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 1bbd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTTGEKVT MTcKSSQSLL NSRTQKNYLT WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLS ISGVQAEDLA VYYcQNNYNY DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNE 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 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.033 54.000 0.055 0.000 0.868 1 D CB 0.000 40.829 40.800 0.049 0.000 0.688 2 I N 0.985 121.589 120.570 0.057 0.000 2.696 2 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 2 I C 0.094 176.235 176.117 0.041 0.000 1.129 2 I CA -0.436 60.893 61.300 0.048 0.000 1.410 2 I CB 0.890 38.922 38.000 0.052 0.000 1.399 2 I HN 0.074 nan 8.210 nan 0.000 0.579 3 V N 6.651 126.588 119.914 0.039 0.000 2.304 3 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 3 V C 0.286 176.406 176.094 0.044 0.000 1.018 3 V CA -0.666 61.660 62.300 0.043 0.000 0.814 3 V CB 1.126 32.974 31.823 0.043 0.000 1.021 3 V HN 0.555 nan 8.190 nan 0.000 0.440 4 M N 3.243 122.870 119.600 0.044 0.000 2.217 4 M HA 0.366 4.846 4.480 -0.000 0.000 0.354 4 M C 0.141 176.478 176.300 0.062 0.000 1.225 4 M CA 0.516 55.840 55.300 0.040 0.000 1.137 4 M CB 0.681 33.293 32.600 0.020 0.000 1.576 4 M HN 0.462 nan 8.290 nan 0.000 0.461 5 T N 3.685 118.280 114.554 0.067 0.000 2.937 5 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 5 T C -0.512 174.243 174.700 0.092 0.000 0.991 5 T CA -0.564 61.582 62.100 0.076 0.000 0.990 5 T CB 1.792 70.701 68.868 0.067 0.000 0.991 5 T HN 0.581 nan 8.240 nan 0.000 0.440 6 Q N 1.467 121.329 119.800 0.102 0.000 2.297 6 Q HA 0.827 5.167 4.340 -0.000 0.000 0.268 6 Q C -0.744 175.322 176.000 0.110 0.000 1.045 6 Q CA -0.843 55.038 55.803 0.131 0.000 0.861 6 Q CB 2.133 30.960 28.738 0.149 0.000 1.344 6 Q HN 0.729 nan 8.270 nan 0.000 0.452 7 S N 0.445 116.216 115.700 0.119 0.000 2.578 7 S HA 0.514 4.984 4.470 -0.000 0.000 0.285 7 S C -2.988 171.659 174.600 0.080 0.000 1.126 7 S CA -1.125 57.126 58.200 0.085 0.000 0.878 7 S CB 1.381 64.625 63.200 0.072 0.000 1.091 7 S HN 0.353 nan 8.310 nan 0.000 0.450 8 P HA 0.406 nan 4.420 nan 0.000 0.275 8 P C 0.578 177.908 177.300 0.050 0.000 1.266 8 P CA -0.415 62.713 63.100 0.046 0.000 0.793 8 P CB 0.603 32.322 31.700 0.033 0.000 1.074 9 S N -1.075 114.651 115.700 0.042 0.000 2.406 9 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 9 S C 1.024 175.645 174.600 0.035 0.000 1.020 9 S CA 1.065 59.288 58.200 0.038 0.000 0.965 9 S CB -0.319 62.901 63.200 0.034 0.000 0.798 9 S HN 0.789 nan 8.310 nan 0.000 0.488 10 S N -0.148 115.574 115.700 0.037 0.000 2.570 10 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 10 S C -1.352 173.270 174.600 0.036 0.000 1.149 10 S CA -1.058 57.167 58.200 0.040 0.000 0.837 10 S CB 1.902 65.127 63.200 0.042 0.000 1.124 10 S HN 0.326 nan 8.310 nan 0.000 0.465 11 L N 0.198 121.443 121.223 0.038 0.000 2.543 11 L HA 0.771 5.111 4.340 -0.000 0.000 0.265 11 L C -1.333 175.556 176.870 0.031 0.000 0.945 11 L CA -0.211 54.644 54.840 0.026 0.000 0.869 11 L CB 2.213 44.279 42.059 0.011 0.000 1.294 11 L HN 0.783 nan 8.230 nan 0.000 0.405 12 T N 3.673 118.247 114.554 0.032 0.000 2.744 12 T HA 0.699 5.049 4.350 -0.000 0.000 0.291 12 T C -0.227 174.487 174.700 0.022 0.000 0.957 12 T CA -0.407 61.717 62.100 0.041 0.000 1.002 12 T CB 1.495 70.401 68.868 0.063 0.000 0.919 12 T HN 0.459 nan 8.240 nan 0.000 0.468 13 V N 1.792 121.714 119.914 0.012 0.000 3.158 13 V HA 0.745 4.865 4.120 -0.000 0.000 0.311 13 V C 0.117 176.204 176.094 -0.012 0.000 1.181 13 V CA -0.806 61.489 62.300 -0.007 0.000 1.054 13 V CB 2.585 34.394 31.823 -0.023 0.000 1.085 13 V HN 0.913 nan 8.190 nan 0.000 0.446 14 T N 0.286 114.827 114.554 -0.023 0.000 2.888 14 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 14 T C -0.086 174.588 174.700 -0.042 0.000 1.017 14 T CA 0.048 62.130 62.100 -0.030 0.000 1.022 14 T CB 1.284 70.139 68.868 -0.022 0.000 1.013 14 T HN 1.082 nan 8.240 nan 0.000 0.465 15 T N 2.000 116.523 114.554 -0.052 0.000 2.933 15 T HA 0.416 4.766 4.350 -0.000 0.000 0.306 15 T C 1.432 176.102 174.700 -0.049 0.000 1.045 15 T CA 1.398 63.466 62.100 -0.054 0.000 1.143 15 T CB -0.414 68.419 68.868 -0.058 0.000 1.003 15 T HN 1.476 nan 8.240 nan 0.000 0.540 16 G N 3.438 112.205 108.800 -0.055 0.000 2.475 16 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 16 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 16 G C 0.262 175.127 174.900 -0.059 0.000 1.127 16 G CA 0.451 45.519 45.100 -0.054 0.000 0.681 16 G HN 1.050 nan 8.290 nan 0.000 0.517 17 E N 1.083 121.250 120.200 -0.055 0.000 2.682 17 E HA 0.337 4.687 4.350 -0.000 0.000 0.274 17 E C 0.435 176.989 176.600 -0.076 0.000 1.425 17 E CA 1.383 57.749 56.400 -0.056 0.000 1.263 17 E CB 0.116 29.786 29.700 -0.050 0.000 0.949 17 E HN 0.867 nan 8.360 nan 0.000 0.533 18 K N -0.833 119.520 120.400 -0.079 0.000 2.651 18 K HA 0.388 4.708 4.320 -0.000 0.000 0.259 18 K C -1.956 174.586 176.600 -0.097 0.000 1.017 18 K CA -0.590 55.636 56.287 -0.101 0.000 0.897 18 K CB 0.899 33.342 32.500 -0.095 0.000 1.262 18 K HN 0.183 nan 8.250 nan 0.000 0.460 19 V N 1.757 121.599 119.914 -0.121 0.000 2.834 19 V HA 0.704 4.824 4.120 -0.000 0.000 0.313 19 V C -0.285 175.722 176.094 -0.144 0.000 1.060 19 V CA -0.722 61.506 62.300 -0.121 0.000 0.989 19 V CB 1.919 33.661 31.823 -0.135 0.000 1.041 19 V HN 0.869 nan 8.190 nan 0.000 0.459 20 T N 4.345 118.826 114.554 -0.122 0.000 3.011 20 T HA 0.658 5.008 4.350 -0.000 0.000 0.303 20 T C -0.600 174.042 174.700 -0.097 0.000 0.997 20 T CA -0.447 61.583 62.100 -0.117 0.000 1.007 20 T CB 1.046 69.871 68.868 -0.071 0.000 1.017 20 T HN 0.697 nan 8.240 nan 0.000 0.443 21 M N 1.171 120.694 119.600 -0.129 0.000 2.644 21 M HA 0.757 5.237 4.480 -0.000 0.000 0.304 21 M C -0.530 175.835 176.300 0.107 0.000 1.215 21 M CA -0.943 54.341 55.300 -0.027 0.000 0.871 21 M CB 2.074 34.637 32.600 -0.061 0.000 1.740 21 M HN 0.232 nan 8.290 nan 0.000 0.464 22 T N 0.707 115.378 114.554 0.195 0.000 2.888 22 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 22 T C -1.509 173.397 174.700 0.344 0.000 1.017 22 T CA -0.501 61.757 62.100 0.264 0.000 1.022 22 T CB 1.534 70.490 68.868 0.147 0.000 1.013 22 T HN 0.805 nan 8.240 nan 0.000 0.465 23 c N 4.083 122.889 118.600 0.343 0.000 2.727 23 c HA 0.532 5.102 4.570 -0.000 0.000 0.369 23 c C -1.303 172.938 174.090 0.252 0.000 1.067 23 c CA -0.864 55.597 56.329 0.220 0.000 1.273 23 c CB -0.213 42.286 42.510 -0.018 0.000 1.778 23 c HN 0.921 nan 8.230 nan 0.000 0.467 24 K N 3.935 124.437 120.400 0.170 0.000 2.274 24 K HA 0.545 4.865 4.320 -0.000 0.000 0.262 24 K C -0.264 176.410 176.600 0.124 0.000 0.961 24 K CA -0.065 56.308 56.287 0.144 0.000 0.833 24 K CB 1.993 34.544 32.500 0.086 0.000 1.102 24 K HN 0.602 nan 8.250 nan 0.000 0.436 25 S N 0.865 116.656 115.700 0.151 0.000 2.585 25 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 25 S C 0.948 175.583 174.600 0.059 0.000 1.241 25 S CA -0.609 57.654 58.200 0.104 0.000 1.041 25 S CB 0.996 64.292 63.200 0.159 0.000 0.987 25 S HN 0.657 nan 8.310 nan 0.000 0.512 26 S N 2.731 118.455 115.700 0.039 0.000 2.605 26 S HA 0.242 4.712 4.470 -0.000 0.000 0.217 26 S C 0.209 174.816 174.600 0.012 0.000 0.958 26 S CA -0.241 57.975 58.200 0.027 0.000 0.919 26 S CB -0.436 62.781 63.200 0.030 0.000 0.780 26 S HN 0.836 nan 8.310 nan 0.000 0.507 27 Q N -0.131 119.667 119.800 -0.004 0.000 2.687 27 Q HA 0.419 4.759 4.340 -0.000 0.000 0.295 27 Q C -1.602 174.342 176.000 -0.094 0.000 0.920 27 Q CA -0.648 55.133 55.803 -0.037 0.000 0.766 27 Q CB 0.951 29.674 28.738 -0.025 0.000 1.467 27 Q HN 0.125 nan 8.270 nan 0.000 0.415 28 S N 0.935 116.530 115.700 -0.175 0.000 2.548 28 S HA 0.348 4.818 4.470 -0.000 0.000 0.277 28 S C 0.590 174.824 174.600 -0.611 0.000 1.315 28 S CA -0.403 57.651 58.200 -0.244 0.000 1.050 28 S CB 0.281 63.370 63.200 -0.186 0.000 0.918 28 S HN 0.554 nan 8.310 nan 0.000 0.497 29 L N 3.620 124.646 121.223 -0.328 0.000 2.616 29 L HA 0.300 4.640 4.340 -0.000 0.000 0.229 29 L C 0.225 177.136 176.870 0.067 0.000 1.110 29 L CA -0.180 54.532 54.840 -0.214 0.000 0.884 29 L CB 0.008 42.109 42.059 0.070 0.000 1.115 29 L HN 0.486 nan 8.230 nan 0.000 0.481 30 L N 1.428 122.661 121.223 0.018 0.000 2.418 30 L HA 0.095 4.435 4.340 -0.000 0.000 0.274 30 L C 0.205 177.201 176.870 0.210 0.000 1.135 30 L CA 0.563 55.472 54.840 0.114 0.000 0.870 30 L CB 0.024 42.114 42.059 0.050 0.000 1.154 30 L HN 0.082 nan 8.230 nan 0.000 0.462 31 N N 2.564 121.432 118.700 0.280 0.000 2.439 31 N HA 0.103 4.843 4.740 -0.000 0.000 0.249 31 N C 0.766 176.365 175.510 0.149 0.000 1.003 31 N CA -0.222 53.017 53.050 0.316 0.000 0.942 31 N CB 0.893 39.661 38.487 0.469 0.000 1.115 31 N HN 0.774 nan 8.380 nan 0.000 0.505 32 S N 3.134 118.909 115.700 0.126 0.000 2.353 32 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 32 S C 1.740 176.369 174.600 0.049 0.000 1.035 32 S CA 0.899 59.141 58.200 0.069 0.000 1.025 32 S CB -0.042 63.194 63.200 0.060 0.000 0.902 32 S HN 0.600 nan 8.310 nan 0.000 0.440 33 R N 0.278 120.814 120.500 0.061 0.000 2.358 33 R HA -0.199 4.141 4.340 -0.000 0.000 0.215 33 R C 2.569 178.881 176.300 0.020 0.000 1.059 33 R CA 2.444 58.568 56.100 0.041 0.000 0.817 33 R CB -1.401 28.928 30.300 0.049 0.000 0.823 33 R HN 0.585 nan 8.270 nan 0.000 0.424 34 T N -1.682 112.886 114.554 0.024 0.000 2.951 34 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 34 T C 0.861 175.517 174.700 -0.074 0.000 1.073 34 T CA 1.008 63.090 62.100 -0.031 0.000 1.134 34 T CB -0.097 68.765 68.868 -0.010 0.000 0.884 34 T HN 0.426 nan 8.240 nan 0.000 0.479 35 Q N 0.113 119.890 119.800 -0.038 0.000 2.481 35 Q HA -0.114 4.226 4.340 -0.000 0.000 0.283 35 Q C -1.148 174.776 176.000 -0.125 0.000 1.292 35 Q CA 0.520 56.291 55.803 -0.053 0.000 0.819 35 Q CB -1.346 27.364 28.738 -0.045 0.000 1.202 35 Q HN 0.334 nan 8.270 nan 0.000 0.446 36 K N 0.647 120.930 120.400 -0.196 0.000 2.259 36 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 36 K C -0.455 175.971 176.600 -0.290 0.000 0.936 36 K CA -0.770 55.277 56.287 -0.400 0.000 0.810 36 K CB 1.267 33.253 32.500 -0.857 0.000 1.143 36 K HN 0.127 nan 8.250 nan 0.000 0.427 37 N N 2.586 121.167 118.700 -0.197 0.000 2.546 37 N HA 0.141 4.881 4.740 -0.000 0.000 0.238 37 N C -0.803 174.630 175.510 -0.128 0.000 0.984 37 N CA -0.300 52.750 53.050 0.001 0.000 0.935 37 N CB 0.459 39.090 38.487 0.239 0.000 1.122 37 N HN 0.348 nan 8.380 nan 0.000 0.510 38 Y N 2.370 122.762 120.300 0.154 0.000 2.604 38 Y HA 0.089 4.639 4.550 -0.000 0.000 0.341 38 Y C 0.405 176.256 175.900 -0.082 0.000 1.249 38 Y CA 0.056 58.233 58.100 0.129 0.000 1.926 38 Y CB 0.027 38.585 38.460 0.163 0.000 1.941 38 Y HN 0.278 nan 8.280 nan 0.000 0.426 39 L N 2.454 123.578 121.223 -0.164 0.000 2.381 39 L HA 0.583 4.923 4.340 -0.000 0.000 0.274 39 L C -0.642 176.018 176.870 -0.349 0.000 0.988 39 L CA -0.153 54.421 54.840 -0.445 0.000 0.824 39 L CB 1.772 43.228 42.059 -1.004 0.000 1.263 39 L HN 0.235 nan 8.230 nan 0.000 0.410 40 T N 2.824 117.148 114.554 -0.382 0.000 2.908 40 T HA 0.515 4.865 4.350 -0.000 0.000 0.290 40 T C -1.246 173.180 174.700 -0.458 0.000 1.034 40 T CA -0.255 61.631 62.100 -0.356 0.000 1.010 40 T CB 1.409 70.058 68.868 -0.366 0.000 1.068 40 T HN 0.533 nan 8.240 nan 0.000 0.481 41 W N 1.527 122.658 121.300 -0.282 0.000 2.532 41 W HA 0.619 5.279 4.660 -0.000 0.000 0.321 41 W C -1.001 175.385 176.519 -0.220 0.000 1.037 41 W CA -0.779 56.495 57.345 -0.119 0.000 1.220 41 W CB 0.927 30.376 29.460 -0.018 0.000 1.361 41 W HN 0.606 nan 8.180 nan 0.000 0.468 42 Y N 1.306 121.833 120.300 0.379 0.000 2.528 42 Y HA 0.422 4.972 4.550 -0.000 0.000 0.335 42 Y C 0.201 176.201 175.900 0.167 0.000 1.093 42 Y CA -1.250 56.991 58.100 0.235 0.000 1.134 42 Y CB 1.803 40.404 38.460 0.235 0.000 1.253 42 Y HN 0.358 nan 8.280 nan 0.000 0.478 43 Q N 1.928 121.812 119.800 0.139 0.000 2.340 43 Q HA 0.437 4.777 4.340 -0.000 0.000 0.268 43 Q C -1.640 174.300 176.000 -0.100 0.000 1.031 43 Q CA -0.996 54.658 55.803 -0.247 0.000 0.804 43 Q CB 2.177 30.633 28.738 -0.470 0.000 1.286 43 Q HN 0.753 nan 8.270 nan 0.000 0.448 44 Q N 3.322 123.061 119.800 -0.101 0.000 2.339 44 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 44 Q C -1.293 174.668 176.000 -0.065 0.000 1.027 44 Q CA -0.544 55.250 55.803 -0.014 0.000 0.759 44 Q CB 1.524 30.311 28.738 0.082 0.000 1.244 44 Q HN 0.610 nan 8.270 nan 0.000 0.464 45 K N 3.693 124.055 120.400 -0.063 0.000 2.098 45 K HA 0.371 4.691 4.320 -0.000 0.000 0.257 45 K C -2.434 174.153 176.600 -0.022 0.000 0.999 45 K CA -1.831 54.427 56.287 -0.048 0.000 0.924 45 K CB 0.631 33.108 32.500 -0.039 0.000 1.028 45 K HN 0.428 nan 8.250 nan 0.000 0.466 46 P HA -0.136 nan 4.420 nan 0.000 0.257 46 P C 0.312 177.609 177.300 -0.004 0.000 1.162 46 P CA 1.363 64.462 63.100 -0.001 0.000 0.762 46 P CB 0.206 31.905 31.700 -0.001 0.000 0.753 47 G N 2.143 110.942 108.800 -0.001 0.000 2.166 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 47 G C -0.018 174.873 174.900 -0.015 0.000 0.986 47 G CA -0.047 45.049 45.100 -0.007 0.000 0.683 47 G HN 0.589 nan 8.290 nan 0.000 0.527 48 Q N -0.243 119.546 119.800 -0.019 0.000 2.433 48 Q HA 0.627 4.967 4.340 -0.000 0.000 0.279 48 Q C 0.012 175.992 176.000 -0.033 0.000 1.105 48 Q CA -0.392 55.397 55.803 -0.024 0.000 0.815 48 Q CB 1.880 30.606 28.738 -0.021 0.000 1.403 48 Q HN 0.377 nan 8.270 nan 0.000 0.435 49 S N 1.060 116.739 115.700 -0.035 0.000 2.603 49 S HA 0.388 4.858 4.470 -0.000 0.000 0.268 49 S C -2.303 172.272 174.600 -0.041 0.000 1.317 49 S CA -1.171 56.998 58.200 -0.051 0.000 1.012 49 S CB -0.166 63.005 63.200 -0.050 0.000 0.926 49 S HN 0.345 nan 8.310 nan 0.000 0.539 50 P HA 0.155 nan 4.420 nan 0.000 0.268 50 P C -0.552 176.783 177.300 0.059 0.000 1.208 50 P CA -0.169 62.920 63.100 -0.017 0.000 0.777 50 P CB 0.381 32.000 31.700 -0.136 0.000 0.875 51 K N 2.552 123.021 120.400 0.114 0.000 2.345 51 K HA 0.373 4.693 4.320 -0.000 0.000 0.255 51 K C -0.697 176.010 176.600 0.178 0.000 0.934 51 K CA -0.973 55.377 56.287 0.105 0.000 0.801 51 K CB 1.415 33.926 32.500 0.019 0.000 1.137 51 K HN 0.468 nan 8.250 nan 0.000 0.424 52 L N 4.399 125.713 121.223 0.151 0.000 2.426 52 L HA 0.044 4.384 4.340 -0.000 0.000 0.271 52 L C 0.122 176.954 176.870 -0.064 0.000 1.169 52 L CA -0.088 54.745 54.840 -0.013 0.000 0.836 52 L CB 0.559 42.591 42.059 -0.045 0.000 1.112 52 L HN 0.718 nan 8.230 nan 0.000 0.465 53 L N 5.109 126.260 121.223 -0.119 0.000 2.641 53 L HA 0.426 4.766 4.340 -0.000 0.000 0.207 53 L C -0.054 176.754 176.870 -0.103 0.000 1.049 53 L CA 0.607 55.374 54.840 -0.122 0.000 0.866 53 L CB 0.523 42.489 42.059 -0.155 0.000 1.264 53 L HN 0.410 nan 8.230 nan 0.000 0.483 54 I N -0.081 120.440 120.570 -0.083 0.000 2.586 54 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 54 I C -1.251 174.769 176.117 -0.160 0.000 1.147 54 I CA -0.845 60.378 61.300 -0.129 0.000 1.047 54 I CB 1.786 39.820 38.000 0.056 0.000 1.244 54 I HN 0.021 nan 8.210 nan 0.000 0.429 55 Y N 3.387 123.546 120.300 -0.235 0.000 2.458 55 Y HA 0.521 5.071 4.550 -0.000 0.000 0.322 55 Y C -0.014 175.749 175.900 -0.229 0.000 1.259 55 Y CA -1.537 56.340 58.100 -0.373 0.000 1.302 55 Y CB 0.344 38.410 38.460 -0.656 0.000 1.314 55 Y HN 0.528 nan 8.280 nan 0.000 0.509 56 W N 0.450 121.781 121.300 0.051 0.000 6.905 56 W HA -0.277 4.383 4.660 0.000 0.000 0.419 56 W C 1.075 177.544 176.519 -0.083 0.000 1.653 56 W CA 1.152 58.445 57.345 -0.088 0.000 1.131 56 W CB -2.280 27.124 29.460 -0.093 0.000 2.876 56 W HN 1.338 nan 8.180 nan 0.000 1.563 57 A N -1.922 120.949 122.820 0.084 0.000 4.625 57 A HA -0.393 3.927 4.320 -0.000 0.000 0.257 57 A C 1.592 179.282 177.584 0.176 0.000 0.700 57 A CA 3.364 55.479 52.037 0.130 0.000 1.106 57 A CB -1.778 17.353 19.000 0.217 0.000 1.082 57 A HN 1.239 nan 8.150 nan 0.000 0.700 58 S N -3.207 112.557 115.700 0.108 0.000 2.583 58 S HA 0.229 4.699 4.470 -0.000 0.000 0.264 58 S C 0.319 174.890 174.600 -0.049 0.000 1.008 58 S CA 0.476 58.710 58.200 0.056 0.000 1.435 58 S CB 0.028 63.272 63.200 0.072 0.000 1.236 58 S HN 0.744 nan 8.310 nan 0.000 0.669 59 T N 3.509 117.978 114.554 -0.141 0.000 2.918 59 T HA 0.347 4.697 4.350 -0.000 0.000 0.302 59 T C 0.038 174.451 174.700 -0.480 0.000 1.045 59 T CA 0.101 62.009 62.100 -0.319 0.000 1.114 59 T CB 0.570 69.144 68.868 -0.489 0.000 0.965 59 T HN 0.166 nan 8.240 nan 0.000 0.540 60 R N 1.840 122.135 120.500 -0.340 0.000 2.445 60 R HA 0.278 4.618 4.340 -0.000 0.000 0.308 60 R C 0.383 176.538 176.300 -0.242 0.000 0.961 60 R CA -0.703 55.252 56.100 -0.242 0.000 0.862 60 R CB 1.439 31.689 30.300 -0.083 0.000 1.144 60 R HN 0.790 nan 8.270 nan 0.000 0.447 61 E N 1.528 121.630 120.200 -0.163 0.000 2.369 61 E HA 0.097 4.447 4.350 -0.000 0.000 0.255 61 E C -0.460 176.152 176.600 0.020 0.000 1.172 61 E CA -0.666 55.745 56.400 0.019 0.000 0.932 61 E CB 0.604 30.407 29.700 0.173 0.000 1.040 61 E HN 0.227 nan 8.360 nan 0.000 0.454 62 S N 0.564 116.294 115.700 0.051 0.000 2.931 62 S HA 0.161 4.631 4.470 -0.000 0.000 0.342 62 S C 1.224 175.840 174.600 0.027 0.000 1.220 62 S CA 1.052 59.273 58.200 0.036 0.000 1.045 62 S CB -0.995 62.228 63.200 0.038 0.000 0.758 62 S HN 1.019 nan 8.310 nan 0.000 0.508 63 G N 3.233 112.048 108.800 0.026 0.000 2.347 63 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.247 63 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.247 63 G C 0.290 175.213 174.900 0.038 0.000 1.037 63 G CA 0.055 45.172 45.100 0.029 0.000 0.622 63 G HN 1.089 nan 8.290 nan 0.000 0.521 64 V N 3.700 123.632 119.914 0.030 0.000 2.644 64 V HA 0.264 4.384 4.120 -0.000 0.000 0.305 64 V C -0.778 175.382 176.094 0.109 0.000 1.053 64 V CA -0.115 62.214 62.300 0.049 0.000 1.186 64 V CB 0.656 32.484 31.823 0.009 0.000 0.895 64 V HN 0.294 nan 8.190 nan 0.000 0.490 65 P HA 0.116 nan 4.420 nan 0.000 0.271 65 P C -0.137 177.264 177.300 0.169 0.000 1.244 65 P CA -0.233 62.968 63.100 0.168 0.000 0.793 65 P CB 0.361 32.176 31.700 0.192 0.000 0.984 66 D N -0.833 119.598 120.400 0.052 0.000 2.491 66 D HA 0.013 4.653 4.640 -0.000 0.000 0.228 66 D C 0.870 177.120 176.300 -0.082 0.000 1.183 66 D CA -0.125 53.881 54.000 0.010 0.000 0.827 66 D CB -0.432 40.365 40.800 -0.005 0.000 0.989 66 D HN 0.324 nan 8.370 nan 0.000 0.494 67 R N -0.830 119.546 120.500 -0.207 0.000 2.246 67 R HA 0.182 4.522 4.340 -0.000 0.000 0.199 67 R C -0.106 175.892 176.300 -0.503 0.000 0.984 67 R CA -0.041 55.829 56.100 -0.382 0.000 1.015 67 R CB -0.359 29.653 30.300 -0.480 0.000 0.930 67 R HN -0.017 nan 8.270 nan 0.000 0.475 68 F N 1.401 121.302 119.950 -0.081 0.000 2.399 68 F HA 0.380 4.907 4.527 -0.000 0.000 0.342 68 F C 0.373 176.103 175.800 -0.116 0.000 1.106 68 F CA 0.031 57.961 58.000 -0.118 0.000 1.196 68 F CB 1.739 40.690 39.000 -0.081 0.000 1.163 68 F HN -0.202 nan 8.300 nan 0.000 0.547 69 T N 1.394 115.951 114.554 0.005 0.000 3.295 69 T HA 0.567 4.917 4.350 -0.000 0.000 0.331 69 T C -0.615 174.058 174.700 -0.045 0.000 1.142 69 T CA -0.914 61.172 62.100 -0.024 0.000 1.078 69 T CB 1.408 70.246 68.868 -0.049 0.000 1.150 69 T HN 0.880 nan 8.240 nan 0.000 0.465 70 G N 2.031 110.839 108.800 0.012 0.000 2.644 70 G HA2 0.601 4.561 3.960 -0.000 0.000 0.300 70 G HA3 0.601 4.561 3.960 -0.000 0.000 0.300 70 G C -0.166 174.819 174.900 0.142 0.000 1.395 70 G CA -0.470 44.679 45.100 0.083 0.000 0.964 70 G HN 0.806 nan 8.290 nan 0.000 0.511 71 S N 1.244 117.034 115.700 0.151 0.000 2.786 71 S HA 0.976 5.446 4.470 -0.000 0.000 0.307 71 S C 0.349 175.085 174.600 0.226 0.000 1.121 71 S CA -0.109 58.175 58.200 0.140 0.000 0.975 71 S CB 1.858 65.097 63.200 0.065 0.000 1.220 71 S HN 2.436 nan 8.310 nan 0.000 0.550 72 G N -0.522 108.348 108.800 0.117 0.000 2.539 72 G HA2 0.384 4.344 3.960 -0.000 0.000 0.686 72 G HA3 0.384 4.344 3.960 -0.000 0.000 0.686 72 G C -0.549 174.294 174.900 -0.096 0.000 1.258 72 G CA -0.180 44.888 45.100 -0.055 0.000 0.846 72 G HN 1.916 nan 8.290 nan 0.000 0.647 73 S N -0.341 115.108 115.700 -0.419 0.000 2.596 73 S HA 0.961 5.431 4.470 -0.000 0.000 0.270 73 S C 1.130 175.486 174.600 -0.406 0.000 1.155 73 S CA 1.133 59.200 58.200 -0.222 0.000 0.827 73 S CB 1.186 64.338 63.200 -0.081 0.000 1.130 73 S HN 3.092 nan 8.310 nan 0.000 0.467 74 G N 2.012 110.739 108.800 -0.121 0.000 2.557 74 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.292 74 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.292 74 G C 0.783 175.614 174.900 -0.115 0.000 1.162 74 G CA 1.427 46.457 45.100 -0.116 0.000 0.964 74 G HN 2.113 nan 8.290 nan 0.000 0.541 75 T N -1.888 112.549 114.554 -0.195 0.000 3.040 75 T HA 0.470 4.820 4.350 -0.000 0.000 0.266 75 T C -0.156 174.452 174.700 -0.153 0.000 1.005 75 T CA 0.973 63.029 62.100 -0.073 0.000 0.906 75 T CB 0.501 69.353 68.868 -0.028 0.000 1.082 75 T HN 0.567 nan 8.240 nan 0.000 0.531 76 D N 0.961 121.082 120.400 -0.465 0.000 2.696 76 D HA 0.503 5.143 4.640 -0.000 0.000 0.251 76 D C -1.349 174.556 176.300 -0.657 0.000 1.188 76 D CA -0.323 53.487 54.000 -0.318 0.000 0.876 76 D CB 1.714 42.423 40.800 -0.153 0.000 1.334 76 D HN 0.178 nan 8.370 nan 0.000 0.540 77 F N 0.498 120.507 119.950 0.099 0.000 2.577 77 F HA 0.551 5.078 4.527 -0.000 0.000 0.318 77 F C 0.692 176.659 175.800 0.279 0.000 1.065 77 F CA -0.635 57.474 58.000 0.182 0.000 0.929 77 F CB 2.411 41.517 39.000 0.177 0.000 1.237 77 F HN 0.110 nan 8.300 nan 0.000 0.468 78 T N 0.297 115.139 114.554 0.480 0.000 2.900 78 T HA 0.751 5.101 4.350 -0.000 0.000 0.303 78 T C -1.741 173.010 174.700 0.085 0.000 1.142 78 T CA -0.756 61.521 62.100 0.295 0.000 1.007 78 T CB 1.817 70.749 68.868 0.106 0.000 1.156 78 T HN 0.694 nan 8.240 nan 0.000 0.490 79 L N 1.351 122.367 121.223 -0.344 0.000 2.354 79 L HA 0.913 5.253 4.340 -0.000 0.000 0.269 79 L C -0.980 175.654 176.870 -0.393 0.000 1.005 79 L CA -0.096 54.334 54.840 -0.683 0.000 0.819 79 L CB 2.358 43.427 42.059 -1.650 0.000 1.311 79 L HN 0.977 nan 8.230 nan 0.000 0.423 80 S N 4.225 119.750 115.700 -0.292 0.000 2.540 80 S HA 0.766 5.236 4.470 -0.000 0.000 0.275 80 S C -0.914 173.540 174.600 -0.243 0.000 1.123 80 S CA -0.523 57.540 58.200 -0.228 0.000 0.907 80 S CB 1.495 64.600 63.200 -0.158 0.000 1.081 80 S HN 0.522 nan 8.310 nan 0.000 0.476 81 I N 1.918 122.324 120.570 -0.274 0.000 2.608 81 I HA 0.569 4.739 4.170 -0.000 0.000 0.295 81 I C -0.338 175.615 176.117 -0.274 0.000 1.049 81 I CA -0.684 60.385 61.300 -0.384 0.000 1.063 81 I CB 2.359 40.108 38.000 -0.419 0.000 1.248 81 I HN 0.698 nan 8.210 nan 0.000 0.424 82 S N 2.896 118.428 115.700 -0.281 0.000 2.640 82 S HA 0.705 5.175 4.470 -0.000 0.000 0.320 82 S C 0.188 174.684 174.600 -0.172 0.000 1.097 82 S CA -0.306 57.783 58.200 -0.185 0.000 1.092 82 S CB 1.269 64.374 63.200 -0.159 0.000 0.988 82 S HN 1.389 nan 8.310 nan 0.000 0.470 83 G N 1.962 110.681 108.800 -0.136 0.000 2.417 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.291 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.291 83 G C -0.056 174.764 174.900 -0.132 0.000 1.094 83 G CA -0.272 44.760 45.100 -0.113 0.000 1.146 83 G HN 1.233 nan 8.290 nan 0.000 0.519 84 V N 0.825 120.662 119.914 -0.127 0.000 2.928 84 V HA 0.253 4.373 4.120 -0.000 0.000 0.307 84 V C 0.892 176.942 176.094 -0.073 0.000 1.105 84 V CA 0.800 63.033 62.300 -0.111 0.000 1.223 84 V CB 1.050 32.824 31.823 -0.082 0.000 0.930 84 V HN 0.708 nan 8.190 nan 0.000 0.499 85 Q N 3.683 123.458 119.800 -0.042 0.000 2.433 85 Q HA 0.577 4.917 4.340 -0.000 0.000 0.279 85 Q C 0.946 176.941 176.000 -0.008 0.000 1.105 85 Q CA -0.262 55.525 55.803 -0.028 0.000 0.815 85 Q CB 1.865 30.588 28.738 -0.025 0.000 1.403 85 Q HN 0.723 nan 8.270 nan 0.000 0.435 86 A N 1.626 124.431 122.820 -0.025 0.000 1.909 86 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 86 A C 1.601 179.178 177.584 -0.012 0.000 1.223 86 A CA 2.560 54.575 52.037 -0.036 0.000 0.658 86 A CB -0.907 18.065 19.000 -0.047 0.000 0.831 86 A HN 0.872 nan 8.150 nan 0.000 0.462 87 E N -0.719 119.485 120.200 0.007 0.000 2.505 87 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 87 E C -0.257 176.391 176.600 0.080 0.000 1.111 87 E CA 0.778 57.196 56.400 0.031 0.000 0.887 87 E CB -0.172 29.550 29.700 0.035 0.000 0.913 87 E HN 0.482 nan 8.360 nan 0.000 0.517 88 D N 0.938 121.402 120.400 0.108 0.000 2.402 88 D HA 0.088 4.728 4.640 -0.000 0.000 0.216 88 D C -0.179 176.251 176.300 0.217 0.000 1.128 88 D CA -0.260 53.875 54.000 0.224 0.000 0.833 88 D CB 0.319 41.259 40.800 0.233 0.000 0.971 88 D HN 0.216 nan 8.370 nan 0.000 0.503 89 L N 1.020 122.306 121.223 0.107 0.000 2.361 89 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 89 L C -0.258 176.647 176.870 0.057 0.000 1.113 89 L CA 0.242 55.131 54.840 0.082 0.000 0.849 89 L CB 0.308 42.373 42.059 0.010 0.000 1.155 89 L HN 0.015 nan 8.230 nan 0.000 0.452 90 A N 3.498 126.362 122.820 0.073 0.000 2.361 90 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 90 A C -1.633 175.912 177.584 -0.065 0.000 1.036 90 A CA -0.350 51.653 52.037 -0.056 0.000 0.589 90 A CB 0.278 19.129 19.000 -0.249 0.000 1.418 90 A HN 0.522 nan 8.150 nan 0.000 0.539 91 V N 0.516 120.342 119.914 -0.148 0.000 2.435 91 V HA 0.541 4.661 4.120 -0.000 0.000 0.290 91 V C -1.200 174.719 176.094 -0.292 0.000 1.030 91 V CA -0.239 61.971 62.300 -0.150 0.000 0.881 91 V CB 0.983 32.727 31.823 -0.132 0.000 0.983 91 V HN 0.663 nan 8.190 nan 0.000 0.445 92 Y N 3.840 124.072 120.300 -0.114 0.000 2.331 92 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 92 Y C -0.346 175.537 175.900 -0.029 0.000 0.992 92 Y CA -0.369 57.769 58.100 0.063 0.000 1.121 92 Y CB 1.339 39.861 38.460 0.105 0.000 1.184 92 Y HN 0.535 nan 8.280 nan 0.000 0.469 93 Y N 1.710 122.284 120.300 0.457 0.000 2.549 93 Y HA 0.631 5.181 4.550 -0.000 0.000 0.339 93 Y C 0.039 176.163 175.900 0.373 0.000 1.053 93 Y CA -1.214 57.124 58.100 0.396 0.000 1.105 93 Y CB 1.664 40.345 38.460 0.368 0.000 1.258 93 Y HN 0.705 nan 8.280 nan 0.000 0.478 94 c N 1.179 119.938 118.600 0.264 0.000 2.712 94 c HA 0.846 5.416 4.570 -0.000 0.000 0.308 94 c C -1.055 172.975 174.090 -0.100 0.000 1.201 94 c CA -0.548 55.577 56.329 -0.340 0.000 1.554 94 c CB 1.386 43.297 42.510 -0.997 0.000 2.117 94 c HN 0.945 nan 8.230 nan 0.000 0.480 95 Q N 1.869 121.530 119.800 -0.232 0.000 2.456 95 Q HA 0.443 4.783 4.340 -0.000 0.000 0.284 95 Q C -1.376 174.448 176.000 -0.292 0.000 1.061 95 Q CA -0.380 55.254 55.803 -0.283 0.000 0.799 95 Q CB 2.017 30.492 28.738 -0.439 0.000 1.445 95 Q HN 0.928 nan 8.270 nan 0.000 0.411 96 N N 1.570 120.125 118.700 -0.242 0.000 2.419 96 N HA 0.171 4.911 4.740 -0.000 0.000 0.264 96 N C -0.935 174.476 175.510 -0.164 0.000 1.031 96 N CA 0.246 53.203 53.050 -0.154 0.000 0.951 96 N CB 0.755 39.196 38.487 -0.078 0.000 1.101 96 N HN 0.634 nan 8.380 nan 0.000 0.488 97 N N 1.879 120.533 118.700 -0.077 0.000 2.184 97 N HA 0.069 4.809 4.740 -0.000 0.000 0.206 97 N C 0.083 175.521 175.510 -0.121 0.000 1.151 97 N CA -0.311 52.687 53.050 -0.086 0.000 0.878 97 N CB 0.186 38.693 38.487 0.034 0.000 1.014 97 N HN 0.539 nan 8.380 nan 0.000 0.512 98 Y N 0.991 121.222 120.300 -0.115 0.000 2.232 98 Y HA 0.102 4.652 4.550 -0.000 0.000 0.256 98 Y C 0.590 176.345 175.900 -0.241 0.000 1.061 98 Y CA 1.256 59.275 58.100 -0.136 0.000 1.059 98 Y CB -0.064 38.402 38.460 0.010 0.000 1.011 98 Y HN -0.052 nan 8.280 nan 0.000 0.472 99 N N -1.121 117.458 118.700 -0.201 0.000 2.404 99 N HA 0.149 4.889 4.740 -0.000 0.000 0.297 99 N C -1.804 173.594 175.510 -0.187 0.000 1.163 99 N CA -0.501 52.414 53.050 -0.225 0.000 0.864 99 N CB 0.706 39.223 38.487 0.050 0.000 1.247 99 N HN 0.156 nan 8.380 nan 0.000 0.510 100 Y N 1.067 121.325 120.300 -0.071 0.000 2.346 100 Y HA 0.227 4.777 4.550 -0.000 0.000 0.330 100 Y C -1.109 174.783 175.900 -0.014 0.000 1.178 100 Y CA -0.897 57.176 58.100 -0.046 0.000 1.331 100 Y CB 0.148 38.576 38.460 -0.053 0.000 1.253 100 Y HN 0.324 nan 8.280 nan 0.000 0.529 101 P HA 0.133 nan 4.420 nan 0.000 0.274 101 P C -0.976 176.323 177.300 -0.001 0.000 1.231 101 P CA -0.327 62.855 63.100 0.138 0.000 0.790 101 P CB 1.038 32.797 31.700 0.099 0.000 0.951 102 L N 2.421 123.597 121.223 -0.078 0.000 2.448 102 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 102 L C 1.291 178.068 176.870 -0.154 0.000 1.201 102 L CA -0.339 54.386 54.840 -0.191 0.000 1.036 102 L CB -0.819 41.072 42.059 -0.281 0.000 1.325 102 L HN 0.468 nan 8.230 nan 0.000 0.441 103 T N -1.173 113.328 114.554 -0.089 0.000 2.907 103 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 103 T C -0.240 174.442 174.700 -0.030 0.000 1.017 103 T CA -0.399 61.699 62.100 -0.003 0.000 1.118 103 T CB 0.623 69.513 68.868 0.037 0.000 0.948 103 T HN 0.068 nan 8.240 nan 0.000 0.531 104 F N 1.256 121.204 119.950 -0.004 0.000 2.422 104 F HA 0.603 5.130 4.527 0.000 0.000 0.333 104 F C 1.346 177.188 175.800 0.069 0.000 1.095 104 F CA -0.595 57.419 58.000 0.023 0.000 1.038 104 F CB 1.062 40.046 39.000 -0.027 0.000 1.156 104 F HN 0.978 nan 8.300 nan 0.000 0.483 105 G N 0.543 109.510 108.800 0.278 0.000 2.683 105 G HA2 0.365 4.325 3.960 -0.000 0.000 0.260 105 G HA3 0.365 4.325 3.960 -0.000 0.000 0.260 105 G C 0.535 175.609 174.900 0.289 0.000 1.238 105 G CA -0.065 45.156 45.100 0.202 0.000 0.934 105 G HN 0.873 nan 8.290 nan 0.000 0.534 106 A N -1.207 121.735 122.820 0.203 0.000 2.275 106 A HA 0.600 4.920 4.320 -0.000 0.000 0.212 106 A C 1.258 178.915 177.584 0.123 0.000 1.201 106 A CA 1.210 53.365 52.037 0.197 0.000 0.843 106 A CB -0.707 18.369 19.000 0.128 0.000 0.873 106 A HN 2.491 nan 8.150 nan 0.000 0.492 107 G N -2.251 106.529 108.800 -0.032 0.000 2.539 107 G HA2 0.218 4.178 3.960 -0.000 0.000 0.686 107 G HA3 0.218 4.178 3.960 -0.000 0.000 0.686 107 G C -0.612 174.238 174.900 -0.083 0.000 1.258 107 G CA -0.361 44.529 45.100 -0.350 0.000 0.846 107 G HN 0.608 nan 8.290 nan 0.000 0.647 108 T N 0.948 115.469 114.554 -0.055 0.000 3.008 108 T HA 0.473 4.823 4.350 -0.000 0.000 0.328 108 T C 0.020 174.761 174.700 0.069 0.000 1.020 108 T CA -0.548 61.580 62.100 0.048 0.000 1.043 108 T CB 1.309 70.241 68.868 0.107 0.000 1.010 108 T HN 0.792 nan 8.240 nan 0.000 0.466 109 K N 3.216 123.643 120.400 0.045 0.000 2.297 109 K HA 0.501 4.821 4.320 -0.000 0.000 0.286 109 K C -0.689 175.966 176.600 0.093 0.000 1.053 109 K CA -0.613 55.712 56.287 0.062 0.000 0.940 109 K CB 0.401 32.926 32.500 0.042 0.000 1.019 109 K HN 0.396 nan 8.250 nan 0.000 0.475 110 L N 5.286 126.587 121.223 0.130 0.000 2.313 110 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 110 L C -0.951 175.972 176.870 0.088 0.000 1.028 110 L CA 0.032 54.942 54.840 0.117 0.000 0.871 110 L CB 0.648 42.822 42.059 0.192 0.000 1.242 110 L HN 0.734 nan 8.230 nan 0.000 0.434 111 E N 4.872 125.113 120.200 0.069 0.000 2.248 111 E HA 0.412 4.762 4.350 -0.000 0.000 0.272 111 E C -0.991 175.636 176.600 0.045 0.000 1.008 111 E CA -0.902 55.538 56.400 0.066 0.000 0.856 111 E CB 2.179 31.940 29.700 0.101 0.000 1.120 111 E HN 0.393 nan 8.360 nan 0.000 0.397 112 L N 1.471 122.703 121.223 0.014 0.000 2.330 112 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 112 L C 0.083 176.933 176.870 -0.034 0.000 1.013 112 L CA -0.778 54.044 54.840 -0.031 0.000 0.816 112 L CB 1.804 43.811 42.059 -0.086 0.000 1.287 112 L HN 0.499 nan 8.230 nan 0.000 0.435 113 K N 3.117 123.490 120.400 -0.045 0.000 2.156 113 K HA 0.705 5.025 4.320 -0.000 0.000 0.254 113 K C -0.864 175.631 176.600 -0.174 0.000 0.950 113 K CA -0.450 55.830 56.287 -0.011 0.000 0.849 113 K CB 2.374 34.922 32.500 0.080 0.000 1.100 113 K HN 0.840 nan 8.250 nan 0.000 0.434 114 R N 0.833 121.179 120.500 -0.258 0.000 2.756 114 R HA 0.472 4.812 4.340 -0.000 0.000 0.273 114 R C -1.568 174.749 176.300 0.028 0.000 1.030 114 R CA -0.807 55.149 56.100 -0.240 0.000 0.887 114 R CB 0.390 30.407 30.300 -0.471 0.000 1.274 114 R HN 0.537 nan 8.270 nan 0.000 0.461 115 A N 1.614 124.457 122.820 0.039 0.000 2.540 115 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 115 A C -0.480 177.265 177.584 0.268 0.000 1.061 115 A CA 0.184 52.299 52.037 0.130 0.000 0.758 115 A CB -0.210 18.836 19.000 0.077 0.000 0.991 115 A HN 0.627 nan 8.150 nan 0.000 0.502 116 D N 0.399 120.964 120.400 0.274 0.000 2.419 116 D HA 0.454 5.094 4.640 -0.000 0.000 0.236 116 D C 0.258 176.724 176.300 0.278 0.000 1.165 116 D CA 1.753 55.929 54.000 0.292 0.000 0.882 116 D CB 0.840 41.727 40.800 0.145 0.000 1.201 116 D HN 0.882 nan 8.370 nan 0.000 0.443 117 A N 0.238 123.276 122.820 0.363 0.000 2.594 117 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 117 A C -1.088 176.747 177.584 0.419 0.000 1.061 117 A CA -0.509 51.715 52.037 0.311 0.000 0.689 117 A CB 1.285 20.433 19.000 0.247 0.000 1.280 117 A HN 0.537 nan 8.150 nan 0.000 0.406 118 A N 2.623 125.620 122.820 0.295 0.000 2.304 118 A HA 0.853 5.173 4.320 -0.000 0.000 0.301 118 A C -2.407 175.268 177.584 0.152 0.000 1.132 118 A CA -1.623 50.572 52.037 0.264 0.000 0.819 118 A CB -0.221 18.903 19.000 0.206 0.000 1.094 118 A HN 0.563 nan 8.150 nan 0.000 0.492 119 P HA 0.218 nan 4.420 nan 0.000 0.271 119 P C -0.334 176.992 177.300 0.042 0.000 1.238 119 P CA 0.186 63.293 63.100 0.012 0.000 0.794 119 P CB 0.343 31.886 31.700 -0.262 0.000 0.959 120 T N 0.256 114.848 114.554 0.063 0.000 2.812 120 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 120 T C -0.438 174.286 174.700 0.040 0.000 0.990 120 T CA -0.412 61.718 62.100 0.050 0.000 0.960 120 T CB 0.889 69.799 68.868 0.069 0.000 0.948 120 T HN 0.034 nan 8.240 nan 0.000 0.438 121 V N 3.069 122.984 119.914 0.001 0.000 2.628 121 V HA 0.892 5.012 4.120 -0.000 0.000 0.306 121 V C -0.102 175.965 176.094 -0.046 0.000 1.045 121 V CA -0.769 61.514 62.300 -0.029 0.000 0.905 121 V CB 1.930 33.699 31.823 -0.091 0.000 0.997 121 V HN 1.073 nan 8.190 nan 0.000 0.436 122 S N 3.943 119.601 115.700 -0.069 0.000 2.556 122 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 122 S C -1.187 173.160 174.600 -0.421 0.000 1.135 122 S CA -0.676 57.382 58.200 -0.237 0.000 0.858 122 S CB 2.096 65.215 63.200 -0.136 0.000 1.114 122 S HN 0.852 nan 8.310 nan 0.000 0.468 123 I N 1.196 121.374 120.570 -0.653 0.000 2.647 123 I HA 0.770 4.940 4.170 -0.000 0.000 0.295 123 I C -2.132 173.590 176.117 -0.659 0.000 1.078 123 I CA -1.246 59.785 61.300 -0.448 0.000 1.048 123 I CB 1.565 39.514 38.000 -0.086 0.000 1.239 123 I HN 0.762 nan 8.210 nan 0.000 0.421 124 F N 6.993 126.841 119.950 -0.170 0.000 2.518 124 F HA 0.582 5.109 4.527 -0.000 0.000 0.323 124 F C -2.208 173.312 175.800 -0.466 0.000 1.129 124 F CA -2.180 55.643 58.000 -0.294 0.000 0.920 124 F CB 1.249 40.133 39.000 -0.193 0.000 1.160 124 F HN 0.234 nan 8.300 nan 0.000 0.440 125 P HA 0.142 nan 4.420 nan 0.000 0.271 125 P C -2.428 174.686 177.300 -0.310 0.000 1.244 125 P CA -0.901 61.776 63.100 -0.705 0.000 0.793 125 P CB -0.057 31.305 31.700 -0.562 0.000 0.984 126 P HA 0.020 nan 4.420 nan 0.000 0.278 126 P C -0.181 176.993 177.300 -0.211 0.000 1.268 126 P CA 0.272 63.146 63.100 -0.377 0.000 0.813 126 P CB 0.081 31.380 31.700 -0.668 0.000 1.180 127 S N -2.979 112.624 115.700 -0.162 0.000 2.549 127 S HA 0.374 4.844 4.470 -0.000 0.000 0.280 127 S C 0.877 175.436 174.600 -0.069 0.000 1.109 127 S CA -0.398 57.745 58.200 -0.094 0.000 0.905 127 S CB 1.246 64.394 63.200 -0.087 0.000 1.081 127 S HN 0.219 nan 8.310 nan 0.000 0.477 128 S N 2.024 117.701 115.700 -0.038 0.000 2.359 128 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 128 S C 2.001 176.584 174.600 -0.029 0.000 1.038 128 S CA 1.688 59.876 58.200 -0.021 0.000 1.051 128 S CB -0.711 62.485 63.200 -0.007 0.000 0.944 128 S HN 0.936 nan 8.310 nan 0.000 0.433 129 E N 2.014 122.194 120.200 -0.033 0.000 2.147 129 E HA -0.290 4.059 4.350 -0.000 0.000 0.199 129 E C 2.000 178.576 176.600 -0.040 0.000 1.005 129 E CA 1.481 57.862 56.400 -0.032 0.000 0.810 129 E CB -0.669 29.013 29.700 -0.030 0.000 0.736 129 E HN 0.723 nan 8.360 nan 0.000 0.460 130 Q N 0.468 120.233 119.800 -0.058 0.000 2.083 130 Q HA -0.013 4.327 4.340 -0.000 0.000 0.198 130 Q C 2.594 178.557 176.000 -0.062 0.000 0.969 130 Q CA 0.662 56.424 55.803 -0.068 0.000 0.838 130 Q CB 0.013 28.692 28.738 -0.099 0.000 0.900 130 Q HN 0.318 nan 8.270 nan 0.000 0.436 131 L N 0.087 121.273 121.223 -0.062 0.000 2.042 131 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 131 L C 2.484 179.345 176.870 -0.014 0.000 1.076 131 L CA 1.563 56.381 54.840 -0.037 0.000 0.749 131 L CB -0.754 41.296 42.059 -0.016 0.000 0.893 131 L HN 0.301 nan 8.230 nan 0.000 0.432 132 T N -0.571 113.975 114.554 -0.013 0.000 2.624 132 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 132 T C 2.035 176.729 174.700 -0.009 0.000 1.041 132 T CA 2.032 64.128 62.100 -0.007 0.000 1.159 132 T CB -0.349 68.513 68.868 -0.010 0.000 0.863 132 T HN 0.569 nan 8.240 nan 0.000 0.434 133 S N 0.722 116.411 115.700 -0.018 0.000 2.465 133 S HA 0.084 4.554 4.470 -0.000 0.000 0.241 133 S C 1.603 176.193 174.600 -0.016 0.000 1.000 133 S CA 1.186 59.375 58.200 -0.019 0.000 0.964 133 S CB -0.915 62.268 63.200 -0.029 0.000 0.763 133 S HN 1.017 nan 8.310 nan 0.000 0.512 134 G N -0.168 108.624 108.800 -0.015 0.000 2.289 134 G HA2 0.121 4.081 3.960 -0.000 0.000 0.280 134 G HA3 0.121 4.081 3.960 -0.000 0.000 0.280 134 G C 0.179 175.070 174.900 -0.015 0.000 1.089 134 G CA -0.017 45.079 45.100 -0.007 0.000 0.939 134 G HN 1.332 nan 8.290 nan 0.000 0.499 135 G N -1.460 107.317 108.800 -0.037 0.000 2.660 135 G HA2 1.026 4.986 3.960 -0.000 0.000 0.294 135 G HA3 1.026 4.986 3.960 -0.000 0.000 0.294 135 G C -0.623 174.212 174.900 -0.110 0.000 1.369 135 G CA -0.000 45.065 45.100 -0.057 0.000 0.912 135 G HN 1.796 nan 8.290 nan 0.000 0.479 136 A N 0.344 123.076 122.820 -0.148 0.000 2.402 136 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 136 A C -0.569 176.847 177.584 -0.281 0.000 1.051 136 A CA -0.489 51.376 52.037 -0.287 0.000 0.716 136 A CB 1.743 20.527 19.000 -0.359 0.000 1.223 136 A HN 0.889 nan 8.150 nan 0.000 0.425 137 S N 0.962 116.482 115.700 -0.300 0.000 2.552 137 S HA 0.590 5.060 4.470 -0.000 0.000 0.314 137 S C -0.539 173.898 174.600 -0.273 0.000 1.099 137 S CA -0.410 57.638 58.200 -0.254 0.000 1.070 137 S CB 1.369 64.462 63.200 -0.177 0.000 0.998 137 S HN 0.759 nan 8.310 nan 0.000 0.474 138 V N 4.099 123.836 119.914 -0.294 0.000 2.370 138 V HA 0.553 4.673 4.120 -0.000 0.000 0.283 138 V C -0.141 175.947 176.094 -0.010 0.000 1.023 138 V CA -0.696 61.510 62.300 -0.158 0.000 0.857 138 V CB 1.369 33.095 31.823 -0.162 0.000 0.985 138 V HN 0.595 nan 8.190 nan 0.000 0.443 139 V N 3.884 123.867 119.914 0.115 0.000 2.581 139 V HA 0.518 4.638 4.120 -0.000 0.000 0.303 139 V C -0.254 175.930 176.094 0.150 0.000 1.041 139 V CA -0.405 61.943 62.300 0.079 0.000 0.907 139 V CB 1.925 33.642 31.823 -0.176 0.000 0.994 139 V HN 1.049 nan 8.190 nan 0.000 0.442 140 c N 5.939 124.566 118.600 0.045 0.000 2.482 140 c HA 0.758 5.328 4.570 -0.000 0.000 0.317 140 c C -1.152 172.819 174.090 -0.198 0.000 1.197 140 c CA -0.680 55.575 56.329 -0.124 0.000 1.432 140 c CB 0.243 42.604 42.510 -0.249 0.000 2.062 140 c HN 0.666 nan 8.230 nan 0.000 0.471 141 F N 5.711 125.731 119.950 0.117 0.000 2.444 141 F HA 0.650 5.177 4.527 -0.000 0.000 0.342 141 F C -0.127 175.686 175.800 0.021 0.000 1.121 141 F CA -1.000 57.054 58.000 0.090 0.000 0.997 141 F CB 1.469 40.565 39.000 0.160 0.000 1.130 141 F HN 0.268 nan 8.300 nan 0.000 0.454 142 L N 4.434 125.769 121.223 0.188 0.000 2.335 142 L HA 0.382 4.722 4.340 -0.000 0.000 0.268 142 L C -0.737 176.294 176.870 0.269 0.000 1.037 142 L CA -0.166 54.726 54.840 0.087 0.000 0.895 142 L CB 0.330 42.319 42.059 -0.118 0.000 1.266 142 L HN 0.515 nan 8.230 nan 0.000 0.439 143 N N 2.198 121.038 118.700 0.233 0.000 2.361 143 N HA 0.504 5.244 4.740 -0.000 0.000 0.302 143 N C -0.576 175.075 175.510 0.235 0.000 1.074 143 N CA -0.940 52.246 53.050 0.226 0.000 0.850 143 N CB 0.852 39.407 38.487 0.113 0.000 1.228 143 N HN 0.409 nan 8.380 nan 0.000 0.491 144 N N -0.049 118.762 118.700 0.185 0.000 2.806 144 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 144 N C -1.290 174.366 175.510 0.243 0.000 1.081 144 N CA 0.329 53.460 53.050 0.135 0.000 0.680 144 N CB -1.219 37.329 38.487 0.101 0.000 0.941 144 N HN 0.409 nan 8.380 nan 0.000 0.554 145 F N -1.297 118.727 119.950 0.123 0.000 2.450 145 F HA 0.861 5.388 4.527 0.000 0.000 0.361 145 F C 0.062 176.074 175.800 0.353 0.000 1.092 145 F CA -1.411 56.650 58.000 0.101 0.000 1.105 145 F CB 0.629 39.486 39.000 -0.238 0.000 1.458 145 F HN 0.049 nan 8.300 nan 0.000 0.496 146 Y N 0.369 120.934 120.300 0.441 0.000 2.132 146 Y HA 0.268 4.818 4.550 -0.000 0.000 0.315 146 Y C -3.134 173.028 175.900 0.436 0.000 1.344 146 Y CA -2.040 56.290 58.100 0.382 0.000 1.491 146 Y CB 0.670 39.283 38.460 0.255 0.000 1.284 146 Y HN 0.465 nan 8.280 nan 0.000 0.394 147 P HA 0.195 nan 4.420 nan 0.000 0.277 147 P C -0.096 177.133 177.300 -0.118 0.000 1.276 147 P CA -0.121 62.597 63.100 -0.636 0.000 0.788 147 P CB 0.909 32.314 31.700 -0.491 0.000 1.114 148 K N -0.744 119.404 120.400 -0.419 0.000 2.366 148 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 148 K C -0.184 176.496 176.600 0.134 0.000 1.044 148 K CA 0.631 56.660 56.287 -0.429 0.000 0.973 148 K CB -0.317 31.348 32.500 -1.391 0.000 0.767 148 K HN 0.256 nan 8.250 nan 0.000 0.475 149 D N 2.018 122.472 120.400 0.090 0.000 2.358 149 D HA 0.117 4.757 4.640 -0.000 0.000 0.258 149 D C -0.297 176.160 176.300 0.262 0.000 1.223 149 D CA 0.363 54.447 54.000 0.139 0.000 0.886 149 D CB 1.152 41.969 40.800 0.028 0.000 1.120 149 D HN 0.231 nan 8.370 nan 0.000 0.482 150 I N 1.787 122.520 120.570 0.272 0.000 2.894 150 I HA 0.200 4.370 4.170 -0.000 0.000 0.302 150 I C -1.272 174.906 176.117 0.102 0.000 1.188 150 I CA -0.759 60.586 61.300 0.075 0.000 1.014 150 I CB 2.882 40.671 38.000 -0.352 0.000 1.242 150 I HN 0.245 nan 8.210 nan 0.000 0.430 151 N N 5.543 124.252 118.700 0.015 0.000 2.399 151 N HA 0.503 5.243 4.740 -0.000 0.000 0.280 151 N C -1.933 173.552 175.510 -0.042 0.000 1.008 151 N CA -0.364 52.703 53.050 0.029 0.000 0.894 151 N CB 2.076 40.584 38.487 0.035 0.000 1.273 151 N HN 0.241 nan 8.380 nan 0.000 0.486 152 V N 3.040 122.932 119.914 -0.038 0.000 2.459 152 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 152 V C -0.399 175.659 176.094 -0.059 0.000 1.029 152 V CA -0.556 61.675 62.300 -0.116 0.000 0.874 152 V CB 1.622 33.338 31.823 -0.178 0.000 0.985 152 V HN 0.631 nan 8.190 nan 0.000 0.438 153 K N 3.047 123.376 120.400 -0.117 0.000 2.371 153 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 153 K C -1.637 174.914 176.600 -0.082 0.000 0.934 153 K CA -0.243 56.028 56.287 -0.027 0.000 0.798 153 K CB 2.075 34.568 32.500 -0.012 0.000 1.204 153 K HN 0.593 nan 8.250 nan 0.000 0.427 154 W N 3.018 124.316 121.300 -0.002 0.000 2.520 154 W HA 0.428 5.088 4.660 -0.000 0.000 0.323 154 W C -0.401 176.109 176.519 -0.014 0.000 1.062 154 W CA -0.540 56.810 57.345 0.008 0.000 1.215 154 W CB 1.393 30.871 29.460 0.031 0.000 1.340 154 W HN 0.126 nan 8.180 nan 0.000 0.516 155 K N 4.825 125.357 120.400 0.221 0.000 2.378 155 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 155 K C -0.937 175.664 176.600 0.002 0.000 0.931 155 K CA -0.823 55.506 56.287 0.070 0.000 0.794 155 K CB 2.120 34.619 32.500 -0.002 0.000 1.181 155 K HN 0.456 nan 8.250 nan 0.000 0.425 156 I N 2.368 122.862 120.570 -0.127 0.000 2.330 156 I HA 0.057 4.227 4.170 -0.000 0.000 0.289 156 I C -0.414 175.484 176.117 -0.365 0.000 1.001 156 I CA -0.390 60.672 61.300 -0.397 0.000 1.193 156 I CB 0.918 38.637 38.000 -0.469 0.000 1.345 156 I HN 0.624 nan 8.210 nan 0.000 0.461 157 D N 5.658 125.844 120.400 -0.358 0.000 2.701 157 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 157 D C 1.196 177.419 176.300 -0.128 0.000 1.155 157 D CA 1.659 55.548 54.000 -0.186 0.000 0.649 157 D CB -0.779 39.980 40.800 -0.069 0.000 1.050 157 D HN 1.143 nan 8.370 nan 0.000 0.425 158 G N -1.946 106.784 108.800 -0.116 0.000 2.241 158 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 158 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 158 G C 0.471 175.336 174.900 -0.057 0.000 0.998 158 G CA 0.414 45.471 45.100 -0.073 0.000 0.621 158 G HN 0.566 nan 8.290 nan 0.000 0.519 159 S N 0.332 115.990 115.700 -0.069 0.000 2.578 159 S HA 0.559 5.029 4.470 -0.000 0.000 0.283 159 S C 0.000 174.583 174.600 -0.029 0.000 1.195 159 S CA -0.381 57.790 58.200 -0.048 0.000 1.050 159 S CB 2.163 65.326 63.200 -0.063 0.000 1.012 159 S HN 0.546 nan 8.310 nan 0.000 0.511 160 E N 1.702 121.901 120.200 -0.003 0.000 2.331 160 E HA 0.239 4.589 4.350 -0.000 0.000 0.272 160 E C -0.433 176.188 176.600 0.035 0.000 1.036 160 E CA -0.418 56.002 56.400 0.033 0.000 0.864 160 E CB 0.628 30.346 29.700 0.031 0.000 1.035 160 E HN 0.338 nan 8.360 nan 0.000 0.408 161 R N 2.411 122.955 120.500 0.074 0.000 2.621 161 R HA 0.086 4.426 4.340 -0.000 0.000 0.292 161 R C -0.237 176.107 176.300 0.074 0.000 0.969 161 R CA -0.358 55.771 56.100 0.049 0.000 0.887 161 R CB 1.717 32.029 30.300 0.021 0.000 1.180 161 R HN 0.691 nan 8.270 nan 0.000 0.450 162 Q N 1.719 121.546 119.800 0.045 0.000 2.404 162 Q HA 0.168 4.508 4.340 -0.000 0.000 0.262 162 Q C -0.636 175.382 176.000 0.030 0.000 0.846 162 Q CA 0.497 56.334 55.803 0.057 0.000 0.978 162 Q CB 0.437 29.209 28.738 0.055 0.000 1.156 162 Q HN 0.427 nan 8.270 nan 0.000 0.548 163 N N 0.881 119.588 118.700 0.012 0.000 2.492 163 N HA 0.398 5.138 4.740 -0.000 0.000 0.262 163 N C 0.342 175.836 175.510 -0.027 0.000 1.202 163 N CA 1.534 54.584 53.050 -0.001 0.000 0.926 163 N CB 0.965 39.453 38.487 0.001 0.000 1.078 163 N HN 0.515 nan 8.380 nan 0.000 0.454 164 G N 0.119 108.900 108.800 -0.031 0.000 2.136 164 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 164 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 164 G C -0.470 174.375 174.900 -0.092 0.000 0.989 164 G CA 0.106 45.169 45.100 -0.060 0.000 0.682 164 G HN 0.456 nan 8.290 nan 0.000 0.522 165 V N 1.523 121.406 119.914 -0.050 0.000 2.328 165 V HA 0.590 4.710 4.120 -0.000 0.000 0.278 165 V C 0.596 176.710 176.094 0.034 0.000 1.021 165 V CA -0.639 61.645 62.300 -0.026 0.000 0.838 165 V CB 1.410 33.266 31.823 0.054 0.000 0.999 165 V HN 0.324 nan 8.190 nan 0.000 0.447 166 L N 5.494 126.736 121.223 0.032 0.000 2.265 166 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 166 L C 0.030 176.952 176.870 0.085 0.000 1.033 166 L CA -0.331 54.547 54.840 0.062 0.000 0.814 166 L CB 0.830 42.915 42.059 0.043 0.000 1.203 166 L HN 0.540 nan 8.230 nan 0.000 0.423 167 N N 1.649 120.414 118.700 0.108 0.000 2.485 167 N HA 0.626 5.366 4.740 -0.000 0.000 0.280 167 N C -0.649 174.914 175.510 0.088 0.000 1.205 167 N CA -0.499 52.575 53.050 0.041 0.000 0.959 167 N CB 2.070 40.569 38.487 0.020 0.000 1.206 167 N HN 0.540 nan 8.380 nan 0.000 0.545 168 S N -0.294 115.376 115.700 -0.049 0.000 2.570 168 S HA 0.395 4.865 4.470 -0.000 0.000 0.286 168 S C -2.000 172.679 174.600 0.132 0.000 1.143 168 S CA -0.839 57.468 58.200 0.178 0.000 0.921 168 S CB 0.394 63.671 63.200 0.129 0.000 1.108 168 S HN 0.459 nan 8.310 nan 0.000 0.456 169 W N 2.893 124.269 121.300 0.127 0.000 2.578 169 W HA 0.466 5.126 4.660 -0.000 0.000 0.353 169 W C 0.821 177.410 176.519 0.117 0.000 1.088 169 W CA -0.664 56.765 57.345 0.141 0.000 1.235 169 W CB 2.018 31.558 29.460 0.132 0.000 1.362 169 W HN 0.859 nan 8.180 nan 0.000 0.592 170 T N -1.452 113.287 114.554 0.309 0.000 2.849 170 T HA 0.340 4.690 4.350 -0.000 0.000 0.276 170 T C -0.338 174.488 174.700 0.210 0.000 0.971 170 T CA -0.586 61.624 62.100 0.182 0.000 0.949 170 T CB 1.216 70.134 68.868 0.084 0.000 1.093 170 T HN 0.188 nan 8.240 nan 0.000 0.545 171 D N -0.327 120.136 120.400 0.105 0.000 2.437 171 D HA 0.318 4.958 4.640 -0.000 0.000 0.259 171 D C -0.124 176.104 176.300 -0.121 0.000 1.118 171 D CA -0.739 53.304 54.000 0.072 0.000 1.017 171 D CB 0.164 40.997 40.800 0.056 0.000 1.120 171 D HN 0.618 nan 8.370 nan 0.000 0.541 172 Q N 0.236 119.843 119.800 -0.322 0.000 2.315 172 Q HA 0.075 4.415 4.340 -0.000 0.000 0.289 172 Q C -0.470 175.367 176.000 -0.272 0.000 1.044 172 Q CA 0.127 55.593 55.803 -0.562 0.000 0.920 172 Q CB 0.305 28.690 28.738 -0.589 0.000 1.214 172 Q HN 0.333 nan 8.270 nan 0.000 0.392 173 D N 0.562 120.810 120.400 -0.254 0.000 2.488 173 D HA -0.050 4.590 4.640 -0.000 0.000 0.238 173 D C 0.187 176.414 176.300 -0.122 0.000 1.138 173 D CA 0.560 54.474 54.000 -0.143 0.000 0.873 173 D CB 0.843 41.572 40.800 -0.118 0.000 1.183 173 D HN 0.399 nan 8.370 nan 0.000 0.458 174 S N 2.304 117.956 115.700 -0.080 0.000 2.515 174 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 174 S C 1.564 176.134 174.600 -0.051 0.000 0.987 174 S CA 0.495 58.661 58.200 -0.057 0.000 0.936 174 S CB -0.014 63.164 63.200 -0.036 0.000 0.766 174 S HN 0.625 nan 8.310 nan 0.000 0.528 175 K N 1.085 121.451 120.400 -0.057 0.000 2.350 175 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 175 K C 0.082 176.648 176.600 -0.056 0.000 1.084 175 K CA 1.164 57.424 56.287 -0.046 0.000 0.967 175 K CB 0.047 32.527 32.500 -0.033 0.000 0.950 175 K HN 0.305 nan 8.250 nan 0.000 0.512 176 D N -0.378 119.978 120.400 -0.073 0.000 2.582 176 D HA 0.177 4.817 4.640 -0.000 0.000 0.246 176 D C -0.294 175.928 176.300 -0.130 0.000 1.334 176 D CA -0.203 53.749 54.000 -0.080 0.000 0.805 176 D CB 0.850 41.621 40.800 -0.049 0.000 1.087 176 D HN 0.054 nan 8.370 nan 0.000 0.499 177 S N -1.362 114.235 115.700 -0.172 0.000 3.011 177 S HA -0.223 4.247 4.470 -0.000 0.000 0.278 177 S C 0.759 175.149 174.600 -0.349 0.000 1.300 177 S CA 1.412 59.452 58.200 -0.268 0.000 1.248 177 S CB -1.937 61.090 63.200 -0.289 0.000 1.517 177 S HN 0.623 nan 8.310 nan 0.000 0.685 178 T N 0.514 114.930 114.554 -0.229 0.000 2.788 178 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 178 T C -0.079 174.480 174.700 -0.235 0.000 1.007 178 T CA 0.120 62.160 62.100 -0.101 0.000 1.005 178 T CB 0.219 69.069 68.868 -0.031 0.000 1.012 178 T HN 0.231 nan 8.240 nan 0.000 0.530 179 Y N -0.350 119.805 120.300 -0.242 0.000 2.650 179 Y HA 0.642 5.192 4.550 -0.000 0.000 0.331 179 Y C 0.512 176.126 175.900 -0.477 0.000 1.082 179 Y CA -1.043 56.835 58.100 -0.371 0.000 1.171 179 Y CB 1.632 39.868 38.460 -0.373 0.000 1.326 179 Y HN 0.465 nan 8.280 nan 0.000 0.513 180 S N 1.579 117.235 115.700 -0.074 0.000 2.549 180 S HA 0.742 5.212 4.470 -0.000 0.000 0.280 180 S C -1.271 173.399 174.600 0.116 0.000 1.109 180 S CA -0.870 57.361 58.200 0.051 0.000 0.905 180 S CB 1.676 64.901 63.200 0.042 0.000 1.081 180 S HN 0.642 nan 8.310 nan 0.000 0.477 181 M N 1.947 121.650 119.600 0.171 0.000 2.575 181 M HA 0.749 5.229 4.480 -0.000 0.000 0.284 181 M C -1.636 174.676 176.300 0.020 0.000 1.253 181 M CA -0.393 54.828 55.300 -0.131 0.000 0.861 181 M CB 2.166 34.431 32.600 -0.558 0.000 1.733 181 M HN 0.586 nan 8.290 nan 0.000 0.462 182 S N 2.029 117.723 115.700 -0.010 0.000 2.614 182 S HA 0.628 5.098 4.470 -0.000 0.000 0.288 182 S C -1.429 173.197 174.600 0.042 0.000 1.137 182 S CA -0.438 57.868 58.200 0.176 0.000 0.992 182 S CB 1.801 65.284 63.200 0.471 0.000 1.026 182 S HN 0.868 nan 8.310 nan 0.000 0.486 183 S N 2.989 118.725 115.700 0.059 0.000 2.449 183 S HA 0.713 5.183 4.470 -0.000 0.000 0.310 183 S C -0.498 174.277 174.600 0.293 0.000 1.096 183 S CA -0.300 58.006 58.200 0.176 0.000 1.095 183 S CB 1.293 64.638 63.200 0.242 0.000 1.007 183 S HN 1.053 nan 8.310 nan 0.000 0.474 184 T N 4.469 119.120 114.554 0.161 0.000 2.848 184 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 184 T C -1.181 173.421 174.700 -0.163 0.000 0.995 184 T CA -0.717 61.392 62.100 0.015 0.000 0.970 184 T CB 1.100 69.960 68.868 -0.014 0.000 0.976 184 T HN 0.644 nan 8.240 nan 0.000 0.441 185 L N 4.393 125.351 121.223 -0.441 0.000 2.341 185 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 185 L C -0.412 176.250 176.870 -0.346 0.000 1.005 185 L CA -0.054 54.473 54.840 -0.521 0.000 0.818 185 L CB 2.188 43.614 42.059 -1.056 0.000 1.259 185 L HN 0.809 nan 8.230 nan 0.000 0.418 186 T N 5.876 120.298 114.554 -0.221 0.000 2.771 186 T HA 0.625 4.975 4.350 -0.000 0.000 0.281 186 T C -0.224 174.409 174.700 -0.111 0.000 0.982 186 T CA -0.444 61.562 62.100 -0.155 0.000 0.978 186 T CB 0.956 69.759 68.868 -0.109 0.000 0.930 186 T HN 0.439 nan 8.240 nan 0.000 0.447 187 L N 2.006 123.175 121.223 -0.090 0.000 2.257 187 L HA 0.636 4.976 4.340 -0.000 0.000 0.257 187 L C 0.981 177.846 176.870 -0.008 0.000 1.033 187 L CA -1.259 53.570 54.840 -0.019 0.000 0.835 187 L CB 2.277 44.365 42.059 0.047 0.000 1.398 187 L HN 0.730 nan 8.230 nan 0.000 0.429 188 T N -3.139 111.434 114.554 0.033 0.000 2.816 188 T HA 0.116 4.466 4.350 -0.000 0.000 0.282 188 T C 0.793 175.529 174.700 0.060 0.000 0.993 188 T CA -0.575 61.544 62.100 0.032 0.000 0.994 188 T CB 1.268 70.158 68.868 0.038 0.000 1.025 188 T HN 0.677 nan 8.240 nan 0.000 0.529 189 K N 0.182 120.613 120.400 0.052 0.000 2.211 189 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 189 K C 0.751 177.433 176.600 0.137 0.000 1.050 189 K CA 1.223 57.562 56.287 0.086 0.000 0.945 189 K CB -0.176 32.358 32.500 0.057 0.000 0.732 189 K HN 0.593 nan 8.250 nan 0.000 0.451 190 D N 1.077 121.539 120.400 0.102 0.000 1.989 190 D HA -0.136 4.503 4.640 -0.000 0.000 0.259 190 D C 1.455 177.838 176.300 0.139 0.000 0.992 190 D CA 0.767 54.823 54.000 0.094 0.000 0.912 190 D CB -0.695 40.142 40.800 0.062 0.000 1.083 190 D HN 0.147 nan 8.370 nan 0.000 0.441 191 E N -0.351 119.931 120.200 0.136 0.000 2.430 191 E HA -0.338 4.012 4.350 -0.000 0.000 0.243 191 E C 1.954 178.736 176.600 0.303 0.000 1.111 191 E CA 2.034 58.553 56.400 0.199 0.000 1.097 191 E CB -0.472 29.323 29.700 0.158 0.000 0.941 191 E HN 0.288 nan 8.360 nan 0.000 0.473 192 Y N 1.525 121.907 120.300 0.137 0.000 1.979 192 Y HA -0.293 4.257 4.550 -0.000 0.000 0.262 192 Y C 2.117 178.153 175.900 0.227 0.000 1.142 192 Y CA 2.329 60.525 58.100 0.160 0.000 1.096 192 Y CB -0.403 38.081 38.460 0.040 0.000 0.958 192 Y HN 0.082 nan 8.280 nan 0.000 0.484 193 E N -0.257 120.016 120.200 0.122 0.000 2.267 193 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 193 E C 2.263 178.835 176.600 -0.048 0.000 0.998 193 E CA 1.035 57.429 56.400 -0.010 0.000 0.830 193 E CB -0.319 29.407 29.700 0.043 0.000 0.751 193 E HN 0.460 nan 8.360 nan 0.000 0.491 194 R N 0.062 120.550 120.500 -0.020 0.000 2.127 194 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 194 R C 1.163 177.121 176.300 -0.570 0.000 1.134 194 R CA 1.137 57.102 56.100 -0.225 0.000 0.975 194 R CB 0.066 30.259 30.300 -0.179 0.000 0.865 194 R HN 0.301 nan 8.270 nan 0.000 0.447 195 H N -2.249 116.778 119.070 -0.072 0.000 2.771 195 H HA 0.325 4.881 4.556 -0.000 0.000 0.344 195 H C 0.165 175.392 175.328 -0.168 0.000 1.260 195 H CA -0.846 55.100 56.048 -0.169 0.000 1.276 195 H CB 1.514 31.070 29.762 -0.344 0.000 1.881 195 H HN 0.008 nan 8.280 nan 0.000 0.615 196 N N -0.485 118.153 118.700 -0.103 0.000 2.113 196 N HA -0.059 4.681 4.740 -0.000 0.000 0.236 196 N C -0.090 175.307 175.510 -0.188 0.000 1.263 196 N CA 0.180 53.175 53.050 -0.092 0.000 0.831 196 N CB 0.936 39.376 38.487 -0.078 0.000 1.259 196 N HN 0.422 nan 8.380 nan 0.000 0.469 197 S N 0.911 116.410 115.700 -0.334 0.000 2.498 197 S HA 0.545 5.015 4.470 -0.000 0.000 0.324 197 S C -1.240 173.056 174.600 -0.507 0.000 1.071 197 S CA -0.511 57.494 58.200 -0.324 0.000 1.113 197 S CB 0.216 63.301 63.200 -0.191 0.000 0.976 197 S HN 0.051 nan 8.310 nan 0.000 0.462 198 Y N 2.150 122.164 120.300 -0.476 0.000 2.360 198 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 198 Y C 0.878 176.714 175.900 -0.106 0.000 1.039 198 Y CA -0.629 57.326 58.100 -0.242 0.000 1.109 198 Y CB 2.210 40.555 38.460 -0.191 0.000 1.201 198 Y HN 0.594 nan 8.280 nan 0.000 0.458 199 T N 2.595 117.241 114.554 0.153 0.000 2.886 199 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 199 T C -1.407 173.228 174.700 -0.108 0.000 1.012 199 T CA -0.582 61.531 62.100 0.020 0.000 0.982 199 T CB 1.021 69.864 68.868 -0.043 0.000 1.018 199 T HN 0.786 nan 8.240 nan 0.000 0.451 200 c N 4.689 123.095 118.600 -0.324 0.000 2.298 200 c HA 0.628 5.198 4.570 -0.000 0.000 0.323 200 c C -0.419 173.422 174.090 -0.415 0.000 1.284 200 c CA -0.469 55.421 56.329 -0.731 0.000 1.577 200 c CB -0.806 41.147 42.510 -0.928 0.000 2.249 200 c HN 0.898 nan 8.230 nan 0.000 0.497 201 E N 4.547 124.527 120.200 -0.366 0.000 2.165 201 E HA 0.612 4.962 4.350 -0.000 0.000 0.266 201 E C -0.647 175.827 176.600 -0.210 0.000 0.889 201 E CA -0.341 55.924 56.400 -0.224 0.000 0.756 201 E CB 1.931 31.545 29.700 -0.143 0.000 1.131 201 E HN 0.821 nan 8.360 nan 0.000 0.411 202 A N 2.577 125.287 122.820 -0.185 0.000 2.337 202 A HA 0.661 4.981 4.320 -0.000 0.000 0.329 202 A C -0.374 177.145 177.584 -0.108 0.000 1.146 202 A CA -0.574 51.358 52.037 -0.175 0.000 0.800 202 A CB 1.314 20.171 19.000 -0.239 0.000 1.220 202 A HN 0.489 nan 8.150 nan 0.000 0.472 203 T N 1.566 116.073 114.554 -0.078 0.000 2.807 203 T HA 0.634 4.984 4.350 -0.000 0.000 0.279 203 T C -0.958 173.771 174.700 0.047 0.000 0.993 203 T CA -0.071 62.017 62.100 -0.020 0.000 0.970 203 T CB 0.771 69.629 68.868 -0.017 0.000 0.950 203 T HN 0.874 nan 8.240 nan 0.000 0.441 204 H N 1.115 120.136 119.070 -0.081 0.000 3.129 204 H HA 0.303 4.859 4.556 -0.000 0.000 0.342 204 H C 0.915 176.224 175.328 -0.033 0.000 1.092 204 H CA -0.788 55.218 56.048 -0.070 0.000 1.310 204 H CB 1.311 30.997 29.762 -0.128 0.000 1.932 204 H HN 0.493 nan 8.280 nan 0.000 0.507 205 K N 2.151 122.342 120.400 -0.349 0.000 2.206 205 K HA -0.299 4.021 4.320 -0.000 0.000 0.211 205 K C 0.926 177.359 176.600 -0.277 0.000 1.047 205 K CA 2.493 58.600 56.287 -0.299 0.000 0.933 205 K CB -0.431 31.878 32.500 -0.319 0.000 0.721 205 K HN 0.662 nan 8.250 nan 0.000 0.471 206 T N 0.068 114.347 114.554 -0.458 0.000 2.778 206 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 206 T C 0.942 175.626 174.700 -0.027 0.000 1.050 206 T CA 1.301 63.306 62.100 -0.157 0.000 1.137 206 T CB -0.067 68.861 68.868 0.101 0.000 0.860 206 T HN 0.299 nan 8.240 nan 0.000 0.468 207 S N -1.772 113.915 115.700 -0.021 0.000 2.751 207 S HA 0.503 4.973 4.470 -0.000 0.000 0.310 207 S C 0.897 175.486 174.600 -0.018 0.000 1.128 207 S CA -0.623 57.577 58.200 -0.000 0.000 0.931 207 S CB 1.960 65.173 63.200 0.022 0.000 1.177 207 S HN 0.108 nan 8.310 nan 0.000 0.530 208 T N 0.777 115.324 114.554 -0.012 0.000 2.969 208 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 208 T C -0.078 174.613 174.700 -0.015 0.000 1.021 208 T CA 0.191 62.281 62.100 -0.016 0.000 1.003 208 T CB -0.043 68.816 68.868 -0.013 0.000 1.040 208 T HN 0.620 nan 8.240 nan 0.000 0.492 209 S N 1.977 117.669 115.700 -0.013 0.000 2.513 209 S HA 0.729 5.199 4.470 -0.000 0.000 0.299 209 S C -3.109 171.481 174.600 -0.017 0.000 1.087 209 S CA -1.542 56.649 58.200 -0.015 0.000 1.012 209 S CB 1.529 64.721 63.200 -0.014 0.000 1.044 209 S HN -0.044 nan 8.310 nan 0.000 0.485 210 P HA 0.185 nan 4.420 nan 0.000 0.266 210 P C -0.822 176.454 177.300 -0.041 0.000 1.193 210 P CA 0.002 63.080 63.100 -0.036 0.000 0.770 210 P CB 0.152 31.825 31.700 -0.045 0.000 0.836 211 I N 1.990 122.528 120.570 -0.053 0.000 2.396 211 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 211 I C -0.034 176.032 176.117 -0.085 0.000 0.999 211 I CA -0.291 60.974 61.300 -0.058 0.000 1.310 211 I CB 1.016 38.980 38.000 -0.061 0.000 1.404 211 I HN -0.013 nan 8.210 nan 0.000 0.496 212 V N 5.173 125.041 119.914 -0.077 0.000 2.709 212 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 212 V C -0.367 175.676 176.094 -0.085 0.000 1.062 212 V CA -0.822 61.423 62.300 -0.092 0.000 0.901 212 V CB 1.951 33.732 31.823 -0.069 0.000 1.003 212 V HN 0.529 nan 8.190 nan 0.000 0.425 213 K N 1.563 121.900 120.400 -0.105 0.000 2.427 213 K HA 0.879 5.199 4.320 -0.000 0.000 0.252 213 K C -0.832 175.748 176.600 -0.034 0.000 0.931 213 K CA -0.238 56.005 56.287 -0.074 0.000 0.793 213 K CB 2.342 34.781 32.500 -0.101 0.000 1.211 213 K HN 0.813 nan 8.250 nan 0.000 0.426 214 S N 1.069 116.786 115.700 0.029 0.000 2.685 214 S HA 0.824 5.294 4.470 -0.000 0.000 0.282 214 S C -1.689 173.035 174.600 0.207 0.000 1.159 214 S CA -0.795 57.451 58.200 0.076 0.000 0.833 214 S CB 0.961 64.163 63.200 0.003 0.000 1.151 214 S HN 0.489 nan 8.310 nan 0.000 0.485 215 F N 0.056 120.057 119.950 0.086 0.000 2.713 215 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 215 F C -1.569 174.310 175.800 0.133 0.000 1.141 215 F CA -0.852 57.204 58.000 0.094 0.000 0.939 215 F CB 1.184 40.235 39.000 0.086 0.000 1.325 215 F HN 0.485 nan 8.300 nan 0.000 0.453 216 N N 2.396 121.192 118.700 0.160 0.000 2.407 216 N HA 0.274 5.014 4.740 -0.000 0.000 0.277 216 N C 0.721 176.359 175.510 0.214 0.000 0.995 216 N CA -0.464 52.619 53.050 0.055 0.000 0.903 216 N CB 2.160 40.680 38.487 0.055 0.000 1.218 216 N HN 1.020 nan 8.380 nan 0.000 0.487 217 R N 3.521 124.108 120.500 0.145 0.000 2.134 217 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 217 R C -0.329 176.082 176.300 0.185 0.000 1.143 217 R CA 1.676 57.907 56.100 0.220 0.000 0.957 217 R CB -0.075 30.213 30.300 -0.019 0.000 0.867 217 R HN 0.611 nan 8.270 nan 0.000 0.441 218 N N 0.511 119.275 118.700 0.107 0.000 2.524 218 N HA 0.208 4.948 4.740 -0.000 0.000 0.283 218 N C -1.000 174.571 175.510 0.101 0.000 1.142 218 N CA -0.068 53.036 53.050 0.090 0.000 0.984 218 N CB 1.386 39.904 38.487 0.051 0.000 1.155 218 N HN 0.238 nan 8.380 nan 0.000 0.467 219 E N 0.000 120.254 120.200 0.091 0.000 2.725 219 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 219 E CA 0.000 56.451 56.400 0.085 0.000 0.976 219 E CB 0.000 29.771 29.700 0.118 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440