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_C 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 0.000 175.392 175.328 0.107 0.000 0.993 8 H CA 0.000 56.088 56.048 0.067 0.000 1.023 8 H CB 0.000 29.800 29.762 0.064 0.000 1.292 9 V N 2.016 122.037 119.914 0.179 0.000 3.103 9 V HA 0.355 4.475 4.120 0.000 0.000 0.318 9 V C 0.047 176.290 176.094 0.248 0.000 1.114 9 V CA -1.081 61.344 62.300 0.208 0.000 1.020 9 V CB 1.855 33.746 31.823 0.114 0.000 1.085 9 V HN 0.603 nan 8.190 nan 0.000 0.446 10 F N 1.998 122.050 119.950 0.171 0.000 2.538 10 F HA 0.352 4.879 4.527 -0.000 0.000 0.371 10 F C 0.620 176.532 175.800 0.187 0.000 1.087 10 F CA 0.426 58.552 58.000 0.210 0.000 1.250 10 F CB 0.789 40.001 39.000 0.354 0.000 1.110 10 F HN 0.404 nan 8.300 nan 0.000 0.570 11 S N 8.165 123.454 115.700 -0.684 0.000 2.601 11 S HA 0.520 4.990 4.470 0.000 0.000 0.312 11 S C -2.662 171.373 174.600 -0.942 0.000 1.107 11 S CA -1.640 56.190 58.200 -0.617 0.000 1.129 11 S CB 0.245 63.270 63.200 -0.292 0.000 0.982 11 S HN 0.445 nan 8.310 nan 0.000 0.469 12 P HA 0.206 nan 4.420 nan 0.000 0.266 12 P C 1.023 178.136 177.300 -0.312 0.000 1.195 12 P CA 0.198 63.021 63.100 -0.462 0.000 0.768 12 P CB 0.459 32.064 31.700 -0.158 0.000 0.838 13 Q N 1.661 121.333 119.800 -0.213 0.000 2.135 13 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 13 Q C 1.189 176.922 176.000 -0.444 0.000 0.981 13 Q CA 2.117 57.708 55.803 -0.355 0.000 0.856 13 Q CB -1.632 26.830 28.738 -0.459 0.000 0.902 13 Q HN 0.739 nan 8.270 nan 0.000 0.425 14 H N -2.171 116.867 119.070 -0.053 0.000 2.520 14 H HA 0.270 4.826 4.556 0.001 0.000 0.284 14 H C 1.967 177.187 175.328 -0.179 0.000 1.037 14 H CA -0.123 55.900 56.048 -0.041 0.000 1.168 14 H CB -0.222 29.582 29.762 0.071 0.000 1.497 14 H HN 0.615 nan 8.280 nan 0.000 0.547 15 c N 0.526 118.927 118.600 -0.332 0.000 2.363 15 c HA -0.198 4.373 4.570 0.000 0.000 0.274 15 c C 2.950 176.734 174.090 -0.509 0.000 1.183 15 c CA 2.003 57.892 56.329 -0.734 0.000 1.771 15 c CB -1.069 41.081 42.510 -0.599 0.000 2.059 15 c HN 0.783 nan 8.230 nan 0.000 0.455 16 G N -1.361 107.271 108.800 -0.279 0.000 2.623 16 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 16 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 16 G C 0.632 175.470 174.900 -0.103 0.000 1.138 16 G CA 0.646 45.638 45.100 -0.179 0.000 0.794 16 G HN 0.647 nan 8.290 nan 0.000 0.535 17 C N 1.098 120.363 119.300 -0.058 0.000 2.665 17 C HA 0.164 4.624 4.460 0.000 0.000 0.416 17 C C 1.263 176.256 174.990 0.006 0.000 1.305 17 C CA -0.019 59.005 59.018 0.009 0.000 1.903 17 C CB 0.804 28.604 27.740 0.100 0.000 2.704 17 C HN 0.430 nan 8.230 nan 0.000 0.629 18 D N 0.345 120.747 120.400 0.003 0.000 2.389 18 D HA 0.166 4.806 4.640 0.000 0.000 0.206 18 D C 0.768 177.061 176.300 -0.011 0.000 1.055 18 D CA 0.681 54.675 54.000 -0.010 0.000 0.856 18 D CB 0.312 41.103 40.800 -0.015 0.000 0.957 18 D HN 0.558 nan 8.370 nan 0.000 0.509 19 R N -0.895 119.610 120.500 0.008 0.000 2.728 19 R HA 0.477 4.817 4.340 0.000 0.000 0.274 19 R C -1.212 175.115 176.300 0.045 0.000 1.030 19 R CA -0.726 55.374 56.100 0.001 0.000 0.876 19 R CB 1.539 31.833 30.300 -0.010 0.000 1.259 19 R HN -0.142 nan 8.270 nan 0.000 0.468 20 L N 0.246 121.503 121.223 0.057 0.000 2.334 20 L HA 0.436 4.776 4.340 0.000 0.000 0.275 20 L C 0.706 177.701 176.870 0.209 0.000 1.036 20 L CA -0.365 54.561 54.840 0.143 0.000 0.807 20 L CB 1.982 44.172 42.059 0.218 0.000 1.231 20 L HN 0.766 nan 8.230 nan 0.000 0.438 21 T N -0.492 114.178 114.554 0.192 0.000 2.904 21 T HA -0.026 4.324 4.350 0.000 0.000 0.243 21 T C 0.736 175.555 174.700 0.197 0.000 1.024 21 T CA 0.380 62.584 62.100 0.174 0.000 1.158 21 T CB 0.237 69.172 68.868 0.112 0.000 0.867 21 T HN 0.509 nan 8.240 nan 0.000 0.429 22 S N -0.005 115.753 115.700 0.097 0.000 2.617 22 S HA 0.433 4.903 4.470 0.000 0.000 0.283 22 S C 0.886 175.315 174.600 -0.285 0.000 1.189 22 S CA -0.688 57.485 58.200 -0.046 0.000 1.036 22 S CB 0.764 63.943 63.200 -0.036 0.000 1.014 22 S HN 0.365 nan 8.310 nan 0.000 0.522 23 I N 1.945 122.150 120.570 -0.608 0.000 3.291 23 I HA -0.022 4.148 4.170 0.000 0.000 0.279 23 I C 0.584 176.477 176.117 -0.373 0.000 1.294 23 I CA 0.914 61.670 61.300 -0.907 0.000 1.428 23 I CB 0.002 37.491 38.000 -0.852 0.000 1.070 23 I HN 0.609 nan 8.210 nan 0.000 0.478 24 D N 0.772 121.040 120.400 -0.220 0.000 2.277 24 D HA -0.110 4.530 4.640 0.000 0.000 0.208 24 D C 1.302 177.549 176.300 -0.088 0.000 0.962 24 D CA 0.755 54.680 54.000 -0.124 0.000 0.865 24 D CB -0.139 40.617 40.800 -0.073 0.000 0.939 24 D HN 0.371 nan 8.370 nan 0.000 0.510 25 D N 0.051 120.407 120.400 -0.073 0.000 2.355 25 D HA -0.026 4.614 4.640 0.000 0.000 0.218 25 D C 2.090 178.335 176.300 -0.092 0.000 1.004 25 D CA 0.087 54.067 54.000 -0.032 0.000 0.880 25 D CB 0.521 41.324 40.800 0.004 0.000 0.911 25 D HN 0.070 nan 8.370 nan 0.000 0.528 26 V N 0.715 120.577 119.914 -0.088 0.000 2.358 26 V HA -0.194 3.926 4.120 0.000 0.000 0.246 26 V C 2.552 178.624 176.094 -0.037 0.000 1.047 26 V CA 1.411 63.707 62.300 -0.007 0.000 1.035 26 V CB -0.352 31.523 31.823 0.087 0.000 0.658 26 V HN 0.117 nan 8.190 nan 0.000 0.452 27 R N -0.427 119.936 120.500 -0.228 0.000 2.073 27 R HA -0.144 4.196 4.340 0.000 0.000 0.229 27 R C 2.472 178.752 176.300 -0.032 0.000 1.120 27 R CA 1.363 57.287 56.100 -0.294 0.000 0.967 27 R CB -0.274 29.719 30.300 -0.512 0.000 0.862 27 R HN 0.467 nan 8.270 nan 0.000 0.436 28 Q N 0.118 119.920 119.800 0.004 0.000 2.135 28 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 28 Q C 2.202 178.313 176.000 0.186 0.000 0.981 28 Q CA 1.747 57.618 55.803 0.113 0.000 0.856 28 Q CB -0.219 28.610 28.738 0.153 0.000 0.902 28 Q HN 0.476 nan 8.270 nan 0.000 0.425 29 C N -0.147 119.218 119.300 0.108 0.000 2.489 29 C HA -0.044 4.416 4.460 0.000 0.000 0.279 29 C C 2.703 177.812 174.990 0.199 0.000 1.266 29 C CA 0.324 59.410 59.018 0.113 0.000 1.707 29 C CB -1.076 26.568 27.740 -0.161 0.000 2.059 29 C HN 0.519 nan 8.230 nan 0.000 0.481 30 L N 0.564 121.901 121.223 0.189 0.000 2.046 30 L HA -0.132 4.208 4.340 0.000 0.000 0.208 30 L C 2.820 179.871 176.870 0.302 0.000 1.077 30 L CA 2.105 57.111 54.840 0.277 0.000 0.747 30 L CB -1.236 41.014 42.059 0.317 0.000 0.896 30 L HN 0.398 nan 8.230 nan 0.000 0.432 31 T N -0.508 114.193 114.554 0.245 0.000 2.652 31 T HA -0.225 4.125 4.350 0.000 0.000 0.267 31 T C 1.766 176.627 174.700 0.269 0.000 1.039 31 T CA 1.628 63.857 62.100 0.214 0.000 1.153 31 T CB -0.161 68.805 68.868 0.163 0.000 0.863 31 T HN 0.386 nan 8.240 nan 0.000 0.428 32 E N -0.405 120.003 120.200 0.347 0.000 2.150 32 E HA -0.119 4.231 4.350 0.000 0.000 0.193 32 E C 1.902 178.876 176.600 0.622 0.000 0.985 32 E CA 0.713 57.423 56.400 0.518 0.000 0.814 32 E CB -0.180 29.887 29.700 0.612 0.000 0.752 32 E HN 0.555 nan 8.360 nan 0.000 0.466 33 Y N 1.555 122.066 120.300 0.352 0.000 2.114 33 Y HA -0.233 4.317 4.550 -0.001 0.000 0.284 33 Y C 1.894 178.012 175.900 0.364 0.000 1.143 33 Y CA 1.303 59.565 58.100 0.270 0.000 1.135 33 Y CB -0.187 38.224 38.460 -0.081 0.000 0.980 33 Y HN -0.043 nan 8.280 nan 0.000 0.499 34 I N -0.334 120.254 120.570 0.031 0.000 2.286 34 I HA -0.294 3.876 4.170 0.000 0.000 0.248 34 I C 2.299 178.417 176.117 0.001 0.000 1.115 34 I CA 1.590 62.822 61.300 -0.113 0.000 1.392 34 I CB -1.623 36.372 38.000 -0.007 0.000 1.065 34 I HN 0.348 nan 8.210 nan 0.000 0.418 35 Y N 0.510 120.835 120.300 0.041 0.000 2.200 35 Y HA -0.285 4.265 4.550 -0.000 0.000 0.290 35 Y C 2.663 178.627 175.900 0.106 0.000 1.137 35 Y CA 1.552 59.663 58.100 0.018 0.000 1.163 35 Y CB -0.694 37.721 38.460 -0.074 0.000 0.988 35 Y HN 0.208 nan 8.280 nan 0.000 0.518 36 W N 1.054 122.390 121.300 0.059 0.000 2.374 36 W HA -0.166 4.494 4.660 -0.000 0.000 0.288 36 W C 2.015 178.504 176.519 -0.049 0.000 1.218 36 W CA 2.067 59.447 57.345 0.058 0.000 1.245 36 W CB -0.410 29.276 29.460 0.376 0.000 1.126 36 W HN -0.011 nan 8.180 nan 0.000 0.545 37 S N 0.117 115.766 115.700 -0.086 0.000 2.547 37 S HA -0.146 4.324 4.470 0.000 0.000 0.235 37 S C 1.808 176.251 174.600 -0.262 0.000 0.980 37 S CA 1.164 59.141 58.200 -0.372 0.000 0.941 37 S CB -0.349 62.604 63.200 -0.412 0.000 0.763 37 S HN 0.276 nan 8.310 nan 0.000 0.532 38 S N 0.532 116.098 115.700 -0.223 0.000 2.357 38 S HA -0.028 4.442 4.470 0.000 0.000 0.221 38 S C 1.400 176.054 174.600 0.091 0.000 1.031 38 S CA 1.426 59.570 58.200 -0.093 0.000 0.982 38 S CB -0.094 63.033 63.200 -0.121 0.000 0.853 38 S HN 0.930 nan 8.310 nan 0.000 0.458 39 Y N -3.537 116.608 120.300 -0.259 0.000 2.592 39 Y HA 0.523 5.073 4.550 -0.000 0.000 0.309 39 Y C 1.384 176.909 175.900 -0.626 0.000 0.928 39 Y CA -0.160 57.655 58.100 -0.476 0.000 0.941 39 Y CB -0.434 37.815 38.460 -0.352 0.000 1.422 39 Y HN 0.015 nan 8.280 nan 0.000 0.579 40 A N 1.494 123.481 122.820 -1.389 0.000 2.125 40 A HA -0.086 4.234 4.320 0.000 0.000 0.219 40 A C 1.750 178.863 177.584 -0.785 0.000 1.156 40 A CA 1.621 53.089 52.037 -0.949 0.000 0.671 40 A CB -1.437 17.224 19.000 -0.565 0.000 0.794 40 A HN 0.875 nan 8.150 nan 0.000 0.459 41 Y N 0.288 119.882 120.300 -1.177 0.000 2.421 41 Y HA -0.081 4.470 4.550 0.000 0.000 0.292 41 Y C 1.945 177.598 175.900 -0.412 0.000 1.136 41 Y CA 0.957 58.309 58.100 -1.246 0.000 1.255 41 Y CB -0.458 37.029 38.460 -1.621 0.000 0.991 41 Y HN 0.384 nan 8.280 nan 0.000 0.552 42 R N -0.177 119.838 120.500 -0.808 0.000 2.246 42 R HA 0.153 4.493 4.340 0.000 0.000 0.199 42 R C 0.461 176.634 176.300 -0.212 0.000 0.984 42 R CA 0.860 56.690 56.100 -0.450 0.000 1.015 42 R CB -0.205 29.752 30.300 -0.572 0.000 0.930 42 R HN 0.250 nan 8.270 nan 0.000 0.475 43 N N 0.543 119.128 118.700 -0.190 0.000 2.210 43 N HA 0.041 4.782 4.740 0.000 0.000 0.203 43 N C -0.410 175.098 175.510 -0.003 0.000 1.175 43 N CA 0.071 53.074 53.050 -0.078 0.000 0.894 43 N CB 0.865 39.313 38.487 -0.065 0.000 1.041 43 N HN 0.080 nan 8.380 nan 0.000 0.506 44 R N 1.217 121.758 120.500 0.068 0.000 2.451 44 R HA 0.232 4.572 4.340 0.000 0.000 0.307 44 R C -1.052 175.428 176.300 0.299 0.000 0.965 44 R CA -0.460 55.740 56.100 0.167 0.000 0.865 44 R CB 0.768 31.195 30.300 0.212 0.000 1.174 44 R HN -0.170 nan 8.270 nan 0.000 0.455 45 Q N 2.900 122.796 119.800 0.159 0.000 2.261 45 Q HA 0.264 4.604 4.340 0.000 0.000 0.252 45 Q C -0.779 175.240 176.000 0.030 0.000 0.915 45 Q CA -0.222 55.682 55.803 0.168 0.000 0.915 45 Q CB 1.833 30.627 28.738 0.093 0.000 1.204 45 Q HN 0.630 nan 8.270 nan 0.000 0.421 46 c N 2.029 120.619 118.600 -0.017 0.000 2.301 46 c HA 0.524 5.094 4.570 0.000 0.000 0.313 46 c C 1.281 175.283 174.090 -0.147 0.000 1.121 46 c CA -0.526 55.622 56.329 -0.301 0.000 1.507 46 c CB -0.172 41.772 42.510 -0.943 0.000 1.975 46 c HN 0.896 nan 8.230 nan 0.000 0.425 47 A N 2.080 124.836 122.820 -0.106 0.000 2.218 47 A HA 0.403 4.723 4.320 0.000 0.000 0.209 47 A C 1.382 178.936 177.584 -0.049 0.000 1.168 47 A CA 0.636 52.645 52.037 -0.046 0.000 0.804 47 A CB -0.357 18.622 19.000 -0.035 0.000 0.834 47 A HN 0.911 nan 8.150 nan 0.000 0.482 48 G N -0.944 107.805 108.800 -0.085 0.000 2.670 48 G HA2 0.128 4.088 3.960 0.000 0.000 0.233 48 G HA3 0.128 4.088 3.960 0.000 0.000 0.233 48 G C 0.489 175.376 174.900 -0.023 0.000 1.251 48 G CA -0.063 45.004 45.100 -0.054 0.000 0.849 48 G HN 0.538 nan 8.290 nan 0.000 0.588 49 Q N 0.077 119.862 119.800 -0.025 0.000 2.297 49 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 49 Q C 2.459 178.428 176.000 -0.053 0.000 0.962 49 Q CA 0.397 56.179 55.803 -0.035 0.000 0.879 49 Q CB -0.125 28.592 28.738 -0.034 0.000 0.947 49 Q HN 0.505 nan 8.270 nan 0.000 0.462 50 L N -0.544 120.660 121.223 -0.030 0.000 1.994 50 L HA -0.188 4.152 4.340 0.000 0.000 0.208 50 L C 1.747 178.541 176.870 -0.126 0.000 1.071 50 L CA 1.865 56.673 54.840 -0.055 0.000 0.745 50 L CB -0.539 41.536 42.059 0.027 0.000 0.892 50 L HN 0.129 nan 8.230 nan 0.000 0.431 51 Y N -0.876 119.267 120.300 -0.261 0.000 2.439 51 Y HA -0.127 4.424 4.550 0.001 0.000 0.292 51 Y C 2.969 178.711 175.900 -0.264 0.000 1.130 51 Y CA 1.238 59.139 58.100 -0.331 0.000 1.254 51 Y CB -0.669 37.601 38.460 -0.317 0.000 1.000 51 Y HN 0.374 nan 8.280 nan 0.000 0.554 52 S N -1.065 114.596 115.700 -0.065 0.000 2.355 52 S HA -0.183 4.287 4.470 0.000 0.000 0.222 52 S C 2.138 176.627 174.600 -0.185 0.000 1.031 52 S CA 2.031 60.182 58.200 -0.081 0.000 0.993 52 S CB -0.522 62.649 63.200 -0.047 0.000 0.859 52 S HN 0.455 nan 8.310 nan 0.000 0.453 53 T N 3.025 117.426 114.554 -0.255 0.000 2.674 53 T HA 0.021 4.371 4.350 0.000 0.000 0.265 53 T C 1.767 175.983 174.700 -0.807 0.000 1.039 53 T CA 1.589 63.466 62.100 -0.371 0.000 1.150 53 T CB -0.533 68.158 68.868 -0.295 0.000 0.864 53 T HN 0.326 nan 8.240 nan 0.000 0.427 54 L N 0.516 121.157 121.223 -0.969 0.000 1.990 54 L HA -0.133 4.207 4.340 0.000 0.000 0.213 54 L C 2.531 178.904 176.870 -0.829 0.000 1.072 54 L CA 1.400 55.419 54.840 -1.367 0.000 0.755 54 L CB -0.707 40.423 42.059 -1.547 0.000 0.889 54 L HN 0.264 nan 8.230 nan 0.000 0.432 55 L N -0.310 120.656 121.223 -0.428 0.000 2.127 55 L HA -0.196 4.144 4.340 0.000 0.000 0.211 55 L C 2.767 179.618 176.870 -0.031 0.000 1.089 55 L CA 1.418 56.223 54.840 -0.058 0.000 0.757 55 L CB -0.608 41.479 42.059 0.047 0.000 0.899 55 L HN 0.412 nan 8.230 nan 0.000 0.434 56 S N -0.614 115.011 115.700 -0.125 0.000 2.507 56 S HA -0.105 4.365 4.470 0.000 0.000 0.235 56 S C 1.710 176.413 174.600 0.172 0.000 0.988 56 S CA 0.381 58.584 58.200 0.005 0.000 0.944 56 S CB -0.487 62.707 63.200 -0.011 0.000 0.762 56 S HN 0.270 nan 8.310 nan 0.000 0.526 57 F N 2.471 122.436 119.950 0.024 0.000 2.546 57 F HA 0.216 4.744 4.527 0.002 0.000 0.298 57 F C 2.367 178.207 175.800 0.067 0.000 1.120 57 F CA -0.060 57.964 58.000 0.040 0.000 1.456 57 F CB -0.994 38.038 39.000 0.054 0.000 1.088 57 F HN 0.347 nan 8.300 nan 0.000 0.572 58 R N 0.728 121.377 120.500 0.250 0.000 2.127 58 R HA -0.168 4.172 4.340 0.000 0.000 0.238 58 R C 1.633 177.997 176.300 0.108 0.000 1.134 58 R CA 1.865 58.063 56.100 0.164 0.000 0.975 58 R CB -0.252 30.130 30.300 0.136 0.000 0.865 58 R HN 0.093 nan 8.270 nan 0.000 0.447 59 D N 0.648 121.114 120.400 0.110 0.000 2.144 59 D HA -0.140 4.500 4.640 0.000 0.000 0.200 59 D C 1.261 177.590 176.300 0.048 0.000 0.978 59 D CA 1.181 55.221 54.000 0.067 0.000 0.833 59 D CB -0.252 40.588 40.800 0.066 0.000 0.961 59 D HN 0.350 nan 8.370 nan 0.000 0.470 60 D N 0.668 121.109 120.400 0.068 0.000 2.183 60 D HA -0.048 4.592 4.640 0.000 0.000 0.203 60 D C 1.998 178.288 176.300 -0.016 0.000 0.969 60 D CA 0.724 54.724 54.000 -0.000 0.000 0.842 60 D CB 0.027 40.800 40.800 -0.046 0.000 0.957 60 D HN 0.105 nan 8.370 nan 0.000 0.484 61 A N 1.793 124.654 122.820 0.068 0.000 1.858 61 A HA -0.183 4.137 4.320 0.000 0.000 0.216 61 A C 2.081 179.722 177.584 0.095 0.000 1.190 61 A CA 1.159 53.288 52.037 0.152 0.000 0.617 61 A CB -0.355 18.773 19.000 0.213 0.000 0.827 61 A HN 0.027 nan 8.150 nan 0.000 0.443 62 E N -0.294 119.929 120.200 0.038 0.000 2.160 62 E HA -0.188 4.162 4.350 0.000 0.000 0.195 62 E C 1.990 178.580 176.600 -0.017 0.000 0.991 62 E CA 1.012 57.414 56.400 0.004 0.000 0.810 62 E CB -0.398 29.294 29.700 -0.013 0.000 0.742 62 E HN 0.664 nan 8.360 nan 0.000 0.466 63 L N 0.370 121.570 121.223 -0.039 0.000 2.141 63 L HA -0.127 4.213 4.340 0.000 0.000 0.209 63 L C 2.185 178.987 176.870 -0.114 0.000 1.094 63 L CA 0.725 55.529 54.840 -0.061 0.000 0.763 63 L CB 0.163 42.187 42.059 -0.058 0.000 0.908 63 L HN -0.049 nan 8.230 nan 0.000 0.437 64 V N -1.594 118.182 119.914 -0.231 0.000 2.685 64 V HA -0.083 4.037 4.120 0.000 0.000 0.244 64 V C 1.324 177.124 176.094 -0.489 0.000 1.054 64 V CA 1.137 63.175 62.300 -0.436 0.000 1.076 64 V CB -0.117 31.255 31.823 -0.752 0.000 0.725 64 V HN 0.301 nan 8.190 nan 0.000 0.467 65 F N -1.152 118.730 119.950 -0.113 0.000 2.653 65 F HA 0.412 4.938 4.527 -0.000 0.000 0.304 65 F C 1.330 177.082 175.800 -0.080 0.000 1.092 65 F CA -0.117 57.736 58.000 -0.245 0.000 1.279 65 F CB -0.012 38.748 39.000 -0.400 0.000 1.044 65 F HN -0.053 nan 8.300 nan 0.000 0.564 66 I N -1.486 119.133 120.570 0.081 0.000 4.875 66 I HA -0.441 3.729 4.170 0.000 0.000 0.039 66 I C 0.374 176.510 176.117 0.031 0.000 0.634 66 I CA 1.678 63.014 61.300 0.060 0.000 0.354 66 I CB -0.823 37.233 38.000 0.093 0.000 0.404 66 I HN 0.053 nan 8.210 nan 0.000 0.151 67 D N 2.176 122.595 120.400 0.032 0.000 2.473 67 D HA 0.424 5.065 4.640 0.000 0.000 0.226 67 D C 0.904 177.167 176.300 -0.060 0.000 1.089 67 D CA -0.221 53.768 54.000 -0.019 0.000 0.883 67 D CB 0.695 41.492 40.800 -0.006 0.000 1.029 67 D HN 0.495 nan 8.370 nan 0.000 0.517 68 I N 1.294 121.783 120.570 -0.136 0.000 2.546 68 I HA -0.050 4.120 4.170 0.000 0.000 0.255 68 I C 2.080 178.020 176.117 -0.295 0.000 1.163 68 I CA 0.279 61.442 61.300 -0.228 0.000 1.457 68 I CB 0.009 37.820 38.000 -0.314 0.000 1.092 68 I HN 0.103 nan 8.210 nan 0.000 0.434 69 R N 2.074 122.392 120.500 -0.303 0.000 2.070 69 R HA -0.177 4.163 4.340 0.000 0.000 0.233 69 R C 2.431 178.662 176.300 -0.115 0.000 1.137 69 R CA 2.648 58.652 56.100 -0.161 0.000 0.945 69 R CB -0.924 29.342 30.300 -0.057 0.000 0.845 69 R HN 0.516 nan 8.270 nan 0.000 0.430 70 E N 0.758 120.915 120.200 -0.071 0.000 2.204 70 E HA -0.095 4.255 4.350 0.000 0.000 0.194 70 E C 1.792 178.380 176.600 -0.019 0.000 0.989 70 E CA 1.296 57.676 56.400 -0.033 0.000 0.824 70 E CB -0.709 28.988 29.700 -0.004 0.000 0.756 70 E HN 0.357 nan 8.360 nan 0.000 0.477 71 L N -0.064 121.139 121.223 -0.034 0.000 2.131 71 L HA 0.029 4.369 4.340 0.000 0.000 0.206 71 L C 2.575 179.471 176.870 0.044 0.000 1.087 71 L CA 1.262 56.090 54.840 -0.021 0.000 0.767 71 L CB -0.148 41.853 42.059 -0.096 0.000 0.917 71 L HN 0.215 nan 8.230 nan 0.000 0.441 72 V N -0.130 119.821 119.914 0.062 0.000 2.407 72 V HA -0.280 3.840 4.120 0.000 0.000 0.248 72 V C 2.569 178.865 176.094 0.336 0.000 1.055 72 V CA 1.807 64.280 62.300 0.288 0.000 1.049 72 V CB -0.611 31.250 31.823 0.063 0.000 0.662 72 V HN 0.453 nan 8.190 nan 0.000 0.455 73 K N -0.063 120.334 120.400 -0.006 0.000 2.026 73 K HA -0.100 4.220 4.320 0.000 0.000 0.208 73 K C 0.973 177.727 176.600 0.257 0.000 1.048 73 K CA 0.800 57.140 56.287 0.088 0.000 0.929 73 K CB -0.281 32.205 32.500 -0.023 0.000 0.713 73 K HN 0.452 nan 8.250 nan 0.000 0.439 77 W N 1.535 122.745 121.300 -0.150 0.000 2.611 77 W HA -0.089 4.572 4.660 0.001 0.000 0.251 77 W C 1.595 178.001 176.519 -0.188 0.000 1.265 77 W CA 1.079 58.294 57.345 -0.216 0.000 1.295 77 W CB 0.021 29.202 29.460 -0.465 0.000 1.129 77 W HN 0.339 nan 8.180 nan 0.000 0.630 78 D N -0.882 119.515 120.400 -0.005 0.000 2.348 78 D HA -0.118 4.522 4.640 0.000 0.000 0.216 78 D C -0.016 176.285 176.300 0.002 0.000 0.970 78 D CA 0.855 54.849 54.000 -0.010 0.000 0.889 78 D CB -0.259 40.523 40.800 -0.031 0.000 0.912 78 D HN 0.036 nan 8.370 nan 0.000 0.524 79 D N 0.120 120.506 120.400 -0.022 0.000 2.408 79 D HA 0.136 4.776 4.640 0.000 0.000 0.261 79 D C 1.097 177.378 176.300 -0.032 0.000 1.190 79 D CA -0.665 53.319 54.000 -0.028 0.000 0.910 79 D CB 1.577 42.348 40.800 -0.049 0.000 1.097 79 D HN -0.242 nan 8.370 nan 0.000 0.522 80 V N 3.986 123.915 119.914 0.025 0.000 2.287 80 V HA -0.228 3.892 4.120 0.000 0.000 0.248 80 V C 2.398 178.496 176.094 0.008 0.000 1.053 80 V CA 1.302 63.634 62.300 0.053 0.000 1.027 80 V CB -0.301 31.596 31.823 0.123 0.000 0.646 80 V HN 0.481 nan 8.190 nan 0.000 0.447 81 K N -0.026 120.375 120.400 0.002 0.000 2.044 81 K HA -0.241 4.079 4.320 0.000 0.000 0.210 81 K C 1.946 178.530 176.600 -0.026 0.000 1.049 81 K CA 2.047 58.331 56.287 -0.004 0.000 0.927 81 K CB -0.730 31.767 32.500 -0.006 0.000 0.713 81 K HN 0.535 nan 8.250 nan 0.000 0.443 82 D N 0.058 120.428 120.400 -0.050 0.000 2.149 82 D HA -0.090 4.551 4.640 0.000 0.000 0.201 82 D C 1.837 178.069 176.300 -0.113 0.000 0.972 82 D CA 0.728 54.686 54.000 -0.070 0.000 0.835 82 D CB -0.057 40.697 40.800 -0.077 0.000 0.966 82 D HN 0.097 nan 8.370 nan 0.000 0.476 83 C N 0.330 119.525 119.300 -0.174 0.000 2.413 83 C HA -0.029 4.431 4.460 0.000 0.000 0.276 83 C C 2.884 177.781 174.990 -0.155 0.000 1.248 83 C CA 1.064 59.912 59.018 -0.283 0.000 1.742 83 C CB -1.211 26.261 27.740 -0.448 0.000 2.017 83 C HN 0.458 nan 8.230 nan 0.000 0.481 84 A N 0.149 122.928 122.820 -0.069 0.000 1.933 84 A HA -0.173 4.147 4.320 0.000 0.000 0.218 84 A C 2.083 179.669 177.584 0.005 0.000 1.175 84 A CA 1.645 53.677 52.037 -0.008 0.000 0.628 84 A CB -0.437 18.576 19.000 0.022 0.000 0.814 84 A HN 0.558 nan 8.150 nan 0.000 0.444 85 E N -0.088 120.105 120.200 -0.012 0.000 2.077 85 E HA -0.141 4.209 4.350 0.000 0.000 0.193 85 E C 1.906 178.518 176.600 0.019 0.000 0.989 85 E CA 0.975 57.377 56.400 0.002 0.000 0.800 85 E CB -0.374 29.319 29.700 -0.012 0.000 0.746 85 E HN 0.726 nan 8.360 nan 0.000 0.452 86 I N 0.621 121.190 120.570 -0.001 0.000 2.202 86 I HA -0.251 3.919 4.170 0.000 0.000 0.242 86 I C 2.350 178.571 176.117 0.173 0.000 1.091 86 I CA 0.757 62.086 61.300 0.048 0.000 1.368 86 I CB -0.170 37.815 38.000 -0.026 0.000 1.058 86 I HN 0.046 nan 8.210 nan 0.000 0.410 87 I N 0.351 120.987 120.570 0.110 0.000 2.151 87 I HA -0.330 3.840 4.170 0.000 0.000 0.243 87 I C 2.389 178.680 176.117 0.289 0.000 1.080 87 I CA 1.488 62.920 61.300 0.220 0.000 1.339 87 I CB -0.482 37.586 38.000 0.112 0.000 1.039 87 I HN 0.175 nan 8.210 nan 0.000 0.409 88 R N -0.248 120.346 120.500 0.158 0.000 2.341 88 R HA -0.112 4.228 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 0.716 56.884 56.100 0.114 0.000 1.017 88 R CB -0.484 29.853 30.300 0.062 0.000 0.860 88 R HN 0.473 nan 8.270 nan 0.000 0.473 89 C N -0.581 118.789 119.300 0.117 0.000 2.446 89 C HA -0.079 4.381 4.460 0.000 0.000 0.277 89 C C 2.120 177.082 174.990 -0.046 0.000 1.275 89 C CA 0.498 59.512 59.018 -0.008 0.000 1.727 89 C CB -0.657 27.026 27.740 -0.095 0.000 2.010 89 C HN 0.456 nan 8.230 nan 0.000 0.486 90 Y N 0.450 120.799 120.300 0.082 0.000 2.206 90 Y HA 0.223 4.773 4.550 -0.000 0.000 0.292 90 Y C 1.227 177.118 175.900 -0.015 0.000 1.123 90 Y CA 0.789 58.914 58.100 0.042 0.000 1.142 90 Y CB -0.159 38.367 38.460 0.110 0.000 1.006 90 Y HN 0.139 nan 8.280 nan 0.000 0.518 91 I N 1.825 122.512 120.570 0.195 0.000 2.557 91 I HA 0.197 4.367 4.170 0.000 0.000 0.277 91 I C -2.022 174.132 176.117 0.062 0.000 1.106 91 I CA -1.647 59.703 61.300 0.082 0.000 1.180 91 I CB 1.344 39.386 38.000 0.070 0.000 1.392 91 I HN -0.033 nan 8.210 nan 0.000 0.506 92 P HA 0.005 nan 4.420 nan 0.000 0.217 92 P C 0.058 177.365 177.300 0.012 0.000 1.154 92 P CA 0.959 64.070 63.100 0.020 0.000 0.841 92 P CB 0.176 31.877 31.700 0.001 0.000 0.788 93 D N -0.353 120.048 120.400 0.002 0.000 2.362 93 D HA -0.003 4.637 4.640 0.000 0.000 0.242 93 D C 1.262 177.560 176.300 -0.004 0.000 1.132 93 D CA 0.046 54.043 54.000 -0.004 0.000 0.907 93 D CB 0.705 41.497 40.800 -0.013 0.000 1.195 93 D HN -0.035 nan 8.370 nan 0.000 0.429 94 E N 0.596 120.793 120.200 -0.005 0.000 2.112 94 E HA -0.137 4.213 4.350 0.000 0.000 0.190 94 E C 0.333 176.918 176.600 -0.025 0.000 0.979 94 E CA 0.753 57.149 56.400 -0.007 0.000 0.814 94 E CB 0.086 29.786 29.700 0.001 0.000 0.762 94 E HN 0.429 nan 8.360 nan 0.000 0.460 95 Q N 1.397 121.181 119.800 -0.028 0.000 2.348 95 Q HA 0.079 4.419 4.340 0.000 0.000 0.251 95 Q C -0.926 175.049 176.000 -0.042 0.000 1.113 95 Q CA -0.054 55.724 55.803 -0.041 0.000 0.902 95 Q CB 0.290 29.007 28.738 -0.036 0.000 1.333 95 Q HN -0.023 nan 8.270 nan 0.000 0.457 96 K N 1.941 122.309 120.400 -0.054 0.000 2.098 96 K HA 0.344 4.664 4.320 0.000 0.000 0.258 96 K C 0.067 176.628 176.600 -0.065 0.000 0.973 96 K CA -0.632 55.621 56.287 -0.057 0.000 0.898 96 K CB 1.291 33.753 32.500 -0.062 0.000 1.057 96 K HN 0.583 nan 8.250 nan 0.000 0.447 97 T N -1.755 112.759 114.554 -0.067 0.000 2.902 97 T HA 0.212 4.562 4.350 0.000 0.000 0.280 97 T C 1.294 175.939 174.700 -0.090 0.000 0.992 97 T CA -0.780 61.278 62.100 -0.071 0.000 1.015 97 T CB 0.729 69.557 68.868 -0.066 0.000 1.044 97 T HN 0.648 nan 8.240 nan 0.000 0.520 98 I N 0.366 120.883 120.570 -0.088 0.000 2.335 98 I HA -0.138 4.032 4.170 0.000 0.000 0.251 98 I C 2.824 178.847 176.117 -0.157 0.000 1.129 98 I CA 1.333 62.566 61.300 -0.111 0.000 1.402 98 I CB -0.168 37.781 38.000 -0.085 0.000 1.069 98 I HN 0.782 nan 8.210 nan 0.000 0.424 99 R N 0.663 121.083 120.500 -0.132 0.000 2.073 99 R HA -0.167 4.173 4.340 0.000 0.000 0.229 99 R C 2.073 178.274 176.300 -0.166 0.000 1.120 99 R CA 1.584 57.595 56.100 -0.149 0.000 0.967 99 R CB -0.138 30.095 30.300 -0.111 0.000 0.862 99 R HN 0.430 nan 8.270 nan 0.000 0.436 100 E N 0.248 120.365 120.200 -0.140 0.000 2.110 100 E HA -0.177 4.173 4.350 0.000 0.000 0.193 100 E C 1.971 178.503 176.600 -0.114 0.000 0.988 100 E CA 1.418 57.739 56.400 -0.131 0.000 0.804 100 E CB -0.060 29.582 29.700 -0.096 0.000 0.745 100 E HN 0.391 nan 8.360 nan 0.000 0.458 101 I N 0.763 121.252 120.570 -0.135 0.000 2.315 101 I HA -0.244 3.926 4.170 0.000 0.000 0.248 101 I C 2.274 178.270 176.117 -0.202 0.000 1.117 101 I CA 0.809 62.024 61.300 -0.141 0.000 1.404 101 I CB -0.070 37.837 38.000 -0.155 0.000 1.071 101 I HN -0.009 nan 8.210 nan 0.000 0.419 102 S N 0.777 116.261 115.700 -0.359 0.000 2.368 102 S HA -0.131 4.339 4.470 0.000 0.000 0.224 102 S C 2.312 176.759 174.600 -0.255 0.000 1.029 102 S CA 1.159 58.960 58.200 -0.665 0.000 0.988 102 S CB -0.419 62.209 63.200 -0.954 0.000 0.838 102 S HN 0.527 nan 8.310 nan 0.000 0.462 103 A N 1.791 124.533 122.820 -0.131 0.000 1.892 103 A HA -0.123 4.197 4.320 0.000 0.000 0.218 103 A C 2.084 179.810 177.584 0.237 0.000 1.188 103 A CA 1.459 53.514 52.037 0.030 0.000 0.631 103 A CB -0.829 18.087 19.000 -0.141 0.000 0.822 103 A HN 0.488 nan 8.150 nan 0.000 0.447 104 I N -0.451 120.225 120.570 0.177 0.000 2.179 104 I HA -0.260 3.910 4.170 0.000 0.000 0.242 104 I C 2.305 178.537 176.117 0.192 0.000 1.088 104 I CA 1.418 62.852 61.300 0.222 0.000 1.357 104 I CB -0.351 37.733 38.000 0.139 0.000 1.051 104 I HN 0.321 nan 8.210 nan 0.000 0.409 105 I N 0.632 121.303 120.570 0.168 0.000 2.226 105 I HA -0.193 3.977 4.170 0.000 0.000 0.245 105 I C 2.693 179.003 176.117 0.322 0.000 1.100 105 I CA 1.527 62.984 61.300 0.261 0.000 1.374 105 I CB -0.941 37.263 38.000 0.339 0.000 1.057 105 I HN 0.255 nan 8.210 nan 0.000 0.413 106 G N 1.280 110.271 108.800 0.318 0.000 2.421 106 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 106 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 106 G C 1.681 176.730 174.900 0.248 0.000 1.171 106 G CA 0.792 46.087 45.100 0.325 0.000 0.775 106 G HN 0.291 nan 8.290 nan 0.000 0.543 107 L N 0.379 121.733 121.223 0.218 0.000 2.056 107 L HA -0.008 4.332 4.340 0.000 0.000 0.207 107 L C 2.715 179.676 176.870 0.153 0.000 1.078 107 L CA 1.720 56.638 54.840 0.129 0.000 0.749 107 L CB -0.683 41.337 42.059 -0.064 0.000 0.901 107 L HN 0.235 nan 8.230 nan 0.000 0.433 108 C N -0.370 119.025 119.300 0.159 0.000 2.435 108 C HA 0.011 4.471 4.460 0.000 0.000 0.279 108 C C 2.996 177.990 174.990 0.007 0.000 1.321 108 C CA 0.531 59.616 59.018 0.112 0.000 1.752 108 C CB -1.493 26.334 27.740 0.144 0.000 1.959 108 C HN 0.725 nan 8.230 nan 0.000 0.500 109 A N -0.992 121.852 122.820 0.039 0.000 1.930 109 A HA -0.184 4.136 4.320 0.000 0.000 0.217 109 A C 1.951 179.483 177.584 -0.087 0.000 1.175 109 A CA 1.452 53.430 52.037 -0.098 0.000 0.627 109 A CB -0.845 18.102 19.000 -0.088 0.000 0.815 109 A HN 0.667 nan 8.150 nan 0.000 0.443 110 Y N 0.516 120.769 120.300 -0.080 0.000 2.200 110 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 110 Y C 2.637 178.458 175.900 -0.132 0.000 1.137 110 Y CA 1.231 59.275 58.100 -0.094 0.000 1.163 110 Y CB -0.389 38.044 38.460 -0.045 0.000 0.988 110 Y HN 0.306 nan 8.280 nan 0.000 0.518 111 A N 0.498 123.301 122.820 -0.028 0.000 1.940 111 A HA -0.176 4.144 4.320 0.000 0.000 0.219 111 A C 2.375 179.816 177.584 -0.239 0.000 1.176 111 A CA 1.940 53.835 52.037 -0.237 0.000 0.631 111 A CB -1.471 17.131 19.000 -0.662 0.000 0.814 111 A HN 0.603 nan 8.150 nan 0.000 0.446 112 A N -1.192 121.481 122.820 -0.245 0.000 1.930 112 A HA -0.045 4.275 4.320 0.000 0.000 0.217 112 A C 2.284 179.743 177.584 -0.208 0.000 1.175 112 A CA 2.193 54.106 52.037 -0.205 0.000 0.627 112 A CB -1.046 17.829 19.000 -0.209 0.000 0.815 112 A HN 0.436 nan 8.150 nan 0.000 0.443 113 T N -1.828 112.534 114.554 -0.320 0.000 2.812 113 T HA -0.100 4.250 4.350 0.000 0.000 0.264 113 T C 1.786 176.276 174.700 -0.349 0.000 1.042 113 T CA 1.413 63.280 62.100 -0.388 0.000 1.140 113 T CB -0.415 68.088 68.868 -0.608 0.000 0.870 113 T HN 0.544 nan 8.240 nan 0.000 0.445 114 Y N 0.161 120.105 120.300 -0.592 0.000 2.128 114 Y HA -0.184 4.366 4.550 0.001 0.000 0.284 114 Y C 1.689 177.243 175.900 -0.576 0.000 1.154 114 Y CA 1.261 58.966 58.100 -0.659 0.000 1.149 114 Y CB -0.267 37.707 38.460 -0.811 0.000 0.976 114 Y HN 0.272 nan 8.280 nan 0.000 0.505 115 W N 0.446 121.635 121.300 -0.186 0.000 3.077 115 W HA 0.253 4.913 4.660 -0.000 0.000 0.266 115 W C 1.556 177.947 176.519 -0.213 0.000 1.300 115 W CA 0.225 57.455 57.345 -0.191 0.000 1.586 115 W CB -0.430 28.917 29.460 -0.188 0.000 1.103 115 W HN 0.049 nan 8.180 nan 0.000 0.652 116 G N 0.744 109.521 108.800 -0.039 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 0.366 175.151 174.900 -0.193 0.000 1.216 116 G CA -0.073 44.971 45.100 -0.094 0.000 0.854 116 G HN 0.123 nan 8.290 nan 0.000 0.572 117 G N -0.859 107.727 108.800 -0.358 0.000 2.531 117 G HA2 0.440 4.400 3.960 0.000 0.000 0.281 117 G HA3 0.440 4.400 3.960 0.000 0.000 0.281 117 G C 0.906 175.576 174.900 -0.383 0.000 1.382 117 G CA 0.325 45.105 45.100 -0.532 0.000 1.045 117 G HN 0.573 nan 8.290 nan 0.000 0.533 118 E N -0.562 119.444 120.200 -0.323 0.000 2.230 118 E HA -0.043 4.307 4.350 0.000 0.000 0.192 118 E C 0.469 176.990 176.600 -0.132 0.000 0.987 118 E CA 1.516 57.808 56.400 -0.182 0.000 0.841 118 E CB 0.141 29.777 29.700 -0.107 0.000 0.783 118 E HN 0.519 nan 8.360 nan 0.000 0.481 119 D N -0.368 119.941 120.400 -0.151 0.000 2.516 119 D HA -0.010 4.630 4.640 0.000 0.000 0.241 119 D C 0.297 176.363 176.300 -0.389 0.000 1.246 119 D CA -0.208 53.737 54.000 -0.092 0.000 0.808 119 D CB -0.502 40.312 40.800 0.022 0.000 1.147 119 D HN 0.335 nan 8.370 nan 0.000 0.527 120 H N -0.771 117.974 119.070 -0.541 0.000 2.856 120 H HA 0.502 5.058 4.556 0.000 0.000 0.355 120 H C -3.254 171.773 175.328 -0.502 0.000 1.079 120 H CA -1.832 53.844 56.048 -0.620 0.000 1.240 120 H CB 1.933 31.519 29.762 -0.293 0.000 1.701 120 H HN -0.256 nan 8.280 nan 0.000 0.527 121 P HA 0.067 nan 4.420 nan 0.000 0.273 121 P C 0.114 177.384 177.300 -0.050 0.000 1.250 121 P CA 0.075 63.063 63.100 -0.186 0.000 0.793 121 P CB 1.040 32.726 31.700 -0.024 0.000 1.011 122 T N -4.023 110.524 114.554 -0.011 0.000 2.926 122 T HA 0.305 4.655 4.350 0.000 0.000 0.289 122 T C 1.291 176.012 174.700 0.036 0.000 1.054 122 T CA -0.530 61.594 62.100 0.040 0.000 1.015 122 T CB 0.644 69.542 68.868 0.050 0.000 1.167 122 T HN 0.191 nan 8.240 nan 0.000 0.526 123 S N 1.185 116.906 115.700 0.036 0.000 2.374 123 S HA -0.151 4.319 4.470 0.000 0.000 0.227 123 S C 1.947 176.547 174.600 -0.000 0.000 1.037 123 S CA 1.473 59.696 58.200 0.038 0.000 1.024 123 S CB -0.638 62.578 63.200 0.026 0.000 0.861 123 S HN 0.747 nan 8.310 nan 0.000 0.456 124 N N 1.409 120.049 118.700 -0.099 0.000 2.142 124 N HA -0.055 4.685 4.740 0.000 0.000 0.186 124 N C 2.078 177.457 175.510 -0.217 0.000 1.023 124 N CA 1.466 54.357 53.050 -0.265 0.000 0.852 124 N CB -0.632 37.405 38.487 -0.750 0.000 0.998 124 N HN 0.567 nan 8.380 nan 0.000 0.424 125 S N 0.552 116.197 115.700 -0.092 0.000 2.383 125 S HA -0.021 4.449 4.470 0.000 0.000 0.227 125 S C 2.092 176.629 174.600 -0.106 0.000 1.026 125 S CA 0.614 58.766 58.200 -0.080 0.000 0.981 125 S CB -0.613 62.572 63.200 -0.026 0.000 0.818 125 S HN 0.229 nan 8.310 nan 0.000 0.472 126 L N 1.526 122.715 121.223 -0.056 0.000 2.056 126 L HA -0.074 4.266 4.340 0.000 0.000 0.207 126 L C 2.550 179.274 176.870 -0.244 0.000 1.078 126 L CA 1.280 56.051 54.840 -0.116 0.000 0.749 126 L CB -0.810 41.284 42.059 0.059 0.000 0.901 126 L HN 0.299 nan 8.230 nan 0.000 0.433 127 N N 0.332 119.052 118.700 0.034 0.000 2.272 127 N HA -0.158 4.582 4.740 0.000 0.000 0.185 127 N C 1.822 177.446 175.510 0.189 0.000 1.014 127 N CA 1.364 54.556 53.050 0.236 0.000 0.870 127 N CB -0.270 38.382 38.487 0.275 0.000 0.975 127 N HN 0.323 nan 8.380 nan 0.000 0.433 128 A N 0.740 123.577 122.820 0.027 0.000 1.940 128 A HA -0.116 4.204 4.320 0.000 0.000 0.219 128 A C 2.170 179.766 177.584 0.020 0.000 1.176 128 A CA 0.971 53.017 52.037 0.015 0.000 0.631 128 A CB -0.639 18.179 19.000 -0.303 0.000 0.814 128 A HN 0.256 nan 8.150 nan 0.000 0.446 129 L N -1.359 119.761 121.223 -0.171 0.000 2.046 129 L HA -0.061 4.279 4.340 0.000 0.000 0.208 129 L C 1.959 178.747 176.870 -0.138 0.000 1.077 129 L CA 1.953 56.653 54.840 -0.233 0.000 0.747 129 L CB -0.789 40.982 42.059 -0.480 0.000 0.896 129 L HN 0.345 nan 8.230 nan 0.000 0.432 130 F N -1.377 118.657 119.950 0.140 0.000 2.512 130 F HA 0.107 4.633 4.527 -0.001 0.000 0.296 130 F C 1.553 177.434 175.800 0.135 0.000 1.110 130 F CA -0.300 57.775 58.000 0.126 0.000 1.446 130 F CB -1.278 37.782 39.000 0.101 0.000 1.092 130 F HN -0.226 nan 8.300 nan 0.000 0.554 137 N N 0.537 119.204 118.700 -0.054 0.000 2.604 137 N HA 0.299 5.039 4.740 0.000 0.000 0.297 137 N C 0.684 176.326 175.510 0.218 0.000 1.266 137 N CA -0.515 52.624 53.050 0.150 0.000 0.961 137 N CB 0.261 38.835 38.487 0.144 0.000 1.166 137 N HN 0.608 nan 8.380 nan 0.000 0.601 138 Y N -1.713 118.713 120.300 0.210 0.000 2.293 138 Y HA 0.089 4.638 4.550 -0.001 0.000 0.291 138 Y C 1.619 177.622 175.900 0.172 0.000 1.137 138 Y CA 0.613 58.883 58.100 0.283 0.000 1.202 138 Y CB -1.163 37.391 38.460 0.157 0.000 0.990 138 Y HN 0.177 nan 8.280 nan 0.000 0.537 139 V N 1.412 120.986 119.914 -0.566 0.000 2.515 139 V HA -0.226 3.894 4.120 0.000 0.000 0.250 139 V C 1.845 177.829 176.094 -0.184 0.000 1.058 139 V CA 2.113 64.154 62.300 -0.433 0.000 1.064 139 V CB -0.596 30.937 31.823 -0.484 0.000 0.675 139 V HN 0.382 nan 8.190 nan 0.000 0.461 140 D N -0.808 119.480 120.400 -0.187 0.000 2.149 140 D HA -0.138 4.503 4.640 0.000 0.000 0.201 140 D C 2.034 178.237 176.300 -0.162 0.000 0.972 140 D CA 1.259 55.135 54.000 -0.206 0.000 0.835 140 D CB -0.221 40.396 40.800 -0.305 0.000 0.966 140 D HN 0.508 nan 8.370 nan 0.000 0.476 141 Y N 1.315 121.632 120.300 0.029 0.000 2.293 141 Y HA -0.095 4.456 4.550 0.001 0.000 0.291 141 Y C 2.063 178.010 175.900 0.078 0.000 1.137 141 Y CA 0.720 58.859 58.100 0.064 0.000 1.202 141 Y CB -0.475 38.026 38.460 0.069 0.000 0.990 141 Y HN -0.051 nan 8.280 nan 0.000 0.537 142 N N -0.062 118.740 118.700 0.170 0.000 2.244 142 N HA -0.114 4.626 4.740 0.000 0.000 0.183 142 N C 1.759 177.379 175.510 0.183 0.000 1.016 142 N CA 1.202 54.340 53.050 0.147 0.000 0.866 142 N CB -0.308 38.220 38.487 0.068 0.000 0.980 142 N HN 0.334 nan 8.380 nan 0.000 0.430 143 I N -0.289 120.338 120.570 0.094 0.000 2.235 143 I HA -0.125 4.045 4.170 0.000 0.000 0.241 143 I C 1.806 177.964 176.117 0.069 0.000 1.085 143 I CA 0.573 61.906 61.300 0.054 0.000 1.378 143 I CB -0.085 37.905 38.000 -0.016 0.000 1.076 143 I HN 0.021 nan 8.210 nan 0.000 0.415 144 I N 0.654 121.265 120.570 0.068 0.000 2.756 144 I HA -0.278 3.892 4.170 0.000 0.000 0.262 144 I C 2.067 178.283 176.117 0.166 0.000 1.225 144 I CA 1.121 62.461 61.300 0.067 0.000 1.472 144 I CB -0.556 37.473 38.000 0.048 0.000 1.094 144 I HN 0.123 nan 8.210 nan 0.000 0.454 145 F N 1.643 121.633 119.950 0.066 0.000 2.250 145 F HA -0.199 4.328 4.527 -0.001 0.000 0.301 145 F C 2.173 178.000 175.800 0.045 0.000 1.077 145 F CA 1.413 59.451 58.000 0.063 0.000 1.348 145 F CB -0.346 38.692 39.000 0.063 0.000 1.040 145 F HN 0.036 nan 8.300 nan 0.000 0.509 146 R N 0.924 121.367 120.500 -0.096 0.000 2.280 146 R HA 0.041 4.381 4.340 0.000 0.000 0.207 146 R C 0.820 177.032 176.300 -0.147 0.000 1.043 146 R CA 0.394 56.381 56.100 -0.189 0.000 1.006 146 R CB -0.682 29.581 30.300 -0.061 0.000 0.885 146 R HN 0.343 nan 8.270 nan 0.000 0.467 149 N N 0.000 118.499 118.700 -0.335 0.000 1.763 149 N HA 0.000 4.740 4.740 0.000 0.000 0.220 149 N CA 0.000 52.832 53.050 -0.363 0.000 0.885 149 N CB 0.000 38.357 38.487 -0.217 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667