.000 1.035 99 S CA 1.123 59.329 58.200 0.010 0.000 1.018 99 S CB -0.390 62.817 63.200 0.012 0.000 0.876 99 S HN 0.151 nan 8.310 nan 0.000 0.448 100 D N 1.273 121.685 120.400 0.021 0.000 2.104 100 D HA -0.066 4.574 4.640 0.000 0.000 0.194 100 D C 2.208 178.519 176.300 0.018 0.000 0.994 100 D CA 1.399 55.413 54.000 0.024 0.000 0.830 100 D CB -0.775 40.049 40.800 0.040 0.000 0.959 100 D HN 0.456 nan 8.370 nan 0.000 0.452 101 C N 0.935 120.246 119.300 0.019 0.000 2.429 101 C HA -0.093 4.367 4.460 0.000 0.000 0.277 101 C C 2.599 177.580 174.990 -0.014 0.000 1.262 101 C CA 0.388 59.411 59.018 0.009 0.000 1.733 101 C CB -0.870 26.881 27.740 0.017 0.000 2.010 101 C HN 0.413 nan 8.230 nan 0.000 0.483 102 E N 0.253 120.445 120.200 -0.013 0.000 2.160 102 E HA -0.228 4.122 4.350 0.000 0.000 0.195 102 E C 1.955 178.541 176.600 -0.024 0.000 0.991 102 E CA 0.877 57.262 56.400 -0.024 0.000 0.810 102 E CB -0.211 29.479 29.700 -0.017 0.000 0.742 102 E HN 0.457 nan 8.360 nan 0.000 0.466 103 L N 0.920 122.135 121.223 -0.013 0.000 1.994 103 L HA -0.184 4.156 4.340 0.000 0.000 0.208 103 L C 2.042 178.902 176.870 -0.016 0.000 1.071 103 L CA 1.537 56.370 54.840 -0.011 0.000 0.745 103 L CB -0.333 41.725 42.059 -0.002 0.000 0.892 103 L HN 0.153 nan 8.230 nan 0.000 0.431 104 I N -1.703 118.858 120.570 -0.015 0.000 2.151 104 I HA -0.360 3.810 4.170 0.000 0.000 0.243 104 I C 2.330 178.423 176.117 -0.039 0.000 1.080 104 I CA 1.498 62.786 61.300 -0.021 0.000 1.339 104 I CB -0.533 37.456 38.000 -0.017 0.000 1.039 104 I HN 0.086 nan 8.210 nan 0.000 0.409 105 V N 0.975 120.855 119.914 -0.055 0.000 2.255 105 V HA -0.311 3.809 4.120 0.000 0.000 0.247 105 V C 2.410 178.470 176.094 -0.057 0.000 1.051 105 V CA 2.009 64.265 62.300 -0.073 0.000 1.018 105 V CB -0.810 30.961 31.823 -0.087 0.000 0.641 105 V HN 0.413 nan 8.190 nan 0.000 0.445 106 K N 0.552 120.926 120.400 -0.044 0.000 2.103 106 K HA -0.166 4.154 4.320 0.000 0.000 0.207 106 K C 2.292 178.874 176.600 -0.030 0.000 1.048 106 K CA 1.554 57.820 56.287 -0.035 0.000 0.930 106 K CB -0.484 32.000 32.500 -0.027 0.000 0.716 106 K HN 0.492 nan 8.250 nan 0.000 0.444 107 A N 1.400 124.204 122.820 -0.027 0.000 1.902 107 A HA -0.134 4.186 4.320 0.000 0.000 0.217 107 A C 2.134 179.704 177.584 -0.024 0.000 1.181 107 A CA 1.411 53.435 52.037 -0.021 0.000 0.623 107 A CB -0.428 18.562 19.000 -0.015 0.000 0.818 107 A HN 0.184 nan 8.150 nan 0.000 0.443 108 M N -0.856 118.725 119.600 -0.032 0.000 2.229 108 M HA -0.193 4.287 4.480 0.000 0.000 0.264 108 M C 2.348 178.627 176.300 -0.035 0.000 1.063 108 M CA 1.389 56.668 55.300 -0.035 0.000 1.114 108 M CB -0.408 32.162 32.600 -0.050 0.000 1.387 108 M HN 0.530 nan 8.290 nan 0.000 0.420 109 Q N -0.287 119.490 119.800 -0.039 0.000 2.083 109 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 109 Q C 2.253 178.237 176.000 -0.026 0.000 0.969 109 Q CA 1.388 57.169 55.803 -0.036 0.000 0.838 109 Q CB -0.404 28.310 28.738 -0.041 0.000 0.900 109 Q HN 0.644 nan 8.270 nan 0.000 0.436 110 G N 1.399 110.185 108.800 -0.023 0.000 2.422 110 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 110 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 110 G C 1.427 176.318 174.900 -0.016 0.000 1.146 110 G CA 0.570 45.659 45.100 -0.018 0.000 0.769 110 G HN 0.230 nan 8.290 nan 0.000 0.547 111 L N 0.104 121.317 121.223 -0.016 0.000 2.042 111 L HA 0.052 4.392 4.340 0.000 0.000 0.210 111 L C 2.195 179.060 176.870 -0.010 0.000 1.076 111 L CA 1.564 56.397 54.840 -0.012 0.000 0.749 111 L CB -0.091 41.962 42.059 -0.011 0.000 0.893 111 L HN 0.211 nan 8.230 nan 0.000 0.432 112 L N -0.960 120.257 121.223 -0.011 0.000 2.667 112 L HA 0.144 4.484 4.340 0.000 0.000 0.232 112 L C 0.763 177.628 176.870 -0.008 0.000 1.138 112 L CA -0.280 54.556 54.840 -0.007 0.000 0.921 112 L CB -0.347 41.708 42.059 -0.007 0.000 1.180 112 L HN 0.083 nan 8.230 nan 0.000 0.487 113 K N 1.531 121.925 120.400 -0.011 0.000 2.401 113 K HA 0.001 4.321 4.320 0.000 0.000 0.278 113 K C -0.175 176.419 176.600 -0.009 0.000 1.018 113 K CA -0.385 55.895 56.287 -0.011 0.000 0.981 113 K CB 0.572 33.064 32.500 -0.013 0.000 0.933 113 K HN -0.004 nan 8.250 nan 0.000 0.477 114 D N 2.770 123.166 120.400 -0.007 0.000 2.533 114 D HA -0.013 4.627 4.640 0.000 0.000 0.236 114 D C 1.036 177.331 176.300 -0.008 0.000 1.137 114 D CA 1.856 55.853 54.000 -0.005 0.000 0.867 114 D CB 0.964 41.762 40.800 -0.004 0.000 1.170 114 D HN 0.897 nan 8.370 nan 0.000 0.474 115 G N 3.188 111.982 108.800 -0.009 0.000 2.349 115 G HA2 -0.248 3.712 3.960 0.000 0.000 0.213 115 G HA3 -0.248 3.712 3.960 0.000 0.000 0.213 115 G C 0.491 175.380 174.900 -0.018 0.000 1.044 115 G CA -0.456 44.636 45.100 -0.013 0.000 0.633 115 G HN 0.519 nan 8.290 nan 0.000 0.506 116 N N 2.386 121.076 118.700 -0.016 0.000 2.479 116 N HA 0.327 5.067 4.740 0.000 0.000 0.257 116 N C -1.149 174.347 175.510 -0.022 0.000 1.232 116 N CA -0.519 52.519 53.050 -0.019 0.000 0.920 116 N CB 0.888 39.365 38.487 -0.016 0.000 1.105 116 N HN 0.073 nan 8.380 nan 0.000 0.444 117 P HA -0.229 nan 4.420 nan 0.000 0.221 117 P C 1.437 178.722 177.300 -0.025 0.000 1.160 117 P CA 1.461 64.538 63.100 -0.037 0.000 0.933 117 P CB 0.233 31.910 31.700 -0.038 0.000 0.793 118 I N -0.508 120.054 120.570 -0.014 0.000 2.090 118 I HA -0.143 4.027 4.170 0.000 0.000 0.236 118 I C -0.382 175.736 176.117 0.002 0.000 1.064 118 I CA 1.954 63.252 61.300 -0.003 0.000 1.324 118 I CB -2.142 35.859 38.000 0.000 0.000 1.044 118 I HN 0.082 nan 8.210 nan 0.000 0.399 119 P HA -0.107 nan 4.420 nan 0.000 0.219 119 P C 1.592 178.895 177.300 0.006 0.000 1.146 119 P CA 1.456 64.559 63.100 0.006 0.000 0.808 119 P CB 0.006 31.709 31.700 0.004 0.000 0.779 120 S N 0.757 116.455 115.700 -0.002 0.000 2.343 120 S HA -0.104 4.366 4.470 0.000 0.000 0.219 120 S C 2.320 176.922 174.600 0.003 0.000 1.033 120 S CA 1.508 59.705 58.200 -0.005 0.000 1.014 120 S CB -1.145 62.042 63.200 -0.021 0.000 0.915 120 S HN 0.217 nan 8.310 nan 0.000 0.435 121 A N 1.551 124.372 122.820 0.002 0.000 1.883 121 A HA -0.080 4.240 4.320 0.000 0.000 0.217 121 A C 2.106 179.708 177.584 0.031 0.000 1.186 121 A CA 1.352 53.403 52.037 0.023 0.000 0.624 121 A CB -0.883 18.133 19.000 0.026 0.000 0.822 121 A HN 0.466 nan 8.150 nan 0.000 0.444 122 I N -0.192 120.393 120.570 0.024 0.000 2.118 122 I HA -0.323 3.847 4.170 0.000 0.000 0.241 122 I C 2.608 178.742 176.117 0.027 0.000 1.070 122 I CA 1.423 62.738 61.300 0.026 0.000 1.327 122 I CB -0.308 37.707 38.000 0.025 0.000 1.034 122 I HN 0.356 nan 8.210 nan 0.000 0.405 123 A N 0.001 122.837 122.820 0.026 0.000 2.261 123 A HA 0.367 4.687 4.320 0.000 0.000 0.208 123 A C 1.680 179.280 177.584 0.028 0.000 1.223 123 A CA 1.023 53.078 52.037 0.029 0.000 0.833 123 A CB -0.489 18.527 19.000 0.027 0.000 0.830 123 A HN 0.460 nan 8.150 nan 0.000 0.483 124 A N -0.873 121.964 122.820 0.030 0.000 2.585 124 A HA 0.352 4.672 4.320 0.000 0.000 0.266 124 A C 0.541 178.146 177.584 0.035 0.000 1.178 124 A CA -0.052 52.005 52.037 0.034 0.000 0.966 124 A CB -0.051 18.973 19.000 0.039 0.000 1.170 124 A HN 0.316 nan 8.150 nan 0.000 0.558 125 N N 0.368 119.084 118.700 0.028 0.000 2.738 125 N HA -0.142 4.598 4.740 0.000 0.000 0.249 125 N C -0.197 175.332 175.510 0.033 0.000 1.047 125 N CA 1.328 54.389 53.050 0.019 0.000 0.707 125 N CB -1.217 37.273 38.487 0.006 0.000 0.937 125 N HN 0.601 nan 8.380 nan 0.000 0.545 126 S N -1.891 113.842 115.700 0.055 0.000 2.632 126 S HA 0.843 5.313 4.470 0.000 0.000 0.289 126 S C 0.366 175.030 174.600 0.106 0.000 1.115 126 S CA 0.077 58.336 58.200 0.098 0.000 0.889 126 S CB 2.044 65.343 63.200 0.164 0.000 1.116 126 S HN 0.358 nan 8.310 nan 0.000 0.486 127 G N 0.808 109.702 108.800 0.156 0.000 2.613 127 G HA2 0.633 4.593 3.960 0.000 0.000 0.303 127 G HA3 0.633 4.593 3.960 0.000 0.000 0.303 127 G C -1.192 173.843 174.900 0.225 0.000 1.312 127 G CA -0.693 44.493 45.100 0.144 0.000 1.036 127 G HN 0.604 nan 8.290 nan 0.000 0.513 128 I N 0.586 121.248 120.570 0.153 0.000 2.365 128 I HA 0.486 4.656 4.170 0.000 0.000 0.291 128 I C -0.241 175.991 176.117 0.192 0.000 1.004 128 I CA -0.128 61.226 61.300 0.091 0.000 1.311 128 I CB 0.787 38.803 38.000 0.025 0.000 1.401 128 I HN 0.566 nan 8.210 nan 0.000 0.491 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758