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 2ba0_1_C DATA FIRST_RESID 2 DATA SEQUENCE RKIVLPGDLL STNPRAAGYG TYVEGGKVYA KIIGLFDQTE THVRVIPLKG DATA SEQUENCE RYTPSVGDVV IGIIREVAAN GWAVDIYSPY QAFLPVSENP EMKPNKKPNE DATA SEQUENCE VLDIGDAIIA KVLNIDPKMK VTLTMKDRIC RPIRFGRIVA INPARVPRVI DATA SEQUENCE GKKGSMIKLL KSELDVQIVV GQNGLIWVNG DRRKVSIAEE AIYLIEQEAH DATA SEQUENCE TEGLTDRVAE FIKRRKAD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.343 176.300 0.072 0.000 0.893 2 R CA 0.000 56.125 56.100 0.042 0.000 0.921 2 R CB 0.000 30.309 30.300 0.016 0.000 0.687 3 K N 2.304 122.772 120.400 0.114 0.000 2.127 3 K HA 0.486 4.806 4.320 -0.000 0.000 0.240 3 K C 0.209 176.882 176.600 0.121 0.000 1.024 3 K CA -0.551 55.799 56.287 0.106 0.000 0.918 3 K CB 0.933 33.495 32.500 0.104 0.000 1.108 3 K HN 0.310 nan 8.250 nan 0.000 0.485 4 I N 1.950 122.572 120.570 0.087 0.000 2.353 4 I HA 0.144 4.314 4.170 -0.000 0.000 0.293 4 I C -0.191 175.966 176.117 0.067 0.000 0.992 4 I CA -0.845 60.505 61.300 0.082 0.000 1.268 4 I CB 1.374 39.409 38.000 0.060 0.000 1.387 4 I HN 0.295 nan 8.210 nan 0.000 0.478 5 V N 5.173 125.130 119.914 0.071 0.000 2.815 5 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 5 V C -0.473 175.643 176.094 0.036 0.000 1.064 5 V CA -0.865 61.450 62.300 0.025 0.000 0.952 5 V CB 1.908 33.720 31.823 -0.018 0.000 1.020 5 V HN 0.513 nan 8.190 nan 0.000 0.439 6 L N 2.652 123.888 121.223 0.023 0.000 2.330 6 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 6 L C -2.363 174.536 176.870 0.049 0.000 1.013 6 L CA -2.185 52.677 54.840 0.037 0.000 0.816 6 L CB 2.508 44.585 42.059 0.030 0.000 1.287 6 L HN 0.443 nan 8.230 nan 0.000 0.435 7 P HA -0.002 nan 4.420 nan 0.000 0.261 7 P C 0.643 178.002 177.300 0.098 0.000 1.183 7 P CA 0.874 64.028 63.100 0.092 0.000 0.761 7 P CB 0.827 32.573 31.700 0.077 0.000 0.785 8 G N 2.221 111.107 108.800 0.145 0.000 2.201 8 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.212 8 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.212 8 G C -0.227 174.782 174.900 0.182 0.000 0.994 8 G CA -0.372 44.811 45.100 0.139 0.000 0.644 8 G HN 0.505 nan 8.290 nan 0.000 0.508 9 D N 0.582 121.044 120.400 0.102 0.000 2.350 9 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 9 D C 0.497 176.757 176.300 -0.067 0.000 1.119 9 D CA -0.359 53.652 54.000 0.017 0.000 0.886 9 D CB 1.596 42.362 40.800 -0.056 0.000 1.195 9 D HN 0.220 nan 8.370 nan 0.000 0.437 10 L N 3.149 124.276 121.223 -0.159 0.000 2.410 10 L HA 0.106 4.446 4.340 -0.000 0.000 0.273 10 L C 0.376 177.010 176.870 -0.392 0.000 1.144 10 L CA 0.468 55.073 54.840 -0.390 0.000 0.863 10 L CB 0.281 42.145 42.059 -0.325 0.000 1.140 10 L HN 0.454 nan 8.230 nan 0.000 0.463 11 L N 2.601 123.571 121.223 -0.422 0.000 2.547 11 L HA 0.360 4.700 4.340 -0.000 0.000 0.218 11 L C 0.652 177.408 176.870 -0.191 0.000 1.048 11 L CA 0.238 54.839 54.840 -0.399 0.000 0.859 11 L CB 0.157 42.049 42.059 -0.279 0.000 1.128 11 L HN 0.696 nan 8.230 nan 0.000 0.483 12 S N -1.778 113.802 115.700 -0.199 0.000 2.565 12 S HA 0.325 4.795 4.470 -0.000 0.000 0.269 12 S C 0.152 174.660 174.600 -0.154 0.000 1.153 12 S CA -0.375 57.759 58.200 -0.110 0.000 0.835 12 S CB 1.828 65.017 63.200 -0.020 0.000 1.122 12 S HN 0.031 nan 8.310 nan 0.000 0.462 13 T N 1.844 116.341 114.554 -0.096 0.000 3.057 13 T HA 0.193 4.543 4.350 -0.000 0.000 0.254 13 T C 0.649 175.319 174.700 -0.050 0.000 1.094 13 T CA 0.141 62.190 62.100 -0.085 0.000 1.088 13 T CB -0.322 68.511 68.868 -0.058 0.000 0.934 13 T HN 0.590 nan 8.240 nan 0.000 0.497 14 N N 2.602 121.283 118.700 -0.031 0.000 2.439 14 N HA 0.098 4.838 4.740 -0.000 0.000 0.249 14 N C -2.093 173.417 175.510 -0.001 0.000 1.003 14 N CA -1.791 51.254 53.050 -0.009 0.000 0.942 14 N CB 1.889 40.378 38.487 0.003 0.000 1.115 14 N HN 0.024 nan 8.380 nan 0.000 0.505 15 P HA -0.036 nan 4.420 nan 0.000 0.237 15 P C 0.852 178.176 177.300 0.039 0.000 1.178 15 P CA 0.355 63.466 63.100 0.019 0.000 0.766 15 P CB 0.288 32.002 31.700 0.024 0.000 0.876 16 R N -0.005 120.518 120.500 0.039 0.000 2.323 16 R HA 0.190 4.530 4.340 -0.000 0.000 0.198 16 R C 1.524 177.872 176.300 0.080 0.000 0.988 16 R CA 0.553 56.685 56.100 0.052 0.000 1.041 16 R CB -0.465 29.857 30.300 0.036 0.000 0.926 16 R HN 0.132 nan 8.270 nan 0.000 0.476 17 A N -0.312 122.557 122.820 0.082 0.000 2.382 17 A HA 0.367 4.687 4.320 -0.000 0.000 0.228 17 A C 0.758 178.435 177.584 0.155 0.000 1.217 17 A CA 0.085 52.197 52.037 0.125 0.000 0.923 17 A CB 0.329 19.380 19.000 0.085 0.000 0.979 17 A HN 0.150 nan 8.150 nan 0.000 0.515 18 A N 0.731 123.611 122.820 0.101 0.000 2.537 18 A HA 0.475 4.795 4.320 -0.000 0.000 0.260 18 A C 0.886 178.503 177.584 0.055 0.000 1.082 18 A CA 0.702 52.784 52.037 0.075 0.000 0.765 18 A CB -0.558 18.473 19.000 0.052 0.000 1.019 18 A HN 0.790 nan 8.150 nan 0.000 0.507 19 G N 0.674 109.503 108.800 0.049 0.000 2.971 19 G HA2 0.461 4.421 3.960 -0.000 0.000 0.235 19 G HA3 0.461 4.421 3.960 -0.000 0.000 0.235 19 G C -0.377 174.544 174.900 0.036 0.000 1.351 19 G CA -0.817 44.252 45.100 -0.051 0.000 1.039 19 G HN 0.730 nan 8.290 nan 0.000 0.563 20 Y N 0.476 120.737 120.300 -0.065 0.000 2.810 20 Y HA 0.276 4.826 4.550 0.000 0.000 0.332 20 Y C 1.418 177.343 175.900 0.041 0.000 1.243 20 Y CA 1.716 59.810 58.100 -0.008 0.000 1.537 20 Y CB 0.480 38.935 38.460 -0.008 0.000 1.265 20 Y HN 1.251 nan 8.280 nan 0.000 0.572 21 G N 3.193 111.732 108.800 -0.435 0.000 2.143 21 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 21 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 21 G C 0.002 174.903 174.900 0.000 0.000 0.991 21 G CA 0.476 45.450 45.100 -0.209 0.000 0.689 21 G HN 1.185 nan 8.290 nan 0.000 0.522 22 T N -2.397 112.172 114.554 0.024 0.000 2.831 22 T HA 0.838 5.188 4.350 -0.000 0.000 0.287 22 T C -0.618 174.189 174.700 0.179 0.000 1.070 22 T CA -0.322 61.834 62.100 0.094 0.000 1.010 22 T CB 2.747 71.649 68.868 0.057 0.000 1.264 22 T HN 1.697 nan 8.240 nan 0.000 0.532 23 Y N -1.802 118.533 120.300 0.059 0.000 2.592 23 Y HA 0.703 5.253 4.550 -0.000 0.000 0.334 23 Y C -1.986 173.983 175.900 0.115 0.000 1.136 23 Y CA -1.611 56.522 58.100 0.056 0.000 1.042 23 Y CB 0.738 39.215 38.460 0.027 0.000 1.325 23 Y HN 0.558 nan 8.280 nan 0.000 0.457 24 V N 2.828 122.874 119.914 0.220 0.000 2.427 24 V HA 0.666 4.786 4.120 -0.000 0.000 0.286 24 V C -0.726 175.505 176.094 0.228 0.000 1.034 24 V CA -0.303 62.082 62.300 0.142 0.000 0.893 24 V CB 1.167 33.050 31.823 0.100 0.000 0.982 24 V HN 0.783 nan 8.190 nan 0.000 0.452 25 E N 3.040 123.359 120.200 0.198 0.000 2.321 25 E HA 0.560 4.910 4.350 -0.000 0.000 0.281 25 E C 0.309 177.009 176.600 0.167 0.000 0.910 25 E CA 0.218 56.730 56.400 0.186 0.000 0.770 25 E CB 1.552 31.373 29.700 0.201 0.000 1.225 25 E HN 0.967 nan 8.360 nan 0.000 0.417 26 G N 2.778 111.643 108.800 0.108 0.000 2.258 26 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.274 26 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.274 26 G C 0.982 175.932 174.900 0.082 0.000 1.021 26 G CA 0.935 46.089 45.100 0.089 0.000 0.798 26 G HN 1.821 nan 8.290 nan 0.000 0.507 27 G N -1.736 107.109 108.800 0.075 0.000 2.176 27 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 27 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 27 G C 0.150 175.065 174.900 0.025 0.000 1.024 27 G CA 1.303 46.431 45.100 0.046 0.000 0.755 27 G HN 1.077 nan 8.290 nan 0.000 0.507 28 K N -1.387 119.038 120.400 0.042 0.000 2.466 28 K HA 0.723 5.043 4.320 -0.000 0.000 0.260 28 K C -0.686 175.831 176.600 -0.137 0.000 1.011 28 K CA -1.020 55.217 56.287 -0.084 0.000 0.871 28 K CB 2.790 35.197 32.500 -0.155 0.000 1.404 28 K HN 0.050 nan 8.250 nan 0.000 0.450 29 V N 2.271 121.980 119.914 -0.340 0.000 2.448 29 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 29 V C -1.376 174.389 176.094 -0.549 0.000 1.025 29 V CA -0.703 61.423 62.300 -0.290 0.000 0.859 29 V CB 0.608 32.343 31.823 -0.146 0.000 0.988 29 V HN 0.570 nan 8.190 nan 0.000 0.431 30 Y N 1.865 121.894 120.300 -0.450 0.000 2.570 30 Y HA 0.777 5.327 4.550 -0.000 0.000 0.345 30 Y C 0.468 176.196 175.900 -0.287 0.000 1.014 30 Y CA -0.930 56.913 58.100 -0.428 0.000 1.063 30 Y CB 1.786 39.879 38.460 -0.611 0.000 1.272 30 Y HN 0.693 nan 8.280 nan 0.000 0.477 31 A N 1.678 124.517 122.820 0.031 0.000 2.340 31 A HA 0.452 4.772 4.320 -0.000 0.000 0.268 31 A C 0.604 178.297 177.584 0.182 0.000 1.100 31 A CA -0.540 51.546 52.037 0.081 0.000 0.803 31 A CB 0.407 19.435 19.000 0.046 0.000 1.043 31 A HN 0.942 nan 8.150 nan 0.000 0.488 32 K N 1.487 121.999 120.400 0.186 0.000 2.402 32 K HA 0.323 4.643 4.320 -0.000 0.000 0.203 32 K C 0.084 176.736 176.600 0.087 0.000 1.077 32 K CA 0.246 56.646 56.287 0.187 0.000 1.051 32 K CB -0.126 32.489 32.500 0.191 0.000 0.907 32 K HN 0.744 nan 8.250 nan 0.000 0.554 33 I N -1.876 118.740 120.570 0.076 0.000 3.074 33 I HA 0.481 4.651 4.170 -0.000 0.000 0.310 33 I C -0.560 175.601 176.117 0.073 0.000 1.153 33 I CA -1.613 59.724 61.300 0.062 0.000 0.993 33 I CB 1.866 39.899 38.000 0.055 0.000 1.237 33 I HN -0.121 nan 8.210 nan 0.000 0.443 34 I N 2.400 123.009 120.570 0.065 0.000 2.634 34 I HA 0.645 4.815 4.170 -0.000 0.000 0.284 34 I C 0.277 176.445 176.117 0.084 0.000 1.124 34 I CA 0.848 62.188 61.300 0.066 0.000 1.417 34 I CB 0.650 38.681 38.000 0.053 0.000 1.396 34 I HN 0.997 nan 8.210 nan 0.000 0.571 35 G N 6.107 114.962 108.800 0.091 0.000 2.313 35 G HA2 0.264 4.224 3.960 -0.000 0.000 0.296 35 G HA3 0.264 4.224 3.960 -0.000 0.000 0.296 35 G C -2.070 172.903 174.900 0.121 0.000 1.356 35 G CA -0.994 44.170 45.100 0.107 0.000 0.833 35 G HN 0.500 nan 8.290 nan 0.000 0.552 36 L N 0.898 122.193 121.223 0.121 0.000 2.313 36 L HA 0.547 4.887 4.340 -0.000 0.000 0.282 36 L C -0.036 176.945 176.870 0.185 0.000 1.092 36 L CA -0.558 54.359 54.840 0.128 0.000 0.831 36 L CB 0.653 42.760 42.059 0.079 0.000 1.159 36 L HN 0.456 nan 8.230 nan 0.000 0.442 37 F N 4.472 124.445 119.950 0.039 0.000 2.466 37 F HA 0.191 4.718 4.527 0.000 0.000 0.363 37 F C 0.168 175.988 175.800 0.033 0.000 1.109 37 F CA -0.736 57.285 58.000 0.037 0.000 1.161 37 F CB 0.094 39.109 39.000 0.025 0.000 1.117 37 F HN 0.465 nan 8.300 nan 0.000 0.539 38 D N 5.252 125.465 120.400 -0.313 0.000 2.373 38 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 38 D C -0.918 175.032 176.300 -0.583 0.000 1.091 38 D CA -0.266 53.514 54.000 -0.368 0.000 0.840 38 D CB 0.848 41.572 40.800 -0.126 0.000 1.060 38 D HN 0.660 nan 8.370 nan 0.000 0.502 39 Q N 2.788 122.182 119.800 -0.676 0.000 2.331 39 Q HA 0.486 4.826 4.340 -0.000 0.000 0.257 39 Q C -0.255 175.614 176.000 -0.219 0.000 0.957 39 Q CA -0.378 55.123 55.803 -0.504 0.000 0.923 39 Q CB 0.876 29.326 28.738 -0.480 0.000 1.212 39 Q HN 0.553 nan 8.270 nan 0.000 0.443 40 T N 0.146 114.625 114.554 -0.126 0.000 2.633 40 T HA 0.512 4.862 4.350 -0.000 0.000 0.262 40 T C -0.381 174.285 174.700 -0.056 0.000 0.920 40 T CA -0.671 61.383 62.100 -0.077 0.000 1.062 40 T CB 1.088 69.924 68.868 -0.054 0.000 1.390 40 T HN 0.422 nan 8.240 nan 0.000 0.549 41 E N -0.319 119.846 120.200 -0.060 0.000 3.846 41 E HA 0.437 4.787 4.350 -0.000 0.000 0.216 41 E C 0.118 176.660 176.600 -0.095 0.000 1.092 41 E CA -0.160 56.206 56.400 -0.058 0.000 1.370 41 E CB 0.208 29.881 29.700 -0.046 0.000 1.227 41 E HN 0.775 nan 8.360 nan 0.000 0.442 42 T N -1.405 113.063 114.554 -0.144 0.000 3.421 42 T HA 0.141 4.491 4.350 -0.000 0.000 0.277 42 T C -0.587 173.829 174.700 -0.474 0.000 0.867 42 T CA -0.028 61.876 62.100 -0.327 0.000 0.957 42 T CB 0.020 68.644 68.868 -0.407 0.000 1.225 42 T HN 0.201 nan 8.240 nan 0.000 0.544 43 H N -0.467 118.611 119.070 0.013 0.000 3.008 43 H HA 0.643 5.199 4.556 -0.000 0.000 0.354 43 H C -1.321 174.025 175.328 0.030 0.000 1.252 43 H CA -0.517 55.550 56.048 0.031 0.000 1.117 43 H CB 1.776 31.564 29.762 0.043 0.000 1.857 43 H HN 0.019 nan 8.280 nan 0.000 0.547 44 V N 3.142 123.187 119.914 0.219 0.000 2.315 44 V HA 0.246 4.366 4.120 -0.000 0.000 0.265 44 V C 0.341 176.569 176.094 0.223 0.000 1.019 44 V CA -0.593 61.829 62.300 0.203 0.000 0.824 44 V CB 0.316 32.277 31.823 0.230 0.000 1.072 44 V HN 0.597 nan 8.190 nan 0.000 0.448 45 R N 2.499 123.108 120.500 0.181 0.000 2.700 45 R HA 0.881 5.221 4.340 -0.000 0.000 0.253 45 R C -1.253 175.193 176.300 0.243 0.000 1.091 45 R CA -0.805 55.412 56.100 0.196 0.000 1.104 45 R CB 1.789 32.187 30.300 0.163 0.000 1.202 45 R HN 0.159 nan 8.270 nan 0.000 0.532 46 V N 2.270 122.340 119.914 0.260 0.000 2.419 46 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 46 V C -0.146 176.099 176.094 0.252 0.000 1.017 46 V CA -0.723 61.731 62.300 0.256 0.000 0.844 46 V CB 1.387 33.345 31.823 0.224 0.000 1.011 46 V HN 0.609 nan 8.190 nan 0.000 0.429 47 I N 8.403 129.072 120.570 0.163 0.000 2.587 47 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 47 I C -1.682 174.517 176.117 0.137 0.000 1.134 47 I CA -1.226 60.139 61.300 0.109 0.000 1.410 47 I CB 0.807 38.835 38.000 0.047 0.000 1.392 47 I HN 0.371 nan 8.210 nan 0.000 0.545 48 P HA 0.079 nan 4.420 nan 0.000 0.272 48 P C 0.062 177.422 177.300 0.101 0.000 1.223 48 P CA -0.027 63.173 63.100 0.167 0.000 0.784 48 P CB 1.460 33.307 31.700 0.245 0.000 0.923 49 L N -0.103 121.173 121.223 0.088 0.000 2.717 49 L HA 0.332 4.672 4.340 -0.000 0.000 0.239 49 L C 1.248 178.152 176.870 0.056 0.000 1.086 49 L CA 0.474 55.352 54.840 0.063 0.000 0.897 49 L CB 0.084 42.177 42.059 0.057 0.000 1.214 49 L HN 0.384 nan 8.230 nan 0.000 0.508 50 K N -0.570 119.867 120.400 0.063 0.000 2.499 50 K HA 0.680 5.000 4.320 -0.000 0.000 0.277 50 K C -0.801 175.833 176.600 0.057 0.000 1.025 50 K CA -0.225 56.093 56.287 0.052 0.000 0.900 50 K CB 2.948 35.472 32.500 0.040 0.000 1.494 50 K HN -0.030 nan 8.250 nan 0.000 0.442 51 G N 0.863 109.690 108.800 0.045 0.000 2.423 51 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.684 51 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.684 51 G C -1.343 173.584 174.900 0.045 0.000 1.309 51 G CA -0.966 44.158 45.100 0.039 0.000 0.950 51 G HN 0.429 nan 8.290 nan 0.000 0.587 52 R N -0.972 119.545 120.500 0.028 0.000 2.577 52 R HA 0.419 4.759 4.340 -0.000 0.000 0.269 52 R C -0.171 176.166 176.300 0.061 0.000 1.084 52 R CA -0.608 55.516 56.100 0.041 0.000 1.163 52 R CB 0.757 31.060 30.300 0.005 0.000 1.100 52 R HN 0.611 nan 8.270 nan 0.000 0.547 53 Y N 1.297 121.569 120.300 -0.046 0.000 2.526 53 Y HA -0.012 4.538 4.550 0.000 0.000 0.330 53 Y C -0.063 175.742 175.900 -0.160 0.000 1.156 53 Y CA 0.063 58.130 58.100 -0.054 0.000 1.419 53 Y CB 0.586 39.039 38.460 -0.011 0.000 1.250 53 Y HN 0.523 nan 8.280 nan 0.000 0.540 54 T N 7.910 122.034 114.554 -0.718 0.000 2.991 54 T HA 0.443 4.793 4.350 -0.000 0.000 0.347 54 T C -2.725 171.491 174.700 -0.807 0.000 1.122 54 T CA -1.944 59.688 62.100 -0.779 0.000 1.062 54 T CB 1.073 69.715 68.868 -0.376 0.000 1.043 54 T HN 0.518 nan 8.240 nan 0.000 0.491 55 P HA 0.296 nan 4.420 nan 0.000 0.272 55 P C -0.476 176.779 177.300 -0.076 0.000 1.243 55 P CA -0.157 62.657 63.100 -0.477 0.000 0.803 55 P CB 0.561 32.183 31.700 -0.130 0.000 0.974 56 S N -1.914 113.807 115.700 0.034 0.000 2.537 56 S HA 0.262 4.732 4.470 -0.000 0.000 0.271 56 S C -0.540 174.104 174.600 0.073 0.000 1.148 56 S CA -1.001 57.237 58.200 0.063 0.000 0.868 56 S CB 0.565 63.799 63.200 0.056 0.000 1.115 56 S HN 0.218 nan 8.310 nan 0.000 0.461 57 V N 2.432 122.384 119.914 0.064 0.000 2.625 57 V HA 0.367 4.487 4.120 -0.000 0.000 0.305 57 V C 1.718 177.845 176.094 0.056 0.000 1.055 57 V CA 2.172 64.508 62.300 0.059 0.000 1.209 57 V CB -0.093 31.759 31.823 0.049 0.000 0.877 57 V HN 1.893 nan 8.190 nan 0.000 0.489 58 G N 3.821 112.655 108.800 0.057 0.000 2.213 58 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 58 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 58 G C -0.054 174.879 174.900 0.056 0.000 0.992 58 G CA -0.022 45.108 45.100 0.049 0.000 0.632 58 G HN 0.665 nan 8.290 nan 0.000 0.511 59 D N 0.601 121.048 120.400 0.079 0.000 2.414 59 D HA 0.416 5.056 4.640 -0.000 0.000 0.242 59 D C 0.500 176.845 176.300 0.074 0.000 1.129 59 D CA 0.141 54.198 54.000 0.096 0.000 0.885 59 D CB 1.822 42.730 40.800 0.180 0.000 1.198 59 D HN 0.135 nan 8.370 nan 0.000 0.437 60 V N 3.128 123.070 119.914 0.046 0.000 2.364 60 V HA 0.232 4.352 4.120 -0.000 0.000 0.272 60 V C 0.350 176.443 176.094 -0.001 0.000 1.036 60 V CA -0.439 61.873 62.300 0.021 0.000 0.880 60 V CB 1.552 33.383 31.823 0.014 0.000 0.991 60 V HN 0.230 nan 8.190 nan 0.000 0.460 61 V N 6.913 126.821 119.914 -0.009 0.000 2.864 61 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 61 V C -0.495 175.552 176.094 -0.079 0.000 1.073 61 V CA -0.681 61.586 62.300 -0.055 0.000 0.956 61 V CB 2.405 34.226 31.823 -0.004 0.000 1.023 61 V HN 0.735 nan 8.190 nan 0.000 0.435 62 I N 4.653 125.154 120.570 -0.116 0.000 2.354 62 I HA 0.585 4.755 4.170 -0.000 0.000 0.286 62 I C 0.603 176.602 176.117 -0.196 0.000 1.007 62 I CA -0.047 61.173 61.300 -0.133 0.000 1.167 62 I CB 1.373 39.315 38.000 -0.097 0.000 1.320 62 I HN 0.760 nan 8.210 nan 0.000 0.458 63 G N 6.802 115.482 108.800 -0.200 0.000 2.820 63 G HA2 0.842 4.802 3.960 -0.000 0.000 0.291 63 G HA3 0.842 4.802 3.960 -0.000 0.000 0.291 63 G C -0.871 173.880 174.900 -0.248 0.000 1.323 63 G CA -0.555 44.394 45.100 -0.252 0.000 1.055 63 G HN 0.435 nan 8.290 nan 0.000 0.520 64 I N 0.299 120.726 120.570 -0.239 0.000 2.619 64 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 64 I C -0.635 175.413 176.117 -0.115 0.000 1.100 64 I CA -0.897 60.301 61.300 -0.169 0.000 1.043 64 I CB 2.353 40.272 38.000 -0.136 0.000 1.239 64 I HN 0.127 nan 8.210 nan 0.000 0.420 65 I N 5.374 125.878 120.570 -0.111 0.000 2.598 65 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 65 I C 1.176 177.291 176.117 -0.003 0.000 1.140 65 I CA 0.729 61.987 61.300 -0.070 0.000 1.420 65 I CB 0.486 38.424 38.000 -0.103 0.000 1.387 65 I HN 0.785 nan 8.210 nan 0.000 0.553 66 R N 4.455 124.976 120.500 0.035 0.000 2.310 66 R HA 0.214 4.554 4.340 -0.000 0.000 0.199 66 R C 0.291 176.636 176.300 0.076 0.000 0.891 66 R CA 0.164 56.300 56.100 0.059 0.000 1.060 66 R CB 1.021 31.364 30.300 0.071 0.000 1.188 66 R HN 0.764 nan 8.270 nan 0.000 0.607 67 E N 0.407 120.665 120.200 0.096 0.000 2.356 67 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 67 E C -1.725 174.950 176.600 0.125 0.000 0.904 67 E CA -0.802 55.658 56.400 0.101 0.000 0.757 67 E CB 2.643 32.406 29.700 0.105 0.000 1.232 67 E HN -0.073 nan 8.360 nan 0.000 0.442 68 V N 1.699 121.666 119.914 0.089 0.000 2.628 68 V HA 0.931 5.051 4.120 -0.000 0.000 0.306 68 V C -0.298 175.772 176.094 -0.040 0.000 1.045 68 V CA -0.164 62.158 62.300 0.038 0.000 0.905 68 V CB 1.149 33.014 31.823 0.070 0.000 0.997 68 V HN 0.862 nan 8.190 nan 0.000 0.436 69 A N 2.637 125.359 122.820 -0.163 0.000 2.564 69 A HA 0.878 5.198 4.320 -0.000 0.000 0.291 69 A C 0.513 177.964 177.584 -0.222 0.000 1.102 69 A CA 0.178 52.146 52.037 -0.114 0.000 0.660 69 A CB 0.879 19.883 19.000 0.007 0.000 1.283 69 A HN 1.173 nan 8.150 nan 0.000 0.430 70 A N 0.248 122.987 122.820 -0.135 0.000 1.874 70 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 70 A C 1.528 179.027 177.584 -0.141 0.000 1.189 70 A CA 1.704 53.648 52.037 -0.154 0.000 0.615 70 A CB -1.210 17.738 19.000 -0.087 0.000 0.830 70 A HN 1.155 nan 8.150 nan 0.000 0.443 71 N N -1.457 117.222 118.700 -0.035 0.000 2.443 71 N HA 0.236 4.976 4.740 -0.000 0.000 0.184 71 N C 0.838 176.446 175.510 0.162 0.000 1.037 71 N CA 0.811 53.891 53.050 0.050 0.000 0.896 71 N CB -0.028 38.489 38.487 0.050 0.000 0.959 71 N HN 0.601 nan 8.380 nan 0.000 0.442 72 G N -0.843 107.954 108.800 -0.005 0.000 2.373 72 G HA2 0.101 4.061 3.960 -0.000 0.000 0.250 72 G HA3 0.101 4.061 3.960 -0.000 0.000 0.250 72 G C -2.118 172.317 174.900 -0.775 0.000 1.304 72 G CA -0.888 43.983 45.100 -0.381 0.000 0.948 72 G HN 0.135 nan 8.290 nan 0.000 0.474 73 W N 0.420 121.188 121.300 -0.888 0.000 2.761 73 W HA 0.702 5.362 4.660 -0.000 0.000 0.340 73 W C 0.068 176.068 176.519 -0.864 0.000 1.072 73 W CA -0.435 56.525 57.345 -0.643 0.000 1.215 73 W CB 2.329 31.571 29.460 -0.363 0.000 1.420 73 W HN 0.938 nan 8.180 nan 0.000 0.519 74 A N 2.331 125.093 122.820 -0.096 0.000 2.276 74 A HA 0.603 4.923 4.320 -0.000 0.000 0.316 74 A C -1.113 176.495 177.584 0.039 0.000 1.229 74 A CA -0.518 51.544 52.037 0.042 0.000 0.851 74 A CB 1.386 20.492 19.000 0.176 0.000 1.165 74 A HN 0.417 nan 8.150 nan 0.000 0.513 75 V N 2.666 122.599 119.914 0.032 0.000 2.680 75 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 75 V C -1.159 174.950 176.094 0.025 0.000 1.052 75 V CA -0.763 61.536 62.300 -0.002 0.000 0.908 75 V CB 1.912 33.700 31.823 -0.057 0.000 1.001 75 V HN 0.913 nan 8.190 nan 0.000 0.431 76 D N 4.971 125.367 120.400 -0.007 0.000 2.313 76 D HA 0.307 4.947 4.640 -0.000 0.000 0.239 76 D C 0.794 177.011 176.300 -0.139 0.000 1.142 76 D CA -0.160 53.853 54.000 0.022 0.000 0.847 76 D CB 1.318 42.184 40.800 0.110 0.000 1.082 76 D HN 0.656 nan 8.370 nan 0.000 0.480 77 I N 1.054 121.616 120.570 -0.013 0.000 3.976 77 I HA 0.232 4.402 4.170 -0.000 0.000 0.337 77 I C -0.265 175.904 176.117 0.087 0.000 1.359 77 I CA -0.550 60.720 61.300 -0.051 0.000 1.098 77 I CB -0.358 37.703 38.000 0.102 0.000 1.027 77 I HN 0.332 nan 8.210 nan 0.000 0.394 78 Y N 2.348 122.698 120.300 0.084 0.000 2.973 78 Y HA -0.250 4.300 4.550 -0.000 0.000 0.153 78 Y C 0.287 176.260 175.900 0.121 0.000 1.748 78 Y CA 0.141 58.286 58.100 0.076 0.000 0.920 78 Y CB -1.437 37.045 38.460 0.036 0.000 1.478 78 Y HN 0.757 nan 8.280 nan 0.000 0.366 79 S N -0.983 114.876 115.700 0.265 0.000 2.595 79 S HA 0.481 4.951 4.470 -0.000 0.000 0.270 79 S C -2.268 172.390 174.600 0.097 0.000 1.145 79 S CA -0.905 57.386 58.200 0.152 0.000 0.825 79 S CB 2.315 65.603 63.200 0.148 0.000 1.107 79 S HN -0.016 nan 8.310 nan 0.000 0.461 80 P HA 0.092 nan 4.420 nan 0.000 0.242 80 P C -0.500 176.996 177.300 0.327 0.000 1.197 80 P CA 0.540 63.703 63.100 0.104 0.000 0.765 80 P CB -0.201 31.528 31.700 0.048 0.000 0.936 81 Y N 1.720 122.050 120.300 0.051 0.000 2.328 81 Y HA 0.189 4.739 4.550 -0.000 0.000 0.337 81 Y C 1.313 177.256 175.900 0.072 0.000 1.008 81 Y CA -1.537 56.588 58.100 0.041 0.000 1.129 81 Y CB 1.207 39.672 38.460 0.008 0.000 1.185 81 Y HN -0.046 nan 8.280 nan 0.000 0.476 82 Q N 2.453 122.381 119.800 0.214 0.000 2.299 82 Q HA 0.672 5.012 4.340 -0.000 0.000 0.246 82 Q C -1.032 175.070 176.000 0.170 0.000 0.935 82 Q CA -0.616 55.289 55.803 0.169 0.000 0.887 82 Q CB 1.890 30.706 28.738 0.130 0.000 1.223 82 Q HN 0.674 nan 8.270 nan 0.000 0.439 83 A N 1.987 124.912 122.820 0.176 0.000 2.435 83 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 83 A C -1.730 176.000 177.584 0.243 0.000 1.064 83 A CA -0.703 51.445 52.037 0.185 0.000 0.727 83 A CB 1.512 20.600 19.000 0.146 0.000 1.284 83 A HN 0.677 nan 8.150 nan 0.000 0.415 84 F N 1.913 121.911 119.950 0.079 0.000 2.569 84 F HA 0.591 5.118 4.527 -0.000 0.000 0.312 84 F C -1.344 174.522 175.800 0.110 0.000 1.109 84 F CA -0.933 57.123 58.000 0.093 0.000 0.919 84 F CB 1.893 40.935 39.000 0.069 0.000 1.211 84 F HN 0.442 nan 8.300 nan 0.000 0.446 85 L N 8.749 129.754 121.223 -0.364 0.000 2.301 85 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 85 L C -2.552 174.257 176.870 -0.102 0.000 1.022 85 L CA -2.366 52.423 54.840 -0.086 0.000 0.854 85 L CB 0.988 43.038 42.059 -0.015 0.000 1.226 85 L HN 0.405 nan 8.230 nan 0.000 0.429 86 P HA 0.058 nan 4.420 nan 0.000 0.274 86 P C 0.960 178.375 177.300 0.191 0.000 1.237 86 P CA -0.262 63.030 63.100 0.320 0.000 0.793 86 P CB 1.703 33.612 31.700 0.348 0.000 0.977 87 V N 1.274 121.232 119.914 0.074 0.000 2.427 87 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 87 V C 2.713 178.867 176.094 0.100 0.000 1.051 87 V CA 2.518 64.838 62.300 0.034 0.000 1.048 87 V CB -1.267 30.498 31.823 -0.097 0.000 0.666 87 V HN 0.691 nan 8.190 nan 0.000 0.456 88 S N -0.653 115.099 115.700 0.088 0.000 2.537 88 S HA -0.153 4.317 4.470 -0.000 0.000 0.240 88 S C 1.379 176.030 174.600 0.085 0.000 0.981 88 S CA 1.318 59.563 58.200 0.075 0.000 0.948 88 S CB -0.207 63.032 63.200 0.065 0.000 0.759 88 S HN 0.674 nan 8.310 nan 0.000 0.531 89 E N 0.936 121.204 120.200 0.114 0.000 2.734 89 E HA 0.297 4.647 4.350 -0.000 0.000 0.211 89 E C -0.402 176.256 176.600 0.096 0.000 0.991 89 E CA -0.109 56.349 56.400 0.097 0.000 1.065 89 E CB 0.381 30.139 29.700 0.097 0.000 1.047 89 E HN 0.469 nan 8.360 nan 0.000 0.470 90 N N 0.963 119.738 118.700 0.126 0.000 2.626 90 N HA 0.138 4.878 4.740 -0.000 0.000 0.249 90 N C -1.866 173.690 175.510 0.077 0.000 1.021 90 N CA -2.054 51.058 53.050 0.104 0.000 0.886 90 N CB 1.019 39.631 38.487 0.209 0.000 1.149 90 N HN -0.138 nan 8.380 nan 0.000 0.517 91 P HA -0.281 nan 4.420 nan 0.000 0.219 91 P C 0.794 178.113 177.300 0.031 0.000 1.158 91 P CA 1.460 64.577 63.100 0.028 0.000 0.895 91 P CB 0.271 31.977 31.700 0.010 0.000 0.792 92 E N -1.204 119.008 120.200 0.020 0.000 2.463 92 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 92 E C 0.729 177.362 176.600 0.056 0.000 1.045 92 E CA -0.111 56.302 56.400 0.022 0.000 0.872 92 E CB -0.329 29.367 29.700 -0.007 0.000 0.797 92 E HN 0.110 nan 8.360 nan 0.000 0.538 93 M N 1.654 121.308 119.600 0.090 0.000 2.217 93 M HA 0.117 4.597 4.480 -0.000 0.000 0.352 93 M C -1.067 175.275 176.300 0.070 0.000 1.376 93 M CA 0.630 56.001 55.300 0.119 0.000 1.107 93 M CB 0.637 33.335 32.600 0.163 0.000 1.723 93 M HN -0.280 nan 8.290 nan 0.000 0.461 94 K N 5.445 125.880 120.400 0.059 0.000 2.371 94 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 94 K C -2.157 174.460 176.600 0.028 0.000 0.934 94 K CA -1.695 54.614 56.287 0.038 0.000 0.798 94 K CB 1.428 33.947 32.500 0.032 0.000 1.204 94 K HN 0.332 nan 8.250 nan 0.000 0.427 95 P HA -0.149 nan 4.420 nan 0.000 0.225 95 P C 0.557 177.863 177.300 0.010 0.000 1.148 95 P CA 0.989 64.095 63.100 0.011 0.000 0.779 95 P CB 0.209 31.914 31.700 0.009 0.000 0.780 96 N N -0.239 118.469 118.700 0.013 0.000 2.030 96 N HA -0.095 4.645 4.740 -0.000 0.000 0.194 96 N C 0.597 176.114 175.510 0.012 0.000 1.074 96 N CA 0.990 54.047 53.050 0.012 0.000 0.860 96 N CB 0.026 38.522 38.487 0.014 0.000 1.055 96 N HN -0.036 nan 8.380 nan 0.000 0.429 97 K N 1.162 121.573 120.400 0.018 0.000 2.102 97 K HA 0.139 4.459 4.320 -0.000 0.000 0.244 97 K C -0.111 176.500 176.600 0.017 0.000 1.021 97 K CA -0.327 55.972 56.287 0.019 0.000 0.913 97 K CB 0.679 33.195 32.500 0.026 0.000 1.062 97 K HN 0.187 nan 8.250 nan 0.000 0.485 98 K N 0.961 121.369 120.400 0.014 0.000 2.107 98 K HA 0.165 4.485 4.320 -0.000 0.000 0.251 98 K C -1.775 174.834 176.600 0.015 0.000 1.012 98 K CA -2.146 54.141 56.287 -0.000 0.000 0.920 98 K CB -0.064 32.431 32.500 -0.009 0.000 1.033 98 K HN 0.187 nan 8.250 nan 0.000 0.478 99 P HA -0.140 nan 4.420 nan 0.000 0.218 99 P C 0.930 178.294 177.300 0.105 0.000 1.148 99 P CA 1.238 64.312 63.100 -0.043 0.000 0.822 99 P CB 0.203 31.685 31.700 -0.364 0.000 0.784 100 N N 0.128 118.855 118.700 0.046 0.000 2.205 100 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 100 N C 1.185 176.763 175.510 0.112 0.000 1.015 100 N CA 1.270 54.371 53.050 0.085 0.000 0.862 100 N CB -0.364 38.145 38.487 0.037 0.000 0.986 100 N HN 0.156 nan 8.380 nan 0.000 0.429 101 E N -1.306 118.952 120.200 0.096 0.000 2.476 101 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 101 E C 1.002 177.659 176.600 0.096 0.000 1.064 101 E CA -0.124 56.323 56.400 0.078 0.000 0.866 101 E CB 0.563 30.294 29.700 0.052 0.000 0.952 101 E HN 0.207 nan 8.360 nan 0.000 0.492 102 V N -0.034 119.985 119.914 0.174 0.000 2.690 102 V HA 0.144 4.264 4.120 -0.000 0.000 0.240 102 V C 0.519 176.642 176.094 0.048 0.000 1.078 102 V CA 0.599 62.995 62.300 0.160 0.000 1.102 102 V CB 0.360 32.388 31.823 0.343 0.000 0.800 102 V HN 0.114 nan 8.190 nan 0.000 0.479 103 L N 0.515 121.825 121.223 0.144 0.000 2.470 103 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 103 L C -1.307 175.633 176.870 0.116 0.000 0.964 103 L CA -0.303 54.479 54.840 -0.096 0.000 0.839 103 L CB 2.474 44.056 42.059 -0.796 0.000 1.276 103 L HN 0.135 nan 8.230 nan 0.000 0.403 104 D N 2.196 122.609 120.400 0.022 0.000 2.326 104 D HA 0.411 5.051 4.640 -0.000 0.000 0.251 104 D C 0.451 176.773 176.300 0.035 0.000 1.023 104 D CA -0.584 53.452 54.000 0.059 0.000 0.966 104 D CB 2.616 43.434 40.800 0.030 0.000 1.156 104 D HN 0.417 nan 8.370 nan 0.000 0.494 105 I N 1.585 122.189 120.570 0.057 0.000 2.908 105 I HA 0.029 4.199 4.170 -0.000 0.000 0.291 105 I C 1.275 177.403 176.117 0.019 0.000 0.976 105 I CA 0.621 61.949 61.300 0.046 0.000 2.557 105 I CB -0.652 37.379 38.000 0.052 0.000 1.609 105 I HN 0.501 nan 8.210 nan 0.000 1.132 106 G N 0.896 109.691 108.800 -0.008 0.000 4.474 106 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.202 106 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.202 106 G C -0.024 174.848 174.900 -0.047 0.000 0.708 106 G CA -0.503 44.587 45.100 -0.016 0.000 0.806 106 G HN 0.307 nan 8.290 nan 0.000 0.508 107 D N 1.108 121.460 120.400 -0.080 0.000 2.357 107 D HA 0.528 5.168 4.640 -0.000 0.000 0.242 107 D C 0.257 176.469 176.300 -0.146 0.000 1.153 107 D CA 0.517 54.445 54.000 -0.119 0.000 0.918 107 D CB 1.856 42.562 40.800 -0.157 0.000 1.181 107 D HN 0.310 nan 8.370 nan 0.000 0.435 108 A N 1.705 124.429 122.820 -0.159 0.000 2.288 108 A HA 0.598 4.918 4.320 -0.000 0.000 0.320 108 A C -0.006 177.440 177.584 -0.231 0.000 1.217 108 A CA -0.694 51.236 52.037 -0.179 0.000 0.840 108 A CB 0.374 19.286 19.000 -0.146 0.000 1.179 108 A HN 0.558 nan 8.150 nan 0.000 0.504 109 I N -0.103 120.324 120.570 -0.238 0.000 3.023 109 I HA 0.779 4.949 4.170 -0.000 0.000 0.312 109 I C -0.763 175.219 176.117 -0.223 0.000 1.056 109 I CA -1.272 59.875 61.300 -0.255 0.000 1.033 109 I CB 2.074 39.912 38.000 -0.270 0.000 1.233 109 I HN 0.572 nan 8.210 nan 0.000 0.462 110 I N 2.986 123.428 120.570 -0.213 0.000 2.439 110 I HA 0.781 4.951 4.170 -0.000 0.000 0.283 110 I C -0.586 175.459 176.117 -0.119 0.000 1.023 110 I CA -0.159 61.046 61.300 -0.159 0.000 1.100 110 I CB 1.152 39.047 38.000 -0.175 0.000 1.238 110 I HN 0.975 nan 8.210 nan 0.000 0.445 111 A N 7.287 130.057 122.820 -0.084 0.000 2.504 111 A HA 0.748 5.068 4.320 -0.000 0.000 0.285 111 A C -1.360 176.215 177.584 -0.015 0.000 1.261 111 A CA -0.786 51.219 52.037 -0.053 0.000 0.741 111 A CB 1.725 20.691 19.000 -0.058 0.000 1.327 111 A HN 0.612 nan 8.150 nan 0.000 0.441 112 K N 0.014 120.417 120.400 0.005 0.000 2.318 112 K HA 0.565 4.885 4.320 -0.000 0.000 0.249 112 K C -1.397 175.233 176.600 0.050 0.000 0.942 112 K CA -0.727 55.578 56.287 0.030 0.000 0.808 112 K CB 2.260 34.776 32.500 0.027 0.000 1.189 112 K HN 0.361 nan 8.250 nan 0.000 0.428 113 V N 5.039 124.996 119.914 0.072 0.000 2.415 113 V HA 0.014 4.134 4.120 -0.000 0.000 0.267 113 V C 1.367 177.503 176.094 0.070 0.000 1.042 113 V CA 0.215 62.566 62.300 0.086 0.000 1.000 113 V CB 0.542 32.430 31.823 0.109 0.000 1.015 113 V HN 0.794 nan 8.190 nan 0.000 0.478 114 L N 4.044 125.308 121.223 0.068 0.000 2.068 114 L HA 0.188 4.528 4.340 -0.000 0.000 0.204 114 L C 0.840 177.743 176.870 0.056 0.000 1.076 114 L CA 1.143 56.018 54.840 0.059 0.000 0.753 114 L CB 0.368 42.465 42.059 0.062 0.000 0.910 114 L HN 0.825 nan 8.230 nan 0.000 0.439 115 N N -1.121 117.615 118.700 0.061 0.000 2.555 115 N HA 0.249 4.988 4.740 -0.000 0.000 0.265 115 N C -1.581 173.957 175.510 0.046 0.000 1.135 115 N CA -0.522 52.557 53.050 0.048 0.000 0.925 115 N CB 1.699 40.209 38.487 0.039 0.000 1.662 115 N HN 0.118 nan 8.380 nan 0.000 0.489 116 I N 2.496 123.084 120.570 0.031 0.000 2.437 116 I HA 0.392 4.562 4.170 -0.000 0.000 0.279 116 I C -0.512 175.593 176.117 -0.020 0.000 1.028 116 I CA -0.616 60.689 61.300 0.009 0.000 1.142 116 I CB 0.297 38.308 38.000 0.018 0.000 1.266 116 I HN 0.659 nan 8.210 nan 0.000 0.461 117 D N 7.758 128.139 120.400 -0.032 0.000 2.414 117 D HA 0.243 4.883 4.640 -0.000 0.000 0.259 117 D C -1.983 174.276 176.300 -0.068 0.000 1.269 117 D CA -1.471 52.505 54.000 -0.040 0.000 1.028 117 D CB 0.155 40.933 40.800 -0.035 0.000 1.093 117 D HN 0.268 nan 8.370 nan 0.000 0.545 118 P HA -0.132 nan 4.420 nan 0.000 0.217 118 P C 0.978 178.224 177.300 -0.090 0.000 1.148 118 P CA 1.913 64.974 63.100 -0.065 0.000 0.828 118 P CB 0.059 31.732 31.700 -0.046 0.000 0.783 119 K N -1.148 119.197 120.400 -0.090 0.000 2.504 119 K HA 0.153 4.473 4.320 -0.000 0.000 0.199 119 K C 0.187 176.694 176.600 -0.156 0.000 1.028 119 K CA 0.065 56.291 56.287 -0.101 0.000 1.164 119 K CB -0.449 32.008 32.500 -0.072 0.000 0.877 119 K HN -0.224 nan 8.250 nan 0.000 0.508 120 M N 0.543 120.009 119.600 -0.223 0.000 2.818 120 M HA -0.210 4.270 4.480 -0.000 0.000 0.194 120 M C -1.196 174.948 176.300 -0.260 0.000 0.586 120 M CA 1.089 56.144 55.300 -0.409 0.000 0.664 120 M CB -1.080 31.114 32.600 -0.677 0.000 2.418 120 M HN -0.004 nan 8.290 nan 0.000 0.517 121 K N 0.435 120.762 120.400 -0.123 0.000 2.276 121 K HA 0.574 4.894 4.320 -0.000 0.000 0.285 121 K C -0.014 176.588 176.600 0.003 0.000 1.062 121 K CA -0.387 55.879 56.287 -0.036 0.000 0.918 121 K CB 1.165 33.646 32.500 -0.031 0.000 1.055 121 K HN 0.077 nan 8.250 nan 0.000 0.477 122 V N 3.171 123.123 119.914 0.064 0.000 2.465 122 V HA 0.165 4.285 4.120 -0.000 0.000 0.279 122 V C 0.261 176.432 176.094 0.129 0.000 1.045 122 V CA -0.382 61.977 62.300 0.098 0.000 0.938 122 V CB 1.427 33.335 31.823 0.142 0.000 0.986 122 V HN 0.693 nan 8.190 nan 0.000 0.467 123 T N 6.415 121.039 114.554 0.116 0.000 2.758 123 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 123 T C -0.320 174.457 174.700 0.127 0.000 0.981 123 T CA -0.394 61.794 62.100 0.146 0.000 0.965 123 T CB 1.278 70.215 68.868 0.115 0.000 0.927 123 T HN 0.203 nan 8.240 nan 0.000 0.448 124 L N 2.008 123.312 121.223 0.136 0.000 2.440 124 L HA 0.848 5.188 4.340 -0.000 0.000 0.262 124 L C 0.716 177.633 176.870 0.078 0.000 1.072 124 L CA -0.155 54.738 54.840 0.088 0.000 0.798 124 L CB 1.493 43.585 42.059 0.055 0.000 1.307 124 L HN 0.729 nan 8.230 nan 0.000 0.475 125 T N -0.348 114.233 114.554 0.046 0.000 2.957 125 T HA 0.424 4.774 4.350 -0.000 0.000 0.336 125 T C -0.279 174.424 174.700 0.005 0.000 1.462 125 T CA -0.416 61.707 62.100 0.039 0.000 1.073 125 T CB 0.680 69.575 68.868 0.045 0.000 1.319 125 T HN 0.497 nan 8.240 nan 0.000 0.485 126 M N 2.201 121.798 119.600 -0.005 0.000 2.347 126 M HA 0.297 4.777 4.480 -0.000 0.000 0.324 126 M C 0.702 176.990 176.300 -0.020 0.000 1.028 126 M CA -0.102 55.177 55.300 -0.035 0.000 0.988 126 M CB 0.448 33.002 32.600 -0.076 0.000 1.528 126 M HN 0.361 nan 8.290 nan 0.000 0.550 127 K N 1.884 122.285 120.400 0.002 0.000 3.245 127 K HA 0.077 4.397 4.320 -0.000 0.000 0.285 127 K C -0.790 175.813 176.600 0.004 0.000 1.156 127 K CA 0.238 56.529 56.287 0.007 0.000 1.162 127 K CB -0.500 32.011 32.500 0.019 0.000 1.365 127 K HN 0.170 nan 8.250 nan 0.000 0.316 128 D N -1.013 119.385 120.400 -0.004 0.000 2.645 128 D HA 0.144 4.784 4.640 -0.000 0.000 0.228 128 D C 0.792 177.089 176.300 -0.005 0.000 1.148 128 D CA -0.734 53.266 54.000 -0.001 0.000 0.860 128 D CB 1.371 42.172 40.800 0.002 0.000 1.548 128 D HN -0.061 nan 8.370 nan 0.000 0.460 129 R N 1.820 122.320 120.500 0.001 0.000 2.119 129 R HA -0.137 4.203 4.340 -0.000 0.000 0.246 129 R C 1.849 178.151 176.300 0.002 0.000 1.146 129 R CA 1.535 57.636 56.100 0.002 0.000 0.962 129 R CB -0.226 30.078 30.300 0.007 0.000 0.863 129 R HN 0.651 nan 8.270 nan 0.000 0.442 130 I N 0.372 120.944 120.570 0.005 0.000 2.876 130 I HA -0.080 4.090 4.170 -0.000 0.000 0.264 130 I C 0.166 176.274 176.117 -0.014 0.000 1.204 130 I CA 0.057 61.364 61.300 0.011 0.000 1.485 130 I CB 0.262 38.275 38.000 0.021 0.000 1.103 130 I HN 0.219 nan 8.210 nan 0.000 0.446 131 C N 3.365 122.646 119.300 -0.032 0.000 2.662 131 C HA 0.392 4.852 4.460 -0.000 0.000 0.420 131 C C 0.321 175.254 174.990 -0.095 0.000 1.314 131 C CA -0.244 58.735 59.018 -0.067 0.000 1.963 131 C CB -0.591 27.114 27.740 -0.057 0.000 2.686 131 C HN 0.527 nan 8.230 nan 0.000 0.609 132 R N 2.454 122.864 120.500 -0.150 0.000 2.858 132 R HA 0.311 4.651 4.340 -0.000 0.000 0.252 132 R C -3.531 172.621 176.300 -0.246 0.000 1.063 132 R CA -1.057 54.937 56.100 -0.177 0.000 0.955 132 R CB 0.657 30.855 30.300 -0.172 0.000 1.259 132 R HN 0.384 nan 8.270 nan 0.000 0.477 133 P HA 0.179 nan 4.420 nan 0.000 0.276 133 P C -0.073 177.060 177.300 -0.279 0.000 1.243 133 P CA -0.100 62.850 63.100 -0.250 0.000 0.768 133 P CB 0.765 32.338 31.700 -0.212 0.000 0.856 134 I N 5.102 125.465 120.570 -0.345 0.000 2.471 134 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 134 I C 1.585 177.574 176.117 -0.212 0.000 1.079 134 I CA 0.122 61.174 61.300 -0.413 0.000 1.398 134 I CB 0.437 38.118 38.000 -0.532 0.000 1.403 134 I HN 0.299 nan 8.210 nan 0.000 0.530 135 R N 5.466 125.908 120.500 -0.098 0.000 2.508 135 R HA 0.321 4.661 4.340 -0.000 0.000 0.420 135 R C -1.112 175.080 176.300 -0.181 0.000 0.866 135 R CA -0.212 55.827 56.100 -0.102 0.000 1.103 135 R CB 0.598 30.851 30.300 -0.079 0.000 1.657 135 R HN 0.435 nan 8.270 nan 0.000 0.562 136 F N -0.548 119.436 119.950 0.056 0.000 2.745 136 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 136 F C 1.155 177.187 175.800 0.387 0.000 1.155 136 F CA 0.144 58.257 58.000 0.189 0.000 0.937 136 F CB 1.309 40.445 39.000 0.227 0.000 1.361 136 F HN 0.128 nan 8.300 nan 0.000 0.472 137 G N 1.649 110.775 108.800 0.543 0.000 2.574 137 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.282 137 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.282 137 G C -0.738 174.325 174.900 0.271 0.000 1.257 137 G CA -0.247 45.066 45.100 0.355 0.000 0.956 137 G HN 0.715 nan 8.290 nan 0.000 0.560 138 R N -1.262 119.358 120.500 0.199 0.000 2.774 138 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 138 R C -0.796 175.631 176.300 0.213 0.000 1.000 138 R CA -0.948 55.252 56.100 0.166 0.000 0.906 138 R CB 1.738 32.083 30.300 0.075 0.000 1.227 138 R HN 0.470 nan 8.270 nan 0.000 0.468 139 I N 2.211 122.888 120.570 0.178 0.000 2.406 139 I HA 0.314 4.483 4.170 -0.000 0.000 0.290 139 I C -0.037 176.146 176.117 0.111 0.000 0.999 139 I CA -1.046 60.353 61.300 0.165 0.000 1.124 139 I CB 2.010 40.095 38.000 0.143 0.000 1.289 139 I HN 0.295 nan 8.210 nan 0.000 0.441 140 V N 3.873 123.823 119.914 0.059 0.000 2.581 140 V HA 0.940 5.060 4.120 -0.000 0.000 0.303 140 V C -0.337 175.804 176.094 0.078 0.000 1.041 140 V CA -0.287 62.032 62.300 0.031 0.000 0.907 140 V CB 1.680 33.345 31.823 -0.263 0.000 0.994 140 V HN 0.803 nan 8.190 nan 0.000 0.442 141 A N 6.918 129.852 122.820 0.191 0.000 2.319 141 A HA 0.871 5.191 4.320 -0.000 0.000 0.310 141 A C -0.438 177.265 177.584 0.199 0.000 1.152 141 A CA -0.617 51.519 52.037 0.166 0.000 0.783 141 A CB 0.755 19.860 19.000 0.176 0.000 1.184 141 A HN 1.724 nan 8.150 nan 0.000 0.474 142 I N 0.098 120.737 120.570 0.116 0.000 3.067 142 I HA 0.538 4.708 4.170 -0.000 0.000 0.312 142 I C -0.023 176.130 176.117 0.061 0.000 1.073 142 I CA -1.129 60.235 61.300 0.106 0.000 1.016 142 I CB 1.779 39.816 38.000 0.063 0.000 1.227 142 I HN 0.538 nan 8.210 nan 0.000 0.456 143 N N 4.314 123.043 118.700 0.049 0.000 2.468 143 N HA 0.121 4.861 4.740 -0.000 0.000 0.265 143 N C -1.623 173.903 175.510 0.026 0.000 1.199 143 N CA -1.304 51.767 53.050 0.034 0.000 0.928 143 N CB 1.094 39.597 38.487 0.027 0.000 1.059 143 N HN 0.497 nan 8.380 nan 0.000 0.467 144 P HA -0.191 nan 4.420 nan 0.000 0.217 144 P C 0.647 177.968 177.300 0.035 0.000 1.148 144 P CA 1.358 64.468 63.100 0.016 0.000 0.834 144 P CB 0.037 31.764 31.700 0.044 0.000 0.783 145 A N -0.899 121.947 122.820 0.043 0.000 2.239 145 A HA -0.040 4.280 4.320 -0.000 0.000 0.209 145 A C 2.210 179.809 177.584 0.026 0.000 1.171 145 A CA 0.746 52.807 52.037 0.042 0.000 0.768 145 A CB -0.956 18.069 19.000 0.042 0.000 0.790 145 A HN 0.053 nan 8.150 nan 0.000 0.478 146 R N -0.651 119.859 120.500 0.018 0.000 2.397 146 R HA 0.116 4.456 4.340 -0.000 0.000 0.241 146 R C 1.534 177.834 176.300 -0.001 0.000 0.914 146 R CA 0.905 57.010 56.100 0.009 0.000 1.071 146 R CB -0.110 30.197 30.300 0.011 0.000 1.116 146 R HN 0.363 nan 8.270 nan 0.000 0.524 147 V N -1.666 118.247 119.914 -0.003 0.000 2.515 147 V HA 0.071 4.191 4.120 -0.000 0.000 0.250 147 V C -0.944 175.143 176.094 -0.012 0.000 1.058 147 V CA 0.772 63.063 62.300 -0.014 0.000 1.064 147 V CB -1.262 30.547 31.823 -0.023 0.000 0.675 147 V HN 0.148 nan 8.190 nan 0.000 0.461 148 P HA -0.145 nan 4.420 nan 0.000 0.226 148 P C 1.705 179.000 177.300 -0.008 0.000 1.153 148 P CA 1.392 64.488 63.100 -0.005 0.000 0.777 148 P CB -0.036 31.663 31.700 -0.000 0.000 0.794 149 R N 0.332 120.826 120.500 -0.009 0.000 2.100 149 R HA 0.006 4.346 4.340 -0.000 0.000 0.220 149 R C 1.924 178.212 176.300 -0.020 0.000 1.091 149 R CA 0.795 56.888 56.100 -0.012 0.000 0.986 149 R CB -0.475 29.818 30.300 -0.011 0.000 0.888 149 R HN -0.060 nan 8.270 nan 0.000 0.444 150 V N 1.115 121.014 119.914 -0.026 0.000 2.667 150 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 150 V C 2.115 178.189 176.094 -0.033 0.000 1.065 150 V CA 1.349 63.627 62.300 -0.037 0.000 1.083 150 V CB -0.174 31.621 31.823 -0.047 0.000 0.692 150 V HN 0.336 nan 8.190 nan 0.000 0.468 151 I N -0.540 120.015 120.570 -0.025 0.000 2.703 151 I HA 0.265 4.435 4.170 -0.000 0.000 0.259 151 I C 1.379 177.486 176.117 -0.017 0.000 1.151 151 I CA 0.840 62.128 61.300 -0.021 0.000 1.470 151 I CB -0.390 37.600 38.000 -0.016 0.000 1.112 151 I HN 0.482 nan 8.210 nan 0.000 0.437 152 G N 1.930 110.721 108.800 -0.015 0.000 2.860 152 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.553 152 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.553 152 G C -0.154 174.741 174.900 -0.009 0.000 1.439 152 G CA -0.467 44.626 45.100 -0.011 0.000 0.879 152 G HN 0.345 nan 8.290 nan 0.000 0.545 153 K N 0.732 121.129 120.400 -0.006 0.000 2.447 153 K HA 0.274 4.594 4.320 -0.000 0.000 0.281 153 K C 1.088 177.684 176.600 -0.006 0.000 1.031 153 K CA 0.644 56.928 56.287 -0.005 0.000 1.019 153 K CB -0.062 32.436 32.500 -0.003 0.000 0.918 153 K HN 0.671 nan 8.250 nan 0.000 0.476 154 K N 2.825 123.221 120.400 -0.006 0.000 2.975 154 K HA -0.266 4.054 4.320 -0.000 0.000 0.257 154 K C 0.610 177.206 176.600 -0.007 0.000 1.005 154 K CA 0.600 56.883 56.287 -0.006 0.000 0.738 154 K CB -1.808 30.688 32.500 -0.006 0.000 1.236 154 K HN 1.158 nan 8.250 nan 0.000 0.483 155 G N -0.621 108.174 108.800 -0.008 0.000 2.184 155 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.264 155 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.264 155 G C 0.829 175.723 174.900 -0.011 0.000 0.975 155 G CA 1.178 46.272 45.100 -0.010 0.000 0.642 155 G HN 0.465 nan 8.290 nan 0.000 0.536 156 S N -0.674 115.020 115.700 -0.009 0.000 2.393 156 S HA -0.313 4.157 4.470 -0.000 0.000 0.235 156 S C 2.461 177.055 174.600 -0.010 0.000 1.061 156 S CA 2.361 60.556 58.200 -0.008 0.000 1.129 156 S CB -0.277 62.920 63.200 -0.006 0.000 1.011 156 S HN 0.414 nan 8.310 nan 0.000 0.436 157 M N 1.372 120.965 119.600 -0.013 0.000 2.065 157 M HA -0.064 4.416 4.480 -0.000 0.000 0.259 157 M C 2.248 178.535 176.300 -0.022 0.000 1.071 157 M CA 1.800 57.090 55.300 -0.017 0.000 1.109 157 M CB -1.424 31.163 32.600 -0.021 0.000 1.313 157 M HN 0.649 nan 8.290 nan 0.000 0.408 158 I N -2.426 118.129 120.570 -0.025 0.000 2.614 158 I HA -0.225 3.945 4.170 -0.000 0.000 0.258 158 I C 2.301 178.401 176.117 -0.029 0.000 1.189 158 I CA 1.229 62.510 61.300 -0.032 0.000 1.462 158 I CB -0.769 37.211 38.000 -0.034 0.000 1.092 158 I HN 0.274 nan 8.210 nan 0.000 0.442 159 K N 1.620 122.008 120.400 -0.021 0.000 2.057 159 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 159 K C 2.250 178.840 176.600 -0.017 0.000 1.050 159 K CA 1.431 57.706 56.287 -0.019 0.000 0.935 159 K CB -0.123 32.368 32.500 -0.014 0.000 0.715 159 K HN 0.326 nan 8.250 nan 0.000 0.439 160 L N 1.301 122.516 121.223 -0.013 0.000 2.131 160 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 160 L C 1.906 178.772 176.870 -0.007 0.000 1.092 160 L CA 1.321 56.157 54.840 -0.006 0.000 0.759 160 L CB -0.346 41.712 42.059 -0.000 0.000 0.903 160 L HN 0.177 nan 8.230 nan 0.000 0.435 161 L N -0.394 120.820 121.223 -0.015 0.000 2.023 161 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 161 L C 2.527 179.378 176.870 -0.032 0.000 1.073 161 L CA 1.568 56.396 54.840 -0.019 0.000 0.745 161 L CB -1.305 40.733 42.059 -0.035 0.000 0.900 161 L HN 0.328 nan 8.230 nan 0.000 0.435 162 K N -0.615 119.760 120.400 -0.041 0.000 2.044 162 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 162 K C 2.187 178.763 176.600 -0.040 0.000 1.049 162 K CA 1.835 58.091 56.287 -0.050 0.000 0.927 162 K CB -0.097 32.373 32.500 -0.049 0.000 0.713 162 K HN 0.213 nan 8.250 nan 0.000 0.443 163 S N 1.217 116.899 115.700 -0.029 0.000 2.336 163 S HA -0.115 4.355 4.470 -0.000 0.000 0.214 163 S C 1.686 176.273 174.600 -0.022 0.000 1.032 163 S CA 1.155 59.341 58.200 -0.024 0.000 1.001 163 S CB -0.254 62.936 63.200 -0.018 0.000 0.953 163 S HN 0.240 nan 8.310 nan 0.000 0.430 164 E N 0.936 121.127 120.200 -0.015 0.000 2.396 164 E HA 0.007 4.357 4.350 -0.000 0.000 0.200 164 E C 1.209 177.798 176.600 -0.018 0.000 1.023 164 E CA 0.583 56.975 56.400 -0.013 0.000 0.857 164 E CB -0.221 29.479 29.700 -0.001 0.000 0.775 164 E HN 0.475 nan 8.360 nan 0.000 0.525 165 L N -0.522 120.687 121.223 -0.024 0.000 3.086 165 L HA 0.156 4.496 4.340 -0.000 0.000 0.274 165 L C 0.239 177.084 176.870 -0.042 0.000 1.184 165 L CA -0.230 54.592 54.840 -0.031 0.000 1.002 165 L CB 0.495 42.537 42.059 -0.027 0.000 1.383 165 L HN -0.069 nan 8.230 nan 0.000 0.582 166 D N 2.178 122.552 120.400 -0.042 0.000 2.803 166 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 166 D C -0.900 175.360 176.300 -0.067 0.000 1.182 166 D CA 0.368 54.338 54.000 -0.049 0.000 0.726 166 D CB -0.310 40.465 40.800 -0.041 0.000 0.987 166 D HN 0.007 nan 8.370 nan 0.000 0.412 167 V N 1.909 121.774 119.914 -0.082 0.000 2.962 167 V HA 0.354 4.474 4.120 -0.000 0.000 0.313 167 V C 0.339 176.343 176.094 -0.150 0.000 1.099 167 V CA -0.841 61.386 62.300 -0.122 0.000 0.971 167 V CB 2.069 33.816 31.823 -0.125 0.000 1.028 167 V HN 0.232 nan 8.190 nan 0.000 0.430 168 Q N 2.410 122.075 119.800 -0.225 0.000 2.278 168 Q HA 0.697 5.037 4.340 -0.000 0.000 0.257 168 Q C -1.446 174.345 176.000 -0.348 0.000 0.928 168 Q CA -0.257 55.390 55.803 -0.260 0.000 0.932 168 Q CB 1.401 29.950 28.738 -0.315 0.000 1.221 168 Q HN 0.611 nan 8.270 nan 0.000 0.434 169 I N 2.591 123.031 120.570 -0.217 0.000 2.686 169 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 169 I C -1.061 175.023 176.117 -0.056 0.000 1.114 169 I CA -1.004 60.188 61.300 -0.181 0.000 1.038 169 I CB 2.423 40.343 38.000 -0.133 0.000 1.238 169 I HN 0.247 nan 8.210 nan 0.000 0.420 170 V N 6.115 126.040 119.914 0.019 0.000 2.488 170 V HA 0.276 4.396 4.120 -0.000 0.000 0.293 170 V C -0.296 175.838 176.094 0.066 0.000 1.027 170 V CA -0.681 61.674 62.300 0.092 0.000 0.862 170 V CB 1.919 33.879 31.823 0.228 0.000 1.008 170 V HN 0.398 nan 8.190 nan 0.000 0.428 171 V N 4.497 124.423 119.914 0.020 0.000 2.389 171 V HA 0.532 4.652 4.120 -0.000 0.000 0.264 171 V C 1.127 177.213 176.094 -0.013 0.000 1.049 171 V CA 0.064 62.362 62.300 -0.004 0.000 0.932 171 V CB 1.242 33.053 31.823 -0.020 0.000 1.011 171 V HN 0.919 nan 8.190 nan 0.000 0.475 172 G N 3.286 112.068 108.800 -0.030 0.000 2.476 172 G HA2 0.294 4.254 3.960 -0.000 0.000 0.269 172 G HA3 0.294 4.254 3.960 -0.000 0.000 0.269 172 G C 0.508 175.331 174.900 -0.128 0.000 1.195 172 G CA -0.318 44.738 45.100 -0.072 0.000 0.843 172 G HN 0.576 nan 8.290 nan 0.000 0.545 173 Q N 0.764 120.456 119.800 -0.181 0.000 2.123 173 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 173 Q C 2.290 177.936 176.000 -0.590 0.000 0.966 173 Q CA 1.130 56.787 55.803 -0.244 0.000 0.845 173 Q CB -0.217 28.480 28.738 -0.069 0.000 0.907 173 Q HN 0.826 nan 8.270 nan 0.000 0.439 174 N N -0.012 118.129 118.700 -0.932 0.000 2.519 174 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 174 N C 1.108 176.421 175.510 -0.329 0.000 1.062 174 N CA 1.393 53.847 53.050 -0.994 0.000 0.910 174 N CB -0.185 37.917 38.487 -0.640 0.000 0.958 174 N HN 0.308 nan 8.380 nan 0.000 0.445 175 G N -0.784 107.886 108.800 -0.216 0.000 2.201 175 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.212 175 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.212 175 G C -0.375 174.510 174.900 -0.026 0.000 0.994 175 G CA -0.016 45.040 45.100 -0.075 0.000 0.644 175 G HN 0.288 nan 8.290 nan 0.000 0.508 176 L N 1.700 122.896 121.223 -0.044 0.000 2.265 176 L HA 0.617 4.957 4.340 -0.000 0.000 0.288 176 L C 0.413 177.283 176.870 0.001 0.000 1.058 176 L CA -0.532 54.307 54.840 -0.002 0.000 0.809 176 L CB 1.071 43.112 42.059 -0.029 0.000 1.179 176 L HN 0.074 nan 8.230 nan 0.000 0.429 177 I N 1.949 122.534 120.570 0.025 0.000 2.441 177 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 177 I C -0.859 175.329 176.117 0.119 0.000 0.994 177 I CA -0.535 60.788 61.300 0.038 0.000 1.144 177 I CB 2.090 40.073 38.000 -0.029 0.000 1.314 177 I HN 0.576 nan 8.210 nan 0.000 0.445 178 W N 7.314 128.584 121.300 -0.050 0.000 2.478 178 W HA 0.674 5.334 4.660 -0.000 0.000 0.318 178 W C -1.565 174.934 176.519 -0.033 0.000 1.062 178 W CA -0.694 56.630 57.345 -0.036 0.000 1.210 178 W CB 1.118 30.560 29.460 -0.029 0.000 1.325 178 W HN 0.109 nan 8.180 nan 0.000 0.496 179 V N 6.845 126.405 119.914 -0.591 0.000 2.656 179 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 179 V C -0.628 174.937 176.094 -0.883 0.000 1.051 179 V CA -1.069 60.838 62.300 -0.654 0.000 0.893 179 V CB 1.635 33.279 31.823 -0.298 0.000 0.999 179 V HN 0.650 nan 8.190 nan 0.000 0.426 180 N N 1.526 119.742 118.700 -0.806 0.000 2.277 180 N HA 0.776 5.516 4.740 -0.000 0.000 0.286 180 N C -0.362 174.976 175.510 -0.287 0.000 1.140 180 N CA 0.240 52.976 53.050 -0.524 0.000 0.799 180 N CB 2.626 40.704 38.487 -0.681 0.000 1.596 180 N HN 1.028 nan 8.380 nan 0.000 0.473 181 G N 1.031 109.748 108.800 -0.138 0.000 2.356 181 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.266 181 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.266 181 G C -1.917 172.959 174.900 -0.040 0.000 1.312 181 G CA -0.744 44.299 45.100 -0.094 0.000 0.922 181 G HN 0.514 nan 8.290 nan 0.000 0.480 182 D N 0.860 121.238 120.400 -0.036 0.000 2.338 182 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 182 D C 1.733 178.027 176.300 -0.010 0.000 1.237 182 D CA -0.174 53.818 54.000 -0.015 0.000 0.883 182 D CB 1.150 41.939 40.800 -0.018 0.000 1.087 182 D HN 0.620 nan 8.370 nan 0.000 0.485 183 R N 3.802 124.307 120.500 0.007 0.000 2.293 183 R HA -0.320 4.020 4.340 -0.000 0.000 0.245 183 R C 1.592 177.893 176.300 0.002 0.000 1.105 183 R CA 1.802 57.909 56.100 0.011 0.000 0.916 183 R CB -0.017 30.295 30.300 0.020 0.000 0.963 183 R HN 0.357 nan 8.270 nan 0.000 0.429 184 R N 0.547 121.047 120.500 -0.001 0.000 2.127 184 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 184 R C 2.199 178.493 176.300 -0.011 0.000 1.134 184 R CA 1.799 57.896 56.100 -0.005 0.000 0.975 184 R CB -0.331 29.964 30.300 -0.009 0.000 0.865 184 R HN 0.488 nan 8.270 nan 0.000 0.447 185 K N -0.275 120.113 120.400 -0.019 0.000 2.167 185 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 185 K C 2.026 178.608 176.600 -0.029 0.000 1.052 185 K CA 0.637 56.908 56.287 -0.027 0.000 0.956 185 K CB 0.085 32.564 32.500 -0.036 0.000 0.735 185 K HN -0.068 nan 8.250 nan 0.000 0.451 186 V N 1.655 121.547 119.914 -0.036 0.000 2.343 186 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 186 V C 2.062 178.142 176.094 -0.024 0.000 1.051 186 V CA 2.072 64.342 62.300 -0.051 0.000 1.036 186 V CB -0.382 31.409 31.823 -0.053 0.000 0.654 186 V HN 0.305 nan 8.190 nan 0.000 0.451 187 S N 0.167 115.868 115.700 0.002 0.000 2.382 187 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 187 S C 1.872 176.502 174.600 0.050 0.000 1.027 187 S CA 1.416 59.633 58.200 0.029 0.000 0.991 187 S CB -0.390 62.829 63.200 0.032 0.000 0.823 187 S HN 0.421 nan 8.310 nan 0.000 0.469 188 I N 2.195 122.791 120.570 0.044 0.000 2.353 188 I HA 0.011 4.181 4.170 -0.000 0.000 0.248 188 I C 2.596 178.788 176.117 0.126 0.000 1.119 188 I CA 0.565 61.921 61.300 0.093 0.000 1.417 188 I CB -0.984 37.037 38.000 0.034 0.000 1.078 188 I HN 0.276 nan 8.210 nan 0.000 0.421 189 A N -0.444 122.401 122.820 0.042 0.000 1.898 189 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 189 A C 2.335 179.888 177.584 -0.051 0.000 1.181 189 A CA 1.773 53.810 52.037 0.001 0.000 0.620 189 A CB -0.682 18.287 19.000 -0.052 0.000 0.819 189 A HN 0.463 nan 8.150 nan 0.000 0.442 190 E N -0.334 119.828 120.200 -0.063 0.000 2.023 190 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 190 E C 2.068 178.597 176.600 -0.118 0.000 1.003 190 E CA 1.565 57.879 56.400 -0.143 0.000 0.809 190 E CB -0.222 29.452 29.700 -0.042 0.000 0.755 190 E HN 0.728 nan 8.360 nan 0.000 0.449 191 E N -0.259 119.979 120.200 0.064 0.000 2.097 191 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 191 E C 1.891 178.507 176.600 0.026 0.000 1.000 191 E CA 1.200 57.689 56.400 0.148 0.000 0.804 191 E CB -0.174 29.662 29.700 0.227 0.000 0.740 191 E HN 0.342 nan 8.360 nan 0.000 0.454 192 A N 0.911 123.721 122.820 -0.017 0.000 1.898 192 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 192 A C 2.155 179.631 177.584 -0.180 0.000 1.181 192 A CA 1.256 53.168 52.037 -0.209 0.000 0.620 192 A CB -0.536 18.439 19.000 -0.042 0.000 0.819 192 A HN 0.336 nan 8.150 nan 0.000 0.442 193 I N -1.958 118.512 120.570 -0.167 0.000 2.226 193 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 193 I C 2.421 178.453 176.117 -0.141 0.000 1.100 193 I CA 1.555 62.737 61.300 -0.197 0.000 1.374 193 I CB -0.554 37.263 38.000 -0.306 0.000 1.057 193 I HN 0.432 nan 8.210 nan 0.000 0.413 194 Y N 0.235 120.497 120.300 -0.063 0.000 2.181 194 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 194 Y C 2.483 178.333 175.900 -0.084 0.000 1.146 194 Y CA 0.539 58.604 58.100 -0.057 0.000 1.164 194 Y CB -0.109 38.328 38.460 -0.038 0.000 0.982 194 Y HN 0.075 nan 8.280 nan 0.000 0.515 195 L N -0.250 120.989 121.223 0.027 0.000 2.141 195 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 195 L C 2.082 178.898 176.870 -0.090 0.000 1.094 195 L CA 1.517 56.311 54.840 -0.077 0.000 0.763 195 L CB -0.620 41.301 42.059 -0.229 0.000 0.908 195 L HN 0.267 nan 8.230 nan 0.000 0.437 196 I N -0.870 119.640 120.570 -0.100 0.000 2.394 196 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 196 I C 2.479 178.571 176.117 -0.041 0.000 1.136 196 I CA 1.100 62.351 61.300 -0.081 0.000 1.425 196 I CB -0.217 37.732 38.000 -0.086 0.000 1.079 196 I HN 0.400 nan 8.210 nan 0.000 0.425 197 E N 0.938 121.132 120.200 -0.010 0.000 2.204 197 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 197 E C 1.883 178.483 176.600 -0.000 0.000 0.989 197 E CA 0.954 57.361 56.400 0.012 0.000 0.824 197 E CB 0.151 29.890 29.700 0.066 0.000 0.756 197 E HN 0.587 nan 8.360 nan 0.000 0.477 198 Q N 0.305 120.099 119.800 -0.009 0.000 2.408 198 Q HA 0.003 4.343 4.340 -0.000 0.000 0.205 198 Q C 0.045 176.014 176.000 -0.051 0.000 0.919 198 Q CA -0.110 55.676 55.803 -0.028 0.000 0.932 198 Q CB 0.290 29.012 28.738 -0.027 0.000 1.058 198 Q HN 0.036 nan 8.270 nan 0.000 0.517 199 E N 1.081 121.248 120.200 -0.054 0.000 2.652 199 E HA -0.091 4.259 4.350 -0.000 0.000 0.255 199 E C 0.385 176.924 176.600 -0.102 0.000 0.952 199 E CA 0.394 56.754 56.400 -0.067 0.000 0.947 199 E CB 0.703 30.373 29.700 -0.050 0.000 0.912 199 E HN 0.264 nan 8.360 nan 0.000 0.489 200 A N 5.074 127.791 122.820 -0.172 0.000 1.878 200 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 200 A C 0.094 177.392 177.584 -0.476 0.000 1.192 200 A CA 0.959 52.782 52.037 -0.356 0.000 0.619 200 A CB -0.260 18.440 19.000 -0.500 0.000 0.837 200 A HN 0.769 nan 8.150 nan 0.000 0.446 201 H N -1.187 117.880 119.070 -0.004 0.000 2.547 201 H HA 0.407 4.963 4.556 -0.000 0.000 0.342 201 H C 0.394 175.719 175.328 -0.005 0.000 1.048 201 H CA 0.166 56.213 56.048 -0.002 0.000 1.204 201 H CB 1.523 31.284 29.762 -0.000 0.000 1.493 201 H HN 0.201 nan 8.280 nan 0.000 0.511 202 T N -0.745 113.870 114.554 0.102 0.000 3.092 202 T HA 0.080 4.430 4.350 -0.000 0.000 0.258 202 T C 0.378 175.105 174.700 0.045 0.000 1.031 202 T CA -0.511 61.620 62.100 0.051 0.000 0.925 202 T CB 0.133 69.016 68.868 0.025 0.000 1.036 202 T HN 0.420 nan 8.240 nan 0.000 0.544 203 E N 2.126 122.360 120.200 0.056 0.000 2.159 203 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 203 E C 1.129 177.745 176.600 0.026 0.000 1.138 203 E CA 0.384 56.803 56.400 0.032 0.000 0.915 203 E CB 0.333 30.046 29.700 0.023 0.000 1.028 203 E HN 0.662 nan 8.360 nan 0.000 0.423 204 G N 3.002 111.814 108.800 0.019 0.000 2.140 204 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.211 204 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.211 204 G C 0.615 175.525 174.900 0.017 0.000 1.013 204 G CA 0.232 45.342 45.100 0.016 0.000 0.705 204 G HN 0.508 nan 8.290 nan 0.000 0.508 205 L N 0.527 121.759 121.223 0.015 0.000 2.093 205 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 205 L C 2.725 179.597 176.870 0.004 0.000 1.085 205 L CA 3.253 58.098 54.840 0.007 0.000 0.755 205 L CB -0.671 41.388 42.059 0.001 0.000 0.904 205 L HN 0.302 nan 8.230 nan 0.000 0.435 206 T N -1.000 113.557 114.554 0.006 0.000 2.777 206 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 206 T C 1.512 176.222 174.700 0.017 0.000 1.040 206 T CA 1.462 63.566 62.100 0.007 0.000 1.141 206 T CB -0.324 68.547 68.868 0.005 0.000 0.868 206 T HN 0.368 nan 8.240 nan 0.000 0.444 207 D N 0.885 121.296 120.400 0.018 0.000 2.149 207 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 207 D C 2.355 178.677 176.300 0.036 0.000 0.972 207 D CA 0.715 54.729 54.000 0.024 0.000 0.835 207 D CB -0.161 40.650 40.800 0.019 0.000 0.966 207 D HN 0.278 nan 8.370 nan 0.000 0.476 208 R N 0.329 120.850 120.500 0.035 0.000 2.115 208 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 208 R C 2.160 178.505 176.300 0.074 0.000 1.111 208 R CA 0.437 56.566 56.100 0.048 0.000 0.976 208 R CB 0.066 30.386 30.300 0.032 0.000 0.870 208 R HN 0.045 nan 8.270 nan 0.000 0.445 209 V N 0.194 120.141 119.914 0.055 0.000 3.041 209 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 209 V C 2.088 178.268 176.094 0.144 0.000 1.105 209 V CA 1.432 63.780 62.300 0.079 0.000 1.125 209 V CB 0.085 31.917 31.823 0.016 0.000 0.730 209 V HN 0.353 nan 8.190 nan 0.000 0.479 210 A N 0.056 122.931 122.820 0.092 0.000 1.874 210 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 210 A C 2.228 179.859 177.584 0.079 0.000 1.189 210 A CA 1.493 53.574 52.037 0.073 0.000 0.615 210 A CB -0.415 18.610 19.000 0.041 0.000 0.830 210 A HN 0.531 nan 8.150 nan 0.000 0.443 211 E N -1.518 118.732 120.200 0.083 0.000 2.333 211 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 211 E C 1.497 178.153 176.600 0.092 0.000 1.007 211 E CA 0.985 57.426 56.400 0.068 0.000 0.845 211 E CB -0.173 29.566 29.700 0.064 0.000 0.766 211 E HN 0.666 nan 8.360 nan 0.000 0.507 212 F N 0.354 120.303 119.950 -0.001 0.000 2.262 212 F HA -0.015 4.511 4.527 0.000 0.000 0.292 212 F C 1.790 177.587 175.800 -0.005 0.000 1.081 212 F CA 0.513 58.512 58.000 -0.001 0.000 1.355 212 F CB 0.057 39.057 39.000 0.001 0.000 1.069 212 F HN -0.020 nan 8.300 nan 0.000 0.506 213 I N 0.735 121.356 120.570 0.086 0.000 2.567 213 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 213 I C 1.828 177.879 176.117 -0.109 0.000 1.184 213 I CA 1.255 62.544 61.300 -0.019 0.000 1.451 213 I CB -1.106 36.936 38.000 0.069 0.000 1.089 213 I HN 0.183 nan 8.210 nan 0.000 0.441 214 K N 0.636 120.985 120.400 -0.084 0.000 2.078 214 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 214 K C 2.130 178.657 176.600 -0.122 0.000 1.043 214 K CA 0.732 56.971 56.287 -0.080 0.000 0.960 214 K CB -0.310 32.167 32.500 -0.038 0.000 0.761 214 K HN 0.061 nan 8.250 nan 0.000 0.448 215 R N 0.335 120.750 120.500 -0.141 0.000 2.139 215 R HA -0.050 4.290 4.340 -0.000 0.000 0.243 215 R C 1.906 178.076 176.300 -0.217 0.000 1.145 215 R CA 1.072 57.082 56.100 -0.149 0.000 0.976 215 R CB -0.060 30.168 30.300 -0.119 0.000 0.866 215 R HN -0.010 nan 8.270 nan 0.000 0.449 216 R N 0.453 120.732 120.500 -0.368 0.000 2.240 216 R HA 0.011 4.351 4.340 -0.000 0.000 0.203 216 R C 1.637 177.808 176.300 -0.215 0.000 1.011 216 R CA 0.841 56.721 56.100 -0.367 0.000 1.007 216 R CB 0.076 29.987 30.300 -0.650 0.000 0.911 216 R HN 0.105 nan 8.270 nan 0.000 0.468 217 K N -0.407 119.887 120.400 -0.176 0.000 2.356 217 K HA 0.155 4.475 4.320 -0.000 0.000 0.195 217 K C 1.464 178.015 176.600 -0.082 0.000 1.037 217 K CA 0.655 56.877 56.287 -0.109 0.000 1.014 217 K CB 0.340 32.787 32.500 -0.088 0.000 0.815 217 K HN 0.054 nan 8.250 nan 0.000 0.507 218 A N 0.573 123.341 122.820 -0.087 0.000 1.982 218 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 218 A C 0.266 177.815 177.584 -0.059 0.000 1.457 218 A CA 0.516 52.516 52.037 -0.062 0.000 0.654 218 A CB -0.433 18.534 19.000 -0.056 0.000 1.150 218 A HN 0.243 nan 8.150 nan 0.000 0.509 219 D N 0.000 120.359 120.400 -0.068 0.000 6.856 219 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 219 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 219 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683