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 1vap_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLFQFEKLIK KMTGKSGMLW YSAYGcYcGW GGQGRPKDAT DRccFVHDcc DATA SEQUENCE YGKVTGcNPK MDIYTYSVDN GNIVcGGTNP cKKQIcEcDR AAAIcFRDNL DATA SEQUENCE KTYDSKTYWK YPKKNcKEES EPc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.647 175.510 0.229 0.000 1.280 1 N CA 0.000 53.117 53.050 0.111 0.000 0.885 1 N CB 0.000 38.568 38.487 0.135 0.000 1.341 2 L N 0.043 121.416 121.223 0.249 0.000 2.127 2 L HA 0.092 3.956 4.340 -0.794 0.000 0.211 2 L C 1.759 178.705 176.870 0.126 0.000 1.089 2 L CA 1.625 56.593 54.840 0.213 0.000 0.757 2 L CB -1.546 40.560 42.059 0.078 0.000 0.899 2 L HN 0.591 nan 8.230 nan 0.000 0.434 3 F N -0.018 120.010 119.950 0.131 0.000 2.126 3 F HA -0.237 3.818 4.527 -0.787 0.000 0.299 3 F C 2.690 178.560 175.800 0.116 0.000 1.096 3 F CA 1.115 59.176 58.000 0.101 0.000 1.255 3 F CB -0.850 38.189 39.000 0.066 0.000 0.997 3 F HN 0.200 nan 8.300 nan 0.000 0.479 4 Q N -0.784 119.187 119.800 0.285 0.000 2.050 4 Q HA -0.196 3.667 4.340 -0.794 0.000 0.202 4 Q C 2.251 178.429 176.000 0.297 0.000 0.980 4 Q CA 1.502 57.430 55.803 0.209 0.000 0.840 4 Q CB -0.590 28.099 28.738 -0.081 0.000 0.898 4 Q HN 0.320 nan 8.270 nan 0.000 0.424 5 F N 2.210 122.258 119.950 0.164 0.000 2.091 5 F HA -0.255 3.491 4.527 -1.301 0.000 0.299 5 F C 2.252 178.108 175.800 0.094 0.000 1.103 5 F CA 1.999 60.093 58.000 0.156 0.000 1.228 5 F CB -0.547 38.564 39.000 0.185 0.000 0.984 5 F HN 0.074 nan 8.300 nan 0.000 0.477 6 E N 0.475 120.729 120.200 0.090 0.000 2.118 6 E HA -0.206 3.667 4.350 -0.794 0.000 0.195 6 E C 2.109 178.719 176.600 0.015 0.000 0.992 6 E CA 1.717 58.097 56.400 -0.032 0.000 0.804 6 E CB -0.165 29.536 29.700 0.003 0.000 0.741 6 E HN 0.258 nan 8.360 nan 0.000 0.458 7 K N 0.149 120.603 120.400 0.090 0.000 2.026 7 K HA -0.116 3.727 4.320 -0.794 0.000 0.208 7 K C 2.308 178.935 176.600 0.044 0.000 1.048 7 K CA 1.284 57.628 56.287 0.096 0.000 0.929 7 K CB -0.436 32.163 32.500 0.165 0.000 0.713 7 K HN 0.299 nan 8.250 nan 0.000 0.439 8 L N 0.681 121.917 121.223 0.022 0.000 2.093 8 L HA -0.128 3.735 4.340 -0.794 0.000 0.208 8 L C 2.535 179.393 176.870 -0.021 0.000 1.085 8 L CA 0.955 55.785 54.840 -0.017 0.000 0.755 8 L CB -0.473 41.597 42.059 0.019 0.000 0.904 8 L HN 0.098 nan 8.230 nan 0.000 0.435 9 I N 0.014 120.545 120.570 -0.065 0.000 2.163 9 I HA -0.314 3.380 4.170 -0.794 0.000 0.240 9 I C 2.739 178.844 176.117 -0.021 0.000 1.081 9 I CA 1.291 62.538 61.300 -0.087 0.000 1.353 9 I CB -0.305 37.570 38.000 -0.209 0.000 1.054 9 I HN 0.232 nan 8.210 nan 0.000 0.407 10 K N 1.494 121.893 120.400 -0.001 0.000 2.034 10 K HA -0.316 3.527 4.320 -0.794 0.000 0.214 10 K C 2.209 178.821 176.600 0.020 0.000 1.051 10 K CA 2.122 58.425 56.287 0.026 0.000 0.931 10 K CB -0.128 32.397 32.500 0.042 0.000 0.715 10 K HN 0.072 nan 8.250 nan 0.000 0.446 11 K N -0.276 120.137 120.400 0.022 0.000 2.044 11 K HA -0.159 3.685 4.320 -0.794 0.000 0.210 11 K C 2.117 178.723 176.600 0.010 0.000 1.049 11 K CA 2.040 58.341 56.287 0.024 0.000 0.927 11 K CB 0.012 32.528 32.500 0.027 0.000 0.713 11 K HN 0.156 nan 8.250 nan 0.000 0.443 12 M N -0.149 119.451 119.600 -0.001 0.000 2.334 12 M HA -0.035 3.969 4.480 -0.794 0.000 0.266 12 M C 2.210 178.505 176.300 -0.007 0.000 1.082 12 M CA 1.629 56.925 55.300 -0.007 0.000 1.141 12 M CB -0.344 32.244 32.600 -0.019 0.000 1.380 12 M HN 0.409 nan 8.290 nan 0.000 0.440 13 T N -3.695 110.855 114.554 -0.006 0.000 3.038 13 T HA 0.348 4.221 4.350 -0.794 0.000 0.244 13 T C 1.567 176.242 174.700 -0.041 0.000 1.016 13 T CA 1.186 63.276 62.100 -0.017 0.000 1.098 13 T CB 0.383 69.254 68.868 0.005 0.000 0.954 13 T HN 0.466 nan 8.240 nan 0.000 0.469 14 G N 1.483 110.270 108.800 -0.021 0.000 2.175 14 G HA2 -0.200 3.283 3.960 -0.794 0.000 0.244 14 G HA3 -0.200 3.283 3.960 -0.794 0.000 0.244 14 G C -0.066 174.820 174.900 -0.023 0.000 0.982 14 G CA 0.271 45.356 45.100 -0.026 0.000 0.641 14 G HN 0.754 nan 8.290 nan 0.000 0.527 15 K N 0.470 120.862 120.400 -0.013 0.000 2.156 15 K HA 0.648 4.492 4.320 -0.794 0.000 0.250 15 K C 0.194 176.897 176.600 0.172 0.000 0.955 15 K CA -0.094 56.220 56.287 0.044 0.000 0.855 15 K CB 1.853 34.284 32.500 -0.114 0.000 1.101 15 K HN 0.232 nan 8.250 nan 0.000 0.434 16 S N 0.500 116.376 115.700 0.292 0.000 2.499 16 S HA 0.171 4.165 4.470 -0.794 0.000 0.275 16 S C 1.181 175.910 174.600 0.214 0.000 1.257 16 S CA -0.405 57.907 58.200 0.186 0.000 1.050 16 S CB 0.808 64.073 63.200 0.108 0.000 0.937 16 S HN 0.737 nan 8.310 nan 0.000 0.490 17 G N 4.325 113.193 108.800 0.114 0.000 2.418 17 G HA2 -0.212 3.271 3.960 -0.794 0.000 0.217 17 G HA3 -0.212 3.271 3.960 -0.794 0.000 0.217 17 G C 1.206 176.163 174.900 0.094 0.000 1.158 17 G CA 1.092 46.257 45.100 0.108 0.000 0.771 17 G HN 0.697 nan 8.290 nan 0.000 0.545 18 M N 0.189 119.804 119.600 0.026 0.000 2.159 18 M HA 0.121 4.125 4.480 -0.794 0.000 0.263 18 M C 2.294 178.578 176.300 -0.027 0.000 1.063 18 M CA 1.211 56.514 55.300 0.006 0.000 1.110 18 M CB -0.280 32.307 32.600 -0.021 0.000 1.374 18 M HN 0.189 nan 8.290 nan 0.000 0.411 19 L N -2.565 118.585 121.223 -0.122 0.000 2.084 19 L HA -0.109 3.755 4.340 -0.794 0.000 0.202 19 L C 2.045 178.615 176.870 -0.501 0.000 1.074 19 L CA 1.192 55.798 54.840 -0.391 0.000 0.757 19 L CB -0.749 40.948 42.059 -0.603 0.000 0.918 19 L HN 0.393 nan 8.230 nan 0.000 0.444 20 W N -1.641 119.604 121.300 -0.091 0.000 2.576 20 W HA -0.049 4.124 4.660 -0.811 0.000 0.275 20 W C 1.480 177.745 176.519 -0.424 0.000 1.241 20 W CA 0.083 57.223 57.345 -0.340 0.000 1.328 20 W CB 0.089 29.120 29.460 -0.715 0.000 1.092 20 W HN 0.030 nan 8.180 nan 0.000 0.586 21 Y N -0.614 119.769 120.300 0.139 0.000 2.641 21 Y HA 0.127 4.236 4.550 -0.734 0.000 0.248 21 Y C 1.957 177.927 175.900 0.116 0.000 1.170 21 Y CA 0.108 58.223 58.100 0.025 0.000 1.201 21 Y CB -0.283 37.955 38.460 -0.369 0.000 1.232 21 Y HN -0.133 nan 8.280 nan 0.000 0.537 22 S N -0.544 115.299 115.700 0.239 0.000 2.575 22 S HA 0.494 4.488 4.470 -0.794 0.000 0.215 22 S C 1.043 175.753 174.600 0.183 0.000 0.966 22 S CA 0.286 58.606 58.200 0.201 0.000 0.911 22 S CB 0.326 63.604 63.200 0.131 0.000 0.780 22 S HN 0.179 nan 8.310 nan 0.000 0.514 23 A N 0.371 123.309 122.820 0.197 0.000 3.455 23 A HA 0.517 4.361 4.320 -0.794 0.000 0.225 23 A C -1.017 176.648 177.584 0.136 0.000 1.052 23 A CA -0.486 51.598 52.037 0.078 0.000 1.005 23 A CB -0.092 18.807 19.000 -0.168 0.000 1.318 23 A HN 0.464 nan 8.150 nan 0.000 0.639 24 Y N 0.655 121.040 120.300 0.141 0.000 2.350 24 Y HA 0.532 4.613 4.550 -0.781 0.000 0.338 24 Y C 0.760 176.730 175.900 0.117 0.000 0.961 24 Y CA 0.433 58.633 58.100 0.167 0.000 1.100 24 Y CB 1.310 39.889 38.460 0.198 0.000 1.179 24 Y HN 1.509 nan 8.280 nan 0.000 0.454 25 G N 2.934 111.636 108.800 -0.164 0.000 2.552 25 G HA2 -0.318 3.165 3.960 -0.794 0.000 0.265 25 G HA3 -0.318 3.165 3.960 -0.794 0.000 0.265 25 G C 0.726 175.636 174.900 0.016 0.000 1.234 25 G CA -0.027 44.925 45.100 -0.246 0.000 0.944 25 G HN 0.869 nan 8.290 nan 0.000 0.568 26 c N -1.204 117.402 118.600 0.010 0.000 2.533 26 c HA 0.400 4.494 4.570 -0.794 0.000 0.272 26 c C 2.048 176.041 174.090 -0.162 0.000 1.371 26 c CA 1.498 57.827 56.329 -0.001 0.000 1.758 26 c CB -1.051 41.461 42.510 0.002 0.000 1.972 26 c HN 0.492 nan 8.230 nan 0.000 0.522 27 Y N -1.519 118.872 120.300 0.152 0.000 2.512 27 Y HA 0.254 4.318 4.550 -0.810 0.000 0.268 27 Y C 1.514 177.549 175.900 0.225 0.000 1.102 27 Y CA -0.322 57.892 58.100 0.190 0.000 1.261 27 Y CB -0.258 38.342 38.460 0.234 0.000 1.250 27 Y HN 0.056 nan 8.280 nan 0.000 0.506 28 c N 2.348 121.183 118.600 0.392 0.000 2.624 28 c HA 0.545 4.639 4.570 -0.794 0.000 0.397 28 c C 1.198 175.475 174.090 0.311 0.000 1.331 28 c CA 0.662 57.221 56.329 0.383 0.000 1.716 28 c CB -1.262 41.511 42.510 0.438 0.000 2.452 28 c HN 0.827 nan 8.230 nan 0.000 0.586 29 G N 3.277 112.260 108.800 0.305 0.000 2.428 29 G HA2 -0.143 3.340 3.960 -0.794 0.000 0.202 29 G HA3 -0.143 3.340 3.960 -0.794 0.000 0.202 29 G C -0.852 174.229 174.900 0.301 0.000 1.247 29 G CA -0.427 44.846 45.100 0.288 0.000 1.020 29 G HN 0.821 nan 8.290 nan 0.000 0.529 30 W N 2.420 123.779 121.300 0.098 0.000 2.308 30 W HA 0.499 4.676 4.660 -0.804 0.000 0.324 30 W C 1.011 177.558 176.519 0.047 0.000 1.387 30 W CA 2.615 60.004 57.345 0.073 0.000 1.250 30 W CB 0.141 29.630 29.460 0.048 0.000 1.257 30 W HN 2.314 nan 8.180 nan 0.000 0.554 31 G N 2.760 111.397 108.800 -0.271 0.000 2.760 31 G HA2 0.424 3.908 3.960 -0.794 0.000 0.246 31 G HA3 0.424 3.908 3.960 -0.794 0.000 0.246 31 G C -0.263 174.542 174.900 -0.158 0.000 1.359 31 G CA -0.352 44.568 45.100 -0.301 0.000 0.861 31 G HN 1.866 nan 8.290 nan 0.000 0.541 32 G N -0.839 107.810 108.800 -0.252 0.000 2.158 32 G HA2 0.757 4.240 3.960 -0.794 0.000 0.238 32 G HA3 0.757 4.240 3.960 -0.794 0.000 0.238 32 G C -0.847 173.721 174.900 -0.554 0.000 1.723 32 G CA 0.846 45.599 45.100 -0.578 0.000 0.911 32 G HN 2.048 nan 8.290 nan 0.000 0.741 33 Q N 1.040 120.413 119.800 -0.710 0.000 2.685 33 Q HA 0.800 4.664 4.340 -0.794 0.000 0.301 33 Q C 0.635 176.559 176.000 -0.127 0.000 0.924 33 Q CA -0.459 55.202 55.803 -0.236 0.000 0.755 33 Q CB 1.346 30.024 28.738 -0.099 0.000 1.470 33 Q HN 2.536 nan 8.270 nan 0.000 0.434 34 G N 0.676 109.524 108.800 0.081 0.000 2.569 34 G HA2 -0.270 3.214 3.960 -0.794 0.000 0.259 34 G HA3 -0.270 3.214 3.960 -0.794 0.000 0.259 34 G C -0.975 174.060 174.900 0.226 0.000 1.263 34 G CA 0.052 45.222 45.100 0.116 0.000 0.928 34 G HN 0.688 nan 8.290 nan 0.000 0.572 35 R N 1.018 121.597 120.500 0.132 0.000 2.604 35 R HA 0.591 4.455 4.340 -0.794 0.000 0.287 35 R C -2.372 173.968 176.300 0.067 0.000 0.970 35 R CA -1.569 54.547 56.100 0.026 0.000 0.946 35 R CB 1.463 31.730 30.300 -0.056 0.000 1.127 35 R HN 0.429 nan 8.270 nan 0.000 0.473 36 P HA -0.003 nan 4.420 nan 0.000 0.269 36 P C -0.256 176.983 177.300 -0.103 0.000 1.209 36 P CA -0.121 62.968 63.100 -0.018 0.000 0.776 36 P CB 0.719 32.332 31.700 -0.145 0.000 0.876 37 K N 1.144 121.423 120.400 -0.203 0.000 2.262 37 K HA 0.046 3.890 4.320 -0.794 0.000 0.200 37 K C 0.665 177.081 176.600 -0.308 0.000 1.049 37 K CA 1.158 57.234 56.287 -0.351 0.000 0.979 37 K CB -0.095 31.943 32.500 -0.771 0.000 0.773 37 K HN 0.684 nan 8.250 nan 0.000 0.474 38 D N -2.621 117.632 120.400 -0.244 0.000 2.759 38 D HA 0.230 4.394 4.640 -0.794 0.000 0.321 38 D C 0.569 176.866 176.300 -0.006 0.000 1.267 38 D CA -0.139 53.801 54.000 -0.099 0.000 0.933 38 D CB 0.396 41.151 40.800 -0.075 0.000 1.431 38 D HN -0.170 nan 8.370 nan 0.000 0.504 39 A N 0.004 122.849 122.820 0.042 0.000 1.883 39 A HA -0.107 3.737 4.320 -0.794 0.000 0.217 39 A C 1.987 179.637 177.584 0.111 0.000 1.186 39 A CA 2.735 54.812 52.037 0.066 0.000 0.624 39 A CB -1.365 17.677 19.000 0.070 0.000 0.822 39 A HN 0.646 nan 8.150 nan 0.000 0.444 40 T N -0.192 114.445 114.554 0.137 0.000 2.622 40 T HA -0.174 3.700 4.350 -0.794 0.000 0.266 40 T C 1.763 176.601 174.700 0.231 0.000 1.047 40 T CA 1.712 63.918 62.100 0.177 0.000 1.159 40 T CB -0.494 68.346 68.868 -0.047 0.000 0.863 40 T HN 0.529 nan 8.240 nan 0.000 0.422 41 D N 0.476 121.004 120.400 0.213 0.000 2.190 41 D HA -0.094 4.070 4.640 -0.794 0.000 0.200 41 D C 2.280 178.710 176.300 0.216 0.000 0.992 41 D CA 0.958 55.110 54.000 0.254 0.000 0.854 41 D CB -0.193 40.673 40.800 0.110 0.000 0.936 41 D HN 0.260 nan 8.370 nan 0.000 0.462 42 R N -0.619 119.961 120.500 0.133 0.000 2.092 42 R HA -0.063 3.801 4.340 -0.794 0.000 0.231 42 R C 2.398 178.795 176.300 0.161 0.000 1.119 42 R CA 1.122 57.286 56.100 0.108 0.000 0.970 42 R CB -0.370 29.955 30.300 0.041 0.000 0.864 42 R HN 0.230 nan 8.270 nan 0.000 0.440 43 c N -0.354 118.341 118.600 0.158 0.000 2.413 43 c HA -0.159 3.935 4.570 -0.794 0.000 0.276 43 c C 2.837 176.989 174.090 0.104 0.000 1.248 43 c CA 0.515 56.889 56.329 0.075 0.000 1.742 43 c CB -0.899 41.675 42.510 0.107 0.000 2.017 43 c HN 0.674 nan 8.230 nan 0.000 0.481 44 c N -0.277 118.486 118.600 0.272 0.000 2.466 44 c HA -0.068 4.025 4.570 -0.794 0.000 0.278 44 c C 2.413 176.641 174.090 0.230 0.000 1.288 44 c CA 0.750 57.269 56.329 0.317 0.000 1.722 44 c CB -1.631 41.142 42.510 0.438 0.000 2.017 44 c HN 0.683 nan 8.230 nan 0.000 0.488 45 F N 2.041 121.976 119.950 -0.025 0.000 2.095 45 F HA -0.167 3.883 4.527 -0.796 0.000 0.298 45 F C 2.157 177.844 175.800 -0.189 0.000 1.104 45 F CA 1.867 59.653 58.000 -0.357 0.000 1.232 45 F CB -0.604 38.014 39.000 -0.637 0.000 0.987 45 F HN 0.043 nan 8.300 nan 0.000 0.475 46 V N 0.547 120.359 119.914 -0.170 0.000 2.427 46 V HA -0.307 3.337 4.120 -0.794 0.000 0.248 46 V C 2.577 178.525 176.094 -0.244 0.000 1.051 46 V CA 2.214 64.356 62.300 -0.263 0.000 1.048 46 V CB -1.100 30.685 31.823 -0.063 0.000 0.666 46 V HN 0.544 nan 8.190 nan 0.000 0.456 47 H N 0.282 119.200 119.070 -0.254 0.000 2.319 47 H HA -0.197 4.534 4.556 0.291 0.000 0.299 47 H C 2.126 177.225 175.328 -0.381 0.000 1.092 47 H CA 2.168 58.021 56.048 -0.324 0.000 1.302 47 H CB 0.069 29.659 29.762 -0.286 0.000 1.373 47 H HN 0.398 nan 8.280 nan 0.000 0.497 48 D N -0.083 120.152 120.400 -0.274 0.000 2.117 48 D HA -0.121 4.043 4.640 -0.794 0.000 0.197 48 D C 2.560 178.698 176.300 -0.270 0.000 0.987 48 D CA 0.966 54.821 54.000 -0.242 0.000 0.829 48 D CB -0.699 40.076 40.800 -0.042 0.000 0.961 48 D HN 0.360 nan 8.370 nan 0.000 0.460 49 c N 0.114 118.473 118.600 -0.403 0.000 2.429 49 c HA -0.142 3.952 4.570 -0.794 0.000 0.277 49 c C 3.031 176.985 174.090 -0.227 0.000 1.262 49 c CA 0.142 56.251 56.329 -0.368 0.000 1.733 49 c CB -0.976 41.215 42.510 -0.532 0.000 2.010 49 c HN 0.481 nan 8.230 nan 0.000 0.483 50 c N -0.370 118.087 118.600 -0.238 0.000 2.432 50 c HA -0.118 3.975 4.570 -0.794 0.000 0.277 50 c C 2.643 176.702 174.090 -0.052 0.000 1.249 50 c CA 0.979 57.212 56.329 -0.160 0.000 1.725 50 c CB -1.459 40.932 42.510 -0.197 0.000 2.028 50 c HN 0.646 nan 8.230 nan 0.000 0.477 51 Y N 1.292 121.392 120.300 -0.333 0.000 2.200 51 Y HA 0.044 4.201 4.550 -0.656 0.000 0.290 51 Y C 2.716 178.514 175.900 -0.170 0.000 1.137 51 Y CA 1.351 59.293 58.100 -0.263 0.000 1.163 51 Y CB -1.482 36.804 38.460 -0.290 0.000 0.988 51 Y HN 0.405 nan 8.280 nan 0.000 0.518 52 G N -0.407 108.398 108.800 0.008 0.000 2.462 52 G HA2 -0.259 3.224 3.960 -0.794 0.000 0.220 52 G HA3 -0.259 3.224 3.960 -0.794 0.000 0.220 52 G C 1.655 176.528 174.900 -0.045 0.000 1.121 52 G CA 0.821 45.904 45.100 -0.029 0.000 0.758 52 G HN 0.350 nan 8.290 nan 0.000 0.559 53 K N -0.447 119.920 120.400 -0.056 0.000 2.426 53 K HA 0.207 4.050 4.320 -0.794 0.000 0.193 53 K C 0.213 176.777 176.600 -0.059 0.000 1.028 53 K CA -0.324 55.928 56.287 -0.057 0.000 1.047 53 K CB 0.752 33.214 32.500 -0.064 0.000 0.821 53 K HN 0.122 nan 8.250 nan 0.000 0.513 54 V N 2.465 122.336 119.914 -0.072 0.000 2.508 54 V HA 0.056 3.699 4.120 -0.794 0.000 0.281 54 V C -0.019 176.032 176.094 -0.073 0.000 1.041 54 V CA 0.182 62.428 62.300 -0.089 0.000 1.016 54 V CB 1.172 32.907 31.823 -0.146 0.000 0.984 54 V HN 0.150 nan 8.190 nan 0.000 0.478 55 T N 3.173 117.692 114.554 -0.059 0.000 2.848 55 T HA 0.632 4.505 4.350 -0.794 0.000 0.285 55 T C 0.738 175.413 174.700 -0.041 0.000 0.995 55 T CA 0.229 62.302 62.100 -0.045 0.000 0.970 55 T CB 1.519 70.366 68.868 -0.035 0.000 0.976 55 T HN 1.194 nan 8.240 nan 0.000 0.441 56 G N 1.113 109.891 108.800 -0.037 0.000 2.144 56 G HA2 -0.163 3.321 3.960 -0.794 0.000 0.218 56 G HA3 -0.163 3.321 3.960 -0.794 0.000 0.218 56 G C 0.282 175.163 174.900 -0.030 0.000 0.988 56 G CA 0.009 45.092 45.100 -0.029 0.000 0.659 56 G HN 1.557 nan 8.290 nan 0.000 0.522 57 c N -1.892 116.683 118.600 -0.043 0.000 3.295 57 c HA 0.826 4.919 4.570 -0.794 0.000 0.341 57 c C -0.566 173.482 174.090 -0.070 0.000 1.418 57 c CA -1.044 55.258 56.329 -0.045 0.000 1.240 57 c CB 1.710 44.199 42.510 -0.035 0.000 1.562 57 c HN 0.547 nan 8.230 nan 0.000 0.457 58 N N 1.850 120.509 118.700 -0.068 0.000 2.511 58 N HA 0.453 4.716 4.740 -0.794 0.000 0.249 58 N C -1.552 173.869 175.510 -0.149 0.000 0.971 58 N CA -1.913 51.084 53.050 -0.088 0.000 0.938 58 N CB 1.937 40.402 38.487 -0.037 0.000 1.131 58 N HN 0.661 nan 8.380 nan 0.000 0.505 59 P HA -0.053 nan 4.420 nan 0.000 0.226 59 P C 0.534 177.555 177.300 -0.464 0.000 1.153 59 P CA 0.951 63.685 63.100 -0.611 0.000 0.777 59 P CB 0.769 31.721 31.700 -1.247 0.000 0.794 60 K N -1.405 118.890 120.400 -0.175 0.000 2.166 60 K HA 0.112 3.956 4.320 -0.794 0.000 0.201 60 K C 2.038 178.693 176.600 0.091 0.000 1.052 60 K CA 0.916 57.245 56.287 0.070 0.000 0.969 60 K CB -0.106 32.479 32.500 0.141 0.000 0.761 60 K HN 0.044 nan 8.250 nan 0.000 0.459 61 M N 0.600 120.228 119.600 0.045 0.000 2.552 61 M HA 0.055 4.059 4.480 -0.794 0.000 0.264 61 M C -0.340 175.986 176.300 0.044 0.000 1.159 61 M CA 0.738 56.076 55.300 0.064 0.000 1.176 61 M CB 0.554 33.187 32.600 0.055 0.000 1.327 61 M HN -0.131 nan 8.290 nan 0.000 0.481 62 D N 0.566 120.976 120.400 0.017 0.000 2.362 62 D HA 0.217 4.381 4.640 -0.794 0.000 0.242 62 D C -0.390 175.911 176.300 0.001 0.000 1.132 62 D CA 0.304 54.313 54.000 0.015 0.000 0.907 62 D CB 0.818 41.628 40.800 0.016 0.000 1.195 62 D HN 0.133 nan 8.370 nan 0.000 0.429 63 I N 2.405 122.963 120.570 -0.020 0.000 2.315 63 I HA 0.132 3.825 4.170 -0.794 0.000 0.291 63 I C -0.165 175.944 176.117 -0.013 0.000 1.006 63 I CA -0.868 60.374 61.300 -0.096 0.000 1.265 63 I CB 0.270 38.226 38.000 -0.072 0.000 1.387 63 I HN 0.241 nan 8.210 nan 0.000 0.475 64 Y N 3.088 123.445 120.300 0.095 0.000 2.519 64 Y HA 0.688 4.754 4.550 -0.806 0.000 0.324 64 Y C 0.071 176.048 175.900 0.127 0.000 1.214 64 Y CA -1.550 56.607 58.100 0.095 0.000 1.260 64 Y CB 0.090 38.605 38.460 0.092 0.000 1.311 64 Y HN 0.295 nan 8.280 nan 0.000 0.505 65 T N 2.858 117.635 114.554 0.372 0.000 2.767 65 T HA 0.494 4.368 4.350 -0.794 0.000 0.284 65 T C -1.484 173.411 174.700 0.325 0.000 0.973 65 T CA -0.430 61.805 62.100 0.224 0.000 0.996 65 T CB -0.132 68.797 68.868 0.102 0.000 0.927 65 T HN 0.689 nan 8.240 nan 0.000 0.456 66 Y N 0.184 120.587 120.300 0.171 0.000 2.581 66 Y HA 0.733 4.818 4.550 -0.776 0.000 0.337 66 Y C -0.769 175.187 175.900 0.094 0.000 1.108 66 Y CA -1.330 56.852 58.100 0.138 0.000 1.033 66 Y CB 1.044 39.622 38.460 0.196 0.000 1.318 66 Y HN 0.613 nan 8.280 nan 0.000 0.459 67 S N 1.243 117.054 115.700 0.185 0.000 2.570 67 S HA 0.806 4.800 4.470 -0.794 0.000 0.286 67 S C -1.713 173.013 174.600 0.210 0.000 1.099 67 S CA -0.878 57.374 58.200 0.086 0.000 0.913 67 S CB 1.695 64.910 63.200 0.024 0.000 1.085 67 S HN 0.783 nan 8.310 nan 0.000 0.480 68 V N 2.188 122.199 119.914 0.162 0.000 2.350 68 V HA 0.452 4.096 4.120 -0.794 0.000 0.276 68 V C -1.035 175.108 176.094 0.081 0.000 1.028 68 V CA -0.429 61.957 62.300 0.144 0.000 0.860 68 V CB 1.100 33.019 31.823 0.160 0.000 0.990 68 V HN 0.900 nan 8.190 nan 0.000 0.453 69 D N 4.008 124.448 120.400 0.067 0.000 2.454 69 D HA 0.310 4.473 4.640 -0.794 0.000 0.247 69 D C 0.276 176.598 176.300 0.036 0.000 1.129 69 D CA -0.313 53.713 54.000 0.044 0.000 0.877 69 D CB 0.629 41.453 40.800 0.039 0.000 1.082 69 D HN 0.656 nan 8.370 nan 0.000 0.537 70 N N 1.693 120.412 118.700 0.031 0.000 2.725 70 N HA -0.241 4.023 4.740 -0.794 0.000 0.251 70 N C 0.999 176.524 175.510 0.025 0.000 1.031 70 N CA 0.484 53.549 53.050 0.025 0.000 0.720 70 N CB -0.451 38.047 38.487 0.019 0.000 0.930 70 N HN 0.757 nan 8.380 nan 0.000 0.543 71 G N -1.232 107.587 108.800 0.032 0.000 2.241 71 G HA2 -0.334 3.150 3.960 -0.794 0.000 0.244 71 G HA3 -0.334 3.150 3.960 -0.794 0.000 0.244 71 G C -0.075 174.844 174.900 0.032 0.000 0.998 71 G CA 0.394 45.511 45.100 0.030 0.000 0.621 71 G HN 0.572 nan 8.290 nan 0.000 0.519 72 N N 0.074 118.795 118.700 0.035 0.000 2.473 72 N HA 0.617 4.881 4.740 -0.794 0.000 0.291 72 N C -0.211 175.333 175.510 0.056 0.000 1.083 72 N CA -0.616 52.453 53.050 0.033 0.000 0.951 72 N CB 1.429 39.932 38.487 0.026 0.000 1.164 72 N HN 0.229 nan 8.380 nan 0.000 0.480 73 I N 1.994 122.592 120.570 0.047 0.000 2.312 73 I HA 0.178 3.872 4.170 -0.794 0.000 0.291 73 I C -0.330 175.829 176.117 0.071 0.000 1.031 73 I CA -0.585 60.761 61.300 0.076 0.000 1.293 73 I CB 1.028 39.035 38.000 0.011 0.000 1.403 73 I HN 0.189 nan 8.210 nan 0.000 0.484 74 V N 7.267 127.251 119.914 0.117 0.000 2.459 74 V HA 0.368 4.011 4.120 -0.794 0.000 0.295 74 V C -0.456 175.707 176.094 0.115 0.000 1.029 74 V CA -0.358 61.992 62.300 0.083 0.000 0.874 74 V CB 1.548 33.412 31.823 0.069 0.000 0.985 74 V HN 0.875 nan 8.190 nan 0.000 0.438 75 c N 6.980 125.616 118.600 0.061 0.000 2.225 75 c HA 0.772 4.865 4.570 -0.794 0.000 0.328 75 c C 1.111 175.231 174.090 0.050 0.000 1.187 75 c CA 0.160 56.520 56.329 0.053 0.000 1.665 75 c CB -0.685 41.805 42.510 -0.034 0.000 2.253 75 c HN 1.122 nan 8.230 nan 0.000 0.497 76 G N 1.858 110.708 108.800 0.083 0.000 2.940 76 G HA2 0.792 4.275 3.960 -0.794 0.000 0.164 76 G HA3 0.792 4.275 3.960 -0.794 0.000 0.164 76 G C 0.189 175.122 174.900 0.056 0.000 1.326 76 G CA 0.258 45.392 45.100 0.056 0.000 1.020 76 G HN 1.466 nan 8.290 nan 0.000 0.586 77 G N -2.269 106.557 108.800 0.044 0.000 2.796 77 G HA2 0.169 3.652 3.960 -0.794 0.000 0.571 77 G HA3 0.169 3.652 3.960 -0.794 0.000 0.571 77 G C 0.757 175.672 174.900 0.025 0.000 1.370 77 G CA 0.875 45.998 45.100 0.038 0.000 0.856 77 G HN 1.751 nan 8.290 nan 0.000 0.538 78 T N -2.484 112.082 114.554 0.020 0.000 3.001 78 T HA 0.235 4.109 4.350 -0.794 0.000 0.251 78 T C 0.866 175.573 174.700 0.010 0.000 1.040 78 T CA 0.860 62.967 62.100 0.012 0.000 0.985 78 T CB 0.166 69.039 68.868 0.008 0.000 1.011 78 T HN 0.880 nan 8.240 nan 0.000 0.509 79 N N 2.984 121.693 118.700 0.016 0.000 2.411 79 N HA 0.229 4.493 4.740 -0.794 0.000 0.259 79 N C -2.107 173.407 175.510 0.007 0.000 1.103 79 N CA -2.120 50.937 53.050 0.012 0.000 0.954 79 N CB 1.763 40.260 38.487 0.018 0.000 1.085 79 N HN -0.019 nan 8.380 nan 0.000 0.485 80 P HA -0.020 nan 4.420 nan 0.000 0.217 80 P C 1.371 178.659 177.300 -0.020 0.000 1.151 80 P CA 0.531 63.623 63.100 -0.012 0.000 0.828 80 P CB 0.241 31.933 31.700 -0.014 0.000 0.788 81 c N -0.153 118.437 118.600 -0.018 0.000 2.466 81 c HA -0.036 4.058 4.570 -0.794 0.000 0.278 81 c C 2.408 176.483 174.090 -0.024 0.000 1.288 81 c CA 1.038 57.349 56.329 -0.029 0.000 1.722 81 c CB -1.422 41.073 42.510 -0.026 0.000 2.017 81 c HN 0.136 nan 8.230 nan 0.000 0.488 82 K N 0.317 120.721 120.400 0.007 0.000 2.097 82 K HA -0.105 3.738 4.320 -0.794 0.000 0.206 82 K C 2.317 178.931 176.600 0.024 0.000 1.049 82 K CA 1.170 57.490 56.287 0.056 0.000 0.933 82 K CB -0.140 32.419 32.500 0.097 0.000 0.717 82 K HN 0.433 nan 8.250 nan 0.000 0.442 83 K N 1.002 121.397 120.400 -0.008 0.000 2.097 83 K HA -0.193 3.650 4.320 -0.794 0.000 0.205 83 K C 2.208 178.745 176.600 -0.106 0.000 1.050 83 K CA 1.185 57.443 56.287 -0.049 0.000 0.938 83 K CB -0.018 32.466 32.500 -0.026 0.000 0.718 83 K HN 0.249 nan 8.250 nan 0.000 0.442 84 Q N 0.871 120.620 119.800 -0.086 0.000 2.096 84 Q HA -0.168 3.696 4.340 -0.794 0.000 0.204 84 Q C 2.074 177.990 176.000 -0.140 0.000 0.982 84 Q CA 1.462 57.205 55.803 -0.100 0.000 0.850 84 Q CB -0.089 28.601 28.738 -0.080 0.000 0.901 84 Q HN 0.292 nan 8.270 nan 0.000 0.422 85 I N -0.132 120.345 120.570 -0.155 0.000 2.226 85 I HA -0.333 3.360 4.170 -0.794 0.000 0.245 85 I C 2.760 178.641 176.117 -0.393 0.000 1.100 85 I CA 0.830 62.019 61.300 -0.184 0.000 1.374 85 I CB -0.549 37.433 38.000 -0.029 0.000 1.057 85 I HN 0.451 nan 8.210 nan 0.000 0.413 86 c N 1.454 119.657 118.600 -0.662 0.000 2.429 86 c HA -0.153 3.940 4.570 -0.794 0.000 0.277 86 c C 2.720 176.533 174.090 -0.462 0.000 1.262 86 c CA 1.274 56.969 56.329 -1.057 0.000 1.733 86 c CB -0.977 41.116 42.510 -0.695 0.000 2.010 86 c HN 0.467 nan 8.230 nan 0.000 0.483 87 E N -0.514 119.521 120.200 -0.276 0.000 2.110 87 E HA -0.205 3.669 4.350 -0.794 0.000 0.193 87 E C 2.265 178.784 176.600 -0.134 0.000 0.988 87 E CA 1.755 58.057 56.400 -0.163 0.000 0.804 87 E CB -0.225 29.404 29.700 -0.118 0.000 0.745 87 E HN 0.754 nan 8.360 nan 0.000 0.458 88 c N 1.193 119.719 118.600 -0.122 0.000 2.473 88 c HA -0.118 3.976 4.570 -0.794 0.000 0.279 88 c C 2.258 176.330 174.090 -0.029 0.000 1.250 88 c CA 0.596 56.882 56.329 -0.073 0.000 1.713 88 c CB -0.796 41.700 42.510 -0.025 0.000 2.066 88 c HN 0.447 nan 8.230 nan 0.000 0.474 89 D N 0.366 120.723 120.400 -0.072 0.000 2.108 89 D HA -0.173 3.991 4.640 -0.794 0.000 0.190 89 D C 2.225 178.535 176.300 0.016 0.000 0.995 89 D CA 1.329 55.261 54.000 -0.114 0.000 0.834 89 D CB -0.629 40.134 40.800 -0.061 0.000 0.967 89 D HN 0.448 nan 8.370 nan 0.000 0.446 90 R N 0.603 121.065 120.500 -0.063 0.000 2.117 90 R HA -0.159 3.705 4.340 -0.794 0.000 0.243 90 R C 2.030 178.278 176.300 -0.087 0.000 1.143 90 R CA 1.696 57.754 56.100 -0.070 0.000 0.968 90 R CB -0.230 30.010 30.300 -0.100 0.000 0.863 90 R HN 0.167 nan 8.270 nan 0.000 0.444 91 A N 0.405 123.167 122.820 -0.096 0.000 1.930 91 A HA -0.023 3.820 4.320 -0.794 0.000 0.217 91 A C 2.300 179.772 177.584 -0.188 0.000 1.175 91 A CA 1.467 53.436 52.037 -0.114 0.000 0.627 91 A CB -0.570 18.373 19.000 -0.095 0.000 0.815 91 A HN 0.547 nan 8.150 nan 0.000 0.443 92 A N -0.295 122.393 122.820 -0.219 0.000 1.968 92 A HA 0.296 4.139 4.320 -0.794 0.000 0.217 92 A C 2.432 179.505 177.584 -0.851 0.000 1.169 92 A CA 1.626 53.334 52.037 -0.548 0.000 0.638 92 A CB -0.805 17.887 19.000 -0.513 0.000 0.812 92 A HN 0.931 nan 8.150 nan 0.000 0.446 93 A N 0.063 122.648 122.820 -0.392 0.000 1.898 93 A HA -0.046 3.798 4.320 -0.794 0.000 0.216 93 A C 2.085 179.549 177.584 -0.199 0.000 1.181 93 A CA 1.464 53.342 52.037 -0.266 0.000 0.620 93 A CB -0.532 18.421 19.000 -0.078 0.000 0.819 93 A HN 0.482 nan 8.150 nan 0.000 0.442 94 I N -1.108 119.359 120.570 -0.171 0.000 2.286 94 I HA -0.250 3.444 4.170 -0.794 0.000 0.245 94 I C 2.662 178.716 176.117 -0.106 0.000 1.104 94 I CA 1.042 62.280 61.300 -0.104 0.000 1.397 94 I CB -0.378 37.573 38.000 -0.082 0.000 1.072 94 I HN 0.542 nan 8.210 nan 0.000 0.417 95 c N 1.024 119.515 118.600 -0.181 0.000 2.429 95 c HA -0.199 3.895 4.570 -0.794 0.000 0.277 95 c C 2.816 176.893 174.090 -0.022 0.000 1.262 95 c CA 0.653 56.902 56.329 -0.134 0.000 1.733 95 c CB -1.050 41.347 42.510 -0.188 0.000 2.010 95 c HN 0.414 nan 8.230 nan 0.000 0.483 96 F N 1.352 121.219 119.950 -0.138 0.000 2.134 96 F HA -0.021 4.060 4.527 -0.743 0.000 0.299 96 F C 2.620 178.365 175.800 -0.092 0.000 1.097 96 F CA 1.652 59.541 58.000 -0.185 0.000 1.264 96 F CB -1.302 37.389 39.000 -0.515 0.000 1.001 96 F HN 0.279 nan 8.300 nan 0.000 0.479 97 R N 0.617 121.176 120.500 0.097 0.000 2.092 97 R HA -0.156 3.707 4.340 -0.794 0.000 0.231 97 R C 1.549 177.871 176.300 0.036 0.000 1.119 97 R CA 1.815 57.940 56.100 0.041 0.000 0.970 97 R CB -0.497 29.808 30.300 0.008 0.000 0.864 97 R HN 0.128 nan 8.270 nan 0.000 0.440 98 D N 0.374 120.794 120.400 0.034 0.000 2.219 98 D HA -0.083 4.080 4.640 -0.794 0.000 0.205 98 D C 0.732 177.061 176.300 0.049 0.000 0.970 98 D CA 0.938 54.955 54.000 0.028 0.000 0.851 98 D CB -0.077 40.733 40.800 0.018 0.000 0.943 98 D HN 0.305 nan 8.370 nan 0.000 0.488 99 N N -0.035 118.713 118.700 0.081 0.000 2.187 99 N HA 0.094 4.358 4.740 -0.794 0.000 0.212 99 N C 1.561 177.143 175.510 0.121 0.000 1.152 99 N CA -0.123 52.990 53.050 0.105 0.000 0.872 99 N CB 0.963 39.528 38.487 0.129 0.000 1.025 99 N HN 0.197 nan 8.380 nan 0.000 0.514 100 L N 0.602 121.877 121.223 0.087 0.000 2.187 100 L HA -0.126 3.737 4.340 -0.794 0.000 0.213 100 L C 1.896 178.807 176.870 0.068 0.000 1.100 100 L CA 1.138 56.010 54.840 0.053 0.000 0.765 100 L CB 0.010 42.059 42.059 -0.017 0.000 0.904 100 L HN -0.054 nan 8.230 nan 0.000 0.437 101 K N -0.457 119.979 120.400 0.060 0.000 2.283 101 K HA -0.073 3.771 4.320 -0.794 0.000 0.202 101 K C 1.813 178.462 176.600 0.081 0.000 1.048 101 K CA 1.478 57.797 56.287 0.054 0.000 0.948 101 K CB -0.608 31.914 32.500 0.035 0.000 0.742 101 K HN 0.426 nan 8.250 nan 0.000 0.458 102 T N -3.406 111.216 114.554 0.112 0.000 3.092 102 T HA 0.090 3.964 4.350 -0.794 0.000 0.258 102 T C 0.433 175.244 174.700 0.186 0.000 1.031 102 T CA -0.637 61.539 62.100 0.128 0.000 0.925 102 T CB -0.497 68.436 68.868 0.108 0.000 1.036 102 T HN 0.033 nan 8.240 nan 0.000 0.544 103 Y N 3.032 123.376 120.300 0.073 0.000 2.729 103 Y HA 0.304 4.369 4.550 -0.808 0.000 0.331 103 Y C -0.255 175.752 175.900 0.179 0.000 1.208 103 Y CA -0.273 57.886 58.100 0.097 0.000 1.521 103 Y CB 0.310 38.737 38.460 -0.054 0.000 1.233 103 Y HN 0.138 nan 8.280 nan 0.000 0.539 104 D N 4.102 124.460 120.400 -0.069 0.000 2.375 104 D HA 0.125 4.288 4.640 -0.794 0.000 0.259 104 D C 0.523 176.774 176.300 -0.081 0.000 1.235 104 D CA 0.067 54.067 54.000 -0.000 0.000 0.924 104 D CB 0.666 41.511 40.800 0.074 0.000 1.143 104 D HN 0.590 nan 8.370 nan 0.000 0.529 105 S N 2.987 118.665 115.700 -0.036 0.000 2.383 105 S HA -0.207 3.787 4.470 -0.794 0.000 0.227 105 S C 1.627 176.287 174.600 0.101 0.000 1.026 105 S CA 0.641 58.913 58.200 0.121 0.000 0.981 105 S CB -0.062 63.331 63.200 0.322 0.000 0.818 105 S HN 0.253 nan 8.310 nan 0.000 0.472 106 K N 1.825 122.248 120.400 0.038 0.000 2.113 106 K HA -0.023 3.821 4.320 -0.794 0.000 0.208 106 K C 2.124 178.684 176.600 -0.066 0.000 1.047 106 K CA 2.110 58.403 56.287 0.009 0.000 0.928 106 K CB -1.508 30.989 32.500 -0.004 0.000 0.716 106 K HN 0.536 nan 8.250 nan 0.000 0.446 107 T N -0.779 113.642 114.554 -0.222 0.000 2.983 107 T HA 0.050 3.923 4.350 -0.794 0.000 0.250 107 T C 1.084 175.457 174.700 -0.546 0.000 1.037 107 T CA 0.838 62.653 62.100 -0.475 0.000 1.142 107 T CB -0.172 68.164 68.868 -0.888 0.000 0.876 107 T HN 0.101 nan 8.240 nan 0.000 0.455 108 Y N -1.169 118.993 120.300 -0.230 0.000 2.462 108 Y HA 0.383 4.462 4.550 -0.786 0.000 0.253 108 Y C 0.528 176.204 175.900 -0.374 0.000 1.095 108 Y CA -2.120 55.671 58.100 -0.515 0.000 1.283 108 Y CB -0.105 37.617 38.460 -1.231 0.000 1.138 108 Y HN 0.216 nan 8.280 nan 0.000 0.522 109 W N 3.226 124.408 121.300 -0.196 0.000 2.251 109 W HA 0.218 4.394 4.660 -0.805 0.000 0.327 109 W C 0.699 177.225 176.519 0.013 0.000 1.361 109 W CA -0.110 57.222 57.345 -0.021 0.000 1.234 109 W CB 0.425 29.926 29.460 0.070 0.000 1.212 109 W HN 0.069 nan 8.180 nan 0.000 0.557 110 K N 4.347 124.392 120.400 -0.590 0.000 3.069 110 K HA -0.343 3.500 4.320 -0.794 0.000 0.267 110 K C -0.343 176.156 176.600 -0.167 0.000 1.082 110 K CA 0.495 56.469 56.287 -0.521 0.000 0.782 110 K CB -2.060 29.992 32.500 -0.747 0.000 1.230 110 K HN 0.550 nan 8.250 nan 0.000 0.488 111 Y N 2.437 122.637 120.300 -0.166 0.000 2.712 111 Y HA 0.019 4.094 4.550 -0.792 0.000 0.333 111 Y C -1.679 174.175 175.900 -0.076 0.000 1.225 111 Y CA -1.363 56.689 58.100 -0.079 0.000 1.499 111 Y CB 0.520 38.978 38.460 -0.003 0.000 1.288 111 Y HN 0.025 nan 8.280 nan 0.000 0.575 112 P HA 0.045 nan 4.420 nan 0.000 0.275 112 P C -0.416 176.755 177.300 -0.215 0.000 1.276 112 P CA -0.169 62.761 63.100 -0.284 0.000 0.782 112 P CB 0.885 32.385 31.700 -0.333 0.000 0.851 113 K N 3.047 123.413 120.400 -0.055 0.000 2.589 113 K HA -0.154 3.689 4.320 -0.794 0.000 0.195 113 K C 1.633 178.217 176.600 -0.026 0.000 1.040 113 K CA 1.037 57.326 56.287 0.003 0.000 0.950 113 K CB -0.034 32.471 32.500 0.007 0.000 0.781 113 K HN 0.595 nan 8.250 nan 0.000 0.486 114 K N 0.170 120.527 120.400 -0.070 0.000 2.228 114 K HA -0.064 3.779 4.320 -0.794 0.000 0.202 114 K C 0.865 177.432 176.600 -0.055 0.000 1.051 114 K CA 1.221 57.471 56.287 -0.062 0.000 0.960 114 K CB -0.129 32.326 32.500 -0.075 0.000 0.743 114 K HN 0.150 nan 8.250 nan 0.000 0.458 115 N N 0.234 118.878 118.700 -0.093 0.000 2.449 115 N HA 0.032 4.295 4.740 -0.794 0.000 0.191 115 N C -0.541 175.036 175.510 0.113 0.000 1.161 115 N CA -0.148 52.883 53.050 -0.033 0.000 0.863 115 N CB 0.191 38.558 38.487 -0.200 0.000 0.980 115 N HN 0.157 nan 8.380 nan 0.000 0.458 116 c N 1.472 120.124 118.600 0.087 0.000 2.683 116 c HA 0.310 4.404 4.570 -0.794 0.000 0.371 116 c C 0.323 174.434 174.090 0.035 0.000 1.330 116 c CA -0.863 55.517 56.329 0.085 0.000 1.664 116 c CB -1.230 41.311 42.510 0.053 0.000 2.051 116 c HN 0.213 nan 8.230 nan 0.000 0.544 117 K N 2.020 122.443 120.400 0.037 0.000 2.954 117 K HA 0.350 4.194 4.320 -0.794 0.000 0.171 117 K C -0.628 175.989 176.600 0.027 0.000 1.079 117 K CA 0.089 56.390 56.287 0.023 0.000 0.908 117 K CB 0.912 33.419 32.500 0.010 0.000 1.142 117 K HN 0.506 nan 8.250 nan 0.000 0.613 118 E N 1.336 121.557 120.200 0.034 0.000 2.406 118 E HA 0.070 3.943 4.350 -0.794 0.000 0.297 118 E C -1.447 175.172 176.600 0.032 0.000 0.917 118 E CA -0.506 55.912 56.400 0.030 0.000 0.795 118 E CB 0.955 30.673 29.700 0.030 0.000 1.285 118 E HN 0.245 nan 8.360 nan 0.000 0.400 119 E N 1.762 121.979 120.200 0.027 0.000 0.669 119 E HA -0.216 3.657 4.350 -0.794 0.000 0.361 119 E C -0.884 175.736 176.600 0.033 0.000 0.875 119 E CA 1.187 57.602 56.400 0.026 0.000 1.363 119 E CB 0.005 29.714 29.700 0.015 0.000 0.339 119 E HN 0.465 nan 8.360 nan 0.000 0.363 120 S N 3.061 118.794 115.700 0.054 0.000 2.585 120 S HA 0.072 4.066 4.470 -0.794 0.000 0.273 120 S C -0.033 174.592 174.600 0.043 0.000 1.339 120 S CA -0.501 57.748 58.200 0.081 0.000 1.028 120 S CB 0.951 64.242 63.200 0.151 0.000 0.906 120 S HN 0.493 nan 8.310 nan 0.000 0.528 121 E N 2.782 122.977 120.200 -0.009 0.000 2.249 121 E HA 0.428 4.301 4.350 -0.794 0.000 0.280 121 E C -2.299 174.388 176.600 0.145 0.000 1.016 121 E CA -2.205 54.166 56.400 -0.047 0.000 0.830 121 E CB 0.668 30.169 29.700 -0.331 0.000 1.081 121 E HN 0.397 nan 8.360 nan 0.000 0.395 122 P HA 0.106 nan 4.420 nan 0.000 0.278 122 P C -0.412 177.039 177.300 0.251 0.000 1.238 122 P CA -0.534 62.663 63.100 0.161 0.000 0.794 122 P CB 0.730 32.480 31.700 0.082 0.000 0.955 123 c N 0.000 118.682 118.600 0.136 0.000 2.653 123 c HA 0.000 4.094 4.570 -0.794 0.000 0.325 123 c CA 0.000 56.329 56.329 0.000 0.000 1.963 123 c CB 0.000 42.421 42.510 -0.148 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568