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 2oah_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.653 176.600 0.089 0.000 1.382 1 E CA 0.000 56.441 56.400 0.069 0.000 0.976 1 E CB 0.000 29.749 29.700 0.081 0.000 0.812 2 M N 1.141 120.785 119.600 0.074 0.000 2.509 2 M HA 0.200 4.678 4.480 -0.004 0.000 0.250 2 M C 0.385 176.717 176.300 0.054 0.000 1.132 2 M CA 0.206 55.556 55.300 0.084 0.000 1.080 2 M CB 1.010 33.664 32.600 0.090 0.000 1.408 2 M HN -0.154 nan 8.290 nan 0.000 0.484 3 V N 2.517 122.448 119.914 0.029 0.000 2.655 3 V HA -0.051 4.067 4.120 -0.004 0.000 0.300 3 V C 0.256 176.341 176.094 -0.015 0.000 1.044 3 V CA 0.424 62.728 62.300 0.006 0.000 1.095 3 V CB 0.469 32.287 31.823 -0.008 0.000 0.952 3 V HN 0.513 nan 8.190 nan 0.000 0.485 4 D N 2.765 123.155 120.400 -0.018 0.000 2.981 4 D HA -0.162 4.476 4.640 -0.004 0.000 0.223 4 D C 0.862 177.124 176.300 -0.064 0.000 1.151 4 D CA 1.210 55.188 54.000 -0.037 0.000 0.827 4 D CB -1.066 39.705 40.800 -0.049 0.000 1.101 4 D HN 0.923 nan 8.370 nan 0.000 0.426 5 N N 0.122 118.801 118.700 -0.036 0.000 2.383 5 N HA -0.000 4.737 4.740 -0.004 0.000 0.192 5 N C 0.370 175.866 175.510 -0.024 0.000 1.141 5 N CA 0.174 53.203 53.050 -0.036 0.000 0.851 5 N CB 0.200 38.721 38.487 0.056 0.000 0.976 5 N HN 0.350 nan 8.380 nan 0.000 0.465 6 L N -0.142 121.058 121.223 -0.039 0.000 2.330 6 L HA 0.608 4.945 4.340 -0.004 0.000 0.271 6 L C -0.053 176.730 176.870 -0.144 0.000 1.013 6 L CA -0.994 53.805 54.840 -0.069 0.000 0.816 6 L CB 1.588 43.652 42.059 0.009 0.000 1.287 6 L HN -0.116 nan 8.230 nan 0.000 0.435 7 R N 0.167 120.423 120.500 -0.407 0.000 2.836 7 R HA 0.899 5.237 4.340 -0.004 0.000 0.269 7 R C -0.414 175.449 176.300 -0.729 0.000 1.010 7 R CA -0.047 55.735 56.100 -0.530 0.000 0.930 7 R CB 1.949 31.880 30.300 -0.614 0.000 1.218 7 R HN 0.856 nan 8.270 nan 0.000 0.473 8 G N 0.739 109.266 108.800 -0.455 0.000 2.373 8 G HA2 0.033 3.991 3.960 -0.004 0.000 0.634 8 G HA3 0.033 3.991 3.960 -0.004 0.000 0.634 8 G C -1.528 172.968 174.900 -0.674 0.000 1.267 8 G CA -0.747 44.109 45.100 -0.406 0.000 1.008 8 G HN 0.463 nan 8.290 nan 0.000 0.497 9 K N -1.163 118.815 120.400 -0.703 0.000 2.499 9 K HA 0.650 4.968 4.320 -0.004 0.000 0.277 9 K C 1.493 177.833 176.600 -0.434 0.000 1.025 9 K CA -0.260 55.667 56.287 -0.601 0.000 0.900 9 K CB 1.706 34.084 32.500 -0.202 0.000 1.494 9 K HN 0.819 nan 8.250 nan 0.000 0.442 10 S N -0.560 115.104 115.700 -0.060 0.000 2.402 10 S HA -0.113 4.355 4.470 -0.004 0.000 0.229 10 S C 1.795 176.439 174.600 0.074 0.000 1.021 10 S CA 1.288 59.571 58.200 0.139 0.000 0.974 10 S CB -0.534 62.774 63.200 0.179 0.000 0.800 10 S HN 0.803 nan 8.310 nan 0.000 0.484 11 G N 0.700 109.520 108.800 0.033 0.000 2.403 11 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.216 11 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.216 11 G C 1.507 176.435 174.900 0.047 0.000 1.154 11 G CA 0.499 45.621 45.100 0.037 0.000 0.784 11 G HN 0.609 nan 8.290 nan 0.000 0.538 12 Q N -0.846 118.981 119.800 0.045 0.000 2.317 12 Q HA 0.387 4.725 4.340 -0.004 0.000 0.220 12 Q C 0.700 176.870 176.000 0.282 0.000 0.873 12 Q CA 0.276 56.152 55.803 0.121 0.000 0.936 12 Q CB 1.299 30.078 28.738 0.068 0.000 1.105 12 Q HN 0.473 nan 8.270 nan 0.000 0.520 13 G N 0.421 109.298 108.800 0.129 0.000 2.576 13 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.686 13 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.686 13 G C -1.516 173.387 174.900 0.006 0.000 1.242 13 G CA -1.015 44.145 45.100 0.101 0.000 0.819 13 G HN 0.087 nan 8.290 nan 0.000 0.655 14 Y N 0.444 120.740 120.300 -0.007 0.000 2.342 14 Y HA 0.692 5.240 4.550 -0.004 0.000 0.334 14 Y C 0.741 176.602 175.900 -0.066 0.000 1.067 14 Y CA -0.036 58.022 58.100 -0.070 0.000 1.128 14 Y CB 1.675 40.083 38.460 -0.086 0.000 1.200 14 Y HN 0.794 nan 8.280 nan 0.000 0.464 15 Y N 0.132 120.475 120.300 0.071 0.000 2.581 15 Y HA 0.818 5.365 4.550 -0.004 0.000 0.345 15 Y C -1.787 174.138 175.900 0.042 0.000 1.036 15 Y CA -1.693 56.411 58.100 0.005 0.000 1.042 15 Y CB 0.951 39.437 38.460 0.044 0.000 1.289 15 Y HN 0.422 nan 8.280 nan 0.000 0.471 16 V N 1.541 121.575 119.914 0.200 0.000 2.914 16 V HA 0.441 4.558 4.120 -0.004 0.000 0.314 16 V C -0.823 175.376 176.094 0.174 0.000 1.084 16 V CA -0.862 61.516 62.300 0.131 0.000 0.963 16 V CB 2.108 33.949 31.823 0.029 0.000 1.025 16 V HN 0.953 nan 8.190 nan 0.000 0.432 17 E N 5.085 125.387 120.200 0.171 0.000 2.338 17 E HA 0.459 4.807 4.350 -0.004 0.000 0.272 17 E C -0.852 175.779 176.600 0.052 0.000 1.029 17 E CA -0.034 56.450 56.400 0.141 0.000 0.872 17 E CB 1.232 31.038 29.700 0.176 0.000 1.015 17 E HN 0.543 nan 8.360 nan 0.000 0.417 18 M N 1.703 121.320 119.600 0.029 0.000 2.386 18 M HA 0.226 4.704 4.480 -0.004 0.000 0.293 18 M C -0.693 175.609 176.300 0.004 0.000 1.120 18 M CA -0.828 54.457 55.300 -0.026 0.000 0.909 18 M CB 2.415 34.969 32.600 -0.077 0.000 1.661 18 M HN 0.421 nan 8.290 nan 0.000 0.452 19 T N 0.704 115.254 114.554 -0.007 0.000 2.771 19 T HA 0.718 5.066 4.350 -0.004 0.000 0.281 19 T C -0.341 174.372 174.700 0.022 0.000 0.982 19 T CA -0.755 61.349 62.100 0.007 0.000 0.978 19 T CB 0.886 69.754 68.868 -0.001 0.000 0.930 19 T HN 0.588 nan 8.240 nan 0.000 0.447 20 V N 0.373 120.296 119.914 0.015 0.000 2.864 20 V HA 0.997 5.115 4.120 -0.004 0.000 0.314 20 V C 0.602 176.747 176.094 0.084 0.000 1.073 20 V CA 0.133 62.442 62.300 0.015 0.000 0.956 20 V CB 0.666 32.384 31.823 -0.176 0.000 1.023 20 V HN 1.786 nan 8.190 nan 0.000 0.435 21 G N 2.059 110.946 108.800 0.144 0.000 2.796 21 G HA2 0.139 4.097 3.960 -0.004 0.000 0.226 21 G HA3 0.139 4.097 3.960 -0.004 0.000 0.226 21 G C -0.153 174.822 174.900 0.124 0.000 1.381 21 G CA 0.023 45.239 45.100 0.195 0.000 0.867 21 G HN 2.238 nan 8.290 nan 0.000 0.552 22 S N 1.118 116.887 115.700 0.115 0.000 2.677 22 S HA 0.740 5.208 4.470 -0.004 0.000 0.283 22 S C -2.257 172.380 174.600 0.062 0.000 1.159 22 S CA -0.202 58.043 58.200 0.074 0.000 1.001 22 S CB 2.116 65.354 63.200 0.065 0.000 1.032 22 S HN 0.758 nan 8.310 nan 0.000 0.487 23 P HA 0.278 nan 4.420 nan 0.000 0.271 23 P C -2.794 174.532 177.300 0.044 0.000 1.244 23 P CA -1.289 61.832 63.100 0.035 0.000 0.793 23 P CB -1.040 30.672 31.700 0.021 0.000 0.984 24 P HA 0.065 nan 4.420 nan 0.000 0.262 24 P C -0.521 176.798 177.300 0.032 0.000 1.182 24 P CA 0.850 63.970 63.100 0.033 0.000 0.761 24 P CB 0.080 31.791 31.700 0.017 0.000 0.795 25 Q N 1.654 121.480 119.800 0.044 0.000 2.490 25 Q HA 0.257 4.595 4.340 -0.004 0.000 0.255 25 Q C -0.762 175.252 176.000 0.023 0.000 0.997 25 Q CA -0.334 55.494 55.803 0.041 0.000 0.709 25 Q CB 1.302 30.099 28.738 0.099 0.000 1.255 25 Q HN 0.340 nan 8.270 nan 0.000 0.486 26 T N 3.453 118.015 114.554 0.014 0.000 2.806 26 T HA 0.565 4.912 4.350 -0.004 0.000 0.290 26 T C -0.149 174.563 174.700 0.020 0.000 0.966 26 T CA -0.145 61.965 62.100 0.017 0.000 1.060 26 T CB 0.519 69.400 68.868 0.021 0.000 0.927 26 T HN 0.324 nan 8.240 nan 0.000 0.485 27 L N 2.937 124.178 121.223 0.030 0.000 2.350 27 L HA 0.493 4.831 4.340 -0.004 0.000 0.260 27 L C 0.053 176.965 176.870 0.069 0.000 1.015 27 L CA -1.088 53.775 54.840 0.037 0.000 0.821 27 L CB 2.099 44.173 42.059 0.025 0.000 1.370 27 L HN 0.546 nan 8.230 nan 0.000 0.416 28 N N 1.812 120.550 118.700 0.062 0.000 2.419 28 N HA 0.479 5.217 4.740 -0.004 0.000 0.264 28 N C -1.186 174.406 175.510 0.136 0.000 1.031 28 N CA -0.512 52.589 53.050 0.085 0.000 0.951 28 N CB 1.138 39.527 38.487 -0.163 0.000 1.101 28 N HN 0.230 nan 8.380 nan 0.000 0.488 29 I N 2.977 123.650 120.570 0.171 0.000 2.465 29 I HA 0.220 4.388 4.170 -0.004 0.000 0.291 29 I C -0.081 176.043 176.117 0.012 0.000 1.014 29 I CA -0.865 60.506 61.300 0.119 0.000 1.093 29 I CB 1.438 39.505 38.000 0.111 0.000 1.267 29 I HN 0.404 nan 8.210 nan 0.000 0.431 30 L N 7.431 128.497 121.223 -0.262 0.000 2.462 30 L HA 0.166 4.504 4.340 -0.004 0.000 0.272 30 L C -0.178 176.525 176.870 -0.279 0.000 1.166 30 L CA 0.312 54.831 54.840 -0.535 0.000 0.880 30 L CB 0.727 42.016 42.059 -1.283 0.000 1.142 30 L HN 0.338 nan 8.230 nan 0.000 0.473 31 V N 5.164 124.965 119.914 -0.188 0.000 2.372 31 V HA 0.214 4.332 4.120 -0.004 0.000 0.261 31 V C -0.294 175.703 176.094 -0.161 0.000 1.055 31 V CA -0.249 61.952 62.300 -0.166 0.000 0.930 31 V CB 0.685 32.431 31.823 -0.128 0.000 1.031 31 V HN 0.780 nan 8.190 nan 0.000 0.479 32 D N 3.342 123.651 120.400 -0.152 0.000 2.440 32 D HA 0.227 4.865 4.640 -0.004 0.000 0.252 32 D C 1.100 177.375 176.300 -0.042 0.000 1.180 32 D CA -0.235 53.712 54.000 -0.088 0.000 0.894 32 D CB 1.707 42.464 40.800 -0.071 0.000 1.111 32 D HN 0.570 nan 8.370 nan 0.000 0.544 33 T N -0.121 114.412 114.554 -0.034 0.000 3.148 33 T HA 0.154 4.502 4.350 -0.004 0.000 0.253 33 T C 1.470 176.316 174.700 0.243 0.000 1.134 33 T CA 0.259 62.397 62.100 0.063 0.000 1.051 33 T CB 0.183 68.981 68.868 -0.116 0.000 0.959 33 T HN 0.288 nan 8.240 nan 0.000 0.525 34 G N 0.784 109.696 108.800 0.187 0.000 3.233 34 G HA2 0.435 4.393 3.960 -0.004 0.000 0.234 34 G HA3 0.435 4.393 3.960 -0.004 0.000 0.234 34 G C 0.326 175.400 174.900 0.289 0.000 1.137 34 G CA 0.132 45.398 45.100 0.275 0.000 0.763 34 G HN 0.770 nan 8.290 nan 0.000 0.549 35 S N -1.895 113.915 115.700 0.184 0.000 2.705 35 S HA 0.650 5.118 4.470 -0.004 0.000 0.280 35 S C -0.093 174.560 174.600 0.088 0.000 1.174 35 S CA -0.252 58.046 58.200 0.163 0.000 0.823 35 S CB 1.780 65.195 63.200 0.358 0.000 1.162 35 S HN -0.052 nan 8.310 nan 0.000 0.487 36 S N 0.198 115.950 115.700 0.086 0.000 2.937 36 S HA 0.392 4.859 4.470 -0.004 0.000 0.252 36 S C -0.666 174.026 174.600 0.153 0.000 1.022 36 S CA -0.475 57.773 58.200 0.081 0.000 1.079 36 S CB -0.403 62.813 63.200 0.027 0.000 1.035 36 S HN 0.673 nan 8.310 nan 0.000 0.594 37 N N 1.312 120.143 118.700 0.218 0.000 2.399 37 N HA 0.482 5.220 4.740 -0.004 0.000 0.295 37 N C -1.327 174.401 175.510 0.363 0.000 1.048 37 N CA -0.455 52.769 53.050 0.291 0.000 0.886 37 N CB 1.156 39.849 38.487 0.345 0.000 1.185 37 N HN 0.303 nan 8.380 nan 0.000 0.487 38 F N 2.054 122.096 119.950 0.153 0.000 2.405 38 F HA 0.696 5.221 4.527 -0.004 0.000 0.355 38 F C -0.443 175.386 175.800 0.048 0.000 1.121 38 F CA -0.620 57.424 58.000 0.073 0.000 1.112 38 F CB 0.422 39.457 39.000 0.059 0.000 1.126 38 F HN 0.472 nan 8.300 nan 0.000 0.481 39 A N 5.701 128.377 122.820 -0.239 0.000 2.549 39 A HA 0.721 5.039 4.320 -0.004 0.000 0.297 39 A C -1.551 175.748 177.584 -0.475 0.000 1.061 39 A CA -0.532 51.205 52.037 -0.500 0.000 0.690 39 A CB 1.697 20.277 19.000 -0.701 0.000 1.287 39 A HN 1.017 nan 8.150 nan 0.000 0.402 40 V N -0.503 119.144 119.914 -0.444 0.000 2.841 40 V HA 0.915 5.033 4.120 -0.004 0.000 0.310 40 V C 0.410 176.482 176.094 -0.036 0.000 1.090 40 V CA -0.235 61.949 62.300 -0.194 0.000 0.930 40 V CB 1.237 32.887 31.823 -0.287 0.000 1.014 40 V HN 1.806 nan 8.190 nan 0.000 0.425 41 G N 1.915 110.790 108.800 0.126 0.000 2.305 41 G HA2 0.495 4.453 3.960 -0.004 0.000 0.243 41 G HA3 0.495 4.453 3.960 -0.004 0.000 0.243 41 G C 0.557 175.517 174.900 0.099 0.000 1.288 41 G CA 0.182 45.342 45.100 0.100 0.000 0.901 41 G HN 1.963 nan 8.290 nan 0.000 0.516 42 A N 1.384 124.233 122.820 0.049 0.000 2.609 42 A HA 0.785 5.103 4.320 -0.004 0.000 0.286 42 A C 0.712 178.232 177.584 -0.106 0.000 1.138 42 A CA 0.739 52.822 52.037 0.076 0.000 0.960 42 A CB 0.104 19.117 19.000 0.023 0.000 1.208 42 A HN 1.895 nan 8.150 nan 0.000 0.541 43 A N 0.441 123.021 122.820 -0.401 0.000 2.612 43 A HA 0.765 5.083 4.320 -0.004 0.000 0.293 43 A C -3.228 173.767 177.584 -0.981 0.000 1.075 43 A CA -1.431 50.161 52.037 -0.742 0.000 0.680 43 A CB 0.854 19.666 19.000 -0.313 0.000 1.279 43 A HN 0.037 nan 8.150 nan 0.000 0.411 44 P HA 0.162 nan 4.420 nan 0.000 0.266 44 P C -0.950 176.211 177.300 -0.231 0.000 1.193 44 P CA 0.681 63.468 63.100 -0.522 0.000 0.770 44 P CB 0.369 31.907 31.700 -0.270 0.000 0.836 45 H N 2.254 121.170 119.070 -0.256 0.000 3.038 45 H HA 0.211 4.765 4.556 -0.004 0.000 0.362 45 H C -2.176 173.022 175.328 -0.217 0.000 1.167 45 H CA -1.546 54.356 56.048 -0.244 0.000 1.197 45 H CB 2.023 31.606 29.762 -0.299 0.000 1.840 45 H HN 0.056 nan 8.280 nan 0.000 0.540 46 P HA -0.094 nan 4.420 nan 0.000 0.217 46 P C 0.926 178.287 177.300 0.102 0.000 1.148 46 P CA 1.490 64.435 63.100 -0.258 0.000 0.834 46 P CB -0.012 31.385 31.700 -0.505 0.000 0.783 47 F N -2.110 117.909 119.950 0.114 0.000 2.727 47 F HA 0.182 4.707 4.527 -0.004 0.000 0.302 47 F C 0.823 176.408 175.800 -0.359 0.000 1.097 47 F CA -0.611 57.334 58.000 -0.092 0.000 1.330 47 F CB 0.231 39.212 39.000 -0.031 0.000 1.084 47 F HN -0.203 nan 8.300 nan 0.000 0.578 48 L N 0.554 121.691 121.223 -0.143 0.000 2.307 48 L HA 0.303 4.641 4.340 -0.004 0.000 0.284 48 L C 0.931 177.677 176.870 -0.207 0.000 1.023 48 L CA -0.710 53.945 54.840 -0.309 0.000 0.810 48 L CB 1.245 43.111 42.059 -0.321 0.000 1.231 48 L HN 0.093 nan 8.230 nan 0.000 0.423 49 H N 2.966 122.000 119.070 -0.060 0.000 2.497 49 H HA 0.128 4.682 4.556 -0.004 0.000 0.282 49 H C 0.233 175.546 175.328 -0.025 0.000 1.003 49 H CA 0.473 56.500 56.048 -0.035 0.000 1.307 49 H CB 0.468 30.195 29.762 -0.058 0.000 1.437 49 H HN 0.560 nan 8.280 nan 0.000 0.544 50 R N -0.726 119.817 120.500 0.071 0.000 2.752 50 R HA 0.431 4.769 4.340 -0.004 0.000 0.271 50 R C -1.729 174.595 176.300 0.040 0.000 1.026 50 R CA -0.991 55.098 56.100 -0.018 0.000 0.901 50 R CB 1.779 32.044 30.300 -0.058 0.000 1.243 50 R HN 0.021 nan 8.270 nan 0.000 0.463 51 Y N -2.303 117.976 120.300 -0.034 0.000 2.656 51 Y HA 0.481 5.029 4.550 -0.004 0.000 0.334 51 Y C -1.634 174.295 175.900 0.048 0.000 1.179 51 Y CA -1.700 56.384 58.100 -0.027 0.000 1.050 51 Y CB 0.644 39.065 38.460 -0.066 0.000 1.308 51 Y HN 0.595 nan 8.280 nan 0.000 0.456 52 Y N 2.766 123.111 120.300 0.076 0.000 2.496 52 Y HA 0.328 4.875 4.550 -0.004 0.000 0.334 52 Y C -0.478 175.439 175.900 0.028 0.000 1.080 52 Y CA -0.629 57.462 58.100 -0.015 0.000 1.355 52 Y CB 0.842 39.266 38.460 -0.059 0.000 1.193 52 Y HN 0.691 nan 8.280 nan 0.000 0.523 53 Q N 7.245 126.949 119.800 -0.159 0.000 2.506 53 Q HA 0.273 4.611 4.340 -0.004 0.000 0.242 53 Q C 0.945 176.657 176.000 -0.481 0.000 1.060 53 Q CA -0.429 55.227 55.803 -0.246 0.000 0.826 53 Q CB 0.969 29.622 28.738 -0.142 0.000 1.169 53 Q HN 0.811 nan 8.270 nan 0.000 0.521 54 R N 0.844 120.872 120.500 -0.786 0.000 2.105 54 R HA -0.237 4.101 4.340 -0.004 0.000 0.239 54 R C 1.501 177.572 176.300 -0.381 0.000 1.135 54 R CA 1.728 57.309 56.100 -0.866 0.000 0.967 54 R CB 0.107 29.716 30.300 -1.152 0.000 0.861 54 R HN 0.536 nan 8.270 nan 0.000 0.442 55 Q N 0.469 120.125 119.800 -0.239 0.000 2.291 55 Q HA -0.082 4.255 4.340 -0.004 0.000 0.206 55 Q C 1.594 177.554 176.000 -0.067 0.000 0.976 55 Q CA 1.071 56.811 55.803 -0.105 0.000 0.875 55 Q CB -0.228 28.468 28.738 -0.071 0.000 0.927 55 Q HN 0.364 nan 8.270 nan 0.000 0.450 56 L N -0.303 120.867 121.223 -0.089 0.000 2.558 56 L HA 0.157 4.495 4.340 -0.004 0.000 0.225 56 L C 0.654 177.520 176.870 -0.008 0.000 1.128 56 L CA -0.105 54.709 54.840 -0.043 0.000 0.868 56 L CB 0.209 42.239 42.059 -0.049 0.000 1.006 56 L HN 0.032 nan 8.230 nan 0.000 0.454 57 S N -0.387 115.311 115.700 -0.003 0.000 2.420 57 S HA 0.138 4.606 4.470 -0.004 0.000 0.313 57 S C 1.281 175.944 174.600 0.105 0.000 1.079 57 S CA -0.388 57.859 58.200 0.078 0.000 1.104 57 S CB 1.079 64.371 63.200 0.154 0.000 0.969 57 S HN 0.327 nan 8.310 nan 0.000 0.471 58 S N 3.207 118.957 115.700 0.084 0.000 2.447 58 S HA -0.110 4.357 4.470 -0.004 0.000 0.233 58 S C 1.528 176.183 174.600 0.092 0.000 1.006 58 S CA 1.317 59.562 58.200 0.076 0.000 0.957 58 S CB -0.791 62.440 63.200 0.051 0.000 0.773 58 S HN 0.842 nan 8.310 nan 0.000 0.507 59 T N -2.576 112.048 114.554 0.117 0.000 3.107 59 T HA 0.208 4.556 4.350 -0.004 0.000 0.249 59 T C 0.277 175.063 174.700 0.144 0.000 1.096 59 T CA -0.532 61.633 62.100 0.109 0.000 1.012 59 T CB -0.686 68.242 68.868 0.099 0.000 0.977 59 T HN 0.421 nan 8.240 nan 0.000 0.527 60 Y N 3.137 123.482 120.300 0.076 0.000 2.526 60 Y HA 0.394 4.942 4.550 -0.004 0.000 0.330 60 Y C 0.190 176.127 175.900 0.061 0.000 1.156 60 Y CA -1.068 57.086 58.100 0.090 0.000 1.419 60 Y CB 0.396 38.896 38.460 0.068 0.000 1.250 60 Y HN 0.044 nan 8.280 nan 0.000 0.540 61 R N 4.784 124.844 120.500 -0.732 0.000 2.409 61 R HA 0.168 4.506 4.340 -0.004 0.000 0.313 61 R C -1.435 174.384 176.300 -0.801 0.000 0.953 61 R CA -1.021 54.753 56.100 -0.543 0.000 0.849 61 R CB 1.059 31.212 30.300 -0.244 0.000 1.171 61 R HN 0.653 nan 8.270 nan 0.000 0.458 62 D N 3.093 123.188 120.400 -0.508 0.000 2.348 62 D HA 0.041 4.679 4.640 -0.004 0.000 0.253 62 D C 0.569 176.805 176.300 -0.107 0.000 1.161 62 D CA -0.057 53.804 54.000 -0.231 0.000 0.876 62 D CB 1.084 41.898 40.800 0.024 0.000 1.160 62 D HN 0.474 nan 8.370 nan 0.000 0.459 63 L N 3.532 124.730 121.223 -0.042 0.000 2.592 63 L HA 0.217 4.555 4.340 -0.004 0.000 0.227 63 L C 0.808 177.693 176.870 0.024 0.000 1.127 63 L CA -0.182 54.655 54.840 -0.005 0.000 0.884 63 L CB -0.186 41.885 42.059 0.020 0.000 1.065 63 L HN 0.500 nan 8.230 nan 0.000 0.457 64 R N 1.211 121.734 120.500 0.039 0.000 3.188 64 R HA -0.208 4.130 4.340 -0.004 0.000 0.247 64 R C -0.118 176.210 176.300 0.048 0.000 0.918 64 R CA 0.663 56.790 56.100 0.045 0.000 0.629 64 R CB -1.489 28.828 30.300 0.030 0.000 1.087 64 R HN 0.261 nan 8.270 nan 0.000 0.462 65 K N -0.161 120.278 120.400 0.064 0.000 2.550 65 K HA 0.392 4.710 4.320 -0.004 0.000 0.252 65 K C -0.139 176.513 176.600 0.086 0.000 0.943 65 K CA -0.113 56.213 56.287 0.065 0.000 0.806 65 K CB 1.712 34.248 32.500 0.059 0.000 1.289 65 K HN 0.181 nan 8.250 nan 0.000 0.435 66 G N 1.373 110.221 108.800 0.080 0.000 2.537 66 G HA2 0.533 4.491 3.960 -0.004 0.000 0.273 66 G HA3 0.533 4.491 3.960 -0.004 0.000 0.273 66 G C -1.199 173.769 174.900 0.113 0.000 1.189 66 G CA -0.475 44.686 45.100 0.102 0.000 0.881 66 G HN 0.418 nan 8.290 nan 0.000 0.535 67 V N 0.659 120.667 119.914 0.156 0.000 2.932 67 V HA 0.688 4.806 4.120 -0.004 0.000 0.307 67 V C -2.090 174.070 176.094 0.109 0.000 1.147 67 V CA -0.967 61.414 62.300 0.135 0.000 0.951 67 V CB 1.896 33.831 31.823 0.188 0.000 1.031 67 V HN 0.818 nan 8.190 nan 0.000 0.426 68 Y N 5.092 125.268 120.300 -0.206 0.000 2.373 68 Y HA 0.790 5.338 4.550 -0.004 0.000 0.336 68 Y C -1.136 174.381 175.900 -0.638 0.000 0.979 68 Y CA -0.605 57.266 58.100 -0.381 0.000 1.080 68 Y CB 2.180 40.505 38.460 -0.224 0.000 1.190 68 Y HN 0.495 nan 8.280 nan 0.000 0.446 69 V N 8.795 127.777 119.914 -1.553 0.000 2.482 69 V HA 0.482 4.600 4.120 -0.004 0.000 0.295 69 V C -2.559 172.610 176.094 -1.542 0.000 1.026 69 V CA -1.579 59.840 62.300 -1.469 0.000 0.856 69 V CB 1.760 32.574 31.823 -1.681 0.000 1.001 69 V HN 0.651 nan 8.190 nan 0.000 0.424 70 P HA 0.575 nan 4.420 nan 0.000 0.299 70 P C -1.704 175.217 177.300 -0.631 0.000 1.323 70 P CA -0.464 62.225 63.100 -0.685 0.000 0.896 70 P CB 1.871 33.400 31.700 -0.285 0.000 1.081 71 Y N -0.535 119.694 120.300 -0.119 0.000 2.730 71 Y HA 0.328 4.876 4.550 -0.004 0.000 0.325 71 Y C 2.284 178.194 175.900 0.016 0.000 1.132 71 Y CA -0.410 57.684 58.100 -0.011 0.000 1.206 71 Y CB 0.104 38.608 38.460 0.074 0.000 1.390 71 Y HN 0.174 nan 8.280 nan 0.000 0.555 72 T N -0.638 114.053 114.554 0.229 0.000 2.821 72 T HA -0.149 4.198 4.350 -0.004 0.000 0.267 72 T C 0.436 175.215 174.700 0.132 0.000 1.046 72 T CA 1.172 63.347 62.100 0.124 0.000 1.139 72 T CB -0.091 68.828 68.868 0.085 0.000 0.871 72 T HN 0.385 nan 8.240 nan 0.000 0.454 73 Q N 0.508 120.416 119.800 0.181 0.000 2.456 73 Q HA 0.471 4.808 4.340 -0.004 0.000 0.252 73 Q C -0.022 176.127 176.000 0.249 0.000 1.042 73 Q CA -0.257 55.646 55.803 0.165 0.000 0.766 73 Q CB 0.449 29.259 28.738 0.121 0.000 1.196 73 Q HN 0.474 nan 8.270 nan 0.000 0.504 74 G N 1.903 110.835 108.800 0.221 0.000 2.728 74 G HA2 0.172 4.130 3.960 -0.004 0.000 0.294 74 G HA3 0.172 4.130 3.960 -0.004 0.000 0.294 74 G C -1.145 173.886 174.900 0.219 0.000 1.342 74 G CA -0.495 44.761 45.100 0.259 0.000 0.866 74 G HN 1.191 nan 8.290 nan 0.000 0.534 75 A N -0.703 122.187 122.820 0.116 0.000 2.597 75 A HA 0.868 5.186 4.320 -0.004 0.000 0.292 75 A C -0.921 176.509 177.584 -0.257 0.000 1.057 75 A CA 0.343 52.223 52.037 -0.262 0.000 0.674 75 A CB 0.898 19.664 19.000 -0.391 0.000 1.278 75 A HN 2.428 nan 8.150 nan 0.000 0.416 76 W N -0.405 120.567 121.300 -0.547 0.000 3.118 76 W HA 0.813 5.472 4.660 -0.003 0.000 0.328 76 W C -0.662 175.640 176.519 -0.362 0.000 1.239 76 W CA -0.646 56.452 57.345 -0.412 0.000 1.176 76 W CB 1.471 30.607 29.460 -0.540 0.000 1.433 76 W HN 1.483 nan 8.180 nan 0.000 0.562 77 A N 1.158 124.181 122.820 0.339 0.000 2.374 77 A HA 0.995 5.313 4.320 -0.004 0.000 0.317 77 A C -0.327 177.530 177.584 0.455 0.000 1.094 77 A CA -0.033 52.219 52.037 0.359 0.000 0.765 77 A CB 1.635 20.821 19.000 0.309 0.000 1.268 77 A HN 1.366 nan 8.150 nan 0.000 0.438 78 G N -0.029 109.024 108.800 0.421 0.000 2.634 78 G HA2 0.613 4.571 3.960 -0.004 0.000 0.309 78 G HA3 0.613 4.571 3.960 -0.004 0.000 0.309 78 G C -1.659 173.371 174.900 0.218 0.000 1.299 78 G CA -0.607 44.662 45.100 0.282 0.000 0.798 78 G HN 0.687 nan 8.290 nan 0.000 0.490 79 E N -0.289 120.010 120.200 0.165 0.000 2.234 79 E HA 0.501 4.848 4.350 -0.004 0.000 0.266 79 E C -0.762 175.947 176.600 0.180 0.000 0.877 79 E CA -0.583 55.911 56.400 0.156 0.000 0.758 79 E CB 2.821 32.598 29.700 0.128 0.000 1.170 79 E HN 0.283 nan 8.360 nan 0.000 0.415 80 L N 1.778 123.106 121.223 0.174 0.000 2.399 80 L HA 0.744 5.081 4.340 -0.004 0.000 0.266 80 L C 0.658 177.637 176.870 0.181 0.000 1.114 80 L CA -0.125 54.819 54.840 0.173 0.000 0.804 80 L CB 1.090 43.230 42.059 0.136 0.000 1.146 80 L HN 0.746 nan 8.230 nan 0.000 0.451 81 G N 0.074 108.979 108.800 0.174 0.000 2.488 81 G HA2 0.543 4.500 3.960 -0.004 0.000 0.301 81 G HA3 0.543 4.500 3.960 -0.004 0.000 0.301 81 G C -1.322 173.611 174.900 0.055 0.000 1.339 81 G CA -0.067 45.052 45.100 0.031 0.000 0.803 81 G HN 0.601 nan 8.290 nan 0.000 0.482 82 T N -2.002 112.501 114.554 -0.085 0.000 2.906 82 T HA 0.786 5.134 4.350 -0.004 0.000 0.295 82 T C -1.501 173.251 174.700 0.087 0.000 1.075 82 T CA -0.615 61.514 62.100 0.047 0.000 1.005 82 T CB 2.960 71.838 68.868 0.017 0.000 1.136 82 T HN 0.707 nan 8.240 nan 0.000 0.498 83 D N -0.173 120.334 120.400 0.179 0.000 2.692 83 D HA 0.336 4.974 4.640 -0.004 0.000 0.290 83 D C -0.939 175.465 176.300 0.173 0.000 1.281 83 D CA -0.663 53.468 54.000 0.217 0.000 0.804 83 D CB 1.723 42.751 40.800 0.380 0.000 1.331 83 D HN 0.695 nan 8.370 nan 0.000 0.432 84 L N 0.749 122.061 121.223 0.149 0.000 2.397 84 L HA 0.519 4.856 4.340 -0.004 0.000 0.271 84 L C -0.171 176.777 176.870 0.130 0.000 1.148 84 L CA -0.475 54.434 54.840 0.115 0.000 0.825 84 L CB 0.976 43.086 42.059 0.085 0.000 1.117 84 L HN 0.080 nan 8.230 nan 0.000 0.456 85 V N 1.945 121.939 119.914 0.133 0.000 2.733 85 V HA 0.486 4.604 4.120 -0.004 0.000 0.306 85 V C -0.443 175.715 176.094 0.107 0.000 1.084 85 V CA -0.432 61.951 62.300 0.138 0.000 0.905 85 V CB 2.081 34.039 31.823 0.226 0.000 1.010 85 V HN 0.844 nan 8.190 nan 0.000 0.424 86 S N 4.204 119.933 115.700 0.048 0.000 2.599 86 S HA 0.750 5.218 4.470 -0.004 0.000 0.287 86 S C -0.776 173.814 174.600 -0.018 0.000 1.105 86 S CA -0.605 57.610 58.200 0.025 0.000 0.899 86 S CB 2.074 65.277 63.200 0.004 0.000 1.100 86 S HN 0.568 nan 8.310 nan 0.000 0.482 87 I N 2.751 123.309 120.570 -0.020 0.000 2.437 87 I HA 0.276 4.443 4.170 -0.004 0.000 0.279 87 I C -2.006 174.069 176.117 -0.071 0.000 1.028 87 I CA -2.270 59.003 61.300 -0.045 0.000 1.142 87 I CB 1.759 39.743 38.000 -0.025 0.000 1.266 87 I HN 0.389 nan 8.210 nan 0.000 0.461 88 P HA -0.211 nan 4.420 nan 0.000 0.217 88 P C 0.744 177.781 177.300 -0.440 0.000 1.158 88 P CA 1.681 64.587 63.100 -0.323 0.000 0.887 88 P CB 0.042 31.473 31.700 -0.449 0.000 0.792 89 H N -1.868 117.213 119.070 0.018 0.000 2.488 89 H HA 0.462 5.016 4.556 -0.004 0.000 0.294 89 H C 1.155 176.498 175.328 0.024 0.000 1.088 89 H CA 0.196 56.256 56.048 0.020 0.000 1.086 89 H CB -0.037 29.738 29.762 0.021 0.000 1.569 89 H HN 0.132 nan 8.280 nan 0.000 0.548 90 G N 1.225 110.062 108.800 0.062 0.000 3.211 90 G HA2 0.286 4.244 3.960 -0.004 0.000 0.167 90 G HA3 0.286 4.244 3.960 -0.004 0.000 0.167 90 G C -2.376 172.552 174.900 0.048 0.000 1.212 90 G CA -1.184 43.955 45.100 0.066 0.000 0.928 90 G HN -0.057 nan 8.290 nan 0.000 0.607 91 P HA 0.080 nan 4.420 nan 0.000 0.269 91 P C -0.808 176.496 177.300 0.007 0.000 1.215 91 P CA -0.141 62.975 63.100 0.027 0.000 0.780 91 P CB 0.882 32.591 31.700 0.015 0.000 0.898 92 N N 1.857 120.558 118.700 0.002 0.000 3.245 92 N HA 0.242 4.980 4.740 -0.004 0.000 0.296 92 N C -0.540 174.957 175.510 -0.021 0.000 1.254 92 N CA -0.303 52.742 53.050 -0.009 0.000 1.190 92 N CB -0.943 37.543 38.487 -0.002 0.000 1.460 92 N HN 0.240 nan 8.380 nan 0.000 0.538 93 V N -1.988 117.910 119.914 -0.026 0.000 3.206 93 V HA 0.741 4.859 4.120 -0.004 0.000 0.305 93 V C -0.388 175.690 176.094 -0.027 0.000 1.257 93 V CA -0.807 61.468 62.300 -0.042 0.000 1.057 93 V CB 1.852 33.633 31.823 -0.069 0.000 1.075 93 V HN 0.089 nan 8.190 nan 0.000 0.443 94 T N 1.566 116.101 114.554 -0.032 0.000 2.921 94 T HA 0.764 5.112 4.350 -0.004 0.000 0.297 94 T C -0.573 174.114 174.700 -0.022 0.000 1.013 94 T CA -0.206 61.889 62.100 -0.008 0.000 0.990 94 T CB 1.461 70.329 68.868 -0.000 0.000 1.023 94 T HN 1.695 nan 8.240 nan 0.000 0.447 95 V N 1.053 120.965 119.914 -0.003 0.000 3.074 95 V HA 0.783 4.901 4.120 -0.004 0.000 0.314 95 V C -0.522 175.587 176.094 0.025 0.000 1.117 95 V CA -1.585 60.696 62.300 -0.032 0.000 1.014 95 V CB 2.073 33.818 31.823 -0.131 0.000 1.057 95 V HN 0.846 nan 8.190 nan 0.000 0.438 96 R N 1.673 122.180 120.500 0.011 0.000 2.215 96 R HA 0.801 5.138 4.340 -0.004 0.000 0.336 96 R C -0.330 176.006 176.300 0.059 0.000 0.996 96 R CA 0.261 56.391 56.100 0.049 0.000 0.847 96 R CB 0.833 31.150 30.300 0.028 0.000 1.127 96 R HN 1.265 nan 8.270 nan 0.000 0.465 97 A N 3.940 126.844 122.820 0.141 0.000 2.386 97 A HA 0.468 4.786 4.320 -0.004 0.000 0.308 97 A C -0.908 176.815 177.584 0.232 0.000 1.128 97 A CA -1.068 51.083 52.037 0.189 0.000 0.789 97 A CB 1.171 20.376 19.000 0.342 0.000 1.325 97 A HN 0.772 nan 8.150 nan 0.000 0.437 98 N N 0.196 119.034 118.700 0.231 0.000 2.518 98 N HA 0.442 5.180 4.740 -0.004 0.000 0.266 98 N C -0.886 174.801 175.510 0.296 0.000 1.196 98 N CA 0.590 53.769 53.050 0.216 0.000 0.947 98 N CB 0.637 39.235 38.487 0.184 0.000 1.098 98 N HN 0.509 nan 8.380 nan 0.000 0.450 99 I N 0.581 121.274 120.570 0.205 0.000 2.607 99 I HA 0.338 4.506 4.170 -0.004 0.000 0.290 99 I C -0.535 175.617 176.117 0.058 0.000 1.129 99 I CA -1.020 60.314 61.300 0.057 0.000 1.042 99 I CB 2.021 40.011 38.000 -0.016 0.000 1.242 99 I HN 0.351 nan 8.210 nan 0.000 0.421 100 A N 4.574 127.359 122.820 -0.059 0.000 2.260 100 A HA 0.820 5.137 4.320 -0.004 0.000 0.308 100 A C 0.069 177.565 177.584 -0.145 0.000 1.254 100 A CA -0.471 51.557 52.037 -0.016 0.000 0.874 100 A CB 0.860 19.891 19.000 0.053 0.000 1.153 100 A HN 0.817 nan 8.150 nan 0.000 0.527 101 A N 3.777 126.594 122.820 -0.005 0.000 2.279 101 A HA 0.556 4.873 4.320 -0.004 0.000 0.306 101 A C 0.019 177.558 177.584 -0.075 0.000 1.300 101 A CA -0.343 51.693 52.037 -0.002 0.000 0.925 101 A CB -0.384 18.641 19.000 0.041 0.000 1.152 101 A HN 0.763 nan 8.150 nan 0.000 0.544 102 I N 3.636 124.100 120.570 -0.177 0.000 2.436 102 I HA 0.055 4.223 4.170 -0.004 0.000 0.289 102 I C 1.548 177.673 176.117 0.013 0.000 1.083 102 I CA 0.268 61.474 61.300 -0.156 0.000 1.372 102 I CB 0.948 38.792 38.000 -0.259 0.000 1.408 102 I HN 0.855 nan 8.210 nan 0.000 0.516 103 T N 1.315 115.909 114.554 0.066 0.000 3.015 103 T HA 0.256 4.604 4.350 -0.004 0.000 0.250 103 T C 0.570 175.325 174.700 0.092 0.000 1.057 103 T CA 0.014 62.148 62.100 0.055 0.000 1.066 103 T CB 0.481 69.379 68.868 0.049 0.000 0.959 103 T HN 0.438 nan 8.240 nan 0.000 0.488 104 E N 1.199 121.489 120.200 0.151 0.000 2.366 104 E HA 0.609 4.957 4.350 -0.004 0.000 0.278 104 E C -1.283 175.449 176.600 0.219 0.000 0.923 104 E CA -0.520 55.981 56.400 0.169 0.000 0.761 104 E CB 2.394 32.177 29.700 0.138 0.000 1.231 104 E HN 0.425 nan 8.360 nan 0.000 0.443 105 S N 0.284 116.122 115.700 0.230 0.000 2.565 105 S HA 0.610 5.078 4.470 -0.004 0.000 0.269 105 S C -1.602 173.124 174.600 0.209 0.000 1.153 105 S CA -0.976 57.358 58.200 0.224 0.000 0.835 105 S CB 2.370 65.710 63.200 0.233 0.000 1.122 105 S HN 0.355 nan 8.310 nan 0.000 0.462 106 D N 0.381 120.892 120.400 0.184 0.000 2.575 106 D HA 0.416 5.053 4.640 -0.004 0.000 0.250 106 D C -0.795 175.622 176.300 0.195 0.000 1.279 106 D CA -0.400 53.701 54.000 0.169 0.000 0.925 106 D CB 0.718 41.596 40.800 0.130 0.000 1.261 106 D HN 0.716 nan 8.370 nan 0.000 0.567 107 K N 2.230 122.754 120.400 0.206 0.000 3.071 107 K HA -0.255 4.062 4.320 -0.004 0.000 0.265 107 K C 0.037 176.785 176.600 0.246 0.000 1.060 107 K CA 0.560 56.973 56.287 0.211 0.000 0.767 107 K CB -1.317 31.283 32.500 0.166 0.000 1.241 107 K HN 0.446 nan 8.250 nan 0.000 0.486 108 F N 0.278 120.258 119.950 0.049 0.000 2.387 108 F HA 0.265 4.789 4.527 -0.004 0.000 0.278 108 F C 0.686 176.426 175.800 -0.100 0.000 1.010 108 F CA -0.001 57.974 58.000 -0.042 0.000 1.236 108 F CB 0.221 39.117 39.000 -0.173 0.000 1.137 108 F HN -0.048 nan 8.300 nan 0.000 0.604 109 F N 2.130 121.981 119.950 -0.164 0.000 2.518 109 F HA 0.227 4.752 4.527 -0.003 0.000 0.359 109 F C 0.099 175.745 175.800 -0.256 0.000 1.118 109 F CA -0.012 57.675 58.000 -0.522 0.000 1.287 109 F CB 0.171 38.886 39.000 -0.474 0.000 1.132 109 F HN -0.225 nan 8.300 nan 0.000 0.587 110 I N 2.731 123.062 120.570 -0.399 0.000 2.378 110 I HA 0.134 4.302 4.170 -0.004 0.000 0.291 110 I C 0.054 175.834 176.117 -0.562 0.000 0.992 110 I CA -0.600 60.491 61.300 -0.348 0.000 1.154 110 I CB 1.280 39.101 38.000 -0.298 0.000 1.315 110 I HN 0.599 nan 8.210 nan 0.000 0.448 111 N N 4.597 122.724 118.700 -0.956 0.000 2.411 111 N HA 0.037 4.775 4.740 -0.004 0.000 0.261 111 N C 1.087 176.271 175.510 -0.544 0.000 1.248 111 N CA 1.069 53.434 53.050 -1.141 0.000 0.885 111 N CB 0.477 38.063 38.487 -1.500 0.000 1.062 111 N HN 1.002 nan 8.380 nan 0.000 0.471 112 G N 1.614 110.178 108.800 -0.394 0.000 2.179 112 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.260 112 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.260 112 G C 0.899 175.693 174.900 -0.177 0.000 0.977 112 G CA 0.636 45.608 45.100 -0.213 0.000 0.641 112 G HN 0.750 nan 8.290 nan 0.000 0.533 113 S N -0.036 115.486 115.700 -0.298 0.000 2.453 113 S HA 0.035 4.503 4.470 -0.004 0.000 0.231 113 S C 1.366 175.858 174.600 -0.180 0.000 1.005 113 S CA 1.324 59.382 58.200 -0.236 0.000 0.949 113 S CB -0.177 62.689 63.200 -0.558 0.000 0.774 113 S HN 1.618 nan 8.310 nan 0.000 0.510 114 N N 0.513 119.041 118.700 -0.287 0.000 2.878 114 N HA -0.119 4.618 4.740 -0.004 0.000 0.247 114 N C -0.445 174.778 175.510 -0.478 0.000 1.021 114 N CA 1.437 54.332 53.050 -0.258 0.000 0.873 114 N CB -1.846 36.565 38.487 -0.127 0.000 1.128 114 N HN 0.887 nan 8.380 nan 0.000 0.571 115 W N -0.642 120.386 121.300 -0.454 0.000 2.689 115 W HA 0.696 5.354 4.660 -0.004 0.000 0.340 115 W C 0.080 176.494 176.519 -0.175 0.000 1.060 115 W CA -0.660 56.447 57.345 -0.398 0.000 1.218 115 W CB 0.604 29.885 29.460 -0.299 0.000 1.410 115 W HN -0.062 nan 8.180 nan 0.000 0.528 116 E N 1.495 121.824 120.200 0.215 0.000 2.562 116 E HA 0.336 4.684 4.350 -0.004 0.000 0.214 116 E C 0.627 177.463 176.600 0.393 0.000 0.979 116 E CA 0.031 56.495 56.400 0.105 0.000 1.002 116 E CB 1.433 31.111 29.700 -0.036 0.000 1.048 116 E HN 0.627 nan 8.360 nan 0.000 0.488 117 G N 0.113 109.234 108.800 0.536 0.000 2.721 117 G HA2 0.670 4.628 3.960 -0.004 0.000 0.296 117 G HA3 0.670 4.628 3.960 -0.004 0.000 0.296 117 G C -1.716 173.347 174.900 0.272 0.000 1.383 117 G CA -0.692 44.640 45.100 0.386 0.000 0.788 117 G HN 0.069 nan 8.290 nan 0.000 0.500 118 I N -0.369 120.311 120.570 0.184 0.000 2.619 118 I HA 0.604 4.772 4.170 -0.004 0.000 0.292 118 I C -1.702 174.537 176.117 0.204 0.000 1.100 118 I CA -1.138 60.214 61.300 0.086 0.000 1.043 118 I CB 2.145 40.266 38.000 0.201 0.000 1.239 118 I HN 0.449 nan 8.210 nan 0.000 0.420 119 L N 7.973 129.238 121.223 0.070 0.000 2.297 119 L HA 0.627 4.965 4.340 -0.004 0.000 0.277 119 L C 0.068 176.941 176.870 0.004 0.000 1.040 119 L CA -0.063 54.793 54.840 0.027 0.000 0.867 119 L CB 0.891 42.820 42.059 -0.217 0.000 1.244 119 L HN 0.637 nan 8.230 nan 0.000 0.433 120 G N 5.161 114.030 108.800 0.116 0.000 2.372 120 G HA2 0.330 4.288 3.960 -0.004 0.000 0.286 120 G HA3 0.330 4.288 3.960 -0.004 0.000 0.286 120 G C 0.513 175.436 174.900 0.039 0.000 1.153 120 G CA -0.354 44.806 45.100 0.101 0.000 0.985 120 G HN 0.745 nan 8.290 nan 0.000 0.429 121 L N 1.992 123.193 121.223 -0.037 0.000 2.592 121 L HA 0.235 4.573 4.340 -0.004 0.000 0.227 121 L C 1.964 178.825 176.870 -0.014 0.000 1.127 121 L CA -0.112 54.665 54.840 -0.105 0.000 0.884 121 L CB -0.093 41.731 42.059 -0.391 0.000 1.065 121 L HN 0.585 nan 8.230 nan 0.000 0.457 122 A N -0.862 121.934 122.820 -0.041 0.000 2.260 122 A HA 0.365 4.683 4.320 -0.004 0.000 0.278 122 A C -0.574 176.788 177.584 -0.369 0.000 1.269 122 A CA -0.152 51.692 52.037 -0.322 0.000 0.824 122 A CB 0.016 18.896 19.000 -0.201 0.000 1.238 122 A HN 0.093 nan 8.150 nan 0.000 0.507 123 Y N -1.712 118.480 120.300 -0.181 0.000 2.326 123 Y HA 0.415 4.963 4.550 -0.003 0.000 0.324 123 Y C 1.705 177.593 175.900 -0.020 0.000 1.291 123 Y CA 0.216 58.279 58.100 -0.062 0.000 1.348 123 Y CB 0.699 39.127 38.460 -0.053 0.000 1.294 123 Y HN 0.664 nan 8.280 nan 0.000 0.525 124 A N 0.480 123.423 122.820 0.204 0.000 1.986 124 A HA -0.264 4.053 4.320 -0.004 0.000 0.220 124 A C 2.013 179.653 177.584 0.093 0.000 1.171 124 A CA 2.018 54.128 52.037 0.123 0.000 0.640 124 A CB -0.870 18.198 19.000 0.114 0.000 0.811 124 A HN 0.963 nan 8.150 nan 0.000 0.451 125 E N 0.246 120.514 120.200 0.112 0.000 2.130 125 E HA -0.202 4.146 4.350 -0.004 0.000 0.196 125 E C 1.533 178.178 176.600 0.075 0.000 0.998 125 E CA 1.658 58.113 56.400 0.092 0.000 0.806 125 E CB -0.300 29.475 29.700 0.125 0.000 0.738 125 E HN 0.832 nan 8.360 nan 0.000 0.459 126 I N -2.410 118.177 120.570 0.027 0.000 3.904 126 I HA 0.416 4.584 4.170 -0.004 0.000 0.333 126 I C 0.503 176.592 176.117 -0.046 0.000 1.361 126 I CA -0.588 60.680 61.300 -0.053 0.000 1.116 126 I CB 0.343 38.160 38.000 -0.304 0.000 1.028 126 I HN -0.052 nan 8.210 nan 0.000 0.398 127 A N 1.871 124.693 122.820 0.003 0.000 2.332 127 A HA 0.649 4.967 4.320 -0.004 0.000 0.258 127 A C 0.085 177.672 177.584 0.005 0.000 1.087 127 A CA -0.383 51.666 52.037 0.020 0.000 0.802 127 A CB 0.480 19.515 19.000 0.059 0.000 1.042 127 A HN 0.368 nan 8.150 nan 0.000 0.489 128 R N 0.946 121.444 120.500 -0.003 0.000 2.637 128 R HA 0.376 4.714 4.340 -0.004 0.000 0.291 128 R C -2.367 173.948 176.300 0.025 0.000 0.963 128 R CA -2.117 53.969 56.100 -0.023 0.000 0.901 128 R CB 0.858 31.090 30.300 -0.113 0.000 1.160 128 R HN 0.394 nan 8.270 nan 0.000 0.457 129 P HA -0.106 nan 4.420 nan 0.000 0.221 129 P C -0.571 176.738 177.300 0.014 0.000 1.150 129 P CA 1.282 64.391 63.100 0.016 0.000 0.800 129 P CB 0.365 32.081 31.700 0.027 0.000 0.787 130 D N -3.811 116.603 120.400 0.024 0.000 2.779 130 D HA 0.053 4.691 4.640 -0.004 0.000 0.331 130 D C -0.368 175.953 176.300 0.035 0.000 1.331 130 D CA -0.657 53.358 54.000 0.025 0.000 0.866 130 D CB -0.497 40.316 40.800 0.022 0.000 1.409 130 D HN -0.239 nan 8.370 nan 0.000 0.486 131 D N -0.925 119.496 120.400 0.035 0.000 2.392 131 D HA -0.090 4.548 4.640 -0.004 0.000 0.228 131 D C 1.248 177.576 176.300 0.046 0.000 1.003 131 D CA 0.999 55.025 54.000 0.044 0.000 0.917 131 D CB -0.401 40.423 40.800 0.041 0.000 0.890 131 D HN 0.289 nan 8.370 nan 0.000 0.532 132 S N -0.673 115.051 115.700 0.041 0.000 2.496 132 S HA 0.001 4.468 4.470 -0.004 0.000 0.224 132 S C 0.827 175.457 174.600 0.050 0.000 0.996 132 S CA -0.574 57.650 58.200 0.040 0.000 0.927 132 S CB -0.426 62.794 63.200 0.032 0.000 0.774 132 S HN 0.222 nan 8.310 nan 0.000 0.524 133 L N 3.433 124.692 121.223 0.060 0.000 2.334 133 L HA 0.372 4.710 4.340 -0.004 0.000 0.286 133 L C 0.188 177.110 176.870 0.087 0.000 1.108 133 L CA -0.233 54.652 54.840 0.076 0.000 0.875 133 L CB -0.005 42.107 42.059 0.088 0.000 1.246 133 L HN 0.288 nan 8.230 nan 0.000 0.439 134 E N 6.357 126.605 120.200 0.079 0.000 2.493 134 E HA 0.055 4.403 4.350 -0.004 0.000 0.255 134 E C -2.141 174.522 176.600 0.105 0.000 0.999 134 E CA -1.291 55.156 56.400 0.079 0.000 0.934 134 E CB 0.545 30.276 29.700 0.053 0.000 0.940 134 E HN 0.436 nan 8.360 nan 0.000 0.473 135 P HA -0.023 nan 4.420 nan 0.000 0.272 135 P C -0.019 177.366 177.300 0.142 0.000 1.230 135 P CA -0.249 62.942 63.100 0.150 0.000 0.788 135 P CB 0.383 32.160 31.700 0.128 0.000 0.949 136 F N 1.649 121.630 119.950 0.051 0.000 2.087 136 F HA -0.255 4.270 4.527 -0.004 0.000 0.299 136 F C 1.951 177.731 175.800 -0.033 0.000 1.100 136 F CA 1.641 59.621 58.000 -0.033 0.000 1.226 136 F CB -0.746 38.139 39.000 -0.191 0.000 0.983 136 F HN 0.208 nan 8.300 nan 0.000 0.479 137 F N 1.235 121.101 119.950 -0.140 0.000 2.171 137 F HA -0.156 4.369 4.527 -0.004 0.000 0.300 137 F C 2.019 177.704 175.800 -0.192 0.000 1.090 137 F CA 2.115 59.988 58.000 -0.212 0.000 1.293 137 F CB -0.664 38.306 39.000 -0.050 0.000 1.013 137 F HN 0.020 nan 8.300 nan 0.000 0.486 138 D N -1.123 119.296 120.400 0.031 0.000 2.144 138 D HA -0.163 4.475 4.640 -0.004 0.000 0.199 138 D C 2.364 178.587 176.300 -0.128 0.000 0.984 138 D CA 1.572 55.580 54.000 0.012 0.000 0.834 138 D CB -0.151 40.694 40.800 0.075 0.000 0.955 138 D HN 0.132 nan 8.370 nan 0.000 0.465 139 S N 0.161 115.732 115.700 -0.215 0.000 2.368 139 S HA -0.116 4.352 4.470 -0.004 0.000 0.225 139 S C 1.766 176.146 174.600 -0.367 0.000 1.030 139 S CA 0.352 58.402 58.200 -0.250 0.000 0.999 139 S CB -0.239 62.812 63.200 -0.249 0.000 0.844 139 S HN 0.192 nan 8.310 nan 0.000 0.459 140 L N 1.899 122.746 121.223 -0.627 0.000 2.012 140 L HA -0.045 4.293 4.340 -0.004 0.000 0.210 140 L C 2.164 178.779 176.870 -0.426 0.000 1.073 140 L CA 1.697 56.149 54.840 -0.647 0.000 0.748 140 L CB -0.723 40.744 42.059 -0.988 0.000 0.891 140 L HN 0.130 nan 8.230 nan 0.000 0.431 141 V N -0.285 119.391 119.914 -0.396 0.000 2.358 141 V HA -0.198 3.919 4.120 -0.004 0.000 0.246 141 V C 2.675 178.709 176.094 -0.100 0.000 1.047 141 V CA 1.561 63.740 62.300 -0.202 0.000 1.035 141 V CB -0.727 31.042 31.823 -0.090 0.000 0.658 141 V HN 0.392 nan 8.190 nan 0.000 0.452 142 K N -0.035 120.306 120.400 -0.098 0.000 2.155 142 K HA -0.081 4.236 4.320 -0.004 0.000 0.203 142 K C 2.060 178.627 176.600 -0.055 0.000 1.052 142 K CA 1.210 57.466 56.287 -0.051 0.000 0.948 142 K CB -0.254 32.222 32.500 -0.041 0.000 0.728 142 K HN 0.542 nan 8.250 nan 0.000 0.448 143 Q N 0.158 119.898 119.800 -0.100 0.000 2.398 143 Q HA -0.006 4.332 4.340 -0.004 0.000 0.204 143 Q C 0.700 176.635 176.000 -0.108 0.000 0.932 143 Q CA 0.578 56.324 55.803 -0.096 0.000 0.916 143 Q CB 0.611 29.280 28.738 -0.116 0.000 1.024 143 Q HN 0.354 nan 8.270 nan 0.000 0.504 144 T N -4.432 110.054 114.554 -0.113 0.000 2.831 144 T HA 0.250 4.598 4.350 -0.004 0.000 0.287 144 T C 0.162 174.867 174.700 0.009 0.000 1.070 144 T CA -0.756 61.267 62.100 -0.128 0.000 1.010 144 T CB 0.931 69.712 68.868 -0.146 0.000 1.264 144 T HN 0.113 nan 8.240 nan 0.000 0.532 145 H N -0.988 118.050 119.070 -0.054 0.000 2.539 145 H HA 0.341 4.895 4.556 -0.004 0.000 0.267 145 H C 0.344 175.652 175.328 -0.033 0.000 0.982 145 H CA -0.503 55.524 56.048 -0.035 0.000 1.146 145 H CB 0.313 30.062 29.762 -0.020 0.000 1.382 145 H HN 0.202 nan 8.280 nan 0.000 0.577 146 V N 3.791 123.735 119.914 0.049 0.000 2.509 146 V HA -0.042 4.076 4.120 -0.004 0.000 0.297 146 V C -1.807 174.304 176.094 0.027 0.000 1.014 146 V CA -1.046 61.261 62.300 0.011 0.000 1.127 146 V CB 0.287 32.064 31.823 -0.076 0.000 0.925 146 V HN 0.156 nan 8.190 nan 0.000 0.480 147 P HA 0.004 nan 4.420 nan 0.000 0.266 147 P C 0.047 177.449 177.300 0.170 0.000 1.195 147 P CA -0.087 63.071 63.100 0.098 0.000 0.768 147 P CB 0.264 32.021 31.700 0.095 0.000 0.838 148 N N 3.292 122.106 118.700 0.191 0.000 3.103 148 N HA 0.172 4.910 4.740 -0.004 0.000 0.305 148 N C -0.931 174.794 175.510 0.359 0.000 1.232 148 N CA 0.357 53.609 53.050 0.337 0.000 1.190 148 N CB -1.166 37.472 38.487 0.251 0.000 1.461 148 N HN 0.335 nan 8.380 nan 0.000 0.538 149 L N 1.748 123.235 121.223 0.439 0.000 2.672 149 L HA 0.553 4.890 4.340 -0.004 0.000 0.256 149 L C -1.857 175.208 176.870 0.326 0.000 0.946 149 L CA -0.912 54.064 54.840 0.227 0.000 0.889 149 L CB 0.994 43.115 42.059 0.103 0.000 1.441 149 L HN 0.149 nan 8.230 nan 0.000 0.418 150 F N 1.326 121.276 119.950 0.001 0.000 2.626 150 F HA 0.915 5.439 4.527 -0.004 0.000 0.311 150 F C -1.047 174.736 175.800 -0.028 0.000 1.088 150 F CA -0.478 57.518 58.000 -0.007 0.000 0.949 150 F CB 1.778 40.701 39.000 -0.129 0.000 1.322 150 F HN 0.460 nan 8.300 nan 0.000 0.461 151 S N 1.945 117.715 115.700 0.118 0.000 2.549 151 S HA 0.869 5.336 4.470 -0.004 0.000 0.280 151 S C -1.557 173.111 174.600 0.112 0.000 1.109 151 S CA -0.852 57.297 58.200 -0.086 0.000 0.905 151 S CB 1.930 64.928 63.200 -0.336 0.000 1.081 151 S HN 0.863 nan 8.310 nan 0.000 0.477 152 L N 1.656 122.903 121.223 0.041 0.000 2.385 152 L HA 0.594 4.931 4.340 -0.004 0.000 0.273 152 L C -0.481 176.493 176.870 0.173 0.000 0.990 152 L CA -0.430 54.486 54.840 0.127 0.000 0.821 152 L CB 2.119 44.246 42.059 0.115 0.000 1.279 152 L HN 0.764 nan 8.230 nan 0.000 0.412 153 Q N 4.586 124.498 119.800 0.186 0.000 2.394 153 Q HA 0.478 4.816 4.340 -0.004 0.000 0.261 153 Q C -1.725 174.254 176.000 -0.035 0.000 1.023 153 Q CA -0.527 55.376 55.803 0.166 0.000 0.720 153 Q CB 1.416 30.248 28.738 0.157 0.000 1.241 153 Q HN 0.618 nan 8.270 nan 0.000 0.483 154 L N 3.515 124.649 121.223 -0.148 0.000 2.257 154 L HA 0.486 4.824 4.340 -0.004 0.000 0.290 154 L C -0.575 176.208 176.870 -0.146 0.000 1.044 154 L CA -0.844 53.729 54.840 -0.445 0.000 0.810 154 L CB 1.158 42.733 42.059 -0.805 0.000 1.193 154 L HN 0.631 nan 8.230 nan 0.000 0.425 155 C N 3.261 122.573 119.300 0.020 0.000 2.239 155 C HA 0.564 5.022 4.460 -0.004 0.000 0.325 155 C C 1.214 176.327 174.990 0.205 0.000 1.231 155 C CA -0.876 58.204 59.018 0.104 0.000 1.652 155 C CB -0.005 27.781 27.740 0.077 0.000 2.284 155 C HN 0.944 nan 8.230 nan 0.000 0.499 156 G N 2.002 110.892 108.800 0.150 0.000 2.621 156 G HA2 0.557 4.515 3.960 -0.004 0.000 0.271 156 G HA3 0.557 4.515 3.960 -0.004 0.000 0.271 156 G C 0.200 175.142 174.900 0.070 0.000 1.236 156 G CA -0.011 45.176 45.100 0.144 0.000 0.958 156 G HN 1.073 nan 8.290 nan 0.000 0.512 172 G N -1.265 107.577 108.800 0.070 0.000 2.333 172 G HA2 0.564 4.522 3.960 -0.004 0.000 0.288 172 G HA3 0.564 4.522 3.960 -0.004 0.000 0.288 172 G C -1.569 173.338 174.900 0.012 0.000 1.286 172 G CA 0.676 45.794 45.100 0.029 0.000 0.865 172 G HN 1.385 nan 8.290 nan 0.000 0.506 173 S N -0.467 115.244 115.700 0.019 0.000 2.541 173 S HA 0.708 5.176 4.470 -0.004 0.000 0.280 173 S C -0.568 174.081 174.600 0.082 0.000 1.112 173 S CA -0.500 57.727 58.200 0.045 0.000 0.925 173 S CB 1.745 64.975 63.200 0.049 0.000 1.067 173 S HN 0.858 nan 8.310 nan 0.000 0.479 174 M N 4.392 124.042 119.600 0.083 0.000 2.018 174 M HA 0.477 4.955 4.480 -0.004 0.000 0.311 174 M C -1.799 174.586 176.300 0.141 0.000 0.928 174 M CA -0.651 54.714 55.300 0.108 0.000 0.911 174 M CB 0.217 32.843 32.600 0.043 0.000 1.447 174 M HN 0.442 nan 8.290 nan 0.000 0.407 175 I N 6.370 127.056 120.570 0.193 0.000 2.325 175 I HA 0.311 4.479 4.170 -0.004 0.000 0.291 175 I C -0.203 176.049 176.117 0.225 0.000 1.019 175 I CA -0.331 61.081 61.300 0.186 0.000 1.302 175 I CB 0.526 38.647 38.000 0.203 0.000 1.401 175 I HN 0.726 nan 8.210 nan 0.000 0.485 176 I N 5.127 125.822 120.570 0.209 0.000 2.339 176 I HA 0.447 4.614 4.170 -0.004 0.000 0.290 176 I C 1.015 177.267 176.117 0.224 0.000 0.994 176 I CA -0.142 61.325 61.300 0.278 0.000 1.191 176 I CB 1.503 39.647 38.000 0.241 0.000 1.343 176 I HN 0.855 nan 8.210 nan 0.000 0.458 177 G N 3.934 112.899 108.800 0.275 0.000 2.176 177 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.232 177 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.232 177 G C 0.208 175.193 174.900 0.141 0.000 0.986 177 G CA -0.210 45.003 45.100 0.189 0.000 0.643 177 G HN 1.165 nan 8.290 nan 0.000 0.522 178 G N -1.217 107.667 108.800 0.140 0.000 2.428 178 G HA2 0.628 4.585 3.960 -0.004 0.000 0.305 178 G HA3 0.628 4.585 3.960 -0.004 0.000 0.305 178 G C -1.581 173.376 174.900 0.095 0.000 1.260 178 G CA -0.250 44.907 45.100 0.095 0.000 0.853 178 G HN 0.801 nan 8.290 nan 0.000 0.480 179 I N 0.473 121.083 120.570 0.067 0.000 2.730 179 I HA 0.395 4.563 4.170 -0.004 0.000 0.298 179 I C -1.496 174.616 176.117 -0.008 0.000 1.089 179 I CA -0.739 60.633 61.300 0.120 0.000 1.041 179 I CB 2.608 40.675 38.000 0.111 0.000 1.235 179 I HN 0.407 nan 8.210 nan 0.000 0.423 180 D N 4.009 124.444 120.400 0.058 0.000 2.425 180 D HA 0.224 4.862 4.640 -0.004 0.000 0.240 180 D C 0.641 176.868 176.300 -0.123 0.000 1.080 180 D CA -0.341 53.597 54.000 -0.103 0.000 0.836 180 D CB 1.058 41.830 40.800 -0.047 0.000 1.125 180 D HN 0.529 nan 8.370 nan 0.000 0.525 181 H N 1.699 120.793 119.070 0.041 0.000 2.518 181 H HA -0.090 4.463 4.556 -0.004 0.000 0.289 181 H C 1.845 176.961 175.328 -0.353 0.000 1.051 181 H CA 1.035 56.994 56.048 -0.147 0.000 1.280 181 H CB 0.133 29.817 29.762 -0.129 0.000 1.380 181 H HN 0.384 nan 8.280 nan 0.000 0.566 182 S N 0.417 116.040 115.700 -0.129 0.000 2.561 182 S HA 0.022 4.490 4.470 -0.004 0.000 0.225 182 S C 1.813 176.296 174.600 -0.195 0.000 0.977 182 S CA 0.069 58.178 58.200 -0.152 0.000 0.926 182 S CB -0.426 62.720 63.200 -0.090 0.000 0.769 182 S HN 0.293 nan 8.310 nan 0.000 0.533 183 L N 0.457 121.513 121.223 -0.278 0.000 2.591 183 L HA 0.321 4.659 4.340 -0.004 0.000 0.228 183 L C 0.332 177.072 176.870 -0.216 0.000 1.133 183 L CA -0.191 54.438 54.840 -0.351 0.000 0.880 183 L CB -0.455 41.163 42.059 -0.735 0.000 1.033 183 L HN 0.595 nan 8.230 nan 0.000 0.450 184 Y N -2.455 117.703 120.300 -0.236 0.000 2.638 184 Y HA 0.653 5.201 4.550 -0.003 0.000 0.335 184 Y C -0.460 175.439 175.900 -0.001 0.000 1.155 184 Y CA -1.572 56.490 58.100 -0.062 0.000 1.046 184 Y CB 0.893 39.385 38.460 0.054 0.000 1.303 184 Y HN -0.094 nan 8.280 nan 0.000 0.460 185 T N -0.863 113.763 114.554 0.119 0.000 2.916 185 T HA 0.801 5.149 4.350 -0.004 0.000 0.292 185 T C 0.381 175.190 174.700 0.182 0.000 1.055 185 T CA -0.267 61.849 62.100 0.028 0.000 1.009 185 T CB 1.114 69.997 68.868 0.025 0.000 1.118 185 T HN 2.363 nan 8.240 nan 0.000 0.497 186 G N 1.499 110.367 108.800 0.114 0.000 2.598 186 G HA2 -0.048 3.909 3.960 -0.004 0.000 0.244 186 G HA3 -0.048 3.909 3.960 -0.004 0.000 0.244 186 G C -0.218 174.823 174.900 0.236 0.000 1.302 186 G CA -0.257 44.938 45.100 0.159 0.000 0.903 186 G HN 1.285 nan 8.290 nan 0.000 0.575 187 S N -0.723 115.097 115.700 0.200 0.000 2.651 187 S HA 0.691 5.158 4.470 -0.004 0.000 0.291 187 S C 0.291 174.893 174.600 0.003 0.000 1.141 187 S CA -0.589 57.662 58.200 0.085 0.000 1.027 187 S CB 1.585 64.730 63.200 -0.092 0.000 1.043 187 S HN 0.653 nan 8.310 nan 0.000 0.530 188 L N 1.845 122.939 121.223 -0.216 0.000 2.276 188 L HA 0.402 4.740 4.340 -0.004 0.000 0.286 188 L C -1.242 175.237 176.870 -0.652 0.000 1.061 188 L CA -0.277 54.303 54.840 -0.434 0.000 0.807 188 L CB 0.608 42.337 42.059 -0.550 0.000 1.177 188 L HN 0.652 nan 8.230 nan 0.000 0.429 189 W N 2.864 123.748 121.300 -0.694 0.000 2.529 189 W HA 0.456 5.114 4.660 -0.004 0.000 0.321 189 W C -0.727 175.180 176.519 -1.020 0.000 1.047 189 W CA -0.248 56.548 57.345 -0.915 0.000 1.216 189 W CB 1.121 29.698 29.460 -1.471 0.000 1.357 189 W HN 0.211 nan 8.180 nan 0.000 0.489 190 Y N 1.424 121.547 120.300 -0.293 0.000 2.387 190 Y HA 0.555 5.103 4.550 -0.004 0.000 0.336 190 Y C 0.549 176.625 175.900 0.293 0.000 1.067 190 Y CA -0.823 57.264 58.100 -0.022 0.000 1.114 190 Y CB 2.157 40.584 38.460 -0.055 0.000 1.208 190 Y HN 0.158 nan 8.280 nan 0.000 0.458 191 T N 4.358 119.232 114.554 0.533 0.000 2.863 191 T HA 0.515 4.863 4.350 -0.004 0.000 0.285 191 T C -2.889 171.988 174.700 0.295 0.000 1.009 191 T CA -2.635 59.742 62.100 0.463 0.000 0.989 191 T CB 1.120 70.227 68.868 0.398 0.000 1.004 191 T HN 0.242 nan 8.240 nan 0.000 0.455 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C -0.552 176.854 177.300 0.177 0.000 1.218 192 P CA -0.219 62.984 63.100 0.171 0.000 0.780 192 P CB 0.326 32.108 31.700 0.137 0.000 0.901 193 I N 3.647 124.321 120.570 0.174 0.000 2.308 193 I HA 0.151 4.318 4.170 -0.004 0.000 0.293 193 I C 1.952 178.170 176.117 0.169 0.000 1.078 193 I CA -0.070 61.358 61.300 0.213 0.000 1.292 193 I CB 0.444 38.596 38.000 0.255 0.000 1.423 193 I HN 0.443 nan 8.210 nan 0.000 0.493 194 R N 5.414 126.026 120.500 0.186 0.000 2.091 194 R HA -0.018 4.320 4.340 -0.004 0.000 0.238 194 R C 0.829 177.208 176.300 0.132 0.000 1.136 194 R CA 1.397 57.591 56.100 0.158 0.000 0.959 194 R CB 0.299 30.711 30.300 0.186 0.000 0.856 194 R HN 0.552 nan 8.270 nan 0.000 0.437 195 R N 0.093 120.708 120.500 0.192 0.000 2.604 195 R HA 0.104 4.442 4.340 -0.004 0.000 0.270 195 R C -1.612 174.792 176.300 0.175 0.000 1.052 195 R CA -0.448 55.723 56.100 0.119 0.000 0.902 195 R CB 1.703 32.025 30.300 0.037 0.000 1.233 195 R HN 0.091 nan 8.270 nan 0.000 0.455 196 E N 4.547 124.683 120.200 -0.107 0.000 1.861 196 E HA 0.106 4.454 4.350 -0.004 0.000 0.263 196 E C -0.065 176.444 176.600 -0.151 0.000 1.137 196 E CA -0.050 56.022 56.400 -0.547 0.000 0.944 196 E CB 0.299 29.345 29.700 -1.091 0.000 1.092 196 E HN 0.476 nan 8.360 nan 0.000 0.420 197 W N 1.749 122.978 121.300 -0.117 0.000 4.565 197 W HA 0.197 4.856 4.660 -0.002 0.000 0.169 197 W C -0.381 176.127 176.519 -0.018 0.000 3.393 197 W CA -0.239 57.087 57.345 -0.032 0.000 1.387 197 W CB -0.395 29.040 29.460 -0.042 0.000 1.999 197 W HN 0.070 nan 8.180 nan 0.000 0.487 198 Y N 0.573 120.609 120.300 -0.439 0.000 2.340 198 Y HA 0.350 4.897 4.550 -0.004 0.000 0.327 198 Y C -0.192 175.608 175.900 -0.167 0.000 1.321 198 Y CA -0.493 57.363 58.100 -0.406 0.000 1.433 198 Y CB 0.213 38.258 38.460 -0.692 0.000 1.373 198 Y HN -0.149 nan 8.280 nan 0.000 0.538 199 Y N 1.101 121.582 120.300 0.301 0.000 2.632 199 Y HA 0.116 4.664 4.550 -0.003 0.000 0.336 199 Y C 0.372 176.411 175.900 0.230 0.000 1.237 199 Y CA -0.301 57.999 58.100 0.334 0.000 1.595 199 Y CB -0.184 38.502 38.460 0.375 0.000 1.508 199 Y HN 0.408 nan 8.280 nan 0.000 0.480 200 E N 2.847 123.232 120.200 0.309 0.000 2.313 200 E HA 0.452 4.799 4.350 -0.004 0.000 0.276 200 E C -0.720 176.033 176.600 0.254 0.000 1.031 200 E CA -0.508 56.049 56.400 0.261 0.000 0.857 200 E CB 0.850 30.784 29.700 0.390 0.000 1.040 200 E HN 0.425 nan 8.360 nan 0.000 0.408 201 V N 1.428 121.460 119.914 0.196 0.000 3.156 201 V HA 0.642 4.759 4.120 -0.004 0.000 0.311 201 V C -0.546 175.624 176.094 0.128 0.000 1.208 201 V CA -1.017 61.381 62.300 0.163 0.000 1.063 201 V CB 1.632 33.541 31.823 0.143 0.000 1.098 201 V HN 0.628 nan 8.190 nan 0.000 0.452 202 I N 1.435 122.061 120.570 0.094 0.000 2.439 202 I HA 0.485 4.653 4.170 -0.004 0.000 0.285 202 I C -0.843 175.290 176.117 0.028 0.000 1.021 202 I CA -0.368 60.981 61.300 0.082 0.000 1.091 202 I CB 1.834 39.890 38.000 0.093 0.000 1.242 202 I HN 0.495 nan 8.210 nan 0.000 0.439 203 I N 6.764 127.357 120.570 0.039 0.000 2.342 203 I HA 0.124 4.292 4.170 -0.004 0.000 0.291 203 I C 1.142 177.315 176.117 0.094 0.000 1.010 203 I CA -0.253 61.042 61.300 -0.008 0.000 1.308 203 I CB 1.601 39.573 38.000 -0.046 0.000 1.400 203 I HN 0.492 nan 8.210 nan 0.000 0.488 204 V N 2.804 122.745 119.914 0.046 0.000 3.661 204 V HA 0.402 4.519 4.120 -0.004 0.000 0.271 204 V C 0.579 176.729 176.094 0.092 0.000 1.315 204 V CA 0.102 62.455 62.300 0.089 0.000 1.072 204 V CB -0.061 31.777 31.823 0.025 0.000 0.830 204 V HN 0.854 nan 8.190 nan 0.000 0.443 205 R N -0.503 119.992 120.500 -0.007 0.000 2.634 205 R HA 0.687 5.025 4.340 -0.004 0.000 0.263 205 R C -2.455 173.710 176.300 -0.224 0.000 1.060 205 R CA -0.371 55.657 56.100 -0.120 0.000 0.898 205 R CB 2.711 32.684 30.300 -0.545 0.000 1.253 205 R HN 0.068 nan 8.270 nan 0.000 0.461 206 V N 2.772 122.522 119.914 -0.274 0.000 2.686 206 V HA 0.464 4.582 4.120 -0.004 0.000 0.306 206 V C -0.902 175.124 176.094 -0.114 0.000 1.065 206 V CA -0.712 61.420 62.300 -0.280 0.000 0.894 206 V CB 2.025 33.503 31.823 -0.575 0.000 1.004 206 V HN 0.783 nan 8.190 nan 0.000 0.424 207 E N 4.609 124.782 120.200 -0.044 0.000 2.288 207 E HA 0.615 4.963 4.350 -0.004 0.000 0.268 207 E C -1.519 175.070 176.600 -0.018 0.000 0.885 207 E CA -0.906 55.483 56.400 -0.018 0.000 0.767 207 E CB 2.898 32.617 29.700 0.033 0.000 1.220 207 E HN 0.349 nan 8.360 nan 0.000 0.427 208 I N 2.877 123.440 120.570 -0.011 0.000 2.382 208 I HA 0.195 4.363 4.170 -0.004 0.000 0.286 208 I C -0.128 176.006 176.117 0.027 0.000 1.002 208 I CA -0.734 60.569 61.300 0.005 0.000 1.135 208 I CB 0.705 38.697 38.000 -0.013 0.000 1.288 208 I HN 0.598 nan 8.210 nan 0.000 0.448 209 N N 5.075 123.807 118.700 0.053 0.000 2.727 209 N HA -0.207 4.531 4.740 -0.004 0.000 0.249 209 N C 1.184 176.717 175.510 0.037 0.000 1.048 209 N CA 1.368 54.453 53.050 0.058 0.000 0.714 209 N CB -0.770 37.756 38.487 0.064 0.000 0.959 209 N HN 1.114 nan 8.380 nan 0.000 0.544 210 G N -1.224 107.593 108.800 0.029 0.000 2.212 210 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.266 210 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.266 210 G C -0.063 174.839 174.900 0.004 0.000 0.978 210 G CA 0.663 45.775 45.100 0.021 0.000 0.632 210 G HN 0.706 nan 8.290 nan 0.000 0.537 211 Q N 0.973 120.774 119.800 0.001 0.000 2.296 211 Q HA 0.440 4.778 4.340 -0.004 0.000 0.257 211 Q C -0.479 175.507 176.000 -0.025 0.000 0.942 211 Q CA -0.649 55.146 55.803 -0.013 0.000 0.939 211 Q CB 0.628 29.361 28.738 -0.009 0.000 1.198 211 Q HN 0.251 nan 8.270 nan 0.000 0.429 212 D N 3.472 123.848 120.400 -0.040 0.000 2.458 212 D HA -0.091 4.547 4.640 -0.004 0.000 0.243 212 D C 0.668 176.955 176.300 -0.021 0.000 1.146 212 D CA -0.025 53.945 54.000 -0.050 0.000 0.877 212 D CB 0.901 41.658 40.800 -0.071 0.000 1.176 212 D HN 0.598 nan 8.370 nan 0.000 0.461 213 L N 3.747 124.972 121.223 0.003 0.000 2.362 213 L HA 0.027 4.365 4.340 -0.004 0.000 0.219 213 L C 0.878 177.774 176.870 0.043 0.000 1.134 213 L CA 1.036 55.895 54.840 0.033 0.000 0.807 213 L CB -0.720 41.385 42.059 0.078 0.000 0.927 213 L HN 0.638 nan 8.230 nan 0.000 0.447 214 K N 0.025 120.448 120.400 0.038 0.000 3.257 214 K HA -0.221 4.096 4.320 -0.004 0.000 0.270 214 K C -0.303 176.287 176.600 -0.017 0.000 0.984 214 K CA 0.610 56.898 56.287 0.002 0.000 0.739 214 K CB -1.542 30.947 32.500 -0.019 0.000 1.351 214 K HN 0.361 nan 8.250 nan 0.000 0.463 215 M N 0.269 119.857 119.600 -0.021 0.000 2.598 215 M HA 0.203 4.681 4.480 -0.004 0.000 0.317 215 M C 0.168 176.274 176.300 -0.323 0.000 1.179 215 M CA -0.899 54.302 55.300 -0.165 0.000 0.936 215 M CB 1.478 33.965 32.600 -0.188 0.000 1.713 215 M HN 0.043 nan 8.290 nan 0.000 0.460 216 D N 1.375 121.599 120.400 -0.293 0.000 2.458 216 D HA 0.001 4.638 4.640 -0.004 0.000 0.243 216 D C 1.103 177.116 176.300 -0.478 0.000 1.146 216 D CA -0.072 53.764 54.000 -0.273 0.000 0.877 216 D CB 1.157 41.847 40.800 -0.184 0.000 1.176 216 D HN 0.908 nan 8.370 nan 0.000 0.461 217 C N 3.800 122.883 119.300 -0.361 0.000 2.409 217 C HA -0.067 4.391 4.460 -0.004 0.000 0.284 217 C C 2.112 176.980 174.990 -0.203 0.000 1.354 217 C CA 0.057 58.875 59.018 -0.333 0.000 1.787 217 C CB -0.710 27.018 27.740 -0.020 0.000 1.900 217 C HN 0.619 nan 8.230 nan 0.000 0.520 218 K N 0.883 121.198 120.400 -0.141 0.000 2.147 218 K HA -0.109 4.208 4.320 -0.004 0.000 0.205 218 K C 2.142 178.734 176.600 -0.014 0.000 1.049 218 K CA 1.498 57.772 56.287 -0.022 0.000 0.936 218 K CB -0.169 32.325 32.500 -0.010 0.000 0.722 218 K HN 0.562 nan 8.250 nan 0.000 0.446 219 E N 0.248 120.346 120.200 -0.169 0.000 2.150 219 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 219 E C 1.876 178.514 176.600 0.064 0.000 0.985 219 E CA 1.244 57.583 56.400 -0.101 0.000 0.814 219 E CB -0.263 29.309 29.700 -0.213 0.000 0.752 219 E HN 0.543 nan 8.360 nan 0.000 0.466 220 Y N 0.941 121.276 120.300 0.059 0.000 2.274 220 Y HA -0.069 4.480 4.550 -0.003 0.000 0.290 220 Y C 1.503 177.439 175.900 0.061 0.000 1.145 220 Y CA 0.484 58.612 58.100 0.046 0.000 1.203 220 Y CB 0.146 38.615 38.460 0.015 0.000 0.984 220 Y HN 0.043 nan 8.280 nan 0.000 0.533 221 N N -0.924 117.915 118.700 0.232 0.000 2.282 221 N HA -0.039 4.699 4.740 -0.004 0.000 0.240 221 N C -0.734 174.884 175.510 0.179 0.000 1.182 221 N CA -0.157 53.001 53.050 0.180 0.000 0.874 221 N CB 0.080 38.677 38.487 0.183 0.000 1.126 221 N HN 0.173 nan 8.380 nan 0.000 0.516 222 Y N 3.548 123.861 120.300 0.022 0.000 2.802 222 Y HA -0.073 4.475 4.550 -0.004 0.000 0.351 222 Y C 1.180 176.960 175.900 -0.199 0.000 1.237 222 Y CA 0.427 58.480 58.100 -0.077 0.000 1.599 222 Y CB -0.424 37.992 38.460 -0.073 0.000 1.214 222 Y HN 0.284 nan 8.280 nan 0.000 0.520 223 D N 2.530 122.500 120.400 -0.717 0.000 3.402 223 D HA -0.214 4.423 4.640 -0.004 0.000 0.226 223 D C -0.757 175.478 176.300 -0.107 0.000 0.952 223 D CA 1.555 55.076 54.000 -0.799 0.000 2.153 223 D CB -1.056 39.311 40.800 -0.722 0.000 1.235 223 D HN 0.696 nan 8.370 nan 0.000 0.550 224 K N -0.338 120.033 120.400 -0.049 0.000 2.772 224 K HA 0.624 4.942 4.320 -0.004 0.000 0.292 224 K C -1.840 174.769 176.600 0.014 0.000 1.049 224 K CA -0.757 55.579 56.287 0.082 0.000 0.846 224 K CB 1.378 33.951 32.500 0.123 0.000 1.514 224 K HN 0.040 nan 8.250 nan 0.000 0.373 225 S N 0.811 116.537 115.700 0.045 0.000 2.614 225 S HA 0.656 5.124 4.470 -0.004 0.000 0.288 225 S C -0.726 173.885 174.600 0.018 0.000 1.137 225 S CA -0.838 57.375 58.200 0.022 0.000 0.992 225 S CB 0.632 63.867 63.200 0.060 0.000 1.026 225 S HN 0.586 nan 8.310 nan 0.000 0.486 226 I N -0.635 119.922 120.570 -0.021 0.000 3.042 226 I HA 0.816 4.984 4.170 -0.004 0.000 0.310 226 I C -1.318 174.859 176.117 0.101 0.000 1.117 226 I CA -1.277 60.040 61.300 0.029 0.000 1.003 226 I CB 1.889 39.820 38.000 -0.115 0.000 1.228 226 I HN 0.264 nan 8.210 nan 0.000 0.443 227 V N 2.592 122.633 119.914 0.212 0.000 2.347 227 V HA 0.392 4.510 4.120 -0.004 0.000 0.280 227 V C -0.945 175.314 176.094 0.275 0.000 1.021 227 V CA 0.014 62.458 62.300 0.239 0.000 0.847 227 V CB 0.877 32.850 31.823 0.249 0.000 0.990 227 V HN 0.716 nan 8.190 nan 0.000 0.444 228 D N 2.983 123.496 120.400 0.189 0.000 2.421 228 D HA 0.229 4.867 4.640 -0.004 0.000 0.254 228 D C 1.104 177.473 176.300 0.116 0.000 1.238 228 D CA -0.109 53.984 54.000 0.154 0.000 0.919 228 D CB 2.006 42.867 40.800 0.102 0.000 1.152 228 D HN 0.489 nan 8.370 nan 0.000 0.552 229 S N 1.409 117.164 115.700 0.091 0.000 2.474 229 S HA 0.005 4.473 4.470 -0.004 0.000 0.235 229 S C 1.645 176.270 174.600 0.042 0.000 0.997 229 S CA 0.590 58.821 58.200 0.051 0.000 0.949 229 S CB 0.105 63.295 63.200 -0.017 0.000 0.766 229 S HN 0.388 nan 8.310 nan 0.000 0.517 230 G N 0.275 109.090 108.800 0.024 0.000 3.371 230 G HA2 0.398 4.356 3.960 -0.004 0.000 0.248 230 G HA3 0.398 4.356 3.960 -0.004 0.000 0.248 230 G C -0.155 174.751 174.900 0.010 0.000 1.161 230 G CA -0.236 44.856 45.100 -0.014 0.000 0.796 230 G HN 0.437 nan 8.290 nan 0.000 0.539 231 T N -0.430 114.151 114.554 0.045 0.000 2.861 231 T HA 0.353 4.700 4.350 -0.004 0.000 0.287 231 T C 1.247 175.984 174.700 0.062 0.000 1.003 231 T CA -0.378 61.749 62.100 0.045 0.000 0.977 231 T CB 2.067 70.958 68.868 0.039 0.000 0.996 231 T HN -0.027 nan 8.240 nan 0.000 0.448 232 T N 3.066 117.655 114.554 0.058 0.000 2.668 232 T HA -0.024 4.323 4.350 -0.004 0.000 0.262 232 T C 1.139 175.874 174.700 0.058 0.000 1.045 232 T CA 1.064 63.205 62.100 0.068 0.000 1.152 232 T CB -0.109 68.793 68.868 0.057 0.000 0.864 232 T HN 0.465 nan 8.240 nan 0.000 0.419 233 N N 0.978 119.696 118.700 0.029 0.000 2.379 233 N HA 0.296 5.034 4.740 -0.004 0.000 0.260 233 N C -0.606 174.909 175.510 0.009 0.000 1.254 233 N CA -0.506 52.547 53.050 0.006 0.000 0.958 233 N CB 0.324 38.792 38.487 -0.030 0.000 1.208 233 N HN 0.204 nan 8.380 nan 0.000 0.532 234 L N 1.120 122.336 121.223 -0.012 0.000 2.268 234 L HA 0.322 4.660 4.340 -0.004 0.000 0.289 234 L C -0.360 176.502 176.870 -0.015 0.000 1.064 234 L CA -0.475 54.362 54.840 -0.005 0.000 0.824 234 L CB 0.102 42.151 42.059 -0.018 0.000 1.202 234 L HN 0.280 nan 8.230 nan 0.000 0.433 235 R N 5.864 126.358 120.500 -0.009 0.000 2.407 235 R HA 0.683 5.021 4.340 -0.004 0.000 0.303 235 R C -1.193 175.113 176.300 0.011 0.000 0.981 235 R CA -0.673 55.417 56.100 -0.017 0.000 0.905 235 R CB 1.794 32.070 30.300 -0.040 0.000 1.099 235 R HN 0.605 nan 8.270 nan 0.000 0.459 236 L N 3.228 124.480 121.223 0.048 0.000 2.370 236 L HA 0.516 4.854 4.340 -0.004 0.000 0.266 236 L C -2.381 174.549 176.870 0.101 0.000 1.002 236 L CA -2.734 52.165 54.840 0.099 0.000 0.818 236 L CB 2.384 44.550 42.059 0.178 0.000 1.325 236 L HN 0.278 nan 8.230 nan 0.000 0.418 237 P HA 0.004 nan 4.420 nan 0.000 0.267 237 P C 0.055 177.451 177.300 0.159 0.000 1.200 237 P CA -0.216 62.955 63.100 0.118 0.000 0.772 237 P CB 0.734 32.535 31.700 0.169 0.000 0.855 238 K N 3.939 124.418 120.400 0.131 0.000 2.049 238 K HA -0.267 4.051 4.320 -0.004 0.000 0.219 238 K C 1.451 178.169 176.600 0.198 0.000 1.056 238 K CA 2.237 58.618 56.287 0.157 0.000 0.946 238 K CB -0.697 31.869 32.500 0.110 0.000 0.723 238 K HN 0.258 nan 8.250 nan 0.000 0.453 239 K N -0.545 119.938 120.400 0.139 0.000 2.103 239 K HA -0.092 4.226 4.320 -0.004 0.000 0.207 239 K C 1.977 178.647 176.600 0.117 0.000 1.048 239 K CA 1.497 57.844 56.287 0.101 0.000 0.930 239 K CB -0.114 32.413 32.500 0.045 0.000 0.716 239 K HN 0.011 nan 8.250 nan 0.000 0.444 240 V N 0.733 120.744 119.914 0.161 0.000 2.379 240 V HA -0.202 3.916 4.120 -0.004 0.000 0.245 240 V C 1.886 178.079 176.094 0.165 0.000 1.044 240 V CA 1.437 63.848 62.300 0.184 0.000 1.036 240 V CB -0.517 31.456 31.823 0.250 0.000 0.664 240 V HN 0.218 nan 8.190 nan 0.000 0.453 241 F N 1.553 121.541 119.950 0.064 0.000 2.069 241 F HA -0.175 4.349 4.527 -0.004 0.000 0.298 241 F C 2.502 178.333 175.800 0.053 0.000 1.113 241 F CA 1.992 60.029 58.000 0.060 0.000 1.214 241 F CB -0.261 38.779 39.000 0.067 0.000 0.978 241 F HN 0.097 nan 8.300 nan 0.000 0.474 242 E N 0.746 120.970 120.200 0.040 0.000 2.058 242 E HA -0.234 4.113 4.350 -0.004 0.000 0.194 242 E C 2.431 178.942 176.600 -0.148 0.000 0.997 242 E CA 1.391 57.740 56.400 -0.085 0.000 0.801 242 E CB -1.059 28.674 29.700 0.054 0.000 0.746 242 E HN 0.512 nan 8.360 nan 0.000 0.450 243 A N 1.392 124.171 122.820 -0.068 0.000 1.902 243 A HA -0.066 4.252 4.320 -0.004 0.000 0.217 243 A C 2.429 179.944 177.584 -0.115 0.000 1.181 243 A CA 2.108 54.105 52.037 -0.068 0.000 0.623 243 A CB -0.591 18.406 19.000 -0.004 0.000 0.818 243 A HN 0.272 nan 8.150 nan 0.000 0.443 244 A N -0.477 122.268 122.820 -0.124 0.000 1.877 244 A HA -0.037 4.281 4.320 -0.004 0.000 0.216 244 A C 2.232 179.672 177.584 -0.241 0.000 1.186 244 A CA 1.887 53.836 52.037 -0.147 0.000 0.620 244 A CB -1.058 17.876 19.000 -0.110 0.000 0.822 244 A HN 0.415 nan 8.150 nan 0.000 0.443 245 V N 0.524 120.203 119.914 -0.391 0.000 2.343 245 V HA -0.251 3.867 4.120 -0.004 0.000 0.247 245 V C 2.542 178.324 176.094 -0.520 0.000 1.051 245 V CA 2.196 64.179 62.300 -0.527 0.000 1.036 245 V CB -0.636 30.777 31.823 -0.683 0.000 0.654 245 V HN 0.422 nan 8.190 nan 0.000 0.451 246 K N 0.048 120.233 120.400 -0.357 0.000 2.057 246 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 246 K C 2.497 178.957 176.600 -0.235 0.000 1.049 246 K CA 1.776 57.897 56.287 -0.278 0.000 0.931 246 K CB -0.918 31.477 32.500 -0.175 0.000 0.714 246 K HN 0.475 nan 8.250 nan 0.000 0.440 247 S N 0.735 116.322 115.700 -0.189 0.000 2.368 247 S HA -0.027 4.441 4.470 -0.004 0.000 0.224 247 S C 2.067 176.586 174.600 -0.134 0.000 1.029 247 S CA 0.596 58.718 58.200 -0.130 0.000 0.988 247 S CB -0.136 63.010 63.200 -0.090 0.000 0.838 247 S HN 0.215 nan 8.310 nan 0.000 0.462 248 I N 1.153 121.608 120.570 -0.191 0.000 2.226 248 I HA -0.193 3.974 4.170 -0.004 0.000 0.245 248 I C 2.550 178.555 176.117 -0.187 0.000 1.100 248 I CA 1.301 62.515 61.300 -0.142 0.000 1.374 248 I CB -0.273 37.626 38.000 -0.167 0.000 1.057 248 I HN 0.281 nan 8.210 nan 0.000 0.413 249 K N 0.900 121.025 120.400 -0.458 0.000 2.026 249 K HA -0.157 4.161 4.320 -0.004 0.000 0.208 249 K C 2.270 178.808 176.600 -0.103 0.000 1.048 249 K CA 1.595 57.658 56.287 -0.372 0.000 0.929 249 K CB -0.329 31.851 32.500 -0.534 0.000 0.713 249 K HN 0.306 nan 8.250 nan 0.000 0.439 250 A N 1.366 124.117 122.820 -0.115 0.000 1.933 250 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 250 A C 2.279 179.854 177.584 -0.015 0.000 1.175 250 A CA 1.858 53.862 52.037 -0.055 0.000 0.628 250 A CB -0.595 18.367 19.000 -0.062 0.000 0.814 250 A HN 0.348 nan 8.150 nan 0.000 0.444 251 A N -0.254 122.565 122.820 -0.000 0.000 2.167 251 A HA 0.173 4.491 4.320 -0.004 0.000 0.214 251 A C 1.785 179.407 177.584 0.064 0.000 1.151 251 A CA 1.451 53.510 52.037 0.037 0.000 0.735 251 A CB -0.411 18.624 19.000 0.058 0.000 0.802 251 A HN 0.983 nan 8.150 nan 0.000 0.467 252 S N -0.582 115.171 115.700 0.088 0.000 2.741 252 S HA 0.125 4.593 4.470 -0.004 0.000 0.247 252 S C 1.058 175.705 174.600 0.078 0.000 1.050 252 S CA 0.432 58.683 58.200 0.086 0.000 1.025 252 S CB -0.427 62.898 63.200 0.207 0.000 0.897 252 S HN 0.628 nan 8.310 nan 0.000 0.508 253 S N 1.505 117.229 115.700 0.041 0.000 2.537 253 S HA -0.164 4.304 4.470 -0.004 0.000 0.240 253 S C 1.912 176.501 174.600 -0.020 0.000 0.981 253 S CA 1.225 59.436 58.200 0.019 0.000 0.948 253 S CB -1.408 61.793 63.200 0.001 0.000 0.759 253 S HN 0.782 nan 8.310 nan 0.000 0.531 254 T N -1.125 113.408 114.554 -0.036 0.000 2.849 254 T HA -0.008 4.340 4.350 -0.004 0.000 0.270 254 T C 0.496 175.140 174.700 -0.093 0.000 1.066 254 T CA 1.121 63.184 62.100 -0.062 0.000 1.130 254 T CB -0.339 68.486 68.868 -0.072 0.000 0.864 254 T HN 0.682 nan 8.240 nan 0.000 0.481 255 E N -0.320 119.808 120.200 -0.121 0.000 2.356 255 E HA 0.443 4.791 4.350 -0.004 0.000 0.275 255 E C -1.331 175.035 176.600 -0.390 0.000 0.904 255 E CA -1.025 55.216 56.400 -0.264 0.000 0.757 255 E CB 1.178 30.701 29.700 -0.295 0.000 1.232 255 E HN -0.093 nan 8.360 nan 0.000 0.442 256 K N 2.363 122.464 120.400 -0.499 0.000 2.123 256 K HA 0.510 4.828 4.320 -0.004 0.000 0.259 256 K C -1.022 175.132 176.600 -0.744 0.000 0.960 256 K CA -0.407 55.649 56.287 -0.384 0.000 0.872 256 K CB 0.819 33.224 32.500 -0.158 0.000 1.079 256 K HN 0.358 nan 8.250 nan 0.000 0.440 257 F N 1.619 121.623 119.950 0.090 0.000 2.588 257 F HA 0.369 4.894 4.527 -0.004 0.000 0.314 257 F C -1.719 174.108 175.800 0.045 0.000 1.069 257 F CA -1.974 55.978 58.000 -0.079 0.000 0.931 257 F CB 1.457 40.235 39.000 -0.370 0.000 1.260 257 F HN 0.361 nan 8.300 nan 0.000 0.465 258 P HA 0.065 nan 4.420 nan 0.000 0.269 258 P C -0.137 177.313 177.300 0.250 0.000 1.215 258 P CA -0.068 63.128 63.100 0.160 0.000 0.780 258 P CB 1.105 32.862 31.700 0.095 0.000 0.898 259 D N 1.899 122.461 120.400 0.269 0.000 2.149 259 D HA -0.123 4.515 4.640 -0.004 0.000 0.198 259 D C 2.136 178.608 176.300 0.286 0.000 0.990 259 D CA 1.877 56.083 54.000 0.343 0.000 0.839 259 D CB -0.777 40.164 40.800 0.234 0.000 0.948 259 D HN 0.643 nan 8.370 nan 0.000 0.460 260 G N 0.213 109.131 108.800 0.197 0.000 2.462 260 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.220 260 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.220 260 G C 1.419 176.411 174.900 0.154 0.000 1.121 260 G CA 0.260 45.459 45.100 0.165 0.000 0.758 260 G HN 0.225 nan 8.290 nan 0.000 0.559 261 F N 0.659 120.565 119.950 -0.073 0.000 2.075 261 F HA -0.048 4.477 4.527 -0.003 0.000 0.297 261 F C 2.270 177.925 175.800 -0.241 0.000 1.113 261 F CA 1.238 59.092 58.000 -0.244 0.000 1.218 261 F CB -0.476 38.211 39.000 -0.522 0.000 0.984 261 F HN 0.253 nan 8.300 nan 0.000 0.472 262 W N 0.408 121.636 121.300 -0.120 0.000 2.421 262 W HA -0.057 4.601 4.660 -0.004 0.000 0.270 262 W C 1.826 178.435 176.519 0.150 0.000 1.233 262 W CA 0.451 57.592 57.345 -0.339 0.000 1.226 262 W CB -0.517 28.800 29.460 -0.239 0.000 1.121 262 W HN 0.019 nan 8.180 nan 0.000 0.579 263 L N 0.135 121.561 121.223 0.338 0.000 2.592 263 L HA 0.311 4.649 4.340 -0.004 0.000 0.227 263 L C 1.905 178.901 176.870 0.210 0.000 1.127 263 L CA 0.629 55.671 54.840 0.336 0.000 0.884 263 L CB -0.753 41.454 42.059 0.247 0.000 1.065 263 L HN 0.233 nan 8.230 nan 0.000 0.457 264 G N 0.473 109.363 108.800 0.151 0.000 2.148 264 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.254 264 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.254 264 G C 0.699 175.646 174.900 0.080 0.000 0.981 264 G CA 0.577 45.733 45.100 0.092 0.000 0.670 264 G HN 0.506 nan 8.290 nan 0.000 0.528 265 E N -0.488 119.768 120.200 0.092 0.000 2.340 265 E HA 0.123 4.471 4.350 -0.004 0.000 0.194 265 E C 1.100 177.755 176.600 0.092 0.000 0.996 265 E CA 0.463 56.914 56.400 0.086 0.000 0.869 265 E CB 0.239 29.992 29.700 0.088 0.000 0.835 265 E HN 0.671 nan 8.360 nan 0.000 0.493 266 Q N 0.627 120.499 119.800 0.120 0.000 2.375 266 Q HA 0.491 4.828 4.340 -0.004 0.000 0.271 266 Q C -0.958 175.175 176.000 0.221 0.000 1.074 266 Q CA -0.480 55.407 55.803 0.141 0.000 0.808 266 Q CB 2.526 31.348 28.738 0.141 0.000 1.327 266 Q HN 0.028 nan 8.270 nan 0.000 0.441 267 L N 1.189 122.510 121.223 0.165 0.000 2.334 267 L HA 0.727 5.064 4.340 -0.004 0.000 0.272 267 L C -0.631 176.288 176.870 0.082 0.000 1.020 267 L CA -1.127 53.830 54.840 0.195 0.000 0.812 267 L CB 1.643 43.771 42.059 0.115 0.000 1.264 267 L HN 0.282 nan 8.230 nan 0.000 0.439 268 V N 0.463 120.397 119.914 0.033 0.000 2.588 268 V HA 0.455 4.572 4.120 -0.004 0.000 0.304 268 V C -0.533 175.436 176.094 -0.208 0.000 1.042 268 V CA -0.545 61.589 62.300 -0.277 0.000 0.877 268 V CB 1.931 33.344 31.823 -0.683 0.000 0.996 268 V HN 0.884 nan 8.190 nan 0.000 0.425 269 C N 3.521 122.624 119.300 -0.328 0.000 2.614 269 C HA 0.719 5.177 4.460 -0.004 0.000 0.320 269 C C -0.608 174.212 174.990 -0.283 0.000 1.200 269 C CA -0.966 57.985 59.018 -0.111 0.000 1.700 269 C CB 1.651 29.363 27.740 -0.047 0.000 2.275 269 C HN 0.870 nan 8.230 nan 0.000 0.492 270 W N 0.287 121.634 121.300 0.078 0.000 2.882 270 W HA 0.408 5.065 4.660 -0.004 0.000 0.345 270 W C -0.664 175.874 176.519 0.033 0.000 1.125 270 W CA -0.415 56.955 57.345 0.040 0.000 1.167 270 W CB 1.347 30.820 29.460 0.022 0.000 1.431 270 W HN 0.705 nan 8.180 nan 0.000 0.543 271 Q N 1.074 121.019 119.800 0.242 0.000 2.395 271 Q HA 0.313 4.651 4.340 -0.004 0.000 0.271 271 Q C 0.368 176.460 176.000 0.153 0.000 1.026 271 Q CA -0.000 55.889 55.803 0.143 0.000 0.900 271 Q CB 0.318 29.117 28.738 0.103 0.000 1.266 271 Q HN 0.370 nan 8.270 nan 0.000 0.430 272 A N 2.246 125.131 122.820 0.108 0.000 2.583 272 A HA 0.315 4.633 4.320 -0.004 0.000 0.249 272 A C 1.211 178.855 177.584 0.101 0.000 1.035 272 A CA 0.639 52.736 52.037 0.100 0.000 0.777 272 A CB -1.102 17.938 19.000 0.067 0.000 0.942 272 A HN 1.245 nan 8.150 nan 0.000 0.516 273 G N 2.330 111.202 108.800 0.119 0.000 2.295 273 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.287 273 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.287 273 G C 0.577 175.521 174.900 0.073 0.000 1.055 273 G CA 1.226 46.391 45.100 0.108 0.000 0.922 273 G HN 2.346 nan 8.290 nan 0.000 0.503 274 T N -4.385 110.196 114.554 0.044 0.000 3.130 274 T HA 0.309 4.657 4.350 -0.004 0.000 0.288 274 T C 0.842 175.400 174.700 -0.237 0.000 0.936 274 T CA 0.795 62.887 62.100 -0.013 0.000 0.897 274 T CB 0.448 69.364 68.868 0.080 0.000 1.178 274 T HN 0.472 nan 8.240 nan 0.000 0.543 275 T N 6.077 120.348 114.554 -0.471 0.000 2.822 275 T HA 0.163 4.511 4.350 -0.004 0.000 0.288 275 T C -2.223 171.802 174.700 -1.125 0.000 0.991 275 T CA -0.298 61.048 62.100 -1.257 0.000 1.176 275 T CB 0.566 68.413 68.868 -1.700 0.000 0.951 275 T HN 0.247 nan 8.240 nan 0.000 0.526 276 P HA 0.120 nan 4.420 nan 0.000 0.225 276 P C 0.255 177.339 177.300 -0.359 0.000 1.813 276 P CA -0.421 62.383 63.100 -0.493 0.000 1.013 276 P CB -0.266 31.241 31.700 -0.320 0.000 1.961 277 W N 2.293 123.493 121.300 -0.166 0.000 2.308 277 W HA -0.312 4.346 4.660 -0.004 0.000 0.301 277 W C 2.079 178.603 176.519 0.008 0.000 1.220 277 W CA 1.590 58.910 57.345 -0.042 0.000 1.240 277 W CB -1.611 27.796 29.460 -0.089 0.000 1.142 277 W HN 0.302 nan 8.180 nan 0.000 0.521 278 N N 1.764 120.526 118.700 0.104 0.000 2.258 278 N HA -0.242 4.496 4.740 -0.004 0.000 0.187 278 N C 1.373 176.867 175.510 -0.026 0.000 1.012 278 N CA 2.263 55.306 53.050 -0.013 0.000 0.870 278 N CB -1.371 37.011 38.487 -0.175 0.000 0.977 278 N HN 0.464 nan 8.380 nan 0.000 0.434 279 I N -4.508 115.997 120.570 -0.109 0.000 2.928 279 I HA 0.193 4.361 4.170 -0.004 0.000 0.266 279 I C -0.362 175.625 176.117 -0.216 0.000 1.234 279 I CA 0.043 61.217 61.300 -0.210 0.000 1.483 279 I CB -0.267 37.522 38.000 -0.351 0.000 1.097 279 I HN -0.177 nan 8.210 nan 0.000 0.455 280 F N 3.469 123.506 119.950 0.145 0.000 2.397 280 F HA 0.573 5.097 4.527 -0.004 0.000 0.331 280 F C -1.998 173.947 175.800 0.242 0.000 1.090 280 F CA -2.838 55.311 58.000 0.249 0.000 1.065 280 F CB 0.472 39.636 39.000 0.272 0.000 1.184 280 F HN -0.147 nan 8.300 nan 0.000 0.499 281 P HA 0.301 nan 4.420 nan 0.000 0.278 281 P C -0.967 176.561 177.300 0.381 0.000 1.266 281 P CA -0.343 62.952 63.100 0.325 0.000 0.807 281 P CB 1.729 33.568 31.700 0.232 0.000 1.094 282 V N -1.402 118.663 119.914 0.252 0.000 2.743 282 V HA 0.565 4.683 4.120 -0.004 0.000 0.301 282 V C 0.079 176.282 176.094 0.182 0.000 1.057 282 V CA -0.748 61.694 62.300 0.238 0.000 1.006 282 V CB 0.723 32.634 31.823 0.147 0.000 1.024 282 V HN 0.301 nan 8.190 nan 0.000 0.473 283 I N 2.442 123.113 120.570 0.169 0.000 2.465 283 I HA 0.506 4.674 4.170 -0.004 0.000 0.291 283 I C -0.091 176.035 176.117 0.015 0.000 1.014 283 I CA -0.187 61.150 61.300 0.062 0.000 1.093 283 I CB 2.106 40.114 38.000 0.014 0.000 1.267 283 I HN 0.699 nan 8.210 nan 0.000 0.431 284 S N 6.825 122.500 115.700 -0.041 0.000 2.473 284 S HA 0.651 5.119 4.470 -0.004 0.000 0.307 284 S C -0.522 173.984 174.600 -0.157 0.000 1.094 284 S CA -0.613 57.511 58.200 -0.127 0.000 1.070 284 S CB 1.400 64.503 63.200 -0.161 0.000 1.019 284 S HN 0.343 nan 8.310 nan 0.000 0.480 285 L N 3.582 124.647 121.223 -0.264 0.000 2.325 285 L HA 0.506 4.844 4.340 -0.004 0.000 0.281 285 L C -1.345 175.290 176.870 -0.393 0.000 1.004 285 L CA -0.794 53.880 54.840 -0.275 0.000 0.823 285 L CB 0.837 42.714 42.059 -0.304 0.000 1.236 285 L HN 0.604 nan 8.230 nan 0.000 0.415 286 Y N 3.779 123.830 120.300 -0.414 0.000 2.313 286 Y HA 0.516 5.064 4.550 -0.004 0.000 0.332 286 Y C 0.095 175.706 175.900 -0.483 0.000 1.071 286 Y CA -0.301 57.524 58.100 -0.457 0.000 1.169 286 Y CB 1.225 39.475 38.460 -0.350 0.000 1.192 286 Y HN 0.363 nan 8.280 nan 0.000 0.487 287 L N 4.104 124.955 121.223 -0.620 0.000 2.334 287 L HA 0.490 4.828 4.340 -0.004 0.000 0.273 287 L C 0.028 176.685 176.870 -0.355 0.000 1.013 287 L CA -1.085 53.417 54.840 -0.563 0.000 0.816 287 L CB 1.751 43.289 42.059 -0.869 0.000 1.278 287 L HN 0.606 nan 8.230 nan 0.000 0.431 288 M N 1.394 120.934 119.600 -0.100 0.000 2.248 288 M HA 0.222 4.700 4.480 -0.004 0.000 0.345 288 M C 0.436 176.836 176.300 0.167 0.000 1.243 288 M CA 0.348 55.675 55.300 0.045 0.000 1.090 288 M CB 0.733 33.379 32.600 0.077 0.000 1.683 288 M HN 0.723 nan 8.290 nan 0.000 0.450 289 G N 3.077 112.026 108.800 0.247 0.000 2.532 289 G HA2 0.243 4.200 3.960 -0.004 0.000 0.291 289 G HA3 0.243 4.200 3.960 -0.004 0.000 0.291 289 G C -0.039 175.022 174.900 0.268 0.000 1.349 289 G CA -0.412 44.920 45.100 0.387 0.000 1.038 289 G HN 0.881 nan 8.290 nan 0.000 0.518 290 E N -1.585 118.763 120.200 0.246 0.000 2.474 290 E HA 0.128 4.476 4.350 -0.004 0.000 0.194 290 E C 0.002 176.669 176.600 0.111 0.000 1.041 290 E CA 0.043 56.535 56.400 0.152 0.000 0.874 290 E CB 0.738 30.504 29.700 0.110 0.000 0.914 290 E HN 0.034 nan 8.360 nan 0.000 0.498 291 V N 1.359 121.351 119.914 0.130 0.000 2.628 291 V HA 0.119 4.237 4.120 -0.004 0.000 0.306 291 V C 0.274 176.428 176.094 0.099 0.000 1.045 291 V CA -0.779 61.580 62.300 0.098 0.000 0.905 291 V CB 1.996 33.877 31.823 0.097 0.000 0.997 291 V HN 0.022 nan 8.190 nan 0.000 0.436 292 T N 4.807 119.405 114.554 0.074 0.000 2.891 292 T HA -0.001 4.347 4.350 -0.004 0.000 0.296 292 T C 0.918 175.663 174.700 0.075 0.000 1.025 292 T CA 0.584 62.724 62.100 0.067 0.000 1.149 292 T CB -0.292 68.605 68.868 0.049 0.000 1.007 292 T HN 0.845 nan 8.240 nan 0.000 0.528 293 N N 0.679 119.423 118.700 0.074 0.000 2.713 293 N HA -0.160 4.578 4.740 -0.004 0.000 0.251 293 N C -0.098 175.473 175.510 0.101 0.000 1.117 293 N CA 0.958 54.053 53.050 0.075 0.000 0.770 293 N CB -0.541 37.982 38.487 0.059 0.000 1.137 293 N HN 0.763 nan 8.380 nan 0.000 0.566 294 Q N 0.957 120.834 119.800 0.129 0.000 2.337 294 Q HA 0.561 4.899 4.340 -0.004 0.000 0.266 294 Q C -0.442 175.689 176.000 0.218 0.000 1.023 294 Q CA -0.231 55.676 55.803 0.175 0.000 0.829 294 Q CB 1.825 30.677 28.738 0.188 0.000 1.306 294 Q HN 0.294 nan 8.270 nan 0.000 0.449 295 S N 2.691 118.543 115.700 0.254 0.000 2.740 295 S HA 0.898 5.366 4.470 -0.004 0.000 0.300 295 S C -0.688 174.113 174.600 0.336 0.000 1.147 295 S CA -0.648 57.703 58.200 0.251 0.000 0.871 295 S CB 1.363 64.668 63.200 0.175 0.000 1.173 295 S HN 0.610 nan 8.310 nan 0.000 0.510 296 F N -1.457 118.537 119.950 0.074 0.000 2.685 296 F HA 0.875 5.400 4.527 -0.004 0.000 0.315 296 F C -0.912 174.710 175.800 -0.296 0.000 1.126 296 F CA -1.259 56.641 58.000 -0.167 0.000 0.950 296 F CB 1.319 40.009 39.000 -0.516 0.000 1.360 296 F HN 0.975 nan 8.300 nan 0.000 0.469 297 R N 1.963 122.221 120.500 -0.404 0.000 2.744 297 R HA 0.845 5.182 4.340 -0.004 0.000 0.279 297 R C -1.646 174.369 176.300 -0.475 0.000 0.977 297 R CA -0.962 54.661 56.100 -0.795 0.000 0.906 297 R CB 2.567 31.966 30.300 -1.502 0.000 1.197 297 R HN 0.994 nan 8.270 nan 0.000 0.463 298 I N -0.679 119.565 120.570 -0.543 0.000 2.474 298 I HA 0.538 4.706 4.170 -0.004 0.000 0.294 298 I C -1.050 174.940 176.117 -0.211 0.000 1.005 298 I CA -0.771 60.263 61.300 -0.443 0.000 1.113 298 I CB 2.514 39.949 38.000 -0.942 0.000 1.289 298 I HN 0.517 nan 8.210 nan 0.000 0.436 299 T N 7.304 121.886 114.554 0.047 0.000 2.812 299 T HA 0.613 4.961 4.350 -0.004 0.000 0.282 299 T C -0.118 174.707 174.700 0.209 0.000 0.990 299 T CA -0.437 61.709 62.100 0.077 0.000 0.960 299 T CB 1.418 70.297 68.868 0.018 0.000 0.948 299 T HN 0.645 nan 8.240 nan 0.000 0.438 300 I N 0.974 121.653 120.570 0.183 0.000 2.607 300 I HA 0.718 4.886 4.170 -0.004 0.000 0.305 300 I C -0.812 175.393 176.117 0.147 0.000 0.995 300 I CA -1.289 60.102 61.300 0.153 0.000 1.148 300 I CB 1.159 39.282 38.000 0.206 0.000 1.323 300 I HN 0.414 nan 8.210 nan 0.000 0.461 301 L N 3.672 124.927 121.223 0.053 0.000 2.365 301 L HA 0.515 4.852 4.340 -0.004 0.000 0.267 301 L C -1.456 175.284 176.870 -0.218 0.000 1.033 301 L CA -1.750 53.090 54.840 0.001 0.000 0.802 301 L CB 1.176 43.200 42.059 -0.059 0.000 1.267 301 L HN 0.449 nan 8.230 nan 0.000 0.457 302 P HA -0.159 nan 4.420 nan 0.000 0.222 302 P C 0.881 177.852 177.300 -0.547 0.000 1.147 302 P CA 1.132 63.659 63.100 -0.956 0.000 0.790 302 P CB 0.291 31.818 31.700 -0.289 0.000 0.780 303 Q N -0.484 118.995 119.800 -0.535 0.000 2.364 303 Q HA -0.156 4.182 4.340 -0.004 0.000 0.209 303 Q C 2.241 178.075 176.000 -0.276 0.000 0.977 303 Q CA 1.424 56.814 55.803 -0.688 0.000 0.885 303 Q CB -0.439 27.771 28.738 -0.880 0.000 0.941 303 Q HN 0.335 nan 8.270 nan 0.000 0.464 304 Q N -1.559 118.111 119.800 -0.217 0.000 2.178 304 Q HA -0.040 4.298 4.340 -0.004 0.000 0.195 304 Q C 1.220 177.231 176.000 0.017 0.000 0.960 304 Q CA 0.956 56.723 55.803 -0.059 0.000 0.843 304 Q CB 0.037 28.775 28.738 -0.001 0.000 0.927 304 Q HN 0.668 nan 8.270 nan 0.000 0.487 305 Y N -1.199 119.106 120.300 0.008 0.000 2.529 305 Y HA 0.376 4.924 4.550 -0.003 0.000 0.290 305 Y C -0.271 175.609 175.900 -0.033 0.000 1.177 305 Y CA -0.130 57.943 58.100 -0.044 0.000 1.305 305 Y CB -0.074 38.340 38.460 -0.076 0.000 1.047 305 Y HN -0.155 nan 8.280 nan 0.000 0.522 306 L N 4.379 125.598 121.223 -0.006 0.000 2.324 306 L HA 0.456 4.794 4.340 -0.004 0.000 0.274 306 L C -0.390 176.658 176.870 0.295 0.000 1.012 306 L CA -0.919 53.992 54.840 0.118 0.000 0.859 306 L CB 1.194 43.183 42.059 -0.117 0.000 1.224 306 L HN 0.209 nan 8.230 nan 0.000 0.429 307 R N 2.666 123.342 120.500 0.293 0.000 2.368 307 R HA 0.661 4.998 4.340 -0.004 0.000 0.302 307 R C -2.816 173.640 176.300 0.260 0.000 1.002 307 R CA -1.854 54.410 56.100 0.274 0.000 0.929 307 R CB 0.923 31.311 30.300 0.146 0.000 1.073 307 R HN 0.131 nan 8.270 nan 0.000 0.464 308 P HA 0.018 nan 4.420 nan 0.000 0.269 308 P C -1.021 176.226 177.300 -0.088 0.000 1.209 308 P CA -0.340 62.662 63.100 -0.164 0.000 0.776 308 P CB 0.868 32.509 31.700 -0.098 0.000 0.876 309 V N 1.768 121.600 119.914 -0.138 0.000 2.577 309 V HA 0.199 4.317 4.120 -0.004 0.000 0.303 309 V C 0.010 176.060 176.094 -0.073 0.000 1.042 309 V CA -0.923 61.337 62.300 -0.065 0.000 0.872 309 V CB 1.475 33.282 31.823 -0.028 0.000 0.998 309 V HN 0.483 nan 8.190 nan 0.000 0.423 310 E N 3.613 123.782 120.200 -0.051 0.000 3.417 310 E HA -0.215 4.133 4.350 -0.004 0.000 0.279 310 E C 0.241 176.815 176.600 -0.043 0.000 0.851 310 E CA 0.694 57.068 56.400 -0.043 0.000 0.980 310 E CB 0.169 29.848 29.700 -0.035 0.000 0.934 310 E HN 0.707 nan 8.360 nan 0.000 0.541 311 D N 3.446 123.822 120.400 -0.040 0.000 2.583 311 D HA -0.097 4.541 4.640 -0.004 0.000 0.232 311 D C 1.422 177.708 176.300 -0.023 0.000 1.128 311 D CA 0.594 54.575 54.000 -0.031 0.000 0.859 311 D CB 0.841 41.629 40.800 -0.020 0.000 1.169 311 D HN 0.387 nan 8.370 nan 0.000 0.481 312 V N 2.985 122.887 119.914 -0.021 0.000 2.278 312 V HA -0.169 3.949 4.120 -0.004 0.000 0.251 312 V C 1.220 177.307 176.094 -0.013 0.000 1.062 312 V CA 2.033 64.323 62.300 -0.016 0.000 1.038 312 V CB -0.950 30.864 31.823 -0.015 0.000 0.646 312 V HN 0.677 nan 8.190 nan 0.000 0.447 313 A N -0.285 122.528 122.820 -0.011 0.000 3.045 313 A HA 0.498 4.816 4.320 -0.004 0.000 0.244 313 A C 0.727 178.307 177.584 -0.007 0.000 0.917 313 A CA 0.445 52.476 52.037 -0.009 0.000 1.075 313 A CB -0.669 18.327 19.000 -0.007 0.000 1.202 313 A HN 1.647 nan 8.150 nan 0.000 0.486 314 T N -1.400 113.148 114.554 -0.009 0.000 3.639 314 T HA -0.211 4.136 4.350 -0.004 0.000 0.386 314 T C 0.530 175.229 174.700 -0.002 0.000 0.764 314 T CA 1.269 63.365 62.100 -0.006 0.000 1.954 314 T CB -2.814 66.050 68.868 -0.006 0.000 1.755 314 T HN 1.986 nan 8.240 nan 0.000 0.715 315 S N -0.368 115.332 115.700 -0.000 0.000 3.728 315 S HA 0.567 5.035 4.470 -0.004 0.000 0.253 315 S C -0.155 174.452 174.600 0.011 0.000 1.032 315 S CA -1.072 57.130 58.200 0.004 0.000 1.323 315 S CB 1.018 64.220 63.200 0.003 0.000 1.223 315 S HN 0.487 nan 8.310 nan 0.000 0.728 316 Q N 1.402 121.212 119.800 0.017 0.000 2.923 316 Q HA 0.452 4.790 4.340 -0.004 0.000 0.363 316 Q C -1.628 174.395 176.000 0.038 0.000 1.159 316 Q CA -0.058 55.763 55.803 0.029 0.000 1.073 316 Q CB -0.045 28.711 28.738 0.031 0.000 1.364 316 Q HN 0.454 nan 8.270 nan 0.000 0.466 317 D N 0.841 121.260 120.400 0.032 0.000 2.602 317 D HA 0.167 4.805 4.640 -0.004 0.000 0.245 317 D C -1.360 174.959 176.300 0.031 0.000 1.325 317 D CA -0.521 53.503 54.000 0.040 0.000 0.952 317 D CB 1.363 42.171 40.800 0.014 0.000 1.317 317 D HN 0.011 nan 8.370 nan 0.000 0.577 318 D N 1.818 122.268 120.400 0.083 0.000 2.411 318 D HA 0.204 4.842 4.640 -0.004 0.000 0.225 318 D C -0.306 175.973 176.300 -0.036 0.000 1.156 318 D CA -0.214 53.788 54.000 0.003 0.000 0.874 318 D CB 0.455 41.352 40.800 0.161 0.000 1.034 318 D HN 0.262 nan 8.370 nan 0.000 0.502 319 C N 3.126 122.315 119.300 -0.186 0.000 2.388 319 C HA 0.487 4.945 4.460 -0.004 0.000 0.362 319 C C -0.179 174.659 174.990 -0.253 0.000 1.266 319 C CA -0.702 58.261 59.018 -0.091 0.000 2.028 319 C CB -0.855 26.857 27.740 -0.047 0.000 2.440 319 C HN 0.476 nan 8.230 nan 0.000 0.547 320 Y N 0.741 121.159 120.300 0.197 0.000 2.499 320 Y HA 0.564 5.112 4.550 -0.004 0.000 0.347 320 Y C 0.088 176.146 175.900 0.262 0.000 0.987 320 Y CA -0.788 57.449 58.100 0.229 0.000 1.044 320 Y CB 1.334 39.962 38.460 0.281 0.000 1.245 320 Y HN 0.553 nan 8.280 nan 0.000 0.461 321 K N 2.331 122.941 120.400 0.350 0.000 2.270 321 K HA 0.409 4.726 4.320 -0.004 0.000 0.255 321 K C -1.433 175.259 176.600 0.154 0.000 0.936 321 K CA -0.773 55.646 56.287 0.220 0.000 0.809 321 K CB 1.011 33.587 32.500 0.127 0.000 1.131 321 K HN 0.593 nan 8.250 nan 0.000 0.427 322 F N 3.621 123.394 119.950 -0.295 0.000 2.533 322 F HA 0.197 4.722 4.527 -0.004 0.000 0.378 322 F C 0.392 176.157 175.800 -0.058 0.000 1.070 322 F CA -0.161 57.637 58.000 -0.337 0.000 1.172 322 F CB 0.644 39.180 39.000 -0.774 0.000 1.085 322 F HN 0.656 nan 8.300 nan 0.000 0.552 323 A N 7.819 130.466 122.820 -0.288 0.000 2.476 323 A HA 0.360 4.677 4.320 -0.004 0.000 0.263 323 A C 0.209 177.594 177.584 -0.331 0.000 1.342 323 A CA -0.168 51.743 52.037 -0.210 0.000 0.926 323 A CB -1.098 17.881 19.000 -0.036 0.000 1.019 323 A HN 0.621 nan 8.150 nan 0.000 0.515 324 I N 1.183 121.336 120.570 -0.696 0.000 2.436 324 I HA 0.372 4.540 4.170 -0.004 0.000 0.289 324 I C 0.012 176.106 176.117 -0.037 0.000 1.010 324 I CA -0.311 60.743 61.300 -0.410 0.000 1.098 324 I CB 2.165 39.812 38.000 -0.589 0.000 1.266 324 I HN 0.310 nan 8.210 nan 0.000 0.434 325 S N 4.519 120.225 115.700 0.010 0.000 2.697 325 S HA 0.562 5.029 4.470 -0.004 0.000 0.289 325 S C -0.916 173.424 174.600 -0.433 0.000 1.149 325 S CA -1.015 57.074 58.200 -0.185 0.000 0.850 325 S CB 1.780 64.892 63.200 -0.146 0.000 1.151 325 S HN 0.620 nan 8.310 nan 0.000 0.491 326 Q N 0.177 119.500 119.800 -0.796 0.000 2.312 326 Q HA 0.736 5.074 4.340 -0.004 0.000 0.236 326 Q C -0.479 175.383 176.000 -0.231 0.000 0.965 326 Q CA -0.643 54.823 55.803 -0.560 0.000 0.894 326 Q CB 1.177 29.535 28.738 -0.634 0.000 1.225 326 Q HN 0.658 nan 8.270 nan 0.000 0.478 327 S N -0.010 115.615 115.700 -0.125 0.000 2.541 327 S HA 0.363 4.831 4.470 -0.004 0.000 0.271 327 S C -0.513 174.055 174.600 -0.053 0.000 1.133 327 S CA -0.211 57.941 58.200 -0.080 0.000 0.876 327 S CB 1.702 64.860 63.200 -0.069 0.000 1.105 327 S HN 0.768 nan 8.310 nan 0.000 0.470 328 S N 0.999 116.664 115.700 -0.058 0.000 2.593 328 S HA 0.187 4.655 4.470 -0.004 0.000 0.236 328 S C 0.653 175.186 174.600 -0.112 0.000 0.991 328 S CA 0.393 58.560 58.200 -0.056 0.000 0.963 328 S CB -0.187 62.994 63.200 -0.032 0.000 0.865 328 S HN 0.999 nan 8.310 nan 0.000 0.488 329 T N -1.954 112.526 114.554 -0.124 0.000 3.339 329 T HA 0.629 4.977 4.350 -0.004 0.000 0.292 329 T C 0.823 175.408 174.700 -0.192 0.000 1.012 329 T CA 0.031 62.033 62.100 -0.163 0.000 0.937 329 T CB 0.038 68.829 68.868 -0.129 0.000 1.164 329 T HN 1.286 nan 8.240 nan 0.000 0.509 330 G N 1.061 109.756 108.800 -0.175 0.000 2.655 330 G HA2 -0.028 3.930 3.960 -0.004 0.000 0.680 330 G HA3 -0.028 3.930 3.960 -0.004 0.000 0.680 330 G C -0.479 174.376 174.900 -0.075 0.000 1.302 330 G CA -0.653 44.368 45.100 -0.131 0.000 0.872 330 G HN 0.484 nan 8.290 nan 0.000 0.540 331 T N 0.028 114.561 114.554 -0.035 0.000 2.884 331 T HA 0.506 4.853 4.350 -0.004 0.000 0.298 331 T C 0.285 174.958 174.700 -0.045 0.000 0.998 331 T CA 0.122 62.213 62.100 -0.015 0.000 1.124 331 T CB 1.360 70.239 68.868 0.019 0.000 0.931 331 T HN 1.142 nan 8.240 nan 0.000 0.531 332 V N 5.041 124.935 119.914 -0.033 0.000 2.409 332 V HA 0.305 4.423 4.120 -0.004 0.000 0.290 332 V C -0.085 176.015 176.094 0.009 0.000 1.017 332 V CA -0.677 61.605 62.300 -0.029 0.000 0.841 332 V CB 1.345 33.142 31.823 -0.043 0.000 1.003 332 V HN 0.903 nan 8.190 nan 0.000 0.426 333 M N 4.593 124.215 119.600 0.037 0.000 2.497 333 M HA 0.371 4.849 4.480 -0.004 0.000 0.336 333 M C 1.025 177.383 176.300 0.096 0.000 1.378 333 M CA 0.195 55.534 55.300 0.066 0.000 1.375 333 M CB 0.452 33.103 32.600 0.085 0.000 1.337 333 M HN 0.778 nan 8.290 nan 0.000 0.461 334 G N 0.985 109.833 108.800 0.079 0.000 2.508 334 G HA2 0.458 4.416 3.960 -0.004 0.000 0.278 334 G HA3 0.458 4.416 3.960 -0.004 0.000 0.278 334 G C 0.915 175.882 174.900 0.112 0.000 1.389 334 G CA -0.019 45.134 45.100 0.088 0.000 1.050 334 G HN 0.724 nan 8.290 nan 0.000 0.522 335 A N -1.095 121.794 122.820 0.114 0.000 1.917 335 A HA -0.094 4.224 4.320 -0.004 0.000 0.219 335 A C 2.601 180.265 177.584 0.134 0.000 1.182 335 A CA 3.221 55.337 52.037 0.133 0.000 0.633 335 A CB -1.050 18.075 19.000 0.209 0.000 0.819 335 A HN 1.347 nan 8.150 nan 0.000 0.448 336 V N -2.182 117.806 119.914 0.124 0.000 2.594 336 V HA -0.183 3.935 4.120 -0.004 0.000 0.253 336 V C 2.091 178.258 176.094 0.121 0.000 1.069 336 V CA 1.685 64.052 62.300 0.113 0.000 1.082 336 V CB -0.883 30.997 31.823 0.094 0.000 0.680 336 V HN 0.429 nan 8.190 nan 0.000 0.469 337 I N -0.135 120.524 120.570 0.148 0.000 2.277 337 I HA -0.064 4.104 4.170 -0.004 0.000 0.243 337 I C 2.677 178.988 176.117 0.324 0.000 1.094 337 I CA 1.774 63.208 61.300 0.223 0.000 1.393 337 I CB -0.914 37.201 38.000 0.191 0.000 1.078 337 I HN 0.320 nan 8.210 nan 0.000 0.417 338 M N 0.186 119.939 119.600 0.257 0.000 2.279 338 M HA -0.189 4.289 4.480 -0.004 0.000 0.264 338 M C 1.873 178.265 176.300 0.153 0.000 1.062 338 M CA 1.424 56.880 55.300 0.261 0.000 1.099 338 M CB -0.481 32.205 32.600 0.142 0.000 1.394 338 M HN 0.209 nan 8.290 nan 0.000 0.426 339 E N -0.034 120.208 120.200 0.070 0.000 2.333 339 E HA -0.127 4.221 4.350 -0.004 0.000 0.198 339 E C 1.873 178.428 176.600 -0.075 0.000 1.007 339 E CA 0.844 57.249 56.400 0.008 0.000 0.845 339 E CB -0.176 29.555 29.700 0.052 0.000 0.766 339 E HN 0.623 nan 8.360 nan 0.000 0.507 340 G N -0.326 108.307 108.800 -0.279 0.000 2.939 340 G HA2 0.123 4.081 3.960 -0.004 0.000 0.210 340 G HA3 0.123 4.081 3.960 -0.004 0.000 0.210 340 G C 0.095 174.336 174.900 -1.099 0.000 1.160 340 G CA -0.092 44.558 45.100 -0.750 0.000 0.770 340 G HN -0.007 nan 8.290 nan 0.000 0.543 341 F N -2.356 117.635 119.950 0.068 0.000 2.650 341 F HA 0.504 5.029 4.527 -0.003 0.000 0.320 341 F C -1.043 174.825 175.800 0.114 0.000 1.091 341 F CA -1.882 56.172 58.000 0.090 0.000 0.962 341 F CB 1.290 40.386 39.000 0.160 0.000 1.363 341 F HN -0.124 nan 8.300 nan 0.000 0.482 342 Y N 1.959 122.347 120.300 0.147 0.000 2.353 342 Y HA 0.674 5.222 4.550 -0.003 0.000 0.340 342 Y C -1.084 174.711 175.900 -0.175 0.000 0.972 342 Y CA -1.588 56.509 58.100 -0.005 0.000 1.157 342 Y CB 0.828 39.292 38.460 0.007 0.000 1.157 342 Y HN 0.315 nan 8.280 nan 0.000 0.495 343 V N 7.495 127.133 119.914 -0.460 0.000 2.370 343 V HA 0.361 4.479 4.120 -0.004 0.000 0.283 343 V C -0.580 174.955 176.094 -0.932 0.000 1.023 343 V CA -0.987 60.819 62.300 -0.825 0.000 0.857 343 V CB 1.287 32.683 31.823 -0.712 0.000 0.985 343 V HN 0.559 nan 8.190 nan 0.000 0.443 344 V N 5.703 124.997 119.914 -1.033 0.000 2.350 344 V HA 0.401 4.519 4.120 -0.004 0.000 0.276 344 V C -0.362 175.241 176.094 -0.818 0.000 1.028 344 V CA -0.284 61.543 62.300 -0.789 0.000 0.860 344 V CB 1.000 32.474 31.823 -0.582 0.000 0.990 344 V HN 0.714 nan 8.190 nan 0.000 0.453 345 F N 2.904 122.354 119.950 -0.832 0.000 2.499 345 F HA 0.272 4.797 4.527 -0.004 0.000 0.353 345 F C 0.860 176.307 175.800 -0.589 0.000 1.196 345 F CA -0.416 57.030 58.000 -0.923 0.000 1.244 345 F CB 0.432 38.322 39.000 -1.850 0.000 1.577 345 F HN 0.433 nan 8.300 nan 0.000 0.614 346 D N 2.899 123.184 120.400 -0.191 0.000 2.551 346 D HA 0.084 4.722 4.640 -0.004 0.000 0.223 346 D C 1.431 177.758 176.300 0.045 0.000 1.144 346 D CA 0.121 54.087 54.000 -0.057 0.000 1.025 346 D CB 0.233 41.008 40.800 -0.042 0.000 1.085 346 D HN 0.441 nan 8.370 nan 0.000 0.506 347 R N 1.508 122.075 120.500 0.112 0.000 2.096 347 R HA -0.116 4.222 4.340 -0.004 0.000 0.235 347 R C 2.128 178.545 176.300 0.194 0.000 1.127 347 R CA 1.417 57.672 56.100 0.259 0.000 0.968 347 R CB -0.056 30.447 30.300 0.340 0.000 0.861 347 R HN 0.351 nan 8.270 nan 0.000 0.440 348 A N 1.202 124.105 122.820 0.139 0.000 1.908 348 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 348 A C 1.757 179.371 177.584 0.051 0.000 1.181 348 A CA 1.336 53.430 52.037 0.096 0.000 0.627 348 A CB -0.216 18.827 19.000 0.072 0.000 0.818 348 A HN 0.223 nan 8.150 nan 0.000 0.445 349 R N -1.444 119.067 120.500 0.018 0.000 2.507 349 R HA 0.188 4.526 4.340 -0.004 0.000 0.298 349 R C -0.047 176.256 176.300 0.005 0.000 0.999 349 R CA 0.156 56.242 56.100 -0.022 0.000 1.082 349 R CB 0.043 30.279 30.300 -0.107 0.000 1.246 349 R HN 0.500 nan 8.270 nan 0.000 0.553 350 K N 2.085 122.524 120.400 0.064 0.000 3.278 350 K HA -0.244 4.073 4.320 -0.004 0.000 0.270 350 K C -1.076 175.584 176.600 0.100 0.000 0.955 350 K CA 0.879 57.226 56.287 0.100 0.000 0.723 350 K CB -0.647 31.892 32.500 0.066 0.000 1.382 350 K HN 0.455 nan 8.250 nan 0.000 0.461 351 R N -0.138 120.419 120.500 0.095 0.000 2.710 351 R HA 0.629 4.966 4.340 -0.004 0.000 0.270 351 R C -0.928 175.430 176.300 0.096 0.000 1.021 351 R CA -1.172 54.998 56.100 0.117 0.000 0.889 351 R CB 1.110 31.454 30.300 0.072 0.000 1.243 351 R HN 0.075 nan 8.270 nan 0.000 0.464 352 I N 1.157 121.787 120.570 0.100 0.000 2.436 352 I HA 0.460 4.628 4.170 -0.004 0.000 0.289 352 I C 0.028 176.041 176.117 -0.174 0.000 1.010 352 I CA -0.897 60.285 61.300 -0.198 0.000 1.098 352 I CB 2.295 40.097 38.000 -0.331 0.000 1.266 352 I HN 0.882 nan 8.210 nan 0.000 0.434 353 G N 5.146 113.615 108.800 -0.551 0.000 2.410 353 G HA2 0.732 4.690 3.960 -0.004 0.000 0.330 353 G HA3 0.732 4.690 3.960 -0.004 0.000 0.330 353 G C -1.333 173.032 174.900 -0.892 0.000 1.142 353 G CA -0.224 44.289 45.100 -0.978 0.000 0.902 353 G HN 0.334 nan 8.290 nan 0.000 0.491 354 F N 0.177 119.781 119.950 -0.576 0.000 2.556 354 F HA 0.732 5.256 4.527 -0.004 0.000 0.314 354 F C 0.367 176.007 175.800 -0.265 0.000 1.106 354 F CA -0.545 57.234 58.000 -0.368 0.000 0.911 354 F CB 2.754 41.572 39.000 -0.304 0.000 1.190 354 F HN 0.730 nan 8.300 nan 0.000 0.448 355 A N 1.475 124.340 122.820 0.074 0.000 2.572 355 A HA 0.746 5.064 4.320 -0.004 0.000 0.295 355 A C -1.468 176.332 177.584 0.360 0.000 1.072 355 A CA -0.844 51.288 52.037 0.158 0.000 0.691 355 A CB 1.152 20.121 19.000 -0.051 0.000 1.291 355 A HN 0.459 nan 8.150 nan 0.000 0.404 356 V N 1.766 121.871 119.914 0.319 0.000 2.540 356 V HA 0.229 4.346 4.120 -0.004 0.000 0.297 356 V C 1.228 177.427 176.094 0.175 0.000 1.024 356 V CA 0.490 62.900 62.300 0.182 0.000 1.105 356 V CB 1.070 32.923 31.823 0.050 0.000 0.938 356 V HN 0.939 nan 8.190 nan 0.000 0.482 357 S N 4.131 119.876 115.700 0.074 0.000 2.564 357 S HA 0.369 4.837 4.470 -0.004 0.000 0.278 357 S C 1.231 175.940 174.600 0.181 0.000 1.333 357 S CA -0.131 58.157 58.200 0.147 0.000 1.048 357 S CB 1.232 64.495 63.200 0.104 0.000 0.900 357 S HN 1.002 nan 8.310 nan 0.000 0.505 358 A N 3.050 125.930 122.820 0.100 0.000 2.239 358 A HA 0.055 4.373 4.320 -0.004 0.000 0.209 358 A C 1.774 179.387 177.584 0.049 0.000 1.171 358 A CA 0.916 52.986 52.037 0.055 0.000 0.768 358 A CB -1.077 17.911 19.000 -0.020 0.000 0.790 358 A HN 1.227 nan 8.150 nan 0.000 0.478 359 C N -1.503 117.836 119.300 0.066 0.000 3.491 359 C HA 0.317 4.774 4.460 -0.004 0.000 0.298 359 C C 0.898 175.898 174.990 0.016 0.000 1.424 359 C CA -0.088 58.944 59.018 0.024 0.000 1.772 359 C CB -1.558 26.192 27.740 0.017 0.000 2.447 359 C HN 0.688 nan 8.230 nan 0.000 0.670 360 H N 1.342 120.398 119.070 -0.023 0.000 2.972 360 H HA 0.351 4.905 4.556 -0.003 0.000 0.343 360 H C -0.579 174.769 175.328 0.034 0.000 1.054 360 H CA 0.401 56.417 56.048 -0.054 0.000 1.412 360 H CB 0.556 30.216 29.762 -0.169 0.000 1.385 360 H HN 0.193 nan 8.280 nan 0.000 0.600 361 V N 6.746 126.588 119.914 -0.120 0.000 2.470 361 V HA 0.139 4.257 4.120 -0.004 0.000 0.276 361 V C 0.721 176.686 176.094 -0.215 0.000 1.040 361 V CA 0.217 62.391 62.300 -0.210 0.000 1.008 361 V CB -0.121 31.585 31.823 -0.194 0.000 0.990 361 V HN 1.033 nan 8.190 nan 0.000 0.477 362 H N 3.013 121.838 119.070 -0.408 0.000 2.984 362 H HA 0.715 5.269 4.556 -0.004 0.000 0.277 362 H C -1.340 173.834 175.328 -0.256 0.000 1.502 362 H CA -0.863 54.996 56.048 -0.316 0.000 1.195 362 H CB 1.764 31.392 29.762 -0.224 0.000 1.866 362 H HN 0.619 nan 8.280 nan 0.000 0.594 363 D N -1.685 118.632 120.400 -0.139 0.000 2.758 363 D HA 0.132 4.769 4.640 -0.004 0.000 0.279 363 D C 0.685 177.020 176.300 0.058 0.000 1.111 363 D CA -0.496 53.445 54.000 -0.098 0.000 1.109 363 D CB 0.889 41.709 40.800 0.035 0.000 1.428 363 D HN 0.694 nan 8.370 nan 0.000 0.586 364 E N -0.945 119.288 120.200 0.055 0.000 2.482 364 E HA -0.002 4.346 4.350 -0.004 0.000 0.196 364 E C 0.463 176.944 176.600 -0.199 0.000 1.047 364 E CA 0.590 56.941 56.400 -0.081 0.000 0.869 364 E CB -0.370 29.203 29.700 -0.210 0.000 0.836 364 E HN 0.392 nan 8.360 nan 0.000 0.520 365 F N 0.833 120.817 119.950 0.057 0.000 2.553 365 F HA 0.358 4.883 4.527 -0.004 0.000 0.282 365 F C 1.121 176.961 175.800 0.067 0.000 1.089 365 F CA -0.044 57.991 58.000 0.059 0.000 1.411 365 F CB 0.552 39.587 39.000 0.059 0.000 1.125 365 F HN -0.226 nan 8.300 nan 0.000 0.610 366 R N -1.049 119.608 120.500 0.262 0.000 2.808 366 R HA 0.608 4.946 4.340 -0.004 0.000 0.272 366 R C -0.981 175.417 176.300 0.163 0.000 0.995 366 R CA -0.634 55.572 56.100 0.177 0.000 0.917 366 R CB 2.184 32.579 30.300 0.159 0.000 1.217 366 R HN -0.162 nan 8.270 nan 0.000 0.471 367 T N -0.247 114.371 114.554 0.108 0.000 2.900 367 T HA 0.630 4.978 4.350 -0.004 0.000 0.303 367 T C -0.998 173.710 174.700 0.012 0.000 1.142 367 T CA -0.448 61.712 62.100 0.099 0.000 1.007 367 T CB 1.571 70.424 68.868 -0.025 0.000 1.156 367 T HN 0.674 nan 8.240 nan 0.000 0.490 368 A N 1.852 124.586 122.820 -0.144 0.000 2.425 368 A HA 0.768 5.085 4.320 -0.004 0.000 0.242 368 A C 0.424 177.900 177.584 -0.180 0.000 1.077 368 A CA 0.175 52.038 52.037 -0.289 0.000 0.781 368 A CB -0.308 18.237 19.000 -0.759 0.000 1.020 368 A HN 1.479 nan 8.150 nan 0.000 0.494 369 A N 0.395 123.242 122.820 0.045 0.000 2.587 369 A HA 0.682 5.000 4.320 -0.004 0.000 0.293 369 A C -1.256 176.427 177.584 0.165 0.000 1.087 369 A CA -0.437 51.652 52.037 0.086 0.000 0.692 369 A CB 1.539 20.559 19.000 0.033 0.000 1.291 369 A HN 1.402 nan 8.150 nan 0.000 0.407 370 V N 1.699 121.670 119.914 0.095 0.000 2.488 370 V HA 0.485 4.603 4.120 -0.004 0.000 0.293 370 V C -0.619 175.403 176.094 -0.120 0.000 1.027 370 V CA -0.313 61.986 62.300 -0.002 0.000 0.862 370 V CB 1.119 33.001 31.823 0.099 0.000 1.008 370 V HN 0.956 nan 8.190 nan 0.000 0.428 371 E N 2.440 122.486 120.200 -0.256 0.000 2.369 371 E HA 0.897 5.244 4.350 -0.004 0.000 0.270 371 E C -0.036 176.167 176.600 -0.660 0.000 0.909 371 E CA -0.814 55.388 56.400 -0.331 0.000 0.775 371 E CB 3.030 32.696 29.700 -0.056 0.000 1.270 371 E HN 0.852 nan 8.360 nan 0.000 0.445 372 G N 1.190 109.438 108.800 -0.920 0.000 2.441 372 G HA2 0.414 4.372 3.960 -0.004 0.000 0.294 372 G HA3 0.414 4.372 3.960 -0.004 0.000 0.294 372 G C -2.987 171.538 174.900 -0.625 0.000 1.393 372 G CA -0.756 43.625 45.100 -1.198 0.000 0.796 372 G HN 0.388 nan 8.290 nan 0.000 0.494 373 P HA 0.787 nan 4.420 nan 0.000 0.285 373 P C -1.457 175.506 177.300 -0.562 0.000 1.280 373 P CA -0.556 62.361 63.100 -0.305 0.000 0.862 373 P CB 1.721 33.507 31.700 0.144 0.000 1.153 374 F N -1.253 118.729 119.950 0.053 0.000 2.598 374 F HA 0.415 4.940 4.527 -0.004 0.000 0.327 374 F C 0.065 175.909 175.800 0.073 0.000 1.057 374 F CA -1.072 56.973 58.000 0.075 0.000 0.957 374 F CB 1.828 40.911 39.000 0.140 0.000 1.278 374 F HN -0.090 nan 8.300 nan 0.000 0.484 375 V N 1.233 121.296 119.914 0.247 0.000 2.350 375 V HA 0.476 4.594 4.120 -0.004 0.000 0.276 375 V C -0.637 175.519 176.094 0.104 0.000 1.028 375 V CA -0.309 62.076 62.300 0.141 0.000 0.860 375 V CB 1.183 33.064 31.823 0.096 0.000 0.990 375 V HN 0.781 nan 8.190 nan 0.000 0.453 376 T N 6.565 121.170 114.554 0.084 0.000 2.949 376 T HA 0.571 4.919 4.350 -0.004 0.000 0.300 376 T C -0.373 174.348 174.700 0.035 0.000 0.988 376 T CA -0.414 61.708 62.100 0.036 0.000 0.993 376 T CB 1.031 69.915 68.868 0.026 0.000 0.984 376 T HN 0.302 nan 8.240 nan 0.000 0.442 377 L N 2.145 123.379 121.223 0.018 0.000 2.399 377 L HA 0.454 4.792 4.340 -0.004 0.000 0.265 377 L C 0.315 177.194 176.870 0.014 0.000 1.089 377 L CA -0.766 54.086 54.840 0.019 0.000 0.802 377 L CB 0.377 42.444 42.059 0.012 0.000 1.180 377 L HN 0.641 nan 8.230 nan 0.000 0.454 378 D N 0.817 121.227 120.400 0.017 0.000 2.811 378 D HA -0.224 4.414 4.640 -0.004 0.000 0.231 378 D C 1.132 177.443 176.300 0.020 0.000 1.157 378 D CA 0.862 54.870 54.000 0.014 0.000 0.716 378 D CB -0.628 40.174 40.800 0.004 0.000 1.077 378 D HN 0.595 nan 8.370 nan 0.000 0.428 379 M N -0.602 119.016 119.600 0.030 0.000 2.279 379 M HA -0.171 4.307 4.480 -0.004 0.000 0.264 379 M C 2.006 178.333 176.300 0.045 0.000 1.062 379 M CA 1.335 56.658 55.300 0.039 0.000 1.099 379 M CB -0.059 32.571 32.600 0.050 0.000 1.394 379 M HN -0.087 nan 8.290 nan 0.000 0.426 380 E N 0.915 121.140 120.200 0.040 0.000 2.118 380 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 380 E C 1.387 178.009 176.600 0.037 0.000 0.992 380 E CA 1.166 57.589 56.400 0.040 0.000 0.804 380 E CB -0.211 29.508 29.700 0.030 0.000 0.741 380 E HN 0.403 nan 8.360 nan 0.000 0.458 381 D N -0.877 119.540 120.400 0.027 0.000 2.350 381 D HA -0.105 4.533 4.640 -0.004 0.000 0.216 381 D C 1.470 177.791 176.300 0.036 0.000 0.968 381 D CA 0.496 54.510 54.000 0.023 0.000 0.894 381 D CB -0.236 40.569 40.800 0.009 0.000 0.909 381 D HN 0.288 nan 8.370 nan 0.000 0.520 382 C N 0.958 120.286 119.300 0.047 0.000 2.432 382 C HA 0.094 4.552 4.460 -0.004 0.000 0.280 382 C C 1.731 176.785 174.990 0.107 0.000 1.353 382 C CA -0.054 59.003 59.018 0.064 0.000 1.766 382 C CB -1.101 26.684 27.740 0.075 0.000 1.924 382 C HN 0.237 nan 8.230 nan 0.000 0.509 383 G N -1.104 107.761 108.800 0.108 0.000 2.432 383 G HA2 0.367 4.325 3.960 -0.004 0.000 0.257 383 G HA3 0.367 4.325 3.960 -0.004 0.000 0.257 383 G C -0.827 174.178 174.900 0.175 0.000 1.238 383 G CA -0.038 45.151 45.100 0.147 0.000 0.838 383 G HN 0.434 nan 8.290 nan 0.000 0.547 384 Y N 2.605 122.971 120.300 0.109 0.000 2.319 384 Y HA 0.338 4.887 4.550 -0.002 0.000 0.328 384 Y C 0.314 176.263 175.900 0.082 0.000 1.133 384 Y CA -0.691 57.479 58.100 0.118 0.000 1.265 384 Y CB 0.656 39.208 38.460 0.152 0.000 1.218 384 Y HN 0.475 nan 8.280 nan 0.000 0.508 385 N N 0.000 118.293 118.700 -0.679 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 385 N CA 0.000 52.727 53.050 -0.539 0.000 0.885 385 N CB 0.000 38.325 38.487 -0.269 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667