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 3cdd_1_E DATA FIRST_RESID 0 DATA SEQUENCE GHSEEIVLKA GGKIYQGWTK IGITRSLEAX SGAFDLEXTY KFLGNDAQYK DATA SEQUENCE AFIEPIKQGQ ACTVDIGGER VITGYVDDWV PSYDESTITI SVSGRDKTAD DATA SEQUENCE LVDCSIDYPS GQFNNQTLTQ IADIVCKPFG IKVIVNTDVG EPFQRIQIEQ DATA SEQUENCE GETPHELLAR LAKQRGVLLT SDTFGNLVIT RASKTKAGVS LILGDNVKAA DATA SEQUENCE RGRFSWRQRF SKFTIKXXXX XXXXXXXXXX XXXXXXXXDV TDSEIGRYRP DATA SEQUENCE LIIVNEEVTT AEGAAKRGQW ERQRSIGKSN XAEYTVTGWR IPQTGKLWNI DATA SEQUENCE NTLVPVIDEI XGLDEEXLIA SILFSEDDAG RLAVISVVRP DAXD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.941 174.900 0.068 0.000 0.946 0 G CA 0.000 45.127 45.100 0.045 0.000 0.502 1 H N 0.108 119.151 119.070 -0.044 0.000 2.690 1 H HA 0.533 5.089 4.556 0.000 0.000 0.368 1 H C 1.265 176.558 175.328 -0.058 0.000 1.150 1 H CA 0.104 56.121 56.048 -0.052 0.000 1.174 1 H CB 2.621 32.337 29.762 -0.076 0.000 1.684 1 H HN 0.609 nan 8.280 nan 0.000 0.538 2 S N 2.392 117.867 115.700 -0.375 0.000 2.446 2 S HA 0.012 4.482 4.470 0.000 0.000 0.225 2 S C 0.275 174.855 174.600 -0.033 0.000 1.016 2 S CA 0.068 58.161 58.200 -0.179 0.000 0.943 2 S CB 0.047 63.113 63.200 -0.224 0.000 0.786 2 S HN 0.614 nan 8.310 nan 0.000 0.508 3 E N 1.972 122.251 120.200 0.131 0.000 2.344 3 E HA 0.163 4.513 4.350 0.000 0.000 0.270 3 E C -0.491 176.133 176.600 0.039 0.000 1.021 3 E CA 0.054 56.528 56.400 0.123 0.000 0.887 3 E CB 0.564 30.374 29.700 0.183 0.000 0.997 3 E HN 0.546 nan 8.360 nan 0.000 0.429 4 E N 2.568 122.770 120.200 0.004 0.000 2.301 4 E HA 0.217 4.567 4.350 0.000 0.000 0.275 4 E C -0.323 176.257 176.600 -0.034 0.000 1.030 4 E CA -0.309 56.085 56.400 -0.011 0.000 0.852 4 E CB 1.085 30.791 29.700 0.011 0.000 1.060 4 E HN 0.344 nan 8.360 nan 0.000 0.401 5 I N 3.039 123.581 120.570 -0.046 0.000 2.304 5 I HA 0.170 4.340 4.170 0.000 0.000 0.291 5 I C -0.605 175.577 176.117 0.108 0.000 1.018 5 I CA -0.535 60.749 61.300 -0.027 0.000 1.260 5 I CB 1.054 38.985 38.000 -0.115 0.000 1.390 5 I HN 0.121 nan 8.210 nan 0.000 0.475 6 V N 7.518 127.495 119.914 0.105 0.000 2.531 6 V HA 0.379 4.499 4.120 0.000 0.000 0.301 6 V C -0.310 175.882 176.094 0.163 0.000 1.034 6 V CA -0.647 61.754 62.300 0.169 0.000 0.865 6 V CB 2.212 34.096 31.823 0.102 0.000 0.995 6 V HN 0.502 nan 8.190 nan 0.000 0.424 7 L N 5.652 127.058 121.223 0.306 0.000 2.307 7 L HA 0.596 4.936 4.340 0.000 0.000 0.282 7 L C -0.247 176.796 176.870 0.288 0.000 1.051 7 L CA -0.114 54.860 54.840 0.222 0.000 0.804 7 L CB 0.896 43.108 42.059 0.256 0.000 1.197 7 L HN 0.587 nan 8.230 nan 0.000 0.431 8 K N 4.677 125.170 120.400 0.155 0.000 2.345 8 K HA 0.855 5.175 4.320 0.000 0.000 0.255 8 K C -1.430 175.257 176.600 0.146 0.000 0.934 8 K CA -0.743 55.642 56.287 0.165 0.000 0.801 8 K CB 2.146 34.694 32.500 0.080 0.000 1.137 8 K HN 0.650 nan 8.250 nan 0.000 0.424 9 A N 0.791 123.740 122.820 0.215 0.000 2.547 9 A HA 0.590 4.910 4.320 0.000 0.000 0.298 9 A C 0.230 177.925 177.584 0.185 0.000 1.062 9 A CA -0.065 52.080 52.037 0.181 0.000 0.748 9 A CB 1.167 20.277 19.000 0.183 0.000 1.288 9 A HN 0.816 nan 8.150 nan 0.000 0.396 10 G N 0.828 109.698 108.800 0.116 0.000 2.249 10 G HA2 0.197 4.157 3.960 0.000 0.000 0.273 10 G HA3 0.197 4.157 3.960 0.000 0.000 0.273 10 G C 1.787 176.726 174.900 0.064 0.000 1.036 10 G CA 1.486 46.637 45.100 0.086 0.000 0.824 10 G HN 2.982 nan 8.290 nan 0.000 0.504 11 G N -1.695 107.139 108.800 0.057 0.000 2.168 11 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 11 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 11 G C 0.392 175.295 174.900 0.005 0.000 0.977 11 G CA 1.441 46.558 45.100 0.029 0.000 0.659 11 G HN 1.015 nan 8.290 nan 0.000 0.533 12 K N -0.594 119.812 120.400 0.009 0.000 2.185 12 K HA 0.781 5.101 4.320 0.000 0.000 0.240 12 K C -0.033 176.487 176.600 -0.134 0.000 0.983 12 K CA -0.891 55.328 56.287 -0.114 0.000 0.873 12 K CB 1.613 33.983 32.500 -0.216 0.000 1.118 12 K HN 0.151 nan 8.250 nan 0.000 0.441 13 I N 2.309 122.717 120.570 -0.269 0.000 2.389 13 I HA 0.247 4.417 4.170 0.000 0.000 0.288 13 I C -1.280 174.680 176.117 -0.262 0.000 0.999 13 I CA -0.747 60.471 61.300 -0.136 0.000 1.129 13 I CB 0.964 38.928 38.000 -0.061 0.000 1.288 13 I HN 0.465 nan 8.210 nan 0.000 0.444 14 Y N 5.353 125.744 120.300 0.152 0.000 2.388 14 Y HA 0.408 4.958 4.550 0.000 0.000 0.328 14 Y C 0.049 176.071 175.900 0.205 0.000 0.963 14 Y CA -0.543 57.650 58.100 0.154 0.000 1.240 14 Y CB 1.128 39.804 38.460 0.359 0.000 1.118 14 Y HN 0.454 nan 8.280 nan 0.000 0.484 15 Q N 1.519 121.390 119.800 0.118 0.000 2.377 15 Q HA 0.584 4.924 4.340 0.000 0.000 0.271 15 Q C 0.339 176.302 176.000 -0.062 0.000 1.077 15 Q CA -0.072 55.796 55.803 0.108 0.000 0.820 15 Q CB 2.080 30.867 28.738 0.082 0.000 1.347 15 Q HN 0.943 nan 8.270 nan 0.000 0.444 16 G N 2.209 111.012 108.800 0.004 0.000 2.141 16 G HA2 -0.185 3.775 3.960 0.000 0.000 0.164 16 G HA3 -0.185 3.775 3.960 0.000 0.000 0.164 16 G C -0.685 174.185 174.900 -0.050 0.000 1.009 16 G CA -0.313 44.765 45.100 -0.036 0.000 0.677 16 G HN 0.522 nan 8.290 nan 0.000 0.508 17 W N 0.843 122.204 121.300 0.102 0.000 2.209 17 W HA 0.377 5.037 4.660 0.000 0.000 0.344 17 W C 1.854 178.404 176.519 0.052 0.000 1.285 17 W CA 0.856 58.264 57.345 0.105 0.000 1.267 17 W CB 0.491 30.023 29.460 0.121 0.000 1.167 17 W HN 0.287 nan 8.180 nan 0.000 0.574 18 T N -1.355 113.361 114.554 0.270 0.000 3.081 18 T HA 0.093 4.443 4.350 0.000 0.000 0.255 18 T C 0.293 175.083 174.700 0.151 0.000 1.113 18 T CA 0.119 62.298 62.100 0.132 0.000 1.082 18 T CB 0.181 69.077 68.868 0.046 0.000 0.939 18 T HN 0.370 nan 8.240 nan 0.000 0.506 19 K N 0.421 120.950 120.400 0.216 0.000 2.550 19 K HA 0.621 4.941 4.320 0.000 0.000 0.252 19 K C -2.115 174.585 176.600 0.166 0.000 0.943 19 K CA -0.859 55.526 56.287 0.164 0.000 0.806 19 K CB 1.695 34.268 32.500 0.120 0.000 1.289 19 K HN 0.192 nan 8.250 nan 0.000 0.435 20 I N 2.451 123.119 120.570 0.164 0.000 2.533 20 I HA 0.490 4.660 4.170 0.000 0.000 0.290 20 I C -0.289 175.940 176.117 0.186 0.000 1.056 20 I CA -1.038 60.357 61.300 0.159 0.000 1.057 20 I CB 2.396 40.533 38.000 0.229 0.000 1.240 20 I HN 0.751 nan 8.210 nan 0.000 0.423 21 G N 6.864 115.738 108.800 0.124 0.000 2.723 21 G HA2 0.793 4.753 3.960 0.000 0.000 0.295 21 G HA3 0.793 4.753 3.960 0.000 0.000 0.295 21 G C -1.202 173.742 174.900 0.073 0.000 1.464 21 G CA -0.296 44.856 45.100 0.086 0.000 1.012 21 G HN 0.459 nan 8.290 nan 0.000 0.522 22 I N 1.745 122.337 120.570 0.037 0.000 2.478 22 I HA 0.305 4.475 4.170 0.000 0.000 0.287 22 I C -0.280 175.844 176.117 0.011 0.000 1.042 22 I CA -0.573 60.754 61.300 0.045 0.000 1.067 22 I CB 2.696 40.703 38.000 0.012 0.000 1.233 22 I HN 0.273 nan 8.210 nan 0.000 0.431 23 T N 6.184 120.739 114.554 0.002 0.000 2.767 23 T HA 0.474 4.824 4.350 0.000 0.000 0.284 23 T C -0.124 174.572 174.700 -0.008 0.000 0.973 23 T CA -0.613 61.460 62.100 -0.044 0.000 0.996 23 T CB 0.770 69.602 68.868 -0.060 0.000 0.927 23 T HN 0.404 nan 8.240 nan 0.000 0.456 24 R N 2.029 122.514 120.500 -0.024 0.000 2.387 24 R HA 0.691 5.031 4.340 0.000 0.000 0.314 24 R C -0.603 175.673 176.300 -0.039 0.000 0.958 24 R CA -0.663 55.437 56.100 0.000 0.000 0.846 24 R CB 1.789 32.131 30.300 0.069 0.000 1.147 24 R HN 0.557 nan 8.270 nan 0.000 0.447 25 S N 2.789 118.472 115.700 -0.027 0.000 2.548 25 S HA 0.286 4.756 4.470 0.000 0.000 0.276 25 S C 0.634 175.223 174.600 -0.017 0.000 1.129 25 S CA -0.709 57.470 58.200 -0.035 0.000 0.931 25 S CB 1.312 64.485 63.200 -0.045 0.000 1.068 25 S HN 0.674 nan 8.310 nan 0.000 0.480 26 L N 3.431 124.647 121.223 -0.012 0.000 2.313 26 L HA 0.061 4.401 4.340 0.000 0.000 0.214 26 L C 2.112 178.986 176.870 0.006 0.000 1.119 26 L CA 0.989 55.831 54.840 0.003 0.000 0.809 26 L CB -0.129 41.934 42.059 0.007 0.000 0.933 26 L HN 0.753 nan 8.230 nan 0.000 0.449 27 E N 0.166 120.362 120.200 -0.007 0.000 2.042 27 E HA 0.049 4.399 4.350 0.000 0.000 0.189 27 E C 0.889 177.490 176.600 0.002 0.000 0.974 27 E CA 0.657 57.056 56.400 -0.002 0.000 0.806 27 E CB 0.121 29.811 29.700 -0.017 0.000 0.769 27 E HN 0.401 nan 8.360 nan 0.000 0.451 31 G N 2.188 110.965 108.800 -0.037 0.000 2.602 31 G HA2 0.248 4.208 3.960 0.000 0.000 0.306 31 G HA3 0.248 4.208 3.960 0.000 0.000 0.306 31 G C 0.156 175.040 174.900 -0.026 0.000 1.301 31 G CA 0.668 45.753 45.100 -0.025 0.000 0.974 31 G HN 2.143 nan 8.290 nan 0.000 0.547 32 A N -1.689 121.130 122.820 -0.000 0.000 2.590 32 A HA 0.772 5.092 4.320 0.000 0.000 0.296 32 A C -0.768 176.851 177.584 0.057 0.000 1.050 32 A CA 0.396 52.410 52.037 -0.038 0.000 0.697 32 A CB 0.760 19.713 19.000 -0.080 0.000 1.277 32 A HN 2.316 nan 8.150 nan 0.000 0.411 33 F N 0.170 120.089 119.950 -0.052 0.000 2.576 33 F HA 0.920 5.447 4.527 0.000 0.000 0.313 33 F C -1.136 174.619 175.800 -0.076 0.000 1.078 33 F CA -0.920 57.040 58.000 -0.067 0.000 0.921 33 F CB 2.005 40.955 39.000 -0.082 0.000 1.232 33 F HN 0.330 nan 8.300 nan 0.000 0.459 34 D N 3.818 124.263 120.400 0.074 0.000 2.936 34 D HA 0.552 5.192 4.640 0.000 0.000 0.238 34 D C -1.400 174.896 176.300 -0.007 0.000 1.248 34 D CA -0.098 53.893 54.000 -0.015 0.000 0.903 34 D CB 2.721 43.499 40.800 -0.036 0.000 1.544 34 D HN 0.480 nan 8.370 nan 0.000 0.543 35 L N 1.519 122.677 121.223 -0.109 0.000 2.410 35 L HA 0.480 4.820 4.340 0.000 0.000 0.270 35 L C 0.082 176.891 176.870 -0.101 0.000 0.983 35 L CA -0.431 54.206 54.840 -0.338 0.000 0.822 35 L CB 2.550 43.909 42.059 -1.166 0.000 1.285 35 L HN 0.323 nan 8.230 nan 0.000 0.409 39 Y N 2.224 122.506 120.300 -0.030 0.000 2.342 39 Y HA 0.603 5.154 4.550 0.000 0.000 0.334 39 Y C 0.599 176.335 175.900 -0.273 0.000 1.067 39 Y CA -0.671 57.259 58.100 -0.283 0.000 1.128 39 Y CB 1.264 39.426 38.460 -0.497 0.000 1.200 39 Y HN 0.206 nan 8.280 nan 0.000 0.464 40 K N 4.633 124.859 120.400 -0.291 0.000 2.307 40 K HA 0.336 4.656 4.320 0.000 0.000 0.263 40 K C -1.680 174.720 176.600 -0.333 0.000 0.973 40 K CA -0.562 55.623 56.287 -0.170 0.000 0.846 40 K CB 1.122 33.568 32.500 -0.090 0.000 1.100 40 K HN 0.503 nan 8.250 nan 0.000 0.438 41 F N 3.981 123.989 119.950 0.096 0.000 2.313 41 F HA 0.242 4.769 4.527 0.000 0.000 0.369 41 F C 1.578 177.418 175.800 0.067 0.000 1.109 41 F CA -0.545 57.505 58.000 0.084 0.000 1.132 41 F CB 0.635 39.689 39.000 0.090 0.000 1.291 41 F HN 0.326 nan 8.300 nan 0.000 0.496 42 L N 2.390 123.704 121.223 0.152 0.000 2.141 42 L HA -0.056 4.284 4.340 0.000 0.000 0.209 42 L C 2.404 179.344 176.870 0.117 0.000 1.094 42 L CA 1.053 55.954 54.840 0.103 0.000 0.763 42 L CB -0.482 41.610 42.059 0.055 0.000 0.908 42 L HN 0.872 nan 8.230 nan 0.000 0.437 43 G N -0.559 108.326 108.800 0.142 0.000 2.740 43 G HA2 -0.255 3.705 3.960 0.000 0.000 0.208 43 G HA3 -0.255 3.705 3.960 0.000 0.000 0.208 43 G C 0.637 175.616 174.900 0.132 0.000 1.148 43 G CA 0.312 45.485 45.100 0.122 0.000 0.795 43 G HN 0.533 nan 8.290 nan 0.000 0.526 44 N N 0.284 119.077 118.700 0.155 0.000 2.721 44 N HA -0.156 4.584 4.740 0.000 0.000 0.249 44 N C -0.085 175.520 175.510 0.159 0.000 1.072 44 N CA 1.263 54.401 53.050 0.147 0.000 0.710 44 N CB -0.838 37.716 38.487 0.111 0.000 0.993 44 N HN 0.612 nan 8.380 nan 0.000 0.547 45 D N -2.598 117.905 120.400 0.172 0.000 2.720 45 D HA 0.417 5.057 4.640 0.000 0.000 0.285 45 D C 1.222 177.510 176.300 -0.019 0.000 1.359 45 D CA 0.214 54.328 54.000 0.190 0.000 0.818 45 D CB -0.367 40.556 40.800 0.206 0.000 1.108 45 D HN 0.218 nan 8.370 nan 0.000 0.474 46 A N 0.868 123.626 122.820 -0.103 0.000 1.908 46 A HA -0.264 4.056 4.320 0.000 0.000 0.218 46 A C 1.991 179.287 177.584 -0.479 0.000 1.181 46 A CA 1.355 53.128 52.037 -0.440 0.000 0.627 46 A CB -0.504 18.488 19.000 -0.012 0.000 0.818 46 A HN 0.313 nan 8.150 nan 0.000 0.445 47 Q N -2.003 117.548 119.800 -0.416 0.000 2.472 47 Q HA -0.068 4.272 4.340 0.000 0.000 0.208 47 Q C 0.491 176.085 176.000 -0.676 0.000 0.958 47 Q CA 0.808 56.250 55.803 -0.602 0.000 0.932 47 Q CB -0.067 28.308 28.738 -0.606 0.000 1.007 47 Q HN 0.924 nan 8.270 nan 0.000 0.508 48 Y N -0.706 119.468 120.300 -0.211 0.000 2.458 48 Y HA 0.222 4.772 4.550 0.000 0.000 0.256 48 Y C 0.859 176.643 175.900 -0.193 0.000 1.159 48 Y CA 0.031 58.032 58.100 -0.165 0.000 1.261 48 Y CB 0.674 39.069 38.460 -0.108 0.000 1.119 48 Y HN -0.168 nan 8.280 nan 0.000 0.524 49 K N 0.595 120.859 120.400 -0.226 0.000 2.676 49 K HA 0.454 4.774 4.320 0.000 0.000 0.205 49 K C 0.144 176.611 176.600 -0.222 0.000 1.084 49 K CA -0.262 55.857 56.287 -0.280 0.000 1.057 49 K CB 0.657 32.828 32.500 -0.548 0.000 0.791 49 K HN 0.097 nan 8.250 nan 0.000 0.484 50 A N 0.907 123.633 122.820 -0.157 0.000 2.540 50 A HA 0.177 4.497 4.320 0.000 0.000 0.239 50 A C 0.584 178.178 177.584 0.017 0.000 1.061 50 A CA 0.289 52.276 52.037 -0.084 0.000 0.758 50 A CB -0.238 18.667 19.000 -0.157 0.000 0.991 50 A HN 0.464 nan 8.150 nan 0.000 0.502 51 F N 1.378 121.289 119.950 -0.066 0.000 2.347 51 F HA 0.548 5.075 4.527 0.000 0.000 0.266 51 F C 0.660 176.447 175.800 -0.022 0.000 0.884 51 F CA 0.039 58.001 58.000 -0.064 0.000 1.123 51 F CB -0.146 38.771 39.000 -0.138 0.000 1.098 51 F HN 0.526 nan 8.300 nan 0.000 0.803 52 I N 1.564 121.776 120.570 -0.597 0.000 2.428 52 I HA 0.593 4.763 4.170 0.000 0.000 0.296 52 I C 0.026 176.048 176.117 -0.159 0.000 0.985 52 I CA -1.227 59.941 61.300 -0.221 0.000 1.260 52 I CB 0.677 38.594 38.000 -0.138 0.000 1.389 52 I HN 0.287 nan 8.210 nan 0.000 0.484 53 E N 5.398 125.583 120.200 -0.026 0.000 2.415 53 E HA 0.367 4.717 4.350 0.000 0.000 0.263 53 E C -2.295 174.258 176.600 -0.077 0.000 0.995 53 E CA -0.850 55.529 56.400 -0.035 0.000 0.915 53 E CB 0.320 30.022 29.700 0.002 0.000 0.951 53 E HN 0.656 nan 8.360 nan 0.000 0.449 54 P HA 0.008 nan 4.420 nan 0.000 0.267 54 P C -0.641 176.214 177.300 -0.742 0.000 1.200 54 P CA 0.399 63.112 63.100 -0.644 0.000 0.772 54 P CB 0.378 31.725 31.700 -0.588 0.000 0.855 55 I N 2.644 122.492 120.570 -1.204 0.000 2.342 55 I HA 0.148 4.318 4.170 0.000 0.000 0.291 55 I C 0.860 176.558 176.117 -0.698 0.000 1.010 55 I CA -0.511 60.411 61.300 -0.630 0.000 1.308 55 I CB 0.544 38.356 38.000 -0.314 0.000 1.400 55 I HN 0.123 nan 8.210 nan 0.000 0.488 56 K N 6.598 126.797 120.400 -0.335 0.000 2.339 56 K HA 0.105 4.425 4.320 0.000 0.000 0.286 56 K C 0.037 176.612 176.600 -0.042 0.000 1.050 56 K CA -0.631 55.528 56.287 -0.214 0.000 0.956 56 K CB 0.538 32.977 32.500 -0.102 0.000 0.990 56 K HN 0.484 nan 8.250 nan 0.000 0.475 57 Q N 1.790 121.615 119.800 0.041 0.000 2.304 57 Q HA -0.024 4.316 4.340 0.000 0.000 0.301 57 Q C 0.643 176.694 176.000 0.084 0.000 1.063 57 Q CA 1.155 57.030 55.803 0.120 0.000 0.947 57 Q CB 0.639 29.466 28.738 0.148 0.000 1.201 57 Q HN 0.919 nan 8.270 nan 0.000 0.389 58 G N 1.618 110.484 108.800 0.110 0.000 2.279 58 G HA2 -0.293 3.667 3.960 0.000 0.000 0.223 58 G HA3 -0.293 3.667 3.960 0.000 0.000 0.223 58 G C 0.149 175.148 174.900 0.166 0.000 1.015 58 G CA 0.204 45.363 45.100 0.097 0.000 0.621 58 G HN 0.686 nan 8.290 nan 0.000 0.506 59 Q N 1.779 121.677 119.800 0.164 0.000 2.286 59 Q HA 0.606 4.946 4.340 0.000 0.000 0.290 59 Q C 0.793 176.959 176.000 0.276 0.000 1.049 59 Q CA 0.932 56.843 55.803 0.181 0.000 0.923 59 Q CB 0.679 29.489 28.738 0.119 0.000 1.183 59 Q HN 1.258 nan 8.270 nan 0.000 0.383 60 A N 2.849 125.836 122.820 0.278 0.000 2.498 60 A HA 0.336 4.656 4.320 0.000 0.000 0.239 60 A C -0.404 177.201 177.584 0.035 0.000 1.068 60 A CA -0.078 52.035 52.037 0.127 0.000 0.766 60 A CB 0.285 19.338 19.000 0.089 0.000 1.003 60 A HN 0.792 nan 8.150 nan 0.000 0.497 61 C N 1.762 121.016 119.300 -0.077 0.000 2.701 61 C HA 0.796 5.256 4.460 0.000 0.000 0.336 61 C C -0.130 174.740 174.990 -0.202 0.000 1.123 61 C CA 0.322 59.279 59.018 -0.101 0.000 1.326 61 C CB 0.992 28.692 27.740 -0.067 0.000 1.833 61 C HN 1.265 nan 8.230 nan 0.000 0.473 62 T N 2.021 116.465 114.554 -0.183 0.000 2.900 62 T HA 0.782 5.132 4.350 0.000 0.000 0.295 62 T C -1.177 173.391 174.700 -0.221 0.000 1.044 62 T CA -0.596 61.383 62.100 -0.202 0.000 0.995 62 T CB 1.458 70.264 68.868 -0.104 0.000 1.072 62 T HN 0.549 nan 8.240 nan 0.000 0.473 63 V N 2.650 122.413 119.914 -0.251 0.000 2.448 63 V HA 0.530 4.650 4.120 0.000 0.000 0.295 63 V C -0.840 175.190 176.094 -0.107 0.000 1.025 63 V CA -0.753 61.444 62.300 -0.172 0.000 0.859 63 V CB 1.635 33.329 31.823 -0.215 0.000 0.988 63 V HN 0.971 nan 8.190 nan 0.000 0.431 64 D N 3.481 123.854 120.400 -0.046 0.000 2.340 64 D HA 0.568 5.208 4.640 0.000 0.000 0.240 64 D C -0.703 175.592 176.300 -0.009 0.000 1.001 64 D CA -0.299 53.681 54.000 -0.033 0.000 0.888 64 D CB 3.333 44.124 40.800 -0.015 0.000 1.310 64 D HN 0.500 nan 8.370 nan 0.000 0.474 65 I N -0.375 120.185 120.570 -0.016 0.000 2.410 65 I HA 0.367 4.537 4.170 0.000 0.000 0.286 65 I C 0.707 176.811 176.117 -0.022 0.000 1.009 65 I CA -0.114 61.162 61.300 -0.040 0.000 1.111 65 I CB 0.968 38.933 38.000 -0.059 0.000 1.262 65 I HN 0.585 nan 8.210 nan 0.000 0.443 66 G N 4.862 113.656 108.800 -0.011 0.000 2.341 66 G HA2 -0.199 3.761 3.960 0.000 0.000 0.292 66 G HA3 -0.199 3.761 3.960 0.000 0.000 0.292 66 G C 1.026 175.934 174.900 0.014 0.000 1.021 66 G CA 0.449 45.556 45.100 0.012 0.000 0.905 66 G HN 1.938 nan 8.290 nan 0.000 0.508 67 G N -1.179 107.628 108.800 0.011 0.000 2.189 67 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 67 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 67 G C 0.230 175.142 174.900 0.019 0.000 0.975 67 G CA 1.308 46.419 45.100 0.018 0.000 0.644 67 G HN 1.464 nan 8.290 nan 0.000 0.537 68 E N 0.283 120.486 120.200 0.005 0.000 2.200 68 E HA 0.539 4.889 4.350 0.000 0.000 0.283 68 E C 0.654 177.218 176.600 -0.061 0.000 1.015 68 E CA -1.059 55.337 56.400 -0.005 0.000 0.819 68 E CB 0.459 30.156 29.700 -0.006 0.000 1.081 68 E HN 0.216 nan 8.360 nan 0.000 0.397 69 R N 3.169 123.601 120.500 -0.114 0.000 2.484 69 R HA 0.010 4.350 4.340 0.000 0.000 0.293 69 R C -0.001 176.123 176.300 -0.292 0.000 1.023 69 R CA 0.401 56.342 56.100 -0.265 0.000 1.037 69 R CB 0.525 30.477 30.300 -0.580 0.000 0.951 69 R HN 0.481 nan 8.270 nan 0.000 0.418 70 V N 4.907 124.675 119.914 -0.242 0.000 2.690 70 V HA 0.279 4.399 4.120 0.000 0.000 0.240 70 V C 0.847 176.809 176.094 -0.221 0.000 1.078 70 V CA 0.523 62.680 62.300 -0.239 0.000 1.102 70 V CB -0.176 31.510 31.823 -0.228 0.000 0.800 70 V HN 0.718 nan 8.190 nan 0.000 0.479 71 I N -0.421 120.017 120.570 -0.220 0.000 2.752 71 I HA 0.480 4.650 4.170 0.000 0.000 0.295 71 I C -1.409 174.580 176.117 -0.213 0.000 1.219 71 I CA -0.017 61.177 61.300 -0.178 0.000 1.030 71 I CB 2.545 40.495 38.000 -0.084 0.000 1.259 71 I HN 0.057 nan 8.210 nan 0.000 0.423 72 T N 5.665 120.120 114.554 -0.165 0.000 2.864 72 T HA 0.754 5.104 4.350 0.000 0.000 0.299 72 T C -0.064 174.548 174.700 -0.146 0.000 1.011 72 T CA -0.339 61.666 62.100 -0.159 0.000 0.975 72 T CB 1.445 70.250 68.868 -0.105 0.000 0.962 72 T HN 0.928 nan 8.240 nan 0.000 0.448 73 G N 2.032 110.708 108.800 -0.207 0.000 3.046 73 G HA2 0.583 4.543 3.960 0.000 0.000 0.137 73 G HA3 0.583 4.543 3.960 0.000 0.000 0.137 73 G C -2.080 172.506 174.900 -0.525 0.000 1.207 73 G CA -0.502 44.412 45.100 -0.309 0.000 1.218 73 G HN 0.496 nan 8.290 nan 0.000 0.625 74 Y N -0.867 119.567 120.300 0.223 0.000 2.534 74 Y HA 0.547 5.097 4.550 0.000 0.000 0.345 74 Y C 0.002 176.072 175.900 0.283 0.000 1.031 74 Y CA -0.930 57.290 58.100 0.200 0.000 1.022 74 Y CB 2.242 40.776 38.460 0.124 0.000 1.292 74 Y HN 0.295 nan 8.280 nan 0.000 0.459 75 V N 3.255 123.420 119.914 0.417 0.000 2.479 75 V HA -0.014 4.106 4.120 0.000 0.000 0.281 75 V C 0.182 176.377 176.094 0.168 0.000 1.031 75 V CA 0.348 62.831 62.300 0.305 0.000 1.038 75 V CB 0.620 32.600 31.823 0.262 0.000 0.981 75 V HN 0.867 nan 8.190 nan 0.000 0.478 76 D N 2.300 122.727 120.400 0.044 0.000 2.144 76 D HA 0.040 4.680 4.640 0.000 0.000 0.207 76 D C 0.177 176.502 176.300 0.042 0.000 0.970 76 D CA 1.143 55.153 54.000 0.017 0.000 0.853 76 D CB 0.356 41.119 40.800 -0.061 0.000 1.007 76 D HN 0.638 nan 8.370 nan 0.000 0.469 77 D N -0.817 119.606 120.400 0.037 0.000 2.649 77 D HA 0.161 4.801 4.640 0.000 0.000 0.249 77 D C -0.956 175.456 176.300 0.186 0.000 1.112 77 D CA -0.552 53.493 54.000 0.076 0.000 0.850 77 D CB 1.723 42.524 40.800 0.001 0.000 1.399 77 D HN 0.039 nan 8.370 nan 0.000 0.503 78 W N 4.057 125.366 121.300 0.014 0.000 2.429 78 W HA 0.533 5.193 4.660 0.000 0.000 0.314 78 W C -1.685 174.852 176.519 0.030 0.000 1.062 78 W CA -0.834 56.529 57.345 0.030 0.000 1.211 78 W CB 1.156 30.637 29.460 0.035 0.000 1.305 78 W HN 0.087 nan 8.180 nan 0.000 0.476 79 V N 8.465 128.005 119.914 -0.622 0.000 2.383 79 V HA 0.177 4.297 4.120 0.000 0.000 0.261 79 V C -2.014 173.685 176.094 -0.659 0.000 0.987 79 V CA -1.330 60.678 62.300 -0.487 0.000 0.853 79 V CB 0.811 32.502 31.823 -0.220 0.000 1.095 79 V HN 0.387 nan 8.190 nan 0.000 0.461 80 P HA 0.581 nan 4.420 nan 0.000 0.284 80 P C -0.508 176.682 177.300 -0.183 0.000 1.258 80 P CA -0.073 62.734 63.100 -0.488 0.000 0.824 80 P CB 1.967 33.456 31.700 -0.352 0.000 1.038 81 S N 1.189 116.861 115.700 -0.045 0.000 2.565 81 S HA 0.794 5.264 4.470 0.000 0.000 0.269 81 S C -1.474 173.212 174.600 0.143 0.000 1.153 81 S CA -0.707 57.480 58.200 -0.023 0.000 0.835 81 S CB 1.216 64.372 63.200 -0.073 0.000 1.122 81 S HN 0.609 nan 8.310 nan 0.000 0.462 82 Y N -0.621 119.687 120.300 0.014 0.000 2.656 82 Y HA 0.845 5.395 4.550 0.000 0.000 0.334 82 Y C -1.134 174.783 175.900 0.029 0.000 1.179 82 Y CA -0.870 57.257 58.100 0.044 0.000 1.050 82 Y CB 0.419 38.897 38.460 0.031 0.000 1.308 82 Y HN 0.837 nan 8.280 nan 0.000 0.456 83 D N -0.876 119.652 120.400 0.213 0.000 2.989 83 D HA 0.274 4.915 4.640 0.000 0.000 0.284 83 D C 0.160 176.587 176.300 0.211 0.000 1.212 83 D CA -0.544 53.543 54.000 0.145 0.000 1.055 83 D CB 0.527 41.364 40.800 0.061 0.000 1.351 83 D HN 0.615 nan 8.370 nan 0.000 0.611 84 E N -0.913 119.368 120.200 0.135 0.000 2.268 84 E HA -0.038 4.312 4.350 0.000 0.000 0.195 84 E C 0.682 177.367 176.600 0.141 0.000 0.995 84 E CA 1.406 57.874 56.400 0.113 0.000 0.836 84 E CB 0.003 29.757 29.700 0.090 0.000 0.763 84 E HN 0.434 nan 8.360 nan 0.000 0.491 85 S N -1.016 114.790 115.700 0.177 0.000 2.819 85 S HA 0.168 4.638 4.470 0.000 0.000 0.249 85 S C 0.040 174.829 174.600 0.316 0.000 1.030 85 S CA -0.642 57.699 58.200 0.234 0.000 1.052 85 S CB 0.831 64.128 63.200 0.161 0.000 1.017 85 S HN -0.087 nan 8.310 nan 0.000 0.576 86 T N 2.017 116.771 114.554 0.332 0.000 2.933 86 T HA 0.647 4.997 4.350 0.000 0.000 0.305 86 T C -1.056 173.901 174.700 0.429 0.000 1.092 86 T CA -0.485 61.824 62.100 0.348 0.000 1.008 86 T CB 1.697 70.691 68.868 0.209 0.000 1.102 86 T HN 0.265 nan 8.240 nan 0.000 0.469 87 I N 2.066 122.953 120.570 0.527 0.000 2.499 87 I HA 0.473 4.643 4.170 0.000 0.000 0.288 87 I C -0.533 175.852 176.117 0.447 0.000 1.048 87 I CA -0.694 60.908 61.300 0.503 0.000 1.062 87 I CB 2.402 40.783 38.000 0.636 0.000 1.238 87 I HN 0.566 nan 8.210 nan 0.000 0.426 88 T N 6.789 121.527 114.554 0.306 0.000 2.841 88 T HA 0.646 4.996 4.350 0.000 0.000 0.285 88 T C -0.404 174.386 174.700 0.150 0.000 0.991 88 T CA -0.423 61.816 62.100 0.233 0.000 0.966 88 T CB 1.384 70.333 68.868 0.135 0.000 0.962 88 T HN 0.480 nan 8.240 nan 0.000 0.438 89 I N 0.523 121.208 120.570 0.192 0.000 2.530 89 I HA 0.924 5.094 4.170 0.000 0.000 0.297 89 I C -0.147 176.051 176.117 0.136 0.000 1.011 89 I CA -0.786 60.527 61.300 0.021 0.000 1.107 89 I CB 2.226 40.303 38.000 0.127 0.000 1.285 89 I HN 0.628 nan 8.210 nan 0.000 0.436 90 S N 4.482 120.161 115.700 -0.034 0.000 2.564 90 S HA 0.885 5.355 4.470 0.000 0.000 0.274 90 S C -0.685 173.962 174.600 0.078 0.000 1.124 90 S CA -0.564 57.696 58.200 0.101 0.000 0.869 90 S CB 1.853 65.081 63.200 0.047 0.000 1.105 90 S HN 1.184 nan 8.310 nan 0.000 0.472 91 V N -0.231 119.755 119.914 0.120 0.000 2.914 91 V HA 1.005 5.125 4.120 0.000 0.000 0.314 91 V C -0.205 175.889 176.094 -0.001 0.000 1.084 91 V CA -0.396 61.990 62.300 0.144 0.000 0.963 91 V CB 1.096 33.076 31.823 0.262 0.000 1.025 91 V HN 1.444 nan 8.190 nan 0.000 0.432 92 S N 1.262 116.899 115.700 -0.105 0.000 2.595 92 S HA 1.053 5.523 4.470 0.000 0.000 0.281 92 S C -0.229 173.992 174.600 -0.632 0.000 1.117 92 S CA 0.011 57.981 58.200 -0.382 0.000 0.873 92 S CB 1.809 64.867 63.200 -0.237 0.000 1.108 92 S HN 2.316 nan 8.310 nan 0.000 0.477 93 G N 0.865 108.986 108.800 -1.132 0.000 2.427 93 G HA2 0.654 4.614 3.960 0.000 0.000 0.306 93 G HA3 0.654 4.614 3.960 0.000 0.000 0.306 93 G C -1.890 172.590 174.900 -0.701 0.000 1.280 93 G CA -0.933 43.614 45.100 -0.921 0.000 0.837 93 G HN 0.826 nan 8.290 nan 0.000 0.482 94 R N -0.572 119.815 120.500 -0.189 0.000 2.795 94 R HA 0.479 4.819 4.340 0.000 0.000 0.268 94 R C -1.121 175.283 176.300 0.174 0.000 1.041 94 R CA -0.782 55.324 56.100 0.009 0.000 0.927 94 R CB 1.725 32.014 30.300 -0.019 0.000 1.235 94 R HN 0.783 nan 8.270 nan 0.000 0.463 95 D N 0.356 120.824 120.400 0.113 0.000 2.398 95 D HA 0.039 4.679 4.640 0.000 0.000 0.247 95 D C 0.323 176.675 176.300 0.086 0.000 1.227 95 D CA -0.239 53.809 54.000 0.079 0.000 0.980 95 D CB 0.653 41.471 40.800 0.029 0.000 1.106 95 D HN 0.384 nan 8.370 nan 0.000 0.493 96 K N -1.081 119.344 120.400 0.040 0.000 2.127 96 K HA -0.184 4.136 4.320 0.000 0.000 0.208 96 K C 1.882 178.569 176.600 0.146 0.000 1.047 96 K CA 2.047 58.422 56.287 0.147 0.000 0.927 96 K CB -0.614 31.939 32.500 0.088 0.000 0.716 96 K HN 0.747 nan 8.250 nan 0.000 0.450 97 T N -1.267 113.314 114.554 0.044 0.000 3.077 97 T HA 0.003 4.353 4.350 0.000 0.000 0.269 97 T C 1.909 176.559 174.700 -0.083 0.000 1.146 97 T CA 0.810 62.889 62.100 -0.034 0.000 1.091 97 T CB -0.190 68.647 68.868 -0.052 0.000 0.892 97 T HN 0.197 nan 8.240 nan 0.000 0.533 98 A N 2.335 125.140 122.820 -0.025 0.000 1.948 98 A HA -0.178 4.142 4.320 0.000 0.000 0.220 98 A C 2.164 179.700 177.584 -0.081 0.000 1.177 98 A CA 1.869 53.881 52.037 -0.041 0.000 0.636 98 A CB -0.856 18.161 19.000 0.028 0.000 0.815 98 A HN 0.483 nan 8.150 nan 0.000 0.449 99 D N 0.044 120.391 120.400 -0.089 0.000 2.149 99 D HA -0.122 4.518 4.640 0.000 0.000 0.198 99 D C 1.843 177.851 176.300 -0.487 0.000 0.990 99 D CA 1.017 54.890 54.000 -0.212 0.000 0.839 99 D CB -0.330 40.380 40.800 -0.149 0.000 0.948 99 D HN 0.508 nan 8.370 nan 0.000 0.460 100 L N -0.014 120.917 121.223 -0.486 0.000 2.191 100 L HA -0.110 4.230 4.340 0.000 0.000 0.212 100 L C 2.249 179.022 176.870 -0.162 0.000 1.103 100 L CA 0.447 55.042 54.840 -0.409 0.000 0.769 100 L CB -0.165 41.753 42.059 -0.234 0.000 0.908 100 L HN -0.028 nan 8.230 nan 0.000 0.438 101 V N -0.919 118.915 119.914 -0.133 0.000 2.599 101 V HA -0.111 4.009 4.120 0.000 0.000 0.245 101 V C 1.760 177.837 176.094 -0.028 0.000 1.046 101 V CA 1.319 63.585 62.300 -0.055 0.000 1.065 101 V CB -0.163 31.591 31.823 -0.115 0.000 0.703 101 V HN 0.328 nan 8.190 nan 0.000 0.464 102 D N -0.794 119.578 120.400 -0.046 0.000 2.240 102 D HA 0.035 4.675 4.640 0.000 0.000 0.206 102 D C 0.766 177.077 176.300 0.019 0.000 0.963 102 D CA 0.598 54.591 54.000 -0.011 0.000 0.863 102 D CB -0.036 40.757 40.800 -0.011 0.000 0.973 102 D HN 0.394 nan 8.370 nan 0.000 0.501 103 C N 0.399 119.716 119.300 0.029 0.000 2.401 103 C HA 0.619 5.079 4.460 0.000 0.000 0.356 103 C C 0.728 175.801 174.990 0.140 0.000 1.192 103 C CA -0.862 58.227 59.018 0.117 0.000 2.028 103 C CB 1.627 29.528 27.740 0.269 0.000 2.344 103 C HN 0.064 nan 8.230 nan 0.000 0.525 104 S N 0.499 116.293 115.700 0.156 0.000 2.603 104 S HA 0.442 4.912 4.470 0.000 0.000 0.268 104 S C -0.277 174.448 174.600 0.209 0.000 1.317 104 S CA -0.313 57.972 58.200 0.141 0.000 1.012 104 S CB 0.285 63.545 63.200 0.099 0.000 0.926 104 S HN 0.484 nan 8.310 nan 0.000 0.539 105 I N 2.479 123.157 120.570 0.179 0.000 2.396 105 I HA 0.098 4.268 4.170 0.000 0.000 0.289 105 I C 0.821 177.040 176.117 0.170 0.000 1.056 105 I CA -0.155 61.272 61.300 0.213 0.000 1.365 105 I CB 0.626 38.753 38.000 0.211 0.000 1.407 105 I HN 0.680 nan 8.210 nan 0.000 0.509 106 D N 5.587 126.081 120.400 0.157 0.000 2.342 106 D HA -0.127 4.513 4.640 0.000 0.000 0.221 106 D C 0.318 176.686 176.300 0.114 0.000 1.101 106 D CA -0.338 53.721 54.000 0.097 0.000 0.837 106 D CB -0.158 40.664 40.800 0.037 0.000 0.938 106 D HN 0.367 nan 8.370 nan 0.000 0.508 107 Y N 3.223 123.534 120.300 0.017 0.000 2.783 107 Y HA 0.092 4.642 4.550 0.000 0.000 0.359 107 Y C -1.103 174.748 175.900 -0.082 0.000 1.220 107 Y CA -1.897 56.185 58.100 -0.029 0.000 1.649 107 Y CB 0.611 39.048 38.460 -0.039 0.000 1.273 107 Y HN -0.042 nan 8.280 nan 0.000 0.506 108 P HA -0.207 nan 4.420 nan 0.000 0.218 108 P C 1.465 178.591 177.300 -0.291 0.000 1.149 108 P CA 1.825 64.782 63.100 -0.237 0.000 0.817 108 P CB 0.056 31.635 31.700 -0.201 0.000 0.785 109 S N -0.894 114.506 115.700 -0.500 0.000 2.507 109 S HA 0.071 4.541 4.470 0.000 0.000 0.235 109 S C 1.833 176.290 174.600 -0.238 0.000 0.988 109 S CA 0.938 58.919 58.200 -0.365 0.000 0.944 109 S CB -1.694 61.254 63.200 -0.420 0.000 0.762 109 S HN 0.357 nan 8.310 nan 0.000 0.526 110 G N 0.897 109.577 108.800 -0.201 0.000 2.175 110 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 110 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 110 G C -0.148 174.689 174.900 -0.104 0.000 0.979 110 G CA 0.679 45.723 45.100 -0.093 0.000 0.663 110 G HN 1.150 nan 8.290 nan 0.000 0.533 111 Q N -1.731 117.959 119.800 -0.185 0.000 2.527 111 Q HA 0.704 5.044 4.340 0.000 0.000 0.280 111 Q C -1.393 174.418 176.000 -0.314 0.000 0.977 111 Q CA -1.264 54.425 55.803 -0.190 0.000 0.837 111 Q CB 0.937 29.646 28.738 -0.048 0.000 1.454 111 Q HN 0.241 nan 8.270 nan 0.000 0.387 112 F N 1.091 121.105 119.950 0.107 0.000 2.458 112 F HA 0.479 5.006 4.527 0.000 0.000 0.336 112 F C -0.398 175.446 175.800 0.073 0.000 1.114 112 F CA -0.644 57.401 58.000 0.076 0.000 0.987 112 F CB 1.950 40.933 39.000 -0.029 0.000 1.130 112 F HN 0.534 nan 8.300 nan 0.000 0.458 113 N N 3.549 122.388 118.700 0.232 0.000 2.446 113 N HA 0.274 5.014 4.740 0.000 0.000 0.265 113 N C -0.963 174.637 175.510 0.150 0.000 0.975 113 N CA -0.719 52.425 53.050 0.157 0.000 0.928 113 N CB 0.625 39.175 38.487 0.105 0.000 1.160 113 N HN 0.495 nan 8.380 nan 0.000 0.495 114 N N 1.607 120.393 118.700 0.143 0.000 2.738 114 N HA -0.175 4.565 4.740 0.000 0.000 0.249 114 N C -1.117 174.464 175.510 0.118 0.000 1.047 114 N CA 0.872 53.991 53.050 0.114 0.000 0.707 114 N CB -0.599 37.933 38.487 0.076 0.000 0.937 114 N HN 0.656 nan 8.380 nan 0.000 0.545 115 Q N -0.004 119.893 119.800 0.163 0.000 2.306 115 Q HA 0.432 4.772 4.340 0.000 0.000 0.265 115 Q C 0.970 177.073 176.000 0.172 0.000 1.022 115 Q CA -0.429 55.455 55.803 0.134 0.000 0.853 115 Q CB 1.710 30.515 28.738 0.112 0.000 1.327 115 Q HN 0.393 nan 8.270 nan 0.000 0.449 116 T N -1.983 112.634 114.554 0.105 0.000 2.816 116 T HA 0.193 4.543 4.350 0.000 0.000 0.282 116 T C 1.227 176.012 174.700 0.141 0.000 0.993 116 T CA -0.660 61.514 62.100 0.123 0.000 0.994 116 T CB 0.548 69.441 68.868 0.042 0.000 1.025 116 T HN 0.468 nan 8.240 nan 0.000 0.529 117 L N 1.056 122.400 121.223 0.201 0.000 2.042 117 L HA -0.018 4.322 4.340 0.000 0.000 0.210 117 L C 2.565 179.429 176.870 -0.010 0.000 1.076 117 L CA 2.249 57.153 54.840 0.107 0.000 0.749 117 L CB -1.599 40.550 42.059 0.150 0.000 0.893 117 L HN 0.942 nan 8.230 nan 0.000 0.432 118 T N -0.658 113.901 114.554 0.008 0.000 2.708 118 T HA -0.225 4.125 4.350 0.000 0.000 0.266 118 T C 1.837 176.516 174.700 -0.036 0.000 1.037 118 T CA 1.865 63.958 62.100 -0.012 0.000 1.146 118 T CB -0.213 68.657 68.868 0.004 0.000 0.865 118 T HN 0.489 nan 8.240 nan 0.000 0.435 119 Q N 0.151 119.932 119.800 -0.031 0.000 2.061 119 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 119 Q C 2.350 178.268 176.000 -0.136 0.000 0.984 119 Q CA 1.373 57.148 55.803 -0.045 0.000 0.846 119 Q CB -0.362 28.371 28.738 -0.008 0.000 0.902 119 Q HN 0.526 nan 8.270 nan 0.000 0.421 120 I N 0.321 120.743 120.570 -0.247 0.000 2.252 120 I HA -0.263 3.907 4.170 0.000 0.000 0.245 120 I C 2.385 178.269 176.117 -0.387 0.000 1.102 120 I CA 0.848 61.814 61.300 -0.556 0.000 1.385 120 I CB -0.399 37.132 38.000 -0.781 0.000 1.064 120 I HN 0.175 nan 8.210 nan 0.000 0.414 121 A N 0.618 123.308 122.820 -0.216 0.000 1.902 121 A HA -0.245 4.075 4.320 0.000 0.000 0.217 121 A C 1.973 179.520 177.584 -0.061 0.000 1.181 121 A CA 2.077 54.044 52.037 -0.117 0.000 0.623 121 A CB -0.609 18.353 19.000 -0.063 0.000 0.818 121 A HN 0.329 nan 8.150 nan 0.000 0.443 122 D N -0.012 120.358 120.400 -0.050 0.000 2.123 122 D HA -0.137 4.503 4.640 0.000 0.000 0.196 122 D C 1.833 178.137 176.300 0.007 0.000 0.992 122 D CA 1.311 55.306 54.000 -0.008 0.000 0.833 122 D CB -0.330 40.470 40.800 -0.001 0.000 0.954 122 D HN 0.538 nan 8.370 nan 0.000 0.455 123 I N 0.635 121.186 120.570 -0.031 0.000 2.202 123 I HA -0.208 3.962 4.170 0.000 0.000 0.242 123 I C 2.509 178.650 176.117 0.040 0.000 1.091 123 I CA 0.811 62.111 61.300 0.001 0.000 1.368 123 I CB -0.199 37.773 38.000 -0.047 0.000 1.058 123 I HN -0.043 nan 8.210 nan 0.000 0.410 124 V N -2.746 117.170 119.914 0.004 0.000 2.871 124 V HA -0.155 3.965 4.120 0.000 0.000 0.256 124 V C 2.142 178.385 176.094 0.249 0.000 1.082 124 V CA 1.136 63.506 62.300 0.117 0.000 1.105 124 V CB -0.887 30.975 31.823 0.065 0.000 0.713 124 V HN 0.483 nan 8.190 nan 0.000 0.473 125 C N -0.190 119.215 119.300 0.176 0.000 2.485 125 C HA 0.134 4.594 4.460 0.000 0.000 0.277 125 C C 2.625 177.778 174.990 0.272 0.000 1.376 125 C CA 0.898 60.062 59.018 0.244 0.000 1.759 125 C CB -0.580 27.232 27.740 0.121 0.000 1.970 125 C HN 0.707 nan 8.230 nan 0.000 0.509 126 K N 2.013 122.510 120.400 0.162 0.000 2.044 126 K HA -0.150 4.170 4.320 0.000 0.000 0.210 126 K C -0.618 176.024 176.600 0.071 0.000 1.049 126 K CA 1.975 58.327 56.287 0.108 0.000 0.927 126 K CB -1.004 31.541 32.500 0.076 0.000 0.713 126 K HN 0.382 nan 8.250 nan 0.000 0.443 127 P HA -0.089 nan 4.420 nan 0.000 0.233 127 P C 0.322 177.474 177.300 -0.246 0.000 1.167 127 P CA 0.993 63.994 63.100 -0.165 0.000 0.770 127 P CB 0.042 31.570 31.700 -0.287 0.000 0.837 128 F N -0.234 119.751 119.950 0.058 0.000 2.765 128 F HA 0.362 4.889 4.527 0.000 0.000 0.302 128 F C 1.730 177.585 175.800 0.091 0.000 1.111 128 F CA 0.535 58.575 58.000 0.066 0.000 1.359 128 F CB -0.601 38.440 39.000 0.069 0.000 1.097 128 F HN -0.019 nan 8.300 nan 0.000 0.577 129 G N 1.811 110.737 108.800 0.211 0.000 2.221 129 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 129 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 129 G C -0.053 174.948 174.900 0.169 0.000 1.041 129 G CA -0.115 45.082 45.100 0.162 0.000 0.807 129 G HN 0.362 nan 8.290 nan 0.000 0.502 130 I N -0.002 120.678 120.570 0.183 0.000 2.354 130 I HA 0.352 4.522 4.170 0.000 0.000 0.292 130 I C 0.526 176.705 176.117 0.102 0.000 0.989 130 I CA -0.841 60.544 61.300 0.142 0.000 1.188 130 I CB 1.641 39.724 38.000 0.139 0.000 1.342 130 I HN 0.099 nan 8.210 nan 0.000 0.457 131 K N 5.381 125.829 120.400 0.080 0.000 2.218 131 K HA 0.483 4.803 4.320 0.000 0.000 0.276 131 K C -1.081 175.550 176.600 0.051 0.000 1.022 131 K CA -0.429 55.893 56.287 0.058 0.000 0.946 131 K CB 1.137 33.663 32.500 0.043 0.000 1.000 131 K HN 0.378 nan 8.250 nan 0.000 0.468 132 V N 6.090 126.028 119.914 0.040 0.000 2.347 132 V HA 0.301 4.421 4.120 0.000 0.000 0.280 132 V C -0.214 175.896 176.094 0.027 0.000 1.021 132 V CA -0.891 61.429 62.300 0.033 0.000 0.847 132 V CB 1.035 32.872 31.823 0.023 0.000 0.990 132 V HN 0.637 nan 8.190 nan 0.000 0.444 133 I N 5.669 126.257 120.570 0.031 0.000 2.359 133 I HA 0.435 4.605 4.170 0.000 0.000 0.294 133 I C -0.075 176.058 176.117 0.026 0.000 0.987 133 I CA -0.651 60.666 61.300 0.028 0.000 1.225 133 I CB 1.645 39.667 38.000 0.036 0.000 1.366 133 I HN 0.232 nan 8.210 nan 0.000 0.466 134 V N 6.941 126.867 119.914 0.021 0.000 2.350 134 V HA 0.349 4.469 4.120 0.000 0.000 0.285 134 V C 0.622 176.727 176.094 0.019 0.000 1.014 134 V CA -0.530 61.781 62.300 0.020 0.000 0.831 134 V CB 1.296 33.128 31.823 0.015 0.000 1.000 134 V HN 0.627 nan 8.190 nan 0.000 0.433 135 N N 2.460 121.173 118.700 0.022 0.000 2.235 135 N HA 0.177 4.917 4.740 0.000 0.000 0.209 135 N C 0.223 175.744 175.510 0.018 0.000 1.122 135 N CA 0.207 53.269 53.050 0.021 0.000 0.845 135 N CB 1.233 39.735 38.487 0.026 0.000 1.004 135 N HN 0.691 nan 8.380 nan 0.000 0.499 136 T N -0.714 113.850 114.554 0.017 0.000 2.786 136 T HA 0.051 4.401 4.350 0.000 0.000 0.316 136 T C -2.075 172.632 174.700 0.012 0.000 1.503 136 T CA -0.726 61.383 62.100 0.015 0.000 1.019 136 T CB 1.553 70.432 68.868 0.018 0.000 1.415 136 T HN -0.059 nan 8.240 nan 0.000 0.496 137 D N 1.316 121.720 120.400 0.008 0.000 2.343 137 D HA 0.251 4.891 4.640 0.000 0.000 0.255 137 D C 1.462 177.763 176.300 0.002 0.000 1.187 137 D CA 0.068 54.070 54.000 0.002 0.000 0.875 137 D CB 1.011 41.810 40.800 -0.003 0.000 1.136 137 D HN 0.375 nan 8.370 nan 0.000 0.469 138 V N 1.972 121.886 119.914 0.001 0.000 3.649 138 V HA 0.456 4.576 4.120 0.000 0.000 0.275 138 V C 1.212 177.293 176.094 -0.022 0.000 1.281 138 V CA 0.655 62.958 62.300 0.006 0.000 1.143 138 V CB -0.960 30.876 31.823 0.022 0.000 0.892 138 V HN 0.823 nan 8.190 nan 0.000 0.441 139 G N 1.093 109.870 108.800 -0.039 0.000 2.593 139 G HA2 -0.184 3.776 3.960 0.000 0.000 0.237 139 G HA3 -0.184 3.776 3.960 0.000 0.000 0.237 139 G C -0.437 174.394 174.900 -0.114 0.000 1.312 139 G CA 0.050 45.104 45.100 -0.075 0.000 0.896 139 G HN 0.604 nan 8.290 nan 0.000 0.574 140 E N 1.491 121.585 120.200 -0.177 0.000 2.390 140 E HA 0.396 4.747 4.350 0.000 0.000 0.261 140 E C -1.971 174.450 176.600 -0.298 0.000 1.076 140 E CA -1.165 55.116 56.400 -0.200 0.000 0.905 140 E CB 0.258 29.839 29.700 -0.197 0.000 0.984 140 E HN 0.305 nan 8.360 nan 0.000 0.427 141 P HA 0.085 nan 4.420 nan 0.000 0.272 141 P C -0.661 176.479 177.300 -0.266 0.000 1.240 141 P CA 0.054 63.072 63.100 -0.136 0.000 0.791 141 P CB 0.287 31.976 31.700 -0.018 0.000 0.978 142 F N -0.017 119.932 119.950 -0.001 0.000 2.420 142 F HA 0.291 4.818 4.527 0.000 0.000 0.342 142 F C 1.981 177.796 175.800 0.026 0.000 1.113 142 F CA -0.020 57.984 58.000 0.008 0.000 1.059 142 F CB 0.939 39.942 39.000 0.005 0.000 1.128 142 F HN 0.372 nan 8.300 nan 0.000 0.475 143 Q N 2.529 122.433 119.800 0.174 0.000 2.002 143 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 143 Q C 0.389 176.471 176.000 0.138 0.000 0.988 143 Q CA 1.544 57.417 55.803 0.118 0.000 0.843 143 Q CB 0.232 29.015 28.738 0.075 0.000 0.908 143 Q HN 0.635 nan 8.270 nan 0.000 0.420 144 R N 0.509 121.096 120.500 0.144 0.000 2.539 144 R HA 0.318 4.658 4.340 0.000 0.000 0.295 144 R C -1.523 174.849 176.300 0.120 0.000 1.138 144 R CA -0.437 55.737 56.100 0.123 0.000 0.936 144 R CB 0.940 31.288 30.300 0.080 0.000 1.182 144 R HN 0.138 nan 8.270 nan 0.000 0.459 145 I N 4.209 124.863 120.570 0.139 0.000 2.321 145 I HA 0.261 4.431 4.170 0.000 0.000 0.291 145 I C -0.012 176.180 176.117 0.124 0.000 0.998 145 I CA -0.404 60.952 61.300 0.093 0.000 1.227 145 I CB 1.738 39.749 38.000 0.019 0.000 1.368 145 I HN 0.565 nan 8.210 nan 0.000 0.466 146 Q N 6.113 125.952 119.800 0.065 0.000 2.307 146 Q HA 0.518 4.858 4.340 0.000 0.000 0.262 146 Q C -0.463 175.570 176.000 0.054 0.000 0.961 146 Q CA -0.780 55.052 55.803 0.047 0.000 0.882 146 Q CB 2.606 31.357 28.738 0.022 0.000 1.264 146 Q HN 0.485 nan 8.270 nan 0.000 0.446 147 I N 2.431 123.040 120.570 0.066 0.000 2.587 147 I HA -0.042 4.128 4.170 0.000 0.000 0.284 147 I C 0.729 176.869 176.117 0.039 0.000 1.134 147 I CA 0.070 61.417 61.300 0.078 0.000 1.410 147 I CB 0.272 38.335 38.000 0.105 0.000 1.392 147 I HN 0.538 nan 8.210 nan 0.000 0.545 148 E N 4.877 125.094 120.200 0.029 0.000 2.404 148 E HA 0.167 4.517 4.350 0.000 0.000 0.261 148 E C 0.190 176.803 176.600 0.021 0.000 1.074 148 E CA -0.038 56.371 56.400 0.015 0.000 0.917 148 E CB 0.658 30.361 29.700 0.004 0.000 0.965 148 E HN 0.563 nan 8.360 nan 0.000 0.433 149 Q N 1.936 121.744 119.800 0.014 0.000 2.244 149 Q HA 0.375 4.715 4.340 0.000 0.000 0.278 149 Q C 1.103 177.115 176.000 0.019 0.000 1.093 149 Q CA 0.345 56.157 55.803 0.016 0.000 0.916 149 Q CB -0.261 28.482 28.738 0.009 0.000 1.159 149 Q HN 1.148 nan 8.270 nan 0.000 0.384 150 G N 1.299 110.116 108.800 0.028 0.000 2.159 150 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 150 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 150 G C 0.276 175.199 174.900 0.037 0.000 0.977 150 G CA 0.311 45.430 45.100 0.032 0.000 0.652 150 G HN 1.015 nan 8.290 nan 0.000 0.531 151 E N 1.580 121.803 120.200 0.039 0.000 2.384 151 E HA 0.439 4.789 4.350 0.000 0.000 0.266 151 E C 1.219 177.853 176.600 0.056 0.000 1.012 151 E CA 0.435 56.857 56.400 0.037 0.000 0.901 151 E CB 0.367 30.086 29.700 0.032 0.000 0.967 151 E HN 0.445 nan 8.360 nan 0.000 0.435 152 T N 1.534 116.115 114.554 0.045 0.000 2.918 152 T HA 0.275 4.625 4.350 0.000 0.000 0.283 152 T C -1.967 172.759 174.700 0.044 0.000 1.001 152 T CA -1.803 60.330 62.100 0.055 0.000 1.041 152 T CB 1.424 70.319 68.868 0.045 0.000 1.028 152 T HN 0.234 nan 8.240 nan 0.000 0.511 153 P HA -0.193 nan 4.420 nan 0.000 0.216 153 P C 1.409 178.711 177.300 0.003 0.000 1.153 153 P CA 1.261 64.376 63.100 0.025 0.000 0.858 153 P CB -0.167 31.526 31.700 -0.010 0.000 0.789 154 H N 0.197 119.223 119.070 -0.075 0.000 2.353 154 H HA -0.099 4.457 4.556 0.000 0.000 0.300 154 H C 1.726 177.027 175.328 -0.045 0.000 1.090 154 H CA 1.531 57.541 56.048 -0.063 0.000 1.327 154 H CB 0.034 29.758 29.762 -0.064 0.000 1.383 154 H HN 0.156 nan 8.280 nan 0.000 0.508 155 E N 0.162 120.280 120.200 -0.136 0.000 2.110 155 E HA -0.164 4.186 4.350 0.000 0.000 0.193 155 E C 2.346 178.845 176.600 -0.168 0.000 0.988 155 E CA 0.995 57.294 56.400 -0.167 0.000 0.804 155 E CB 0.026 29.692 29.700 -0.057 0.000 0.745 155 E HN 0.302 nan 8.360 nan 0.000 0.458 156 L N 0.605 121.755 121.223 -0.121 0.000 2.044 156 L HA -0.110 4.230 4.340 0.000 0.000 0.205 156 L C 1.986 178.743 176.870 -0.188 0.000 1.075 156 L CA 1.486 56.250 54.840 -0.128 0.000 0.747 156 L CB -0.203 41.811 42.059 -0.075 0.000 0.903 156 L HN 0.078 nan 8.230 nan 0.000 0.435 157 L N -0.325 120.789 121.223 -0.182 0.000 2.141 157 L HA -0.117 4.223 4.340 0.000 0.000 0.209 157 L C 2.676 179.442 176.870 -0.173 0.000 1.094 157 L CA 0.954 55.690 54.840 -0.172 0.000 0.763 157 L CB -0.977 41.017 42.059 -0.109 0.000 0.908 157 L HN 0.404 nan 8.230 nan 0.000 0.437 158 A N 1.362 124.025 122.820 -0.260 0.000 1.898 158 A HA -0.199 4.121 4.320 0.000 0.000 0.216 158 A C 2.386 179.881 177.584 -0.147 0.000 1.181 158 A CA 1.574 53.469 52.037 -0.237 0.000 0.620 158 A CB -0.460 18.285 19.000 -0.425 0.000 0.819 158 A HN 0.519 nan 8.150 nan 0.000 0.442 159 R N -0.085 120.318 120.500 -0.161 0.000 2.115 159 R HA 0.039 4.379 4.340 0.000 0.000 0.230 159 R C 1.736 177.960 176.300 -0.126 0.000 1.111 159 R CA 1.594 57.615 56.100 -0.132 0.000 0.976 159 R CB -0.737 29.485 30.300 -0.131 0.000 0.870 159 R HN 0.429 nan 8.270 nan 0.000 0.445 160 L N 0.860 121.974 121.223 -0.182 0.000 2.093 160 L HA -0.003 4.337 4.340 0.000 0.000 0.208 160 L C 2.872 179.762 176.870 0.034 0.000 1.085 160 L CA 1.119 55.843 54.840 -0.194 0.000 0.755 160 L CB -0.605 41.195 42.059 -0.432 0.000 0.904 160 L HN 0.380 nan 8.230 nan 0.000 0.435 161 A N 0.070 122.886 122.820 -0.006 0.000 1.972 161 A HA -0.238 4.082 4.320 0.000 0.000 0.219 161 A C 2.359 179.974 177.584 0.052 0.000 1.169 161 A CA 1.730 53.790 52.037 0.038 0.000 0.635 161 A CB -0.358 18.649 19.000 0.013 0.000 0.810 161 A HN 0.280 nan 8.150 nan 0.000 0.446 162 K N -0.519 119.896 120.400 0.024 0.000 2.148 162 K HA -0.111 4.209 4.320 0.000 0.000 0.204 162 K C 1.925 178.532 176.600 0.012 0.000 1.050 162 K CA 1.388 57.684 56.287 0.016 0.000 0.942 162 K CB -0.097 32.377 32.500 -0.044 0.000 0.724 162 K HN 0.622 nan 8.250 nan 0.000 0.446 163 Q N -0.658 119.175 119.800 0.055 0.000 2.444 163 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 163 Q C 0.893 176.944 176.000 0.086 0.000 0.948 163 Q CA 0.358 56.215 55.803 0.091 0.000 0.946 163 Q CB 0.574 29.443 28.738 0.220 0.000 1.027 163 Q HN 0.025 nan 8.270 nan 0.000 0.513 164 R N -1.096 119.458 120.500 0.091 0.000 2.509 164 R HA 0.171 4.511 4.340 0.000 0.000 0.297 164 R C 0.579 176.899 176.300 0.034 0.000 0.951 164 R CA 0.519 56.646 56.100 0.045 0.000 1.103 164 R CB 1.053 31.393 30.300 0.066 0.000 1.283 164 R HN 0.271 nan 8.270 nan 0.000 0.534 165 G N 1.687 110.515 108.800 0.046 0.000 2.176 165 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 165 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 165 G C 0.221 175.149 174.900 0.047 0.000 1.024 165 G CA 0.604 45.733 45.100 0.049 0.000 0.755 165 G HN 0.253 nan 8.290 nan 0.000 0.507 166 V N -2.713 117.231 119.914 0.050 0.000 3.019 166 V HA 0.907 5.027 4.120 0.000 0.000 0.317 166 V C 0.537 176.661 176.094 0.050 0.000 1.094 166 V CA -1.689 60.638 62.300 0.045 0.000 1.000 166 V CB 2.163 34.011 31.823 0.040 0.000 1.060 166 V HN 0.313 nan 8.190 nan 0.000 0.443 167 L N 2.213 123.464 121.223 0.046 0.000 2.331 167 L HA 0.616 4.956 4.340 0.000 0.000 0.275 167 L C -0.682 176.218 176.870 0.050 0.000 1.022 167 L CA -0.611 54.259 54.840 0.050 0.000 0.812 167 L CB 1.768 43.854 42.059 0.044 0.000 1.257 167 L HN 0.503 nan 8.230 nan 0.000 0.435 168 L N 1.713 122.974 121.223 0.063 0.000 2.307 168 L HA 0.663 5.003 4.340 0.000 0.000 0.284 168 L C 0.027 176.940 176.870 0.073 0.000 1.023 168 L CA -0.006 54.878 54.840 0.073 0.000 0.810 168 L CB 1.886 44.009 42.059 0.106 0.000 1.231 168 L HN 0.655 nan 8.230 nan 0.000 0.423 169 T N 0.620 115.206 114.554 0.053 0.000 2.598 169 T HA 0.676 5.026 4.350 0.000 0.000 0.289 169 T C -1.057 173.659 174.700 0.027 0.000 1.056 169 T CA -0.133 61.988 62.100 0.035 0.000 1.088 169 T CB 1.756 70.643 68.868 0.032 0.000 1.519 169 T HN 0.716 nan 8.240 nan 0.000 0.488 170 S N 0.551 116.264 115.700 0.022 0.000 2.661 170 S HA 0.787 5.257 4.470 0.000 0.000 0.285 170 S C -1.423 173.199 174.600 0.038 0.000 1.138 170 S CA -0.785 57.432 58.200 0.029 0.000 0.855 170 S CB 1.686 64.895 63.200 0.015 0.000 1.136 170 S HN 0.903 nan 8.310 nan 0.000 0.484 171 D N -0.817 119.616 120.400 0.056 0.000 2.569 171 D HA 0.372 5.012 4.640 0.000 0.000 0.266 171 D C 1.454 177.758 176.300 0.007 0.000 1.164 171 D CA -0.019 54.019 54.000 0.063 0.000 1.071 171 D CB -0.312 40.567 40.800 0.131 0.000 1.183 171 D HN 0.604 nan 8.370 nan 0.000 0.613 172 T N -2.863 111.648 114.554 -0.072 0.000 2.929 172 T HA -0.112 4.238 4.350 0.000 0.000 0.271 172 T C 1.296 175.717 174.700 -0.465 0.000 1.085 172 T CA 0.790 62.714 62.100 -0.293 0.000 1.125 172 T CB -0.710 67.897 68.868 -0.436 0.000 0.874 172 T HN 0.352 nan 8.240 nan 0.000 0.494 173 F N 1.555 121.499 119.950 -0.010 0.000 2.765 173 F HA 0.458 4.985 4.527 0.000 0.000 0.302 173 F C 1.952 177.740 175.800 -0.020 0.000 1.111 173 F CA -0.101 57.888 58.000 -0.018 0.000 1.359 173 F CB -0.266 38.729 39.000 -0.009 0.000 1.097 173 F HN 0.357 nan 8.300 nan 0.000 0.577 174 G N 0.736 109.580 108.800 0.074 0.000 2.160 174 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 174 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 174 G C -0.067 174.879 174.900 0.078 0.000 1.008 174 G CA -0.286 44.843 45.100 0.049 0.000 0.724 174 G HN 0.279 nan 8.290 nan 0.000 0.514 175 N N -0.303 118.460 118.700 0.106 0.000 2.529 175 N HA 0.425 5.165 4.740 0.000 0.000 0.278 175 N C 0.348 175.897 175.510 0.064 0.000 1.146 175 N CA -0.528 52.575 53.050 0.089 0.000 0.980 175 N CB 1.487 40.033 38.487 0.098 0.000 1.124 175 N HN 0.306 nan 8.380 nan 0.000 0.458 176 L N 2.196 123.450 121.223 0.052 0.000 2.410 176 L HA 0.192 4.532 4.340 0.000 0.000 0.273 176 L C -0.757 176.139 176.870 0.043 0.000 1.152 176 L CA 0.040 54.904 54.840 0.041 0.000 0.855 176 L CB 0.584 42.664 42.059 0.035 0.000 1.129 176 L HN 0.203 nan 8.230 nan 0.000 0.463 177 V N 7.067 127.007 119.914 0.042 0.000 2.448 177 V HA 0.429 4.549 4.120 0.000 0.000 0.295 177 V C -0.008 176.109 176.094 0.038 0.000 1.025 177 V CA -0.467 61.858 62.300 0.042 0.000 0.859 177 V CB 1.586 33.436 31.823 0.046 0.000 0.988 177 V HN 0.579 nan 8.190 nan 0.000 0.431 178 I N 4.476 125.066 120.570 0.033 0.000 2.328 178 I HA 0.584 4.754 4.170 0.000 0.000 0.287 178 I C 0.210 176.345 176.117 0.031 0.000 1.012 178 I CA 0.253 61.572 61.300 0.032 0.000 1.195 178 I CB 1.685 39.700 38.000 0.026 0.000 1.350 178 I HN 0.699 nan 8.210 nan 0.000 0.464 179 T N 5.684 120.258 114.554 0.033 0.000 2.647 179 T HA 0.615 4.965 4.350 0.000 0.000 0.295 179 T C -0.849 173.869 174.700 0.030 0.000 1.126 179 T CA -0.592 61.526 62.100 0.030 0.000 1.040 179 T CB 1.757 70.644 68.868 0.032 0.000 1.472 179 T HN 0.539 nan 8.240 nan 0.000 0.500 180 R N -0.188 120.329 120.500 0.027 0.000 2.888 180 R HA 0.754 5.094 4.340 0.000 0.000 0.264 180 R C -0.725 175.590 176.300 0.025 0.000 1.045 180 R CA -0.904 55.212 56.100 0.027 0.000 0.962 180 R CB 1.555 31.868 30.300 0.023 0.000 1.210 180 R HN 0.781 nan 8.270 nan 0.000 0.479 181 A N 1.416 124.250 122.820 0.023 0.000 2.566 181 A HA 0.041 4.361 4.320 0.000 0.000 0.245 181 A C 0.305 177.902 177.584 0.020 0.000 1.056 181 A CA 0.585 52.635 52.037 0.021 0.000 0.757 181 A CB 0.116 19.126 19.000 0.017 0.000 0.979 181 A HN 0.511 nan 8.150 nan 0.000 0.508 182 S N 1.217 116.931 115.700 0.022 0.000 2.601 182 S HA 0.329 4.799 4.470 0.000 0.000 0.271 182 S C 0.977 175.589 174.600 0.020 0.000 1.305 182 S CA -0.606 57.607 58.200 0.022 0.000 1.022 182 S CB 0.460 63.676 63.200 0.026 0.000 0.940 182 S HN 0.599 nan 8.310 nan 0.000 0.525 183 K N 1.827 122.237 120.400 0.017 0.000 2.358 183 K HA 0.120 4.440 4.320 0.000 0.000 0.197 183 K C 0.160 176.769 176.600 0.015 0.000 1.025 183 K CA 0.144 56.440 56.287 0.015 0.000 1.104 183 K CB -0.153 32.354 32.500 0.012 0.000 0.855 183 K HN 0.535 nan 8.250 nan 0.000 0.531 184 T N 2.764 117.328 114.554 0.017 0.000 2.853 184 T HA 0.107 4.457 4.350 0.000 0.000 0.298 184 T C 0.276 174.987 174.700 0.018 0.000 0.978 184 T CA 0.272 62.382 62.100 0.016 0.000 1.152 184 T CB 0.792 69.671 68.868 0.018 0.000 0.914 184 T HN -0.034 nan 8.240 nan 0.000 0.539 185 K N 1.598 122.006 120.400 0.012 0.000 2.144 185 K HA 0.506 4.826 4.320 0.000 0.000 0.270 185 K C 1.149 177.751 176.600 0.003 0.000 1.005 185 K CA -0.565 55.729 56.287 0.011 0.000 0.932 185 K CB 0.975 33.478 32.500 0.005 0.000 1.021 185 K HN 0.603 nan 8.250 nan 0.000 0.462 186 A N 2.003 124.827 122.820 0.007 0.000 2.067 186 A HA 0.108 4.428 4.320 0.000 0.000 0.217 186 A C 1.339 178.879 177.584 -0.073 0.000 1.156 186 A CA 1.121 53.143 52.037 -0.024 0.000 0.683 186 A CB -0.581 18.430 19.000 0.018 0.000 0.808 186 A HN 1.020 nan 8.150 nan 0.000 0.455 187 G N -1.984 106.789 108.800 -0.045 0.000 2.137 187 G HA2 -0.006 3.954 3.960 0.000 0.000 0.237 187 G HA3 -0.006 3.954 3.960 0.000 0.000 0.237 187 G C 0.045 174.908 174.900 -0.061 0.000 1.002 187 G CA 0.513 45.581 45.100 -0.052 0.000 0.702 187 G HN 1.659 nan 8.290 nan 0.000 0.515 188 V N -0.844 119.045 119.914 -0.042 0.000 3.048 188 V HA 0.810 4.930 4.120 0.000 0.000 0.303 188 V C -0.489 175.632 176.094 0.045 0.000 1.214 188 V CA 0.192 62.484 62.300 -0.013 0.000 0.984 188 V CB 2.312 34.090 31.823 -0.076 0.000 1.054 188 V HN 0.694 nan 8.190 nan 0.000 0.430 189 S N 5.377 121.107 115.700 0.049 0.000 2.501 189 S HA 0.689 5.159 4.470 0.000 0.000 0.301 189 S C -0.696 173.927 174.600 0.038 0.000 1.096 189 S CA -0.557 57.662 58.200 0.032 0.000 1.063 189 S CB 1.589 64.792 63.200 0.006 0.000 1.042 189 S HN 0.667 nan 8.310 nan 0.000 0.494 190 L N 3.410 124.607 121.223 -0.043 0.000 2.282 190 L HA 0.449 4.789 4.340 0.000 0.000 0.287 190 L C -0.805 175.983 176.870 -0.137 0.000 1.075 190 L CA -0.021 54.737 54.840 -0.137 0.000 0.839 190 L CB -0.148 41.650 42.059 -0.435 0.000 1.219 190 L HN 0.488 nan 8.230 nan 0.000 0.434 191 I N 4.507 125.053 120.570 -0.040 0.000 2.355 191 I HA 0.173 4.343 4.170 0.000 0.000 0.288 191 I C -0.008 176.124 176.117 0.025 0.000 0.999 191 I CA -0.980 60.314 61.300 -0.010 0.000 1.163 191 I CB 1.800 39.805 38.000 0.008 0.000 1.316 191 I HN 0.378 nan 8.210 nan 0.000 0.454 192 L N 7.171 128.420 121.223 0.043 0.000 2.615 192 L HA 0.208 4.548 4.340 0.000 0.000 0.284 192 L C 1.201 178.102 176.870 0.051 0.000 1.237 192 L CA 1.705 56.589 54.840 0.073 0.000 0.905 192 L CB 0.078 42.185 42.059 0.079 0.000 1.149 192 L HN 0.947 nan 8.230 nan 0.000 0.499 193 G N 2.307 111.139 108.800 0.053 0.000 2.268 193 G HA2 -0.328 3.632 3.960 0.000 0.000 0.240 193 G HA3 -0.328 3.632 3.960 0.000 0.000 0.240 193 G C 0.721 175.645 174.900 0.040 0.000 1.010 193 G CA 0.442 45.566 45.100 0.041 0.000 0.618 193 G HN 0.749 nan 8.290 nan 0.000 0.516 194 D N 1.045 121.471 120.400 0.044 0.000 2.397 194 D HA 0.039 4.679 4.640 0.000 0.000 0.262 194 D C 1.994 178.329 176.300 0.059 0.000 1.323 194 D CA 1.098 55.125 54.000 0.046 0.000 0.999 194 D CB -0.185 40.639 40.800 0.041 0.000 0.971 194 D HN 0.362 nan 8.370 nan 0.000 0.338 195 N N 0.120 118.862 118.700 0.070 0.000 2.230 195 N HA 0.039 4.779 4.740 0.000 0.000 0.202 195 N C -0.609 174.961 175.510 0.100 0.000 1.119 195 N CA -0.084 53.023 53.050 0.094 0.000 0.851 195 N CB 0.389 38.949 38.487 0.123 0.000 0.990 195 N HN -0.017 nan 8.380 nan 0.000 0.497 196 V N 1.533 121.502 119.914 0.093 0.000 2.406 196 V HA 0.172 4.292 4.120 0.000 0.000 0.272 196 V C 1.433 177.578 176.094 0.085 0.000 1.043 196 V CA -0.562 61.807 62.300 0.115 0.000 0.915 196 V CB 1.544 33.478 31.823 0.185 0.000 0.988 196 V HN 0.206 nan 8.190 nan 0.000 0.466 197 K N 3.800 124.240 120.400 0.068 0.000 2.044 197 K HA 0.330 4.650 4.320 0.000 0.000 0.204 197 K C 0.591 177.207 176.600 0.026 0.000 1.049 197 K CA 1.240 57.554 56.287 0.045 0.000 0.945 197 K CB 0.248 32.772 32.500 0.040 0.000 0.724 197 K HN 0.832 nan 8.250 nan 0.000 0.440 198 A N -0.481 122.345 122.820 0.010 0.000 2.612 198 A HA 0.733 5.053 4.320 0.000 0.000 0.293 198 A C -1.769 175.765 177.584 -0.082 0.000 1.075 198 A CA -0.450 51.570 52.037 -0.028 0.000 0.680 198 A CB 1.688 20.665 19.000 -0.038 0.000 1.279 198 A HN 0.248 nan 8.150 nan 0.000 0.411 199 A N 0.507 123.238 122.820 -0.148 0.000 2.612 199 A HA 0.941 5.261 4.320 0.000 0.000 0.293 199 A C -0.749 176.675 177.584 -0.266 0.000 1.075 199 A CA -0.264 51.574 52.037 -0.332 0.000 0.680 199 A CB 1.341 19.992 19.000 -0.580 0.000 1.279 199 A HN 1.881 nan 8.150 nan 0.000 0.411 200 R N 0.269 120.580 120.500 -0.314 0.000 2.707 200 R HA 0.822 5.162 4.340 0.000 0.000 0.272 200 R C -0.188 175.958 176.300 -0.257 0.000 1.011 200 R CA -0.379 55.588 56.100 -0.221 0.000 0.893 200 R CB 1.725 31.921 30.300 -0.172 0.000 1.233 200 R HN 1.530 nan 8.270 nan 0.000 0.464 201 G N 0.723 109.390 108.800 -0.223 0.000 2.672 201 G HA2 0.656 4.616 3.960 0.000 0.000 0.292 201 G HA3 0.656 4.616 3.960 0.000 0.000 0.292 201 G C -1.636 172.955 174.900 -0.515 0.000 1.375 201 G CA -1.120 43.730 45.100 -0.417 0.000 0.890 201 G HN 0.566 nan 8.290 nan 0.000 0.476 202 R N 0.204 120.158 120.500 -0.909 0.000 2.512 202 R HA 0.510 4.850 4.340 0.000 0.000 0.291 202 R C -1.931 173.883 176.300 -0.811 0.000 1.097 202 R CA -0.604 55.130 56.100 -0.610 0.000 0.940 202 R CB 1.010 31.116 30.300 -0.324 0.000 1.198 202 R HN 0.321 nan 8.270 nan 0.000 0.429 203 F N 2.150 122.089 119.950 -0.018 0.000 2.445 203 F HA 0.476 5.003 4.527 0.000 0.000 0.348 203 F C 0.150 175.959 175.800 0.014 0.000 1.125 203 F CA -0.655 57.351 58.000 0.010 0.000 0.983 203 F CB 2.287 41.290 39.000 0.006 0.000 1.198 203 F HN 0.304 nan 8.300 nan 0.000 0.436 204 S N 1.974 117.789 115.700 0.192 0.000 2.548 204 S HA 0.504 4.974 4.470 0.000 0.000 0.286 204 S C -0.844 173.961 174.600 0.342 0.000 1.098 204 S CA -0.392 57.901 58.200 0.155 0.000 0.930 204 S CB 0.917 64.154 63.200 0.063 0.000 1.070 204 S HN 0.603 nan 8.310 nan 0.000 0.480 205 W N 2.754 124.022 121.300 -0.054 0.000 3.127 205 W HA 0.403 5.063 4.660 0.000 0.000 0.344 205 W C 1.772 178.178 176.519 -0.189 0.000 1.151 205 W CA -0.775 56.502 57.345 -0.115 0.000 1.765 205 W CB -0.530 28.862 29.460 -0.113 0.000 1.085 205 W HN 0.707 nan 8.180 nan 0.000 0.596 206 R N 0.451 120.987 120.500 0.060 0.000 2.119 206 R HA -0.207 4.133 4.340 0.000 0.000 0.246 206 R C 1.051 177.266 176.300 -0.142 0.000 1.146 206 R CA 1.772 57.853 56.100 -0.031 0.000 0.962 206 R CB -0.208 30.090 30.300 -0.002 0.000 0.863 206 R HN 0.231 nan 8.270 nan 0.000 0.442 207 Q N -0.269 119.457 119.800 -0.123 0.000 2.186 207 Q HA 0.177 4.517 4.340 0.000 0.000 0.241 207 Q C -0.650 175.217 176.000 -0.221 0.000 0.849 207 Q CA -0.269 55.468 55.803 -0.110 0.000 1.053 207 Q CB 1.016 29.798 28.738 0.073 0.000 1.146 207 Q HN -0.009 nan 8.270 nan 0.000 0.475 208 R N 0.250 120.454 120.500 -0.493 0.000 2.604 208 R HA 0.577 4.917 4.340 0.000 0.000 0.287 208 R C -0.817 174.909 176.300 -0.958 0.000 0.970 208 R CA -0.278 55.542 56.100 -0.467 0.000 0.946 208 R CB 0.977 30.969 30.300 -0.512 0.000 1.127 208 R HN -0.012 nan 8.270 nan 0.000 0.473 209 F N -1.208 118.549 119.950 -0.321 0.000 2.601 209 F HA 0.148 4.675 4.527 0.000 0.000 0.309 209 F C 1.436 176.943 175.800 -0.488 0.000 1.089 209 F CA -0.708 56.981 58.000 -0.518 0.000 0.940 209 F CB 1.971 40.444 39.000 -0.880 0.000 1.273 209 F HN 0.513 nan 8.300 nan 0.000 0.450 210 S N -0.031 115.524 115.700 -0.242 0.000 2.428 210 S HA 0.039 4.509 4.470 0.000 0.000 0.230 210 S C 0.353 174.869 174.600 -0.140 0.000 1.014 210 S CA 0.605 58.694 58.200 -0.184 0.000 0.957 210 S CB 0.058 63.175 63.200 -0.139 0.000 0.784 210 S HN 0.574 nan 8.310 nan 0.000 0.499 211 K N -0.065 120.184 120.400 -0.253 0.000 2.553 211 K HA 0.491 4.811 4.320 0.000 0.000 0.250 211 K C -2.213 174.173 176.600 -0.358 0.000 0.953 211 K CA -0.587 55.596 56.287 -0.172 0.000 0.800 211 K CB 1.330 33.759 32.500 -0.119 0.000 1.243 211 K HN 0.142 nan 8.250 nan 0.000 0.435 212 F N 1.788 121.715 119.950 -0.040 0.000 2.427 212 F HA 0.299 4.826 4.527 0.000 0.000 0.348 212 F C 0.102 175.876 175.800 -0.042 0.000 1.125 212 F CA -0.557 57.406 58.000 -0.062 0.000 0.989 212 F CB 2.212 41.193 39.000 -0.033 0.000 1.165 212 F HN 0.210 nan 8.300 nan 0.000 0.442 213 T N 5.295 119.895 114.554 0.076 0.000 2.756 213 T HA 0.495 4.845 4.350 0.000 0.000 0.290 213 T C -0.010 174.719 174.700 0.049 0.000 0.985 213 T CA -0.457 61.672 62.100 0.049 0.000 0.955 213 T CB 0.579 69.451 68.868 0.007 0.000 0.930 213 T HN 0.154 nan 8.240 nan 0.000 0.451 214 I N 2.752 123.354 120.570 0.052 0.000 2.488 214 I HA 0.556 4.726 4.170 0.000 0.000 0.299 214 I C 0.882 177.010 176.117 0.018 0.000 0.984 214 I CA -0.424 60.899 61.300 0.038 0.000 1.250 214 I CB 0.174 38.197 38.000 0.039 0.000 1.389 214 I HN 0.946 nan 8.210 nan 0.000 0.488 239 V N 2.048 122.030 119.914 0.113 0.000 2.588 239 V HA 0.671 4.791 4.120 0.000 0.000 0.304 239 V C 0.326 176.519 176.094 0.164 0.000 1.042 239 V CA -0.654 61.720 62.300 0.123 0.000 0.877 239 V CB 1.925 33.815 31.823 0.112 0.000 0.996 239 V HN 0.496 nan 8.190 nan 0.000 0.425 240 T N 2.031 116.651 114.554 0.109 0.000 2.907 240 T HA 0.357 4.707 4.350 0.000 0.000 0.284 240 T C -0.832 173.926 174.700 0.097 0.000 1.004 240 T CA -0.394 61.760 62.100 0.090 0.000 1.063 240 T CB 1.136 70.033 68.868 0.049 0.000 0.992 240 T HN 0.788 nan 8.240 nan 0.000 0.483 241 D N 2.547 122.995 120.400 0.080 0.000 2.472 241 D HA 0.236 4.876 4.640 0.000 0.000 0.234 241 D C 1.382 177.667 176.300 -0.024 0.000 1.088 241 D CA -0.448 53.580 54.000 0.048 0.000 0.882 241 D CB 0.904 41.761 40.800 0.095 0.000 1.037 241 D HN 0.554 nan 8.370 nan 0.000 0.520 242 S N 2.563 118.258 115.700 -0.008 0.000 2.465 242 S HA -0.187 4.283 4.470 0.000 0.000 0.241 242 S C 1.317 175.902 174.600 -0.025 0.000 1.000 242 S CA 0.771 58.965 58.200 -0.010 0.000 0.964 242 S CB -0.170 63.035 63.200 0.009 0.000 0.763 242 S HN 0.571 nan 8.310 nan 0.000 0.512 243 E N 0.314 120.479 120.200 -0.057 0.000 2.208 243 E HA 0.076 4.426 4.350 0.000 0.000 0.193 243 E C -0.360 176.146 176.600 -0.156 0.000 0.988 243 E CA 0.428 56.798 56.400 -0.050 0.000 0.828 243 E CB -0.139 29.533 29.700 -0.048 0.000 0.763 243 E HN 0.505 nan 8.360 nan 0.000 0.478 244 I N 1.009 121.358 120.570 -0.368 0.000 2.282 244 I HA 0.091 4.261 4.170 0.000 0.000 0.290 244 I C 1.069 177.074 176.117 -0.187 0.000 1.090 244 I CA 0.089 60.996 61.300 -0.656 0.000 1.231 244 I CB 1.378 38.875 38.000 -0.838 0.000 1.434 244 I HN -0.104 nan 8.210 nan 0.000 0.487 245 G N 6.149 114.984 108.800 0.058 0.000 3.262 245 G HA2 0.073 4.033 3.960 0.000 0.000 0.228 245 G HA3 0.073 4.033 3.960 0.000 0.000 0.228 245 G C 0.713 175.694 174.900 0.135 0.000 1.197 245 G CA -0.231 44.937 45.100 0.114 0.000 0.819 245 G HN 0.419 nan 8.290 nan 0.000 0.531 246 R N -0.486 120.094 120.500 0.133 0.000 2.711 246 R HA 0.343 4.683 4.340 0.000 0.000 0.284 246 R C -1.128 175.238 176.300 0.109 0.000 0.968 246 R CA -1.049 55.139 56.100 0.146 0.000 0.924 246 R CB 1.289 31.704 30.300 0.191 0.000 1.162 246 R HN 0.105 nan 8.270 nan 0.000 0.465 247 Y N 3.820 124.133 120.300 0.022 0.000 2.754 247 Y HA 0.016 4.566 4.550 0.000 0.000 0.349 247 Y C -0.579 175.329 175.900 0.014 0.000 1.179 247 Y CA 0.864 58.969 58.100 0.009 0.000 1.538 247 Y CB 0.241 38.709 38.460 0.012 0.000 1.200 247 Y HN 0.408 nan 8.280 nan 0.000 0.522 248 R N 7.519 127.771 120.500 -0.412 0.000 2.984 248 R HA 0.226 4.566 4.340 0.000 0.000 0.252 248 R C -2.975 173.150 176.300 -0.292 0.000 1.842 248 R CA -1.676 54.245 56.100 -0.299 0.000 1.389 248 R CB 1.104 31.311 30.300 -0.155 0.000 1.454 248 R HN 0.417 nan 8.270 nan 0.000 0.578 249 P HA 0.238 nan 4.420 nan 0.000 0.282 249 P C -1.034 176.025 177.300 -0.401 0.000 1.249 249 P CA -0.652 62.198 63.100 -0.416 0.000 0.806 249 P CB 1.492 32.937 31.700 -0.425 0.000 0.984 250 L N 3.590 124.476 121.223 -0.561 0.000 2.385 250 L HA 0.536 4.876 4.340 0.000 0.000 0.273 250 L C -0.900 175.780 176.870 -0.318 0.000 0.990 250 L CA -0.759 53.693 54.840 -0.647 0.000 0.821 250 L CB 1.391 42.702 42.059 -1.245 0.000 1.279 250 L HN 0.252 nan 8.230 nan 0.000 0.412 251 I N 5.989 126.435 120.570 -0.208 0.000 2.389 251 I HA 0.457 4.627 4.170 0.000 0.000 0.288 251 I C -0.736 175.346 176.117 -0.060 0.000 0.999 251 I CA -0.388 60.856 61.300 -0.093 0.000 1.129 251 I CB 1.591 39.552 38.000 -0.066 0.000 1.288 251 I HN 0.461 nan 8.210 nan 0.000 0.444 252 I N 6.341 126.905 120.570 -0.009 0.000 2.474 252 I HA 0.397 4.567 4.170 0.000 0.000 0.294 252 I C -0.356 175.766 176.117 0.008 0.000 1.005 252 I CA -0.904 60.401 61.300 0.009 0.000 1.113 252 I CB 2.275 40.306 38.000 0.053 0.000 1.289 252 I HN 0.161 nan 8.210 nan 0.000 0.436 253 V N 4.019 123.934 119.914 0.002 0.000 2.481 253 V HA 0.548 4.668 4.120 0.000 0.000 0.286 253 V C 0.360 176.449 176.094 -0.007 0.000 1.042 253 V CA -0.432 61.866 62.300 -0.003 0.000 0.928 253 V CB 1.224 33.044 31.823 -0.006 0.000 0.986 253 V HN 0.885 nan 8.190 nan 0.000 0.462 254 N N 1.786 120.477 118.700 -0.016 0.000 2.675 254 N HA 0.519 5.259 4.740 0.000 0.000 0.254 254 N C 0.388 175.877 175.510 -0.034 0.000 1.224 254 N CA 0.154 53.185 53.050 -0.033 0.000 0.777 254 N CB 1.137 39.595 38.487 -0.048 0.000 1.256 254 N HN 0.899 nan 8.380 nan 0.000 0.531 255 E N -0.724 119.458 120.200 -0.029 0.000 2.533 255 E HA 0.150 4.500 4.350 0.000 0.000 0.201 255 E C 1.419 178.000 176.600 -0.032 0.000 1.097 255 E CA 1.260 57.645 56.400 -0.026 0.000 0.887 255 E CB -1.010 28.678 29.700 -0.020 0.000 0.855 255 E HN 1.015 nan 8.360 nan 0.000 0.540 256 E N -0.856 119.317 120.200 -0.046 0.000 2.400 256 E HA 0.525 4.875 4.350 0.000 0.000 0.195 256 E C 1.186 177.756 176.600 -0.051 0.000 1.012 256 E CA 0.617 56.985 56.400 -0.053 0.000 0.875 256 E CB -0.321 29.332 29.700 -0.077 0.000 0.859 256 E HN 1.078 nan 8.360 nan 0.000 0.498 257 V N -0.620 119.265 119.914 -0.049 0.000 2.532 257 V HA 0.826 4.946 4.120 0.000 0.000 0.295 257 V C 0.815 176.893 176.094 -0.027 0.000 1.041 257 V CA 0.251 62.526 62.300 -0.043 0.000 0.926 257 V CB 1.425 33.220 31.823 -0.047 0.000 0.992 257 V HN 0.412 nan 8.190 nan 0.000 0.457 258 T N 1.849 116.390 114.554 -0.022 0.000 3.604 258 T HA 0.772 5.122 4.350 0.000 0.000 0.305 258 T C 0.262 174.955 174.700 -0.011 0.000 0.978 258 T CA 0.809 62.901 62.100 -0.014 0.000 0.999 258 T CB -0.399 68.462 68.868 -0.012 0.000 1.204 258 T HN 1.895 nan 8.240 nan 0.000 0.476 259 T N -0.588 113.959 114.554 -0.012 0.000 2.932 259 T HA 0.782 5.132 4.350 0.000 0.000 0.318 259 T C 1.055 175.751 174.700 -0.007 0.000 1.265 259 T CA 0.222 62.316 62.100 -0.009 0.000 1.036 259 T CB 0.653 69.515 68.868 -0.010 0.000 1.209 259 T HN 0.555 nan 8.240 nan 0.000 0.484 260 A N 0.701 123.519 122.820 -0.003 0.000 2.014 260 A HA 0.401 4.721 4.320 0.000 0.000 0.218 260 A C 2.292 179.878 177.584 0.002 0.000 1.163 260 A CA 2.196 54.233 52.037 0.001 0.000 0.652 260 A CB -0.858 18.144 19.000 0.003 0.000 0.808 260 A HN 1.203 nan 8.150 nan 0.000 0.449 261 E N -0.705 119.495 120.200 -0.001 0.000 2.152 261 E HA 0.079 4.429 4.350 0.000 0.000 0.192 261 E C 2.121 178.718 176.600 -0.004 0.000 0.983 261 E CA 1.260 57.660 56.400 -0.000 0.000 0.818 261 E CB -1.269 28.430 29.700 -0.002 0.000 0.758 261 E HN 0.641 nan 8.360 nan 0.000 0.467 262 G N 0.050 108.844 108.800 -0.010 0.000 2.430 262 G HA2 0.164 4.124 3.960 0.000 0.000 0.216 262 G HA3 0.164 4.124 3.960 0.000 0.000 0.216 262 G C 1.943 176.830 174.900 -0.020 0.000 1.146 262 G CA 1.236 46.325 45.100 -0.019 0.000 0.793 262 G HN 0.791 nan 8.290 nan 0.000 0.537 263 A N 1.122 123.935 122.820 -0.011 0.000 1.969 263 A HA 0.370 4.690 4.320 0.000 0.000 0.218 263 A C 2.725 180.314 177.584 0.010 0.000 1.169 263 A CA 1.943 53.978 52.037 -0.004 0.000 0.635 263 A CB -0.540 18.461 19.000 0.002 0.000 0.810 263 A HN 0.615 nan 8.150 nan 0.000 0.445 264 A N -0.332 122.495 122.820 0.012 0.000 1.929 264 A HA 0.117 4.437 4.320 0.000 0.000 0.216 264 A C 2.367 179.965 177.584 0.024 0.000 1.176 264 A CA 2.411 54.461 52.037 0.021 0.000 0.628 264 A CB -0.823 18.188 19.000 0.018 0.000 0.816 264 A HN 0.644 nan 8.150 nan 0.000 0.444 265 K N -0.659 119.750 120.400 0.015 0.000 2.032 265 K HA -0.159 4.161 4.320 0.000 0.000 0.209 265 K C 2.460 179.087 176.600 0.046 0.000 1.048 265 K CA 2.564 58.864 56.287 0.022 0.000 0.927 265 K CB -1.582 30.917 32.500 -0.002 0.000 0.712 265 K HN 0.724 nan 8.250 nan 0.000 0.441 266 R N 0.463 120.969 120.500 0.010 0.000 2.096 266 R HA 0.065 4.405 4.340 0.000 0.000 0.235 266 R C 2.907 179.275 176.300 0.114 0.000 1.127 266 R CA 1.956 58.068 56.100 0.021 0.000 0.968 266 R CB -1.842 28.429 30.300 -0.049 0.000 0.861 266 R HN 0.719 nan 8.270 nan 0.000 0.440 267 G N 0.539 109.373 108.800 0.058 0.000 2.418 267 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 267 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 267 G C 1.767 176.634 174.900 -0.055 0.000 1.158 267 G CA 0.951 46.065 45.100 0.023 0.000 0.771 267 G HN 0.648 nan 8.290 nan 0.000 0.545 268 Q N -1.149 118.653 119.800 0.003 0.000 2.046 268 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 268 Q C 2.137 178.115 176.000 -0.036 0.000 0.975 268 Q CA 1.276 57.064 55.803 -0.025 0.000 0.836 268 Q CB -0.322 28.427 28.738 0.018 0.000 0.896 268 Q HN 0.670 nan 8.270 nan 0.000 0.428 269 W N 1.843 123.063 121.300 -0.133 0.000 2.321 269 W HA -0.285 4.375 4.660 0.000 0.000 0.306 269 W C 1.936 178.340 176.519 -0.192 0.000 1.217 269 W CA 1.949 59.218 57.345 -0.126 0.000 1.257 269 W CB 0.089 29.496 29.460 -0.089 0.000 1.145 269 W HN 0.110 nan 8.180 nan 0.000 0.509 270 E N 0.110 120.271 120.200 -0.064 0.000 2.047 270 E HA -0.209 4.141 4.350 0.000 0.000 0.191 270 E C 2.378 178.489 176.600 -0.815 0.000 0.987 270 E CA 1.650 57.807 56.400 -0.405 0.000 0.799 270 E CB -0.535 28.971 29.700 -0.322 0.000 0.752 270 E HN 0.141 nan 8.360 nan 0.000 0.449 271 R N -0.066 119.872 120.500 -0.937 0.000 2.082 271 R HA -0.259 4.081 4.340 0.000 0.000 0.234 271 R C 2.455 178.545 176.300 -0.349 0.000 1.136 271 R CA 2.513 58.180 56.100 -0.721 0.000 0.935 271 R CB -0.759 29.338 30.300 -0.337 0.000 0.842 271 R HN 0.319 nan 8.270 nan 0.000 0.430 272 Q N 1.505 121.122 119.800 -0.304 0.000 2.135 272 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 272 Q C 2.051 177.867 176.000 -0.307 0.000 0.981 272 Q CA 2.089 57.745 55.803 -0.244 0.000 0.856 272 Q CB -0.799 27.813 28.738 -0.210 0.000 0.902 272 Q HN 0.659 nan 8.270 nan 0.000 0.425 273 R N 0.468 120.677 120.500 -0.486 0.000 2.092 273 R HA -0.126 4.214 4.340 0.000 0.000 0.231 273 R C 2.621 178.759 176.300 -0.270 0.000 1.119 273 R CA 2.109 57.906 56.100 -0.505 0.000 0.970 273 R CB -0.318 29.468 30.300 -0.858 0.000 0.864 273 R HN 0.628 nan 8.270 nan 0.000 0.440 274 S N 0.345 115.925 115.700 -0.200 0.000 2.402 274 S HA -0.095 4.375 4.470 0.000 0.000 0.229 274 S C 2.038 176.625 174.600 -0.021 0.000 1.021 274 S CA 1.095 59.281 58.200 -0.023 0.000 0.974 274 S CB -0.407 62.905 63.200 0.186 0.000 0.800 274 S HN 0.403 nan 8.310 nan 0.000 0.484 275 I N 2.226 122.765 120.570 -0.052 0.000 2.202 275 I HA -0.029 4.141 4.170 0.000 0.000 0.242 275 I C 2.967 179.074 176.117 -0.017 0.000 1.091 275 I CA 1.195 62.482 61.300 -0.022 0.000 1.368 275 I CB -1.095 36.889 38.000 -0.026 0.000 1.058 275 I HN 0.481 nan 8.210 nan 0.000 0.410 276 G N 0.663 109.427 108.800 -0.060 0.000 2.422 276 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 276 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 276 G C 1.652 176.524 174.900 -0.047 0.000 1.146 276 G CA 0.630 45.697 45.100 -0.055 0.000 0.769 276 G HN 0.162 nan 8.290 nan 0.000 0.547 277 K N 1.057 121.424 120.400 -0.054 0.000 2.504 277 K HA 0.036 4.356 4.320 0.000 0.000 0.195 277 K C 2.431 179.019 176.600 -0.021 0.000 1.036 277 K CA 1.058 57.322 56.287 -0.039 0.000 0.984 277 K CB -0.007 32.472 32.500 -0.035 0.000 0.788 277 K HN 0.415 nan 8.250 nan 0.000 0.488 278 S N -1.671 114.029 115.700 -0.001 0.000 2.505 278 S HA 0.239 4.710 4.470 0.000 0.000 0.216 278 S C 0.517 175.136 174.600 0.031 0.000 1.018 278 S CA -0.599 57.619 58.200 0.029 0.000 0.911 278 S CB 0.126 63.369 63.200 0.072 0.000 0.818 278 S HN 0.021 nan 8.310 nan 0.000 0.497 282 E N 1.021 121.055 120.200 -0.276 0.000 2.218 282 E HA 0.531 4.881 4.350 0.000 0.000 0.263 282 E C -1.867 174.490 176.600 -0.406 0.000 0.879 282 E CA -0.329 55.930 56.400 -0.236 0.000 0.762 282 E CB 1.720 31.295 29.700 -0.209 0.000 1.166 282 E HN 0.575 nan 8.360 nan 0.000 0.415 283 Y N 1.142 121.347 120.300 -0.159 0.000 2.331 283 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 283 Y C 0.231 176.008 175.900 -0.205 0.000 0.992 283 Y CA -0.597 57.409 58.100 -0.158 0.000 1.121 283 Y CB 1.949 40.311 38.460 -0.164 0.000 1.184 283 Y HN 0.286 nan 8.280 nan 0.000 0.469 284 T N 4.773 119.293 114.554 -0.057 0.000 2.744 284 T HA 0.520 4.870 4.350 0.000 0.000 0.291 284 T C -0.238 174.445 174.700 -0.028 0.000 0.957 284 T CA -0.618 61.439 62.100 -0.073 0.000 1.002 284 T CB 0.147 68.979 68.868 -0.059 0.000 0.919 284 T HN 0.503 nan 8.240 nan 0.000 0.468 285 V N 1.121 121.001 119.914 -0.056 0.000 3.046 285 V HA 0.747 4.867 4.120 0.000 0.000 0.316 285 V C 0.037 176.189 176.094 0.097 0.000 1.104 285 V CA -0.963 61.355 62.300 0.030 0.000 1.006 285 V CB 1.827 33.673 31.823 0.039 0.000 1.058 285 V HN 0.685 nan 8.190 nan 0.000 0.440 286 T N 2.558 117.200 114.554 0.147 0.000 2.794 286 T HA 0.656 5.006 4.350 0.000 0.000 0.296 286 T C 0.323 175.168 174.700 0.243 0.000 0.949 286 T CA 1.044 63.245 62.100 0.168 0.000 1.101 286 T CB 0.163 69.111 68.868 0.133 0.000 0.905 286 T HN 2.072 nan 8.240 nan 0.000 0.516 287 G N 2.468 111.437 108.800 0.282 0.000 2.690 287 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 287 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 287 G C -0.057 175.199 174.900 0.593 0.000 1.277 287 G CA -0.776 44.511 45.100 0.313 0.000 0.799 287 G HN 0.678 nan 8.290 nan 0.000 0.613 288 W N 0.772 122.193 121.300 0.201 0.000 2.737 288 W HA 0.237 4.897 4.660 0.000 0.000 0.262 288 W C 1.830 178.575 176.519 0.377 0.000 1.282 288 W CA 0.087 57.675 57.345 0.405 0.000 1.386 288 W CB -0.030 29.516 29.460 0.144 0.000 1.099 288 W HN 0.477 nan 8.180 nan 0.000 0.621 289 R N 0.537 121.234 120.500 0.327 0.000 2.540 289 R HA 0.409 4.749 4.340 0.000 0.000 0.287 289 R C -0.360 175.915 176.300 -0.042 0.000 0.980 289 R CA -0.903 55.244 56.100 0.080 0.000 0.966 289 R CB 1.497 31.801 30.300 0.007 0.000 1.106 289 R HN -0.223 nan 8.270 nan 0.000 0.480 290 I N 4.513 124.882 120.570 -0.336 0.000 2.436 290 I HA 0.076 4.246 4.170 0.000 0.000 0.289 290 I C -1.475 174.545 176.117 -0.161 0.000 1.083 290 I CA -1.800 59.242 61.300 -0.430 0.000 1.372 290 I CB 1.108 38.670 38.000 -0.730 0.000 1.408 290 I HN 0.334 nan 8.210 nan 0.000 0.516 291 P HA -0.182 nan 4.420 nan 0.000 0.218 291 P C 1.112 178.394 177.300 -0.029 0.000 1.148 291 P CA 1.203 64.299 63.100 -0.006 0.000 0.822 291 P CB 0.188 31.911 31.700 0.038 0.000 0.784 292 Q N -1.351 118.415 119.800 -0.056 0.000 2.230 292 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 292 Q C 1.834 177.797 176.000 -0.060 0.000 0.963 292 Q CA 1.906 57.680 55.803 -0.049 0.000 0.866 292 Q CB -0.850 27.859 28.738 -0.048 0.000 0.931 292 Q HN 0.377 nan 8.270 nan 0.000 0.452 293 T N -6.223 108.275 114.554 -0.093 0.000 2.958 293 T HA 0.350 4.700 4.350 0.000 0.000 0.256 293 T C 1.445 176.103 174.700 -0.069 0.000 0.983 293 T CA 0.295 62.345 62.100 -0.084 0.000 0.924 293 T CB 0.600 69.401 68.868 -0.111 0.000 1.136 293 T HN 0.278 nan 8.240 nan 0.000 0.506 294 G N 1.870 110.627 108.800 -0.072 0.000 2.166 294 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 294 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 294 G C -0.073 174.798 174.900 -0.049 0.000 0.986 294 G CA 0.536 45.611 45.100 -0.041 0.000 0.683 294 G HN 0.697 nan 8.290 nan 0.000 0.527 295 K N -0.319 120.026 120.400 -0.092 0.000 2.098 295 K HA 0.627 4.947 4.320 0.000 0.000 0.258 295 K C 0.954 177.493 176.600 -0.102 0.000 0.973 295 K CA -0.923 55.316 56.287 -0.080 0.000 0.898 295 K CB 1.283 33.733 32.500 -0.084 0.000 1.057 295 K HN 0.146 nan 8.250 nan 0.000 0.447 296 L N 2.004 123.217 121.223 -0.017 0.000 2.485 296 L HA 0.009 4.349 4.340 0.000 0.000 0.275 296 L C 0.022 176.957 176.870 0.108 0.000 1.207 296 L CA -0.163 54.727 54.840 0.082 0.000 0.855 296 L CB 0.105 42.212 42.059 0.079 0.000 1.114 296 L HN 0.487 nan 8.230 nan 0.000 0.485 297 W N 2.934 124.385 121.300 0.250 0.000 2.293 297 W HA -0.002 4.658 4.660 0.000 0.000 0.342 297 W C 0.617 177.232 176.519 0.160 0.000 1.274 297 W CA 0.341 57.775 57.345 0.149 0.000 1.290 297 W CB 0.036 29.520 29.460 0.039 0.000 1.176 297 W HN 0.424 nan 8.180 nan 0.000 0.570 298 N N 3.250 122.137 118.700 0.311 0.000 2.249 298 N HA 0.366 5.106 4.740 0.000 0.000 0.296 298 N C -0.747 174.849 175.510 0.143 0.000 1.051 298 N CA -0.909 52.256 53.050 0.192 0.000 0.815 298 N CB 1.099 39.658 38.487 0.119 0.000 1.487 298 N HN 0.393 nan 8.380 nan 0.000 0.475 299 I N 0.196 120.822 120.570 0.095 0.000 2.882 299 I HA 0.326 4.496 4.170 0.000 0.000 0.286 299 I C 0.524 176.673 176.117 0.054 0.000 1.139 299 I CA -0.355 60.977 61.300 0.054 0.000 1.379 299 I CB 0.318 38.334 38.000 0.028 0.000 1.410 299 I HN 0.700 nan 8.210 nan 0.000 0.594 300 N N 1.705 120.429 118.700 0.041 0.000 2.758 300 N HA -0.168 4.572 4.740 0.000 0.000 0.248 300 N C -0.635 174.903 175.510 0.045 0.000 1.076 300 N CA 1.200 54.273 53.050 0.038 0.000 0.696 300 N CB -1.165 37.343 38.487 0.035 0.000 0.979 300 N HN 1.159 nan 8.380 nan 0.000 0.550 301 T N -2.445 112.143 114.554 0.057 0.000 2.916 301 T HA 0.702 5.052 4.350 0.000 0.000 0.292 301 T C 0.307 175.043 174.700 0.060 0.000 1.055 301 T CA -1.052 61.083 62.100 0.059 0.000 1.009 301 T CB 1.815 70.725 68.868 0.071 0.000 1.118 301 T HN 0.136 nan 8.240 nan 0.000 0.497 302 L N 1.664 122.916 121.223 0.048 0.000 2.312 302 L HA 0.761 5.101 4.340 0.000 0.000 0.281 302 L C -0.457 176.444 176.870 0.051 0.000 1.070 302 L CA -1.133 53.732 54.840 0.041 0.000 0.805 302 L CB 1.660 43.734 42.059 0.026 0.000 1.174 302 L HN 0.549 nan 8.230 nan 0.000 0.434 303 V N 5.257 125.198 119.914 0.046 0.000 2.567 303 V HA 0.449 4.569 4.120 0.000 0.000 0.298 303 V C -2.404 173.694 176.094 0.006 0.000 1.047 303 V CA -1.882 60.449 62.300 0.051 0.000 0.880 303 V CB 2.585 34.471 31.823 0.105 0.000 1.009 303 V HN 0.500 nan 8.190 nan 0.000 0.429 304 P HA 0.183 nan 4.420 nan 0.000 0.265 304 P C -1.025 176.237 177.300 -0.062 0.000 1.193 304 P CA 0.250 63.338 63.100 -0.021 0.000 0.765 304 P CB 0.729 32.422 31.700 -0.012 0.000 0.823 305 V N 5.789 125.654 119.914 -0.081 0.000 2.409 305 V HA 0.385 4.505 4.120 0.000 0.000 0.291 305 V C 0.174 176.219 176.094 -0.082 0.000 1.020 305 V CA -0.314 61.893 62.300 -0.155 0.000 0.848 305 V CB 1.274 32.975 31.823 -0.203 0.000 0.990 305 V HN 0.362 nan 8.190 nan 0.000 0.430 306 I N 4.401 124.926 120.570 -0.076 0.000 2.437 306 I HA 0.529 4.699 4.170 0.000 0.000 0.279 306 I C -0.952 175.166 176.117 0.003 0.000 1.028 306 I CA -0.041 61.244 61.300 -0.025 0.000 1.142 306 I CB 1.493 39.483 38.000 -0.017 0.000 1.266 306 I HN 0.496 nan 8.210 nan 0.000 0.461 307 D N 5.532 125.952 120.400 0.033 0.000 2.319 307 D HA 0.059 4.699 4.640 0.000 0.000 0.237 307 D C 0.755 177.089 176.300 0.056 0.000 1.353 307 D CA -0.348 53.702 54.000 0.083 0.000 0.992 307 D CB 1.199 42.119 40.800 0.201 0.000 1.368 307 D HN 0.707 nan 8.370 nan 0.000 0.564 308 E N 2.756 122.977 120.200 0.035 0.000 2.204 308 E HA -0.023 4.327 4.350 0.000 0.000 0.194 308 E C 0.868 177.475 176.600 0.010 0.000 0.989 308 E CA 0.382 56.789 56.400 0.013 0.000 0.824 308 E CB 0.365 30.070 29.700 0.008 0.000 0.756 308 E HN 0.434 nan 8.360 nan 0.000 0.477 312 L N 0.811 122.015 121.223 -0.032 0.000 2.362 312 L HA 0.653 4.993 4.340 0.000 0.000 0.275 312 L C -1.152 175.715 176.870 -0.006 0.000 0.998 312 L CA -0.806 54.027 54.840 -0.011 0.000 0.820 312 L CB 2.474 44.563 42.059 0.051 0.000 1.270 312 L HN 0.067 nan 8.230 nan 0.000 0.415 313 D N 3.410 123.802 120.400 -0.013 0.000 2.846 313 D HA 0.232 4.872 4.640 0.000 0.000 0.279 313 D C -1.001 175.293 176.300 -0.010 0.000 1.222 313 D CA -0.045 53.948 54.000 -0.012 0.000 0.769 313 D CB 0.710 41.504 40.800 -0.011 0.000 1.299 313 D HN 0.709 nan 8.370 nan 0.000 0.537 314 E N -0.446 119.748 120.200 -0.010 0.000 2.401 314 E HA 0.377 4.727 4.350 0.000 0.000 0.280 314 E C -0.745 175.851 176.600 -0.006 0.000 1.039 314 E CA -0.910 55.487 56.400 -0.005 0.000 0.814 314 E CB 1.510 31.210 29.700 -0.000 0.000 1.275 314 E HN -0.021 nan 8.360 nan 0.000 0.448 318 I N 5.015 125.604 120.570 0.031 0.000 2.483 318 I HA 0.209 4.379 4.170 0.000 0.000 0.291 318 I C 1.283 177.402 176.117 0.003 0.000 1.112 318 I CA 0.658 61.968 61.300 0.016 0.000 1.350 318 I CB 1.276 39.306 38.000 0.050 0.000 1.419 318 I HN 0.862 nan 8.210 nan 0.000 0.523 319 A N 4.395 127.205 122.820 -0.017 0.000 2.044 319 A HA 0.183 4.503 4.320 0.000 0.000 0.213 319 A C 0.953 178.512 177.584 -0.041 0.000 1.169 319 A CA 0.424 52.448 52.037 -0.022 0.000 0.724 319 A CB 0.319 19.305 19.000 -0.024 0.000 0.840 319 A HN 0.593 nan 8.150 nan 0.000 0.463 320 S N -1.469 114.188 115.700 -0.072 0.000 2.543 320 S HA 0.628 5.098 4.470 0.000 0.000 0.274 320 S C -1.773 172.717 174.600 -0.183 0.000 1.149 320 S CA -0.495 57.640 58.200 -0.108 0.000 0.866 320 S CB 0.815 63.954 63.200 -0.103 0.000 1.111 320 S HN 0.256 nan 8.310 nan 0.000 0.457 321 I N 3.312 123.731 120.570 -0.252 0.000 2.533 321 I HA 0.468 4.638 4.170 0.000 0.000 0.290 321 I C -1.213 174.615 176.117 -0.482 0.000 1.056 321 I CA -0.803 60.218 61.300 -0.466 0.000 1.057 321 I CB 1.953 39.537 38.000 -0.694 0.000 1.240 321 I HN 0.441 nan 8.210 nan 0.000 0.423 322 L N 7.206 128.145 121.223 -0.473 0.000 2.264 322 L HA 0.518 4.858 4.340 0.000 0.000 0.287 322 L C -1.180 175.384 176.870 -0.511 0.000 1.039 322 L CA 0.114 54.731 54.840 -0.370 0.000 0.829 322 L CB 0.152 42.079 42.059 -0.220 0.000 1.211 322 L HN 0.263 nan 8.230 nan 0.000 0.427 323 F N 3.882 123.551 119.950 -0.467 0.000 2.420 323 F HA 0.532 5.059 4.527 0.000 0.000 0.352 323 F C 0.852 176.410 175.800 -0.404 0.000 1.108 323 F CA 0.077 57.550 58.000 -0.880 0.000 1.162 323 F CB 1.275 39.226 39.000 -1.750 0.000 1.118 323 F HN 0.625 nan 8.300 nan 0.000 0.510 324 S N 2.284 118.125 115.700 0.235 0.000 2.595 324 S HA 0.682 5.152 4.470 0.000 0.000 0.281 324 S C -1.224 173.754 174.600 0.630 0.000 1.117 324 S CA -0.922 57.524 58.200 0.410 0.000 0.873 324 S CB 2.420 65.731 63.200 0.185 0.000 1.108 324 S HN 0.687 nan 8.310 nan 0.000 0.477 325 E N 0.689 121.132 120.200 0.405 0.000 2.291 325 E HA 0.460 4.810 4.350 0.000 0.000 0.276 325 E C -1.798 174.897 176.600 0.159 0.000 0.896 325 E CA -0.479 56.063 56.400 0.237 0.000 0.774 325 E CB 1.371 31.142 29.700 0.119 0.000 1.227 325 E HN 0.812 nan 8.360 nan 0.000 0.413 326 D N 1.491 121.958 120.400 0.113 0.000 2.712 326 D HA 0.208 4.848 4.640 0.000 0.000 0.252 326 D C 0.361 176.692 176.300 0.052 0.000 1.123 326 D CA -0.459 53.589 54.000 0.079 0.000 1.109 326 D CB 0.280 41.119 40.800 0.066 0.000 1.313 326 D HN 0.376 nan 8.370 nan 0.000 0.629 327 D N -1.234 119.185 120.400 0.032 0.000 2.340 327 D HA 0.179 4.819 4.640 0.000 0.000 0.220 327 D C 1.582 177.892 176.300 0.016 0.000 1.039 327 D CA 0.383 54.392 54.000 0.015 0.000 0.866 327 D CB -0.276 40.522 40.800 -0.004 0.000 0.913 327 D HN 0.392 nan 8.370 nan 0.000 0.523 328 A N 0.163 122.998 122.820 0.025 0.000 1.968 328 A HA 0.496 4.816 4.320 0.000 0.000 0.217 328 A C 1.446 179.052 177.584 0.037 0.000 1.169 328 A CA 1.046 53.100 52.037 0.028 0.000 0.638 328 A CB -0.401 18.617 19.000 0.031 0.000 0.812 328 A HN 0.584 nan 8.150 nan 0.000 0.446 329 G N -1.819 107.008 108.800 0.045 0.000 2.325 329 G HA2 0.266 4.226 3.960 0.000 0.000 0.285 329 G HA3 0.266 4.226 3.960 0.000 0.000 0.285 329 G C -1.054 173.892 174.900 0.075 0.000 1.303 329 G CA -0.851 44.278 45.100 0.048 0.000 0.970 329 G HN 0.360 nan 8.290 nan 0.000 0.490 330 R N -0.345 120.197 120.500 0.071 0.000 2.312 330 R HA 0.708 5.048 4.340 0.000 0.000 0.311 330 R C -0.220 176.248 176.300 0.279 0.000 1.004 330 R CA -0.395 55.791 56.100 0.142 0.000 0.902 330 R CB 0.982 31.203 30.300 -0.131 0.000 1.073 330 R HN 0.432 nan 8.270 nan 0.000 0.457 331 L N 1.338 122.804 121.223 0.405 0.000 2.333 331 L HA 0.808 5.148 4.340 0.000 0.000 0.263 331 L C -0.555 176.463 176.870 0.247 0.000 1.014 331 L CA -1.184 53.818 54.840 0.270 0.000 0.820 331 L CB 2.191 44.330 42.059 0.133 0.000 1.352 331 L HN 0.622 nan 8.230 nan 0.000 0.421 332 A N 1.308 124.151 122.820 0.037 0.000 2.371 332 A HA 0.790 5.110 4.320 0.000 0.000 0.311 332 A C -1.145 176.239 177.584 -0.333 0.000 1.068 332 A CA -0.494 51.382 52.037 -0.268 0.000 0.744 332 A CB 1.799 20.576 19.000 -0.372 0.000 1.239 332 A HN 0.346 nan 8.150 nan 0.000 0.435 333 V N 3.644 123.330 119.914 -0.381 0.000 2.357 333 V HA 0.367 4.487 4.120 0.000 0.000 0.284 333 V C -0.543 175.332 176.094 -0.365 0.000 1.018 333 V CA -0.068 62.051 62.300 -0.302 0.000 0.841 333 V CB 1.014 32.708 31.823 -0.215 0.000 0.991 333 V HN 0.709 nan 8.190 nan 0.000 0.437 334 I N 3.744 124.111 120.570 -0.338 0.000 2.328 334 I HA 0.326 4.496 4.170 0.000 0.000 0.287 334 I C 0.427 176.457 176.117 -0.145 0.000 1.012 334 I CA 0.142 61.249 61.300 -0.322 0.000 1.195 334 I CB 1.501 39.204 38.000 -0.496 0.000 1.350 334 I HN 0.473 nan 8.210 nan 0.000 0.464 335 S N 6.009 121.627 115.700 -0.138 0.000 2.465 335 S HA 0.447 4.917 4.470 0.000 0.000 0.279 335 S C -0.021 174.560 174.600 -0.032 0.000 1.201 335 S CA -0.707 57.447 58.200 -0.078 0.000 1.053 335 S CB 0.990 64.132 63.200 -0.096 0.000 0.953 335 S HN 0.465 nan 8.310 nan 0.000 0.488 336 V N 2.022 121.952 119.914 0.027 0.000 2.715 336 V HA 0.969 5.089 4.120 0.000 0.000 0.310 336 V C -0.173 175.951 176.094 0.050 0.000 1.054 336 V CA -0.900 61.427 62.300 0.045 0.000 0.928 336 V CB 1.378 33.247 31.823 0.076 0.000 1.007 336 V HN 0.661 nan 8.190 nan 0.000 0.437 337 V N 1.158 121.095 119.914 0.038 0.000 3.078 337 V HA 0.674 4.794 4.120 0.000 0.000 0.311 337 V C -0.016 176.101 176.094 0.038 0.000 1.138 337 V CA -1.343 60.979 62.300 0.037 0.000 1.007 337 V CB 1.873 33.702 31.823 0.010 0.000 1.045 337 V HN 1.020 nan 8.190 nan 0.000 0.432 338 R N 2.561 123.085 120.500 0.040 0.000 2.537 338 R HA 0.163 4.503 4.340 0.000 0.000 0.281 338 R C -1.698 174.612 176.300 0.016 0.000 0.988 338 R CA -0.563 55.554 56.100 0.029 0.000 1.077 338 R CB 0.523 30.839 30.300 0.026 0.000 0.932 338 R HN 0.617 nan 8.270 nan 0.000 0.409 339 P HA -0.192 nan 4.420 nan 0.000 0.218 339 P C 0.209 177.514 177.300 0.008 0.000 1.146 339 P CA 1.305 64.413 63.100 0.013 0.000 0.813 339 P CB 0.168 31.876 31.700 0.013 0.000 0.778 340 D N -1.526 118.877 120.400 0.004 0.000 2.350 340 D HA 0.123 4.763 4.640 0.000 0.000 0.213 340 D C 0.895 177.187 176.300 -0.014 0.000 1.031 340 D CA -0.095 53.903 54.000 -0.002 0.000 0.861 340 D CB -0.978 39.821 40.800 -0.002 0.000 0.926 340 D HN 0.058 nan 8.370 nan 0.000 0.520 343 D N 0.000 120.399 120.400 -0.001 0.000 6.856 343 D HA 0.000 4.640 4.640 0.000 0.000 0.175 343 D CA 0.000 54.012 54.000 0.020 0.000 0.868 343 D CB 0.000 40.807 40.800 0.011 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683