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 1xcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KVLIYWASTR ESGVPDRFTG RGSGTDFTLT ISSVQAEDQA VYYcKQAYIP DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 3.949 124.541 120.570 0.036 0.000 2.886 2 I HA 0.007 4.222 4.170 0.076 0.000 0.293 2 I C 0.924 177.059 176.117 0.029 0.000 1.157 2 I CA 0.052 61.379 61.300 0.045 0.000 1.472 2 I CB -0.183 37.849 38.000 0.054 0.000 1.492 2 I HN 0.087 nan 8.210 nan 0.000 0.652 3 V N 6.970 126.903 119.914 0.032 0.000 2.953 3 V HA 0.039 4.205 4.120 0.076 0.000 0.304 3 V C 0.156 176.267 176.094 0.028 0.000 1.138 3 V CA 0.045 62.363 62.300 0.030 0.000 1.266 3 V CB 0.732 32.575 31.823 0.033 0.000 0.923 3 V HN 0.606 nan 8.190 nan 0.000 0.505 4 M N 4.586 124.202 119.600 0.027 0.000 2.501 4 M HA 0.712 5.238 4.480 0.076 0.000 0.293 4 M C -0.638 175.682 176.300 0.035 0.000 1.192 4 M CA -0.295 55.019 55.300 0.023 0.000 0.886 4 M CB 2.118 34.720 32.600 0.004 0.000 1.710 4 M HN 1.156 nan 8.290 nan 0.000 0.457 5 S N 1.498 117.219 115.700 0.035 0.000 2.548 5 S HA 0.721 5.237 4.470 0.076 0.000 0.278 5 S C -1.322 173.304 174.600 0.045 0.000 1.150 5 S CA -1.061 57.165 58.200 0.042 0.000 0.907 5 S CB 2.011 65.238 63.200 0.045 0.000 1.108 5 S HN 0.645 nan 8.310 nan 0.000 0.459 6 Q N 0.947 120.772 119.800 0.042 0.000 2.418 6 Q HA 0.905 5.290 4.340 0.076 0.000 0.276 6 Q C -0.848 175.192 176.000 0.068 0.000 1.081 6 Q CA -1.095 54.742 55.803 0.056 0.000 0.864 6 Q CB 2.032 30.790 28.738 0.032 0.000 1.384 6 Q HN 0.804 nan 8.270 nan 0.000 0.467 7 S N 0.137 115.896 115.700 0.097 0.000 2.558 7 S HA 0.473 4.989 4.470 0.076 0.000 0.277 7 S C -2.813 171.838 174.600 0.085 0.000 1.143 7 S CA -1.087 57.161 58.200 0.079 0.000 0.865 7 S CB 1.588 64.829 63.200 0.070 0.000 1.102 7 S HN 0.445 nan 8.310 nan 0.000 0.454 8 P HA 0.223 nan 4.420 nan 0.000 0.282 8 P C 0.308 177.632 177.300 0.041 0.000 1.286 8 P CA -0.287 62.841 63.100 0.047 0.000 0.777 8 P CB 0.333 32.055 31.700 0.037 0.000 1.184 9 S N -2.346 113.371 115.700 0.029 0.000 2.605 9 S HA 0.196 4.711 4.470 0.076 0.000 0.217 9 S C 0.686 175.298 174.600 0.019 0.000 0.958 9 S CA -0.110 58.101 58.200 0.019 0.000 0.919 9 S CB -0.887 62.324 63.200 0.017 0.000 0.780 9 S HN 0.724 nan 8.310 nan 0.000 0.507 10 S N 0.059 115.776 115.700 0.028 0.000 2.627 10 S HA 0.724 5.240 4.470 0.076 0.000 0.268 10 S C -1.700 172.923 174.600 0.039 0.000 1.130 10 S CA -1.106 57.115 58.200 0.036 0.000 0.819 10 S CB 0.902 64.121 63.200 0.031 0.000 1.100 10 S HN 0.245 nan 8.310 nan 0.000 0.465 11 L N 0.073 121.324 121.223 0.046 0.000 2.666 11 L HA 0.680 5.065 4.340 0.076 0.000 0.259 11 L C -0.987 175.915 176.870 0.053 0.000 0.919 11 L CA -0.589 54.275 54.840 0.039 0.000 0.927 11 L CB 2.202 44.278 42.059 0.028 0.000 1.423 11 L HN 1.144 nan 8.230 nan 0.000 0.426 12 A N 3.080 125.931 122.820 0.052 0.000 3.218 12 A HA 0.584 4.949 4.320 0.076 0.000 0.321 12 A C -0.010 177.605 177.584 0.051 0.000 1.012 12 A CA -0.366 51.714 52.037 0.070 0.000 0.948 12 A CB 0.217 19.270 19.000 0.088 0.000 1.050 12 A HN 0.477 nan 8.150 nan 0.000 0.492 13 V N -1.578 118.353 119.914 0.028 0.000 3.697 13 V HA 0.728 4.894 4.120 0.076 0.000 0.285 13 V C 0.328 176.419 176.094 -0.004 0.000 1.041 13 V CA -0.202 62.102 62.300 0.006 0.000 1.045 13 V CB 1.026 32.841 31.823 -0.013 0.000 1.227 13 V HN 0.401 nan 8.190 nan 0.000 0.448 14 S N -0.265 115.423 115.700 -0.021 0.000 2.568 14 S HA 0.771 5.286 4.470 0.076 0.000 0.293 14 S C 0.020 174.593 174.600 -0.046 0.000 1.089 14 S CA -0.123 58.053 58.200 -0.039 0.000 0.945 14 S CB 1.475 64.652 63.200 -0.037 0.000 1.077 14 S HN 1.579 nan 8.310 nan 0.000 0.485 15 A N 0.914 123.700 122.820 -0.056 0.000 2.567 15 A HA 0.397 4.762 4.320 0.076 0.000 0.263 15 A C 1.505 179.061 177.584 -0.046 0.000 1.030 15 A CA 0.904 52.910 52.037 -0.052 0.000 0.833 15 A CB -1.545 17.422 19.000 -0.055 0.000 0.924 15 A HN 1.951 nan 8.150 nan 0.000 0.518 16 G N 1.940 110.710 108.800 -0.049 0.000 2.194 16 G HA2 -0.188 3.817 3.960 0.076 0.000 0.236 16 G HA3 -0.188 3.817 3.960 0.076 0.000 0.236 16 G C 0.081 174.951 174.900 -0.050 0.000 0.987 16 G CA 0.394 45.464 45.100 -0.049 0.000 0.635 16 G HN 0.829 nan 8.290 nan 0.000 0.520 17 E N 0.187 120.357 120.200 -0.049 0.000 2.322 17 E HA 0.539 4.935 4.350 0.076 0.000 0.257 17 E C 0.186 176.749 176.600 -0.062 0.000 1.155 17 E CA -0.486 55.886 56.400 -0.048 0.000 0.936 17 E CB 0.854 30.532 29.700 -0.038 0.000 1.130 17 E HN 0.270 nan 8.360 nan 0.000 0.465 18 K N 0.923 121.289 120.400 -0.057 0.000 2.270 18 K HA 0.444 4.810 4.320 0.076 0.000 0.255 18 K C -1.481 175.080 176.600 -0.064 0.000 0.936 18 K CA -0.564 55.681 56.287 -0.071 0.000 0.809 18 K CB 1.932 34.394 32.500 -0.063 0.000 1.131 18 K HN 0.303 nan 8.250 nan 0.000 0.427 19 V N 2.319 122.183 119.914 -0.082 0.000 2.815 19 V HA 0.590 4.755 4.120 0.076 0.000 0.314 19 V C -1.352 174.699 176.094 -0.072 0.000 1.064 19 V CA -0.182 62.075 62.300 -0.072 0.000 0.952 19 V CB 2.263 34.035 31.823 -0.084 0.000 1.020 19 V HN 0.935 nan 8.190 nan 0.000 0.439 20 T N 7.838 122.364 114.554 -0.047 0.000 3.038 20 T HA 0.443 4.839 4.350 0.076 0.000 0.344 20 T C -0.395 174.305 174.700 -0.000 0.000 1.054 20 T CA -0.379 61.700 62.100 -0.034 0.000 1.092 20 T CB 0.398 69.255 68.868 -0.020 0.000 1.031 20 T HN 0.817 nan 8.240 nan 0.000 0.482 21 M N 0.949 120.550 119.600 0.001 0.000 2.528 21 M HA 0.798 5.323 4.480 0.076 0.000 0.318 21 M C 0.233 176.638 176.300 0.175 0.000 1.195 21 M CA -0.804 54.542 55.300 0.077 0.000 1.000 21 M CB 1.551 34.210 32.600 0.099 0.000 1.615 21 M HN 0.366 nan 8.290 nan 0.000 0.469 22 S N 0.476 116.307 115.700 0.219 0.000 2.713 22 S HA 0.734 5.250 4.470 0.076 0.000 0.283 22 S C -1.012 173.802 174.600 0.357 0.000 1.161 22 S CA -0.490 57.881 58.200 0.285 0.000 0.999 22 S CB 1.677 64.982 63.200 0.174 0.000 1.039 22 S HN 1.017 nan 8.310 nan 0.000 0.548 23 c N 3.255 122.058 118.600 0.338 0.000 3.073 23 c HA 0.604 5.220 4.570 0.076 0.000 0.412 23 c C -1.840 172.412 174.090 0.269 0.000 1.040 23 c CA -0.615 55.824 56.329 0.183 0.000 1.254 23 c CB -0.309 42.193 42.510 -0.014 0.000 1.642 23 c HN 1.118 nan 8.230 nan 0.000 0.530 24 K N 4.290 124.805 120.400 0.192 0.000 2.483 24 K HA 0.725 5.090 4.320 0.076 0.000 0.256 24 K C 0.508 177.205 176.600 0.160 0.000 0.961 24 K CA 0.230 56.650 56.287 0.223 0.000 0.873 24 K CB 1.562 34.155 32.500 0.155 0.000 1.107 24 K HN 0.854 nan 8.250 nan 0.000 0.432 25 S N 2.281 118.103 115.700 0.203 0.000 2.852 25 S HA -0.067 4.448 4.470 0.076 0.000 0.242 25 S C 1.068 175.723 174.600 0.090 0.000 1.477 25 S CA 0.694 58.969 58.200 0.125 0.000 1.126 25 S CB -0.404 62.892 63.200 0.160 0.000 0.699 25 S HN 0.906 nan 8.310 nan 0.000 0.437 26 S N -1.139 114.609 115.700 0.081 0.000 2.597 26 S HA 0.123 4.639 4.470 0.076 0.000 0.275 26 S C -0.151 174.486 174.600 0.062 0.000 1.040 26 S CA 0.431 58.669 58.200 0.064 0.000 1.187 26 S CB -0.337 62.895 63.200 0.054 0.000 0.988 26 S HN 0.935 nan 8.310 nan 0.000 0.490 27 Q N 1.133 120.975 119.800 0.070 0.000 2.781 27 Q HA 0.644 5.029 4.340 0.076 0.000 0.316 27 Q C -0.385 175.646 176.000 0.051 0.000 0.768 27 Q CA 0.172 56.017 55.803 0.069 0.000 1.035 27 Q CB 0.326 29.113 28.738 0.082 0.000 1.466 27 Q HN 0.375 nan 8.270 nan 0.000 0.379 28 S N 0.116 115.817 115.700 0.003 0.000 3.161 28 S HA -0.123 4.392 4.470 0.076 0.000 0.856 28 S C -0.195 174.237 174.600 -0.279 0.000 1.047 28 S CA 0.500 58.630 58.200 -0.116 0.000 1.225 28 S CB -0.580 62.526 63.200 -0.158 0.000 0.864 28 S HN 0.706 nan 8.310 nan 0.000 0.251 29 L N 2.765 123.836 121.223 -0.254 0.000 3.174 29 L HA 0.378 4.763 4.340 0.076 0.000 0.283 29 L C 0.578 177.259 176.870 -0.314 0.000 1.187 29 L CA -0.371 54.278 54.840 -0.319 0.000 1.018 29 L CB 0.383 42.478 42.059 0.060 0.000 1.433 29 L HN 0.627 nan 8.230 nan 0.000 0.593 30 L N 2.198 123.281 121.223 -0.234 0.000 2.485 30 L HA 0.140 4.526 4.340 0.076 0.000 0.279 30 L C 0.392 177.120 176.870 -0.237 0.000 1.124 30 L CA 0.574 55.314 54.840 -0.166 0.000 0.888 30 L CB -0.042 41.956 42.059 -0.101 0.000 1.217 30 L HN 0.164 nan 8.230 nan 0.000 0.464 31 N N 2.085 120.664 118.700 -0.202 0.000 2.408 31 N HA 0.047 4.833 4.740 0.076 0.000 0.257 31 N C 1.284 176.758 175.510 -0.059 0.000 1.064 31 N CA 0.297 53.323 53.050 -0.041 0.000 0.952 31 N CB 0.910 39.283 38.487 -0.190 0.000 1.093 31 N HN 0.847 nan 8.380 nan 0.000 0.490 32 S N 4.485 120.184 115.700 -0.001 0.000 2.368 32 S HA -0.276 4.239 4.470 0.076 0.000 0.226 32 S C 1.631 176.218 174.600 -0.022 0.000 1.044 32 S CA 0.883 59.075 58.200 -0.015 0.000 1.062 32 S CB -0.330 62.876 63.200 0.011 0.000 0.931 32 S HN 0.699 nan 8.310 nan 0.000 0.440 33 R N 0.586 121.085 120.500 -0.001 0.000 2.185 33 R HA -0.087 4.298 4.340 0.076 0.000 0.247 33 R C 1.968 178.261 176.300 -0.013 0.000 1.159 33 R CA 1.851 57.953 56.100 0.003 0.000 0.988 33 R CB -0.650 29.671 30.300 0.035 0.000 0.871 33 R HN 0.543 nan 8.270 nan 0.000 0.458 34 T N -1.921 112.604 114.554 -0.049 0.000 3.019 34 T HA 0.166 4.562 4.350 0.076 0.000 0.247 34 T C 0.318 174.935 174.700 -0.140 0.000 0.992 34 T CA -0.265 61.792 62.100 -0.071 0.000 1.036 34 T CB 0.488 69.314 68.868 -0.070 0.000 1.063 34 T HN 0.184 nan 8.240 nan 0.000 0.476 35 R N 0.412 120.823 120.500 -0.147 0.000 3.739 35 R HA -0.091 4.294 4.340 0.076 0.000 0.338 35 R C -1.136 175.029 176.300 -0.224 0.000 1.151 35 R CA 0.487 56.493 56.100 -0.156 0.000 0.873 35 R CB -0.707 29.510 30.300 -0.139 0.000 1.455 35 R HN 0.125 nan 8.270 nan 0.000 0.502 36 K N 0.463 120.719 120.400 -0.240 0.000 2.468 36 K HA 0.317 4.682 4.320 0.076 0.000 0.252 36 K C -0.904 175.676 176.600 -0.033 0.000 0.932 36 K CA -0.946 55.196 56.287 -0.243 0.000 0.794 36 K CB 1.643 33.812 32.500 -0.552 0.000 1.241 36 K HN 0.066 nan 8.250 nan 0.000 0.428 37 N N 1.533 120.332 118.700 0.164 0.000 2.414 37 N HA 0.169 4.955 4.740 0.076 0.000 0.256 37 N C -0.415 175.343 175.510 0.413 0.000 1.029 37 N CA -0.184 53.021 53.050 0.258 0.000 0.948 37 N CB 0.449 39.219 38.487 0.471 0.000 1.102 37 N HN 0.419 nan 8.380 nan 0.000 0.496 38 Y N 2.039 122.476 120.300 0.229 0.000 3.007 38 Y HA 0.064 4.660 4.550 0.076 0.000 0.390 38 Y C 0.176 176.099 175.900 0.038 0.000 1.065 38 Y CA -0.667 57.553 58.100 0.199 0.000 1.845 38 Y CB 0.199 38.782 38.460 0.206 0.000 1.828 38 Y HN 0.352 nan 8.280 nan 0.000 0.458 39 L N 1.621 122.888 121.223 0.073 0.000 2.312 39 L HA 0.692 5.077 4.340 0.076 0.000 0.281 39 L C -0.295 176.545 176.870 -0.050 0.000 1.070 39 L CA -0.123 54.585 54.840 -0.219 0.000 0.805 39 L CB 0.815 42.312 42.059 -0.938 0.000 1.174 39 L HN 0.225 nan 8.230 nan 0.000 0.434 40 A N 4.597 127.372 122.820 -0.075 0.000 2.486 40 A HA 0.660 5.025 4.320 0.076 0.000 0.300 40 A C -2.033 175.581 177.584 0.051 0.000 1.048 40 A CA -0.542 51.506 52.037 0.019 0.000 0.696 40 A CB 0.836 19.815 19.000 -0.036 0.000 1.278 40 A HN 0.710 nan 8.150 nan 0.000 0.405 41 W N 0.595 121.868 121.300 -0.044 0.000 2.573 41 W HA 0.694 5.396 4.660 0.069 0.000 0.326 41 W C -1.154 175.397 176.519 0.053 0.000 1.049 41 W CA 0.169 57.578 57.345 0.106 0.000 1.220 41 W CB 1.454 30.978 29.460 0.106 0.000 1.373 41 W HN 0.577 nan 8.180 nan 0.000 0.507 42 Y N 1.302 121.800 120.300 0.331 0.000 2.391 42 Y HA 0.298 4.889 4.550 0.068 0.000 0.341 42 Y C -0.056 175.920 175.900 0.127 0.000 0.965 42 Y CA -1.493 56.724 58.100 0.195 0.000 1.067 42 Y CB 1.883 40.426 38.460 0.138 0.000 1.199 42 Y HN 0.301 nan 8.280 nan 0.000 0.450 43 Q N 3.783 123.625 119.800 0.070 0.000 2.372 43 Q HA 0.264 4.650 4.340 0.076 0.000 0.259 43 Q C -1.190 174.723 176.000 -0.145 0.000 0.993 43 Q CA -0.732 54.896 55.803 -0.292 0.000 0.854 43 Q CB 1.217 29.653 28.738 -0.504 0.000 1.231 43 Q HN 0.848 nan 8.270 nan 0.000 0.462 44 Q N 4.726 124.477 119.800 -0.081 0.000 2.425 44 Q HA 0.288 4.674 4.340 0.076 0.000 0.254 44 Q C -1.052 174.920 176.000 -0.047 0.000 1.032 44 Q CA -0.491 55.286 55.803 -0.043 0.000 0.798 44 Q CB 0.898 29.630 28.738 -0.010 0.000 1.210 44 Q HN 0.449 nan 8.270 nan 0.000 0.491 45 K N 3.206 123.570 120.400 -0.060 0.000 2.156 45 K HA 0.251 4.617 4.320 0.076 0.000 0.242 45 K C -2.200 174.393 176.600 -0.011 0.000 1.033 45 K CA -1.490 54.780 56.287 -0.028 0.000 0.878 45 K CB 0.043 32.532 32.500 -0.019 0.000 1.057 45 K HN 0.517 nan 8.250 nan 0.000 0.505 46 P HA -0.036 nan 4.420 nan 0.000 0.271 46 P C 0.479 177.774 177.300 -0.008 0.000 1.226 46 P CA 0.598 63.700 63.100 0.002 0.000 0.765 46 P CB 0.954 32.660 31.700 0.011 0.000 0.835 47 G N 2.830 111.620 108.800 -0.016 0.000 2.579 47 G HA2 -0.231 3.774 3.960 0.076 0.000 0.222 47 G HA3 -0.231 3.774 3.960 0.076 0.000 0.222 47 G C 0.310 175.190 174.900 -0.033 0.000 1.201 47 G CA -0.152 44.934 45.100 -0.024 0.000 0.710 47 G HN 0.634 nan 8.290 nan 0.000 0.516 48 Q N 1.463 121.244 119.800 -0.031 0.000 2.726 48 Q HA 0.449 4.834 4.340 0.076 0.000 0.242 48 Q C 0.632 176.599 176.000 -0.056 0.000 1.130 48 Q CA 0.767 56.548 55.803 -0.037 0.000 1.031 48 Q CB 0.008 28.728 28.738 -0.030 0.000 1.326 48 Q HN 0.808 nan 8.270 nan 0.000 0.572 49 S N -0.251 115.413 115.700 -0.060 0.000 2.654 49 S HA 0.521 5.036 4.470 0.076 0.000 0.283 49 S C -2.258 172.294 174.600 -0.080 0.000 1.180 49 S CA -1.371 56.777 58.200 -0.087 0.000 1.021 49 S CB 0.572 63.726 63.200 -0.076 0.000 1.018 49 S HN 0.278 nan 8.310 nan 0.000 0.532 50 P HA 0.214 nan 4.420 nan 0.000 0.272 50 P C -1.140 176.174 177.300 0.024 0.000 1.248 50 P CA -0.187 62.865 63.100 -0.079 0.000 0.799 50 P CB 0.343 31.916 31.700 -0.211 0.000 0.997 51 K N 0.401 120.856 120.400 0.092 0.000 2.535 51 K HA 0.403 4.769 4.320 0.076 0.000 0.250 51 K C -1.400 175.251 176.600 0.085 0.000 0.948 51 K CA -0.871 55.464 56.287 0.080 0.000 0.796 51 K CB 1.944 34.441 32.500 -0.004 0.000 1.216 51 K HN 0.202 nan 8.250 nan 0.000 0.432 52 V N 6.473 126.370 119.914 -0.028 0.000 2.686 52 V HA 0.203 4.368 4.120 0.076 0.000 0.295 52 V C 0.648 176.645 176.094 -0.160 0.000 1.055 52 V CA 0.098 62.203 62.300 -0.324 0.000 1.050 52 V CB 0.731 32.154 31.823 -0.666 0.000 0.984 52 V HN 0.840 nan 8.190 nan 0.000 0.482 53 L N 5.766 126.928 121.223 -0.102 0.000 2.445 53 L HA 0.463 4.849 4.340 0.076 0.000 0.207 53 L C 0.479 177.370 176.870 0.036 0.000 1.053 53 L CA 0.333 55.138 54.840 -0.059 0.000 0.841 53 L CB 0.086 42.060 42.059 -0.142 0.000 1.074 53 L HN 0.424 nan 8.230 nan 0.000 0.479 54 I N -0.561 120.057 120.570 0.079 0.000 2.769 54 I HA 0.288 4.504 4.170 0.076 0.000 0.298 54 I C -0.980 175.281 176.117 0.240 0.000 1.128 54 I CA -0.884 60.510 61.300 0.157 0.000 1.031 54 I CB 2.704 40.762 38.000 0.097 0.000 1.235 54 I HN -0.007 nan 8.210 nan 0.000 0.423 55 Y N 0.892 121.169 120.300 -0.038 0.000 2.699 55 Y HA 0.449 5.042 4.550 0.071 0.000 0.326 55 Y C -0.108 175.870 175.900 0.130 0.000 1.141 55 Y CA -1.171 56.880 58.100 -0.083 0.000 1.246 55 Y CB 0.289 38.562 38.460 -0.312 0.000 1.426 55 Y HN 0.539 nan 8.280 nan 0.000 0.559 56 W N 0.421 121.863 121.300 0.237 0.000 5.602 56 W HA -0.400 4.308 4.660 0.079 0.000 0.346 56 W C 1.182 177.793 176.519 0.154 0.000 1.197 56 W CA 2.488 59.934 57.345 0.168 0.000 0.930 56 W CB -2.000 27.507 29.460 0.078 0.000 2.258 56 W HN 1.300 nan 8.180 nan 0.000 1.644 57 A N -3.519 119.518 122.820 0.362 0.000 3.244 57 A HA -0.356 4.009 4.320 0.076 0.000 0.233 57 A C 1.712 179.481 177.584 0.309 0.000 0.701 57 A CA 2.259 54.515 52.037 0.366 0.000 1.381 57 A CB -1.884 17.473 19.000 0.595 0.000 1.208 57 A HN 0.477 nan 8.150 nan 0.000 0.685 58 S N -1.030 114.809 115.700 0.233 0.000 2.575 58 S HA 0.225 4.740 4.470 0.076 0.000 0.230 58 S C 0.743 175.369 174.600 0.044 0.000 1.062 58 S CA 0.744 59.027 58.200 0.138 0.000 0.913 58 S CB 0.419 63.693 63.200 0.123 0.000 0.837 58 S HN 0.775 nan 8.310 nan 0.000 0.487 59 T N 3.687 118.226 114.554 -0.025 0.000 2.829 59 T HA 0.106 4.502 4.350 0.076 0.000 0.293 59 T C 0.022 174.570 174.700 -0.252 0.000 0.970 59 T CA 0.377 62.324 62.100 -0.255 0.000 1.168 59 T CB 0.234 68.639 68.868 -0.771 0.000 0.911 59 T HN 0.152 nan 8.240 nan 0.000 0.535 60 R N 2.706 123.153 120.500 -0.088 0.000 2.346 60 R HA 0.272 4.657 4.340 0.076 0.000 0.311 60 R C 0.016 176.400 176.300 0.140 0.000 0.983 60 R CA -0.684 55.449 56.100 0.054 0.000 0.880 60 R CB 0.941 31.276 30.300 0.058 0.000 1.100 60 R HN 0.578 nan 8.270 nan 0.000 0.453 61 E N 1.705 122.048 120.200 0.239 0.000 2.408 61 E HA -0.039 4.357 4.350 0.076 0.000 0.259 61 E C -0.841 175.843 176.600 0.139 0.000 1.110 61 E CA 0.273 56.829 56.400 0.259 0.000 0.929 61 E CB 0.980 30.745 29.700 0.107 0.000 0.971 61 E HN 0.479 nan 8.360 nan 0.000 0.438 62 S N 2.133 117.897 115.700 0.106 0.000 2.686 62 S HA 0.417 4.933 4.470 0.076 0.000 0.324 62 S C 0.567 175.193 174.600 0.042 0.000 1.172 62 S CA 0.695 58.934 58.200 0.066 0.000 1.127 62 S CB -1.178 62.051 63.200 0.049 0.000 1.338 62 S HN 0.712 nan 8.310 nan 0.000 0.547 63 G N 3.210 112.040 108.800 0.050 0.000 3.302 63 G HA2 -0.131 3.874 3.960 0.076 0.000 0.216 63 G HA3 -0.131 3.874 3.960 0.076 0.000 0.216 63 G C -0.140 174.794 174.900 0.057 0.000 1.008 63 G CA -0.100 45.025 45.100 0.041 0.000 0.852 63 G HN 0.709 nan 8.290 nan 0.000 0.485 64 V N 4.112 124.068 119.914 0.070 0.000 2.637 64 V HA 0.388 4.553 4.120 0.076 0.000 0.296 64 V C -1.400 174.772 176.094 0.131 0.000 1.046 64 V CA -1.091 61.270 62.300 0.102 0.000 1.066 64 V CB 0.988 32.871 31.823 0.100 0.000 0.968 64 V HN 0.291 nan 8.190 nan 0.000 0.483 65 P HA -0.008 nan 4.420 nan 0.000 0.267 65 P C 0.663 178.037 177.300 0.123 0.000 1.209 65 P CA 0.096 63.284 63.100 0.147 0.000 0.763 65 P CB 0.521 32.314 31.700 0.155 0.000 0.816 66 D N 4.239 124.676 120.400 0.061 0.000 2.381 66 D HA -0.208 4.478 4.640 0.076 0.000 0.212 66 D C 1.028 177.330 176.300 0.004 0.000 0.988 66 D CA 0.940 54.961 54.000 0.035 0.000 0.942 66 D CB 0.312 41.121 40.800 0.015 0.000 0.882 66 D HN 0.541 nan 8.370 nan 0.000 0.480 67 R N -1.254 119.221 120.500 -0.043 0.000 2.427 67 R HA 0.196 4.582 4.340 0.076 0.000 0.262 67 R C -0.263 175.870 176.300 -0.278 0.000 0.943 67 R CA -0.458 55.548 56.100 -0.156 0.000 1.081 67 R CB -0.153 30.030 30.300 -0.195 0.000 1.166 67 R HN -0.091 nan 8.270 nan 0.000 0.534 68 F N 0.633 120.568 119.950 -0.025 0.000 2.507 68 F HA 0.490 5.032 4.527 0.025 0.000 0.327 68 F C 0.009 175.769 175.800 -0.068 0.000 1.068 68 F CA -0.485 57.486 58.000 -0.048 0.000 0.965 68 F CB 2.559 41.551 39.000 -0.012 0.000 1.192 68 F HN -0.181 nan 8.300 nan 0.000 0.476 69 T N 1.410 115.994 114.554 0.051 0.000 3.143 69 T HA 0.481 4.876 4.350 0.076 0.000 0.312 69 T C -0.395 174.248 174.700 -0.094 0.000 0.986 69 T CA -0.887 61.198 62.100 -0.024 0.000 1.024 69 T CB 1.299 70.141 68.868 -0.044 0.000 1.030 69 T HN 0.850 nan 8.240 nan 0.000 0.448 70 G N 3.094 111.856 108.800 -0.065 0.000 2.468 70 G HA2 0.614 4.620 3.960 0.076 0.000 0.320 70 G HA3 0.614 4.620 3.960 0.076 0.000 0.320 70 G C -0.186 174.752 174.900 0.063 0.000 1.137 70 G CA -0.621 44.431 45.100 -0.080 0.000 0.984 70 G HN 0.537 nan 8.290 nan 0.000 0.462 71 R N 0.927 121.482 120.500 0.092 0.000 2.981 71 R HA 0.900 5.286 4.340 0.076 0.000 0.228 71 R C 0.224 176.684 176.300 0.267 0.000 1.421 71 R CA -0.094 56.080 56.100 0.124 0.000 1.073 71 R CB 1.659 31.980 30.300 0.035 0.000 1.568 71 R HN 0.983 nan 8.270 nan 0.000 0.514 72 G N -0.300 108.512 108.800 0.019 0.000 2.539 72 G HA2 0.176 4.181 3.960 0.076 0.000 0.686 72 G HA3 0.176 4.181 3.960 0.076 0.000 0.686 72 G C -1.143 173.305 174.900 -0.753 0.000 1.258 72 G CA -0.280 44.512 45.100 -0.513 0.000 0.846 72 G HN 0.555 nan 8.290 nan 0.000 0.647 73 S N -0.626 114.287 115.700 -1.312 0.000 2.580 73 S HA 0.742 5.258 4.470 0.076 0.000 0.281 73 S C 1.084 175.354 174.600 -0.551 0.000 1.129 73 S CA 1.374 59.214 58.200 -0.600 0.000 0.862 73 S CB 0.869 63.937 63.200 -0.220 0.000 1.090 73 S HN 3.027 nan 8.310 nan 0.000 0.451 74 G N 2.578 111.286 108.800 -0.152 0.000 4.655 74 G HA2 -0.259 3.747 3.960 0.076 0.000 0.220 74 G HA3 -0.259 3.747 3.960 0.076 0.000 0.220 74 G C 0.704 175.599 174.900 -0.009 0.000 1.403 74 G CA 1.264 46.312 45.100 -0.087 0.000 0.931 74 G HN 1.875 nan 8.290 nan 0.000 0.654 75 T N 0.011 114.477 114.554 -0.147 0.000 4.158 75 T HA 0.365 4.760 4.350 0.076 0.000 0.319 75 T C -1.590 173.100 174.700 -0.018 0.000 0.880 75 T CA 0.891 63.016 62.100 0.043 0.000 0.893 75 T CB 0.127 69.015 68.868 0.034 0.000 1.120 75 T HN 0.394 nan 8.240 nan 0.000 0.613 76 D N 1.243 121.449 120.400 -0.324 0.000 2.381 76 D HA 0.380 5.065 4.640 0.076 0.000 0.245 76 D C -1.062 175.017 176.300 -0.369 0.000 1.297 76 D CA -0.147 53.742 54.000 -0.185 0.000 0.931 76 D CB 0.225 40.942 40.800 -0.138 0.000 1.334 76 D HN 0.275 nan 8.370 nan 0.000 0.535 77 F N 0.402 120.433 119.950 0.134 0.000 2.425 77 F HA 0.641 5.213 4.527 0.076 0.000 0.331 77 F C 1.030 176.998 175.800 0.280 0.000 1.085 77 F CA -0.306 57.825 58.000 0.219 0.000 1.028 77 F CB 2.002 41.194 39.000 0.321 0.000 1.177 77 F HN -0.187 nan 8.300 nan 0.000 0.487 78 T N 3.320 118.149 114.554 0.459 0.000 2.952 78 T HA 0.505 4.900 4.350 0.076 0.000 0.305 78 T C -1.629 173.047 174.700 -0.040 0.000 1.064 78 T CA -0.553 61.669 62.100 0.204 0.000 1.008 78 T CB 1.755 70.680 68.868 0.094 0.000 1.078 78 T HN 0.501 nan 8.240 nan 0.000 0.459 79 L N 2.761 123.800 121.223 -0.307 0.000 2.341 79 L HA 0.799 5.184 4.340 0.076 0.000 0.278 79 L C -0.826 175.888 176.870 -0.260 0.000 1.005 79 L CA 0.020 54.522 54.840 -0.563 0.000 0.818 79 L CB 1.685 43.009 42.059 -1.224 0.000 1.259 79 L HN 0.632 nan 8.230 nan 0.000 0.418 80 T N 6.037 120.488 114.554 -0.172 0.000 2.879 80 T HA 0.534 4.930 4.350 0.076 0.000 0.290 80 T C -0.455 174.157 174.700 -0.146 0.000 0.993 80 T CA -0.144 61.875 62.100 -0.135 0.000 0.975 80 T CB 1.114 69.920 68.868 -0.103 0.000 0.981 80 T HN 0.391 nan 8.240 nan 0.000 0.439 81 I N 3.439 123.895 120.570 -0.189 0.000 2.361 81 I HA 0.271 4.486 4.170 0.076 0.000 0.282 81 I C 0.974 176.959 176.117 -0.220 0.000 1.075 81 I CA -0.630 60.488 61.300 -0.303 0.000 1.205 81 I CB 0.711 38.501 38.000 -0.350 0.000 1.406 81 I HN 0.627 nan 8.210 nan 0.000 0.481 82 S N 3.023 118.613 115.700 -0.185 0.000 2.600 82 S HA 0.213 4.728 4.470 0.076 0.000 0.265 82 S C 0.686 175.203 174.600 -0.140 0.000 1.325 82 S CA -0.591 57.528 58.200 -0.135 0.000 1.002 82 S CB 0.957 64.093 63.200 -0.106 0.000 0.921 82 S HN 0.622 nan 8.310 nan 0.000 0.554 83 S N 0.172 115.812 115.700 -0.100 0.000 3.292 83 S HA -0.103 4.413 4.470 0.076 0.000 0.360 83 S C 0.221 174.752 174.600 -0.116 0.000 0.930 83 S CA 0.439 58.586 58.200 -0.089 0.000 1.317 83 S CB -1.956 61.199 63.200 -0.076 0.000 0.920 83 S HN 1.088 nan 8.310 nan 0.000 0.540 84 V N 2.364 122.210 119.914 -0.113 0.000 2.416 84 V HA 0.022 4.188 4.120 0.076 0.000 0.260 84 V C 1.029 177.085 176.094 -0.064 0.000 1.018 84 V CA 0.043 62.278 62.300 -0.108 0.000 1.120 84 V CB 0.024 31.802 31.823 -0.075 0.000 1.081 84 V HN 0.517 nan 8.190 nan 0.000 0.474 85 Q N 3.051 122.816 119.800 -0.059 0.000 2.394 85 Q HA 0.362 4.747 4.340 0.076 0.000 0.248 85 Q C 1.534 177.532 176.000 -0.004 0.000 0.992 85 Q CA 0.501 56.287 55.803 -0.029 0.000 0.888 85 Q CB 1.271 29.998 28.738 -0.017 0.000 1.257 85 Q HN 0.756 nan 8.270 nan 0.000 0.462 86 A N 2.665 125.480 122.820 -0.008 0.000 1.948 86 A HA -0.264 4.101 4.320 0.076 0.000 0.220 86 A C 1.644 179.239 177.584 0.017 0.000 1.177 86 A CA 2.152 54.186 52.037 -0.005 0.000 0.636 86 A CB -0.537 18.447 19.000 -0.028 0.000 0.815 86 A HN 0.862 nan 8.150 nan 0.000 0.449 87 E N -0.183 120.034 120.200 0.028 0.000 2.209 87 E HA -0.238 4.158 4.350 0.076 0.000 0.196 87 E C 0.240 176.891 176.600 0.084 0.000 0.993 87 E CA 1.278 57.706 56.400 0.046 0.000 0.819 87 E CB -0.647 29.084 29.700 0.051 0.000 0.745 87 E HN 0.484 nan 8.360 nan 0.000 0.477 88 D N 1.560 122.029 120.400 0.116 0.000 2.407 88 D HA -0.072 4.613 4.640 0.076 0.000 0.234 88 D C 0.050 176.478 176.300 0.213 0.000 1.029 88 D CA 0.566 54.699 54.000 0.222 0.000 0.937 88 D CB -0.258 40.681 40.800 0.231 0.000 0.882 88 D HN 0.372 nan 8.370 nan 0.000 0.531 89 Q N 0.406 120.276 119.800 0.116 0.000 2.780 89 Q HA 0.351 4.736 4.340 0.076 0.000 0.234 89 Q C -0.060 176.001 176.000 0.101 0.000 1.355 89 Q CA -0.160 55.702 55.803 0.098 0.000 0.919 89 Q CB 0.442 29.198 28.738 0.028 0.000 1.645 89 Q HN 0.142 nan 8.270 nan 0.000 0.568 90 A N 1.238 124.165 122.820 0.178 0.000 2.464 90 A HA 0.800 5.166 4.320 0.076 0.000 0.268 90 A C -0.794 176.845 177.584 0.092 0.000 1.244 90 A CA -0.539 51.550 52.037 0.086 0.000 0.871 90 A CB 1.361 20.314 19.000 -0.079 0.000 1.400 90 A HN 0.299 nan 8.150 nan 0.000 0.455 91 V N -0.169 119.700 119.914 -0.075 0.000 2.628 91 V HA 0.522 4.687 4.120 0.076 0.000 0.306 91 V C -1.628 174.310 176.094 -0.261 0.000 1.045 91 V CA -0.309 61.963 62.300 -0.045 0.000 0.905 91 V CB 1.342 33.154 31.823 -0.017 0.000 0.997 91 V HN 0.665 nan 8.190 nan 0.000 0.436 92 Y N 3.463 123.698 120.300 -0.107 0.000 2.364 92 Y HA 0.740 5.326 4.550 0.061 0.000 0.340 92 Y C -0.479 175.299 175.900 -0.204 0.000 0.975 92 Y CA -1.017 57.101 58.100 0.030 0.000 1.089 92 Y CB 1.382 39.980 38.460 0.231 0.000 1.192 92 Y HN 0.523 nan 8.280 nan 0.000 0.454 93 Y N 0.989 121.426 120.300 0.229 0.000 2.630 93 Y HA 0.738 5.327 4.550 0.065 0.000 0.337 93 Y C 0.150 176.022 175.900 -0.046 0.000 1.051 93 Y CA -1.639 56.511 58.100 0.083 0.000 1.121 93 Y CB 1.576 40.070 38.460 0.058 0.000 1.299 93 Y HN 0.758 nan 8.280 nan 0.000 0.498 94 c N -0.139 118.456 118.600 -0.008 0.000 3.090 94 c HA 0.921 5.536 4.570 0.076 0.000 0.305 94 c C -1.078 172.932 174.090 -0.134 0.000 1.292 94 c CA -1.161 54.973 56.329 -0.324 0.000 1.482 94 c CB 1.616 43.494 42.510 -1.054 0.000 1.897 94 c HN 0.986 nan 8.230 nan 0.000 0.469 95 K N 0.890 121.163 120.400 -0.211 0.000 2.509 95 K HA 0.709 5.074 4.320 0.076 0.000 0.266 95 K C -1.233 175.200 176.600 -0.279 0.000 0.987 95 K CA -0.201 55.877 56.287 -0.348 0.000 0.868 95 K CB 2.150 34.314 32.500 -0.559 0.000 1.421 95 K HN 0.967 nan 8.250 nan 0.000 0.444 96 Q N 0.615 120.260 119.800 -0.259 0.000 2.399 96 Q HA 0.730 5.116 4.340 0.076 0.000 0.276 96 Q C -0.797 175.140 176.000 -0.105 0.000 1.098 96 Q CA -0.576 55.149 55.803 -0.131 0.000 0.827 96 Q CB 2.135 30.836 28.738 -0.062 0.000 1.386 96 Q HN 0.565 nan 8.270 nan 0.000 0.443 97 A N 0.250 123.082 122.820 0.021 0.000 2.606 97 A HA 0.095 4.460 4.320 0.076 0.000 0.230 97 A C 0.855 178.538 177.584 0.165 0.000 1.279 97 A CA -0.005 52.036 52.037 0.006 0.000 1.010 97 A CB -0.465 18.474 19.000 -0.102 0.000 1.271 97 A HN 0.802 nan 8.150 nan 0.000 0.584 98 Y N 0.725 121.133 120.300 0.181 0.000 2.384 98 Y HA 0.129 4.724 4.550 0.075 0.000 0.289 98 Y C 0.460 176.448 175.900 0.147 0.000 1.152 98 Y CA 1.851 60.108 58.100 0.262 0.000 1.258 98 Y CB 0.108 38.665 38.460 0.161 0.000 0.979 98 Y HN 0.270 nan 8.280 nan 0.000 0.549 99 I N 2.385 123.009 120.570 0.089 0.000 2.611 99 I HA 0.308 4.523 4.170 0.076 0.000 0.287 99 I C -2.934 173.168 176.117 -0.024 0.000 1.184 99 I CA -2.474 58.794 61.300 -0.053 0.000 1.054 99 I CB 1.910 39.883 38.000 -0.044 0.000 1.257 99 I HN -0.196 nan 8.210 nan 0.000 0.435 100 P HA 0.288 nan 4.420 nan 0.000 0.270 100 P C -2.741 174.540 177.300 -0.032 0.000 1.223 100 P CA -0.846 62.229 63.100 -0.042 0.000 0.785 100 P CB -0.012 31.663 31.700 -0.041 0.000 0.923 101 P HA 0.303 nan 4.420 nan 0.000 0.281 101 P C -0.186 177.076 177.300 -0.063 0.000 1.264 101 P CA -0.527 62.547 63.100 -0.043 0.000 0.824 101 P CB 1.004 32.686 31.700 -0.030 0.000 1.092 102 L N 0.970 122.135 121.223 -0.097 0.000 2.439 102 L HA 0.307 4.692 4.340 0.076 0.000 0.269 102 L C 0.914 177.664 176.870 -0.201 0.000 1.179 102 L CA 0.431 55.161 54.840 -0.183 0.000 0.828 102 L CB 0.307 42.229 42.059 -0.228 0.000 1.106 102 L HN 0.558 nan 8.230 nan 0.000 0.467 103 T N -1.110 113.272 114.554 -0.286 0.000 2.952 103 T HA 0.595 4.990 4.350 0.076 0.000 0.305 103 T C -0.603 173.889 174.700 -0.346 0.000 1.064 103 T CA -0.715 61.247 62.100 -0.230 0.000 1.008 103 T CB 1.226 70.031 68.868 -0.105 0.000 1.078 103 T HN 0.145 nan 8.240 nan 0.000 0.459 104 F N 0.879 120.788 119.950 -0.067 0.000 2.403 104 F HA 0.780 5.352 4.527 0.076 0.000 0.326 104 F C 1.353 177.144 175.800 -0.015 0.000 1.099 104 F CA -0.506 57.458 58.000 -0.061 0.000 1.036 104 F CB 0.952 39.886 39.000 -0.109 0.000 1.336 104 F HN 0.950 nan 8.300 nan 0.000 0.497 105 G N -0.787 108.153 108.800 0.233 0.000 2.434 105 G HA2 0.482 4.487 3.960 0.076 0.000 0.330 105 G HA3 0.482 4.487 3.960 0.076 0.000 0.330 105 G C 0.329 175.357 174.900 0.213 0.000 1.155 105 G CA -0.356 44.831 45.100 0.144 0.000 0.917 105 G HN 0.866 nan 8.290 nan 0.000 0.493 106 A N -0.161 122.736 122.820 0.128 0.000 2.194 106 A HA 0.424 4.789 4.320 0.076 0.000 0.220 106 A C 1.616 179.266 177.584 0.110 0.000 1.162 106 A CA 1.708 53.824 52.037 0.132 0.000 0.674 106 A CB -0.964 18.079 19.000 0.072 0.000 0.789 106 A HN 2.644 nan 8.150 nan 0.000 0.470 107 G N -2.591 106.209 108.800 0.000 0.000 2.895 107 G HA2 0.065 4.070 3.960 0.076 0.000 0.686 107 G HA3 0.065 4.070 3.960 0.076 0.000 0.686 107 G C -0.435 174.317 174.900 -0.247 0.000 1.108 107 G CA -0.321 44.528 45.100 -0.418 0.000 0.761 107 G HN 0.686 nan 8.290 nan 0.000 0.611 108 T N 2.652 117.090 114.554 -0.193 0.000 2.779 108 T HA 0.498 4.893 4.350 0.076 0.000 0.280 108 T C 0.505 175.201 174.700 -0.006 0.000 0.987 108 T CA -0.493 61.590 62.100 -0.028 0.000 0.966 108 T CB 1.518 70.445 68.868 0.098 0.000 0.933 108 T HN 0.684 nan 8.240 nan 0.000 0.442 109 K N 3.280 123.684 120.400 0.007 0.000 2.312 109 K HA 0.378 4.743 4.320 0.076 0.000 0.287 109 K C -0.897 175.756 176.600 0.088 0.000 1.062 109 K CA -0.666 55.648 56.287 0.044 0.000 0.934 109 K CB 0.326 32.844 32.500 0.031 0.000 1.027 109 K HN 0.327 nan 8.250 nan 0.000 0.478 110 L N 5.145 126.453 121.223 0.142 0.000 2.301 110 L HA 0.297 4.683 4.340 0.076 0.000 0.278 110 L C -0.422 176.522 176.870 0.124 0.000 1.022 110 L CA 0.069 54.987 54.840 0.130 0.000 0.854 110 L CB 0.962 43.132 42.059 0.184 0.000 1.226 110 L HN 0.708 nan 8.230 nan 0.000 0.429 111 E N 3.533 123.794 120.200 0.101 0.000 3.099 111 E HA 0.515 4.911 4.350 0.076 0.000 0.259 111 E C -1.230 175.427 176.600 0.095 0.000 1.274 111 E CA -0.872 55.596 56.400 0.114 0.000 1.111 111 E CB 1.683 31.471 29.700 0.146 0.000 1.327 111 E HN 0.497 nan 8.360 nan 0.000 0.652 112 L N -0.149 121.140 121.223 0.110 0.000 2.465 112 L HA 0.391 4.777 4.340 0.076 0.000 0.257 112 L C -0.852 176.057 176.870 0.064 0.000 0.988 112 L CA -0.507 54.364 54.840 0.052 0.000 0.827 112 L CB 2.104 44.158 42.059 -0.008 0.000 1.397 112 L HN 0.308 nan 8.230 nan 0.000 0.410 113 K N 1.429 121.801 120.400 -0.047 0.000 2.393 113 K HA 0.820 5.185 4.320 0.076 0.000 0.241 113 K C -1.114 175.183 176.600 -0.504 0.000 1.055 113 K CA -0.769 55.422 56.287 -0.160 0.000 0.951 113 K CB 2.224 34.738 32.500 0.024 0.000 1.285 113 K HN 0.686 nan 8.250 nan 0.000 0.500 114 R N -1.769 118.342 120.500 -0.650 0.000 3.324 114 R HA 0.267 4.652 4.340 0.076 0.000 0.270 114 R C -1.688 174.467 176.300 -0.242 0.000 0.893 114 R CA -0.931 54.909 56.100 -0.434 0.000 0.794 114 R CB -0.317 29.696 30.300 -0.477 0.000 1.510 114 R HN 0.549 nan 8.270 nan 0.000 0.493 115 A N 1.143 123.910 122.820 -0.089 0.000 2.477 115 A HA 0.331 4.697 4.320 0.076 0.000 0.246 115 A C -0.582 177.087 177.584 0.141 0.000 1.078 115 A CA 0.075 52.135 52.037 0.038 0.000 0.770 115 A CB -0.264 18.750 19.000 0.024 0.000 1.011 115 A HN 0.494 nan 8.150 nan 0.000 0.494 116 D N 0.373 120.889 120.400 0.194 0.000 2.369 116 D HA 0.541 5.226 4.640 0.076 0.000 0.241 116 D C 0.094 176.525 176.300 0.218 0.000 1.271 116 D CA 1.263 55.422 54.000 0.265 0.000 0.942 116 D CB 0.572 41.468 40.800 0.160 0.000 1.129 116 D HN 0.977 nan 8.370 nan 0.000 0.476 117 A N -0.249 122.736 122.820 0.275 0.000 2.483 117 A HA 0.579 4.944 4.320 0.076 0.000 0.315 117 A C -0.311 177.474 177.584 0.334 0.000 1.027 117 A CA -0.411 51.774 52.037 0.246 0.000 0.996 117 A CB 0.093 19.209 19.000 0.193 0.000 1.288 117 A HN 0.651 nan 8.150 nan 0.000 0.371 118 A N 4.062 127.034 122.820 0.253 0.000 2.482 118 A HA 0.637 5.003 4.320 0.076 0.000 0.249 118 A C -1.673 175.997 177.584 0.144 0.000 1.114 118 A CA 0.020 52.209 52.037 0.254 0.000 0.797 118 A CB -0.518 18.559 19.000 0.129 0.000 1.067 118 A HN 0.688 nan 8.150 nan 0.000 0.514 119 P HA 0.353 nan 4.420 nan 0.000 0.297 119 P C -0.653 176.650 177.300 0.005 0.000 1.307 119 P CA -0.214 62.849 63.100 -0.062 0.000 0.773 119 P CB 0.875 32.359 31.700 -0.360 0.000 1.265 120 T N 0.082 114.658 114.554 0.037 0.000 3.150 120 T HA 0.258 4.654 4.350 0.076 0.000 0.383 120 T C -0.294 174.442 174.700 0.060 0.000 1.313 120 T CA -0.290 61.844 62.100 0.057 0.000 1.235 120 T CB -0.202 68.718 68.868 0.087 0.000 1.088 120 T HN 0.030 nan 8.240 nan 0.000 0.556 121 V N 4.228 124.150 119.914 0.015 0.000 2.439 121 V HA 0.291 4.457 4.120 0.076 0.000 0.271 121 V C 0.425 176.540 176.094 0.036 0.000 1.040 121 V CA -0.241 62.068 62.300 0.015 0.000 1.002 121 V CB 0.469 32.267 31.823 -0.043 0.000 1.000 121 V HN 0.892 nan 8.190 nan 0.000 0.477 122 S N 6.584 122.351 115.700 0.112 0.000 2.478 122 S HA 0.716 5.231 4.470 0.076 0.000 0.312 122 S C -0.480 174.098 174.600 -0.036 0.000 1.094 122 S CA -0.561 57.691 58.200 0.087 0.000 1.081 122 S CB 1.943 65.345 63.200 0.337 0.000 1.007 122 S HN 0.667 nan 8.310 nan 0.000 0.475 123 I N 2.788 123.197 120.570 -0.268 0.000 2.404 123 I HA 0.704 4.920 4.170 0.076 0.000 0.293 123 I C -1.807 173.938 176.117 -0.621 0.000 0.992 123 I CA -1.027 60.108 61.300 -0.274 0.000 1.149 123 I CB 0.738 38.651 38.000 -0.145 0.000 1.315 123 I HN 0.576 nan 8.210 nan 0.000 0.446 124 F N 7.196 127.012 119.950 -0.224 0.000 2.563 124 F HA 0.664 5.237 4.527 0.076 0.000 0.316 124 F C -2.385 173.198 175.800 -0.362 0.000 1.076 124 F CA -1.995 55.834 58.000 -0.285 0.000 0.921 124 F CB 1.970 40.809 39.000 -0.268 0.000 1.209 124 F HN 0.305 nan 8.300 nan 0.000 0.462 125 P HA 0.365 nan 4.420 nan 0.000 0.283 125 P C -2.752 174.418 177.300 -0.218 0.000 1.271 125 P CA -2.013 60.817 63.100 -0.450 0.000 0.841 125 P CB 0.526 31.835 31.700 -0.651 0.000 1.122 126 P HA 0.069 nan 4.420 nan 0.000 0.270 126 P C -0.090 177.130 177.300 -0.132 0.000 1.242 126 P CA 0.183 63.151 63.100 -0.219 0.000 0.768 126 P CB -0.170 31.277 31.700 -0.422 0.000 0.820 127 S N 1.869 117.510 115.700 -0.097 0.000 2.566 127 S HA 0.002 4.517 4.470 0.076 0.000 0.280 127 S C 1.594 176.163 174.600 -0.051 0.000 1.343 127 S CA 0.142 58.310 58.200 -0.054 0.000 1.036 127 S CB 0.235 63.407 63.200 -0.047 0.000 0.866 127 S HN 0.500 nan 8.310 nan 0.000 0.526 128 S N 2.024 117.709 115.700 -0.025 0.000 2.377 128 S HA -0.293 4.222 4.470 0.076 0.000 0.224 128 S C 1.454 176.038 174.600 -0.027 0.000 1.042 128 S CA 1.612 59.803 58.200 -0.015 0.000 1.086 128 S CB -1.122 62.077 63.200 -0.002 0.000 0.995 128 S HN 0.813 nan 8.310 nan 0.000 0.428 129 E N 1.382 121.566 120.200 -0.027 0.000 2.028 129 E HA -0.258 4.137 4.350 0.076 0.000 0.217 129 E C 2.354 178.929 176.600 -0.041 0.000 1.039 129 E CA 1.885 58.268 56.400 -0.029 0.000 0.882 129 E CB -0.581 29.102 29.700 -0.029 0.000 0.794 129 E HN 0.727 nan 8.360 nan 0.000 0.488 130 Q N 0.235 120.002 119.800 -0.055 0.000 2.197 130 Q HA -0.260 4.125 4.340 0.076 0.000 0.211 130 Q C 2.211 178.165 176.000 -0.077 0.000 0.993 130 Q CA 1.714 57.475 55.803 -0.068 0.000 0.883 130 Q CB -0.394 28.290 28.738 -0.090 0.000 0.916 130 Q HN 0.362 nan 8.270 nan 0.000 0.418 131 L N 0.605 121.777 121.223 -0.084 0.000 2.270 131 L HA -0.155 4.230 4.340 0.076 0.000 0.217 131 L C 0.760 177.598 176.870 -0.053 0.000 1.107 131 L CA 0.950 55.735 54.840 -0.092 0.000 0.772 131 L CB -0.343 41.684 42.059 -0.054 0.000 0.902 131 L HN 0.162 nan 8.230 nan 0.000 0.439 132 T N 0.652 115.184 114.554 -0.038 0.000 2.987 132 T HA 0.392 4.788 4.350 0.076 0.000 0.288 132 T C -0.129 174.554 174.700 -0.028 0.000 0.981 132 T CA 0.101 62.187 62.100 -0.024 0.000 1.031 132 T CB 0.220 69.077 68.868 -0.018 0.000 0.976 132 T HN 0.292 nan 8.240 nan 0.000 0.612 133 S N 0.770 116.454 115.700 -0.027 0.000 2.547 133 S HA 0.163 4.679 4.470 0.076 0.000 0.282 133 S C 0.331 174.914 174.600 -0.028 0.000 0.813 133 S CA -0.779 57.406 58.200 -0.025 0.000 1.250 133 S CB -0.332 62.852 63.200 -0.028 0.000 1.554 133 S HN 0.876 nan 8.310 nan 0.000 0.438 134 G N 0.581 109.368 108.800 -0.022 0.000 2.716 134 G HA2 0.530 4.535 3.960 0.076 0.000 0.296 134 G HA3 0.530 4.535 3.960 0.076 0.000 0.296 134 G C 0.494 175.378 174.900 -0.026 0.000 0.811 134 G CA 0.625 45.714 45.100 -0.017 0.000 1.758 134 G HN 1.514 nan 8.290 nan 0.000 0.512 135 G N -0.501 108.278 108.800 -0.036 0.000 2.435 135 G HA2 0.550 4.555 3.960 0.076 0.000 0.603 135 G HA3 0.550 4.555 3.960 0.076 0.000 0.603 135 G C -0.691 174.134 174.900 -0.125 0.000 1.496 135 G CA -0.175 44.891 45.100 -0.058 0.000 0.896 135 G HN 1.546 nan 8.290 nan 0.000 0.657 136 A N 0.620 123.332 122.820 -0.179 0.000 2.435 136 A HA 0.979 5.344 4.320 0.076 0.000 0.304 136 A C -0.009 177.427 177.584 -0.247 0.000 1.064 136 A CA -0.137 51.700 52.037 -0.333 0.000 0.727 136 A CB 2.014 20.541 19.000 -0.787 0.000 1.284 136 A HN 1.766 nan 8.150 nan 0.000 0.415 137 S N 0.294 115.853 115.700 -0.235 0.000 2.532 137 S HA 0.601 5.117 4.470 0.076 0.000 0.299 137 S C -0.453 174.052 174.600 -0.159 0.000 1.105 137 S CA -0.509 57.584 58.200 -0.178 0.000 1.018 137 S CB 1.575 64.692 63.200 -0.140 0.000 1.021 137 S HN 0.671 nan 8.310 nan 0.000 0.483 138 V N 2.855 122.690 119.914 -0.132 0.000 2.617 138 V HA 0.619 4.784 4.120 0.076 0.000 0.298 138 V C -0.229 175.862 176.094 -0.004 0.000 1.048 138 V CA -0.600 61.677 62.300 -0.039 0.000 0.964 138 V CB 1.703 33.642 31.823 0.193 0.000 1.004 138 V HN 0.661 nan 8.190 nan 0.000 0.466 139 V N 2.428 122.383 119.914 0.068 0.000 2.656 139 V HA 0.471 4.636 4.120 0.076 0.000 0.307 139 V C -0.497 175.619 176.094 0.037 0.000 1.051 139 V CA -0.459 61.870 62.300 0.048 0.000 0.893 139 V CB 1.936 33.670 31.823 -0.149 0.000 0.999 139 V HN 1.053 nan 8.190 nan 0.000 0.426 140 c N 5.661 124.293 118.600 0.054 0.000 2.561 140 c HA 0.837 5.452 4.570 0.076 0.000 0.319 140 c C -1.260 172.804 174.090 -0.044 0.000 1.198 140 c CA -0.537 55.753 56.329 -0.066 0.000 1.665 140 c CB 0.863 43.271 42.510 -0.171 0.000 2.258 140 c HN 0.670 nan 8.230 nan 0.000 0.493 141 F N 5.343 125.353 119.950 0.101 0.000 2.518 141 F HA 0.522 5.097 4.527 0.080 0.000 0.323 141 F C 0.094 175.911 175.800 0.029 0.000 1.129 141 F CA -1.285 56.757 58.000 0.071 0.000 0.920 141 F CB 1.362 40.428 39.000 0.110 0.000 1.160 141 F HN 0.370 nan 8.300 nan 0.000 0.440 142 L N 3.989 125.331 121.223 0.199 0.000 2.603 142 L HA 0.400 4.785 4.340 0.076 0.000 0.242 142 L C -0.088 176.896 176.870 0.191 0.000 1.169 142 L CA -0.638 54.260 54.840 0.097 0.000 1.029 142 L CB -0.504 41.548 42.059 -0.012 0.000 1.361 142 L HN 0.430 nan 8.230 nan 0.000 0.439 143 N N 1.477 120.274 118.700 0.161 0.000 2.297 143 N HA -0.004 4.782 4.740 0.076 0.000 0.232 143 N C 0.152 175.793 175.510 0.217 0.000 1.311 143 N CA -0.085 53.050 53.050 0.141 0.000 0.897 143 N CB 0.208 38.742 38.487 0.079 0.000 1.137 143 N HN 0.366 nan 8.380 nan 0.000 0.449 144 N N 0.481 119.275 118.700 0.157 0.000 1.368 144 N HA -0.222 4.563 4.740 0.076 0.000 0.392 144 N C -0.683 175.010 175.510 0.305 0.000 1.170 144 N CA 1.147 54.297 53.050 0.166 0.000 0.768 144 N CB -0.896 37.653 38.487 0.104 0.000 0.970 144 N HN 0.512 nan 8.380 nan 0.000 0.550 145 F N 0.060 120.101 119.950 0.153 0.000 2.672 145 F HA 0.476 5.052 4.527 0.081 0.000 0.311 145 F C -1.887 174.101 175.800 0.313 0.000 1.113 145 F CA -1.371 56.744 58.000 0.192 0.000 0.996 145 F CB 0.857 39.894 39.000 0.061 0.000 1.286 145 F HN 0.230 nan 8.300 nan 0.000 0.441 146 Y N 5.593 126.103 120.300 0.351 0.000 2.335 146 Y HA 0.737 5.333 4.550 0.076 0.000 0.338 146 Y C -2.787 173.348 175.900 0.391 0.000 0.977 146 Y CA -2.055 56.222 58.100 0.295 0.000 1.114 146 Y CB 2.321 40.895 38.460 0.190 0.000 1.182 146 Y HN 0.521 nan 8.280 nan 0.000 0.463 147 P HA 0.216 nan 4.420 nan 0.000 0.289 147 P C -0.293 176.923 177.300 -0.140 0.000 1.302 147 P CA -0.598 62.153 63.100 -0.582 0.000 0.923 147 P CB 2.647 33.863 31.700 -0.807 0.000 1.238 148 K N 1.067 121.111 120.400 -0.594 0.000 2.108 148 K HA -0.211 4.154 4.320 0.076 0.000 0.219 148 K C 0.140 176.726 176.600 -0.023 0.000 1.054 148 K CA 1.965 57.888 56.287 -0.606 0.000 0.945 148 K CB -0.788 31.245 32.500 -0.778 0.000 0.728 148 K HN 0.453 nan 8.250 nan 0.000 0.462 149 D N 1.625 122.025 120.400 -0.001 0.000 2.356 149 D HA 0.031 4.717 4.640 0.076 0.000 0.272 149 D C 0.176 176.656 176.300 0.300 0.000 1.337 149 D CA 0.671 54.734 54.000 0.105 0.000 0.970 149 D CB 0.230 41.046 40.800 0.026 0.000 1.092 149 D HN 0.319 nan 8.370 nan 0.000 0.516 150 I N 1.293 122.033 120.570 0.283 0.000 3.322 150 I HA 0.346 4.561 4.170 0.076 0.000 0.313 150 I C -0.743 175.467 176.117 0.156 0.000 1.129 150 I CA -0.839 60.544 61.300 0.138 0.000 0.963 150 I CB 2.553 40.451 38.000 -0.170 0.000 1.273 150 I HN 0.174 nan 8.210 nan 0.000 0.473 151 N N 0.853 119.589 118.700 0.061 0.000 3.229 151 N HA 0.667 5.452 4.740 0.076 0.000 0.315 151 N C -1.958 173.548 175.510 -0.006 0.000 1.520 151 N CA -0.286 52.813 53.050 0.082 0.000 0.769 151 N CB 2.511 41.042 38.487 0.075 0.000 1.766 151 N HN 0.366 nan 8.380 nan 0.000 0.618 152 V N 0.383 120.295 119.914 -0.004 0.000 3.216 152 V HA 0.539 4.704 4.120 0.076 0.000 0.302 152 V C -1.226 174.829 176.094 -0.066 0.000 1.286 152 V CA -0.741 61.502 62.300 -0.094 0.000 1.048 152 V CB 2.523 34.275 31.823 -0.118 0.000 1.081 152 V HN 0.734 nan 8.190 nan 0.000 0.442 153 K N 1.597 121.903 120.400 -0.157 0.000 2.587 153 K HA 0.304 4.669 4.320 0.076 0.000 0.256 153 K C -1.997 174.507 176.600 -0.160 0.000 0.974 153 K CA -0.505 55.749 56.287 -0.055 0.000 0.855 153 K CB 1.326 33.805 32.500 -0.034 0.000 1.292 153 K HN 0.563 nan 8.250 nan 0.000 0.444 154 W N 2.693 123.986 121.300 -0.012 0.000 2.089 154 W HA 0.451 5.156 4.660 0.075 0.000 0.362 154 W C -0.009 176.484 176.519 -0.043 0.000 1.362 154 W CA -0.230 57.103 57.345 -0.019 0.000 1.460 154 W CB 0.653 30.109 29.460 -0.008 0.000 1.204 154 W HN 0.293 nan 8.180 nan 0.000 0.657 155 K N 1.405 121.911 120.400 0.177 0.000 2.616 155 K HA 0.321 4.687 4.320 0.076 0.000 0.255 155 K C -1.354 175.196 176.600 -0.084 0.000 0.995 155 K CA -0.547 55.759 56.287 0.032 0.000 0.860 155 K CB 1.428 33.912 32.500 -0.027 0.000 1.264 155 K HN 0.298 nan 8.250 nan 0.000 0.451 156 I N 3.556 124.046 120.570 -0.133 0.000 2.276 156 I HA 0.098 4.314 4.170 0.076 0.000 0.290 156 I C -0.670 175.232 176.117 -0.358 0.000 1.109 156 I CA -0.182 60.955 61.300 -0.272 0.000 1.229 156 I CB 0.453 38.401 38.000 -0.085 0.000 1.452 156 I HN 0.652 nan 8.210 nan 0.000 0.497 157 D N 5.388 125.563 120.400 -0.375 0.000 4.844 157 D HA -0.137 4.548 4.640 0.076 0.000 0.239 157 D C 1.129 177.265 176.300 -0.274 0.000 1.115 157 D CA 1.301 55.082 54.000 -0.366 0.000 1.241 157 D CB -0.106 40.324 40.800 -0.617 0.000 0.748 157 D HN 1.004 nan 8.370 nan 0.000 0.368 158 G N 2.096 110.793 108.800 -0.172 0.000 2.485 158 G HA2 -0.249 3.756 3.960 0.076 0.000 0.315 158 G HA3 -0.249 3.756 3.960 0.076 0.000 0.315 158 G C 0.175 175.017 174.900 -0.097 0.000 0.914 158 G CA 1.231 46.264 45.100 -0.112 0.000 0.889 158 G HN 0.605 nan 8.290 nan 0.000 0.512 159 S N -0.705 114.933 115.700 -0.103 0.000 2.776 159 S HA 0.302 4.818 4.470 0.076 0.000 0.284 159 S C -0.249 174.331 174.600 -0.033 0.000 1.160 159 S CA -0.722 57.434 58.200 -0.074 0.000 1.051 159 S CB 1.680 64.817 63.200 -0.105 0.000 1.037 159 S HN 0.484 nan 8.310 nan 0.000 0.485 160 E N 2.729 122.927 120.200 -0.002 0.000 2.292 160 E HA 0.080 4.476 4.350 0.076 0.000 0.265 160 E C -0.154 176.475 176.600 0.048 0.000 1.093 160 E CA -0.289 56.132 56.400 0.035 0.000 0.922 160 E CB 0.408 30.128 29.700 0.034 0.000 1.001 160 E HN 0.225 nan 8.360 nan 0.000 0.444 161 R N 3.711 124.256 120.500 0.075 0.000 2.207 161 R HA 0.091 4.476 4.340 0.076 0.000 0.334 161 R C 0.300 176.651 176.300 0.085 0.000 1.013 161 R CA 0.054 56.191 56.100 0.062 0.000 0.858 161 R CB 0.700 31.025 30.300 0.041 0.000 1.094 161 R HN 0.613 nan 8.270 nan 0.000 0.457 162 Q N 1.974 121.813 119.800 0.065 0.000 2.319 162 Q HA 0.077 4.462 4.340 0.076 0.000 0.202 162 Q C -0.338 175.689 176.000 0.044 0.000 0.896 162 Q CA -0.004 55.841 55.803 0.070 0.000 0.942 162 Q CB 0.422 29.199 28.738 0.065 0.000 1.083 162 Q HN 0.409 nan 8.270 nan 0.000 0.510 163 N N -0.011 118.703 118.700 0.024 0.000 2.419 163 N HA 0.268 5.053 4.740 0.076 0.000 0.264 163 N C 0.234 175.725 175.510 -0.032 0.000 1.031 163 N CA 0.806 53.858 53.050 0.003 0.000 0.951 163 N CB 0.923 39.414 38.487 0.007 0.000 1.101 163 N HN 0.219 nan 8.380 nan 0.000 0.488 164 G N 1.342 110.119 108.800 -0.038 0.000 2.134 164 G HA2 -0.192 3.814 3.960 0.076 0.000 0.209 164 G HA3 -0.192 3.814 3.960 0.076 0.000 0.209 164 G C -0.294 174.536 174.900 -0.116 0.000 0.993 164 G CA 0.158 45.217 45.100 -0.068 0.000 0.669 164 G HN 0.674 nan 8.290 nan 0.000 0.519 165 V N 0.019 119.878 119.914 -0.091 0.000 2.713 165 V HA 0.895 5.061 4.120 0.076 0.000 0.307 165 V C -0.529 175.540 176.094 -0.041 0.000 1.052 165 V CA -0.976 61.251 62.300 -0.123 0.000 0.967 165 V CB 1.684 33.483 31.823 -0.041 0.000 1.019 165 V HN 0.401 nan 8.190 nan 0.000 0.459 166 L N 5.249 126.448 121.223 -0.039 0.000 2.504 166 L HA 0.547 4.932 4.340 0.076 0.000 0.265 166 L C -0.749 176.083 176.870 -0.063 0.000 0.975 166 L CA -0.224 54.600 54.840 -0.027 0.000 0.864 166 L CB 1.676 43.718 42.059 -0.028 0.000 1.212 166 L HN 0.681 nan 8.230 nan 0.000 0.416 167 N N 1.105 119.706 118.700 -0.165 0.000 2.443 167 N HA 0.734 5.520 4.740 0.076 0.000 0.295 167 N C -0.702 174.573 175.510 -0.391 0.000 1.076 167 N CA -0.605 52.198 53.050 -0.411 0.000 0.919 167 N CB 2.045 40.001 38.487 -0.885 0.000 1.176 167 N HN 0.347 nan 8.380 nan 0.000 0.487 168 S N 1.088 116.585 115.700 -0.339 0.000 2.775 168 S HA 0.320 4.835 4.470 0.076 0.000 0.277 168 S C -1.358 173.248 174.600 0.010 0.000 1.156 168 S CA -0.719 57.458 58.200 -0.039 0.000 1.081 168 S CB 0.195 63.411 63.200 0.026 0.000 1.054 168 S HN 0.418 nan 8.310 nan 0.000 0.482 169 W N 3.968 125.315 121.300 0.079 0.000 2.261 169 W HA 0.235 4.939 4.660 0.072 0.000 0.323 169 W C 1.267 177.829 176.519 0.071 0.000 1.243 169 W CA -0.564 56.829 57.345 0.079 0.000 1.210 169 W CB 1.077 30.576 29.460 0.064 0.000 1.149 169 W HN 0.698 nan 8.180 nan 0.000 0.562 170 T N -0.833 113.891 114.554 0.283 0.000 2.833 170 T HA 0.212 4.608 4.350 0.076 0.000 0.312 170 T C -0.136 174.676 174.700 0.187 0.000 1.085 170 T CA -0.614 61.595 62.100 0.182 0.000 0.955 170 T CB 0.981 69.910 68.868 0.102 0.000 1.353 170 T HN 0.227 nan 8.240 nan 0.000 0.544 171 D N 0.687 121.151 120.400 0.108 0.000 2.185 171 D HA 0.202 4.888 4.640 0.076 0.000 0.247 171 D C -0.103 176.176 176.300 -0.034 0.000 1.027 171 D CA -0.402 53.647 54.000 0.081 0.000 0.861 171 D CB 1.460 42.284 40.800 0.040 0.000 1.202 171 D HN 0.632 nan 8.370 nan 0.000 0.453 172 Q N 1.526 121.239 119.800 -0.145 0.000 2.549 172 Q HA -0.139 4.246 4.340 0.076 0.000 0.347 172 Q C -0.205 175.621 176.000 -0.290 0.000 1.081 172 Q CA 0.467 55.962 55.803 -0.514 0.000 1.093 172 Q CB 0.376 28.828 28.738 -0.477 0.000 1.067 172 Q HN 0.331 nan 8.270 nan 0.000 0.398 173 D N 1.150 121.372 120.400 -0.296 0.000 2.341 173 D HA -0.052 4.633 4.640 0.076 0.000 0.235 173 D C 0.473 176.713 176.300 -0.099 0.000 1.265 173 D CA 0.647 54.563 54.000 -0.140 0.000 0.888 173 D CB 0.777 41.514 40.800 -0.105 0.000 1.192 173 D HN 0.550 nan 8.370 nan 0.000 0.462 174 S N 0.443 116.107 115.700 -0.061 0.000 2.406 174 S HA -0.064 4.452 4.470 0.076 0.000 0.228 174 S C 1.346 175.929 174.600 -0.028 0.000 1.020 174 S CA 0.867 59.045 58.200 -0.038 0.000 0.965 174 S CB 0.041 63.225 63.200 -0.027 0.000 0.798 174 S HN 0.382 nan 8.310 nan 0.000 0.488 175 K N 0.541 120.923 120.400 -0.031 0.000 2.586 175 K HA 0.127 4.492 4.320 0.076 0.000 0.198 175 K C -0.640 175.944 176.600 -0.027 0.000 1.170 175 K CA 0.399 56.673 56.287 -0.023 0.000 1.069 175 K CB 0.590 33.082 32.500 -0.014 0.000 0.944 175 K HN 0.295 nan 8.250 nan 0.000 0.572 176 D N -2.241 118.136 120.400 -0.039 0.000 2.525 176 D HA 0.145 4.830 4.640 0.076 0.000 0.231 176 D C -0.504 175.757 176.300 -0.065 0.000 1.216 176 D CA 0.135 54.112 54.000 -0.038 0.000 0.813 176 D CB 0.249 41.040 40.800 -0.016 0.000 1.108 176 D HN -0.107 nan 8.370 nan 0.000 0.524 177 S N -0.547 115.098 115.700 -0.091 0.000 3.812 177 S HA -0.140 4.376 4.470 0.076 0.000 0.341 177 S C 0.409 174.951 174.600 -0.096 0.000 1.057 177 S CA 0.861 58.985 58.200 -0.127 0.000 1.015 177 S CB -2.738 60.373 63.200 -0.149 0.000 0.893 177 S HN 0.895 nan 8.310 nan 0.000 0.476 178 T N -1.924 112.551 114.554 -0.132 0.000 2.804 178 T HA 0.868 5.263 4.350 0.076 0.000 0.272 178 T C -0.586 173.909 174.700 -0.342 0.000 0.986 178 T CA -0.689 61.374 62.100 -0.061 0.000 0.999 178 T CB 1.432 70.320 68.868 0.033 0.000 1.307 178 T HN 0.259 nan 8.240 nan 0.000 0.586 179 Y N -1.280 118.898 120.300 -0.204 0.000 2.625 179 Y HA 0.671 5.272 4.550 0.085 0.000 0.338 179 Y C -0.266 175.399 175.900 -0.392 0.000 1.123 179 Y CA -0.886 57.017 58.100 -0.329 0.000 1.046 179 Y CB 2.520 40.697 38.460 -0.471 0.000 1.299 179 Y HN 0.998 nan 8.280 nan 0.000 0.464 180 S N 1.328 117.048 115.700 0.033 0.000 2.565 180 S HA 0.814 5.329 4.470 0.076 0.000 0.269 180 S C -1.465 173.269 174.600 0.222 0.000 1.153 180 S CA -1.038 57.293 58.200 0.218 0.000 0.835 180 S CB 2.089 65.358 63.200 0.115 0.000 1.122 180 S HN 0.629 nan 8.310 nan 0.000 0.462 181 M N -0.512 119.220 119.600 0.220 0.000 2.470 181 M HA 0.807 5.332 4.480 0.076 0.000 0.285 181 M C -0.915 175.370 176.300 -0.025 0.000 1.213 181 M CA -0.582 54.736 55.300 0.029 0.000 0.901 181 M CB 2.043 34.523 32.600 -0.200 0.000 1.718 181 M HN 0.419 nan 8.290 nan 0.000 0.469 182 S N 1.132 116.792 115.700 -0.067 0.000 2.456 182 S HA 0.733 5.249 4.470 0.076 0.000 0.316 182 S C -1.078 173.513 174.600 -0.015 0.000 1.089 182 S CA -0.443 57.786 58.200 0.049 0.000 1.101 182 S CB 1.089 64.389 63.200 0.167 0.000 0.995 182 S HN 0.821 nan 8.310 nan 0.000 0.468 183 S N 3.462 119.212 115.700 0.084 0.000 2.438 183 S HA 0.519 5.035 4.470 0.076 0.000 0.316 183 S C -0.399 174.378 174.600 0.295 0.000 1.084 183 S CA -0.562 57.745 58.200 0.178 0.000 1.107 183 S CB 0.445 63.834 63.200 0.316 0.000 0.981 183 S HN 0.796 nan 8.310 nan 0.000 0.466 184 T N 5.405 120.013 114.554 0.090 0.000 3.368 184 T HA 0.218 4.613 4.350 0.076 0.000 0.321 184 T C -0.152 174.408 174.700 -0.233 0.000 1.830 184 T CA -0.577 61.496 62.100 -0.044 0.000 1.494 184 T CB -0.150 68.696 68.868 -0.037 0.000 1.045 184 T HN 0.488 nan 8.240 nan 0.000 0.729 185 L N 4.216 125.078 121.223 -0.602 0.000 2.628 185 L HA 0.292 4.677 4.340 0.076 0.000 0.274 185 L C 0.457 177.084 176.870 -0.406 0.000 1.209 185 L CA 0.728 55.095 54.840 -0.788 0.000 0.930 185 L CB -0.609 40.447 42.059 -1.672 0.000 1.183 185 L HN 0.674 nan 8.230 nan 0.000 0.492 186 T N 4.420 118.821 114.554 -0.255 0.000 2.907 186 T HA 0.855 5.251 4.350 0.076 0.000 0.292 186 T C -0.650 173.998 174.700 -0.088 0.000 1.043 186 T CA -0.861 61.148 62.100 -0.152 0.000 1.003 186 T CB 1.578 70.374 68.868 -0.119 0.000 1.084 186 T HN 0.814 nan 8.240 nan 0.000 0.483 187 L N -1.109 120.088 121.223 -0.044 0.000 2.643 187 L HA 0.633 5.018 4.340 0.076 0.000 0.256 187 L C -0.056 176.828 176.870 0.023 0.000 0.931 187 L CA -1.359 53.492 54.840 0.018 0.000 0.895 187 L CB 1.376 43.503 42.059 0.113 0.000 1.430 187 L HN 0.899 nan 8.230 nan 0.000 0.419 188 T N -2.124 112.448 114.554 0.030 0.000 2.940 188 T HA 0.095 4.490 4.350 0.076 0.000 0.309 188 T C 0.989 175.729 174.700 0.066 0.000 1.056 188 T CA 0.294 62.410 62.100 0.026 0.000 1.137 188 T CB 1.415 70.296 68.868 0.022 0.000 0.976 188 T HN 0.956 nan 8.240 nan 0.000 0.547 189 K N 1.817 122.244 120.400 0.046 0.000 2.071 189 K HA -0.281 4.084 4.320 0.076 0.000 0.217 189 K C 1.590 178.295 176.600 0.174 0.000 1.054 189 K CA 2.438 58.779 56.287 0.090 0.000 0.937 189 K CB -0.269 32.255 32.500 0.041 0.000 0.719 189 K HN 0.747 nan 8.250 nan 0.000 0.454 190 D N 0.439 120.897 120.400 0.098 0.000 2.095 190 D HA -0.168 4.517 4.640 0.076 0.000 0.192 190 D C 1.751 178.087 176.300 0.061 0.000 0.990 190 D CA 1.381 55.419 54.000 0.063 0.000 0.836 190 D CB -0.404 40.407 40.800 0.019 0.000 0.979 190 D HN 0.340 nan 8.370 nan 0.000 0.447 191 E N -0.851 119.381 120.200 0.052 0.000 2.355 191 E HA -0.254 4.142 4.350 0.076 0.000 0.209 191 E C 1.637 178.286 176.600 0.082 0.000 1.050 191 E CA 1.244 57.661 56.400 0.029 0.000 0.843 191 E CB -0.091 29.636 29.700 0.044 0.000 0.742 191 E HN 0.446 nan 8.360 nan 0.000 0.489 192 Y N -0.036 120.282 120.300 0.031 0.000 2.506 192 Y HA 0.110 4.706 4.550 0.076 0.000 0.287 192 Y C 1.828 177.780 175.900 0.087 0.000 1.147 192 Y CA 0.279 58.444 58.100 0.108 0.000 1.241 192 Y CB 0.438 38.944 38.460 0.077 0.000 1.279 192 Y HN -0.216 nan 8.280 nan 0.000 0.527 193 E N 1.577 121.858 120.200 0.135 0.000 2.401 193 E HA -0.195 4.201 4.350 0.076 0.000 0.199 193 E C 1.820 178.355 176.600 -0.108 0.000 1.023 193 E CA 0.694 57.079 56.400 -0.025 0.000 0.859 193 E CB -0.128 29.616 29.700 0.074 0.000 0.780 193 E HN 0.530 nan 8.360 nan 0.000 0.523 194 R N 0.415 120.843 120.500 -0.120 0.000 2.147 194 R HA -0.088 4.297 4.340 0.076 0.000 0.209 194 R C 1.011 177.246 176.300 -0.110 0.000 1.129 194 R CA 0.449 56.439 56.100 -0.183 0.000 0.914 194 R CB -0.418 29.665 30.300 -0.361 0.000 0.771 194 R HN 0.104 nan 8.270 nan 0.000 0.474 195 H N -0.307 118.727 119.070 -0.061 0.000 2.861 195 H HA -0.086 4.516 4.556 0.076 0.000 0.391 195 H C 0.735 176.023 175.328 -0.067 0.000 1.601 195 H CA 1.059 57.066 56.048 -0.067 0.000 1.467 195 H CB 0.292 30.004 29.762 -0.083 0.000 1.500 195 H HN 0.506 nan 8.280 nan 0.000 0.594 196 N N -0.581 118.172 118.700 0.088 0.000 2.149 196 N HA -0.094 4.691 4.740 0.076 0.000 0.229 196 N C -0.645 174.867 175.510 0.004 0.000 1.284 196 N CA 0.276 53.331 53.050 0.008 0.000 0.864 196 N CB 0.590 39.046 38.487 -0.052 0.000 1.169 196 N HN 0.415 nan 8.380 nan 0.000 0.478 197 S N 0.776 116.441 115.700 -0.058 0.000 2.409 197 S HA 0.349 4.865 4.470 0.076 0.000 0.308 197 S C -0.810 173.733 174.600 -0.094 0.000 1.080 197 S CA -0.553 57.602 58.200 -0.075 0.000 1.081 197 S CB -0.432 62.702 63.200 -0.109 0.000 1.009 197 S HN 0.149 nan 8.310 nan 0.000 0.502 198 Y N 2.954 123.182 120.300 -0.120 0.000 2.434 198 Y HA 0.437 5.032 4.550 0.075 0.000 0.341 198 Y C 1.191 177.217 175.900 0.209 0.000 0.965 198 Y CA -0.398 57.787 58.100 0.142 0.000 1.205 198 Y CB 1.250 39.965 38.460 0.425 0.000 1.121 198 Y HN 0.839 nan 8.280 nan 0.000 0.507 199 T N -0.793 113.868 114.554 0.179 0.000 2.916 199 T HA 0.468 4.863 4.350 0.076 0.000 0.292 199 T C -0.989 173.708 174.700 -0.005 0.000 1.064 199 T CA -0.929 61.222 62.100 0.085 0.000 1.011 199 T CB 1.744 70.612 68.868 -0.000 0.000 1.152 199 T HN 0.598 nan 8.240 nan 0.000 0.510 200 c N 2.338 120.854 118.600 -0.140 0.000 3.002 200 c HA 0.463 5.078 4.570 0.076 0.000 0.248 200 c C -0.193 173.717 174.090 -0.300 0.000 1.153 200 c CA -0.453 55.642 56.329 -0.390 0.000 1.502 200 c CB -1.485 40.773 42.510 -0.420 0.000 1.805 200 c HN 0.953 nan 8.230 nan 0.000 0.450 201 E N 2.857 122.903 120.200 -0.258 0.000 2.129 201 E HA 0.444 4.840 4.350 0.076 0.000 0.283 201 E C 0.059 176.535 176.600 -0.205 0.000 1.080 201 E CA 0.035 56.325 56.400 -0.183 0.000 0.867 201 E CB 1.107 30.735 29.700 -0.120 0.000 1.056 201 E HN 0.771 nan 8.360 nan 0.000 0.404 202 A N 3.840 126.552 122.820 -0.180 0.000 2.399 202 A HA 0.267 4.632 4.320 0.076 0.000 0.327 202 A C 0.043 177.554 177.584 -0.122 0.000 1.367 202 A CA -0.755 51.181 52.037 -0.169 0.000 0.842 202 A CB 0.473 19.348 19.000 -0.208 0.000 1.142 202 A HN 0.478 nan 8.150 nan 0.000 0.495 203 T N 1.830 116.343 114.554 -0.069 0.000 2.930 203 T HA 0.240 4.636 4.350 0.076 0.000 0.306 203 T C 0.596 175.311 174.700 0.026 0.000 1.045 203 T CA 0.533 62.623 62.100 -0.017 0.000 1.134 203 T CB 0.746 69.616 68.868 0.003 0.000 0.961 203 T HN 0.840 nan 8.240 nan 0.000 0.545 204 H N 1.894 120.916 119.070 -0.080 0.000 5.287 204 H HA 0.386 4.987 4.556 0.075 0.000 0.087 204 H C 1.208 176.515 175.328 -0.034 0.000 1.311 204 H CA -0.202 55.793 56.048 -0.088 0.000 0.349 204 H CB 0.598 30.280 29.762 -0.135 0.000 1.660 204 H HN 0.553 nan 8.280 nan 0.000 0.106 205 K N -0.749 119.513 120.400 -0.231 0.000 2.255 205 K HA -0.002 4.364 4.320 0.076 0.000 0.161 205 K C 1.129 177.584 176.600 -0.240 0.000 1.937 205 K CA 0.888 57.008 56.287 -0.279 0.000 1.030 205 K CB -0.373 31.937 32.500 -0.317 0.000 1.857 205 K HN 0.348 nan 8.250 nan 0.000 0.500 206 T N -1.757 112.619 114.554 -0.298 0.000 3.007 206 T HA 0.106 4.501 4.350 0.076 0.000 0.270 206 T C 0.617 175.301 174.700 -0.027 0.000 1.107 206 T CA 0.882 62.916 62.100 -0.110 0.000 1.118 206 T CB -0.049 68.838 68.868 0.032 0.000 0.889 206 T HN 0.180 nan 8.240 nan 0.000 0.506 207 S N -0.089 115.599 115.700 -0.020 0.000 2.562 207 S HA 0.406 4.922 4.470 0.076 0.000 0.274 207 S C 0.940 175.536 174.600 -0.007 0.000 1.160 207 S CA -0.073 58.123 58.200 -0.006 0.000 0.933 207 S CB 1.394 64.598 63.200 0.007 0.000 1.100 207 S HN 0.415 nan 8.310 nan 0.000 0.468 208 T N 1.025 115.574 114.554 -0.009 0.000 2.869 208 T HA -0.024 4.371 4.350 0.076 0.000 0.270 208 T C 0.836 175.532 174.700 -0.005 0.000 1.082 208 T CA 1.300 63.396 62.100 -0.008 0.000 1.123 208 T CB -0.618 68.246 68.868 -0.007 0.000 0.856 208 T HN 0.833 nan 8.240 nan 0.000 0.499 209 S N 2.453 118.150 115.700 -0.005 0.000 2.454 209 S HA 0.614 5.129 4.470 0.076 0.000 0.306 209 S C -2.660 171.936 174.600 -0.007 0.000 1.100 209 S CA -1.826 56.370 58.200 -0.007 0.000 1.087 209 S CB 1.790 64.986 63.200 -0.007 0.000 1.019 209 S HN 0.220 nan 8.310 nan 0.000 0.480 210 P HA 0.280 nan 4.420 nan 0.000 0.272 210 P C -0.672 176.610 177.300 -0.030 0.000 1.240 210 P CA -0.540 62.546 63.100 -0.024 0.000 0.791 210 P CB 0.596 32.275 31.700 -0.036 0.000 0.978 211 I N 1.425 121.968 120.570 -0.045 0.000 2.312 211 I HA 0.139 4.355 4.170 0.076 0.000 0.291 211 I C 0.105 176.183 176.117 -0.064 0.000 1.031 211 I CA -0.784 60.487 61.300 -0.048 0.000 1.293 211 I CB 1.228 39.194 38.000 -0.057 0.000 1.403 211 I HN 0.047 nan 8.210 nan 0.000 0.484 212 V N 6.788 126.672 119.914 -0.051 0.000 2.435 212 V HA 0.502 4.668 4.120 0.076 0.000 0.290 212 V C -0.133 175.931 176.094 -0.051 0.000 1.030 212 V CA -0.803 61.463 62.300 -0.057 0.000 0.881 212 V CB 1.419 33.217 31.823 -0.043 0.000 0.983 212 V HN 0.567 nan 8.190 nan 0.000 0.445 213 K N 3.203 123.565 120.400 -0.063 0.000 2.637 213 K HA 0.537 4.902 4.320 0.076 0.000 0.248 213 K C -0.422 176.166 176.600 -0.019 0.000 0.971 213 K CA -0.218 56.041 56.287 -0.047 0.000 0.858 213 K CB 2.175 34.635 32.500 -0.067 0.000 1.170 213 K HN 0.897 nan 8.250 nan 0.000 0.443 214 S N 1.102 116.816 115.700 0.023 0.000 2.776 214 S HA 0.828 5.344 4.470 0.076 0.000 0.306 214 S C -0.527 174.186 174.600 0.188 0.000 1.114 214 S CA -0.749 57.502 58.200 0.086 0.000 0.973 214 S CB 1.247 64.475 63.200 0.046 0.000 1.250 214 S HN 0.553 nan 8.310 nan 0.000 0.549 215 F N 1.037 121.021 119.950 0.058 0.000 3.717 215 F HA 0.326 4.899 4.527 0.077 0.000 0.392 215 F C -2.222 173.645 175.800 0.113 0.000 1.121 215 F CA -0.869 57.169 58.000 0.063 0.000 1.511 215 F CB 0.047 39.084 39.000 0.063 0.000 2.135 215 F HN 0.520 nan 8.300 nan 0.000 0.817 216 N N 6.306 124.776 118.700 -0.383 0.000 2.521 216 N HA 0.183 4.969 4.740 0.076 0.000 0.236 216 N C 1.421 176.672 175.510 -0.432 0.000 1.067 216 N CA -0.344 52.461 53.050 -0.409 0.000 0.939 216 N CB 1.226 39.615 38.487 -0.163 0.000 1.201 216 N HN 0.884 nan 8.380 nan 0.000 0.511 217 R N 3.099 123.198 120.500 -0.668 0.000 2.323 217 R HA -0.304 4.082 4.340 0.076 0.000 0.259 217 R C 0.576 176.795 176.300 -0.134 0.000 1.104 217 R CA 2.205 58.066 56.100 -0.399 0.000 0.961 217 R CB -0.276 29.809 30.300 -0.358 0.000 0.929 217 R HN 0.597 nan 8.270 nan 0.000 0.457 218 N N 0.242 118.868 118.700 -0.124 0.000 2.471 218 N HA -0.073 4.713 4.740 0.076 0.000 0.205 218 N C -0.202 175.288 175.510 -0.034 0.000 1.251 218 N CA 0.691 53.706 53.050 -0.059 0.000 0.843 218 N CB 0.352 38.806 38.487 -0.056 0.000 1.044 218 N HN 0.590 nan 8.380 nan 0.000 0.461 219 E N -0.770 119.419 120.200 -0.018 0.000 2.541 219 E HA 0.182 4.577 4.350 0.076 0.000 0.219 219 E C 0.170 176.794 176.600 0.042 0.000 0.922 219 E CA -0.385 56.023 56.400 0.014 0.000 1.095 219 E CB 0.393 30.100 29.700 0.011 0.000 1.112 219 E HN 0.210 nan 8.360 nan 0.000 0.516 220 C N 0.000 119.342 119.300 0.070 0.000 2.653 220 C HA 0.000 4.505 4.460 0.076 0.000 0.325 220 C CA 0.000 59.069 59.018 0.086 0.000 1.963 220 C CB 0.000 27.824 27.740 0.140 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568