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 3bx4_1_A DATA FIRST_RESID 4 DATA SEQUENCE DcDFGWSPYD QHcYQAFNEQ KTWDEAEKFc RAQENGAHLA SIESNGEADF DATA SEQUENCE VSWLISQKDE LADEDYVWIG LRAQNKEQQC SSEWSDGSSV SYENLIDLHT DATA SEQUENCE KKcGALEKLT GFRKWVNYYc EQMHAFVcKL LP 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.301 176.300 0.002 0.000 2.045 4 D CA 0.000 54.001 54.000 0.002 0.000 0.868 4 D CB 0.000 40.809 40.800 0.016 0.000 0.688 5 c N 0.835 119.461 118.600 0.042 0.000 2.595 5 c HA 0.374 4.944 4.570 -0.000 0.000 0.384 5 c C 0.535 174.676 174.090 0.085 0.000 1.289 5 c CA -0.332 56.033 56.329 0.061 0.000 2.372 5 c CB 0.283 42.897 42.510 0.173 0.000 2.593 5 c HN 0.406 nan 8.230 nan 0.000 0.639 6 D N -0.230 120.214 120.400 0.074 0.000 2.388 6 D HA 0.289 4.929 4.640 -0.000 0.000 0.254 6 D C -0.199 176.304 176.300 0.337 0.000 1.111 6 D CA -0.369 53.726 54.000 0.158 0.000 0.993 6 D CB 0.463 41.304 40.800 0.069 0.000 1.118 6 D HN 0.455 nan 8.370 nan 0.000 0.502 7 F N 0.618 120.686 119.950 0.198 0.000 2.629 7 F HA 0.254 4.781 4.527 -0.000 0.000 0.377 7 F C 1.482 177.434 175.800 0.252 0.000 1.101 7 F CA 1.240 59.348 58.000 0.180 0.000 1.301 7 F CB 0.172 39.243 39.000 0.118 0.000 1.062 7 F HN 0.548 nan 8.300 nan 0.000 0.583 8 G N 3.351 111.703 108.800 -0.746 0.000 2.253 8 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.251 8 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.251 8 G C -0.215 174.379 174.900 -0.509 0.000 0.998 8 G CA 0.031 44.658 45.100 -0.787 0.000 0.621 8 G HN 0.720 nan 8.290 nan 0.000 0.524 9 W N 1.208 122.405 121.300 -0.171 0.000 2.448 9 W HA 0.756 5.416 4.660 -0.000 0.000 0.339 9 W C 0.325 176.854 176.519 0.016 0.000 1.124 9 W CA -0.399 56.919 57.345 -0.046 0.000 1.262 9 W CB 1.556 31.032 29.460 0.027 0.000 1.251 9 W HN 0.107 nan 8.180 nan 0.000 0.597 10 S N 3.458 119.350 115.700 0.320 0.000 2.473 10 S HA 0.486 4.956 4.470 -0.000 0.000 0.307 10 S C -2.519 172.383 174.600 0.504 0.000 1.094 10 S CA -1.325 57.088 58.200 0.355 0.000 1.070 10 S CB 1.537 64.917 63.200 0.300 0.000 1.019 10 S HN 0.113 nan 8.310 nan 0.000 0.480 11 P HA 0.322 nan 4.420 nan 0.000 0.279 11 P C -1.441 175.918 177.300 0.099 0.000 1.239 11 P CA -0.321 62.939 63.100 0.266 0.000 0.789 11 P CB 0.448 32.246 31.700 0.163 0.000 0.933 12 Y N 1.214 121.455 120.300 -0.098 0.000 2.399 12 Y HA 0.181 4.730 4.550 -0.000 0.000 0.327 12 Y C -0.581 175.314 175.900 -0.008 0.000 1.111 12 Y CA -0.424 57.449 58.100 -0.377 0.000 1.047 12 Y CB 1.018 38.665 38.460 -1.355 0.000 1.259 12 Y HN 0.369 nan 8.280 nan 0.000 0.434 13 D N 5.643 125.685 120.400 -0.597 0.000 2.755 13 D HA -0.275 4.364 4.640 -0.000 0.000 0.227 13 D C 0.280 176.559 176.300 -0.036 0.000 1.211 13 D CA 1.922 55.702 54.000 -0.367 0.000 0.663 13 D CB -0.614 39.896 40.800 -0.484 0.000 0.983 13 D HN 0.866 nan 8.370 nan 0.000 0.407 14 Q N -3.238 116.534 119.800 -0.046 0.000 2.360 14 Q HA -0.244 4.096 4.340 -0.000 0.000 0.192 14 Q C 0.196 176.070 176.000 -0.210 0.000 0.615 14 Q CA 1.426 57.171 55.803 -0.097 0.000 1.355 14 Q CB -0.931 27.731 28.738 -0.127 0.000 1.324 14 Q HN 0.717 nan 8.270 nan 0.000 0.885 15 H N -1.221 117.878 119.070 0.049 0.000 2.797 15 H HA 0.603 5.159 4.556 -0.000 0.000 0.362 15 H C -0.524 174.816 175.328 0.019 0.000 1.183 15 H CA -0.513 55.520 56.048 -0.025 0.000 1.197 15 H CB 1.763 31.452 29.762 -0.122 0.000 1.835 15 H HN 0.088 nan 8.280 nan 0.000 0.567 16 c N 1.593 120.205 118.600 0.020 0.000 2.456 16 c HA 0.553 5.123 4.570 -0.000 0.000 0.325 16 c C -0.878 173.348 174.090 0.227 0.000 1.217 16 c CA -0.769 55.685 56.329 0.210 0.000 1.687 16 c CB -0.329 42.252 42.510 0.120 0.000 2.270 16 c HN 0.577 nan 8.230 nan 0.000 0.499 17 Y N 0.819 121.479 120.300 0.600 0.000 2.512 17 Y HA 0.673 5.223 4.550 -0.000 0.000 0.348 17 Y C -0.052 175.925 175.900 0.129 0.000 0.990 17 Y CA -0.631 57.757 58.100 0.480 0.000 1.033 17 Y CB 1.390 40.103 38.460 0.422 0.000 1.259 17 Y HN 0.677 nan 8.280 nan 0.000 0.461 18 Q N 1.520 121.235 119.800 -0.141 0.000 2.315 18 Q HA 0.825 5.165 4.340 -0.000 0.000 0.273 18 Q C -1.738 173.886 176.000 -0.626 0.000 1.053 18 Q CA -0.909 54.459 55.803 -0.725 0.000 0.817 18 Q CB 2.096 29.825 28.738 -1.681 0.000 1.326 18 Q HN 0.876 nan 8.270 nan 0.000 0.423 19 A N 3.504 125.920 122.820 -0.673 0.000 2.289 19 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 19 A C -1.328 175.715 177.584 -0.901 0.000 1.208 19 A CA -0.222 51.462 52.037 -0.587 0.000 0.845 19 A CB 0.107 18.828 19.000 -0.465 0.000 1.125 19 A HN 0.591 nan 8.150 nan 0.000 0.517 20 F N 2.054 121.565 119.950 -0.732 0.000 2.436 20 F HA 0.291 4.818 4.527 -0.000 0.000 0.340 20 F C 1.627 177.013 175.800 -0.691 0.000 1.113 20 F CA -0.738 56.771 58.000 -0.818 0.000 1.022 20 F CB 1.759 39.965 39.000 -1.323 0.000 1.128 20 F HN 0.761 nan 8.300 nan 0.000 0.466 21 N N 1.380 119.906 118.700 -0.290 0.000 2.424 21 N HA -0.054 4.686 4.740 -0.000 0.000 0.178 21 N C -0.283 175.166 175.510 -0.101 0.000 1.060 21 N CA 0.131 53.066 53.050 -0.192 0.000 0.901 21 N CB -0.062 38.330 38.487 -0.157 0.000 0.979 21 N HN 0.645 nan 8.380 nan 0.000 0.451 22 E N 1.800 121.944 120.200 -0.093 0.000 2.694 22 E HA -0.059 4.291 4.350 -0.000 0.000 0.250 22 E C -0.431 176.231 176.600 0.104 0.000 0.963 22 E CA 0.460 56.850 56.400 -0.016 0.000 0.949 22 E CB 0.320 29.977 29.700 -0.071 0.000 0.911 22 E HN 0.341 nan 8.360 nan 0.000 0.500 23 Q N 3.366 123.215 119.800 0.081 0.000 2.294 23 Q HA 0.230 4.570 4.340 -0.000 0.000 0.257 23 Q C -0.440 175.642 176.000 0.137 0.000 0.955 23 Q CA 0.295 56.174 55.803 0.127 0.000 0.936 23 Q CB 0.966 29.722 28.738 0.031 0.000 1.188 23 Q HN 0.266 nan 8.270 nan 0.000 0.420 24 K N 0.809 121.349 120.400 0.232 0.000 2.482 24 K HA 0.369 4.689 4.320 -0.000 0.000 0.257 24 K C -0.360 176.389 176.600 0.250 0.000 0.969 24 K CA -0.791 55.570 56.287 0.123 0.000 0.842 24 K CB 1.794 34.243 32.500 -0.086 0.000 1.359 24 K HN 0.618 nan 8.250 nan 0.000 0.441 25 T N -2.310 112.317 114.554 0.123 0.000 2.802 25 T HA -0.021 4.328 4.350 -0.000 0.000 0.305 25 T C 0.970 175.556 174.700 -0.190 0.000 1.053 25 T CA -0.318 61.856 62.100 0.124 0.000 1.058 25 T CB 0.479 69.374 68.868 0.044 0.000 0.988 25 T HN 0.790 nan 8.240 nan 0.000 0.539 26 W N 1.236 122.075 121.300 -0.767 0.000 2.317 26 W HA -0.147 4.513 4.660 -0.000 0.000 0.318 26 W C 1.780 177.984 176.519 -0.526 0.000 1.227 26 W CA 1.955 58.630 57.345 -1.117 0.000 1.269 26 W CB -0.404 28.262 29.460 -1.323 0.000 1.155 26 W HN 0.786 nan 8.180 nan 0.000 0.484 27 D N 0.036 120.445 120.400 0.015 0.000 2.104 27 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 27 D C 1.971 178.141 176.300 -0.218 0.000 0.994 27 D CA 1.732 55.718 54.000 -0.024 0.000 0.830 27 D CB -0.542 40.294 40.800 0.060 0.000 0.959 27 D HN 0.232 nan 8.370 nan 0.000 0.452 28 E N 0.392 120.470 120.200 -0.204 0.000 2.150 28 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 28 E C 2.029 178.403 176.600 -0.376 0.000 0.985 28 E CA 0.623 56.898 56.400 -0.209 0.000 0.814 28 E CB -0.198 29.422 29.700 -0.133 0.000 0.752 28 E HN 0.217 nan 8.360 nan 0.000 0.466 29 A N 1.358 123.813 122.820 -0.609 0.000 1.858 29 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 29 A C 2.192 179.304 177.584 -0.785 0.000 1.190 29 A CA 1.927 53.302 52.037 -1.104 0.000 0.617 29 A CB -0.518 17.803 19.000 -1.133 0.000 0.827 29 A HN 0.223 nan 8.150 nan 0.000 0.443 30 E N 0.304 120.050 120.200 -0.757 0.000 2.058 30 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 30 E C 1.890 178.300 176.600 -0.317 0.000 0.997 30 E CA 2.090 58.146 56.400 -0.574 0.000 0.801 30 E CB -0.271 28.936 29.700 -0.822 0.000 0.746 30 E HN 0.615 nan 8.360 nan 0.000 0.450 31 K N -0.730 119.512 120.400 -0.263 0.000 2.063 31 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 31 K C 2.082 178.599 176.600 -0.138 0.000 1.048 31 K CA 1.475 57.665 56.287 -0.162 0.000 0.928 31 K CB -0.428 32.003 32.500 -0.115 0.000 0.713 31 K HN 0.178 nan 8.250 nan 0.000 0.442 32 F N 1.299 121.066 119.950 -0.305 0.000 2.134 32 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 32 F C 2.086 177.757 175.800 -0.216 0.000 1.097 32 F CA 1.253 59.094 58.000 -0.265 0.000 1.264 32 F CB -0.305 38.498 39.000 -0.328 0.000 1.001 32 F HN 0.022 nan 8.300 nan 0.000 0.479 33 c N 1.127 119.708 118.600 -0.032 0.000 2.413 33 c HA -0.158 4.412 4.570 -0.000 0.000 0.276 33 c C 2.736 176.737 174.090 -0.149 0.000 1.248 33 c CA 0.812 57.136 56.329 -0.008 0.000 1.742 33 c CB -1.195 41.352 42.510 0.062 0.000 2.017 33 c HN 0.401 nan 8.230 nan 0.000 0.481 34 R N 1.296 121.665 120.500 -0.218 0.000 2.152 34 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 34 R C 1.975 178.145 176.300 -0.218 0.000 1.117 34 R CA 1.393 57.343 56.100 -0.252 0.000 0.981 34 R CB -0.858 29.304 30.300 -0.230 0.000 0.870 34 R HN 0.574 nan 8.270 nan 0.000 0.451 35 A N 1.115 123.778 122.820 -0.261 0.000 2.251 35 A HA 0.027 4.346 4.320 -0.000 0.000 0.209 35 A C 0.250 177.670 177.584 -0.274 0.000 1.187 35 A CA 0.082 51.959 52.037 -0.266 0.000 0.823 35 A CB 0.149 18.963 19.000 -0.309 0.000 0.846 35 A HN 0.037 nan 8.150 nan 0.000 0.486 36 Q N 0.735 120.396 119.800 -0.231 0.000 2.241 36 Q HA 0.374 4.714 4.340 -0.000 0.000 0.254 36 Q C 0.262 176.216 176.000 -0.076 0.000 0.917 36 Q CA -0.318 55.434 55.803 -0.084 0.000 0.919 36 Q CB 1.174 30.015 28.738 0.171 0.000 1.237 36 Q HN 0.452 nan 8.270 nan 0.000 0.434 37 E N 1.507 121.670 120.200 -0.062 0.000 3.333 37 E HA -0.266 4.084 4.350 -0.000 0.000 0.342 37 E C 0.429 176.949 176.600 -0.134 0.000 1.501 37 E CA 1.541 57.859 56.400 -0.137 0.000 1.770 37 E CB -1.026 28.481 29.700 -0.320 0.000 1.817 37 E HN 0.915 nan 8.360 nan 0.000 0.485 38 N N 2.193 120.797 118.700 -0.161 0.000 2.322 38 N HA 0.237 4.976 4.740 -0.000 0.000 0.216 38 N C 0.523 175.956 175.510 -0.128 0.000 1.144 38 N CA 0.868 53.843 53.050 -0.124 0.000 0.830 38 N CB 0.818 39.238 38.487 -0.112 0.000 1.034 38 N HN 0.750 nan 8.380 nan 0.000 0.484 39 G N -0.382 108.326 108.800 -0.152 0.000 2.721 39 G HA2 0.174 4.134 3.960 -0.000 0.000 0.462 39 G HA3 0.174 4.134 3.960 -0.000 0.000 0.462 39 G C -0.237 174.534 174.900 -0.215 0.000 1.062 39 G CA -0.381 44.608 45.100 -0.185 0.000 1.233 39 G HN 0.611 nan 8.290 nan 0.000 0.545 40 A N 2.909 125.620 122.820 -0.181 0.000 2.240 40 A HA 0.964 5.283 4.320 -0.000 0.000 0.292 40 A C 0.342 177.783 177.584 -0.239 0.000 1.121 40 A CA -0.380 51.598 52.037 -0.099 0.000 0.851 40 A CB 0.797 19.863 19.000 0.109 0.000 1.167 40 A HN 0.844 nan 8.150 nan 0.000 0.503 41 H N -1.372 117.735 119.070 0.062 0.000 2.949 41 H HA 0.379 4.935 4.556 -0.000 0.000 0.356 41 H C -0.734 174.636 175.328 0.069 0.000 1.212 41 H CA -0.619 55.443 56.048 0.024 0.000 1.136 41 H CB 1.118 30.889 29.762 0.015 0.000 1.869 41 H HN 0.528 nan 8.280 nan 0.000 0.556 42 L N 1.237 122.546 121.223 0.143 0.000 2.514 42 L HA 0.066 4.405 4.340 -0.000 0.000 0.280 42 L C 0.823 177.805 176.870 0.188 0.000 1.223 42 L CA -0.286 54.629 54.840 0.125 0.000 0.864 42 L CB 0.288 42.312 42.059 -0.058 0.000 1.118 42 L HN 0.629 nan 8.230 nan 0.000 0.494 43 A N 3.168 126.128 122.820 0.234 0.000 2.546 43 A HA 0.247 4.567 4.320 -0.000 0.000 0.243 43 A C 0.461 178.139 177.584 0.156 0.000 1.063 43 A CA -0.095 52.080 52.037 0.230 0.000 0.757 43 A CB -0.086 19.115 19.000 0.334 0.000 0.991 43 A HN 0.752 nan 8.150 nan 0.000 0.503 44 S N 2.123 117.891 115.700 0.113 0.000 2.616 44 S HA 0.734 5.204 4.470 -0.000 0.000 0.277 44 S C -0.300 174.386 174.600 0.144 0.000 1.234 44 S CA -0.704 57.536 58.200 0.067 0.000 1.028 44 S CB 1.074 64.289 63.200 0.025 0.000 0.988 44 S HN 0.470 nan 8.310 nan 0.000 0.522 45 I N 1.645 122.312 120.570 0.162 0.000 2.439 45 I HA 0.344 4.514 4.170 -0.000 0.000 0.283 45 I C 0.146 176.455 176.117 0.320 0.000 1.023 45 I CA -0.264 61.208 61.300 0.288 0.000 1.100 45 I CB 0.979 39.243 38.000 0.440 0.000 1.238 45 I HN 0.899 nan 8.210 nan 0.000 0.445 46 E N 3.318 123.665 120.200 0.245 0.000 2.526 46 E HA 0.166 4.516 4.350 -0.000 0.000 0.208 46 E C 0.025 176.736 176.600 0.184 0.000 0.997 46 E CA -0.072 56.451 56.400 0.205 0.000 0.961 46 E CB 0.833 30.621 29.700 0.147 0.000 1.030 46 E HN 0.665 nan 8.360 nan 0.000 0.483 47 S N -1.298 114.517 115.700 0.191 0.000 2.595 47 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 47 S C 0.057 174.732 174.600 0.126 0.000 1.145 47 S CA -0.901 57.387 58.200 0.147 0.000 0.825 47 S CB 0.862 64.158 63.200 0.159 0.000 1.107 47 S HN -0.133 nan 8.310 nan 0.000 0.461 48 N N 1.070 119.820 118.700 0.083 0.000 2.149 48 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 48 N C 1.811 177.364 175.510 0.071 0.000 1.019 48 N CA 1.988 55.071 53.050 0.056 0.000 0.857 48 N CB -0.958 37.547 38.487 0.030 0.000 0.997 48 N HN 0.857 nan 8.380 nan 0.000 0.426 49 G N 0.652 109.524 108.800 0.119 0.000 2.402 49 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 49 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 49 G C 1.450 176.356 174.900 0.009 0.000 1.162 49 G CA 0.558 45.754 45.100 0.159 0.000 0.777 49 G HN 0.388 nan 8.290 nan 0.000 0.539 50 E N 0.334 120.576 120.200 0.070 0.000 2.106 50 E HA 0.016 4.365 4.350 -0.000 0.000 0.192 50 E C 2.791 179.371 176.600 -0.033 0.000 0.984 50 E CA 0.805 57.148 56.400 -0.094 0.000 0.806 50 E CB -0.187 29.615 29.700 0.170 0.000 0.750 50 E HN 0.323 nan 8.360 nan 0.000 0.458 51 A N 1.464 124.327 122.820 0.071 0.000 1.883 51 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 51 A C 1.843 179.457 177.584 0.050 0.000 1.186 51 A CA 1.998 54.098 52.037 0.104 0.000 0.624 51 A CB -0.603 18.460 19.000 0.106 0.000 0.822 51 A HN 0.272 nan 8.150 nan 0.000 0.444 52 D N -1.355 119.054 120.400 0.015 0.000 2.144 52 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 52 D C 1.638 177.943 176.300 0.009 0.000 0.984 52 D CA 1.228 55.233 54.000 0.007 0.000 0.834 52 D CB -0.391 40.407 40.800 -0.003 0.000 0.955 52 D HN 0.527 nan 8.370 nan 0.000 0.465 53 F N 1.197 120.998 119.950 -0.248 0.000 2.146 53 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 53 F C 2.184 177.876 175.800 -0.180 0.000 1.096 53 F CA 0.922 58.764 58.000 -0.262 0.000 1.275 53 F CB -0.076 38.410 39.000 -0.856 0.000 1.008 53 F HN -0.237 nan 8.300 nan 0.000 0.480 54 V N -0.563 119.266 119.914 -0.142 0.000 2.343 54 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 54 V C 2.620 178.627 176.094 -0.145 0.000 1.051 54 V CA 1.971 64.175 62.300 -0.159 0.000 1.036 54 V CB -1.013 30.818 31.823 0.012 0.000 0.654 54 V HN 0.503 nan 8.190 nan 0.000 0.451 55 S N -1.239 114.443 115.700 -0.030 0.000 2.365 55 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 55 S C 1.669 176.277 174.600 0.014 0.000 1.039 55 S CA 2.239 60.462 58.200 0.038 0.000 1.033 55 S CB -0.471 62.785 63.200 0.094 0.000 0.887 55 S HN 0.743 nan 8.310 nan 0.000 0.447 56 W N 1.787 122.937 121.300 -0.250 0.000 2.355 56 W HA -0.023 4.637 4.660 -0.000 0.000 0.309 56 W C 1.961 178.258 176.519 -0.370 0.000 1.206 56 W CA 1.175 58.347 57.345 -0.288 0.000 1.284 56 W CB -1.146 28.128 29.460 -0.310 0.000 1.145 56 W HN 0.380 nan 8.180 nan 0.000 0.502 57 L N 0.879 121.724 121.223 -0.631 0.000 2.013 57 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 57 L C 2.417 178.981 176.870 -0.511 0.000 1.073 57 L CA 2.333 56.738 54.840 -0.725 0.000 0.753 57 L CB -0.997 40.656 42.059 -0.677 0.000 0.890 57 L HN 0.048 nan 8.230 nan 0.000 0.432 58 I N -0.826 119.498 120.570 -0.410 0.000 2.179 58 I HA -0.315 3.854 4.170 -0.000 0.000 0.242 58 I C 2.627 178.531 176.117 -0.356 0.000 1.088 58 I CA 1.503 62.535 61.300 -0.447 0.000 1.357 58 I CB -0.568 37.043 38.000 -0.648 0.000 1.051 58 I HN 0.494 nan 8.210 nan 0.000 0.409 59 S N 0.227 115.795 115.700 -0.219 0.000 2.442 59 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 59 S C 1.813 176.327 174.600 -0.143 0.000 1.007 59 S CA 0.926 59.072 58.200 -0.089 0.000 0.965 59 S CB -0.233 63.003 63.200 0.060 0.000 0.773 59 S HN 0.421 nan 8.310 nan 0.000 0.504 60 Q N 0.677 120.310 119.800 -0.278 0.000 2.360 60 Q HA 0.295 4.635 4.340 -0.000 0.000 0.202 60 Q C -0.028 175.809 176.000 -0.270 0.000 0.915 60 Q CA 0.325 55.951 55.803 -0.294 0.000 0.943 60 Q CB 0.058 28.499 28.738 -0.494 0.000 1.064 60 Q HN 0.535 nan 8.270 nan 0.000 0.511 61 K N 2.320 122.555 120.400 -0.275 0.000 2.231 61 K HA 0.059 4.379 4.320 -0.000 0.000 0.275 61 K C -0.048 176.442 176.600 -0.183 0.000 1.105 61 K CA -0.089 56.045 56.287 -0.256 0.000 0.931 61 K CB 0.701 33.017 32.500 -0.307 0.000 1.296 61 K HN 0.064 nan 8.250 nan 0.000 0.446 62 D N 2.404 122.716 120.400 -0.148 0.000 2.218 62 D HA -0.158 4.481 4.640 -0.000 0.000 0.204 62 D C 0.753 176.998 176.300 -0.092 0.000 0.976 62 D CA 1.341 55.279 54.000 -0.102 0.000 0.853 62 D CB 0.458 41.208 40.800 -0.083 0.000 0.939 62 D HN 0.532 nan 8.370 nan 0.000 0.481 63 E N 0.397 120.531 120.200 -0.110 0.000 2.347 63 E HA -0.004 4.345 4.350 -0.000 0.000 0.196 63 E C 1.646 178.193 176.600 -0.088 0.000 1.008 63 E CA 0.242 56.586 56.400 -0.093 0.000 0.852 63 E CB -0.133 29.503 29.700 -0.108 0.000 0.783 63 E HN 0.303 nan 8.360 nan 0.000 0.505 64 L N 0.114 121.270 121.223 -0.111 0.000 2.653 64 L HA 0.263 4.603 4.340 -0.000 0.000 0.232 64 L C 1.802 178.642 176.870 -0.050 0.000 1.169 64 L CA -0.086 54.692 54.840 -0.103 0.000 0.951 64 L CB -0.175 41.772 42.059 -0.186 0.000 1.181 64 L HN 0.143 nan 8.230 nan 0.000 0.460 65 A N 1.035 123.833 122.820 -0.038 0.000 1.972 65 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 65 A C 1.816 179.404 177.584 0.008 0.000 1.169 65 A CA 1.919 53.949 52.037 -0.011 0.000 0.635 65 A CB -0.270 18.719 19.000 -0.018 0.000 0.810 65 A HN 0.587 nan 8.150 nan 0.000 0.446 66 D N -0.624 119.780 120.400 0.007 0.000 2.339 66 D HA 0.085 4.725 4.640 -0.000 0.000 0.217 66 D C 0.409 176.734 176.300 0.042 0.000 1.050 66 D CA 0.113 54.123 54.000 0.018 0.000 0.856 66 D CB -0.255 40.552 40.800 0.012 0.000 0.922 66 D HN 0.372 nan 8.370 nan 0.000 0.518 67 E N 1.234 121.468 120.200 0.057 0.000 2.289 67 E HA 0.141 4.490 4.350 -0.000 0.000 0.278 67 E C 0.323 177.002 176.600 0.131 0.000 1.032 67 E CA -0.292 56.170 56.400 0.104 0.000 0.854 67 E CB 1.087 30.827 29.700 0.067 0.000 1.046 67 E HN 0.054 nan 8.360 nan 0.000 0.409 68 D N 2.994 123.441 120.400 0.078 0.000 2.423 68 D HA 0.002 4.642 4.640 -0.000 0.000 0.212 68 D C -0.411 175.550 176.300 -0.565 0.000 1.060 68 D CA 0.322 54.201 54.000 -0.202 0.000 0.872 68 D CB -0.094 40.568 40.800 -0.232 0.000 1.012 68 D HN 0.332 nan 8.370 nan 0.000 0.503 69 Y N -0.470 119.697 120.300 -0.223 0.000 2.524 69 Y HA 0.568 5.118 4.550 -0.000 0.000 0.347 69 Y C -0.688 175.016 175.900 -0.327 0.000 1.005 69 Y CA -1.201 56.610 58.100 -0.481 0.000 1.025 69 Y CB 2.837 40.547 38.460 -1.249 0.000 1.275 69 Y HN -0.334 nan 8.280 nan 0.000 0.460 70 V N 1.636 121.523 119.914 -0.046 0.000 2.577 70 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 70 V C -1.153 174.983 176.094 0.070 0.000 1.042 70 V CA -1.334 60.940 62.300 -0.044 0.000 0.872 70 V CB 1.488 33.234 31.823 -0.128 0.000 0.998 70 V HN 0.747 nan 8.190 nan 0.000 0.423 71 W N 5.492 126.957 121.300 0.276 0.000 2.190 71 W HA 0.614 5.274 4.660 -0.000 0.000 0.330 71 W C 0.380 177.040 176.519 0.236 0.000 1.299 71 W CA -0.300 57.221 57.345 0.293 0.000 1.215 71 W CB 0.832 30.454 29.460 0.271 0.000 1.147 71 W HN 0.574 nan 8.180 nan 0.000 0.563 72 I N -0.603 120.299 120.570 0.553 0.000 3.294 72 I HA 0.772 4.942 4.170 -0.000 0.000 0.311 72 I C 1.011 177.359 176.117 0.385 0.000 1.111 72 I CA -1.305 60.198 61.300 0.338 0.000 0.976 72 I CB 1.445 39.559 38.000 0.191 0.000 1.260 72 I HN 0.503 nan 8.210 nan 0.000 0.474 73 G N 1.718 110.663 108.800 0.242 0.000 3.210 73 G HA2 0.215 4.175 3.960 -0.000 0.000 0.220 73 G HA3 0.215 4.175 3.960 -0.000 0.000 0.220 73 G C 0.100 175.208 174.900 0.348 0.000 1.200 73 G CA -0.003 45.294 45.100 0.328 0.000 0.834 73 G HN 0.288 nan 8.290 nan 0.000 0.524 74 L N 0.869 122.200 121.223 0.181 0.000 2.360 74 L HA 0.641 4.981 4.340 -0.000 0.000 0.276 74 L C 0.022 176.796 176.870 -0.159 0.000 1.121 74 L CA -0.595 54.216 54.840 -0.048 0.000 0.845 74 L CB 1.062 42.995 42.059 -0.210 0.000 1.143 74 L HN 0.128 nan 8.230 nan 0.000 0.452 75 R N 3.669 124.022 120.500 -0.245 0.000 2.533 75 R HA 0.716 5.056 4.340 -0.000 0.000 0.288 75 R C -1.214 174.907 176.300 -0.298 0.000 1.039 75 R CA -0.261 55.534 56.100 -0.507 0.000 0.909 75 R CB 1.530 31.434 30.300 -0.659 0.000 1.195 75 R HN 0.711 nan 8.270 nan 0.000 0.438 76 A N 3.242 125.888 122.820 -0.291 0.000 2.450 76 A HA 0.225 4.544 4.320 -0.000 0.000 0.255 76 A C 0.072 177.558 177.584 -0.163 0.000 1.096 76 A CA -0.208 51.722 52.037 -0.179 0.000 0.778 76 A CB 0.530 19.439 19.000 -0.151 0.000 1.031 76 A HN 0.787 nan 8.150 nan 0.000 0.494 77 Q N 1.059 120.794 119.800 -0.109 0.000 2.376 77 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 77 Q C 0.391 176.349 176.000 -0.071 0.000 0.921 77 Q CA 0.093 55.845 55.803 -0.086 0.000 0.911 77 Q CB -0.241 28.461 28.738 -0.060 0.000 1.032 77 Q HN 0.821 nan 8.270 nan 0.000 0.510 78 N N 2.143 120.802 118.700 -0.069 0.000 2.411 78 N HA -0.072 4.668 4.740 -0.000 0.000 0.261 78 N C 0.600 176.070 175.510 -0.066 0.000 1.248 78 N CA 0.436 53.450 53.050 -0.060 0.000 0.885 78 N CB 0.753 39.204 38.487 -0.060 0.000 1.062 78 N HN -0.032 nan 8.380 nan 0.000 0.471 79 K N 1.384 121.751 120.400 -0.056 0.000 2.283 79 K HA -0.029 4.290 4.320 -0.000 0.000 0.202 79 K C 0.058 176.624 176.600 -0.058 0.000 1.048 79 K CA 0.666 56.921 56.287 -0.054 0.000 0.948 79 K CB 0.171 32.646 32.500 -0.042 0.000 0.742 79 K HN 0.612 nan 8.250 nan 0.000 0.458 80 E N 0.903 121.066 120.200 -0.061 0.000 2.404 80 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 80 E C 0.855 177.411 176.600 -0.073 0.000 1.074 80 E CA 0.164 56.524 56.400 -0.067 0.000 0.917 80 E CB 0.782 30.438 29.700 -0.072 0.000 0.965 80 E HN 0.110 nan 8.360 nan 0.000 0.433 81 Q N 0.455 120.210 119.800 -0.075 0.000 2.369 81 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 81 Q C 0.156 176.108 176.000 -0.079 0.000 0.963 81 Q CA 0.980 56.739 55.803 -0.074 0.000 0.894 81 Q CB 0.163 28.856 28.738 -0.075 0.000 0.965 81 Q HN 0.488 nan 8.270 nan 0.000 0.475 82 Q N -2.675 117.069 119.800 -0.093 0.000 2.377 82 Q HA 0.307 4.646 4.340 -0.000 0.000 0.279 82 Q C -0.498 175.437 176.000 -0.107 0.000 1.049 82 Q CA -0.530 55.214 55.803 -0.099 0.000 0.825 82 Q CB 0.927 29.597 28.738 -0.113 0.000 1.401 82 Q HN -0.065 nan 8.270 nan 0.000 0.404 83 C N 0.675 119.917 119.300 -0.098 0.000 2.780 83 C HA 0.426 4.886 4.460 -0.000 0.000 0.287 83 C C 0.074 175.007 174.990 -0.095 0.000 1.288 83 C CA -0.258 58.708 59.018 -0.087 0.000 1.713 83 C CB -0.791 26.909 27.740 -0.068 0.000 1.955 83 C HN 0.699 nan 8.230 nan 0.000 0.613 84 S N 1.570 117.192 115.700 -0.130 0.000 2.399 84 S HA 0.164 4.634 4.470 -0.000 0.000 0.301 84 S C 1.165 175.651 174.600 -0.189 0.000 1.093 84 S CA -0.160 57.949 58.200 -0.150 0.000 1.077 84 S CB 0.823 63.916 63.200 -0.179 0.000 0.980 84 S HN 0.727 nan 8.310 nan 0.000 0.494 85 S N 2.116 117.735 115.700 -0.134 0.000 2.558 85 S HA 0.165 4.634 4.470 -0.000 0.000 0.217 85 S C 0.290 174.819 174.600 -0.119 0.000 0.975 85 S CA -0.109 58.018 58.200 -0.122 0.000 0.912 85 S CB 0.081 63.241 63.200 -0.066 0.000 0.776 85 S HN 0.693 nan 8.310 nan 0.000 0.526 86 E N 0.135 120.263 120.200 -0.120 0.000 2.266 86 E HA 0.344 4.694 4.350 -0.000 0.000 0.268 86 E C -1.386 175.164 176.600 -0.085 0.000 0.879 86 E CA -0.901 55.468 56.400 -0.052 0.000 0.762 86 E CB 1.098 30.813 29.700 0.025 0.000 1.199 86 E HN 0.386 nan 8.360 nan 0.000 0.422 87 W N 1.100 122.408 121.300 0.014 0.000 2.112 87 W HA -0.039 4.621 4.660 -0.000 0.000 0.349 87 W C 1.940 178.467 176.519 0.013 0.000 1.289 87 W CA 0.101 57.455 57.345 0.016 0.000 1.256 87 W CB 0.480 29.953 29.460 0.022 0.000 1.148 87 W HN 0.595 nan 8.180 nan 0.000 0.590 88 S N -0.242 115.642 115.700 0.307 0.000 2.440 88 S HA -0.278 4.192 4.470 -0.000 0.000 0.238 88 S C 1.117 175.800 174.600 0.138 0.000 1.010 88 S CA 1.603 59.903 58.200 0.166 0.000 0.972 88 S CB -0.538 62.744 63.200 0.136 0.000 0.774 88 S HN 0.636 nan 8.310 nan 0.000 0.501 89 D N 0.236 120.733 120.400 0.162 0.000 2.349 89 D HA 0.266 4.905 4.640 -0.000 0.000 0.224 89 D C 1.463 177.821 176.300 0.097 0.000 1.029 89 D CA 0.640 54.696 54.000 0.094 0.000 0.879 89 D CB -0.663 40.160 40.800 0.038 0.000 0.906 89 D HN 0.587 nan 8.370 nan 0.000 0.528 90 G N -0.012 108.868 108.800 0.133 0.000 2.241 90 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.244 90 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.244 90 G C 0.469 175.447 174.900 0.129 0.000 0.998 90 G CA 0.387 45.551 45.100 0.107 0.000 0.621 90 G HN 0.884 nan 8.290 nan 0.000 0.519 91 S N 0.525 116.333 115.700 0.179 0.000 2.592 91 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 91 S C 0.662 175.449 174.600 0.313 0.000 1.326 91 S CA 0.652 58.970 58.200 0.197 0.000 1.024 91 S CB 1.622 64.898 63.200 0.127 0.000 0.921 91 S HN 1.879 nan 8.310 nan 0.000 0.527 92 S N 1.299 117.136 115.700 0.229 0.000 2.601 92 S HA 0.462 4.932 4.470 -0.000 0.000 0.271 92 S C -0.133 174.634 174.600 0.279 0.000 1.305 92 S CA -0.923 57.388 58.200 0.185 0.000 1.022 92 S CB 0.560 63.823 63.200 0.104 0.000 0.940 92 S HN 0.716 nan 8.310 nan 0.000 0.525 93 V N 2.618 122.595 119.914 0.105 0.000 2.461 93 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 93 V C 0.915 177.089 176.094 0.133 0.000 1.047 93 V CA 0.138 62.498 62.300 0.100 0.000 0.955 93 V CB 0.719 32.393 31.823 -0.248 0.000 0.988 93 V HN 1.121 nan 8.190 nan 0.000 0.471 94 S N 3.826 119.663 115.700 0.229 0.000 3.597 94 S HA 0.160 4.630 4.470 -0.000 0.000 0.206 94 S C 0.368 175.071 174.600 0.172 0.000 0.948 94 S CA -0.219 58.073 58.200 0.154 0.000 0.863 94 S CB -0.173 63.116 63.200 0.149 0.000 1.015 94 S HN 0.642 nan 8.310 nan 0.000 0.616 95 Y N 4.067 124.445 120.300 0.130 0.000 2.811 95 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 95 Y C -0.175 175.817 175.900 0.154 0.000 1.247 95 Y CA 0.860 59.032 58.100 0.120 0.000 1.526 95 Y CB 0.221 38.748 38.460 0.113 0.000 1.284 95 Y HN 0.457 nan 8.280 nan 0.000 0.586 96 E N 3.621 123.388 120.200 -0.722 0.000 2.375 96 E HA 0.204 4.554 4.350 -0.000 0.000 0.280 96 E C -1.876 174.311 176.600 -0.688 0.000 0.972 96 E CA -1.200 54.832 56.400 -0.612 0.000 0.782 96 E CB 1.084 30.635 29.700 -0.248 0.000 1.229 96 E HN 0.485 nan 8.360 nan 0.000 0.439 97 N N 2.962 121.380 118.700 -0.470 0.000 2.898 97 N HA 0.261 5.001 4.740 -0.000 0.000 0.245 97 N C -0.826 174.604 175.510 -0.134 0.000 1.185 97 N CA -0.429 52.467 53.050 -0.256 0.000 0.879 97 N CB 0.459 38.884 38.487 -0.105 0.000 1.157 97 N HN 0.679 nan 8.380 nan 0.000 0.503 98 L N 3.043 124.186 121.223 -0.134 0.000 2.818 98 L HA 0.318 4.658 4.340 -0.000 0.000 0.243 98 L C 1.668 178.476 176.870 -0.102 0.000 1.185 98 L CA -0.072 54.707 54.840 -0.103 0.000 0.988 98 L CB 0.094 42.089 42.059 -0.106 0.000 1.292 98 L HN 0.422 nan 8.230 nan 0.000 0.519 99 I N 0.388 120.904 120.570 -0.089 0.000 2.194 99 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 99 I C 1.217 177.267 176.117 -0.111 0.000 1.093 99 I CA 1.512 62.760 61.300 -0.086 0.000 1.355 99 I CB 0.033 38.001 38.000 -0.053 0.000 1.046 99 I HN 0.337 nan 8.210 nan 0.000 0.413 100 D N 0.128 120.474 120.400 -0.091 0.000 2.424 100 D HA 0.241 4.880 4.640 -0.000 0.000 0.220 100 D C -0.258 175.971 176.300 -0.119 0.000 1.150 100 D CA 0.080 54.021 54.000 -0.098 0.000 0.831 100 D CB 0.686 41.462 40.800 -0.040 0.000 0.981 100 D HN 0.039 nan 8.370 nan 0.000 0.500 101 L N 1.228 122.364 121.223 -0.145 0.000 2.322 101 L HA 0.254 4.593 4.340 -0.000 0.000 0.281 101 L C -0.379 176.385 176.870 -0.177 0.000 1.014 101 L CA -0.619 54.168 54.840 -0.088 0.000 0.815 101 L CB 1.371 43.411 42.059 -0.031 0.000 1.247 101 L HN -0.004 nan 8.230 nan 0.000 0.421 102 H N 2.073 121.160 119.070 0.030 0.000 2.473 102 H HA 0.232 4.788 4.556 -0.000 0.000 0.327 102 H C -0.259 175.174 175.328 0.175 0.000 1.105 102 H CA -0.463 55.627 56.048 0.070 0.000 1.280 102 H CB 1.780 31.543 29.762 0.001 0.000 1.450 102 H HN 0.501 nan 8.280 nan 0.000 0.492 103 T N 1.582 116.251 114.554 0.192 0.000 2.828 103 T HA 0.123 4.473 4.350 -0.000 0.000 0.290 103 T C 0.231 174.948 174.700 0.029 0.000 1.019 103 T CA -0.469 61.675 62.100 0.073 0.000 1.031 103 T CB 0.253 69.121 68.868 -0.001 0.000 1.001 103 T HN 0.508 nan 8.240 nan 0.000 0.531 104 K N 3.434 123.771 120.400 -0.106 0.000 2.679 104 K HA 0.255 4.575 4.320 -0.000 0.000 0.188 104 K C 0.056 176.573 176.600 -0.138 0.000 1.055 104 K CA -0.254 55.900 56.287 -0.222 0.000 1.006 104 K CB 0.736 33.032 32.500 -0.340 0.000 1.317 104 K HN 0.473 nan 8.250 nan 0.000 0.584 105 K N 0.403 120.719 120.400 -0.140 0.000 2.455 105 K HA 0.208 4.528 4.320 -0.000 0.000 0.206 105 K C -0.308 176.108 176.600 -0.307 0.000 1.027 105 K CA -0.116 56.059 56.287 -0.187 0.000 1.113 105 K CB 0.517 32.907 32.500 -0.183 0.000 0.850 105 K HN 0.305 nan 8.250 nan 0.000 0.503 106 c N -0.114 118.330 118.600 -0.259 0.000 2.712 106 c HA 0.629 5.199 4.570 -0.000 0.000 0.308 106 c C 0.518 174.628 174.090 0.034 0.000 1.201 106 c CA -1.051 55.028 56.329 -0.418 0.000 1.554 106 c CB 1.503 43.573 42.510 -0.733 0.000 2.117 106 c HN 0.497 nan 8.230 nan 0.000 0.480 107 G N 0.906 109.757 108.800 0.086 0.000 2.371 107 G HA2 0.735 4.695 3.960 -0.000 0.000 0.326 107 G HA3 0.735 4.695 3.960 -0.000 0.000 0.326 107 G C -0.792 174.405 174.900 0.495 0.000 1.127 107 G CA -0.033 45.212 45.100 0.240 0.000 0.885 107 G HN 1.244 nan 8.290 nan 0.000 0.477 108 A N 1.593 124.637 122.820 0.373 0.000 2.515 108 A HA 0.821 5.141 4.320 -0.000 0.000 0.296 108 A C -0.672 177.059 177.584 0.246 0.000 1.094 108 A CA -0.673 51.538 52.037 0.291 0.000 0.718 108 A CB 1.295 20.265 19.000 -0.049 0.000 1.307 108 A HN 0.681 nan 8.150 nan 0.000 0.408 109 L N 0.850 122.218 121.223 0.242 0.000 2.360 109 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 109 L C 0.321 177.318 176.870 0.212 0.000 1.057 109 L CA -0.395 54.619 54.840 0.290 0.000 0.803 109 L CB 1.556 43.843 42.059 0.380 0.000 1.207 109 L HN 0.903 nan 8.230 nan 0.000 0.445 110 E N 2.068 122.239 120.200 -0.050 0.000 2.272 110 E HA 0.190 4.540 4.350 -0.000 0.000 0.269 110 E C -0.169 175.801 176.600 -1.050 0.000 0.877 110 E CA -0.684 55.395 56.400 -0.535 0.000 0.755 110 E CB 2.277 31.703 29.700 -0.456 0.000 1.192 110 E HN 0.555 nan 8.360 nan 0.000 0.422 111 K N 3.686 123.290 120.400 -1.327 0.000 2.032 111 K HA -0.103 4.216 4.320 -0.000 0.000 0.209 111 K C 1.798 177.942 176.600 -0.761 0.000 1.048 111 K CA 1.374 56.817 56.287 -1.407 0.000 0.927 111 K CB -0.114 31.945 32.500 -0.736 0.000 0.712 111 K HN 0.694 nan 8.250 nan 0.000 0.441 112 L N 0.677 121.575 121.223 -0.542 0.000 2.189 112 L HA -0.171 4.168 4.340 -0.000 0.000 0.214 112 L C 1.750 178.452 176.870 -0.281 0.000 1.097 112 L CA 1.830 56.470 54.840 -0.333 0.000 0.764 112 L CB -0.690 41.216 42.059 -0.256 0.000 0.900 112 L HN 0.466 nan 8.230 nan 0.000 0.436 113 T N -4.084 110.278 114.554 -0.321 0.000 3.215 113 T HA 0.413 4.763 4.350 -0.000 0.000 0.271 113 T C 1.119 175.691 174.700 -0.214 0.000 1.012 113 T CA 0.178 62.149 62.100 -0.215 0.000 0.899 113 T CB 0.666 69.447 68.868 -0.146 0.000 1.089 113 T HN 0.413 nan 8.240 nan 0.000 0.552 114 G N 1.614 110.226 108.800 -0.315 0.000 2.160 114 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.251 114 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.251 114 G C 0.334 175.197 174.900 -0.061 0.000 1.008 114 G CA -0.291 44.688 45.100 -0.201 0.000 0.724 114 G HN 0.728 nan 8.290 nan 0.000 0.514 115 F N -2.247 117.664 119.950 -0.065 0.000 3.067 115 F HA -0.262 4.265 4.527 -0.000 0.000 0.279 115 F C 1.723 177.532 175.800 0.014 0.000 0.945 115 F CA 1.669 59.648 58.000 -0.035 0.000 0.948 115 F CB -1.174 37.796 39.000 -0.051 0.000 0.898 115 F HN 0.481 nan 8.300 nan 0.000 0.746 116 R N -0.091 120.483 120.500 0.123 0.000 2.197 116 R HA 0.191 4.530 4.340 -0.000 0.000 0.188 116 R C 0.709 177.063 176.300 0.091 0.000 1.015 116 R CA -0.188 55.976 56.100 0.106 0.000 1.132 116 R CB 0.377 30.696 30.300 0.033 0.000 1.134 116 R HN 0.024 nan 8.270 nan 0.000 0.560 117 K N 1.254 121.665 120.400 0.019 0.000 2.382 117 K HA -0.003 4.317 4.320 -0.000 0.000 0.275 117 K C -0.863 175.842 176.600 0.174 0.000 1.009 117 K CA -0.011 56.260 56.287 -0.027 0.000 0.970 117 K CB 0.476 32.944 32.500 -0.053 0.000 0.934 117 K HN 0.048 nan 8.250 nan 0.000 0.479 118 W N 3.240 124.571 121.300 0.053 0.000 2.272 118 W HA 0.249 4.909 4.660 -0.000 0.000 0.318 118 W C 0.169 176.728 176.519 0.065 0.000 1.255 118 W CA -0.885 56.507 57.345 0.079 0.000 1.200 118 W CB -0.000 29.513 29.460 0.089 0.000 1.170 118 W HN 0.178 nan 8.180 nan 0.000 0.549 119 V N 1.561 121.666 119.914 0.317 0.000 2.789 119 V HA 0.553 4.672 4.120 -0.000 0.000 0.311 119 V C -0.148 176.068 176.094 0.203 0.000 1.073 119 V CA -1.275 61.152 62.300 0.211 0.000 0.921 119 V CB 1.731 33.650 31.823 0.160 0.000 1.009 119 V HN 0.586 nan 8.190 nan 0.000 0.426 120 N N 2.935 121.724 118.700 0.149 0.000 2.518 120 N HA 0.488 5.228 4.740 -0.000 0.000 0.283 120 N C -1.143 174.439 175.510 0.119 0.000 1.119 120 N CA -0.253 52.866 53.050 0.114 0.000 0.983 120 N CB 2.053 40.560 38.487 0.033 0.000 1.139 120 N HN 0.998 nan 8.380 nan 0.000 0.465 121 Y N -0.095 120.160 120.300 -0.076 0.000 2.705 121 Y HA 0.337 4.887 4.550 -0.000 0.000 0.332 121 Y C -1.132 174.735 175.900 -0.055 0.000 1.221 121 Y CA -1.307 56.664 58.100 -0.215 0.000 1.059 121 Y CB 1.277 39.604 38.460 -0.221 0.000 1.298 121 Y HN 0.394 nan 8.280 nan 0.000 0.459 122 Y N 1.708 121.762 120.300 -0.410 0.000 2.480 122 Y HA 0.144 4.694 4.550 -0.000 0.000 0.341 122 Y C 1.175 177.165 175.900 0.150 0.000 1.031 122 Y CA -0.353 57.631 58.100 -0.194 0.000 1.295 122 Y CB 0.339 38.543 38.460 -0.426 0.000 1.162 122 Y HN 0.649 nan 8.280 nan 0.000 0.523 123 c N 1.286 119.985 118.600 0.165 0.000 2.411 123 c HA -0.162 4.408 4.570 -0.000 0.000 0.279 123 c C 1.904 176.059 174.090 0.108 0.000 1.288 123 c CA 0.968 57.293 56.329 -0.007 0.000 1.764 123 c CB -0.400 42.024 42.510 -0.144 0.000 1.974 123 c HN 0.804 nan 8.230 nan 0.000 0.498 124 E N 0.437 120.729 120.200 0.155 0.000 2.465 124 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 124 E C 0.606 177.316 176.600 0.183 0.000 1.053 124 E CA 0.280 56.757 56.400 0.128 0.000 0.869 124 E CB -0.222 29.515 29.700 0.063 0.000 0.977 124 E HN 0.680 nan 8.360 nan 0.000 0.483 125 Q N 0.133 120.140 119.800 0.345 0.000 2.340 125 Q HA 0.263 4.603 4.340 -0.000 0.000 0.249 125 Q C 0.202 176.481 176.000 0.466 0.000 0.957 125 Q CA 0.217 56.233 55.803 0.355 0.000 0.882 125 Q CB 1.161 30.177 28.738 0.463 0.000 1.235 125 Q HN 0.128 nan 8.270 nan 0.000 0.439 126 M N 3.492 123.160 119.600 0.114 0.000 2.080 126 M HA 0.307 4.787 4.480 -0.000 0.000 0.350 126 M C -0.519 175.628 176.300 -0.255 0.000 1.173 126 M CA -0.021 55.325 55.300 0.076 0.000 1.052 126 M CB 0.721 33.332 32.600 0.019 0.000 1.577 126 M HN 0.387 nan 8.290 nan 0.000 0.455 127 H N 0.573 119.825 119.070 0.303 0.000 3.016 127 H HA 0.521 5.077 4.556 -0.000 0.000 0.362 127 H C -0.652 174.821 175.328 0.241 0.000 1.233 127 H CA -0.783 55.330 56.048 0.109 0.000 1.124 127 H CB 1.623 31.229 29.762 -0.260 0.000 1.850 127 H HN 0.786 nan 8.280 nan 0.000 0.549 128 A N 1.300 124.274 122.820 0.256 0.000 2.433 128 A HA 0.433 4.753 4.320 -0.000 0.000 0.250 128 A C -0.476 177.298 177.584 0.316 0.000 1.113 128 A CA 0.505 52.637 52.037 0.159 0.000 0.794 128 A CB -0.372 18.598 19.000 -0.050 0.000 1.067 128 A HN 0.516 nan 8.150 nan 0.000 0.510 129 F N -3.321 116.694 119.950 0.108 0.000 2.713 129 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 129 F C -1.240 174.656 175.800 0.159 0.000 1.141 129 F CA -1.271 56.837 58.000 0.179 0.000 0.939 129 F CB 1.056 40.198 39.000 0.236 0.000 1.325 129 F HN 0.366 nan 8.300 nan 0.000 0.453 130 V N 1.290 121.404 119.914 0.334 0.000 2.540 130 V HA 0.526 4.645 4.120 -0.000 0.000 0.302 130 V C -0.581 175.760 176.094 0.412 0.000 1.035 130 V CA -0.726 61.716 62.300 0.236 0.000 0.873 130 V CB 1.584 33.510 31.823 0.173 0.000 0.992 130 V HN 1.108 nan 8.190 nan 0.000 0.428 131 c N 4.109 122.988 118.600 0.465 0.000 2.365 131 c HA 0.737 5.307 4.570 -0.000 0.000 0.349 131 c C 0.101 174.485 174.090 0.490 0.000 1.191 131 c CA -0.855 55.783 56.329 0.515 0.000 2.114 131 c CB 1.005 43.931 42.510 0.693 0.000 2.367 131 c HN 0.945 nan 8.230 nan 0.000 0.530 132 K N 1.754 122.370 120.400 0.360 0.000 2.427 132 K HA 0.806 5.126 4.320 -0.000 0.000 0.252 132 K C -1.525 175.130 176.600 0.091 0.000 0.931 132 K CA -0.441 55.894 56.287 0.081 0.000 0.793 132 K CB 1.120 33.572 32.500 -0.080 0.000 1.211 132 K HN 0.628 nan 8.250 nan 0.000 0.426 133 L N 0.991 122.197 121.223 -0.029 0.000 2.409 133 L HA 0.569 4.909 4.340 -0.000 0.000 0.255 133 L C -1.502 175.364 176.870 -0.007 0.000 1.027 133 L CA -0.996 53.812 54.840 -0.053 0.000 0.834 133 L CB 0.795 42.705 42.059 -0.250 0.000 1.426 133 L HN 0.563 nan 8.230 nan 0.000 0.411 134 L N 3.329 124.545 121.223 -0.013 0.000 2.265 134 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 134 L C -1.849 174.924 176.870 -0.163 0.000 1.058 134 L CA -1.389 53.371 54.840 -0.135 0.000 0.809 134 L CB 1.547 43.534 42.059 -0.119 0.000 1.179 134 L HN 0.661 nan 8.230 nan 0.000 0.429 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 135 P CB 0.000 31.614 31.700 -0.143 0.000 0.726