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_C 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 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N -0.147 115.608 115.700 0.092 0.000 2.583 2 S HA 0.480 4.950 4.470 0.000 0.000 0.294 2 S C -0.557 174.130 174.600 0.146 0.000 1.121 2 S CA 0.162 58.441 58.200 0.131 0.000 0.910 2 S CB 0.781 64.064 63.200 0.139 0.000 1.102 2 S HN 1.684 nan 8.310 nan 0.000 0.451 3 N N 2.307 121.120 118.700 0.188 0.000 2.184 3 N HA 0.146 4.886 4.740 0.000 0.000 0.206 3 N C -0.257 175.467 175.510 0.357 0.000 1.151 3 N CA -0.152 53.020 53.050 0.203 0.000 0.878 3 N CB -0.024 38.553 38.487 0.150 0.000 1.014 3 N HN 0.381 nan 8.380 nan 0.000 0.512 4 F N 3.310 123.340 119.950 0.134 0.000 2.626 4 F HA 0.408 4.935 4.527 0.000 0.000 0.353 4 F C -0.018 175.866 175.800 0.140 0.000 1.230 4 F CA -0.883 57.160 58.000 0.073 0.000 1.298 4 F CB -0.899 38.041 39.000 -0.100 0.000 1.670 4 F HN 0.050 nan 8.300 nan 0.000 0.633 5 T N -0.210 114.537 114.554 0.320 0.000 2.831 5 T HA 0.342 4.692 4.350 0.000 0.000 0.287 5 T C -0.464 174.491 174.700 0.424 0.000 1.070 5 T CA -1.014 61.204 62.100 0.197 0.000 1.010 5 T CB 1.591 70.554 68.868 0.158 0.000 1.264 5 T HN 0.372 nan 8.240 nan 0.000 0.532 6 Q N 0.433 120.372 119.800 0.231 0.000 2.364 6 Q HA 0.502 4.842 4.340 0.000 0.000 0.267 6 Q C -1.228 174.931 176.000 0.265 0.000 0.999 6 Q CA -0.517 55.406 55.803 0.201 0.000 0.886 6 Q CB 0.147 28.921 28.738 0.060 0.000 1.243 6 Q HN 0.658 nan 8.270 nan 0.000 0.415 7 F N -0.214 119.722 119.950 -0.024 0.000 2.686 7 F HA 0.536 5.063 4.527 -0.000 0.000 0.311 7 F C -1.810 173.923 175.800 -0.112 0.000 1.128 7 F CA -1.367 56.584 58.000 -0.081 0.000 0.946 7 F CB 0.721 39.642 39.000 -0.132 0.000 1.336 7 F HN 0.147 nan 8.300 nan 0.000 0.457 8 V N 3.518 123.461 119.914 0.048 0.000 2.389 8 V HA 0.108 4.228 4.120 0.000 0.000 0.264 8 V C 0.681 176.739 176.094 -0.060 0.000 1.049 8 V CA -0.156 62.093 62.300 -0.085 0.000 0.932 8 V CB 0.714 32.519 31.823 -0.030 0.000 1.011 8 V HN 0.893 nan 8.190 nan 0.000 0.475 9 L N 6.609 127.669 121.223 -0.272 0.000 2.162 9 L HA 0.232 4.572 4.340 0.000 0.000 0.205 9 L C 0.691 177.483 176.870 -0.129 0.000 1.086 9 L CA 1.705 56.429 54.840 -0.193 0.000 0.778 9 L CB 0.507 42.354 42.059 -0.353 0.000 0.928 9 L HN 0.449 nan 8.230 nan 0.000 0.446 10 V N 0.971 120.772 119.914 -0.189 0.000 2.409 10 V HA 0.298 4.418 4.120 0.000 0.000 0.290 10 V C -0.907 175.127 176.094 -0.100 0.000 1.017 10 V CA -1.022 61.199 62.300 -0.132 0.000 0.841 10 V CB 1.301 33.020 31.823 -0.174 0.000 1.003 10 V HN 0.022 nan 8.190 nan 0.000 0.426 11 D N 4.051 124.417 120.400 -0.056 0.000 2.352 11 D HA 0.176 4.816 4.640 0.000 0.000 0.245 11 D C 0.091 176.370 176.300 -0.035 0.000 1.224 11 D CA 0.082 54.057 54.000 -0.042 0.000 0.879 11 D CB 0.809 41.594 40.800 -0.025 0.000 1.057 11 D HN 0.418 nan 8.370 nan 0.000 0.491 12 N N 1.586 120.262 118.700 -0.040 0.000 2.458 12 N HA 0.158 4.898 4.740 0.000 0.000 0.274 12 N C 0.740 176.236 175.510 -0.023 0.000 1.242 12 N CA -0.131 52.901 53.050 -0.029 0.000 0.904 12 N CB 0.765 39.232 38.487 -0.033 0.000 1.206 12 N HN 0.640 nan 8.380 nan 0.000 0.510 13 G N 0.070 108.858 108.800 -0.021 0.000 2.221 13 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 13 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 13 G C 1.004 175.893 174.900 -0.018 0.000 1.041 13 G CA 0.640 45.730 45.100 -0.017 0.000 0.807 13 G HN 0.751 nan 8.290 nan 0.000 0.502 14 G N -2.197 106.589 108.800 -0.024 0.000 2.284 14 G HA2 0.082 4.042 3.960 0.000 0.000 0.230 14 G HA3 0.082 4.042 3.960 0.000 0.000 0.230 14 G C 0.673 175.557 174.900 -0.027 0.000 1.021 14 G CA 1.175 46.261 45.100 -0.023 0.000 0.619 14 G HN 2.555 nan 8.290 nan 0.000 0.510 15 T N -2.391 112.147 114.554 -0.026 0.000 2.815 15 T HA 0.674 5.024 4.350 0.000 0.000 0.289 15 T C 1.010 175.692 174.700 -0.031 0.000 1.000 15 T CA 0.627 62.712 62.100 -0.026 0.000 0.958 15 T CB 1.406 70.263 68.868 -0.019 0.000 0.944 15 T HN 2.194 nan 8.240 nan 0.000 0.442 16 G N 2.484 111.261 108.800 -0.039 0.000 2.130 16 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 16 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 16 G C -0.453 174.407 174.900 -0.066 0.000 0.999 16 G CA -0.496 44.578 45.100 -0.044 0.000 0.686 16 G HN 0.811 nan 8.290 nan 0.000 0.515 17 D N -0.169 120.186 120.400 -0.076 0.000 2.382 17 D HA 0.426 5.066 4.640 0.000 0.000 0.245 17 D C 0.639 176.844 176.300 -0.159 0.000 1.120 17 D CA -0.020 53.917 54.000 -0.105 0.000 0.890 17 D CB 1.762 42.509 40.800 -0.088 0.000 1.201 17 D HN 0.110 nan 8.370 nan 0.000 0.433 18 V N 2.928 122.696 119.914 -0.243 0.000 2.348 18 V HA 0.214 4.334 4.120 0.000 0.000 0.270 18 V C 0.504 176.385 176.094 -0.354 0.000 1.037 18 V CA -0.262 61.811 62.300 -0.378 0.000 0.872 18 V CB 1.134 32.513 31.823 -0.740 0.000 1.002 18 V HN 0.478 nan 8.190 nan 0.000 0.464 19 T N 4.704 119.089 114.554 -0.282 0.000 2.867 19 T HA 0.556 4.906 4.350 0.000 0.000 0.282 19 T C -0.412 174.105 174.700 -0.304 0.000 1.000 19 T CA -0.303 61.633 62.100 -0.274 0.000 1.042 19 T CB 1.934 70.702 68.868 -0.166 0.000 0.973 19 T HN 0.344 nan 8.240 nan 0.000 0.465 20 V N 2.279 121.934 119.914 -0.431 0.000 2.540 20 V HA 0.803 4.923 4.120 0.000 0.000 0.302 20 V C -0.418 175.584 176.094 -0.154 0.000 1.035 20 V CA -0.559 61.531 62.300 -0.350 0.000 0.873 20 V CB 1.507 32.971 31.823 -0.598 0.000 0.992 20 V HN 1.100 nan 8.190 nan 0.000 0.428 21 A N 7.292 130.129 122.820 0.027 0.000 2.374 21 A HA 0.950 5.270 4.320 0.000 0.000 0.317 21 A C -2.905 174.694 177.584 0.026 0.000 1.094 21 A CA -2.070 50.011 52.037 0.073 0.000 0.765 21 A CB 1.736 20.723 19.000 -0.022 0.000 1.268 21 A HN 0.638 nan 8.150 nan 0.000 0.438 22 P HA 0.018 nan 4.420 nan 0.000 0.264 22 P C 0.645 177.737 177.300 -0.347 0.000 1.183 22 P CA 0.911 63.538 63.100 -0.787 0.000 0.763 22 P CB 0.977 31.853 31.700 -1.372 0.000 0.807 23 S N 1.920 117.520 115.700 -0.167 0.000 2.727 23 S HA 0.134 4.604 4.470 0.000 0.000 0.249 23 S C 0.328 174.965 174.600 0.062 0.000 1.079 23 S CA -0.087 58.098 58.200 -0.024 0.000 0.912 23 S CB 0.117 63.330 63.200 0.022 0.000 0.861 23 S HN 0.535 nan 8.310 nan 0.000 0.484 24 N N -0.548 118.241 118.700 0.149 0.000 2.636 24 N HA 0.259 4.999 4.740 0.000 0.000 0.261 24 N C -2.305 173.332 175.510 0.212 0.000 1.195 24 N CA -0.268 52.885 53.050 0.172 0.000 0.902 24 N CB 1.515 40.065 38.487 0.104 0.000 1.627 24 N HN 0.151 nan 8.380 nan 0.000 0.491 25 F N 2.076 122.012 119.950 -0.025 0.000 2.619 25 F HA 0.533 5.060 4.527 -0.000 0.000 0.382 25 F C -0.582 175.140 175.800 -0.130 0.000 1.466 25 F CA -0.752 57.121 58.000 -0.211 0.000 1.137 25 F CB -0.206 38.536 39.000 -0.431 0.000 1.205 25 F HN 0.551 nan 8.300 nan 0.000 0.525 26 A N 1.083 123.992 122.820 0.150 0.000 2.327 26 A HA 0.469 4.789 4.320 0.000 0.000 0.283 26 A C 0.673 178.279 177.584 0.037 0.000 1.127 26 A CA -0.001 52.061 52.037 0.041 0.000 0.810 26 A CB -0.090 18.932 19.000 0.037 0.000 1.066 26 A HN 0.617 nan 8.150 nan 0.000 0.492 27 N N 0.431 119.113 118.700 -0.030 0.000 2.735 27 N HA -0.189 4.551 4.740 0.000 0.000 0.248 27 N C 0.799 176.309 175.510 -0.001 0.000 1.083 27 N CA 1.756 54.791 53.050 -0.025 0.000 0.703 27 N CB -1.224 37.263 38.487 0.000 0.000 1.005 27 N HN 2.025 nan 8.380 nan 0.000 0.550 28 G N -2.460 106.327 108.800 -0.021 0.000 2.168 28 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 28 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 28 G C -0.007 175.052 174.900 0.266 0.000 0.977 28 G CA 0.340 45.496 45.100 0.094 0.000 0.659 28 G HN 0.525 nan 8.290 nan 0.000 0.533 29 V N 1.043 121.107 119.914 0.250 0.000 2.313 29 V HA 0.740 4.860 4.120 0.000 0.000 0.278 29 V C 0.698 176.798 176.094 0.011 0.000 1.017 29 V CA -0.457 61.923 62.300 0.133 0.000 0.823 29 V CB 1.190 33.070 31.823 0.096 0.000 1.010 29 V HN 1.008 nan 8.190 nan 0.000 0.443 30 A N 4.389 126.996 122.820 -0.355 0.000 2.366 30 A HA 0.624 4.944 4.320 0.000 0.000 0.272 30 A C 0.035 177.435 177.584 -0.307 0.000 1.135 30 A CA -0.207 51.285 52.037 -0.907 0.000 0.804 30 A CB 0.417 18.548 19.000 -1.448 0.000 1.064 30 A HN 0.863 nan 8.150 nan 0.000 0.499 31 E N 2.771 122.848 120.200 -0.204 0.000 2.248 31 E HA 0.459 4.809 4.350 0.000 0.000 0.267 31 E C -1.543 175.115 176.600 0.097 0.000 0.877 31 E CA -0.570 55.890 56.400 0.101 0.000 0.759 31 E CB 1.177 30.944 29.700 0.112 0.000 1.182 31 E HN 0.756 nan 8.360 nan 0.000 0.418 32 W N 4.927 126.319 121.300 0.154 0.000 2.736 32 W HA 0.524 5.184 4.660 -0.000 0.000 0.335 32 W C -0.609 175.925 176.519 0.024 0.000 1.059 32 W CA -0.822 56.567 57.345 0.072 0.000 1.226 32 W CB 1.797 31.300 29.460 0.070 0.000 1.416 32 W HN 0.368 nan 8.180 nan 0.000 0.505 33 I N 2.046 122.735 120.570 0.199 0.000 2.686 33 I HA 0.125 4.295 4.170 0.000 0.000 0.295 33 I C 0.502 176.653 176.117 0.056 0.000 1.114 33 I CA -0.755 60.614 61.300 0.115 0.000 1.038 33 I CB 1.901 39.951 38.000 0.083 0.000 1.238 33 I HN 0.317 nan 8.210 nan 0.000 0.420 34 S N 3.455 119.184 115.700 0.048 0.000 2.624 34 S HA 0.412 4.882 4.470 0.000 0.000 0.263 34 S C 0.385 174.991 174.600 0.009 0.000 1.287 34 S CA -0.374 57.826 58.200 -0.000 0.000 0.990 34 S CB 1.549 64.756 63.200 0.012 0.000 0.950 34 S HN 0.619 nan 8.310 nan 0.000 0.561 35 S N 0.873 116.565 115.700 -0.013 0.000 2.626 35 S HA 0.368 4.838 4.470 0.000 0.000 0.257 35 S C 0.444 175.045 174.600 0.002 0.000 1.288 35 S CA -0.150 58.044 58.200 -0.009 0.000 0.980 35 S CB -0.703 62.484 63.200 -0.021 0.000 0.975 35 S HN 0.881 nan 8.310 nan 0.000 0.577 36 N N -0.532 118.167 118.700 -0.002 0.000 6.681 36 N HA -0.179 4.561 4.740 0.000 0.000 0.407 36 N C -0.836 174.675 175.510 0.001 0.000 0.934 36 N CA 0.857 53.906 53.050 -0.002 0.000 1.206 36 N CB -1.271 37.214 38.487 -0.003 0.000 0.835 36 N HN 0.671 nan 8.380 nan 0.000 0.310 37 S N 0.954 116.653 115.700 -0.003 0.000 2.784 37 S HA -0.109 4.361 4.470 0.000 0.000 0.322 37 S C 1.518 176.117 174.600 -0.001 0.000 1.234 37 S CA 0.458 58.656 58.200 -0.004 0.000 1.064 37 S CB 0.765 63.958 63.200 -0.012 0.000 0.787 37 S HN 0.560 nan 8.310 nan 0.000 0.506 38 R N 3.738 124.241 120.500 0.004 0.000 2.159 38 R HA -0.124 4.216 4.340 0.000 0.000 0.237 38 R C 2.187 178.487 176.300 0.001 0.000 1.131 38 R CA 2.082 58.188 56.100 0.011 0.000 0.982 38 R CB -0.923 29.387 30.300 0.017 0.000 0.868 38 R HN 0.726 nan 8.270 nan 0.000 0.453 39 S N -0.704 114.992 115.700 -0.008 0.000 2.447 39 S HA -0.123 4.347 4.470 0.000 0.000 0.233 39 S C 1.332 175.905 174.600 -0.046 0.000 1.006 39 S CA 0.949 59.138 58.200 -0.019 0.000 0.957 39 S CB -0.115 63.074 63.200 -0.018 0.000 0.773 39 S HN 0.570 nan 8.310 nan 0.000 0.507 40 Q N 0.529 120.300 119.800 -0.048 0.000 2.159 40 Q HA 0.519 4.859 4.340 0.000 0.000 0.217 40 Q C 0.135 176.093 176.000 -0.069 0.000 0.818 40 Q CA -0.131 55.623 55.803 -0.081 0.000 1.008 40 Q CB 0.973 29.670 28.738 -0.067 0.000 1.148 40 Q HN 0.639 nan 8.270 nan 0.000 0.491 41 A N 0.314 123.116 122.820 -0.030 0.000 2.322 41 A HA 0.433 4.753 4.320 0.000 0.000 0.269 41 A C -0.922 176.669 177.584 0.013 0.000 1.094 41 A CA -0.294 51.764 52.037 0.035 0.000 0.807 41 A CB 0.276 19.306 19.000 0.049 0.000 1.047 41 A HN 0.177 nan 8.150 nan 0.000 0.487 42 Y N 0.520 120.787 120.300 -0.055 0.000 2.300 42 Y HA 0.472 5.022 4.550 0.000 0.000 0.328 42 Y C 0.718 176.606 175.900 -0.019 0.000 1.270 42 Y CA 0.593 58.660 58.100 -0.056 0.000 1.352 42 Y CB 1.007 39.421 38.460 -0.078 0.000 1.286 42 Y HN 0.684 nan 8.280 nan 0.000 0.536 43 K N 1.105 121.594 120.400 0.148 0.000 2.501 43 K HA 0.753 5.073 4.320 0.000 0.000 0.252 43 K C -2.321 174.381 176.600 0.170 0.000 0.934 43 K CA -0.602 55.774 56.287 0.149 0.000 0.797 43 K CB 1.679 34.249 32.500 0.117 0.000 1.270 43 K HN 0.473 nan 8.250 nan 0.000 0.431 44 V N 2.458 122.515 119.914 0.239 0.000 2.686 44 V HA 0.514 4.634 4.120 0.000 0.000 0.306 44 V C -0.642 175.706 176.094 0.423 0.000 1.065 44 V CA -0.654 61.804 62.300 0.264 0.000 0.894 44 V CB 1.883 33.816 31.823 0.183 0.000 1.004 44 V HN 1.013 nan 8.190 nan 0.000 0.424 45 T N 0.352 115.109 114.554 0.338 0.000 2.906 45 T HA 0.774 5.124 4.350 0.000 0.000 0.295 45 T C -0.948 173.941 174.700 0.315 0.000 1.075 45 T CA -0.772 61.539 62.100 0.351 0.000 1.005 45 T CB 1.849 70.848 68.868 0.218 0.000 1.136 45 T HN 0.976 nan 8.240 nan 0.000 0.498 46 C N 2.420 121.901 119.300 0.301 0.000 2.891 46 C HA 0.896 5.356 4.460 0.000 0.000 0.342 46 C C -1.046 174.031 174.990 0.145 0.000 1.126 46 C CA 0.178 59.341 59.018 0.243 0.000 1.322 46 C CB 0.609 28.547 27.740 0.329 0.000 1.763 46 C HN 1.508 nan 8.230 nan 0.000 0.491 47 S N 4.071 119.847 115.700 0.127 0.000 2.537 47 S HA 0.859 5.329 4.470 0.000 0.000 0.270 47 S C -1.409 173.188 174.600 -0.004 0.000 1.142 47 S CA -0.575 57.667 58.200 0.069 0.000 0.870 47 S CB 1.286 64.525 63.200 0.064 0.000 1.112 47 S HN 1.201 nan 8.310 nan 0.000 0.466 48 V N 2.233 122.087 119.914 -0.099 0.000 2.769 48 V HA 0.897 5.017 4.120 0.000 0.000 0.312 48 V C -0.123 175.856 176.094 -0.192 0.000 1.061 48 V CA -0.781 61.327 62.300 -0.320 0.000 0.931 48 V CB 1.659 33.174 31.823 -0.514 0.000 1.010 48 V HN 1.183 nan 8.190 nan 0.000 0.433 49 R N 2.841 123.222 120.500 -0.198 0.000 2.629 49 R HA 0.390 4.730 4.340 0.000 0.000 0.266 49 R C -1.587 174.647 176.300 -0.110 0.000 1.051 49 R CA -0.794 55.235 56.100 -0.117 0.000 0.895 49 R CB 2.080 32.339 30.300 -0.068 0.000 1.246 49 R HN 0.706 nan 8.270 nan 0.000 0.459 50 Q N 1.747 121.497 119.800 -0.085 0.000 2.348 50 Q HA 0.108 4.448 4.340 0.000 0.000 0.251 50 Q C 0.675 176.645 176.000 -0.050 0.000 1.113 50 Q CA 0.421 56.182 55.803 -0.071 0.000 0.902 50 Q CB 1.013 29.713 28.738 -0.064 0.000 1.333 50 Q HN 0.724 nan 8.270 nan 0.000 0.457 51 S N 1.490 117.165 115.700 -0.042 0.000 2.406 51 S HA 0.004 4.474 4.470 0.000 0.000 0.228 51 S C 0.781 175.371 174.600 -0.017 0.000 1.020 51 S CA 0.592 58.778 58.200 -0.023 0.000 0.965 51 S CB -0.007 63.186 63.200 -0.011 0.000 0.798 51 S HN 0.614 nan 8.310 nan 0.000 0.488 52 S N -0.833 114.855 115.700 -0.021 0.000 2.776 52 S HA 0.805 5.275 4.470 0.000 0.000 0.292 52 S C 0.841 175.424 174.600 -0.027 0.000 1.187 52 S CA -0.367 57.824 58.200 -0.015 0.000 0.834 52 S CB 0.823 64.022 63.200 -0.002 0.000 1.199 52 S HN 0.500 nan 8.310 nan 0.000 0.514 53 A N 0.186 122.994 122.820 -0.020 0.000 2.019 53 A HA 0.006 4.326 4.320 0.000 0.000 0.219 53 A C 1.852 179.399 177.584 -0.062 0.000 1.164 53 A CA 1.444 53.462 52.037 -0.031 0.000 0.644 53 A CB -0.785 18.209 19.000 -0.011 0.000 0.805 53 A HN 0.772 nan 8.150 nan 0.000 0.449 54 Q N -1.002 118.767 119.800 -0.052 0.000 2.217 54 Q HA 0.173 4.513 4.340 0.000 0.000 0.217 54 Q C -0.737 175.198 176.000 -0.108 0.000 0.844 54 Q CA -0.189 55.548 55.803 -0.109 0.000 0.957 54 Q CB 0.482 29.224 28.738 0.006 0.000 1.127 54 Q HN 0.477 nan 8.270 nan 0.000 0.503 55 N N 0.989 119.654 118.700 -0.057 0.000 2.240 55 N HA 0.397 5.137 4.740 0.000 0.000 0.302 55 N C -0.956 174.528 175.510 -0.043 0.000 1.106 55 N CA -0.428 52.601 53.050 -0.034 0.000 0.778 55 N CB 1.864 40.352 38.487 0.003 0.000 1.431 55 N HN -0.028 nan 8.380 nan 0.000 0.479 56 R N 0.729 121.209 120.500 -0.033 0.000 2.664 56 R HA 0.461 4.801 4.340 0.000 0.000 0.286 56 R C -0.402 175.880 176.300 -0.031 0.000 0.967 56 R CA -0.734 55.327 56.100 -0.066 0.000 0.933 56 R CB 2.318 32.565 30.300 -0.088 0.000 1.146 56 R HN 0.423 nan 8.270 nan 0.000 0.468 57 K N 2.447 122.796 120.400 -0.085 0.000 2.471 57 K HA 0.289 4.609 4.320 0.000 0.000 0.252 57 K C -1.589 174.968 176.600 -0.071 0.000 0.938 57 K CA -0.560 55.723 56.287 -0.007 0.000 0.796 57 K CB 1.108 33.613 32.500 0.008 0.000 1.161 57 K HN 0.417 nan 8.250 nan 0.000 0.425 58 Y N 1.268 121.580 120.300 0.020 0.000 2.323 58 Y HA 0.292 4.842 4.550 0.000 0.000 0.331 58 Y C 0.101 176.020 175.900 0.033 0.000 1.092 58 Y CA -0.239 57.877 58.100 0.027 0.000 1.150 58 Y CB 2.303 40.777 38.460 0.023 0.000 1.200 58 Y HN 0.408 nan 8.280 nan 0.000 0.472 59 T N 5.451 120.112 114.554 0.178 0.000 2.892 59 T HA 0.484 4.834 4.350 0.000 0.000 0.311 59 T C -0.681 174.106 174.700 0.145 0.000 1.033 59 T CA -0.534 61.645 62.100 0.131 0.000 0.991 59 T CB 0.067 68.988 68.868 0.089 0.000 0.981 59 T HN 0.230 nan 8.240 nan 0.000 0.457 60 I N 3.049 123.698 120.570 0.133 0.000 2.460 60 I HA 0.573 4.743 4.170 0.000 0.000 0.298 60 I C 0.179 176.366 176.117 0.117 0.000 0.989 60 I CA -0.986 60.390 61.300 0.126 0.000 1.173 60 I CB 1.622 39.674 38.000 0.087 0.000 1.338 60 I HN 0.454 nan 8.210 nan 0.000 0.456 61 K N 4.173 124.653 120.400 0.134 0.000 2.501 61 K HA 0.762 5.082 4.320 0.000 0.000 0.252 61 K C -1.501 175.184 176.600 0.142 0.000 0.934 61 K CA -0.673 55.697 56.287 0.139 0.000 0.797 61 K CB 3.267 35.858 32.500 0.151 0.000 1.270 61 K HN 0.291 nan 8.250 nan 0.000 0.431 62 V N 1.874 121.865 119.914 0.129 0.000 2.789 62 V HA 0.368 4.488 4.120 0.000 0.000 0.311 62 V C -0.940 175.196 176.094 0.070 0.000 1.073 62 V CA -0.868 61.497 62.300 0.109 0.000 0.921 62 V CB 2.171 34.051 31.823 0.095 0.000 1.009 62 V HN 0.739 nan 8.190 nan 0.000 0.426 63 E N 2.327 122.538 120.200 0.019 0.000 2.218 63 E HA 0.587 4.937 4.350 0.000 0.000 0.263 63 E C -1.591 174.888 176.600 -0.200 0.000 0.879 63 E CA -0.574 55.736 56.400 -0.150 0.000 0.762 63 E CB 2.678 32.284 29.700 -0.157 0.000 1.166 63 E HN 0.410 nan 8.360 nan 0.000 0.415 64 V N 5.353 125.103 119.914 -0.273 0.000 2.357 64 V HA 0.352 4.472 4.120 0.000 0.000 0.284 64 V C -2.068 173.742 176.094 -0.474 0.000 1.018 64 V CA -1.666 60.388 62.300 -0.410 0.000 0.841 64 V CB 1.263 33.011 31.823 -0.125 0.000 0.991 64 V HN 0.559 nan 8.190 nan 0.000 0.437 65 P HA 0.401 nan 4.420 nan 0.000 0.282 65 P C -1.282 175.649 177.300 -0.615 0.000 1.259 65 P CA -0.933 61.834 63.100 -0.555 0.000 0.826 65 P CB 1.872 33.276 31.700 -0.493 0.000 1.064 66 K N 2.046 121.965 120.400 -0.803 0.000 2.404 66 K HA 0.299 4.619 4.320 0.000 0.000 0.257 66 K C -0.875 175.372 176.600 -0.589 0.000 1.026 66 K CA -0.733 54.987 56.287 -0.945 0.000 0.951 66 K CB -0.298 30.994 32.500 -2.014 0.000 1.203 66 K HN 0.117 nan 8.250 nan 0.000 0.446 67 V N 3.387 123.081 119.914 -0.367 0.000 2.673 67 V HA 0.445 4.565 4.120 0.000 0.000 0.303 67 V C 0.354 176.329 176.094 -0.198 0.000 1.046 67 V CA 0.812 62.973 62.300 -0.232 0.000 1.126 67 V CB 0.401 32.137 31.823 -0.144 0.000 0.934 67 V HN 0.942 nan 8.190 nan 0.000 0.487 68 A N 4.069 126.799 122.820 -0.151 0.000 2.586 68 A HA 0.763 5.083 4.320 0.000 0.000 0.290 68 A C -0.570 176.971 177.584 -0.072 0.000 1.086 68 A CA -0.621 51.351 52.037 -0.108 0.000 0.665 68 A CB 1.746 20.674 19.000 -0.120 0.000 1.279 68 A HN 0.595 nan 8.150 nan 0.000 0.423 69 T N 1.566 116.090 114.554 -0.049 0.000 2.779 69 T HA 0.529 4.879 4.350 0.000 0.000 0.280 69 T C -0.344 174.342 174.700 -0.024 0.000 0.987 69 T CA -0.182 61.898 62.100 -0.033 0.000 0.966 69 T CB 1.210 70.063 68.868 -0.025 0.000 0.933 69 T HN 0.655 nan 8.240 nan 0.000 0.442 70 Q N 2.269 122.057 119.800 -0.019 0.000 2.257 70 Q HA 0.470 4.810 4.340 0.000 0.000 0.255 70 Q C -1.129 174.867 176.000 -0.006 0.000 0.920 70 Q CA -0.421 55.376 55.803 -0.010 0.000 0.927 70 Q CB 0.807 29.540 28.738 -0.008 0.000 1.229 70 Q HN 0.545 nan 8.270 nan 0.000 0.433 71 T N 3.541 118.094 114.554 -0.002 0.000 2.892 71 T HA 0.428 4.778 4.350 0.000 0.000 0.311 71 T C -1.166 173.535 174.700 0.002 0.000 1.033 71 T CA -0.437 61.663 62.100 -0.001 0.000 0.991 71 T CB 1.088 69.955 68.868 -0.001 0.000 0.981 71 T HN 0.380 nan 8.240 nan 0.000 0.457 72 V N 2.442 122.357 119.914 0.002 0.000 2.483 72 V HA 0.660 4.780 4.120 0.000 0.000 0.297 72 V C 0.968 177.064 176.094 0.003 0.000 1.027 72 V CA -0.297 62.005 62.300 0.003 0.000 0.855 72 V CB 1.358 33.184 31.823 0.005 0.000 0.995 72 V HN 1.142 nan 8.190 nan 0.000 0.424 73 G N 3.716 112.518 108.800 0.003 0.000 2.225 73 G HA2 0.027 3.987 3.960 0.000 0.000 0.267 73 G HA3 0.027 3.987 3.960 0.000 0.000 0.267 73 G C 1.196 176.097 174.900 0.002 0.000 1.024 73 G CA 0.869 45.971 45.100 0.002 0.000 0.784 73 G HN 2.324 nan 8.290 nan 0.000 0.507 74 G N -3.190 105.610 108.800 0.001 0.000 2.199 74 G HA2 -0.052 3.908 3.960 0.000 0.000 0.254 74 G HA3 -0.052 3.908 3.960 0.000 0.000 0.254 74 G C 0.409 175.308 174.900 -0.000 0.000 0.982 74 G CA 0.506 45.606 45.100 0.000 0.000 0.632 74 G HN 1.683 nan 8.290 nan 0.000 0.529 75 V N 1.911 121.825 119.914 -0.000 0.000 2.383 75 V HA 0.492 4.612 4.120 0.000 0.000 0.275 75 V C -0.268 175.824 176.094 -0.002 0.000 1.036 75 V CA -0.845 61.454 62.300 -0.001 0.000 0.889 75 V CB 1.583 33.406 31.823 -0.000 0.000 0.985 75 V HN 0.226 nan 8.190 nan 0.000 0.459 76 D N 4.793 125.191 120.400 -0.004 0.000 2.210 76 D HA 0.658 5.298 4.640 0.000 0.000 0.249 76 D C -0.416 175.880 176.300 -0.007 0.000 1.078 76 D CA 0.015 54.012 54.000 -0.006 0.000 0.875 76 D CB 1.784 42.580 40.800 -0.007 0.000 1.175 76 D HN 0.321 nan 8.370 nan 0.000 0.440 77 L N 2.796 124.013 121.223 -0.010 0.000 2.431 77 L HA 0.365 4.705 4.340 0.000 0.000 0.266 77 L C -2.572 174.288 176.870 -0.018 0.000 0.978 77 L CA -2.060 52.773 54.840 -0.011 0.000 0.822 77 L CB 2.867 44.921 42.059 -0.008 0.000 1.310 77 L HN 0.048 nan 8.230 nan 0.000 0.409 78 P HA 0.213 nan 4.420 nan 0.000 0.282 78 P C -0.815 176.464 177.300 -0.035 0.000 1.274 78 P CA -0.216 62.865 63.100 -0.030 0.000 0.770 78 P CB 1.135 32.819 31.700 -0.026 0.000 0.867 79 V N 0.437 120.322 119.914 -0.049 0.000 3.105 79 V HA 0.966 5.086 4.120 0.000 0.000 0.311 79 V C -0.982 175.055 176.094 -0.096 0.000 1.287 79 V CA -1.729 60.538 62.300 -0.055 0.000 1.066 79 V CB 1.578 33.379 31.823 -0.038 0.000 1.105 79 V HN 0.402 nan 8.190 nan 0.000 0.462 80 A N -0.290 122.465 122.820 -0.107 0.000 2.273 80 A HA 0.859 5.179 4.320 0.000 0.000 0.315 80 A C 1.032 178.514 177.584 -0.170 0.000 1.256 80 A CA -0.064 51.862 52.037 -0.185 0.000 0.851 80 A CB 1.050 19.942 19.000 -0.180 0.000 1.172 80 A HN 2.062 nan 8.150 nan 0.000 0.508 81 A N 3.237 125.895 122.820 -0.270 0.000 1.940 81 A HA 0.170 4.490 4.320 0.000 0.000 0.219 81 A C 0.844 178.417 177.584 -0.019 0.000 1.176 81 A CA 1.729 53.658 52.037 -0.181 0.000 0.631 81 A CB -0.407 18.423 19.000 -0.284 0.000 0.814 81 A HN 1.487 nan 8.150 nan 0.000 0.446 82 W N -3.872 117.408 121.300 -0.035 0.000 2.929 82 W HA 0.675 5.335 4.660 -0.000 0.000 0.363 82 W C -1.299 175.167 176.519 -0.088 0.000 1.168 82 W CA -1.162 56.167 57.345 -0.026 0.000 1.163 82 W CB 0.335 29.791 29.460 -0.006 0.000 1.455 82 W HN -0.087 nan 8.180 nan 0.000 0.568 83 R N 0.927 121.637 120.500 0.350 0.000 2.725 83 R HA 0.557 4.897 4.340 0.000 0.000 0.277 83 R C -0.755 175.534 176.300 -0.017 0.000 0.987 83 R CA -0.867 55.228 56.100 -0.007 0.000 0.901 83 R CB 2.648 32.694 30.300 -0.424 0.000 1.207 83 R HN 0.383 nan 8.270 nan 0.000 0.463 84 S N 1.570 117.229 115.700 -0.069 0.000 2.541 84 S HA 0.435 4.905 4.470 0.000 0.000 0.283 84 S C -1.098 173.355 174.600 -0.244 0.000 1.196 84 S CA -0.522 57.668 58.200 -0.017 0.000 1.062 84 S CB 0.599 63.846 63.200 0.077 0.000 1.009 84 S HN 0.354 nan 8.310 nan 0.000 0.502 85 Y N 1.661 122.002 120.300 0.069 0.000 2.328 85 Y HA 0.519 5.069 4.550 0.000 0.000 0.333 85 Y C -0.327 175.604 175.900 0.052 0.000 0.958 85 Y CA -0.952 57.182 58.100 0.058 0.000 1.167 85 Y CB 1.093 39.584 38.460 0.050 0.000 1.151 85 Y HN 0.502 nan 8.280 nan 0.000 0.470 86 L N 4.548 125.871 121.223 0.167 0.000 2.282 86 L HA 0.566 4.906 4.340 0.000 0.000 0.288 86 L C -0.917 176.031 176.870 0.130 0.000 1.033 86 L CA -0.422 54.492 54.840 0.123 0.000 0.807 86 L CB 1.107 43.219 42.059 0.088 0.000 1.209 86 L HN 0.735 nan 8.230 nan 0.000 0.423 87 N N 5.612 124.377 118.700 0.107 0.000 2.480 87 N HA 0.650 5.390 4.740 0.000 0.000 0.289 87 N C -1.378 174.176 175.510 0.074 0.000 1.073 87 N CA -0.614 52.493 53.050 0.096 0.000 0.885 87 N CB 1.128 39.669 38.487 0.090 0.000 1.421 87 N HN 0.688 nan 8.380 nan 0.000 0.503 88 M N 0.413 120.056 119.600 0.073 0.000 2.464 88 M HA 0.626 5.106 4.480 0.000 0.000 0.308 88 M C -1.304 175.038 176.300 0.071 0.000 1.127 88 M CA -0.635 54.702 55.300 0.061 0.000 0.913 88 M CB 2.510 35.138 32.600 0.047 0.000 1.689 88 M HN 0.250 nan 8.290 nan 0.000 0.445 89 E N 2.604 122.843 120.200 0.065 0.000 2.199 89 E HA 0.598 4.948 4.350 0.000 0.000 0.265 89 E C -1.860 174.787 176.600 0.078 0.000 0.882 89 E CA -0.918 55.529 56.400 0.079 0.000 0.759 89 E CB 3.151 32.889 29.700 0.063 0.000 1.148 89 E HN 0.618 nan 8.360 nan 0.000 0.412 90 L N 2.478 123.771 121.223 0.116 0.000 2.343 90 L HA 0.379 4.719 4.340 0.000 0.000 0.278 90 L C -0.946 176.018 176.870 0.156 0.000 0.996 90 L CA -0.089 54.815 54.840 0.107 0.000 0.831 90 L CB 1.803 43.898 42.059 0.061 0.000 1.232 90 L HN 0.369 nan 8.230 nan 0.000 0.413 91 T N 6.668 121.285 114.554 0.104 0.000 2.767 91 T HA 0.644 4.994 4.350 0.000 0.000 0.284 91 T C -0.176 174.582 174.700 0.095 0.000 0.973 91 T CA -0.021 62.137 62.100 0.097 0.000 0.996 91 T CB 0.551 69.457 68.868 0.063 0.000 0.927 91 T HN 0.422 nan 8.240 nan 0.000 0.456 92 I N 5.185 125.820 120.570 0.108 0.000 2.478 92 I HA 0.326 4.496 4.170 0.000 0.000 0.287 92 I C -2.537 173.615 176.117 0.059 0.000 1.042 92 I CA -2.745 58.611 61.300 0.095 0.000 1.067 92 I CB 2.473 40.551 38.000 0.131 0.000 1.233 92 I HN 0.306 nan 8.210 nan 0.000 0.431 93 P HA 0.112 nan 4.420 nan 0.000 0.269 93 P C 1.113 178.367 177.300 -0.077 0.000 1.209 93 P CA -0.239 62.876 63.100 0.025 0.000 0.776 93 P CB 0.590 32.398 31.700 0.180 0.000 0.876 94 I N -2.311 118.079 120.570 -0.300 0.000 3.241 94 I HA -0.113 4.057 4.170 0.000 0.000 0.280 94 I C 0.511 176.402 176.117 -0.376 0.000 1.320 94 I CA 1.332 62.420 61.300 -0.352 0.000 1.413 94 I CB -0.773 36.973 38.000 -0.423 0.000 1.060 94 I HN 0.095 nan 8.210 nan 0.000 0.500 95 F N 2.269 122.230 119.950 0.019 0.000 2.789 95 F HA 0.410 4.937 4.527 -0.000 0.000 0.300 95 F C 1.833 177.643 175.800 0.018 0.000 1.132 95 F CA -0.233 57.776 58.000 0.016 0.000 1.404 95 F CB -0.550 38.458 39.000 0.013 0.000 1.114 95 F HN 0.026 nan 8.300 nan 0.000 0.584 96 A N 1.183 124.088 122.820 0.143 0.000 2.492 96 A HA 0.395 4.715 4.320 0.000 0.000 0.254 96 A C 0.820 178.447 177.584 0.072 0.000 1.091 96 A CA -0.014 52.084 52.037 0.102 0.000 0.768 96 A CB -0.444 18.603 19.000 0.078 0.000 1.028 96 A HN 0.307 nan 8.150 nan 0.000 0.498 97 T N 0.844 115.437 114.554 0.066 0.000 2.770 97 T HA 0.192 4.542 4.350 0.000 0.000 0.281 97 T C 1.021 175.743 174.700 0.036 0.000 0.981 97 T CA -0.150 61.979 62.100 0.048 0.000 0.955 97 T CB 0.320 69.214 68.868 0.044 0.000 1.060 97 T HN 0.477 nan 8.240 nan 0.000 0.531 98 N N 0.330 119.047 118.700 0.029 0.000 2.166 98 N HA -0.055 4.685 4.740 0.000 0.000 0.186 98 N C 2.167 177.686 175.510 0.015 0.000 1.019 98 N CA 1.370 54.433 53.050 0.021 0.000 0.856 98 N CB -0.687 37.810 38.487 0.018 0.000 0.993 98 N HN 0.616 nan 8.380 nan 0.000 0.426 99 S N 0.607 116.317 115.700 0.016 0.000 2.368 99 S HA -0.093 4.377 4.470 0.000 0.000 0.225 99 S C 1.169 175.775 174.600 0.011 0.000 1.030 99 S CA 1.032 59.239 58.200 0.011 0.000 0.999 99 S CB -0.245 62.962 63.200 0.012 0.000 0.844 99 S HN 0.353 nan 8.310 nan 0.000 0.459 100 D N 1.093 121.505 120.400 0.020 0.000 2.117 100 D HA -0.047 4.593 4.640 0.000 0.000 0.197 100 D C 2.020 178.328 176.300 0.013 0.000 0.987 100 D CA 0.832 54.845 54.000 0.021 0.000 0.829 100 D CB -0.524 40.299 40.800 0.038 0.000 0.961 100 D HN 0.369 nan 8.370 nan 0.000 0.460 101 C N 0.908 120.215 119.300 0.012 0.000 2.440 101 C HA -0.047 4.413 4.460 0.000 0.000 0.278 101 C C 2.559 177.535 174.990 -0.023 0.000 1.295 101 C CA 0.246 59.261 59.018 -0.005 0.000 1.738 101 C CB -0.738 27.003 27.740 0.002 0.000 1.987 101 C HN 0.398 nan 8.230 nan 0.000 0.492 102 E N 0.389 120.580 120.200 -0.015 0.000 2.150 102 E HA -0.199 4.151 4.350 0.000 0.000 0.193 102 E C 1.968 178.554 176.600 -0.023 0.000 0.985 102 E CA 0.821 57.208 56.400 -0.022 0.000 0.814 102 E CB -0.185 29.506 29.700 -0.014 0.000 0.752 102 E HN 0.490 nan 8.360 nan 0.000 0.466 103 L N 0.873 122.087 121.223 -0.014 0.000 2.056 103 L HA -0.134 4.206 4.340 0.000 0.000 0.207 103 L C 2.022 178.881 176.870 -0.019 0.000 1.078 103 L CA 1.336 56.169 54.840 -0.013 0.000 0.749 103 L CB -0.110 41.946 42.059 -0.004 0.000 0.901 103 L HN 0.119 nan 8.230 nan 0.000 0.433 104 I N -1.855 118.702 120.570 -0.021 0.000 2.163 104 I HA -0.307 3.863 4.170 0.000 0.000 0.243 104 I C 2.324 178.414 176.117 -0.046 0.000 1.085 104 I CA 1.172 62.455 61.300 -0.029 0.000 1.347 104 I CB -0.415 37.567 38.000 -0.031 0.000 1.044 104 I HN 0.051 nan 8.210 nan 0.000 0.408 105 V N 0.935 120.814 119.914 -0.058 0.000 2.295 105 V HA -0.296 3.824 4.120 0.000 0.000 0.246 105 V C 2.428 178.491 176.094 -0.051 0.000 1.049 105 V CA 1.862 64.120 62.300 -0.070 0.000 1.024 105 V CB -0.657 31.119 31.823 -0.078 0.000 0.648 105 V HN 0.391 nan 8.190 nan 0.000 0.447 106 K N 0.085 120.462 120.400 -0.039 0.000 2.097 106 K HA -0.145 4.175 4.320 0.000 0.000 0.206 106 K C 2.268 178.852 176.600 -0.027 0.000 1.049 106 K CA 1.428 57.697 56.287 -0.030 0.000 0.933 106 K CB -0.388 32.098 32.500 -0.023 0.000 0.717 106 K HN 0.494 nan 8.250 nan 0.000 0.442 107 A N 1.224 124.029 122.820 -0.025 0.000 1.933 107 A HA -0.148 4.172 4.320 0.000 0.000 0.218 107 A C 2.103 179.673 177.584 -0.023 0.000 1.175 107 A CA 1.390 53.415 52.037 -0.020 0.000 0.628 107 A CB -0.388 18.602 19.000 -0.017 0.000 0.814 107 A HN 0.180 nan 8.150 nan 0.000 0.444 108 M N -0.905 118.676 119.600 -0.031 0.000 2.132 108 M HA -0.196 4.284 4.480 0.000 0.000 0.263 108 M C 2.411 178.694 176.300 -0.029 0.000 1.065 108 M CA 1.527 56.808 55.300 -0.032 0.000 1.122 108 M CB -0.393 32.179 32.600 -0.046 0.000 1.365 108 M HN 0.500 nan 8.290 nan 0.000 0.411 109 Q N -0.277 119.503 119.800 -0.033 0.000 2.079 109 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 109 Q C 2.236 178.223 176.000 -0.021 0.000 0.974 109 Q CA 1.406 57.192 55.803 -0.029 0.000 0.840 109 Q CB -0.413 28.305 28.738 -0.033 0.000 0.898 109 Q HN 0.660 nan 8.270 nan 0.000 0.430 110 G N 1.340 110.128 108.800 -0.020 0.000 2.408 110 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 110 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 110 G C 1.429 176.320 174.900 -0.014 0.000 1.150 110 G CA 0.533 45.623 45.100 -0.016 0.000 0.776 110 G HN 0.239 nan 8.290 nan 0.000 0.542 111 L N 0.212 121.426 121.223 -0.014 0.000 2.043 111 L HA 0.045 4.385 4.340 0.000 0.000 0.212 111 L C 2.274 179.138 176.870 -0.009 0.000 1.075 111 L CA 1.588 56.421 54.840 -0.012 0.000 0.752 111 L CB -0.170 41.883 42.059 -0.011 0.000 0.891 111 L HN 0.203 nan 8.230 nan 0.000 0.432 112 L N -0.863 120.355 121.223 -0.009 0.000 2.607 112 L HA 0.101 4.441 4.340 0.000 0.000 0.228 112 L C 0.959 177.826 176.870 -0.005 0.000 1.123 112 L CA -0.230 54.607 54.840 -0.005 0.000 0.890 112 L CB -0.396 41.661 42.059 -0.004 0.000 1.103 112 L HN 0.117 nan 8.230 nan 0.000 0.468 113 K N 1.361 121.756 120.400 -0.008 0.000 2.485 113 K HA -0.059 4.261 4.320 0.000 0.000 0.277 113 K C -0.292 176.305 176.600 -0.005 0.000 0.990 113 K CA -0.238 56.044 56.287 -0.008 0.000 0.994 113 K CB 0.484 32.978 32.500 -0.010 0.000 0.906 113 K HN -0.111 nan 8.250 nan 0.000 0.488 114 D N 2.070 122.469 120.400 -0.003 0.000 2.531 114 D HA 0.086 4.726 4.640 0.000 0.000 0.239 114 D C 1.017 177.317 176.300 -0.001 0.000 1.144 114 D CA 2.072 56.072 54.000 0.001 0.000 0.869 114 D CB 0.527 41.328 40.800 0.001 0.000 1.160 114 D HN 0.737 nan 8.370 nan 0.000 0.484 115 G N 2.774 111.575 108.800 0.001 0.000 2.279 115 G HA2 -0.272 3.688 3.960 0.000 0.000 0.223 115 G HA3 -0.272 3.688 3.960 0.000 0.000 0.223 115 G C 0.541 175.436 174.900 -0.008 0.000 1.015 115 G CA -0.356 44.743 45.100 -0.001 0.000 0.621 115 G HN 0.546 nan 8.290 nan 0.000 0.506 116 N N 1.994 120.688 118.700 -0.010 0.000 2.444 116 N HA 0.387 5.127 4.740 0.000 0.000 0.255 116 N C -1.025 174.471 175.510 -0.022 0.000 1.255 116 N CA -0.980 52.060 53.050 -0.017 0.000 0.933 116 N CB 0.733 39.211 38.487 -0.015 0.000 1.143 116 N HN 0.061 nan 8.380 nan 0.000 0.453 117 P HA -0.161 nan 4.420 nan 0.000 0.216 117 P C 1.332 178.612 177.300 -0.033 0.000 1.167 117 P CA 1.357 64.425 63.100 -0.053 0.000 0.914 117 P CB 0.184 31.843 31.700 -0.067 0.000 0.793 118 I N -0.162 120.396 120.570 -0.021 0.000 2.127 118 I HA -0.174 3.996 4.170 0.000 0.000 0.241 118 I C -0.438 175.682 176.117 0.005 0.000 1.075 118 I CA 2.090 63.386 61.300 -0.006 0.000 1.334 118 I CB -1.924 36.074 38.000 -0.004 0.000 1.040 118 I HN 0.118 nan 8.210 nan 0.000 0.405 119 P HA -0.132 nan 4.420 nan 0.000 0.218 119 P C 1.579 178.891 177.300 0.019 0.000 1.149 119 P CA 1.912 65.020 63.100 0.013 0.000 0.817 119 P CB -0.154 31.552 31.700 0.009 0.000 0.785 120 S N -0.120 115.590 115.700 0.016 0.000 2.428 120 S HA 0.051 4.521 4.470 0.000 0.000 0.230 120 S C 2.249 176.878 174.600 0.049 0.000 1.014 120 S CA 0.831 59.049 58.200 0.029 0.000 0.957 120 S CB -1.157 62.057 63.200 0.024 0.000 0.784 120 S HN 0.134 nan 8.310 nan 0.000 0.499 121 A N 2.379 125.225 122.820 0.044 0.000 1.855 121 A HA 0.155 4.475 4.320 0.000 0.000 0.215 121 A C 2.179 179.797 177.584 0.057 0.000 1.191 121 A CA 1.222 53.301 52.037 0.070 0.000 0.613 121 A CB -0.823 18.208 19.000 0.052 0.000 0.829 121 A HN 0.506 nan 8.150 nan 0.000 0.442 122 I N 0.048 120.642 120.570 0.040 0.000 2.163 122 I HA -0.309 3.861 4.170 0.000 0.000 0.243 122 I C 2.867 179.006 176.117 0.036 0.000 1.085 122 I CA 1.241 62.562 61.300 0.035 0.000 1.347 122 I CB -0.362 37.657 38.000 0.031 0.000 1.044 122 I HN 0.347 nan 8.210 nan 0.000 0.408 123 A N 0.363 123.206 122.820 0.038 0.000 2.125 123 A HA 0.052 4.372 4.320 0.000 0.000 0.219 123 A C 1.972 179.579 177.584 0.038 0.000 1.156 123 A CA 1.633 53.693 52.037 0.039 0.000 0.671 123 A CB -0.492 18.530 19.000 0.036 0.000 0.794 123 A HN 0.466 nan 8.150 nan 0.000 0.459 124 A N -1.110 121.735 122.820 0.043 0.000 2.594 124 A HA 0.393 4.713 4.320 0.000 0.000 0.287 124 A C 0.517 178.118 177.584 0.029 0.000 1.227 124 A CA -0.117 51.944 52.037 0.039 0.000 0.952 124 A CB -0.278 18.755 19.000 0.054 0.000 1.161 124 A HN 0.343 nan 8.150 nan 0.000 0.524 125 N N 0.334 119.047 118.700 0.023 0.000 2.727 125 N HA -0.136 4.604 4.740 0.000 0.000 0.249 125 N C -0.426 175.093 175.510 0.015 0.000 1.048 125 N CA 1.384 54.439 53.050 0.008 0.000 0.714 125 N CB -1.008 37.476 38.487 -0.006 0.000 0.959 125 N HN 0.509 nan 8.380 nan 0.000 0.544 126 S N -1.727 113.998 115.700 0.042 0.000 2.667 126 S HA 0.847 5.317 4.470 0.000 0.000 0.292 126 S C 0.823 175.476 174.600 0.088 0.000 1.126 126 S CA -0.215 58.025 58.200 0.067 0.000 0.881 126 S CB 2.496 65.766 63.200 0.117 0.000 1.132 126 S HN 0.377 nan 8.310 nan 0.000 0.492 127 G N 0.112 108.983 108.800 0.118 0.000 2.857 127 G HA2 0.630 4.590 3.960 0.000 0.000 0.217 127 G HA3 0.630 4.590 3.960 0.000 0.000 0.217 127 G C -0.844 174.152 174.900 0.160 0.000 1.357 127 G CA -0.574 44.589 45.100 0.105 0.000 1.033 127 G HN 0.506 nan 8.290 nan 0.000 0.571 128 I N 0.650 121.279 120.570 0.098 0.000 2.440 128 I HA 0.454 4.624 4.170 0.000 0.000 0.294 128 I C -0.301 175.882 176.117 0.109 0.000 0.995 128 I CA -0.668 60.645 61.300 0.021 0.000 1.306 128 I CB 0.502 38.487 38.000 -0.026 0.000 1.407 128 I HN 0.643 nan 8.210 nan 0.000 0.501 129 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