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 1a7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GWEIPEPYVW DESFRVFYEQ LDEEHKKIFK GIFDCIRDNS APNLATLVKV DATA SEQUENCE TTNHFTHEEA MMDAAKYSEV VPHKKMHKDF LEKIGGLSAP VDAKNVDYCK DATA SEQUENCE EWNVNHIKGT DFKYKGKL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.754 174.900 -0.243 0.000 0.946 1 G CA 0.000 44.955 45.100 -0.243 0.000 0.502 2 W N -0.227 121.032 121.300 -0.069 0.000 2.161 2 W HA 0.110 nan 4.660 nan 0.000 0.344 2 W C -0.038 176.477 176.519 -0.007 0.000 1.262 2 W CA -0.651 56.653 57.345 -0.068 0.000 1.270 2 W CB 0.672 30.057 29.460 -0.124 0.000 1.126 2 W HN 0.070 8.446 8.180 0.327 0.000 0.598 3 E N 1.533 121.861 120.200 0.212 0.000 2.452 3 E HA -0.083 nan 4.350 nan 0.000 0.261 3 E C -0.258 176.483 176.600 0.234 0.000 0.987 3 E CA 0.036 56.535 56.400 0.167 0.000 0.926 3 E CB 0.948 30.721 29.700 0.121 0.000 0.934 3 E HN 0.006 8.491 8.360 0.208 0.000 0.452 4 I N 6.110 126.809 120.570 0.215 0.000 2.312 4 I HA 0.062 nan 4.170 nan 0.000 0.291 4 I C -1.324 174.955 176.117 0.270 0.000 1.031 4 I CA -4.238 57.234 61.300 0.286 0.000 1.293 4 I CB -1.270 36.879 38.000 0.250 0.000 1.403 4 I HN 0.137 8.448 8.210 0.168 0.000 0.484 5 P HA 0.047 nan 4.420 nan 0.000 0.268 5 P C -1.986 175.454 177.300 0.234 0.000 1.204 5 P CA 0.125 63.325 63.100 0.166 0.000 0.768 5 P CB 0.754 32.465 31.700 0.017 0.000 0.842 6 E N 2.104 122.408 120.200 0.173 0.000 2.283 6 E HA 0.166 nan 4.350 nan 0.000 0.258 6 E C -1.772 174.912 176.600 0.140 0.000 0.893 6 E CA -3.239 53.273 56.400 0.186 0.000 0.798 6 E CB 0.552 30.345 29.700 0.154 0.000 1.242 6 E HN -0.112 8.324 8.360 0.127 0.000 0.414 7 P HA -0.089 nan 4.420 nan 0.000 0.267 7 P C -1.975 175.502 177.300 0.294 0.000 1.201 7 P CA -0.367 62.890 63.100 0.262 0.000 0.775 7 P CB 0.936 32.799 31.700 0.271 0.000 0.854 8 Y N 1.695 122.184 120.300 0.315 0.000 2.573 8 Y HA -0.141 nan 4.550 nan 0.000 0.346 8 Y C -1.513 174.554 175.900 0.278 0.000 1.198 8 Y CA 0.225 58.510 58.100 0.309 0.000 1.627 8 Y CB -0.726 37.925 38.460 0.318 0.000 1.457 8 Y HN -0.016 8.653 8.280 0.648 0.000 0.483 9 V N -0.895 118.949 119.914 -0.117 0.000 3.001 9 V HA 0.345 nan 4.120 nan 0.000 0.314 9 V C -1.966 173.695 176.094 -0.722 0.000 1.099 9 V CA -4.169 57.972 62.300 -0.264 0.000 0.989 9 V CB 2.699 34.381 31.823 -0.234 0.000 1.040 9 V HN -0.597 7.514 8.190 -0.131 0.000 0.434 10 W N 1.655 122.260 121.300 -1.158 0.000 2.137 10 W HA -0.051 nan 4.660 nan 0.000 0.344 10 W C -1.065 175.050 176.519 -0.674 0.000 1.286 10 W CA 1.197 57.616 57.345 -1.543 0.000 1.240 10 W CB 0.739 29.608 29.460 -0.984 0.000 1.141 10 W HN 0.153 8.087 8.180 -0.410 0.000 0.579 11 D N 2.079 121.939 120.400 -0.901 0.000 2.610 11 D HA 0.014 nan 4.640 nan 0.000 0.271 11 D C -0.355 175.113 176.300 -1.387 0.000 1.174 11 D CA -1.347 52.239 54.000 -0.689 0.000 0.949 11 D CB 2.263 42.876 40.800 -0.312 0.000 1.430 11 D HN -0.552 7.116 8.370 -1.171 0.000 0.467 12 E N -1.239 118.461 120.200 -0.834 0.000 2.267 12 E HA -0.330 nan 4.350 nan 0.000 0.197 12 E C 2.007 178.303 176.600 -0.507 0.000 0.998 12 E CA 3.171 59.178 56.400 -0.655 0.000 0.830 12 E CB -0.241 29.319 29.700 -0.233 0.000 0.751 12 E HN 0.489 8.586 8.360 -0.439 0.000 0.491 13 S N 0.196 115.624 115.700 -0.453 0.000 2.507 13 S HA -0.193 nan 4.470 nan 0.000 0.235 13 S C 1.394 175.714 174.600 -0.466 0.000 0.988 13 S CA 2.357 60.320 58.200 -0.396 0.000 0.944 13 S CB 0.053 63.004 63.200 -0.414 0.000 0.762 13 S HN -0.135 8.205 8.310 -0.441 -0.294 0.526 14 F N -0.495 119.172 119.950 -0.471 0.000 2.789 14 F HA 0.017 nan 4.527 nan 0.000 0.300 14 F C -0.720 175.124 175.800 0.073 0.000 1.132 14 F CA 0.676 58.532 58.000 -0.240 0.000 1.404 14 F CB 0.395 39.076 39.000 -0.532 0.000 1.114 14 F HN -0.594 7.314 8.300 -0.590 0.038 0.584 15 R N 0.995 121.484 120.500 -0.018 0.000 2.538 15 R HA -0.254 nan 4.340 nan 0.000 0.282 15 R C 0.356 176.502 176.300 -0.257 0.000 1.009 15 R CA 0.994 57.065 56.100 -0.049 0.000 1.063 15 R CB 0.378 30.405 30.300 -0.456 0.000 0.945 15 R HN -0.739 7.187 8.270 -0.283 0.174 0.414 16 V N -2.323 117.578 119.914 -0.021 0.000 3.643 16 V HA 0.238 nan 4.120 nan 0.000 0.280 16 V C -0.450 175.720 176.094 0.126 0.000 1.351 16 V CA -1.418 60.943 62.300 0.101 0.000 1.073 16 V CB 0.240 32.369 31.823 0.510 0.000 0.863 16 V HN 0.341 9.147 8.190 0.160 -0.521 0.436 17 F N -3.180 116.755 119.950 -0.026 0.000 3.056 17 F HA -0.422 nan 4.527 nan 0.000 0.301 17 F C -0.700 174.803 175.800 -0.495 0.000 0.907 17 F CA 1.352 59.219 58.000 -0.222 0.000 1.113 17 F CB -2.607 36.207 39.000 -0.310 0.000 1.123 17 F HN -0.495 7.742 8.300 -0.359 -0.153 0.661 18 Y N -1.911 118.488 120.300 0.166 0.000 2.373 18 Y HA 0.153 nan 4.550 nan 0.000 0.327 18 Y C -0.358 175.568 175.900 0.044 0.000 1.036 18 Y CA -1.849 56.306 58.100 0.091 0.000 1.265 18 Y CB 1.056 39.549 38.460 0.055 0.000 1.108 18 Y HN -0.622 7.949 8.280 0.153 -0.199 0.471 19 E N 5.230 125.509 120.200 0.132 0.000 2.086 19 E HA -0.415 nan 4.350 nan 0.000 0.200 19 E C 2.126 178.749 176.600 0.039 0.000 1.012 19 E CA 3.827 60.262 56.400 0.057 0.000 0.812 19 E CB -0.211 29.517 29.700 0.045 0.000 0.743 19 E HN 0.379 8.818 8.360 0.133 0.000 0.453 20 Q N -1.209 118.645 119.800 0.089 0.000 2.119 20 Q HA -0.226 nan 4.340 nan 0.000 0.201 20 Q C 2.671 178.717 176.000 0.076 0.000 0.972 20 Q CA 3.188 59.055 55.803 0.106 0.000 0.847 20 Q CB -0.720 28.163 28.738 0.241 0.000 0.903 20 Q HN 0.285 8.628 8.270 0.122 0.000 0.433 21 L N -0.635 120.611 121.223 0.038 0.000 2.093 21 L HA -0.335 nan 4.340 nan 0.000 0.208 21 L C 2.151 178.874 176.870 -0.245 0.000 1.085 21 L CA 3.040 57.853 54.840 -0.046 0.000 0.755 21 L CB -0.638 41.438 42.059 0.028 0.000 0.904 21 L HN -0.302 7.971 8.230 0.072 0.000 0.435 22 D N -0.315 120.040 120.400 -0.075 0.000 2.117 22 D HA -0.281 nan 4.640 nan 0.000 0.197 22 D C 2.691 178.845 176.300 -0.243 0.000 0.987 22 D CA 4.051 58.012 54.000 -0.066 0.000 0.829 22 D CB -0.542 40.252 40.800 -0.012 0.000 0.961 22 D HN 0.261 8.646 8.370 0.025 0.000 0.460 23 E N -0.072 120.010 120.200 -0.197 0.000 2.085 23 E HA -0.313 nan 4.350 nan 0.000 0.194 23 E C 2.477 178.991 176.600 -0.144 0.000 0.994 23 E CA 2.995 59.276 56.400 -0.199 0.000 0.801 23 E CB -0.177 29.460 29.700 -0.106 0.000 0.743 23 E HN 0.035 8.217 8.360 -0.121 0.105 0.453 24 E N -0.768 119.371 120.200 -0.101 0.000 2.106 24 E HA -0.325 nan 4.350 nan 0.000 0.192 24 E C 2.607 179.141 176.600 -0.109 0.000 0.984 24 E CA 3.004 59.357 56.400 -0.078 0.000 0.806 24 E CB -0.069 29.643 29.700 0.020 0.000 0.750 24 E HN -0.418 7.889 8.360 -0.088 0.000 0.458 25 H N -0.203 118.775 119.070 -0.154 0.000 2.357 25 H HA -0.280 nan 4.556 nan 0.000 0.301 25 H C 2.422 177.846 175.328 0.160 0.000 1.082 25 H CA 2.472 58.531 56.048 0.017 0.000 1.342 25 H CB 0.189 30.107 29.762 0.260 0.000 1.389 25 H HN -0.128 7.931 8.280 -0.226 0.085 0.511 26 K N -0.587 119.794 120.400 -0.032 0.000 2.063 26 K HA -0.377 nan 4.320 nan 0.000 0.208 26 K C 2.305 178.926 176.600 0.035 0.000 1.048 26 K CA 3.670 59.864 56.287 -0.155 0.000 0.928 26 K CB -0.164 32.042 32.500 -0.489 0.000 0.713 26 K HN 0.041 8.168 8.250 -0.205 0.000 0.442 27 K N -1.282 119.125 120.400 0.011 0.000 2.288 27 K HA -0.213 nan 4.320 nan 0.000 0.201 27 K C 2.630 179.287 176.600 0.095 0.000 1.048 27 K CA 2.899 59.211 56.287 0.041 0.000 0.956 27 K CB -0.124 32.385 32.500 0.014 0.000 0.746 27 K HN -0.410 7.733 8.250 -0.033 0.087 0.461 28 I N 0.583 121.222 120.570 0.116 0.000 2.333 28 I HA -0.413 nan 4.170 nan 0.000 0.246 28 I C 1.631 177.833 176.117 0.142 0.000 1.106 28 I CA 3.781 65.141 61.300 0.100 0.000 1.411 28 I CB -0.065 37.974 38.000 0.065 0.000 1.082 28 I HN -0.483 7.671 8.210 0.123 0.130 0.420 29 F N -0.105 119.909 119.950 0.106 0.000 2.095 29 F HA -0.549 nan 4.527 nan 0.000 0.298 29 F C 1.730 177.656 175.800 0.210 0.000 1.104 29 F CA 4.899 62.973 58.000 0.124 0.000 1.232 29 F CB -0.482 38.467 39.000 -0.086 0.000 0.987 29 F HN -0.127 8.410 8.300 0.396 0.000 0.475 30 K N -0.620 119.959 120.400 0.297 0.000 2.063 30 K HA -0.314 nan 4.320 nan 0.000 0.208 30 K C 2.538 179.307 176.600 0.282 0.000 1.048 30 K CA 2.587 59.020 56.287 0.243 0.000 0.928 30 K CB -0.863 31.707 32.500 0.117 0.000 0.713 30 K HN -0.087 8.317 8.250 0.257 0.000 0.442 31 G N -1.469 107.449 108.800 0.197 0.000 2.446 31 G HA2 -0.279 nan 3.960 nan 0.000 0.217 31 G HA3 -0.279 nan 3.960 nan 0.000 0.217 31 G C 1.517 176.510 174.900 0.155 0.000 1.168 31 G CA 2.113 47.298 45.100 0.143 0.000 0.771 31 G HN 0.015 8.227 8.290 0.173 0.182 0.551 32 I N 2.466 123.154 120.570 0.196 0.000 2.202 32 I HA -0.444 nan 4.170 nan 0.000 0.242 32 I C 1.175 177.400 176.117 0.181 0.000 1.091 32 I CA 3.572 64.955 61.300 0.139 0.000 1.368 32 I CB 0.025 38.083 38.000 0.096 0.000 1.058 32 I HN -0.204 8.143 8.210 0.229 0.000 0.410 33 F N 1.052 121.121 119.950 0.198 0.000 2.120 33 F HA -0.599 nan 4.527 nan 0.000 0.300 33 F C 1.213 177.072 175.800 0.099 0.000 1.095 33 F CA 4.211 62.322 58.000 0.185 0.000 1.249 33 F CB 0.023 39.164 39.000 0.234 0.000 0.995 33 F HN 0.256 8.909 8.300 0.589 0.000 0.480 34 D N -0.923 119.583 120.400 0.176 0.000 2.117 34 D HA -0.244 nan 4.640 nan 0.000 0.198 34 D C 2.519 178.792 176.300 -0.045 0.000 0.982 34 D CA 3.410 57.426 54.000 0.027 0.000 0.828 34 D CB -0.465 40.400 40.800 0.109 0.000 0.967 34 D HN 0.214 8.783 8.370 0.339 0.004 0.464 35 C N -0.496 118.798 119.300 -0.011 0.000 2.425 35 C HA -0.216 nan 4.460 nan 0.000 0.277 35 C C 1.643 176.590 174.990 -0.071 0.000 1.280 35 C CA 3.447 62.444 59.018 -0.035 0.000 1.744 35 C CB -1.171 26.556 27.740 -0.021 0.000 1.989 35 C HN -0.421 7.762 8.230 0.037 0.070 0.491 36 I N -1.447 119.064 120.570 -0.098 0.000 2.226 36 I HA -0.376 nan 4.170 nan 0.000 0.245 36 I C 1.307 177.331 176.117 -0.155 0.000 1.100 36 I CA 2.807 64.034 61.300 -0.121 0.000 1.374 36 I CB 0.118 38.042 38.000 -0.128 0.000 1.057 36 I HN -0.105 8.057 8.210 -0.080 0.000 0.413 37 R N -3.539 116.818 120.500 -0.239 0.000 2.210 37 R HA -0.069 nan 4.340 nan 0.000 0.203 37 R C 0.086 176.308 176.300 -0.130 0.000 1.010 37 R CA 1.085 57.053 56.100 -0.221 0.000 1.008 37 R CB 0.889 30.969 30.300 -0.366 0.000 0.923 37 R HN -0.685 7.405 8.270 -0.301 0.000 0.469 38 D N -0.041 120.296 120.400 -0.104 0.000 2.328 38 D HA 0.112 nan 4.640 nan 0.000 0.243 38 D C -1.979 174.291 176.300 -0.049 0.000 1.324 38 D CA -0.436 53.527 54.000 -0.062 0.000 0.966 38 D CB 0.978 41.750 40.800 -0.046 0.000 1.324 38 D HN -0.310 7.989 8.370 -0.118 0.000 0.549 39 N N 5.024 123.696 118.700 -0.046 0.000 3.178 39 N HA -0.000 nan 4.740 nan 0.000 0.300 39 N C -1.110 174.381 175.510 -0.033 0.000 1.242 39 N CA -0.560 52.466 53.050 -0.040 0.000 1.192 39 N CB -0.965 37.498 38.487 -0.041 0.000 1.463 39 N HN 0.234 8.586 8.380 -0.047 0.000 0.539 40 S N 0.933 116.615 115.700 -0.029 0.000 2.664 40 S HA 0.246 nan 4.470 nan 0.000 0.304 40 S C 0.375 174.960 174.600 -0.026 0.000 1.099 40 S CA -1.571 56.614 58.200 -0.025 0.000 1.003 40 S CB 3.590 66.777 63.200 -0.020 0.000 1.092 40 S HN -0.397 7.855 8.310 -0.029 0.040 0.525 41 A N 2.064 124.869 122.820 -0.025 0.000 1.902 41 A HA 0.016 nan 4.320 nan 0.000 0.217 41 A C -0.152 177.417 177.584 -0.025 0.000 1.181 41 A CA 3.661 55.681 52.037 -0.027 0.000 0.623 41 A CB -2.511 16.474 19.000 -0.025 0.000 0.818 41 A HN 0.797 8.933 8.150 -0.023 0.000 0.443 42 P HA -0.298 nan 4.420 nan 0.000 0.215 42 P C 1.865 179.157 177.300 -0.014 0.000 1.157 42 P CA 3.190 66.281 63.100 -0.015 0.000 0.874 42 P CB -0.426 31.267 31.700 -0.010 0.000 0.790 43 N N -1.985 116.708 118.700 -0.012 0.000 2.188 43 N HA -0.220 nan 4.740 nan 0.000 0.184 43 N C 2.365 177.867 175.510 -0.014 0.000 1.018 43 N CA 2.749 55.795 53.050 -0.007 0.000 0.858 43 N CB -0.290 38.194 38.487 -0.006 0.000 0.989 43 N HN -0.352 8.020 8.380 -0.014 0.000 0.426 44 L N 0.829 122.036 121.223 -0.027 0.000 2.027 44 L HA -0.220 nan 4.340 nan 0.000 0.206 44 L C 1.175 178.016 176.870 -0.048 0.000 1.074 44 L CA 3.282 58.097 54.840 -0.042 0.000 0.745 44 L CB -0.506 41.522 42.059 -0.051 0.000 0.898 44 L HN -0.152 8.061 8.230 -0.027 0.000 0.433 45 A N -2.160 120.635 122.820 -0.041 0.000 1.969 45 A HA -0.304 nan 4.320 nan 0.000 0.218 45 A C 2.040 179.602 177.584 -0.036 0.000 1.169 45 A CA 3.319 55.330 52.037 -0.043 0.000 0.635 45 A CB -0.897 18.082 19.000 -0.034 0.000 0.810 45 A HN 0.002 8.131 8.150 -0.035 0.000 0.445 46 T N 3.026 117.565 114.554 -0.024 0.000 2.708 46 T HA -0.278 nan 4.350 nan 0.000 0.266 46 T C 1.610 176.298 174.700 -0.019 0.000 1.037 46 T CA 4.864 66.955 62.100 -0.015 0.000 1.146 46 T CB -0.478 68.390 68.868 0.001 0.000 0.865 46 T HN -0.024 8.204 8.240 -0.020 0.000 0.435 47 L N 0.857 122.068 121.223 -0.020 0.000 2.083 47 L HA -0.282 nan 4.340 nan 0.000 0.209 47 L C 1.428 178.258 176.870 -0.067 0.000 1.083 47 L CA 3.213 58.039 54.840 -0.024 0.000 0.752 47 L CB -0.318 41.730 42.059 -0.018 0.000 0.899 47 L HN -0.053 8.095 8.230 -0.019 0.071 0.433 48 V N -0.675 119.187 119.914 -0.088 0.000 2.343 48 V HA -0.566 nan 4.120 nan 0.000 0.247 48 V C 2.306 178.341 176.094 -0.099 0.000 1.051 48 V CA 4.789 67.017 62.300 -0.119 0.000 1.036 48 V CB -1.034 30.723 31.823 -0.109 0.000 0.654 48 V HN 0.164 8.232 8.190 -0.075 0.076 0.451 49 K N -0.387 119.974 120.400 -0.065 0.000 2.026 49 K HA -0.369 nan 4.320 nan 0.000 0.208 49 K C 2.063 178.636 176.600 -0.045 0.000 1.048 49 K CA 3.718 59.977 56.287 -0.047 0.000 0.929 49 K CB -0.219 32.263 32.500 -0.030 0.000 0.713 49 K HN -0.252 7.965 8.250 -0.056 0.000 0.439 50 V N -4.677 115.214 119.914 -0.038 0.000 2.427 50 V HA -0.256 nan 4.120 nan 0.000 0.248 50 V C 1.813 177.874 176.094 -0.054 0.000 1.051 50 V CA 4.203 66.491 62.300 -0.021 0.000 1.048 50 V CB -1.269 30.555 31.823 0.002 0.000 0.666 50 V HN 0.344 8.513 8.190 -0.035 0.000 0.456 51 T N 2.674 117.143 114.554 -0.142 0.000 2.777 51 T HA -0.228 nan 4.350 nan 0.000 0.266 51 T C 1.880 176.276 174.700 -0.506 0.000 1.040 51 T CA 5.270 67.148 62.100 -0.368 0.000 1.141 51 T CB -0.576 68.064 68.868 -0.381 0.000 0.868 51 T HN 0.024 8.193 8.240 -0.119 0.000 0.444 52 T N 5.002 119.405 114.554 -0.251 0.000 2.708 52 T HA -0.367 nan 4.350 nan 0.000 0.266 52 T C 1.477 176.168 174.700 -0.016 0.000 1.037 52 T CA 5.253 67.293 62.100 -0.100 0.000 1.146 52 T CB -0.687 68.159 68.868 -0.037 0.000 0.865 52 T HN 0.186 8.313 8.240 -0.187 0.000 0.435 53 N N 1.615 120.311 118.700 -0.007 0.000 2.069 53 N HA -0.409 nan 4.740 nan 0.000 0.191 53 N C 1.555 177.134 175.510 0.114 0.000 1.031 53 N CA 3.493 56.570 53.050 0.044 0.000 0.852 53 N CB 0.155 38.661 38.487 0.033 0.000 1.018 53 N HN -0.370 7.991 8.380 -0.032 0.000 0.423 54 H N 1.898 120.986 119.070 0.030 0.000 2.319 54 H HA -0.270 nan 4.556 nan 0.000 0.299 54 H C 2.415 177.903 175.328 0.266 0.000 1.092 54 H CA 3.835 59.959 56.048 0.127 0.000 1.302 54 H CB -0.018 29.803 29.762 0.099 0.000 1.373 54 H HN -0.150 8.198 8.280 0.113 0.000 0.497 55 F N -2.481 117.351 119.950 -0.198 0.000 2.146 55 F HA -0.191 nan 4.527 nan 0.000 0.298 55 F C 2.549 178.295 175.800 -0.091 0.000 1.096 55 F CA 1.752 59.555 58.000 -0.329 0.000 1.275 55 F CB -1.417 37.388 39.000 -0.324 0.000 1.008 55 F HN 0.205 8.489 8.300 -0.027 0.000 0.480 56 T N 2.374 117.034 114.554 0.177 0.000 2.746 56 T HA -0.374 nan 4.350 nan 0.000 0.267 56 T C 1.806 176.580 174.700 0.123 0.000 1.039 56 T CA 5.356 67.534 62.100 0.131 0.000 1.142 56 T CB -0.530 68.398 68.868 0.100 0.000 0.866 56 T HN 0.214 8.556 8.240 0.170 0.000 0.444 57 H N 2.218 121.284 119.070 -0.007 0.000 2.326 57 H HA -0.344 nan 4.556 nan 0.000 0.301 57 H C 1.638 176.913 175.328 -0.087 0.000 1.081 57 H CA 3.106 59.135 56.048 -0.032 0.000 1.334 57 H CB 0.416 30.178 29.762 0.000 0.000 1.385 57 H HN -0.181 8.212 8.280 0.188 0.000 0.504 58 E N -0.878 119.209 120.200 -0.188 0.000 2.110 58 E HA -0.394 nan 4.350 nan 0.000 0.193 58 E C 2.420 178.883 176.600 -0.229 0.000 0.988 58 E CA 3.326 59.552 56.400 -0.291 0.000 0.804 58 E CB 0.027 29.607 29.700 -0.201 0.000 0.745 58 E HN 0.113 8.374 8.360 -0.165 0.000 0.458 59 E N -0.828 119.327 120.200 -0.075 0.000 2.152 59 E HA -0.262 nan 4.350 nan 0.000 0.192 59 E C 2.307 178.874 176.600 -0.055 0.000 0.983 59 E CA 2.551 58.917 56.400 -0.056 0.000 0.818 59 E CB -0.234 29.493 29.700 0.044 0.000 0.758 59 E HN -0.201 8.160 8.360 0.002 0.000 0.467 60 A N -0.031 122.774 122.820 -0.024 0.000 1.902 60 A HA -0.244 nan 4.320 nan 0.000 0.217 60 A C 2.179 179.723 177.584 -0.067 0.000 1.181 60 A CA 3.197 55.229 52.037 -0.008 0.000 0.623 60 A CB -0.765 18.271 19.000 0.061 0.000 0.818 60 A HN 0.183 8.256 8.150 0.005 0.079 0.443 61 M N -1.960 117.541 119.600 -0.164 0.000 2.175 61 M HA -0.432 nan 4.480 nan 0.000 0.264 61 M C 2.436 178.571 176.300 -0.276 0.000 1.063 61 M CA 3.937 59.079 55.300 -0.263 0.000 1.119 61 M CB 0.067 32.389 32.600 -0.462 0.000 1.377 61 M HN -0.375 7.802 8.290 -0.189 0.000 0.415 62 M N -0.244 119.188 119.600 -0.279 0.000 2.132 62 M HA -0.459 nan 4.480 nan 0.000 0.263 62 M C 1.966 178.258 176.300 -0.012 0.000 1.065 62 M CA 4.271 59.469 55.300 -0.169 0.000 1.122 62 M CB -0.319 32.221 32.600 -0.101 0.000 1.365 62 M HN -0.096 8.017 8.290 -0.294 0.000 0.411 63 D N -0.398 119.989 120.400 -0.021 0.000 2.117 63 D HA -0.212 nan 4.640 nan 0.000 0.197 63 D C 2.749 179.049 176.300 -0.001 0.000 0.987 63 D CA 3.275 57.278 54.000 0.006 0.000 0.829 63 D CB -0.470 40.332 40.800 0.003 0.000 0.961 63 D HN -0.054 8.286 8.370 -0.049 0.000 0.460 64 A N -0.247 122.558 122.820 -0.025 0.000 1.972 64 A HA -0.136 nan 4.320 nan 0.000 0.219 64 A C 1.203 178.779 177.584 -0.014 0.000 1.169 64 A CA 2.693 54.718 52.037 -0.020 0.000 0.635 64 A CB -0.599 18.381 19.000 -0.033 0.000 0.810 64 A HN -0.014 8.109 8.150 -0.046 0.000 0.446 65 A N -4.647 118.160 122.820 -0.022 0.000 2.208 65 A HA -0.018 nan 4.320 nan 0.000 0.209 65 A C -0.406 177.211 177.584 0.055 0.000 1.161 65 A CA -0.216 51.824 52.037 0.004 0.000 0.782 65 A CB 0.240 19.225 19.000 -0.026 0.000 0.816 65 A HN -0.671 7.342 8.150 -0.047 0.108 0.477 66 K N -4.140 116.294 120.400 0.056 0.000 3.148 66 K HA -0.474 nan 4.320 nan 0.000 0.267 66 K C -0.485 176.176 176.600 0.103 0.000 0.996 66 K CA 0.706 57.030 56.287 0.063 0.000 0.737 66 K CB -2.705 29.817 32.500 0.037 0.000 1.308 66 K HN -0.411 7.650 8.250 0.036 0.210 0.470 67 Y N 0.972 121.264 120.300 -0.014 0.000 2.569 67 Y HA -0.170 nan 4.550 nan 0.000 0.332 67 Y C 0.519 176.430 175.900 0.019 0.000 1.120 67 Y CA 0.127 58.231 58.100 0.006 0.000 1.416 67 Y CB 0.832 39.288 38.460 -0.006 0.000 1.210 67 Y HN -0.203 8.197 8.280 0.218 0.010 0.528 68 S N 6.561 122.029 115.700 -0.387 0.000 2.561 68 S HA -0.188 nan 4.470 nan 0.000 0.225 68 S C 0.586 174.931 174.600 -0.425 0.000 0.977 68 S CA 1.799 59.813 58.200 -0.311 0.000 0.926 68 S CB -0.113 62.977 63.200 -0.183 0.000 0.769 68 S HN 0.256 8.365 8.310 -0.335 0.000 0.533 69 E N -0.338 119.338 120.200 -0.872 0.000 2.496 69 E HA 0.116 nan 4.350 nan 0.000 0.200 69 E C 0.019 176.544 176.600 -0.124 0.000 1.016 69 E CA -0.506 55.613 56.400 -0.469 0.000 0.962 69 E CB -0.424 29.012 29.700 -0.439 0.000 1.071 69 E HN -0.102 7.108 8.360 -1.840 0.046 0.457 70 V N 0.417 120.302 119.914 -0.048 0.000 2.626 70 V HA -0.244 nan 4.120 nan 0.000 0.252 70 V C 0.809 176.950 176.094 0.078 0.000 1.067 70 V CA 3.574 65.959 62.300 0.141 0.000 1.081 70 V CB -0.044 31.859 31.823 0.132 0.000 0.686 70 V HN -0.544 7.459 8.190 -0.182 0.079 0.468 71 V N -4.429 115.506 119.914 0.035 0.000 2.407 71 V HA 0.108 nan 4.120 nan 0.000 0.245 71 V C -0.864 175.262 176.094 0.053 0.000 1.041 71 V CA 4.513 66.835 62.300 0.037 0.000 1.040 71 V CB -3.063 28.773 31.823 0.021 0.000 0.671 71 V HN 0.239 8.430 8.190 0.001 0.000 0.455 72 P HA -0.215 nan 4.420 nan 0.000 0.218 72 P C 1.416 178.770 177.300 0.091 0.000 1.149 72 P CA 3.474 66.611 63.100 0.061 0.000 0.817 72 P CB -0.810 30.914 31.700 0.041 0.000 0.785 73 H N 0.471 119.538 119.070 -0.005 0.000 2.321 73 H HA -0.353 nan 4.556 nan 0.000 0.300 73 H C 2.266 177.437 175.328 -0.261 0.000 1.087 73 H CA 3.736 59.736 56.048 -0.080 0.000 1.319 73 H CB 0.446 30.204 29.762 -0.007 0.000 1.379 73 H HN -0.714 7.675 8.280 0.197 0.010 0.501 74 K N -1.445 118.951 120.400 -0.008 0.000 2.103 74 K HA -0.432 nan 4.320 nan 0.000 0.207 74 K C 2.248 178.881 176.600 0.056 0.000 1.048 74 K CA 3.501 59.776 56.287 -0.020 0.000 0.930 74 K CB -0.066 32.454 32.500 0.034 0.000 0.716 74 K HN 0.079 8.358 8.250 0.050 0.000 0.444 75 K N -0.235 120.208 120.400 0.071 0.000 2.057 75 K HA -0.222 nan 4.320 nan 0.000 0.206 75 K C 2.262 178.942 176.600 0.133 0.000 1.050 75 K CA 2.160 58.504 56.287 0.095 0.000 0.935 75 K CB -0.595 31.955 32.500 0.083 0.000 0.715 75 K HN -0.523 7.766 8.250 0.065 0.000 0.439 76 M N -0.727 118.961 119.600 0.146 0.000 2.082 76 M HA -0.532 nan 4.480 nan 0.000 0.258 76 M C 2.243 178.715 176.300 0.287 0.000 1.069 76 M CA 4.562 60.017 55.300 0.258 0.000 1.102 76 M CB -0.162 32.593 32.600 0.258 0.000 1.336 76 M HN -0.370 7.986 8.290 0.109 0.000 0.404 77 H N -1.278 117.784 119.070 -0.012 0.000 2.319 77 H HA -0.423 nan 4.556 nan 0.000 0.299 77 H C 2.162 177.528 175.328 0.063 0.000 1.092 77 H CA 2.906 58.764 56.048 -0.317 0.000 1.302 77 H CB -0.062 29.394 29.762 -0.509 0.000 1.373 77 H HN -0.143 8.177 8.280 0.065 0.000 0.497 78 K N -0.621 119.906 120.400 0.212 0.000 2.057 78 K HA -0.436 nan 4.320 nan 0.000 0.207 78 K C 2.298 178.977 176.600 0.131 0.000 1.049 78 K CA 3.362 59.749 56.287 0.166 0.000 0.931 78 K CB -0.187 32.386 32.500 0.122 0.000 0.714 78 K HN -0.007 8.357 8.250 0.190 0.000 0.440 79 D N -0.793 119.689 120.400 0.136 0.000 2.144 79 D HA -0.238 nan 4.640 nan 0.000 0.200 79 D C 2.426 178.769 176.300 0.072 0.000 0.978 79 D CA 3.318 57.381 54.000 0.106 0.000 0.833 79 D CB -0.389 40.499 40.800 0.147 0.000 0.961 79 D HN -0.160 8.305 8.370 0.159 0.000 0.470 80 F N 1.810 121.664 119.950 -0.161 0.000 2.163 80 F HA -0.198 nan 4.527 nan 0.000 0.297 80 F C 1.108 176.806 175.800 -0.170 0.000 1.094 80 F CA 3.077 60.840 58.000 -0.394 0.000 1.290 80 F CB 0.378 38.759 39.000 -1.032 0.000 1.017 80 F HN -0.443 7.965 8.300 0.180 0.000 0.483 81 L N -1.911 119.318 121.223 0.010 0.000 2.131 81 L HA -0.517 nan 4.340 nan 0.000 0.210 81 L C 2.114 178.899 176.870 -0.140 0.000 1.092 81 L CA 3.290 58.076 54.840 -0.090 0.000 0.759 81 L CB -0.582 41.530 42.059 0.088 0.000 0.903 81 L HN 0.177 8.551 8.230 0.239 0.000 0.435 82 E N -0.387 119.764 120.200 -0.081 0.000 2.077 82 E HA -0.391 nan 4.350 nan 0.000 0.193 82 E C 2.136 178.648 176.600 -0.146 0.000 0.989 82 E CA 3.214 59.565 56.400 -0.083 0.000 0.800 82 E CB -0.151 29.528 29.700 -0.035 0.000 0.746 82 E HN -0.116 8.219 8.360 -0.023 0.011 0.452 83 K N -0.670 119.608 120.400 -0.203 0.000 1.985 83 K HA -0.224 nan 4.320 nan 0.000 0.210 83 K C 2.954 179.362 176.600 -0.319 0.000 1.047 83 K CA 2.791 58.918 56.287 -0.267 0.000 0.932 83 K CB -0.083 32.234 32.500 -0.305 0.000 0.716 83 K HN -0.555 7.585 8.250 -0.184 0.000 0.439 84 I N -5.637 114.647 120.570 -0.476 0.000 2.546 84 I HA -0.060 nan 4.170 nan 0.000 0.255 84 I C 2.269 178.228 176.117 -0.264 0.000 1.163 84 I CA 2.737 63.787 61.300 -0.416 0.000 1.457 84 I CB -0.334 37.296 38.000 -0.618 0.000 1.092 84 I HN 0.076 7.896 8.210 -0.650 0.000 0.434 85 G N 0.527 109.190 108.800 -0.227 0.000 2.509 85 G HA2 -0.193 nan 3.960 nan 0.000 0.218 85 G HA3 -0.193 nan 3.960 nan 0.000 0.218 85 G C 0.358 175.185 174.900 -0.121 0.000 1.124 85 G CA 1.118 46.130 45.100 -0.147 0.000 0.776 85 G HN 0.373 8.399 8.290 -0.259 0.109 0.547 86 G N -0.469 108.252 108.800 -0.133 0.000 3.088 86 G HA2 0.144 nan 3.960 nan 0.000 0.217 86 G HA3 0.144 nan 3.960 nan 0.000 0.217 86 G C -0.268 174.570 174.900 -0.103 0.000 1.159 86 G CA -0.593 44.443 45.100 -0.106 0.000 0.760 86 G HN -0.401 7.623 8.290 -0.166 0.166 0.550 87 L N -0.824 120.327 121.223 -0.120 0.000 2.466 87 L HA 0.050 nan 4.340 nan 0.000 0.257 87 L C -0.404 176.417 176.870 -0.080 0.000 1.189 87 L CA 0.739 55.517 54.840 -0.103 0.000 0.813 87 L CB 0.718 42.707 42.059 -0.117 0.000 1.118 87 L HN -0.574 7.397 8.230 -0.144 0.172 0.471 88 S N 0.371 116.032 115.700 -0.065 0.000 2.541 88 S HA 0.103 nan 4.470 nan 0.000 0.280 88 S C -1.717 172.854 174.600 -0.047 0.000 1.112 88 S CA -1.572 56.596 58.200 -0.053 0.000 0.925 88 S CB 2.641 65.814 63.200 -0.045 0.000 1.067 88 S HN -0.252 8.020 8.310 -0.064 0.000 0.479 89 A N 1.816 124.610 122.820 -0.042 0.000 2.445 89 A HA 0.189 nan 4.320 nan 0.000 0.242 89 A C -1.063 176.502 177.584 -0.032 0.000 1.075 89 A CA -1.060 50.955 52.037 -0.037 0.000 0.777 89 A CB -0.628 18.352 19.000 -0.033 0.000 1.013 89 A HN 0.050 8.175 8.150 -0.042 0.000 0.493 90 P HA 0.119 nan 4.420 nan 0.000 0.280 90 P C -1.651 175.630 177.300 -0.032 0.000 1.244 90 P CA -0.656 62.426 63.100 -0.030 0.000 0.784 90 P CB 0.746 32.430 31.700 -0.027 0.000 0.913 91 V N 3.416 123.309 119.914 -0.035 0.000 2.521 91 V HA -0.135 nan 4.120 nan 0.000 0.286 91 V C 0.224 176.303 176.094 -0.026 0.000 1.034 91 V CA 0.720 62.999 62.300 -0.035 0.000 1.045 91 V CB -0.088 31.713 31.823 -0.037 0.000 0.974 91 V HN 0.306 8.837 8.190 -0.036 -0.362 0.480 92 D N 7.112 127.498 120.400 -0.023 0.000 2.361 92 D HA -0.059 nan 4.640 nan 0.000 0.239 92 D C 0.837 177.134 176.300 -0.005 0.000 1.200 92 D CA -0.857 53.134 54.000 -0.014 0.000 0.915 92 D CB 1.178 41.970 40.800 -0.014 0.000 1.170 92 D HN -0.240 8.113 8.370 -0.028 0.000 0.444 93 A N 0.617 123.436 122.820 -0.001 0.000 1.948 93 A HA -0.305 nan 4.320 nan 0.000 0.220 93 A C 2.131 179.729 177.584 0.024 0.000 1.177 93 A CA 3.537 55.578 52.037 0.007 0.000 0.636 93 A CB -0.343 18.661 19.000 0.007 0.000 0.815 93 A HN 0.362 8.510 8.150 -0.004 0.000 0.449 94 K N -1.913 118.505 120.400 0.030 0.000 2.057 94 K HA -0.237 nan 4.320 nan 0.000 0.206 94 K C 2.425 179.080 176.600 0.091 0.000 1.050 94 K CA 3.009 59.330 56.287 0.055 0.000 0.935 94 K CB -0.260 32.263 32.500 0.039 0.000 0.715 94 K HN 0.035 8.344 8.250 0.018 -0.048 0.439 95 N N -0.533 118.202 118.700 0.058 0.000 2.354 95 N HA -0.089 nan 4.740 nan 0.000 0.179 95 N C 2.400 177.979 175.510 0.115 0.000 1.021 95 N CA 2.781 55.879 53.050 0.080 0.000 0.887 95 N CB 0.263 38.747 38.487 -0.006 0.000 0.974 95 N HN -0.281 8.402 8.380 0.026 -0.288 0.437 96 V N 1.715 121.661 119.914 0.053 0.000 2.307 96 V HA -0.424 nan 4.120 nan 0.000 0.245 96 V C 1.581 177.688 176.094 0.021 0.000 1.045 96 V CA 4.624 66.934 62.300 0.016 0.000 1.024 96 V CB -0.709 31.101 31.823 -0.021 0.000 0.651 96 V HN 0.113 8.323 8.190 0.033 0.000 0.449 97 D N 0.023 120.452 120.400 0.048 0.000 2.117 97 D HA -0.288 nan 4.640 nan 0.000 0.197 97 D C 1.901 178.259 176.300 0.096 0.000 0.987 97 D CA 3.296 57.324 54.000 0.047 0.000 0.829 97 D CB -0.395 40.444 40.800 0.064 0.000 0.961 97 D HN -0.290 8.112 8.370 0.054 0.000 0.460 98 Y N 1.143 121.486 120.300 0.072 0.000 2.069 98 Y HA -0.540 nan 4.550 nan 0.000 0.278 98 Y C 1.946 177.979 175.900 0.221 0.000 1.175 98 Y CA 4.241 62.426 58.100 0.142 0.000 1.134 98 Y CB -0.013 38.521 38.460 0.124 0.000 0.965 98 Y HN -0.046 8.396 8.280 0.272 0.000 0.498 99 C N -2.046 117.433 119.300 0.298 0.000 2.429 99 C HA -0.464 nan 4.460 nan 0.000 0.277 99 C C 2.101 177.149 174.990 0.097 0.000 1.262 99 C CA 4.165 63.375 59.018 0.320 0.000 1.733 99 C CB -1.765 26.122 27.740 0.246 0.000 2.010 99 C HN -0.113 8.303 8.230 0.311 0.000 0.483 100 K N -0.335 120.011 120.400 -0.091 0.000 2.026 100 K HA -0.409 nan 4.320 nan 0.000 0.208 100 K C 2.329 178.939 176.600 0.018 0.000 1.048 100 K CA 3.684 59.806 56.287 -0.276 0.000 0.929 100 K CB -0.307 31.946 32.500 -0.412 0.000 0.713 100 K HN -0.041 8.169 8.250 -0.067 0.000 0.439 101 E N -0.178 120.026 120.200 0.007 0.000 2.047 101 E HA -0.262 nan 4.350 nan 0.000 0.191 101 E C 1.764 178.333 176.600 -0.051 0.000 0.987 101 E CA 2.823 59.229 56.400 0.010 0.000 0.799 101 E CB -0.520 29.166 29.700 -0.024 0.000 0.752 101 E HN -0.149 8.201 8.360 -0.017 0.000 0.449 102 W N -0.075 121.043 121.300 -0.304 0.000 2.355 102 W HA -0.390 nan 4.660 nan 0.000 0.309 102 W C 1.928 178.254 176.519 -0.322 0.000 1.206 102 W CA 4.335 61.439 57.345 -0.403 0.000 1.284 102 W CB 0.236 29.302 29.460 -0.656 0.000 1.145 102 W HN 0.164 8.314 8.180 -0.049 0.000 0.502 103 N N -1.154 117.547 118.700 0.002 0.000 2.069 103 N HA -0.387 nan 4.740 nan 0.000 0.191 103 N C 2.170 177.530 175.510 -0.250 0.000 1.031 103 N CA 3.580 56.565 53.050 -0.109 0.000 0.852 103 N CB -0.408 38.012 38.487 -0.112 0.000 1.018 103 N HN -0.222 8.221 8.380 0.106 0.000 0.423 104 V N 0.249 120.084 119.914 -0.132 0.000 2.287 104 V HA -0.501 nan 4.120 nan 0.000 0.248 104 V C 1.785 177.800 176.094 -0.132 0.000 1.053 104 V CA 4.602 66.919 62.300 0.029 0.000 1.027 104 V CB -0.817 31.142 31.823 0.227 0.000 0.646 104 V HN -0.457 7.713 8.190 -0.034 0.000 0.447 105 N N -1.378 117.222 118.700 -0.166 0.000 2.244 105 N HA -0.356 nan 4.740 nan 0.000 0.183 105 N C 1.975 177.204 175.510 -0.470 0.000 1.016 105 N CA 3.388 56.331 53.050 -0.180 0.000 0.866 105 N CB 0.212 38.640 38.487 -0.098 0.000 0.980 105 N HN -0.061 8.234 8.380 -0.142 0.000 0.430 106 H N 1.956 120.563 119.070 -0.773 0.000 2.326 106 H HA -0.134 nan 4.556 nan 0.000 0.301 106 H C 2.319 177.291 175.328 -0.592 0.000 1.081 106 H CA 3.767 59.285 56.048 -0.883 0.000 1.334 106 H CB 0.300 29.182 29.762 -1.468 0.000 1.385 106 H HN -0.047 7.824 8.280 -0.652 0.018 0.504 107 I N -0.266 119.961 120.570 -0.572 0.000 2.127 107 I HA -0.654 nan 4.170 nan 0.000 0.241 107 I C 1.771 177.309 176.117 -0.965 0.000 1.075 107 I CA 4.438 65.409 61.300 -0.548 0.000 1.334 107 I CB -0.027 37.800 38.000 -0.289 0.000 1.040 107 I HN -0.114 7.845 8.210 -0.419 0.000 0.405 108 K N -3.033 116.571 120.400 -1.327 0.000 2.217 108 K HA -0.242 nan 4.320 nan 0.000 0.202 108 K C 1.551 177.286 176.600 -1.443 0.000 1.051 108 K CA 2.634 57.657 56.287 -2.106 0.000 0.952 108 K CB 0.029 30.956 32.500 -2.621 0.000 0.736 108 K HN -0.259 7.378 8.250 -1.022 0.000 0.453 109 G N -3.092 105.111 108.800 -0.994 0.000 2.656 109 G HA2 0.203 nan 3.960 nan 0.000 0.211 109 G HA3 0.203 nan 3.960 nan 0.000 0.211 109 G C -0.511 174.210 174.900 -0.298 0.000 1.137 109 G CA 0.602 45.503 45.100 -0.332 0.000 0.802 109 G HN -0.325 7.286 8.290 -0.967 0.098 0.527 110 T N 0.728 114.974 114.554 -0.515 0.000 3.125 110 T HA 0.303 nan 4.350 nan 0.000 0.252 110 T C 2.113 176.528 174.700 -0.475 0.000 0.981 110 T CA 2.193 63.988 62.100 -0.508 0.000 1.069 110 T CB 1.142 69.555 68.868 -0.757 0.000 1.091 110 T HN -0.402 7.315 8.240 -0.696 0.105 0.460 111 D N 3.700 123.755 120.400 -0.574 0.000 2.178 111 D HA -0.180 nan 4.640 nan 0.000 0.201 111 D C 2.165 178.119 176.300 -0.576 0.000 0.980 111 D CA 3.034 56.760 54.000 -0.456 0.000 0.842 111 D CB -0.586 40.138 40.800 -0.128 0.000 0.948 111 D HN 0.069 7.953 8.370 -0.811 0.000 0.472 112 F N -1.425 118.226 119.950 -0.499 0.000 2.408 112 F HA -0.230 nan 4.527 nan 0.000 0.300 112 F C 1.722 177.396 175.800 -0.210 0.000 1.090 112 F CA 0.854 58.653 58.000 -0.334 0.000 1.427 112 F CB -0.846 37.995 39.000 -0.265 0.000 1.070 112 F HN -0.204 7.978 8.300 -0.169 0.016 0.549 113 K N -0.755 119.649 120.400 0.007 0.000 2.280 113 K HA -0.292 nan 4.320 nan 0.000 0.202 113 K C 2.263 179.000 176.600 0.228 0.000 1.047 113 K CA 2.679 59.045 56.287 0.133 0.000 0.942 113 K CB -0.231 32.390 32.500 0.201 0.000 0.739 113 K HN -0.417 7.653 8.250 -0.056 0.146 0.457 114 Y N -4.490 115.875 120.300 0.107 0.000 2.468 114 Y HA 0.128 nan 4.550 nan 0.000 0.268 114 Y C -1.160 174.774 175.900 0.056 0.000 1.177 114 Y CA -3.915 54.103 58.100 -0.137 0.000 1.265 114 Y CB -1.282 36.822 38.460 -0.594 0.000 1.103 114 Y HN -0.404 7.556 8.280 -0.309 0.134 0.522 115 K N 3.107 123.641 120.400 0.224 0.000 2.453 115 K HA -0.346 nan 4.320 nan 0.000 0.280 115 K C 0.490 177.213 176.600 0.205 0.000 1.045 115 K CA 1.873 58.304 56.287 0.239 0.000 1.059 115 K CB -0.671 31.833 32.500 0.005 0.000 0.901 115 K HN -0.589 7.529 8.250 0.057 0.166 0.475 116 G N 3.312 112.268 108.800 0.260 0.000 2.162 116 G HA2 -0.276 nan 3.960 nan 0.000 0.260 116 G HA3 -0.276 nan 3.960 nan 0.000 0.260 116 G C 0.287 175.317 174.900 0.217 0.000 0.976 116 G CA 1.018 46.221 45.100 0.173 0.000 0.655 116 G HN 0.129 8.640 8.290 0.367 0.000 0.533 117 K N -2.080 118.472 120.400 0.254 0.000 2.374 117 K HA 0.221 nan 4.320 nan 0.000 0.202 117 K C -0.346 176.280 176.600 0.044 0.000 1.040 117 K CA -0.667 55.716 56.287 0.160 0.000 1.085 117 K CB 1.054 33.680 32.500 0.210 0.000 0.873 117 K HN 0.122 8.444 8.250 0.341 0.132 0.539 118 L N 0.000 121.209 121.223 -0.023 0.000 2.949 118 L HA 0.000 nan 4.340 nan 0.000 0.249 118 L CA 0.000 54.658 54.840 -0.302 0.000 0.813 118 L CB 0.000 41.495 42.059 -0.940 0.000 0.961 118 L HN 0.000 8.363 8.230 0.221 0.000 0.502