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 1p5u_1_C DATA FIRST_RESID 16 DATA SEQUENCE PARITLTYKE GAPITIMDNG NIDTELLVGT LTLGGYKTGT TSTSVNFTDA DATA SEQUENCE AGDPMYLTFT SQDGNNHQFT TKVIGKDSRD FDISPKVNGE NXXXXDVVLA DATA SEQUENCE TGSQDFFVRS IGSKGGKLAA GKYTDAVTVT VSNQ 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.297 177.300 -0.005 0.000 1.155 16 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 16 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 17 A N 1.196 124.014 122.820 -0.003 0.000 2.511 17 A HA 0.575 4.895 4.320 -0.000 0.000 0.242 17 A C 0.689 178.272 177.584 -0.002 0.000 1.069 17 A CA 0.645 52.680 52.037 -0.004 0.000 0.763 17 A CB -0.093 18.910 19.000 0.006 0.000 1.001 17 A HN 1.040 nan 8.150 nan 0.000 0.498 18 R N 3.027 123.522 120.500 -0.008 0.000 2.476 18 R HA 0.572 4.912 4.340 -0.000 0.000 0.305 18 R C -0.649 175.651 176.300 0.000 0.000 0.965 18 R CA -0.669 55.429 56.100 -0.002 0.000 0.867 18 R CB 0.584 30.882 30.300 -0.004 0.000 1.176 18 R HN 0.712 nan 8.270 nan 0.000 0.447 19 I N 3.070 123.650 120.570 0.016 0.000 2.588 19 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 19 I C 0.977 177.115 176.117 0.035 0.000 1.119 19 I CA 0.240 61.561 61.300 0.036 0.000 1.419 19 I CB 1.224 39.251 38.000 0.045 0.000 1.394 19 I HN 0.842 nan 8.210 nan 0.000 0.562 20 T N 4.745 119.328 114.554 0.050 0.000 2.876 20 T HA 0.691 5.041 4.350 -0.000 0.000 0.289 20 T C -0.787 173.977 174.700 0.106 0.000 1.014 20 T CA -0.820 61.316 62.100 0.060 0.000 0.986 20 T CB 2.120 71.012 68.868 0.040 0.000 1.021 20 T HN 0.299 nan 8.240 nan 0.000 0.458 21 L N 3.139 124.431 121.223 0.115 0.000 2.446 21 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 21 L C -0.024 176.939 176.870 0.155 0.000 0.975 21 L CA 0.040 54.981 54.840 0.169 0.000 0.848 21 L CB 1.580 43.748 42.059 0.181 0.000 1.225 21 L HN 1.184 nan 8.230 nan 0.000 0.410 22 T N 1.227 115.884 114.554 0.172 0.000 2.905 22 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 22 T C -1.111 173.746 174.700 0.262 0.000 1.031 22 T CA -0.695 61.511 62.100 0.176 0.000 1.002 22 T CB 1.866 70.809 68.868 0.125 0.000 1.200 22 T HN 0.441 nan 8.240 nan 0.000 0.560 23 Y N -0.548 119.798 120.300 0.077 0.000 2.544 23 Y HA 0.602 5.152 4.550 -0.000 0.000 0.342 23 Y C -1.218 174.728 175.900 0.075 0.000 1.062 23 Y CA -1.017 57.132 58.100 0.082 0.000 1.023 23 Y CB 1.985 40.501 38.460 0.092 0.000 1.308 23 Y HN 0.863 nan 8.280 nan 0.000 0.457 24 K N 3.666 123.801 120.400 -0.441 0.000 2.535 24 K HA 0.513 4.833 4.320 -0.000 0.000 0.253 24 K C -0.691 175.562 176.600 -0.579 0.000 0.953 24 K CA -0.212 55.888 56.287 -0.311 0.000 0.863 24 K CB 0.966 33.368 32.500 -0.163 0.000 1.111 24 K HN 0.930 nan 8.250 nan 0.000 0.431 25 E N 1.897 121.927 120.200 -0.283 0.000 2.442 25 E HA 0.189 4.539 4.350 -0.000 0.000 0.262 25 E C 0.375 176.917 176.600 -0.096 0.000 1.004 25 E CA 0.427 56.770 56.400 -0.094 0.000 0.928 25 E CB 0.504 30.291 29.700 0.145 0.000 0.937 25 E HN 0.763 nan 8.360 nan 0.000 0.446 26 G N -0.418 108.347 108.800 -0.058 0.000 2.543 26 G HA2 0.630 4.589 3.960 -0.000 0.000 0.267 26 G HA3 0.630 4.589 3.960 -0.000 0.000 0.267 26 G C 0.489 175.379 174.900 -0.017 0.000 1.406 26 G CA 0.083 45.160 45.100 -0.039 0.000 1.048 26 G HN 1.342 nan 8.290 nan 0.000 0.548 27 A N -0.051 122.752 122.820 -0.028 0.000 2.425 27 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 27 A C -1.866 175.697 177.584 -0.034 0.000 1.077 27 A CA -0.604 51.416 52.037 -0.028 0.000 0.781 27 A CB -0.553 18.424 19.000 -0.039 0.000 1.020 27 A HN 0.449 nan 8.150 nan 0.000 0.494 28 P HA 0.252 nan 4.420 nan 0.000 0.267 28 P C -0.786 176.465 177.300 -0.081 0.000 1.200 28 P CA 0.263 63.340 63.100 -0.039 0.000 0.772 28 P CB 0.247 31.935 31.700 -0.021 0.000 0.855 29 I N 1.398 121.893 120.570 -0.127 0.000 2.331 29 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 29 I C 0.553 176.565 176.117 -0.174 0.000 0.998 29 I CA -0.229 60.958 61.300 -0.190 0.000 1.267 29 I CB 1.073 38.877 38.000 -0.326 0.000 1.386 29 I HN 0.184 nan 8.210 nan 0.000 0.476 30 T N 7.164 121.628 114.554 -0.150 0.000 2.780 30 T HA 0.455 4.805 4.350 -0.000 0.000 0.294 30 T C 0.154 174.766 174.700 -0.147 0.000 0.949 30 T CA -0.246 61.781 62.100 -0.122 0.000 1.074 30 T CB 0.404 69.217 68.868 -0.092 0.000 0.910 30 T HN 0.255 nan 8.240 nan 0.000 0.501 31 I N 4.329 124.820 120.570 -0.132 0.000 2.416 31 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 31 I C 0.784 176.843 176.117 -0.096 0.000 1.051 31 I CA -0.394 60.827 61.300 -0.133 0.000 1.375 31 I CB 0.806 38.736 38.000 -0.118 0.000 1.407 31 I HN 0.472 nan 8.210 nan 0.000 0.516 32 M N 3.902 123.445 119.600 -0.095 0.000 2.163 32 M HA 0.056 4.535 4.480 -0.000 0.000 0.305 32 M C 1.174 177.439 176.300 -0.058 0.000 1.166 32 M CA -0.030 55.227 55.300 -0.072 0.000 1.132 32 M CB 0.317 32.874 32.600 -0.071 0.000 1.413 32 M HN 0.520 nan 8.290 nan 0.000 0.478 33 D N 0.759 121.132 120.400 -0.046 0.000 2.221 33 D HA -0.189 4.450 4.640 -0.000 0.000 0.204 33 D C 1.238 177.516 176.300 -0.036 0.000 0.982 33 D CA 1.544 55.522 54.000 -0.037 0.000 0.857 33 D CB 0.017 40.800 40.800 -0.030 0.000 0.934 33 D HN 0.666 nan 8.370 nan 0.000 0.475 34 N N -0.711 117.965 118.700 -0.040 0.000 2.322 34 N HA 0.088 4.828 4.740 -0.000 0.000 0.194 34 N C 1.352 176.836 175.510 -0.044 0.000 1.126 34 N CA 0.884 53.913 53.050 -0.036 0.000 0.845 34 N CB 0.116 38.584 38.487 -0.033 0.000 0.976 34 N HN 0.199 nan 8.380 nan 0.000 0.475 35 G N -0.721 108.045 108.800 -0.057 0.000 2.157 35 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 35 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 35 G C -0.101 174.748 174.900 -0.085 0.000 0.979 35 G CA 0.230 45.287 45.100 -0.071 0.000 0.650 35 G HN 0.630 nan 8.290 nan 0.000 0.529 36 N N 0.046 118.696 118.700 -0.083 0.000 2.741 36 N HA 0.801 5.540 4.740 -0.000 0.000 0.310 36 N C 0.442 175.869 175.510 -0.137 0.000 1.295 36 N CA -0.260 52.731 53.050 -0.098 0.000 0.893 36 N CB 1.350 39.794 38.487 -0.072 0.000 1.247 36 N HN 0.720 nan 8.380 nan 0.000 0.596 37 I N -2.317 118.153 120.570 -0.168 0.000 2.957 37 I HA 0.545 4.715 4.170 -0.000 0.000 0.310 37 I C -0.268 175.757 176.117 -0.153 0.000 1.063 37 I CA -0.874 60.302 61.300 -0.206 0.000 1.033 37 I CB 1.795 39.587 38.000 -0.348 0.000 1.230 37 I HN 0.236 nan 8.210 nan 0.000 0.447 38 D N 2.158 122.471 120.400 -0.145 0.000 2.358 38 D HA 0.303 4.943 4.640 -0.000 0.000 0.244 38 D C -0.265 175.976 176.300 -0.100 0.000 1.163 38 D CA 0.135 54.073 54.000 -0.105 0.000 0.945 38 D CB 1.484 42.227 40.800 -0.094 0.000 1.152 38 D HN 0.787 nan 8.370 nan 0.000 0.451 39 T N -0.586 113.927 114.554 -0.068 0.000 2.899 39 T HA 0.320 4.669 4.350 -0.000 0.000 0.284 39 T C 0.298 174.971 174.700 -0.044 0.000 1.004 39 T CA -0.575 61.496 62.100 -0.048 0.000 1.043 39 T CB 1.172 70.023 68.868 -0.029 0.000 1.013 39 T HN 0.464 nan 8.240 nan 0.000 0.518 40 E N -0.903 119.282 120.200 -0.025 0.000 3.673 40 E HA -0.165 4.185 4.350 -0.000 0.000 0.309 40 E C -0.071 176.503 176.600 -0.044 0.000 0.819 40 E CA 0.386 56.773 56.400 -0.023 0.000 1.111 40 E CB -2.034 27.651 29.700 -0.026 0.000 1.561 40 E HN 0.744 nan 8.360 nan 0.000 0.450 41 L N 1.121 122.309 121.223 -0.059 0.000 2.485 41 L HA 0.024 4.364 4.340 -0.000 0.000 0.275 41 L C 0.993 177.833 176.870 -0.050 0.000 1.207 41 L CA -0.305 54.492 54.840 -0.073 0.000 0.855 41 L CB 0.021 42.016 42.059 -0.107 0.000 1.114 41 L HN 0.037 nan 8.230 nan 0.000 0.485 42 L N 4.516 125.704 121.223 -0.057 0.000 2.433 42 L HA 0.090 4.430 4.340 -0.000 0.000 0.284 42 L C 0.711 177.574 176.870 -0.012 0.000 1.120 42 L CA 0.524 55.348 54.840 -0.027 0.000 0.879 42 L CB 0.877 42.900 42.059 -0.060 0.000 1.232 42 L HN 0.432 nan 8.230 nan 0.000 0.454 43 V N 4.536 124.462 119.914 0.021 0.000 2.379 43 V HA 0.281 4.401 4.120 -0.000 0.000 0.245 43 V C 1.294 177.428 176.094 0.065 0.000 1.044 43 V CA 1.296 63.603 62.300 0.012 0.000 1.036 43 V CB -0.901 30.924 31.823 0.003 0.000 0.664 43 V HN 0.928 nan 8.190 nan 0.000 0.453 44 G N -1.613 107.235 108.800 0.080 0.000 2.495 44 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 44 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 44 G C -1.376 173.471 174.900 -0.090 0.000 1.397 44 G CA -0.271 44.727 45.100 -0.170 0.000 0.790 44 G HN -0.094 nan 8.290 nan 0.000 0.486 45 T N 1.175 115.542 114.554 -0.313 0.000 2.809 45 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 45 T C -0.027 174.617 174.700 -0.093 0.000 0.992 45 T CA -0.260 61.785 62.100 -0.092 0.000 0.957 45 T CB 1.046 69.892 68.868 -0.037 0.000 0.942 45 T HN 0.410 nan 8.240 nan 0.000 0.439 46 L N 3.194 124.480 121.223 0.106 0.000 2.305 46 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 46 L C 0.496 177.476 176.870 0.182 0.000 1.085 46 L CA -0.343 54.631 54.840 0.224 0.000 0.813 46 L CB 0.803 42.967 42.059 0.176 0.000 1.157 46 L HN 0.566 nan 8.230 nan 0.000 0.436 47 T N 4.585 119.253 114.554 0.190 0.000 2.770 47 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 47 T C -0.571 174.277 174.700 0.246 0.000 0.988 47 T CA -0.357 61.836 62.100 0.156 0.000 0.957 47 T CB 1.319 70.234 68.868 0.078 0.000 0.930 47 T HN 0.219 nan 8.240 nan 0.000 0.443 48 L N 3.870 125.296 121.223 0.340 0.000 2.296 48 L HA 0.846 5.185 4.340 -0.000 0.000 0.286 48 L C 0.158 177.219 176.870 0.318 0.000 1.023 48 L CA 0.212 55.288 54.840 0.393 0.000 0.812 48 L CB 0.851 43.272 42.059 0.602 0.000 1.223 48 L HN 0.729 nan 8.230 nan 0.000 0.421 49 G N 1.506 110.404 108.800 0.163 0.000 2.680 49 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 49 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 49 G C 0.198 175.000 174.900 -0.163 0.000 1.355 49 G CA -0.286 44.770 45.100 -0.073 0.000 0.903 49 G HN 1.277 nan 8.290 nan 0.000 0.474 50 G N -1.647 106.924 108.800 -0.383 0.000 2.195 50 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.246 50 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.246 50 G C 0.460 175.235 174.900 -0.209 0.000 0.984 50 G CA 0.830 45.789 45.100 -0.234 0.000 0.633 50 G HN 1.780 nan 8.290 nan 0.000 0.525 51 Y N 0.429 120.740 120.300 0.020 0.000 2.330 51 Y HA 0.703 5.253 4.550 -0.001 0.000 0.341 51 Y C 0.845 176.752 175.900 0.011 0.000 1.278 51 Y CA -1.243 56.865 58.100 0.014 0.000 1.453 51 Y CB 0.554 39.027 38.460 0.021 0.000 1.342 51 Y HN 0.144 nan 8.280 nan 0.000 0.590 52 K N 1.034 121.578 120.400 0.241 0.000 2.355 52 K HA 0.059 4.379 4.320 -0.000 0.000 0.270 52 K C 0.307 177.020 176.600 0.189 0.000 1.003 52 K CA 0.219 56.590 56.287 0.140 0.000 0.957 52 K CB 0.463 33.019 32.500 0.093 0.000 0.939 52 K HN 0.956 nan 8.250 nan 0.000 0.482 53 T N -0.256 114.365 114.554 0.111 0.000 2.905 53 T HA 0.100 4.450 4.350 -0.000 0.000 0.299 53 T C 1.071 175.826 174.700 0.091 0.000 1.024 53 T CA 0.741 62.904 62.100 0.104 0.000 1.151 53 T CB 0.142 69.043 68.868 0.056 0.000 0.987 53 T HN 0.845 nan 8.240 nan 0.000 0.535 54 G N 2.793 111.646 108.800 0.088 0.000 2.194 54 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 54 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 54 G C 0.302 175.219 174.900 0.028 0.000 0.987 54 G CA 0.069 45.198 45.100 0.049 0.000 0.635 54 G HN 1.117 nan 8.290 nan 0.000 0.520 55 T N 2.266 116.840 114.554 0.034 0.000 2.928 55 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 55 T C 0.972 175.610 174.700 -0.103 0.000 1.035 55 T CA 1.101 63.173 62.100 -0.047 0.000 1.145 55 T CB 1.113 69.910 68.868 -0.118 0.000 0.963 55 T HN 1.015 nan 8.240 nan 0.000 0.545 56 T N -0.942 113.566 114.554 -0.076 0.000 2.937 56 T HA 0.420 4.770 4.350 -0.000 0.000 0.283 56 T C 1.646 176.312 174.700 -0.056 0.000 1.012 56 T CA -0.356 61.712 62.100 -0.053 0.000 0.997 56 T CB 1.339 70.196 68.868 -0.018 0.000 1.136 56 T HN 0.418 nan 8.240 nan 0.000 0.551 57 S N 0.021 115.718 115.700 -0.005 0.000 2.402 57 S HA -0.126 4.343 4.470 -0.000 0.000 0.229 57 S C 2.051 176.640 174.600 -0.019 0.000 1.021 57 S CA 1.315 59.531 58.200 0.028 0.000 0.974 57 S CB -1.543 61.719 63.200 0.103 0.000 0.800 57 S HN 1.024 nan 8.310 nan 0.000 0.484 58 T N -0.512 114.030 114.554 -0.020 0.000 3.035 58 T HA 0.088 4.438 4.350 -0.000 0.000 0.268 58 T C 1.645 176.310 174.700 -0.058 0.000 1.109 58 T CA 1.110 63.189 62.100 -0.034 0.000 1.119 58 T CB -0.630 68.225 68.868 -0.022 0.000 0.900 58 T HN 0.347 nan 8.240 nan 0.000 0.503 59 S N 0.552 116.211 115.700 -0.068 0.000 2.603 59 S HA 0.236 4.705 4.470 -0.000 0.000 0.220 59 S C 0.515 175.037 174.600 -0.130 0.000 0.967 59 S CA -0.214 57.936 58.200 -0.083 0.000 0.920 59 S CB -0.086 63.071 63.200 -0.071 0.000 0.773 59 S HN 0.421 nan 8.310 nan 0.000 0.529 60 V N 3.090 122.903 119.914 -0.168 0.000 2.398 60 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 60 V C -0.348 175.554 176.094 -0.321 0.000 1.026 60 V CA -0.875 61.248 62.300 -0.295 0.000 0.868 60 V CB 1.517 33.132 31.823 -0.346 0.000 0.982 60 V HN 0.156 nan 8.190 nan 0.000 0.443 61 N N 3.817 122.285 118.700 -0.387 0.000 2.540 61 N HA 0.429 5.169 4.740 -0.000 0.000 0.275 61 N C -1.278 174.004 175.510 -0.381 0.000 1.053 61 N CA -0.458 52.422 53.050 -0.282 0.000 0.876 61 N CB 0.858 39.248 38.487 -0.163 0.000 1.284 61 N HN 0.408 nan 8.380 nan 0.000 0.518 62 F N 1.695 121.560 119.950 -0.141 0.000 2.445 62 F HA 0.309 4.835 4.527 -0.001 0.000 0.359 62 F C 1.278 177.022 175.800 -0.093 0.000 1.101 62 F CA -0.117 57.811 58.000 -0.120 0.000 1.177 62 F CB 1.103 40.019 39.000 -0.139 0.000 1.110 62 F HN 0.281 nan 8.300 nan 0.000 0.522 63 T N -0.118 114.479 114.554 0.071 0.000 2.907 63 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 63 T C -1.050 173.649 174.700 -0.002 0.000 1.043 63 T CA -0.902 61.209 62.100 0.018 0.000 1.003 63 T CB 2.397 71.254 68.868 -0.019 0.000 1.084 63 T HN 0.488 nan 8.240 nan 0.000 0.483 64 D N 0.642 121.026 120.400 -0.027 0.000 2.732 64 D HA 0.629 5.269 4.640 -0.000 0.000 0.292 64 D C 1.364 177.633 176.300 -0.052 0.000 1.135 64 D CA -0.531 53.433 54.000 -0.060 0.000 1.071 64 D CB 0.787 41.520 40.800 -0.111 0.000 1.457 64 D HN 0.647 nan 8.370 nan 0.000 0.547 65 A N 0.129 122.911 122.820 -0.065 0.000 1.858 65 A HA 0.123 4.442 4.320 -0.000 0.000 0.216 65 A C 2.160 179.722 177.584 -0.036 0.000 1.190 65 A CA 2.871 54.879 52.037 -0.049 0.000 0.617 65 A CB -1.490 17.477 19.000 -0.057 0.000 0.827 65 A HN 0.773 nan 8.150 nan 0.000 0.443 66 A N -1.370 121.426 122.820 -0.040 0.000 1.986 66 A HA 0.220 4.540 4.320 -0.000 0.000 0.220 66 A C 2.215 179.798 177.584 -0.002 0.000 1.171 66 A CA 1.910 53.937 52.037 -0.017 0.000 0.640 66 A CB -1.452 17.541 19.000 -0.013 0.000 0.811 66 A HN 2.087 nan 8.150 nan 0.000 0.451 67 G N -0.491 108.306 108.800 -0.006 0.000 2.283 67 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 67 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 67 G C -0.120 174.791 174.900 0.018 0.000 1.029 67 G CA 0.559 45.660 45.100 0.000 0.000 0.840 67 G HN 0.606 nan 8.290 nan 0.000 0.505 68 D N 0.844 121.272 120.400 0.048 0.000 2.346 68 D HA 0.377 5.017 4.640 -0.000 0.000 0.260 68 D C -1.798 174.528 176.300 0.043 0.000 1.252 68 D CA -1.545 52.510 54.000 0.091 0.000 0.895 68 D CB 0.796 41.707 40.800 0.185 0.000 1.097 68 D HN 0.139 nan 8.370 nan 0.000 0.489 69 P HA -0.016 nan 4.420 nan 0.000 0.262 69 P C 0.415 177.522 177.300 -0.321 0.000 1.182 69 P CA 0.448 63.483 63.100 -0.108 0.000 0.761 69 P CB 0.395 32.047 31.700 -0.080 0.000 0.795 70 M N -0.587 118.797 119.600 -0.359 0.000 2.983 70 M HA -0.246 4.234 4.480 -0.000 0.000 0.203 70 M C -0.696 175.242 176.300 -0.604 0.000 0.601 70 M CA 1.527 56.464 55.300 -0.606 0.000 0.778 70 M CB -1.635 30.380 32.600 -0.975 0.000 2.782 70 M HN 0.327 nan 8.290 nan 0.000 0.290 71 Y N 0.316 120.636 120.300 0.033 0.000 2.477 71 Y HA 0.758 5.308 4.550 -0.000 0.000 0.347 71 Y C -0.234 175.678 175.900 0.021 0.000 0.981 71 Y CA -1.326 56.797 58.100 0.039 0.000 1.033 71 Y CB 1.393 39.878 38.460 0.042 0.000 1.245 71 Y HN -0.054 nan 8.280 nan 0.000 0.455 72 L N 2.665 124.014 121.223 0.209 0.000 2.307 72 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 72 L C -0.507 176.401 176.870 0.063 0.000 1.023 72 L CA -0.497 54.384 54.840 0.068 0.000 0.810 72 L CB 1.821 43.894 42.059 0.023 0.000 1.231 72 L HN 0.679 nan 8.230 nan 0.000 0.423 73 T N 2.640 117.158 114.554 -0.060 0.000 2.794 73 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 73 T C -0.635 173.913 174.700 -0.254 0.000 0.987 73 T CA -0.266 61.785 62.100 -0.083 0.000 0.993 73 T CB 0.797 69.638 68.868 -0.044 0.000 0.939 73 T HN 0.073 nan 8.240 nan 0.000 0.449 74 F N 1.698 121.379 119.950 -0.448 0.000 2.443 74 F HA 0.557 5.083 4.527 -0.001 0.000 0.335 74 F C 0.900 176.606 175.800 -0.157 0.000 1.104 74 F CA -0.572 57.167 58.000 -0.436 0.000 1.013 74 F CB 1.975 40.410 39.000 -0.943 0.000 1.136 74 F HN 0.386 nan 8.300 nan 0.000 0.470 75 T N 1.238 115.894 114.554 0.169 0.000 2.876 75 T HA 0.378 4.727 4.350 -0.000 0.000 0.289 75 T C -0.553 174.129 174.700 -0.030 0.000 1.014 75 T CA -1.005 61.171 62.100 0.127 0.000 0.986 75 T CB 1.461 70.330 68.868 0.001 0.000 1.021 75 T HN 0.592 nan 8.240 nan 0.000 0.458 76 S N 2.372 117.887 115.700 -0.308 0.000 2.572 76 S HA 0.105 4.575 4.470 -0.000 0.000 0.279 76 S C 0.805 175.219 174.600 -0.309 0.000 1.341 76 S CA -0.536 57.231 58.200 -0.722 0.000 1.043 76 S CB 0.698 63.553 63.200 -0.576 0.000 0.887 76 S HN 0.730 nan 8.310 nan 0.000 0.516 77 Q N 0.408 120.056 119.800 -0.253 0.000 2.360 77 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 77 Q C 0.198 176.137 176.000 -0.101 0.000 0.915 77 Q CA 0.467 56.196 55.803 -0.123 0.000 0.943 77 Q CB -0.067 28.630 28.738 -0.068 0.000 1.064 77 Q HN 0.929 nan 8.270 nan 0.000 0.511 78 D N -0.976 119.352 120.400 -0.121 0.000 2.325 78 D HA 0.055 4.694 4.640 -0.000 0.000 0.225 78 D C 1.120 177.368 176.300 -0.087 0.000 1.096 78 D CA 0.509 54.461 54.000 -0.080 0.000 0.844 78 D CB -0.093 40.673 40.800 -0.056 0.000 0.925 78 D HN 0.194 nan 8.370 nan 0.000 0.513 79 G N 0.907 109.646 108.800 -0.101 0.000 2.175 79 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.265 79 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.265 79 G C 0.834 175.660 174.900 -0.123 0.000 0.979 79 G CA 0.441 45.484 45.100 -0.094 0.000 0.663 79 G HN 0.413 nan 8.290 nan 0.000 0.533 80 N N 0.905 119.489 118.700 -0.194 0.000 2.236 80 N HA 0.094 4.833 4.740 -0.000 0.000 0.196 80 N C 0.967 176.243 175.510 -0.390 0.000 1.114 80 N CA 0.363 53.242 53.050 -0.285 0.000 0.859 80 N CB -0.047 38.219 38.487 -0.368 0.000 0.982 80 N HN 0.433 nan 8.380 nan 0.000 0.493 81 N N 1.265 119.795 118.700 -0.283 0.000 2.747 81 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 81 N C -0.971 174.484 175.510 -0.091 0.000 1.107 81 N CA 0.616 53.569 53.050 -0.160 0.000 0.707 81 N CB -1.681 36.750 38.487 -0.094 0.000 1.054 81 N HN 0.434 nan 8.380 nan 0.000 0.555 82 H N 1.088 120.195 119.070 0.061 0.000 2.848 82 H HA 0.261 4.817 4.556 -0.000 0.000 0.341 82 H C 0.951 176.450 175.328 0.285 0.000 1.060 82 H CA 0.667 56.823 56.048 0.181 0.000 1.444 82 H CB 0.740 30.659 29.762 0.261 0.000 1.446 82 H HN 0.297 nan 8.280 nan 0.000 0.583 83 Q N 1.776 121.826 119.800 0.416 0.000 2.456 83 Q HA 0.473 4.813 4.340 -0.000 0.000 0.284 83 Q C -0.999 175.211 176.000 0.350 0.000 1.061 83 Q CA -0.921 55.092 55.803 0.349 0.000 0.799 83 Q CB 2.923 31.758 28.738 0.162 0.000 1.445 83 Q HN 0.556 nan 8.270 nan 0.000 0.411 84 F N -1.924 118.125 119.950 0.165 0.000 2.613 84 F HA 0.804 5.331 4.527 -0.001 0.000 0.314 84 F C -0.489 175.369 175.800 0.097 0.000 1.075 84 F CA -0.963 57.071 58.000 0.056 0.000 0.945 84 F CB 1.338 40.301 39.000 -0.061 0.000 1.310 84 F HN 0.431 nan 8.300 nan 0.000 0.467 85 T N -0.704 113.957 114.554 0.179 0.000 2.945 85 T HA 0.811 5.161 4.350 -0.000 0.000 0.286 85 T C -0.389 174.429 174.700 0.197 0.000 1.025 85 T CA -0.174 61.977 62.100 0.085 0.000 1.039 85 T CB 1.598 70.379 68.868 -0.146 0.000 1.068 85 T HN 1.107 nan 8.240 nan 0.000 0.497 86 T N -1.358 113.326 114.554 0.216 0.000 2.864 86 T HA 0.725 5.074 4.350 -0.000 0.000 0.299 86 T C -1.048 173.826 174.700 0.290 0.000 1.166 86 T CA -1.224 61.026 62.100 0.251 0.000 1.007 86 T CB 1.894 70.950 68.868 0.312 0.000 1.219 86 T HN 1.034 nan 8.240 nan 0.000 0.506 87 K N 0.090 120.641 120.400 0.252 0.000 2.295 87 K HA 0.806 5.126 4.320 -0.000 0.000 0.239 87 K C -1.462 175.236 176.600 0.163 0.000 0.991 87 K CA -1.128 55.300 56.287 0.236 0.000 0.845 87 K CB 2.181 34.822 32.500 0.236 0.000 1.197 87 K HN 0.383 nan 8.250 nan 0.000 0.441 88 V N 2.825 122.806 119.914 0.111 0.000 2.376 88 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 88 V C -0.903 175.286 176.094 0.158 0.000 1.015 88 V CA -0.771 61.571 62.300 0.070 0.000 0.834 88 V CB 0.915 32.647 31.823 -0.151 0.000 1.001 88 V HN 0.652 nan 8.190 nan 0.000 0.428 89 I N 3.806 124.534 120.570 0.263 0.000 2.569 89 I HA 0.706 4.875 4.170 -0.000 0.000 0.290 89 I C 0.541 176.879 176.117 0.369 0.000 1.088 89 I CA -0.109 61.376 61.300 0.308 0.000 1.047 89 I CB 1.778 39.926 38.000 0.247 0.000 1.237 89 I HN 0.657 nan 8.210 nan 0.000 0.421 90 G N 5.171 114.158 108.800 0.312 0.000 2.938 90 G HA2 0.730 4.690 3.960 -0.000 0.000 0.258 90 G HA3 0.730 4.690 3.960 -0.000 0.000 0.258 90 G C -0.767 174.206 174.900 0.122 0.000 1.356 90 G CA -0.413 44.709 45.100 0.036 0.000 1.052 90 G HN 0.391 nan 8.290 nan 0.000 0.550 91 K N 0.615 121.033 120.400 0.029 0.000 2.501 91 K HA 0.286 4.606 4.320 -0.000 0.000 0.252 91 K C -1.173 175.443 176.600 0.028 0.000 0.934 91 K CA -0.583 55.770 56.287 0.110 0.000 0.797 91 K CB 2.571 35.195 32.500 0.207 0.000 1.270 91 K HN 0.807 nan 8.250 nan 0.000 0.431 92 D N -0.444 119.991 120.400 0.058 0.000 2.539 92 D HA 0.097 4.737 4.640 -0.000 0.000 0.276 92 D C 0.746 177.047 176.300 0.000 0.000 1.206 92 D CA -0.389 53.621 54.000 0.016 0.000 1.081 92 D CB 0.530 41.348 40.800 0.031 0.000 1.142 92 D HN 0.319 nan 8.370 nan 0.000 0.595 93 S N -1.474 114.207 115.700 -0.031 0.000 2.603 93 S HA 0.015 4.485 4.470 -0.000 0.000 0.220 93 S C 1.166 175.721 174.600 -0.075 0.000 0.967 93 S CA -0.250 57.927 58.200 -0.038 0.000 0.920 93 S CB -0.379 62.799 63.200 -0.036 0.000 0.773 93 S HN 0.472 nan 8.310 nan 0.000 0.529 94 R N 0.877 121.291 120.500 -0.145 0.000 2.310 94 R HA 0.184 4.524 4.340 -0.000 0.000 0.202 94 R C -0.071 176.150 176.300 -0.132 0.000 0.933 94 R CA 0.415 56.357 56.100 -0.264 0.000 1.054 94 R CB -0.384 29.505 30.300 -0.684 0.000 0.985 94 R HN 0.261 nan 8.270 nan 0.000 0.489 95 D N -0.028 120.377 120.400 0.008 0.000 2.911 95 D HA -0.201 4.438 4.640 -0.000 0.000 0.227 95 D C -0.871 175.621 176.300 0.320 0.000 1.164 95 D CA 0.831 54.908 54.000 0.129 0.000 0.782 95 D CB -1.134 39.730 40.800 0.106 0.000 1.094 95 D HN 0.271 nan 8.370 nan 0.000 0.425 96 F N 0.460 120.431 119.950 0.035 0.000 2.389 96 F HA 0.181 4.707 4.527 -0.000 0.000 0.337 96 F C 1.483 177.315 175.800 0.054 0.000 1.112 96 F CA -1.203 56.820 58.000 0.039 0.000 1.192 96 F CB 0.644 39.663 39.000 0.032 0.000 1.185 96 F HN -0.206 nan 8.300 nan 0.000 0.552 97 D N 3.052 123.572 120.400 0.199 0.000 2.414 97 D HA 0.200 4.840 4.640 -0.000 0.000 0.242 97 D C -0.087 176.310 176.300 0.162 0.000 1.129 97 D CA 0.550 54.643 54.000 0.155 0.000 0.885 97 D CB 1.129 41.987 40.800 0.096 0.000 1.198 97 D HN 0.224 nan 8.370 nan 0.000 0.437 98 I N 1.099 121.773 120.570 0.172 0.000 2.355 98 I HA 0.099 4.269 4.170 -0.000 0.000 0.288 98 I C 0.220 176.486 176.117 0.248 0.000 0.999 98 I CA -0.540 60.874 61.300 0.189 0.000 1.163 98 I CB 1.616 39.722 38.000 0.176 0.000 1.316 98 I HN 0.084 nan 8.210 nan 0.000 0.454 99 S N 8.932 124.744 115.700 0.185 0.000 2.528 99 S HA 0.458 4.927 4.470 -0.000 0.000 0.303 99 S C -2.199 172.473 174.600 0.121 0.000 1.123 99 S CA -1.497 56.794 58.200 0.150 0.000 1.138 99 S CB 0.506 63.758 63.200 0.087 0.000 0.984 99 S HN 0.389 nan 8.310 nan 0.000 0.474 100 P HA 0.242 nan 4.420 nan 0.000 0.276 100 P C -0.709 176.592 177.300 0.002 0.000 1.252 100 P CA -0.591 62.513 63.100 0.007 0.000 0.802 100 P CB 0.706 32.301 31.700 -0.175 0.000 1.035 101 K N 0.198 120.575 120.400 -0.038 0.000 2.355 101 K HA 0.328 4.647 4.320 -0.000 0.000 0.270 101 K C -0.472 176.131 176.600 0.004 0.000 1.003 101 K CA -0.319 55.947 56.287 -0.036 0.000 0.957 101 K CB 0.398 32.861 32.500 -0.062 0.000 0.939 101 K HN 0.227 nan 8.250 nan 0.000 0.482 102 V N 3.868 123.779 119.914 -0.005 0.000 2.483 102 V HA 0.094 4.214 4.120 -0.000 0.000 0.297 102 V C -0.171 175.908 176.094 -0.025 0.000 1.027 102 V CA -1.018 61.298 62.300 0.026 0.000 0.855 102 V CB 1.359 33.188 31.823 0.011 0.000 0.995 102 V HN 0.872 nan 8.190 nan 0.000 0.424 103 N N 4.121 122.816 118.700 -0.009 0.000 2.707 103 N HA -0.237 4.503 4.740 -0.000 0.000 0.253 103 N C 1.176 176.661 175.510 -0.041 0.000 0.998 103 N CA 1.494 54.529 53.050 -0.025 0.000 0.751 103 N CB -0.763 37.713 38.487 -0.019 0.000 0.920 103 N HN 1.543 nan 8.380 nan 0.000 0.539 104 G N -1.119 107.653 108.800 -0.046 0.000 2.176 104 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.232 104 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.232 104 G C -0.247 174.622 174.900 -0.051 0.000 0.986 104 G CA 0.451 45.522 45.100 -0.048 0.000 0.643 104 G HN 0.517 nan 8.290 nan 0.000 0.522 105 E N 0.118 120.281 120.200 -0.062 0.000 2.308 105 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 105 E C -0.324 176.233 176.600 -0.071 0.000 0.890 105 E CA -0.858 55.501 56.400 -0.068 0.000 0.754 105 E CB 1.222 30.867 29.700 -0.090 0.000 1.207 105 E HN 0.296 nan 8.360 nan 0.000 0.426 112 V N 2.559 122.506 119.914 0.055 0.000 2.735 112 V HA 0.539 4.658 4.120 -0.000 0.000 0.310 112 V C 0.428 176.541 176.094 0.031 0.000 1.061 112 V CA -1.005 61.328 62.300 0.056 0.000 0.913 112 V CB 2.079 33.952 31.823 0.083 0.000 1.005 112 V HN 0.404 nan 8.190 nan 0.000 0.428 113 V N 5.078 125.004 119.914 0.020 0.000 2.585 113 V HA 0.137 4.257 4.120 -0.000 0.000 0.296 113 V C 0.473 176.563 176.094 -0.007 0.000 1.035 113 V CA -0.086 62.215 62.300 0.002 0.000 1.084 113 V CB 0.581 32.410 31.823 0.010 0.000 0.953 113 V HN 0.569 nan 8.190 nan 0.000 0.483 114 L N 3.978 125.172 121.223 -0.048 0.000 2.473 114 L HA 0.358 4.698 4.340 -0.000 0.000 0.268 114 L C 1.022 177.910 176.870 0.030 0.000 1.215 114 L CA -0.110 54.689 54.840 -0.067 0.000 0.823 114 L CB 0.146 42.022 42.059 -0.304 0.000 1.099 114 L HN 0.782 nan 8.230 nan 0.000 0.483 115 A N 1.446 124.295 122.820 0.048 0.000 2.406 115 A HA 0.248 4.568 4.320 -0.000 0.000 0.243 115 A C 0.337 178.022 177.584 0.168 0.000 1.082 115 A CA -0.295 51.786 52.037 0.073 0.000 0.786 115 A CB -0.087 18.928 19.000 0.026 0.000 1.029 115 A HN 0.729 nan 8.150 nan 0.000 0.495 116 T N 1.292 115.905 114.554 0.099 0.000 2.902 116 T HA 0.426 4.775 4.350 -0.000 0.000 0.301 116 T C 1.587 176.302 174.700 0.025 0.000 1.012 116 T CA 1.193 63.342 62.100 0.082 0.000 1.151 116 T CB 0.503 69.392 68.868 0.035 0.000 0.946 116 T HN 2.018 nan 8.240 nan 0.000 0.542 117 G N 3.146 111.903 108.800 -0.071 0.000 2.900 117 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 117 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 117 G C 0.282 174.957 174.900 -0.374 0.000 1.293 117 G CA 0.488 45.462 45.100 -0.211 0.000 0.792 117 G HN 1.756 nan 8.290 nan 0.000 0.527 118 S N -1.181 114.444 115.700 -0.125 0.000 2.587 118 S HA 0.686 5.155 4.470 -0.000 0.000 0.269 118 S C -1.379 173.306 174.600 0.142 0.000 1.154 118 S CA 0.380 58.585 58.200 0.008 0.000 0.824 118 S CB 2.354 65.538 63.200 -0.026 0.000 1.118 118 S HN 1.538 nan 8.310 nan 0.000 0.462 119 Q N 0.658 120.547 119.800 0.147 0.000 2.289 119 Q HA 0.534 4.874 4.340 -0.000 0.000 0.270 119 Q C -2.185 173.660 176.000 -0.259 0.000 1.038 119 Q CA -0.177 55.563 55.803 -0.105 0.000 0.812 119 Q CB 1.754 30.366 28.738 -0.209 0.000 1.300 119 Q HN 0.686 nan 8.270 nan 0.000 0.427 120 D N 2.910 123.079 120.400 -0.385 0.000 2.345 120 D HA 0.315 4.954 4.640 -0.000 0.000 0.247 120 D C -0.894 174.922 176.300 -0.808 0.000 1.108 120 D CA 0.549 54.263 54.000 -0.478 0.000 0.894 120 D CB 0.422 40.917 40.800 -0.509 0.000 1.203 120 D HN 0.399 nan 8.370 nan 0.000 0.430 121 F N 1.396 121.133 119.950 -0.356 0.000 2.507 121 F HA 0.369 4.895 4.527 -0.000 0.000 0.328 121 F C -0.164 175.432 175.800 -0.340 0.000 1.136 121 F CA -0.974 56.843 58.000 -0.305 0.000 0.930 121 F CB 1.030 39.951 39.000 -0.132 0.000 1.166 121 F HN 0.141 nan 8.300 nan 0.000 0.436 122 F N 2.952 122.995 119.950 0.156 0.000 2.410 122 F HA 0.442 4.969 4.527 -0.001 0.000 0.348 122 F C 0.101 175.963 175.800 0.103 0.000 1.106 122 F CA -1.012 57.043 58.000 0.092 0.000 1.163 122 F CB 0.927 39.962 39.000 0.059 0.000 1.129 122 F HN -0.001 nan 8.300 nan 0.000 0.516 123 V N 5.520 125.605 119.914 0.284 0.000 2.368 123 V HA 0.347 4.466 4.120 -0.000 0.000 0.266 123 V C 0.132 176.343 176.094 0.197 0.000 1.045 123 V CA -0.612 61.828 62.300 0.233 0.000 0.899 123 V CB 0.513 32.514 31.823 0.298 0.000 1.006 123 V HN 0.636 nan 8.190 nan 0.000 0.470 124 R N 2.942 123.545 120.500 0.172 0.000 2.562 124 R HA 0.469 4.808 4.340 -0.000 0.000 0.298 124 R C 0.110 176.474 176.300 0.108 0.000 0.961 124 R CA -0.421 55.747 56.100 0.114 0.000 0.881 124 R CB 2.214 32.577 30.300 0.104 0.000 1.159 124 R HN 0.783 nan 8.270 nan 0.000 0.450 125 S N 1.922 117.653 115.700 0.052 0.000 2.562 125 S HA 0.177 4.647 4.470 -0.000 0.000 0.281 125 S C 1.188 175.812 174.600 0.039 0.000 1.333 125 S CA -0.368 57.858 58.200 0.042 0.000 1.052 125 S CB 0.741 63.895 63.200 -0.077 0.000 0.884 125 S HN 0.581 nan 8.310 nan 0.000 0.506 126 I N 1.859 122.462 120.570 0.055 0.000 3.341 126 I HA 0.465 4.635 4.170 -0.000 0.000 0.243 126 I C 1.330 177.432 176.117 -0.025 0.000 1.094 126 I CA 0.452 61.751 61.300 -0.001 0.000 1.507 126 I CB -0.009 37.953 38.000 -0.063 0.000 1.441 126 I HN 0.879 nan 8.210 nan 0.000 0.465 127 G N -0.167 108.634 108.800 0.002 0.000 2.328 127 G HA2 0.192 4.152 3.960 -0.000 0.000 0.295 127 G HA3 0.192 4.152 3.960 -0.000 0.000 0.295 127 G C -1.232 173.701 174.900 0.056 0.000 1.413 127 G CA -0.410 44.679 45.100 -0.018 0.000 0.817 127 G HN 0.035 nan 8.290 nan 0.000 0.546 128 S N -0.846 114.871 115.700 0.028 0.000 2.558 128 S HA 0.102 4.572 4.470 -0.000 0.000 0.291 128 S C 1.486 176.127 174.600 0.069 0.000 1.306 128 S CA 0.460 58.707 58.200 0.079 0.000 1.056 128 S CB 0.554 63.772 63.200 0.031 0.000 0.836 128 S HN 0.534 nan 8.310 nan 0.000 0.504 129 K N 2.286 122.748 120.400 0.103 0.000 2.366 129 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 129 K C 0.838 177.471 176.600 0.056 0.000 1.044 129 K CA 0.639 56.964 56.287 0.062 0.000 0.973 129 K CB -0.027 32.515 32.500 0.071 0.000 0.767 129 K HN 0.816 nan 8.250 nan 0.000 0.475 130 G N -0.513 108.329 108.800 0.071 0.000 2.351 130 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 130 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 130 G C -0.470 174.476 174.900 0.075 0.000 1.685 130 G CA -0.562 44.573 45.100 0.058 0.000 0.936 130 G HN 0.325 nan 8.290 nan 0.000 0.714 131 G N 0.218 109.048 108.800 0.051 0.000 2.795 131 G HA2 0.065 4.024 3.960 -0.000 0.000 0.664 131 G HA3 0.065 4.024 3.960 -0.000 0.000 0.664 131 G C -0.176 174.734 174.900 0.016 0.000 1.381 131 G CA -0.100 45.031 45.100 0.051 0.000 0.853 131 G HN 0.919 nan 8.290 nan 0.000 0.545 132 K N -0.081 120.307 120.400 -0.019 0.000 2.276 132 K HA 0.424 4.743 4.320 -0.000 0.000 0.283 132 K C 0.634 177.099 176.600 -0.225 0.000 1.044 132 K CA -0.295 55.941 56.287 -0.084 0.000 0.944 132 K CB 0.810 33.269 32.500 -0.069 0.000 1.012 132 K HN 0.393 nan 8.250 nan 0.000 0.472 133 L N 2.448 123.552 121.223 -0.200 0.000 2.349 133 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 133 L C 0.321 177.044 176.870 -0.245 0.000 1.115 133 L CA -0.532 54.161 54.840 -0.244 0.000 0.820 133 L CB 1.218 43.221 42.059 -0.093 0.000 1.135 133 L HN 0.667 nan 8.230 nan 0.000 0.445 134 A N 2.869 125.530 122.820 -0.266 0.000 2.301 134 A HA 0.703 5.022 4.320 -0.000 0.000 0.298 134 A C 0.302 177.993 177.584 0.177 0.000 1.185 134 A CA -0.472 51.557 52.037 -0.013 0.000 0.830 134 A CB 0.833 19.904 19.000 0.118 0.000 1.112 134 A HN 0.807 nan 8.150 nan 0.000 0.508 135 A N 1.785 124.671 122.820 0.109 0.000 2.507 135 A HA 0.596 4.915 4.320 -0.000 0.000 0.235 135 A C 1.022 178.731 177.584 0.208 0.000 1.070 135 A CA 0.935 53.055 52.037 0.138 0.000 0.768 135 A CB -0.135 18.904 19.000 0.064 0.000 1.011 135 A HN 2.736 nan 8.150 nan 0.000 0.502 136 G N 0.870 109.819 108.800 0.249 0.000 2.339 136 G HA2 0.338 4.297 3.960 -0.000 0.000 0.275 136 G HA3 0.338 4.297 3.960 -0.000 0.000 0.275 136 G C -1.425 173.652 174.900 0.294 0.000 1.323 136 G CA -0.865 44.355 45.100 0.200 0.000 0.927 136 G HN 0.694 nan 8.290 nan 0.000 0.486 137 K N -0.100 120.415 120.400 0.192 0.000 2.172 137 K HA 0.621 4.941 4.320 -0.000 0.000 0.276 137 K C -1.398 175.327 176.600 0.209 0.000 1.013 137 K CA -0.247 56.186 56.287 0.243 0.000 0.913 137 K CB 1.328 33.909 32.500 0.136 0.000 1.055 137 K HN 0.440 nan 8.250 nan 0.000 0.461 138 Y N -0.147 120.273 120.300 0.200 0.000 2.446 138 Y HA 0.278 4.829 4.550 0.000 0.000 0.345 138 Y C 0.660 176.725 175.900 0.276 0.000 0.984 138 Y CA -0.704 57.541 58.100 0.243 0.000 1.058 138 Y CB 2.048 40.731 38.460 0.371 0.000 1.220 138 Y HN 0.572 nan 8.280 nan 0.000 0.455 139 T N -1.297 113.414 114.554 0.262 0.000 2.924 139 T HA 0.722 5.071 4.350 -0.000 0.000 0.291 139 T C -1.474 173.133 174.700 -0.156 0.000 1.045 139 T CA -0.757 61.405 62.100 0.104 0.000 1.015 139 T CB 2.531 71.404 68.868 0.008 0.000 1.103 139 T HN 0.443 nan 8.240 nan 0.000 0.496 140 D N -0.274 119.900 120.400 -0.377 0.000 2.977 140 D HA 0.537 5.177 4.640 -0.000 0.000 0.220 140 D C -1.266 174.821 176.300 -0.355 0.000 1.267 140 D CA -0.340 53.344 54.000 -0.527 0.000 0.884 140 D CB 2.014 42.146 40.800 -1.112 0.000 1.667 140 D HN 0.944 nan 8.370 nan 0.000 0.536 141 A N 2.703 125.381 122.820 -0.237 0.000 2.249 141 A HA 0.633 4.953 4.320 -0.000 0.000 0.314 141 A C -0.544 176.952 177.584 -0.147 0.000 1.290 141 A CA -0.474 51.466 52.037 -0.160 0.000 0.893 141 A CB 0.633 19.569 19.000 -0.106 0.000 1.165 141 A HN 0.341 nan 8.150 nan 0.000 0.530 142 V N 2.467 122.306 119.914 -0.125 0.000 2.547 142 V HA 0.580 4.699 4.120 -0.000 0.000 0.299 142 V C 0.364 176.460 176.094 0.004 0.000 1.040 142 V CA -0.329 61.936 62.300 -0.058 0.000 0.913 142 V CB 1.817 33.615 31.823 -0.041 0.000 0.992 142 V HN 0.887 nan 8.190 nan 0.000 0.449 143 T N 3.405 117.974 114.554 0.025 0.000 2.829 143 T HA 0.550 4.899 4.350 -0.000 0.000 0.280 143 T C -0.764 173.940 174.700 0.006 0.000 0.999 143 T CA -0.325 61.782 62.100 0.012 0.000 0.983 143 T CB 1.866 70.722 68.868 -0.019 0.000 0.968 143 T HN 0.508 nan 8.240 nan 0.000 0.446 144 V N 3.253 123.131 119.914 -0.061 0.000 2.513 144 V HA 0.700 4.820 4.120 -0.000 0.000 0.299 144 V C -0.566 175.401 176.094 -0.210 0.000 1.035 144 V CA -0.168 61.963 62.300 -0.281 0.000 0.889 144 V CB 1.964 33.505 31.823 -0.470 0.000 0.988 144 V HN 0.980 nan 8.190 nan 0.000 0.440 145 T N 5.915 120.323 114.554 -0.244 0.000 2.792 145 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 145 T C -0.765 173.827 174.700 -0.179 0.000 0.990 145 T CA -0.291 61.714 62.100 -0.158 0.000 0.960 145 T CB 1.426 70.223 68.868 -0.118 0.000 0.939 145 T HN 0.513 nan 8.240 nan 0.000 0.439 146 V N 3.650 123.492 119.914 -0.119 0.000 2.378 146 V HA 0.462 4.582 4.120 -0.000 0.000 0.288 146 V C 0.238 176.297 176.094 -0.058 0.000 1.016 146 V CA -0.640 61.600 62.300 -0.099 0.000 0.840 146 V CB 1.514 33.312 31.823 -0.043 0.000 0.994 146 V HN 0.961 nan 8.190 nan 0.000 0.431 147 S N 3.438 119.101 115.700 -0.062 0.000 2.738 147 S HA 0.426 4.896 4.470 -0.000 0.000 0.284 147 S C 0.608 175.193 174.600 -0.025 0.000 1.146 147 S CA -0.719 57.456 58.200 -0.041 0.000 0.997 147 S CB 0.459 63.632 63.200 -0.046 0.000 1.081 147 S HN 0.875 nan 8.310 nan 0.000 0.553 148 N N 0.571 119.260 118.700 -0.017 0.000 2.721 148 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 148 N C -0.571 174.942 175.510 0.005 0.000 1.072 148 N CA 0.708 53.754 53.050 -0.008 0.000 0.710 148 N CB -0.835 37.645 38.487 -0.011 0.000 0.993 148 N HN 0.484 nan 8.380 nan 0.000 0.547 149 Q N 0.000 119.805 119.800 0.008 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 149 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 149 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481