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_B 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 0.000 175.394 175.328 0.110 0.000 0.993 8 H CA 0.000 56.088 56.048 0.067 0.000 1.023 8 H CB 0.000 29.799 29.762 0.062 0.000 1.292 9 V N 0.195 120.209 119.914 0.167 0.000 3.665 9 V HA 0.200 4.320 4.120 -0.000 0.000 0.279 9 V C 0.747 177.000 176.094 0.265 0.000 1.000 9 V CA -0.641 61.791 62.300 0.221 0.000 0.935 9 V CB 0.777 32.675 31.823 0.126 0.000 1.240 9 V HN 0.295 nan 8.190 nan 0.000 0.418 10 F N 1.103 121.153 119.950 0.165 0.000 2.456 10 F HA 0.458 4.985 4.527 -0.000 0.000 0.358 10 F C 0.501 176.409 175.800 0.179 0.000 1.095 10 F CA 0.039 58.163 58.000 0.206 0.000 1.216 10 F CB 0.968 40.181 39.000 0.354 0.000 1.125 10 F HN 0.351 nan 8.300 nan 0.000 0.549 11 S N 7.983 123.286 115.700 -0.663 0.000 2.594 11 S HA 0.533 5.003 4.470 -0.000 0.000 0.322 11 S C -2.693 171.349 174.600 -0.930 0.000 1.085 11 S CA -1.611 56.225 58.200 -0.605 0.000 1.116 11 S CB 0.258 63.280 63.200 -0.297 0.000 0.979 11 S HN 0.447 nan 8.310 nan 0.000 0.465 12 P HA 0.214 nan 4.420 nan 0.000 0.266 12 P C 1.032 178.145 177.300 -0.311 0.000 1.195 12 P CA 0.173 62.999 63.100 -0.457 0.000 0.768 12 P CB 0.467 32.079 31.700 -0.147 0.000 0.838 13 Q N 1.572 121.247 119.800 -0.209 0.000 2.135 13 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 13 Q C 1.188 176.924 176.000 -0.441 0.000 0.981 13 Q CA 2.110 57.704 55.803 -0.349 0.000 0.856 13 Q CB -1.624 26.845 28.738 -0.448 0.000 0.902 13 Q HN 0.735 nan 8.270 nan 0.000 0.425 14 H N -2.166 116.872 119.070 -0.052 0.000 2.520 14 H HA 0.269 4.825 4.556 -0.000 0.000 0.284 14 H C 1.965 177.188 175.328 -0.175 0.000 1.037 14 H CA -0.122 55.903 56.048 -0.039 0.000 1.168 14 H CB -0.235 29.570 29.762 0.073 0.000 1.497 14 H HN 0.613 nan 8.280 nan 0.000 0.547 15 c N 0.521 118.922 118.600 -0.332 0.000 2.363 15 c HA -0.196 4.374 4.570 -0.000 0.000 0.274 15 c C 2.941 176.721 174.090 -0.517 0.000 1.183 15 c CA 1.999 57.881 56.329 -0.745 0.000 1.771 15 c CB -1.072 41.072 42.510 -0.611 0.000 2.059 15 c HN 0.785 nan 8.230 nan 0.000 0.455 16 G N -1.406 107.224 108.800 -0.283 0.000 2.623 16 G HA2 0.055 4.015 3.960 -0.000 0.000 0.214 16 G HA3 0.055 4.015 3.960 -0.000 0.000 0.214 16 G C 0.624 175.461 174.900 -0.104 0.000 1.138 16 G CA 0.631 45.622 45.100 -0.182 0.000 0.794 16 G HN 0.642 nan 8.290 nan 0.000 0.535 17 C N 1.158 120.422 119.300 -0.060 0.000 2.665 17 C HA 0.160 4.620 4.460 -0.000 0.000 0.416 17 C C 1.259 176.253 174.990 0.006 0.000 1.305 17 C CA -0.025 58.999 59.018 0.009 0.000 1.903 17 C CB 0.788 28.589 27.740 0.100 0.000 2.704 17 C HN 0.429 nan 8.230 nan 0.000 0.629 18 D N 0.408 120.810 120.400 0.003 0.000 2.389 18 D HA 0.163 4.803 4.640 -0.000 0.000 0.206 18 D C 0.779 177.072 176.300 -0.011 0.000 1.055 18 D CA 0.698 54.692 54.000 -0.010 0.000 0.856 18 D CB 0.306 41.097 40.800 -0.015 0.000 0.957 18 D HN 0.559 nan 8.370 nan 0.000 0.509 19 R N -0.899 119.606 120.500 0.008 0.000 2.728 19 R HA 0.468 4.808 4.340 -0.000 0.000 0.274 19 R C -1.244 175.083 176.300 0.045 0.000 1.030 19 R CA -0.720 55.381 56.100 0.000 0.000 0.876 19 R CB 1.514 31.808 30.300 -0.010 0.000 1.259 19 R HN -0.139 nan 8.270 nan 0.000 0.468 20 L N 0.262 121.519 121.223 0.057 0.000 2.334 20 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 20 L C 0.709 177.706 176.870 0.211 0.000 1.036 20 L CA -0.381 54.546 54.840 0.145 0.000 0.807 20 L CB 2.018 44.209 42.059 0.220 0.000 1.231 20 L HN 0.766 nan 8.230 nan 0.000 0.438 21 T N -0.483 114.189 114.554 0.196 0.000 2.904 21 T HA -0.027 4.323 4.350 -0.000 0.000 0.243 21 T C 0.740 175.562 174.700 0.204 0.000 1.024 21 T CA 0.395 62.601 62.100 0.177 0.000 1.158 21 T CB 0.235 69.171 68.868 0.114 0.000 0.867 21 T HN 0.510 nan 8.240 nan 0.000 0.429 22 S N -0.036 115.726 115.700 0.103 0.000 2.654 22 S HA 0.436 4.906 4.470 -0.000 0.000 0.283 22 S C 0.891 175.322 174.600 -0.282 0.000 1.180 22 S CA -0.696 57.479 58.200 -0.042 0.000 1.021 22 S CB 0.778 63.958 63.200 -0.034 0.000 1.018 22 S HN 0.363 nan 8.310 nan 0.000 0.532 23 I N 1.901 122.106 120.570 -0.609 0.000 3.111 23 I HA -0.023 4.147 4.170 -0.000 0.000 0.272 23 I C 0.600 176.495 176.117 -0.370 0.000 1.268 23 I CA 0.917 61.671 61.300 -0.909 0.000 1.467 23 I CB -0.002 37.480 38.000 -0.863 0.000 1.087 23 I HN 0.611 nan 8.210 nan 0.000 0.467 24 D N 0.804 121.073 120.400 -0.218 0.000 2.277 24 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 24 D C 1.304 177.552 176.300 -0.087 0.000 0.962 24 D CA 0.782 54.708 54.000 -0.123 0.000 0.865 24 D CB -0.149 40.608 40.800 -0.072 0.000 0.939 24 D HN 0.372 nan 8.370 nan 0.000 0.510 25 D N 0.001 120.358 120.400 -0.071 0.000 2.355 25 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 25 D C 2.080 178.325 176.300 -0.093 0.000 1.004 25 D CA 0.081 54.063 54.000 -0.030 0.000 0.880 25 D CB 0.532 41.339 40.800 0.012 0.000 0.911 25 D HN 0.071 nan 8.370 nan 0.000 0.528 26 V N 0.750 120.612 119.914 -0.087 0.000 2.307 26 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 26 V C 2.579 178.646 176.094 -0.045 0.000 1.045 26 V CA 1.323 63.618 62.300 -0.009 0.000 1.024 26 V CB -0.345 31.529 31.823 0.085 0.000 0.651 26 V HN 0.141 nan 8.190 nan 0.000 0.449 27 R N 0.082 120.437 120.500 -0.242 0.000 2.066 27 R HA -0.228 4.112 4.340 -0.000 0.000 0.232 27 R C 2.425 178.699 176.300 -0.043 0.000 1.131 27 R CA 2.039 57.948 56.100 -0.319 0.000 0.955 27 R CB -0.274 29.721 30.300 -0.508 0.000 0.851 27 R HN 0.494 nan 8.270 nan 0.000 0.432 28 Q N 0.139 119.935 119.800 -0.007 0.000 2.234 28 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 28 Q C 2.022 178.131 176.000 0.180 0.000 0.980 28 Q CA 1.875 57.740 55.803 0.104 0.000 0.869 28 Q CB -0.513 28.312 28.738 0.145 0.000 0.912 28 Q HN 0.447 nan 8.270 nan 0.000 0.436 29 C N -1.361 117.995 119.300 0.093 0.000 2.522 29 C HA 0.134 4.594 4.460 -0.000 0.000 0.280 29 C C 2.327 177.431 174.990 0.190 0.000 1.303 29 C CA 0.206 59.282 59.018 0.096 0.000 1.709 29 C CB -1.020 26.612 27.740 -0.180 0.000 2.071 29 C HN 0.651 nan 8.230 nan 0.000 0.492 30 L N 0.755 122.088 121.223 0.184 0.000 2.046 30 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 30 L C 2.801 179.852 176.870 0.300 0.000 1.077 30 L CA 2.129 57.134 54.840 0.275 0.000 0.747 30 L CB -1.289 40.958 42.059 0.315 0.000 0.896 30 L HN 0.381 nan 8.230 nan 0.000 0.432 31 T N -0.472 114.227 114.554 0.242 0.000 2.652 31 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 31 T C 1.764 176.626 174.700 0.270 0.000 1.039 31 T CA 1.711 63.940 62.100 0.214 0.000 1.153 31 T CB -0.192 68.774 68.868 0.164 0.000 0.863 31 T HN 0.389 nan 8.240 nan 0.000 0.428 32 E N -0.431 119.977 120.200 0.347 0.000 2.204 32 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 32 E C 1.904 178.876 176.600 0.620 0.000 0.989 32 E CA 0.699 57.410 56.400 0.517 0.000 0.824 32 E CB -0.184 29.884 29.700 0.614 0.000 0.756 32 E HN 0.558 nan 8.360 nan 0.000 0.477 33 Y N 1.614 122.123 120.300 0.349 0.000 2.114 33 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 33 Y C 1.901 178.021 175.900 0.365 0.000 1.143 33 Y CA 1.323 59.585 58.100 0.271 0.000 1.135 33 Y CB -0.232 38.184 38.460 -0.073 0.000 0.980 33 Y HN -0.046 nan 8.280 nan 0.000 0.499 34 I N -0.301 120.283 120.570 0.023 0.000 2.286 34 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 34 I C 2.327 178.443 176.117 -0.002 0.000 1.115 34 I CA 1.677 62.905 61.300 -0.119 0.000 1.392 34 I CB -1.653 36.340 38.000 -0.011 0.000 1.065 34 I HN 0.351 nan 8.210 nan 0.000 0.418 35 Y N 0.514 120.836 120.300 0.037 0.000 2.163 35 Y HA -0.290 4.260 4.550 -0.000 0.000 0.288 35 Y C 2.673 178.635 175.900 0.104 0.000 1.136 35 Y CA 1.605 59.715 58.100 0.017 0.000 1.147 35 Y CB -0.720 37.694 38.460 -0.077 0.000 0.987 35 Y HN 0.210 nan 8.280 nan 0.000 0.509 36 W N 1.062 122.393 121.300 0.052 0.000 2.350 36 W HA -0.182 4.478 4.660 -0.000 0.000 0.289 36 W C 2.048 178.535 176.519 -0.053 0.000 1.215 36 W CA 2.148 59.523 57.345 0.050 0.000 1.236 36 W CB -0.437 29.246 29.460 0.372 0.000 1.130 36 W HN -0.006 nan 8.180 nan 0.000 0.541 37 S N 0.108 115.752 115.700 -0.093 0.000 2.547 37 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 37 S C 1.813 176.251 174.600 -0.270 0.000 0.980 37 S CA 1.161 59.134 58.200 -0.379 0.000 0.941 37 S CB -0.354 62.595 63.200 -0.418 0.000 0.763 37 S HN 0.277 nan 8.310 nan 0.000 0.532 38 S N 0.546 116.112 115.700 -0.223 0.000 2.357 38 S HA -0.031 4.439 4.470 -0.000 0.000 0.221 38 S C 1.412 176.074 174.600 0.102 0.000 1.031 38 S CA 1.442 59.590 58.200 -0.086 0.000 0.982 38 S CB -0.100 63.034 63.200 -0.110 0.000 0.853 38 S HN 0.930 nan 8.310 nan 0.000 0.458 39 Y N -3.502 116.646 120.300 -0.254 0.000 2.592 39 Y HA 0.529 5.079 4.550 -0.000 0.000 0.309 39 Y C 1.393 176.919 175.900 -0.624 0.000 0.928 39 Y CA -0.163 57.655 58.100 -0.469 0.000 0.941 39 Y CB -0.432 37.819 38.460 -0.348 0.000 1.422 39 Y HN 0.017 nan 8.280 nan 0.000 0.579 40 A N 1.510 123.480 122.820 -1.417 0.000 2.125 40 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 40 A C 1.744 178.856 177.584 -0.786 0.000 1.156 40 A CA 1.613 53.080 52.037 -0.951 0.000 0.671 40 A CB -1.463 17.196 19.000 -0.568 0.000 0.794 40 A HN 0.877 nan 8.150 nan 0.000 0.459 41 Y N 0.447 120.040 120.300 -1.178 0.000 2.497 41 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 41 Y C 1.995 177.650 175.900 -0.408 0.000 1.137 41 Y CA 0.910 58.265 58.100 -1.243 0.000 1.285 41 Y CB -0.483 37.008 38.460 -1.614 0.000 0.991 41 Y HN 0.433 nan 8.280 nan 0.000 0.556 42 R N -0.070 119.947 120.500 -0.804 0.000 2.173 42 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 42 R C 0.350 176.526 176.300 -0.207 0.000 1.035 42 R CA 1.035 56.861 56.100 -0.456 0.000 1.004 42 R CB -0.281 29.681 30.300 -0.562 0.000 0.917 42 R HN 0.235 nan 8.270 nan 0.000 0.462 43 N N 0.328 118.917 118.700 -0.184 0.000 2.184 43 N HA 0.057 4.796 4.740 -0.000 0.000 0.206 43 N C -0.651 174.853 175.510 -0.011 0.000 1.151 43 N CA -0.030 52.975 53.050 -0.076 0.000 0.878 43 N CB 0.960 39.411 38.487 -0.060 0.000 1.014 43 N HN 0.019 nan 8.380 nan 0.000 0.512 44 R N 1.360 121.894 120.500 0.057 0.000 2.507 44 R HA 0.238 4.578 4.340 -0.000 0.000 0.298 44 R C -1.002 175.473 176.300 0.292 0.000 1.087 44 R CA -0.335 55.859 56.100 0.157 0.000 0.917 44 R CB 0.415 30.852 30.300 0.228 0.000 1.173 44 R HN -0.147 nan 8.270 nan 0.000 0.472 45 Q N 2.333 122.222 119.800 0.147 0.000 2.354 45 Q HA 0.332 4.672 4.340 -0.000 0.000 0.244 45 Q C -0.511 175.499 176.000 0.017 0.000 0.969 45 Q CA -0.152 55.743 55.803 0.155 0.000 0.885 45 Q CB 1.556 30.337 28.738 0.073 0.000 1.241 45 Q HN 0.663 nan 8.270 nan 0.000 0.461 46 c N 1.230 119.810 118.600 -0.032 0.000 2.654 46 c HA 0.494 5.064 4.570 -0.000 0.000 0.315 46 c C 1.070 175.069 174.090 -0.152 0.000 1.054 46 c CA -0.615 55.527 56.329 -0.312 0.000 1.419 46 c CB 0.157 42.095 42.510 -0.952 0.000 1.889 46 c HN 0.892 nan 8.230 nan 0.000 0.447 47 A N 1.650 124.404 122.820 -0.111 0.000 2.208 47 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 47 A C 1.350 178.904 177.584 -0.051 0.000 1.161 47 A CA 0.724 52.732 52.037 -0.049 0.000 0.782 47 A CB -0.324 18.653 19.000 -0.037 0.000 0.816 47 A HN 0.951 nan 8.150 nan 0.000 0.477 48 G N -0.947 107.801 108.800 -0.086 0.000 2.670 48 G HA2 0.123 4.083 3.960 -0.000 0.000 0.233 48 G HA3 0.123 4.083 3.960 -0.000 0.000 0.233 48 G C 0.493 175.379 174.900 -0.023 0.000 1.251 48 G CA -0.063 45.005 45.100 -0.054 0.000 0.849 48 G HN 0.539 nan 8.290 nan 0.000 0.588 49 Q N 0.070 119.854 119.800 -0.026 0.000 2.297 49 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 49 Q C 2.457 178.425 176.000 -0.053 0.000 0.962 49 Q CA 0.397 56.179 55.803 -0.035 0.000 0.879 49 Q CB -0.124 28.593 28.738 -0.035 0.000 0.947 49 Q HN 0.504 nan 8.270 nan 0.000 0.462 50 L N -0.562 120.643 121.223 -0.031 0.000 1.994 50 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 50 L C 1.737 178.528 176.870 -0.131 0.000 1.071 50 L CA 1.865 56.671 54.840 -0.056 0.000 0.745 50 L CB -0.539 41.536 42.059 0.027 0.000 0.892 50 L HN 0.127 nan 8.230 nan 0.000 0.431 51 Y N -0.874 119.269 120.300 -0.262 0.000 2.439 51 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 51 Y C 2.965 178.706 175.900 -0.265 0.000 1.130 51 Y CA 1.228 59.128 58.100 -0.333 0.000 1.254 51 Y CB -0.658 37.611 38.460 -0.318 0.000 1.000 51 Y HN 0.374 nan 8.280 nan 0.000 0.554 52 S N -1.038 114.622 115.700 -0.066 0.000 2.355 52 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 52 S C 2.147 176.635 174.600 -0.186 0.000 1.031 52 S CA 2.040 60.190 58.200 -0.083 0.000 0.993 52 S CB -0.552 62.619 63.200 -0.049 0.000 0.859 52 S HN 0.454 nan 8.310 nan 0.000 0.453 53 T N 3.065 117.467 114.554 -0.253 0.000 2.674 53 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 53 T C 1.768 175.980 174.700 -0.813 0.000 1.039 53 T CA 1.655 63.532 62.100 -0.371 0.000 1.150 53 T CB -0.561 68.131 68.868 -0.292 0.000 0.864 53 T HN 0.332 nan 8.240 nan 0.000 0.427 54 L N 0.464 121.106 121.223 -0.970 0.000 2.013 54 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 54 L C 2.532 178.903 176.870 -0.832 0.000 1.073 54 L CA 1.375 55.398 54.840 -1.362 0.000 0.753 54 L CB -0.691 40.453 42.059 -1.526 0.000 0.890 54 L HN 0.262 nan 8.230 nan 0.000 0.432 55 L N -0.326 120.637 121.223 -0.434 0.000 2.131 55 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 55 L C 2.758 179.607 176.870 -0.036 0.000 1.092 55 L CA 1.398 56.199 54.840 -0.064 0.000 0.759 55 L CB -0.581 41.502 42.059 0.041 0.000 0.903 55 L HN 0.408 nan 8.230 nan 0.000 0.435 56 S N -0.651 114.970 115.700 -0.130 0.000 2.515 56 S HA -0.097 4.372 4.470 -0.000 0.000 0.231 56 S C 1.688 176.389 174.600 0.169 0.000 0.987 56 S CA 0.353 58.554 58.200 0.001 0.000 0.936 56 S CB -0.473 62.717 63.200 -0.016 0.000 0.766 56 S HN 0.270 nan 8.310 nan 0.000 0.528 57 F N 2.453 122.417 119.950 0.025 0.000 2.546 57 F HA 0.236 4.763 4.527 -0.000 0.000 0.298 57 F C 2.352 178.192 175.800 0.068 0.000 1.120 57 F CA -0.135 57.890 58.000 0.042 0.000 1.456 57 F CB -0.989 38.044 39.000 0.056 0.000 1.088 57 F HN 0.344 nan 8.300 nan 0.000 0.572 58 R N 0.741 121.390 120.500 0.250 0.000 2.127 58 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 58 R C 1.627 177.992 176.300 0.109 0.000 1.134 58 R CA 1.869 58.068 56.100 0.164 0.000 0.975 58 R CB -0.247 30.134 30.300 0.135 0.000 0.865 58 R HN 0.096 nan 8.270 nan 0.000 0.447 59 D N 0.666 121.133 120.400 0.111 0.000 2.117 59 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 59 D C 1.289 177.620 176.300 0.051 0.000 0.982 59 D CA 1.196 55.238 54.000 0.069 0.000 0.828 59 D CB -0.273 40.568 40.800 0.068 0.000 0.967 59 D HN 0.348 nan 8.370 nan 0.000 0.464 60 D N 0.746 121.188 120.400 0.071 0.000 2.178 60 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 60 D C 2.001 178.294 176.300 -0.011 0.000 0.974 60 D CA 0.795 54.798 54.000 0.004 0.000 0.841 60 D CB -0.004 40.772 40.800 -0.041 0.000 0.953 60 D HN 0.112 nan 8.370 nan 0.000 0.478 61 A N 1.746 124.609 122.820 0.073 0.000 1.877 61 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 61 A C 2.080 179.725 177.584 0.102 0.000 1.186 61 A CA 1.145 53.277 52.037 0.158 0.000 0.620 61 A CB -0.340 18.792 19.000 0.220 0.000 0.822 61 A HN 0.030 nan 8.150 nan 0.000 0.443 62 E N -0.298 119.927 120.200 0.042 0.000 2.160 62 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 62 E C 1.975 178.568 176.600 -0.012 0.000 0.991 62 E CA 0.958 57.363 56.400 0.008 0.000 0.810 62 E CB -0.374 29.320 29.700 -0.011 0.000 0.742 62 E HN 0.667 nan 8.360 nan 0.000 0.466 63 L N 0.343 121.545 121.223 -0.035 0.000 2.156 63 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 63 L C 2.160 178.965 176.870 -0.108 0.000 1.095 63 L CA 0.695 55.501 54.840 -0.057 0.000 0.770 63 L CB 0.181 42.207 42.059 -0.055 0.000 0.914 63 L HN -0.052 nan 8.230 nan 0.000 0.439 64 V N -1.625 118.157 119.914 -0.221 0.000 2.795 64 V HA -0.072 4.048 4.120 -0.000 0.000 0.243 64 V C 1.291 177.105 176.094 -0.467 0.000 1.069 64 V CA 1.087 63.133 62.300 -0.423 0.000 1.089 64 V CB -0.082 31.298 31.823 -0.737 0.000 0.756 64 V HN 0.295 nan 8.190 nan 0.000 0.471 65 F N -1.083 118.805 119.950 -0.104 0.000 2.653 65 F HA 0.413 4.940 4.527 -0.000 0.000 0.304 65 F C 1.325 177.082 175.800 -0.071 0.000 1.092 65 F CA -0.130 57.731 58.000 -0.231 0.000 1.279 65 F CB -0.037 38.727 39.000 -0.393 0.000 1.044 65 F HN -0.052 nan 8.300 nan 0.000 0.564 66 I N -1.478 119.146 120.570 0.089 0.000 4.889 66 I HA -0.445 3.725 4.170 -0.000 0.000 0.039 66 I C 0.397 176.535 176.117 0.035 0.000 0.635 66 I CA 1.681 63.020 61.300 0.065 0.000 0.303 66 I CB -0.827 37.232 38.000 0.097 0.000 0.372 66 I HN 0.053 nan 8.210 nan 0.000 0.151 67 D N 2.180 122.601 120.400 0.035 0.000 2.473 67 D HA 0.419 5.059 4.640 -0.000 0.000 0.226 67 D C 0.907 177.172 176.300 -0.058 0.000 1.089 67 D CA -0.210 53.780 54.000 -0.016 0.000 0.883 67 D CB 0.683 41.481 40.800 -0.003 0.000 1.029 67 D HN 0.494 nan 8.370 nan 0.000 0.517 68 I N 1.306 121.795 120.570 -0.135 0.000 2.546 68 I HA -0.050 4.120 4.170 -0.000 0.000 0.255 68 I C 2.077 178.018 176.117 -0.293 0.000 1.163 68 I CA 0.272 61.435 61.300 -0.229 0.000 1.457 68 I CB 0.015 37.825 38.000 -0.317 0.000 1.092 68 I HN 0.102 nan 8.210 nan 0.000 0.434 69 R N 2.086 122.407 120.500 -0.298 0.000 2.070 69 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 69 R C 2.437 178.669 176.300 -0.112 0.000 1.138 69 R CA 2.675 58.681 56.100 -0.155 0.000 0.936 69 R CB -0.943 29.326 30.300 -0.053 0.000 0.839 69 R HN 0.513 nan 8.270 nan 0.000 0.429 70 E N 0.755 120.914 120.200 -0.068 0.000 2.204 70 E HA -0.097 4.252 4.350 -0.000 0.000 0.194 70 E C 1.788 178.377 176.600 -0.017 0.000 0.989 70 E CA 1.307 57.689 56.400 -0.031 0.000 0.824 70 E CB -0.702 28.997 29.700 -0.002 0.000 0.756 70 E HN 0.364 nan 8.360 nan 0.000 0.477 71 L N -0.144 121.060 121.223 -0.033 0.000 2.131 71 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 71 L C 2.566 179.463 176.870 0.045 0.000 1.087 71 L CA 1.222 56.050 54.840 -0.019 0.000 0.767 71 L CB -0.105 41.898 42.059 -0.093 0.000 0.917 71 L HN 0.209 nan 8.230 nan 0.000 0.441 72 V N -0.090 119.863 119.914 0.065 0.000 2.407 72 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 72 V C 2.568 178.868 176.094 0.343 0.000 1.055 72 V CA 1.819 64.296 62.300 0.294 0.000 1.049 72 V CB -0.615 31.250 31.823 0.070 0.000 0.662 72 V HN 0.452 nan 8.190 nan 0.000 0.455 73 K N -0.056 120.343 120.400 -0.001 0.000 2.026 73 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 73 K C 0.973 177.729 176.600 0.259 0.000 1.048 73 K CA 0.804 57.148 56.287 0.095 0.000 0.929 73 K CB -0.287 32.202 32.500 -0.019 0.000 0.713 73 K HN 0.452 nan 8.250 nan 0.000 0.439 77 W N 1.524 122.732 121.300 -0.153 0.000 2.611 77 W HA -0.085 4.575 4.660 -0.000 0.000 0.251 77 W C 1.622 178.029 176.519 -0.188 0.000 1.265 77 W CA 1.054 58.268 57.345 -0.217 0.000 1.295 77 W CB 0.050 29.229 29.460 -0.468 0.000 1.129 77 W HN 0.342 nan 8.180 nan 0.000 0.630 78 D N -0.838 119.560 120.400 -0.004 0.000 2.348 78 D HA -0.122 4.517 4.640 -0.000 0.000 0.216 78 D C -0.013 176.288 176.300 0.003 0.000 0.970 78 D CA 0.883 54.878 54.000 -0.009 0.000 0.889 78 D CB -0.266 40.515 40.800 -0.030 0.000 0.912 78 D HN 0.037 nan 8.370 nan 0.000 0.524 79 D N 0.088 120.475 120.400 -0.021 0.000 2.420 79 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 79 D C 1.085 177.366 176.300 -0.031 0.000 1.185 79 D CA -0.667 53.318 54.000 -0.026 0.000 0.904 79 D CB 1.585 42.357 40.800 -0.047 0.000 1.102 79 D HN -0.241 nan 8.370 nan 0.000 0.534 80 V N 3.996 123.926 119.914 0.027 0.000 2.287 80 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 80 V C 2.395 178.495 176.094 0.010 0.000 1.053 80 V CA 1.283 63.616 62.300 0.055 0.000 1.027 80 V CB -0.299 31.600 31.823 0.126 0.000 0.646 80 V HN 0.480 nan 8.190 nan 0.000 0.447 81 K N -0.018 120.384 120.400 0.004 0.000 2.044 81 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 81 K C 1.946 178.531 176.600 -0.025 0.000 1.049 81 K CA 2.037 58.322 56.287 -0.003 0.000 0.927 81 K CB -0.713 31.784 32.500 -0.005 0.000 0.713 81 K HN 0.527 nan 8.250 nan 0.000 0.443 82 D N 0.054 120.425 120.400 -0.049 0.000 2.149 82 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 82 D C 1.835 178.068 176.300 -0.112 0.000 0.972 82 D CA 0.727 54.685 54.000 -0.069 0.000 0.835 82 D CB -0.060 40.695 40.800 -0.076 0.000 0.966 82 D HN 0.096 nan 8.370 nan 0.000 0.476 83 C N 0.301 119.497 119.300 -0.174 0.000 2.413 83 C HA -0.021 4.439 4.460 -0.000 0.000 0.276 83 C C 2.869 177.766 174.990 -0.154 0.000 1.248 83 C CA 1.052 59.901 59.018 -0.283 0.000 1.742 83 C CB -1.193 26.276 27.740 -0.452 0.000 2.017 83 C HN 0.455 nan 8.230 nan 0.000 0.481 84 A N 0.111 122.891 122.820 -0.068 0.000 1.933 84 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 84 A C 2.087 179.674 177.584 0.006 0.000 1.175 84 A CA 1.558 53.591 52.037 -0.007 0.000 0.628 84 A CB -0.428 18.585 19.000 0.023 0.000 0.814 84 A HN 0.544 nan 8.150 nan 0.000 0.444 85 E N -0.010 120.184 120.200 -0.010 0.000 2.077 85 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 85 E C 1.903 178.515 176.600 0.020 0.000 0.989 85 E CA 1.017 57.419 56.400 0.003 0.000 0.800 85 E CB -0.393 29.301 29.700 -0.011 0.000 0.746 85 E HN 0.721 nan 8.360 nan 0.000 0.452 86 I N 0.631 121.202 120.570 0.001 0.000 2.179 86 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 86 I C 2.360 178.582 176.117 0.175 0.000 1.088 86 I CA 0.803 62.133 61.300 0.049 0.000 1.357 86 I CB -0.176 37.808 38.000 -0.027 0.000 1.051 86 I HN 0.051 nan 8.210 nan 0.000 0.409 87 I N 0.315 120.953 120.570 0.114 0.000 2.208 87 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 87 I C 2.390 178.680 176.117 0.288 0.000 1.097 87 I CA 1.452 62.887 61.300 0.225 0.000 1.363 87 I CB -0.471 37.600 38.000 0.118 0.000 1.051 87 I HN 0.173 nan 8.210 nan 0.000 0.413 88 R N -0.233 120.362 120.500 0.158 0.000 2.341 88 R HA -0.111 4.229 4.340 -0.000 0.000 0.213 88 R C 2.234 178.592 176.300 0.097 0.000 1.082 88 R CA 0.731 56.899 56.100 0.114 0.000 1.017 88 R CB -0.488 29.849 30.300 0.062 0.000 0.860 88 R HN 0.470 nan 8.270 nan 0.000 0.473 89 C N -0.556 118.815 119.300 0.119 0.000 2.446 89 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 89 C C 2.124 177.088 174.990 -0.044 0.000 1.275 89 C CA 0.494 59.511 59.018 -0.001 0.000 1.727 89 C CB -0.672 27.020 27.740 -0.081 0.000 2.010 89 C HN 0.454 nan 8.230 nan 0.000 0.486 90 Y N 0.465 120.812 120.300 0.078 0.000 2.206 90 Y HA 0.223 4.773 4.550 -0.000 0.000 0.292 90 Y C 1.230 177.118 175.900 -0.020 0.000 1.123 90 Y CA 0.782 58.904 58.100 0.036 0.000 1.142 90 Y CB -0.171 38.346 38.460 0.095 0.000 1.006 90 Y HN 0.138 nan 8.280 nan 0.000 0.518 91 I N 1.779 122.463 120.570 0.190 0.000 2.503 91 I HA 0.198 4.368 4.170 -0.000 0.000 0.277 91 I C -2.044 174.110 176.117 0.060 0.000 1.078 91 I CA -1.639 59.709 61.300 0.079 0.000 1.184 91 I CB 1.371 39.412 38.000 0.067 0.000 1.353 91 I HN -0.031 nan 8.210 nan 0.000 0.490 92 P HA 0.012 nan 4.420 nan 0.000 0.217 92 P C 0.033 177.339 177.300 0.011 0.000 1.154 92 P CA 0.923 64.034 63.100 0.019 0.000 0.841 92 P CB 0.183 31.884 31.700 0.001 0.000 0.790 93 D N -0.337 120.064 120.400 0.001 0.000 2.362 93 D HA -0.006 4.634 4.640 -0.000 0.000 0.242 93 D C 1.264 177.561 176.300 -0.005 0.000 1.132 93 D CA 0.058 54.055 54.000 -0.005 0.000 0.907 93 D CB 0.675 41.467 40.800 -0.013 0.000 1.195 93 D HN -0.036 nan 8.370 nan 0.000 0.429 94 E N 0.595 120.792 120.200 -0.006 0.000 2.152 94 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 94 E C 0.331 176.916 176.600 -0.026 0.000 0.983 94 E CA 0.767 57.162 56.400 -0.008 0.000 0.818 94 E CB 0.086 29.786 29.700 0.000 0.000 0.758 94 E HN 0.430 nan 8.360 nan 0.000 0.467 95 Q N 1.396 121.178 119.800 -0.029 0.000 2.369 95 Q HA 0.084 4.423 4.340 -0.000 0.000 0.247 95 Q C -0.924 175.051 176.000 -0.043 0.000 1.083 95 Q CA -0.096 55.682 55.803 -0.042 0.000 0.905 95 Q CB 0.298 29.014 28.738 -0.036 0.000 1.305 95 Q HN -0.023 nan 8.270 nan 0.000 0.465 96 K N 1.955 122.322 120.400 -0.055 0.000 2.098 96 K HA 0.337 4.657 4.320 -0.000 0.000 0.258 96 K C 0.069 176.629 176.600 -0.066 0.000 0.973 96 K CA -0.614 55.639 56.287 -0.057 0.000 0.898 96 K CB 1.267 33.729 32.500 -0.063 0.000 1.057 96 K HN 0.580 nan 8.250 nan 0.000 0.447 97 T N -1.713 112.800 114.554 -0.068 0.000 2.918 97 T HA 0.214 4.564 4.350 -0.000 0.000 0.283 97 T C 1.304 175.950 174.700 -0.090 0.000 1.001 97 T CA -0.796 61.262 62.100 -0.071 0.000 1.041 97 T CB 0.753 69.582 68.868 -0.066 0.000 1.028 97 T HN 0.649 nan 8.240 nan 0.000 0.511 98 I N 0.438 120.955 120.570 -0.088 0.000 2.315 98 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 98 I C 2.808 178.830 176.117 -0.157 0.000 1.125 98 I CA 1.390 62.623 61.300 -0.111 0.000 1.392 98 I CB -0.158 37.791 38.000 -0.085 0.000 1.065 98 I HN 0.784 nan 8.210 nan 0.000 0.424 99 R N 0.620 121.040 120.500 -0.132 0.000 2.073 99 R HA -0.158 4.182 4.340 -0.000 0.000 0.229 99 R C 2.070 178.271 176.300 -0.164 0.000 1.120 99 R CA 1.518 57.529 56.100 -0.148 0.000 0.967 99 R CB -0.123 30.111 30.300 -0.110 0.000 0.862 99 R HN 0.432 nan 8.270 nan 0.000 0.436 100 E N 0.283 120.400 120.200 -0.139 0.000 2.106 100 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 100 E C 1.980 178.513 176.600 -0.112 0.000 0.984 100 E CA 1.405 57.727 56.400 -0.130 0.000 0.806 100 E CB -0.061 29.582 29.700 -0.096 0.000 0.750 100 E HN 0.381 nan 8.360 nan 0.000 0.458 101 I N 0.848 121.339 120.570 -0.132 0.000 2.226 101 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 101 I C 2.305 178.304 176.117 -0.196 0.000 1.100 101 I CA 0.858 62.076 61.300 -0.138 0.000 1.374 101 I CB -0.115 37.794 38.000 -0.153 0.000 1.057 101 I HN -0.007 nan 8.210 nan 0.000 0.413 102 S N 0.760 116.246 115.700 -0.357 0.000 2.368 102 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 102 S C 2.304 176.757 174.600 -0.245 0.000 1.030 102 S CA 1.209 59.014 58.200 -0.657 0.000 0.999 102 S CB -0.432 62.201 63.200 -0.945 0.000 0.844 102 S HN 0.537 nan 8.310 nan 0.000 0.459 103 A N 1.710 124.455 122.820 -0.124 0.000 1.883 103 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 103 A C 2.085 179.815 177.584 0.243 0.000 1.186 103 A CA 1.418 53.478 52.037 0.038 0.000 0.624 103 A CB -0.801 18.118 19.000 -0.135 0.000 0.822 103 A HN 0.489 nan 8.150 nan 0.000 0.444 104 I N -0.454 120.225 120.570 0.181 0.000 2.226 104 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 104 I C 2.302 178.536 176.117 0.194 0.000 1.100 104 I CA 1.377 62.812 61.300 0.225 0.000 1.374 104 I CB -0.339 37.745 38.000 0.141 0.000 1.057 104 I HN 0.321 nan 8.210 nan 0.000 0.413 105 I N 0.609 121.282 120.570 0.172 0.000 2.252 105 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 105 I C 2.708 179.018 176.117 0.321 0.000 1.102 105 I CA 1.542 63.000 61.300 0.264 0.000 1.385 105 I CB -0.965 37.242 38.000 0.345 0.000 1.064 105 I HN 0.250 nan 8.210 nan 0.000 0.414 106 G N 1.311 110.304 108.800 0.323 0.000 2.446 106 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 106 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 106 G C 1.683 176.730 174.900 0.246 0.000 1.168 106 G CA 0.875 46.170 45.100 0.325 0.000 0.771 106 G HN 0.290 nan 8.290 nan 0.000 0.551 107 L N 0.403 121.755 121.223 0.215 0.000 2.046 107 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 107 L C 2.737 179.696 176.870 0.149 0.000 1.077 107 L CA 1.766 56.679 54.840 0.122 0.000 0.747 107 L CB -0.712 41.303 42.059 -0.075 0.000 0.896 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 C N -0.401 118.993 119.300 0.156 0.000 2.440 108 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 108 C C 2.992 177.984 174.990 0.004 0.000 1.295 108 C CA 0.540 59.624 59.018 0.109 0.000 1.738 108 C CB -1.506 26.318 27.740 0.141 0.000 1.987 108 C HN 0.724 nan 8.230 nan 0.000 0.492 109 A N -1.052 121.788 122.820 0.034 0.000 1.930 109 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 109 A C 1.945 179.477 177.584 -0.087 0.000 1.175 109 A CA 1.408 53.383 52.037 -0.104 0.000 0.627 109 A CB -0.831 18.110 19.000 -0.099 0.000 0.815 109 A HN 0.669 nan 8.150 nan 0.000 0.443 110 Y N 0.517 120.768 120.300 -0.081 0.000 2.163 110 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 110 Y C 2.647 178.467 175.900 -0.133 0.000 1.136 110 Y CA 1.251 59.294 58.100 -0.096 0.000 1.147 110 Y CB -0.395 38.037 38.460 -0.046 0.000 0.987 110 Y HN 0.307 nan 8.280 nan 0.000 0.509 111 A N 0.518 123.325 122.820 -0.022 0.000 1.940 111 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 111 A C 2.372 179.814 177.584 -0.237 0.000 1.176 111 A CA 2.017 53.913 52.037 -0.235 0.000 0.631 111 A CB -1.486 17.108 19.000 -0.676 0.000 0.814 111 A HN 0.609 nan 8.150 nan 0.000 0.446 112 A N -1.257 121.416 122.820 -0.245 0.000 1.930 112 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 112 A C 2.283 179.743 177.584 -0.207 0.000 1.175 112 A CA 2.172 54.086 52.037 -0.205 0.000 0.627 112 A CB -1.033 17.841 19.000 -0.209 0.000 0.815 112 A HN 0.438 nan 8.150 nan 0.000 0.443 113 T N -1.810 112.551 114.554 -0.322 0.000 2.812 113 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 113 T C 1.781 176.269 174.700 -0.354 0.000 1.042 113 T CA 1.402 63.266 62.100 -0.392 0.000 1.140 113 T CB -0.415 68.085 68.868 -0.613 0.000 0.870 113 T HN 0.538 nan 8.240 nan 0.000 0.445 114 Y N 0.196 120.139 120.300 -0.595 0.000 2.128 114 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 114 Y C 1.668 177.222 175.900 -0.578 0.000 1.154 114 Y CA 1.271 58.975 58.100 -0.661 0.000 1.149 114 Y CB -0.268 37.704 38.460 -0.814 0.000 0.976 114 Y HN 0.274 nan 8.280 nan 0.000 0.505 115 W N 0.414 121.605 121.300 -0.182 0.000 3.077 115 W HA 0.258 4.918 4.660 -0.000 0.000 0.266 115 W C 1.537 177.936 176.519 -0.199 0.000 1.300 115 W CA 0.215 57.450 57.345 -0.184 0.000 1.586 115 W CB -0.424 28.927 29.460 -0.181 0.000 1.103 115 W HN 0.046 nan 8.180 nan 0.000 0.652 116 G N 0.733 109.517 108.800 -0.027 0.000 2.636 116 G HA2 0.383 4.343 3.960 -0.000 0.000 0.246 116 G HA3 0.383 4.343 3.960 -0.000 0.000 0.246 116 G C 0.429 175.230 174.900 -0.164 0.000 1.216 116 G CA -0.046 45.011 45.100 -0.071 0.000 0.854 116 G HN 0.137 nan 8.290 nan 0.000 0.572 117 G N -1.213 107.407 108.800 -0.300 0.000 2.574 117 G HA2 0.388 4.348 3.960 -0.000 0.000 0.248 117 G HA3 0.388 4.348 3.960 -0.000 0.000 0.248 117 G C 0.681 175.345 174.900 -0.393 0.000 1.422 117 G CA 0.358 45.169 45.100 -0.480 0.000 1.051 117 G HN 0.608 nan 8.290 nan 0.000 0.560 118 E N -0.875 119.079 120.200 -0.410 0.000 2.045 118 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 118 E C 1.335 177.815 176.600 -0.200 0.000 0.968 118 E CA 1.362 57.619 56.400 -0.238 0.000 0.813 118 E CB 0.191 29.803 29.700 -0.145 0.000 0.780 118 E HN 0.462 nan 8.360 nan 0.000 0.455 119 D N -0.745 119.532 120.400 -0.205 0.000 2.433 119 D HA -0.001 4.638 4.640 -0.000 0.000 0.211 119 D C 0.092 176.184 176.300 -0.346 0.000 1.114 119 D CA -0.080 53.852 54.000 -0.114 0.000 0.837 119 D CB -0.073 40.736 40.800 0.016 0.000 0.984 119 D HN 0.292 nan 8.370 nan 0.000 0.505 120 H N -1.572 117.194 119.070 -0.508 0.000 2.895 120 H HA 0.515 5.070 4.556 -0.000 0.000 0.373 120 H C -3.259 171.742 175.328 -0.545 0.000 1.174 120 H CA -2.087 53.577 56.048 -0.641 0.000 1.144 120 H CB 1.418 30.998 29.762 -0.304 0.000 1.793 120 H HN -0.255 nan 8.280 nan 0.000 0.551 121 P HA 0.114 nan 4.420 nan 0.000 0.274 121 P C 0.026 177.329 177.300 0.006 0.000 1.256 121 P CA -0.019 63.001 63.100 -0.134 0.000 0.795 121 P CB 1.211 32.914 31.700 0.005 0.000 1.038 122 T N -3.868 110.702 114.554 0.027 0.000 2.926 122 T HA 0.302 4.652 4.350 -0.000 0.000 0.289 122 T C 1.294 176.023 174.700 0.048 0.000 1.054 122 T CA -0.505 61.634 62.100 0.065 0.000 1.015 122 T CB 0.567 69.482 68.868 0.078 0.000 1.167 122 T HN 0.185 nan 8.240 nan 0.000 0.526 123 S N 1.159 116.884 115.700 0.042 0.000 2.374 123 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 123 S C 1.948 176.551 174.600 0.004 0.000 1.037 123 S CA 1.451 59.676 58.200 0.041 0.000 1.024 123 S CB -0.633 62.583 63.200 0.027 0.000 0.861 123 S HN 0.745 nan 8.310 nan 0.000 0.456 124 N N 1.392 120.036 118.700 -0.093 0.000 2.142 124 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 124 N C 2.073 177.455 175.510 -0.213 0.000 1.023 124 N CA 1.451 54.345 53.050 -0.260 0.000 0.852 124 N CB -0.618 37.420 38.487 -0.748 0.000 0.998 124 N HN 0.565 nan 8.380 nan 0.000 0.424 125 S N 0.538 116.188 115.700 -0.083 0.000 2.383 125 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 125 S C 2.091 176.631 174.600 -0.101 0.000 1.026 125 S CA 0.606 58.763 58.200 -0.072 0.000 0.981 125 S CB -0.607 62.585 63.200 -0.013 0.000 0.818 125 S HN 0.226 nan 8.310 nan 0.000 0.472 126 L N 1.507 122.699 121.223 -0.052 0.000 2.056 126 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 126 L C 2.524 179.241 176.870 -0.255 0.000 1.078 126 L CA 1.251 56.021 54.840 -0.116 0.000 0.749 126 L CB -0.795 41.300 42.059 0.059 0.000 0.901 126 L HN 0.297 nan 8.230 nan 0.000 0.433 127 N N 0.324 119.041 118.700 0.027 0.000 2.272 127 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 127 N C 1.816 177.438 175.510 0.186 0.000 1.014 127 N CA 1.341 54.529 53.050 0.231 0.000 0.870 127 N CB -0.255 38.397 38.487 0.275 0.000 0.975 127 N HN 0.320 nan 8.380 nan 0.000 0.433 128 A N 0.713 123.545 122.820 0.020 0.000 1.940 128 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 128 A C 2.164 179.758 177.584 0.016 0.000 1.176 128 A CA 0.956 52.996 52.037 0.005 0.000 0.631 128 A CB -0.640 18.174 19.000 -0.311 0.000 0.814 128 A HN 0.252 nan 8.150 nan 0.000 0.446 129 L N -1.316 119.803 121.223 -0.174 0.000 2.046 129 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 129 L C 1.982 178.771 176.870 -0.135 0.000 1.077 129 L CA 1.954 56.655 54.840 -0.232 0.000 0.747 129 L CB -0.814 40.956 42.059 -0.482 0.000 0.896 129 L HN 0.350 nan 8.230 nan 0.000 0.432 130 F N -1.357 118.678 119.950 0.141 0.000 2.367 130 F HA 0.095 4.621 4.527 -0.000 0.000 0.298 130 F C 1.573 177.454 175.800 0.136 0.000 1.094 130 F CA -0.284 57.792 58.000 0.126 0.000 1.409 130 F CB -1.318 37.743 39.000 0.102 0.000 1.064 130 F HN -0.228 nan 8.300 nan 0.000 0.528 137 N N 0.567 119.230 118.700 -0.062 0.000 2.604 137 N HA 0.299 5.039 4.740 -0.000 0.000 0.297 137 N C 0.685 176.318 175.510 0.205 0.000 1.266 137 N CA -0.519 52.616 53.050 0.142 0.000 0.961 137 N CB 0.270 38.840 38.487 0.138 0.000 1.166 137 N HN 0.605 nan 8.380 nan 0.000 0.601 138 Y N -1.691 118.730 120.300 0.203 0.000 2.293 138 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 138 Y C 1.614 177.613 175.900 0.165 0.000 1.137 138 Y CA 0.629 58.896 58.100 0.277 0.000 1.202 138 Y CB -1.152 37.402 38.460 0.157 0.000 0.990 138 Y HN 0.178 nan 8.280 nan 0.000 0.537 139 V N 1.418 120.984 119.914 -0.580 0.000 2.515 139 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 139 V C 1.823 177.804 176.094 -0.189 0.000 1.058 139 V CA 2.104 64.140 62.300 -0.439 0.000 1.064 139 V CB -0.591 30.938 31.823 -0.489 0.000 0.675 139 V HN 0.386 nan 8.190 nan 0.000 0.461 140 D N -0.818 119.466 120.400 -0.194 0.000 2.149 140 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 140 D C 2.026 178.224 176.300 -0.170 0.000 0.972 140 D CA 1.230 55.103 54.000 -0.211 0.000 0.835 140 D CB -0.210 40.406 40.800 -0.308 0.000 0.966 140 D HN 0.507 nan 8.370 nan 0.000 0.476 141 Y N 1.325 121.642 120.300 0.028 0.000 2.293 141 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 141 Y C 2.065 178.011 175.900 0.077 0.000 1.137 141 Y CA 0.709 58.847 58.100 0.063 0.000 1.202 141 Y CB -0.483 38.018 38.460 0.068 0.000 0.990 141 Y HN -0.052 nan 8.280 nan 0.000 0.537 142 N N -0.054 118.745 118.700 0.166 0.000 2.244 142 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 142 N C 1.767 177.386 175.510 0.181 0.000 1.016 142 N CA 1.209 54.345 53.050 0.144 0.000 0.866 142 N CB -0.314 38.212 38.487 0.065 0.000 0.980 142 N HN 0.332 nan 8.380 nan 0.000 0.430 143 I N -0.271 120.355 120.570 0.093 0.000 2.235 143 I HA -0.128 4.042 4.170 -0.000 0.000 0.241 143 I C 1.802 177.960 176.117 0.069 0.000 1.085 143 I CA 0.576 61.908 61.300 0.054 0.000 1.378 143 I CB -0.087 37.903 38.000 -0.016 0.000 1.076 143 I HN 0.022 nan 8.210 nan 0.000 0.415 144 I N 0.647 121.257 120.570 0.068 0.000 2.756 144 I HA -0.278 3.892 4.170 -0.000 0.000 0.262 144 I C 2.057 178.273 176.117 0.165 0.000 1.225 144 I CA 1.118 62.458 61.300 0.066 0.000 1.472 144 I CB -0.575 37.452 38.000 0.045 0.000 1.094 144 I HN 0.123 nan 8.210 nan 0.000 0.454 145 F N 1.596 121.585 119.950 0.065 0.000 2.250 145 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 145 F C 2.174 178.001 175.800 0.045 0.000 1.077 145 F CA 1.399 59.437 58.000 0.063 0.000 1.348 145 F CB -0.338 38.700 39.000 0.063 0.000 1.040 145 F HN 0.035 nan 8.300 nan 0.000 0.509 146 R N 0.906 121.356 120.500 -0.084 0.000 2.280 146 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 146 R C 0.833 177.047 176.300 -0.143 0.000 1.043 146 R CA 0.408 56.400 56.100 -0.179 0.000 1.006 146 R CB -0.676 29.590 30.300 -0.056 0.000 0.885 146 R HN 0.341 nan 8.270 nan 0.000 0.467 149 N N 0.000 118.497 118.700 -0.338 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 38.356 38.487 -0.219 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667