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 2nrq_1_A DATA FIRST_RESID 4 DATA SEQUENCE NQAIISVFIH ETEDYNKIVN TIESFFSPLI SNSKKNVTTA QGHYGNKIII DATA SEQUENCE LEYRFDRKSG EQFFKIILEK IETSELXLIL TTXXSHIDGS KLYLRFDKQY DATA SEQUENCE LIAEHRLVLK EGDDVIKCII SFNTSXXNIK EEIKKLVNSR I 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.472 175.510 -0.063 0.000 1.280 4 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 4 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 5 Q N -0.135 119.603 119.800 -0.103 0.000 2.852 5 Q HA 0.573 4.912 4.340 -0.001 0.000 0.250 5 Q C -2.323 173.608 176.000 -0.114 0.000 0.988 5 Q CA -0.340 55.417 55.803 -0.076 0.000 0.905 5 Q CB 0.551 29.246 28.738 -0.072 0.000 1.896 5 Q HN 0.197 nan 8.270 nan 0.000 0.464 6 A N 3.408 126.199 122.820 -0.048 0.000 2.486 6 A HA 0.902 5.221 4.320 -0.001 0.000 0.300 6 A C -1.477 176.080 177.584 -0.045 0.000 1.048 6 A CA -0.531 51.462 52.037 -0.073 0.000 0.696 6 A CB 1.428 20.376 19.000 -0.087 0.000 1.278 6 A HN 0.570 nan 8.150 nan 0.000 0.405 7 I N 1.978 122.491 120.570 -0.095 0.000 2.619 7 I HA 0.424 4.594 4.170 -0.001 0.000 0.292 7 I C -1.002 175.071 176.117 -0.073 0.000 1.100 7 I CA -0.423 60.825 61.300 -0.087 0.000 1.043 7 I CB 2.195 40.139 38.000 -0.092 0.000 1.239 7 I HN 0.538 nan 8.210 nan 0.000 0.420 8 I N 3.888 124.427 120.570 -0.051 0.000 2.441 8 I HA 0.418 4.588 4.170 -0.001 0.000 0.295 8 I C -0.203 175.923 176.117 0.014 0.000 0.994 8 I CA -0.312 61.000 61.300 0.020 0.000 1.144 8 I CB 1.983 40.013 38.000 0.050 0.000 1.314 8 I HN 0.444 nan 8.210 nan 0.000 0.445 9 S N 5.749 121.437 115.700 -0.020 0.000 2.619 9 S HA 0.775 5.245 4.470 -0.001 0.000 0.280 9 S C -1.121 173.353 174.600 -0.210 0.000 1.150 9 S CA -0.469 57.649 58.200 -0.137 0.000 0.978 9 S CB 1.282 64.367 63.200 -0.191 0.000 1.041 9 S HN 0.355 nan 8.310 nan 0.000 0.485 10 V N 2.866 122.624 119.914 -0.260 0.000 2.888 10 V HA 0.684 4.804 4.120 -0.001 0.000 0.309 10 V C -1.459 174.456 176.094 -0.298 0.000 1.114 10 V CA -0.971 61.183 62.300 -0.244 0.000 0.940 10 V CB 1.490 33.299 31.823 -0.023 0.000 1.021 10 V HN 0.756 nan 8.190 nan 0.000 0.426 11 F N 3.275 123.237 119.950 0.021 0.000 2.404 11 F HA 0.702 5.228 4.527 -0.000 0.000 0.354 11 F C 0.144 175.878 175.800 -0.110 0.000 1.122 11 F CA -1.003 56.957 58.000 -0.067 0.000 1.080 11 F CB 1.306 40.246 39.000 -0.101 0.000 1.131 11 F HN 0.268 nan 8.300 nan 0.000 0.471 12 I N 4.054 124.665 120.570 0.068 0.000 2.377 12 I HA 0.303 4.472 4.170 -0.001 0.000 0.293 12 I C 0.098 176.168 176.117 -0.078 0.000 0.987 12 I CA -0.671 60.667 61.300 0.064 0.000 1.185 12 I CB 1.204 39.335 38.000 0.218 0.000 1.341 12 I HN 0.511 nan 8.210 nan 0.000 0.455 13 H N 4.192 123.341 119.070 0.131 0.000 2.517 13 H HA 0.252 4.808 4.556 -0.001 0.000 0.346 13 H C 0.401 175.773 175.328 0.074 0.000 1.222 13 H CA -0.455 55.645 56.048 0.087 0.000 1.314 13 H CB 1.393 31.198 29.762 0.072 0.000 1.609 13 H HN 0.601 nan 8.280 nan 0.000 0.571 14 E N 0.316 120.630 120.200 0.189 0.000 2.058 14 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 14 E C 1.553 178.218 176.600 0.107 0.000 0.997 14 E CA 1.836 58.303 56.400 0.111 0.000 0.801 14 E CB 0.019 29.769 29.700 0.083 0.000 0.746 14 E HN 0.515 nan 8.360 nan 0.000 0.450 15 T N 1.121 115.742 114.554 0.111 0.000 2.929 15 T HA -0.096 4.254 4.350 -0.001 0.000 0.271 15 T C 0.414 175.170 174.700 0.093 0.000 1.085 15 T CA 0.710 62.859 62.100 0.081 0.000 1.125 15 T CB -0.125 68.775 68.868 0.053 0.000 0.874 15 T HN 0.178 nan 8.240 nan 0.000 0.494 16 E N 1.769 122.049 120.200 0.134 0.000 2.373 16 E HA 0.109 4.459 4.350 -0.001 0.000 0.263 16 E C -0.357 176.319 176.600 0.126 0.000 1.073 16 E CA -0.408 56.070 56.400 0.130 0.000 0.894 16 E CB 0.527 30.329 29.700 0.170 0.000 1.008 16 E HN 0.057 nan 8.360 nan 0.000 0.420 17 D N 2.221 122.682 120.400 0.101 0.000 2.468 17 D HA -0.031 4.609 4.640 -0.001 0.000 0.218 17 D C 0.332 176.699 176.300 0.110 0.000 1.155 17 D CA -0.025 54.035 54.000 0.099 0.000 0.924 17 D CB 0.105 40.941 40.800 0.060 0.000 1.029 17 D HN 0.517 nan 8.370 nan 0.000 0.515 18 Y N 5.420 125.746 120.300 0.044 0.000 2.114 18 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 18 Y C 1.603 177.529 175.900 0.044 0.000 1.165 18 Y CA 1.818 59.944 58.100 0.043 0.000 1.148 18 Y CB 0.004 38.485 38.460 0.034 0.000 0.972 18 Y HN 0.372 nan 8.280 nan 0.000 0.504 19 N N 0.411 119.098 118.700 -0.022 0.000 2.142 19 N HA -0.186 4.553 4.740 -0.001 0.000 0.186 19 N C 1.913 177.358 175.510 -0.109 0.000 1.023 19 N CA 1.256 54.247 53.050 -0.099 0.000 0.852 19 N CB -0.436 38.084 38.487 0.056 0.000 0.998 19 N HN 0.274 nan 8.380 nan 0.000 0.424 20 K N 1.834 122.207 120.400 -0.044 0.000 2.044 20 K HA -0.071 4.248 4.320 -0.001 0.000 0.210 20 K C 2.042 178.603 176.600 -0.065 0.000 1.049 20 K CA 0.920 57.188 56.287 -0.031 0.000 0.927 20 K CB -0.456 32.043 32.500 -0.001 0.000 0.713 20 K HN 0.211 nan 8.250 nan 0.000 0.443 21 I N 0.429 120.944 120.570 -0.093 0.000 2.202 21 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 21 I C 2.380 178.429 176.117 -0.113 0.000 1.091 21 I CA 0.766 62.010 61.300 -0.093 0.000 1.368 21 I CB -0.336 37.621 38.000 -0.072 0.000 1.058 21 I HN -0.134 nan 8.210 nan 0.000 0.410 22 V N 1.527 121.308 119.914 -0.221 0.000 2.255 22 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 22 V C 2.240 178.303 176.094 -0.051 0.000 1.051 22 V CA 2.157 64.361 62.300 -0.160 0.000 1.018 22 V CB -0.919 30.716 31.823 -0.313 0.000 0.641 22 V HN 0.460 nan 8.190 nan 0.000 0.445 23 N N 0.069 118.733 118.700 -0.060 0.000 2.069 23 N HA -0.152 4.587 4.740 -0.001 0.000 0.191 23 N C 1.911 177.415 175.510 -0.010 0.000 1.031 23 N CA 2.058 55.100 53.050 -0.014 0.000 0.852 23 N CB -0.833 37.650 38.487 -0.006 0.000 1.018 23 N HN 0.478 nan 8.380 nan 0.000 0.423 24 T N 2.331 116.858 114.554 -0.045 0.000 2.652 24 T HA -0.050 4.300 4.350 -0.001 0.000 0.267 24 T C 2.131 176.806 174.700 -0.041 0.000 1.039 24 T CA 0.938 62.982 62.100 -0.094 0.000 1.153 24 T CB -0.270 68.500 68.868 -0.163 0.000 0.863 24 T HN 0.183 nan 8.240 nan 0.000 0.428 25 I N 0.950 121.518 120.570 -0.004 0.000 2.179 25 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 25 I C 2.604 178.807 176.117 0.143 0.000 1.088 25 I CA 1.438 62.800 61.300 0.104 0.000 1.357 25 I CB -0.495 37.559 38.000 0.090 0.000 1.051 25 I HN 0.361 nan 8.210 nan 0.000 0.409 26 E N 0.141 120.362 120.200 0.035 0.000 2.204 26 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 26 E C 2.208 178.855 176.600 0.078 0.000 0.989 26 E CA 1.359 57.774 56.400 0.025 0.000 0.824 26 E CB -0.073 29.650 29.700 0.038 0.000 0.756 26 E HN 0.381 nan 8.360 nan 0.000 0.477 27 S N 0.403 116.146 115.700 0.071 0.000 2.356 27 S HA -0.108 4.361 4.470 -0.001 0.000 0.219 27 S C 1.758 176.382 174.600 0.041 0.000 1.036 27 S CA 0.255 58.491 58.200 0.059 0.000 0.965 27 S CB -0.338 62.899 63.200 0.061 0.000 0.864 27 S HN 0.287 nan 8.310 nan 0.000 0.471 28 F N 1.168 121.029 119.950 -0.148 0.000 2.184 28 F HA -0.047 4.480 4.527 -0.000 0.000 0.301 28 F C 1.079 176.623 175.800 -0.427 0.000 1.076 28 F CA 1.580 59.382 58.000 -0.330 0.000 1.295 28 F CB -0.189 38.488 39.000 -0.537 0.000 1.026 28 F HN 0.304 nan 8.300 nan 0.000 0.494 29 F N -0.767 119.258 119.950 0.125 0.000 2.639 29 F HA 0.210 4.737 4.527 -0.001 0.000 0.300 29 F C 1.068 176.901 175.800 0.055 0.000 1.109 29 F CA -0.179 57.881 58.000 0.101 0.000 1.335 29 F CB -0.249 38.892 39.000 0.235 0.000 1.014 29 F HN -0.221 nan 8.300 nan 0.000 0.537 30 S N 2.307 118.078 115.700 0.117 0.000 2.565 30 S HA 0.209 4.679 4.470 -0.001 0.000 0.276 30 S C -1.041 173.584 174.600 0.042 0.000 1.326 30 S CA -1.012 57.236 58.200 0.080 0.000 1.045 30 S CB 0.816 64.040 63.200 0.041 0.000 0.918 30 S HN 0.142 nan 8.310 nan 0.000 0.505 31 P HA 0.165 nan 4.420 nan 0.000 0.274 31 P C 1.212 178.580 177.300 0.113 0.000 1.352 31 P CA -0.208 62.936 63.100 0.073 0.000 0.947 31 P CB 0.158 31.885 31.700 0.046 0.000 1.437 32 L N 0.802 122.121 121.223 0.159 0.000 2.012 32 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 32 L C 2.214 179.260 176.870 0.293 0.000 1.073 32 L CA 1.614 56.590 54.840 0.226 0.000 0.748 32 L CB -1.049 41.171 42.059 0.268 0.000 0.891 32 L HN -0.119 nan 8.230 nan 0.000 0.431 33 I N -1.320 119.444 120.570 0.323 0.000 2.800 33 I HA -0.283 3.887 4.170 -0.001 0.000 0.266 33 I C 2.289 178.424 176.117 0.030 0.000 1.249 33 I CA 1.191 62.594 61.300 0.171 0.000 1.458 33 I CB -0.041 38.013 38.000 0.090 0.000 1.093 33 I HN 0.389 nan 8.210 nan 0.000 0.466 34 S N 0.743 116.485 115.700 0.071 0.000 2.453 34 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 34 S C 1.402 176.014 174.600 0.020 0.000 1.005 34 S CA 1.305 59.532 58.200 0.045 0.000 0.949 34 S CB -0.501 62.729 63.200 0.050 0.000 0.774 34 S HN 0.650 nan 8.310 nan 0.000 0.510 35 N N 0.896 119.610 118.700 0.023 0.000 2.336 35 N HA 0.056 4.796 4.740 -0.001 0.000 0.189 35 N C 0.290 175.758 175.510 -0.071 0.000 1.113 35 N CA 0.082 53.133 53.050 0.002 0.000 0.858 35 N CB 0.342 38.856 38.487 0.046 0.000 0.970 35 N HN 0.334 nan 8.380 nan 0.000 0.471 36 S N 0.623 116.217 115.700 -0.177 0.000 2.652 36 S HA 0.179 4.649 4.470 -0.001 0.000 0.270 36 S C -0.060 174.407 174.600 -0.221 0.000 1.243 36 S CA -0.829 57.153 58.200 -0.362 0.000 0.999 36 S CB 1.889 64.521 63.200 -0.946 0.000 0.973 36 S HN 0.029 nan 8.310 nan 0.000 0.544 37 K N 1.158 121.411 120.400 -0.245 0.000 2.285 37 K HA 0.207 4.527 4.320 -0.001 0.000 0.286 37 K C -0.320 176.140 176.600 -0.233 0.000 1.072 37 K CA -0.357 55.820 56.287 -0.184 0.000 0.913 37 K CB 0.405 32.810 32.500 -0.160 0.000 1.067 37 K HN 0.694 nan 8.250 nan 0.000 0.479 38 K N 4.153 124.416 120.400 -0.228 0.000 2.130 38 K HA 0.219 4.538 4.320 -0.001 0.000 0.268 38 K C -0.929 175.478 176.600 -0.323 0.000 0.983 38 K CA -0.594 55.443 56.287 -0.416 0.000 0.893 38 K CB 0.850 33.144 32.500 -0.344 0.000 1.066 38 K HN 0.625 nan 8.250 nan 0.000 0.450 39 N N 2.282 120.753 118.700 -0.382 0.000 2.260 39 N HA 0.353 5.093 4.740 -0.001 0.000 0.293 39 N C -1.731 173.658 175.510 -0.202 0.000 1.058 39 N CA -0.597 52.315 53.050 -0.230 0.000 0.824 39 N CB 2.345 40.722 38.487 -0.183 0.000 1.551 39 N HN 0.193 nan 8.380 nan 0.000 0.475 40 V N 1.273 121.118 119.914 -0.116 0.000 2.623 40 V HA 0.545 4.665 4.120 -0.001 0.000 0.304 40 V C -0.327 175.732 176.094 -0.058 0.000 1.054 40 V CA -0.400 61.863 62.300 -0.062 0.000 0.882 40 V CB 1.994 33.807 31.823 -0.016 0.000 1.002 40 V HN 0.661 nan 8.190 nan 0.000 0.424 41 T N 2.331 116.860 114.554 -0.043 0.000 2.909 41 T HA 0.689 5.039 4.350 -0.001 0.000 0.299 41 T C -0.331 174.345 174.700 -0.039 0.000 1.073 41 T CA -0.629 61.447 62.100 -0.040 0.000 0.999 41 T CB 2.049 70.903 68.868 -0.023 0.000 1.098 41 T HN 0.874 nan 8.240 nan 0.000 0.477 42 T N -0.586 113.937 114.554 -0.052 0.000 2.812 42 T HA 0.841 5.191 4.350 -0.001 0.000 0.282 42 T C -0.343 174.324 174.700 -0.056 0.000 0.990 42 T CA -0.799 61.265 62.100 -0.060 0.000 0.960 42 T CB 1.484 70.303 68.868 -0.082 0.000 0.948 42 T HN 0.785 nan 8.240 nan 0.000 0.438 43 A N 3.105 125.893 122.820 -0.054 0.000 2.309 43 A HA 0.986 5.306 4.320 -0.001 0.000 0.317 43 A C -0.424 177.114 177.584 -0.078 0.000 1.134 43 A CA -1.021 50.976 52.037 -0.067 0.000 0.866 43 A CB 1.492 20.454 19.000 -0.063 0.000 1.329 43 A HN 1.205 nan 8.150 nan 0.000 0.477 44 Q N -0.877 118.863 119.800 -0.100 0.000 2.776 44 Q HA 0.550 4.889 4.340 -0.001 0.000 0.289 44 Q C -0.168 175.737 176.000 -0.159 0.000 0.912 44 Q CA -0.594 55.147 55.803 -0.103 0.000 0.789 44 Q CB 0.627 29.307 28.738 -0.097 0.000 1.498 44 Q HN 1.149 nan 8.270 nan 0.000 0.408 45 G N -0.077 108.638 108.800 -0.142 0.000 2.574 45 G HA2 0.307 4.267 3.960 -0.001 0.000 0.248 45 G HA3 0.307 4.267 3.960 -0.001 0.000 0.248 45 G C -0.288 174.376 174.900 -0.393 0.000 1.422 45 G CA -0.321 44.653 45.100 -0.209 0.000 1.051 45 G HN 0.733 nan 8.290 nan 0.000 0.560 46 H N -1.622 117.169 119.070 -0.465 0.000 2.539 46 H HA 0.200 4.756 4.556 -0.000 0.000 0.269 46 H C -0.293 174.593 175.328 -0.736 0.000 0.980 46 H CA 0.357 56.009 56.048 -0.661 0.000 1.152 46 H CB 0.228 29.457 29.762 -0.887 0.000 1.407 46 H HN 0.330 nan 8.280 nan 0.000 0.564 47 Y N -0.610 119.742 120.300 0.086 0.000 2.669 47 Y HA 0.387 4.937 4.550 -0.001 0.000 0.302 47 Y C 1.210 177.124 175.900 0.024 0.000 1.000 47 Y CA -0.931 57.201 58.100 0.052 0.000 1.222 47 Y CB 0.315 38.805 38.460 0.050 0.000 1.209 47 Y HN 0.206 nan 8.280 nan 0.000 0.571 48 G N 1.613 110.453 108.800 0.068 0.000 2.305 48 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.287 48 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.287 48 G C -0.573 174.354 174.900 0.045 0.000 1.036 48 G CA 0.120 45.245 45.100 0.042 0.000 0.887 48 G HN 0.480 nan 8.290 nan 0.000 0.505 49 N N 0.141 118.863 118.700 0.037 0.000 2.699 49 N HA 0.504 5.243 4.740 -0.001 0.000 0.232 49 N C -0.241 175.276 175.510 0.012 0.000 1.027 49 N CA -0.530 52.547 53.050 0.045 0.000 0.920 49 N CB 1.371 39.899 38.487 0.069 0.000 1.148 49 N HN 0.287 nan 8.380 nan 0.000 0.509 50 K N 1.046 121.452 120.400 0.009 0.000 2.201 50 K HA 0.431 4.750 4.320 -0.001 0.000 0.278 50 K C -0.552 176.039 176.600 -0.015 0.000 1.027 50 K CA -0.533 55.744 56.287 -0.016 0.000 0.909 50 K CB 1.063 33.545 32.500 -0.030 0.000 1.062 50 K HN 0.474 nan 8.250 nan 0.000 0.465 51 I N 3.701 124.242 120.570 -0.048 0.000 2.603 51 I HA 0.458 4.627 4.170 -0.001 0.000 0.300 51 I C -1.263 174.821 176.117 -0.054 0.000 1.017 51 I CA -0.803 60.444 61.300 -0.088 0.000 1.098 51 I CB 1.202 39.121 38.000 -0.135 0.000 1.279 51 I HN 0.552 nan 8.210 nan 0.000 0.437 52 I N 7.502 128.054 120.570 -0.030 0.000 2.433 52 I HA 0.423 4.593 4.170 -0.001 0.000 0.292 52 I C -0.841 175.337 176.117 0.102 0.000 1.001 52 I CA -0.655 60.650 61.300 0.008 0.000 1.119 52 I CB 1.648 39.637 38.000 -0.019 0.000 1.289 52 I HN 0.353 nan 8.210 nan 0.000 0.438 53 I N 6.894 127.519 120.570 0.091 0.000 2.354 53 I HA 0.302 4.472 4.170 -0.001 0.000 0.286 53 I C -0.776 175.350 176.117 0.014 0.000 1.007 53 I CA -0.684 60.675 61.300 0.099 0.000 1.167 53 I CB 1.619 39.699 38.000 0.134 0.000 1.320 53 I HN 0.306 nan 8.210 nan 0.000 0.458 54 L N 7.441 128.658 121.223 -0.010 0.000 2.296 54 L HA 0.565 4.905 4.340 -0.001 0.000 0.286 54 L C -0.627 176.156 176.870 -0.146 0.000 1.023 54 L CA 0.298 55.106 54.840 -0.053 0.000 0.812 54 L CB 1.197 43.286 42.059 0.050 0.000 1.223 54 L HN 0.549 nan 8.230 nan 0.000 0.421 55 E N 3.873 123.898 120.200 -0.292 0.000 2.343 55 E HA 0.515 4.865 4.350 -0.001 0.000 0.270 55 E C -1.858 174.408 176.600 -0.557 0.000 0.895 55 E CA -0.615 55.615 56.400 -0.282 0.000 0.767 55 E CB 2.268 31.849 29.700 -0.198 0.000 1.248 55 E HN 0.496 nan 8.360 nan 0.000 0.440 56 Y N 0.323 120.492 120.300 -0.218 0.000 2.386 56 Y HA 0.371 4.920 4.550 -0.001 0.000 0.334 56 Y C -0.288 175.347 175.900 -0.441 0.000 1.002 56 Y CA -0.847 57.035 58.100 -0.363 0.000 1.068 56 Y CB 1.894 40.098 38.460 -0.426 0.000 1.203 56 Y HN 0.178 nan 8.280 nan 0.000 0.443 57 R N 3.145 123.431 120.500 -0.358 0.000 2.514 57 R HA 0.587 4.926 4.340 -0.001 0.000 0.301 57 R C -1.945 174.057 176.300 -0.496 0.000 0.962 57 R CA -0.714 55.202 56.100 -0.306 0.000 0.882 57 R CB 0.976 31.160 30.300 -0.192 0.000 1.143 57 R HN 0.630 nan 8.270 nan 0.000 0.452 58 F N 2.288 122.116 119.950 -0.203 0.000 2.467 58 F HA 0.178 4.705 4.527 -0.001 0.000 0.336 58 F C 0.312 176.043 175.800 -0.114 0.000 1.123 58 F CA -0.775 57.120 58.000 -0.175 0.000 0.964 58 F CB 1.563 40.405 39.000 -0.262 0.000 1.136 58 F HN 0.558 nan 8.300 nan 0.000 0.447 59 D N 1.309 121.756 120.400 0.079 0.000 2.398 59 D HA 0.202 4.841 4.640 -0.001 0.000 0.247 59 D C 1.337 177.672 176.300 0.058 0.000 1.227 59 D CA -0.683 53.340 54.000 0.038 0.000 0.980 59 D CB 0.633 41.444 40.800 0.018 0.000 1.106 59 D HN 0.612 nan 8.370 nan 0.000 0.493 60 R N 0.271 120.788 120.500 0.029 0.000 2.113 60 R HA -0.234 4.105 4.340 -0.001 0.000 0.244 60 R C 1.399 177.726 176.300 0.046 0.000 1.142 60 R CA 0.889 57.005 56.100 0.027 0.000 0.953 60 R CB -0.734 29.576 30.300 0.018 0.000 0.860 60 R HN 0.219 nan 8.270 nan 0.000 0.438 61 K N 0.934 121.364 120.400 0.049 0.000 2.089 61 K HA -0.081 4.239 4.320 -0.001 0.000 0.210 61 K C 2.003 178.649 176.600 0.078 0.000 1.048 61 K CA 1.837 58.157 56.287 0.055 0.000 0.926 61 K CB -0.372 32.158 32.500 0.049 0.000 0.714 61 K HN 0.261 nan 8.250 nan 0.000 0.448 62 S N -0.275 115.494 115.700 0.115 0.000 2.524 62 S HA 0.122 4.591 4.470 -0.001 0.000 0.215 62 S C 1.733 176.402 174.600 0.115 0.000 0.986 62 S CA 0.316 58.613 58.200 0.162 0.000 0.911 62 S CB 0.508 63.899 63.200 0.319 0.000 0.805 62 S HN 0.502 nan 8.310 nan 0.000 0.501 63 G N 2.248 111.103 108.800 0.092 0.000 2.511 63 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 63 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 63 G C 1.468 176.402 174.900 0.056 0.000 1.218 63 G CA 1.523 46.648 45.100 0.042 0.000 0.788 63 G HN 0.595 nan 8.290 nan 0.000 0.560 64 E N 0.234 120.474 120.200 0.068 0.000 2.085 64 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 64 E C 2.369 179.032 176.600 0.104 0.000 0.994 64 E CA 1.850 58.319 56.400 0.115 0.000 0.801 64 E CB -0.740 29.020 29.700 0.100 0.000 0.743 64 E HN 0.471 nan 8.360 nan 0.000 0.453 65 Q N -1.323 118.518 119.800 0.069 0.000 2.226 65 Q HA -0.033 4.307 4.340 -0.001 0.000 0.204 65 Q C 2.008 178.024 176.000 0.028 0.000 0.975 65 Q CA 1.196 57.026 55.803 0.044 0.000 0.866 65 Q CB -0.445 28.327 28.738 0.056 0.000 0.915 65 Q HN 0.694 nan 8.270 nan 0.000 0.440 66 F N 0.420 120.255 119.950 -0.191 0.000 2.187 66 F HA -0.132 4.395 4.527 -0.001 0.000 0.295 66 F C 1.931 177.693 175.800 -0.062 0.000 1.091 66 F CA 0.532 58.317 58.000 -0.359 0.000 1.308 66 F CB -0.330 38.098 39.000 -0.954 0.000 1.030 66 F HN 0.013 nan 8.300 nan 0.000 0.487 67 F N 1.683 121.473 119.950 -0.266 0.000 2.095 67 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 67 F C 2.390 178.085 175.800 -0.176 0.000 1.104 67 F CA 2.050 59.910 58.000 -0.235 0.000 1.232 67 F CB -1.118 37.851 39.000 -0.052 0.000 0.987 67 F HN -0.019 nan 8.300 nan 0.000 0.475 68 K N 0.249 120.581 120.400 -0.113 0.000 2.020 68 K HA -0.243 4.077 4.320 -0.001 0.000 0.212 68 K C 2.104 178.591 176.600 -0.188 0.000 1.050 68 K CA 2.078 58.236 56.287 -0.216 0.000 0.929 68 K CB -0.782 31.655 32.500 -0.105 0.000 0.714 68 K HN 0.358 nan 8.250 nan 0.000 0.443 69 I N 0.602 121.087 120.570 -0.142 0.000 2.361 69 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 69 I C 1.568 177.594 176.117 -0.152 0.000 1.133 69 I CA 1.413 62.635 61.300 -0.130 0.000 1.413 69 I CB -0.032 37.937 38.000 -0.052 0.000 1.073 69 I HN 0.248 nan 8.210 nan 0.000 0.424 70 I N -0.210 120.255 120.570 -0.175 0.000 2.252 70 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 70 I C 2.344 178.416 176.117 -0.075 0.000 1.102 70 I CA 1.217 62.455 61.300 -0.103 0.000 1.385 70 I CB -0.353 37.606 38.000 -0.068 0.000 1.064 70 I HN 0.236 nan 8.210 nan 0.000 0.414 71 L N 0.358 121.493 121.223 -0.146 0.000 2.141 71 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 71 L C 1.988 178.782 176.870 -0.127 0.000 1.094 71 L CA 1.371 56.111 54.840 -0.168 0.000 0.763 71 L CB -0.439 41.409 42.059 -0.352 0.000 0.908 71 L HN 0.293 nan 8.230 nan 0.000 0.437 72 E N -0.633 119.484 120.200 -0.138 0.000 2.489 72 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 72 E C 1.511 178.040 176.600 -0.118 0.000 1.057 72 E CA 0.175 56.502 56.400 -0.121 0.000 0.866 72 E CB 0.325 29.948 29.700 -0.128 0.000 0.916 72 E HN 0.344 nan 8.360 nan 0.000 0.500 73 K N 0.238 120.571 120.400 -0.112 0.000 2.387 73 K HA 0.202 4.521 4.320 -0.001 0.000 0.197 73 K C 0.939 177.529 176.600 -0.017 0.000 1.127 73 K CA -0.185 56.044 56.287 -0.097 0.000 0.950 73 K CB 0.753 33.162 32.500 -0.153 0.000 1.017 73 K HN 0.104 nan 8.250 nan 0.000 0.519 74 I N 3.869 124.432 120.570 -0.011 0.000 2.692 74 I HA -0.072 4.098 4.170 -0.001 0.000 0.284 74 I C 0.340 176.467 176.117 0.017 0.000 1.159 74 I CA -0.074 61.240 61.300 0.024 0.000 1.423 74 I CB 0.601 38.651 38.000 0.082 0.000 1.380 74 I HN 0.204 nan 8.210 nan 0.000 0.580 75 E N 4.195 124.407 120.200 0.020 0.000 2.383 75 E HA 0.084 4.434 4.350 -0.001 0.000 0.264 75 E C 0.591 177.200 176.600 0.015 0.000 1.050 75 E CA -0.376 56.028 56.400 0.008 0.000 0.896 75 E CB 0.494 30.194 29.700 -0.000 0.000 0.982 75 E HN 0.672 nan 8.360 nan 0.000 0.424 76 T N 1.171 115.729 114.554 0.006 0.000 2.737 76 T HA -0.279 4.071 4.350 -0.001 0.000 0.269 76 T C 1.854 176.563 174.700 0.016 0.000 1.040 76 T CA 1.485 63.590 62.100 0.008 0.000 1.142 76 T CB -0.286 68.583 68.868 0.000 0.000 0.861 76 T HN 0.553 nan 8.240 nan 0.000 0.456 77 S N 1.046 116.753 115.700 0.011 0.000 2.365 77 S HA -0.214 4.256 4.470 -0.001 0.000 0.221 77 S C 2.152 176.767 174.600 0.024 0.000 1.037 77 S CA 1.402 59.609 58.200 0.012 0.000 1.060 77 S CB -0.410 62.791 63.200 0.001 0.000 0.974 77 S HN 0.466 nan 8.310 nan 0.000 0.427 78 E N 0.752 120.969 120.200 0.029 0.000 2.160 78 E HA -0.082 4.267 4.350 -0.001 0.000 0.195 78 E C 1.211 177.858 176.600 0.080 0.000 0.991 78 E CA 0.215 56.647 56.400 0.053 0.000 0.810 78 E CB -0.796 28.949 29.700 0.074 0.000 0.742 78 E HN 0.443 nan 8.360 nan 0.000 0.466 82 I N -0.398 120.244 120.570 0.120 0.000 2.141 82 I HA -0.203 3.967 4.170 -0.001 0.000 0.236 82 I C 2.202 178.385 176.117 0.111 0.000 1.071 82 I CA 1.549 62.956 61.300 0.178 0.000 1.345 82 I CB -0.278 37.832 38.000 0.183 0.000 1.066 82 I HN 0.328 nan 8.210 nan 0.000 0.406 83 L N 0.735 122.007 121.223 0.081 0.000 2.021 83 L HA -0.273 4.067 4.340 -0.001 0.000 0.215 83 L C 2.420 179.296 176.870 0.010 0.000 1.074 83 L CA 2.165 57.031 54.840 0.043 0.000 0.760 83 L CB -1.236 40.844 42.059 0.034 0.000 0.889 83 L HN 0.184 nan 8.230 nan 0.000 0.433 84 T N -0.417 114.144 114.554 0.011 0.000 2.946 84 T HA -0.107 4.243 4.350 -0.001 0.000 0.270 84 T C 0.755 175.428 174.700 -0.045 0.000 1.129 84 T CA 1.370 63.465 62.100 -0.009 0.000 1.103 84 T CB -0.420 68.450 68.868 0.003 0.000 0.839 84 T HN 0.550 nan 8.240 nan 0.000 0.544 89 H N 1.007 120.093 119.070 0.027 0.000 2.505 89 H HA 0.556 5.112 4.556 -0.000 0.000 0.289 89 H C -0.161 175.250 175.328 0.138 0.000 1.052 89 H CA -0.211 55.876 56.048 0.065 0.000 1.156 89 H CB 0.472 30.270 29.762 0.059 0.000 1.507 89 H HN 0.367 nan 8.280 nan 0.000 0.548 90 I N 1.163 121.843 120.570 0.183 0.000 2.509 90 I HA 0.173 4.342 4.170 -0.001 0.000 0.293 90 I C -0.989 175.207 176.117 0.132 0.000 1.020 90 I CA -0.844 60.568 61.300 0.187 0.000 1.088 90 I CB 2.247 40.316 38.000 0.115 0.000 1.267 90 I HN 0.118 nan 8.210 nan 0.000 0.430 91 D N 4.720 125.236 120.400 0.192 0.000 2.616 91 D HA 0.558 5.198 4.640 -0.001 0.000 0.238 91 D C 0.188 176.584 176.300 0.161 0.000 1.354 91 D CA 0.349 54.426 54.000 0.128 0.000 0.970 91 D CB 1.338 42.177 40.800 0.065 0.000 1.369 91 D HN 0.840 nan 8.370 nan 0.000 0.585 92 G N 2.642 111.503 108.800 0.102 0.000 2.536 92 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.280 92 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.280 92 G C 0.746 175.709 174.900 0.105 0.000 1.152 92 G CA 0.236 45.392 45.100 0.093 0.000 0.970 92 G HN 0.981 nan 8.290 nan 0.000 0.549 93 S N 1.006 116.775 115.700 0.114 0.000 2.578 93 S HA 0.331 4.801 4.470 -0.001 0.000 0.231 93 S C 0.598 175.306 174.600 0.180 0.000 0.994 93 S CA 0.987 59.270 58.200 0.139 0.000 0.956 93 S CB -0.332 62.939 63.200 0.119 0.000 0.870 93 S HN 0.795 nan 8.310 nan 0.000 0.494 94 K N 1.164 121.651 120.400 0.145 0.000 2.182 94 K HA 0.587 4.907 4.320 -0.001 0.000 0.262 94 K C -0.990 175.683 176.600 0.123 0.000 0.957 94 K CA -0.936 55.383 56.287 0.053 0.000 0.842 94 K CB 1.559 33.996 32.500 -0.104 0.000 1.099 94 K HN 0.089 nan 8.250 nan 0.000 0.438 95 L N 3.338 124.595 121.223 0.058 0.000 2.282 95 L HA 0.346 4.686 4.340 -0.001 0.000 0.288 95 L C -1.582 175.274 176.870 -0.023 0.000 1.033 95 L CA -0.356 54.566 54.840 0.136 0.000 0.807 95 L CB 0.386 42.554 42.059 0.180 0.000 1.209 95 L HN 0.580 nan 8.230 nan 0.000 0.423 96 Y N 6.017 126.337 120.300 0.034 0.000 2.385 96 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 96 Y C -0.430 175.390 175.900 -0.133 0.000 0.965 96 Y CA -0.662 57.424 58.100 -0.023 0.000 1.180 96 Y CB 1.023 39.479 38.460 -0.008 0.000 1.139 96 Y HN 0.380 nan 8.280 nan 0.000 0.502 97 L N 6.095 127.274 121.223 -0.073 0.000 2.295 97 L HA 0.528 4.868 4.340 -0.001 0.000 0.281 97 L C -0.421 176.180 176.870 -0.449 0.000 1.018 97 L CA -0.959 53.675 54.840 -0.342 0.000 0.841 97 L CB 0.690 42.583 42.059 -0.276 0.000 1.218 97 L HN 0.548 nan 8.230 nan 0.000 0.424 98 R N 3.093 123.306 120.500 -0.478 0.000 2.198 98 R HA 0.492 4.832 4.340 -0.001 0.000 0.339 98 R C -1.140 174.913 176.300 -0.411 0.000 1.020 98 R CA -0.388 55.534 56.100 -0.298 0.000 0.864 98 R CB 0.396 30.618 30.300 -0.130 0.000 1.105 98 R HN 0.190 nan 8.270 nan 0.000 0.463 99 F N 0.702 120.668 119.950 0.027 0.000 2.403 99 F HA 0.171 4.698 4.527 0.000 0.000 0.326 99 F C 0.874 176.700 175.800 0.043 0.000 1.081 99 F CA -0.958 57.056 58.000 0.023 0.000 1.041 99 F CB 1.043 40.053 39.000 0.016 0.000 1.234 99 F HN 0.484 nan 8.300 nan 0.000 0.503 100 D N 1.393 121.958 120.400 0.276 0.000 2.339 100 D HA 0.114 4.754 4.640 -0.001 0.000 0.256 100 D C 0.865 177.275 176.300 0.183 0.000 1.214 100 D CA 0.077 54.218 54.000 0.234 0.000 0.877 100 D CB 0.746 41.770 40.800 0.373 0.000 1.111 100 D HN 0.428 nan 8.370 nan 0.000 0.478 101 K N 2.292 122.769 120.400 0.129 0.000 2.032 101 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 101 K C 1.837 178.460 176.600 0.038 0.000 1.048 101 K CA 1.359 57.693 56.287 0.077 0.000 0.927 101 K CB 0.056 32.605 32.500 0.082 0.000 0.712 101 K HN 0.503 nan 8.250 nan 0.000 0.441 102 Q N -0.032 119.781 119.800 0.023 0.000 2.014 102 Q HA -0.199 4.140 4.340 -0.001 0.000 0.207 102 Q C 1.961 177.912 176.000 -0.082 0.000 0.993 102 Q CA 1.939 57.703 55.803 -0.065 0.000 0.850 102 Q CB -0.629 28.014 28.738 -0.159 0.000 0.916 102 Q HN 0.343 nan 8.270 nan 0.000 0.417 103 Y N -0.210 120.092 120.300 0.004 0.000 2.207 103 Y HA -0.190 4.359 4.550 -0.001 0.000 0.287 103 Y C 2.031 177.899 175.900 -0.055 0.000 1.156 103 Y CA 1.042 59.139 58.100 -0.006 0.000 1.182 103 Y CB -0.298 38.168 38.460 0.011 0.000 0.979 103 Y HN 0.118 nan 8.280 nan 0.000 0.521 104 L N 0.034 121.274 121.223 0.030 0.000 2.095 104 L HA -0.103 4.237 4.340 -0.001 0.000 0.204 104 L C 2.127 178.876 176.870 -0.202 0.000 1.080 104 L CA 1.406 56.131 54.840 -0.191 0.000 0.759 104 L CB -0.497 41.366 42.059 -0.328 0.000 0.914 104 L HN 0.285 nan 8.230 nan 0.000 0.439 105 I N -3.440 117.059 120.570 -0.119 0.000 2.761 105 I HA 0.036 4.206 4.170 -0.001 0.000 0.261 105 I C 2.097 178.206 176.117 -0.015 0.000 1.198 105 I CA 1.085 62.324 61.300 -0.102 0.000 1.482 105 I CB -0.742 37.223 38.000 -0.058 0.000 1.100 105 I HN 0.143 nan 8.210 nan 0.000 0.445 106 A N 1.004 123.832 122.820 0.012 0.000 2.063 106 A HA 0.170 4.489 4.320 -0.001 0.000 0.211 106 A C 1.636 179.291 177.584 0.117 0.000 1.177 106 A CA 0.422 52.485 52.037 0.044 0.000 0.759 106 A CB -0.049 18.939 19.000 -0.021 0.000 0.857 106 A HN 0.520 nan 8.150 nan 0.000 0.468 107 E N -1.391 118.909 120.200 0.167 0.000 2.862 107 E HA 0.150 4.500 4.350 -0.001 0.000 0.204 107 E C -0.913 175.867 176.600 0.300 0.000 0.966 107 E CA -0.441 56.089 56.400 0.216 0.000 1.257 107 E CB 0.292 30.107 29.700 0.192 0.000 1.053 107 E HN 0.535 nan 8.360 nan 0.000 0.487 108 H N 0.667 119.763 119.070 0.044 0.000 2.557 108 H HA -0.196 4.360 4.556 -0.001 0.000 0.319 108 H C -0.293 175.091 175.328 0.092 0.000 1.102 108 H CA 0.959 57.057 56.048 0.083 0.000 1.126 108 H CB -1.265 28.616 29.762 0.198 0.000 1.498 108 H HN 0.109 nan 8.280 nan 0.000 0.411 109 R N 0.502 121.037 120.500 0.058 0.000 2.532 109 R HA 0.457 4.796 4.340 -0.001 0.000 0.297 109 R C -0.771 175.472 176.300 -0.096 0.000 0.984 109 R CA -0.841 55.276 56.100 0.029 0.000 0.884 109 R CB 1.119 31.466 30.300 0.079 0.000 1.182 109 R HN 0.199 nan 8.270 nan 0.000 0.442 110 L N 5.007 126.146 121.223 -0.140 0.000 2.342 110 L HA 0.319 4.659 4.340 -0.001 0.000 0.285 110 L C -0.769 176.145 176.870 0.074 0.000 1.095 110 L CA -0.446 54.290 54.840 -0.173 0.000 0.843 110 L CB 1.147 42.964 42.059 -0.404 0.000 1.201 110 L HN 0.320 nan 8.230 nan 0.000 0.445 111 V N 4.997 124.994 119.914 0.137 0.000 2.443 111 V HA 0.236 4.356 4.120 -0.001 0.000 0.293 111 V C 0.229 176.399 176.094 0.127 0.000 1.021 111 V CA -0.795 61.510 62.300 0.008 0.000 0.848 111 V CB 1.824 33.388 31.823 -0.431 0.000 0.998 111 V HN 0.410 nan 8.190 nan 0.000 0.424 112 L N 4.954 126.213 121.223 0.060 0.000 2.529 112 L HA 0.191 4.531 4.340 -0.001 0.000 0.287 112 L C 0.261 177.111 176.870 -0.033 0.000 1.241 112 L CA 1.108 55.891 54.840 -0.096 0.000 0.857 112 L CB -0.104 41.881 42.059 -0.122 0.000 1.113 112 L HN 0.710 nan 8.230 nan 0.000 0.504 113 K N 1.341 121.707 120.400 -0.057 0.000 2.495 113 K HA 0.460 4.780 4.320 -0.001 0.000 0.268 113 K C -1.199 175.393 176.600 -0.013 0.000 1.008 113 K CA -0.822 55.472 56.287 0.012 0.000 0.882 113 K CB 1.607 34.149 32.500 0.070 0.000 1.443 113 K HN 0.417 nan 8.250 nan 0.000 0.447 114 E N 0.182 120.396 120.200 0.023 0.000 2.212 114 E HA 0.526 4.876 4.350 -0.001 0.000 0.270 114 E C -0.079 176.544 176.600 0.038 0.000 0.956 114 E CA 0.151 56.565 56.400 0.024 0.000 0.825 114 E CB 1.651 31.373 29.700 0.036 0.000 1.167 114 E HN 0.891 nan 8.360 nan 0.000 0.400 115 G N 2.442 111.266 108.800 0.039 0.000 2.549 115 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.404 115 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.404 115 G C -0.178 174.771 174.900 0.082 0.000 1.292 115 G CA -0.205 44.931 45.100 0.059 0.000 0.935 115 G HN 0.526 nan 8.290 nan 0.000 0.512 116 D N -0.390 120.086 120.400 0.126 0.000 2.407 116 D HA 0.099 4.739 4.640 -0.001 0.000 0.208 116 D C 0.679 177.137 176.300 0.263 0.000 1.083 116 D CA 0.488 54.607 54.000 0.199 0.000 0.844 116 D CB 0.519 41.477 40.800 0.263 0.000 0.967 116 D HN 0.381 nan 8.370 nan 0.000 0.506 117 D N 1.609 122.141 120.400 0.220 0.000 2.713 117 D HA 0.122 4.761 4.640 -0.001 0.000 0.229 117 D C -0.118 176.288 176.300 0.176 0.000 1.136 117 D CA -0.217 53.931 54.000 0.247 0.000 1.010 117 D CB -0.127 40.797 40.800 0.207 0.000 1.084 117 D HN -0.102 nan 8.370 nan 0.000 0.495 118 V N -1.280 118.725 119.914 0.152 0.000 3.181 118 V HA 0.522 4.642 4.120 -0.001 0.000 0.307 118 V C -0.140 176.015 176.094 0.101 0.000 1.310 118 V CA -1.221 61.151 62.300 0.120 0.000 1.067 118 V CB 1.442 33.321 31.823 0.092 0.000 1.081 118 V HN -0.006 nan 8.190 nan 0.000 0.453 119 I N 2.013 122.666 120.570 0.138 0.000 2.281 119 I HA 0.370 4.539 4.170 -0.001 0.000 0.293 119 I C 0.311 176.542 176.117 0.190 0.000 1.085 119 I CA -0.027 61.364 61.300 0.151 0.000 1.257 119 I CB 0.786 38.903 38.000 0.194 0.000 1.430 119 I HN 0.630 nan 8.210 nan 0.000 0.489 120 K N 5.977 126.437 120.400 0.100 0.000 2.258 120 K HA 0.422 4.742 4.320 -0.001 0.000 0.284 120 K C -1.235 175.444 176.600 0.132 0.000 1.051 120 K CA -0.435 55.908 56.287 0.094 0.000 0.923 120 K CB 0.828 33.350 32.500 0.037 0.000 1.046 120 K HN 0.596 nan 8.250 nan 0.000 0.474 121 C N 6.422 125.829 119.300 0.178 0.000 2.293 121 C HA 0.472 4.931 4.460 -0.001 0.000 0.323 121 C C -0.149 174.872 174.990 0.052 0.000 1.240 121 C CA -0.974 58.178 59.018 0.224 0.000 1.497 121 C CB -0.701 27.319 27.740 0.467 0.000 2.171 121 C HN 0.719 nan 8.230 nan 0.000 0.465 122 I N 4.747 125.275 120.570 -0.071 0.000 2.330 122 I HA 0.386 4.555 4.170 -0.001 0.000 0.289 122 I C -0.516 175.447 176.117 -0.257 0.000 1.001 122 I CA -0.200 60.914 61.300 -0.310 0.000 1.193 122 I CB 0.822 38.527 38.000 -0.491 0.000 1.345 122 I HN 0.423 nan 8.210 nan 0.000 0.461 123 I N 5.188 125.570 120.570 -0.313 0.000 2.392 123 I HA 0.290 4.460 4.170 -0.001 0.000 0.295 123 I C 0.048 175.870 176.117 -0.492 0.000 0.985 123 I CA 0.146 61.185 61.300 -0.435 0.000 1.221 123 I CB 1.814 39.402 38.000 -0.687 0.000 1.366 123 I HN 0.416 nan 8.210 nan 0.000 0.467 124 S N 5.597 120.996 115.700 -0.502 0.000 2.456 124 S HA 0.683 5.153 4.470 -0.001 0.000 0.316 124 S C -0.690 173.639 174.600 -0.451 0.000 1.089 124 S CA -0.506 57.491 58.200 -0.338 0.000 1.101 124 S CB 0.497 63.587 63.200 -0.183 0.000 0.995 124 S HN 0.226 nan 8.310 nan 0.000 0.468 125 F N 1.809 121.729 119.950 -0.050 0.000 2.541 125 F HA 0.522 5.049 4.527 -0.001 0.000 0.331 125 F C 1.006 176.804 175.800 -0.003 0.000 1.057 125 F CA -1.046 56.941 58.000 -0.022 0.000 0.975 125 F CB 1.187 40.174 39.000 -0.021 0.000 1.246 125 F HN 0.453 nan 8.300 nan 0.000 0.484 126 N N -0.361 118.467 118.700 0.213 0.000 2.553 126 N HA 0.138 4.878 4.740 -0.001 0.000 0.298 126 N C 0.015 175.594 175.510 0.114 0.000 1.596 126 N CA 0.199 53.322 53.050 0.123 0.000 0.910 126 N CB 0.476 39.010 38.487 0.078 0.000 1.336 126 N HN 0.691 nan 8.380 nan 0.000 0.497 127 T N -2.661 111.971 114.554 0.129 0.000 3.123 127 T HA 0.284 4.634 4.350 -0.001 0.000 0.266 127 T C -0.259 174.456 174.700 0.026 0.000 0.873 127 T CA 0.615 62.757 62.100 0.070 0.000 0.854 127 T CB -0.158 68.752 68.868 0.070 0.000 1.254 127 T HN 0.120 nan 8.240 nan 0.000 0.570 132 I N 1.624 122.089 120.570 -0.175 0.000 2.141 132 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 132 I C 2.616 178.627 176.117 -0.178 0.000 1.035 132 I CA 3.647 64.762 61.300 -0.308 0.000 1.302 132 I CB -2.214 35.552 38.000 -0.391 0.000 1.006 132 I HN 0.539 nan 8.210 nan 0.000 0.413 133 K N -0.078 120.261 120.400 -0.102 0.000 1.980 133 K HA -0.255 4.065 4.320 -0.001 0.000 0.223 133 K C 2.533 179.114 176.600 -0.032 0.000 1.052 133 K CA 4.146 60.404 56.287 -0.048 0.000 0.974 133 K CB -1.873 30.606 32.500 -0.035 0.000 0.734 133 K HN 1.619 nan 8.250 nan 0.000 0.447 134 E N 1.265 121.445 120.200 -0.033 0.000 2.277 134 E HA -0.383 3.967 4.350 -0.001 0.000 0.216 134 E C 2.063 178.654 176.600 -0.016 0.000 1.068 134 E CA 2.443 58.830 56.400 -0.022 0.000 0.866 134 E CB -0.915 28.772 29.700 -0.022 0.000 0.749 134 E HN 0.841 nan 8.360 nan 0.000 0.465 135 E N -0.067 120.122 120.200 -0.018 0.000 2.046 135 E HA -0.004 4.346 4.350 -0.001 0.000 0.190 135 E C 2.366 178.966 176.600 0.000 0.000 0.982 135 E CA 1.286 57.684 56.400 -0.003 0.000 0.800 135 E CB -0.396 29.313 29.700 0.015 0.000 0.756 135 E HN 0.890 nan 8.360 nan 0.000 0.449 136 I N -0.857 119.726 120.570 0.023 0.000 2.439 136 I HA -0.124 4.046 4.170 -0.001 0.000 0.251 136 I C 2.241 178.364 176.117 0.010 0.000 1.139 136 I CA 1.260 62.578 61.300 0.030 0.000 1.438 136 I CB -0.220 37.837 38.000 0.095 0.000 1.085 136 I HN -0.045 nan 8.210 nan 0.000 0.427 137 K N 2.229 122.632 120.400 0.006 0.000 2.002 137 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 137 K C 2.487 179.083 176.600 -0.007 0.000 1.048 137 K CA 2.629 58.916 56.287 0.000 0.000 0.930 137 K CB -0.295 32.203 32.500 -0.003 0.000 0.714 137 K HN 0.342 nan 8.250 nan 0.000 0.438 138 K N 0.832 121.226 120.400 -0.010 0.000 2.152 138 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 138 K C 1.976 178.564 176.600 -0.020 0.000 1.048 138 K CA 1.715 57.994 56.287 -0.014 0.000 0.933 138 K CB -0.910 31.582 32.500 -0.014 0.000 0.721 138 K HN 0.290 nan 8.250 nan 0.000 0.447 139 L N -0.059 121.148 121.223 -0.026 0.000 2.068 139 L HA 0.047 4.387 4.340 -0.001 0.000 0.204 139 L C 2.467 179.321 176.870 -0.027 0.000 1.076 139 L CA 1.217 56.034 54.840 -0.038 0.000 0.753 139 L CB -0.188 41.834 42.059 -0.063 0.000 0.910 139 L HN 0.147 nan 8.230 nan 0.000 0.439 140 V N 0.813 120.718 119.914 -0.015 0.000 2.252 140 V HA -0.364 3.756 4.120 -0.001 0.000 0.249 140 V C 2.570 178.658 176.094 -0.009 0.000 1.056 140 V CA 2.251 64.547 62.300 -0.006 0.000 1.022 140 V CB -0.955 30.871 31.823 0.005 0.000 0.641 140 V HN 0.686 nan 8.190 nan 0.000 0.445 141 N N -0.455 118.240 118.700 -0.009 0.000 2.104 141 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 141 N C 2.156 177.659 175.510 -0.012 0.000 1.024 141 N CA 1.920 54.965 53.050 -0.009 0.000 0.853 141 N CB -0.051 38.431 38.487 -0.009 0.000 1.008 141 N HN 0.465 nan 8.380 nan 0.000 0.424 142 S N 0.805 116.495 115.700 -0.017 0.000 2.351 142 S HA -0.095 4.374 4.470 -0.001 0.000 0.220 142 S C 2.018 176.606 174.600 -0.020 0.000 1.035 142 S CA 0.916 59.104 58.200 -0.019 0.000 1.031 142 S CB -0.215 62.970 63.200 -0.025 0.000 0.928 142 S HN 0.352 nan 8.310 nan 0.000 0.433 143 R N 0.657 121.144 120.500 -0.022 0.000 2.133 143 R HA -0.172 4.168 4.340 -0.001 0.000 0.245 143 R C 1.856 178.147 176.300 -0.016 0.000 1.137 143 R CA 1.625 57.712 56.100 -0.022 0.000 0.947 143 R CB -1.729 28.558 30.300 -0.021 0.000 0.865 143 R HN 0.575 nan 8.270 nan 0.000 0.437 144 I N 0.000 120.562 120.570 -0.013 0.000 2.984 144 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 144 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 144 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494