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_E 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 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 I N 2.411 122.987 120.570 0.010 0.000 2.495 2 I HA 0.214 4.384 4.170 0.001 0.000 0.277 2 I C -0.302 175.824 176.117 0.016 0.000 1.045 2 I CA -0.649 60.666 61.300 0.025 0.000 1.135 2 I CB 1.591 39.614 38.000 0.039 0.000 1.241 2 I HN 0.256 nan 8.210 nan 0.000 0.469 3 V N 6.381 126.307 119.914 0.021 0.000 2.872 3 V HA -0.015 4.105 4.120 0.001 0.000 0.302 3 V C 0.519 176.625 176.094 0.020 0.000 1.166 3 V CA 0.513 62.825 62.300 0.021 0.000 1.298 3 V CB 0.004 31.845 31.823 0.029 0.000 0.894 3 V HN 0.510 nan 8.190 nan 0.000 0.509 4 M N 3.767 123.377 119.600 0.016 0.000 2.151 4 M HA 0.357 4.837 4.480 0.001 0.000 0.290 4 M C -0.697 175.624 176.300 0.035 0.000 0.965 4 M CA -0.059 55.246 55.300 0.010 0.000 0.930 4 M CB 1.801 34.386 32.600 -0.025 0.000 1.560 4 M HN 0.646 nan 8.290 nan 0.000 0.438 5 S N 3.063 118.797 115.700 0.057 0.000 2.566 5 S HA 0.500 4.970 4.470 0.001 0.000 0.324 5 S C -0.346 174.314 174.600 0.100 0.000 1.081 5 S CA -0.648 57.597 58.200 0.076 0.000 1.105 5 S CB 1.949 65.192 63.200 0.072 0.000 0.981 5 S HN 0.618 nan 8.310 nan 0.000 0.464 6 Q N 1.731 121.600 119.800 0.116 0.000 2.204 6 Q HA 0.764 5.104 4.340 0.001 0.000 0.254 6 Q C -0.479 175.612 176.000 0.151 0.000 0.981 6 Q CA -0.434 55.467 55.803 0.163 0.000 0.897 6 Q CB 1.474 30.332 28.738 0.200 0.000 1.273 6 Q HN 0.887 nan 8.270 nan 0.000 0.464 7 S N 0.022 115.821 115.700 0.166 0.000 2.645 7 S HA 0.493 4.964 4.470 0.001 0.000 0.268 7 S C -2.951 171.717 174.600 0.114 0.000 1.110 7 S CA -1.134 57.142 58.200 0.126 0.000 0.823 7 S CB 1.064 64.325 63.200 0.102 0.000 1.091 7 S HN 0.462 nan 8.310 nan 0.000 0.466 8 P HA 0.320 nan 4.420 nan 0.000 0.293 8 P C 0.816 178.162 177.300 0.078 0.000 1.298 8 P CA -0.224 62.917 63.100 0.069 0.000 0.757 8 P CB 0.594 32.322 31.700 0.048 0.000 1.262 9 S N -0.806 114.932 115.700 0.064 0.000 2.329 9 S HA -0.008 4.463 4.470 0.001 0.000 0.215 9 S C 1.048 175.687 174.600 0.065 0.000 1.031 9 S CA 1.201 59.442 58.200 0.068 0.000 0.985 9 S CB -0.704 62.529 63.200 0.055 0.000 0.917 9 S HN 0.741 nan 8.310 nan 0.000 0.441 10 S N -0.131 115.599 115.700 0.051 0.000 2.607 10 S HA 0.800 5.270 4.470 0.001 0.000 0.303 10 S C -0.787 173.839 174.600 0.044 0.000 1.086 10 S CA -0.904 57.326 58.200 0.050 0.000 0.995 10 S CB 1.577 64.801 63.200 0.040 0.000 1.084 10 S HN 0.373 nan 8.310 nan 0.000 0.507 11 L N 0.020 121.271 121.223 0.047 0.000 2.322 11 L HA 0.916 5.256 4.340 0.001 0.000 0.252 11 L C -0.705 176.191 176.870 0.043 0.000 1.055 11 L CA -1.158 53.702 54.840 0.035 0.000 0.849 11 L CB 2.177 44.250 42.059 0.023 0.000 1.446 11 L HN 0.975 nan 8.230 nan 0.000 0.416 12 A N 1.114 123.954 122.820 0.034 0.000 2.770 12 A HA 0.548 4.868 4.320 0.001 0.000 0.295 12 A C -1.113 176.492 177.584 0.035 0.000 1.256 12 A CA -0.356 51.710 52.037 0.048 0.000 0.870 12 A CB 0.599 19.634 19.000 0.058 0.000 1.451 12 A HN 0.538 nan 8.150 nan 0.000 0.505 13 V N -0.056 119.870 119.914 0.020 0.000 2.630 13 V HA 0.888 5.008 4.120 0.001 0.000 0.305 13 V C 0.392 176.483 176.094 -0.006 0.000 1.046 13 V CA -0.247 62.053 62.300 0.000 0.000 0.934 13 V CB 1.544 33.353 31.823 -0.023 0.000 1.003 13 V HN 0.700 nan 8.190 nan 0.000 0.451 14 S N 2.609 118.302 115.700 -0.012 0.000 2.626 14 S HA 0.672 5.142 4.470 0.001 0.000 0.257 14 S C 0.531 175.110 174.600 -0.034 0.000 1.288 14 S CA -0.001 58.184 58.200 -0.024 0.000 0.980 14 S CB 0.784 63.974 63.200 -0.018 0.000 0.975 14 S HN 1.619 nan 8.310 nan 0.000 0.577 15 A N -0.320 122.475 122.820 -0.042 0.000 2.388 15 A HA 0.559 4.879 4.320 0.001 0.000 0.257 15 A C 1.403 178.963 177.584 -0.040 0.000 1.095 15 A CA 0.127 52.139 52.037 -0.041 0.000 0.791 15 A CB -0.892 18.083 19.000 -0.042 0.000 1.029 15 A HN 1.689 nan 8.150 nan 0.000 0.489 16 G N 1.412 110.183 108.800 -0.047 0.000 2.299 16 G HA2 -0.213 3.748 3.960 0.001 0.000 0.237 16 G HA3 -0.213 3.748 3.960 0.001 0.000 0.237 16 G C 0.163 175.032 174.900 -0.053 0.000 1.027 16 G CA 0.470 45.542 45.100 -0.048 0.000 0.619 16 G HN 0.864 nan 8.290 nan 0.000 0.513 17 E N 0.968 121.137 120.200 -0.051 0.000 2.392 17 E HA 0.505 4.856 4.350 0.001 0.000 0.259 17 E C 0.600 177.154 176.600 -0.077 0.000 1.108 17 E CA -0.071 56.297 56.400 -0.053 0.000 0.916 17 E CB 0.939 30.613 29.700 -0.043 0.000 0.989 17 E HN 0.454 nan 8.360 nan 0.000 0.432 18 K N 0.609 120.960 120.400 -0.082 0.000 2.362 18 K HA 0.550 4.870 4.320 0.001 0.000 0.245 18 K C -1.085 175.452 176.600 -0.106 0.000 1.040 18 K CA -0.636 55.585 56.287 -0.109 0.000 0.961 18 K CB 1.243 33.685 32.500 -0.096 0.000 1.252 18 K HN 0.263 nan 8.250 nan 0.000 0.503 19 V N 0.096 119.931 119.914 -0.132 0.000 3.120 19 V HA 0.382 4.503 4.120 0.001 0.000 0.303 19 V C -1.684 174.327 176.094 -0.139 0.000 1.238 19 V CA -0.435 61.792 62.300 -0.122 0.000 1.008 19 V CB 2.411 34.152 31.823 -0.136 0.000 1.064 19 V HN 0.945 nan 8.190 nan 0.000 0.434 20 T N 7.054 121.544 114.554 -0.107 0.000 2.829 20 T HA 0.666 5.016 4.350 0.001 0.000 0.280 20 T C -0.540 174.100 174.700 -0.100 0.000 0.999 20 T CA -0.478 61.555 62.100 -0.112 0.000 0.983 20 T CB 1.256 70.083 68.868 -0.069 0.000 0.968 20 T HN 0.616 nan 8.240 nan 0.000 0.446 21 M N 2.409 121.923 119.600 -0.144 0.000 2.644 21 M HA 0.596 5.077 4.480 0.001 0.000 0.316 21 M C -0.229 176.097 176.300 0.044 0.000 1.200 21 M CA -0.897 54.355 55.300 -0.081 0.000 0.944 21 M CB 1.879 34.324 32.600 -0.259 0.000 1.691 21 M HN 0.675 nan 8.290 nan 0.000 0.471 22 S N 0.302 116.125 115.700 0.206 0.000 2.733 22 S HA 0.500 4.970 4.470 0.001 0.000 0.294 22 S C -1.000 173.831 174.600 0.384 0.000 1.149 22 S CA -0.827 57.544 58.200 0.285 0.000 1.034 22 S CB 1.369 64.671 63.200 0.169 0.000 1.015 22 S HN 0.843 nan 8.310 nan 0.000 0.486 23 c N 4.022 122.903 118.600 0.468 0.000 2.335 23 c HA 0.708 5.278 4.570 0.001 0.000 0.318 23 c C -0.526 173.730 174.090 0.277 0.000 1.150 23 c CA -0.411 56.086 56.329 0.280 0.000 1.466 23 c CB -0.657 41.892 42.510 0.065 0.000 2.024 23 c HN 0.983 nan 8.230 nan 0.000 0.429 24 K N 3.382 123.909 120.400 0.213 0.000 2.185 24 K HA 0.564 4.885 4.320 0.001 0.000 0.269 24 K C 0.478 177.170 176.600 0.153 0.000 0.987 24 K CA 0.045 56.463 56.287 0.218 0.000 0.865 24 K CB 1.494 34.086 32.500 0.154 0.000 1.090 24 K HN 0.854 nan 8.250 nan 0.000 0.450 25 S N 0.759 116.571 115.700 0.186 0.000 2.646 25 S HA 0.301 4.772 4.470 0.001 0.000 0.273 25 S C 0.529 175.189 174.600 0.100 0.000 1.168 25 S CA -0.490 57.784 58.200 0.123 0.000 1.013 25 S CB 1.383 64.679 63.200 0.160 0.000 1.098 25 S HN 0.396 nan 8.310 nan 0.000 0.544 26 S N 0.194 115.944 115.700 0.083 0.000 2.527 26 S HA 0.151 4.622 4.470 0.001 0.000 0.227 26 S C 0.710 175.351 174.600 0.069 0.000 1.059 26 S CA 0.073 58.314 58.200 0.069 0.000 0.919 26 S CB -0.114 63.120 63.200 0.056 0.000 0.805 26 S HN 0.843 nan 8.310 nan 0.000 0.500 27 Q N 1.089 120.940 119.800 0.085 0.000 2.903 27 Q HA 0.529 4.869 4.340 0.001 0.000 0.342 27 Q C -0.536 175.508 176.000 0.074 0.000 0.808 27 Q CA -0.261 55.593 55.803 0.085 0.000 1.004 27 Q CB 0.414 29.210 28.738 0.097 0.000 1.470 27 Q HN 0.049 nan 8.270 nan 0.000 0.387 28 S N 0.428 116.153 115.700 0.042 0.000 3.488 28 S HA -0.186 4.284 4.470 0.001 0.000 0.855 28 S C 0.111 174.593 174.600 -0.197 0.000 1.215 28 S CA 0.557 58.736 58.200 -0.034 0.000 0.871 28 S CB -0.254 62.899 63.200 -0.079 0.000 0.571 28 S HN 0.691 nan 8.310 nan 0.000 0.285 29 L N 3.554 124.637 121.223 -0.233 0.000 2.910 29 L HA 0.430 4.771 4.340 0.001 0.000 0.252 29 L C 0.747 177.277 176.870 -0.568 0.000 1.195 29 L CA -0.289 54.227 54.840 -0.541 0.000 1.003 29 L CB 0.175 42.219 42.059 -0.025 0.000 1.328 29 L HN 0.586 nan 8.230 nan 0.000 0.540 30 L N 1.464 122.401 121.223 -0.477 0.000 2.331 30 L HA 0.247 4.587 4.340 0.001 0.000 0.278 30 L C -0.060 176.658 176.870 -0.254 0.000 1.106 30 L CA -0.008 54.684 54.840 -0.247 0.000 0.824 30 L CB 1.265 43.245 42.059 -0.133 0.000 1.142 30 L HN 0.266 nan 8.230 nan 0.000 0.443 31 N N 2.135 120.733 118.700 -0.170 0.000 2.439 31 N HA 0.109 4.849 4.740 0.001 0.000 0.249 31 N C 0.741 176.229 175.510 -0.037 0.000 1.003 31 N CA -0.316 52.692 53.050 -0.071 0.000 0.942 31 N CB 1.318 39.658 38.487 -0.246 0.000 1.115 31 N HN 0.658 nan 8.380 nan 0.000 0.505 32 S N 2.889 118.593 115.700 0.007 0.000 2.372 32 S HA -0.233 4.238 4.470 0.001 0.000 0.227 32 S C 1.726 176.325 174.600 -0.001 0.000 1.044 32 S CA 1.238 59.440 58.200 0.002 0.000 1.050 32 S CB -0.180 63.031 63.200 0.019 0.000 0.901 32 S HN 0.677 nan 8.310 nan 0.000 0.447 33 R N 0.149 120.655 120.500 0.010 0.000 2.127 33 R HA 0.018 4.358 4.340 0.001 0.000 0.217 33 R C 1.999 178.312 176.300 0.021 0.000 1.074 33 R CA 1.339 57.449 56.100 0.016 0.000 0.991 33 R CB -0.295 30.021 30.300 0.026 0.000 0.895 33 R HN 0.279 nan 8.270 nan 0.000 0.450 34 T N 0.519 115.083 114.554 0.017 0.000 2.942 34 T HA 0.031 4.381 4.350 0.001 0.000 0.265 34 T C 0.254 174.946 174.700 -0.013 0.000 1.062 34 T CA 0.449 62.581 62.100 0.053 0.000 1.139 34 T CB 0.103 69.019 68.868 0.081 0.000 0.883 34 T HN 0.253 nan 8.240 nan 0.000 0.468 35 R N 0.546 121.019 120.500 -0.045 0.000 3.656 35 R HA -0.087 4.254 4.340 0.001 0.000 0.297 35 R C -0.763 175.466 176.300 -0.118 0.000 1.166 35 R CA 0.579 56.634 56.100 -0.075 0.000 0.799 35 R CB -1.865 28.389 30.300 -0.076 0.000 1.285 35 R HN 0.321 nan 8.270 nan 0.000 0.477 36 K N 0.830 121.175 120.400 -0.092 0.000 2.615 36 K HA 0.311 4.631 4.320 0.001 0.000 0.249 36 K C -0.638 176.029 176.600 0.111 0.000 0.977 36 K CA -0.845 55.404 56.287 -0.062 0.000 0.833 36 K CB 1.689 34.052 32.500 -0.228 0.000 1.208 36 K HN -0.036 nan 8.250 nan 0.000 0.443 37 N N 1.473 120.290 118.700 0.195 0.000 2.488 37 N HA 0.164 4.905 4.740 0.001 0.000 0.274 37 N C -0.625 175.153 175.510 0.447 0.000 1.111 37 N CA 0.049 53.242 53.050 0.237 0.000 0.974 37 N CB 0.465 39.141 38.487 0.314 0.000 1.089 37 N HN 0.390 nan 8.380 nan 0.000 0.465 38 Y N 2.959 123.376 120.300 0.194 0.000 2.817 38 Y HA 0.222 4.772 4.550 0.000 0.000 0.339 38 Y C -0.158 175.754 175.900 0.020 0.000 1.281 38 Y CA -0.747 57.451 58.100 0.162 0.000 1.564 38 Y CB 0.422 38.989 38.460 0.177 0.000 1.628 38 Y HN 0.221 nan 8.280 nan 0.000 0.489 39 L N 2.244 123.515 121.223 0.079 0.000 2.381 39 L HA 0.870 5.210 4.340 0.001 0.000 0.274 39 L C -1.445 175.343 176.870 -0.138 0.000 0.988 39 L CA -0.251 54.468 54.840 -0.200 0.000 0.824 39 L CB 1.399 43.110 42.059 -0.581 0.000 1.263 39 L HN 0.334 nan 8.230 nan 0.000 0.410 40 A N 4.366 127.081 122.820 -0.176 0.000 2.413 40 A HA 0.786 5.106 4.320 0.001 0.000 0.307 40 A C -2.139 175.362 177.584 -0.138 0.000 1.087 40 A CA -0.535 51.453 52.037 -0.082 0.000 0.750 40 A CB 1.083 20.096 19.000 0.021 0.000 1.296 40 A HN 0.780 nan 8.150 nan 0.000 0.423 41 W N 0.584 121.903 121.300 0.032 0.000 2.529 41 W HA 0.671 5.332 4.660 0.001 0.000 0.321 41 W C -1.126 175.427 176.519 0.058 0.000 1.047 41 W CA 0.242 57.674 57.345 0.145 0.000 1.216 41 W CB 1.387 30.903 29.460 0.093 0.000 1.357 41 W HN 0.594 nan 8.180 nan 0.000 0.489 42 Y N 1.055 121.570 120.300 0.359 0.000 2.536 42 Y HA 0.429 4.979 4.550 0.000 0.000 0.347 42 Y C -0.074 175.954 175.900 0.213 0.000 1.000 42 Y CA -1.763 56.487 58.100 0.250 0.000 1.051 42 Y CB 1.922 40.514 38.460 0.220 0.000 1.259 42 Y HN 0.409 nan 8.280 nan 0.000 0.468 43 Q N 1.583 121.500 119.800 0.195 0.000 2.375 43 Q HA 0.504 4.844 4.340 0.001 0.000 0.271 43 Q C -1.560 174.355 176.000 -0.141 0.000 1.074 43 Q CA -1.005 54.697 55.803 -0.167 0.000 0.808 43 Q CB 2.442 30.960 28.738 -0.367 0.000 1.327 43 Q HN 0.740 nan 8.270 nan 0.000 0.441 44 Q N 2.808 122.478 119.800 -0.218 0.000 2.700 44 Q HA 0.258 4.598 4.340 0.001 0.000 0.249 44 Q C -1.210 174.710 176.000 -0.134 0.000 1.033 44 Q CA -0.373 55.365 55.803 -0.108 0.000 0.804 44 Q CB 1.161 29.867 28.738 -0.053 0.000 1.164 44 Q HN 0.570 nan 8.270 nan 0.000 0.500 45 K N 3.119 123.448 120.400 -0.118 0.000 2.447 45 K HA 0.138 4.459 4.320 0.001 0.000 0.281 45 K C -2.388 174.175 176.600 -0.061 0.000 1.031 45 K CA -1.340 54.890 56.287 -0.095 0.000 1.019 45 K CB 0.075 32.538 32.500 -0.063 0.000 0.918 45 K HN 0.296 nan 8.250 nan 0.000 0.476 46 P HA -0.245 nan 4.420 nan 0.000 0.266 46 P C 0.521 177.805 177.300 -0.027 0.000 1.126 46 P CA 1.506 64.584 63.100 -0.037 0.000 0.751 46 P CB 0.140 31.818 31.700 -0.036 0.000 0.719 47 G N 1.183 109.971 108.800 -0.020 0.000 2.179 47 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 47 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 47 G C -0.011 174.880 174.900 -0.015 0.000 1.010 47 G CA 0.069 45.161 45.100 -0.014 0.000 0.736 47 G HN 0.628 nan 8.290 nan 0.000 0.513 48 Q N -0.809 118.981 119.800 -0.017 0.000 2.552 48 Q HA 0.632 4.973 4.340 0.001 0.000 0.289 48 Q C 0.046 176.039 176.000 -0.011 0.000 1.097 48 Q CA -0.294 55.501 55.803 -0.015 0.000 0.812 48 Q CB 1.737 30.464 28.738 -0.018 0.000 1.460 48 Q HN 0.582 nan 8.270 nan 0.000 0.452 49 S N 0.533 116.229 115.700 -0.005 0.000 2.411 49 S HA 0.404 4.874 4.470 0.001 0.000 0.294 49 S C -2.429 172.187 174.600 0.026 0.000 1.115 49 S CA -1.187 57.014 58.200 0.002 0.000 1.071 49 S CB 0.321 63.524 63.200 0.005 0.000 0.967 49 S HN 0.271 nan 8.310 nan 0.000 0.488 50 P HA -0.083 nan 4.420 nan 0.000 0.275 50 P C -0.404 176.984 177.300 0.147 0.000 1.212 50 P CA 0.473 63.635 63.100 0.102 0.000 0.793 50 P CB 0.328 32.092 31.700 0.107 0.000 0.820 51 K N 0.620 121.123 120.400 0.171 0.000 2.422 51 K HA 0.427 4.748 4.320 0.001 0.000 0.251 51 K C -1.061 175.577 176.600 0.064 0.000 0.933 51 K CA -0.900 55.451 56.287 0.106 0.000 0.798 51 K CB 2.224 34.736 32.500 0.020 0.000 1.238 51 K HN 0.263 nan 8.250 nan 0.000 0.428 52 V N 3.498 123.375 119.914 -0.061 0.000 2.649 52 V HA 0.183 4.303 4.120 0.001 0.000 0.292 52 V C -0.070 175.921 176.094 -0.172 0.000 1.055 52 V CA 0.052 62.188 62.300 -0.272 0.000 1.023 52 V CB 0.713 32.358 31.823 -0.298 0.000 0.992 52 V HN 0.687 nan 8.190 nan 0.000 0.480 53 L N 5.848 126.976 121.223 -0.158 0.000 2.666 53 L HA 0.537 4.877 4.340 0.001 0.000 0.184 53 L C 0.284 177.068 176.870 -0.145 0.000 1.092 53 L CA 0.821 55.570 54.840 -0.152 0.000 0.857 53 L CB 0.144 42.164 42.059 -0.065 0.000 1.281 53 L HN 0.510 nan 8.230 nan 0.000 0.489 54 I N -0.535 120.027 120.570 -0.014 0.000 2.646 54 I HA 0.345 4.515 4.170 0.001 0.000 0.299 54 I C -0.528 175.569 176.117 -0.032 0.000 1.036 54 I CA -0.791 60.480 61.300 -0.049 0.000 1.074 54 I CB 1.382 39.483 38.000 0.169 0.000 1.258 54 I HN 0.223 nan 8.210 nan 0.000 0.430 55 Y N 0.396 120.775 120.300 0.132 0.000 2.876 55 Y HA 0.490 5.041 4.550 0.001 0.000 0.317 55 Y C -0.230 175.847 175.900 0.295 0.000 1.369 55 Y CA -1.295 56.867 58.100 0.102 0.000 1.101 55 Y CB 0.412 38.845 38.460 -0.045 0.000 1.346 55 Y HN 0.472 nan 8.280 nan 0.000 0.505 56 W N 1.463 123.088 121.300 0.541 0.000 7.219 56 W HA -0.339 4.321 4.660 -0.000 0.000 0.394 56 W C 1.162 177.846 176.519 0.275 0.000 1.401 56 W CA 2.780 60.355 57.345 0.383 0.000 1.162 56 W CB -1.687 28.030 29.460 0.427 0.000 2.528 56 W HN 1.381 nan 8.180 nan 0.000 1.702 57 A N -2.602 120.478 122.820 0.434 0.000 2.097 57 A HA -0.380 3.940 4.320 0.001 0.000 0.229 57 A C 1.576 179.369 177.584 0.348 0.000 0.571 57 A CA 3.179 55.437 52.037 0.369 0.000 1.156 57 A CB -1.983 17.255 19.000 0.397 0.000 1.413 57 A HN 1.224 nan 8.150 nan 0.000 0.705 58 S N -1.915 113.946 115.700 0.269 0.000 2.787 58 S HA 0.388 4.858 4.470 0.001 0.000 0.255 58 S C 0.268 174.931 174.600 0.104 0.000 1.051 58 S CA 0.956 59.264 58.200 0.181 0.000 1.124 58 S CB 0.073 63.361 63.200 0.145 0.000 1.104 58 S HN 1.110 nan 8.310 nan 0.000 0.623 59 T N 3.647 118.272 114.554 0.118 0.000 2.794 59 T HA 0.354 4.705 4.350 0.001 0.000 0.304 59 T C -0.025 174.362 174.700 -0.521 0.000 0.973 59 T CA -0.477 61.615 62.100 -0.013 0.000 0.972 59 T CB 0.770 69.870 68.868 0.385 0.000 0.952 59 T HN 0.389 nan 8.240 nan 0.000 0.509 60 R N 2.150 122.458 120.500 -0.319 0.000 2.774 60 R HA 0.222 4.563 4.340 0.001 0.000 0.269 60 R C 0.315 176.392 176.300 -0.372 0.000 1.068 60 R CA -0.294 55.605 56.100 -0.336 0.000 1.180 60 R CB 0.568 30.791 30.300 -0.128 0.000 1.077 60 R HN 0.608 nan 8.270 nan 0.000 0.513 61 E N 0.523 120.566 120.200 -0.261 0.000 2.446 61 E HA 0.199 4.549 4.350 0.001 0.000 0.251 61 E C -1.143 175.436 176.600 -0.037 0.000 1.087 61 E CA -0.625 55.719 56.400 -0.093 0.000 0.937 61 E CB 1.128 30.788 29.700 -0.066 0.000 1.254 61 E HN 0.596 nan 8.360 nan 0.000 0.479 62 S N -0.154 115.554 115.700 0.012 0.000 2.548 62 S HA 0.525 4.995 4.470 0.001 0.000 0.277 62 S C 1.037 175.630 174.600 -0.012 0.000 1.315 62 S CA 0.029 58.234 58.200 0.008 0.000 1.050 62 S CB 0.753 63.969 63.200 0.028 0.000 0.918 62 S HN 1.197 nan 8.310 nan 0.000 0.497 63 G N 1.428 110.223 108.800 -0.008 0.000 2.317 63 G HA2 -0.286 3.674 3.960 0.001 0.000 0.227 63 G HA3 -0.286 3.674 3.960 0.001 0.000 0.227 63 G C 0.149 175.035 174.900 -0.024 0.000 1.042 63 G CA -0.242 44.851 45.100 -0.011 0.000 0.623 63 G HN 1.435 nan 8.290 nan 0.000 0.509 64 V N 3.812 123.687 119.914 -0.065 0.000 2.568 64 V HA 0.185 4.306 4.120 0.001 0.000 0.270 64 V C -1.322 174.759 176.094 -0.022 0.000 0.963 64 V CA 0.217 62.439 62.300 -0.130 0.000 1.161 64 V CB -0.190 31.533 31.823 -0.168 0.000 0.969 64 V HN 0.309 nan 8.190 nan 0.000 0.464 65 P HA -0.106 nan 4.420 nan 0.000 0.252 65 P C 0.717 178.180 177.300 0.272 0.000 1.136 65 P CA 0.581 63.822 63.100 0.236 0.000 0.778 65 P CB 0.104 32.030 31.700 0.376 0.000 0.722 66 D N 4.197 124.672 120.400 0.125 0.000 2.286 66 D HA -0.317 4.323 4.640 0.001 0.000 0.195 66 D C 1.388 177.734 176.300 0.077 0.000 1.012 66 D CA 1.353 55.401 54.000 0.081 0.000 0.901 66 D CB -0.509 40.317 40.800 0.043 0.000 0.903 66 D HN 0.515 nan 8.370 nan 0.000 0.451 67 R N 0.259 120.801 120.500 0.070 0.000 2.357 67 R HA -0.002 4.338 4.340 0.001 0.000 0.202 67 R C -0.301 175.881 176.300 -0.195 0.000 1.047 67 R CA 0.287 56.347 56.100 -0.066 0.000 1.034 67 R CB -0.616 29.605 30.300 -0.131 0.000 0.875 67 R HN 0.218 nan 8.270 nan 0.000 0.473 68 F N 1.293 121.201 119.950 -0.069 0.000 2.450 68 F HA 0.327 4.855 4.527 0.001 0.000 0.332 68 F C 0.138 175.875 175.800 -0.104 0.000 1.093 68 F CA -0.716 57.220 58.000 -0.107 0.000 1.003 68 F CB 2.215 41.156 39.000 -0.099 0.000 1.151 68 F HN -0.146 nan 8.300 nan 0.000 0.474 69 T N 0.469 115.033 114.554 0.017 0.000 3.078 69 T HA 0.442 4.792 4.350 0.001 0.000 0.328 69 T C -0.178 174.487 174.700 -0.059 0.000 0.987 69 T CA -0.915 61.170 62.100 -0.024 0.000 1.049 69 T CB 0.970 69.811 68.868 -0.045 0.000 1.011 69 T HN 0.873 nan 8.240 nan 0.000 0.463 70 G N 2.712 111.503 108.800 -0.015 0.000 2.351 70 G HA2 0.564 4.525 3.960 0.001 0.000 0.287 70 G HA3 0.564 4.525 3.960 0.001 0.000 0.287 70 G C -0.151 174.797 174.900 0.080 0.000 1.159 70 G CA -0.548 44.567 45.100 0.025 0.000 0.929 70 G HN 0.615 nan 8.290 nan 0.000 0.435 71 R N 0.801 121.365 120.500 0.106 0.000 2.950 71 R HA 0.822 5.162 4.340 0.001 0.000 0.253 71 R C 0.063 176.480 176.300 0.195 0.000 1.168 71 R CA 0.035 56.203 56.100 0.112 0.000 1.014 71 R CB 2.173 32.502 30.300 0.048 0.000 1.228 71 R HN 1.102 nan 8.270 nan 0.000 0.487 72 G N 0.029 108.901 108.800 0.119 0.000 2.587 72 G HA2 0.173 4.133 3.960 0.001 0.000 0.686 72 G HA3 0.173 4.133 3.960 0.001 0.000 0.686 72 G C -1.131 173.749 174.900 -0.033 0.000 1.236 72 G CA -0.203 44.941 45.100 0.073 0.000 0.820 72 G HN 0.663 nan 8.290 nan 0.000 0.645 73 S N -0.439 115.031 115.700 -0.383 0.000 2.751 73 S HA 0.712 5.183 4.470 0.001 0.000 0.289 73 S C 1.012 175.342 174.600 -0.450 0.000 0.965 73 S CA 1.277 59.297 58.200 -0.300 0.000 0.855 73 S CB 0.685 63.818 63.200 -0.112 0.000 1.068 73 S HN 3.259 nan 8.310 nan 0.000 0.462 74 G N 2.543 111.142 108.800 -0.336 0.000 4.933 74 G HA2 -0.207 3.753 3.960 0.001 0.000 0.285 74 G HA3 -0.207 3.753 3.960 0.001 0.000 0.285 74 G C 0.809 175.614 174.900 -0.158 0.000 1.596 74 G CA 1.236 46.187 45.100 -0.250 0.000 1.081 74 G HN 2.052 nan 8.290 nan 0.000 0.710 75 T N 0.014 114.434 114.554 -0.224 0.000 3.328 75 T HA 0.331 4.681 4.350 0.001 0.000 0.297 75 T C -1.164 173.586 174.700 0.083 0.000 0.882 75 T CA 1.171 63.344 62.100 0.122 0.000 0.906 75 T CB 0.250 69.159 68.868 0.068 0.000 1.210 75 T HN 0.387 nan 8.240 nan 0.000 0.631 76 D N 1.158 121.360 120.400 -0.329 0.000 2.344 76 D HA 0.651 5.291 4.640 0.001 0.000 0.239 76 D C -0.890 175.161 176.300 -0.415 0.000 1.064 76 D CA 0.039 53.943 54.000 -0.160 0.000 0.829 76 D CB 0.887 41.616 40.800 -0.118 0.000 1.129 76 D HN 0.335 nan 8.370 nan 0.000 0.506 77 F N -0.116 119.916 119.950 0.137 0.000 2.643 77 F HA 0.625 5.152 4.527 0.000 0.000 0.314 77 F C 0.070 176.025 175.800 0.259 0.000 1.096 77 F CA -1.079 57.042 58.000 0.202 0.000 0.953 77 F CB 2.290 41.450 39.000 0.267 0.000 1.345 77 F HN 0.043 nan 8.300 nan 0.000 0.468 78 T N 0.297 115.085 114.554 0.391 0.000 3.071 78 T HA 0.572 4.923 4.350 0.001 0.000 0.311 78 T C -1.516 173.159 174.700 -0.041 0.000 1.042 78 T CA -0.664 61.525 62.100 0.149 0.000 1.028 78 T CB 1.471 70.362 68.868 0.039 0.000 1.068 78 T HN 0.638 nan 8.240 nan 0.000 0.451 79 L N 2.463 123.415 121.223 -0.450 0.000 2.312 79 L HA 0.793 5.134 4.340 0.001 0.000 0.281 79 L C -0.323 176.245 176.870 -0.503 0.000 1.070 79 L CA 0.501 54.806 54.840 -0.891 0.000 0.805 79 L CB 1.457 42.252 42.059 -2.106 0.000 1.174 79 L HN 0.913 nan 8.230 nan 0.000 0.434 80 T N 6.082 120.431 114.554 -0.343 0.000 2.876 80 T HA 0.662 5.012 4.350 0.001 0.000 0.289 80 T C -0.743 173.765 174.700 -0.320 0.000 1.014 80 T CA -0.221 61.712 62.100 -0.278 0.000 0.986 80 T CB 1.000 69.756 68.868 -0.186 0.000 1.021 80 T HN 0.489 nan 8.240 nan 0.000 0.458 81 I N 3.121 123.470 120.570 -0.369 0.000 2.500 81 I HA 0.332 4.503 4.170 0.001 0.000 0.286 81 I C 0.129 176.057 176.117 -0.315 0.000 1.063 81 I CA -0.669 60.339 61.300 -0.487 0.000 1.062 81 I CB 1.919 39.515 38.000 -0.672 0.000 1.223 81 I HN 0.631 nan 8.210 nan 0.000 0.435 82 S N 3.139 118.685 115.700 -0.256 0.000 2.617 82 S HA 0.500 4.971 4.470 0.001 0.000 0.283 82 S C 0.776 175.282 174.600 -0.157 0.000 1.189 82 S CA 0.185 58.281 58.200 -0.174 0.000 1.036 82 S CB 1.702 64.820 63.200 -0.136 0.000 1.014 82 S HN 1.120 nan 8.310 nan 0.000 0.522 83 S N 0.079 115.711 115.700 -0.114 0.000 2.981 83 S HA -0.219 4.252 4.470 0.001 0.000 0.274 83 S C 0.260 174.801 174.600 -0.098 0.000 1.297 83 S CA 0.435 58.581 58.200 -0.091 0.000 1.266 83 S CB -2.671 60.483 63.200 -0.077 0.000 1.542 83 S HN 1.822 nan 8.310 nan 0.000 0.674 84 V N 2.619 122.454 119.914 -0.132 0.000 3.205 84 V HA -0.182 3.939 4.120 0.001 0.000 0.275 84 V C 0.828 176.873 176.094 -0.083 0.000 1.469 84 V CA 1.733 63.953 62.300 -0.133 0.000 1.464 84 V CB -0.275 31.480 31.823 -0.112 0.000 0.804 84 V HN 0.708 nan 8.190 nan 0.000 0.417 85 Q N 4.307 124.064 119.800 -0.072 0.000 2.257 85 Q HA 0.470 4.810 4.340 0.001 0.000 0.255 85 Q C 1.193 177.194 176.000 0.003 0.000 0.920 85 Q CA 0.170 55.956 55.803 -0.028 0.000 0.927 85 Q CB 1.688 30.417 28.738 -0.014 0.000 1.229 85 Q HN 0.868 nan 8.270 nan 0.000 0.433 86 A N 2.470 125.290 122.820 0.000 0.000 2.298 86 A HA -0.234 4.087 4.320 0.001 0.000 0.215 86 A C 1.625 179.223 177.584 0.024 0.000 1.193 86 A CA 1.506 53.549 52.037 0.010 0.000 0.697 86 A CB -0.350 18.647 19.000 -0.005 0.000 0.774 86 A HN 0.840 nan 8.150 nan 0.000 0.492 87 E N 0.155 120.376 120.200 0.035 0.000 2.333 87 E HA -0.155 4.195 4.350 0.001 0.000 0.198 87 E C -0.118 176.531 176.600 0.082 0.000 1.007 87 E CA 1.024 57.456 56.400 0.053 0.000 0.845 87 E CB -0.009 29.732 29.700 0.068 0.000 0.766 87 E HN 0.659 nan 8.360 nan 0.000 0.507 88 D N 0.493 120.952 120.400 0.098 0.000 2.615 88 D HA 0.004 4.644 4.640 0.001 0.000 0.236 88 D C 0.411 176.786 176.300 0.125 0.000 1.233 88 D CA -0.073 54.019 54.000 0.154 0.000 0.829 88 D CB 0.490 41.438 40.800 0.247 0.000 1.024 88 D HN 0.038 nan 8.370 nan 0.000 0.490 89 Q N 0.821 120.658 119.800 0.062 0.000 2.591 89 Q HA 0.029 4.369 4.340 0.001 0.000 0.219 89 Q C 0.655 176.665 176.000 0.016 0.000 0.981 89 Q CA 0.088 55.918 55.803 0.045 0.000 0.945 89 Q CB -0.131 28.613 28.738 0.011 0.000 0.985 89 Q HN 0.368 nan 8.270 nan 0.000 0.542 90 A N -1.100 121.708 122.820 -0.021 0.000 2.250 90 A HA 0.524 4.844 4.320 0.001 0.000 0.283 90 A C -0.291 177.138 177.584 -0.258 0.000 1.206 90 A CA -0.569 51.360 52.037 -0.180 0.000 0.840 90 A CB 0.695 19.529 19.000 -0.277 0.000 1.220 90 A HN 0.091 nan 8.150 nan 0.000 0.505 91 V N -1.367 118.301 119.914 -0.410 0.000 2.919 91 V HA 0.505 4.625 4.120 0.001 0.000 0.316 91 V C -1.346 174.312 176.094 -0.727 0.000 1.077 91 V CA -0.393 61.685 62.300 -0.370 0.000 0.977 91 V CB 1.386 33.014 31.823 -0.325 0.000 1.039 91 V HN 0.682 nan 8.190 nan 0.000 0.441 92 Y N 1.193 121.411 120.300 -0.137 0.000 2.376 92 Y HA 0.689 5.240 4.550 0.000 0.000 0.340 92 Y C -0.512 175.363 175.900 -0.041 0.000 0.965 92 Y CA -0.836 57.265 58.100 0.001 0.000 1.078 92 Y CB 1.295 39.867 38.460 0.186 0.000 1.193 92 Y HN 0.492 nan 8.280 nan 0.000 0.452 93 Y N 0.819 121.353 120.300 0.391 0.000 2.602 93 Y HA 0.616 5.166 4.550 0.001 0.000 0.330 93 Y C -0.038 175.979 175.900 0.196 0.000 1.114 93 Y CA -1.246 57.003 58.100 0.249 0.000 1.182 93 Y CB 1.720 40.238 38.460 0.097 0.000 1.305 93 Y HN 0.708 nan 8.280 nan 0.000 0.502 94 c N 0.881 119.536 118.600 0.092 0.000 2.316 94 c HA 0.656 5.226 4.570 0.001 0.000 0.324 94 c C -0.585 173.392 174.090 -0.189 0.000 1.226 94 c CA -1.325 54.785 56.329 -0.366 0.000 1.450 94 c CB -0.063 41.888 42.510 -0.932 0.000 2.123 94 c HN 0.859 nan 8.230 nan 0.000 0.454 95 K N 2.414 122.716 120.400 -0.163 0.000 2.106 95 K HA 0.638 4.958 4.320 0.001 0.000 0.246 95 K C -0.410 175.989 176.600 -0.335 0.000 0.987 95 K CA -0.160 55.876 56.287 -0.418 0.000 0.904 95 K CB 1.223 33.263 32.500 -0.768 0.000 1.071 95 K HN 0.914 nan 8.250 nan 0.000 0.453 96 Q N 0.671 120.283 119.800 -0.314 0.000 2.321 96 Q HA 0.512 4.852 4.340 0.001 0.000 0.270 96 Q C -1.309 174.615 176.000 -0.128 0.000 1.032 96 Q CA -0.587 55.112 55.803 -0.174 0.000 0.784 96 Q CB 2.043 30.706 28.738 -0.124 0.000 1.264 96 Q HN 0.522 nan 8.270 nan 0.000 0.448 97 A N 2.739 125.539 122.820 -0.033 0.000 2.594 97 A HA 0.178 4.498 4.320 0.001 0.000 0.287 97 A C 0.227 177.909 177.584 0.162 0.000 1.227 97 A CA -0.274 51.755 52.037 -0.013 0.000 0.952 97 A CB -0.382 18.548 19.000 -0.118 0.000 1.161 97 A HN 0.832 nan 8.150 nan 0.000 0.524 98 Y N 0.484 120.859 120.300 0.125 0.000 2.243 98 Y HA 0.249 4.800 4.550 0.001 0.000 0.293 98 Y C 0.010 175.974 175.900 0.108 0.000 1.124 98 Y CA 0.715 58.937 58.100 0.202 0.000 1.159 98 Y CB 0.417 38.944 38.460 0.112 0.000 1.008 98 Y HN 0.204 nan 8.280 nan 0.000 0.527 99 I N 3.592 124.190 120.570 0.048 0.000 2.531 99 I HA 0.275 4.445 4.170 0.001 0.000 0.283 99 I C -2.759 173.335 176.117 -0.039 0.000 1.083 99 I CA -3.026 58.222 61.300 -0.086 0.000 1.071 99 I CB 1.369 39.308 38.000 -0.102 0.000 1.210 99 I HN -0.012 nan 8.210 nan 0.000 0.450 100 P HA 0.196 nan 4.420 nan 0.000 0.271 100 P C -2.479 174.799 177.300 -0.037 0.000 1.216 100 P CA -0.989 62.086 63.100 -0.043 0.000 0.776 100 P CB -0.114 31.561 31.700 -0.042 0.000 0.881 101 P HA 0.107 nan 4.420 nan 0.000 0.267 101 P C 0.329 177.589 177.300 -0.067 0.000 1.209 101 P CA 0.118 63.193 63.100 -0.041 0.000 0.763 101 P CB 0.634 32.316 31.700 -0.031 0.000 0.816 102 L N 3.169 124.335 121.223 -0.096 0.000 2.516 102 L HA 0.135 4.476 4.340 0.001 0.000 0.288 102 L C 1.147 177.907 176.870 -0.184 0.000 1.246 102 L CA 0.935 55.673 54.840 -0.170 0.000 0.844 102 L CB -0.260 41.676 42.059 -0.205 0.000 1.106 102 L HN 0.598 nan 8.230 nan 0.000 0.509 103 T N -1.313 113.076 114.554 -0.274 0.000 2.932 103 T HA 0.623 4.973 4.350 0.001 0.000 0.318 103 T C -0.746 173.794 174.700 -0.266 0.000 1.265 103 T CA -0.808 61.181 62.100 -0.185 0.000 1.036 103 T CB 1.376 70.193 68.868 -0.086 0.000 1.209 103 T HN 0.183 nan 8.240 nan 0.000 0.484 104 F N 0.424 120.286 119.950 -0.147 0.000 2.585 104 F HA 0.822 5.349 4.527 0.001 0.000 0.350 104 F C 1.241 176.971 175.800 -0.117 0.000 1.074 104 F CA -0.811 57.093 58.000 -0.161 0.000 1.032 104 F CB 0.959 39.812 39.000 -0.245 0.000 1.330 104 F HN 0.981 nan 8.300 nan 0.000 0.495 105 G N -0.633 108.265 108.800 0.163 0.000 2.451 105 G HA2 0.461 4.421 3.960 0.001 0.000 0.303 105 G HA3 0.461 4.421 3.960 0.001 0.000 0.303 105 G C 0.463 175.458 174.900 0.158 0.000 1.166 105 G CA -0.282 44.896 45.100 0.130 0.000 0.884 105 G HN 0.892 nan 8.290 nan 0.000 0.514 106 A N 0.030 122.934 122.820 0.140 0.000 2.186 106 A HA 0.440 4.760 4.320 0.001 0.000 0.219 106 A C 1.653 179.430 177.584 0.322 0.000 1.159 106 A CA 1.616 53.740 52.037 0.145 0.000 0.680 106 A CB -1.024 18.038 19.000 0.104 0.000 0.787 106 A HN 2.622 nan 8.150 nan 0.000 0.467 107 G N -2.671 106.379 108.800 0.417 0.000 2.712 107 G HA2 0.056 4.017 3.960 0.001 0.000 0.686 107 G HA3 0.056 4.017 3.960 0.001 0.000 0.686 107 G C -0.419 174.595 174.900 0.191 0.000 1.321 107 G CA -0.342 44.980 45.100 0.369 0.000 0.813 107 G HN 0.794 nan 8.290 nan 0.000 0.599 108 T N 1.814 116.457 114.554 0.148 0.000 2.812 108 T HA 0.551 4.902 4.350 0.001 0.000 0.282 108 T C 0.345 175.111 174.700 0.111 0.000 0.990 108 T CA -0.545 61.640 62.100 0.142 0.000 0.960 108 T CB 1.716 70.694 68.868 0.183 0.000 0.948 108 T HN 0.745 nan 8.240 nan 0.000 0.438 109 K N 2.852 123.301 120.400 0.081 0.000 2.174 109 K HA 0.557 4.878 4.320 0.001 0.000 0.275 109 K C -1.092 175.566 176.600 0.097 0.000 1.015 109 K CA -0.771 55.558 56.287 0.070 0.000 0.933 109 K CB 0.587 33.118 32.500 0.051 0.000 1.025 109 K HN 0.389 nan 8.250 nan 0.000 0.463 110 L N 3.729 125.022 121.223 0.116 0.000 2.490 110 L HA 0.350 4.690 4.340 0.001 0.000 0.256 110 L C -1.167 175.768 176.870 0.108 0.000 1.089 110 L CA -0.013 54.902 54.840 0.125 0.000 0.916 110 L CB 1.193 43.366 42.059 0.191 0.000 1.188 110 L HN 0.735 nan 8.230 nan 0.000 0.476 111 E N 1.665 121.926 120.200 0.101 0.000 2.280 111 E HA 0.560 4.911 4.350 0.001 0.000 0.261 111 E C -1.060 175.606 176.600 0.110 0.000 1.088 111 E CA -0.692 55.787 56.400 0.131 0.000 0.915 111 E CB 1.576 31.389 29.700 0.189 0.000 1.141 111 E HN 0.420 nan 8.360 nan 0.000 0.433 112 L N 0.756 122.050 121.223 0.119 0.000 2.299 112 L HA 0.432 4.772 4.340 0.001 0.000 0.268 112 L C -0.770 176.132 176.870 0.053 0.000 1.012 112 L CA -0.368 54.506 54.840 0.057 0.000 0.816 112 L CB 1.348 43.414 42.059 0.011 0.000 1.355 112 L HN 0.286 nan 8.230 nan 0.000 0.457 113 K N 1.095 121.481 120.400 -0.023 0.000 2.502 113 K HA 0.485 4.806 4.320 0.001 0.000 0.254 113 K C -1.000 175.452 176.600 -0.247 0.000 0.947 113 K CA -0.655 55.611 56.287 -0.035 0.000 0.834 113 K CB 2.027 34.574 32.500 0.078 0.000 1.112 113 K HN 0.543 nan 8.250 nan 0.000 0.427 114 R N 0.948 121.049 120.500 -0.664 0.000 3.084 114 R HA 0.733 5.073 4.340 0.001 0.000 0.234 114 R C -0.721 175.412 176.300 -0.278 0.000 1.433 114 R CA -0.848 55.001 56.100 -0.418 0.000 1.053 114 R CB 0.753 30.772 30.300 -0.469 0.000 1.449 114 R HN 0.420 nan 8.270 nan 0.000 0.505 115 A N 1.130 123.873 122.820 -0.127 0.000 2.371 115 A HA 0.251 4.571 4.320 0.001 0.000 0.257 115 A C -0.653 177.022 177.584 0.152 0.000 1.089 115 A CA -0.512 51.543 52.037 0.029 0.000 0.794 115 A CB 0.092 19.100 19.000 0.015 0.000 1.029 115 A HN 0.732 nan 8.150 nan 0.000 0.488 116 D N -0.045 120.489 120.400 0.223 0.000 2.341 116 D HA 0.420 5.060 4.640 0.001 0.000 0.235 116 D C 0.181 176.585 176.300 0.173 0.000 1.265 116 D CA 1.835 55.989 54.000 0.256 0.000 0.888 116 D CB 0.435 41.316 40.800 0.133 0.000 1.192 116 D HN 0.940 nan 8.370 nan 0.000 0.462 117 A N -0.356 122.553 122.820 0.148 0.000 2.560 117 A HA 0.620 4.940 4.320 0.001 0.000 0.300 117 A C -1.210 176.377 177.584 0.005 0.000 1.062 117 A CA -0.381 51.713 52.037 0.094 0.000 0.767 117 A CB 0.884 19.979 19.000 0.159 0.000 1.288 117 A HN 0.557 nan 8.150 nan 0.000 0.396 118 A N 3.839 126.622 122.820 -0.061 0.000 2.306 118 A HA 0.892 5.212 4.320 0.001 0.000 0.314 118 A C -1.970 175.589 177.584 -0.041 0.000 1.164 118 A CA -1.640 50.306 52.037 -0.151 0.000 0.822 118 A CB -0.084 18.824 19.000 -0.152 0.000 1.130 118 A HN 0.684 nan 8.150 nan 0.000 0.496 119 P HA 0.060 nan 4.420 nan 0.000 0.271 119 P C -0.373 176.960 177.300 0.056 0.000 1.228 119 P CA 0.335 63.454 63.100 0.033 0.000 0.797 119 P CB 0.216 31.873 31.700 -0.072 0.000 0.914 120 T N -0.405 114.209 114.554 0.099 0.000 3.241 120 T HA 0.254 4.605 4.350 0.001 0.000 0.387 120 T C 0.008 174.762 174.700 0.090 0.000 1.451 120 T CA -0.572 61.573 62.100 0.076 0.000 1.363 120 T CB -0.249 68.674 68.868 0.092 0.000 1.074 120 T HN 0.129 nan 8.240 nan 0.000 0.598 121 V N 3.498 123.445 119.914 0.055 0.000 2.678 121 V HA 0.152 4.272 4.120 0.001 0.000 0.304 121 V C 0.672 176.794 176.094 0.046 0.000 1.086 121 V CA 0.271 62.600 62.300 0.049 0.000 1.246 121 V CB -0.532 31.288 31.823 -0.004 0.000 0.861 121 V HN 0.981 nan 8.190 nan 0.000 0.491 122 S N 5.468 121.223 115.700 0.092 0.000 2.668 122 S HA 0.686 5.156 4.470 0.001 0.000 0.277 122 S C -0.866 173.768 174.600 0.057 0.000 1.170 122 S CA -0.693 57.493 58.200 -0.023 0.000 0.994 122 S CB 1.566 64.780 63.200 0.024 0.000 1.051 122 S HN 0.675 nan 8.310 nan 0.000 0.484 123 I N 3.043 123.530 120.570 -0.138 0.000 2.607 123 I HA 0.812 4.983 4.170 0.001 0.000 0.305 123 I C -1.768 174.215 176.117 -0.224 0.000 0.995 123 I CA -1.181 60.182 61.300 0.106 0.000 1.148 123 I CB 1.059 39.171 38.000 0.187 0.000 1.323 123 I HN 0.708 nan 8.210 nan 0.000 0.461 124 F N 4.976 125.061 119.950 0.225 0.000 2.601 124 F HA 0.590 5.117 4.527 0.001 0.000 0.309 124 F C -2.493 173.357 175.800 0.084 0.000 1.089 124 F CA -2.385 55.660 58.000 0.076 0.000 0.940 124 F CB 1.136 40.136 39.000 -0.001 0.000 1.273 124 F HN 0.218 nan 8.300 nan 0.000 0.450 125 P HA 0.319 nan 4.420 nan 0.000 0.276 125 P C -2.486 174.787 177.300 -0.045 0.000 1.252 125 P CA -1.087 61.952 63.100 -0.101 0.000 0.802 125 P CB 0.255 31.674 31.700 -0.468 0.000 1.035 126 P HA 0.005 nan 4.420 nan 0.000 0.271 126 P C -0.252 176.965 177.300 -0.138 0.000 1.233 126 P CA 0.291 63.269 63.100 -0.202 0.000 0.795 126 P CB 0.194 31.617 31.700 -0.462 0.000 0.936 127 S N -1.662 113.965 115.700 -0.122 0.000 2.689 127 S HA 0.416 4.886 4.470 0.001 0.000 0.306 127 S C 1.232 175.787 174.600 -0.074 0.000 1.104 127 S CA 0.094 58.245 58.200 -0.083 0.000 0.973 127 S CB 1.065 64.221 63.200 -0.073 0.000 1.121 127 S HN 0.449 nan 8.310 nan 0.000 0.523 128 S N 1.204 116.874 115.700 -0.050 0.000 2.380 128 S HA -0.209 4.261 4.470 0.001 0.000 0.217 128 S C 1.467 176.040 174.600 -0.045 0.000 1.036 128 S CA 1.556 59.733 58.200 -0.038 0.000 1.050 128 S CB -1.457 61.728 63.200 -0.025 0.000 1.016 128 S HN 0.795 nan 8.310 nan 0.000 0.419 129 E N 1.355 121.530 120.200 -0.042 0.000 2.245 129 E HA -0.257 4.093 4.350 0.001 0.000 0.217 129 E C 1.901 178.473 176.600 -0.047 0.000 1.069 129 E CA 1.878 58.254 56.400 -0.040 0.000 0.877 129 E CB -0.397 29.278 29.700 -0.042 0.000 0.757 129 E HN 0.749 nan 8.360 nan 0.000 0.464 130 Q N -0.145 119.617 119.800 -0.064 0.000 2.253 130 Q HA 0.062 4.403 4.340 0.001 0.000 0.210 130 Q C 0.836 176.786 176.000 -0.083 0.000 0.907 130 Q CA -0.050 55.707 55.803 -0.076 0.000 0.948 130 Q CB 0.093 28.771 28.738 -0.100 0.000 1.033 130 Q HN 0.352 nan 8.270 nan 0.000 0.471 131 L N -1.520 119.666 121.223 -0.061 0.000 2.500 131 L HA 0.140 4.480 4.340 0.001 0.000 0.219 131 L C 1.060 177.914 176.870 -0.027 0.000 1.057 131 L CA 0.312 55.126 54.840 -0.044 0.000 0.854 131 L CB 0.379 42.421 42.059 -0.028 0.000 1.078 131 L HN -0.020 nan 8.230 nan 0.000 0.480 132 T N 1.629 116.168 114.554 -0.026 0.000 4.029 132 T HA 0.170 4.521 4.350 0.001 0.000 0.226 132 T C 0.117 174.803 174.700 -0.022 0.000 0.838 132 T CA 0.168 62.256 62.100 -0.019 0.000 0.907 132 T CB -0.809 68.048 68.868 -0.019 0.000 1.296 132 T HN 0.416 nan 8.240 nan 0.000 0.711 133 S N -0.836 114.849 115.700 -0.024 0.000 2.604 133 S HA 0.430 4.901 4.470 0.001 0.000 0.296 133 S C 0.005 174.590 174.600 -0.025 0.000 1.097 133 S CA -1.038 57.148 58.200 -0.025 0.000 0.883 133 S CB 0.423 63.606 63.200 -0.030 0.000 1.081 133 S HN 0.335 nan 8.310 nan 0.000 0.448 134 G N 1.046 109.836 108.800 -0.017 0.000 2.635 134 G HA2 0.495 4.455 3.960 0.001 0.000 0.289 134 G HA3 0.495 4.455 3.960 0.001 0.000 0.289 134 G C 0.616 175.502 174.900 -0.023 0.000 0.705 134 G CA 0.305 45.397 45.100 -0.013 0.000 2.034 134 G HN 1.570 nan 8.290 nan 0.000 0.519 135 G N -0.746 108.032 108.800 -0.036 0.000 2.325 135 G HA2 0.736 4.696 3.960 0.001 0.000 0.297 135 G HA3 0.736 4.696 3.960 0.001 0.000 0.297 135 G C -1.182 173.653 174.900 -0.109 0.000 1.448 135 G CA 0.073 45.139 45.100 -0.056 0.000 0.838 135 G HN 1.500 nan 8.290 nan 0.000 0.579 136 A N -0.632 122.097 122.820 -0.151 0.000 2.594 136 A HA 1.020 5.340 4.320 0.001 0.000 0.295 136 A C -0.355 177.086 177.584 -0.238 0.000 1.071 136 A CA 0.190 52.058 52.037 -0.282 0.000 0.685 136 A CB 1.658 20.351 19.000 -0.512 0.000 1.285 136 A HN 2.379 nan 8.150 nan 0.000 0.405 137 S N 0.081 115.634 115.700 -0.244 0.000 2.649 137 S HA 0.551 5.021 4.470 0.001 0.000 0.274 137 S C -1.031 173.484 174.600 -0.142 0.000 1.176 137 S CA -0.604 57.485 58.200 -0.185 0.000 0.988 137 S CB 0.806 63.935 63.200 -0.118 0.000 1.071 137 S HN 1.238 nan 8.310 nan 0.000 0.478 138 V N 3.723 123.535 119.914 -0.171 0.000 2.389 138 V HA 0.445 4.565 4.120 0.001 0.000 0.264 138 V C 0.602 176.815 176.094 0.198 0.000 1.049 138 V CA -0.532 61.770 62.300 0.004 0.000 0.932 138 V CB 0.665 32.432 31.823 -0.093 0.000 1.011 138 V HN 0.925 nan 8.190 nan 0.000 0.475 139 V N 3.342 123.461 119.914 0.342 0.000 2.539 139 V HA 0.782 4.902 4.120 0.001 0.000 0.292 139 V C -0.227 176.289 176.094 0.703 0.000 1.045 139 V CA -0.471 62.127 62.300 0.498 0.000 0.945 139 V CB 1.315 33.408 31.823 0.451 0.000 0.993 139 V HN 0.935 nan 8.190 nan 0.000 0.464 140 c N 5.254 124.252 118.600 0.663 0.000 2.698 140 c HA 0.808 5.378 4.570 0.001 0.000 0.309 140 c C -1.018 173.356 174.090 0.474 0.000 1.186 140 c CA -0.629 56.012 56.329 0.519 0.000 1.474 140 c CB 0.975 43.525 42.510 0.067 0.000 2.020 140 c HN 0.936 nan 8.230 nan 0.000 0.474 141 F N 5.584 125.657 119.950 0.205 0.000 2.716 141 F HA 0.461 4.989 4.527 0.001 0.000 0.354 141 F C -0.419 175.456 175.800 0.125 0.000 1.168 141 F CA -0.608 57.487 58.000 0.160 0.000 1.045 141 F CB 1.253 40.383 39.000 0.216 0.000 1.311 141 F HN 0.283 nan 8.300 nan 0.000 0.477 142 L N 4.927 126.222 121.223 0.121 0.000 2.312 142 L HA 0.303 4.643 4.340 0.001 0.000 0.287 142 L C 0.038 177.067 176.870 0.265 0.000 1.091 142 L CA -0.119 54.817 54.840 0.160 0.000 0.846 142 L CB -0.465 41.651 42.059 0.095 0.000 1.219 142 L HN 0.458 nan 8.230 nan 0.000 0.439 143 N N 2.094 120.947 118.700 0.256 0.000 2.478 143 N HA 0.252 4.993 4.740 0.001 0.000 0.275 143 N C -0.336 175.352 175.510 0.296 0.000 1.221 143 N CA -0.911 52.292 53.050 0.256 0.000 0.979 143 N CB 0.294 38.905 38.487 0.206 0.000 1.202 143 N HN 0.421 nan 8.380 nan 0.000 0.564 144 N N -0.132 118.690 118.700 0.203 0.000 2.752 144 N HA -0.207 4.534 4.740 0.001 0.000 0.308 144 N C -1.122 174.560 175.510 0.287 0.000 1.201 144 N CA 0.820 53.973 53.050 0.171 0.000 0.717 144 N CB -1.167 37.396 38.487 0.126 0.000 1.028 144 N HN 0.520 nan 8.380 nan 0.000 0.558 145 F N -0.567 119.497 119.950 0.190 0.000 2.693 145 F HA 0.725 5.252 4.527 0.001 0.000 0.309 145 F C -1.617 174.392 175.800 0.347 0.000 1.129 145 F CA -1.478 56.658 58.000 0.227 0.000 0.948 145 F CB 1.343 40.473 39.000 0.216 0.000 1.315 145 F HN 0.231 nan 8.300 nan 0.000 0.447 146 Y N 2.696 123.301 120.300 0.509 0.000 2.513 146 Y HA 0.674 5.224 4.550 0.001 0.000 0.340 146 Y C -3.018 173.080 175.900 0.329 0.000 1.055 146 Y CA -2.114 56.153 58.100 0.279 0.000 1.020 146 Y CB 2.998 41.538 38.460 0.134 0.000 1.301 146 Y HN 0.536 nan 8.280 nan 0.000 0.453 147 P HA 0.168 nan 4.420 nan 0.000 0.281 147 P C -0.169 177.000 177.300 -0.218 0.000 1.281 147 P CA -0.307 62.361 63.100 -0.720 0.000 0.811 147 P CB 1.726 32.892 31.700 -0.890 0.000 1.154 148 K N -0.184 119.873 120.400 -0.571 0.000 2.117 148 K HA -0.211 4.109 4.320 0.001 0.000 0.215 148 K C 0.021 176.616 176.600 -0.009 0.000 1.053 148 K CA 1.893 57.915 56.287 -0.443 0.000 0.935 148 K CB -0.587 31.576 32.500 -0.562 0.000 0.719 148 K HN 0.460 nan 8.250 nan 0.000 0.460 149 D N -0.137 120.201 120.400 -0.104 0.000 2.339 149 D HA 0.288 4.928 4.640 0.001 0.000 0.245 149 D C 0.158 176.396 176.300 -0.103 0.000 1.115 149 D CA 0.176 54.132 54.000 -0.074 0.000 0.917 149 D CB 1.046 41.751 40.800 -0.159 0.000 1.192 149 D HN 0.126 nan 8.370 nan 0.000 0.428 150 I N 0.468 121.009 120.570 -0.049 0.000 2.600 150 I HA 0.249 4.419 4.170 0.001 0.000 0.309 150 I C -1.940 174.201 176.117 0.040 0.000 1.966 150 I CA -0.416 60.803 61.300 -0.134 0.000 0.925 150 I CB 1.827 39.797 38.000 -0.050 0.000 1.481 150 I HN 0.576 nan 8.210 nan 0.000 0.652 151 N N 2.619 121.313 118.700 -0.009 0.000 2.367 151 N HA 0.667 5.408 4.740 0.001 0.000 0.278 151 N C -2.062 173.431 175.510 -0.028 0.000 1.117 151 N CA -0.402 52.664 53.050 0.027 0.000 0.867 151 N CB 2.515 41.015 38.487 0.021 0.000 1.649 151 N HN 0.265 nan 8.380 nan 0.000 0.479 152 V N 2.290 122.178 119.914 -0.044 0.000 2.628 152 V HA 0.476 4.597 4.120 0.001 0.000 0.306 152 V C -0.422 175.622 176.094 -0.083 0.000 1.045 152 V CA -0.536 61.696 62.300 -0.114 0.000 0.905 152 V CB 1.724 33.431 31.823 -0.192 0.000 0.997 152 V HN 0.601 nan 8.190 nan 0.000 0.436 153 K N 3.620 123.951 120.400 -0.115 0.000 2.604 153 K HA 0.347 4.667 4.320 0.001 0.000 0.247 153 K C -1.318 175.260 176.600 -0.036 0.000 0.956 153 K CA -0.493 55.768 56.287 -0.044 0.000 0.896 153 K CB 1.043 33.535 32.500 -0.013 0.000 1.131 153 K HN 0.629 nan 8.250 nan 0.000 0.440 154 W N 2.718 124.018 121.300 -0.000 0.000 2.086 154 W HA 0.329 4.989 4.660 0.001 0.000 0.355 154 W C 0.196 176.713 176.519 -0.004 0.000 1.313 154 W CA -0.061 57.288 57.345 0.006 0.000 1.358 154 W CB 0.859 30.330 29.460 0.019 0.000 1.166 154 W HN 0.304 nan 8.180 nan 0.000 0.630 155 K N 1.215 121.809 120.400 0.323 0.000 2.562 155 K HA 0.571 4.891 4.320 0.001 0.000 0.267 155 K C -1.535 175.105 176.600 0.066 0.000 0.938 155 K CA -0.725 55.636 56.287 0.124 0.000 0.840 155 K CB 2.197 34.723 32.500 0.043 0.000 1.390 155 K HN 0.308 nan 8.250 nan 0.000 0.428 156 I N 1.324 121.860 120.570 -0.056 0.000 2.802 156 I HA 0.147 4.317 4.170 0.001 0.000 0.298 156 I C -0.674 175.283 176.117 -0.265 0.000 1.176 156 I CA -0.563 60.608 61.300 -0.214 0.000 1.025 156 I CB 2.190 40.040 38.000 -0.251 0.000 1.243 156 I HN 0.714 nan 8.210 nan 0.000 0.424 157 D N 4.366 124.582 120.400 -0.307 0.000 2.782 157 D HA -0.226 4.414 4.640 0.001 0.000 0.230 157 D C 1.052 177.274 176.300 -0.130 0.000 1.165 157 D CA 1.936 55.816 54.000 -0.200 0.000 0.664 157 D CB -0.640 40.044 40.800 -0.194 0.000 1.056 157 D HN 1.078 nan 8.370 nan 0.000 0.423 158 G N -1.663 107.068 108.800 -0.115 0.000 2.579 158 G HA2 -0.332 3.628 3.960 0.001 0.000 0.222 158 G HA3 -0.332 3.628 3.960 0.001 0.000 0.222 158 G C 0.543 175.407 174.900 -0.060 0.000 1.201 158 G CA 0.550 45.606 45.100 -0.072 0.000 0.710 158 G HN 0.765 nan 8.290 nan 0.000 0.516 159 S N 0.867 116.520 115.700 -0.079 0.000 2.600 159 S HA 0.477 4.947 4.470 0.001 0.000 0.265 159 S C 0.426 174.999 174.600 -0.045 0.000 1.325 159 S CA 0.513 58.676 58.200 -0.061 0.000 1.002 159 S CB 1.113 64.274 63.200 -0.065 0.000 0.921 159 S HN 0.567 nan 8.310 nan 0.000 0.554 160 E N 0.463 120.656 120.200 -0.012 0.000 2.345 160 E HA 0.341 4.691 4.350 0.001 0.000 0.259 160 E C -0.561 176.052 176.600 0.021 0.000 1.117 160 E CA -0.572 55.842 56.400 0.023 0.000 0.913 160 E CB 0.652 30.368 29.700 0.027 0.000 1.057 160 E HN 0.392 nan 8.360 nan 0.000 0.432 161 R N 1.174 121.711 120.500 0.062 0.000 2.562 161 R HA 0.143 4.483 4.340 0.001 0.000 0.298 161 R C 0.290 176.626 176.300 0.060 0.000 0.961 161 R CA -0.197 55.928 56.100 0.043 0.000 0.881 161 R CB 1.128 31.444 30.300 0.028 0.000 1.159 161 R HN 0.466 nan 8.270 nan 0.000 0.450 162 Q N 1.385 121.207 119.800 0.036 0.000 2.389 162 Q HA 0.220 4.560 4.340 0.001 0.000 0.198 162 Q C -0.199 175.823 176.000 0.037 0.000 0.967 162 Q CA 1.062 56.890 55.803 0.042 0.000 0.863 162 Q CB -0.042 28.713 28.738 0.029 0.000 0.987 162 Q HN 0.638 nan 8.270 nan 0.000 0.557 163 N N -0.748 117.963 118.700 0.018 0.000 2.458 163 N HA 0.419 5.159 4.740 0.001 0.000 0.271 163 N C 0.442 175.946 175.510 -0.010 0.000 1.210 163 N CA 0.346 53.403 53.050 0.011 0.000 0.978 163 N CB 0.989 39.481 38.487 0.010 0.000 1.206 163 N HN 0.314 nan 8.380 nan 0.000 0.536 164 G N -1.032 107.758 108.800 -0.016 0.000 2.176 164 G HA2 -0.249 3.711 3.960 0.001 0.000 0.232 164 G HA3 -0.249 3.711 3.960 0.001 0.000 0.232 164 G C -0.038 174.827 174.900 -0.058 0.000 0.986 164 G CA -0.006 45.068 45.100 -0.043 0.000 0.643 164 G HN 0.482 nan 8.290 nan 0.000 0.522 165 V N 0.582 120.485 119.914 -0.019 0.000 3.003 165 V HA 0.732 4.852 4.120 0.001 0.000 0.305 165 V C 0.015 176.115 176.094 0.010 0.000 1.078 165 V CA 0.182 62.492 62.300 0.017 0.000 1.083 165 V CB 1.397 33.275 31.823 0.092 0.000 1.039 165 V HN 0.651 nan 8.190 nan 0.000 0.481 166 L N 5.667 126.897 121.223 0.013 0.000 2.588 166 L HA 0.459 4.799 4.340 0.001 0.000 0.256 166 L C -0.438 176.385 176.870 -0.078 0.000 1.083 166 L CA -0.383 54.440 54.840 -0.027 0.000 0.909 166 L CB 0.804 42.850 42.059 -0.022 0.000 1.121 166 L HN 0.471 nan 8.230 nan 0.000 0.470 167 N N 0.931 119.529 118.700 -0.170 0.000 2.408 167 N HA 0.690 5.430 4.740 0.001 0.000 0.260 167 N C -0.118 175.119 175.510 -0.456 0.000 1.242 167 N CA -0.320 52.508 53.050 -0.370 0.000 0.959 167 N CB 1.742 39.852 38.487 -0.629 0.000 1.201 167 N HN 0.407 nan 8.380 nan 0.000 0.511 168 S N -0.391 114.951 115.700 -0.597 0.000 2.584 168 S HA 0.281 4.751 4.470 0.001 0.000 0.282 168 S C -0.900 173.537 174.600 -0.273 0.000 1.138 168 S CA -0.842 57.179 58.200 -0.299 0.000 0.987 168 S CB 0.124 63.239 63.200 -0.142 0.000 1.137 168 S HN 0.461 nan 8.310 nan 0.000 0.457 169 W N 2.314 123.612 121.300 -0.002 0.000 1.707 169 W HA 0.564 5.225 4.660 0.001 0.000 0.601 169 W C 0.951 177.448 176.519 -0.036 0.000 1.890 169 W CA -0.137 57.206 57.345 -0.004 0.000 2.128 169 W CB -0.294 29.183 29.460 0.028 0.000 2.771 169 W HN 0.652 nan 8.180 nan 0.000 0.796 170 T N -1.210 113.485 114.554 0.234 0.000 2.775 170 T HA 0.081 4.431 4.350 0.001 0.000 0.320 170 T C -0.046 174.592 174.700 -0.102 0.000 1.597 170 T CA -0.667 61.455 62.100 0.037 0.000 1.022 170 T CB 1.217 70.070 68.868 -0.024 0.000 1.485 170 T HN 0.173 nan 8.240 nan 0.000 0.494 171 D N 0.787 121.106 120.400 -0.135 0.000 1.913 171 D HA 0.123 4.763 4.640 0.001 0.000 0.280 171 D C 0.365 176.381 176.300 -0.474 0.000 1.012 171 D CA 0.812 54.691 54.000 -0.202 0.000 0.892 171 D CB 0.140 40.872 40.800 -0.112 0.000 1.119 171 D HN 0.620 nan 8.370 nan 0.000 0.434 172 Q N 0.806 120.407 119.800 -0.332 0.000 3.428 172 Q HA 0.025 4.365 4.340 0.001 0.000 0.186 172 Q C -1.673 174.243 176.000 -0.141 0.000 0.793 172 Q CA -0.297 55.277 55.803 -0.381 0.000 0.903 172 Q CB 0.599 29.083 28.738 -0.424 0.000 1.510 172 Q HN 0.123 nan 8.270 nan 0.000 0.471 173 D N 1.375 121.712 120.400 -0.105 0.000 2.877 173 D HA -0.127 4.513 4.640 0.001 0.000 0.220 173 D C 0.337 176.621 176.300 -0.027 0.000 1.089 173 D CA 1.088 55.060 54.000 -0.046 0.000 0.811 173 D CB 1.138 41.923 40.800 -0.026 0.000 1.162 173 D HN 0.494 nan 8.370 nan 0.000 0.513 174 S N 2.737 118.426 115.700 -0.018 0.000 2.803 174 S HA -0.084 4.386 4.470 0.001 0.000 0.226 174 S C 1.093 175.694 174.600 0.001 0.000 0.962 174 S CA 0.198 58.395 58.200 -0.005 0.000 0.968 174 S CB -0.244 62.956 63.200 -0.000 0.000 0.786 174 S HN 0.575 nan 8.310 nan 0.000 0.527 175 K N 0.248 120.649 120.400 0.001 0.000 2.676 175 K HA 0.260 4.580 4.320 0.001 0.000 0.205 175 K C -0.235 176.367 176.600 0.004 0.000 1.084 175 K CA 0.197 56.487 56.287 0.004 0.000 1.057 175 K CB 0.415 32.920 32.500 0.009 0.000 0.791 175 K HN 0.269 nan 8.250 nan 0.000 0.484 176 D N -0.993 119.407 120.400 0.000 0.000 3.125 176 D HA -0.197 4.444 4.640 0.001 0.000 0.622 176 D C -0.220 176.074 176.300 -0.010 0.000 0.470 176 D CA 0.683 54.682 54.000 -0.002 0.000 1.092 176 D CB -1.044 39.764 40.800 0.013 0.000 1.382 176 D HN 0.220 nan 8.370 nan 0.000 0.282 177 S N -0.300 115.401 115.700 0.001 0.000 3.711 177 S HA -0.095 4.375 4.470 0.001 0.000 0.374 177 S C 0.122 174.771 174.600 0.083 0.000 0.969 177 S CA 0.858 59.074 58.200 0.026 0.000 1.198 177 S CB -3.239 59.958 63.200 -0.005 0.000 0.903 177 S HN 1.508 nan 8.310 nan 0.000 0.493 178 T N -0.998 113.620 114.554 0.107 0.000 2.879 178 T HA 0.672 5.023 4.350 0.001 0.000 0.290 178 T C -0.249 174.513 174.700 0.104 0.000 0.993 178 T CA -0.810 61.404 62.100 0.190 0.000 0.975 178 T CB 0.948 69.895 68.868 0.132 0.000 0.981 178 T HN 0.281 nan 8.240 nan 0.000 0.439 179 Y N 1.861 122.062 120.300 -0.165 0.000 2.240 179 Y HA 0.700 5.251 4.550 0.001 0.000 0.341 179 Y C 1.164 176.737 175.900 -0.545 0.000 1.326 179 Y CA -1.121 56.789 58.100 -0.316 0.000 1.569 179 Y CB 0.734 39.025 38.460 -0.281 0.000 1.426 179 Y HN 0.955 nan 8.280 nan 0.000 0.587 180 S N 0.044 115.577 115.700 -0.277 0.000 2.567 180 S HA 0.779 5.249 4.470 0.001 0.000 0.270 180 S C -1.193 173.459 174.600 0.088 0.000 1.152 180 S CA -1.105 57.074 58.200 -0.035 0.000 0.835 180 S CB 2.154 65.381 63.200 0.045 0.000 1.115 180 S HN 0.567 nan 8.310 nan 0.000 0.459 181 M N -0.743 118.913 119.600 0.093 0.000 2.773 181 M HA 0.839 5.319 4.480 0.001 0.000 0.270 181 M C -1.375 174.763 176.300 -0.269 0.000 1.238 181 M CA -0.655 54.571 55.300 -0.124 0.000 0.832 181 M CB 2.055 34.461 32.600 -0.322 0.000 1.672 181 M HN 0.585 nan 8.290 nan 0.000 0.480 182 S N 0.105 115.557 115.700 -0.412 0.000 2.652 182 S HA 0.511 4.981 4.470 0.001 0.000 0.252 182 S C -0.795 173.633 174.600 -0.287 0.000 1.219 182 S CA -0.454 57.437 58.200 -0.515 0.000 1.151 182 S CB 1.090 63.668 63.200 -1.036 0.000 1.080 182 S HN 0.914 nan 8.310 nan 0.000 0.481 183 S N 3.473 119.078 115.700 -0.158 0.000 2.503 183 S HA 0.282 4.753 4.470 0.001 0.000 0.317 183 S C 0.088 174.884 174.600 0.326 0.000 1.162 183 S CA -0.206 58.008 58.200 0.023 0.000 1.124 183 S CB -0.574 62.612 63.200 -0.023 0.000 1.207 183 S HN 0.732 nan 8.310 nan 0.000 0.538 184 T N 7.077 121.743 114.554 0.188 0.000 2.739 184 T HA 0.278 4.628 4.350 0.001 0.000 0.298 184 T C -0.232 174.500 174.700 0.053 0.000 0.929 184 T CA -0.432 61.774 62.100 0.178 0.000 1.014 184 T CB 0.197 69.107 68.868 0.071 0.000 0.914 184 T HN 0.572 nan 8.240 nan 0.000 0.509 185 L N 4.337 125.469 121.223 -0.152 0.000 2.264 185 L HA 0.624 4.964 4.340 0.001 0.000 0.289 185 L C -0.273 176.379 176.870 -0.363 0.000 1.044 185 L CA 0.130 54.645 54.840 -0.541 0.000 0.807 185 L CB 0.851 41.916 42.059 -1.657 0.000 1.192 185 L HN 0.427 nan 8.230 nan 0.000 0.425 186 T N 6.211 120.628 114.554 -0.228 0.000 2.841 186 T HA 0.673 5.024 4.350 0.001 0.000 0.283 186 T C 0.390 175.015 174.700 -0.125 0.000 1.000 186 T CA -0.325 61.678 62.100 -0.162 0.000 0.977 186 T CB 1.591 70.397 68.868 -0.104 0.000 0.979 186 T HN 0.631 nan 8.240 nan 0.000 0.446 187 L N 0.926 122.094 121.223 -0.092 0.000 2.786 187 L HA 0.773 5.113 4.340 0.001 0.000 0.221 187 L C 0.468 177.333 176.870 -0.009 0.000 1.721 187 L CA -0.805 54.022 54.840 -0.022 0.000 2.738 187 L CB 0.426 42.510 42.059 0.041 0.000 2.544 187 L HN 0.675 nan 8.230 nan 0.000 0.746 188 T N -2.592 111.980 114.554 0.031 0.000 2.853 188 T HA 0.227 4.577 4.350 0.001 0.000 0.311 188 T C 0.295 175.031 174.700 0.060 0.000 1.307 188 T CA -0.656 61.459 62.100 0.026 0.000 1.019 188 T CB 1.711 70.598 68.868 0.033 0.000 1.264 188 T HN 0.274 nan 8.240 nan 0.000 0.497 189 K N 0.722 121.142 120.400 0.034 0.000 2.207 189 K HA -0.178 4.142 4.320 0.001 0.000 0.208 189 K C 0.474 177.159 176.600 0.141 0.000 1.046 189 K CA 2.450 58.773 56.287 0.060 0.000 0.929 189 K CB -0.293 32.226 32.500 0.032 0.000 0.720 189 K HN 0.702 nan 8.250 nan 0.000 0.463 190 D N -1.536 118.932 120.400 0.113 0.000 2.473 190 D HA -0.019 4.621 4.640 0.001 0.000 0.230 190 D C 1.384 177.745 176.300 0.102 0.000 1.097 190 D CA -0.030 54.032 54.000 0.102 0.000 0.861 190 D CB 0.132 40.963 40.800 0.051 0.000 1.114 190 D HN 0.164 nan 8.370 nan 0.000 0.500 191 E N -0.384 119.889 120.200 0.122 0.000 2.481 191 E HA -0.091 4.260 4.350 0.001 0.000 0.195 191 E C 0.950 177.684 176.600 0.224 0.000 1.047 191 E CA 0.156 56.635 56.400 0.132 0.000 0.867 191 E CB 0.390 30.162 29.700 0.120 0.000 0.858 191 E HN 0.311 nan 8.360 nan 0.000 0.513 192 Y N 1.479 121.839 120.300 0.101 0.000 2.230 192 Y HA 0.083 4.634 4.550 0.001 0.000 0.294 192 Y C 0.570 176.574 175.900 0.174 0.000 1.120 192 Y CA 0.844 59.036 58.100 0.153 0.000 1.129 192 Y CB 0.253 38.747 38.460 0.058 0.000 1.040 192 Y HN -0.166 nan 8.280 nan 0.000 0.519 193 E N 2.127 122.424 120.200 0.163 0.000 1.858 193 E HA 0.063 4.413 4.350 0.001 0.000 0.278 193 E C 0.503 177.089 176.600 -0.023 0.000 1.172 193 E CA 0.100 56.518 56.400 0.031 0.000 1.127 193 E CB 0.149 29.899 29.700 0.083 0.000 1.084 193 E HN 0.426 nan 8.360 nan 0.000 0.455 194 R N 0.774 121.224 120.500 -0.082 0.000 2.470 194 R HA 0.037 4.377 4.340 0.001 0.000 0.147 194 R C 0.084 176.158 176.300 -0.375 0.000 0.919 194 R CA -0.035 55.930 56.100 -0.224 0.000 2.076 194 R CB 0.686 30.847 30.300 -0.231 0.000 1.612 194 R HN 0.323 nan 8.270 nan 0.000 0.505 195 H N -1.245 117.778 119.070 -0.078 0.000 2.869 195 H HA 0.315 4.872 4.556 0.001 0.000 0.342 195 H C -0.379 174.813 175.328 -0.228 0.000 1.250 195 H CA -0.646 55.314 56.048 -0.146 0.000 1.217 195 H CB 1.697 31.355 29.762 -0.172 0.000 1.917 195 H HN -0.011 nan 8.280 nan 0.000 0.586 196 N N -0.259 118.356 118.700 -0.141 0.000 2.082 196 N HA -0.014 4.726 4.740 0.001 0.000 0.228 196 N C -0.926 174.384 175.510 -0.334 0.000 1.341 196 N CA 0.168 53.087 53.050 -0.218 0.000 0.873 196 N CB 0.992 39.425 38.487 -0.090 0.000 1.137 196 N HN 0.211 nan 8.380 nan 0.000 0.505 197 S N 1.310 116.744 115.700 -0.444 0.000 2.516 197 S HA 0.360 4.831 4.470 0.001 0.000 0.268 197 S C -1.316 172.999 174.600 -0.475 0.000 1.251 197 S CA -0.376 57.596 58.200 -0.380 0.000 1.153 197 S CB -0.092 62.994 63.200 -0.189 0.000 1.009 197 S HN 0.137 nan 8.310 nan 0.000 0.479 198 Y N 2.704 122.884 120.300 -0.199 0.000 2.452 198 Y HA 0.304 4.854 4.550 0.001 0.000 0.348 198 Y C 1.346 177.192 175.900 -0.091 0.000 0.985 198 Y CA -0.696 57.296 58.100 -0.180 0.000 1.214 198 Y CB 0.068 38.267 38.460 -0.434 0.000 1.136 198 Y HN 0.397 nan 8.280 nan 0.000 0.523 199 T N -0.523 114.125 114.554 0.157 0.000 2.940 199 T HA 0.467 4.818 4.350 0.001 0.000 0.288 199 T C -0.833 173.908 174.700 0.068 0.000 1.033 199 T CA -0.911 61.236 62.100 0.077 0.000 1.033 199 T CB 1.753 70.624 68.868 0.006 0.000 1.079 199 T HN 0.653 nan 8.240 nan 0.000 0.496 200 c N 2.487 121.017 118.600 -0.118 0.000 2.386 200 c HA 0.497 5.068 4.570 0.001 0.000 0.318 200 c C -0.432 173.500 174.090 -0.264 0.000 1.128 200 c CA -0.419 55.668 56.329 -0.404 0.000 1.438 200 c CB -1.187 41.010 42.510 -0.522 0.000 1.987 200 c HN 0.958 nan 8.230 nan 0.000 0.426 201 E N 3.740 123.800 120.200 -0.234 0.000 2.113 201 E HA 0.559 4.910 4.350 0.001 0.000 0.273 201 E C -0.341 176.173 176.600 -0.143 0.000 0.924 201 E CA -0.135 56.181 56.400 -0.139 0.000 0.764 201 E CB 1.704 31.354 29.700 -0.083 0.000 1.104 201 E HN 0.805 nan 8.360 nan 0.000 0.406 202 A N 3.097 125.848 122.820 -0.115 0.000 2.260 202 A HA 0.460 4.780 4.320 0.001 0.000 0.314 202 A C -0.127 177.427 177.584 -0.050 0.000 1.257 202 A CA -0.616 51.364 52.037 -0.094 0.000 0.871 202 A CB 0.483 19.427 19.000 -0.092 0.000 1.166 202 A HN 0.525 nan 8.150 nan 0.000 0.522 203 T N 1.520 116.052 114.554 -0.036 0.000 2.797 203 T HA 0.687 5.037 4.350 0.001 0.000 0.279 203 T C -0.674 174.050 174.700 0.040 0.000 0.991 203 T CA -0.405 61.691 62.100 -0.007 0.000 0.979 203 T CB 1.115 69.970 68.868 -0.021 0.000 0.943 203 T HN 0.731 nan 8.240 nan 0.000 0.444 204 H N 1.695 120.716 119.070 -0.082 0.000 3.112 204 H HA 0.237 4.793 4.556 0.001 0.000 0.347 204 H C -0.003 175.286 175.328 -0.064 0.000 1.188 204 H CA -1.064 54.927 56.048 -0.094 0.000 1.240 204 H CB 1.909 31.579 29.762 -0.153 0.000 1.920 204 H HN 0.676 nan 8.280 nan 0.000 0.535 205 K N 0.574 121.312 120.400 0.563 0.000 2.574 205 K HA -0.043 4.278 4.320 0.001 0.000 0.193 205 K C 1.057 177.735 176.600 0.130 0.000 1.035 205 K CA 1.506 57.923 56.287 0.218 0.000 0.982 205 K CB -0.187 32.399 32.500 0.144 0.000 0.795 205 K HN 0.471 nan 8.250 nan 0.000 0.491 206 T N -3.390 111.176 114.554 0.020 0.000 3.035 206 T HA -0.013 4.338 4.350 0.001 0.000 0.268 206 T C 0.626 175.273 174.700 -0.089 0.000 1.109 206 T CA 0.285 62.271 62.100 -0.190 0.000 1.119 206 T CB -0.068 68.514 68.868 -0.477 0.000 0.900 206 T HN 0.187 nan 8.240 nan 0.000 0.503 207 S N 0.060 115.738 115.700 -0.037 0.000 2.543 207 S HA 0.415 4.885 4.470 0.001 0.000 0.274 207 S C 0.439 175.037 174.600 -0.003 0.000 1.149 207 S CA -0.153 58.033 58.200 -0.023 0.000 0.866 207 S CB 1.545 64.723 63.200 -0.037 0.000 1.111 207 S HN 0.371 nan 8.310 nan 0.000 0.457 208 T N 1.136 115.687 114.554 -0.005 0.000 3.496 208 T HA 0.379 4.729 4.350 0.001 0.000 0.253 208 T C 0.076 174.774 174.700 -0.004 0.000 1.134 208 T CA 0.604 62.703 62.100 -0.001 0.000 0.993 208 T CB -1.135 67.731 68.868 -0.003 0.000 1.018 208 T HN 1.022 nan 8.240 nan 0.000 0.571 209 S N -0.897 114.800 115.700 -0.006 0.000 2.578 209 S HA 0.507 4.977 4.470 0.001 0.000 0.285 209 S C -3.337 171.254 174.600 -0.015 0.000 1.126 209 S CA -1.510 56.684 58.200 -0.010 0.000 0.878 209 S CB 0.583 63.776 63.200 -0.012 0.000 1.091 209 S HN 0.095 nan 8.310 nan 0.000 0.450 210 P HA 0.163 nan 4.420 nan 0.000 0.268 210 P C -0.867 176.413 177.300 -0.032 0.000 1.189 210 P CA 0.155 63.239 63.100 -0.027 0.000 0.771 210 P CB 0.215 31.897 31.700 -0.030 0.000 0.822 211 I N 2.000 122.545 120.570 -0.041 0.000 2.555 211 I HA 0.161 4.331 4.170 0.001 0.000 0.275 211 I C -0.711 175.375 176.117 -0.052 0.000 1.082 211 I CA -0.588 60.685 61.300 -0.044 0.000 1.167 211 I CB 1.025 38.995 38.000 -0.048 0.000 1.312 211 I HN -0.053 nan 8.210 nan 0.000 0.493 212 V N 5.936 125.823 119.914 -0.045 0.000 2.347 212 V HA 0.398 4.519 4.120 0.001 0.000 0.280 212 V C 0.109 176.178 176.094 -0.040 0.000 1.021 212 V CA -0.682 61.587 62.300 -0.052 0.000 0.847 212 V CB 1.472 33.269 31.823 -0.044 0.000 0.990 212 V HN 0.434 nan 8.190 nan 0.000 0.444 213 K N 3.098 123.470 120.400 -0.046 0.000 2.425 213 K HA 0.640 4.961 4.320 0.001 0.000 0.259 213 K C -0.367 176.227 176.600 -0.010 0.000 0.978 213 K CA -0.023 56.249 56.287 -0.025 0.000 0.883 213 K CB 2.040 34.522 32.500 -0.031 0.000 1.110 213 K HN 0.705 nan 8.250 nan 0.000 0.436 214 S N 2.646 118.355 115.700 0.016 0.000 2.810 214 S HA 0.838 5.308 4.470 0.001 0.000 0.315 214 S C -1.522 173.158 174.600 0.132 0.000 1.138 214 S CA -0.661 57.567 58.200 0.047 0.000 0.889 214 S CB 0.788 63.989 63.200 0.000 0.000 1.236 214 S HN 0.405 nan 8.310 nan 0.000 0.548 215 F N 0.360 120.377 119.950 0.111 0.000 2.654 215 F HA 0.730 5.257 4.527 0.001 0.000 0.308 215 F C -1.749 174.139 175.800 0.147 0.000 1.108 215 F CA -1.096 56.970 58.000 0.110 0.000 0.957 215 F CB 0.549 39.619 39.000 0.117 0.000 1.309 215 F HN 0.488 nan 8.300 nan 0.000 0.446 216 N N 2.732 121.738 118.700 0.509 0.000 2.392 216 N HA 0.415 5.155 4.740 0.001 0.000 0.283 216 N C 0.521 176.257 175.510 0.376 0.000 1.003 216 N CA -1.024 52.211 53.050 0.309 0.000 0.892 216 N CB 2.397 40.968 38.487 0.140 0.000 1.193 216 N HN 0.763 nan 8.380 nan 0.000 0.487 217 R N 2.809 123.523 120.500 0.356 0.000 2.075 217 R HA -0.205 4.135 4.340 0.001 0.000 0.230 217 R C 1.278 177.662 176.300 0.140 0.000 1.140 217 R CA 1.903 58.173 56.100 0.283 0.000 0.928 217 R CB -0.361 30.060 30.300 0.202 0.000 0.834 217 R HN 0.774 nan 8.270 nan 0.000 0.429 218 N N 1.299 120.051 118.700 0.086 0.000 2.212 218 N HA -0.321 4.420 4.740 0.001 0.000 0.181 218 N C 1.328 176.871 175.510 0.056 0.000 0.861 218 N CA 2.658 55.740 53.050 0.054 0.000 0.898 218 N CB -1.197 37.312 38.487 0.036 0.000 1.038 218 N HN 0.521 nan 8.380 nan 0.000 0.875 219 E N 0.246 120.484 120.200 0.064 0.000 2.219 219 E HA -0.088 4.262 4.350 0.001 0.000 0.198 219 E C 0.631 177.258 176.600 0.045 0.000 0.998 219 E CA 0.869 57.300 56.400 0.051 0.000 0.818 219 E CB -0.097 29.637 29.700 0.058 0.000 0.741 219 E HN 0.439 nan 8.360 nan 0.000 0.477 220 C N 0.000 119.332 119.300 0.054 0.000 2.653 220 C HA 0.000 4.460 4.460 0.001 0.000 0.325 220 C CA 0.000 59.040 59.018 0.037 0.000 1.963 220 C CB 0.000 27.759 27.740 0.033 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568