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 2ben_1_A DATA FIRST_RESID 28 DATA SEQUENCE HGYVESPASR AYQcKLQLNT QcGSVQAEPQ SVEGLKGFPQ AGPADGHIAS DATA SEQUENCE ADKSTFFELD QQTPTRWNKL NLKTGPNSFT WKLTARHSTT SWRYFITKPN DATA SEQUENCE WDASQPLTRA SFDLTPFcQF NDGGAIPAAQ VTHQcNIPAD RSGSHVILAV DATA SEQUENCE WDIADTANAF YQAIDVNLSK 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.303 175.328 -0.042 0.000 0.993 28 H CA 0.000 55.860 56.048 -0.313 0.000 1.023 28 H CB 0.000 29.829 29.762 0.112 0.000 1.292 29 G N 1.540 110.396 108.800 0.094 0.000 2.451 29 G HA2 0.474 4.416 3.960 -0.029 0.000 0.292 29 G HA3 0.474 4.416 3.960 -0.029 0.000 0.292 29 G C -2.294 172.818 174.900 0.353 0.000 1.427 29 G CA -0.756 44.439 45.100 0.158 0.000 0.792 29 G HN 0.491 nan 8.290 nan 0.000 0.498 30 Y N -2.321 118.087 120.300 0.179 0.000 2.638 30 Y HA 0.735 5.268 4.550 -0.029 0.000 0.335 30 Y C -0.786 174.833 175.900 -0.469 0.000 1.155 30 Y CA -1.703 56.321 58.100 -0.126 0.000 1.046 30 Y CB 1.185 39.580 38.460 -0.108 0.000 1.303 30 Y HN 0.480 nan 8.280 nan 0.000 0.460 31 V N 2.841 122.447 119.914 -0.514 0.000 2.389 31 V HA 0.117 4.220 4.120 -0.029 0.000 0.264 31 V C 0.799 176.857 176.094 -0.060 0.000 1.049 31 V CA 0.263 62.237 62.300 -0.543 0.000 0.932 31 V CB 0.562 32.070 31.823 -0.525 0.000 1.011 31 V HN 0.989 nan 8.190 nan 0.000 0.475 32 E N 3.361 123.519 120.200 -0.070 0.000 2.318 32 E HA 0.070 4.402 4.350 -0.029 0.000 0.193 32 E C 0.753 177.443 176.600 0.151 0.000 0.998 32 E CA 0.321 56.788 56.400 0.111 0.000 0.859 32 E CB 0.540 30.251 29.700 0.018 0.000 0.812 32 E HN 0.495 nan 8.360 nan 0.000 0.492 33 S N 1.602 117.321 115.700 0.032 0.000 2.706 33 S HA 0.267 4.720 4.470 -0.029 0.000 0.270 33 S C -2.856 171.712 174.600 -0.053 0.000 1.163 33 S CA -1.507 56.697 58.200 0.007 0.000 1.042 33 S CB 1.472 64.663 63.200 -0.016 0.000 1.079 33 S HN -0.033 nan 8.310 nan 0.000 0.474 34 P HA 0.225 nan 4.420 nan 0.000 0.271 34 P C -0.180 177.163 177.300 0.073 0.000 1.226 34 P CA -0.133 62.965 63.100 -0.004 0.000 0.765 34 P CB 0.528 32.212 31.700 -0.026 0.000 0.835 35 A N 4.109 126.992 122.820 0.105 0.000 2.572 35 A HA 0.148 4.451 4.320 -0.029 0.000 0.256 35 A C 1.143 178.807 177.584 0.134 0.000 1.041 35 A CA 0.277 52.424 52.037 0.183 0.000 0.790 35 A CB -0.896 18.190 19.000 0.143 0.000 0.947 35 A HN 0.659 nan 8.150 nan 0.000 0.518 36 S N 2.787 118.573 115.700 0.144 0.000 2.589 36 S HA 0.151 4.604 4.470 -0.029 0.000 0.265 36 S C 1.331 175.951 174.600 0.034 0.000 1.342 36 S CA 0.280 58.523 58.200 0.073 0.000 1.005 36 S CB 0.643 63.868 63.200 0.041 0.000 0.909 36 S HN 0.853 nan 8.310 nan 0.000 0.555 37 R N 0.882 121.351 120.500 -0.052 0.000 2.080 37 R HA -0.158 4.165 4.340 -0.029 0.000 0.236 37 R C 2.425 178.643 176.300 -0.137 0.000 1.137 37 R CA 1.712 57.709 56.100 -0.172 0.000 0.943 37 R CB -1.227 28.805 30.300 -0.446 0.000 0.846 37 R HN 0.859 nan 8.270 nan 0.000 0.431 38 A N 0.094 122.855 122.820 -0.097 0.000 1.883 38 A HA -0.236 4.066 4.320 -0.029 0.000 0.217 38 A C 2.078 179.653 177.584 -0.015 0.000 1.186 38 A CA 1.489 53.491 52.037 -0.058 0.000 0.624 38 A CB -0.966 18.044 19.000 0.016 0.000 0.822 38 A HN 0.627 nan 8.150 nan 0.000 0.444 39 Y N 0.709 120.907 120.300 -0.170 0.000 2.242 39 Y HA -0.159 4.374 4.550 -0.029 0.000 0.291 39 Y C 2.443 178.250 175.900 -0.155 0.000 1.137 39 Y CA 1.801 59.741 58.100 -0.266 0.000 1.181 39 Y CB -0.603 37.674 38.460 -0.305 0.000 0.989 39 Y HN 0.481 nan 8.280 nan 0.000 0.527 40 Q N -1.656 118.067 119.800 -0.129 0.000 2.226 40 Q HA -0.214 4.108 4.340 -0.029 0.000 0.204 40 Q C 2.371 178.294 176.000 -0.129 0.000 0.975 40 Q CA 1.406 57.106 55.803 -0.172 0.000 0.866 40 Q CB -0.436 28.276 28.738 -0.044 0.000 0.915 40 Q HN 0.467 nan 8.270 nan 0.000 0.440 41 c N 0.697 119.252 118.600 -0.076 0.000 2.419 41 c HA -0.104 4.448 4.570 -0.029 0.000 0.281 41 c C 2.469 176.514 174.090 -0.075 0.000 1.336 41 c CA 0.721 57.028 56.329 -0.035 0.000 1.770 41 c CB -0.556 41.940 42.510 -0.024 0.000 1.929 41 c HN 0.439 nan 8.230 nan 0.000 0.509 42 K N 0.291 120.608 120.400 -0.138 0.000 2.242 42 K HA 0.125 4.428 4.320 -0.029 0.000 0.200 42 K C 1.605 178.098 176.600 -0.178 0.000 1.050 42 K CA 0.531 56.740 56.287 -0.130 0.000 0.981 42 K CB -0.012 32.431 32.500 -0.095 0.000 0.795 42 K HN 0.418 nan 8.250 nan 0.000 0.477 43 L N 0.831 121.874 121.223 -0.300 0.000 2.552 43 L HA 0.057 4.380 4.340 -0.029 0.000 0.227 43 L C 0.390 177.172 176.870 -0.147 0.000 1.146 43 L CA 0.552 55.229 54.840 -0.272 0.000 0.858 43 L CB -0.161 41.655 42.059 -0.405 0.000 0.969 43 L HN 0.300 nan 8.230 nan 0.000 0.451 44 Q N -1.542 118.192 119.800 -0.110 0.000 2.488 44 Q HA -0.192 4.131 4.340 -0.029 0.000 0.260 44 Q C 0.868 176.842 176.000 -0.044 0.000 0.842 44 Q CA 0.233 56.001 55.803 -0.059 0.000 1.161 44 Q CB -1.723 26.987 28.738 -0.047 0.000 1.348 44 Q HN 0.454 nan 8.270 nan 0.000 0.639 45 L N -0.675 120.515 121.223 -0.054 0.000 2.513 45 L HA 0.196 4.519 4.340 -0.029 0.000 0.222 45 L C 0.687 177.573 176.870 0.026 0.000 1.096 45 L CA 0.427 55.253 54.840 -0.022 0.000 0.857 45 L CB 0.233 42.266 42.059 -0.043 0.000 1.026 45 L HN 0.146 nan 8.230 nan 0.000 0.469 46 N N -0.625 118.100 118.700 0.041 0.000 2.229 46 N HA 0.507 5.229 4.740 -0.029 0.000 0.298 46 N C -0.787 174.775 175.510 0.087 0.000 1.114 46 N CA 0.007 53.130 53.050 0.123 0.000 0.776 46 N CB 2.455 41.071 38.487 0.215 0.000 1.501 46 N HN -0.100 nan 8.380 nan 0.000 0.474 47 T N -2.121 112.486 114.554 0.090 0.000 2.865 47 T HA 0.420 4.753 4.350 -0.029 0.000 0.294 47 T C -0.019 174.712 174.700 0.052 0.000 1.119 47 T CA -0.504 61.626 62.100 0.051 0.000 1.007 47 T CB 2.285 71.163 68.868 0.016 0.000 1.225 47 T HN 0.504 nan 8.240 nan 0.000 0.515 48 Q N -1.184 118.638 119.800 0.036 0.000 2.493 48 Q HA -0.217 4.106 4.340 -0.029 0.000 0.260 48 Q C 1.004 177.052 176.000 0.080 0.000 0.905 48 Q CA 0.705 56.526 55.803 0.030 0.000 1.140 48 Q CB -2.398 26.329 28.738 -0.017 0.000 1.435 48 Q HN 0.876 nan 8.270 nan 0.000 0.581 49 c N -1.066 117.598 118.600 0.105 0.000 2.485 49 c HA 0.381 4.934 4.570 -0.029 0.000 0.278 49 c C 1.714 175.835 174.090 0.051 0.000 1.356 49 c CA 0.500 56.908 56.329 0.132 0.000 1.747 49 c CB -0.863 41.706 42.510 0.098 0.000 2.001 49 c HN 0.936 nan 8.230 nan 0.000 0.501 50 G N 0.634 109.447 108.800 0.021 0.000 2.484 50 G HA2 -0.237 3.706 3.960 -0.029 0.000 0.225 50 G HA3 -0.237 3.706 3.960 -0.029 0.000 0.225 50 G C 0.859 175.736 174.900 -0.038 0.000 1.250 50 G CA 0.129 45.233 45.100 0.008 0.000 0.926 50 G HN 0.221 nan 8.290 nan 0.000 0.581 51 S N -0.618 115.064 115.700 -0.029 0.000 2.374 51 S HA -0.180 4.273 4.470 -0.029 0.000 0.227 51 S C 2.496 176.993 174.600 -0.173 0.000 1.037 51 S CA 2.383 60.572 58.200 -0.018 0.000 1.024 51 S CB -0.613 62.670 63.200 0.138 0.000 0.861 51 S HN 1.648 nan 8.310 nan 0.000 0.456 52 V N 3.126 122.695 119.914 -0.574 0.000 2.370 52 V HA -0.321 3.782 4.120 -0.029 0.000 0.252 52 V C 2.520 178.452 176.094 -0.269 0.000 1.068 52 V CA 2.533 64.353 62.300 -0.801 0.000 1.061 52 V CB -0.841 30.400 31.823 -0.969 0.000 0.656 52 V HN 0.783 nan 8.190 nan 0.000 0.455 53 Q N -0.027 119.679 119.800 -0.156 0.000 2.291 53 Q HA -0.103 4.220 4.340 -0.029 0.000 0.206 53 Q C 2.010 177.993 176.000 -0.028 0.000 0.976 53 Q CA 1.844 57.603 55.803 -0.072 0.000 0.875 53 Q CB -0.549 28.163 28.738 -0.044 0.000 0.927 53 Q HN 0.644 nan 8.270 nan 0.000 0.450 54 A N 1.820 124.634 122.820 -0.010 0.000 2.021 54 A HA -0.081 4.222 4.320 -0.029 0.000 0.216 54 A C 0.724 178.358 177.584 0.083 0.000 1.163 54 A CA 0.884 52.945 52.037 0.040 0.000 0.676 54 A CB 0.069 19.104 19.000 0.057 0.000 0.818 54 A HN 0.615 nan 8.150 nan 0.000 0.453 55 E N -1.043 119.222 120.200 0.108 0.000 3.011 55 E HA 0.195 4.528 4.350 -0.029 0.000 0.315 55 E C -2.602 174.146 176.600 0.246 0.000 1.176 55 E CA -1.558 54.963 56.400 0.202 0.000 0.819 55 E CB 0.941 30.810 29.700 0.281 0.000 1.508 55 E HN 0.177 nan 8.360 nan 0.000 0.381 56 P HA -0.232 nan 4.420 nan 0.000 0.230 56 P C 1.052 178.553 177.300 0.335 0.000 1.158 56 P CA 0.955 64.129 63.100 0.124 0.000 0.769 56 P CB 0.302 31.955 31.700 -0.079 0.000 0.807 57 Q N -0.467 119.602 119.800 0.449 0.000 2.403 57 Q HA 0.090 4.413 4.340 -0.029 0.000 0.203 57 Q C 0.610 176.997 176.000 0.645 0.000 0.932 57 Q CA 0.720 56.874 55.803 0.585 0.000 0.945 57 Q CB -0.474 28.589 28.738 0.541 0.000 1.045 57 Q HN 0.089 nan 8.270 nan 0.000 0.511 58 S N 0.730 116.828 115.700 0.664 0.000 2.588 58 S HA 0.236 4.689 4.470 -0.029 0.000 0.245 58 S C -0.010 174.865 174.600 0.458 0.000 1.021 58 S CA -0.441 58.154 58.200 0.660 0.000 1.006 58 S CB 0.691 64.220 63.200 0.549 0.000 0.830 58 S HN 0.136 nan 8.310 nan 0.000 0.468 59 V N 3.059 123.329 119.914 0.592 0.000 2.149 59 V HA 0.198 4.301 4.120 -0.029 0.000 0.245 59 V C 0.400 176.617 176.094 0.206 0.000 1.349 59 V CA -0.068 62.488 62.300 0.426 0.000 1.289 59 V CB -0.513 31.619 31.823 0.514 0.000 1.401 59 V HN 0.460 nan 8.190 nan 0.000 0.501 60 E N 2.737 122.860 120.200 -0.127 0.000 2.183 60 E HA 0.711 5.043 4.350 -0.029 0.000 0.271 60 E C 0.116 176.535 176.600 -0.300 0.000 0.919 60 E CA -0.325 55.775 56.400 -0.500 0.000 0.781 60 E CB 1.985 31.181 29.700 -0.840 0.000 1.140 60 E HN 0.567 nan 8.360 nan 0.000 0.402 61 G N 2.491 111.160 108.800 -0.217 0.000 2.749 61 G HA2 0.401 4.344 3.960 -0.029 0.000 0.300 61 G HA3 0.401 4.344 3.960 -0.029 0.000 0.300 61 G C -1.406 173.443 174.900 -0.085 0.000 1.352 61 G CA -0.896 44.116 45.100 -0.147 0.000 0.789 61 G HN 0.420 nan 8.290 nan 0.000 0.509 62 L N 1.059 122.245 121.223 -0.063 0.000 2.461 62 L HA 0.303 4.625 4.340 -0.029 0.000 0.272 62 L C 1.341 178.254 176.870 0.072 0.000 1.197 62 L CA -0.145 54.677 54.840 -0.031 0.000 0.836 62 L CB 0.707 42.748 42.059 -0.031 0.000 1.105 62 L HN 0.773 nan 8.230 nan 0.000 0.477 63 K N 1.081 121.491 120.400 0.017 0.000 2.488 63 K HA 0.693 4.996 4.320 -0.029 0.000 0.255 63 K C 0.703 177.352 176.600 0.081 0.000 1.036 63 K CA -0.167 56.148 56.287 0.048 0.000 0.990 63 K CB 0.141 32.600 32.500 -0.068 0.000 1.304 63 K HN 0.615 nan 8.250 nan 0.000 0.505 64 G N -0.471 108.376 108.800 0.079 0.000 2.157 64 G HA2 -0.270 3.673 3.960 -0.029 0.000 0.239 64 G HA3 -0.270 3.673 3.960 -0.029 0.000 0.239 64 G C -0.315 174.650 174.900 0.107 0.000 0.982 64 G CA 0.059 45.199 45.100 0.065 0.000 0.650 64 G HN 0.572 nan 8.290 nan 0.000 0.527 65 F N 2.582 122.556 119.950 0.040 0.000 2.563 65 F HA 0.484 4.992 4.527 -0.030 0.000 0.363 65 F C -0.288 175.515 175.800 0.005 0.000 1.123 65 F CA -0.887 57.122 58.000 0.015 0.000 1.307 65 F CB 1.116 40.160 39.000 0.072 0.000 1.115 65 F HN -0.036 nan 8.300 nan 0.000 0.592 66 P HA -0.012 nan 4.420 nan 0.000 0.257 66 P C 0.550 177.570 177.300 -0.468 0.000 1.241 66 P CA 0.573 62.937 63.100 -1.226 0.000 0.816 66 P CB 0.413 31.317 31.700 -1.326 0.000 1.150 67 Q N 0.686 120.344 119.800 -0.237 0.000 2.096 67 Q HA -0.019 4.304 4.340 -0.029 0.000 0.204 67 Q C 1.547 177.496 176.000 -0.085 0.000 0.982 67 Q CA 1.899 57.627 55.803 -0.125 0.000 0.850 67 Q CB -0.750 27.946 28.738 -0.071 0.000 0.901 67 Q HN 0.316 nan 8.270 nan 0.000 0.422 68 A N -2.057 120.731 122.820 -0.053 0.000 3.822 68 A HA 0.801 5.103 4.320 -0.029 0.000 0.181 68 A C 0.411 178.027 177.584 0.052 0.000 0.902 68 A CA -0.056 51.977 52.037 -0.007 0.000 0.825 68 A CB 0.180 19.181 19.000 0.001 0.000 1.447 68 A HN 0.460 nan 8.150 nan 0.000 0.732 69 G N -1.466 107.377 108.800 0.071 0.000 2.615 69 G HA2 0.048 3.991 3.960 -0.029 0.000 0.218 69 G HA3 0.048 3.991 3.960 -0.029 0.000 0.218 69 G C -2.932 171.988 174.900 0.034 0.000 1.339 69 G CA -0.340 44.827 45.100 0.110 0.000 0.884 69 G HN 0.812 nan 8.290 nan 0.000 0.559 70 P HA 0.449 nan 4.420 nan 0.000 0.262 70 P C 0.438 177.752 177.300 0.023 0.000 1.182 70 P CA 0.834 63.868 63.100 -0.110 0.000 0.761 70 P CB 0.581 32.060 31.700 -0.367 0.000 0.795 71 A N 3.358 126.215 122.820 0.062 0.000 2.425 71 A HA 0.102 4.405 4.320 -0.029 0.000 0.242 71 A C 0.315 177.942 177.584 0.072 0.000 1.077 71 A CA -0.275 51.813 52.037 0.085 0.000 0.781 71 A CB -0.152 18.924 19.000 0.127 0.000 1.020 71 A HN 0.482 nan 8.150 nan 0.000 0.494 72 D N 0.227 120.654 120.400 0.045 0.000 2.478 72 D HA 0.327 4.950 4.640 -0.029 0.000 0.234 72 D C 1.429 177.660 176.300 -0.115 0.000 1.154 72 D CA 2.053 56.063 54.000 0.016 0.000 0.874 72 D CB 0.528 41.339 40.800 0.019 0.000 1.198 72 D HN 1.133 nan 8.370 nan 0.000 0.455 73 G N 1.667 110.374 108.800 -0.155 0.000 2.225 73 G HA2 -0.264 3.679 3.960 -0.029 0.000 0.254 73 G HA3 -0.264 3.679 3.960 -0.029 0.000 0.254 73 G C 0.570 175.079 174.900 -0.653 0.000 0.988 73 G CA 0.142 45.004 45.100 -0.396 0.000 0.625 73 G HN 0.650 nan 8.290 nan 0.000 0.527 74 H N -0.619 118.401 119.070 -0.083 0.000 2.665 74 H HA 0.385 4.924 4.556 -0.027 0.000 0.248 74 H C 2.003 177.294 175.328 -0.060 0.000 1.175 74 H CA -0.060 55.922 56.048 -0.110 0.000 0.952 74 H CB -0.041 29.636 29.762 -0.142 0.000 1.883 74 H HN 0.404 nan 8.280 nan 0.000 0.623 75 I N 0.513 121.089 120.570 0.010 0.000 2.233 75 I HA -0.155 3.997 4.170 -0.029 0.000 0.243 75 I C 2.582 178.641 176.117 -0.096 0.000 1.093 75 I CA 1.230 62.465 61.300 -0.108 0.000 1.380 75 I CB -0.024 37.953 38.000 -0.038 0.000 1.067 75 I HN 0.197 nan 8.210 nan 0.000 0.413 76 A N 0.516 123.359 122.820 0.038 0.000 2.019 76 A HA -0.187 4.116 4.320 -0.029 0.000 0.219 76 A C 2.298 179.957 177.584 0.125 0.000 1.164 76 A CA 2.066 54.146 52.037 0.071 0.000 0.644 76 A CB -0.597 18.442 19.000 0.065 0.000 0.805 76 A HN 0.535 nan 8.150 nan 0.000 0.449 77 S N -2.444 113.362 115.700 0.176 0.000 2.540 77 S HA 0.493 4.946 4.470 -0.029 0.000 0.218 77 S C 0.947 175.650 174.600 0.171 0.000 0.977 77 S CA 0.994 59.371 58.200 0.296 0.000 0.918 77 S CB -0.056 63.436 63.200 0.486 0.000 0.806 77 S HN 1.973 nan 8.310 nan 0.000 0.496 78 A N 1.476 124.280 122.820 -0.027 0.000 2.872 78 A HA -0.171 4.132 4.320 -0.029 0.000 0.273 78 A C 0.699 178.207 177.584 -0.126 0.000 1.442 78 A CA 0.865 52.747 52.037 -0.258 0.000 0.801 78 A CB -2.547 16.391 19.000 -0.103 0.000 1.031 78 A HN 0.691 nan 8.150 nan 0.000 0.582 79 D N -1.919 118.513 120.400 0.053 0.000 2.837 79 D HA -0.187 4.436 4.640 -0.029 0.000 0.230 79 D C 0.045 176.395 176.300 0.085 0.000 1.152 79 D CA 2.078 56.176 54.000 0.163 0.000 0.736 79 D CB -0.864 39.957 40.800 0.035 0.000 1.084 79 D HN 1.063 nan 8.370 nan 0.000 0.429 80 K N 0.094 120.520 120.400 0.043 0.000 2.299 80 K HA 0.382 4.685 4.320 -0.029 0.000 0.268 80 K C 1.373 177.669 176.600 -0.507 0.000 1.075 80 K CA -0.330 55.821 56.287 -0.228 0.000 0.936 80 K CB 0.592 32.895 32.500 -0.328 0.000 1.228 80 K HN -0.154 nan 8.250 nan 0.000 0.454 81 S N 1.517 116.655 115.700 -0.937 0.000 2.399 81 S HA -0.213 4.240 4.470 -0.029 0.000 0.235 81 S C 1.659 175.803 174.600 -0.760 0.000 1.063 81 S CA 2.324 59.616 58.200 -1.514 0.000 1.070 81 S CB -0.204 62.529 63.200 -0.779 0.000 0.904 81 S HN 0.842 nan 8.310 nan 0.000 0.456 82 T N -0.427 113.945 114.554 -0.303 0.000 3.113 82 T HA 0.036 4.369 4.350 -0.029 0.000 0.263 82 T C 0.523 175.464 174.700 0.402 0.000 1.143 82 T CA 0.667 62.787 62.100 0.034 0.000 1.090 82 T CB -0.310 68.607 68.868 0.082 0.000 0.922 82 T HN 0.299 nan 8.240 nan 0.000 0.521 83 F N -0.335 119.583 119.950 -0.053 0.000 2.688 83 F HA 0.447 4.956 4.527 -0.029 0.000 0.310 83 F C 0.833 176.797 175.800 0.273 0.000 1.098 83 F CA -1.809 56.254 58.000 0.104 0.000 1.228 83 F CB -0.257 38.806 39.000 0.106 0.000 1.042 83 F HN 0.148 nan 8.300 nan 0.000 0.557 84 F N 1.051 121.150 119.950 0.248 0.000 2.346 84 F HA -0.165 4.346 4.527 -0.027 0.000 0.301 84 F C 1.889 177.821 175.800 0.219 0.000 1.070 84 F CA 0.871 58.999 58.000 0.214 0.000 1.407 84 F CB -0.976 38.119 39.000 0.159 0.000 1.072 84 F HN 0.071 nan 8.300 nan 0.000 0.543 85 E N 0.185 120.613 120.200 0.379 0.000 2.118 85 E HA -0.186 4.147 4.350 -0.029 0.000 0.195 85 E C 2.345 179.194 176.600 0.416 0.000 0.992 85 E CA 0.700 57.290 56.400 0.316 0.000 0.804 85 E CB -0.559 29.286 29.700 0.241 0.000 0.741 85 E HN 0.353 nan 8.360 nan 0.000 0.458 86 L N 0.919 122.354 121.223 0.353 0.000 2.265 86 L HA -0.183 4.139 4.340 -0.029 0.000 0.215 86 L C 1.232 178.293 176.870 0.318 0.000 1.117 86 L CA 0.875 55.871 54.840 0.261 0.000 0.782 86 L CB -0.293 41.835 42.059 0.116 0.000 0.914 86 L HN 0.106 nan 8.230 nan 0.000 0.441 87 D N -0.376 120.210 120.400 0.310 0.000 2.347 87 D HA -0.057 4.566 4.640 -0.029 0.000 0.215 87 D C 0.861 177.307 176.300 0.244 0.000 0.976 87 D CA 0.428 54.557 54.000 0.216 0.000 0.884 87 D CB 0.012 40.866 40.800 0.090 0.000 0.915 87 D HN 0.425 nan 8.370 nan 0.000 0.526 88 Q N 0.516 120.520 119.800 0.340 0.000 2.361 88 Q HA 0.143 4.466 4.340 -0.029 0.000 0.276 88 Q C -0.166 176.037 176.000 0.338 0.000 1.022 88 Q CA 0.603 56.552 55.803 0.242 0.000 0.898 88 Q CB 0.635 29.450 28.738 0.128 0.000 1.246 88 Q HN -0.110 nan 8.270 nan 0.000 0.410 89 Q N 1.488 121.396 119.800 0.180 0.000 2.309 89 Q HA 0.329 4.652 4.340 -0.029 0.000 0.254 89 Q C -1.712 174.325 176.000 0.062 0.000 0.938 89 Q CA -0.298 55.632 55.803 0.213 0.000 0.789 89 Q CB 1.766 30.658 28.738 0.257 0.000 1.313 89 Q HN 0.707 nan 8.270 nan 0.000 0.438 90 T N 0.513 115.070 114.554 0.005 0.000 2.864 90 T HA 0.586 4.919 4.350 -0.029 0.000 0.299 90 T C -2.220 172.450 174.700 -0.050 0.000 1.166 90 T CA -1.819 60.246 62.100 -0.058 0.000 1.007 90 T CB 1.512 70.321 68.868 -0.099 0.000 1.219 90 T HN 0.230 nan 8.240 nan 0.000 0.506 91 P HA -0.069 nan 4.420 nan 0.000 0.217 91 P C 1.265 178.547 177.300 -0.028 0.000 1.148 91 P CA 1.680 64.735 63.100 -0.075 0.000 0.828 91 P CB -0.002 31.637 31.700 -0.102 0.000 0.783 92 T N -5.909 108.613 114.554 -0.054 0.000 3.084 92 T HA 0.275 4.607 4.350 -0.029 0.000 0.270 92 T C 1.535 176.171 174.700 -0.106 0.000 1.008 92 T CA -0.423 61.648 62.100 -0.047 0.000 0.900 92 T CB -0.096 68.741 68.868 -0.051 0.000 1.084 92 T HN -0.183 nan 8.240 nan 0.000 0.538 93 R N 1.087 121.466 120.500 -0.203 0.000 2.115 93 R HA 0.002 4.325 4.340 -0.029 0.000 0.239 93 R C -0.195 175.772 176.300 -0.556 0.000 1.133 93 R CA 1.443 57.246 56.100 -0.495 0.000 0.935 93 R CB -0.399 29.445 30.300 -0.760 0.000 0.853 93 R HN 0.626 nan 8.270 nan 0.000 0.433 94 W N 0.163 121.497 121.300 0.056 0.000 2.448 94 W HA 0.331 4.974 4.660 -0.027 0.000 0.339 94 W C -0.088 176.462 176.519 0.052 0.000 1.124 94 W CA -1.315 56.065 57.345 0.058 0.000 1.262 94 W CB 0.361 29.871 29.460 0.083 0.000 1.251 94 W HN 0.058 nan 8.180 nan 0.000 0.597 95 N N 2.347 121.243 118.700 0.325 0.000 2.470 95 N HA 0.117 4.840 4.740 -0.029 0.000 0.268 95 N C -0.924 174.697 175.510 0.185 0.000 1.136 95 N CA 0.082 53.244 53.050 0.187 0.000 0.961 95 N CB 0.418 38.987 38.487 0.137 0.000 1.067 95 N HN 0.302 nan 8.380 nan 0.000 0.468 96 K N 2.641 123.129 120.400 0.147 0.000 2.164 96 K HA 0.425 4.727 4.320 -0.029 0.000 0.258 96 K C -0.761 175.898 176.600 0.099 0.000 0.951 96 K CA -0.807 55.563 56.287 0.139 0.000 0.844 96 K CB 1.390 33.978 32.500 0.147 0.000 1.099 96 K HN 0.348 nan 8.250 nan 0.000 0.435 97 L N 1.999 123.278 121.223 0.094 0.000 2.357 97 L HA 0.280 4.603 4.340 -0.029 0.000 0.273 97 L C 0.023 176.932 176.870 0.065 0.000 1.080 97 L CA -0.619 54.261 54.840 0.066 0.000 0.803 97 L CB 0.552 42.644 42.059 0.055 0.000 1.174 97 L HN 0.472 nan 8.230 nan 0.000 0.443 98 N N 3.512 122.239 118.700 0.045 0.000 2.426 98 N HA 0.577 5.300 4.740 -0.029 0.000 0.257 98 N C -0.961 174.564 175.510 0.026 0.000 1.002 98 N CA -0.184 52.891 53.050 0.042 0.000 0.942 98 N CB 1.411 39.918 38.487 0.033 0.000 1.112 98 N HN 0.406 nan 8.380 nan 0.000 0.499 99 L N 1.081 122.323 121.223 0.032 0.000 2.327 99 L HA 0.522 4.845 4.340 -0.029 0.000 0.258 99 L C 0.161 177.039 176.870 0.015 0.000 1.024 99 L CA -0.928 53.918 54.840 0.009 0.000 0.825 99 L CB 2.144 44.204 42.059 0.003 0.000 1.386 99 L HN 0.173 nan 8.230 nan 0.000 0.417 100 K N 0.027 120.426 120.400 -0.002 0.000 2.118 100 K HA 0.474 4.776 4.320 -0.029 0.000 0.254 100 K C -0.188 176.408 176.600 -0.006 0.000 0.961 100 K CA -0.671 55.616 56.287 0.001 0.000 0.876 100 K CB 1.719 34.216 32.500 -0.005 0.000 1.077 100 K HN 0.686 nan 8.250 nan 0.000 0.440 101 T N -1.066 113.483 114.554 -0.007 0.000 2.726 101 T HA 0.520 4.853 4.350 -0.029 0.000 0.294 101 T C 0.821 175.508 174.700 -0.021 0.000 1.013 101 T CA 0.035 62.120 62.100 -0.027 0.000 0.996 101 T CB 0.736 69.585 68.868 -0.033 0.000 1.016 101 T HN 0.864 nan 8.240 nan 0.000 0.529 102 G N 0.714 109.499 108.800 -0.026 0.000 2.548 102 G HA2 -0.020 3.923 3.960 -0.029 0.000 0.208 102 G HA3 -0.020 3.923 3.960 -0.029 0.000 0.208 102 G C -2.928 171.981 174.900 0.014 0.000 1.308 102 G CA -0.576 44.521 45.100 -0.005 0.000 0.924 102 G HN 0.889 nan 8.290 nan 0.000 0.540 103 P HA 0.154 nan 4.420 nan 0.000 0.262 103 P C -0.475 176.823 177.300 -0.003 0.000 1.182 103 P CA 0.525 63.643 63.100 0.029 0.000 0.761 103 P CB 0.416 32.127 31.700 0.018 0.000 0.795 104 N N 1.098 119.800 118.700 0.002 0.000 2.525 104 N HA 0.326 5.049 4.740 -0.029 0.000 0.270 104 N C -1.132 174.254 175.510 -0.206 0.000 1.321 104 N CA -0.560 52.397 53.050 -0.154 0.000 0.797 104 N CB 2.193 40.534 38.487 -0.244 0.000 1.529 104 N HN 0.244 nan 8.380 nan 0.000 0.491 105 S N 0.751 116.206 115.700 -0.408 0.000 2.561 105 S HA 0.610 5.062 4.470 -0.029 0.000 0.303 105 S C -1.235 173.059 174.600 -0.510 0.000 1.110 105 S CA -0.531 57.489 58.200 -0.299 0.000 1.034 105 S CB 0.544 63.636 63.200 -0.179 0.000 1.010 105 S HN 0.306 nan 8.310 nan 0.000 0.482 106 F N 1.472 121.351 119.950 -0.118 0.000 2.449 106 F HA 0.449 4.958 4.527 -0.030 0.000 0.342 106 F C 0.661 176.406 175.800 -0.092 0.000 1.127 106 F CA -0.603 57.349 58.000 -0.080 0.000 0.975 106 F CB 1.715 40.665 39.000 -0.084 0.000 1.146 106 F HN 0.277 nan 8.300 nan 0.000 0.444 107 T N 2.452 117.013 114.554 0.013 0.000 2.779 107 T HA 0.305 4.637 4.350 -0.029 0.000 0.280 107 T C -1.013 173.624 174.700 -0.105 0.000 0.987 107 T CA -0.549 61.504 62.100 -0.078 0.000 0.966 107 T CB 0.552 69.349 68.868 -0.118 0.000 0.933 107 T HN 0.357 nan 8.240 nan 0.000 0.442 108 W N 2.611 123.713 121.300 -0.330 0.000 2.449 108 W HA 0.567 5.210 4.660 -0.028 0.000 0.331 108 W C 0.450 176.687 176.519 -0.471 0.000 1.119 108 W CA -0.703 56.413 57.345 -0.382 0.000 1.240 108 W CB 0.883 30.044 29.460 -0.498 0.000 1.251 108 W HN 0.178 nan 8.180 nan 0.000 0.576 109 K N 4.430 124.591 120.400 -0.397 0.000 2.425 109 K HA 0.409 4.712 4.320 -0.029 0.000 0.259 109 K C -1.438 174.866 176.600 -0.494 0.000 0.978 109 K CA -0.417 55.556 56.287 -0.522 0.000 0.883 109 K CB 0.443 32.455 32.500 -0.814 0.000 1.110 109 K HN 0.586 nan 8.250 nan 0.000 0.436 110 L N 3.985 125.038 121.223 -0.284 0.000 2.282 110 L HA 0.334 4.656 4.340 -0.029 0.000 0.288 110 L C 1.613 178.423 176.870 -0.099 0.000 1.033 110 L CA -0.520 54.211 54.840 -0.181 0.000 0.807 110 L CB 1.511 43.451 42.059 -0.199 0.000 1.209 110 L HN 0.678 nan 8.230 nan 0.000 0.423 111 T N -1.290 113.256 114.554 -0.012 0.000 3.065 111 T HA 0.339 4.671 4.350 -0.029 0.000 0.252 111 T C 0.512 175.227 174.700 0.025 0.000 1.099 111 T CA 0.281 62.401 62.100 0.033 0.000 1.063 111 T CB 0.364 69.297 68.868 0.109 0.000 0.948 111 T HN 0.597 nan 8.240 nan 0.000 0.506 112 A N 1.179 124.004 122.820 0.009 0.000 2.429 112 A HA 0.691 4.994 4.320 -0.029 0.000 0.289 112 A C -0.724 176.676 177.584 -0.307 0.000 1.043 112 A CA -1.086 50.896 52.037 -0.092 0.000 0.722 112 A CB 1.183 20.207 19.000 0.041 0.000 1.243 112 A HN 0.341 nan 8.150 nan 0.000 0.415 113 R N 3.021 123.383 120.500 -0.230 0.000 2.207 113 R HA 0.508 4.831 4.340 -0.029 0.000 0.334 113 R C -0.861 175.365 176.300 -0.124 0.000 1.013 113 R CA -0.499 55.525 56.100 -0.126 0.000 0.858 113 R CB 0.779 31.066 30.300 -0.021 0.000 1.094 113 R HN 0.771 nan 8.270 nan 0.000 0.457 114 H N 0.052 119.254 119.070 0.221 0.000 2.670 114 H HA 0.152 4.690 4.556 -0.029 0.000 0.361 114 H C -0.016 175.361 175.328 0.083 0.000 1.169 114 H CA -0.982 55.112 56.048 0.077 0.000 1.198 114 H CB 1.852 31.564 29.762 -0.083 0.000 1.700 114 H HN 0.426 nan 8.280 nan 0.000 0.542 115 S N 1.007 116.799 115.700 0.154 0.000 2.575 115 S HA 0.042 4.495 4.470 -0.029 0.000 0.295 115 S C -0.235 174.393 174.600 0.046 0.000 1.267 115 S CA 0.016 58.263 58.200 0.079 0.000 1.074 115 S CB -0.339 62.877 63.200 0.028 0.000 0.829 115 S HN 0.574 nan 8.310 nan 0.000 0.497 116 T N 5.356 119.948 114.554 0.063 0.000 2.807 116 T HA 0.367 4.699 4.350 -0.029 0.000 0.279 116 T C 1.081 175.749 174.700 -0.053 0.000 0.993 116 T CA -0.678 61.428 62.100 0.009 0.000 0.970 116 T CB 1.753 70.681 68.868 0.100 0.000 0.950 116 T HN 0.670 nan 8.240 nan 0.000 0.441 117 T N 2.041 116.516 114.554 -0.131 0.000 2.904 117 T HA 0.193 4.525 4.350 -0.029 0.000 0.243 117 T C 0.899 175.532 174.700 -0.111 0.000 1.024 117 T CA 0.431 62.470 62.100 -0.101 0.000 1.158 117 T CB 0.114 68.916 68.868 -0.111 0.000 0.867 117 T HN 0.770 nan 8.240 nan 0.000 0.429 118 S N -1.011 114.561 115.700 -0.214 0.000 2.615 118 S HA 0.617 5.070 4.470 -0.029 0.000 0.269 118 S C -2.490 171.886 174.600 -0.374 0.000 1.161 118 S CA -1.231 56.857 58.200 -0.186 0.000 0.817 118 S CB 0.964 64.115 63.200 -0.082 0.000 1.131 118 S HN 0.401 nan 8.310 nan 0.000 0.467 119 W N 0.493 121.753 121.300 -0.066 0.000 2.683 119 W HA 0.746 5.388 4.660 -0.030 0.000 0.329 119 W C 0.117 176.495 176.519 -0.235 0.000 1.037 119 W CA -0.606 56.617 57.345 -0.203 0.000 1.232 119 W CB 1.812 31.084 29.460 -0.314 0.000 1.390 119 W HN 0.618 nan 8.180 nan 0.000 0.465 120 R N 1.883 122.275 120.500 -0.179 0.000 2.686 120 R HA 0.575 4.898 4.340 -0.029 0.000 0.283 120 R C -1.748 174.171 176.300 -0.636 0.000 0.978 120 R CA -1.307 54.583 56.100 -0.349 0.000 0.897 120 R CB 2.406 32.521 30.300 -0.310 0.000 1.192 120 R HN 0.419 nan 8.270 nan 0.000 0.457 121 Y N 1.728 121.655 120.300 -0.623 0.000 2.331 121 Y HA 0.450 4.982 4.550 -0.030 0.000 0.334 121 Y C -0.551 174.853 175.900 -0.827 0.000 0.960 121 Y CA -0.636 57.050 58.100 -0.691 0.000 1.130 121 Y CB 1.239 39.012 38.460 -1.145 0.000 1.164 121 Y HN 0.391 nan 8.280 nan 0.000 0.458 122 F N 3.590 123.513 119.950 -0.046 0.000 2.556 122 F HA 0.704 5.213 4.527 -0.029 0.000 0.327 122 F C -0.333 175.750 175.800 0.471 0.000 1.059 122 F CA -1.114 57.004 58.000 0.196 0.000 0.953 122 F CB 1.943 40.968 39.000 0.041 0.000 1.227 122 F HN 0.283 nan 8.300 nan 0.000 0.478 123 I N 0.747 121.750 120.570 0.722 0.000 2.769 123 I HA 0.345 4.497 4.170 -0.029 0.000 0.298 123 I C -0.405 175.925 176.117 0.356 0.000 1.128 123 I CA -0.621 60.969 61.300 0.482 0.000 1.031 123 I CB 2.203 40.311 38.000 0.179 0.000 1.235 123 I HN 0.761 nan 8.210 nan 0.000 0.423 124 T N 3.180 117.756 114.554 0.036 0.000 2.908 124 T HA 0.119 4.451 4.350 -0.029 0.000 0.325 124 T C 0.098 174.778 174.700 -0.034 0.000 1.092 124 T CA -0.338 61.574 62.100 -0.314 0.000 1.125 124 T CB 0.240 68.438 68.868 -1.117 0.000 1.016 124 T HN 0.520 nan 8.240 nan 0.000 0.550 125 K N 2.382 122.824 120.400 0.072 0.000 2.168 125 K HA 0.293 4.596 4.320 -0.029 0.000 0.258 125 K C -2.478 174.313 176.600 0.319 0.000 1.010 125 K CA -1.705 54.683 56.287 0.169 0.000 0.929 125 K CB 0.017 32.620 32.500 0.172 0.000 0.998 125 K HN 0.406 nan 8.250 nan 0.000 0.479 126 P HA 0.052 nan 4.420 nan 0.000 0.268 126 P C -0.961 176.514 177.300 0.291 0.000 1.205 126 P CA 0.251 63.553 63.100 0.338 0.000 0.771 126 P CB 0.321 32.133 31.700 0.187 0.000 0.858 127 N N -1.226 117.635 118.700 0.268 0.000 2.818 127 N HA -0.119 4.603 4.740 -0.029 0.000 0.250 127 N C -0.377 175.199 175.510 0.110 0.000 1.108 127 N CA 0.446 53.563 53.050 0.113 0.000 0.745 127 N CB -1.467 37.068 38.487 0.080 0.000 1.104 127 N HN 0.548 nan 8.380 nan 0.000 0.557 128 W N 0.413 121.719 121.300 0.010 0.000 2.126 128 W HA 0.494 5.149 4.660 -0.008 0.000 0.346 128 W C 0.222 176.713 176.519 -0.046 0.000 1.279 128 W CA -0.436 56.895 57.345 -0.022 0.000 1.259 128 W CB 0.393 29.826 29.460 -0.044 0.000 1.133 128 W HN -0.000 nan 8.180 nan 0.000 0.592 129 D N 2.103 122.415 120.400 -0.147 0.000 2.374 129 D HA 0.306 4.928 4.640 -0.029 0.000 0.240 129 D C 0.867 176.796 176.300 -0.619 0.000 1.229 129 D CA -0.024 53.766 54.000 -0.349 0.000 0.895 129 D CB 1.107 41.829 40.800 -0.130 0.000 1.046 129 D HN 0.449 nan 8.370 nan 0.000 0.498 130 A N 2.826 124.999 122.820 -1.078 0.000 2.252 130 A HA -0.019 4.284 4.320 -0.029 0.000 0.207 130 A C 1.576 178.945 177.584 -0.359 0.000 1.194 130 A CA 0.569 51.968 52.037 -1.064 0.000 0.809 130 A CB -0.126 18.235 19.000 -1.065 0.000 0.814 130 A HN 0.455 nan 8.150 nan 0.000 0.482 131 S N -1.734 113.813 115.700 -0.255 0.000 2.539 131 S HA 0.253 4.705 4.470 -0.029 0.000 0.221 131 S C 0.320 174.881 174.600 -0.065 0.000 0.987 131 S CA -0.396 57.726 58.200 -0.130 0.000 0.929 131 S CB 0.223 63.347 63.200 -0.127 0.000 0.832 131 S HN 0.336 nan 8.310 nan 0.000 0.492 132 Q N 1.510 121.285 119.800 -0.041 0.000 2.394 132 Q HA 0.567 4.890 4.340 -0.029 0.000 0.273 132 Q C -3.086 172.954 176.000 0.066 0.000 1.089 132 Q CA -2.354 53.452 55.803 0.005 0.000 0.812 132 Q CB 1.477 30.212 28.738 -0.005 0.000 1.353 132 Q HN 0.086 nan 8.270 nan 0.000 0.438 133 P HA 0.011 nan 4.420 nan 0.000 0.265 133 P C -0.296 177.052 177.300 0.079 0.000 1.187 133 P CA 0.101 63.234 63.100 0.056 0.000 0.766 133 P CB 0.419 32.096 31.700 -0.039 0.000 0.820 134 L N 2.349 123.645 121.223 0.123 0.000 2.525 134 L HA 0.178 4.500 4.340 -0.029 0.000 0.278 134 L C 1.215 178.165 176.870 0.132 0.000 1.218 134 L CA 0.740 55.663 54.840 0.138 0.000 0.878 134 L CB -0.359 41.824 42.059 0.207 0.000 1.127 134 L HN 0.512 nan 8.230 nan 0.000 0.492 135 T N -0.982 113.666 114.554 0.155 0.000 2.838 135 T HA 0.396 4.729 4.350 -0.029 0.000 0.292 135 T C 0.799 175.661 174.700 0.269 0.000 1.113 135 T CA -1.006 61.191 62.100 0.162 0.000 1.008 135 T CB 1.528 70.448 68.868 0.088 0.000 1.259 135 T HN 0.487 nan 8.240 nan 0.000 0.520 136 R N 0.148 120.781 120.500 0.222 0.000 2.120 136 R HA 0.040 4.362 4.340 -0.029 0.000 0.234 136 R C 2.498 178.915 176.300 0.195 0.000 1.123 136 R CA 1.349 57.581 56.100 0.221 0.000 0.975 136 R CB -0.726 29.601 30.300 0.044 0.000 0.866 136 R HN 0.776 nan 8.270 nan 0.000 0.446 137 A N 0.264 123.164 122.820 0.133 0.000 2.172 137 A HA -0.064 4.239 4.320 -0.029 0.000 0.216 137 A C 1.906 179.560 177.584 0.117 0.000 1.154 137 A CA 1.189 53.291 52.037 0.109 0.000 0.701 137 A CB -0.108 18.939 19.000 0.078 0.000 0.789 137 A HN 0.188 nan 8.150 nan 0.000 0.465 138 S N -1.045 114.715 115.700 0.100 0.000 2.446 138 S HA 0.224 4.677 4.470 -0.029 0.000 0.225 138 S C 0.103 174.598 174.600 -0.175 0.000 1.016 138 S CA 0.232 58.419 58.200 -0.022 0.000 0.943 138 S CB -0.170 62.927 63.200 -0.172 0.000 0.786 138 S HN 0.462 nan 8.310 nan 0.000 0.508 139 F N 1.902 121.919 119.950 0.112 0.000 2.432 139 F HA 0.388 4.901 4.527 -0.024 0.000 0.329 139 F C 0.347 176.234 175.800 0.146 0.000 1.076 139 F CA -1.723 56.348 58.000 0.119 0.000 1.018 139 F CB 0.555 39.637 39.000 0.136 0.000 1.201 139 F HN -0.125 nan 8.300 nan 0.000 0.489 140 D N 2.555 123.201 120.400 0.410 0.000 2.325 140 D HA 0.108 4.731 4.640 -0.029 0.000 0.251 140 D C 0.733 177.278 176.300 0.408 0.000 1.196 140 D CA 0.139 54.325 54.000 0.311 0.000 0.866 140 D CB 0.829 41.789 40.800 0.268 0.000 1.101 140 D HN 0.530 nan 8.370 nan 0.000 0.476 141 L N 2.792 124.193 121.223 0.297 0.000 2.622 141 L HA -0.008 4.314 4.340 -0.029 0.000 0.233 141 L C 0.892 178.006 176.870 0.405 0.000 1.156 141 L CA 0.573 55.591 54.840 0.296 0.000 0.866 141 L CB -0.262 41.847 42.059 0.083 0.000 0.980 141 L HN 0.281 nan 8.230 nan 0.000 0.448 142 T N 2.498 117.230 114.554 0.297 0.000 2.743 142 T HA 0.275 4.608 4.350 -0.029 0.000 0.292 142 T C -2.231 172.497 174.700 0.046 0.000 0.972 142 T CA -1.212 60.978 62.100 0.151 0.000 0.967 142 T CB 1.399 70.322 68.868 0.091 0.000 0.926 142 T HN -0.033 nan 8.240 nan 0.000 0.459 143 P HA 0.069 nan 4.420 nan 0.000 0.268 143 P C 0.700 177.840 177.300 -0.268 0.000 1.205 143 P CA -0.398 62.281 63.100 -0.702 0.000 0.771 143 P CB 0.488 31.473 31.700 -1.190 0.000 0.858 144 F N 1.082 120.937 119.950 -0.159 0.000 2.451 144 F HA 0.089 4.599 4.527 -0.029 0.000 0.299 144 F C 0.936 176.670 175.800 -0.109 0.000 1.101 144 F CA -0.567 57.383 58.000 -0.083 0.000 1.436 144 F CB -0.794 38.192 39.000 -0.023 0.000 1.074 144 F HN 0.333 nan 8.300 nan 0.000 0.553 145 c N -0.477 117.864 118.600 -0.432 0.000 3.239 145 c HA 0.750 5.303 4.570 -0.029 0.000 0.329 145 c C -1.098 172.729 174.090 -0.438 0.000 1.252 145 c CA -0.955 55.147 56.329 -0.379 0.000 1.323 145 c CB 1.062 43.413 42.510 -0.265 0.000 1.663 145 c HN 0.626 nan 8.230 nan 0.000 0.487 146 Q N 0.863 120.309 119.800 -0.589 0.000 2.309 146 Q HA 0.753 5.075 4.340 -0.029 0.000 0.273 146 Q C -2.208 173.375 176.000 -0.695 0.000 1.040 146 Q CA -0.376 55.158 55.803 -0.448 0.000 0.834 146 Q CB 1.870 30.429 28.738 -0.298 0.000 1.345 146 Q HN 0.756 nan 8.270 nan 0.000 0.414 147 F N 2.248 122.163 119.950 -0.060 0.000 2.507 147 F HA 0.494 5.004 4.527 -0.029 0.000 0.328 147 F C -0.173 175.683 175.800 0.093 0.000 1.136 147 F CA -0.868 57.142 58.000 0.017 0.000 0.930 147 F CB 1.742 40.728 39.000 -0.024 0.000 1.166 147 F HN 0.379 nan 8.300 nan 0.000 0.436 148 N N 2.791 121.594 118.700 0.172 0.000 2.424 148 N HA 0.187 4.910 4.740 -0.029 0.000 0.271 148 N C -0.533 175.064 175.510 0.145 0.000 0.985 148 N CA -0.378 52.738 53.050 0.110 0.000 0.921 148 N CB 1.785 40.291 38.487 0.031 0.000 1.149 148 N HN 0.583 nan 8.380 nan 0.000 0.492 149 D N 0.550 121.035 120.400 0.142 0.000 2.340 149 D HA 0.132 4.755 4.640 -0.029 0.000 0.217 149 D C 1.234 177.584 176.300 0.084 0.000 1.081 149 D CA 0.072 54.160 54.000 0.147 0.000 0.842 149 D CB -0.047 40.876 40.800 0.206 0.000 0.934 149 D HN 0.827 nan 8.370 nan 0.000 0.511 150 G N 0.519 109.349 108.800 0.051 0.000 2.269 150 G HA2 -0.222 3.721 3.960 -0.029 0.000 0.277 150 G HA3 -0.222 3.721 3.960 -0.029 0.000 0.277 150 G C 1.225 176.140 174.900 0.024 0.000 1.008 150 G CA 0.631 45.749 45.100 0.030 0.000 0.774 150 G HN 0.825 nan 8.290 nan 0.000 0.511 151 G N -2.107 106.707 108.800 0.022 0.000 2.176 151 G HA2 0.176 4.119 3.960 -0.029 0.000 0.253 151 G HA3 0.176 4.119 3.960 -0.029 0.000 0.253 151 G C 0.892 175.816 174.900 0.040 0.000 0.979 151 G CA 1.126 46.237 45.100 0.018 0.000 0.641 151 G HN 2.278 nan 8.290 nan 0.000 0.530 152 A N -0.082 122.773 122.820 0.057 0.000 2.425 152 A HA 0.636 4.939 4.320 -0.029 0.000 0.242 152 A C 0.630 178.268 177.584 0.090 0.000 1.077 152 A CA 0.216 52.293 52.037 0.066 0.000 0.781 152 A CB 0.248 19.290 19.000 0.069 0.000 1.020 152 A HN 0.819 nan 8.150 nan 0.000 0.494 153 I N 3.424 124.042 120.570 0.081 0.000 2.352 153 I HA 0.235 4.388 4.170 -0.029 0.000 0.290 153 I C -1.517 174.655 176.117 0.093 0.000 1.036 153 I CA -1.557 59.802 61.300 0.099 0.000 1.336 153 I CB 1.136 39.180 38.000 0.074 0.000 1.407 153 I HN 0.583 nan 8.210 nan 0.000 0.497 154 P HA 0.240 nan 4.420 nan 0.000 0.274 154 P C -0.565 176.732 177.300 -0.005 0.000 1.246 154 P CA -0.426 62.719 63.100 0.076 0.000 0.795 154 P CB 0.949 32.742 31.700 0.155 0.000 1.006 155 A N 0.960 123.742 122.820 -0.064 0.000 2.296 155 A HA 0.460 4.762 4.320 -0.029 0.000 0.264 155 A C 1.653 179.165 177.584 -0.120 0.000 1.097 155 A CA 0.172 52.158 52.037 -0.084 0.000 0.811 155 A CB -0.486 18.453 19.000 -0.102 0.000 1.072 155 A HN 0.568 nan 8.150 nan 0.000 0.495 156 A N -0.947 121.808 122.820 -0.108 0.000 2.070 156 A HA 0.082 4.384 4.320 -0.029 0.000 0.220 156 A C 1.061 178.541 177.584 -0.173 0.000 1.159 156 A CA 1.745 53.708 52.037 -0.125 0.000 0.656 156 A CB -0.237 18.708 19.000 -0.091 0.000 0.800 156 A HN 0.727 nan 8.150 nan 0.000 0.453 157 Q N -1.011 118.677 119.800 -0.186 0.000 2.337 157 Q HA 0.602 4.924 4.340 -0.029 0.000 0.270 157 Q C -1.595 174.225 176.000 -0.300 0.000 1.043 157 Q CA -0.183 55.488 55.803 -0.221 0.000 0.794 157 Q CB 2.265 30.900 28.738 -0.172 0.000 1.281 157 Q HN 0.059 nan 8.270 nan 0.000 0.446 158 V N 2.779 122.452 119.914 -0.401 0.000 2.577 158 V HA 0.637 4.739 4.120 -0.029 0.000 0.303 158 V C -0.824 174.884 176.094 -0.644 0.000 1.042 158 V CA -0.643 61.277 62.300 -0.634 0.000 0.872 158 V CB 2.296 33.494 31.823 -1.043 0.000 0.998 158 V HN 0.823 nan 8.190 nan 0.000 0.423 159 T N 3.762 117.917 114.554 -0.666 0.000 2.812 159 T HA 0.588 4.921 4.350 -0.029 0.000 0.282 159 T C -0.849 173.443 174.700 -0.680 0.000 0.990 159 T CA -0.460 61.325 62.100 -0.524 0.000 0.960 159 T CB 0.771 69.463 68.868 -0.293 0.000 0.948 159 T HN 0.738 nan 8.240 nan 0.000 0.438 160 H N 1.388 120.275 119.070 -0.304 0.000 2.495 160 H HA 0.479 5.017 4.556 -0.029 0.000 0.348 160 H C -0.200 175.048 175.328 -0.135 0.000 1.113 160 H CA -0.872 54.892 56.048 -0.474 0.000 1.195 160 H CB 1.454 30.813 29.762 -0.673 0.000 1.521 160 H HN 0.354 nan 8.280 nan 0.000 0.509 161 Q N 2.503 122.347 119.800 0.072 0.000 2.333 161 Q HA 0.495 4.818 4.340 -0.029 0.000 0.268 161 Q C -1.120 175.043 176.000 0.272 0.000 1.007 161 Q CA -0.538 55.358 55.803 0.155 0.000 0.810 161 Q CB 1.912 30.696 28.738 0.077 0.000 1.264 161 Q HN 0.583 nan 8.270 nan 0.000 0.452 162 c N 1.392 120.182 118.600 0.318 0.000 3.236 162 c HA 0.471 5.023 4.570 -0.029 0.000 0.312 162 c C -0.501 173.780 174.090 0.318 0.000 1.374 162 c CA -1.025 55.504 56.329 0.335 0.000 1.455 162 c CB 2.026 44.746 42.510 0.351 0.000 1.834 162 c HN 0.755 nan 8.230 nan 0.000 0.460 163 N N 1.063 119.919 118.700 0.259 0.000 2.437 163 N HA 0.535 5.258 4.740 -0.029 0.000 0.259 163 N C -0.670 174.849 175.510 0.014 0.000 0.983 163 N CA -0.170 52.958 53.050 0.130 0.000 0.937 163 N CB 0.507 39.040 38.487 0.078 0.000 1.122 163 N HN 0.507 nan 8.380 nan 0.000 0.499 164 I N 3.444 123.962 120.570 -0.088 0.000 2.556 164 I HA 0.125 4.277 4.170 -0.029 0.000 0.284 164 I C -1.788 174.161 176.117 -0.280 0.000 1.114 164 I CA -1.606 59.464 61.300 -0.383 0.000 1.418 164 I CB 0.677 38.557 38.000 -0.200 0.000 1.394 164 I HN 0.244 nan 8.210 nan 0.000 0.552 165 P HA -0.069 nan 4.420 nan 0.000 0.261 165 P C 0.213 177.439 177.300 -0.123 0.000 1.183 165 P CA 0.182 63.173 63.100 -0.183 0.000 0.761 165 P CB 0.774 32.368 31.700 -0.177 0.000 0.785 166 A N 4.184 126.965 122.820 -0.066 0.000 2.070 166 A HA -0.181 4.122 4.320 -0.029 0.000 0.220 166 A C 1.523 179.092 177.584 -0.025 0.000 1.159 166 A CA 1.708 53.722 52.037 -0.037 0.000 0.656 166 A CB -0.888 18.102 19.000 -0.017 0.000 0.800 166 A HN 0.610 nan 8.150 nan 0.000 0.453 167 D N -0.818 119.565 120.400 -0.029 0.000 2.336 167 D HA -0.027 4.596 4.640 -0.029 0.000 0.229 167 D C 0.185 176.483 176.300 -0.004 0.000 1.061 167 D CA 0.051 54.048 54.000 -0.004 0.000 0.875 167 D CB -0.136 40.667 40.800 0.006 0.000 0.904 167 D HN 0.080 nan 8.370 nan 0.000 0.525 168 R N 0.738 121.205 120.500 -0.057 0.000 2.294 168 R HA 0.503 4.825 4.340 -0.029 0.000 0.319 168 R C -0.097 176.234 176.300 0.050 0.000 0.984 168 R CA -0.445 55.591 56.100 -0.107 0.000 0.861 168 R CB 1.273 31.339 30.300 -0.391 0.000 1.104 168 R HN 0.224 nan 8.270 nan 0.000 0.451 169 S N 0.052 115.899 115.700 0.245 0.000 2.569 169 S HA 0.823 5.276 4.470 -0.029 0.000 0.280 169 S C 0.317 175.088 174.600 0.286 0.000 1.111 169 S CA -0.034 58.298 58.200 0.219 0.000 0.887 169 S CB 2.481 65.758 63.200 0.129 0.000 1.095 169 S HN 0.924 nan 8.310 nan 0.000 0.476 170 G N 1.470 110.385 108.800 0.191 0.000 2.562 170 G HA2 -0.132 3.811 3.960 -0.029 0.000 0.250 170 G HA3 -0.132 3.811 3.960 -0.029 0.000 0.250 170 G C 0.071 175.058 174.900 0.146 0.000 1.269 170 G CA -0.198 44.977 45.100 0.126 0.000 0.919 170 G HN 1.940 nan 8.290 nan 0.000 0.574 171 S N 1.001 116.731 115.700 0.049 0.000 2.498 171 S HA 0.527 4.979 4.470 -0.029 0.000 0.281 171 S C 0.110 174.767 174.600 0.094 0.000 1.265 171 S CA 0.341 58.608 58.200 0.111 0.000 1.071 171 S CB -0.291 62.968 63.200 0.099 0.000 0.894 171 S HN 0.760 nan 8.310 nan 0.000 0.491 172 H N 1.854 121.151 119.070 0.377 0.000 2.966 172 H HA 0.517 5.058 4.556 -0.025 0.000 0.330 172 H C -1.275 174.032 175.328 -0.035 0.000 1.292 172 H CA -0.575 55.559 56.048 0.143 0.000 1.127 172 H CB 1.757 31.545 29.762 0.043 0.000 1.863 172 H HN 0.417 nan 8.280 nan 0.000 0.543 173 V N 2.638 122.439 119.914 -0.188 0.000 2.525 173 V HA 0.324 4.427 4.120 -0.029 0.000 0.299 173 V C 0.083 176.272 176.094 0.158 0.000 1.034 173 V CA -0.534 61.732 62.300 -0.056 0.000 0.863 173 V CB 1.794 33.482 31.823 -0.225 0.000 0.999 173 V HN 0.434 nan 8.190 nan 0.000 0.423 174 I N 5.290 126.017 120.570 0.261 0.000 2.353 174 I HA 0.406 4.559 4.170 -0.029 0.000 0.293 174 I C -0.653 175.659 176.117 0.325 0.000 0.992 174 I CA -0.614 60.913 61.300 0.378 0.000 1.268 174 I CB 1.713 39.976 38.000 0.437 0.000 1.387 174 I HN 0.414 nan 8.210 nan 0.000 0.478 175 L N 7.353 128.755 121.223 0.298 0.000 2.298 175 L HA 0.651 4.973 4.340 -0.029 0.000 0.284 175 L C -0.121 176.813 176.870 0.108 0.000 1.013 175 L CA -0.102 54.797 54.840 0.098 0.000 0.824 175 L CB 1.164 43.048 42.059 -0.291 0.000 1.221 175 L HN 0.652 nan 8.230 nan 0.000 0.418 176 A N 5.479 128.337 122.820 0.064 0.000 2.260 176 A HA 0.727 5.030 4.320 -0.029 0.000 0.308 176 A C -0.930 176.731 177.584 0.129 0.000 1.254 176 A CA -0.481 51.517 52.037 -0.064 0.000 0.874 176 A CB 0.744 19.762 19.000 0.029 0.000 1.153 176 A HN 0.507 nan 8.150 nan 0.000 0.527 177 V N 2.509 122.429 119.914 0.011 0.000 2.495 177 V HA 0.455 4.558 4.120 -0.029 0.000 0.298 177 V C -0.906 175.176 176.094 -0.020 0.000 1.031 177 V CA -0.517 61.738 62.300 -0.075 0.000 0.871 177 V CB 1.653 33.362 31.823 -0.190 0.000 0.988 177 V HN 0.921 nan 8.190 nan 0.000 0.432 178 W N 4.343 125.443 121.300 -0.332 0.000 2.362 178 W HA 0.610 5.252 4.660 -0.030 0.000 0.316 178 W C -0.926 175.304 176.519 -0.481 0.000 1.024 178 W CA -1.489 55.472 57.345 -0.641 0.000 1.270 178 W CB 1.073 30.004 29.460 -0.880 0.000 1.273 178 W HN 0.552 nan 8.180 nan 0.000 0.424 179 D N 5.667 125.870 120.400 -0.329 0.000 2.280 179 D HA 0.242 4.865 4.640 -0.029 0.000 0.243 179 D C 0.173 176.202 176.300 -0.452 0.000 1.129 179 D CA -0.031 53.759 54.000 -0.349 0.000 0.848 179 D CB 1.109 41.783 40.800 -0.209 0.000 1.107 179 D HN 0.070 nan 8.370 nan 0.000 0.471 180 I N 2.224 122.503 120.570 -0.484 0.000 2.395 180 I HA 0.184 4.337 4.170 -0.029 0.000 0.289 180 I C 1.415 177.380 176.117 -0.254 0.000 1.023 180 I CA -0.386 60.651 61.300 -0.438 0.000 1.350 180 I CB 0.942 38.663 38.000 -0.464 0.000 1.409 180 I HN 0.429 nan 8.210 nan 0.000 0.507 181 A N 5.080 127.792 122.820 -0.180 0.000 1.970 181 A HA -0.103 4.200 4.320 -0.029 0.000 0.216 181 A C 1.212 178.734 177.584 -0.103 0.000 1.170 181 A CA 1.132 53.098 52.037 -0.118 0.000 0.645 181 A CB -0.323 18.633 19.000 -0.074 0.000 0.816 181 A HN 0.790 nan 8.150 nan 0.000 0.447 182 D N -0.775 119.558 120.400 -0.111 0.000 2.402 182 D HA 0.098 4.721 4.640 -0.029 0.000 0.216 182 D C 0.513 176.743 176.300 -0.116 0.000 1.128 182 D CA 0.770 54.714 54.000 -0.094 0.000 0.833 182 D CB -0.547 40.213 40.800 -0.067 0.000 0.971 182 D HN 0.376 nan 8.370 nan 0.000 0.503 183 T N -5.005 109.457 114.554 -0.153 0.000 2.804 183 T HA 0.660 4.993 4.350 -0.029 0.000 0.290 183 T C 0.471 175.077 174.700 -0.157 0.000 1.099 183 T CA -0.439 61.564 62.100 -0.162 0.000 1.011 183 T CB 1.469 70.205 68.868 -0.220 0.000 1.291 183 T HN -0.124 nan 8.240 nan 0.000 0.523 184 A N 0.664 123.396 122.820 -0.146 0.000 2.278 184 A HA 0.337 4.640 4.320 -0.029 0.000 0.212 184 A C 0.632 178.128 177.584 -0.148 0.000 1.213 184 A CA -0.298 51.664 52.037 -0.125 0.000 0.840 184 A CB -0.760 18.180 19.000 -0.099 0.000 0.866 184 A HN 0.696 nan 8.150 nan 0.000 0.489 185 N N -0.432 118.139 118.700 -0.215 0.000 2.525 185 N HA 0.762 5.485 4.740 -0.029 0.000 0.288 185 N C -0.435 174.878 175.510 -0.328 0.000 1.242 185 N CA 0.171 53.060 53.050 -0.269 0.000 0.905 185 N CB 1.596 39.856 38.487 -0.380 0.000 1.258 185 N HN 0.211 nan 8.380 nan 0.000 0.551 186 A N -0.153 122.451 122.820 -0.359 0.000 2.609 186 A HA 0.727 5.030 4.320 -0.029 0.000 0.291 186 A C -1.846 175.436 177.584 -0.504 0.000 1.096 186 A CA -0.604 51.187 52.037 -0.410 0.000 0.684 186 A CB 0.817 19.599 19.000 -0.364 0.000 1.282 186 A HN 0.422 nan 8.150 nan 0.000 0.412 187 F N 0.315 120.099 119.950 -0.276 0.000 2.443 187 F HA 0.630 5.139 4.527 -0.029 0.000 0.335 187 F C -0.788 174.984 175.800 -0.045 0.000 1.104 187 F CA -0.050 57.976 58.000 0.042 0.000 1.013 187 F CB 1.646 40.832 39.000 0.309 0.000 1.136 187 F HN 0.440 nan 8.300 nan 0.000 0.470 188 Y N 2.167 122.639 120.300 0.286 0.000 2.328 188 Y HA 0.443 4.976 4.550 -0.029 0.000 0.337 188 Y C -0.284 175.730 175.900 0.189 0.000 0.966 188 Y CA -0.943 57.255 58.100 0.163 0.000 1.136 188 Y CB 1.407 39.850 38.460 -0.028 0.000 1.170 188 Y HN 0.366 nan 8.280 nan 0.000 0.470 189 Q N 2.874 122.815 119.800 0.235 0.000 2.454 189 Q HA 0.547 4.870 4.340 -0.029 0.000 0.255 189 Q C -0.603 175.437 176.000 0.067 0.000 1.034 189 Q CA -0.582 55.282 55.803 0.102 0.000 0.736 189 Q CB 1.968 30.630 28.738 -0.127 0.000 1.210 189 Q HN 0.825 nan 8.270 nan 0.000 0.500 190 A N 3.767 126.622 122.820 0.059 0.000 2.388 190 A HA 0.610 4.913 4.320 -0.029 0.000 0.257 190 A C -0.063 177.536 177.584 0.025 0.000 1.095 190 A CA -0.072 51.993 52.037 0.048 0.000 0.791 190 A CB 0.331 19.330 19.000 -0.000 0.000 1.029 190 A HN 0.696 nan 8.150 nan 0.000 0.489 191 I N 2.165 122.787 120.570 0.087 0.000 2.478 191 I HA 0.234 4.387 4.170 -0.029 0.000 0.287 191 I C -0.979 175.209 176.117 0.117 0.000 1.042 191 I CA -0.597 60.765 61.300 0.104 0.000 1.067 191 I CB 2.077 40.194 38.000 0.194 0.000 1.233 191 I HN 0.581 nan 8.210 nan 0.000 0.431 192 D N 6.816 127.274 120.400 0.096 0.000 2.249 192 D HA 0.429 5.052 4.640 -0.029 0.000 0.246 192 D C -0.311 176.089 176.300 0.165 0.000 1.114 192 D CA 0.045 54.135 54.000 0.149 0.000 0.854 192 D CB 2.581 43.494 40.800 0.189 0.000 1.132 192 D HN 0.325 nan 8.370 nan 0.000 0.461 193 V N 0.142 120.169 119.914 0.189 0.000 3.130 193 V HA 0.585 4.687 4.120 -0.029 0.000 0.310 193 V C -0.804 175.404 176.094 0.189 0.000 1.158 193 V CA -1.048 61.357 62.300 0.175 0.000 1.029 193 V CB 2.668 34.596 31.823 0.176 0.000 1.057 193 V HN 0.541 nan 8.190 nan 0.000 0.436 194 N N 2.023 120.814 118.700 0.150 0.000 2.540 194 N HA 0.508 5.231 4.740 -0.029 0.000 0.275 194 N C -1.516 174.068 175.510 0.124 0.000 1.053 194 N CA -0.498 52.636 53.050 0.139 0.000 0.876 194 N CB 1.584 40.132 38.487 0.102 0.000 1.284 194 N HN 0.790 nan 8.380 nan 0.000 0.518 195 L N 1.993 123.309 121.223 0.155 0.000 2.343 195 L HA 0.543 4.866 4.340 -0.029 0.000 0.275 195 L C 0.459 177.384 176.870 0.091 0.000 1.056 195 L CA -0.482 54.428 54.840 0.117 0.000 0.804 195 L CB 1.689 43.825 42.059 0.127 0.000 1.203 195 L HN 0.594 nan 8.230 nan 0.000 0.440 196 S N 0.435 116.170 115.700 0.058 0.000 2.638 196 S HA 0.513 4.966 4.470 -0.029 0.000 0.274 196 S C -0.794 173.823 174.600 0.028 0.000 1.157 196 S CA -1.065 57.161 58.200 0.044 0.000 0.826 196 S CB 2.086 65.307 63.200 0.036 0.000 1.139 196 S HN 0.568 nan 8.310 nan 0.000 0.474 197 K N 0.000 120.414 120.400 0.023 0.000 2.780 197 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 197 K CA 0.000 56.295 56.287 0.014 0.000 0.838 197 K CB 0.000 32.508 32.500 0.014 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543