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 3emc_1_A DATA FIRST_RESID 2 DATA SEQUENCE STEIPSLSAS YANSFKIGAA VHTRMLQTEG EFIAKHYNSV TAENQMKFEE DATA SEQUENCE VHPREHEYTF EAADEIVDFA VARGIGVRGH TLVWHNQTPA WMFEDASGGT DATA SEQUENCE ASREMMLSRL KQHIDTVVGR YKDQIYAWDV VNEAIEDKTD LIMRDTKWLR DATA SEQUENCE LLGEDYLVQA FNMAHEADPN ALLFYNDYNE TDPVKREKIY NLVRSLLDQG DATA SEQUENCE APVHGIGMQG HWNIHGPSMD EIRQAIERYA SLDVQLHVTE LDLSVFRHED DATA SEQUENCE QRTDLTEPTA EMAELQQKRY EDIFGLFREY RSNITSVTFW GVADNYTWLD DATA SEQUENCE NFPVRGRKNW PFVFDTELQP KDSFWRIIGQ D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 2 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 3 T N -0.290 114.271 114.554 0.011 0.000 2.486 3 T HA 0.174 4.556 4.350 0.055 0.000 0.197 3 T C -0.668 174.067 174.700 0.059 0.000 2.015 3 T CA 0.670 62.792 62.100 0.037 0.000 0.919 3 T CB -0.809 68.089 68.868 0.051 0.000 2.371 3 T HN 0.051 nan 8.240 nan 0.000 0.342 4 E N 1.199 121.454 120.200 0.093 0.000 2.118 4 E HA 0.335 4.718 4.350 0.055 0.000 0.203 4 E C 1.097 177.815 176.600 0.197 0.000 0.958 4 E CA 0.551 57.036 56.400 0.142 0.000 0.957 4 E CB -0.707 29.097 29.700 0.174 0.000 1.205 4 E HN 0.826 nan 8.360 nan 0.000 0.494 5 I N 2.028 122.748 120.570 0.251 0.000 3.115 5 I HA -0.043 4.160 4.170 0.055 0.000 0.315 5 I C -2.189 174.066 176.117 0.231 0.000 1.211 5 I CA -0.938 60.527 61.300 0.276 0.000 1.453 5 I CB -0.444 37.531 38.000 -0.041 0.000 1.307 5 I HN -0.118 nan 8.210 nan 0.000 0.568 6 P HA 0.102 nan 4.420 nan 0.000 0.274 6 P C -0.732 176.698 177.300 0.216 0.000 1.256 6 P CA -0.486 62.727 63.100 0.188 0.000 0.795 6 P CB 0.726 32.517 31.700 0.151 0.000 1.038 7 S N 0.860 116.586 115.700 0.043 0.000 2.474 7 S HA 0.093 4.596 4.470 0.055 0.000 0.276 7 S C 1.092 175.764 174.600 0.120 0.000 1.227 7 S CA -0.536 57.638 58.200 -0.043 0.000 1.050 7 S CB -0.519 62.586 63.200 -0.159 0.000 0.939 7 S HN 0.367 nan 8.310 nan 0.000 0.490 8 L N 6.174 127.591 121.223 0.324 0.000 1.989 8 L HA -0.071 4.302 4.340 0.055 0.000 0.211 8 L C 2.654 179.642 176.870 0.195 0.000 1.071 8 L CA 2.771 57.747 54.840 0.227 0.000 0.749 8 L CB -1.306 40.890 42.059 0.230 0.000 0.890 8 L HN 0.924 nan 8.230 nan 0.000 0.431 9 S N -0.487 115.281 115.700 0.113 0.000 2.368 9 S HA -0.167 4.336 4.470 0.055 0.000 0.225 9 S C 2.144 176.802 174.600 0.097 0.000 1.030 9 S CA 0.951 59.231 58.200 0.133 0.000 0.999 9 S CB -1.213 62.027 63.200 0.066 0.000 0.844 9 S HN 0.518 nan 8.310 nan 0.000 0.459 10 A N 2.373 125.207 122.820 0.023 0.000 1.978 10 A HA -0.067 4.286 4.320 0.055 0.000 0.220 10 A C 2.478 180.043 177.584 -0.032 0.000 1.170 10 A CA 2.058 54.087 52.037 -0.013 0.000 0.636 10 A CB -1.271 17.705 19.000 -0.040 0.000 0.810 10 A HN 0.884 nan 8.150 nan 0.000 0.448 11 S N -2.454 113.224 115.700 -0.037 0.000 2.547 11 S HA -0.049 4.454 4.470 0.055 0.000 0.235 11 S C 0.968 175.344 174.600 -0.374 0.000 0.980 11 S CA 0.946 59.033 58.200 -0.187 0.000 0.941 11 S CB -0.533 62.529 63.200 -0.230 0.000 0.763 11 S HN 0.594 nan 8.310 nan 0.000 0.532 12 Y N 0.186 120.431 120.300 -0.091 0.000 2.682 12 Y HA 0.605 5.188 4.550 0.056 0.000 0.251 12 Y C 2.043 177.843 175.900 -0.166 0.000 1.172 12 Y CA -0.381 57.604 58.100 -0.192 0.000 1.186 12 Y CB 0.023 38.353 38.460 -0.216 0.000 1.216 12 Y HN 0.312 nan 8.280 nan 0.000 0.540 13 A N 0.423 123.240 122.820 -0.004 0.000 2.084 13 A HA -0.205 4.147 4.320 0.055 0.000 0.221 13 A C 1.558 179.126 177.584 -0.026 0.000 1.161 13 A CA 1.886 53.916 52.037 -0.011 0.000 0.653 13 A CB -0.267 18.717 19.000 -0.027 0.000 0.802 13 A HN 0.413 nan 8.150 nan 0.000 0.457 14 N N -1.215 117.453 118.700 -0.054 0.000 2.234 14 N HA 0.181 4.954 4.740 0.055 0.000 0.227 14 N C 0.358 175.838 175.510 -0.049 0.000 1.151 14 N CA 0.626 53.651 53.050 -0.042 0.000 0.865 14 N CB 0.982 39.442 38.487 -0.045 0.000 1.066 14 N HN 0.378 nan 8.380 nan 0.000 0.515 15 S N -0.134 115.507 115.700 -0.099 0.000 3.313 15 S HA 0.353 4.856 4.470 0.055 0.000 0.247 15 S C -0.334 174.232 174.600 -0.056 0.000 1.058 15 S CA 0.054 58.151 58.200 -0.171 0.000 0.794 15 S CB 0.793 63.726 63.200 -0.445 0.000 0.842 15 S HN 0.326 nan 8.310 nan 0.000 0.526 16 F N 0.431 120.477 119.950 0.159 0.000 2.769 16 F HA 0.582 5.144 4.527 0.058 0.000 0.313 16 F C -1.285 174.539 175.800 0.039 0.000 1.146 16 F CA -1.698 56.340 58.000 0.064 0.000 0.934 16 F CB 0.476 39.484 39.000 0.013 0.000 1.283 16 F HN -0.317 nan 8.300 nan 0.000 0.443 17 K N 1.759 122.311 120.400 0.253 0.000 2.276 17 K HA 0.498 4.851 4.320 0.055 0.000 0.259 17 K C -0.884 175.847 176.600 0.218 0.000 1.001 17 K CA -0.389 55.985 56.287 0.144 0.000 0.927 17 K CB 0.611 33.104 32.500 -0.011 0.000 0.969 17 K HN 0.463 nan 8.250 nan 0.000 0.490 18 I N 2.113 122.816 120.570 0.221 0.000 2.411 18 I HA 0.270 4.473 4.170 0.055 0.000 0.284 18 I C 0.421 176.770 176.117 0.387 0.000 1.012 18 I CA -0.124 61.359 61.300 0.304 0.000 1.119 18 I CB 0.841 39.049 38.000 0.345 0.000 1.261 18 I HN 0.750 nan 8.210 nan 0.000 0.448 19 G N 4.183 113.174 108.800 0.318 0.000 2.735 19 G HA2 0.892 4.885 3.960 0.055 0.000 0.301 19 G HA3 0.892 4.885 3.960 0.055 0.000 0.301 19 G C -1.456 173.494 174.900 0.083 0.000 1.279 19 G CA -0.644 44.593 45.100 0.229 0.000 1.019 19 G HN 0.708 nan 8.290 nan 0.000 0.497 20 A N -1.238 121.427 122.820 -0.258 0.000 2.549 20 A HA 0.830 5.183 4.320 0.055 0.000 0.297 20 A C -0.183 177.191 177.584 -0.350 0.000 1.061 20 A CA -0.003 51.758 52.037 -0.460 0.000 0.690 20 A CB 1.326 19.583 19.000 -1.238 0.000 1.287 20 A HN 2.038 nan 8.150 nan 0.000 0.402 21 A N 0.864 123.446 122.820 -0.395 0.000 2.409 21 A HA 0.627 4.980 4.320 0.055 0.000 0.262 21 A C 0.378 177.703 177.584 -0.433 0.000 1.113 21 A CA 0.321 51.986 52.037 -0.619 0.000 0.790 21 A CB -0.194 17.991 19.000 -1.359 0.000 1.046 21 A HN 2.271 nan 8.150 nan 0.000 0.496 22 V N 0.480 120.192 119.914 -0.336 0.000 3.141 22 V HA 0.776 4.929 4.120 0.055 0.000 0.312 22 V C -0.595 175.415 176.094 -0.140 0.000 1.157 22 V CA -0.804 61.367 62.300 -0.214 0.000 1.041 22 V CB 1.957 33.657 31.823 -0.206 0.000 1.071 22 V HN 1.055 nan 8.190 nan 0.000 0.441 23 H N 0.542 119.493 119.070 -0.199 0.000 2.806 23 H HA 0.401 4.989 4.556 0.054 0.000 0.367 23 H C 0.903 176.129 175.328 -0.171 0.000 1.136 23 H CA 0.423 56.371 56.048 -0.166 0.000 1.178 23 H CB 2.626 32.279 29.762 -0.181 0.000 1.718 23 H HN 1.045 nan 8.280 nan 0.000 0.540 24 T N 1.721 116.234 114.554 -0.069 0.000 2.778 24 T HA -0.265 4.118 4.350 0.055 0.000 0.269 24 T C 1.808 176.554 174.700 0.077 0.000 1.050 24 T CA 1.650 63.742 62.100 -0.014 0.000 1.137 24 T CB -0.199 68.639 68.868 -0.050 0.000 0.860 24 T HN 0.742 nan 8.240 nan 0.000 0.468 25 R N 1.179 121.845 120.500 0.276 0.000 2.200 25 R HA 0.044 4.417 4.340 0.055 0.000 0.234 25 R C 2.220 178.471 176.300 -0.082 0.000 1.127 25 R CA 1.567 57.665 56.100 -0.003 0.000 0.989 25 R CB -0.718 29.455 30.300 -0.212 0.000 0.869 25 R HN 0.413 nan 8.270 nan 0.000 0.459 26 M N 0.733 120.279 119.600 -0.091 0.000 2.476 26 M HA 0.086 4.599 4.480 0.055 0.000 0.262 26 M C 1.913 178.116 176.300 -0.162 0.000 1.111 26 M CA 0.784 56.009 55.300 -0.126 0.000 1.127 26 M CB 0.015 32.540 32.600 -0.126 0.000 1.376 26 M HN 0.085 nan 8.290 nan 0.000 0.465 27 L N -0.137 120.951 121.223 -0.225 0.000 1.989 27 L HA -0.184 4.189 4.340 0.055 0.000 0.211 27 L C 2.204 178.970 176.870 -0.173 0.000 1.071 27 L CA 1.072 55.703 54.840 -0.348 0.000 0.749 27 L CB -0.737 41.062 42.059 -0.433 0.000 0.890 27 L HN 0.301 nan 8.230 nan 0.000 0.431 28 Q N -0.386 119.357 119.800 -0.094 0.000 2.292 28 Q HA -0.029 4.344 4.340 0.055 0.000 0.247 28 Q C 0.867 176.849 176.000 -0.030 0.000 0.911 28 Q CA 0.779 56.560 55.803 -0.036 0.000 0.948 28 Q CB 0.008 28.734 28.738 -0.019 0.000 1.093 28 Q HN 0.510 nan 8.270 nan 0.000 0.428 29 T N -3.316 111.213 114.554 -0.041 0.000 3.555 29 T HA 0.111 4.494 4.350 0.055 0.000 0.290 29 T C 0.382 175.067 174.700 -0.025 0.000 0.893 29 T CA 0.058 62.137 62.100 -0.034 0.000 1.029 29 T CB 0.044 68.882 68.868 -0.050 0.000 1.188 29 T HN 0.306 nan 8.240 nan 0.000 0.526 30 E N 0.620 120.800 120.200 -0.032 0.000 2.538 30 E HA 0.311 4.694 4.350 0.055 0.000 0.207 30 E C 1.783 178.428 176.600 0.075 0.000 1.002 30 E CA 0.240 56.649 56.400 0.015 0.000 0.952 30 E CB 0.610 30.302 29.700 -0.014 0.000 1.031 30 E HN 0.560 nan 8.360 nan 0.000 0.476 31 G N 2.206 111.021 108.800 0.025 0.000 2.440 31 G HA2 -0.290 3.703 3.960 0.055 0.000 0.218 31 G HA3 -0.290 3.703 3.960 0.055 0.000 0.218 31 G C 1.449 176.504 174.900 0.259 0.000 1.154 31 G CA 0.638 45.803 45.100 0.108 0.000 0.767 31 G HN 0.140 nan 8.290 nan 0.000 0.552 32 E N 0.106 120.407 120.200 0.170 0.000 2.051 32 E HA -0.127 4.256 4.350 0.055 0.000 0.192 32 E C 2.181 178.854 176.600 0.121 0.000 0.991 32 E CA 0.721 57.197 56.400 0.126 0.000 0.799 32 E CB -0.501 29.251 29.700 0.086 0.000 0.748 32 E HN 0.473 nan 8.360 nan 0.000 0.449 33 F N 1.832 121.785 119.950 0.004 0.000 2.095 33 F HA -0.171 4.388 4.527 0.054 0.000 0.298 33 F C 2.272 178.111 175.800 0.066 0.000 1.104 33 F CA 1.224 59.214 58.000 -0.016 0.000 1.232 33 F CB -0.235 38.726 39.000 -0.064 0.000 0.987 33 F HN -0.119 nan 8.300 nan 0.000 0.475 34 I N 0.130 120.851 120.570 0.253 0.000 2.179 34 I HA -0.322 3.881 4.170 0.055 0.000 0.242 34 I C 2.647 178.914 176.117 0.249 0.000 1.088 34 I CA 1.344 62.842 61.300 0.331 0.000 1.357 34 I CB -1.002 37.184 38.000 0.310 0.000 1.051 34 I HN 0.210 nan 8.210 nan 0.000 0.409 35 A N 0.468 123.408 122.820 0.200 0.000 2.019 35 A HA -0.235 4.118 4.320 0.055 0.000 0.219 35 A C 2.231 179.757 177.584 -0.097 0.000 1.164 35 A CA 1.830 53.895 52.037 0.047 0.000 0.644 35 A CB -0.374 18.620 19.000 -0.009 0.000 0.805 35 A HN 0.297 nan 8.150 nan 0.000 0.449 36 K N -0.553 119.717 120.400 -0.216 0.000 2.007 36 K HA -0.098 4.255 4.320 0.055 0.000 0.206 36 K C 1.700 177.936 176.600 -0.607 0.000 1.047 36 K CA 1.719 57.739 56.287 -0.444 0.000 0.937 36 K CB -0.315 31.806 32.500 -0.632 0.000 0.718 36 K HN 0.587 nan 8.250 nan 0.000 0.438 37 H N -1.772 116.978 119.070 -0.533 0.000 2.563 37 H HA 0.134 4.724 4.556 0.055 0.000 0.264 37 H C -0.266 174.633 175.328 -0.715 0.000 0.957 37 H CA 0.332 55.956 56.048 -0.706 0.000 1.173 37 H CB 0.303 29.368 29.762 -1.162 0.000 1.420 37 H HN 0.096 nan 8.280 nan 0.000 0.551 38 Y N 0.991 121.309 120.300 0.030 0.000 2.391 38 Y HA 0.180 4.763 4.550 0.055 0.000 0.341 38 Y C 0.826 176.744 175.900 0.030 0.000 0.965 38 Y CA -0.988 57.157 58.100 0.075 0.000 1.067 38 Y CB 0.978 39.496 38.460 0.097 0.000 1.199 38 Y HN 0.070 nan 8.280 nan 0.000 0.450 39 N N 0.298 119.100 118.700 0.169 0.000 2.273 39 N HA 0.241 5.014 4.740 0.055 0.000 0.231 39 N C -0.523 175.015 175.510 0.047 0.000 1.134 39 N CA -0.177 52.911 53.050 0.063 0.000 0.856 39 N CB 0.881 39.377 38.487 0.014 0.000 1.068 39 N HN 0.315 nan 8.380 nan 0.000 0.510 40 S N 0.549 116.320 115.700 0.118 0.000 2.535 40 S HA 0.498 5.001 4.470 0.055 0.000 0.272 40 S C -1.214 173.439 174.600 0.087 0.000 1.149 40 S CA -0.585 57.674 58.200 0.098 0.000 0.888 40 S CB 1.639 64.902 63.200 0.105 0.000 1.110 40 S HN 0.239 nan 8.310 nan 0.000 0.463 41 V N 1.047 120.988 119.914 0.046 0.000 3.114 41 V HA 0.949 5.102 4.120 0.055 0.000 0.308 41 V C -0.796 175.245 176.094 -0.088 0.000 1.168 41 V CA -0.557 61.722 62.300 -0.034 0.000 1.015 41 V CB 1.631 33.452 31.823 -0.004 0.000 1.050 41 V HN 0.788 nan 8.190 nan 0.000 0.433 42 T N 2.145 116.607 114.554 -0.154 0.000 2.886 42 T HA 0.774 5.157 4.350 0.055 0.000 0.292 42 T C -0.059 174.507 174.700 -0.225 0.000 1.012 42 T CA 0.089 62.082 62.100 -0.178 0.000 0.982 42 T CB 1.597 70.391 68.868 -0.123 0.000 1.018 42 T HN 1.481 nan 8.240 nan 0.000 0.451 43 A N 1.877 124.599 122.820 -0.164 0.000 2.444 43 A HA 0.248 4.601 4.320 0.055 0.000 0.273 43 A C 1.414 178.911 177.584 -0.145 0.000 1.136 43 A CA -0.209 51.743 52.037 -0.142 0.000 0.799 43 A CB -0.159 18.802 19.000 -0.066 0.000 1.081 43 A HN 1.069 nan 8.150 nan 0.000 0.509 44 E N 2.441 122.472 120.200 -0.282 0.000 2.118 44 E HA -0.205 4.178 4.350 0.055 0.000 0.195 44 E C 0.683 177.316 176.600 0.054 0.000 0.992 44 E CA 1.847 58.024 56.400 -0.371 0.000 0.804 44 E CB 0.060 29.509 29.700 -0.418 0.000 0.741 44 E HN 0.796 nan 8.360 nan 0.000 0.458 45 N N -1.266 117.477 118.700 0.072 0.000 1.983 45 N HA 0.008 4.780 4.740 0.055 0.000 0.234 45 N C 0.616 176.200 175.510 0.124 0.000 1.339 45 N CA 0.034 53.183 53.050 0.165 0.000 0.826 45 N CB 0.222 38.814 38.487 0.174 0.000 1.156 45 N HN 0.086 nan 8.380 nan 0.000 0.468 46 Q N 0.197 120.010 119.800 0.022 0.000 2.515 46 Q HA 0.209 4.582 4.340 0.055 0.000 0.214 46 Q C 1.145 177.211 176.000 0.111 0.000 0.971 46 Q CA 0.667 56.479 55.803 0.015 0.000 0.952 46 Q CB 0.102 28.766 28.738 -0.124 0.000 0.999 46 Q HN 0.282 nan 8.270 nan 0.000 0.524 47 M N -0.604 119.098 119.600 0.169 0.000 2.300 47 M HA 0.142 4.655 4.480 0.055 0.000 0.313 47 M C -0.297 176.195 176.300 0.321 0.000 0.988 47 M CA 0.035 55.495 55.300 0.266 0.000 1.012 47 M CB 0.885 33.624 32.600 0.232 0.000 1.586 47 M HN -0.060 nan 8.290 nan 0.000 0.562 48 K N 0.085 120.654 120.400 0.281 0.000 2.219 48 K HA 0.058 4.411 4.320 0.055 0.000 0.258 48 K C 0.632 177.449 176.600 0.361 0.000 1.008 48 K CA -0.327 56.152 56.287 0.321 0.000 0.928 48 K CB 0.843 33.535 32.500 0.321 0.000 0.983 48 K HN -0.106 nan 8.250 nan 0.000 0.484 49 F N 2.593 122.687 119.950 0.239 0.000 2.045 49 F HA -0.306 4.254 4.527 0.055 0.000 0.297 49 F C 2.193 178.074 175.800 0.135 0.000 1.114 49 F CA 2.396 60.504 58.000 0.181 0.000 1.207 49 F CB -0.238 38.742 39.000 -0.034 0.000 0.964 49 F HN 0.741 nan 8.300 nan 0.000 0.486 50 E N -1.002 119.441 120.200 0.404 0.000 2.153 50 E HA -0.203 4.180 4.350 0.055 0.000 0.194 50 E C 1.785 178.505 176.600 0.199 0.000 0.988 50 E CA 1.449 57.998 56.400 0.249 0.000 0.811 50 E CB -0.580 29.192 29.700 0.121 0.000 0.746 50 E HN 0.443 nan 8.360 nan 0.000 0.466 51 E N 0.871 121.185 120.200 0.191 0.000 2.158 51 E HA -0.084 4.299 4.350 0.055 0.000 0.191 51 E C 2.298 178.946 176.600 0.080 0.000 0.982 51 E CA 1.575 58.053 56.400 0.130 0.000 0.823 51 E CB 0.490 30.270 29.700 0.133 0.000 0.766 51 E HN 0.469 nan 8.360 nan 0.000 0.468 52 V N -2.161 117.800 119.914 0.078 0.000 3.643 52 V HA 0.224 4.377 4.120 0.055 0.000 0.280 52 V C 0.559 176.556 176.094 -0.162 0.000 1.351 52 V CA 0.175 62.391 62.300 -0.139 0.000 1.073 52 V CB 0.053 31.758 31.823 -0.197 0.000 0.863 52 V HN 0.061 nan 8.190 nan 0.000 0.436 53 H N 1.468 120.481 119.070 -0.095 0.000 2.695 53 H HA 0.413 5.001 4.556 0.055 0.000 0.222 53 H C -2.307 173.133 175.328 0.186 0.000 1.412 53 H CA -1.870 54.075 56.048 -0.171 0.000 1.347 53 H CB 1.368 30.998 29.762 -0.219 0.000 1.858 53 H HN 0.196 nan 8.280 nan 0.000 0.519 54 P HA -0.099 nan 4.420 nan 0.000 0.218 54 P C -0.100 177.304 177.300 0.173 0.000 1.149 54 P CA 0.797 64.014 63.100 0.194 0.000 0.817 54 P CB 1.011 32.763 31.700 0.087 0.000 0.785 55 R N -1.053 119.394 120.500 -0.088 0.000 2.795 55 R HA 0.241 4.614 4.340 0.055 0.000 0.275 55 R C 1.169 176.799 176.300 -1.117 0.000 0.981 55 R CA -0.665 55.095 56.100 -0.566 0.000 0.917 55 R CB 1.306 31.426 30.300 -0.301 0.000 1.202 55 R HN -0.166 nan 8.270 nan 0.000 0.469 56 E N 0.894 119.877 120.200 -2.029 0.000 2.086 56 E HA -0.244 4.139 4.350 0.055 0.000 0.200 56 E C 0.475 176.493 176.600 -0.971 0.000 1.012 56 E CA 1.575 56.685 56.400 -2.150 0.000 0.812 56 E CB 0.145 28.741 29.700 -1.841 0.000 0.743 56 E HN 0.516 nan 8.360 nan 0.000 0.453 57 H N -0.760 118.087 119.070 -0.373 0.000 2.505 57 H HA 0.302 4.891 4.556 0.056 0.000 0.289 57 H C -0.374 174.903 175.328 -0.085 0.000 1.052 57 H CA 0.182 56.145 56.048 -0.142 0.000 1.156 57 H CB 0.274 29.970 29.762 -0.111 0.000 1.507 57 H HN 0.212 nan 8.280 nan 0.000 0.548 58 E N 0.527 120.667 120.200 -0.100 0.000 2.263 58 E HA 0.279 4.662 4.350 0.055 0.000 0.268 58 E C -1.515 174.987 176.600 -0.163 0.000 0.884 58 E CA -0.628 55.743 56.400 -0.048 0.000 0.766 58 E CB 1.464 31.142 29.700 -0.037 0.000 1.196 58 E HN 0.021 nan 8.360 nan 0.000 0.416 59 Y N 1.406 121.654 120.300 -0.087 0.000 2.387 59 Y HA 0.340 4.923 4.550 0.055 0.000 0.336 59 Y C 0.298 176.071 175.900 -0.211 0.000 1.067 59 Y CA -0.564 57.383 58.100 -0.255 0.000 1.114 59 Y CB 2.325 40.576 38.460 -0.347 0.000 1.208 59 Y HN 0.414 nan 8.280 nan 0.000 0.458 60 T N -0.046 114.403 114.554 -0.175 0.000 3.241 60 T HA 0.311 4.694 4.350 0.055 0.000 0.387 60 T C -0.279 174.366 174.700 -0.092 0.000 1.451 60 T CA -0.473 61.588 62.100 -0.065 0.000 1.363 60 T CB -0.684 68.173 68.868 -0.019 0.000 1.074 60 T HN 0.388 nan 8.240 nan 0.000 0.598 61 F N 0.844 120.868 119.950 0.123 0.000 2.765 61 F HA 0.288 4.848 4.527 0.054 0.000 0.302 61 F C 2.087 177.952 175.800 0.108 0.000 1.111 61 F CA -0.771 57.306 58.000 0.128 0.000 1.359 61 F CB 0.003 39.061 39.000 0.096 0.000 1.097 61 F HN 0.576 nan 8.300 nan 0.000 0.577 62 E N 1.160 121.491 120.200 0.220 0.000 2.055 62 E HA -0.324 4.059 4.350 0.055 0.000 0.209 62 E C 2.436 179.109 176.600 0.122 0.000 1.036 62 E CA 1.888 58.377 56.400 0.148 0.000 0.849 62 E CB -0.139 29.617 29.700 0.094 0.000 0.767 62 E HN 0.308 nan 8.360 nan 0.000 0.461 63 A N 0.918 123.789 122.820 0.085 0.000 1.883 63 A HA -0.141 4.212 4.320 0.055 0.000 0.217 63 A C 2.439 180.048 177.584 0.041 0.000 1.186 63 A CA 2.293 54.343 52.037 0.022 0.000 0.624 63 A CB -1.019 17.950 19.000 -0.052 0.000 0.822 63 A HN 0.484 nan 8.150 nan 0.000 0.444 64 A N -0.173 122.724 122.820 0.129 0.000 1.933 64 A HA -0.179 4.174 4.320 0.055 0.000 0.218 64 A C 1.765 179.427 177.584 0.130 0.000 1.175 64 A CA 1.903 54.026 52.037 0.143 0.000 0.628 64 A CB -0.595 18.615 19.000 0.350 0.000 0.814 64 A HN 0.465 nan 8.150 nan 0.000 0.444 65 D N -0.233 120.306 120.400 0.231 0.000 2.144 65 D HA -0.125 4.548 4.640 0.055 0.000 0.199 65 D C 1.922 178.289 176.300 0.111 0.000 0.984 65 D CA 1.408 55.530 54.000 0.204 0.000 0.834 65 D CB -0.348 40.568 40.800 0.192 0.000 0.955 65 D HN 0.655 nan 8.370 nan 0.000 0.465 66 E N 0.144 120.395 120.200 0.084 0.000 2.077 66 E HA -0.100 4.283 4.350 0.055 0.000 0.193 66 E C 2.362 179.002 176.600 0.067 0.000 0.989 66 E CA 0.434 56.873 56.400 0.065 0.000 0.800 66 E CB 0.006 29.727 29.700 0.035 0.000 0.746 66 E HN 0.301 nan 8.360 nan 0.000 0.452 67 I N 0.701 121.283 120.570 0.020 0.000 2.179 67 I HA -0.261 3.941 4.170 0.055 0.000 0.242 67 I C 2.348 178.502 176.117 0.062 0.000 1.088 67 I CA 0.857 62.167 61.300 0.015 0.000 1.357 67 I CB -0.244 37.717 38.000 -0.066 0.000 1.051 67 I HN 0.009 nan 8.210 nan 0.000 0.409 68 V N 0.692 120.592 119.914 -0.023 0.000 2.343 68 V HA -0.291 3.862 4.120 0.055 0.000 0.247 68 V C 2.050 178.159 176.094 0.025 0.000 1.051 68 V CA 1.998 64.263 62.300 -0.058 0.000 1.036 68 V CB -0.689 31.034 31.823 -0.166 0.000 0.654 68 V HN 0.374 nan 8.190 nan 0.000 0.451 69 D N -0.449 119.990 120.400 0.065 0.000 2.123 69 D HA -0.183 4.490 4.640 0.055 0.000 0.196 69 D C 1.832 178.176 176.300 0.073 0.000 0.992 69 D CA 1.265 55.304 54.000 0.065 0.000 0.833 69 D CB -0.333 40.514 40.800 0.078 0.000 0.954 69 D HN 0.444 nan 8.370 nan 0.000 0.455 70 F N 1.402 121.340 119.950 -0.020 0.000 2.069 70 F HA -0.202 4.358 4.527 0.055 0.000 0.298 70 F C 2.125 177.911 175.800 -0.024 0.000 1.113 70 F CA 1.883 59.871 58.000 -0.020 0.000 1.214 70 F CB -0.448 38.538 39.000 -0.023 0.000 0.978 70 F HN -0.043 nan 8.300 nan 0.000 0.474 71 A N 0.018 122.815 122.820 -0.037 0.000 1.841 71 A HA -0.107 4.246 4.320 0.055 0.000 0.214 71 A C 2.285 179.776 177.584 -0.154 0.000 1.195 71 A CA 2.030 53.985 52.037 -0.137 0.000 0.611 71 A CB -1.436 17.574 19.000 0.016 0.000 0.835 71 A HN 0.268 nan 8.150 nan 0.000 0.443 72 V N 0.072 119.937 119.914 -0.082 0.000 2.469 72 V HA -0.253 3.900 4.120 0.055 0.000 0.251 72 V C 2.916 178.958 176.094 -0.086 0.000 1.064 72 V CA 1.900 64.161 62.300 -0.066 0.000 1.066 72 V CB -1.180 30.628 31.823 -0.026 0.000 0.667 72 V HN 0.612 nan 8.190 nan 0.000 0.461 73 A N -0.395 122.360 122.820 -0.108 0.000 2.119 73 A HA -0.082 4.271 4.320 0.055 0.000 0.217 73 A C 2.188 179.682 177.584 -0.151 0.000 1.153 73 A CA 1.027 53.000 52.037 -0.108 0.000 0.692 73 A CB -0.298 18.646 19.000 -0.093 0.000 0.799 73 A HN 0.557 nan 8.150 nan 0.000 0.458 74 R N -1.637 118.732 120.500 -0.219 0.000 2.472 74 R HA 0.276 4.649 4.340 0.055 0.000 0.279 74 R C 0.990 177.191 176.300 -0.165 0.000 0.953 74 R CA 0.433 56.395 56.100 -0.230 0.000 1.088 74 R CB 0.292 30.359 30.300 -0.387 0.000 1.197 74 R HN 0.549 nan 8.270 nan 0.000 0.536 75 G N 1.779 110.502 108.800 -0.129 0.000 2.160 75 G HA2 -0.277 3.716 3.960 0.055 0.000 0.251 75 G HA3 -0.277 3.716 3.960 0.055 0.000 0.251 75 G C 0.111 174.952 174.900 -0.098 0.000 1.008 75 G CA -0.022 45.020 45.100 -0.098 0.000 0.724 75 G HN 0.261 nan 8.290 nan 0.000 0.514 76 I N 1.397 121.901 120.570 -0.110 0.000 2.331 76 I HA 0.497 4.700 4.170 0.055 0.000 0.292 76 I C 1.386 177.473 176.117 -0.051 0.000 0.998 76 I CA -0.303 60.952 61.300 -0.076 0.000 1.267 76 I CB 1.313 39.268 38.000 -0.075 0.000 1.386 76 I HN 0.140 nan 8.210 nan 0.000 0.476 77 G N 5.193 113.959 108.800 -0.056 0.000 2.634 77 G HA2 0.468 4.461 3.960 0.055 0.000 0.255 77 G HA3 0.468 4.461 3.960 0.055 0.000 0.255 77 G C -0.621 174.358 174.900 0.131 0.000 1.205 77 G CA -0.217 44.872 45.100 -0.018 0.000 0.884 77 G HN 0.394 nan 8.290 nan 0.000 0.549 78 V N 1.024 121.080 119.914 0.237 0.000 2.623 78 V HA 0.426 4.579 4.120 0.055 0.000 0.304 78 V C -0.116 175.871 176.094 -0.179 0.000 1.054 78 V CA -0.826 61.487 62.300 0.022 0.000 0.882 78 V CB 1.793 33.540 31.823 -0.128 0.000 1.002 78 V HN 0.769 nan 8.190 nan 0.000 0.424 79 R N 2.349 122.656 120.500 -0.322 0.000 2.368 79 R HA 0.630 5.003 4.340 0.055 0.000 0.302 79 R C 0.384 176.311 176.300 -0.623 0.000 1.002 79 R CA -0.475 55.274 56.100 -0.586 0.000 0.929 79 R CB 1.898 31.910 30.300 -0.480 0.000 1.073 79 R HN 0.890 nan 8.270 nan 0.000 0.464 80 G N 1.395 109.583 108.800 -1.019 0.000 2.353 80 G HA2 0.100 4.093 3.960 0.055 0.000 0.284 80 G HA3 0.100 4.093 3.960 0.055 0.000 0.284 80 G C -0.964 173.622 174.900 -0.523 0.000 1.172 80 G CA -0.198 43.992 45.100 -1.517 0.000 0.854 80 G HN 0.536 nan 8.290 nan 0.000 0.485 81 H N 1.730 120.658 119.070 -0.236 0.000 2.556 81 H HA 0.460 5.047 4.556 0.052 0.000 0.310 81 H C 0.609 176.048 175.328 0.186 0.000 1.057 81 H CA 0.414 56.462 56.048 -0.000 0.000 1.264 81 H CB 0.558 30.334 29.762 0.024 0.000 1.404 81 H HN 0.716 nan 8.280 nan 0.000 0.462 82 T N 4.350 118.821 114.554 -0.138 0.000 0.551 82 T HA -0.186 4.197 4.350 0.055 0.000 0.772 82 T C 0.850 175.615 174.700 0.109 0.000 0.992 82 T CA 1.131 63.138 62.100 -0.155 0.000 4.070 82 T CB -0.310 68.227 68.868 -0.553 0.000 2.299 82 T HN 0.725 nan 8.240 nan 0.000 0.397 83 L N 4.408 125.682 121.223 0.085 0.000 2.286 83 L HA 0.299 4.672 4.340 0.055 0.000 0.203 83 L C 0.814 177.735 176.870 0.084 0.000 1.068 83 L CA 0.268 55.172 54.840 0.107 0.000 0.811 83 L CB 0.405 42.413 42.059 -0.085 0.000 0.989 83 L HN 0.485 nan 8.230 nan 0.000 0.467 84 V N -0.180 119.675 119.914 -0.099 0.000 2.350 84 V HA 0.328 4.481 4.120 0.055 0.000 0.285 84 V C -1.408 174.661 176.094 -0.041 0.000 1.014 84 V CA -0.471 61.608 62.300 -0.368 0.000 0.831 84 V CB 1.508 32.906 31.823 -0.708 0.000 1.000 84 V HN 0.224 nan 8.190 nan 0.000 0.433 85 W N 5.620 126.902 121.300 -0.029 0.000 3.296 85 W HA 0.471 5.157 4.660 0.043 0.000 0.314 85 W C 0.965 177.686 176.519 0.336 0.000 1.238 85 W CA -0.971 56.433 57.345 0.098 0.000 1.193 85 W CB 1.300 30.738 29.460 -0.038 0.000 1.383 85 W HN 0.748 nan 8.180 nan 0.000 0.545 86 H N 1.063 120.177 119.070 0.073 0.000 2.524 86 H HA 0.172 4.758 4.556 0.052 0.000 0.282 86 H C -0.552 174.487 175.328 -0.482 0.000 1.016 86 H CA 0.748 56.727 56.048 -0.114 0.000 1.270 86 H CB -0.069 29.637 29.762 -0.093 0.000 1.394 86 H HN 0.363 nan 8.280 nan 0.000 0.568 87 N N 0.859 118.595 118.700 -1.606 0.000 2.459 87 N HA 0.075 4.847 4.740 0.055 0.000 0.288 87 N C -0.396 174.567 175.510 -0.912 0.000 1.186 87 N CA -0.652 51.532 53.050 -1.443 0.000 0.917 87 N CB 1.184 38.361 38.487 -2.182 0.000 1.219 87 N HN 0.071 nan 8.380 nan 0.000 0.525 88 Q N -0.835 118.670 119.800 -0.492 0.000 2.437 88 Q HA -0.190 4.183 4.340 0.055 0.000 0.274 88 Q C -0.993 174.970 176.000 -0.062 0.000 1.165 88 Q CA 0.613 56.326 55.803 -0.150 0.000 0.925 88 Q CB -1.595 27.178 28.738 0.059 0.000 1.327 88 Q HN 0.494 nan 8.270 nan 0.000 0.505 89 T N 1.890 116.332 114.554 -0.187 0.000 2.791 89 T HA 0.401 4.784 4.350 0.055 0.000 0.288 89 T C -2.092 172.323 174.700 -0.476 0.000 0.999 89 T CA -1.150 60.722 62.100 -0.380 0.000 0.952 89 T CB 1.534 70.164 68.868 -0.397 0.000 0.938 89 T HN 0.041 nan 8.240 nan 0.000 0.444 90 P HA 0.114 nan 4.420 nan 0.000 0.266 90 P C 0.722 177.640 177.300 -0.636 0.000 1.193 90 P CA -0.179 62.644 63.100 -0.462 0.000 0.770 90 P CB 0.713 32.227 31.700 -0.309 0.000 0.836 91 A N 4.479 127.114 122.820 -0.308 0.000 1.940 91 A HA -0.168 4.185 4.320 0.055 0.000 0.219 91 A C 2.096 179.514 177.584 -0.277 0.000 1.176 91 A CA 1.564 53.474 52.037 -0.213 0.000 0.631 91 A CB -1.702 17.250 19.000 -0.080 0.000 0.814 91 A HN 0.872 nan 8.150 nan 0.000 0.446 92 W N -0.720 120.425 121.300 -0.258 0.000 2.325 92 W HA -0.271 4.424 4.660 0.058 0.000 0.299 92 W C 1.642 177.944 176.519 -0.362 0.000 1.215 92 W CA 1.707 58.897 57.345 -0.259 0.000 1.244 92 W CB -0.980 28.335 29.460 -0.242 0.000 1.140 92 W HN 0.369 nan 8.180 nan 0.000 0.523 93 M N 1.420 120.093 119.600 -1.545 0.000 2.149 93 M HA -0.118 4.395 4.480 0.055 0.000 0.261 93 M C 1.133 176.759 176.300 -1.123 0.000 1.064 93 M CA 1.828 56.030 55.300 -1.830 0.000 1.102 93 M CB -1.006 30.070 32.600 -2.540 0.000 1.369 93 M HN -0.016 nan 8.290 nan 0.000 0.408 94 F N 0.155 119.737 119.950 -0.613 0.000 2.664 94 F HA 0.379 4.940 4.527 0.056 0.000 0.303 94 F C 0.213 175.854 175.800 -0.265 0.000 1.092 94 F CA -0.461 57.263 58.000 -0.461 0.000 1.305 94 F CB -0.430 38.260 39.000 -0.517 0.000 1.054 94 F HN 0.118 nan 8.300 nan 0.000 0.565 95 E N 0.227 120.390 120.200 -0.062 0.000 2.299 95 E HA 0.345 4.728 4.350 0.055 0.000 0.265 95 E C -0.959 175.649 176.600 0.014 0.000 0.911 95 E CA -0.998 55.395 56.400 -0.012 0.000 0.789 95 E CB 1.645 31.343 29.700 -0.003 0.000 1.246 95 E HN 0.027 nan 8.360 nan 0.000 0.427 96 D N -0.230 120.178 120.400 0.013 0.000 2.549 96 D HA 0.342 5.015 4.640 0.055 0.000 0.270 96 D C 0.670 176.985 176.300 0.024 0.000 1.181 96 D CA -0.612 53.402 54.000 0.024 0.000 1.070 96 D CB 0.443 41.253 40.800 0.016 0.000 1.154 96 D HN 0.374 nan 8.370 nan 0.000 0.602 97 A N -0.267 122.567 122.820 0.024 0.000 1.978 97 A HA -0.124 4.228 4.320 0.055 0.000 0.220 97 A C 1.872 179.464 177.584 0.012 0.000 1.170 97 A CA 2.159 54.208 52.037 0.020 0.000 0.636 97 A CB -1.107 17.905 19.000 0.020 0.000 0.810 97 A HN 0.622 nan 8.150 nan 0.000 0.448 98 S N -2.174 113.531 115.700 0.009 0.000 2.631 98 S HA 0.399 4.902 4.470 0.055 0.000 0.217 98 S C 1.330 175.930 174.600 -0.000 0.000 0.958 98 S CA 0.971 59.173 58.200 0.003 0.000 0.920 98 S CB -0.265 62.936 63.200 0.001 0.000 0.776 98 S HN 1.907 nan 8.310 nan 0.000 0.517 99 G N 0.124 108.925 108.800 0.002 0.000 2.176 99 G HA2 -0.142 3.851 3.960 0.055 0.000 0.253 99 G HA3 -0.142 3.851 3.960 0.055 0.000 0.253 99 G C 0.496 175.389 174.900 -0.011 0.000 0.979 99 G CA -0.107 44.991 45.100 -0.004 0.000 0.641 99 G HN 1.063 nan 8.290 nan 0.000 0.530 100 G N -0.402 108.392 108.800 -0.010 0.000 2.563 100 G HA2 0.653 4.645 3.960 0.055 0.000 0.283 100 G HA3 0.653 4.645 3.960 0.055 0.000 0.283 100 G C 0.650 175.538 174.900 -0.020 0.000 1.309 100 G CA 0.713 45.803 45.100 -0.017 0.000 1.022 100 G HN 1.344 nan 8.290 nan 0.000 0.501 101 T N -2.032 112.505 114.554 -0.029 0.000 2.918 101 T HA 0.536 4.919 4.350 0.055 0.000 0.302 101 T C 0.507 175.196 174.700 -0.018 0.000 1.045 101 T CA 0.069 62.148 62.100 -0.034 0.000 1.114 101 T CB 1.173 70.010 68.868 -0.052 0.000 0.965 101 T HN 0.982 nan 8.240 nan 0.000 0.540 102 A N 2.957 125.768 122.820 -0.015 0.000 2.351 102 A HA 0.569 4.921 4.320 0.055 0.000 0.257 102 A C 0.954 178.539 177.584 0.002 0.000 1.087 102 A CA -0.429 51.606 52.037 -0.003 0.000 0.798 102 A CB -0.150 18.841 19.000 -0.015 0.000 1.033 102 A HN 1.303 nan 8.150 nan 0.000 0.488 103 S N 1.046 116.755 115.700 0.016 0.000 2.634 103 S HA 0.249 4.752 4.470 0.055 0.000 0.261 103 S C 1.229 175.850 174.600 0.035 0.000 1.271 103 S CA 0.123 58.336 58.200 0.022 0.000 0.985 103 S CB 0.669 63.885 63.200 0.027 0.000 0.968 103 S HN 0.840 nan 8.310 nan 0.000 0.568 104 R N 0.385 120.910 120.500 0.041 0.000 2.096 104 R HA -0.127 4.246 4.340 0.055 0.000 0.235 104 R C 1.602 177.946 176.300 0.073 0.000 1.127 104 R CA 1.843 57.980 56.100 0.061 0.000 0.968 104 R CB -0.498 29.838 30.300 0.060 0.000 0.861 104 R HN 0.784 nan 8.270 nan 0.000 0.440 105 E N 0.500 120.738 120.200 0.062 0.000 2.051 105 E HA -0.164 4.219 4.350 0.055 0.000 0.192 105 E C 2.019 178.666 176.600 0.078 0.000 0.991 105 E CA 1.869 58.309 56.400 0.068 0.000 0.799 105 E CB -0.224 29.509 29.700 0.056 0.000 0.748 105 E HN 0.369 nan 8.360 nan 0.000 0.449 106 M N -0.422 119.220 119.600 0.070 0.000 2.080 106 M HA -0.160 4.353 4.480 0.055 0.000 0.260 106 M C 2.081 178.435 176.300 0.089 0.000 1.068 106 M CA 1.173 56.520 55.300 0.078 0.000 1.109 106 M CB -0.277 32.359 32.600 0.060 0.000 1.342 106 M HN 0.130 nan 8.290 nan 0.000 0.405 107 M N 0.285 119.931 119.600 0.076 0.000 2.080 107 M HA -0.178 4.335 4.480 0.055 0.000 0.260 107 M C 2.252 178.652 176.300 0.167 0.000 1.068 107 M CA 1.864 57.220 55.300 0.094 0.000 1.109 107 M CB -1.305 31.358 32.600 0.105 0.000 1.342 107 M HN 0.342 nan 8.290 nan 0.000 0.405 108 L N -0.080 121.234 121.223 0.153 0.000 2.017 108 L HA -0.229 4.144 4.340 0.055 0.000 0.208 108 L C 2.746 179.708 176.870 0.154 0.000 1.073 108 L CA 1.736 56.670 54.840 0.157 0.000 0.745 108 L CB -0.780 41.354 42.059 0.125 0.000 0.894 108 L HN 0.424 nan 8.230 nan 0.000 0.432 109 S N -0.377 115.406 115.700 0.138 0.000 2.383 109 S HA -0.183 4.320 4.470 0.055 0.000 0.227 109 S C 2.070 176.781 174.600 0.186 0.000 1.026 109 S CA 0.706 58.990 58.200 0.140 0.000 0.981 109 S CB -0.354 62.919 63.200 0.121 0.000 0.818 109 S HN 0.328 nan 8.310 nan 0.000 0.472 110 R N 0.275 120.901 120.500 0.210 0.000 2.075 110 R HA 0.082 4.455 4.340 0.055 0.000 0.232 110 R C 2.393 178.902 176.300 0.349 0.000 1.126 110 R CA 1.340 57.616 56.100 0.294 0.000 0.963 110 R CB -0.652 29.802 30.300 0.256 0.000 0.858 110 R HN 0.398 nan 8.270 nan 0.000 0.435 111 L N 1.549 122.959 121.223 0.312 0.000 2.046 111 L HA -0.167 4.206 4.340 0.055 0.000 0.208 111 L C 2.136 179.161 176.870 0.258 0.000 1.077 111 L CA 1.865 56.911 54.840 0.343 0.000 0.747 111 L CB -0.435 41.816 42.059 0.320 0.000 0.896 111 L HN -0.082 nan 8.230 nan 0.000 0.432 112 K N -0.384 120.133 120.400 0.196 0.000 2.026 112 K HA -0.188 4.165 4.320 0.055 0.000 0.208 112 K C 2.054 178.730 176.600 0.126 0.000 1.048 112 K CA 1.925 58.291 56.287 0.130 0.000 0.929 112 K CB -0.292 32.273 32.500 0.109 0.000 0.713 112 K HN 0.565 nan 8.250 nan 0.000 0.439 113 Q N -1.279 118.630 119.800 0.182 0.000 2.119 113 Q HA -0.186 4.187 4.340 0.055 0.000 0.201 113 Q C 2.090 178.207 176.000 0.195 0.000 0.972 113 Q CA 1.724 57.633 55.803 0.177 0.000 0.847 113 Q CB -0.331 28.552 28.738 0.241 0.000 0.903 113 Q HN 0.561 nan 8.270 nan 0.000 0.433 114 H N 0.912 120.112 119.070 0.217 0.000 2.293 114 H HA -0.087 4.503 4.556 0.055 0.000 0.300 114 H C 1.844 177.184 175.328 0.021 0.000 1.082 114 H CA 1.830 57.988 56.048 0.182 0.000 1.308 114 H CB -0.113 29.744 29.762 0.159 0.000 1.375 114 H HN 0.122 nan 8.280 nan 0.000 0.495 115 I N 0.387 120.958 120.570 0.002 0.000 2.179 115 I HA -0.274 3.929 4.170 0.055 0.000 0.242 115 I C 1.874 177.865 176.117 -0.210 0.000 1.088 115 I CA 1.514 62.716 61.300 -0.163 0.000 1.357 115 I CB -0.274 37.671 38.000 -0.091 0.000 1.051 115 I HN 0.380 nan 8.210 nan 0.000 0.409 116 D N 0.402 120.729 120.400 -0.121 0.000 2.123 116 D HA -0.147 4.526 4.640 0.055 0.000 0.196 116 D C 2.196 178.373 176.300 -0.206 0.000 0.992 116 D CA 1.664 55.585 54.000 -0.132 0.000 0.833 116 D CB -0.297 40.460 40.800 -0.072 0.000 0.954 116 D HN 0.308 nan 8.370 nan 0.000 0.455 117 T N 0.365 114.769 114.554 -0.251 0.000 2.732 117 T HA -0.054 4.329 4.350 0.055 0.000 0.261 117 T C 2.291 176.760 174.700 -0.384 0.000 1.040 117 T CA 0.730 62.594 62.100 -0.394 0.000 1.145 117 T CB -0.278 68.170 68.868 -0.699 0.000 0.866 117 T HN -0.044 nan 8.240 nan 0.000 0.427 118 V N 1.210 120.936 119.914 -0.313 0.000 2.255 118 V HA -0.106 4.047 4.120 0.055 0.000 0.243 118 V C 2.700 178.683 176.094 -0.185 0.000 1.038 118 V CA 1.269 63.466 62.300 -0.173 0.000 1.008 118 V CB -0.712 30.978 31.823 -0.222 0.000 0.645 118 V HN 0.274 nan 8.190 nan 0.000 0.449 119 V N 1.033 120.743 119.914 -0.339 0.000 2.343 119 V HA -0.157 3.996 4.120 0.055 0.000 0.247 119 V C 2.653 178.687 176.094 -0.099 0.000 1.051 119 V CA 2.168 64.296 62.300 -0.286 0.000 1.036 119 V CB -1.432 30.098 31.823 -0.488 0.000 0.654 119 V HN 0.620 nan 8.190 nan 0.000 0.451 120 G N -0.432 108.259 108.800 -0.182 0.000 2.422 120 G HA2 -0.298 3.695 3.960 0.055 0.000 0.218 120 G HA3 -0.298 3.695 3.960 0.055 0.000 0.218 120 G C 1.694 176.461 174.900 -0.222 0.000 1.146 120 G CA 0.896 45.898 45.100 -0.162 0.000 0.769 120 G HN 0.427 nan 8.290 nan 0.000 0.547 121 R N -0.664 119.593 120.500 -0.405 0.000 2.103 121 R HA -0.142 4.231 4.340 0.055 0.000 0.242 121 R C 1.150 177.099 176.300 -0.586 0.000 1.142 121 R CA 1.430 57.124 56.100 -0.678 0.000 0.960 121 R CB -0.286 29.252 30.300 -1.270 0.000 0.858 121 R HN 0.467 nan 8.270 nan 0.000 0.439 122 Y N 0.517 120.783 120.300 -0.056 0.000 2.625 122 Y HA 0.262 4.845 4.550 0.055 0.000 0.285 122 Y C -0.032 175.907 175.900 0.066 0.000 1.168 122 Y CA -0.565 57.545 58.100 0.017 0.000 1.250 122 Y CB -0.161 38.349 38.460 0.084 0.000 1.130 122 Y HN -0.089 nan 8.280 nan 0.000 0.526 123 K N 1.834 122.305 120.400 0.119 0.000 2.504 123 K HA -0.164 4.189 4.320 0.055 0.000 0.278 123 K C 0.094 176.756 176.600 0.104 0.000 1.025 123 K CA 1.243 57.590 56.287 0.101 0.000 1.093 123 K CB 0.083 32.595 32.500 0.020 0.000 0.873 123 K HN 0.466 nan 8.250 nan 0.000 0.483 124 D N 2.137 122.609 120.400 0.120 0.000 2.792 124 D HA -0.210 4.463 4.640 0.055 0.000 0.192 124 D C 0.548 176.911 176.300 0.105 0.000 1.007 124 D CA 1.650 55.709 54.000 0.099 0.000 1.020 124 D CB -0.497 40.340 40.800 0.062 0.000 1.089 124 D HN 0.770 nan 8.370 nan 0.000 0.438 125 Q N -0.240 119.639 119.800 0.131 0.000 2.392 125 Q HA 0.275 4.648 4.340 0.055 0.000 0.219 125 Q C 0.957 177.011 176.000 0.090 0.000 0.895 125 Q CA 0.379 56.246 55.803 0.106 0.000 0.929 125 Q CB 1.345 30.155 28.738 0.121 0.000 1.077 125 Q HN 0.354 nan 8.270 nan 0.000 0.532 126 I N 1.698 122.331 120.570 0.105 0.000 2.312 126 I HA 0.050 4.253 4.170 0.055 0.000 0.290 126 I C 0.383 176.546 176.117 0.077 0.000 1.008 126 I CA -0.651 60.642 61.300 -0.011 0.000 1.226 126 I CB 0.856 38.717 38.000 -0.231 0.000 1.371 126 I HN 0.185 nan 8.210 nan 0.000 0.468 127 Y N 5.368 125.652 120.300 -0.027 0.000 2.516 127 Y HA 0.512 5.095 4.550 0.055 0.000 0.291 127 Y C 0.534 176.495 175.900 0.102 0.000 1.131 127 Y CA -0.150 57.980 58.100 0.049 0.000 1.281 127 Y CB -0.081 38.408 38.460 0.048 0.000 1.013 127 Y HN 0.424 nan 8.280 nan 0.000 0.554 128 A N -0.901 121.629 122.820 -0.484 0.000 2.517 128 A HA 0.510 4.863 4.320 0.055 0.000 0.297 128 A C -2.051 175.328 177.584 -0.343 0.000 1.050 128 A CA -0.623 51.217 52.037 -0.330 0.000 0.694 128 A CB 0.262 18.881 19.000 -0.635 0.000 1.277 128 A HN 0.359 nan 8.150 nan 0.000 0.400 129 W N 1.296 122.585 121.300 -0.019 0.000 2.587 129 W HA 0.466 5.158 4.660 0.053 0.000 0.324 129 W C -0.863 175.663 176.519 0.012 0.000 1.040 129 W CA -0.119 57.218 57.345 -0.014 0.000 1.222 129 W CB 2.035 31.511 29.460 0.027 0.000 1.381 129 W HN 0.594 nan 8.180 nan 0.000 0.483 130 D N 3.374 123.932 120.400 0.262 0.000 2.422 130 D HA 0.071 4.744 4.640 0.055 0.000 0.227 130 D C 1.092 177.458 176.300 0.110 0.000 1.190 130 D CA 0.204 54.285 54.000 0.134 0.000 0.905 130 D CB 1.303 42.135 40.800 0.054 0.000 1.034 130 D HN 0.105 nan 8.370 nan 0.000 0.507 131 V N 1.951 121.860 119.914 -0.008 0.000 2.270 131 V HA -0.102 4.051 4.120 0.055 0.000 0.245 131 V C 1.075 176.988 176.094 -0.302 0.000 1.043 131 V CA 0.993 63.116 62.300 -0.296 0.000 1.014 131 V CB 0.078 31.372 31.823 -0.882 0.000 0.645 131 V HN 0.267 nan 8.190 nan 0.000 0.447 132 V N 0.717 120.500 119.914 -0.219 0.000 2.540 132 V HA 0.496 4.649 4.120 0.055 0.000 0.302 132 V C -0.812 175.225 176.094 -0.094 0.000 1.035 132 V CA -0.698 61.576 62.300 -0.043 0.000 0.873 132 V CB 1.743 33.683 31.823 0.196 0.000 0.992 132 V HN 0.464 nan 8.190 nan 0.000 0.428 133 N N 2.227 120.888 118.700 -0.065 0.000 2.354 133 N HA 0.383 5.155 4.740 0.055 0.000 0.287 133 N C -0.423 175.133 175.510 0.078 0.000 1.016 133 N CA -0.468 52.449 53.050 -0.221 0.000 0.871 133 N CB 1.283 39.442 38.487 -0.546 0.000 1.299 133 N HN 0.744 nan 8.380 nan 0.000 0.482 134 E N 1.301 121.509 120.200 0.013 0.000 2.230 134 E HA -0.251 4.132 4.350 0.055 0.000 0.206 134 E C -0.132 176.713 176.600 0.409 0.000 1.309 134 E CA 0.563 57.131 56.400 0.279 0.000 0.697 134 E CB -1.264 28.784 29.700 0.580 0.000 1.146 134 E HN 0.608 nan 8.360 nan 0.000 0.363 135 A N 0.505 123.586 122.820 0.434 0.000 2.132 135 A HA 0.092 4.444 4.320 0.055 0.000 0.213 135 A C 0.876 178.604 177.584 0.241 0.000 1.154 135 A CA 0.193 52.469 52.037 0.398 0.000 0.753 135 A CB 0.459 19.717 19.000 0.431 0.000 0.826 135 A HN 0.290 nan 8.150 nan 0.000 0.469 136 I N 1.128 121.826 120.570 0.212 0.000 2.396 136 I HA 0.244 4.447 4.170 0.055 0.000 0.292 136 I C 0.296 176.446 176.117 0.056 0.000 0.999 136 I CA -0.546 60.815 61.300 0.101 0.000 1.310 136 I CB 0.692 38.743 38.000 0.085 0.000 1.404 136 I HN 0.175 nan 8.210 nan 0.000 0.496 137 E N 4.080 124.306 120.200 0.043 0.000 2.392 137 E HA 0.052 4.434 4.350 0.055 0.000 0.259 137 E C 0.180 176.799 176.600 0.031 0.000 1.108 137 E CA -0.037 56.386 56.400 0.038 0.000 0.916 137 E CB 1.055 30.776 29.700 0.034 0.000 0.989 137 E HN 0.396 nan 8.360 nan 0.000 0.432 138 D N 1.122 121.556 120.400 0.056 0.000 2.327 138 D HA -0.042 4.630 4.640 0.055 0.000 0.205 138 D C 0.350 176.687 176.300 0.062 0.000 0.989 138 D CA 0.358 54.398 54.000 0.066 0.000 0.873 138 D CB 0.350 41.228 40.800 0.129 0.000 0.955 138 D HN 0.215 nan 8.370 nan 0.000 0.515 139 K N 1.576 122.010 120.400 0.057 0.000 2.447 139 K HA 0.013 4.365 4.320 0.055 0.000 0.281 139 K C 1.024 177.647 176.600 0.038 0.000 1.031 139 K CA 0.133 56.449 56.287 0.048 0.000 1.019 139 K CB 0.853 33.378 32.500 0.042 0.000 0.918 139 K HN -0.214 nan 8.250 nan 0.000 0.476 140 T N 2.624 117.200 114.554 0.037 0.000 2.649 140 T HA -0.214 4.169 4.350 0.055 0.000 0.268 140 T C 0.862 175.576 174.700 0.024 0.000 1.036 140 T CA 2.055 64.173 62.100 0.030 0.000 1.157 140 T CB -0.232 68.652 68.868 0.028 0.000 0.861 140 T HN 0.822 nan 8.240 nan 0.000 0.445 141 D N 0.317 120.731 120.400 0.022 0.000 2.370 141 D HA 0.186 4.859 4.640 0.055 0.000 0.230 141 D C -0.284 176.026 176.300 0.017 0.000 1.143 141 D CA -0.091 53.919 54.000 0.017 0.000 0.834 141 D CB -0.136 40.673 40.800 0.015 0.000 0.944 141 D HN 0.233 nan 8.370 nan 0.000 0.504 142 L N 0.463 121.698 121.223 0.020 0.000 2.386 142 L HA 0.413 4.786 4.340 0.055 0.000 0.271 142 L C 0.973 177.856 176.870 0.021 0.000 0.993 142 L CA -0.747 54.104 54.840 0.020 0.000 0.819 142 L CB 2.408 44.480 42.059 0.022 0.000 1.294 142 L HN -0.206 nan 8.230 nan 0.000 0.414 143 I N 0.704 121.285 120.570 0.018 0.000 3.325 143 I HA 0.150 4.353 4.170 0.055 0.000 0.237 143 I C 0.238 176.369 176.117 0.024 0.000 1.068 143 I CA 0.125 61.434 61.300 0.016 0.000 1.511 143 I CB 0.088 38.091 38.000 0.005 0.000 1.409 143 I HN 0.382 nan 8.210 nan 0.000 0.464 144 M N 2.464 122.081 119.600 0.028 0.000 2.188 144 M HA 0.181 4.694 4.480 0.055 0.000 0.354 144 M C 0.242 176.578 176.300 0.060 0.000 1.342 144 M CA 0.202 55.535 55.300 0.056 0.000 1.117 144 M CB 0.051 32.692 32.600 0.068 0.000 1.670 144 M HN 0.188 nan 8.290 nan 0.000 0.466 145 R N 2.039 122.583 120.500 0.073 0.000 2.570 145 R HA -0.019 4.354 4.340 0.055 0.000 0.277 145 R C -0.232 176.077 176.300 0.015 0.000 1.039 145 R CA -0.035 56.078 56.100 0.023 0.000 1.065 145 R CB 0.427 30.720 30.300 -0.012 0.000 0.964 145 R HN 0.572 nan 8.270 nan 0.000 0.428 146 D N 3.651 124.034 120.400 -0.029 0.000 2.402 146 D HA 0.039 4.712 4.640 0.055 0.000 0.235 146 D C -0.692 175.550 176.300 -0.096 0.000 1.226 146 D CA 0.256 54.231 54.000 -0.041 0.000 0.918 146 D CB 0.527 41.300 40.800 -0.045 0.000 1.043 146 D HN 0.625 nan 8.370 nan 0.000 0.506 147 T N -0.076 114.423 114.554 -0.091 0.000 2.916 147 T HA 0.357 4.740 4.350 0.055 0.000 0.292 147 T C 1.229 175.763 174.700 -0.277 0.000 1.064 147 T CA -0.831 61.169 62.100 -0.167 0.000 1.011 147 T CB 1.801 70.640 68.868 -0.050 0.000 1.152 147 T HN 0.131 nan 8.240 nan 0.000 0.510 148 K N -0.099 119.977 120.400 -0.540 0.000 2.209 148 K HA -0.064 4.289 4.320 0.055 0.000 0.204 148 K C 1.514 177.743 176.600 -0.618 0.000 1.048 148 K CA 1.534 57.350 56.287 -0.785 0.000 0.940 148 K CB -0.182 31.343 32.500 -1.625 0.000 0.729 148 K HN 0.661 nan 8.250 nan 0.000 0.451 149 W N 0.895 121.911 121.300 -0.474 0.000 2.355 149 W HA -0.156 4.534 4.660 0.051 0.000 0.309 149 W C 2.047 178.290 176.519 -0.460 0.000 1.206 149 W CA 0.098 57.162 57.345 -0.468 0.000 1.284 149 W CB -0.455 28.493 29.460 -0.853 0.000 1.145 149 W HN 0.044 nan 8.180 nan 0.000 0.502 150 L N 0.840 121.944 121.223 -0.198 0.000 2.093 150 L HA -0.095 4.278 4.340 0.055 0.000 0.208 150 L C 2.297 179.196 176.870 0.047 0.000 1.085 150 L CA 1.880 56.765 54.840 0.075 0.000 0.755 150 L CB -0.611 41.548 42.059 0.166 0.000 0.904 150 L HN -0.087 nan 8.230 nan 0.000 0.435 151 R N -1.187 119.281 120.500 -0.053 0.000 2.080 151 R HA 0.047 4.420 4.340 0.055 0.000 0.222 151 R C 2.132 178.403 176.300 -0.049 0.000 1.107 151 R CA 1.348 57.414 56.100 -0.058 0.000 0.980 151 R CB -0.229 30.003 30.300 -0.113 0.000 0.879 151 R HN 0.363 nan 8.270 nan 0.000 0.439 152 L N 0.102 121.275 121.223 -0.083 0.000 2.202 152 L HA 0.023 4.396 4.340 0.055 0.000 0.205 152 L C 2.312 179.198 176.870 0.027 0.000 1.083 152 L CA 0.580 55.393 54.840 -0.045 0.000 0.790 152 L CB -0.179 41.829 42.059 -0.086 0.000 0.942 152 L HN 0.168 nan 8.230 nan 0.000 0.452 153 L N -0.799 120.470 121.223 0.076 0.000 2.121 153 L HA 0.300 4.673 4.340 0.055 0.000 0.200 153 L C 0.805 177.768 176.870 0.155 0.000 1.077 153 L CA 0.948 55.882 54.840 0.156 0.000 0.766 153 L CB 0.386 42.614 42.059 0.282 0.000 0.931 153 L HN 0.314 nan 8.230 nan 0.000 0.452 154 G N -1.203 107.711 108.800 0.189 0.000 2.359 154 G HA2 -0.091 3.902 3.960 0.055 0.000 0.314 154 G HA3 -0.091 3.902 3.960 0.055 0.000 0.314 154 G C -0.097 174.961 174.900 0.263 0.000 1.364 154 G CA -0.026 45.181 45.100 0.177 0.000 0.978 154 G HN 0.359 nan 8.290 nan 0.000 0.615 155 E N -0.678 119.626 120.200 0.174 0.000 2.401 155 E HA -0.110 4.273 4.350 0.055 0.000 0.199 155 E C 1.071 177.715 176.600 0.073 0.000 1.023 155 E CA 1.479 57.964 56.400 0.141 0.000 0.859 155 E CB -0.079 29.661 29.700 0.067 0.000 0.780 155 E HN 0.497 nan 8.360 nan 0.000 0.523 156 D N 0.800 121.258 120.400 0.097 0.000 2.358 156 D HA -0.120 4.552 4.640 0.055 0.000 0.224 156 D C 1.422 177.774 176.300 0.087 0.000 1.123 156 D CA -0.336 53.692 54.000 0.046 0.000 0.833 156 D CB -0.529 40.303 40.800 0.054 0.000 0.946 156 D HN 0.508 nan 8.370 nan 0.000 0.505 157 Y N 0.239 120.591 120.300 0.087 0.000 2.274 157 Y HA -0.064 4.516 4.550 0.052 0.000 0.290 157 Y C 1.554 177.490 175.900 0.060 0.000 1.145 157 Y CA 0.619 58.777 58.100 0.096 0.000 1.203 157 Y CB -0.677 37.877 38.460 0.157 0.000 0.984 157 Y HN -0.078 nan 8.280 nan 0.000 0.533 158 L N 0.094 121.063 121.223 -0.422 0.000 2.027 158 L HA -0.135 4.238 4.340 0.055 0.000 0.206 158 L C 2.601 179.551 176.870 0.134 0.000 1.074 158 L CA 1.235 55.971 54.840 -0.173 0.000 0.745 158 L CB -0.944 40.958 42.059 -0.262 0.000 0.898 158 L HN 0.167 nan 8.230 nan 0.000 0.433 159 V N -0.692 119.242 119.914 0.034 0.000 2.287 159 V HA -0.312 3.841 4.120 0.055 0.000 0.248 159 V C 2.636 178.798 176.094 0.113 0.000 1.053 159 V CA 1.574 63.913 62.300 0.065 0.000 1.027 159 V CB -0.661 31.161 31.823 -0.001 0.000 0.646 159 V HN 0.491 nan 8.190 nan 0.000 0.447 160 Q N -0.003 119.854 119.800 0.094 0.000 2.030 160 Q HA -0.217 4.156 4.340 0.055 0.000 0.204 160 Q C 2.511 178.559 176.000 0.079 0.000 0.986 160 Q CA 2.147 58.008 55.803 0.097 0.000 0.843 160 Q CB -0.809 28.003 28.738 0.122 0.000 0.904 160 Q HN 0.651 nan 8.270 nan 0.000 0.420 161 A N 0.404 123.252 122.820 0.046 0.000 1.883 161 A HA -0.187 4.166 4.320 0.055 0.000 0.217 161 A C 1.988 179.493 177.584 -0.133 0.000 1.186 161 A CA 1.519 53.507 52.037 -0.083 0.000 0.624 161 A CB -0.945 17.936 19.000 -0.198 0.000 0.822 161 A HN 0.285 nan 8.150 nan 0.000 0.444 162 F N 0.609 120.544 119.950 -0.026 0.000 2.134 162 F HA -0.164 4.394 4.527 0.052 0.000 0.299 162 F C 2.368 178.175 175.800 0.010 0.000 1.097 162 F CA 1.576 59.557 58.000 -0.033 0.000 1.264 162 F CB -0.404 38.540 39.000 -0.093 0.000 1.001 162 F HN 0.210 nan 8.300 nan 0.000 0.479 163 N N 0.096 118.909 118.700 0.189 0.000 2.084 163 N HA -0.175 4.598 4.740 0.055 0.000 0.190 163 N C 1.904 177.488 175.510 0.123 0.000 1.030 163 N CA 1.534 54.678 53.050 0.157 0.000 0.849 163 N CB -0.536 38.017 38.487 0.110 0.000 1.012 163 N HN 0.292 nan 8.380 nan 0.000 0.423 164 M N 0.465 120.106 119.600 0.068 0.000 2.086 164 M HA -0.075 4.438 4.480 0.055 0.000 0.261 164 M C 2.265 178.561 176.300 -0.006 0.000 1.067 164 M CA 1.533 56.848 55.300 0.026 0.000 1.116 164 M CB -0.288 32.320 32.600 0.013 0.000 1.348 164 M HN 0.143 nan 8.290 nan 0.000 0.407 165 A N -0.679 122.122 122.820 -0.031 0.000 1.877 165 A HA -0.241 4.112 4.320 0.055 0.000 0.216 165 A C 1.992 179.613 177.584 0.062 0.000 1.186 165 A CA 1.845 53.835 52.037 -0.078 0.000 0.620 165 A CB -1.397 17.515 19.000 -0.146 0.000 0.822 165 A HN 0.620 nan 8.150 nan 0.000 0.443 166 H N -0.929 118.169 119.070 0.047 0.000 2.387 166 H HA -0.149 4.440 4.556 0.055 0.000 0.299 166 H C 2.123 177.488 175.328 0.061 0.000 1.099 166 H CA 1.706 57.817 56.048 0.104 0.000 1.315 166 H CB 0.107 29.950 29.762 0.135 0.000 1.380 166 H HN 0.686 nan 8.280 nan 0.000 0.513 167 E N -0.104 120.086 120.200 -0.016 0.000 2.107 167 E HA -0.079 4.304 4.350 0.055 0.000 0.191 167 E C 2.305 178.858 176.600 -0.079 0.000 0.982 167 E CA 0.631 56.974 56.400 -0.094 0.000 0.809 167 E CB 0.006 29.686 29.700 -0.034 0.000 0.756 167 E HN 0.535 nan 8.360 nan 0.000 0.459 168 A N 0.511 123.295 122.820 -0.059 0.000 1.969 168 A HA -0.115 4.238 4.320 0.055 0.000 0.218 168 A C 0.787 178.342 177.584 -0.048 0.000 1.169 168 A CA 1.355 53.348 52.037 -0.073 0.000 0.635 168 A CB 0.234 19.164 19.000 -0.116 0.000 0.810 168 A HN 0.252 nan 8.150 nan 0.000 0.445 169 D N -2.338 118.053 120.400 -0.014 0.000 2.351 169 D HA 0.166 4.839 4.640 0.055 0.000 0.235 169 D C -2.500 173.841 176.300 0.069 0.000 1.331 169 D CA -1.175 52.848 54.000 0.037 0.000 0.959 169 D CB 1.115 41.979 40.800 0.108 0.000 1.432 169 D HN -0.007 nan 8.370 nan 0.000 0.544 170 P HA -0.041 nan 4.420 nan 0.000 0.231 170 P C 0.521 177.894 177.300 0.122 0.000 1.158 170 P CA 0.451 63.525 63.100 -0.042 0.000 0.763 170 P CB 0.525 32.107 31.700 -0.197 0.000 0.805 171 N N -0.303 118.460 118.700 0.106 0.000 2.325 171 N HA 0.084 4.856 4.740 0.055 0.000 0.182 171 N C 0.833 176.422 175.510 0.131 0.000 1.088 171 N CA 0.081 53.190 53.050 0.098 0.000 0.879 171 N CB 0.179 38.715 38.487 0.081 0.000 0.983 171 N HN 0.105 nan 8.380 nan 0.000 0.471 172 A N 1.062 124.001 122.820 0.199 0.000 2.388 172 A HA 0.421 4.774 4.320 0.055 0.000 0.257 172 A C 0.203 177.948 177.584 0.267 0.000 1.095 172 A CA -0.352 51.842 52.037 0.262 0.000 0.791 172 A CB 0.245 19.479 19.000 0.390 0.000 1.029 172 A HN 0.192 nan 8.150 nan 0.000 0.489 173 L N 2.633 124.026 121.223 0.283 0.000 2.360 173 L HA 0.227 4.599 4.340 0.055 0.000 0.276 173 L C -0.421 176.801 176.870 0.587 0.000 1.121 173 L CA -0.003 55.056 54.840 0.365 0.000 0.845 173 L CB 0.455 42.756 42.059 0.404 0.000 1.143 173 L HN 0.547 nan 8.230 nan 0.000 0.452 174 L N 4.332 125.992 121.223 0.728 0.000 2.264 174 L HA 0.428 4.801 4.340 0.055 0.000 0.289 174 L C -0.558 176.530 176.870 0.365 0.000 1.044 174 L CA -0.215 54.924 54.840 0.498 0.000 0.807 174 L CB 0.605 42.906 42.059 0.403 0.000 1.192 174 L HN 0.366 nan 8.230 nan 0.000 0.425 175 F N 2.090 122.177 119.950 0.229 0.000 2.507 175 F HA 0.367 4.925 4.527 0.052 0.000 0.327 175 F C -0.164 175.786 175.800 0.250 0.000 1.068 175 F CA -0.691 57.399 58.000 0.149 0.000 0.965 175 F CB 1.470 40.454 39.000 -0.028 0.000 1.192 175 F HN 0.239 nan 8.300 nan 0.000 0.476 176 Y N 2.837 123.297 120.300 0.266 0.000 2.342 176 Y HA 0.436 5.016 4.550 0.050 0.000 0.338 176 Y C -0.825 175.127 175.900 0.086 0.000 0.965 176 Y CA -0.997 57.227 58.100 0.205 0.000 1.159 176 Y CB 0.613 39.118 38.460 0.074 0.000 1.157 176 Y HN 0.622 nan 8.280 nan 0.000 0.486 177 N N 4.209 122.497 118.700 -0.687 0.000 2.405 177 N HA 0.431 5.204 4.740 0.055 0.000 0.299 177 N C -1.873 173.254 175.510 -0.639 0.000 1.075 177 N CA -0.206 52.544 53.050 -0.500 0.000 0.884 177 N CB 1.116 39.424 38.487 -0.299 0.000 1.194 177 N HN 0.760 nan 8.380 nan 0.000 0.491 178 D N 0.195 120.385 120.400 -0.350 0.000 2.653 178 D HA 0.197 4.870 4.640 0.055 0.000 0.258 178 D C -1.362 174.915 176.300 -0.039 0.000 1.252 178 D CA -0.326 53.558 54.000 -0.193 0.000 0.777 178 D CB 0.833 41.554 40.800 -0.132 0.000 1.339 178 D HN 0.421 nan 8.370 nan 0.000 0.422 179 Y N -0.147 120.172 120.300 0.031 0.000 2.596 179 Y HA 0.508 5.066 4.550 0.012 0.000 0.326 179 Y C 0.889 176.892 175.900 0.172 0.000 1.167 179 Y CA -0.824 57.338 58.100 0.103 0.000 1.246 179 Y CB 0.381 38.938 38.460 0.161 0.000 1.347 179 Y HN 0.591 nan 8.280 nan 0.000 0.515 180 N N 0.151 119.067 118.700 0.359 0.000 2.714 180 N HA -0.262 4.511 4.740 0.055 0.000 0.250 180 N C 0.850 176.475 175.510 0.193 0.000 1.117 180 N CA 0.658 53.871 53.050 0.273 0.000 0.719 180 N CB -0.214 38.386 38.487 0.189 0.000 1.081 180 N HN 0.879 nan 8.380 nan 0.000 0.557 181 E N 0.136 120.483 120.200 0.245 0.000 2.333 181 E HA -0.185 4.198 4.350 0.055 0.000 0.198 181 E C 1.460 178.249 176.600 0.314 0.000 1.007 181 E CA 1.937 58.514 56.400 0.296 0.000 0.845 181 E CB -0.292 29.598 29.700 0.317 0.000 0.766 181 E HN 0.628 nan 8.360 nan 0.000 0.507 182 T N -1.855 112.843 114.554 0.239 0.000 3.044 182 T HA -0.009 4.374 4.350 0.055 0.000 0.250 182 T C 0.482 175.198 174.700 0.027 0.000 1.081 182 T CA 0.179 62.335 62.100 0.094 0.000 1.040 182 T CB -0.281 68.590 68.868 0.004 0.000 0.962 182 T HN 0.068 nan 8.240 nan 0.000 0.506 183 D N 3.130 123.570 120.400 0.066 0.000 2.451 183 D HA 0.140 4.813 4.640 0.055 0.000 0.254 183 D C -1.393 174.917 176.300 0.016 0.000 1.204 183 D CA -1.552 52.472 54.000 0.039 0.000 0.896 183 D CB 1.055 41.893 40.800 0.064 0.000 1.136 183 D HN 0.002 nan 8.370 nan 0.000 0.499 184 P HA -0.280 nan 4.420 nan 0.000 0.219 184 P C 1.333 178.625 177.300 -0.014 0.000 1.158 184 P CA 0.880 63.960 63.100 -0.033 0.000 0.895 184 P CB 0.166 31.845 31.700 -0.035 0.000 0.792 185 V N -0.320 119.598 119.914 0.006 0.000 2.307 185 V HA -0.232 3.921 4.120 0.055 0.000 0.245 185 V C 2.461 178.575 176.094 0.034 0.000 1.045 185 V CA 1.903 64.213 62.300 0.016 0.000 1.024 185 V CB -0.960 30.875 31.823 0.021 0.000 0.651 185 V HN 0.133 nan 8.190 nan 0.000 0.449 186 K N -0.016 120.411 120.400 0.046 0.000 2.155 186 K HA -0.166 4.187 4.320 0.055 0.000 0.203 186 K C 2.396 179.061 176.600 0.109 0.000 1.052 186 K CA 1.076 57.401 56.287 0.063 0.000 0.948 186 K CB -0.114 32.416 32.500 0.050 0.000 0.728 186 K HN 0.285 nan 8.250 nan 0.000 0.448 187 R N 0.788 121.350 120.500 0.103 0.000 2.083 187 R HA -0.158 4.215 4.340 0.055 0.000 0.237 187 R C 1.611 178.003 176.300 0.152 0.000 1.137 187 R CA 1.762 57.943 56.100 0.134 0.000 0.951 187 R CB -0.050 30.223 30.300 -0.044 0.000 0.851 187 R HN 0.170 nan 8.270 nan 0.000 0.434 188 E N 0.637 120.879 120.200 0.071 0.000 2.204 188 E HA -0.150 4.233 4.350 0.055 0.000 0.194 188 E C 1.846 178.543 176.600 0.161 0.000 0.989 188 E CA 1.103 57.562 56.400 0.100 0.000 0.824 188 E CB 0.033 29.748 29.700 0.025 0.000 0.756 188 E HN 0.439 nan 8.360 nan 0.000 0.477 189 K N 0.264 120.731 120.400 0.111 0.000 2.062 189 K HA 0.022 4.375 4.320 0.055 0.000 0.205 189 K C 2.302 178.937 176.600 0.058 0.000 1.051 189 K CA 0.757 57.086 56.287 0.070 0.000 0.941 189 K CB -0.054 32.474 32.500 0.046 0.000 0.719 189 K HN 0.077 nan 8.250 nan 0.000 0.440 190 I N 0.266 120.909 120.570 0.122 0.000 2.315 190 I HA -0.278 3.925 4.170 0.055 0.000 0.248 190 I C 2.380 178.551 176.117 0.089 0.000 1.117 190 I CA 1.072 62.423 61.300 0.085 0.000 1.404 190 I CB -0.224 37.908 38.000 0.220 0.000 1.071 190 I HN 0.147 nan 8.210 nan 0.000 0.419 191 Y N 2.264 122.658 120.300 0.156 0.000 2.145 191 Y HA -0.267 4.314 4.550 0.052 0.000 0.286 191 Y C 2.378 178.274 175.900 -0.007 0.000 1.145 191 Y CA 1.747 59.927 58.100 0.132 0.000 1.148 191 Y CB -0.363 38.162 38.460 0.107 0.000 0.981 191 Y HN 0.157 nan 8.280 nan 0.000 0.507 192 N N 0.540 119.216 118.700 -0.041 0.000 2.244 192 N HA -0.153 4.620 4.740 0.055 0.000 0.183 192 N C 1.845 177.214 175.510 -0.235 0.000 1.016 192 N CA 1.322 54.273 53.050 -0.164 0.000 0.866 192 N CB -0.536 37.947 38.487 -0.007 0.000 0.980 192 N HN 0.440 nan 8.380 nan 0.000 0.430 193 L N 1.087 122.174 121.223 -0.227 0.000 1.976 193 L HA -0.083 4.289 4.340 0.055 0.000 0.209 193 L C 2.042 178.681 176.870 -0.386 0.000 1.071 193 L CA 1.436 56.091 54.840 -0.309 0.000 0.746 193 L CB -0.747 41.073 42.059 -0.399 0.000 0.890 193 L HN -0.131 nan 8.230 nan 0.000 0.432 194 V N 0.293 119.953 119.914 -0.422 0.000 2.407 194 V HA -0.276 3.877 4.120 0.055 0.000 0.248 194 V C 2.792 178.647 176.094 -0.397 0.000 1.055 194 V CA 2.090 64.134 62.300 -0.427 0.000 1.049 194 V CB -0.931 30.679 31.823 -0.355 0.000 0.662 194 V HN 0.554 nan 8.190 nan 0.000 0.455 195 R N 1.000 121.238 120.500 -0.436 0.000 2.083 195 R HA -0.194 4.179 4.340 0.055 0.000 0.237 195 R C 2.582 178.705 176.300 -0.296 0.000 1.137 195 R CA 2.110 57.963 56.100 -0.412 0.000 0.951 195 R CB -0.379 29.584 30.300 -0.562 0.000 0.851 195 R HN 0.683 nan 8.270 nan 0.000 0.434 196 S N 0.415 115.952 115.700 -0.273 0.000 2.402 196 S HA -0.110 4.393 4.470 0.055 0.000 0.229 196 S C 2.109 176.575 174.600 -0.223 0.000 1.021 196 S CA 0.942 59.016 58.200 -0.211 0.000 0.974 196 S CB -0.411 62.679 63.200 -0.183 0.000 0.800 196 S HN 0.333 nan 8.310 nan 0.000 0.484 197 L N 0.568 121.618 121.223 -0.288 0.000 2.056 197 L HA 0.021 4.394 4.340 0.055 0.000 0.207 197 L C 2.638 179.328 176.870 -0.299 0.000 1.078 197 L CA 1.084 55.732 54.840 -0.320 0.000 0.749 197 L CB -0.573 41.208 42.059 -0.463 0.000 0.901 197 L HN 0.303 nan 8.230 nan 0.000 0.433 198 L N -0.515 120.526 121.223 -0.303 0.000 2.046 198 L HA -0.233 4.139 4.340 0.055 0.000 0.208 198 L C 2.153 178.913 176.870 -0.183 0.000 1.077 198 L CA 1.103 55.792 54.840 -0.253 0.000 0.747 198 L CB -0.606 41.309 42.059 -0.240 0.000 0.896 198 L HN 0.293 nan 8.230 nan 0.000 0.432 199 D N -0.295 120.003 120.400 -0.169 0.000 2.263 199 D HA -0.173 4.500 4.640 0.055 0.000 0.208 199 D C 1.991 178.226 176.300 -0.108 0.000 0.971 199 D CA 1.019 54.944 54.000 -0.124 0.000 0.867 199 D CB -0.025 40.705 40.800 -0.115 0.000 0.929 199 D HN 0.489 nan 8.370 nan 0.000 0.492 200 Q N -0.743 118.981 119.800 -0.126 0.000 2.403 200 Q HA 0.205 4.578 4.340 0.055 0.000 0.203 200 Q C 1.145 177.089 176.000 -0.092 0.000 0.932 200 Q CA 0.432 56.174 55.803 -0.101 0.000 0.945 200 Q CB 0.842 29.515 28.738 -0.108 0.000 1.045 200 Q HN 0.288 nan 8.270 nan 0.000 0.511 201 G N 0.664 109.398 108.800 -0.111 0.000 2.175 201 G HA2 -0.308 3.685 3.960 0.055 0.000 0.244 201 G HA3 -0.308 3.685 3.960 0.055 0.000 0.244 201 G C 0.302 175.129 174.900 -0.122 0.000 0.982 201 G CA -0.067 44.975 45.100 -0.096 0.000 0.641 201 G HN 0.522 nan 8.290 nan 0.000 0.527 202 A N 1.286 124.005 122.820 -0.169 0.000 2.511 202 A HA 0.545 4.898 4.320 0.055 0.000 0.242 202 A C -1.002 176.393 177.584 -0.315 0.000 1.069 202 A CA -0.040 51.873 52.037 -0.207 0.000 0.763 202 A CB 0.228 19.054 19.000 -0.291 0.000 1.001 202 A HN 0.314 nan 8.150 nan 0.000 0.498 203 P HA 0.149 nan 4.420 nan 0.000 0.231 203 P C -0.501 176.335 177.300 -0.772 0.000 1.811 203 P CA 0.162 62.966 63.100 -0.494 0.000 1.051 203 P CB 0.150 31.519 31.700 -0.551 0.000 1.951 204 V N 4.177 123.598 119.914 -0.822 0.000 2.350 204 V HA 0.253 4.406 4.120 0.055 0.000 0.276 204 V C 0.417 176.084 176.094 -0.712 0.000 1.028 204 V CA -0.203 61.588 62.300 -0.849 0.000 0.860 204 V CB 0.343 31.575 31.823 -0.985 0.000 0.990 204 V HN 0.368 nan 8.190 nan 0.000 0.453 205 H N 4.587 123.485 119.070 -0.286 0.000 2.586 205 H HA 0.647 5.236 4.556 0.055 0.000 0.273 205 H C 0.789 175.766 175.328 -0.586 0.000 0.997 205 H CA 0.385 56.236 56.048 -0.328 0.000 1.177 205 H CB 0.872 30.514 29.762 -0.201 0.000 1.471 205 H HN 0.839 nan 8.280 nan 0.000 0.538 206 G N 0.059 108.362 108.800 -0.829 0.000 2.601 206 G HA2 0.493 4.486 3.960 0.055 0.000 0.291 206 G HA3 0.493 4.486 3.960 0.055 0.000 0.291 206 G C -1.668 172.722 174.900 -0.851 0.000 1.456 206 G CA -0.801 43.525 45.100 -1.290 0.000 0.804 206 G HN 0.079 nan 8.290 nan 0.000 0.499 207 I N 0.843 121.170 120.570 -0.404 0.000 2.406 207 I HA 0.509 4.712 4.170 0.055 0.000 0.290 207 I C 0.643 176.839 176.117 0.133 0.000 0.999 207 I CA -0.846 60.388 61.300 -0.110 0.000 1.124 207 I CB 2.237 40.065 38.000 -0.287 0.000 1.289 207 I HN 0.597 nan 8.210 nan 0.000 0.441 208 G N 6.979 115.865 108.800 0.144 0.000 2.329 208 G HA2 0.562 4.555 3.960 0.055 0.000 0.309 208 G HA3 0.562 4.555 3.960 0.055 0.000 0.309 208 G C -0.394 174.441 174.900 -0.108 0.000 1.110 208 G CA -0.576 44.547 45.100 0.039 0.000 0.923 208 G HN 0.498 nan 8.290 nan 0.000 0.430 209 M N 2.941 122.481 119.600 -0.101 0.000 2.069 209 M HA 0.165 4.678 4.480 0.055 0.000 0.349 209 M C 1.426 177.582 176.300 -0.239 0.000 1.194 209 M CA -0.244 55.007 55.300 -0.081 0.000 1.081 209 M CB 1.718 34.343 32.600 0.041 0.000 1.500 209 M HN 0.626 nan 8.290 nan 0.000 0.438 210 Q N 2.246 121.891 119.800 -0.258 0.000 2.112 210 Q HA -0.136 4.237 4.340 0.055 0.000 0.206 210 Q C 1.329 176.887 176.000 -0.736 0.000 0.987 210 Q CA 1.609 57.128 55.803 -0.473 0.000 0.858 210 Q CB -0.058 28.492 28.738 -0.314 0.000 0.905 210 Q HN 1.166 nan 8.270 nan 0.000 0.420 211 G N 0.682 109.025 108.800 -0.761 0.000 2.198 211 G HA2 -0.222 3.771 3.960 0.055 0.000 0.257 211 G HA3 -0.222 3.771 3.960 0.055 0.000 0.257 211 G C -0.450 173.734 174.900 -1.193 0.000 1.042 211 G CA 0.052 44.192 45.100 -1.601 0.000 0.791 211 G HN 0.410 nan 8.290 nan 0.000 0.502 212 H N -0.289 118.545 119.070 -0.393 0.000 3.092 212 H HA 0.288 4.876 4.556 0.053 0.000 0.263 212 H C 0.430 175.887 175.328 0.214 0.000 1.611 212 H CA -0.103 55.942 56.048 -0.005 0.000 1.457 212 H CB -0.040 29.814 29.762 0.154 0.000 1.731 212 H HN 0.461 nan 8.280 nan 0.000 0.532 213 W N 1.522 122.933 121.300 0.185 0.000 2.848 213 W HA 0.198 4.882 4.660 0.041 0.000 0.396 213 W C 0.619 177.186 176.519 0.082 0.000 1.553 213 W CA -0.668 56.746 57.345 0.114 0.000 1.488 213 W CB 0.115 29.604 29.460 0.049 0.000 1.732 213 W HN 0.434 nan 8.180 nan 0.000 0.681 214 N N -1.754 117.114 118.700 0.282 0.000 3.039 214 N HA 0.277 5.050 4.740 0.055 0.000 0.257 214 N C 0.116 175.622 175.510 -0.007 0.000 1.497 214 N CA -0.689 52.432 53.050 0.118 0.000 0.861 214 N CB 0.636 39.206 38.487 0.139 0.000 1.479 214 N HN 0.342 nan 8.380 nan 0.000 0.547 215 I N -3.471 117.008 120.570 -0.151 0.000 3.241 215 I HA 0.056 4.259 4.170 0.055 0.000 0.280 215 I C 0.039 175.916 176.117 -0.399 0.000 1.320 215 I CA 0.981 62.100 61.300 -0.301 0.000 1.413 215 I CB -0.395 37.366 38.000 -0.399 0.000 1.060 215 I HN 0.420 nan 8.210 nan 0.000 0.500 216 H N 1.057 120.137 119.070 0.016 0.000 3.046 216 H HA 0.538 5.124 4.556 0.051 0.000 0.262 216 H C 0.835 176.156 175.328 -0.012 0.000 1.044 216 H CA 0.626 56.679 56.048 0.008 0.000 1.209 216 H CB 1.243 31.021 29.762 0.027 0.000 1.507 216 H HN 0.498 nan 8.280 nan 0.000 0.507 217 G N 1.247 110.084 108.800 0.063 0.000 2.466 217 G HA2 0.268 4.261 3.960 0.055 0.000 0.291 217 G HA3 0.268 4.261 3.960 0.055 0.000 0.291 217 G C -3.157 171.681 174.900 -0.103 0.000 1.460 217 G CA -1.019 44.065 45.100 -0.027 0.000 0.791 217 G HN -0.235 nan 8.290 nan 0.000 0.505 218 P HA 0.316 nan 4.420 nan 0.000 0.274 218 P C 0.586 177.700 177.300 -0.311 0.000 1.246 218 P CA -0.054 62.856 63.100 -0.317 0.000 0.795 218 P CB 1.366 32.803 31.700 -0.437 0.000 1.006 219 S N 1.093 116.669 115.700 -0.205 0.000 2.608 219 S HA 0.124 4.627 4.470 0.055 0.000 0.261 219 S C 1.714 176.197 174.600 -0.196 0.000 1.314 219 S CA -0.588 57.516 58.200 -0.160 0.000 0.992 219 S CB -0.039 63.102 63.200 -0.098 0.000 0.935 219 S HN 0.284 nan 8.310 nan 0.000 0.564 220 M N 0.983 120.500 119.600 -0.138 0.000 2.108 220 M HA -0.109 4.403 4.480 0.055 0.000 0.261 220 M C 1.427 177.670 176.300 -0.095 0.000 1.066 220 M CA 1.569 56.799 55.300 -0.116 0.000 1.107 220 M CB -1.715 30.850 32.600 -0.058 0.000 1.356 220 M HN 0.706 nan 8.290 nan 0.000 0.406 221 D N 0.028 120.381 120.400 -0.077 0.000 2.097 221 D HA -0.173 4.500 4.640 0.055 0.000 0.195 221 D C 1.934 178.177 176.300 -0.095 0.000 0.989 221 D CA 1.230 55.192 54.000 -0.064 0.000 0.827 221 D CB -0.258 40.512 40.800 -0.050 0.000 0.966 221 D HN 0.502 nan 8.370 nan 0.000 0.456 222 E N 0.185 120.312 120.200 -0.122 0.000 2.077 222 E HA -0.130 4.253 4.350 0.055 0.000 0.193 222 E C 2.267 178.766 176.600 -0.169 0.000 0.989 222 E CA 0.618 56.934 56.400 -0.139 0.000 0.800 222 E CB -0.047 29.565 29.700 -0.146 0.000 0.746 222 E HN 0.230 nan 8.360 nan 0.000 0.452 223 I N 0.470 120.909 120.570 -0.219 0.000 2.252 223 I HA -0.251 3.952 4.170 0.055 0.000 0.245 223 I C 2.845 178.878 176.117 -0.142 0.000 1.102 223 I CA 0.993 62.167 61.300 -0.210 0.000 1.385 223 I CB -0.333 37.480 38.000 -0.311 0.000 1.064 223 I HN 0.117 nan 8.210 nan 0.000 0.414 224 R N 0.998 121.417 120.500 -0.134 0.000 2.083 224 R HA -0.242 4.130 4.340 0.055 0.000 0.237 224 R C 2.312 178.487 176.300 -0.208 0.000 1.137 224 R CA 1.883 57.887 56.100 -0.161 0.000 0.951 224 R CB -0.178 30.105 30.300 -0.027 0.000 0.851 224 R HN 0.424 nan 8.270 nan 0.000 0.434 225 Q N -0.553 119.151 119.800 -0.159 0.000 2.124 225 Q HA -0.126 4.246 4.340 0.055 0.000 0.202 225 Q C 2.135 177.981 176.000 -0.256 0.000 0.977 225 Q CA 1.603 57.299 55.803 -0.178 0.000 0.850 225 Q CB -0.098 28.550 28.738 -0.150 0.000 0.901 225 Q HN 0.458 nan 8.270 nan 0.000 0.429 226 A N 0.921 123.586 122.820 -0.259 0.000 1.902 226 A HA -0.181 4.172 4.320 0.055 0.000 0.217 226 A C 2.029 179.386 177.584 -0.378 0.000 1.181 226 A CA 1.124 52.920 52.037 -0.401 0.000 0.623 226 A CB -0.637 18.260 19.000 -0.172 0.000 0.818 226 A HN 0.296 nan 8.150 nan 0.000 0.443 227 I N -0.217 120.234 120.570 -0.198 0.000 2.099 227 I HA -0.299 3.904 4.170 0.055 0.000 0.239 227 I C 2.557 178.572 176.117 -0.170 0.000 1.066 227 I CA 1.922 63.126 61.300 -0.160 0.000 1.324 227 I CB -0.628 37.144 38.000 -0.380 0.000 1.037 227 I HN 0.452 nan 8.210 nan 0.000 0.401 228 E N 0.287 120.340 120.200 -0.245 0.000 2.110 228 E HA -0.272 4.111 4.350 0.055 0.000 0.193 228 E C 2.219 178.763 176.600 -0.094 0.000 0.988 228 E CA 0.955 57.284 56.400 -0.119 0.000 0.804 228 E CB -0.183 29.467 29.700 -0.083 0.000 0.745 228 E HN 0.247 nan 8.360 nan 0.000 0.458 229 R N 0.682 121.061 120.500 -0.203 0.000 2.080 229 R HA -0.174 4.199 4.340 0.055 0.000 0.236 229 R C 1.993 178.272 176.300 -0.035 0.000 1.137 229 R CA 1.636 57.583 56.100 -0.256 0.000 0.943 229 R CB -0.757 29.258 30.300 -0.474 0.000 0.846 229 R HN 0.215 nan 8.270 nan 0.000 0.431 230 Y N -0.048 120.285 120.300 0.056 0.000 2.200 230 Y HA 0.062 4.642 4.550 0.049 0.000 0.290 230 Y C 2.314 178.256 175.900 0.070 0.000 1.137 230 Y CA 0.853 59.016 58.100 0.104 0.000 1.163 230 Y CB -1.147 37.353 38.460 0.067 0.000 0.988 230 Y HN 0.211 nan 8.280 nan 0.000 0.518 231 A N -0.089 122.848 122.820 0.195 0.000 2.024 231 A HA -0.200 4.153 4.320 0.055 0.000 0.220 231 A C 2.392 180.043 177.584 0.111 0.000 1.164 231 A CA 1.893 54.007 52.037 0.128 0.000 0.643 231 A CB -1.084 17.981 19.000 0.108 0.000 0.806 231 A HN 0.489 nan 8.150 nan 0.000 0.451 232 S N -0.472 115.300 115.700 0.119 0.000 2.507 232 S HA 0.036 4.539 4.470 0.055 0.000 0.235 232 S C 1.381 176.056 174.600 0.125 0.000 0.988 232 S CA 1.007 59.274 58.200 0.111 0.000 0.944 232 S CB -0.534 62.725 63.200 0.098 0.000 0.762 232 S HN 0.473 nan 8.310 nan 0.000 0.526 233 L N 1.068 122.370 121.223 0.132 0.000 2.591 233 L HA 0.152 4.525 4.340 0.055 0.000 0.228 233 L C -0.060 176.808 176.870 -0.003 0.000 1.133 233 L CA 0.105 54.973 54.840 0.047 0.000 0.880 233 L CB -0.502 41.556 42.059 -0.001 0.000 1.033 233 L HN 0.205 nan 8.230 nan 0.000 0.450 234 D N 0.395 120.809 120.400 0.024 0.000 2.907 234 D HA -0.125 4.548 4.640 0.055 0.000 0.226 234 D C -0.090 176.199 176.300 -0.018 0.000 1.141 234 D CA 0.945 54.950 54.000 0.009 0.000 0.779 234 D CB -1.514 39.286 40.800 -0.001 0.000 1.095 234 D HN 0.291 nan 8.370 nan 0.000 0.430 235 V N -3.415 116.480 119.914 -0.030 0.000 2.919 235 V HA 0.545 4.698 4.120 0.055 0.000 0.316 235 V C 0.490 176.547 176.094 -0.062 0.000 1.077 235 V CA -1.013 61.232 62.300 -0.092 0.000 0.977 235 V CB 2.361 34.075 31.823 -0.182 0.000 1.039 235 V HN -0.022 nan 8.190 nan 0.000 0.441 236 Q N 1.600 121.335 119.800 -0.109 0.000 2.417 236 Q HA 0.580 4.953 4.340 0.055 0.000 0.241 236 Q C -1.070 174.930 176.000 0.000 0.000 1.008 236 Q CA -0.272 55.529 55.803 -0.004 0.000 0.901 236 Q CB 1.377 30.148 28.738 0.055 0.000 1.259 236 Q HN 0.673 nan 8.270 nan 0.000 0.489 237 L N 1.521 122.839 121.223 0.160 0.000 2.362 237 L HA 0.491 4.864 4.340 0.055 0.000 0.275 237 L C -0.602 176.473 176.870 0.341 0.000 0.998 237 L CA -0.540 54.413 54.840 0.189 0.000 0.820 237 L CB 1.487 43.616 42.059 0.116 0.000 1.270 237 L HN 0.594 nan 8.230 nan 0.000 0.415 238 H N 1.740 120.889 119.070 0.132 0.000 2.589 238 H HA 0.404 4.992 4.556 0.054 0.000 0.351 238 H C -1.002 174.176 175.328 -0.251 0.000 1.074 238 H CA -0.929 55.057 56.048 -0.103 0.000 1.203 238 H CB 2.943 32.547 29.762 -0.264 0.000 1.558 238 H HN 0.236 nan 8.280 nan 0.000 0.522 239 V N 3.615 123.328 119.914 -0.335 0.000 2.368 239 V HA -0.006 4.147 4.120 0.055 0.000 0.266 239 V C 1.294 177.144 176.094 -0.408 0.000 1.045 239 V CA 0.050 62.078 62.300 -0.454 0.000 0.899 239 V CB 0.896 32.280 31.823 -0.731 0.000 1.006 239 V HN 0.959 nan 8.190 nan 0.000 0.470 240 T N 0.676 115.005 114.554 -0.376 0.000 3.040 240 T HA 0.163 4.546 4.350 0.055 0.000 0.252 240 T C 0.655 175.131 174.700 -0.373 0.000 1.064 240 T CA 0.238 62.123 62.100 -0.359 0.000 1.110 240 T CB 0.147 68.793 68.868 -0.370 0.000 0.921 240 T HN 0.629 nan 8.240 nan 0.000 0.480 241 E N 0.942 120.816 120.200 -0.543 0.000 4.017 241 E HA 0.333 4.716 4.350 0.055 0.000 0.205 241 E C -1.094 175.221 176.600 -0.474 0.000 1.054 241 E CA -0.495 55.565 56.400 -0.567 0.000 1.398 241 E CB 0.696 29.563 29.700 -1.389 0.000 1.164 241 E HN 0.220 nan 8.360 nan 0.000 0.445 242 L N 2.897 123.950 121.223 -0.283 0.000 2.559 242 L HA 0.097 4.470 4.340 0.055 0.000 0.274 242 L C -0.695 176.352 176.870 0.295 0.000 1.205 242 L CA 0.766 55.494 54.840 -0.186 0.000 0.907 242 L CB 0.050 41.962 42.059 -0.245 0.000 1.153 242 L HN 0.169 nan 8.230 nan 0.000 0.490 243 D N 3.840 124.391 120.400 0.250 0.000 2.717 243 D HA 0.327 5.000 4.640 0.055 0.000 0.223 243 D C -1.161 175.276 176.300 0.227 0.000 1.240 243 D CA -0.435 53.798 54.000 0.388 0.000 0.801 243 D CB 0.622 41.669 40.800 0.412 0.000 1.556 243 D HN 0.419 nan 8.370 nan 0.000 0.462 244 L N 1.363 122.676 121.223 0.150 0.000 2.371 244 L HA 0.395 4.768 4.340 0.055 0.000 0.262 244 L C 0.336 177.216 176.870 0.017 0.000 1.054 244 L CA -0.761 54.095 54.840 0.026 0.000 0.924 244 L CB 1.190 43.102 42.059 -0.246 0.000 1.295 244 L HN 0.509 nan 8.230 nan 0.000 0.441 245 S N 0.886 116.616 115.700 0.050 0.000 2.568 245 S HA 0.059 4.562 4.470 0.055 0.000 0.282 245 S C 1.228 175.798 174.600 -0.049 0.000 1.338 245 S CA -0.500 57.706 58.200 0.010 0.000 1.045 245 S CB 1.243 64.491 63.200 0.081 0.000 0.873 245 S HN 0.440 nan 8.310 nan 0.000 0.516 246 V N 2.735 122.540 119.914 -0.182 0.000 3.623 246 V HA 0.403 4.556 4.120 0.055 0.000 0.271 246 V C 0.012 175.886 176.094 -0.367 0.000 1.248 246 V CA 0.169 62.283 62.300 -0.309 0.000 1.156 246 V CB -1.238 30.356 31.823 -0.382 0.000 0.870 246 V HN 0.587 nan 8.190 nan 0.000 0.453 247 F N 0.435 120.440 119.950 0.091 0.000 2.541 247 F HA 0.784 5.341 4.527 0.050 0.000 0.331 247 F C 0.912 176.785 175.800 0.122 0.000 1.057 247 F CA -1.328 56.731 58.000 0.099 0.000 0.975 247 F CB 1.255 40.279 39.000 0.040 0.000 1.246 247 F HN -0.140 nan 8.300 nan 0.000 0.484 248 R N -1.090 119.620 120.500 0.350 0.000 2.730 248 R HA 0.290 4.663 4.340 0.055 0.000 0.228 248 R C -0.401 176.033 176.300 0.224 0.000 1.312 248 R CA -1.039 55.216 56.100 0.258 0.000 1.093 248 R CB 0.453 30.871 30.300 0.197 0.000 1.583 248 R HN 0.697 nan 8.270 nan 0.000 0.535 249 H N 2.159 121.282 119.070 0.088 0.000 2.897 249 H HA -0.073 4.551 4.556 0.113 0.000 0.347 249 H C -0.241 175.089 175.328 0.003 0.000 1.068 249 H CA 0.284 56.358 56.048 0.044 0.000 1.426 249 H CB 0.589 30.386 29.762 0.058 0.000 1.410 249 H HN 0.705 nan 8.280 nan 0.000 0.597 250 E N 2.777 122.975 120.200 -0.003 0.000 2.106 250 E HA -0.353 4.030 4.350 0.055 0.000 0.175 250 E C -1.071 175.438 176.600 -0.150 0.000 1.448 250 E CA 0.411 56.693 56.400 -0.195 0.000 0.672 250 E CB -1.106 28.340 29.700 -0.422 0.000 1.057 250 E HN 0.529 nan 8.360 nan 0.000 0.321 251 D N 1.032 121.371 120.400 -0.101 0.000 2.350 251 D HA 0.008 4.681 4.640 0.055 0.000 0.249 251 D C 0.724 176.938 176.300 -0.143 0.000 1.119 251 D CA -0.003 53.949 54.000 -0.081 0.000 0.886 251 D CB 1.287 42.060 40.800 -0.044 0.000 1.195 251 D HN 0.574 nan 8.370 nan 0.000 0.437 252 Q N 3.187 122.931 119.800 -0.093 0.000 2.403 252 Q HA 0.022 4.395 4.340 0.055 0.000 0.203 252 Q C -0.052 175.895 176.000 -0.089 0.000 0.932 252 Q CA 0.051 55.799 55.803 -0.092 0.000 0.945 252 Q CB 0.379 29.082 28.738 -0.058 0.000 1.045 252 Q HN 0.293 nan 8.270 nan 0.000 0.511 253 R N 0.289 120.735 120.500 -0.091 0.000 2.298 253 R HA 0.103 4.476 4.340 0.055 0.000 0.310 253 R C 0.438 176.643 176.300 -0.160 0.000 1.068 253 R CA 0.791 56.863 56.100 -0.048 0.000 0.957 253 R CB 0.904 31.274 30.300 0.117 0.000 1.003 253 R HN 0.181 nan 8.270 nan 0.000 0.454 254 T N -3.237 111.276 114.554 -0.069 0.000 3.130 254 T HA -0.007 4.376 4.350 0.055 0.000 0.288 254 T C 0.563 175.273 174.700 0.017 0.000 0.936 254 T CA -0.289 61.765 62.100 -0.077 0.000 0.897 254 T CB 0.189 69.004 68.868 -0.090 0.000 1.178 254 T HN 0.547 nan 8.240 nan 0.000 0.543 255 D N 1.596 122.031 120.400 0.059 0.000 2.348 255 D HA 0.122 4.794 4.640 0.055 0.000 0.211 255 D C 0.711 177.090 176.300 0.132 0.000 0.998 255 D CA -0.271 53.776 54.000 0.078 0.000 0.873 255 D CB -0.502 40.333 40.800 0.058 0.000 0.925 255 D HN 0.415 nan 8.370 nan 0.000 0.524 256 L N 0.666 122.015 121.223 0.210 0.000 2.499 256 L HA 0.079 4.452 4.340 0.055 0.000 0.273 256 L C 1.388 178.473 176.870 0.359 0.000 1.195 256 L CA 0.289 55.296 54.840 0.278 0.000 0.882 256 L CB 0.731 43.045 42.059 0.425 0.000 1.133 256 L HN 0.011 nan 8.230 nan 0.000 0.483 257 T N 1.721 116.417 114.554 0.236 0.000 3.044 257 T HA 0.132 4.515 4.350 0.055 0.000 0.260 257 T C 0.043 174.869 174.700 0.211 0.000 1.019 257 T CA -0.082 62.183 62.100 0.276 0.000 0.921 257 T CB 0.046 69.001 68.868 0.145 0.000 1.053 257 T HN 0.815 nan 8.240 nan 0.000 0.533 258 E N 0.652 120.732 120.200 -0.200 0.000 2.396 258 E HA 0.434 4.816 4.350 0.055 0.000 0.280 258 E C -3.245 172.706 176.600 -1.081 0.000 1.065 258 E CA -2.075 53.778 56.400 -0.912 0.000 0.831 258 E CB 0.783 30.215 29.700 -0.447 0.000 1.272 258 E HN -0.082 nan 8.360 nan 0.000 0.443 259 P HA 0.017 nan 4.420 nan 0.000 0.271 259 P C 0.148 177.248 177.300 -0.334 0.000 1.218 259 P CA -0.026 62.679 63.100 -0.657 0.000 0.780 259 P CB 0.660 32.066 31.700 -0.491 0.000 0.901 260 T N -1.448 112.996 114.554 -0.183 0.000 2.813 260 T HA 0.267 4.650 4.350 0.055 0.000 0.297 260 T C 1.593 176.238 174.700 -0.091 0.000 1.036 260 T CA 0.014 62.053 62.100 -0.101 0.000 1.044 260 T CB 0.240 69.085 68.868 -0.038 0.000 0.993 260 T HN 0.414 nan 8.240 nan 0.000 0.535 261 A N 0.668 123.452 122.820 -0.060 0.000 1.978 261 A HA -0.067 4.286 4.320 0.055 0.000 0.220 261 A C 2.218 179.785 177.584 -0.029 0.000 1.170 261 A CA 1.720 53.731 52.037 -0.044 0.000 0.636 261 A CB -1.002 17.982 19.000 -0.027 0.000 0.810 261 A HN 0.925 nan 8.150 nan 0.000 0.448 262 E N -0.385 119.804 120.200 -0.018 0.000 2.051 262 E HA -0.137 4.245 4.350 0.055 0.000 0.192 262 E C 2.082 178.674 176.600 -0.014 0.000 0.991 262 E CA 1.617 58.017 56.400 -0.000 0.000 0.799 262 E CB -0.374 29.339 29.700 0.023 0.000 0.748 262 E HN 0.671 nan 8.360 nan 0.000 0.449 263 M N -0.032 119.545 119.600 -0.038 0.000 2.108 263 M HA -0.168 4.345 4.480 0.055 0.000 0.261 263 M C 2.331 178.595 176.300 -0.060 0.000 1.066 263 M CA 1.638 56.895 55.300 -0.070 0.000 1.107 263 M CB -0.308 32.225 32.600 -0.112 0.000 1.356 263 M HN 0.175 nan 8.290 nan 0.000 0.406 264 A N -0.049 122.736 122.820 -0.059 0.000 1.902 264 A HA -0.202 4.151 4.320 0.055 0.000 0.217 264 A C 1.975 179.562 177.584 0.005 0.000 1.181 264 A CA 2.072 54.091 52.037 -0.030 0.000 0.623 264 A CB -0.646 18.325 19.000 -0.047 0.000 0.818 264 A HN 0.436 nan 8.150 nan 0.000 0.443 265 E N 0.206 120.406 120.200 -0.000 0.000 2.072 265 E HA -0.102 4.281 4.350 0.055 0.000 0.191 265 E C 1.821 178.432 176.600 0.018 0.000 0.985 265 E CA 1.215 57.625 56.400 0.016 0.000 0.801 265 E CB -0.405 29.303 29.700 0.013 0.000 0.750 265 E HN 0.595 nan 8.360 nan 0.000 0.452 266 L N 0.142 121.362 121.223 -0.005 0.000 2.056 266 L HA -0.129 4.244 4.340 0.055 0.000 0.207 266 L C 2.817 179.672 176.870 -0.024 0.000 1.078 266 L CA 1.467 56.291 54.840 -0.026 0.000 0.749 266 L CB -0.437 41.574 42.059 -0.080 0.000 0.901 266 L HN 0.266 nan 8.230 nan 0.000 0.433 267 Q N -0.198 119.595 119.800 -0.013 0.000 2.050 267 Q HA -0.272 4.101 4.340 0.055 0.000 0.202 267 Q C 2.328 178.413 176.000 0.141 0.000 0.980 267 Q CA 1.643 57.465 55.803 0.031 0.000 0.840 267 Q CB -0.081 28.701 28.738 0.073 0.000 0.898 267 Q HN 0.403 nan 8.270 nan 0.000 0.424 268 Q N 0.690 120.576 119.800 0.143 0.000 2.061 268 Q HA -0.255 4.118 4.340 0.055 0.000 0.204 268 Q C 1.945 178.044 176.000 0.165 0.000 0.984 268 Q CA 2.017 57.926 55.803 0.176 0.000 0.846 268 Q CB -0.110 28.703 28.738 0.124 0.000 0.902 268 Q HN 0.097 nan 8.270 nan 0.000 0.421 269 K N 0.505 120.967 120.400 0.104 0.000 2.057 269 K HA -0.160 4.193 4.320 0.055 0.000 0.207 269 K C 2.130 178.783 176.600 0.087 0.000 1.049 269 K CA 1.573 57.911 56.287 0.085 0.000 0.931 269 K CB -0.303 32.227 32.500 0.050 0.000 0.714 269 K HN 0.053 nan 8.250 nan 0.000 0.440 270 R N -0.799 119.736 120.500 0.057 0.000 2.080 270 R HA -0.125 4.248 4.340 0.055 0.000 0.236 270 R C 2.035 178.377 176.300 0.069 0.000 1.137 270 R CA 1.818 57.924 56.100 0.010 0.000 0.943 270 R CB -1.007 29.250 30.300 -0.071 0.000 0.846 270 R HN 0.296 nan 8.270 nan 0.000 0.431 271 Y N 0.782 121.172 120.300 0.150 0.000 2.224 271 Y HA -0.152 4.433 4.550 0.059 0.000 0.289 271 Y C 2.343 178.393 175.900 0.250 0.000 1.146 271 Y CA 1.908 60.159 58.100 0.251 0.000 1.182 271 Y CB -0.369 38.234 38.460 0.239 0.000 0.983 271 Y HN 0.323 nan 8.280 nan 0.000 0.524 272 E N -0.032 120.361 120.200 0.322 0.000 2.051 272 E HA -0.225 4.158 4.350 0.055 0.000 0.192 272 E C 1.564 178.279 176.600 0.192 0.000 0.991 272 E CA 1.553 58.093 56.400 0.234 0.000 0.799 272 E CB 0.005 29.799 29.700 0.156 0.000 0.748 272 E HN 0.409 nan 8.360 nan 0.000 0.449 273 D N 0.671 121.145 120.400 0.124 0.000 2.084 273 D HA -0.183 4.490 4.640 0.055 0.000 0.194 273 D C 2.040 178.337 176.300 -0.005 0.000 0.990 273 D CA 0.920 54.952 54.000 0.054 0.000 0.826 273 D CB -0.278 40.528 40.800 0.011 0.000 0.971 273 D HN 0.235 nan 8.370 nan 0.000 0.453 274 I N 0.380 120.917 120.570 -0.055 0.000 2.118 274 I HA -0.254 3.949 4.170 0.055 0.000 0.241 274 I C 2.399 178.117 176.117 -0.665 0.000 1.070 274 I CA 1.162 62.242 61.300 -0.366 0.000 1.327 274 I CB -1.340 36.488 38.000 -0.286 0.000 1.034 274 I HN -0.043 nan 8.210 nan 0.000 0.405 275 F N 1.147 120.981 119.950 -0.194 0.000 2.365 275 F HA -0.032 4.528 4.527 0.056 0.000 0.300 275 F C 2.525 178.440 175.800 0.191 0.000 1.090 275 F CA 1.087 59.121 58.000 0.056 0.000 1.408 275 F CB -0.731 38.445 39.000 0.293 0.000 1.060 275 F HN 0.082 nan 8.300 nan 0.000 0.534 276 G N -0.257 108.681 108.800 0.230 0.000 2.403 276 G HA2 -0.219 3.773 3.960 0.055 0.000 0.216 276 G HA3 -0.219 3.773 3.960 0.055 0.000 0.216 276 G C 1.597 176.608 174.900 0.186 0.000 1.154 276 G CA 0.628 45.851 45.100 0.205 0.000 0.784 276 G HN 0.298 nan 8.290 nan 0.000 0.538 277 L N -0.271 121.011 121.223 0.098 0.000 2.093 277 L HA 0.194 4.567 4.340 0.055 0.000 0.208 277 L C 2.417 179.529 176.870 0.404 0.000 1.085 277 L CA 1.293 56.243 54.840 0.183 0.000 0.755 277 L CB -0.570 41.524 42.059 0.058 0.000 0.904 277 L HN 0.129 nan 8.230 nan 0.000 0.435 278 F N 0.380 120.459 119.950 0.214 0.000 2.134 278 F HA -0.131 4.427 4.527 0.051 0.000 0.299 278 F C 2.660 178.736 175.800 0.460 0.000 1.097 278 F CA 1.200 59.325 58.000 0.208 0.000 1.264 278 F CB -1.120 37.829 39.000 -0.085 0.000 1.001 278 F HN 0.112 nan 8.300 nan 0.000 0.479 279 R N 0.110 121.015 120.500 0.676 0.000 2.081 279 R HA -0.195 4.178 4.340 0.055 0.000 0.235 279 R C 2.104 178.588 176.300 0.306 0.000 1.131 279 R CA 1.487 57.892 56.100 0.508 0.000 0.960 279 R CB -0.638 29.891 30.300 0.382 0.000 0.856 279 R HN 0.369 nan 8.270 nan 0.000 0.436 280 E N 0.044 120.378 120.200 0.224 0.000 2.160 280 E HA -0.186 4.197 4.350 0.055 0.000 0.195 280 E C 0.253 176.762 176.600 -0.152 0.000 0.991 280 E CA 1.128 57.522 56.400 -0.009 0.000 0.810 280 E CB 0.151 29.791 29.700 -0.099 0.000 0.742 280 E HN 0.376 nan 8.360 nan 0.000 0.466 281 Y N 0.121 120.558 120.300 0.228 0.000 2.751 281 Y HA 0.200 4.785 4.550 0.058 0.000 0.289 281 Y C 1.257 177.297 175.900 0.234 0.000 1.110 281 Y CA -0.368 57.851 58.100 0.198 0.000 1.251 281 Y CB 0.306 38.874 38.460 0.179 0.000 1.178 281 Y HN 0.041 nan 8.280 nan 0.000 0.540 282 R N -1.024 119.703 120.500 0.378 0.000 2.241 282 R HA -0.130 4.243 4.340 0.055 0.000 0.224 282 R C 1.668 178.150 176.300 0.302 0.000 1.101 282 R CA 1.492 57.852 56.100 0.433 0.000 0.995 282 R CB -0.643 29.869 30.300 0.353 0.000 0.870 282 R HN 0.305 nan 8.270 nan 0.000 0.463 283 S N 0.380 116.219 115.700 0.231 0.000 2.461 283 S HA 0.019 4.522 4.470 0.055 0.000 0.228 283 S C 1.343 176.058 174.600 0.193 0.000 1.005 283 S CA 0.532 58.840 58.200 0.180 0.000 0.942 283 S CB -0.071 63.210 63.200 0.136 0.000 0.776 283 S HN 0.394 nan 8.310 nan 0.000 0.514 284 N N 0.969 119.808 118.700 0.232 0.000 2.454 284 N HA 0.316 5.089 4.740 0.055 0.000 0.177 284 N C 0.087 175.706 175.510 0.181 0.000 1.049 284 N CA 0.301 53.471 53.050 0.199 0.000 0.887 284 N CB 0.307 38.921 38.487 0.211 0.000 1.095 284 N HN 0.424 nan 8.380 nan 0.000 0.446 285 I N 1.789 122.467 120.570 0.181 0.000 2.315 285 I HA 0.100 4.303 4.170 0.055 0.000 0.291 285 I C 0.964 177.182 176.117 0.168 0.000 1.006 285 I CA -0.085 61.257 61.300 0.071 0.000 1.265 285 I CB 1.466 39.351 38.000 -0.190 0.000 1.387 285 I HN 0.024 nan 8.210 nan 0.000 0.475 286 T N -0.059 114.618 114.554 0.206 0.000 3.044 286 T HA 0.161 4.544 4.350 0.055 0.000 0.260 286 T C 0.432 175.189 174.700 0.094 0.000 1.019 286 T CA -0.345 61.906 62.100 0.251 0.000 0.921 286 T CB 0.308 69.380 68.868 0.340 0.000 1.053 286 T HN 0.469 nan 8.240 nan 0.000 0.533 287 S N 0.130 115.711 115.700 -0.199 0.000 2.563 287 S HA 0.567 5.070 4.470 0.055 0.000 0.279 287 S C -1.909 172.376 174.600 -0.525 0.000 1.155 287 S CA -0.551 57.415 58.200 -0.390 0.000 0.928 287 S CB 1.732 64.467 63.200 -0.775 0.000 1.107 287 S HN 0.171 nan 8.310 nan 0.000 0.462 288 V N 4.400 124.051 119.914 -0.438 0.000 2.409 288 V HA 0.551 4.704 4.120 0.055 0.000 0.290 288 V C -0.269 175.636 176.094 -0.316 0.000 1.017 288 V CA -0.416 61.554 62.300 -0.550 0.000 0.841 288 V CB 1.673 33.033 31.823 -0.772 0.000 1.003 288 V HN 0.920 nan 8.190 nan 0.000 0.426 289 T N 5.488 119.857 114.554 -0.309 0.000 2.797 289 T HA 0.643 5.026 4.350 0.055 0.000 0.279 289 T C -0.479 174.156 174.700 -0.107 0.000 0.991 289 T CA -0.172 61.849 62.100 -0.131 0.000 0.979 289 T CB 0.858 69.685 68.868 -0.068 0.000 0.943 289 T HN 0.257 nan 8.240 nan 0.000 0.444 290 F N 1.245 121.291 119.950 0.160 0.000 2.384 290 F HA 0.277 4.837 4.527 0.054 0.000 0.338 290 F C 0.807 176.778 175.800 0.285 0.000 1.103 290 F CA -0.747 57.419 58.000 0.276 0.000 1.157 290 F CB 0.935 40.108 39.000 0.288 0.000 1.167 290 F HN 0.596 nan 8.300 nan 0.000 0.529 291 W N 4.633 126.155 121.300 0.370 0.000 1.992 291 W HA 0.436 5.134 4.660 0.062 0.000 0.449 291 W C 0.049 176.803 176.519 0.390 0.000 0.617 291 W CA 0.040 57.535 57.345 0.250 0.000 2.341 291 W CB -0.276 29.329 29.460 0.242 0.000 1.156 291 W HN 0.665 nan 8.180 nan 0.000 0.538 292 G N -0.525 108.282 108.800 0.011 0.000 2.337 292 G HA2 0.075 4.067 3.960 0.055 0.000 0.298 292 G HA3 0.075 4.067 3.960 0.055 0.000 0.298 292 G C -0.857 173.603 174.900 -0.733 0.000 1.335 292 G CA -0.601 44.331 45.100 -0.280 0.000 0.875 292 G HN -0.082 nan 8.290 nan 0.000 0.579 293 V N 0.041 119.592 119.914 -0.603 0.000 2.599 293 V HA 0.682 4.835 4.120 0.055 0.000 0.237 293 V C 1.370 177.277 176.094 -0.312 0.000 1.081 293 V CA 2.034 64.119 62.300 -0.357 0.000 1.107 293 V CB 0.128 31.899 31.823 -0.087 0.000 0.808 293 V HN 1.827 nan 8.190 nan 0.000 0.486 294 A N -0.760 121.932 122.820 -0.213 0.000 2.569 294 A HA 0.535 4.888 4.320 0.055 0.000 0.290 294 A C -0.128 177.718 177.584 0.438 0.000 1.136 294 A CA -0.218 51.885 52.037 0.110 0.000 0.710 294 A CB 0.903 19.887 19.000 -0.027 0.000 1.303 294 A HN 0.162 nan 8.150 nan 0.000 0.413 295 D N 0.975 121.674 120.400 0.499 0.000 2.354 295 D HA -0.154 4.519 4.640 0.055 0.000 0.216 295 D C 1.544 177.978 176.300 0.222 0.000 0.970 295 D CA 1.599 55.827 54.000 0.379 0.000 0.905 295 D CB 0.001 41.024 40.800 0.372 0.000 0.903 295 D HN 0.632 nan 8.370 nan 0.000 0.508 296 N N -0.228 118.588 118.700 0.193 0.000 2.453 296 N HA -0.198 4.575 4.740 0.055 0.000 0.183 296 N C 0.016 175.646 175.510 0.201 0.000 1.041 296 N CA 0.563 53.701 53.050 0.148 0.000 0.900 296 N CB -0.154 38.386 38.487 0.089 0.000 0.961 296 N HN 0.274 nan 8.380 nan 0.000 0.443 297 Y N -0.369 120.002 120.300 0.120 0.000 2.442 297 Y HA 0.472 5.056 4.550 0.057 0.000 0.330 297 Y C -1.414 174.635 175.900 0.249 0.000 1.100 297 Y CA -0.886 57.282 58.100 0.115 0.000 1.034 297 Y CB 1.491 39.981 38.460 0.051 0.000 1.285 297 Y HN 0.009 nan 8.280 nan 0.000 0.440 298 T N 6.384 120.327 114.554 -1.018 0.000 3.047 298 T HA 0.171 4.554 4.350 0.055 0.000 0.340 298 T C 0.015 174.405 174.700 -0.518 0.000 1.421 298 T CA -0.242 61.473 62.100 -0.642 0.000 1.090 298 T CB 0.291 69.034 68.868 -0.209 0.000 1.292 298 T HN 0.896 nan 8.240 nan 0.000 0.480 299 W N 5.203 126.301 121.300 -0.337 0.000 2.468 299 W HA 0.037 4.723 4.660 0.042 0.000 0.262 299 W C 0.713 177.255 176.519 0.039 0.000 1.241 299 W CA 0.418 57.752 57.345 -0.018 0.000 1.232 299 W CB -1.141 28.421 29.460 0.169 0.000 1.124 299 W HN 0.621 nan 8.180 nan 0.000 0.597 300 L N 1.186 121.964 121.223 -0.741 0.000 2.376 300 L HA -0.128 4.245 4.340 0.055 0.000 0.219 300 L C 1.877 178.521 176.870 -0.376 0.000 1.133 300 L CA 1.078 55.471 54.840 -0.746 0.000 0.816 300 L CB -0.750 40.959 42.059 -0.583 0.000 0.933 300 L HN -0.199 nan 8.230 nan 0.000 0.449 301 D N 0.164 120.398 120.400 -0.277 0.000 2.350 301 D HA -0.111 4.562 4.640 0.055 0.000 0.216 301 D C 1.289 177.521 176.300 -0.113 0.000 0.968 301 D CA 0.915 54.797 54.000 -0.196 0.000 0.894 301 D CB 0.055 40.769 40.800 -0.144 0.000 0.909 301 D HN 0.332 nan 8.370 nan 0.000 0.520 302 N N -1.091 117.567 118.700 -0.070 0.000 2.118 302 N HA 0.051 4.824 4.740 0.055 0.000 0.226 302 N C -0.845 174.702 175.510 0.061 0.000 1.305 302 N CA -0.175 52.882 53.050 0.012 0.000 0.890 302 N CB 1.609 40.157 38.487 0.102 0.000 1.118 302 N HN 0.031 nan 8.380 nan 0.000 0.511 303 F N 1.998 121.800 119.950 -0.245 0.000 2.581 303 F HA 0.441 4.994 4.527 0.043 0.000 0.311 303 F C -1.978 173.585 175.800 -0.395 0.000 1.113 303 F CA -1.841 55.995 58.000 -0.273 0.000 0.935 303 F CB 2.361 41.209 39.000 -0.252 0.000 1.232 303 F HN -0.213 nan 8.300 nan 0.000 0.445 304 P HA 0.026 nan 4.420 nan 0.000 0.236 304 P C -0.391 176.565 177.300 -0.574 0.000 1.177 304 P CA 0.666 63.001 63.100 -1.275 0.000 0.773 304 P CB 0.674 31.790 31.700 -0.974 0.000 0.878 305 V N 1.709 121.403 119.914 -0.368 0.000 2.370 305 V HA 0.303 4.456 4.120 0.055 0.000 0.283 305 V C 0.669 176.666 176.094 -0.160 0.000 1.023 305 V CA -0.982 61.172 62.300 -0.243 0.000 0.857 305 V CB 1.159 32.825 31.823 -0.262 0.000 0.985 305 V HN -0.088 nan 8.190 nan 0.000 0.443 306 R N 3.590 124.031 120.500 -0.097 0.000 2.502 306 R HA 0.385 4.758 4.340 0.055 0.000 0.292 306 R C 1.219 177.485 176.300 -0.058 0.000 0.998 306 R CA 1.340 57.413 56.100 -0.045 0.000 1.056 306 R CB -0.099 30.191 30.300 -0.017 0.000 0.939 306 R HN 1.193 nan 8.270 nan 0.000 0.411 307 G N 3.614 112.388 108.800 -0.043 0.000 2.198 307 G HA2 -0.346 3.647 3.960 0.055 0.000 0.260 307 G HA3 -0.346 3.647 3.960 0.055 0.000 0.260 307 G C -0.077 174.780 174.900 -0.072 0.000 1.025 307 G CA 0.542 45.616 45.100 -0.043 0.000 0.769 307 G HN 0.633 nan 8.290 nan 0.000 0.507 308 R N -0.077 120.351 120.500 -0.119 0.000 2.275 308 R HA 0.496 4.869 4.340 0.055 0.000 0.326 308 R C 0.393 176.586 176.300 -0.178 0.000 0.973 308 R CA -0.896 55.112 56.100 -0.153 0.000 0.854 308 R CB 0.455 30.598 30.300 -0.262 0.000 1.156 308 R HN 0.086 nan 8.270 nan 0.000 0.487 309 K N 2.621 122.908 120.400 -0.188 0.000 2.448 309 K HA 0.033 4.385 4.320 0.055 0.000 0.278 309 K C -0.561 175.525 176.600 -0.856 0.000 1.009 309 K CA 0.230 56.249 56.287 -0.447 0.000 0.995 309 K CB 0.448 32.730 32.500 -0.363 0.000 0.917 309 K HN 0.509 nan 8.250 nan 0.000 0.481 310 N N 2.890 120.987 118.700 -1.005 0.000 2.469 310 N HA 0.427 5.200 4.740 0.055 0.000 0.286 310 N C -1.401 173.413 175.510 -1.161 0.000 1.275 310 N CA -0.534 51.969 53.050 -0.911 0.000 0.790 310 N CB 1.011 39.285 38.487 -0.355 0.000 1.446 310 N HN 0.548 nan 8.380 nan 0.000 0.501 311 W N 2.155 123.393 121.300 -0.104 0.000 1.949 311 W HA 0.264 4.957 4.660 0.055 0.000 0.299 311 W C -2.098 174.340 176.519 -0.135 0.000 0.959 311 W CA -0.850 56.442 57.345 -0.090 0.000 1.665 311 W CB 1.199 30.634 29.460 -0.042 0.000 1.829 311 W HN 0.454 nan 8.180 nan 0.000 0.375 312 P HA 0.014 nan 4.420 nan 0.000 0.255 312 P C 0.164 177.411 177.300 -0.088 0.000 1.248 312 P CA 0.712 63.675 63.100 -0.228 0.000 0.807 312 P CB 0.312 31.764 31.700 -0.414 0.000 1.150 313 F N -0.290 119.828 119.950 0.279 0.000 2.535 313 F HA 0.251 4.812 4.527 0.057 0.000 0.367 313 F C 1.993 177.749 175.800 -0.072 0.000 1.096 313 F CA -1.142 56.937 58.000 0.131 0.000 1.088 313 F CB 0.618 39.650 39.000 0.054 0.000 1.387 313 F HN -0.424 nan 8.300 nan 0.000 0.494 314 V N -2.151 117.602 119.914 -0.267 0.000 3.647 314 V HA 0.272 4.425 4.120 0.055 0.000 0.279 314 V C -0.538 175.214 176.094 -0.571 0.000 1.314 314 V CA 0.344 62.315 62.300 -0.548 0.000 1.125 314 V CB -1.144 30.131 31.823 -0.913 0.000 0.907 314 V HN 0.380 nan 8.190 nan 0.000 0.434 315 F N 2.482 122.426 119.950 -0.010 0.000 2.507 315 F HA 0.669 5.229 4.527 0.055 0.000 0.325 315 F C 0.332 176.163 175.800 0.051 0.000 1.116 315 F CA -1.920 56.053 58.000 -0.045 0.000 0.930 315 F CB 1.314 40.276 39.000 -0.065 0.000 1.146 315 F HN 0.172 nan 8.300 nan 0.000 0.447 316 D N -0.940 119.580 120.400 0.201 0.000 2.398 316 D HA 0.082 4.755 4.640 0.055 0.000 0.264 316 D C 1.348 177.737 176.300 0.149 0.000 1.263 316 D CA 0.021 54.127 54.000 0.177 0.000 1.037 316 D CB -0.234 40.638 40.800 0.120 0.000 1.101 316 D HN 0.552 nan 8.370 nan 0.000 0.551 317 T N -3.632 111.020 114.554 0.163 0.000 3.025 317 T HA -0.118 4.265 4.350 0.055 0.000 0.270 317 T C 0.874 175.598 174.700 0.040 0.000 1.126 317 T CA 1.002 63.180 62.100 0.130 0.000 1.105 317 T CB -0.431 68.538 68.868 0.168 0.000 0.884 317 T HN 0.551 nan 8.240 nan 0.000 0.522 318 E N 0.749 120.953 120.200 0.007 0.000 2.558 318 E HA 0.421 4.804 4.350 0.055 0.000 0.205 318 E C 0.302 176.817 176.600 -0.140 0.000 1.006 318 E CA -0.273 56.098 56.400 -0.048 0.000 0.961 318 E CB 0.165 29.855 29.700 -0.016 0.000 1.044 318 E HN 0.352 nan 8.360 nan 0.000 0.465 319 L N 0.510 121.609 121.223 -0.207 0.000 4.496 319 L HA -0.284 4.089 4.340 0.055 0.000 0.419 319 L C 0.458 177.143 176.870 -0.309 0.000 1.139 319 L CA 0.637 55.182 54.840 -0.492 0.000 0.975 319 L CB -1.751 39.790 42.059 -0.863 0.000 2.099 319 L HN 0.362 nan 8.230 nan 0.000 0.818 320 Q N 2.471 122.225 119.800 -0.078 0.000 2.235 320 Q HA 0.406 4.779 4.340 0.055 0.000 0.250 320 Q C -2.071 173.984 176.000 0.092 0.000 0.909 320 Q CA -1.762 54.046 55.803 0.007 0.000 0.910 320 Q CB 1.765 30.523 28.738 0.032 0.000 1.223 320 Q HN -0.003 nan 8.270 nan 0.000 0.432 321 P HA 0.018 nan 4.420 nan 0.000 0.268 321 P C -1.246 176.087 177.300 0.055 0.000 1.204 321 P CA 0.298 63.332 63.100 -0.110 0.000 0.768 321 P CB 0.966 32.279 31.700 -0.645 0.000 0.842 322 K N 1.660 122.070 120.400 0.017 0.000 2.109 322 K HA 0.176 4.529 4.320 0.055 0.000 0.243 322 K C 1.292 178.014 176.600 0.203 0.000 1.006 322 K CA -0.737 55.612 56.287 0.104 0.000 0.917 322 K CB 0.488 33.022 32.500 0.057 0.000 1.081 322 K HN 0.307 nan 8.250 nan 0.000 0.468 323 D N 0.600 121.137 120.400 0.229 0.000 2.158 323 D HA -0.181 4.492 4.640 0.055 0.000 0.197 323 D C 1.777 178.224 176.300 0.246 0.000 0.995 323 D CA 1.861 56.041 54.000 0.300 0.000 0.846 323 D CB -0.216 40.693 40.800 0.182 0.000 0.941 323 D HN 0.560 nan 8.370 nan 0.000 0.456 324 S N 0.551 116.330 115.700 0.132 0.000 2.383 324 S HA -0.220 4.283 4.470 0.055 0.000 0.229 324 S C 1.985 176.527 174.600 -0.096 0.000 1.030 324 S CA 0.629 58.865 58.200 0.059 0.000 1.002 324 S CB -0.914 62.326 63.200 0.066 0.000 0.829 324 S HN 0.313 nan 8.310 nan 0.000 0.467 325 F N 1.791 121.529 119.950 -0.354 0.000 2.069 325 F HA -0.083 4.476 4.527 0.054 0.000 0.298 325 F C 1.899 177.427 175.800 -0.453 0.000 1.113 325 F CA 1.363 58.999 58.000 -0.607 0.000 1.214 325 F CB -0.826 37.668 39.000 -0.845 0.000 0.978 325 F HN 0.202 nan 8.300 nan 0.000 0.474 326 W N 0.615 121.820 121.300 -0.159 0.000 2.374 326 W HA -0.106 4.587 4.660 0.055 0.000 0.288 326 W C 2.154 178.554 176.519 -0.199 0.000 1.218 326 W CA 0.706 57.922 57.345 -0.216 0.000 1.245 326 W CB -0.424 29.041 29.460 0.008 0.000 1.126 326 W HN -0.176 nan 8.180 nan 0.000 0.545 327 R N -0.140 120.395 120.500 0.059 0.000 2.299 327 R HA 0.037 4.410 4.340 0.055 0.000 0.197 327 R C 1.355 177.654 176.300 -0.003 0.000 0.971 327 R CA 0.687 56.820 56.100 0.055 0.000 1.030 327 R CB -0.457 29.906 30.300 0.105 0.000 0.932 327 R HN 0.280 nan 8.270 nan 0.000 0.477 328 I N 0.574 121.045 120.570 -0.165 0.000 3.854 328 I HA 0.082 4.285 4.170 0.055 0.000 0.312 328 I C 0.733 176.742 176.117 -0.180 0.000 1.273 328 I CA -0.563 60.608 61.300 -0.214 0.000 1.298 328 I CB -0.243 37.444 38.000 -0.521 0.000 1.071 328 I HN -0.138 nan 8.210 nan 0.000 0.428 329 I N 2.249 122.618 120.570 -0.336 0.000 2.906 329 I HA -0.057 4.146 4.170 0.055 0.000 0.302 329 I C 1.368 177.325 176.117 -0.266 0.000 1.220 329 I CA 0.611 61.716 61.300 -0.324 0.000 1.441 329 I CB -0.726 37.075 38.000 -0.330 0.000 1.336 329 I HN 0.065 nan 8.210 nan 0.000 0.565 330 G N 5.342 113.795 108.800 -0.578 0.000 2.621 330 G HA2 0.216 4.209 3.960 0.055 0.000 0.271 330 G HA3 0.216 4.209 3.960 0.055 0.000 0.271 330 G C 0.422 174.993 174.900 -0.547 0.000 1.236 330 G CA -0.362 44.071 45.100 -1.112 0.000 0.958 330 G HN 0.742 nan 8.290 nan 0.000 0.512 331 Q N -0.642 118.880 119.800 -0.463 0.000 2.319 331 Q HA 0.203 4.576 4.340 0.055 0.000 0.202 331 Q C -0.459 175.411 176.000 -0.217 0.000 0.896 331 Q CA 0.122 55.781 55.803 -0.240 0.000 0.942 331 Q CB 0.356 29.008 28.738 -0.143 0.000 1.083 331 Q HN 0.676 nan 8.270 nan 0.000 0.510 332 D N 0.000 120.220 120.400 -0.300 0.000 6.856 332 D HA 0.000 4.673 4.640 0.055 0.000 0.175 332 D CA 0.000 53.879 54.000 -0.201 0.000 0.868 332 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683