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 2vvy_1_A DATA FIRST_RESID 8 DATA SEQUENCE HVFSPQHcGC DRLTSIDDVR QCLTEYIYWS SYAYRNRQcA GQLYSTLLSF DATA SEQUENCE RDDAELVFID IRELVKNXPW DDVKDCAEII RCYIPDEQKT IREISAIIGL DATA SEQUENCE CAYAATYWGG EDHPTSNSLN ALFVXLEXLN YVDYNIIFRR XN 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.388 175.328 0.100 0.000 0.993 8 H CA 0.000 56.086 56.048 0.063 0.000 1.023 8 H CB 0.000 29.799 29.762 0.062 0.000 1.292 9 V N 2.721 122.749 119.914 0.190 0.000 3.012 9 V HA 0.260 4.380 4.120 0.000 0.000 0.307 9 V C -0.472 175.761 176.094 0.231 0.000 1.166 9 V CA -1.099 61.328 62.300 0.212 0.000 0.974 9 V CB 2.527 34.424 31.823 0.125 0.000 1.040 9 V HN 0.698 nan 8.190 nan 0.000 0.428 10 F N 3.184 123.240 119.950 0.176 0.000 2.623 10 F HA 0.167 4.694 4.527 0.000 0.000 0.386 10 F C 0.701 176.616 175.800 0.191 0.000 1.068 10 F CA 1.019 59.148 58.000 0.214 0.000 1.265 10 F CB 0.601 39.817 39.000 0.360 0.000 1.026 10 F HN 0.458 nan 8.300 nan 0.000 0.568 11 S N 8.200 123.497 115.700 -0.673 0.000 2.601 11 S HA 0.525 4.995 4.470 0.000 0.000 0.312 11 S C -2.612 171.431 174.600 -0.929 0.000 1.107 11 S CA -1.621 56.215 58.200 -0.608 0.000 1.129 11 S CB 0.320 63.347 63.200 -0.287 0.000 0.982 11 S HN 0.455 nan 8.310 nan 0.000 0.469 12 P HA 0.205 nan 4.420 nan 0.000 0.266 12 P C 1.027 178.142 177.300 -0.309 0.000 1.195 12 P CA 0.193 63.018 63.100 -0.459 0.000 0.768 12 P CB 0.456 32.065 31.700 -0.152 0.000 0.838 13 Q N 1.553 121.231 119.800 -0.203 0.000 2.135 13 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 13 Q C 1.182 176.922 176.000 -0.434 0.000 0.981 13 Q CA 2.096 57.693 55.803 -0.344 0.000 0.856 13 Q CB -1.608 26.864 28.738 -0.443 0.000 0.902 13 Q HN 0.736 nan 8.270 nan 0.000 0.425 14 H N -2.175 116.863 119.070 -0.053 0.000 2.520 14 H HA 0.271 4.827 4.556 -0.000 0.000 0.284 14 H C 1.946 177.166 175.328 -0.181 0.000 1.037 14 H CA -0.126 55.897 56.048 -0.041 0.000 1.168 14 H CB -0.210 29.595 29.762 0.072 0.000 1.497 14 H HN 0.612 nan 8.280 nan 0.000 0.547 15 c N 0.491 118.892 118.600 -0.331 0.000 2.363 15 c HA -0.191 4.379 4.570 0.000 0.000 0.274 15 c C 2.950 176.730 174.090 -0.517 0.000 1.183 15 c CA 1.997 57.883 56.329 -0.739 0.000 1.771 15 c CB -1.064 41.084 42.510 -0.604 0.000 2.059 15 c HN 0.785 nan 8.230 nan 0.000 0.455 16 G N -1.348 107.282 108.800 -0.283 0.000 2.623 16 G HA2 0.047 4.007 3.960 0.000 0.000 0.214 16 G HA3 0.047 4.007 3.960 0.000 0.000 0.214 16 G C 0.635 175.472 174.900 -0.105 0.000 1.138 16 G CA 0.643 45.634 45.100 -0.182 0.000 0.794 16 G HN 0.646 nan 8.290 nan 0.000 0.535 17 C N 1.103 120.367 119.300 -0.061 0.000 2.665 17 C HA 0.155 4.615 4.460 0.000 0.000 0.416 17 C C 1.276 176.268 174.990 0.004 0.000 1.305 17 C CA -0.003 59.020 59.018 0.007 0.000 1.903 17 C CB 0.782 28.581 27.740 0.098 0.000 2.704 17 C HN 0.431 nan 8.230 nan 0.000 0.629 18 D N 0.329 120.730 120.400 0.001 0.000 2.389 18 D HA 0.167 4.807 4.640 0.000 0.000 0.206 18 D C 0.781 177.072 176.300 -0.013 0.000 1.055 18 D CA 0.685 54.678 54.000 -0.011 0.000 0.856 18 D CB 0.312 41.102 40.800 -0.017 0.000 0.957 18 D HN 0.557 nan 8.370 nan 0.000 0.509 19 R N -0.888 119.615 120.500 0.006 0.000 2.728 19 R HA 0.478 4.818 4.340 0.000 0.000 0.274 19 R C -1.246 175.079 176.300 0.042 0.000 1.030 19 R CA -0.721 55.377 56.100 -0.003 0.000 0.876 19 R CB 1.548 31.840 30.300 -0.013 0.000 1.259 19 R HN -0.141 nan 8.270 nan 0.000 0.468 20 L N 0.275 121.529 121.223 0.051 0.000 2.334 20 L HA 0.439 4.779 4.340 0.000 0.000 0.275 20 L C 0.692 177.685 176.870 0.205 0.000 1.036 20 L CA -0.381 54.542 54.840 0.138 0.000 0.807 20 L CB 2.043 44.227 42.059 0.207 0.000 1.231 20 L HN 0.768 nan 8.230 nan 0.000 0.438 21 T N -0.434 114.237 114.554 0.195 0.000 2.904 21 T HA -0.029 4.321 4.350 0.000 0.000 0.243 21 T C 0.745 175.569 174.700 0.206 0.000 1.024 21 T CA 0.405 62.611 62.100 0.177 0.000 1.158 21 T CB 0.223 69.160 68.868 0.114 0.000 0.867 21 T HN 0.507 nan 8.240 nan 0.000 0.429 22 S N -0.005 115.761 115.700 0.109 0.000 2.617 22 S HA 0.430 4.900 4.470 0.000 0.000 0.283 22 S C 0.880 175.325 174.600 -0.258 0.000 1.189 22 S CA -0.693 57.487 58.200 -0.033 0.000 1.036 22 S CB 0.757 63.940 63.200 -0.028 0.000 1.014 22 S HN 0.367 nan 8.310 nan 0.000 0.522 23 I N 1.981 122.194 120.570 -0.595 0.000 3.291 23 I HA -0.022 4.148 4.170 0.000 0.000 0.279 23 I C 0.575 176.475 176.117 -0.362 0.000 1.294 23 I CA 0.901 61.662 61.300 -0.899 0.000 1.428 23 I CB -0.003 37.473 38.000 -0.872 0.000 1.070 23 I HN 0.610 nan 8.210 nan 0.000 0.478 24 D N 0.789 121.062 120.400 -0.211 0.000 2.277 24 D HA -0.111 4.529 4.640 0.000 0.000 0.208 24 D C 1.307 177.558 176.300 -0.082 0.000 0.962 24 D CA 0.765 54.694 54.000 -0.118 0.000 0.865 24 D CB -0.131 40.628 40.800 -0.069 0.000 0.939 24 D HN 0.374 nan 8.370 nan 0.000 0.510 25 D N 0.029 120.392 120.400 -0.063 0.000 2.355 25 D HA -0.025 4.615 4.640 0.000 0.000 0.218 25 D C 2.101 178.351 176.300 -0.084 0.000 1.004 25 D CA 0.082 54.069 54.000 -0.022 0.000 0.880 25 D CB 0.516 41.328 40.800 0.020 0.000 0.911 25 D HN 0.065 nan 8.370 nan 0.000 0.528 26 V N 0.833 120.701 119.914 -0.077 0.000 2.358 26 V HA -0.204 3.916 4.120 0.000 0.000 0.246 26 V C 2.553 178.625 176.094 -0.036 0.000 1.047 26 V CA 1.477 63.777 62.300 -0.000 0.000 1.035 26 V CB -0.372 31.510 31.823 0.097 0.000 0.658 26 V HN 0.138 nan 8.190 nan 0.000 0.452 27 R N -0.167 120.201 120.500 -0.221 0.000 2.073 27 R HA -0.159 4.181 4.340 0.000 0.000 0.229 27 R C 2.450 178.736 176.300 -0.023 0.000 1.120 27 R CA 1.574 57.510 56.100 -0.274 0.000 0.967 27 R CB -0.305 29.694 30.300 -0.502 0.000 0.862 27 R HN 0.578 nan 8.270 nan 0.000 0.436 28 Q N 0.199 120.007 119.800 0.014 0.000 2.124 28 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 28 Q C 2.175 178.289 176.000 0.190 0.000 0.977 28 Q CA 1.834 57.710 55.803 0.121 0.000 0.850 28 Q CB -0.223 28.615 28.738 0.166 0.000 0.901 28 Q HN 0.506 nan 8.270 nan 0.000 0.429 29 C N 0.102 119.467 119.300 0.109 0.000 2.462 29 C HA -0.071 4.389 4.460 0.000 0.000 0.278 29 C C 2.651 177.760 174.990 0.199 0.000 1.253 29 C CA 0.573 59.655 59.018 0.106 0.000 1.713 29 C CB -1.145 26.490 27.740 -0.175 0.000 2.049 29 C HN 0.609 nan 8.230 nan 0.000 0.477 30 L N 0.410 121.748 121.223 0.191 0.000 2.046 30 L HA -0.130 4.210 4.340 0.000 0.000 0.208 30 L C 2.813 179.867 176.870 0.306 0.000 1.077 30 L CA 2.104 57.113 54.840 0.281 0.000 0.747 30 L CB -1.242 41.008 42.059 0.319 0.000 0.896 30 L HN 0.395 nan 8.230 nan 0.000 0.432 31 T N -0.491 114.212 114.554 0.248 0.000 2.652 31 T HA -0.228 4.122 4.350 0.000 0.000 0.267 31 T C 1.763 176.627 174.700 0.274 0.000 1.039 31 T CA 1.644 63.874 62.100 0.217 0.000 1.153 31 T CB -0.169 68.799 68.868 0.165 0.000 0.863 31 T HN 0.386 nan 8.240 nan 0.000 0.428 32 E N -0.414 119.997 120.200 0.352 0.000 2.204 32 E HA -0.114 4.236 4.350 0.000 0.000 0.194 32 E C 1.902 178.880 176.600 0.630 0.000 0.989 32 E CA 0.680 57.394 56.400 0.524 0.000 0.824 32 E CB -0.179 29.891 29.700 0.616 0.000 0.756 32 E HN 0.554 nan 8.360 nan 0.000 0.477 33 Y N 1.616 122.131 120.300 0.357 0.000 2.114 33 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 33 Y C 1.904 178.026 175.900 0.370 0.000 1.143 33 Y CA 1.327 59.594 58.100 0.279 0.000 1.135 33 Y CB -0.213 38.208 38.460 -0.066 0.000 0.980 33 Y HN -0.046 nan 8.280 nan 0.000 0.499 34 I N -0.306 120.279 120.570 0.024 0.000 2.286 34 I HA -0.301 3.869 4.170 0.000 0.000 0.248 34 I C 2.316 178.434 176.117 0.003 0.000 1.115 34 I CA 1.635 62.865 61.300 -0.116 0.000 1.392 34 I CB -1.656 36.339 38.000 -0.009 0.000 1.065 34 I HN 0.353 nan 8.210 nan 0.000 0.418 35 Y N 0.538 120.864 120.300 0.043 0.000 2.163 35 Y HA -0.289 4.261 4.550 0.000 0.000 0.288 35 Y C 2.677 178.643 175.900 0.109 0.000 1.136 35 Y CA 1.601 59.714 58.100 0.022 0.000 1.147 35 Y CB -0.713 37.705 38.460 -0.069 0.000 0.987 35 Y HN 0.205 nan 8.280 nan 0.000 0.509 36 W N 1.115 122.456 121.300 0.070 0.000 2.350 36 W HA -0.188 4.472 4.660 -0.000 0.000 0.289 36 W C 2.077 178.569 176.519 -0.046 0.000 1.215 36 W CA 2.209 59.592 57.345 0.064 0.000 1.236 36 W CB -0.461 29.225 29.460 0.377 0.000 1.130 36 W HN -0.001 nan 8.180 nan 0.000 0.541 37 S N 0.145 115.782 115.700 -0.105 0.000 2.537 37 S HA -0.156 4.314 4.470 0.000 0.000 0.240 37 S C 1.813 176.246 174.600 -0.278 0.000 0.981 37 S CA 1.182 59.144 58.200 -0.396 0.000 0.948 37 S CB -0.382 62.562 63.200 -0.427 0.000 0.759 37 S HN 0.283 nan 8.310 nan 0.000 0.531 38 S N 0.540 116.105 115.700 -0.224 0.000 2.357 38 S HA -0.034 4.436 4.470 0.000 0.000 0.221 38 S C 1.423 176.083 174.600 0.101 0.000 1.031 38 S CA 1.449 59.597 58.200 -0.086 0.000 0.982 38 S CB -0.107 63.032 63.200 -0.103 0.000 0.853 38 S HN 0.933 nan 8.310 nan 0.000 0.458 39 Y N -3.496 116.656 120.300 -0.246 0.000 2.592 39 Y HA 0.537 5.087 4.550 -0.000 0.000 0.309 39 Y C 1.378 176.918 175.900 -0.601 0.000 0.928 39 Y CA -0.163 57.666 58.100 -0.451 0.000 0.941 39 Y CB -0.419 37.840 38.460 -0.334 0.000 1.422 39 Y HN 0.021 nan 8.280 nan 0.000 0.579 40 A N 1.427 123.423 122.820 -1.373 0.000 2.121 40 A HA -0.065 4.255 4.320 0.000 0.000 0.218 40 A C 1.763 178.889 177.584 -0.763 0.000 1.154 40 A CA 1.593 53.070 52.037 -0.934 0.000 0.679 40 A CB -1.376 17.289 19.000 -0.558 0.000 0.795 40 A HN 0.856 nan 8.150 nan 0.000 0.458 41 Y N 0.359 119.965 120.300 -1.157 0.000 2.352 41 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 41 Y C 1.976 177.636 175.900 -0.399 0.000 1.136 41 Y CA 1.001 58.371 58.100 -1.218 0.000 1.227 41 Y CB -0.377 37.110 38.460 -1.622 0.000 0.991 41 Y HN 0.357 nan 8.280 nan 0.000 0.545 42 R N 0.108 120.040 120.500 -0.946 0.000 2.310 42 R HA 0.167 4.507 4.340 0.000 0.000 0.202 42 R C 0.227 176.371 176.300 -0.259 0.000 0.933 42 R CA 0.659 56.444 56.100 -0.525 0.000 1.054 42 R CB -0.280 29.608 30.300 -0.685 0.000 0.985 42 R HN 0.360 nan 8.270 nan 0.000 0.489 43 N N 0.756 119.321 118.700 -0.226 0.000 2.317 43 N HA 0.027 4.767 4.740 0.000 0.000 0.199 43 N C -0.158 175.339 175.510 -0.021 0.000 1.145 43 N CA 0.067 53.059 53.050 -0.098 0.000 0.882 43 N CB 0.892 39.333 38.487 -0.078 0.000 1.113 43 N HN 0.116 nan 8.380 nan 0.000 0.486 44 R N 1.209 121.731 120.500 0.037 0.000 2.502 44 R HA 0.258 4.599 4.340 0.000 0.000 0.300 44 R C -0.920 175.554 176.300 0.290 0.000 0.984 44 R CA -0.314 55.866 56.100 0.133 0.000 0.882 44 R CB 1.488 31.878 30.300 0.151 0.000 1.180 44 R HN -0.058 nan 8.270 nan 0.000 0.444 45 Q N 2.077 121.986 119.800 0.181 0.000 2.180 45 Q HA 0.424 4.764 4.340 0.000 0.000 0.241 45 Q C -0.843 175.184 176.000 0.044 0.000 0.970 45 Q CA -0.641 55.295 55.803 0.221 0.000 0.919 45 Q CB 2.259 31.078 28.738 0.136 0.000 1.222 45 Q HN 0.636 nan 8.270 nan 0.000 0.482 46 c N 1.038 119.621 118.600 -0.029 0.000 2.654 46 c HA 0.434 5.004 4.570 0.000 0.000 0.315 46 c C 0.942 174.940 174.090 -0.153 0.000 1.054 46 c CA -0.525 55.617 56.329 -0.312 0.000 1.419 46 c CB 0.178 42.116 42.510 -0.953 0.000 1.889 46 c HN 0.935 nan 8.230 nan 0.000 0.447 47 A N 1.817 124.571 122.820 -0.110 0.000 2.178 47 A HA 0.432 4.752 4.320 0.000 0.000 0.211 47 A C 1.348 178.902 177.584 -0.051 0.000 1.157 47 A CA 0.744 52.752 52.037 -0.049 0.000 0.780 47 A CB -0.355 18.623 19.000 -0.036 0.000 0.828 47 A HN 0.989 nan 8.150 nan 0.000 0.476 48 G N -0.925 107.823 108.800 -0.087 0.000 2.670 48 G HA2 0.107 4.067 3.960 0.000 0.000 0.233 48 G HA3 0.107 4.067 3.960 0.000 0.000 0.233 48 G C 0.495 175.380 174.900 -0.025 0.000 1.251 48 G CA -0.028 45.038 45.100 -0.056 0.000 0.849 48 G HN 0.541 nan 8.290 nan 0.000 0.588 49 Q N 0.033 119.817 119.800 -0.027 0.000 2.297 49 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 49 Q C 2.465 178.431 176.000 -0.056 0.000 0.962 49 Q CA 0.410 56.191 55.803 -0.037 0.000 0.879 49 Q CB -0.123 28.593 28.738 -0.037 0.000 0.947 49 Q HN 0.502 nan 8.270 nan 0.000 0.462 50 L N -0.581 120.622 121.223 -0.033 0.000 1.994 50 L HA -0.180 4.160 4.340 0.000 0.000 0.208 50 L C 1.738 178.532 176.870 -0.126 0.000 1.071 50 L CA 1.855 56.661 54.840 -0.057 0.000 0.745 50 L CB -0.523 41.551 42.059 0.025 0.000 0.892 50 L HN 0.125 nan 8.230 nan 0.000 0.431 51 Y N -0.863 119.281 120.300 -0.260 0.000 2.439 51 Y HA -0.123 4.427 4.550 0.000 0.000 0.292 51 Y C 2.967 178.708 175.900 -0.264 0.000 1.130 51 Y CA 1.220 59.123 58.100 -0.328 0.000 1.254 51 Y CB -0.662 37.610 38.460 -0.313 0.000 1.000 51 Y HN 0.374 nan 8.280 nan 0.000 0.554 52 S N -1.029 114.631 115.700 -0.068 0.000 2.355 52 S HA -0.188 4.282 4.470 0.000 0.000 0.222 52 S C 2.150 176.635 174.600 -0.191 0.000 1.031 52 S CA 2.061 60.210 58.200 -0.085 0.000 0.993 52 S CB -0.562 62.608 63.200 -0.051 0.000 0.859 52 S HN 0.456 nan 8.310 nan 0.000 0.453 53 T N 3.072 117.471 114.554 -0.259 0.000 2.674 53 T HA -0.006 4.344 4.350 0.000 0.000 0.265 53 T C 1.771 175.978 174.700 -0.821 0.000 1.039 53 T CA 1.654 63.525 62.100 -0.383 0.000 1.150 53 T CB -0.568 68.114 68.868 -0.311 0.000 0.864 53 T HN 0.332 nan 8.240 nan 0.000 0.427 54 L N 0.473 121.113 121.223 -0.972 0.000 1.990 54 L HA -0.133 4.207 4.340 0.000 0.000 0.213 54 L C 2.536 178.916 176.870 -0.817 0.000 1.072 54 L CA 1.391 55.423 54.840 -1.348 0.000 0.755 54 L CB -0.700 40.442 42.059 -1.528 0.000 0.889 54 L HN 0.264 nan 8.230 nan 0.000 0.432 55 L N -0.320 120.648 121.223 -0.425 0.000 2.127 55 L HA -0.193 4.147 4.340 0.000 0.000 0.211 55 L C 2.747 179.598 176.870 -0.031 0.000 1.089 55 L CA 1.405 56.211 54.840 -0.056 0.000 0.757 55 L CB -0.586 41.501 42.059 0.045 0.000 0.899 55 L HN 0.408 nan 8.230 nan 0.000 0.434 56 S N -0.686 114.936 115.700 -0.130 0.000 2.555 56 S HA -0.092 4.378 4.470 0.000 0.000 0.230 56 S C 1.676 176.375 174.600 0.165 0.000 0.978 56 S CA 0.327 58.526 58.200 -0.002 0.000 0.934 56 S CB -0.460 62.727 63.200 -0.022 0.000 0.766 56 S HN 0.268 nan 8.310 nan 0.000 0.533 57 F N 2.441 122.406 119.950 0.024 0.000 2.546 57 F HA 0.249 4.776 4.527 0.000 0.000 0.298 57 F C 2.345 178.184 175.800 0.065 0.000 1.120 57 F CA -0.158 57.865 58.000 0.039 0.000 1.456 57 F CB -0.938 38.093 39.000 0.053 0.000 1.088 57 F HN 0.349 nan 8.300 nan 0.000 0.572 58 R N 0.682 121.331 120.500 0.248 0.000 2.127 58 R HA -0.159 4.181 4.340 0.000 0.000 0.238 58 R C 1.595 177.958 176.300 0.106 0.000 1.134 58 R CA 1.788 57.985 56.100 0.163 0.000 0.975 58 R CB -0.229 30.152 30.300 0.136 0.000 0.865 58 R HN 0.088 nan 8.270 nan 0.000 0.447 59 D N 0.691 121.157 120.400 0.109 0.000 2.144 59 D HA -0.135 4.505 4.640 0.000 0.000 0.200 59 D C 1.258 177.587 176.300 0.048 0.000 0.978 59 D CA 1.155 55.195 54.000 0.067 0.000 0.833 59 D CB -0.251 40.589 40.800 0.066 0.000 0.961 59 D HN 0.341 nan 8.370 nan 0.000 0.470 60 D N 0.789 121.230 120.400 0.068 0.000 2.178 60 D HA -0.067 4.573 4.640 0.000 0.000 0.202 60 D C 1.995 178.282 176.300 -0.022 0.000 0.974 60 D CA 0.787 54.787 54.000 -0.001 0.000 0.841 60 D CB 0.013 40.787 40.800 -0.044 0.000 0.953 60 D HN 0.110 nan 8.370 nan 0.000 0.478 61 A N 1.778 124.635 122.820 0.061 0.000 1.858 61 A HA -0.182 4.138 4.320 0.000 0.000 0.216 61 A C 2.086 179.722 177.584 0.087 0.000 1.190 61 A CA 1.154 53.275 52.037 0.140 0.000 0.617 61 A CB -0.346 18.782 19.000 0.213 0.000 0.827 61 A HN 0.028 nan 8.150 nan 0.000 0.443 62 E N -0.287 119.933 120.200 0.035 0.000 2.160 62 E HA -0.187 4.163 4.350 0.000 0.000 0.195 62 E C 1.984 178.573 176.600 -0.018 0.000 0.991 62 E CA 1.003 57.405 56.400 0.003 0.000 0.810 62 E CB -0.393 29.299 29.700 -0.013 0.000 0.742 62 E HN 0.667 nan 8.360 nan 0.000 0.466 63 L N 0.360 121.558 121.223 -0.041 0.000 2.156 63 L HA -0.122 4.218 4.340 0.000 0.000 0.208 63 L C 2.180 178.982 176.870 -0.113 0.000 1.095 63 L CA 0.693 55.496 54.840 -0.061 0.000 0.770 63 L CB 0.168 42.193 42.059 -0.058 0.000 0.914 63 L HN -0.050 nan 8.230 nan 0.000 0.439 64 V N -1.536 118.240 119.914 -0.231 0.000 2.685 64 V HA -0.088 4.032 4.120 0.000 0.000 0.244 64 V C 1.370 177.191 176.094 -0.456 0.000 1.054 64 V CA 1.170 63.214 62.300 -0.427 0.000 1.076 64 V CB -0.140 31.237 31.823 -0.744 0.000 0.725 64 V HN 0.298 nan 8.190 nan 0.000 0.467 65 F N -1.108 118.779 119.950 -0.105 0.000 2.664 65 F HA 0.403 4.930 4.527 -0.000 0.000 0.303 65 F C 1.342 177.099 175.800 -0.071 0.000 1.092 65 F CA -0.094 57.766 58.000 -0.232 0.000 1.305 65 F CB -0.040 38.722 39.000 -0.395 0.000 1.054 65 F HN -0.045 nan 8.300 nan 0.000 0.565 66 I N -1.485 119.137 120.570 0.086 0.000 4.875 66 I HA -0.442 3.728 4.170 0.000 0.000 0.039 66 I C 0.379 176.517 176.117 0.034 0.000 0.634 66 I CA 1.680 63.019 61.300 0.064 0.000 0.354 66 I CB -0.817 37.241 38.000 0.097 0.000 0.404 66 I HN 0.051 nan 8.210 nan 0.000 0.151 67 D N 2.159 122.580 120.400 0.035 0.000 2.473 67 D HA 0.422 5.062 4.640 0.000 0.000 0.226 67 D C 0.905 177.170 176.300 -0.058 0.000 1.089 67 D CA -0.219 53.772 54.000 -0.016 0.000 0.883 67 D CB 0.690 41.488 40.800 -0.003 0.000 1.029 67 D HN 0.494 nan 8.370 nan 0.000 0.517 68 I N 1.289 121.779 120.570 -0.133 0.000 2.546 68 I HA -0.053 4.117 4.170 0.000 0.000 0.255 68 I C 2.073 178.016 176.117 -0.291 0.000 1.163 68 I CA 0.295 61.460 61.300 -0.226 0.000 1.457 68 I CB 0.014 37.827 38.000 -0.311 0.000 1.092 68 I HN 0.103 nan 8.210 nan 0.000 0.434 69 R N 2.060 122.383 120.500 -0.296 0.000 2.070 69 R HA -0.174 4.166 4.340 0.000 0.000 0.233 69 R C 2.431 178.664 176.300 -0.112 0.000 1.137 69 R CA 2.624 58.632 56.100 -0.153 0.000 0.945 69 R CB -0.908 29.363 30.300 -0.050 0.000 0.845 69 R HN 0.517 nan 8.270 nan 0.000 0.430 70 E N 0.770 120.929 120.200 -0.068 0.000 2.204 70 E HA -0.094 4.256 4.350 0.000 0.000 0.194 70 E C 1.793 178.382 176.600 -0.019 0.000 0.989 70 E CA 1.291 57.672 56.400 -0.031 0.000 0.824 70 E CB -0.711 28.987 29.700 -0.003 0.000 0.756 70 E HN 0.355 nan 8.360 nan 0.000 0.477 71 L N -0.018 121.185 121.223 -0.034 0.000 2.095 71 L HA 0.018 4.358 4.340 0.000 0.000 0.204 71 L C 2.592 179.487 176.870 0.041 0.000 1.080 71 L CA 1.300 56.126 54.840 -0.022 0.000 0.759 71 L CB -0.193 41.806 42.059 -0.100 0.000 0.914 71 L HN 0.217 nan 8.230 nan 0.000 0.439 72 V N -0.103 119.848 119.914 0.061 0.000 2.407 72 V HA -0.292 3.828 4.120 0.000 0.000 0.248 72 V C 2.580 178.869 176.094 0.325 0.000 1.055 72 V CA 1.850 64.319 62.300 0.283 0.000 1.049 72 V CB -0.632 31.221 31.823 0.051 0.000 0.662 72 V HN 0.456 nan 8.190 nan 0.000 0.455 73 K N -0.101 120.292 120.400 -0.011 0.000 2.057 73 K HA -0.094 4.226 4.320 0.000 0.000 0.207 73 K C 0.976 177.728 176.600 0.253 0.000 1.049 73 K CA 0.766 57.102 56.287 0.082 0.000 0.931 73 K CB -0.273 32.213 32.500 -0.024 0.000 0.714 73 K HN 0.453 nan 8.250 nan 0.000 0.440 77 W N 1.527 122.732 121.300 -0.158 0.000 2.611 77 W HA -0.082 4.578 4.660 -0.000 0.000 0.251 77 W C 1.607 178.010 176.519 -0.194 0.000 1.265 77 W CA 1.046 58.258 57.345 -0.223 0.000 1.295 77 W CB 0.038 29.214 29.460 -0.474 0.000 1.129 77 W HN 0.338 nan 8.180 nan 0.000 0.630 78 D N -0.844 119.549 120.400 -0.010 0.000 2.348 78 D HA -0.121 4.519 4.640 0.000 0.000 0.216 78 D C -0.008 176.291 176.300 -0.002 0.000 0.970 78 D CA 0.876 54.868 54.000 -0.014 0.000 0.889 78 D CB -0.260 40.519 40.800 -0.034 0.000 0.912 78 D HN 0.037 nan 8.370 nan 0.000 0.524 79 D N 0.098 120.483 120.400 -0.026 0.000 2.420 79 D HA 0.139 4.779 4.640 0.000 0.000 0.255 79 D C 1.074 177.353 176.300 -0.036 0.000 1.185 79 D CA -0.670 53.311 54.000 -0.031 0.000 0.904 79 D CB 1.606 42.375 40.800 -0.051 0.000 1.102 79 D HN -0.242 nan 8.370 nan 0.000 0.534 80 V N 4.015 123.942 119.914 0.021 0.000 2.287 80 V HA -0.213 3.907 4.120 0.000 0.000 0.248 80 V C 2.384 178.481 176.094 0.004 0.000 1.053 80 V CA 1.271 63.600 62.300 0.049 0.000 1.027 80 V CB -0.290 31.605 31.823 0.120 0.000 0.646 80 V HN 0.479 nan 8.190 nan 0.000 0.447 81 K N -0.022 120.377 120.400 -0.001 0.000 2.063 81 K HA -0.231 4.089 4.320 0.000 0.000 0.208 81 K C 1.935 178.517 176.600 -0.029 0.000 1.048 81 K CA 1.985 58.267 56.287 -0.007 0.000 0.928 81 K CB -0.675 31.821 32.500 -0.008 0.000 0.713 81 K HN 0.531 nan 8.250 nan 0.000 0.442 82 D N 0.019 120.387 120.400 -0.053 0.000 2.149 82 D HA -0.083 4.557 4.640 0.000 0.000 0.201 82 D C 1.816 178.046 176.300 -0.116 0.000 0.972 82 D CA 0.690 54.646 54.000 -0.073 0.000 0.835 82 D CB -0.042 40.711 40.800 -0.079 0.000 0.966 82 D HN 0.085 nan 8.370 nan 0.000 0.476 83 C N 0.317 119.510 119.300 -0.178 0.000 2.413 83 C HA -0.017 4.443 4.460 0.000 0.000 0.276 83 C C 2.877 177.771 174.990 -0.160 0.000 1.248 83 C CA 1.070 59.914 59.018 -0.289 0.000 1.742 83 C CB -1.193 26.275 27.740 -0.454 0.000 2.017 83 C HN 0.459 nan 8.230 nan 0.000 0.481 84 A N 0.107 122.883 122.820 -0.073 0.000 1.933 84 A HA -0.165 4.156 4.320 0.000 0.000 0.218 84 A C 2.083 179.668 177.584 0.002 0.000 1.175 84 A CA 1.595 53.625 52.037 -0.011 0.000 0.628 84 A CB -0.426 18.586 19.000 0.019 0.000 0.814 84 A HN 0.555 nan 8.150 nan 0.000 0.444 85 E N -0.063 120.129 120.200 -0.014 0.000 2.077 85 E HA -0.137 4.213 4.350 0.000 0.000 0.193 85 E C 1.902 178.513 176.600 0.018 0.000 0.989 85 E CA 0.965 57.365 56.400 0.000 0.000 0.800 85 E CB -0.369 29.323 29.700 -0.013 0.000 0.746 85 E HN 0.724 nan 8.360 nan 0.000 0.452 86 I N 0.622 121.191 120.570 -0.002 0.000 2.202 86 I HA -0.247 3.924 4.170 0.000 0.000 0.242 86 I C 2.338 178.557 176.117 0.170 0.000 1.091 86 I CA 0.751 62.078 61.300 0.046 0.000 1.368 86 I CB -0.159 37.822 38.000 -0.031 0.000 1.058 86 I HN 0.045 nan 8.210 nan 0.000 0.410 87 I N 0.322 120.955 120.570 0.105 0.000 2.208 87 I HA -0.313 3.857 4.170 0.000 0.000 0.245 87 I C 2.355 178.643 176.117 0.285 0.000 1.097 87 I CA 1.437 62.865 61.300 0.214 0.000 1.363 87 I CB -0.455 37.610 38.000 0.109 0.000 1.051 87 I HN 0.170 nan 8.210 nan 0.000 0.413 88 R N -0.297 120.296 120.500 0.156 0.000 2.328 88 R HA -0.087 4.253 4.340 0.000 0.000 0.207 88 R C 2.218 178.577 176.300 0.099 0.000 1.056 88 R CA 0.616 56.784 56.100 0.113 0.000 1.016 88 R CB -0.427 29.910 30.300 0.061 0.000 0.872 88 R HN 0.461 nan 8.270 nan 0.000 0.471 89 C N -0.541 118.832 119.300 0.122 0.000 2.466 89 C HA -0.072 4.388 4.460 0.000 0.000 0.278 89 C C 2.096 177.061 174.990 -0.041 0.000 1.288 89 C CA 0.494 59.513 59.018 0.001 0.000 1.722 89 C CB -0.640 27.052 27.740 -0.080 0.000 2.017 89 C HN 0.455 nan 8.230 nan 0.000 0.488 90 Y N 0.493 120.842 120.300 0.082 0.000 2.206 90 Y HA 0.228 4.778 4.550 -0.000 0.000 0.292 90 Y C 1.201 177.094 175.900 -0.013 0.000 1.123 90 Y CA 0.763 58.891 58.100 0.046 0.000 1.142 90 Y CB -0.178 38.352 38.460 0.117 0.000 1.006 90 Y HN 0.134 nan 8.280 nan 0.000 0.518 91 I N 1.831 122.519 120.570 0.197 0.000 2.442 91 I HA 0.201 4.371 4.170 0.000 0.000 0.279 91 I C -2.044 174.110 176.117 0.063 0.000 1.081 91 I CA -1.656 59.694 61.300 0.083 0.000 1.197 91 I CB 1.386 39.428 38.000 0.069 0.000 1.394 91 I HN -0.035 nan 8.210 nan 0.000 0.488 92 P HA 0.016 nan 4.420 nan 0.000 0.217 92 P C 0.022 177.329 177.300 0.011 0.000 1.154 92 P CA 0.904 64.016 63.100 0.020 0.000 0.841 92 P CB 0.187 31.888 31.700 0.002 0.000 0.790 93 D N -0.298 120.103 120.400 0.001 0.000 2.362 93 D HA -0.006 4.634 4.640 0.000 0.000 0.242 93 D C 1.262 177.559 176.300 -0.005 0.000 1.132 93 D CA 0.068 54.065 54.000 -0.005 0.000 0.907 93 D CB 0.695 41.487 40.800 -0.013 0.000 1.195 93 D HN -0.032 nan 8.370 nan 0.000 0.429 94 E N 0.657 120.853 120.200 -0.006 0.000 2.107 94 E HA -0.140 4.210 4.350 0.000 0.000 0.191 94 E C 0.339 176.923 176.600 -0.026 0.000 0.982 94 E CA 0.764 57.158 56.400 -0.008 0.000 0.809 94 E CB 0.082 29.782 29.700 -0.000 0.000 0.756 94 E HN 0.434 nan 8.360 nan 0.000 0.459 95 Q N 1.416 121.199 119.800 -0.029 0.000 2.348 95 Q HA 0.076 4.416 4.340 0.000 0.000 0.251 95 Q C -0.918 175.056 176.000 -0.043 0.000 1.113 95 Q CA -0.070 55.708 55.803 -0.042 0.000 0.902 95 Q CB 0.279 28.996 28.738 -0.036 0.000 1.333 95 Q HN -0.018 nan 8.270 nan 0.000 0.457 96 K N 1.944 122.311 120.400 -0.055 0.000 2.098 96 K HA 0.330 4.650 4.320 0.000 0.000 0.258 96 K C 0.093 176.653 176.600 -0.066 0.000 0.973 96 K CA -0.608 55.645 56.287 -0.058 0.000 0.898 96 K CB 1.238 33.699 32.500 -0.064 0.000 1.057 96 K HN 0.577 nan 8.250 nan 0.000 0.447 97 T N -1.692 112.821 114.554 -0.068 0.000 2.918 97 T HA 0.209 4.559 4.350 0.000 0.000 0.283 97 T C 1.293 175.939 174.700 -0.091 0.000 1.001 97 T CA -0.782 61.276 62.100 -0.071 0.000 1.041 97 T CB 0.737 69.566 68.868 -0.066 0.000 1.028 97 T HN 0.649 nan 8.240 nan 0.000 0.511 98 I N 0.466 120.983 120.570 -0.087 0.000 2.335 98 I HA -0.144 4.026 4.170 0.000 0.000 0.251 98 I C 2.815 178.839 176.117 -0.155 0.000 1.129 98 I CA 1.344 62.578 61.300 -0.110 0.000 1.402 98 I CB -0.164 37.786 38.000 -0.082 0.000 1.069 98 I HN 0.785 nan 8.210 nan 0.000 0.424 99 R N 0.642 121.064 120.500 -0.131 0.000 2.073 99 R HA -0.165 4.175 4.340 0.000 0.000 0.229 99 R C 2.070 178.269 176.300 -0.167 0.000 1.120 99 R CA 1.577 57.588 56.100 -0.148 0.000 0.967 99 R CB -0.128 30.107 30.300 -0.109 0.000 0.862 99 R HN 0.434 nan 8.270 nan 0.000 0.436 100 E N 0.199 120.314 120.200 -0.142 0.000 2.106 100 E HA -0.166 4.184 4.350 0.000 0.000 0.192 100 E C 1.960 178.489 176.600 -0.119 0.000 0.984 100 E CA 1.345 57.664 56.400 -0.135 0.000 0.806 100 E CB -0.034 29.607 29.700 -0.099 0.000 0.750 100 E HN 0.390 nan 8.360 nan 0.000 0.458 101 I N 0.743 121.229 120.570 -0.140 0.000 2.315 101 I HA -0.235 3.935 4.170 0.000 0.000 0.248 101 I C 2.267 178.257 176.117 -0.211 0.000 1.117 101 I CA 0.776 61.988 61.300 -0.147 0.000 1.404 101 I CB -0.058 37.847 38.000 -0.158 0.000 1.071 101 I HN -0.012 nan 8.210 nan 0.000 0.419 102 S N 0.825 116.302 115.700 -0.370 0.000 2.368 102 S HA -0.143 4.327 4.470 0.000 0.000 0.224 102 S C 2.315 176.752 174.600 -0.271 0.000 1.029 102 S CA 1.184 58.974 58.200 -0.684 0.000 0.988 102 S CB -0.433 62.194 63.200 -0.955 0.000 0.838 102 S HN 0.527 nan 8.310 nan 0.000 0.462 103 A N 1.813 124.547 122.820 -0.142 0.000 1.892 103 A HA -0.128 4.192 4.320 0.000 0.000 0.218 103 A C 2.088 179.807 177.584 0.225 0.000 1.188 103 A CA 1.492 53.538 52.037 0.016 0.000 0.631 103 A CB -0.849 18.055 19.000 -0.160 0.000 0.822 103 A HN 0.487 nan 8.150 nan 0.000 0.447 104 I N -0.438 120.234 120.570 0.169 0.000 2.179 104 I HA -0.269 3.901 4.170 0.000 0.000 0.242 104 I C 2.312 178.542 176.117 0.189 0.000 1.088 104 I CA 1.469 62.900 61.300 0.218 0.000 1.357 104 I CB -0.357 37.724 38.000 0.134 0.000 1.051 104 I HN 0.326 nan 8.210 nan 0.000 0.409 105 I N 0.587 121.253 120.570 0.161 0.000 2.252 105 I HA -0.186 3.984 4.170 0.000 0.000 0.245 105 I C 2.701 179.008 176.117 0.316 0.000 1.102 105 I CA 1.502 62.954 61.300 0.253 0.000 1.385 105 I CB -0.955 37.240 38.000 0.325 0.000 1.064 105 I HN 0.252 nan 8.210 nan 0.000 0.414 106 G N 1.343 110.330 108.800 0.313 0.000 2.446 106 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 106 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 106 G C 1.682 176.731 174.900 0.248 0.000 1.168 106 G CA 0.838 46.132 45.100 0.322 0.000 0.771 106 G HN 0.288 nan 8.290 nan 0.000 0.551 107 L N 0.433 121.789 121.223 0.221 0.000 2.046 107 L HA -0.037 4.303 4.340 0.000 0.000 0.208 107 L C 2.748 179.711 176.870 0.155 0.000 1.077 107 L CA 1.799 56.720 54.840 0.135 0.000 0.747 107 L CB -0.734 41.297 42.059 -0.047 0.000 0.896 107 L HN 0.245 nan 8.230 nan 0.000 0.432 108 C N -0.395 119.001 119.300 0.161 0.000 2.440 108 C HA -0.018 4.442 4.460 0.000 0.000 0.278 108 C C 3.005 178.000 174.990 0.008 0.000 1.295 108 C CA 0.556 59.642 59.018 0.113 0.000 1.738 108 C CB -1.515 26.312 27.740 0.145 0.000 1.987 108 C HN 0.730 nan 8.230 nan 0.000 0.492 109 A N -1.021 121.823 122.820 0.040 0.000 1.930 109 A HA -0.196 4.124 4.320 0.000 0.000 0.217 109 A C 1.956 179.487 177.584 -0.088 0.000 1.175 109 A CA 1.531 53.509 52.037 -0.098 0.000 0.627 109 A CB -0.858 18.089 19.000 -0.088 0.000 0.815 109 A HN 0.676 nan 8.150 nan 0.000 0.443 110 Y N 0.488 120.739 120.300 -0.081 0.000 2.163 110 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 110 Y C 2.644 178.463 175.900 -0.134 0.000 1.136 110 Y CA 1.238 59.281 58.100 -0.096 0.000 1.147 110 Y CB -0.398 38.035 38.460 -0.046 0.000 0.987 110 Y HN 0.306 nan 8.280 nan 0.000 0.509 111 A N 0.478 123.280 122.820 -0.031 0.000 1.940 111 A HA -0.178 4.142 4.320 0.000 0.000 0.219 111 A C 2.369 179.807 177.584 -0.243 0.000 1.176 111 A CA 1.937 53.827 52.037 -0.244 0.000 0.631 111 A CB -1.461 17.133 19.000 -0.678 0.000 0.814 111 A HN 0.602 nan 8.150 nan 0.000 0.446 112 A N -1.231 121.441 122.820 -0.247 0.000 1.930 112 A HA -0.035 4.285 4.320 0.000 0.000 0.217 112 A C 2.279 179.737 177.584 -0.210 0.000 1.175 112 A CA 2.165 54.079 52.037 -0.206 0.000 0.627 112 A CB -1.010 17.864 19.000 -0.209 0.000 0.815 112 A HN 0.433 nan 8.150 nan 0.000 0.443 113 T N -1.836 112.523 114.554 -0.324 0.000 2.812 113 T HA -0.095 4.255 4.350 0.000 0.000 0.264 113 T C 1.785 176.272 174.700 -0.354 0.000 1.042 113 T CA 1.398 63.261 62.100 -0.395 0.000 1.140 113 T CB -0.415 68.084 68.868 -0.615 0.000 0.870 113 T HN 0.539 nan 8.240 nan 0.000 0.445 114 Y N 0.192 120.133 120.300 -0.598 0.000 2.128 114 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 114 Y C 1.687 177.238 175.900 -0.583 0.000 1.154 114 Y CA 1.289 58.992 58.100 -0.662 0.000 1.149 114 Y CB -0.269 37.703 38.460 -0.814 0.000 0.976 114 Y HN 0.273 nan 8.280 nan 0.000 0.505 115 W N 0.443 121.635 121.300 -0.180 0.000 3.003 115 W HA 0.250 4.910 4.660 0.001 0.000 0.257 115 W C 1.561 177.953 176.519 -0.212 0.000 1.308 115 W CA 0.238 57.470 57.345 -0.188 0.000 1.529 115 W CB -0.453 28.894 29.460 -0.188 0.000 1.115 115 W HN 0.049 nan 8.180 nan 0.000 0.659 116 G N 0.726 109.501 108.800 -0.042 0.000 2.636 116 G HA2 0.380 4.340 3.960 0.000 0.000 0.246 116 G HA3 0.380 4.340 3.960 0.000 0.000 0.246 116 G C 0.404 175.190 174.900 -0.190 0.000 1.216 116 G CA -0.108 44.937 45.100 -0.092 0.000 0.854 116 G HN 0.122 nan 8.290 nan 0.000 0.572 117 G N -1.453 107.139 108.800 -0.346 0.000 2.525 117 G HA2 0.366 4.326 3.960 0.000 0.000 0.287 117 G HA3 0.366 4.326 3.960 0.000 0.000 0.287 117 G C 0.696 175.378 174.900 -0.364 0.000 1.350 117 G CA -0.034 44.746 45.100 -0.533 0.000 1.039 117 G HN 0.521 nan 8.290 nan 0.000 0.513 118 E N -0.583 119.429 120.200 -0.314 0.000 2.122 118 E HA -0.075 4.275 4.350 0.000 0.000 0.190 118 E C 1.043 177.568 176.600 -0.125 0.000 0.977 118 E CA 1.538 57.828 56.400 -0.184 0.000 0.820 118 E CB 0.183 29.812 29.700 -0.118 0.000 0.770 118 E HN 0.544 nan 8.360 nan 0.000 0.462 119 D N -1.136 119.198 120.400 -0.111 0.000 2.500 119 D HA 0.005 4.645 4.640 0.000 0.000 0.217 119 D C 0.529 176.642 176.300 -0.311 0.000 1.159 119 D CA -0.178 53.812 54.000 -0.017 0.000 0.828 119 D CB -0.190 40.645 40.800 0.057 0.000 1.039 119 D HN 0.212 nan 8.370 nan 0.000 0.512 120 H N -1.621 117.101 119.070 -0.579 0.000 2.980 120 H HA 0.556 5.112 4.556 -0.000 0.000 0.367 120 H C -3.381 171.589 175.328 -0.597 0.000 1.206 120 H CA -1.934 53.640 56.048 -0.789 0.000 1.126 120 H CB 1.395 30.935 29.762 -0.370 0.000 1.838 120 H HN -0.255 nan 8.280 nan 0.000 0.552 121 P HA 0.181 nan 4.420 nan 0.000 0.278 121 P C -0.115 177.161 177.300 -0.041 0.000 1.266 121 P CA -0.095 62.905 63.100 -0.166 0.000 0.807 121 P CB 1.568 33.261 31.700 -0.011 0.000 1.094 122 T N -3.866 110.682 114.554 -0.011 0.000 2.926 122 T HA 0.304 4.654 4.350 0.000 0.000 0.289 122 T C 1.275 175.994 174.700 0.033 0.000 1.054 122 T CA -0.490 61.630 62.100 0.033 0.000 1.015 122 T CB 0.531 69.425 68.868 0.043 0.000 1.167 122 T HN 0.181 nan 8.240 nan 0.000 0.526 123 S N 1.202 116.922 115.700 0.033 0.000 2.374 123 S HA -0.153 4.317 4.470 0.000 0.000 0.227 123 S C 1.944 176.543 174.600 -0.001 0.000 1.037 123 S CA 1.485 59.707 58.200 0.036 0.000 1.024 123 S CB -0.635 62.580 63.200 0.025 0.000 0.861 123 S HN 0.748 nan 8.310 nan 0.000 0.456 124 N N 1.383 120.023 118.700 -0.099 0.000 2.142 124 N HA -0.052 4.688 4.740 0.000 0.000 0.186 124 N C 2.076 177.456 175.510 -0.217 0.000 1.023 124 N CA 1.461 54.352 53.050 -0.265 0.000 0.852 124 N CB -0.616 37.425 38.487 -0.744 0.000 0.998 124 N HN 0.568 nan 8.380 nan 0.000 0.424 125 S N 0.510 116.156 115.700 -0.089 0.000 2.383 125 S HA -0.015 4.455 4.470 0.000 0.000 0.227 125 S C 2.095 176.634 174.600 -0.103 0.000 1.026 125 S CA 0.594 58.748 58.200 -0.077 0.000 0.981 125 S CB -0.603 62.583 63.200 -0.024 0.000 0.818 125 S HN 0.223 nan 8.310 nan 0.000 0.472 126 L N 1.541 122.732 121.223 -0.054 0.000 2.056 126 L HA -0.075 4.265 4.340 0.000 0.000 0.207 126 L C 2.552 179.274 176.870 -0.247 0.000 1.078 126 L CA 1.290 56.061 54.840 -0.116 0.000 0.749 126 L CB -0.827 41.265 42.059 0.055 0.000 0.901 126 L HN 0.293 nan 8.230 nan 0.000 0.433 127 N N 0.353 119.074 118.700 0.035 0.000 2.272 127 N HA -0.172 4.568 4.740 0.000 0.000 0.185 127 N C 1.806 177.430 175.510 0.191 0.000 1.014 127 N CA 1.396 54.587 53.050 0.235 0.000 0.870 127 N CB -0.283 38.366 38.487 0.271 0.000 0.975 127 N HN 0.333 nan 8.380 nan 0.000 0.433 128 A N 0.682 123.518 122.820 0.028 0.000 1.933 128 A HA -0.109 4.211 4.320 0.000 0.000 0.218 128 A C 2.173 179.772 177.584 0.025 0.000 1.175 128 A CA 0.953 53.002 52.037 0.021 0.000 0.628 128 A CB -0.634 18.187 19.000 -0.299 0.000 0.814 128 A HN 0.256 nan 8.150 nan 0.000 0.444 129 L N -1.348 119.776 121.223 -0.166 0.000 2.046 129 L HA -0.061 4.279 4.340 0.000 0.000 0.208 129 L C 1.950 178.740 176.870 -0.134 0.000 1.077 129 L CA 1.948 56.652 54.840 -0.226 0.000 0.747 129 L CB -0.774 41.006 42.059 -0.465 0.000 0.896 129 L HN 0.345 nan 8.230 nan 0.000 0.432 130 F N -1.392 118.642 119.950 0.140 0.000 2.416 130 F HA 0.108 4.635 4.527 0.001 0.000 0.296 130 F C 1.550 177.431 175.800 0.134 0.000 1.099 130 F CA -0.296 57.779 58.000 0.125 0.000 1.427 130 F CB -1.280 37.780 39.000 0.100 0.000 1.079 130 F HN -0.227 nan 8.300 nan 0.000 0.536 137 N N 0.523 119.186 118.700 -0.061 0.000 2.530 137 N HA 0.302 5.042 4.740 0.000 0.000 0.283 137 N C 0.669 176.305 175.510 0.210 0.000 1.238 137 N CA -0.539 52.596 53.050 0.143 0.000 0.971 137 N CB 0.282 38.850 38.487 0.135 0.000 1.195 137 N HN 0.608 nan 8.380 nan 0.000 0.583 138 Y N -1.683 118.742 120.300 0.209 0.000 2.293 138 Y HA 0.089 4.640 4.550 0.001 0.000 0.291 138 Y C 1.597 177.598 175.900 0.169 0.000 1.137 138 Y CA 0.603 58.872 58.100 0.282 0.000 1.202 138 Y CB -1.140 37.414 38.460 0.157 0.000 0.990 138 Y HN 0.180 nan 8.280 nan 0.000 0.537 139 V N 1.402 120.963 119.914 -0.587 0.000 2.515 139 V HA -0.226 3.894 4.120 0.000 0.000 0.250 139 V C 1.840 177.820 176.094 -0.189 0.000 1.058 139 V CA 2.119 64.153 62.300 -0.442 0.000 1.064 139 V CB -0.592 30.936 31.823 -0.491 0.000 0.675 139 V HN 0.383 nan 8.190 nan 0.000 0.461 140 D N -0.815 119.470 120.400 -0.192 0.000 2.149 140 D HA -0.136 4.504 4.640 0.000 0.000 0.201 140 D C 2.018 178.220 176.300 -0.163 0.000 0.972 140 D CA 1.254 55.129 54.000 -0.209 0.000 0.835 140 D CB -0.211 40.404 40.800 -0.309 0.000 0.966 140 D HN 0.513 nan 8.370 nan 0.000 0.476 141 Y N 1.250 121.566 120.300 0.026 0.000 2.352 141 Y HA -0.078 4.471 4.550 -0.001 0.000 0.292 141 Y C 2.035 177.980 175.900 0.075 0.000 1.136 141 Y CA 0.655 58.792 58.100 0.062 0.000 1.227 141 Y CB -0.429 38.073 38.460 0.069 0.000 0.991 141 Y HN -0.056 nan 8.280 nan 0.000 0.545 142 N N -0.042 118.758 118.700 0.167 0.000 2.244 142 N HA -0.109 4.631 4.740 0.000 0.000 0.183 142 N C 1.765 177.383 175.510 0.181 0.000 1.016 142 N CA 1.196 54.331 53.050 0.142 0.000 0.866 142 N CB -0.305 38.221 38.487 0.064 0.000 0.980 142 N HN 0.325 nan 8.380 nan 0.000 0.430 143 I N -0.212 120.414 120.570 0.093 0.000 2.235 143 I HA -0.137 4.034 4.170 0.000 0.000 0.241 143 I C 1.824 177.983 176.117 0.070 0.000 1.085 143 I CA 0.613 61.946 61.300 0.055 0.000 1.378 143 I CB -0.111 37.880 38.000 -0.016 0.000 1.076 143 I HN 0.024 nan 8.210 nan 0.000 0.415 144 I N 0.655 121.265 120.570 0.067 0.000 2.756 144 I HA -0.283 3.887 4.170 0.000 0.000 0.262 144 I C 2.068 178.284 176.117 0.166 0.000 1.225 144 I CA 1.129 62.469 61.300 0.067 0.000 1.472 144 I CB -0.561 37.464 38.000 0.042 0.000 1.094 144 I HN 0.125 nan 8.210 nan 0.000 0.454 145 F N 1.596 121.586 119.950 0.067 0.000 2.250 145 F HA -0.199 4.329 4.527 0.001 0.000 0.301 145 F C 2.187 178.014 175.800 0.046 0.000 1.077 145 F CA 1.407 59.446 58.000 0.064 0.000 1.348 145 F CB -0.345 38.694 39.000 0.064 0.000 1.040 145 F HN 0.031 nan 8.300 nan 0.000 0.509 146 R N 0.950 121.403 120.500 -0.078 0.000 2.280 146 R HA 0.029 4.369 4.340 0.000 0.000 0.207 146 R C 0.828 177.043 176.300 -0.142 0.000 1.043 146 R CA 0.433 56.430 56.100 -0.172 0.000 1.006 146 R CB -0.708 29.562 30.300 -0.050 0.000 0.885 146 R HN 0.346 nan 8.270 nan 0.000 0.467 149 N N 0.000 118.493 118.700 -0.345 0.000 1.763 149 N HA 0.000 4.740 4.740 0.000 0.000 0.220 149 N CA 0.000 52.831 53.050 -0.365 0.000 0.885 149 N CB 0.000 38.354 38.487 -0.222 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667