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 2z1t_1_A DATA FIRST_RESID 21 DATA SEQUENCE ISDLFLRHFD NPILGTLNDA ARLDLTGPLA MSTDSYTVDP IFFPGGDIGT DATA SEQUENCE LAVHGTVNDV SMLGARPRYL SCGFILEEGL DMDILERVVA SMGKAAREAG DATA SEQUENCE VFIVTGDTKV VPRGACDKMF INTTGIGEIL VDPAPSGDRA RPGDAILISG DATA SEQUENCE SMGDHGLTIL SQRQGLNFAA DVCSDSASLN RVVEKLVLEV GDIHVLRDPT DATA SEQUENCE RGGLATTLNE IAGQSQAVCH VLETAVPVRE SVRNGCSFLG LDPLYLANEG DATA SEQUENCE KLICILPEER AEAALAVLRE GPHGEHAARI GSVKSVGELG AARAGQVVME DATA SEQUENCE TALGGHRLLS MLEGEQLPRI C 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.040 176.117 -0.129 0.000 1.063 21 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 21 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 22 S N 2.682 118.272 115.700 -0.184 0.000 2.681 22 S HA 0.371 4.854 4.470 0.022 0.000 0.313 22 S C -0.184 174.109 174.600 -0.510 0.000 1.137 22 S CA -0.143 57.844 58.200 -0.356 0.000 1.045 22 S CB 0.033 62.976 63.200 -0.428 0.000 1.208 22 S HN 0.200 nan 8.310 nan 0.000 0.523 23 D N 3.173 123.352 120.400 -0.368 0.000 2.957 23 D HA 0.146 4.799 4.640 0.022 0.000 0.352 23 D C 0.756 176.907 176.300 -0.248 0.000 1.352 23 D CA -0.110 53.710 54.000 -0.299 0.000 0.831 23 D CB 0.907 41.647 40.800 -0.099 0.000 1.147 23 D HN 0.525 nan 8.370 nan 0.000 0.467 24 L N -1.987 119.022 121.223 -0.357 0.000 2.549 24 L HA 0.078 4.431 4.340 0.022 0.000 0.229 24 L C 1.733 178.515 176.870 -0.148 0.000 1.158 24 L CA 0.735 55.449 54.840 -0.211 0.000 0.842 24 L CB -1.076 40.902 42.059 -0.134 0.000 0.952 24 L HN -0.041 nan 8.230 nan 0.000 0.452 25 F N 1.489 121.333 119.950 -0.176 0.000 2.075 25 F HA -0.124 4.416 4.527 0.020 0.000 0.297 25 F C 2.180 177.887 175.800 -0.155 0.000 1.113 25 F CA 1.463 59.304 58.000 -0.265 0.000 1.218 25 F CB -1.175 37.831 39.000 0.010 0.000 0.984 25 F HN 0.189 nan 8.300 nan 0.000 0.472 26 L N -1.780 119.535 121.223 0.153 0.000 2.291 26 L HA 0.106 4.459 4.340 0.022 0.000 0.214 26 L C 2.176 179.046 176.870 -0.001 0.000 1.120 26 L CA 1.028 55.932 54.840 0.108 0.000 0.799 26 L CB -0.829 41.285 42.059 0.091 0.000 0.925 26 L HN -0.135 nan 8.230 nan 0.000 0.446 27 R N -0.871 119.562 120.500 -0.112 0.000 2.280 27 R HA -0.030 4.323 4.340 0.022 0.000 0.207 27 R C 1.635 177.638 176.300 -0.496 0.000 1.043 27 R CA 1.133 57.060 56.100 -0.287 0.000 1.006 27 R CB -0.197 29.889 30.300 -0.358 0.000 0.885 27 R HN 0.568 nan 8.270 nan 0.000 0.467 28 H N -3.345 115.650 119.070 -0.125 0.000 3.266 28 H HA 0.144 4.713 4.556 0.023 0.000 0.246 28 H C 0.350 175.721 175.328 0.072 0.000 0.998 28 H CA 0.316 56.290 56.048 -0.123 0.000 1.152 28 H CB 0.561 30.153 29.762 -0.284 0.000 1.466 28 H HN 0.100 nan 8.280 nan 0.000 0.481 29 F N 1.722 121.803 119.950 0.219 0.000 2.717 29 F HA 0.074 4.614 4.527 0.021 0.000 0.297 29 F C 1.046 176.944 175.800 0.164 0.000 1.113 29 F CA -0.693 57.407 58.000 0.167 0.000 1.319 29 F CB -0.131 38.969 39.000 0.166 0.000 1.097 29 F HN 0.005 nan 8.300 nan 0.000 0.595 30 D N 2.603 123.184 120.400 0.301 0.000 2.752 30 D HA -0.093 4.560 4.640 0.022 0.000 0.225 30 D C -0.352 176.102 176.300 0.256 0.000 1.104 30 D CA 0.747 54.885 54.000 0.231 0.000 0.832 30 D CB 0.146 41.028 40.800 0.137 0.000 1.161 30 D HN 0.573 nan 8.370 nan 0.000 0.505 31 N N 0.558 119.394 118.700 0.226 0.000 2.859 31 N HA 0.339 5.092 4.740 0.022 0.000 0.250 31 N C -2.630 172.933 175.510 0.089 0.000 1.341 31 N CA -1.242 51.918 53.050 0.184 0.000 0.881 31 N CB 1.528 40.177 38.487 0.270 0.000 1.516 31 N HN 0.034 nan 8.380 nan 0.000 0.503 32 P HA 0.028 nan 4.420 nan 0.000 0.229 32 P C 0.871 178.163 177.300 -0.012 0.000 1.160 32 P CA 0.777 63.880 63.100 0.006 0.000 0.777 32 P CB 0.306 31.996 31.700 -0.016 0.000 0.814 33 I N -0.731 119.816 120.570 -0.038 0.000 2.286 33 I HA -0.185 3.998 4.170 0.022 0.000 0.245 33 I C 2.475 178.582 176.117 -0.017 0.000 1.104 33 I CA 0.914 62.176 61.300 -0.063 0.000 1.397 33 I CB -0.668 37.246 38.000 -0.142 0.000 1.072 33 I HN -0.098 nan 8.210 nan 0.000 0.417 34 L N 0.981 122.227 121.223 0.039 0.000 2.109 34 L HA 0.069 4.422 4.340 0.022 0.000 0.207 34 L C 2.052 178.968 176.870 0.078 0.000 1.086 34 L CA 1.568 56.452 54.840 0.073 0.000 0.760 34 L CB -0.645 41.498 42.059 0.139 0.000 0.910 34 L HN 0.147 nan 8.230 nan 0.000 0.437 35 G N -2.137 106.708 108.800 0.076 0.000 3.279 35 G HA2 -0.034 3.940 3.960 0.022 0.000 0.230 35 G HA3 -0.034 3.940 3.960 0.022 0.000 0.230 35 G C 1.100 176.026 174.900 0.044 0.000 1.230 35 G CA 0.628 45.770 45.100 0.070 0.000 0.891 35 G HN 0.346 nan 8.290 nan 0.000 0.518 36 T N 0.197 114.771 114.554 0.032 0.000 2.990 36 T HA 0.178 4.542 4.350 0.022 0.000 0.249 36 T C 1.285 175.999 174.700 0.023 0.000 1.039 36 T CA -0.279 61.831 62.100 0.018 0.000 1.036 36 T CB -0.225 68.643 68.868 -0.000 0.000 0.994 36 T HN 0.235 nan 8.240 nan 0.000 0.489 37 L N 2.315 123.558 121.223 0.033 0.000 3.660 37 L HA -0.184 4.169 4.340 0.022 0.000 0.440 37 L C -0.362 176.527 176.870 0.030 0.000 1.262 37 L CA -0.293 54.572 54.840 0.042 0.000 0.837 37 L CB -1.394 40.698 42.059 0.055 0.000 1.689 37 L HN 0.322 nan 8.230 nan 0.000 0.890 38 N N -0.230 118.481 118.700 0.019 0.000 2.478 38 N HA 0.160 4.914 4.740 0.022 0.000 0.275 38 N C 0.919 176.437 175.510 0.014 0.000 1.221 38 N CA -0.576 52.482 53.050 0.013 0.000 0.979 38 N CB 0.668 39.156 38.487 0.002 0.000 1.202 38 N HN 0.071 nan 8.380 nan 0.000 0.564 39 D N 0.034 120.440 120.400 0.011 0.000 2.228 39 D HA -0.057 4.596 4.640 0.022 0.000 0.203 39 D C 0.047 176.349 176.300 0.004 0.000 0.988 39 D CA 1.165 55.172 54.000 0.011 0.000 0.864 39 D CB 0.219 41.024 40.800 0.009 0.000 0.928 39 D HN 0.501 nan 8.370 nan 0.000 0.469 40 A N -0.743 122.074 122.820 -0.005 0.000 2.556 40 A HA 0.721 5.054 4.320 0.022 0.000 0.294 40 A C -1.157 176.409 177.584 -0.030 0.000 1.091 40 A CA -0.299 51.728 52.037 -0.017 0.000 0.704 40 A CB 1.842 20.831 19.000 -0.019 0.000 1.300 40 A HN 0.035 nan 8.150 nan 0.000 0.406 41 A N 0.826 123.618 122.820 -0.048 0.000 2.306 41 A HA 0.704 5.038 4.320 0.022 0.000 0.314 41 A C 0.283 177.802 177.584 -0.108 0.000 1.164 41 A CA -0.552 51.438 52.037 -0.078 0.000 0.822 41 A CB 0.458 19.401 19.000 -0.095 0.000 1.130 41 A HN 0.905 nan 8.150 nan 0.000 0.496 42 R N 1.792 122.220 120.500 -0.119 0.000 2.357 42 R HA 0.540 4.894 4.340 0.022 0.000 0.296 42 R C -1.700 174.473 176.300 -0.211 0.000 1.052 42 R CA -0.394 55.630 56.100 -0.128 0.000 0.988 42 R CB 0.379 30.623 30.300 -0.092 0.000 1.025 42 R HN 0.514 nan 8.270 nan 0.000 0.469 43 L N 3.415 124.518 121.223 -0.200 0.000 2.386 43 L HA 0.340 4.693 4.340 0.022 0.000 0.271 43 L C -1.229 175.569 176.870 -0.121 0.000 0.993 43 L CA -0.425 54.246 54.840 -0.281 0.000 0.819 43 L CB 2.176 44.078 42.059 -0.261 0.000 1.294 43 L HN 0.653 nan 8.230 nan 0.000 0.414 44 D N 3.800 124.160 120.400 -0.066 0.000 2.454 44 D HA 0.662 5.315 4.640 0.022 0.000 0.225 44 D C -0.879 175.467 176.300 0.076 0.000 1.081 44 D CA 0.143 54.148 54.000 0.008 0.000 0.864 44 D CB 0.762 41.566 40.800 0.008 0.000 1.040 44 D HN 0.222 nan 8.370 nan 0.000 0.517 45 L N 1.272 122.532 121.223 0.062 0.000 2.422 45 L HA 0.487 4.841 4.340 0.022 0.000 0.264 45 L C 0.042 176.939 176.870 0.045 0.000 0.984 45 L CA -1.107 53.781 54.840 0.079 0.000 0.819 45 L CB 2.280 44.403 42.059 0.107 0.000 1.330 45 L HN 0.195 nan 8.230 nan 0.000 0.410 46 T N -0.061 114.517 114.554 0.039 0.000 2.738 46 T HA 0.462 4.825 4.350 0.022 0.000 0.294 46 T C 1.051 175.764 174.700 0.022 0.000 0.914 46 T CA 0.118 62.233 62.100 0.025 0.000 1.052 46 T CB 0.805 69.686 68.868 0.021 0.000 0.897 46 T HN 1.005 nan 8.240 nan 0.000 0.522 47 G N 5.118 113.928 108.800 0.017 0.000 2.686 47 G HA2 -0.259 3.714 3.960 0.022 0.000 0.329 47 G HA3 -0.259 3.714 3.960 0.022 0.000 0.329 47 G C -2.084 172.824 174.900 0.013 0.000 1.187 47 G CA -0.141 44.966 45.100 0.013 0.000 0.965 47 G HN 0.847 nan 8.290 nan 0.000 0.549 48 P HA 0.596 nan 4.420 nan 0.000 0.282 48 P C -0.325 176.983 177.300 0.013 0.000 1.274 48 P CA 0.109 63.215 63.100 0.010 0.000 0.770 48 P CB 0.674 32.379 31.700 0.007 0.000 0.867 49 L N 1.913 123.144 121.223 0.014 0.000 2.333 49 L HA 0.848 5.202 4.340 0.022 0.000 0.263 49 L C 0.089 176.968 176.870 0.015 0.000 1.014 49 L CA -1.301 53.551 54.840 0.019 0.000 0.820 49 L CB 2.108 44.183 42.059 0.027 0.000 1.352 49 L HN 0.255 nan 8.230 nan 0.000 0.421 50 A N 2.413 125.242 122.820 0.016 0.000 2.330 50 A HA 0.850 5.184 4.320 0.022 0.000 0.327 50 A C -0.778 176.815 177.584 0.015 0.000 1.155 50 A CA -0.451 51.593 52.037 0.012 0.000 0.803 50 A CB 1.607 20.612 19.000 0.009 0.000 1.208 50 A HN 0.795 nan 8.150 nan 0.000 0.477 51 M N 2.688 122.295 119.600 0.011 0.000 2.393 51 M HA 0.644 5.138 4.480 0.022 0.000 0.299 51 M C -0.826 175.478 176.300 0.005 0.000 1.103 51 M CA -0.177 55.130 55.300 0.012 0.000 0.910 51 M CB 1.981 34.587 32.600 0.011 0.000 1.659 51 M HN 0.847 nan 8.290 nan 0.000 0.445 52 S N 2.529 118.233 115.700 0.006 0.000 2.541 52 S HA 0.746 5.229 4.470 0.022 0.000 0.271 52 S C -1.454 173.146 174.600 -0.001 0.000 1.133 52 S CA -0.403 57.797 58.200 0.000 0.000 0.876 52 S CB 2.430 65.632 63.200 0.004 0.000 1.105 52 S HN 0.873 nan 8.310 nan 0.000 0.470 53 T N 2.151 116.695 114.554 -0.016 0.000 2.900 53 T HA 0.645 5.009 4.350 0.022 0.000 0.295 53 T C -2.195 172.469 174.700 -0.060 0.000 1.044 53 T CA -0.415 61.671 62.100 -0.023 0.000 0.995 53 T CB 1.511 70.362 68.868 -0.029 0.000 1.072 53 T HN 0.670 nan 8.240 nan 0.000 0.473 54 D N 1.494 121.849 120.400 -0.075 0.000 2.859 54 D HA 0.452 5.105 4.640 0.022 0.000 0.223 54 D C -1.064 175.050 176.300 -0.310 0.000 1.218 54 D CA -0.371 53.479 54.000 -0.250 0.000 0.850 54 D CB 2.700 43.279 40.800 -0.369 0.000 1.656 54 D HN 0.478 nan 8.370 nan 0.000 0.484 55 S N 0.836 116.275 115.700 -0.436 0.000 2.593 55 S HA 0.599 5.082 4.470 0.022 0.000 0.297 55 S C -1.046 173.210 174.600 -0.573 0.000 1.112 55 S CA -0.521 57.480 58.200 -0.331 0.000 1.043 55 S CB 1.061 64.140 63.200 -0.203 0.000 1.054 55 S HN 0.268 nan 8.310 nan 0.000 0.516 56 Y N 0.756 121.017 120.300 -0.064 0.000 2.326 56 Y HA 0.364 4.926 4.550 0.020 0.000 0.329 56 Y C 1.182 177.087 175.900 0.007 0.000 0.973 56 Y CA -0.755 57.330 58.100 -0.026 0.000 1.162 56 Y CB 1.725 40.183 38.460 -0.004 0.000 1.147 56 Y HN 0.779 nan 8.280 nan 0.000 0.456 57 T N -1.440 113.155 114.554 0.069 0.000 3.091 57 T HA 0.123 4.487 4.350 0.022 0.000 0.277 57 T C 0.120 174.916 174.700 0.160 0.000 0.996 57 T CA -0.229 61.898 62.100 0.044 0.000 0.897 57 T CB -0.316 68.385 68.868 -0.278 0.000 1.109 57 T HN 0.373 nan 8.240 nan 0.000 0.534 58 V N 2.557 122.578 119.914 0.178 0.000 2.790 58 V HA 0.190 4.324 4.120 0.022 0.000 0.304 58 V C -0.357 175.837 176.094 0.165 0.000 1.142 58 V CA 0.838 63.235 62.300 0.160 0.000 1.282 58 V CB 0.465 32.417 31.823 0.215 0.000 0.877 58 V HN 0.718 nan 8.190 nan 0.000 0.504 59 D N 7.716 128.183 120.400 0.112 0.000 2.686 59 D HA 0.569 5.223 4.640 0.022 0.000 0.249 59 D C -2.574 173.774 176.300 0.080 0.000 1.260 59 D CA -1.408 52.660 54.000 0.114 0.000 0.910 59 D CB 2.384 43.249 40.800 0.109 0.000 1.323 59 D HN 0.408 nan 8.370 nan 0.000 0.561 60 P HA 0.277 nan 4.420 nan 0.000 0.289 60 P C 0.588 178.029 177.300 0.234 0.000 1.299 60 P CA -0.371 62.830 63.100 0.168 0.000 0.766 60 P CB 1.551 33.362 31.700 0.185 0.000 1.226 61 I N -2.179 118.479 120.570 0.146 0.000 3.081 61 I HA 0.082 4.265 4.170 0.022 0.000 0.274 61 I C 0.474 176.383 176.117 -0.347 0.000 1.178 61 I CA 0.599 61.862 61.300 -0.062 0.000 1.460 61 I CB 0.035 37.923 38.000 -0.186 0.000 1.137 61 I HN 0.071 nan 8.210 nan 0.000 0.443 62 F N 1.143 121.142 119.950 0.082 0.000 2.469 62 F HA 0.498 5.039 4.527 0.022 0.000 0.332 62 F C -0.320 175.498 175.800 0.030 0.000 1.103 62 F CA -1.073 56.861 58.000 -0.110 0.000 0.979 62 F CB 1.359 40.311 39.000 -0.080 0.000 1.137 62 F HN -0.198 nan 8.300 nan 0.000 0.463 63 F N 0.218 120.296 119.950 0.215 0.000 2.662 63 F HA 0.767 5.306 4.527 0.020 0.000 0.312 63 F C -3.190 172.681 175.800 0.119 0.000 1.113 63 F CA -3.543 54.534 58.000 0.128 0.000 0.951 63 F CB 0.290 39.331 39.000 0.069 0.000 1.344 63 F HN 0.075 nan 8.300 nan 0.000 0.462 64 P HA 0.280 nan 4.420 nan 0.000 0.262 64 P C 0.670 178.125 177.300 0.258 0.000 1.199 64 P CA 1.485 64.704 63.100 0.199 0.000 0.763 64 P CB 0.581 32.379 31.700 0.163 0.000 0.790 65 G N 1.777 110.671 108.800 0.156 0.000 2.175 65 G HA2 0.059 4.033 3.960 0.022 0.000 0.244 65 G HA3 0.059 4.033 3.960 0.022 0.000 0.244 65 G C 0.339 175.346 174.900 0.179 0.000 0.982 65 G CA -0.206 45.002 45.100 0.179 0.000 0.641 65 G HN 1.000 nan 8.290 nan 0.000 0.527 66 G N -0.873 107.917 108.800 -0.016 0.000 2.321 66 G HA2 0.726 4.699 3.960 0.022 0.000 0.296 66 G HA3 0.726 4.699 3.960 0.022 0.000 0.296 66 G C -1.578 172.770 174.900 -0.921 0.000 1.287 66 G CA 0.814 45.809 45.100 -0.176 0.000 0.846 66 G HN 1.393 nan 8.290 nan 0.000 0.508 67 D N -2.004 118.042 120.400 -0.590 0.000 2.677 67 D HA 0.391 5.045 4.640 0.022 0.000 0.298 67 D C 1.207 177.404 176.300 -0.170 0.000 1.250 67 D CA -0.534 53.070 54.000 -0.661 0.000 0.888 67 D CB 0.849 41.355 40.800 -0.490 0.000 1.397 67 D HN 0.604 nan 8.370 nan 0.000 0.461 68 I N 0.282 120.783 120.570 -0.116 0.000 2.236 68 I HA -0.187 3.996 4.170 0.022 0.000 0.249 68 I C 1.951 177.987 176.117 -0.135 0.000 1.102 68 I CA 2.329 63.617 61.300 -0.020 0.000 1.365 68 I CB -0.328 37.677 38.000 0.009 0.000 1.051 68 I HN 0.619 nan 8.210 nan 0.000 0.420 69 G N -0.761 107.958 108.800 -0.134 0.000 2.421 69 G HA2 -0.268 3.705 3.960 0.022 0.000 0.216 69 G HA3 -0.268 3.705 3.960 0.022 0.000 0.216 69 G C 1.521 176.283 174.900 -0.230 0.000 1.171 69 G CA 1.287 46.315 45.100 -0.120 0.000 0.775 69 G HN 0.348 nan 8.290 nan 0.000 0.543 70 T N 1.427 115.855 114.554 -0.209 0.000 2.607 70 T HA -0.125 4.239 4.350 0.022 0.000 0.267 70 T C 2.393 176.903 174.700 -0.317 0.000 1.049 70 T CA 1.239 63.165 62.100 -0.289 0.000 1.162 70 T CB -0.242 68.587 68.868 -0.064 0.000 0.863 70 T HN 0.006 nan 8.240 nan 0.000 0.424 71 L N 1.253 122.392 121.223 -0.140 0.000 2.012 71 L HA -0.055 4.298 4.340 0.022 0.000 0.210 71 L C 2.991 179.467 176.870 -0.656 0.000 1.073 71 L CA 2.006 56.737 54.840 -0.182 0.000 0.748 71 L CB -2.004 40.050 42.059 -0.009 0.000 0.891 71 L HN 0.262 nan 8.230 nan 0.000 0.431 72 A N -0.549 121.683 122.820 -0.980 0.000 1.917 72 A HA -0.168 4.165 4.320 0.022 0.000 0.219 72 A C 2.492 179.709 177.584 -0.613 0.000 1.182 72 A CA 2.240 53.510 52.037 -1.278 0.000 0.633 72 A CB -0.793 17.778 19.000 -0.715 0.000 0.819 72 A HN 0.246 nan 8.150 nan 0.000 0.448 73 V N -0.821 118.830 119.914 -0.439 0.000 2.273 73 V HA -0.205 3.928 4.120 0.022 0.000 0.242 73 V C 2.256 178.254 176.094 -0.160 0.000 1.035 73 V CA 2.087 64.212 62.300 -0.292 0.000 1.013 73 V CB -1.268 30.369 31.823 -0.311 0.000 0.652 73 V HN 0.753 nan 8.190 nan 0.000 0.452 74 H N 0.373 119.381 119.070 -0.105 0.000 2.290 74 H HA -0.124 4.446 4.556 0.023 0.000 0.298 74 H C 2.367 177.684 175.328 -0.018 0.000 1.087 74 H CA 1.282 57.301 56.048 -0.048 0.000 1.291 74 H CB -0.482 29.267 29.762 -0.022 0.000 1.369 74 H HN 0.492 nan 8.280 nan 0.000 0.492 75 G N -0.575 108.297 108.800 0.120 0.000 2.432 75 G HA2 -0.233 3.741 3.960 0.022 0.000 0.219 75 G HA3 -0.233 3.741 3.960 0.022 0.000 0.219 75 G C 1.607 176.602 174.900 0.159 0.000 1.135 75 G CA 1.373 46.575 45.100 0.169 0.000 0.767 75 G HN 0.333 nan 8.290 nan 0.000 0.550 76 T N 0.476 115.116 114.554 0.145 0.000 2.978 76 T HA -0.006 4.358 4.350 0.022 0.000 0.262 76 T C 2.571 177.300 174.700 0.047 0.000 1.063 76 T CA 0.742 62.902 62.100 0.101 0.000 1.140 76 T CB -0.022 68.904 68.868 0.096 0.000 0.886 76 T HN 0.060 nan 8.240 nan 0.000 0.470 77 V N 2.815 122.750 119.914 0.035 0.000 2.332 77 V HA -0.217 3.917 4.120 0.022 0.000 0.248 77 V C 2.407 178.517 176.094 0.027 0.000 1.055 77 V CA 1.568 63.883 62.300 0.024 0.000 1.038 77 V CB -0.601 31.241 31.823 0.031 0.000 0.651 77 V HN 0.452 nan 8.190 nan 0.000 0.450 78 N N 0.267 118.992 118.700 0.042 0.000 2.058 78 N HA -0.156 4.598 4.740 0.022 0.000 0.191 78 N C 1.606 177.130 175.510 0.023 0.000 1.037 78 N CA 1.655 54.723 53.050 0.030 0.000 0.848 78 N CB -0.638 37.871 38.487 0.037 0.000 1.021 78 N HN 0.456 nan 8.380 nan 0.000 0.422 79 D N 0.510 120.927 120.400 0.029 0.000 2.158 79 D HA -0.096 4.558 4.640 0.022 0.000 0.197 79 D C 1.998 178.305 176.300 0.011 0.000 0.995 79 D CA 0.587 54.597 54.000 0.017 0.000 0.846 79 D CB -0.132 40.678 40.800 0.016 0.000 0.941 79 D HN 0.039 nan 8.370 nan 0.000 0.456 80 V N 1.130 121.052 119.914 0.013 0.000 2.323 80 V HA -0.201 3.932 4.120 0.022 0.000 0.244 80 V C 2.450 178.547 176.094 0.006 0.000 1.041 80 V CA 1.722 64.027 62.300 0.009 0.000 1.025 80 V CB -0.496 31.332 31.823 0.008 0.000 0.656 80 V HN 0.160 nan 8.190 nan 0.000 0.451 81 S N 0.045 115.748 115.700 0.005 0.000 2.400 81 S HA -0.210 4.273 4.470 0.022 0.000 0.232 81 S C 1.899 176.502 174.600 0.005 0.000 1.025 81 S CA 1.400 59.602 58.200 0.003 0.000 0.993 81 S CB -0.406 62.796 63.200 0.002 0.000 0.808 81 S HN 0.399 nan 8.310 nan 0.000 0.478 82 M N 0.465 120.068 119.600 0.006 0.000 2.435 82 M HA 0.066 4.560 4.480 0.022 0.000 0.262 82 M C 1.244 177.548 176.300 0.006 0.000 1.065 82 M CA 0.763 56.067 55.300 0.006 0.000 1.076 82 M CB -1.345 31.258 32.600 0.004 0.000 1.403 82 M HN 0.245 nan 8.290 nan 0.000 0.454 83 L N 0.272 121.498 121.223 0.005 0.000 2.672 83 L HA 0.260 4.614 4.340 0.022 0.000 0.236 83 L C 0.981 177.855 176.870 0.007 0.000 1.186 83 L CA 0.174 55.018 54.840 0.006 0.000 0.977 83 L CB -0.851 41.210 42.059 0.004 0.000 1.203 83 L HN 0.557 nan 8.230 nan 0.000 0.448 84 G N 0.107 108.912 108.800 0.008 0.000 2.366 84 G HA2 -0.123 3.850 3.960 0.022 0.000 0.299 84 G HA3 -0.123 3.850 3.960 0.022 0.000 0.299 84 G C 0.260 175.163 174.900 0.006 0.000 1.020 84 G CA 0.380 45.485 45.100 0.008 0.000 1.026 84 G HN 0.754 nan 8.290 nan 0.000 0.512 85 A N -0.270 122.552 122.820 0.003 0.000 2.384 85 A HA 0.900 5.234 4.320 0.022 0.000 0.312 85 A C 0.321 177.902 177.584 -0.004 0.000 1.113 85 A CA -0.441 51.597 52.037 0.001 0.000 0.779 85 A CB 1.109 20.111 19.000 0.003 0.000 1.307 85 A HN 0.862 nan 8.150 nan 0.000 0.436 86 R N 1.806 122.301 120.500 -0.008 0.000 2.205 86 R HA 0.410 4.763 4.340 0.022 0.000 0.342 86 R C -2.707 173.575 176.300 -0.031 0.000 1.058 86 R CA -1.625 54.464 56.100 -0.019 0.000 0.904 86 R CB 0.387 30.675 30.300 -0.020 0.000 1.089 86 R HN 0.357 nan 8.270 nan 0.000 0.471 87 P HA 0.094 nan 4.420 nan 0.000 0.271 87 P C -0.361 176.874 177.300 -0.109 0.000 1.220 87 P CA -0.199 62.871 63.100 -0.049 0.000 0.768 87 P CB 1.077 32.758 31.700 -0.033 0.000 0.848 88 R N 2.026 122.418 120.500 -0.179 0.000 2.215 88 R HA 0.198 4.551 4.340 0.022 0.000 0.190 88 R C -0.084 175.842 176.300 -0.624 0.000 0.968 88 R CA 0.852 56.672 56.100 -0.467 0.000 1.122 88 R CB 0.212 30.146 30.300 -0.610 0.000 1.151 88 R HN 0.458 nan 8.270 nan 0.000 0.582 89 Y N 0.591 120.923 120.300 0.053 0.000 2.442 89 Y HA 0.481 5.044 4.550 0.022 0.000 0.344 89 Y C -0.147 175.755 175.900 0.002 0.000 0.976 89 Y CA -0.809 57.318 58.100 0.046 0.000 1.040 89 Y CB 1.903 40.383 38.460 0.033 0.000 1.228 89 Y HN -0.245 nan 8.280 nan 0.000 0.451 90 L N 2.953 124.257 121.223 0.135 0.000 2.346 90 L HA 0.639 4.992 4.340 0.022 0.000 0.274 90 L C -0.082 176.782 176.870 -0.009 0.000 1.007 90 L CA -0.601 54.249 54.840 0.017 0.000 0.818 90 L CB 2.262 44.277 42.059 -0.073 0.000 1.284 90 L HN 0.830 nan 8.230 nan 0.000 0.424 91 S N 1.179 116.858 115.700 -0.035 0.000 2.621 91 S HA 0.757 5.241 4.470 0.022 0.000 0.302 91 S C -0.457 174.075 174.600 -0.114 0.000 1.093 91 S CA -0.721 57.440 58.200 -0.064 0.000 1.017 91 S CB 2.170 65.349 63.200 -0.034 0.000 1.077 91 S HN 0.820 nan 8.310 nan 0.000 0.517 92 C N -0.221 118.997 119.300 -0.137 0.000 3.082 92 C HA 0.941 5.415 4.460 0.022 0.000 0.324 92 C C -0.127 174.755 174.990 -0.180 0.000 1.210 92 C CA -0.004 58.891 59.018 -0.205 0.000 1.366 92 C CB 0.670 28.217 27.740 -0.323 0.000 1.756 92 C HN 1.381 nan 8.230 nan 0.000 0.485 93 G N 2.811 111.469 108.800 -0.237 0.000 2.805 93 G HA2 0.626 4.600 3.960 0.022 0.000 0.283 93 G HA3 0.626 4.600 3.960 0.022 0.000 0.283 93 G C -1.149 173.681 174.900 -0.115 0.000 1.508 93 G CA -0.235 44.813 45.100 -0.088 0.000 1.042 93 G HN 0.647 nan 8.290 nan 0.000 0.543 94 F N 1.643 121.653 119.950 0.099 0.000 2.396 94 F HA 0.522 5.060 4.527 0.019 0.000 0.343 94 F C 0.750 176.621 175.800 0.120 0.000 1.104 94 F CA -0.553 57.526 58.000 0.132 0.000 1.161 94 F CB 1.590 40.694 39.000 0.173 0.000 1.146 94 F HN 0.158 nan 8.300 nan 0.000 0.522 95 I N 5.078 125.822 120.570 0.289 0.000 2.382 95 I HA 0.352 4.536 4.170 0.022 0.000 0.285 95 I C -0.878 175.304 176.117 0.108 0.000 1.007 95 I CA -0.351 61.064 61.300 0.191 0.000 1.142 95 I CB 0.982 39.100 38.000 0.196 0.000 1.289 95 I HN 0.367 nan 8.210 nan 0.000 0.453 96 L N 5.343 126.616 121.223 0.082 0.000 2.342 96 L HA 0.546 4.900 4.340 0.022 0.000 0.271 96 L C 0.017 176.872 176.870 -0.026 0.000 1.008 96 L CA -0.737 54.117 54.840 0.023 0.000 0.818 96 L CB 1.849 43.934 42.059 0.043 0.000 1.296 96 L HN 0.527 nan 8.230 nan 0.000 0.427 97 E N 1.862 122.027 120.200 -0.058 0.000 2.283 97 E HA 0.063 4.426 4.350 0.022 0.000 0.278 97 E C -0.444 176.140 176.600 -0.027 0.000 1.027 97 E CA -0.497 55.871 56.400 -0.052 0.000 0.843 97 E CB 1.022 30.678 29.700 -0.072 0.000 1.062 97 E HN 0.524 nan 8.360 nan 0.000 0.401 98 E N 2.658 122.847 120.200 -0.018 0.000 2.529 98 E HA -0.087 4.276 4.350 0.022 0.000 0.259 98 E C 0.545 177.137 176.600 -0.013 0.000 0.966 98 E CA 1.088 57.481 56.400 -0.012 0.000 0.937 98 E CB 0.130 29.826 29.700 -0.006 0.000 0.923 98 E HN 0.870 nan 8.360 nan 0.000 0.468 99 G N 3.570 112.362 108.800 -0.014 0.000 2.189 99 G HA2 -0.321 3.652 3.960 0.022 0.000 0.267 99 G HA3 -0.321 3.652 3.960 0.022 0.000 0.267 99 G C 0.237 175.130 174.900 -0.012 0.000 0.975 99 G CA 0.303 45.396 45.100 -0.013 0.000 0.644 99 G HN 0.579 nan 8.290 nan 0.000 0.537 100 L N 1.453 122.668 121.223 -0.014 0.000 2.593 100 L HA 0.342 4.695 4.340 0.022 0.000 0.287 100 L C 0.627 177.493 176.870 -0.007 0.000 1.243 100 L CA 0.124 54.959 54.840 -0.009 0.000 0.890 100 L CB 0.443 42.494 42.059 -0.014 0.000 1.134 100 L HN 0.284 nan 8.230 nan 0.000 0.502 101 D N 4.490 124.894 120.400 0.006 0.000 2.434 101 D HA -0.053 4.600 4.640 0.022 0.000 0.252 101 D C 1.106 177.406 176.300 -0.001 0.000 1.185 101 D CA 0.054 54.057 54.000 0.005 0.000 0.886 101 D CB 0.734 41.546 40.800 0.020 0.000 1.148 101 D HN 0.502 nan 8.370 nan 0.000 0.483 102 M N 2.746 122.334 119.600 -0.021 0.000 2.213 102 M HA -0.131 4.363 4.480 0.022 0.000 0.263 102 M C 1.413 177.695 176.300 -0.030 0.000 1.062 102 M CA 1.171 56.447 55.300 -0.039 0.000 1.105 102 M CB -0.736 31.832 32.600 -0.054 0.000 1.385 102 M HN 0.529 nan 8.290 nan 0.000 0.417 103 D N 0.364 120.753 120.400 -0.018 0.000 2.182 103 D HA -0.119 4.534 4.640 0.022 0.000 0.201 103 D C 1.919 178.229 176.300 0.016 0.000 0.986 103 D CA 1.016 55.005 54.000 -0.017 0.000 0.847 103 D CB 0.129 40.912 40.800 -0.030 0.000 0.942 103 D HN 0.344 nan 8.370 nan 0.000 0.467 104 I N -0.192 120.415 120.570 0.062 0.000 2.113 104 I HA -0.202 3.982 4.170 0.022 0.000 0.238 104 I C 2.277 178.488 176.117 0.157 0.000 1.070 104 I CA 0.499 61.911 61.300 0.187 0.000 1.332 104 I CB -0.404 37.718 38.000 0.202 0.000 1.044 104 I HN 0.157 nan 8.210 nan 0.000 0.402 105 L N 1.385 122.639 121.223 0.053 0.000 2.129 105 L HA -0.255 4.099 4.340 0.022 0.000 0.212 105 L C 2.346 179.191 176.870 -0.043 0.000 1.087 105 L CA 2.063 56.896 54.840 -0.011 0.000 0.757 105 L CB -0.767 41.236 42.059 -0.094 0.000 0.896 105 L HN 0.268 nan 8.230 nan 0.000 0.434 106 E N -0.517 119.657 120.200 -0.043 0.000 2.047 106 E HA -0.205 4.158 4.350 0.022 0.000 0.191 106 E C 2.374 178.924 176.600 -0.083 0.000 0.987 106 E CA 1.339 57.696 56.400 -0.071 0.000 0.799 106 E CB -0.182 29.495 29.700 -0.039 0.000 0.752 106 E HN 0.437 nan 8.360 nan 0.000 0.449 107 R N -0.285 120.224 120.500 0.016 0.000 2.075 107 R HA -0.066 4.287 4.340 0.022 0.000 0.232 107 R C 2.377 178.748 176.300 0.118 0.000 1.126 107 R CA 1.349 57.487 56.100 0.065 0.000 0.963 107 R CB -0.260 30.103 30.300 0.105 0.000 0.858 107 R HN 0.155 nan 8.270 nan 0.000 0.435 108 V N 0.309 120.318 119.914 0.159 0.000 2.358 108 V HA -0.188 3.946 4.120 0.022 0.000 0.246 108 V C 2.285 178.434 176.094 0.092 0.000 1.047 108 V CA 1.438 63.799 62.300 0.101 0.000 1.035 108 V CB -0.202 31.669 31.823 0.081 0.000 0.658 108 V HN 0.119 nan 8.190 nan 0.000 0.452 109 V N 0.288 120.226 119.914 0.039 0.000 2.427 109 V HA -0.200 3.933 4.120 0.022 0.000 0.248 109 V C 2.673 178.642 176.094 -0.208 0.000 1.051 109 V CA 1.805 64.121 62.300 0.028 0.000 1.048 109 V CB -0.997 30.781 31.823 -0.075 0.000 0.666 109 V HN 0.548 nan 8.190 nan 0.000 0.456 110 A N -0.536 121.992 122.820 -0.487 0.000 1.902 110 A HA -0.202 4.132 4.320 0.022 0.000 0.217 110 A C 2.501 180.022 177.584 -0.104 0.000 1.181 110 A CA 2.106 53.840 52.037 -0.504 0.000 0.623 110 A CB -0.712 18.030 19.000 -0.429 0.000 0.818 110 A HN 0.478 nan 8.150 nan 0.000 0.443 111 S N -0.399 115.277 115.700 -0.039 0.000 2.365 111 S HA -0.225 4.259 4.470 0.022 0.000 0.225 111 S C 2.049 176.653 174.600 0.008 0.000 1.039 111 S CA 1.988 60.188 58.200 -0.001 0.000 1.033 111 S CB -0.419 62.782 63.200 0.002 0.000 0.887 111 S HN 0.602 nan 8.310 nan 0.000 0.447 112 M N 0.561 120.211 119.600 0.084 0.000 2.099 112 M HA -0.030 4.463 4.480 0.022 0.000 0.262 112 M C 2.569 178.995 176.300 0.211 0.000 1.067 112 M CA 1.488 56.872 55.300 0.139 0.000 1.124 112 M CB -1.146 31.651 32.600 0.327 0.000 1.353 112 M HN 0.456 nan 8.290 nan 0.000 0.410 113 G N 0.886 109.938 108.800 0.421 0.000 2.553 113 G HA2 -0.299 3.674 3.960 0.022 0.000 0.218 113 G HA3 -0.299 3.674 3.960 0.022 0.000 0.218 113 G C 1.566 176.556 174.900 0.150 0.000 1.195 113 G CA 1.362 46.688 45.100 0.378 0.000 0.779 113 G HN 0.383 nan 8.290 nan 0.000 0.577 114 K N 0.631 121.094 120.400 0.104 0.000 2.020 114 K HA -0.126 4.207 4.320 0.022 0.000 0.212 114 K C 2.879 179.499 176.600 0.033 0.000 1.050 114 K CA 1.589 57.911 56.287 0.058 0.000 0.929 114 K CB -0.453 32.078 32.500 0.052 0.000 0.714 114 K HN 0.234 nan 8.250 nan 0.000 0.443 115 A N 0.977 123.801 122.820 0.008 0.000 1.883 115 A HA -0.156 4.178 4.320 0.022 0.000 0.217 115 A C 2.345 179.913 177.584 -0.027 0.000 1.186 115 A CA 2.210 54.240 52.037 -0.011 0.000 0.624 115 A CB -0.831 17.997 19.000 -0.288 0.000 0.822 115 A HN 0.526 nan 8.150 nan 0.000 0.444 116 A N -0.683 122.094 122.820 -0.071 0.000 1.877 116 A HA -0.181 4.152 4.320 0.022 0.000 0.216 116 A C 2.276 179.761 177.584 -0.165 0.000 1.186 116 A CA 1.770 53.730 52.037 -0.129 0.000 0.620 116 A CB -0.492 18.404 19.000 -0.173 0.000 0.822 116 A HN 0.530 nan 8.150 nan 0.000 0.443 117 R N -0.761 119.664 120.500 -0.125 0.000 2.081 117 R HA -0.130 4.223 4.340 0.022 0.000 0.235 117 R C 2.234 178.479 176.300 -0.092 0.000 1.131 117 R CA 1.584 57.598 56.100 -0.143 0.000 0.960 117 R CB -0.231 30.034 30.300 -0.059 0.000 0.856 117 R HN 0.722 nan 8.270 nan 0.000 0.436 118 E N -0.697 119.481 120.200 -0.037 0.000 2.153 118 E HA -0.153 4.210 4.350 0.022 0.000 0.194 118 E C 1.270 177.858 176.600 -0.020 0.000 0.988 118 E CA 1.139 57.533 56.400 -0.010 0.000 0.811 118 E CB 0.082 29.805 29.700 0.038 0.000 0.746 118 E HN 0.407 nan 8.360 nan 0.000 0.466 119 A N -0.501 122.302 122.820 -0.028 0.000 2.238 119 A HA 0.292 4.625 4.320 0.022 0.000 0.210 119 A C 1.440 178.985 177.584 -0.065 0.000 1.179 119 A CA 0.777 52.796 52.037 -0.030 0.000 0.827 119 A CB 0.173 19.173 19.000 0.001 0.000 0.856 119 A HN 0.333 nan 8.150 nan 0.000 0.488 120 G N -1.310 107.424 108.800 -0.109 0.000 2.149 120 G HA2 -0.115 3.859 3.960 0.022 0.000 0.235 120 G HA3 -0.115 3.859 3.960 0.022 0.000 0.235 120 G C -0.109 174.704 174.900 -0.145 0.000 1.018 120 G CA 0.240 45.272 45.100 -0.114 0.000 0.728 120 G HN 0.923 nan 8.290 nan 0.000 0.508 121 V N 0.021 119.790 119.914 -0.242 0.000 2.656 121 V HA 0.775 4.908 4.120 0.022 0.000 0.307 121 V C -0.493 175.427 176.094 -0.290 0.000 1.051 121 V CA -0.976 61.214 62.300 -0.182 0.000 0.893 121 V CB 1.746 33.497 31.823 -0.121 0.000 0.999 121 V HN 0.244 nan 8.190 nan 0.000 0.426 122 F N 4.859 124.776 119.950 -0.056 0.000 2.427 122 F HA 0.556 5.096 4.527 0.022 0.000 0.346 122 F C 0.402 176.226 175.800 0.039 0.000 1.120 122 F CA -0.490 57.539 58.000 0.048 0.000 1.033 122 F CB 1.442 40.554 39.000 0.185 0.000 1.126 122 F HN 0.257 nan 8.300 nan 0.000 0.462 123 I N 4.863 125.449 120.570 0.028 0.000 2.406 123 I HA 0.013 4.196 4.170 0.022 0.000 0.293 123 I C 1.023 177.154 176.117 0.022 0.000 1.101 123 I CA -0.003 61.221 61.300 -0.127 0.000 1.334 123 I CB 0.589 38.224 38.000 -0.608 0.000 1.421 123 I HN 0.626 nan 8.210 nan 0.000 0.513 124 V N 1.530 121.478 119.914 0.057 0.000 3.431 124 V HA 0.243 4.377 4.120 0.022 0.000 0.253 124 V C 0.651 176.744 176.094 -0.001 0.000 1.184 124 V CA 0.505 62.832 62.300 0.044 0.000 1.104 124 V CB 0.386 32.187 31.823 -0.036 0.000 0.799 124 V HN 0.733 nan 8.190 nan 0.000 0.462 125 T N -1.201 113.340 114.554 -0.022 0.000 2.821 125 T HA 0.743 5.106 4.350 0.022 0.000 0.306 125 T C -0.480 174.196 174.700 -0.039 0.000 1.313 125 T CA 0.269 62.358 62.100 -0.019 0.000 1.012 125 T CB 1.542 70.397 68.868 -0.022 0.000 1.298 125 T HN 0.887 nan 8.240 nan 0.000 0.502 126 G N 1.095 109.885 108.800 -0.018 0.000 2.663 126 G HA2 0.634 4.608 3.960 0.022 0.000 0.299 126 G HA3 0.634 4.608 3.960 0.022 0.000 0.299 126 G C -2.015 172.907 174.900 0.036 0.000 1.372 126 G CA -0.434 44.654 45.100 -0.020 0.000 0.781 126 G HN 0.813 nan 8.290 nan 0.000 0.491 127 D N -2.108 118.341 120.400 0.083 0.000 2.599 127 D HA 0.713 5.367 4.640 0.022 0.000 0.252 127 D C -1.184 175.253 176.300 0.229 0.000 1.232 127 D CA -0.172 53.904 54.000 0.127 0.000 0.819 127 D CB 2.291 43.146 40.800 0.092 0.000 1.401 127 D HN 0.389 nan 8.370 nan 0.000 0.429 128 T N 1.834 116.523 114.554 0.225 0.000 3.143 128 T HA 0.396 4.759 4.350 0.022 0.000 0.312 128 T C -1.045 173.762 174.700 0.179 0.000 0.986 128 T CA -0.919 61.345 62.100 0.273 0.000 1.024 128 T CB 1.231 70.281 68.868 0.304 0.000 1.030 128 T HN 0.106 nan 8.240 nan 0.000 0.448 129 K N 2.369 122.871 120.400 0.170 0.000 2.182 129 K HA 0.731 5.065 4.320 0.022 0.000 0.262 129 K C -0.572 176.088 176.600 0.099 0.000 0.957 129 K CA -0.722 55.635 56.287 0.116 0.000 0.842 129 K CB 2.490 35.053 32.500 0.104 0.000 1.099 129 K HN 0.377 nan 8.250 nan 0.000 0.438 130 V N 2.659 122.613 119.914 0.066 0.000 2.513 130 V HA 0.485 4.619 4.120 0.022 0.000 0.299 130 V C -0.138 175.976 176.094 0.032 0.000 1.035 130 V CA -0.988 61.337 62.300 0.042 0.000 0.889 130 V CB 1.812 33.651 31.823 0.026 0.000 0.988 130 V HN 0.570 nan 8.190 nan 0.000 0.440 131 V N 2.550 122.476 119.914 0.019 0.000 2.823 131 V HA 0.760 4.893 4.120 0.022 0.000 0.312 131 V C -2.629 173.468 176.094 0.006 0.000 1.072 131 V CA -2.592 59.718 62.300 0.017 0.000 0.937 131 V CB 1.888 33.724 31.823 0.021 0.000 1.013 131 V HN 0.676 nan 8.190 nan 0.000 0.430 132 P HA 0.123 nan 4.420 nan 0.000 0.270 132 P C -0.445 176.855 177.300 -0.000 0.000 1.221 132 P CA -0.025 63.078 63.100 0.005 0.000 0.788 132 P CB 0.412 32.117 31.700 0.009 0.000 0.904 133 R N 0.424 120.923 120.500 -0.001 0.000 2.590 133 R HA 0.340 4.693 4.340 0.022 0.000 0.274 133 R C 1.535 177.836 176.300 0.001 0.000 1.061 133 R CA 0.806 56.903 56.100 -0.004 0.000 1.081 133 R CB -0.410 29.888 30.300 -0.003 0.000 0.984 133 R HN 0.861 nan 8.270 nan 0.000 0.448 134 G N 1.266 110.066 108.800 -0.000 0.000 2.454 134 G HA2 -0.427 3.547 3.960 0.022 0.000 0.225 134 G HA3 -0.427 3.547 3.960 0.022 0.000 0.225 134 G C 1.067 175.977 174.900 0.015 0.000 1.138 134 G CA 0.343 45.449 45.100 0.010 0.000 0.667 134 G HN 0.682 nan 8.290 nan 0.000 0.512 135 A N -0.325 122.503 122.820 0.013 0.000 1.978 135 A HA 0.324 4.657 4.320 0.022 0.000 0.220 135 A C 1.816 179.417 177.584 0.029 0.000 1.170 135 A CA 2.652 54.705 52.037 0.025 0.000 0.636 135 A CB -0.759 18.255 19.000 0.023 0.000 0.810 135 A HN 2.379 nan 8.150 nan 0.000 0.448 136 C N -2.226 117.060 119.300 -0.022 0.000 3.173 136 C HA 0.648 5.121 4.460 0.022 0.000 0.310 136 C C -1.232 173.651 174.990 -0.178 0.000 1.306 136 C CA -0.853 58.103 59.018 -0.104 0.000 1.426 136 C CB 1.259 28.867 27.740 -0.221 0.000 1.800 136 C HN 0.362 nan 8.230 nan 0.000 0.470 137 D N 2.103 122.348 120.400 -0.259 0.000 2.494 137 D HA 0.344 4.998 4.640 0.022 0.000 0.217 137 D C 0.900 177.060 176.300 -0.235 0.000 1.153 137 D CA 0.452 54.360 54.000 -0.153 0.000 0.954 137 D CB -0.090 40.720 40.800 0.016 0.000 1.034 137 D HN 0.749 nan 8.370 nan 0.000 0.518 138 K N 1.102 121.401 120.400 -0.170 0.000 9.671 138 K HA -0.253 4.080 4.320 0.022 0.000 0.509 138 K C 0.574 177.080 176.600 -0.157 0.000 0.371 138 K CA 1.698 57.917 56.287 -0.115 0.000 1.956 138 K CB -1.391 31.084 32.500 -0.042 0.000 0.711 138 K HN 0.614 nan 8.250 nan 0.000 1.081 139 M N -1.495 117.955 119.600 -0.250 0.000 2.694 139 M HA 0.643 5.136 4.480 0.022 0.000 0.276 139 M C -1.761 174.413 176.300 -0.210 0.000 1.167 139 M CA -0.903 54.279 55.300 -0.197 0.000 0.849 139 M CB 1.903 34.531 32.600 0.046 0.000 1.705 139 M HN 0.095 nan 8.290 nan 0.000 0.504 140 F N 1.078 121.100 119.950 0.120 0.000 2.599 140 F HA 0.791 5.328 4.527 0.017 0.000 0.311 140 F C -0.859 174.985 175.800 0.073 0.000 1.076 140 F CA -1.033 57.023 58.000 0.092 0.000 0.937 140 F CB 2.566 41.606 39.000 0.066 0.000 1.282 140 F HN 0.465 nan 8.300 nan 0.000 0.460 141 I N 2.053 122.773 120.570 0.249 0.000 2.569 141 I HA 0.238 4.422 4.170 0.022 0.000 0.290 141 I C -1.057 175.114 176.117 0.090 0.000 1.088 141 I CA -0.667 60.643 61.300 0.016 0.000 1.047 141 I CB 2.105 40.020 38.000 -0.142 0.000 1.237 141 I HN 0.552 nan 8.210 nan 0.000 0.421 142 N N 4.260 122.955 118.700 -0.009 0.000 2.405 142 N HA 0.557 5.310 4.740 0.022 0.000 0.299 142 N C -1.175 174.324 175.510 -0.019 0.000 1.075 142 N CA -0.052 53.010 53.050 0.021 0.000 0.884 142 N CB 2.118 40.596 38.487 -0.014 0.000 1.194 142 N HN 0.707 nan 8.380 nan 0.000 0.491 143 T N -0.814 113.777 114.554 0.061 0.000 2.903 143 T HA 0.554 4.918 4.350 0.022 0.000 0.299 143 T C -0.767 173.943 174.700 0.018 0.000 1.093 143 T CA -0.645 61.451 62.100 -0.006 0.000 1.002 143 T CB 1.586 70.433 68.868 -0.035 0.000 1.127 143 T HN 0.314 nan 8.240 nan 0.000 0.488 144 T N 1.242 115.790 114.554 -0.010 0.000 2.879 144 T HA 0.723 5.086 4.350 0.022 0.000 0.290 144 T C 0.110 174.814 174.700 0.007 0.000 0.993 144 T CA -0.748 61.352 62.100 0.001 0.000 0.975 144 T CB 1.503 70.368 68.868 -0.005 0.000 0.981 144 T HN 1.100 nan 8.240 nan 0.000 0.439 145 G N 1.986 110.797 108.800 0.017 0.000 2.417 145 G HA2 0.786 4.759 3.960 0.022 0.000 0.334 145 G HA3 0.786 4.759 3.960 0.022 0.000 0.334 145 G C -1.258 173.664 174.900 0.037 0.000 1.150 145 G CA -0.485 44.629 45.100 0.024 0.000 0.923 145 G HN 0.648 nan 8.290 nan 0.000 0.485 146 I N 0.512 121.117 120.570 0.059 0.000 2.656 146 I HA 0.647 4.831 4.170 0.022 0.000 0.292 146 I C 0.178 176.331 176.117 0.059 0.000 1.144 146 I CA -0.321 61.021 61.300 0.070 0.000 1.038 146 I CB 2.012 40.075 38.000 0.105 0.000 1.244 146 I HN 0.772 nan 8.210 nan 0.000 0.420 147 G N 5.125 113.948 108.800 0.039 0.000 2.682 147 G HA2 0.578 4.551 3.960 0.022 0.000 0.290 147 G HA3 0.578 4.551 3.960 0.022 0.000 0.290 147 G C -1.688 173.225 174.900 0.021 0.000 1.425 147 G CA -0.560 44.549 45.100 0.015 0.000 0.807 147 G HN 0.517 nan 8.290 nan 0.000 0.482 148 E N -0.037 120.169 120.200 0.010 0.000 2.179 148 E HA 0.457 4.820 4.350 0.022 0.000 0.275 148 E C -0.480 176.125 176.600 0.008 0.000 0.945 148 E CA -0.646 55.763 56.400 0.014 0.000 0.792 148 E CB 2.598 32.306 29.700 0.014 0.000 1.125 148 E HN 0.298 nan 8.360 nan 0.000 0.397 149 I N 3.422 123.998 120.570 0.010 0.000 2.441 149 I HA -0.015 4.169 4.170 0.022 0.000 0.287 149 I C 1.029 177.150 176.117 0.007 0.000 1.049 149 I CA -0.063 61.241 61.300 0.007 0.000 1.381 149 I CB 0.714 38.718 38.000 0.007 0.000 1.409 149 I HN 0.535 nan 8.210 nan 0.000 0.523 150 L N 7.054 128.280 121.223 0.006 0.000 2.477 150 L HA 0.130 4.484 4.340 0.022 0.000 0.220 150 L C 0.163 177.038 176.870 0.007 0.000 1.106 150 L CA 0.191 55.035 54.840 0.006 0.000 0.851 150 L CB -0.018 42.044 42.059 0.004 0.000 0.994 150 L HN 0.512 nan 8.230 nan 0.000 0.462 151 V N -5.344 114.575 119.914 0.008 0.000 3.114 151 V HA 0.614 4.748 4.120 0.022 0.000 0.308 151 V C -1.684 174.415 176.094 0.009 0.000 1.168 151 V CA -0.899 61.407 62.300 0.010 0.000 1.015 151 V CB 2.683 34.515 31.823 0.014 0.000 1.050 151 V HN -0.183 nan 8.190 nan 0.000 0.433 152 D N 2.438 122.843 120.400 0.008 0.000 2.696 152 D HA 0.665 5.318 4.640 0.022 0.000 0.251 152 D C -2.284 174.020 176.300 0.007 0.000 1.188 152 D CA -0.748 53.255 54.000 0.005 0.000 0.876 152 D CB 2.217 43.020 40.800 0.004 0.000 1.334 152 D HN 0.787 nan 8.370 nan 0.000 0.540 153 P HA 0.535 nan 4.420 nan 0.000 0.274 153 P C -1.038 176.265 177.300 0.005 0.000 1.246 153 P CA -0.645 62.453 63.100 -0.003 0.000 0.795 153 P CB 0.856 32.545 31.700 -0.019 0.000 1.006 154 A N 1.553 124.373 122.820 0.001 0.000 2.311 154 A HA 0.672 5.005 4.320 0.022 0.000 0.334 154 A C -2.492 175.097 177.584 0.008 0.000 1.139 154 A CA -1.809 50.233 52.037 0.008 0.000 0.830 154 A CB -0.088 18.915 19.000 0.005 0.000 1.234 154 A HN 0.389 nan 8.150 nan 0.000 0.483 155 P HA 0.261 nan 4.420 nan 0.000 0.266 155 P C -0.492 176.814 177.300 0.010 0.000 1.195 155 P CA 0.366 63.481 63.100 0.025 0.000 0.768 155 P CB 0.885 32.603 31.700 0.030 0.000 0.838 156 S N 1.257 116.961 115.700 0.006 0.000 2.563 156 S HA 0.437 4.920 4.470 0.022 0.000 0.279 156 S C 1.308 175.906 174.600 -0.003 0.000 1.155 156 S CA -0.150 58.048 58.200 -0.003 0.000 0.928 156 S CB 0.451 63.643 63.200 -0.014 0.000 1.107 156 S HN 0.534 nan 8.310 nan 0.000 0.462 157 G N 2.604 111.402 108.800 -0.002 0.000 2.605 157 G HA2 -0.210 3.763 3.960 0.022 0.000 0.222 157 G HA3 -0.210 3.763 3.960 0.022 0.000 0.222 157 G C 0.744 175.642 174.900 -0.004 0.000 1.092 157 G CA 1.390 46.489 45.100 -0.001 0.000 0.730 157 G HN 0.912 nan 8.290 nan 0.000 0.588 158 D N -1.208 119.185 120.400 -0.012 0.000 2.368 158 D HA 0.075 4.728 4.640 0.022 0.000 0.218 158 D C 1.739 178.019 176.300 -0.032 0.000 1.112 158 D CA -0.285 53.704 54.000 -0.018 0.000 0.834 158 D CB -0.156 40.632 40.800 -0.020 0.000 0.953 158 D HN 0.274 nan 8.370 nan 0.000 0.505 159 R N 0.021 120.498 120.500 -0.038 0.000 2.472 159 R HA 0.401 4.754 4.340 0.022 0.000 0.279 159 R C 0.307 176.568 176.300 -0.065 0.000 0.953 159 R CA -0.236 55.807 56.100 -0.096 0.000 1.088 159 R CB 1.006 31.224 30.300 -0.136 0.000 1.197 159 R HN 0.088 nan 8.270 nan 0.000 0.536 160 A N 2.314 125.146 122.820 0.020 0.000 2.477 160 A HA 0.270 4.604 4.320 0.022 0.000 0.246 160 A C 0.122 177.747 177.584 0.068 0.000 1.078 160 A CA 0.030 52.116 52.037 0.082 0.000 0.770 160 A CB 0.172 19.207 19.000 0.058 0.000 1.011 160 A HN 0.407 nan 8.150 nan 0.000 0.494 161 R N 1.274 121.850 120.500 0.126 0.000 2.707 161 R HA 0.629 4.982 4.340 0.022 0.000 0.272 161 R C -3.327 173.019 176.300 0.076 0.000 1.011 161 R CA -2.054 54.097 56.100 0.085 0.000 0.893 161 R CB 0.504 30.849 30.300 0.074 0.000 1.233 161 R HN 0.290 nan 8.270 nan 0.000 0.464 162 P HA -0.013 nan 4.420 nan 0.000 0.255 162 P C 0.475 177.791 177.300 0.026 0.000 1.161 162 P CA 2.104 65.220 63.100 0.028 0.000 0.768 162 P CB 0.411 32.121 31.700 0.017 0.000 0.746 163 G N 2.148 110.955 108.800 0.013 0.000 2.179 163 G HA2 -0.167 3.806 3.960 0.022 0.000 0.220 163 G HA3 -0.167 3.806 3.960 0.022 0.000 0.220 163 G C -0.127 174.770 174.900 -0.006 0.000 0.990 163 G CA -0.486 44.614 45.100 0.000 0.000 0.646 163 G HN 0.458 nan 8.290 nan 0.000 0.517 164 D N 1.149 121.552 120.400 0.006 0.000 2.345 164 D HA 0.589 5.242 4.640 0.022 0.000 0.247 164 D C 0.826 177.117 176.300 -0.016 0.000 1.108 164 D CA 0.855 54.842 54.000 -0.022 0.000 0.894 164 D CB 1.366 42.173 40.800 0.013 0.000 1.203 164 D HN 0.663 nan 8.370 nan 0.000 0.430 165 A N 2.418 125.217 122.820 -0.034 0.000 2.354 165 A HA 0.465 4.799 4.320 0.022 0.000 0.269 165 A C 0.149 177.727 177.584 -0.011 0.000 1.109 165 A CA -0.432 51.594 52.037 -0.019 0.000 0.800 165 A CB 0.209 19.192 19.000 -0.027 0.000 1.045 165 A HN 0.560 nan 8.150 nan 0.000 0.489 166 I N 2.843 123.414 120.570 0.002 0.000 2.330 166 I HA 0.305 4.488 4.170 0.022 0.000 0.289 166 I C -0.585 175.531 176.117 -0.001 0.000 1.001 166 I CA -0.025 61.277 61.300 0.003 0.000 1.193 166 I CB 0.982 38.988 38.000 0.011 0.000 1.345 166 I HN 0.468 nan 8.210 nan 0.000 0.461 167 L N 6.675 127.896 121.223 -0.004 0.000 2.334 167 L HA 0.625 4.978 4.340 0.022 0.000 0.273 167 L C -0.651 176.218 176.870 -0.001 0.000 1.013 167 L CA -0.861 53.977 54.840 -0.003 0.000 0.816 167 L CB 2.422 44.478 42.059 -0.005 0.000 1.278 167 L HN 0.467 nan 8.230 nan 0.000 0.431 168 I N 0.290 120.862 120.570 0.003 0.000 2.530 168 I HA 0.191 4.374 4.170 0.022 0.000 0.297 168 I C 1.144 177.273 176.117 0.019 0.000 1.011 168 I CA 0.197 61.501 61.300 0.007 0.000 1.107 168 I CB 2.278 40.279 38.000 0.002 0.000 1.285 168 I HN 0.710 nan 8.210 nan 0.000 0.436 169 S N 4.452 120.165 115.700 0.022 0.000 2.515 169 S HA 0.344 4.827 4.470 0.022 0.000 0.231 169 S C 0.607 175.242 174.600 0.058 0.000 0.987 169 S CA 0.816 59.037 58.200 0.034 0.000 0.936 169 S CB -0.478 62.740 63.200 0.031 0.000 0.766 169 S HN 1.080 nan 8.310 nan 0.000 0.528 170 G N 0.182 109.017 108.800 0.060 0.000 2.325 170 G HA2 0.380 4.354 3.960 0.022 0.000 0.295 170 G HA3 0.380 4.354 3.960 0.022 0.000 0.295 170 G C -0.951 173.991 174.900 0.070 0.000 1.274 170 G CA -0.269 44.883 45.100 0.087 0.000 0.857 170 G HN 0.772 nan 8.290 nan 0.000 0.499 171 S N 0.014 115.760 115.700 0.076 0.000 2.585 171 S HA 0.643 5.126 4.470 0.022 0.000 0.273 171 S C 0.387 174.992 174.600 0.007 0.000 1.339 171 S CA -0.267 57.976 58.200 0.072 0.000 1.028 171 S CB 0.904 64.169 63.200 0.108 0.000 0.906 171 S HN 0.583 nan 8.310 nan 0.000 0.528 172 M N 1.929 121.532 119.600 0.004 0.000 2.404 172 M HA 0.514 5.008 4.480 0.022 0.000 0.338 172 M C 1.377 177.668 176.300 -0.016 0.000 1.150 172 M CA 0.474 55.766 55.300 -0.014 0.000 1.016 172 M CB 0.706 33.293 32.600 -0.021 0.000 1.672 172 M HN 1.241 nan 8.290 nan 0.000 0.448 173 G N 1.615 110.406 108.800 -0.014 0.000 2.234 173 G HA2 -0.226 3.747 3.960 0.022 0.000 0.235 173 G HA3 -0.226 3.747 3.960 0.022 0.000 0.235 173 G C 0.622 175.507 174.900 -0.025 0.000 0.997 173 G CA 0.313 45.404 45.100 -0.014 0.000 0.623 173 G HN 0.698 nan 8.290 nan 0.000 0.514 174 D N 0.069 120.452 120.400 -0.029 0.000 2.137 174 D HA -0.190 4.464 4.640 0.022 0.000 0.189 174 D C 1.768 178.049 176.300 -0.031 0.000 0.998 174 D CA 1.624 55.600 54.000 -0.040 0.000 0.839 174 D CB -0.385 40.379 40.800 -0.060 0.000 0.962 174 D HN 0.573 nan 8.370 nan 0.000 0.446 175 H N 0.895 119.917 119.070 -0.080 0.000 2.267 175 H HA -0.119 4.450 4.556 0.021 0.000 0.297 175 H C 2.203 177.462 175.328 -0.115 0.000 1.080 175 H CA 2.206 58.199 56.048 -0.092 0.000 1.278 175 H CB -0.470 29.246 29.762 -0.076 0.000 1.365 175 H HN 0.157 nan 8.280 nan 0.000 0.489 176 G N 1.881 110.654 108.800 -0.044 0.000 2.469 176 G HA2 -0.249 3.724 3.960 0.022 0.000 0.219 176 G HA3 -0.249 3.724 3.960 0.022 0.000 0.219 176 G C 2.015 176.826 174.900 -0.149 0.000 1.150 176 G CA 0.733 45.779 45.100 -0.090 0.000 0.763 176 G HN 0.417 nan 8.290 nan 0.000 0.561 177 L N 0.657 121.807 121.223 -0.121 0.000 2.046 177 L HA -0.100 4.253 4.340 0.022 0.000 0.208 177 L C 3.146 179.934 176.870 -0.137 0.000 1.077 177 L CA 2.323 57.089 54.840 -0.124 0.000 0.747 177 L CB -0.671 41.305 42.059 -0.137 0.000 0.896 177 L HN 0.467 nan 8.230 nan 0.000 0.432 178 T N -1.178 113.275 114.554 -0.169 0.000 2.821 178 T HA -0.150 4.213 4.350 0.022 0.000 0.267 178 T C 1.800 176.393 174.700 -0.180 0.000 1.046 178 T CA 1.264 63.282 62.100 -0.136 0.000 1.139 178 T CB -0.233 68.575 68.868 -0.099 0.000 0.871 178 T HN 0.344 nan 8.240 nan 0.000 0.454 179 I N 0.295 120.644 120.570 -0.369 0.000 2.406 179 I HA 0.025 4.209 4.170 0.022 0.000 0.249 179 I C 2.237 178.267 176.117 -0.145 0.000 1.122 179 I CA 0.251 61.358 61.300 -0.322 0.000 1.431 179 I CB -0.273 37.412 38.000 -0.524 0.000 1.087 179 I HN 0.215 nan 8.210 nan 0.000 0.424 180 L N 0.890 122.043 121.223 -0.117 0.000 2.081 180 L HA -0.224 4.129 4.340 0.022 0.000 0.212 180 L C 2.739 179.619 176.870 0.016 0.000 1.080 180 L CA 2.229 57.047 54.840 -0.037 0.000 0.754 180 L CB -1.074 40.968 42.059 -0.028 0.000 0.893 180 L HN 0.374 nan 8.230 nan 0.000 0.433 181 S N -2.903 112.811 115.700 0.024 0.000 2.478 181 S HA -0.074 4.410 4.470 0.022 0.000 0.222 181 S C 1.774 176.426 174.600 0.087 0.000 1.008 181 S CA 0.014 58.279 58.200 0.108 0.000 0.928 181 S CB -0.108 63.209 63.200 0.195 0.000 0.781 181 S HN 0.400 nan 8.310 nan 0.000 0.518 182 Q N 1.584 121.415 119.800 0.052 0.000 2.049 182 Q HA 0.087 4.441 4.340 0.022 0.000 0.198 182 Q C 2.196 178.232 176.000 0.060 0.000 0.971 182 Q CA 1.030 56.872 55.803 0.064 0.000 0.833 182 Q CB -0.319 28.467 28.738 0.081 0.000 0.896 182 Q HN 0.587 nan 8.270 nan 0.000 0.434 183 R N 0.511 121.038 120.500 0.046 0.000 2.377 183 R HA -0.098 4.255 4.340 0.022 0.000 0.207 183 R C 1.024 177.355 176.300 0.051 0.000 1.075 183 R CA 0.833 56.961 56.100 0.047 0.000 1.035 183 R CB 0.250 30.569 30.300 0.032 0.000 0.857 183 R HN 0.265 nan 8.270 nan 0.000 0.475 184 Q N -1.870 117.964 119.800 0.056 0.000 2.139 184 Q HA 0.178 4.531 4.340 0.022 0.000 0.219 184 Q C 0.539 176.563 176.000 0.041 0.000 0.805 184 Q CA 0.362 56.200 55.803 0.058 0.000 1.024 184 Q CB 1.737 30.524 28.738 0.082 0.000 1.163 184 Q HN 0.459 nan 8.270 nan 0.000 0.485 185 G N 1.414 110.236 108.800 0.037 0.000 2.189 185 G HA2 -0.298 3.675 3.960 0.022 0.000 0.267 185 G HA3 -0.298 3.675 3.960 0.022 0.000 0.267 185 G C 0.251 175.144 174.900 -0.012 0.000 0.975 185 G CA 0.263 45.374 45.100 0.018 0.000 0.644 185 G HN 0.292 nan 8.290 nan 0.000 0.537 186 L N -0.086 121.126 121.223 -0.018 0.000 2.417 186 L HA 0.387 4.741 4.340 0.022 0.000 0.268 186 L C 1.306 178.142 176.870 -0.057 0.000 1.158 186 L CA -0.656 54.118 54.840 -0.110 0.000 0.819 186 L CB 0.631 42.599 42.059 -0.151 0.000 1.112 186 L HN -0.016 nan 8.230 nan 0.000 0.458 187 N N 1.071 119.680 118.700 -0.151 0.000 2.463 187 N HA 0.172 4.926 4.740 0.022 0.000 0.183 187 N C 0.288 175.834 175.510 0.060 0.000 1.064 187 N CA -0.022 53.006 53.050 -0.036 0.000 0.879 187 N CB 0.200 38.656 38.487 -0.051 0.000 1.148 187 N HN 0.451 nan 8.380 nan 0.000 0.451 188 F N 0.577 120.469 119.950 -0.097 0.000 1.374 188 F HA -0.354 4.186 4.527 0.021 0.000 0.067 188 F C 1.065 176.835 175.800 -0.050 0.000 0.131 188 F CA 0.315 58.260 58.000 -0.093 0.000 0.284 188 F CB -0.985 37.959 39.000 -0.094 0.000 0.725 188 F HN -0.003 nan 8.300 nan 0.000 0.665 189 A N 0.483 123.440 122.820 0.227 0.000 2.561 189 A HA 0.401 4.734 4.320 0.022 0.000 0.234 189 A C 1.078 178.714 177.584 0.087 0.000 1.055 189 A CA 0.224 52.328 52.037 0.112 0.000 0.756 189 A CB -0.160 18.894 19.000 0.089 0.000 0.986 189 A HN 1.571 nan 8.150 nan 0.000 0.505 190 A N 1.467 124.322 122.820 0.058 0.000 2.178 190 A HA -0.100 4.233 4.320 0.022 0.000 0.218 190 A C 1.501 179.115 177.584 0.050 0.000 1.157 190 A CA 1.756 53.823 52.037 0.050 0.000 0.689 190 A CB -0.322 18.700 19.000 0.036 0.000 0.787 190 A HN 0.929 nan 8.150 nan 0.000 0.465 191 D N -0.682 119.747 120.400 0.048 0.000 2.349 191 D HA 0.058 4.711 4.640 0.022 0.000 0.214 191 D C -0.229 176.091 176.300 0.034 0.000 1.063 191 D CA 0.024 54.048 54.000 0.040 0.000 0.847 191 D CB -0.169 40.652 40.800 0.035 0.000 0.933 191 D HN 0.090 nan 8.370 nan 0.000 0.513 192 V N 2.339 122.276 119.914 0.038 0.000 2.353 192 V HA 0.277 4.411 4.120 0.022 0.000 0.264 192 V C 0.504 176.621 176.094 0.038 0.000 1.049 192 V CA -0.458 61.854 62.300 0.019 0.000 0.896 192 V CB 0.150 31.978 31.823 0.008 0.000 1.025 192 V HN 0.568 nan 8.190 nan 0.000 0.475 193 C N 2.215 121.538 119.300 0.038 0.000 3.288 193 C HA 0.753 5.227 4.460 0.022 0.000 0.318 193 C C 0.230 175.271 174.990 0.084 0.000 1.356 193 C CA -1.024 58.042 59.018 0.081 0.000 1.359 193 C CB 1.205 29.013 27.740 0.112 0.000 1.688 193 C HN 0.646 nan 8.230 nan 0.000 0.467 194 S N 0.867 116.670 115.700 0.173 0.000 2.558 194 S HA 0.205 4.689 4.470 0.022 0.000 0.287 194 S C 0.808 175.520 174.600 0.186 0.000 1.321 194 S CA 0.897 59.249 58.200 0.254 0.000 1.048 194 S CB 0.162 63.703 63.200 0.569 0.000 0.844 194 S HN 0.999 nan 8.310 nan 0.000 0.512 195 D N 1.911 122.376 120.400 0.109 0.000 2.501 195 D HA 0.094 4.748 4.640 0.022 0.000 0.226 195 D C 0.177 176.552 176.300 0.125 0.000 1.198 195 D CA -0.259 53.695 54.000 -0.077 0.000 0.830 195 D CB -0.384 40.157 40.800 -0.433 0.000 1.014 195 D HN 0.271 nan 8.370 nan 0.000 0.496 196 S N 0.122 115.944 115.700 0.203 0.000 2.571 196 S HA 0.400 4.883 4.470 0.022 0.000 0.297 196 S C -0.116 174.497 174.600 0.022 0.000 1.234 196 S CA -0.026 58.291 58.200 0.196 0.000 1.120 196 S CB -0.518 62.895 63.200 0.356 0.000 0.923 196 S HN 0.546 nan 8.310 nan 0.000 0.504 197 A N 4.418 127.133 122.820 -0.174 0.000 2.604 197 A HA 0.670 5.003 4.320 0.022 0.000 0.295 197 A C -0.408 176.962 177.584 -0.357 0.000 1.067 197 A CA -0.764 50.958 52.037 -0.525 0.000 0.683 197 A CB 1.372 20.248 19.000 -0.207 0.000 1.281 197 A HN 0.627 nan 8.150 nan 0.000 0.407 198 S N 0.543 116.025 115.700 -0.364 0.000 2.499 198 S HA 0.450 4.933 4.470 0.022 0.000 0.275 198 S C 0.263 174.823 174.600 -0.068 0.000 1.257 198 S CA -0.260 57.883 58.200 -0.095 0.000 1.050 198 S CB 0.090 63.285 63.200 -0.008 0.000 0.937 198 S HN 0.500 nan 8.310 nan 0.000 0.490 199 L N 3.571 124.777 121.223 -0.028 0.000 3.017 199 L HA 0.207 4.561 4.340 0.022 0.000 0.255 199 L C 1.569 178.431 176.870 -0.013 0.000 1.247 199 L CA -0.399 54.429 54.840 -0.021 0.000 1.038 199 L CB -0.439 41.616 42.059 -0.006 0.000 1.380 199 L HN 0.546 nan 8.230 nan 0.000 0.548 200 N N 1.105 119.797 118.700 -0.014 0.000 2.135 200 N HA -0.186 4.567 4.740 0.022 0.000 0.186 200 N C 1.724 177.226 175.510 -0.014 0.000 1.027 200 N CA 1.139 54.182 53.050 -0.012 0.000 0.849 200 N CB -0.169 38.310 38.487 -0.013 0.000 1.002 200 N HN 0.253 nan 8.380 nan 0.000 0.425 201 R N 0.515 121.004 120.500 -0.019 0.000 2.091 201 R HA -0.005 4.348 4.340 0.022 0.000 0.238 201 R C 2.354 178.645 176.300 -0.016 0.000 1.136 201 R CA 1.292 57.381 56.100 -0.019 0.000 0.959 201 R CB -0.488 29.797 30.300 -0.024 0.000 0.856 201 R HN 0.071 nan 8.270 nan 0.000 0.437 202 V N 0.048 119.952 119.914 -0.017 0.000 2.287 202 V HA -0.245 3.889 4.120 0.022 0.000 0.248 202 V C 2.253 178.342 176.094 -0.007 0.000 1.053 202 V CA 1.774 64.067 62.300 -0.012 0.000 1.027 202 V CB -0.393 31.423 31.823 -0.011 0.000 0.646 202 V HN 0.150 nan 8.190 nan 0.000 0.447 203 V N -0.027 119.883 119.914 -0.006 0.000 2.261 203 V HA -0.330 3.803 4.120 0.022 0.000 0.246 203 V C 2.492 178.584 176.094 -0.002 0.000 1.047 203 V CA 2.472 64.771 62.300 -0.002 0.000 1.015 203 V CB -0.611 31.211 31.823 -0.001 0.000 0.642 203 V HN 0.722 nan 8.190 nan 0.000 0.446 204 E N 0.369 120.566 120.200 -0.005 0.000 2.065 204 E HA -0.334 4.029 4.350 0.022 0.000 0.201 204 E C 2.307 178.905 176.600 -0.003 0.000 1.016 204 E CA 2.225 58.623 56.400 -0.004 0.000 0.818 204 E CB -0.265 29.430 29.700 -0.007 0.000 0.749 204 E HN 0.522 nan 8.360 nan 0.000 0.453 205 K N -0.034 120.363 120.400 -0.005 0.000 2.097 205 K HA -0.136 4.197 4.320 0.022 0.000 0.206 205 K C 2.274 178.872 176.600 -0.003 0.000 1.049 205 K CA 1.179 57.463 56.287 -0.004 0.000 0.933 205 K CB -0.088 32.408 32.500 -0.006 0.000 0.717 205 K HN 0.212 nan 8.250 nan 0.000 0.442 206 L N 0.059 121.281 121.223 -0.002 0.000 1.994 206 L HA -0.201 4.152 4.340 0.022 0.000 0.208 206 L C 2.366 179.236 176.870 0.001 0.000 1.071 206 L CA 1.035 55.874 54.840 -0.002 0.000 0.745 206 L CB -0.358 41.701 42.059 -0.001 0.000 0.892 206 L HN 0.040 nan 8.230 nan 0.000 0.431 207 V N -0.278 119.639 119.914 0.004 0.000 2.453 207 V HA -0.194 3.939 4.120 0.022 0.000 0.247 207 V C 2.107 178.205 176.094 0.007 0.000 1.048 207 V CA 1.372 63.677 62.300 0.008 0.000 1.049 207 V CB 0.066 31.895 31.823 0.009 0.000 0.672 207 V HN 0.326 nan 8.190 nan 0.000 0.457 208 L N -1.252 119.973 121.223 0.004 0.000 2.416 208 L HA 0.071 4.425 4.340 0.022 0.000 0.216 208 L C 2.163 179.034 176.870 0.002 0.000 1.098 208 L CA 0.960 55.802 54.840 0.003 0.000 0.840 208 L CB -0.074 41.986 42.059 0.002 0.000 0.981 208 L HN 0.323 nan 8.230 nan 0.000 0.462 209 E N -1.160 119.041 120.200 0.000 0.000 2.330 209 E HA -0.006 4.357 4.350 0.022 0.000 0.200 209 E C 1.980 178.579 176.600 -0.002 0.000 0.922 209 E CA 0.151 56.550 56.400 -0.001 0.000 0.935 209 E CB 0.766 30.465 29.700 -0.002 0.000 0.917 209 E HN 0.092 nan 8.360 nan 0.000 0.491 210 V N -0.098 119.814 119.914 -0.003 0.000 2.581 210 V HA 0.237 4.370 4.120 0.022 0.000 0.240 210 V C 1.020 177.111 176.094 -0.006 0.000 1.054 210 V CA 0.869 63.165 62.300 -0.007 0.000 1.076 210 V CB -0.022 31.794 31.823 -0.010 0.000 0.748 210 V HN 0.439 nan 8.190 nan 0.000 0.474 211 G N 0.464 109.264 108.800 -0.000 0.000 2.796 211 G HA2 -0.163 3.810 3.960 0.022 0.000 0.571 211 G HA3 -0.163 3.810 3.960 0.022 0.000 0.571 211 G C -0.171 174.734 174.900 0.010 0.000 1.370 211 G CA -0.045 45.059 45.100 0.008 0.000 0.856 211 G HN 0.531 nan 8.290 nan 0.000 0.538 212 D N -1.187 119.232 120.400 0.032 0.000 2.755 212 D HA -0.170 4.483 4.640 0.022 0.000 0.227 212 D C 0.784 177.122 176.300 0.064 0.000 1.211 212 D CA 1.180 55.222 54.000 0.069 0.000 0.663 212 D CB -0.784 40.049 40.800 0.055 0.000 0.983 212 D HN 0.686 nan 8.370 nan 0.000 0.407 213 I N 1.488 122.106 120.570 0.079 0.000 2.352 213 I HA 0.060 4.244 4.170 0.022 0.000 0.290 213 I C 1.892 178.124 176.117 0.191 0.000 1.036 213 I CA -0.071 61.271 61.300 0.070 0.000 1.336 213 I CB 0.737 38.761 38.000 0.041 0.000 1.407 213 I HN 0.266 nan 8.210 nan 0.000 0.497 214 H N 4.459 123.529 119.070 -0.001 0.000 2.344 214 H HA 0.221 4.791 4.556 0.022 0.000 0.307 214 H C -0.217 175.110 175.328 -0.002 0.000 1.057 214 H CA 0.612 56.659 56.048 -0.001 0.000 1.373 214 H CB 1.038 30.799 29.762 -0.001 0.000 1.421 214 H HN 0.292 nan 8.280 nan 0.000 0.532 215 V N 2.537 122.531 119.914 0.134 0.000 2.686 215 V HA 0.218 4.352 4.120 0.022 0.000 0.306 215 V C -0.897 175.221 176.094 0.040 0.000 1.065 215 V CA -0.644 61.695 62.300 0.065 0.000 0.894 215 V CB 2.894 34.749 31.823 0.053 0.000 1.004 215 V HN 0.165 nan 8.190 nan 0.000 0.424 216 L N 4.231 125.470 121.223 0.026 0.000 2.362 216 L HA 0.817 5.170 4.340 0.022 0.000 0.271 216 L C -0.311 176.564 176.870 0.008 0.000 1.002 216 L CA -0.540 54.309 54.840 0.015 0.000 0.818 216 L CB 1.999 44.066 42.059 0.013 0.000 1.298 216 L HN 0.768 nan 8.230 nan 0.000 0.420 217 R N 1.175 121.677 120.500 0.003 0.000 2.664 217 R HA 0.402 4.756 4.340 0.022 0.000 0.260 217 R C -1.907 174.389 176.300 -0.005 0.000 1.062 217 R CA -0.658 55.440 56.100 -0.002 0.000 0.902 217 R CB 1.451 31.747 30.300 -0.005 0.000 1.258 217 R HN 0.677 nan 8.270 nan 0.000 0.465 218 D N 3.012 123.408 120.400 -0.008 0.000 2.308 218 D HA 0.368 5.021 4.640 0.022 0.000 0.242 218 D C -2.430 173.858 176.300 -0.019 0.000 1.059 218 D CA -2.107 51.886 54.000 -0.011 0.000 0.830 218 D CB 1.845 42.642 40.800 -0.005 0.000 1.161 218 D HN 0.175 nan 8.370 nan 0.000 0.494 219 P HA 0.090 nan 4.420 nan 0.000 0.244 219 P C 0.743 178.025 177.300 -0.030 0.000 1.769 219 P CA -0.192 62.888 63.100 -0.034 0.000 1.102 219 P CB 0.268 31.942 31.700 -0.043 0.000 1.937 220 T N 0.347 114.884 114.554 -0.029 0.000 2.967 220 T HA 0.052 4.415 4.350 0.022 0.000 0.238 220 T C 0.990 175.678 174.700 -0.021 0.000 1.024 220 T CA 0.048 62.129 62.100 -0.031 0.000 1.234 220 T CB -0.498 68.347 68.868 -0.039 0.000 0.931 220 T HN 0.067 nan 8.240 nan 0.000 0.417 221 R N 2.207 122.692 120.500 -0.025 0.000 2.402 221 R HA 0.425 4.779 4.340 0.022 0.000 0.331 221 R C 1.230 177.532 176.300 0.004 0.000 1.040 221 R CA 0.758 56.848 56.100 -0.016 0.000 0.980 221 R CB -0.926 29.357 30.300 -0.028 0.000 0.967 221 R HN 0.853 nan 8.270 nan 0.000 0.440 222 G N 2.428 111.245 108.800 0.028 0.000 2.153 222 G HA2 -0.185 3.788 3.960 0.022 0.000 0.252 222 G HA3 -0.185 3.788 3.960 0.022 0.000 0.252 222 G C 0.740 175.666 174.900 0.042 0.000 0.994 222 G CA 0.242 45.386 45.100 0.073 0.000 0.698 222 G HN 1.390 nan 8.290 nan 0.000 0.521 223 G N -1.450 107.349 108.800 -0.002 0.000 2.698 223 G HA2 0.020 3.993 3.960 0.022 0.000 0.233 223 G HA3 0.020 3.993 3.960 0.022 0.000 0.233 223 G C 0.806 175.639 174.900 -0.112 0.000 1.352 223 G CA 0.473 45.546 45.100 -0.046 0.000 0.879 223 G HN 1.644 nan 8.290 nan 0.000 0.567 224 L N 0.308 121.443 121.223 -0.146 0.000 2.046 224 L HA 0.266 4.619 4.340 0.022 0.000 0.208 224 L C 3.226 179.961 176.870 -0.225 0.000 1.077 224 L CA 3.338 58.086 54.840 -0.153 0.000 0.747 224 L CB -1.106 40.875 42.059 -0.130 0.000 0.896 224 L HN 1.595 nan 8.230 nan 0.000 0.432 225 A N -1.279 121.284 122.820 -0.428 0.000 1.883 225 A HA -0.279 4.054 4.320 0.022 0.000 0.217 225 A C 2.483 179.900 177.584 -0.277 0.000 1.186 225 A CA 2.603 54.338 52.037 -0.503 0.000 0.624 225 A CB -1.441 16.823 19.000 -1.228 0.000 0.822 225 A HN 0.604 nan 8.150 nan 0.000 0.444 226 T N -2.348 112.075 114.554 -0.218 0.000 2.942 226 T HA -0.117 4.247 4.350 0.022 0.000 0.265 226 T C 1.934 176.604 174.700 -0.050 0.000 1.062 226 T CA 2.336 64.400 62.100 -0.060 0.000 1.139 226 T CB -0.630 68.252 68.868 0.024 0.000 0.883 226 T HN 0.551 nan 8.240 nan 0.000 0.468 227 T N 0.421 114.936 114.554 -0.065 0.000 2.942 227 T HA 0.132 4.496 4.350 0.022 0.000 0.265 227 T C 2.019 176.694 174.700 -0.043 0.000 1.062 227 T CA 0.704 62.777 62.100 -0.045 0.000 1.139 227 T CB -0.564 68.280 68.868 -0.040 0.000 0.883 227 T HN 0.450 nan 8.240 nan 0.000 0.468 228 L N 0.730 121.915 121.223 -0.063 0.000 2.083 228 L HA -0.058 4.295 4.340 0.022 0.000 0.209 228 L C 2.591 179.440 176.870 -0.035 0.000 1.083 228 L CA 1.627 56.437 54.840 -0.050 0.000 0.752 228 L CB -0.657 41.360 42.059 -0.070 0.000 0.899 228 L HN 0.341 nan 8.230 nan 0.000 0.433 229 N N -0.123 118.555 118.700 -0.038 0.000 2.188 229 N HA -0.173 4.581 4.740 0.022 0.000 0.184 229 N C 1.705 177.209 175.510 -0.009 0.000 1.018 229 N CA 1.044 54.084 53.050 -0.016 0.000 0.858 229 N CB 0.050 38.535 38.487 -0.004 0.000 0.989 229 N HN 0.331 nan 8.380 nan 0.000 0.426 230 E N 0.073 120.266 120.200 -0.012 0.000 2.106 230 E HA -0.096 4.268 4.350 0.022 0.000 0.192 230 E C 1.706 178.302 176.600 -0.007 0.000 0.984 230 E CA 0.737 57.132 56.400 -0.009 0.000 0.806 230 E CB -0.007 29.686 29.700 -0.011 0.000 0.750 230 E HN 0.392 nan 8.360 nan 0.000 0.458 231 I N 1.262 121.827 120.570 -0.007 0.000 2.133 231 I HA -0.256 3.927 4.170 0.022 0.000 0.238 231 I C 2.598 178.717 176.117 0.003 0.000 1.074 231 I CA 1.004 62.303 61.300 -0.001 0.000 1.342 231 I CB -0.396 37.605 38.000 0.001 0.000 1.053 231 I HN 0.069 nan 8.210 nan 0.000 0.404 232 A N 1.046 123.869 122.820 0.003 0.000 1.927 232 A HA -0.210 4.124 4.320 0.022 0.000 0.220 232 A C 2.398 179.986 177.584 0.007 0.000 1.185 232 A CA 2.262 54.304 52.037 0.009 0.000 0.639 232 A CB -1.596 17.408 19.000 0.006 0.000 0.820 232 A HN 0.512 nan 8.150 nan 0.000 0.451 233 G N -1.261 107.540 108.800 0.003 0.000 2.453 233 G HA2 -0.232 3.741 3.960 0.022 0.000 0.215 233 G HA3 -0.232 3.741 3.960 0.022 0.000 0.215 233 G C 1.595 176.495 174.900 0.000 0.000 1.201 233 G CA 1.031 46.132 45.100 0.002 0.000 0.784 233 G HN 0.599 nan 8.290 nan 0.000 0.545 234 Q N 0.144 119.943 119.800 -0.002 0.000 2.170 234 Q HA -0.032 4.321 4.340 0.022 0.000 0.203 234 Q C 2.833 178.830 176.000 -0.004 0.000 0.976 234 Q CA 1.553 57.354 55.803 -0.004 0.000 0.858 234 Q CB 0.027 28.761 28.738 -0.006 0.000 0.907 234 Q HN 0.458 nan 8.270 nan 0.000 0.433 235 S N -0.297 115.403 115.700 -0.000 0.000 2.478 235 S HA -0.019 4.464 4.470 0.022 0.000 0.222 235 S C 0.183 174.784 174.600 0.002 0.000 1.008 235 S CA 0.050 58.250 58.200 -0.000 0.000 0.928 235 S CB 0.453 63.657 63.200 0.007 0.000 0.781 235 S HN 0.255 nan 8.310 nan 0.000 0.518 236 Q N -0.986 118.817 119.800 0.005 0.000 2.506 236 Q HA -0.160 4.194 4.340 0.022 0.000 0.268 236 Q C -0.107 175.900 176.000 0.013 0.000 1.002 236 Q CA 0.879 56.686 55.803 0.007 0.000 1.052 236 Q CB -2.243 26.497 28.738 0.002 0.000 1.383 236 Q HN 0.611 nan 8.270 nan 0.000 0.537 237 A N -0.314 122.517 122.820 0.019 0.000 2.344 237 A HA 0.867 5.200 4.320 0.022 0.000 0.307 237 A C 0.153 177.760 177.584 0.038 0.000 1.151 237 A CA -0.039 52.016 52.037 0.029 0.000 0.842 237 A CB 1.532 20.552 19.000 0.033 0.000 1.350 237 A HN 0.530 nan 8.150 nan 0.000 0.459 238 V N -2.271 117.679 119.914 0.061 0.000 2.716 238 V HA 0.648 4.782 4.120 0.022 0.000 0.304 238 V C -0.281 175.878 176.094 0.108 0.000 1.053 238 V CA -0.824 61.526 62.300 0.084 0.000 0.984 238 V CB 0.646 32.547 31.823 0.129 0.000 1.021 238 V HN 0.856 nan 8.190 nan 0.000 0.467 239 C N 4.569 123.916 119.300 0.077 0.000 2.329 239 C HA 0.570 5.043 4.460 0.022 0.000 0.329 239 C C -0.037 174.995 174.990 0.070 0.000 1.275 239 C CA -0.289 58.775 59.018 0.077 0.000 1.726 239 C CB -0.303 27.452 27.740 0.024 0.000 2.291 239 C HN 0.983 nan 8.230 nan 0.000 0.514 240 H N 1.595 120.672 119.070 0.011 0.000 2.504 240 H HA 0.530 5.100 4.556 0.023 0.000 0.322 240 H C -0.851 174.482 175.328 0.008 0.000 1.055 240 H CA -0.061 55.998 56.048 0.019 0.000 1.231 240 H CB 1.726 31.503 29.762 0.025 0.000 1.417 240 H HN 0.399 nan 8.280 nan 0.000 0.472 241 V N 4.948 124.870 119.914 0.013 0.000 2.680 241 V HA 0.145 4.278 4.120 0.022 0.000 0.309 241 V C -0.386 175.708 176.094 -0.001 0.000 1.052 241 V CA -0.862 61.440 62.300 0.003 0.000 0.908 241 V CB 2.556 34.360 31.823 -0.032 0.000 1.001 241 V HN 0.437 nan 8.190 nan 0.000 0.431 242 L N 3.073 124.296 121.223 -0.001 0.000 2.277 242 L HA 0.446 4.799 4.340 0.022 0.000 0.284 242 L C 1.311 178.165 176.870 -0.026 0.000 1.028 242 L CA 0.398 55.230 54.840 -0.013 0.000 0.835 242 L CB 0.762 42.819 42.059 -0.004 0.000 1.215 242 L HN 0.831 nan 8.230 nan 0.000 0.425 243 E N 1.239 121.417 120.200 -0.036 0.000 2.136 243 E HA -0.320 4.043 4.350 0.022 0.000 0.202 243 E C 1.176 177.758 176.600 -0.030 0.000 1.019 243 E CA 2.448 58.828 56.400 -0.033 0.000 0.819 243 E CB 0.322 30.001 29.700 -0.035 0.000 0.739 243 E HN 0.908 nan 8.360 nan 0.000 0.458 244 T N -2.048 112.487 114.554 -0.031 0.000 2.985 244 T HA 0.124 4.487 4.350 0.022 0.000 0.266 244 T C 1.842 176.521 174.700 -0.035 0.000 1.076 244 T CA 0.753 62.834 62.100 -0.032 0.000 1.135 244 T CB -0.008 68.842 68.868 -0.030 0.000 0.890 244 T HN 0.225 nan 8.240 nan 0.000 0.480 245 A N 1.042 123.844 122.820 -0.030 0.000 2.167 245 A HA 0.422 4.755 4.320 0.022 0.000 0.214 245 A C 1.087 178.653 177.584 -0.030 0.000 1.151 245 A CA -0.034 51.985 52.037 -0.030 0.000 0.735 245 A CB -0.363 18.625 19.000 -0.020 0.000 0.802 245 A HN 0.411 nan 8.150 nan 0.000 0.467 246 V N 3.503 123.399 119.914 -0.029 0.000 2.389 246 V HA 0.202 4.335 4.120 0.022 0.000 0.264 246 V C -2.191 173.886 176.094 -0.028 0.000 1.049 246 V CA -1.521 60.763 62.300 -0.026 0.000 0.932 246 V CB 0.696 32.502 31.823 -0.028 0.000 1.011 246 V HN 0.327 nan 8.190 nan 0.000 0.475 247 P HA 0.325 nan 4.420 nan 0.000 0.282 247 P C -0.950 176.356 177.300 0.010 0.000 1.262 247 P CA -0.072 63.011 63.100 -0.029 0.000 0.773 247 P CB 1.505 33.193 31.700 -0.020 0.000 0.879 248 V N 4.703 124.619 119.914 0.004 0.000 2.623 248 V HA 0.350 4.483 4.120 0.022 0.000 0.304 248 V C 0.629 176.741 176.094 0.029 0.000 1.054 248 V CA -0.907 61.402 62.300 0.016 0.000 0.882 248 V CB 2.076 33.897 31.823 -0.003 0.000 1.002 248 V HN 0.467 nan 8.190 nan 0.000 0.424 249 R N 1.947 122.477 120.500 0.049 0.000 2.590 249 R HA 0.123 4.476 4.340 0.022 0.000 0.274 249 R C 1.402 177.714 176.300 0.021 0.000 1.061 249 R CA -0.093 56.043 56.100 0.059 0.000 1.081 249 R CB 0.873 31.204 30.300 0.052 0.000 0.984 249 R HN 0.891 nan 8.270 nan 0.000 0.448 250 E N 1.520 121.736 120.200 0.026 0.000 2.058 250 E HA -0.240 4.123 4.350 0.022 0.000 0.194 250 E C 1.436 178.039 176.600 0.005 0.000 0.997 250 E CA 2.125 58.535 56.400 0.015 0.000 0.801 250 E CB 0.132 29.847 29.700 0.024 0.000 0.746 250 E HN 0.715 nan 8.360 nan 0.000 0.450 251 S N -0.289 115.416 115.700 0.008 0.000 2.419 251 S HA -0.108 4.376 4.470 0.022 0.000 0.233 251 S C 2.043 176.587 174.600 -0.094 0.000 1.016 251 S CA 1.152 59.347 58.200 -0.008 0.000 0.974 251 S CB -0.239 62.974 63.200 0.022 0.000 0.786 251 S HN 0.143 nan 8.310 nan 0.000 0.492 252 V N 1.660 121.526 119.914 -0.080 0.000 2.488 252 V HA -0.004 4.129 4.120 0.022 0.000 0.246 252 V C 2.876 178.905 176.094 -0.109 0.000 1.046 252 V CA 1.609 63.838 62.300 -0.119 0.000 1.053 252 V CB -0.722 31.058 31.823 -0.071 0.000 0.679 252 V HN 0.383 nan 8.190 nan 0.000 0.458 253 R N 0.493 120.959 120.500 -0.057 0.000 2.083 253 R HA -0.165 4.189 4.340 0.022 0.000 0.237 253 R C 2.269 178.546 176.300 -0.039 0.000 1.137 253 R CA 1.964 58.043 56.100 -0.035 0.000 0.951 253 R CB -0.297 29.996 30.300 -0.011 0.000 0.851 253 R HN 0.527 nan 8.270 nan 0.000 0.434 254 N N -0.599 118.078 118.700 -0.038 0.000 2.216 254 N HA -0.080 4.673 4.740 0.022 0.000 0.183 254 N C 1.722 177.191 175.510 -0.070 0.000 1.017 254 N CA 1.391 54.446 53.050 0.008 0.000 0.861 254 N CB -0.472 38.056 38.487 0.070 0.000 0.986 254 N HN 0.332 nan 8.380 nan 0.000 0.428 255 G N 0.400 108.963 108.800 -0.396 0.000 2.422 255 G HA2 -0.221 3.752 3.960 0.022 0.000 0.218 255 G HA3 -0.221 3.752 3.960 0.022 0.000 0.218 255 G C 1.827 176.500 174.900 -0.377 0.000 1.146 255 G CA 0.821 45.331 45.100 -0.983 0.000 0.769 255 G HN 0.344 nan 8.290 nan 0.000 0.547 256 C N 1.211 120.399 119.300 -0.186 0.000 2.457 256 C HA 0.022 4.495 4.460 0.022 0.000 0.278 256 C C 3.430 178.426 174.990 0.010 0.000 1.309 256 C CA 1.365 60.342 59.018 -0.068 0.000 1.735 256 C CB -0.636 27.074 27.740 -0.050 0.000 1.992 256 C HN 0.574 nan 8.230 nan 0.000 0.493 257 S N 0.130 115.851 115.700 0.036 0.000 2.436 257 S HA -0.093 4.391 4.470 0.022 0.000 0.228 257 S C 1.603 176.268 174.600 0.107 0.000 1.014 257 S CA 0.667 58.901 58.200 0.057 0.000 0.950 257 S CB -0.832 62.397 63.200 0.048 0.000 0.784 257 S HN 0.609 nan 8.310 nan 0.000 0.504 258 F N 2.031 122.011 119.950 0.049 0.000 2.171 258 F HA 0.194 4.734 4.527 0.021 0.000 0.300 258 F C 1.553 177.416 175.800 0.104 0.000 1.090 258 F CA 1.234 59.309 58.000 0.125 0.000 1.293 258 F CB -0.010 39.176 39.000 0.310 0.000 1.013 258 F HN 0.123 nan 8.300 nan 0.000 0.486 259 L N -0.282 121.133 121.223 0.319 0.000 2.728 259 L HA 0.328 4.682 4.340 0.022 0.000 0.238 259 L C 1.023 177.935 176.870 0.070 0.000 1.143 259 L CA 0.322 55.292 54.840 0.216 0.000 0.937 259 L CB -0.245 41.964 42.059 0.249 0.000 1.225 259 L HN 0.251 nan 8.230 nan 0.000 0.507 260 G N 1.613 110.434 108.800 0.034 0.000 2.351 260 G HA2 -0.257 3.717 3.960 0.022 0.000 0.297 260 G HA3 -0.257 3.717 3.960 0.022 0.000 0.297 260 G C -0.414 174.485 174.900 -0.002 0.000 1.054 260 G CA 0.050 45.150 45.100 -0.000 0.000 1.123 260 G HN 0.235 nan 8.290 nan 0.000 0.512 261 L N -0.304 120.921 121.223 0.004 0.000 2.341 261 L HA 0.580 4.933 4.340 0.022 0.000 0.267 261 L C -0.320 176.555 176.870 0.009 0.000 1.009 261 L CA -1.217 53.623 54.840 -0.001 0.000 0.819 261 L CB 1.934 43.993 42.059 0.001 0.000 1.323 261 L HN 0.115 nan 8.230 nan 0.000 0.425 262 D N 3.229 123.645 120.400 0.026 0.000 2.380 262 D HA 0.192 4.845 4.640 0.022 0.000 0.230 262 D C -1.642 174.733 176.300 0.124 0.000 1.154 262 D CA -1.825 52.230 54.000 0.091 0.000 0.859 262 D CB 1.721 42.609 40.800 0.148 0.000 1.045 262 D HN 0.214 nan 8.370 nan 0.000 0.495 263 P HA -0.110 nan 4.420 nan 0.000 0.223 263 P C 1.378 178.702 177.300 0.040 0.000 1.144 263 P CA 0.657 63.780 63.100 0.037 0.000 0.783 263 P CB 0.342 32.045 31.700 0.005 0.000 0.771 264 L N -3.155 118.106 121.223 0.063 0.000 2.554 264 L HA 0.022 4.375 4.340 0.022 0.000 0.226 264 L C 1.594 178.341 176.870 -0.205 0.000 1.137 264 L CA 0.753 55.551 54.840 -0.069 0.000 0.863 264 L CB -0.628 41.359 42.059 -0.121 0.000 0.985 264 L HN -0.060 nan 8.230 nan 0.000 0.451 265 Y N -1.030 119.260 120.300 -0.016 0.000 2.453 265 Y HA 0.284 4.848 4.550 0.022 0.000 0.247 265 Y C 0.962 176.854 175.900 -0.013 0.000 1.124 265 Y CA -0.720 57.371 58.100 -0.014 0.000 1.243 265 Y CB 0.343 38.794 38.460 -0.015 0.000 1.213 265 Y HN -0.055 nan 8.280 nan 0.000 0.523 266 L N 0.994 122.285 121.223 0.113 0.000 2.439 266 L HA 0.302 4.655 4.340 0.022 0.000 0.269 266 L C 0.751 177.647 176.870 0.045 0.000 1.179 266 L CA -0.711 54.167 54.840 0.062 0.000 0.828 266 L CB 0.531 42.608 42.059 0.029 0.000 1.106 266 L HN 0.120 nan 8.230 nan 0.000 0.467 267 A N 4.361 127.215 122.820 0.057 0.000 2.511 267 A HA 0.180 4.513 4.320 0.022 0.000 0.242 267 A C -0.217 177.408 177.584 0.068 0.000 1.069 267 A CA -0.219 51.854 52.037 0.061 0.000 0.763 267 A CB -0.143 18.915 19.000 0.097 0.000 1.001 267 A HN 0.806 nan 8.150 nan 0.000 0.498 268 N N 1.705 120.412 118.700 0.012 0.000 2.321 268 N HA 0.269 5.023 4.740 0.022 0.000 0.299 268 N C -0.415 175.051 175.510 -0.073 0.000 1.048 268 N CA -0.536 52.508 53.050 -0.009 0.000 0.836 268 N CB 1.973 40.448 38.487 -0.020 0.000 1.269 268 N HN 0.669 nan 8.380 nan 0.000 0.486 269 E N 0.384 120.512 120.200 -0.120 0.000 2.526 269 E HA 0.174 4.537 4.350 0.022 0.000 0.208 269 E C 0.565 177.142 176.600 -0.039 0.000 0.997 269 E CA 0.044 56.351 56.400 -0.154 0.000 0.961 269 E CB 0.724 30.189 29.700 -0.392 0.000 1.030 269 E HN 0.806 nan 8.360 nan 0.000 0.483 270 G N 0.763 109.549 108.800 -0.022 0.000 4.552 270 G HA2 0.150 4.124 3.960 0.022 0.000 0.281 270 G HA3 0.150 4.124 3.960 0.022 0.000 0.281 270 G C 0.230 175.153 174.900 0.038 0.000 1.037 270 G CA -0.288 44.828 45.100 0.028 0.000 0.806 270 G HN -0.204 nan 8.290 nan 0.000 0.495 271 K N 0.176 120.581 120.400 0.008 0.000 2.433 271 K HA 0.789 5.122 4.320 0.022 0.000 0.252 271 K C -1.239 175.364 176.600 0.005 0.000 1.015 271 K CA -0.850 55.443 56.287 0.009 0.000 0.860 271 K CB 2.579 35.074 32.500 -0.009 0.000 1.359 271 K HN 0.276 nan 8.250 nan 0.000 0.452 272 L N -1.916 119.310 121.223 0.006 0.000 2.513 272 L HA 0.607 4.960 4.340 0.022 0.000 0.261 272 L C -0.964 175.906 176.870 0.001 0.000 0.945 272 L CA -0.711 54.131 54.840 0.003 0.000 0.848 272 L CB 1.061 43.123 42.059 0.006 0.000 1.334 272 L HN 0.502 nan 8.230 nan 0.000 0.407 273 I N 2.150 122.718 120.570 -0.003 0.000 2.385 273 I HA 0.584 4.768 4.170 0.022 0.000 0.294 273 I C -0.410 175.709 176.117 0.002 0.000 0.988 273 I CA -0.478 60.820 61.300 -0.003 0.000 1.265 273 I CB 1.676 39.671 38.000 -0.009 0.000 1.388 273 I HN 0.844 nan 8.210 nan 0.000 0.480 274 C N 7.976 127.278 119.300 0.002 0.000 2.396 274 C HA 0.688 5.161 4.460 0.022 0.000 0.321 274 C C -0.628 174.363 174.990 0.002 0.000 1.233 274 C CA -0.441 58.579 59.018 0.004 0.000 1.440 274 C CB 0.013 27.753 27.740 -0.000 0.000 2.110 274 C HN 0.718 nan 8.230 nan 0.000 0.473 275 I N 7.456 128.032 120.570 0.010 0.000 2.478 275 I HA 0.595 4.779 4.170 0.022 0.000 0.287 275 I C -0.489 175.619 176.117 -0.015 0.000 1.042 275 I CA -0.359 60.946 61.300 0.008 0.000 1.067 275 I CB 1.503 39.526 38.000 0.038 0.000 1.233 275 I HN 0.777 nan 8.210 nan 0.000 0.431 276 L N 5.195 126.351 121.223 -0.112 0.000 2.568 276 L HA 0.769 5.122 4.340 0.022 0.000 0.257 276 L C -2.941 173.728 176.870 -0.335 0.000 1.024 276 L CA -2.073 52.575 54.840 -0.320 0.000 0.854 276 L CB 2.080 44.019 42.059 -0.200 0.000 1.460 276 L HN 0.115 nan 8.230 nan 0.000 0.409 277 P HA -0.046 nan 4.420 nan 0.000 0.264 277 P C 0.092 177.315 177.300 -0.128 0.000 1.179 277 P CA 0.311 63.268 63.100 -0.239 0.000 0.763 277 P CB 0.759 32.338 31.700 -0.201 0.000 0.806 278 E N 2.641 122.795 120.200 -0.076 0.000 2.097 278 E HA -0.268 4.095 4.350 0.022 0.000 0.196 278 E C 1.704 178.278 176.600 -0.044 0.000 1.000 278 E CA 1.601 57.971 56.400 -0.050 0.000 0.804 278 E CB -0.689 28.991 29.700 -0.033 0.000 0.740 278 E HN 0.445 nan 8.360 nan 0.000 0.454 279 E N -0.006 120.168 120.200 -0.043 0.000 2.130 279 E HA -0.219 4.144 4.350 0.022 0.000 0.196 279 E C 1.560 178.139 176.600 -0.035 0.000 0.998 279 E CA 1.218 57.598 56.400 -0.033 0.000 0.806 279 E CB 0.011 29.695 29.700 -0.028 0.000 0.738 279 E HN 0.115 nan 8.360 nan 0.000 0.459 280 R N -0.899 119.572 120.500 -0.049 0.000 2.334 280 R HA 0.223 4.577 4.340 0.022 0.000 0.216 280 R C 1.807 178.083 176.300 -0.041 0.000 0.905 280 R CA 0.581 56.655 56.100 -0.044 0.000 1.064 280 R CB 0.241 30.510 30.300 -0.052 0.000 1.046 280 R HN 0.093 nan 8.270 nan 0.000 0.508 281 A N 0.775 123.570 122.820 -0.042 0.000 1.877 281 A HA -0.190 4.143 4.320 0.022 0.000 0.216 281 A C 1.908 179.478 177.584 -0.023 0.000 1.186 281 A CA 1.535 53.551 52.037 -0.035 0.000 0.620 281 A CB -0.218 18.761 19.000 -0.034 0.000 0.822 281 A HN 0.179 nan 8.150 nan 0.000 0.443 282 E N -0.010 120.179 120.200 -0.019 0.000 2.077 282 E HA -0.039 4.325 4.350 0.022 0.000 0.193 282 E C 2.127 178.720 176.600 -0.012 0.000 0.989 282 E CA 1.426 57.817 56.400 -0.013 0.000 0.800 282 E CB -0.477 29.216 29.700 -0.012 0.000 0.746 282 E HN 0.491 nan 8.360 nan 0.000 0.452 283 A N 0.355 123.166 122.820 -0.014 0.000 1.972 283 A HA -0.065 4.269 4.320 0.022 0.000 0.219 283 A C 2.310 179.888 177.584 -0.011 0.000 1.169 283 A CA 1.886 53.916 52.037 -0.012 0.000 0.635 283 A CB -0.675 18.317 19.000 -0.012 0.000 0.810 283 A HN 0.313 nan 8.150 nan 0.000 0.446 284 A N -0.515 122.296 122.820 -0.015 0.000 1.968 284 A HA 0.117 4.450 4.320 0.022 0.000 0.217 284 A C 2.100 179.679 177.584 -0.007 0.000 1.169 284 A CA 1.097 53.127 52.037 -0.013 0.000 0.638 284 A CB -0.455 18.534 19.000 -0.019 0.000 0.812 284 A HN 0.448 nan 8.150 nan 0.000 0.446 285 L N -0.629 120.590 121.223 -0.006 0.000 2.046 285 L HA -0.228 4.125 4.340 0.022 0.000 0.208 285 L C 3.125 179.996 176.870 0.002 0.000 1.077 285 L CA 1.017 55.857 54.840 -0.001 0.000 0.747 285 L CB -0.573 41.486 42.059 -0.001 0.000 0.896 285 L HN 0.457 nan 8.230 nan 0.000 0.432 286 A N -0.070 122.750 122.820 -0.001 0.000 1.869 286 A HA -0.251 4.082 4.320 0.022 0.000 0.218 286 A C 2.299 179.882 177.584 -0.001 0.000 1.203 286 A CA 2.505 54.541 52.037 -0.001 0.000 0.638 286 A CB -1.150 17.848 19.000 -0.003 0.000 0.831 286 A HN 0.203 nan 8.150 nan 0.000 0.450 287 V N -0.433 119.479 119.914 -0.003 0.000 2.252 287 V HA -0.276 3.857 4.120 0.022 0.000 0.249 287 V C 2.528 178.621 176.094 -0.002 0.000 1.056 287 V CA 2.105 64.402 62.300 -0.004 0.000 1.022 287 V CB -0.905 30.915 31.823 -0.005 0.000 0.641 287 V HN 0.497 nan 8.190 nan 0.000 0.445 288 L N -0.149 121.075 121.223 0.001 0.000 2.081 288 L HA -0.168 4.186 4.340 0.022 0.000 0.212 288 L C 2.590 179.467 176.870 0.012 0.000 1.080 288 L CA 1.818 56.662 54.840 0.007 0.000 0.754 288 L CB -1.047 41.018 42.059 0.010 0.000 0.893 288 L HN 0.296 nan 8.230 nan 0.000 0.433 289 R N -0.441 120.067 120.500 0.013 0.000 2.127 289 R HA -0.145 4.208 4.340 0.022 0.000 0.238 289 R C 1.630 177.933 176.300 0.005 0.000 1.134 289 R CA 1.280 57.390 56.100 0.018 0.000 0.975 289 R CB -0.284 30.027 30.300 0.018 0.000 0.865 289 R HN 0.541 nan 8.270 nan 0.000 0.447 290 E N 0.313 120.511 120.200 -0.003 0.000 2.489 290 E HA 0.061 4.425 4.350 0.022 0.000 0.193 290 E C 0.848 177.433 176.600 -0.025 0.000 1.057 290 E CA -0.082 56.309 56.400 -0.014 0.000 0.866 290 E CB 0.466 30.159 29.700 -0.013 0.000 0.916 290 E HN 0.268 nan 8.360 nan 0.000 0.500 291 G N 2.617 111.405 108.800 -0.020 0.000 2.580 291 G HA2 0.267 4.240 3.960 0.022 0.000 0.278 291 G HA3 0.267 4.240 3.960 0.022 0.000 0.278 291 G C -2.583 172.283 174.900 -0.057 0.000 1.212 291 G CA -1.102 43.979 45.100 -0.030 0.000 0.939 291 G HN -0.123 nan 8.290 nan 0.000 0.513 292 P HA 0.140 nan 4.420 nan 0.000 0.271 292 P C -0.160 177.080 177.300 -0.099 0.000 1.216 292 P CA 0.134 63.117 63.100 -0.196 0.000 0.776 292 P CB 0.325 31.892 31.700 -0.221 0.000 0.881 293 H N 0.726 119.763 119.070 -0.054 0.000 3.141 293 H HA -0.166 4.404 4.556 0.022 0.000 0.260 293 H C 1.480 176.775 175.328 -0.054 0.000 1.132 293 H CA 1.234 57.241 56.048 -0.068 0.000 1.171 293 H CB -2.053 27.675 29.762 -0.056 0.000 1.274 293 H HN 0.706 nan 8.280 nan 0.000 0.329 294 G N 0.479 109.302 108.800 0.038 0.000 2.708 294 G HA2 -0.094 3.880 3.960 0.022 0.000 0.210 294 G HA3 -0.094 3.880 3.960 0.022 0.000 0.210 294 G C 1.379 176.311 174.900 0.053 0.000 1.141 294 G CA 0.811 45.935 45.100 0.040 0.000 0.788 294 G HN 0.435 nan 8.290 nan 0.000 0.531 295 E N 0.223 120.444 120.200 0.034 0.000 2.147 295 E HA -0.176 4.188 4.350 0.022 0.000 0.199 295 E C 1.609 178.366 176.600 0.261 0.000 1.005 295 E CA 1.253 57.708 56.400 0.093 0.000 0.810 295 E CB -0.332 29.371 29.700 0.005 0.000 0.736 295 E HN 0.715 nan 8.360 nan 0.000 0.460 296 H N -0.929 118.157 119.070 0.027 0.000 2.594 296 H HA 0.488 5.058 4.556 0.022 0.000 0.279 296 H C -0.016 175.320 175.328 0.012 0.000 1.042 296 H CA -0.483 55.575 56.048 0.018 0.000 1.177 296 H CB 0.529 30.302 29.762 0.019 0.000 1.524 296 H HN 0.077 nan 8.280 nan 0.000 0.537 297 A N 1.661 124.556 122.820 0.125 0.000 2.540 297 A HA 0.457 4.791 4.320 0.022 0.000 0.239 297 A C 0.240 177.848 177.584 0.039 0.000 1.061 297 A CA 0.539 52.616 52.037 0.066 0.000 0.758 297 A CB -0.062 18.966 19.000 0.046 0.000 0.991 297 A HN 0.431 nan 8.150 nan 0.000 0.502 298 A N 2.307 125.140 122.820 0.022 0.000 2.604 298 A HA 0.665 4.998 4.320 0.022 0.000 0.295 298 A C -0.157 177.427 177.584 0.000 0.000 1.067 298 A CA -0.693 51.346 52.037 0.005 0.000 0.683 298 A CB 0.873 19.869 19.000 -0.006 0.000 1.281 298 A HN 0.988 nan 8.150 nan 0.000 0.407 299 R N 1.575 122.073 120.500 -0.004 0.000 2.298 299 R HA 0.426 4.780 4.340 0.022 0.000 0.310 299 R C 0.315 176.612 176.300 -0.005 0.000 1.068 299 R CA 0.107 56.204 56.100 -0.005 0.000 0.957 299 R CB 0.149 30.445 30.300 -0.006 0.000 1.003 299 R HN 0.844 nan 8.270 nan 0.000 0.454 300 I N 0.619 121.188 120.570 -0.003 0.000 4.181 300 I HA 0.467 4.650 4.170 0.022 0.000 0.331 300 I C 0.476 176.598 176.117 0.008 0.000 1.312 300 I CA 0.041 61.339 61.300 -0.004 0.000 1.146 300 I CB 0.967 38.962 38.000 -0.010 0.000 1.074 300 I HN 0.699 nan 8.210 nan 0.000 0.402 301 G N 1.096 109.906 108.800 0.016 0.000 2.393 301 G HA2 0.481 4.455 3.960 0.022 0.000 0.264 301 G HA3 0.481 4.455 3.960 0.022 0.000 0.264 301 G C -1.416 173.505 174.900 0.036 0.000 1.221 301 G CA 0.143 45.266 45.100 0.039 0.000 0.912 301 G HN 0.457 nan 8.290 nan 0.000 0.483 302 S N -1.859 113.878 115.700 0.062 0.000 2.638 302 S HA 0.765 5.248 4.470 0.022 0.000 0.274 302 S C -1.364 173.274 174.600 0.063 0.000 1.157 302 S CA -0.695 57.528 58.200 0.039 0.000 0.826 302 S CB 1.763 64.968 63.200 0.008 0.000 1.139 302 S HN 1.231 nan 8.310 nan 0.000 0.474 303 V N 1.475 121.414 119.914 0.041 0.000 2.398 303 V HA 0.576 4.709 4.120 0.022 0.000 0.286 303 V C -0.298 175.813 176.094 0.029 0.000 1.026 303 V CA -0.423 61.909 62.300 0.053 0.000 0.868 303 V CB 1.089 32.943 31.823 0.051 0.000 0.982 303 V HN 0.876 nan 8.190 nan 0.000 0.443 304 K N 2.277 122.700 120.400 0.038 0.000 2.318 304 K HA 0.623 4.956 4.320 0.022 0.000 0.249 304 K C -0.036 176.578 176.600 0.023 0.000 0.942 304 K CA -0.423 55.862 56.287 -0.004 0.000 0.808 304 K CB 2.045 34.485 32.500 -0.100 0.000 1.189 304 K HN 0.810 nan 8.250 nan 0.000 0.428 305 S N 0.106 115.810 115.700 0.007 0.000 2.603 305 S HA 0.216 4.699 4.470 0.022 0.000 0.268 305 S C 0.361 174.970 174.600 0.016 0.000 1.317 305 S CA -1.046 57.161 58.200 0.013 0.000 1.012 305 S CB 0.817 64.020 63.200 0.005 0.000 0.926 305 S HN 0.291 nan 8.310 nan 0.000 0.539 306 V N 2.458 122.383 119.914 0.018 0.000 2.780 306 V HA 0.207 4.340 4.120 0.022 0.000 0.301 306 V C 1.815 177.917 176.094 0.013 0.000 1.168 306 V CA 1.721 64.032 62.300 0.018 0.000 1.305 306 V CB -0.798 31.032 31.823 0.012 0.000 0.858 306 V HN 1.581 nan 8.190 nan 0.000 0.502 307 G N 3.148 111.958 108.800 0.017 0.000 2.175 307 G HA2 -0.337 3.637 3.960 0.022 0.000 0.265 307 G HA3 -0.337 3.637 3.960 0.022 0.000 0.265 307 G C 0.837 175.739 174.900 0.004 0.000 0.979 307 G CA 0.690 45.796 45.100 0.010 0.000 0.663 307 G HN 0.836 nan 8.290 nan 0.000 0.533 308 E N -0.802 119.399 120.200 0.000 0.000 2.268 308 E HA 0.034 4.397 4.350 0.022 0.000 0.195 308 E C 2.328 178.908 176.600 -0.034 0.000 0.995 308 E CA 0.680 57.066 56.400 -0.023 0.000 0.836 308 E CB -0.080 29.596 29.700 -0.041 0.000 0.763 308 E HN 0.503 nan 8.360 nan 0.000 0.491 309 L N -0.410 120.809 121.223 -0.007 0.000 2.034 309 L HA 0.056 4.409 4.340 0.022 0.000 0.203 309 L C 1.410 178.280 176.870 0.001 0.000 1.074 309 L CA 2.115 56.961 54.840 0.009 0.000 0.748 309 L CB -0.743 41.392 42.059 0.127 0.000 0.905 309 L HN 0.167 nan 8.230 nan 0.000 0.439 310 G N -3.539 105.260 108.800 -0.002 0.000 3.364 310 G HA2 0.421 4.394 3.960 0.022 0.000 0.191 310 G HA3 0.421 4.394 3.960 0.022 0.000 0.191 310 G C 0.774 175.673 174.900 -0.003 0.000 1.352 310 G CA 0.665 45.770 45.100 0.008 0.000 0.758 310 G HN 0.514 nan 8.290 nan 0.000 0.730 311 A N -0.800 122.017 122.820 -0.006 0.000 2.068 311 A HA -0.041 4.293 4.320 0.022 0.000 0.231 311 A C 1.814 179.395 177.584 -0.004 0.000 0.430 311 A CA 2.104 54.135 52.037 -0.011 0.000 1.105 311 A CB -2.097 16.888 19.000 -0.025 0.000 1.437 311 A HN 2.519 nan 8.150 nan 0.000 0.706 312 A N 0.238 123.058 122.820 0.001 0.000 2.584 312 A HA 0.411 4.744 4.320 0.022 0.000 0.239 312 A C 0.551 178.146 177.584 0.019 0.000 1.043 312 A CA 1.502 53.545 52.037 0.009 0.000 0.756 312 A CB -0.130 18.887 19.000 0.027 0.000 0.963 312 A HN 0.937 nan 8.150 nan 0.000 0.511 313 R N 1.525 122.031 120.500 0.011 0.000 2.607 313 R HA 0.598 4.951 4.340 0.022 0.000 0.261 313 R C 0.333 176.643 176.300 0.016 0.000 1.051 313 R CA 0.287 56.394 56.100 0.011 0.000 1.110 313 R CB 1.042 31.345 30.300 0.005 0.000 1.158 313 R HN 0.934 nan 8.270 nan 0.000 0.543 314 A N 0.866 123.694 122.820 0.014 0.000 2.454 314 A HA 0.453 4.786 4.320 0.022 0.000 0.260 314 A C 0.891 178.481 177.584 0.010 0.000 1.106 314 A CA 0.641 52.686 52.037 0.014 0.000 0.780 314 A CB -0.336 18.671 19.000 0.011 0.000 1.044 314 A HN 0.930 nan 8.150 nan 0.000 0.498 315 G N 1.490 110.296 108.800 0.011 0.000 2.184 315 G HA2 -0.164 3.810 3.960 0.022 0.000 0.206 315 G HA3 -0.164 3.810 3.960 0.022 0.000 0.206 315 G C 0.096 175.000 174.900 0.006 0.000 0.995 315 G CA 0.225 45.329 45.100 0.007 0.000 0.651 315 G HN 0.837 nan 8.290 nan 0.000 0.511 316 Q N -0.175 119.629 119.800 0.006 0.000 2.235 316 Q HA 0.638 4.992 4.340 0.022 0.000 0.256 316 Q C -0.632 175.360 176.000 -0.013 0.000 0.951 316 Q CA -0.719 55.083 55.803 -0.001 0.000 0.890 316 Q CB 2.825 31.561 28.738 -0.003 0.000 1.279 316 Q HN 0.156 nan 8.270 nan 0.000 0.444 317 V N 2.483 122.382 119.914 -0.026 0.000 2.378 317 V HA 0.325 4.458 4.120 0.022 0.000 0.288 317 V C -0.698 175.348 176.094 -0.080 0.000 1.016 317 V CA -0.665 61.604 62.300 -0.051 0.000 0.840 317 V CB 1.614 33.409 31.823 -0.046 0.000 0.994 317 V HN 0.508 nan 8.190 nan 0.000 0.431 318 V N 7.207 127.020 119.914 -0.167 0.000 2.448 318 V HA 0.620 4.753 4.120 0.022 0.000 0.295 318 V C -0.334 175.641 176.094 -0.198 0.000 1.025 318 V CA -0.506 61.683 62.300 -0.186 0.000 0.859 318 V CB 1.631 33.340 31.823 -0.191 0.000 0.988 318 V HN 0.928 nan 8.190 nan 0.000 0.431 319 M N 5.469 125.023 119.600 -0.077 0.000 2.180 319 M HA 0.469 4.962 4.480 0.022 0.000 0.350 319 M C 0.046 176.306 176.300 -0.067 0.000 1.125 319 M CA -0.401 54.863 55.300 -0.061 0.000 1.031 319 M CB 1.063 33.638 32.600 -0.042 0.000 1.623 319 M HN 0.849 nan 8.290 nan 0.000 0.451 320 E N 3.439 123.579 120.200 -0.100 0.000 2.220 320 E HA 0.082 4.446 4.350 0.022 0.000 0.272 320 E C -0.673 175.825 176.600 -0.170 0.000 1.099 320 E CA -0.060 56.193 56.400 -0.246 0.000 0.907 320 E CB 0.700 30.301 29.700 -0.165 0.000 1.022 320 E HN 0.631 nan 8.360 nan 0.000 0.428 321 T N 3.271 117.714 114.554 -0.185 0.000 2.734 321 T HA 0.070 4.433 4.350 0.022 0.000 0.314 321 T C 1.322 175.973 174.700 -0.082 0.000 1.057 321 T CA 0.178 62.218 62.100 -0.099 0.000 1.047 321 T CB 1.042 69.865 68.868 -0.075 0.000 0.991 321 T HN 0.668 nan 8.240 nan 0.000 0.540 322 A N 0.952 123.741 122.820 -0.051 0.000 1.972 322 A HA 0.010 4.343 4.320 0.022 0.000 0.219 322 A C 1.942 179.503 177.584 -0.038 0.000 1.169 322 A CA 1.284 53.297 52.037 -0.040 0.000 0.635 322 A CB -0.699 18.284 19.000 -0.027 0.000 0.810 322 A HN 0.752 nan 8.150 nan 0.000 0.446 323 L N -1.589 119.611 121.223 -0.038 0.000 2.612 323 L HA 0.277 4.630 4.340 0.022 0.000 0.230 323 L C 1.550 178.399 176.870 -0.035 0.000 1.140 323 L CA 0.457 55.280 54.840 -0.029 0.000 0.896 323 L CB -0.396 41.652 42.059 -0.019 0.000 1.065 323 L HN 0.534 nan 8.230 nan 0.000 0.447 324 G N -0.203 108.561 108.800 -0.061 0.000 2.176 324 G HA2 -0.203 3.771 3.960 0.022 0.000 0.232 324 G HA3 -0.203 3.771 3.960 0.022 0.000 0.232 324 G C 0.455 175.303 174.900 -0.087 0.000 0.986 324 G CA -0.183 44.878 45.100 -0.065 0.000 0.643 324 G HN 0.523 nan 8.290 nan 0.000 0.522 325 G N -1.087 107.653 108.800 -0.100 0.000 2.782 325 G HA2 0.678 4.651 3.960 0.022 0.000 0.201 325 G HA3 0.678 4.651 3.960 0.022 0.000 0.201 325 G C -0.671 174.047 174.900 -0.303 0.000 1.374 325 G CA -0.460 44.597 45.100 -0.073 0.000 1.039 325 G HN 0.514 nan 8.290 nan 0.000 0.576 326 H N -1.741 117.328 119.070 -0.001 0.000 2.895 326 H HA 0.723 5.292 4.556 0.022 0.000 0.373 326 H C -0.485 174.837 175.328 -0.011 0.000 1.174 326 H CA -0.605 55.437 56.048 -0.010 0.000 1.144 326 H CB 2.312 32.067 29.762 -0.011 0.000 1.793 326 H HN 0.539 nan 8.280 nan 0.000 0.551 327 R N 2.014 122.574 120.500 0.099 0.000 2.533 327 R HA 0.412 4.765 4.340 0.022 0.000 0.288 327 R C -1.815 174.510 176.300 0.042 0.000 1.039 327 R CA -1.016 55.118 56.100 0.057 0.000 0.909 327 R CB 1.154 31.474 30.300 0.034 0.000 1.195 327 R HN 0.494 nan 8.270 nan 0.000 0.438 328 L N 5.873 127.118 121.223 0.038 0.000 2.278 328 L HA 0.363 4.717 4.340 0.022 0.000 0.287 328 L C -1.121 175.779 176.870 0.050 0.000 1.072 328 L CA 0.027 54.881 54.840 0.025 0.000 0.819 328 L CB 0.870 42.940 42.059 0.018 0.000 1.176 328 L HN 0.649 nan 8.230 nan 0.000 0.435 329 L N 5.365 126.615 121.223 0.044 0.000 2.342 329 L HA 0.308 4.662 4.340 0.022 0.000 0.285 329 L C 0.445 177.382 176.870 0.112 0.000 1.095 329 L CA 0.042 54.941 54.840 0.098 0.000 0.843 329 L CB 0.371 42.431 42.059 0.001 0.000 1.201 329 L HN 0.665 nan 8.230 nan 0.000 0.445 330 S N 3.338 119.149 115.700 0.184 0.000 2.654 330 S HA 0.489 4.973 4.470 0.022 0.000 0.283 330 S C 0.203 174.922 174.600 0.198 0.000 1.180 330 S CA -0.783 57.495 58.200 0.129 0.000 1.021 330 S CB 1.474 64.716 63.200 0.071 0.000 1.018 330 S HN 0.430 nan 8.310 nan 0.000 0.532 331 M N 3.279 122.950 119.600 0.118 0.000 2.303 331 M HA 0.049 4.543 4.480 0.022 0.000 0.350 331 M C 0.553 176.922 176.300 0.114 0.000 1.518 331 M CA 0.096 55.467 55.300 0.119 0.000 1.070 331 M CB -0.506 32.128 32.600 0.057 0.000 1.910 331 M HN 0.678 nan 8.290 nan 0.000 0.458 332 L N 3.516 124.844 121.223 0.174 0.000 5.553 332 L HA -0.398 3.956 4.340 0.022 0.000 0.053 332 L C 1.261 178.106 176.870 -0.042 0.000 2.179 332 L CA 2.622 57.514 54.840 0.087 0.000 1.842 332 L CB -0.923 41.173 42.059 0.062 0.000 2.559 332 L HN 0.944 nan 8.230 nan 0.000 0.891 333 E N -3.190 116.985 120.200 -0.041 0.000 3.769 333 E HA 0.414 4.777 4.350 0.022 0.000 0.265 333 E C 0.008 176.586 176.600 -0.036 0.000 1.260 333 E CA 0.571 56.934 56.400 -0.061 0.000 1.835 333 E CB 0.723 30.364 29.700 -0.098 0.000 1.819 333 E HN 1.240 nan 8.360 nan 0.000 0.824 334 G N 2.024 110.806 108.800 -0.030 0.000 2.743 334 G HA2 -0.094 3.879 3.960 0.022 0.000 0.192 334 G HA3 -0.094 3.879 3.960 0.022 0.000 0.192 334 G C 0.204 175.093 174.900 -0.018 0.000 1.077 334 G CA 0.152 45.233 45.100 -0.032 0.000 0.956 334 G HN 0.123 nan 8.290 nan 0.000 0.556 335 E N -0.575 119.615 120.200 -0.016 0.000 2.217 335 E HA -0.227 4.136 4.350 0.022 0.000 0.219 335 E C 1.213 177.806 176.600 -0.012 0.000 1.070 335 E CA 2.026 58.418 56.400 -0.014 0.000 0.889 335 E CB 0.053 29.744 29.700 -0.015 0.000 0.768 335 E HN 0.696 nan 8.360 nan 0.000 0.465 336 Q N -2.144 117.649 119.800 -0.012 0.000 3.074 336 Q HA 0.362 4.715 4.340 0.022 0.000 0.333 336 Q C -1.573 174.422 176.000 -0.008 0.000 0.828 336 Q CA -0.432 55.367 55.803 -0.008 0.000 0.898 336 Q CB 0.410 29.140 28.738 -0.013 0.000 1.450 336 Q HN 0.129 nan 8.270 nan 0.000 0.488 337 L N 2.779 124.000 121.223 -0.004 0.000 2.334 337 L HA 0.617 4.971 4.340 0.022 0.000 0.276 337 L C -2.058 174.809 176.870 -0.005 0.000 1.014 337 L CA -1.614 53.224 54.840 -0.004 0.000 0.815 337 L CB 1.915 43.974 42.059 -0.001 0.000 1.268 337 L HN 0.432 nan 8.230 nan 0.000 0.428 338 P HA 0.269 nan 4.420 nan 0.000 0.281 338 P C -0.808 176.492 177.300 0.000 0.000 1.249 338 P CA -0.528 62.569 63.100 -0.005 0.000 0.810 338 P CB 0.851 32.552 31.700 0.002 0.000 1.008 339 R N 1.058 121.554 120.500 -0.006 0.000 3.405 339 R HA -0.140 4.213 4.340 0.022 0.000 0.258 339 R C 1.243 177.555 176.300 0.021 0.000 1.030 339 R CA 0.440 56.546 56.100 0.011 0.000 0.691 339 R CB -1.601 28.724 30.300 0.041 0.000 1.093 339 R HN 0.556 nan 8.270 nan 0.000 0.448 340 I N -2.454 118.126 120.570 0.017 0.000 3.251 340 I HA 0.019 4.203 4.170 0.022 0.000 0.277 340 I C 0.936 177.136 176.117 0.138 0.000 1.268 340 I CA 0.738 62.058 61.300 0.033 0.000 1.449 340 I CB -0.595 37.423 38.000 0.029 0.000 1.083 340 I HN 0.294 nan 8.210 nan 0.000 0.464 341 C N 0.000 119.360 119.300 0.100 0.000 2.653 341 C HA 0.000 4.473 4.460 0.022 0.000 0.325 341 C CA 0.000 59.102 59.018 0.139 0.000 1.963 341 C CB 0.000 27.777 27.740 0.062 0.000 2.134 341 C HN 0.000 nan 8.230 nan 0.000 0.568