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 1mst_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVDLPVA 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 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 S N 0.641 116.396 115.700 0.092 0.000 2.605 2 S HA 0.347 4.817 4.470 0.000 0.000 0.324 2 S C -0.313 174.376 174.600 0.149 0.000 0.978 2 S CA 0.172 58.448 58.200 0.127 0.000 0.864 2 S CB 0.260 63.537 63.200 0.128 0.000 1.095 2 S HN 1.850 nan 8.310 nan 0.000 0.460 3 N N 3.247 122.046 118.700 0.164 0.000 2.336 3 N HA 0.107 4.848 4.740 0.000 0.000 0.189 3 N C -0.001 175.690 175.510 0.303 0.000 1.113 3 N CA -0.127 53.029 53.050 0.177 0.000 0.858 3 N CB -0.146 38.414 38.487 0.121 0.000 0.970 3 N HN 0.432 nan 8.380 nan 0.000 0.471 4 F N 3.334 123.348 119.950 0.106 0.000 2.661 4 F HA 0.292 4.819 4.527 0.000 0.000 0.356 4 F C 0.250 176.126 175.800 0.127 0.000 1.244 4 F CA -1.075 56.961 58.000 0.061 0.000 1.290 4 F CB -1.169 37.753 39.000 -0.130 0.000 1.677 4 F HN 0.014 nan 8.300 nan 0.000 0.649 5 T N 0.802 115.685 114.554 0.548 0.000 2.926 5 T HA 0.424 4.774 4.350 0.000 0.000 0.289 5 T C -0.365 174.686 174.700 0.585 0.000 1.054 5 T CA -1.025 61.305 62.100 0.383 0.000 1.015 5 T CB 2.027 71.049 68.868 0.257 0.000 1.167 5 T HN 0.497 nan 8.240 nan 0.000 0.526 6 Q N 0.754 120.767 119.800 0.356 0.000 2.340 6 Q HA 0.541 4.881 4.340 0.000 0.000 0.249 6 Q C -1.233 174.963 176.000 0.326 0.000 0.957 6 Q CA -0.780 55.212 55.803 0.315 0.000 0.882 6 Q CB 0.471 29.282 28.738 0.122 0.000 1.235 6 Q HN 0.759 nan 8.270 nan 0.000 0.439 7 F N -0.613 119.358 119.950 0.034 0.000 2.662 7 F HA 0.535 5.062 4.527 0.000 0.000 0.312 7 F C -1.322 174.433 175.800 -0.075 0.000 1.113 7 F CA -1.505 56.471 58.000 -0.040 0.000 0.951 7 F CB 0.942 39.885 39.000 -0.095 0.000 1.344 7 F HN 0.351 nan 8.300 nan 0.000 0.462 8 V N 3.486 123.440 119.914 0.067 0.000 2.408 8 V HA 0.307 4.427 4.120 0.000 0.000 0.267 8 V C 0.264 176.345 176.094 -0.023 0.000 1.047 8 V CA -0.219 62.039 62.300 -0.071 0.000 0.937 8 V CB 0.858 32.658 31.823 -0.039 0.000 0.999 8 V HN 1.060 nan 8.190 nan 0.000 0.472 9 L N 6.596 127.690 121.223 -0.215 0.000 2.095 9 L HA 0.297 4.637 4.340 0.000 0.000 0.204 9 L C 0.796 177.618 176.870 -0.080 0.000 1.080 9 L CA 1.744 56.511 54.840 -0.122 0.000 0.759 9 L CB 0.322 42.215 42.059 -0.276 0.000 0.914 9 L HN 0.603 nan 8.230 nan 0.000 0.439 10 V N 0.986 120.807 119.914 -0.154 0.000 2.376 10 V HA 0.282 4.402 4.120 0.000 0.000 0.287 10 V C -1.065 174.979 176.094 -0.084 0.000 1.015 10 V CA -0.876 61.361 62.300 -0.107 0.000 0.834 10 V CB 1.169 32.903 31.823 -0.150 0.000 1.001 10 V HN 0.109 nan 8.190 nan 0.000 0.428 11 D N 3.984 124.358 120.400 -0.043 0.000 2.441 11 D HA 0.186 4.826 4.640 0.000 0.000 0.221 11 D C 0.550 176.834 176.300 -0.027 0.000 1.156 11 D CA -0.022 53.958 54.000 -0.033 0.000 0.896 11 D CB 0.548 41.338 40.800 -0.017 0.000 1.028 11 D HN 0.368 nan 8.370 nan 0.000 0.509 12 N N 2.609 121.289 118.700 -0.033 0.000 2.327 12 N HA 0.195 4.935 4.740 0.000 0.000 0.231 12 N C 0.561 176.060 175.510 -0.018 0.000 1.130 12 N CA 0.227 53.263 53.050 -0.023 0.000 0.845 12 N CB 0.564 39.035 38.487 -0.026 0.000 1.073 12 N HN 0.661 nan 8.380 nan 0.000 0.496 13 G N 0.179 108.969 108.800 -0.017 0.000 2.324 13 G HA2 -0.191 3.769 3.960 0.000 0.000 0.292 13 G HA3 -0.191 3.769 3.960 0.000 0.000 0.292 13 G C 1.058 175.949 174.900 -0.015 0.000 1.079 13 G CA 0.536 45.628 45.100 -0.014 0.000 1.026 13 G HN 0.644 nan 8.290 nan 0.000 0.506 14 G N -1.266 107.523 108.800 -0.019 0.000 2.458 14 G HA2 -0.058 3.902 3.960 0.000 0.000 0.237 14 G HA3 -0.058 3.902 3.960 0.000 0.000 0.237 14 G C 0.925 175.812 174.900 -0.021 0.000 1.113 14 G CA 1.454 46.543 45.100 -0.019 0.000 0.655 14 G HN 2.529 nan 8.290 nan 0.000 0.513 15 T N -1.973 112.569 114.554 -0.020 0.000 2.853 15 T HA 0.643 4.993 4.350 0.000 0.000 0.317 15 T C 1.100 175.786 174.700 -0.024 0.000 1.059 15 T CA 0.669 62.757 62.100 -0.020 0.000 0.954 15 T CB 1.007 69.867 68.868 -0.014 0.000 0.994 15 T HN 2.234 nan 8.240 nan 0.000 0.479 16 G N 2.443 111.224 108.800 -0.031 0.000 2.131 16 G HA2 -0.166 3.794 3.960 0.000 0.000 0.201 16 G HA3 -0.166 3.794 3.960 0.000 0.000 0.201 16 G C -0.431 174.435 174.900 -0.057 0.000 1.000 16 G CA -0.675 44.403 45.100 -0.037 0.000 0.680 16 G HN 0.735 nan 8.290 nan 0.000 0.514 17 D N 0.045 120.406 120.400 -0.065 0.000 2.424 17 D HA 0.388 5.028 4.640 0.000 0.000 0.244 17 D C 0.661 176.875 176.300 -0.142 0.000 1.134 17 D CA 0.153 54.099 54.000 -0.091 0.000 0.881 17 D CB 1.705 42.461 40.800 -0.073 0.000 1.191 17 D HN 0.117 nan 8.370 nan 0.000 0.445 18 V N 2.723 122.505 119.914 -0.219 0.000 2.348 18 V HA 0.246 4.366 4.120 0.000 0.000 0.270 18 V C 0.692 176.589 176.094 -0.328 0.000 1.037 18 V CA -0.426 61.660 62.300 -0.357 0.000 0.872 18 V CB 1.031 32.432 31.823 -0.702 0.000 1.002 18 V HN 0.612 nan 8.190 nan 0.000 0.464 19 T N 4.253 118.652 114.554 -0.260 0.000 2.859 19 T HA 0.686 5.036 4.350 0.000 0.000 0.281 19 T C -0.818 173.717 174.700 -0.275 0.000 1.005 19 T CA -0.500 61.451 62.100 -0.249 0.000 1.025 19 T CB 1.715 70.495 68.868 -0.146 0.000 0.977 19 T HN 0.325 nan 8.240 nan 0.000 0.458 20 V N 3.195 122.872 119.914 -0.395 0.000 2.555 20 V HA 0.865 4.985 4.120 0.000 0.000 0.302 20 V C -0.008 176.007 176.094 -0.132 0.000 1.038 20 V CA -0.448 61.659 62.300 -0.323 0.000 0.887 20 V CB 1.497 32.985 31.823 -0.557 0.000 0.991 20 V HN 1.311 nan 8.190 nan 0.000 0.434 21 A N 6.721 129.581 122.820 0.066 0.000 2.413 21 A HA 0.942 5.262 4.320 0.000 0.000 0.307 21 A C -2.968 174.674 177.584 0.096 0.000 1.087 21 A CA -2.047 50.076 52.037 0.143 0.000 0.750 21 A CB 1.928 20.938 19.000 0.015 0.000 1.296 21 A HN 0.626 nan 8.150 nan 0.000 0.423 22 P HA 0.027 nan 4.420 nan 0.000 0.262 22 P C 0.530 177.577 177.300 -0.422 0.000 1.182 22 P CA 0.907 63.581 63.100 -0.710 0.000 0.761 22 P CB 0.721 31.735 31.700 -1.143 0.000 0.795 23 S N 0.783 116.291 115.700 -0.319 0.000 2.684 23 S HA 0.255 4.725 4.470 0.000 0.000 0.268 23 S C 0.278 174.828 174.600 -0.083 0.000 1.075 23 S CA -0.197 57.916 58.200 -0.146 0.000 1.184 23 S CB 0.046 63.223 63.200 -0.039 0.000 1.129 23 S HN 0.451 nan 8.310 nan 0.000 0.630 24 N N -0.563 118.104 118.700 -0.055 0.000 3.171 24 N HA 0.389 5.129 4.740 0.000 0.000 0.239 24 N C -2.061 173.570 175.510 0.201 0.000 1.275 24 N CA -0.510 52.578 53.050 0.064 0.000 0.920 24 N CB 1.031 39.560 38.487 0.069 0.000 1.554 24 N HN 0.014 nan 8.380 nan 0.000 0.504 25 F N 0.852 120.854 119.950 0.087 0.000 2.936 25 F HA 0.542 5.069 4.527 0.000 0.000 0.334 25 F C 0.210 176.032 175.800 0.036 0.000 1.170 25 F CA -0.253 57.803 58.000 0.092 0.000 1.104 25 F CB -0.124 38.975 39.000 0.165 0.000 1.216 25 F HN 0.583 nan 8.300 nan 0.000 0.518 26 A N 1.081 124.039 122.820 0.230 0.000 2.540 26 A HA 0.231 4.551 4.320 0.000 0.000 0.239 26 A C 1.054 178.700 177.584 0.102 0.000 1.061 26 A CA 0.729 52.833 52.037 0.112 0.000 0.758 26 A CB -0.176 18.872 19.000 0.080 0.000 0.991 26 A HN 0.512 nan 8.150 nan 0.000 0.502 27 N N 0.549 119.271 118.700 0.038 0.000 2.741 27 N HA -0.226 4.514 4.740 0.000 0.000 0.251 27 N C 0.876 176.408 175.510 0.038 0.000 1.112 27 N CA 2.071 55.136 53.050 0.026 0.000 0.750 27 N CB -1.482 37.028 38.487 0.039 0.000 1.119 27 N HN 2.151 nan 8.380 nan 0.000 0.561 28 G N -1.555 107.262 108.800 0.029 0.000 2.153 28 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 28 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 28 G C -0.062 175.002 174.900 0.273 0.000 0.994 28 G CA 0.431 45.573 45.100 0.071 0.000 0.698 28 G HN 0.485 nan 8.290 nan 0.000 0.521 29 V N 0.862 120.950 119.914 0.291 0.000 2.313 29 V HA 0.735 4.855 4.120 0.000 0.000 0.278 29 V C 0.752 176.910 176.094 0.107 0.000 1.017 29 V CA -0.511 61.899 62.300 0.183 0.000 0.823 29 V CB 1.232 33.132 31.823 0.128 0.000 1.010 29 V HN 1.034 nan 8.190 nan 0.000 0.443 30 A N 4.460 127.155 122.820 -0.208 0.000 2.450 30 A HA 0.549 4.869 4.320 0.000 0.000 0.255 30 A C 0.104 177.501 177.584 -0.313 0.000 1.096 30 A CA -0.061 51.492 52.037 -0.808 0.000 0.778 30 A CB 0.313 18.368 19.000 -1.575 0.000 1.031 30 A HN 0.860 nan 8.150 nan 0.000 0.494 31 E N 2.607 122.703 120.200 -0.173 0.000 2.256 31 E HA 0.516 4.866 4.350 0.000 0.000 0.267 31 E C -1.627 175.010 176.600 0.061 0.000 0.892 31 E CA -0.601 55.852 56.400 0.089 0.000 0.775 31 E CB 1.277 31.042 29.700 0.108 0.000 1.207 31 E HN 0.755 nan 8.360 nan 0.000 0.420 32 W N 5.375 126.769 121.300 0.158 0.000 2.998 32 W HA 0.412 5.072 4.660 0.000 0.000 0.335 32 W C -0.409 176.130 176.519 0.033 0.000 1.110 32 W CA -0.778 56.625 57.345 0.097 0.000 1.230 32 W CB 1.868 31.389 29.460 0.100 0.000 1.405 32 W HN 0.423 nan 8.180 nan 0.000 0.493 33 I N 0.499 121.192 120.570 0.205 0.000 2.969 33 I HA 0.586 4.756 4.170 0.000 0.000 0.307 33 I C 0.015 176.172 176.117 0.066 0.000 1.149 33 I CA -0.779 60.598 61.300 0.127 0.000 1.008 33 I CB 1.387 39.445 38.000 0.096 0.000 1.232 33 I HN 0.303 nan 8.210 nan 0.000 0.435 34 S N 2.657 118.394 115.700 0.063 0.000 2.645 34 S HA 0.241 4.711 4.470 0.000 0.000 0.266 34 S C 0.447 175.057 174.600 0.017 0.000 1.258 34 S CA -0.450 57.758 58.200 0.012 0.000 0.990 34 S CB 0.960 64.184 63.200 0.040 0.000 0.967 34 S HN 0.691 nan 8.310 nan 0.000 0.556 35 S N 1.683 117.378 115.700 -0.008 0.000 4.120 35 S HA 0.290 4.760 4.470 0.000 0.000 0.215 35 S C -0.572 174.031 174.600 0.005 0.000 1.347 35 S CA -0.486 57.710 58.200 -0.006 0.000 0.889 35 S CB -1.954 61.234 63.200 -0.020 0.000 1.585 35 S HN 0.691 nan 8.310 nan 0.000 0.447 36 N N -0.183 118.527 118.700 0.016 0.000 2.902 36 N HA 0.409 5.149 4.740 0.000 0.000 0.268 36 N C -1.036 174.480 175.510 0.009 0.000 1.450 36 N CA -0.901 52.158 53.050 0.015 0.000 0.819 36 N CB 1.127 39.632 38.487 0.029 0.000 1.540 36 N HN 0.322 nan 8.380 nan 0.000 0.545 37 S N -0.351 115.351 115.700 0.002 0.000 2.579 37 S HA 0.211 4.681 4.470 0.000 0.000 0.275 37 S C 1.054 175.656 174.600 0.004 0.000 1.345 37 S CA -0.285 57.915 58.200 0.000 0.000 1.031 37 S CB 1.309 64.506 63.200 -0.006 0.000 0.892 37 S HN 0.547 nan 8.310 nan 0.000 0.529 38 R N 1.426 121.930 120.500 0.007 0.000 2.159 38 R HA -0.086 4.254 4.340 0.000 0.000 0.237 38 R C 2.452 178.755 176.300 0.006 0.000 1.131 38 R CA 1.766 57.874 56.100 0.013 0.000 0.982 38 R CB -0.923 29.387 30.300 0.017 0.000 0.868 38 R HN 0.903 nan 8.270 nan 0.000 0.453 39 S N -1.019 114.679 115.700 -0.004 0.000 2.436 39 S HA -0.080 4.390 4.470 0.000 0.000 0.228 39 S C 1.376 175.952 174.600 -0.039 0.000 1.014 39 S CA 0.609 58.801 58.200 -0.014 0.000 0.950 39 S CB 0.061 63.253 63.200 -0.014 0.000 0.784 39 S HN 0.405 nan 8.310 nan 0.000 0.504 40 Q N 0.546 120.321 119.800 -0.042 0.000 2.194 40 Q HA 0.500 4.840 4.340 0.000 0.000 0.214 40 Q C 0.124 176.083 176.000 -0.068 0.000 0.838 40 Q CA -0.127 55.631 55.803 -0.074 0.000 0.972 40 Q CB 0.960 29.662 28.738 -0.061 0.000 1.131 40 Q HN 0.635 nan 8.270 nan 0.000 0.498 41 A N 0.433 123.237 122.820 -0.027 0.000 2.340 41 A HA 0.357 4.677 4.320 0.000 0.000 0.268 41 A C -0.920 176.673 177.584 0.013 0.000 1.100 41 A CA -0.254 51.801 52.037 0.031 0.000 0.803 41 A CB 0.174 19.205 19.000 0.052 0.000 1.043 41 A HN 0.181 nan 8.150 nan 0.000 0.488 42 Y N 0.818 121.092 120.300 -0.043 0.000 2.336 42 Y HA 0.412 4.962 4.550 0.000 0.000 0.331 42 Y C 0.755 176.652 175.900 -0.006 0.000 1.211 42 Y CA 0.896 58.970 58.100 -0.043 0.000 1.346 42 Y CB 0.943 39.365 38.460 -0.063 0.000 1.271 42 Y HN 0.676 nan 8.280 nan 0.000 0.538 43 K N 1.733 122.228 120.400 0.157 0.000 2.468 43 K HA 0.741 5.061 4.320 0.000 0.000 0.252 43 K C -2.197 174.512 176.600 0.181 0.000 0.932 43 K CA -0.631 55.752 56.287 0.160 0.000 0.794 43 K CB 1.593 34.169 32.500 0.128 0.000 1.241 43 K HN 0.467 nan 8.250 nan 0.000 0.428 44 V N 2.638 122.701 119.914 0.249 0.000 2.638 44 V HA 0.506 4.626 4.120 0.000 0.000 0.306 44 V C -0.620 175.728 176.094 0.423 0.000 1.052 44 V CA -0.671 61.788 62.300 0.266 0.000 0.885 44 V CB 1.869 33.797 31.823 0.177 0.000 0.999 44 V HN 1.004 nan 8.190 nan 0.000 0.424 45 T N 0.319 115.070 114.554 0.328 0.000 2.906 45 T HA 0.744 5.094 4.350 0.000 0.000 0.295 45 T C -0.887 173.988 174.700 0.291 0.000 1.061 45 T CA -0.786 61.512 62.100 0.331 0.000 1.000 45 T CB 1.780 70.775 68.868 0.212 0.000 1.103 45 T HN 0.909 nan 8.240 nan 0.000 0.486 46 C N 2.672 122.140 119.300 0.280 0.000 2.811 46 C HA 0.885 5.345 4.460 0.000 0.000 0.352 46 C C -0.856 174.217 174.990 0.138 0.000 1.098 46 C CA 0.096 59.246 59.018 0.221 0.000 1.295 46 C CB 0.476 28.387 27.740 0.286 0.000 1.758 46 C HN 1.444 nan 8.230 nan 0.000 0.488 47 S N 4.198 119.973 115.700 0.124 0.000 2.556 47 S HA 0.883 5.353 4.470 0.000 0.000 0.271 47 S C -1.364 173.232 174.600 -0.007 0.000 1.135 47 S CA -0.587 57.655 58.200 0.071 0.000 0.858 47 S CB 1.407 64.647 63.200 0.068 0.000 1.114 47 S HN 1.276 nan 8.310 nan 0.000 0.468 48 V N 1.610 121.462 119.914 -0.103 0.000 2.656 48 V HA 0.854 4.974 4.120 0.000 0.000 0.307 48 V C -0.211 175.771 176.094 -0.186 0.000 1.051 48 V CA -0.912 61.204 62.300 -0.307 0.000 0.893 48 V CB 1.366 32.879 31.823 -0.516 0.000 0.999 48 V HN 1.192 nan 8.190 nan 0.000 0.426 49 R N 2.389 122.782 120.500 -0.178 0.000 2.698 49 R HA 0.653 4.993 4.340 0.000 0.000 0.275 49 R C -1.020 175.213 176.300 -0.111 0.000 1.001 49 R CA -0.902 55.132 56.100 -0.110 0.000 0.896 49 R CB 2.118 32.381 30.300 -0.062 0.000 1.218 49 R HN 0.604 nan 8.270 nan 0.000 0.462 50 Q N 1.915 121.663 119.800 -0.086 0.000 2.452 50 Q HA 0.103 4.443 4.340 0.000 0.000 0.230 50 Q C 0.427 176.397 176.000 -0.050 0.000 1.180 50 Q CA 0.052 55.811 55.803 -0.074 0.000 0.914 50 Q CB 0.941 29.638 28.738 -0.068 0.000 1.408 50 Q HN 0.853 nan 8.270 nan 0.000 0.520 51 S N 1.559 117.234 115.700 -0.042 0.000 2.351 51 S HA -0.124 4.346 4.470 0.000 0.000 0.220 51 S C 1.100 175.690 174.600 -0.015 0.000 1.035 51 S CA 0.960 59.147 58.200 -0.023 0.000 1.031 51 S CB -0.245 62.948 63.200 -0.012 0.000 0.928 51 S HN 0.536 nan 8.310 nan 0.000 0.433 52 S N -0.276 115.416 115.700 -0.013 0.000 2.786 52 S HA 0.756 5.226 4.470 0.000 0.000 0.307 52 S C 1.063 175.654 174.600 -0.016 0.000 1.121 52 S CA -0.229 57.967 58.200 -0.006 0.000 0.975 52 S CB 1.162 64.367 63.200 0.008 0.000 1.220 52 S HN 0.589 nan 8.310 nan 0.000 0.550 53 A N -0.019 122.796 122.820 -0.008 0.000 2.066 53 A HA 0.153 4.473 4.320 0.000 0.000 0.218 53 A C 1.714 179.277 177.584 -0.036 0.000 1.157 53 A CA 0.872 52.899 52.037 -0.016 0.000 0.670 53 A CB -0.481 18.519 19.000 0.000 0.000 0.804 53 A HN 0.815 nan 8.150 nan 0.000 0.453 54 Q N -0.843 118.945 119.800 -0.021 0.000 2.171 54 Q HA 0.210 4.550 4.340 0.000 0.000 0.218 54 Q C -0.866 175.097 176.000 -0.060 0.000 0.822 54 Q CA -0.193 55.577 55.803 -0.054 0.000 0.987 54 Q CB 0.486 29.270 28.738 0.077 0.000 1.144 54 Q HN 0.697 nan 8.270 nan 0.000 0.494 55 N N 0.249 118.927 118.700 -0.038 0.000 2.312 55 N HA 0.535 5.275 4.740 0.000 0.000 0.296 55 N C -1.196 174.290 175.510 -0.040 0.000 1.193 55 N CA -0.752 52.286 53.050 -0.021 0.000 0.773 55 N CB 1.752 40.244 38.487 0.009 0.000 1.435 55 N HN -0.138 nan 8.380 nan 0.000 0.484 56 R N 0.777 121.261 120.500 -0.028 0.000 2.686 56 R HA 0.431 4.771 4.340 0.000 0.000 0.283 56 R C -1.196 175.084 176.300 -0.033 0.000 0.978 56 R CA -0.820 55.241 56.100 -0.066 0.000 0.897 56 R CB 2.305 32.552 30.300 -0.088 0.000 1.192 56 R HN 0.379 nan 8.270 nan 0.000 0.457 57 K N 2.696 123.045 120.400 -0.085 0.000 2.426 57 K HA 0.323 4.643 4.320 0.000 0.000 0.254 57 K C -1.532 175.027 176.600 -0.069 0.000 0.936 57 K CA -0.581 55.700 56.287 -0.010 0.000 0.801 57 K CB 1.131 33.635 32.500 0.005 0.000 1.139 57 K HN 0.454 nan 8.250 nan 0.000 0.424 58 Y N 1.303 121.610 120.300 0.012 0.000 2.323 58 Y HA 0.274 4.824 4.550 0.000 0.000 0.331 58 Y C 0.122 176.036 175.900 0.023 0.000 1.092 58 Y CA -0.235 57.875 58.100 0.017 0.000 1.150 58 Y CB 2.264 40.730 38.460 0.010 0.000 1.200 58 Y HN 0.396 nan 8.280 nan 0.000 0.472 59 T N 5.562 120.216 114.554 0.167 0.000 2.815 59 T HA 0.598 4.948 4.350 0.000 0.000 0.289 59 T C -0.547 174.234 174.700 0.134 0.000 1.000 59 T CA -0.483 61.689 62.100 0.121 0.000 0.958 59 T CB 0.189 69.107 68.868 0.082 0.000 0.944 59 T HN 0.358 nan 8.240 nan 0.000 0.442 60 I N 3.245 123.886 120.570 0.118 0.000 2.509 60 I HA 0.517 4.687 4.170 0.000 0.000 0.293 60 I C -0.170 176.010 176.117 0.105 0.000 1.020 60 I CA -0.854 60.512 61.300 0.110 0.000 1.088 60 I CB 1.935 39.978 38.000 0.072 0.000 1.267 60 I HN 0.287 nan 8.210 nan 0.000 0.430 61 K N 5.101 125.577 120.400 0.126 0.000 2.468 61 K HA 0.788 5.108 4.320 0.000 0.000 0.252 61 K C -1.575 175.111 176.600 0.143 0.000 0.932 61 K CA -0.799 55.570 56.287 0.136 0.000 0.794 61 K CB 3.220 35.810 32.500 0.151 0.000 1.241 61 K HN 0.230 nan 8.250 nan 0.000 0.428 62 V N 1.867 121.862 119.914 0.135 0.000 2.709 62 V HA 0.340 4.460 4.120 0.000 0.000 0.308 62 V C -0.888 175.259 176.094 0.088 0.000 1.062 62 V CA -0.870 61.501 62.300 0.118 0.000 0.901 62 V CB 2.045 33.927 31.823 0.099 0.000 1.003 62 V HN 0.741 nan 8.190 nan 0.000 0.425 63 E N 2.581 122.805 120.200 0.040 0.000 2.185 63 E HA 0.557 4.907 4.350 0.000 0.000 0.261 63 E C -1.503 174.993 176.600 -0.173 0.000 0.879 63 E CA -0.543 55.783 56.400 -0.124 0.000 0.756 63 E CB 2.581 32.212 29.700 -0.116 0.000 1.152 63 E HN 0.422 nan 8.360 nan 0.000 0.416 64 V N 5.788 125.558 119.914 -0.239 0.000 2.334 64 V HA 0.327 4.447 4.120 0.000 0.000 0.281 64 V C -2.039 173.790 176.094 -0.441 0.000 1.016 64 V CA -1.641 60.449 62.300 -0.350 0.000 0.832 64 V CB 1.139 32.913 31.823 -0.082 0.000 0.999 64 V HN 0.552 nan 8.190 nan 0.000 0.439 65 P HA 0.407 nan 4.420 nan 0.000 0.285 65 P C -1.250 175.662 177.300 -0.645 0.000 1.269 65 P CA -0.954 61.812 63.100 -0.557 0.000 0.844 65 P CB 1.898 33.305 31.700 -0.489 0.000 1.094 66 K N 2.388 122.291 120.400 -0.829 0.000 2.404 66 K HA 0.298 4.618 4.320 0.000 0.000 0.257 66 K C -0.425 175.816 176.600 -0.598 0.000 1.026 66 K CA -0.850 54.853 56.287 -0.973 0.000 0.951 66 K CB -0.431 30.831 32.500 -2.062 0.000 1.203 66 K HN 0.326 nan 8.250 nan 0.000 0.446 67 V N 1.632 121.321 119.914 -0.375 0.000 2.811 67 V HA 0.825 4.945 4.120 0.000 0.000 0.302 67 V C 0.081 176.061 176.094 -0.190 0.000 1.063 67 V CA -0.057 62.100 62.300 -0.238 0.000 1.088 67 V CB 0.630 32.362 31.823 -0.152 0.000 0.982 67 V HN 0.817 nan 8.190 nan 0.000 0.485 68 A N 3.097 125.834 122.820 -0.138 0.000 2.599 68 A HA 0.807 5.127 4.320 0.000 0.000 0.290 68 A C -0.369 177.177 177.584 -0.064 0.000 1.101 68 A CA -0.529 51.451 52.037 -0.095 0.000 0.674 68 A CB 1.553 20.496 19.000 -0.095 0.000 1.277 68 A HN 0.976 nan 8.150 nan 0.000 0.419 69 T N 1.515 116.043 114.554 -0.043 0.000 2.791 69 T HA 0.568 4.918 4.350 0.000 0.000 0.288 69 T C -0.469 174.219 174.700 -0.021 0.000 0.999 69 T CA -0.169 61.913 62.100 -0.030 0.000 0.952 69 T CB 1.119 69.973 68.868 -0.024 0.000 0.938 69 T HN 0.671 nan 8.240 nan 0.000 0.444 70 Q N 2.207 121.997 119.800 -0.017 0.000 2.312 70 Q HA 0.468 4.809 4.340 0.000 0.000 0.263 70 Q C -0.976 175.021 176.000 -0.005 0.000 0.995 70 Q CA -0.635 55.163 55.803 -0.009 0.000 0.853 70 Q CB 1.198 29.932 28.738 -0.007 0.000 1.300 70 Q HN 0.494 nan 8.270 nan 0.000 0.448 71 T N 3.393 117.946 114.554 -0.002 0.000 2.747 71 T HA 0.344 4.694 4.350 0.000 0.000 0.301 71 T C -0.755 173.946 174.700 0.002 0.000 0.952 71 T CA -0.344 61.755 62.100 -0.001 0.000 0.983 71 T CB 0.401 69.269 68.868 0.000 0.000 0.930 71 T HN 0.361 nan 8.240 nan 0.000 0.494 72 V N 2.812 122.727 119.914 0.001 0.000 2.409 72 V HA 0.628 4.748 4.120 0.000 0.000 0.291 72 V C 1.115 177.210 176.094 0.003 0.000 1.020 72 V CA -0.612 61.689 62.300 0.003 0.000 0.848 72 V CB 1.043 32.868 31.823 0.003 0.000 0.990 72 V HN 1.089 nan 8.190 nan 0.000 0.430 73 G N 3.654 112.456 108.800 0.003 0.000 2.249 73 G HA2 0.037 3.997 3.960 0.000 0.000 0.273 73 G HA3 0.037 3.997 3.960 0.000 0.000 0.273 73 G C 1.153 176.054 174.900 0.002 0.000 1.036 73 G CA 0.663 45.764 45.100 0.003 0.000 0.824 73 G HN 2.317 nan 8.290 nan 0.000 0.504 74 G N -3.358 105.443 108.800 0.002 0.000 2.179 74 G HA2 -0.019 3.941 3.960 0.000 0.000 0.260 74 G HA3 -0.019 3.941 3.960 0.000 0.000 0.260 74 G C 0.370 175.270 174.900 0.000 0.000 0.977 74 G CA 0.674 45.775 45.100 0.001 0.000 0.641 74 G HN 1.701 nan 8.290 nan 0.000 0.533 75 V N 0.669 120.583 119.914 -0.000 0.000 2.581 75 V HA 0.565 4.685 4.120 0.000 0.000 0.303 75 V C -0.501 175.592 176.094 -0.002 0.000 1.041 75 V CA -1.032 61.267 62.300 -0.001 0.000 0.907 75 V CB 1.938 33.760 31.823 -0.001 0.000 0.994 75 V HN 0.165 nan 8.190 nan 0.000 0.442 76 D N 3.992 124.390 120.400 -0.004 0.000 2.280 76 D HA 0.566 5.206 4.640 0.000 0.000 0.243 76 D C -0.539 175.757 176.300 -0.007 0.000 1.129 76 D CA 0.203 54.199 54.000 -0.006 0.000 0.848 76 D CB 1.230 42.026 40.800 -0.007 0.000 1.107 76 D HN 0.306 nan 8.370 nan 0.000 0.471 77 L N 4.238 125.456 121.223 -0.009 0.000 2.365 77 L HA 0.434 4.774 4.340 0.000 0.000 0.273 77 L C -2.250 174.610 176.870 -0.016 0.000 1.000 77 L CA -2.089 52.745 54.840 -0.010 0.000 0.819 77 L CB 2.472 44.526 42.059 -0.007 0.000 1.284 77 L HN 0.114 nan 8.230 nan 0.000 0.418 78 P HA 0.162 nan 4.420 nan 0.000 0.276 78 P C -0.785 176.496 177.300 -0.031 0.000 1.253 78 P CA 0.077 63.161 63.100 -0.026 0.000 0.766 78 P CB 2.139 33.826 31.700 -0.022 0.000 0.845 79 V N 2.761 122.649 119.914 -0.044 0.000 3.165 79 V HA 0.769 4.889 4.120 0.000 0.000 0.309 79 V C -1.119 174.925 176.094 -0.083 0.000 1.267 79 V CA -1.047 61.224 62.300 -0.048 0.000 1.067 79 V CB 2.469 34.272 31.823 -0.033 0.000 1.082 79 V HN 0.627 nan 8.190 nan 0.000 0.451 80 A N 0.620 123.387 122.820 -0.088 0.000 2.291 80 A HA 0.782 5.102 4.320 0.000 0.000 0.311 80 A C 0.699 178.204 177.584 -0.132 0.000 1.224 80 A CA 0.247 52.193 52.037 -0.152 0.000 0.821 80 A CB 1.345 20.256 19.000 -0.149 0.000 1.172 80 A HN 1.551 nan 8.150 nan 0.000 0.494 81 A N 3.115 125.804 122.820 -0.218 0.000 1.940 81 A HA 0.231 4.551 4.320 0.000 0.000 0.219 81 A C 0.826 178.432 177.584 0.037 0.000 1.176 81 A CA 1.670 53.630 52.037 -0.127 0.000 0.631 81 A CB -0.334 18.534 19.000 -0.221 0.000 0.814 81 A HN 1.498 nan 8.150 nan 0.000 0.446 82 W N -3.675 117.601 121.300 -0.042 0.000 2.982 82 W HA 0.699 5.359 4.660 0.000 0.000 0.344 82 W C -1.288 175.171 176.519 -0.100 0.000 1.215 82 W CA -1.156 56.166 57.345 -0.039 0.000 1.182 82 W CB 0.399 29.846 29.460 -0.021 0.000 1.437 82 W HN -0.092 nan 8.180 nan 0.000 0.570 83 R N 1.108 121.800 120.500 0.319 0.000 2.744 83 R HA 0.540 4.880 4.340 0.000 0.000 0.279 83 R C -0.820 175.465 176.300 -0.025 0.000 0.977 83 R CA -0.795 55.295 56.100 -0.017 0.000 0.906 83 R CB 2.630 32.718 30.300 -0.353 0.000 1.197 83 R HN 0.427 nan 8.270 nan 0.000 0.463 84 S N 1.499 117.135 115.700 -0.107 0.000 2.509 84 S HA 0.527 4.997 4.470 0.000 0.000 0.297 84 S C -1.395 173.024 174.600 -0.301 0.000 1.118 84 S CA -0.464 57.703 58.200 -0.056 0.000 1.074 84 S CB 0.514 63.772 63.200 0.098 0.000 1.038 84 S HN 0.421 nan 8.310 nan 0.000 0.498 85 Y N 3.466 123.810 120.300 0.072 0.000 2.328 85 Y HA 0.545 5.095 4.550 0.000 0.000 0.336 85 Y C -0.207 175.724 175.900 0.052 0.000 0.960 85 Y CA -0.914 57.222 58.100 0.060 0.000 1.134 85 Y CB 1.456 39.947 38.460 0.050 0.000 1.166 85 Y HN 0.563 nan 8.280 nan 0.000 0.464 86 L N 4.547 125.878 121.223 0.180 0.000 2.295 86 L HA 0.559 4.899 4.340 0.000 0.000 0.285 86 L C -0.953 175.997 176.870 0.133 0.000 1.035 86 L CA -0.283 54.633 54.840 0.127 0.000 0.806 86 L CB 1.050 43.163 42.059 0.090 0.000 1.214 86 L HN 0.666 nan 8.230 nan 0.000 0.426 87 N N 6.249 125.011 118.700 0.103 0.000 2.519 87 N HA 0.478 5.219 4.740 0.000 0.000 0.286 87 N C -1.609 173.941 175.510 0.066 0.000 1.079 87 N CA -0.351 52.752 53.050 0.089 0.000 0.878 87 N CB 1.447 39.980 38.487 0.077 0.000 1.375 87 N HN 0.814 nan 8.380 nan 0.000 0.514 88 M N 0.765 120.404 119.600 0.065 0.000 2.395 88 M HA 0.612 5.092 4.480 0.000 0.000 0.307 88 M C -1.167 175.171 176.300 0.063 0.000 1.091 88 M CA -0.645 54.687 55.300 0.053 0.000 0.919 88 M CB 2.641 35.264 32.600 0.038 0.000 1.662 88 M HN 0.044 nan 8.290 nan 0.000 0.440 89 E N 2.793 123.027 120.200 0.058 0.000 2.191 89 E HA 0.578 4.928 4.350 0.000 0.000 0.263 89 E C -1.876 174.766 176.600 0.071 0.000 0.881 89 E CA -0.882 55.560 56.400 0.071 0.000 0.757 89 E CB 2.973 32.707 29.700 0.056 0.000 1.147 89 E HN 0.644 nan 8.360 nan 0.000 0.414 90 L N 2.748 124.035 121.223 0.106 0.000 2.319 90 L HA 0.404 4.744 4.340 0.000 0.000 0.281 90 L C -0.967 175.988 176.870 0.142 0.000 1.005 90 L CA -0.089 54.811 54.840 0.101 0.000 0.828 90 L CB 1.764 43.862 42.059 0.064 0.000 1.227 90 L HN 0.358 nan 8.230 nan 0.000 0.415 91 T N 6.793 121.404 114.554 0.095 0.000 2.743 91 T HA 0.613 4.963 4.350 0.000 0.000 0.292 91 T C -0.103 174.648 174.700 0.086 0.000 0.972 91 T CA -0.010 62.142 62.100 0.087 0.000 0.967 91 T CB 0.371 69.274 68.868 0.057 0.000 0.926 91 T HN 0.414 nan 8.240 nan 0.000 0.459 92 I N 6.210 126.840 120.570 0.101 0.000 2.436 92 I HA 0.361 4.531 4.170 0.000 0.000 0.289 92 I C -2.137 174.017 176.117 0.061 0.000 1.010 92 I CA -2.815 58.538 61.300 0.089 0.000 1.098 92 I CB 2.518 40.593 38.000 0.124 0.000 1.266 92 I HN 0.332 nan 8.210 nan 0.000 0.434 93 P HA 0.120 nan 4.420 nan 0.000 0.272 93 P C 0.914 178.191 177.300 -0.039 0.000 1.223 93 P CA -0.161 62.977 63.100 0.064 0.000 0.784 93 P CB 0.983 32.802 31.700 0.198 0.000 0.923 94 I N -2.507 117.910 120.570 -0.255 0.000 2.916 94 I HA -0.136 4.034 4.170 0.000 0.000 0.267 94 I C 1.018 176.885 176.117 -0.417 0.000 1.263 94 I CA 1.239 62.311 61.300 -0.379 0.000 1.471 94 I CB -0.935 36.764 38.000 -0.502 0.000 1.089 94 I HN -0.017 nan 8.210 nan 0.000 0.468 95 F N 2.408 122.368 119.950 0.017 0.000 2.780 95 F HA 0.372 4.899 4.527 0.000 0.000 0.299 95 F C 1.804 177.613 175.800 0.015 0.000 1.146 95 F CA -0.112 57.897 58.000 0.014 0.000 1.428 95 F CB -0.596 38.410 39.000 0.011 0.000 1.115 95 F HN 0.016 nan 8.300 nan 0.000 0.583 96 A N 1.150 124.046 122.820 0.127 0.000 2.451 96 A HA 0.395 4.715 4.320 0.000 0.000 0.266 96 A C 0.816 178.435 177.584 0.059 0.000 1.119 96 A CA -0.116 51.975 52.037 0.090 0.000 0.786 96 A CB -0.459 18.583 19.000 0.069 0.000 1.061 96 A HN 0.301 nan 8.150 nan 0.000 0.503 97 T N 0.972 115.560 114.554 0.057 0.000 2.732 97 T HA 0.150 4.500 4.350 0.000 0.000 0.287 97 T C 1.044 175.761 174.700 0.029 0.000 0.993 97 T CA -0.170 61.954 62.100 0.040 0.000 0.966 97 T CB 0.299 69.190 68.868 0.038 0.000 1.047 97 T HN 0.499 nan 8.240 nan 0.000 0.527 98 N N 0.773 119.486 118.700 0.022 0.000 2.166 98 N HA -0.106 4.634 4.740 0.000 0.000 0.186 98 N C 2.238 177.754 175.510 0.009 0.000 1.019 98 N CA 1.655 54.714 53.050 0.015 0.000 0.856 98 N CB -0.768 37.727 38.487 0.013 0.000 0.993 98 N HN 0.811 nan 8.380 nan 0.000 0.426 99 S N 0.128 115.835 115.700 0.011 0.000 2.402 99 S HA -0.060 4.410 4.470 0.000 0.000 0.229 99 S C 1.362 175.966 174.600 0.007 0.000 1.021 99 S CA 0.877 59.081 58.200 0.007 0.000 0.974 99 S CB -0.146 63.059 63.200 0.008 0.000 0.800 99 S HN 0.134 nan 8.310 nan 0.000 0.484 100 D N 1.315 121.724 120.400 0.015 0.000 2.117 100 D HA -0.001 4.639 4.640 0.000 0.000 0.198 100 D C 2.021 178.326 176.300 0.009 0.000 0.982 100 D CA 1.053 55.064 54.000 0.018 0.000 0.828 100 D CB -0.607 40.214 40.800 0.034 0.000 0.967 100 D HN 0.447 nan 8.370 nan 0.000 0.464 101 C N 0.973 120.277 119.300 0.006 0.000 2.440 101 C HA -0.043 4.417 4.460 0.000 0.000 0.278 101 C C 2.510 177.483 174.990 -0.029 0.000 1.295 101 C CA 0.229 59.241 59.018 -0.010 0.000 1.738 101 C CB -0.723 27.014 27.740 -0.006 0.000 1.987 101 C HN 0.402 nan 8.230 nan 0.000 0.492 102 E N 0.385 120.572 120.200 -0.022 0.000 2.153 102 E HA -0.197 4.153 4.350 0.000 0.000 0.194 102 E C 1.908 178.491 176.600 -0.028 0.000 0.988 102 E CA 0.823 57.206 56.400 -0.029 0.000 0.811 102 E CB -0.160 29.528 29.700 -0.020 0.000 0.746 102 E HN 0.439 nan 8.360 nan 0.000 0.466 103 L N 0.672 121.883 121.223 -0.019 0.000 2.093 103 L HA -0.148 4.192 4.340 0.000 0.000 0.208 103 L C 2.034 178.889 176.870 -0.024 0.000 1.085 103 L CA 1.392 56.222 54.840 -0.017 0.000 0.755 103 L CB -0.255 41.800 42.059 -0.008 0.000 0.904 103 L HN 0.150 nan 8.230 nan 0.000 0.435 104 I N -2.056 118.497 120.570 -0.028 0.000 2.179 104 I HA -0.282 3.888 4.170 0.000 0.000 0.242 104 I C 2.329 178.414 176.117 -0.054 0.000 1.088 104 I CA 0.908 62.185 61.300 -0.037 0.000 1.357 104 I CB -0.425 37.549 38.000 -0.043 0.000 1.051 104 I HN -0.003 nan 8.210 nan 0.000 0.409 105 V N 1.062 120.936 119.914 -0.067 0.000 2.287 105 V HA -0.307 3.813 4.120 0.000 0.000 0.248 105 V C 2.447 178.505 176.094 -0.060 0.000 1.053 105 V CA 1.918 64.170 62.300 -0.079 0.000 1.027 105 V CB -0.708 31.062 31.823 -0.087 0.000 0.646 105 V HN 0.391 nan 8.190 nan 0.000 0.447 106 K N 0.079 120.452 120.400 -0.046 0.000 2.097 106 K HA -0.133 4.187 4.320 0.000 0.000 0.206 106 K C 2.288 178.868 176.600 -0.032 0.000 1.049 106 K CA 1.431 57.696 56.287 -0.037 0.000 0.933 106 K CB -0.402 32.081 32.500 -0.028 0.000 0.717 106 K HN 0.491 nan 8.250 nan 0.000 0.442 107 A N 1.343 124.145 122.820 -0.030 0.000 1.902 107 A HA -0.151 4.169 4.320 0.000 0.000 0.217 107 A C 2.126 179.693 177.584 -0.028 0.000 1.181 107 A CA 1.407 53.429 52.037 -0.025 0.000 0.623 107 A CB -0.416 18.572 19.000 -0.021 0.000 0.818 107 A HN 0.174 nan 8.150 nan 0.000 0.443 108 M N -0.200 119.378 119.600 -0.037 0.000 2.117 108 M HA -0.223 4.257 4.480 0.000 0.000 0.262 108 M C 2.447 178.724 176.300 -0.037 0.000 1.065 108 M CA 1.848 57.125 55.300 -0.039 0.000 1.114 108 M CB -0.543 32.024 32.600 -0.055 0.000 1.361 108 M HN 0.649 nan 8.290 nan 0.000 0.408 109 Q N -0.307 119.468 119.800 -0.041 0.000 2.172 109 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 109 Q C 2.078 178.062 176.000 -0.028 0.000 0.964 109 Q CA 1.417 57.198 55.803 -0.037 0.000 0.855 109 Q CB -0.676 28.036 28.738 -0.043 0.000 0.918 109 Q HN 0.560 nan 8.270 nan 0.000 0.444 110 G N 2.017 110.802 108.800 -0.025 0.000 2.408 110 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 110 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 110 G C 1.454 176.344 174.900 -0.018 0.000 1.150 110 G CA 0.676 45.764 45.100 -0.020 0.000 0.776 110 G HN 0.279 nan 8.290 nan 0.000 0.542 111 L N 0.173 121.385 121.223 -0.018 0.000 2.042 111 L HA 0.055 4.395 4.340 0.000 0.000 0.210 111 L C 2.200 179.062 176.870 -0.013 0.000 1.076 111 L CA 1.582 56.413 54.840 -0.015 0.000 0.749 111 L CB -0.147 41.904 42.059 -0.014 0.000 0.893 111 L HN 0.194 nan 8.230 nan 0.000 0.432 112 L N -0.824 120.391 121.223 -0.014 0.000 2.628 112 L HA 0.123 4.463 4.340 0.000 0.000 0.229 112 L C 0.895 177.759 176.870 -0.010 0.000 1.137 112 L CA -0.230 54.605 54.840 -0.010 0.000 0.909 112 L CB -0.395 41.658 42.059 -0.009 0.000 1.137 112 L HN 0.094 nan 8.230 nan 0.000 0.470 113 K N 1.286 121.678 120.400 -0.013 0.000 2.436 113 K HA -0.022 4.298 4.320 0.000 0.000 0.275 113 K C -0.253 176.341 176.600 -0.010 0.000 0.999 113 K CA -0.367 55.913 56.287 -0.012 0.000 0.980 113 K CB 0.535 33.026 32.500 -0.014 0.000 0.919 113 K HN -0.065 nan 8.250 nan 0.000 0.484 114 D N 2.036 122.431 120.400 -0.008 0.000 2.533 114 D HA 0.019 4.659 4.640 0.000 0.000 0.236 114 D C 1.106 177.400 176.300 -0.009 0.000 1.137 114 D CA 1.773 55.769 54.000 -0.006 0.000 0.867 114 D CB 0.805 41.602 40.800 -0.004 0.000 1.170 114 D HN 0.826 nan 8.370 nan 0.000 0.474 115 G N 2.624 111.419 108.800 -0.009 0.000 2.268 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 115 G C 0.590 175.479 174.900 -0.019 0.000 1.010 115 G CA -0.231 44.860 45.100 -0.014 0.000 0.618 115 G HN 0.522 nan 8.290 nan 0.000 0.516 116 N N 1.675 120.364 118.700 -0.018 0.000 2.467 116 N HA 0.429 5.169 4.740 0.000 0.000 0.262 116 N C -0.984 174.511 175.510 -0.026 0.000 1.234 116 N CA -1.248 51.789 53.050 -0.021 0.000 0.952 116 N CB 0.798 39.274 38.487 -0.018 0.000 1.158 116 N HN 0.033 nan 8.380 nan 0.000 0.463 117 P HA -0.167 nan 4.420 nan 0.000 0.214 117 P C 1.356 178.638 177.300 -0.029 0.000 1.172 117 P CA 1.372 64.447 63.100 -0.042 0.000 0.925 117 P CB 0.195 31.868 31.700 -0.045 0.000 0.793 118 I N -0.131 120.428 120.570 -0.017 0.000 2.091 118 I HA -0.195 3.975 4.170 0.000 0.000 0.239 118 I C -0.412 175.705 176.117 -0.000 0.000 1.061 118 I CA 2.182 63.478 61.300 -0.006 0.000 1.317 118 I CB -2.045 35.953 38.000 -0.003 0.000 1.031 118 I HN 0.110 nan 8.210 nan 0.000 0.401 119 P HA -0.087 nan 4.420 nan 0.000 0.220 119 P C 1.591 178.894 177.300 0.005 0.000 1.148 119 P CA 1.430 64.533 63.100 0.004 0.000 0.803 119 P CB 0.002 31.703 31.700 0.002 0.000 0.782 120 S N 0.377 116.075 115.700 -0.003 0.000 2.368 120 S HA -0.059 4.411 4.470 0.000 0.000 0.224 120 S C 2.239 176.844 174.600 0.008 0.000 1.029 120 S CA 1.313 59.511 58.200 -0.003 0.000 0.988 120 S CB -0.907 62.281 63.200 -0.020 0.000 0.838 120 S HN 0.196 nan 8.310 nan 0.000 0.462 121 A N 1.758 124.582 122.820 0.007 0.000 1.858 121 A HA -0.037 4.283 4.320 0.000 0.000 0.216 121 A C 2.073 179.677 177.584 0.033 0.000 1.190 121 A CA 1.226 53.281 52.037 0.029 0.000 0.617 121 A CB -0.812 18.205 19.000 0.028 0.000 0.827 121 A HN 0.459 nan 8.150 nan 0.000 0.443 122 I N -0.044 120.540 120.570 0.024 0.000 2.151 122 I HA -0.321 3.849 4.170 0.000 0.000 0.243 122 I C 2.839 178.972 176.117 0.026 0.000 1.080 122 I CA 1.322 62.637 61.300 0.024 0.000 1.339 122 I CB -0.396 37.618 38.000 0.023 0.000 1.039 122 I HN 0.355 nan 8.210 nan 0.000 0.409 123 A N 0.287 123.123 122.820 0.026 0.000 2.172 123 A HA 0.112 4.432 4.320 0.000 0.000 0.216 123 A C 2.051 179.653 177.584 0.029 0.000 1.154 123 A CA 1.516 53.569 52.037 0.028 0.000 0.701 123 A CB -0.466 18.549 19.000 0.025 0.000 0.789 123 A HN 0.470 nan 8.150 nan 0.000 0.465 124 A N -1.148 121.692 122.820 0.032 0.000 2.503 124 A HA 0.342 4.662 4.320 0.000 0.000 0.263 124 A C 0.566 178.172 177.584 0.036 0.000 1.258 124 A CA -0.054 52.005 52.037 0.037 0.000 0.936 124 A CB -0.246 18.783 19.000 0.049 0.000 1.070 124 A HN 0.372 nan 8.150 nan 0.000 0.522 125 N N 0.474 119.190 118.700 0.027 0.000 2.725 125 N HA -0.151 4.589 4.740 0.000 0.000 0.251 125 N C -0.144 175.383 175.510 0.027 0.000 1.031 125 N CA 1.272 54.331 53.050 0.015 0.000 0.720 125 N CB -1.009 37.480 38.487 0.002 0.000 0.930 125 N HN 0.650 nan 8.380 nan 0.000 0.543 126 S N -1.720 114.010 115.700 0.050 0.000 2.632 126 S HA 0.832 5.302 4.470 0.000 0.000 0.289 126 S C 0.395 175.053 174.600 0.097 0.000 1.115 126 S CA 0.106 58.358 58.200 0.087 0.000 0.889 126 S CB 2.195 65.489 63.200 0.158 0.000 1.116 126 S HN 0.325 nan 8.310 nan 0.000 0.486 127 G N 0.787 109.668 108.800 0.135 0.000 2.642 127 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 127 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 127 G C -1.106 173.922 174.900 0.212 0.000 1.345 127 G CA -0.732 44.446 45.100 0.129 0.000 1.043 127 G HN 0.629 nan 8.290 nan 0.000 0.528 128 I N 0.425 121.084 120.570 0.149 0.000 2.396 128 I HA 0.499 4.669 4.170 0.000 0.000 0.292 128 I C -0.286 175.949 176.117 0.197 0.000 0.999 128 I CA -0.085 61.271 61.300 0.093 0.000 1.310 128 I CB 0.966 38.980 38.000 0.023 0.000 1.404 128 I HN 0.564 nan 8.210 nan 0.000 0.496 129 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