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 1xpu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 N N 1.497 120.202 118.700 0.009 0.000 2.513 2 N HA 0.197 4.940 4.740 0.004 0.000 0.268 2 N C 0.193 175.684 175.510 -0.033 0.000 1.180 2 N CA -0.081 52.993 53.050 0.040 0.000 0.948 2 N CB 1.607 40.127 38.487 0.055 0.000 1.083 2 N HN 0.718 nan 8.380 nan 0.000 0.455 3 L N 3.763 124.956 121.223 -0.051 0.000 2.027 3 L HA -0.053 4.289 4.340 0.004 0.000 0.206 3 L C 1.848 178.691 176.870 -0.046 0.000 1.074 3 L CA 1.827 56.619 54.840 -0.081 0.000 0.745 3 L CB -0.890 41.107 42.059 -0.103 0.000 0.898 3 L HN 0.632 nan 8.230 nan 0.000 0.433 4 T N -0.738 113.797 114.554 -0.030 0.000 3.051 4 T HA -0.090 4.262 4.350 0.004 0.000 0.269 4 T C 1.553 176.236 174.700 -0.028 0.000 1.127 4 T CA 1.322 63.405 62.100 -0.028 0.000 1.107 4 T CB -0.191 68.661 68.868 -0.027 0.000 0.898 4 T HN 0.495 nan 8.240 nan 0.000 0.517 5 E N 0.449 120.633 120.200 -0.027 0.000 2.166 5 E HA 0.170 4.522 4.350 0.004 0.000 0.192 5 E C 2.037 178.626 176.600 -0.018 0.000 0.967 5 E CA 0.179 56.566 56.400 -0.021 0.000 0.840 5 E CB -0.054 29.636 29.700 -0.017 0.000 0.795 5 E HN 0.359 nan 8.360 nan 0.000 0.470 6 L N 1.788 122.999 121.223 -0.021 0.000 2.017 6 L HA -0.222 4.121 4.340 0.004 0.000 0.208 6 L C 2.542 179.402 176.870 -0.017 0.000 1.073 6 L CA 1.541 56.371 54.840 -0.017 0.000 0.745 6 L CB -0.377 41.666 42.059 -0.026 0.000 0.894 6 L HN 0.122 nan 8.230 nan 0.000 0.432 7 K N -1.258 119.128 120.400 -0.024 0.000 2.217 7 K HA -0.084 4.239 4.320 0.004 0.000 0.202 7 K C 1.317 177.902 176.600 -0.025 0.000 1.051 7 K CA 1.116 57.388 56.287 -0.024 0.000 0.952 7 K CB -0.251 32.231 32.500 -0.031 0.000 0.736 7 K HN 0.204 nan 8.250 nan 0.000 0.453 8 N N 1.763 120.448 118.700 -0.024 0.000 2.383 8 N HA -0.006 4.736 4.740 0.004 0.000 0.192 8 N C -0.402 175.097 175.510 -0.018 0.000 1.141 8 N CA 0.611 53.647 53.050 -0.023 0.000 0.851 8 N CB 0.497 38.970 38.487 -0.023 0.000 0.976 8 N HN 0.401 nan 8.380 nan 0.000 0.465 9 T N -0.803 113.742 114.554 -0.014 0.000 2.867 9 T HA 0.465 4.817 4.350 0.004 0.000 0.282 9 T C -2.722 171.972 174.700 -0.010 0.000 1.000 9 T CA -2.105 59.989 62.100 -0.010 0.000 1.042 9 T CB 1.939 70.803 68.868 -0.006 0.000 0.973 9 T HN -0.173 nan 8.240 nan 0.000 0.465 10 P HA 0.020 nan 4.420 nan 0.000 0.267 10 P C 1.252 178.548 177.300 -0.006 0.000 1.195 10 P CA -0.326 62.768 63.100 -0.009 0.000 0.773 10 P CB 0.344 32.040 31.700 -0.007 0.000 0.837 11 V N 1.615 121.524 119.914 -0.007 0.000 2.469 11 V HA -0.259 3.863 4.120 0.004 0.000 0.251 11 V C 2.282 178.375 176.094 -0.001 0.000 1.064 11 V CA 2.491 64.789 62.300 -0.004 0.000 1.066 11 V CB -1.622 30.198 31.823 -0.006 0.000 0.667 11 V HN 0.708 nan 8.190 nan 0.000 0.461 12 S N 0.409 116.108 115.700 -0.002 0.000 2.368 12 S HA -0.261 4.211 4.470 0.004 0.000 0.225 12 S C 1.838 176.439 174.600 0.001 0.000 1.030 12 S CA 1.676 59.876 58.200 -0.001 0.000 0.999 12 S CB -0.517 62.682 63.200 -0.002 0.000 0.844 12 S HN 0.707 nan 8.310 nan 0.000 0.459 13 E N 1.148 121.348 120.200 0.001 0.000 2.106 13 E HA 0.008 4.360 4.350 0.004 0.000 0.192 13 E C 2.080 178.682 176.600 0.004 0.000 0.984 13 E CA 1.028 57.430 56.400 0.002 0.000 0.806 13 E CB -0.360 29.341 29.700 0.001 0.000 0.750 13 E HN 0.501 nan 8.360 nan 0.000 0.458 14 L N 0.601 121.826 121.223 0.004 0.000 2.083 14 L HA -0.188 4.155 4.340 0.004 0.000 0.209 14 L C 2.314 179.190 176.870 0.009 0.000 1.083 14 L CA 0.888 55.733 54.840 0.007 0.000 0.752 14 L CB -0.224 41.839 42.059 0.006 0.000 0.899 14 L HN 0.158 nan 8.230 nan 0.000 0.433 15 I N -0.945 119.629 120.570 0.008 0.000 2.394 15 I HA -0.247 3.925 4.170 0.004 0.000 0.251 15 I C 2.376 178.497 176.117 0.008 0.000 1.136 15 I CA 1.270 62.575 61.300 0.008 0.000 1.425 15 I CB -0.446 37.557 38.000 0.006 0.000 1.079 15 I HN 0.257 nan 8.210 nan 0.000 0.425 16 T N 1.095 115.652 114.554 0.006 0.000 2.668 16 T HA -0.105 4.247 4.350 0.004 0.000 0.262 16 T C 1.968 176.672 174.700 0.006 0.000 1.045 16 T CA 1.112 63.215 62.100 0.005 0.000 1.152 16 T CB -0.464 68.407 68.868 0.004 0.000 0.864 16 T HN 0.201 nan 8.240 nan 0.000 0.419 17 L N 0.920 122.148 121.223 0.009 0.000 2.129 17 L HA -0.102 4.240 4.340 0.004 0.000 0.212 17 L C 2.862 179.739 176.870 0.012 0.000 1.087 17 L CA 1.323 56.170 54.840 0.012 0.000 0.757 17 L CB -0.858 41.211 42.059 0.018 0.000 0.896 17 L HN 0.408 nan 8.230 nan 0.000 0.434 18 G N -0.674 108.133 108.800 0.012 0.000 2.433 18 G HA2 -0.231 3.731 3.960 0.004 0.000 0.216 18 G HA3 -0.231 3.731 3.960 0.004 0.000 0.216 18 G C 1.413 176.317 174.900 0.007 0.000 1.186 18 G CA 0.570 45.678 45.100 0.012 0.000 0.779 18 G HN 0.416 nan 8.290 nan 0.000 0.543 19 E N 0.774 120.977 120.200 0.006 0.000 2.204 19 E HA -0.070 4.282 4.350 0.004 0.000 0.194 19 E C 1.774 178.373 176.600 -0.001 0.000 0.989 19 E CA 0.415 56.817 56.400 0.003 0.000 0.824 19 E CB -0.041 29.661 29.700 0.003 0.000 0.756 19 E HN 0.241 nan 8.360 nan 0.000 0.477 20 N N 0.110 118.810 118.700 -0.001 0.000 2.626 20 N HA -0.065 4.677 4.740 0.004 0.000 0.193 20 N C 0.686 176.189 175.510 -0.011 0.000 1.213 20 N CA 0.911 53.959 53.050 -0.004 0.000 0.914 20 N CB 0.152 38.638 38.487 -0.002 0.000 0.994 20 N HN 0.264 nan 8.380 nan 0.000 0.447 21 M N -1.901 117.692 119.600 -0.011 0.000 2.504 21 M HA 0.240 4.722 4.480 0.004 0.000 0.370 21 M C 0.704 176.995 176.300 -0.015 0.000 1.110 21 M CA -0.161 55.127 55.300 -0.020 0.000 0.938 21 M CB 1.094 33.681 32.600 -0.022 0.000 1.460 21 M HN 0.037 nan 8.290 nan 0.000 0.535 22 G N 1.667 110.461 108.800 -0.010 0.000 2.143 22 G HA2 -0.243 3.719 3.960 0.004 0.000 0.248 22 G HA3 -0.243 3.719 3.960 0.004 0.000 0.248 22 G C -0.130 174.769 174.900 -0.003 0.000 0.991 22 G CA -0.116 44.980 45.100 -0.007 0.000 0.689 22 G HN 0.417 nan 8.290 nan 0.000 0.522 23 L N 0.246 121.469 121.223 -0.000 0.000 2.349 23 L HA 0.431 4.773 4.340 0.004 0.000 0.275 23 L C 1.365 178.240 176.870 0.007 0.000 1.115 23 L CA -0.446 54.397 54.840 0.005 0.000 0.820 23 L CB 0.804 42.868 42.059 0.009 0.000 1.135 23 L HN 0.323 nan 8.230 nan 0.000 0.445 24 E N 1.669 121.875 120.200 0.010 0.000 3.280 24 E HA 0.104 4.456 4.350 0.004 0.000 0.487 24 E C -0.148 176.459 176.600 0.012 0.000 0.261 24 E CA -0.538 55.868 56.400 0.010 0.000 2.810 24 E CB 0.234 29.940 29.700 0.010 0.000 2.284 24 E HN 0.497 nan 8.360 nan 0.000 0.409 25 N N 1.699 120.407 118.700 0.013 0.000 2.400 25 N HA 0.026 4.768 4.740 0.004 0.000 0.278 25 N C 0.079 175.600 175.510 0.019 0.000 1.247 25 N CA 0.452 53.510 53.050 0.014 0.000 0.970 25 N CB 0.256 38.751 38.487 0.013 0.000 1.312 25 N HN 0.239 nan 8.380 nan 0.000 0.488 26 L N -1.287 119.947 121.223 0.018 0.000 3.515 26 L HA 0.497 4.839 4.340 0.004 0.000 0.322 26 L C 1.305 178.186 176.870 0.018 0.000 1.225 26 L CA -0.096 54.758 54.840 0.023 0.000 1.104 26 L CB -0.387 41.689 42.059 0.028 0.000 1.506 26 L HN 0.146 nan 8.230 nan 0.000 0.624 27 A N 0.382 123.210 122.820 0.013 0.000 2.248 27 A HA 0.086 4.408 4.320 0.004 0.000 0.210 27 A C 2.204 179.793 177.584 0.008 0.000 1.174 27 A CA 1.167 53.209 52.037 0.009 0.000 0.750 27 A CB -0.479 18.525 19.000 0.007 0.000 0.780 27 A HN 0.460 nan 8.150 nan 0.000 0.478 28 R N -1.586 118.919 120.500 0.009 0.000 2.509 28 R HA 0.341 4.683 4.340 0.004 0.000 0.297 28 R C 0.143 176.448 176.300 0.007 0.000 0.951 28 R CA -0.215 55.889 56.100 0.006 0.000 1.103 28 R CB 0.123 30.426 30.300 0.006 0.000 1.283 28 R HN 0.447 nan 8.270 nan 0.000 0.534 29 M N 1.066 120.673 119.600 0.013 0.000 2.198 29 M HA 0.206 4.688 4.480 0.004 0.000 0.315 29 M C 0.278 176.583 176.300 0.008 0.000 1.134 29 M CA 0.294 55.604 55.300 0.016 0.000 1.171 29 M CB 0.620 33.239 32.600 0.031 0.000 1.413 29 M HN -0.083 nan 8.290 nan 0.000 0.467 30 R N 0.820 121.323 120.500 0.004 0.000 2.594 30 R HA 0.091 4.433 4.340 0.004 0.000 0.272 30 R C 0.995 177.296 176.300 0.000 0.000 1.074 30 R CA -0.305 55.791 56.100 -0.006 0.000 1.105 30 R CB 0.555 30.843 30.300 -0.019 0.000 1.008 30 R HN 0.628 nan 8.270 nan 0.000 0.472 31 K N 1.843 122.238 120.400 -0.008 0.000 2.059 31 K HA -0.311 4.011 4.320 0.004 0.000 0.212 31 K C 1.556 178.158 176.600 0.004 0.000 1.050 31 K CA 2.060 58.345 56.287 -0.004 0.000 0.927 31 K CB 0.155 32.645 32.500 -0.016 0.000 0.714 31 K HN 0.445 nan 8.250 nan 0.000 0.447 32 Q N 0.643 120.436 119.800 -0.010 0.000 2.124 32 Q HA -0.139 4.204 4.340 0.004 0.000 0.202 32 Q C 1.657 177.680 176.000 0.037 0.000 0.977 32 Q CA 1.733 57.529 55.803 -0.012 0.000 0.850 32 Q CB -0.007 28.695 28.738 -0.061 0.000 0.901 32 Q HN 0.374 nan 8.270 nan 0.000 0.429 33 D N -0.171 120.253 120.400 0.040 0.000 2.224 33 D HA -0.065 4.577 4.640 0.004 0.000 0.205 33 D C 1.724 178.123 176.300 0.166 0.000 0.965 33 D CA 0.803 54.868 54.000 0.108 0.000 0.852 33 D CB 0.109 40.948 40.800 0.065 0.000 0.947 33 D HN 0.313 nan 8.370 nan 0.000 0.494 34 I N 0.712 121.340 120.570 0.097 0.000 2.235 34 I HA -0.174 3.999 4.170 0.004 0.000 0.241 34 I C 2.270 178.433 176.117 0.078 0.000 1.085 34 I CA 0.667 62.013 61.300 0.077 0.000 1.378 34 I CB -0.154 37.870 38.000 0.041 0.000 1.076 34 I HN -0.128 nan 8.210 nan 0.000 0.415 35 I N 0.116 120.727 120.570 0.068 0.000 2.567 35 I HA -0.279 3.893 4.170 0.004 0.000 0.257 35 I C 2.296 178.457 176.117 0.075 0.000 1.184 35 I CA 1.374 62.700 61.300 0.043 0.000 1.451 35 I CB -0.354 37.657 38.000 0.018 0.000 1.089 35 I HN 0.197 nan 8.210 nan 0.000 0.441 36 F N 1.564 121.514 119.950 0.001 0.000 2.188 36 F HA 0.086 4.616 4.527 0.004 0.000 0.289 36 F C 2.497 178.365 175.800 0.113 0.000 1.082 36 F CA 1.103 59.138 58.000 0.059 0.000 1.282 36 F CB -0.360 38.686 39.000 0.076 0.000 1.060 36 F HN -0.053 nan 8.300 nan 0.000 0.493 37 A N 0.794 123.664 122.820 0.083 0.000 1.972 37 A HA -0.117 4.205 4.320 0.004 0.000 0.219 37 A C 2.293 179.853 177.584 -0.040 0.000 1.169 37 A CA 1.784 53.811 52.037 -0.016 0.000 0.635 37 A CB -1.267 17.794 19.000 0.102 0.000 0.810 37 A HN 0.538 nan 8.150 nan 0.000 0.446 38 I N -0.552 120.015 120.570 -0.005 0.000 2.226 38 I HA -0.238 3.934 4.170 0.004 0.000 0.245 38 I C 2.309 178.434 176.117 0.013 0.000 1.100 38 I CA 1.117 62.422 61.300 0.008 0.000 1.374 38 I CB -0.172 37.839 38.000 0.018 0.000 1.057 38 I HN 0.304 nan 8.210 nan 0.000 0.413 39 L N 0.159 121.352 121.223 -0.050 0.000 2.217 39 L HA -0.148 4.194 4.340 0.004 0.000 0.211 39 L C 2.560 179.528 176.870 0.163 0.000 1.107 39 L CA 0.797 55.601 54.840 -0.061 0.000 0.783 39 L CB -0.467 41.331 42.059 -0.435 0.000 0.919 39 L HN 0.192 nan 8.230 nan 0.000 0.442 40 K N 0.118 120.529 120.400 0.018 0.000 2.097 40 K HA -0.156 4.166 4.320 0.004 0.000 0.205 40 K C 1.896 178.506 176.600 0.017 0.000 1.050 40 K CA 1.188 57.457 56.287 -0.029 0.000 0.938 40 K CB 0.094 32.425 32.500 -0.280 0.000 0.718 40 K HN 0.307 nan 8.250 nan 0.000 0.442 41 Q N -0.569 119.239 119.800 0.013 0.000 2.435 41 Q HA -0.113 4.230 4.340 0.004 0.000 0.207 41 Q C 1.337 177.360 176.000 0.038 0.000 0.956 41 Q CA 0.586 56.398 55.803 0.015 0.000 0.917 41 Q CB 0.017 28.755 28.738 -0.001 0.000 0.997 41 Q HN 0.379 nan 8.270 nan 0.000 0.497 42 H N -0.273 118.806 119.070 0.015 0.000 2.533 42 H HA 0.219 4.778 4.556 0.004 0.000 0.271 42 H C 0.302 175.658 175.328 0.047 0.000 1.000 42 H CA 0.182 56.244 56.048 0.023 0.000 1.149 42 H CB 0.326 30.093 29.762 0.008 0.000 1.375 42 H HN 0.054 nan 8.280 nan 0.000 0.582 43 A N 0.922 123.841 122.820 0.166 0.000 2.305 43 A HA 0.004 4.326 4.320 0.004 0.000 0.236 43 A C 1.889 179.498 177.584 0.042 0.000 1.392 43 A CA 0.248 52.347 52.037 0.103 0.000 1.205 43 A CB -0.427 18.596 19.000 0.038 0.000 0.881 43 A HN 0.142 nan 8.150 nan 0.000 0.558 44 K N -0.422 119.986 120.400 0.014 0.000 2.373 44 K HA 0.146 4.468 4.320 0.004 0.000 0.200 44 K C -0.241 176.342 176.600 -0.029 0.000 1.054 44 K CA 0.431 56.691 56.287 -0.045 0.000 1.065 44 K CB 0.401 32.828 32.500 -0.122 0.000 0.886 44 K HN 0.363 nan 8.250 nan 0.000 0.546 45 S N -0.104 115.617 115.700 0.035 0.000 2.750 45 S HA 0.449 4.921 4.470 0.004 0.000 0.276 45 S C -0.611 174.044 174.600 0.092 0.000 1.165 45 S CA -0.566 57.669 58.200 0.060 0.000 1.047 45 S CB 1.082 64.326 63.200 0.072 0.000 1.056 45 S HN 0.274 nan 8.310 nan 0.000 0.481 46 G N 2.167 110.994 108.800 0.045 0.000 2.365 46 G HA2 0.434 4.396 3.960 0.004 0.000 0.249 46 G HA3 0.434 4.396 3.960 0.004 0.000 0.249 46 G C 0.279 175.181 174.900 0.004 0.000 1.288 46 G CA 0.382 45.499 45.100 0.029 0.000 0.887 46 G HN 1.056 nan 8.290 nan 0.000 0.524 47 E N 0.543 120.731 120.200 -0.021 0.000 3.763 47 E HA -0.189 4.163 4.350 0.004 0.000 0.319 47 E C 0.115 176.611 176.600 -0.174 0.000 0.804 47 E CA 0.893 57.239 56.400 -0.089 0.000 1.196 47 E CB -0.607 29.052 29.700 -0.068 0.000 1.607 47 E HN 0.529 nan 8.360 nan 0.000 0.431 48 D N 0.602 120.934 120.400 -0.113 0.000 2.738 48 D HA 0.181 4.823 4.640 0.004 0.000 0.246 48 D C -0.020 176.111 176.300 -0.282 0.000 1.270 48 D CA -0.012 53.900 54.000 -0.147 0.000 0.833 48 D CB -0.104 40.739 40.800 0.072 0.000 1.040 48 D HN 0.386 nan 8.370 nan 0.000 0.487 49 I N -1.492 118.876 120.570 -0.336 0.000 2.563 49 I HA 0.372 4.545 4.170 0.004 0.000 0.276 49 I C -0.312 175.641 176.117 -0.274 0.000 1.074 49 I CA -0.862 60.256 61.300 -0.304 0.000 1.124 49 I CB 0.269 38.166 38.000 -0.172 0.000 1.225 49 I HN -0.354 nan 8.210 nan 0.000 0.482 50 F N 3.320 123.207 119.950 -0.105 0.000 2.299 50 F HA 0.786 5.315 4.527 0.004 0.000 0.293 50 F C 1.333 177.078 175.800 -0.092 0.000 1.252 50 F CA 0.074 58.030 58.000 -0.074 0.000 1.160 50 F CB 0.803 39.764 39.000 -0.065 0.000 1.405 50 F HN 0.628 nan 8.300 nan 0.000 0.517 51 G N 0.866 109.775 108.800 0.182 0.000 1.980 51 G HA2 0.231 4.194 3.960 0.004 0.000 0.198 51 G HA3 0.231 4.194 3.960 0.004 0.000 0.198 51 G C -1.731 173.196 174.900 0.046 0.000 1.587 51 G CA -0.812 44.322 45.100 0.057 0.000 0.975 51 G HN 0.715 nan 8.290 nan 0.000 0.682 52 D N 0.867 121.275 120.400 0.012 0.000 2.564 52 D HA 0.854 5.497 4.640 0.004 0.000 0.273 52 D C 0.596 176.900 176.300 0.006 0.000 1.192 52 D CA -0.253 53.741 54.000 -0.010 0.000 1.080 52 D CB 2.484 43.251 40.800 -0.056 0.000 1.160 52 D HN 1.622 nan 8.370 nan 0.000 0.607 53 G N -1.655 107.145 108.800 0.001 0.000 2.320 53 G HA2 0.349 4.311 3.960 0.004 0.000 0.297 53 G HA3 0.349 4.311 3.960 0.004 0.000 0.297 53 G C -1.872 173.054 174.900 0.044 0.000 1.344 53 G CA -0.581 44.547 45.100 0.046 0.000 0.851 53 G HN 0.466 nan 8.290 nan 0.000 0.567 54 V N 0.589 120.565 119.914 0.104 0.000 2.435 54 V HA 0.600 4.722 4.120 0.004 0.000 0.290 54 V C 0.235 176.341 176.094 0.020 0.000 1.030 54 V CA -0.748 61.583 62.300 0.052 0.000 0.881 54 V CB 1.371 33.239 31.823 0.074 0.000 0.983 54 V HN 0.831 nan 8.190 nan 0.000 0.445 55 L N 4.117 125.330 121.223 -0.017 0.000 2.380 55 L HA 0.414 4.756 4.340 0.004 0.000 0.273 55 L C 0.184 177.035 176.870 -0.032 0.000 1.138 55 L CA 0.727 55.559 54.840 -0.013 0.000 0.832 55 L CB 0.717 42.759 42.059 -0.029 0.000 1.124 55 L HN 0.856 nan 8.230 nan 0.000 0.454 56 E N 5.434 125.629 120.200 -0.008 0.000 2.325 56 E HA 0.316 4.669 4.350 0.004 0.000 0.248 56 E C -1.189 175.368 176.600 -0.073 0.000 0.912 56 E CA -0.518 55.868 56.400 -0.023 0.000 0.782 56 E CB 0.775 30.488 29.700 0.022 0.000 1.264 56 E HN 0.631 nan 8.360 nan 0.000 0.417 57 I N 5.101 125.612 120.570 -0.099 0.000 2.471 57 I HA 0.066 4.239 4.170 0.004 0.000 0.286 57 I C 0.503 176.508 176.117 -0.187 0.000 1.079 57 I CA -0.286 60.913 61.300 -0.167 0.000 1.398 57 I CB 0.391 38.326 38.000 -0.109 0.000 1.403 57 I HN 0.437 nan 8.210 nan 0.000 0.530 58 L N 5.285 126.300 121.223 -0.346 0.000 2.770 58 L HA 0.136 4.479 4.340 0.004 0.000 0.229 58 L C 1.409 178.147 176.870 -0.220 0.000 1.173 58 L CA 0.201 54.850 54.840 -0.319 0.000 0.871 58 L CB 0.461 42.179 42.059 -0.570 0.000 1.682 58 L HN 0.693 nan 8.230 nan 0.000 0.523 59 Q N -0.050 119.665 119.800 -0.141 0.000 2.084 59 Q HA -0.172 4.171 4.340 0.004 0.000 0.202 59 Q C 1.021 177.014 176.000 -0.011 0.000 0.978 59 Q CA 2.062 57.838 55.803 -0.045 0.000 0.844 59 Q CB -0.057 28.684 28.738 0.006 0.000 0.898 59 Q HN 0.578 nan 8.270 nan 0.000 0.426 60 D N -1.140 119.275 120.400 0.026 0.000 2.363 60 D HA 0.081 4.724 4.640 0.004 0.000 0.220 60 D C 0.680 177.080 176.300 0.166 0.000 0.994 60 D CA 1.075 55.178 54.000 0.172 0.000 0.890 60 D CB 0.437 41.486 40.800 0.415 0.000 0.906 60 D HN 0.558 nan 8.370 nan 0.000 0.530 61 G N 1.167 109.989 108.800 0.037 0.000 2.148 61 G HA2 -0.207 3.756 3.960 0.004 0.000 0.203 61 G HA3 -0.207 3.756 3.960 0.004 0.000 0.203 61 G C 0.110 175.036 174.900 0.044 0.000 0.993 61 G CA 0.010 45.126 45.100 0.026 0.000 0.661 61 G HN 0.375 nan 8.290 nan 0.000 0.518 62 F N 0.277 120.159 119.950 -0.113 0.000 2.522 62 F HA 0.887 5.416 4.527 0.004 0.000 0.324 62 F C 0.422 175.999 175.800 -0.371 0.000 1.077 62 F CA -0.994 56.861 58.000 -0.241 0.000 0.944 62 F CB 1.641 40.531 39.000 -0.184 0.000 1.175 62 F HN 0.314 nan 8.300 nan 0.000 0.468 63 G N 1.458 109.972 108.800 -0.478 0.000 2.600 63 G HA2 0.715 4.677 3.960 0.004 0.000 0.303 63 G HA3 0.715 4.677 3.960 0.004 0.000 0.303 63 G C -2.196 172.337 174.900 -0.612 0.000 1.253 63 G CA -0.879 43.914 45.100 -0.512 0.000 0.974 63 G HN 0.546 nan 8.290 nan 0.000 0.483 64 F N -1.133 118.821 119.950 0.006 0.000 2.577 64 F HA 0.531 5.060 4.527 0.003 0.000 0.318 64 F C 0.012 175.839 175.800 0.045 0.000 1.065 64 F CA -0.883 57.168 58.000 0.085 0.000 0.929 64 F CB 2.257 41.339 39.000 0.136 0.000 1.237 64 F HN 0.098 nan 8.300 nan 0.000 0.468 65 L N 4.017 125.411 121.223 0.285 0.000 2.255 65 L HA 0.478 4.821 4.340 0.004 0.000 0.289 65 L C -0.141 176.827 176.870 0.164 0.000 1.046 65 L CA -0.706 54.235 54.840 0.168 0.000 0.816 65 L CB 0.491 42.623 42.059 0.122 0.000 1.197 65 L HN 0.416 nan 8.230 nan 0.000 0.427 66 R N 1.835 122.442 120.500 0.178 0.000 2.349 66 R HA 0.278 4.620 4.340 0.004 0.000 0.299 66 R C -0.012 176.438 176.300 0.249 0.000 1.027 66 R CA -0.457 55.773 56.100 0.217 0.000 0.958 66 R CB 1.749 32.227 30.300 0.296 0.000 1.047 66 R HN 0.630 nan 8.270 nan 0.000 0.468 67 S N 0.701 116.460 115.700 0.098 0.000 2.505 67 S HA 0.190 4.662 4.470 0.004 0.000 0.276 67 S C 1.139 175.619 174.600 -0.201 0.000 1.274 67 S CA -0.283 57.910 58.200 -0.011 0.000 1.053 67 S CB 1.543 64.716 63.200 -0.046 0.000 0.919 67 S HN 0.651 nan 8.310 nan 0.000 0.490 68 A N 2.382 125.064 122.820 -0.230 0.000 2.119 68 A HA -0.034 4.288 4.320 0.004 0.000 0.217 68 A C 1.762 179.144 177.584 -0.336 0.000 1.153 68 A CA 0.935 52.680 52.037 -0.486 0.000 0.692 68 A CB -0.465 18.432 19.000 -0.172 0.000 0.799 68 A HN 0.961 nan 8.150 nan 0.000 0.458 69 D N -1.037 119.245 120.400 -0.197 0.000 2.349 69 D HA 0.025 4.667 4.640 0.004 0.000 0.215 69 D C 0.568 176.787 176.300 -0.136 0.000 1.016 69 D CA 0.830 54.749 54.000 -0.135 0.000 0.870 69 D CB -0.044 40.707 40.800 -0.083 0.000 0.917 69 D HN 0.269 nan 8.370 nan 0.000 0.524 70 S N -0.213 115.382 115.700 -0.174 0.000 2.754 70 S HA 0.142 4.614 4.470 0.004 0.000 0.247 70 S C 0.159 174.663 174.600 -0.161 0.000 1.031 70 S CA -0.467 57.652 58.200 -0.135 0.000 1.014 70 S CB 0.574 63.715 63.200 -0.099 0.000 0.918 70 S HN 0.098 nan 8.310 nan 0.000 0.519 71 S N 1.681 117.225 115.700 -0.259 0.000 3.549 71 S HA -0.237 4.235 4.470 0.004 0.000 0.366 71 S C -0.311 174.207 174.600 -0.136 0.000 1.012 71 S CA 0.538 58.584 58.200 -0.256 0.000 1.141 71 S CB -1.660 61.491 63.200 -0.082 0.000 0.910 71 S HN 0.689 nan 8.310 nan 0.000 0.471 72 Y N -3.972 116.328 120.300 -0.001 0.000 3.389 72 Y HA -0.214 4.338 4.550 0.004 0.000 0.213 72 Y C 0.434 176.323 175.900 -0.019 0.000 1.272 72 Y CA 0.405 58.504 58.100 -0.002 0.000 1.444 72 Y CB -1.940 36.530 38.460 0.018 0.000 1.445 72 Y HN 0.536 nan 8.280 nan 0.000 0.583 73 L N 0.455 121.699 121.223 0.034 0.000 2.418 73 L HA 0.761 5.103 4.340 0.004 0.000 0.265 73 L C 0.971 177.820 176.870 -0.035 0.000 1.143 73 L CA 0.100 54.935 54.840 -0.008 0.000 0.809 73 L CB 0.749 42.780 42.059 -0.047 0.000 1.124 73 L HN 0.271 nan 8.230 nan 0.000 0.456 74 A N 2.216 124.997 122.820 -0.065 0.000 2.262 74 A HA 0.731 5.054 4.320 0.004 0.000 0.275 74 A C 0.453 177.922 177.584 -0.191 0.000 1.402 74 A CA 0.357 52.313 52.037 -0.135 0.000 0.817 74 A CB -0.775 18.151 19.000 -0.123 0.000 1.271 74 A HN 1.678 nan 8.150 nan 0.000 0.520 75 G N -3.474 105.152 108.800 -0.291 0.000 2.347 75 G HA2 0.266 4.228 3.960 0.004 0.000 0.477 75 G HA3 0.266 4.228 3.960 0.004 0.000 0.477 75 G C -2.448 172.099 174.900 -0.588 0.000 1.349 75 G CA 0.002 44.907 45.100 -0.325 0.000 1.000 75 G HN 0.575 nan 8.290 nan 0.000 0.605 76 P HA 0.106 nan 4.420 nan 0.000 0.227 76 P C 0.589 177.441 177.300 -0.747 0.000 1.161 76 P CA 1.547 64.152 63.100 -0.825 0.000 0.788 76 P CB 0.052 31.315 31.700 -0.728 0.000 0.822 77 D N -0.263 119.919 120.400 -0.362 0.000 2.690 77 D HA 0.063 4.705 4.640 0.004 0.000 0.236 77 D C -0.496 175.767 176.300 -0.062 0.000 1.218 77 D CA -0.291 53.693 54.000 -0.027 0.000 0.829 77 D CB -0.651 40.195 40.800 0.077 0.000 1.009 77 D HN 0.018 nan 8.370 nan 0.000 0.482 78 D N 0.660 120.926 120.400 -0.223 0.000 2.198 78 D HA 0.242 4.884 4.640 0.004 0.000 0.245 78 D C 0.433 176.859 176.300 0.210 0.000 1.079 78 D CA -0.610 53.342 54.000 -0.080 0.000 0.854 78 D CB 1.836 42.467 40.800 -0.283 0.000 1.148 78 D HN 0.092 nan 8.370 nan 0.000 0.456 79 I N 2.914 123.651 120.570 0.279 0.000 2.494 79 I HA -0.046 4.127 4.170 0.004 0.000 0.289 79 I C 0.326 176.758 176.117 0.525 0.000 1.106 79 I CA -0.208 61.317 61.300 0.375 0.000 1.369 79 I CB -0.342 37.800 38.000 0.236 0.000 1.410 79 I HN 0.245 nan 8.210 nan 0.000 0.523 80 Y N 7.182 127.796 120.300 0.523 0.000 2.411 80 Y HA 0.430 4.982 4.550 0.004 0.000 0.333 80 Y C -0.316 175.726 175.900 0.238 0.000 1.186 80 Y CA -0.206 58.192 58.100 0.497 0.000 1.381 80 Y CB 0.698 39.437 38.460 0.465 0.000 1.273 80 Y HN 0.292 nan 8.280 nan 0.000 0.546 81 V N 6.757 126.240 119.914 -0.718 0.000 2.443 81 V HA 0.259 4.381 4.120 0.004 0.000 0.293 81 V C -0.545 174.991 176.094 -0.929 0.000 1.021 81 V CA -0.763 61.190 62.300 -0.580 0.000 0.848 81 V CB 1.440 33.108 31.823 -0.257 0.000 0.998 81 V HN 0.929 nan 8.190 nan 0.000 0.424 82 S N 5.162 120.537 115.700 -0.542 0.000 2.576 82 S HA 0.323 4.795 4.470 0.004 0.000 0.276 82 S C -1.754 172.803 174.600 -0.073 0.000 1.339 82 S CA -0.981 57.106 58.200 -0.188 0.000 1.039 82 S CB 1.184 64.453 63.200 0.115 0.000 0.902 82 S HN 0.520 nan 8.310 nan 0.000 0.516 83 P HA -0.146 nan 4.420 nan 0.000 0.217 83 P C 1.691 179.004 177.300 0.021 0.000 1.148 83 P CA 1.621 64.738 63.100 0.028 0.000 0.828 83 P CB -0.229 31.511 31.700 0.066 0.000 0.783 84 S N -1.099 114.618 115.700 0.027 0.000 2.419 84 S HA -0.200 4.272 4.470 0.004 0.000 0.233 84 S C 1.938 176.555 174.600 0.029 0.000 1.016 84 S CA 0.922 59.136 58.200 0.024 0.000 0.974 84 S CB -1.067 62.151 63.200 0.029 0.000 0.786 84 S HN 0.260 nan 8.310 nan 0.000 0.492 85 Q N 0.639 120.464 119.800 0.041 0.000 2.137 85 Q HA 0.144 4.486 4.340 0.004 0.000 0.198 85 Q C 2.211 178.275 176.000 0.107 0.000 0.960 85 Q CA 1.235 57.093 55.803 0.092 0.000 0.847 85 Q CB -0.374 28.414 28.738 0.082 0.000 0.915 85 Q HN 0.586 nan 8.270 nan 0.000 0.448 86 I N 0.652 121.252 120.570 0.049 0.000 2.127 86 I HA -0.308 3.864 4.170 0.004 0.000 0.241 86 I C 2.271 178.417 176.117 0.048 0.000 1.075 86 I CA 1.365 62.692 61.300 0.045 0.000 1.334 86 I CB -0.210 37.794 38.000 0.006 0.000 1.040 86 I HN 0.112 nan 8.210 nan 0.000 0.405 87 R N 0.093 120.607 120.500 0.023 0.000 2.152 87 R HA -0.191 4.151 4.340 0.004 0.000 0.232 87 R C 2.318 178.604 176.300 -0.024 0.000 1.117 87 R CA 1.132 57.234 56.100 0.003 0.000 0.981 87 R CB -0.325 29.973 30.300 -0.003 0.000 0.870 87 R HN 0.248 nan 8.270 nan 0.000 0.451 88 R N 0.477 120.955 120.500 -0.037 0.000 2.064 88 R HA -0.066 4.276 4.340 0.004 0.000 0.228 88 R C 1.110 177.249 176.300 -0.269 0.000 1.144 88 R CA 1.696 57.688 56.100 -0.179 0.000 0.932 88 R CB -0.402 29.772 30.300 -0.210 0.000 0.833 88 R HN 0.114 nan 8.270 nan 0.000 0.429 89 F N 0.875 120.828 119.950 0.004 0.000 2.765 89 F HA 0.303 4.832 4.527 0.004 0.000 0.302 89 F C 0.064 175.868 175.800 0.007 0.000 1.111 89 F CA -0.001 58.003 58.000 0.007 0.000 1.359 89 F CB -0.387 38.617 39.000 0.007 0.000 1.097 89 F HN 0.213 nan 8.300 nan 0.000 0.577 90 N N 2.114 120.890 118.700 0.125 0.000 2.556 90 N HA -0.203 4.539 4.740 0.004 0.000 0.288 90 N C -1.096 174.468 175.510 0.090 0.000 1.226 90 N CA -0.119 52.980 53.050 0.082 0.000 0.719 90 N CB -0.624 37.895 38.487 0.053 0.000 0.923 90 N HN 0.220 nan 8.380 nan 0.000 0.544 91 L N 2.286 123.555 121.223 0.076 0.000 2.330 91 L HA 0.617 4.959 4.340 0.004 0.000 0.271 91 L C 0.676 177.565 176.870 0.032 0.000 1.013 91 L CA -0.762 54.111 54.840 0.054 0.000 0.816 91 L CB 1.832 43.917 42.059 0.042 0.000 1.287 91 L HN 0.267 nan 8.230 nan 0.000 0.435 92 R N -0.643 119.873 120.500 0.028 0.000 2.919 92 R HA 0.512 4.854 4.340 0.004 0.000 0.260 92 R C -0.702 175.602 176.300 0.006 0.000 1.067 92 R CA -0.905 55.211 56.100 0.026 0.000 1.003 92 R CB 1.701 32.032 30.300 0.052 0.000 1.192 92 R HN 0.674 nan 8.270 nan 0.000 0.488 93 T N -1.271 113.287 114.554 0.006 0.000 2.853 93 T HA 0.352 4.704 4.350 0.004 0.000 0.298 93 T C 1.055 175.741 174.700 -0.024 0.000 0.978 93 T CA 0.505 62.596 62.100 -0.016 0.000 1.152 93 T CB 0.903 69.766 68.868 -0.009 0.000 0.914 93 T HN 0.860 nan 8.240 nan 0.000 0.539 94 G N 2.371 111.137 108.800 -0.057 0.000 2.192 94 G HA2 -0.165 3.797 3.960 0.004 0.000 0.193 94 G HA3 -0.165 3.797 3.960 0.004 0.000 0.193 94 G C -0.274 174.597 174.900 -0.049 0.000 0.999 94 G CA -0.281 44.777 45.100 -0.070 0.000 0.659 94 G HN 0.792 nan 8.290 nan 0.000 0.503 95 D N 1.975 122.352 120.400 -0.038 0.000 2.348 95 D HA 0.435 5.077 4.640 0.004 0.000 0.253 95 D C 0.473 176.733 176.300 -0.068 0.000 1.161 95 D CA 0.625 54.600 54.000 -0.041 0.000 0.876 95 D CB 1.136 41.920 40.800 -0.027 0.000 1.160 95 D HN 0.129 nan 8.370 nan 0.000 0.459 96 T N 3.071 117.559 114.554 -0.111 0.000 2.780 96 T HA 0.447 4.800 4.350 0.004 0.000 0.294 96 T C 0.608 175.190 174.700 -0.197 0.000 0.949 96 T CA -0.296 61.709 62.100 -0.159 0.000 1.074 96 T CB 0.523 69.229 68.868 -0.270 0.000 0.910 96 T HN 0.188 nan 8.240 nan 0.000 0.501 97 I N 2.555 123.037 120.570 -0.146 0.000 2.468 97 I HA 0.276 4.448 4.170 0.004 0.000 0.285 97 I C -0.102 175.945 176.117 -0.116 0.000 1.039 97 I CA -0.615 60.601 61.300 -0.141 0.000 1.074 97 I CB 1.919 39.858 38.000 -0.102 0.000 1.228 97 I HN 0.520 nan 8.210 nan 0.000 0.436 98 S N 3.815 119.434 115.700 -0.136 0.000 2.462 98 S HA 0.904 5.376 4.470 0.004 0.000 0.294 98 S C 0.168 174.744 174.600 -0.040 0.000 1.144 98 S CA -0.620 57.532 58.200 -0.079 0.000 1.088 98 S CB 1.846 64.984 63.200 -0.104 0.000 1.009 98 S HN 0.916 nan 8.310 nan 0.000 0.484 99 G N 1.971 110.790 108.800 0.032 0.000 2.489 99 G HA2 0.468 4.430 3.960 0.004 0.000 0.305 99 G HA3 0.468 4.430 3.960 0.004 0.000 0.305 99 G C -1.909 173.052 174.900 0.101 0.000 1.311 99 G CA -0.840 44.292 45.100 0.052 0.000 0.813 99 G HN 0.400 nan 8.290 nan 0.000 0.480 100 K N 0.095 120.533 120.400 0.063 0.000 2.098 100 K HA 0.631 4.954 4.320 0.004 0.000 0.261 100 K C 0.206 176.853 176.600 0.079 0.000 0.987 100 K CA -0.360 55.944 56.287 0.029 0.000 0.916 100 K CB 1.649 34.140 32.500 -0.015 0.000 1.039 100 K HN 0.651 nan 8.250 nan 0.000 0.455 101 I N -1.627 119.005 120.570 0.102 0.000 3.206 101 I HA 0.664 4.836 4.170 0.004 0.000 0.313 101 I C -0.685 175.603 176.117 0.285 0.000 1.103 101 I CA -1.447 59.998 61.300 0.241 0.000 0.985 101 I CB 2.205 40.401 38.000 0.326 0.000 1.240 101 I HN 0.538 nan 8.210 nan 0.000 0.464 102 R N 0.396 121.099 120.500 0.339 0.000 2.561 102 R HA 0.606 4.949 4.340 0.004 0.000 0.266 102 R C -3.294 172.790 176.300 -0.360 0.000 1.091 102 R CA -1.697 54.456 56.100 0.087 0.000 0.927 102 R CB 1.109 31.432 30.300 0.037 0.000 1.240 102 R HN 0.260 nan 8.270 nan 0.000 0.449 103 P HA 0.078 nan 4.420 nan 0.000 0.269 103 P C -2.313 174.730 177.300 -0.429 0.000 1.217 103 P CA -0.857 61.670 63.100 -0.956 0.000 0.783 103 P CB 0.017 31.392 31.700 -0.542 0.000 0.898 104 P HA 0.103 nan 4.420 nan 0.000 0.271 104 P C -0.657 176.572 177.300 -0.119 0.000 1.220 104 P CA 0.064 63.072 63.100 -0.153 0.000 0.768 104 P CB 0.458 32.114 31.700 -0.074 0.000 0.848 105 K N 3.652 123.993 120.400 -0.099 0.000 2.111 105 K HA 0.051 4.373 4.320 0.004 0.000 0.249 105 K C 0.606 177.167 176.600 -0.066 0.000 1.157 105 K CA -0.005 56.237 56.287 -0.075 0.000 1.048 105 K CB -0.105 32.357 32.500 -0.063 0.000 1.498 105 K HN 0.472 nan 8.250 nan 0.000 0.344 106 E N -0.404 119.762 120.200 -0.056 0.000 4.724 106 E HA -0.276 4.076 4.350 0.004 0.000 0.169 106 E C 1.027 177.596 176.600 -0.052 0.000 1.223 106 E CA 1.621 57.994 56.400 -0.045 0.000 2.386 106 E CB -1.014 28.661 29.700 -0.041 0.000 1.790 106 E HN 0.704 nan 8.360 nan 0.000 0.449 107 G N 0.438 109.194 108.800 -0.073 0.000 3.443 107 G HA2 0.189 4.151 3.960 0.004 0.000 0.252 107 G HA3 0.189 4.151 3.960 0.004 0.000 0.252 107 G C -0.320 174.496 174.900 -0.140 0.000 1.015 107 G CA -0.312 44.734 45.100 -0.091 0.000 0.891 107 G HN 0.027 nan 8.290 nan 0.000 0.510 108 E N 1.628 121.735 120.200 -0.155 0.000 2.044 108 E HA 0.226 4.578 4.350 0.004 0.000 0.282 108 E C -0.083 176.347 176.600 -0.283 0.000 1.031 108 E CA -0.457 55.800 56.400 -0.238 0.000 0.824 108 E CB 1.092 30.664 29.700 -0.212 0.000 1.076 108 E HN 0.136 nan 8.360 nan 0.000 0.395 109 R N 3.572 123.816 120.500 -0.426 0.000 2.483 109 R HA -0.004 4.338 4.340 0.004 0.000 0.329 109 R C -0.774 175.111 176.300 -0.693 0.000 0.961 109 R CA 0.399 56.106 56.100 -0.655 0.000 1.041 109 R CB -0.425 29.375 30.300 -0.833 0.000 0.930 109 R HN 0.462 nan 8.270 nan 0.000 0.413 110 Y N -0.597 119.738 120.300 0.059 0.000 2.503 110 Y HA -0.285 4.267 4.550 0.003 0.000 0.021 110 Y C -0.025 176.040 175.900 0.274 0.000 1.699 110 Y CA -0.913 57.320 58.100 0.221 0.000 1.421 110 Y CB -1.287 37.300 38.460 0.212 0.000 2.066 110 Y HN 0.463 nan 8.280 nan 0.000 0.253 111 F N 1.733 121.979 119.950 0.493 0.000 2.546 111 F HA 0.352 4.882 4.527 0.004 0.000 0.388 111 F C 1.050 177.043 175.800 0.322 0.000 1.051 111 F CA 0.782 58.976 58.000 0.323 0.000 1.130 111 F CB -0.076 39.084 39.000 0.266 0.000 1.044 111 F HN 0.655 nan 8.300 nan 0.000 0.553 112 A N 4.987 128.016 122.820 0.348 0.000 2.279 112 A HA 0.576 4.898 4.320 0.004 0.000 0.303 112 A C -0.850 176.913 177.584 0.298 0.000 1.108 112 A CA -0.745 51.517 52.037 0.374 0.000 0.830 112 A CB 0.741 19.919 19.000 0.298 0.000 1.106 112 A HN 0.661 nan 8.150 nan 0.000 0.493 113 L N 0.910 122.286 121.223 0.255 0.000 2.395 113 L HA 0.412 4.754 4.340 0.004 0.000 0.269 113 L C 0.466 177.418 176.870 0.136 0.000 1.133 113 L CA 0.318 55.260 54.840 0.170 0.000 0.812 113 L CB 0.670 42.798 42.059 0.116 0.000 1.125 113 L HN 0.804 nan 8.230 nan 0.000 0.452 114 L N 1.952 123.240 121.223 0.108 0.000 3.013 114 L HA 0.342 4.684 4.340 0.004 0.000 0.181 114 L C 0.158 177.081 176.870 0.089 0.000 1.369 114 L CA -0.368 54.525 54.840 0.089 0.000 1.743 114 L CB 0.087 42.187 42.059 0.068 0.000 1.790 114 L HN 0.447 nan 8.230 nan 0.000 0.899 115 K N 0.758 121.200 120.400 0.070 0.000 2.265 115 K HA 0.346 4.668 4.320 0.004 0.000 0.267 115 K C -1.081 175.523 176.600 0.007 0.000 0.994 115 K CA -0.536 55.796 56.287 0.075 0.000 0.860 115 K CB 2.039 34.584 32.500 0.075 0.000 1.099 115 K HN -0.041 nan 8.250 nan 0.000 0.448 116 V N 4.349 124.211 119.914 -0.088 0.000 2.425 116 V HA -0.058 4.065 4.120 0.004 0.000 0.276 116 V C 0.749 176.684 176.094 -0.265 0.000 1.017 116 V CA 0.137 62.250 62.300 -0.313 0.000 1.062 116 V CB 0.101 31.416 31.823 -0.847 0.000 0.997 116 V HN 0.750 nan 8.190 nan 0.000 0.476 117 N N 3.076 121.690 118.700 -0.144 0.000 2.356 117 N HA 0.109 4.852 4.740 0.004 0.000 0.178 117 N C 0.384 175.830 175.510 -0.106 0.000 1.075 117 N CA 0.256 53.260 53.050 -0.076 0.000 0.889 117 N CB 0.697 39.192 38.487 0.013 0.000 0.999 117 N HN 0.631 nan 8.380 nan 0.000 0.464 118 E N 0.252 120.355 120.200 -0.162 0.000 2.343 118 E HA 0.379 4.731 4.350 0.004 0.000 0.278 118 E C -1.261 175.213 176.600 -0.209 0.000 0.910 118 E CA -0.490 55.809 56.400 -0.169 0.000 0.757 118 E CB 3.292 32.887 29.700 -0.176 0.000 1.218 118 E HN -0.320 nan 8.360 nan 0.000 0.435 119 V N 3.772 123.578 119.914 -0.180 0.000 2.462 119 V HA 0.209 4.331 4.120 0.004 0.000 0.288 119 V C -0.295 175.688 176.094 -0.185 0.000 1.020 119 V CA -0.992 61.213 62.300 -0.159 0.000 0.857 119 V CB 1.252 33.027 31.823 -0.080 0.000 1.013 119 V HN 0.708 nan 8.190 nan 0.000 0.431 120 N N 4.957 123.477 118.700 -0.300 0.000 2.714 120 N HA -0.240 4.502 4.740 0.004 0.000 0.253 120 N C 0.059 175.368 175.510 -0.336 0.000 1.024 120 N CA 0.976 53.782 53.050 -0.405 0.000 0.726 120 N CB -1.048 37.159 38.487 -0.467 0.000 0.908 120 N HN 0.862 nan 8.380 nan 0.000 0.542 121 F N -2.424 117.407 119.950 -0.199 0.000 3.091 121 F HA -0.271 4.258 4.527 0.004 0.000 0.288 121 F C 0.730 176.465 175.800 -0.108 0.000 0.907 121 F CA 1.432 59.347 58.000 -0.142 0.000 1.028 121 F CB -1.150 37.769 39.000 -0.135 0.000 1.022 121 F HN 0.448 nan 8.300 nan 0.000 0.665 122 D N -0.617 119.788 120.400 0.008 0.000 2.653 122 D HA 0.140 4.782 4.640 0.004 0.000 0.258 122 D C -0.882 175.434 176.300 0.026 0.000 1.252 122 D CA -0.811 53.220 54.000 0.052 0.000 0.777 122 D CB 1.740 42.614 40.800 0.124 0.000 1.339 122 D HN 0.038 nan 8.370 nan 0.000 0.422 123 K N 1.695 122.123 120.400 0.047 0.000 2.530 123 K HA 0.003 4.326 4.320 0.004 0.000 0.280 123 K C -1.686 174.943 176.600 0.049 0.000 1.004 123 K CA -0.611 55.702 56.287 0.043 0.000 1.071 123 K CB 0.686 33.222 32.500 0.061 0.000 0.876 123 K HN 0.128 nan 8.250 nan 0.000 0.487 124 P HA -0.132 nan 4.420 nan 0.000 0.226 124 P C -0.484 176.936 177.300 0.201 0.000 1.146 124 P CA 1.082 64.174 63.100 -0.014 0.000 0.773 124 P CB 0.198 31.756 31.700 -0.238 0.000 0.772 125 E N 0.262 120.579 120.200 0.195 0.000 2.545 125 E HA 0.145 4.498 4.350 0.004 0.000 0.271 125 E C -0.125 176.553 176.600 0.130 0.000 1.508 125 E CA 0.181 56.696 56.400 0.190 0.000 1.774 125 E CB -0.796 28.986 29.700 0.137 0.000 1.460 125 E HN 0.362 nan 8.360 nan 0.000 0.449 130 K N 1.895 122.266 120.400 -0.048 0.000 2.412 130 K HA 0.256 4.578 4.320 0.004 0.000 0.284 130 K C 1.066 177.649 176.600 -0.029 0.000 1.046 130 K CA -0.232 56.042 56.287 -0.022 0.000 0.999 130 K CB 0.349 32.837 32.500 -0.019 0.000 0.941 130 K HN 0.504 nan 8.250 nan 0.000 0.474 131 I N 0.469 121.042 120.570 0.005 0.000 2.872 131 I HA -0.108 4.064 4.170 0.004 0.000 0.291 131 I C 1.333 177.391 176.117 -0.099 0.000 1.216 131 I CA -0.295 60.989 61.300 -0.027 0.000 1.424 131 I CB 0.346 38.429 38.000 0.139 0.000 1.351 131 I HN 0.641 nan 8.210 nan 0.000 0.592 132 L N 4.088 125.152 121.223 -0.264 0.000 2.189 132 L HA -0.213 4.130 4.340 0.004 0.000 0.214 132 L C 1.950 178.702 176.870 -0.196 0.000 1.097 132 L CA 1.642 56.323 54.840 -0.265 0.000 0.764 132 L CB -0.310 41.535 42.059 -0.357 0.000 0.900 132 L HN 0.649 nan 8.230 nan 0.000 0.436 133 F N 0.821 120.759 119.950 -0.020 0.000 2.481 133 F HA -0.193 4.337 4.527 0.004 0.000 0.297 133 F C 1.938 177.728 175.800 -0.017 0.000 1.095 133 F CA 1.357 59.346 58.000 -0.018 0.000 1.465 133 F CB -0.481 38.511 39.000 -0.013 0.000 1.098 133 F HN 0.457 nan 8.300 nan 0.000 0.585 134 E N -1.773 118.496 120.200 0.115 0.000 2.862 134 E HA 0.127 4.479 4.350 0.004 0.000 0.204 134 E C -0.547 176.067 176.600 0.022 0.000 0.966 134 E CA -0.346 56.095 56.400 0.068 0.000 1.257 134 E CB -0.341 29.400 29.700 0.069 0.000 1.053 134 E HN 0.078 nan 8.360 nan 0.000 0.487 135 N N 1.805 120.505 118.700 0.000 0.000 2.514 135 N HA 0.263 5.006 4.740 0.004 0.000 0.277 135 N C -0.016 175.487 175.510 -0.012 0.000 1.126 135 N CA -0.217 52.823 53.050 -0.016 0.000 0.978 135 N CB 1.244 39.709 38.487 -0.037 0.000 1.106 135 N HN 0.197 nan 8.380 nan 0.000 0.461 136 L N 0.906 122.121 121.223 -0.013 0.000 2.467 136 L HA 0.177 4.519 4.340 0.004 0.000 0.270 136 L C 0.795 177.654 176.870 -0.019 0.000 1.205 136 L CA 0.044 54.876 54.840 -0.013 0.000 0.828 136 L CB 0.196 42.247 42.059 -0.014 0.000 1.101 136 L HN 0.603 nan 8.230 nan 0.000 0.479 137 T N -0.527 114.016 114.554 -0.019 0.000 3.241 137 T HA 0.434 4.786 4.350 0.004 0.000 0.387 137 T C -2.021 172.663 174.700 -0.027 0.000 1.451 137 T CA -1.431 60.656 62.100 -0.022 0.000 1.363 137 T CB 0.470 69.326 68.868 -0.020 0.000 1.074 137 T HN 0.329 nan 8.240 nan 0.000 0.598 138 P HA 0.385 nan 4.420 nan 0.000 0.274 138 P C 0.063 177.331 177.300 -0.053 0.000 1.256 138 P CA -0.791 62.285 63.100 -0.041 0.000 0.795 138 P CB 1.009 32.685 31.700 -0.039 0.000 1.038 139 L N 1.183 122.353 121.223 -0.087 0.000 2.483 139 L HA -0.011 4.331 4.340 0.004 0.000 0.276 139 L C 2.242 179.014 176.870 -0.163 0.000 1.213 139 L CA -0.093 54.651 54.840 -0.161 0.000 0.843 139 L CB -0.241 41.679 42.059 -0.232 0.000 1.107 139 L HN 0.604 nan 8.230 nan 0.000 0.487 140 H N 0.956 120.003 119.070 -0.038 0.000 2.518 140 H HA -0.056 4.503 4.556 0.004 0.000 0.289 140 H C 1.638 176.946 175.328 -0.034 0.000 1.051 140 H CA 0.918 56.942 56.048 -0.040 0.000 1.280 140 H CB -0.219 29.517 29.762 -0.044 0.000 1.380 140 H HN 0.650 nan 8.280 nan 0.000 0.566 141 A N 1.906 124.585 122.820 -0.235 0.000 2.067 141 A HA -0.231 4.092 4.320 0.004 0.000 0.219 141 A C 2.279 179.854 177.584 -0.014 0.000 1.158 141 A CA 1.011 53.008 52.037 -0.066 0.000 0.661 141 A CB -0.643 18.243 19.000 -0.190 0.000 0.801 141 A HN 0.771 nan 8.150 nan 0.000 0.452 142 N N 0.312 118.992 118.700 -0.034 0.000 2.091 142 N HA -0.136 4.607 4.740 0.004 0.000 0.193 142 N C 0.664 176.169 175.510 -0.008 0.000 1.021 142 N CA 1.775 54.811 53.050 -0.024 0.000 0.862 142 N CB -0.424 38.046 38.487 -0.028 0.000 1.018 142 N HN 0.321 nan 8.380 nan 0.000 0.429 143 S N -0.495 115.205 115.700 0.001 0.000 2.502 143 S HA 0.488 4.960 4.470 0.004 0.000 0.304 143 S C -0.730 173.869 174.600 -0.003 0.000 1.097 143 S CA -0.890 57.308 58.200 -0.004 0.000 1.045 143 S CB 1.552 64.743 63.200 -0.015 0.000 1.019 143 S HN 0.441 nan 8.310 nan 0.000 0.481 144 R N 3.668 124.168 120.500 0.000 0.000 2.457 144 R HA 0.582 4.925 4.340 0.004 0.000 0.284 144 R C -1.315 174.959 176.300 -0.043 0.000 1.024 144 R CA -0.249 55.853 56.100 0.003 0.000 1.025 144 R CB 0.392 30.710 30.300 0.031 0.000 1.063 144 R HN 0.673 nan 8.270 nan 0.000 0.493 145 L N 5.131 126.315 121.223 -0.064 0.000 2.324 145 L HA 0.525 4.867 4.340 0.004 0.000 0.274 145 L C 0.102 177.024 176.870 0.087 0.000 1.012 145 L CA -0.555 54.194 54.840 -0.151 0.000 0.859 145 L CB 1.355 43.240 42.059 -0.291 0.000 1.224 145 L HN 0.551 nan 8.230 nan 0.000 0.429 146 R N 3.248 123.882 120.500 0.224 0.000 2.490 146 R HA 0.663 5.005 4.340 0.004 0.000 0.278 146 R C -0.250 176.184 176.300 0.224 0.000 1.069 146 R CA -0.103 56.112 56.100 0.193 0.000 1.080 146 R CB 1.228 31.618 30.300 0.150 0.000 1.030 146 R HN 0.492 nan 8.270 nan 0.000 0.491 153 S N -1.900 113.771 115.700 -0.047 0.000 4.355 153 S HA 0.541 5.013 4.470 0.004 0.000 0.201 153 S C 1.777 176.364 174.600 -0.021 0.000 1.044 153 S CA 1.172 59.354 58.200 -0.030 0.000 1.777 153 S CB 0.344 63.526 63.200 -0.030 0.000 0.797 153 S HN 1.377 nan 8.310 nan 0.000 0.774 154 T N -1.045 113.499 114.554 -0.017 0.000 3.065 154 T HA 0.247 4.600 4.350 0.004 0.000 0.252 154 T C 1.443 176.139 174.700 -0.008 0.000 1.099 154 T CA 0.730 62.827 62.100 -0.006 0.000 1.063 154 T CB -0.361 68.507 68.868 -0.000 0.000 0.948 154 T HN 0.580 nan 8.240 nan 0.000 0.506 155 E N 1.299 121.485 120.200 -0.023 0.000 2.204 155 E HA -0.214 4.139 4.350 0.004 0.000 0.195 155 E C 1.652 178.238 176.600 -0.023 0.000 0.990 155 E CA 0.981 57.363 56.400 -0.030 0.000 0.821 155 E CB -0.164 29.508 29.700 -0.047 0.000 0.750 155 E HN 0.353 nan 8.360 nan 0.000 0.477 156 D N 0.224 120.609 120.400 -0.025 0.000 2.264 156 D HA -0.094 4.549 4.640 0.004 0.000 0.208 156 D C 2.009 178.315 176.300 0.010 0.000 0.966 156 D CA 0.343 54.333 54.000 -0.017 0.000 0.864 156 D CB -0.050 40.734 40.800 -0.025 0.000 0.933 156 D HN 0.231 nan 8.370 nan 0.000 0.499 157 L N -0.066 121.167 121.223 0.017 0.000 2.021 157 L HA -0.254 4.089 4.340 0.004 0.000 0.215 157 L C 2.480 179.383 176.870 0.055 0.000 1.074 157 L CA 1.556 56.417 54.840 0.036 0.000 0.760 157 L CB -0.741 41.342 42.059 0.041 0.000 0.889 157 L HN 0.074 nan 8.230 nan 0.000 0.433 158 T N -0.434 114.153 114.554 0.054 0.000 2.652 158 T HA -0.221 4.131 4.350 0.004 0.000 0.267 158 T C 1.770 176.510 174.700 0.067 0.000 1.039 158 T CA 1.524 63.664 62.100 0.067 0.000 1.153 158 T CB -0.266 68.633 68.868 0.052 0.000 0.863 158 T HN 0.486 nan 8.240 nan 0.000 0.428 159 A N 0.777 123.626 122.820 0.049 0.000 2.216 159 A HA 0.015 4.337 4.320 0.004 0.000 0.214 159 A C 2.275 179.899 177.584 0.067 0.000 1.160 159 A CA 0.930 52.999 52.037 0.053 0.000 0.725 159 A CB -0.283 18.736 19.000 0.032 0.000 0.784 159 A HN 0.402 nan 8.150 nan 0.000 0.472 160 R N -1.289 119.252 120.500 0.069 0.000 2.103 160 R HA 0.056 4.399 4.340 0.004 0.000 0.212 160 R C 1.891 178.257 176.300 0.110 0.000 1.107 160 R CA 1.045 57.193 56.100 0.079 0.000 1.025 160 R CB -0.289 30.048 30.300 0.061 0.000 0.929 160 R HN 0.339 nan 8.270 nan 0.000 0.456 161 V N 2.035 122.020 119.914 0.119 0.000 2.469 161 V HA -0.236 3.886 4.120 0.004 0.000 0.251 161 V C 2.259 178.476 176.094 0.204 0.000 1.064 161 V CA 1.413 63.818 62.300 0.175 0.000 1.066 161 V CB -0.508 31.414 31.823 0.165 0.000 0.667 161 V HN 0.202 nan 8.190 nan 0.000 0.461 162 L N 0.414 121.723 121.223 0.143 0.000 1.989 162 L HA -0.205 4.137 4.340 0.004 0.000 0.211 162 L C 2.173 179.111 176.870 0.113 0.000 1.071 162 L CA 2.155 57.066 54.840 0.118 0.000 0.749 162 L CB -0.742 41.373 42.059 0.092 0.000 0.890 162 L HN 0.276 nan 8.230 nan 0.000 0.431 163 D N -0.932 119.536 120.400 0.113 0.000 2.264 163 D HA -0.122 4.521 4.640 0.004 0.000 0.208 163 D C 2.225 178.599 176.300 0.124 0.000 0.966 163 D CA 1.202 55.266 54.000 0.106 0.000 0.864 163 D CB 0.093 40.953 40.800 0.100 0.000 0.933 163 D HN 0.393 nan 8.370 nan 0.000 0.499 164 L N -0.025 121.304 121.223 0.175 0.000 2.168 164 L HA 0.094 4.436 4.340 0.004 0.000 0.203 164 L C 2.464 179.460 176.870 0.210 0.000 1.078 164 L CA 0.597 55.582 54.840 0.242 0.000 0.780 164 L CB -0.212 42.046 42.059 0.332 0.000 0.939 164 L HN -0.095 nan 8.230 nan 0.000 0.451 165 A N -0.047 122.862 122.820 0.149 0.000 1.840 165 A HA -0.054 4.269 4.320 0.004 0.000 0.214 165 A C 1.330 178.856 177.584 -0.097 0.000 1.198 165 A CA 1.456 53.365 52.037 -0.214 0.000 0.608 165 A CB -0.317 18.593 19.000 -0.150 0.000 0.839 165 A HN 0.409 nan 8.150 nan 0.000 0.443 166 S N -0.304 115.398 115.700 0.004 0.000 2.279 166 S HA 0.478 4.950 4.470 0.004 0.000 0.176 166 S C -3.169 171.457 174.600 0.044 0.000 1.554 166 S CA -1.499 56.715 58.200 0.022 0.000 1.242 166 S CB 1.005 64.222 63.200 0.028 0.000 1.163 166 S HN 0.193 nan 8.310 nan 0.000 0.449 167 P HA 0.126 nan 4.420 nan 0.000 0.262 167 P C -0.374 176.951 177.300 0.040 0.000 1.182 167 P CA -0.051 63.083 63.100 0.057 0.000 0.761 167 P CB 0.361 32.100 31.700 0.065 0.000 0.795 168 I N 2.487 123.074 120.570 0.029 0.000 2.428 168 I HA 0.520 4.693 4.170 0.004 0.000 0.296 168 I C 1.214 177.325 176.117 -0.009 0.000 0.985 168 I CA -0.033 61.263 61.300 -0.006 0.000 1.260 168 I CB 1.155 39.153 38.000 -0.004 0.000 1.389 168 I HN 0.430 nan 8.210 nan 0.000 0.484 169 G N 5.399 114.185 108.800 -0.023 0.000 3.105 169 G HA2 0.589 4.552 3.960 0.004 0.000 0.277 169 G HA3 0.589 4.552 3.960 0.004 0.000 0.277 169 G C -0.793 174.086 174.900 -0.035 0.000 1.375 169 G CA -0.881 44.216 45.100 -0.005 0.000 0.962 169 G HN 0.470 nan 8.290 nan 0.000 0.541 170 R N -0.422 120.067 120.500 -0.019 0.000 2.216 170 R HA 0.483 4.825 4.340 0.004 0.000 0.332 170 R C 0.815 177.119 176.300 0.008 0.000 1.056 170 R CA 0.931 57.013 56.100 -0.029 0.000 0.901 170 R CB 1.048 31.325 30.300 -0.038 0.000 1.039 170 R HN 1.218 nan 8.270 nan 0.000 0.456 171 G N 1.648 110.437 108.800 -0.019 0.000 2.148 171 G HA2 -0.214 3.748 3.960 0.004 0.000 0.203 171 G HA3 -0.214 3.748 3.960 0.004 0.000 0.203 171 G C -0.019 174.855 174.900 -0.044 0.000 0.993 171 G CA -0.669 44.427 45.100 -0.007 0.000 0.661 171 G HN 0.471 nan 8.290 nan 0.000 0.518 172 Q N -0.035 119.680 119.800 -0.143 0.000 2.364 172 Q HA 0.273 4.616 4.340 0.004 0.000 0.267 172 Q C 0.454 176.311 176.000 -0.239 0.000 0.999 172 Q CA 0.093 55.696 55.803 -0.334 0.000 0.886 172 Q CB 0.898 29.451 28.738 -0.309 0.000 1.243 172 Q HN 0.415 nan 8.270 nan 0.000 0.415 173 R N 1.300 121.631 120.500 -0.281 0.000 2.471 173 R HA 0.337 4.679 4.340 0.004 0.000 0.292 173 R C -0.274 175.984 176.300 -0.070 0.000 1.192 173 R CA -0.197 55.710 56.100 -0.323 0.000 1.257 173 R CB 0.357 30.352 30.300 -0.508 0.000 1.130 173 R HN 0.656 nan 8.270 nan 0.000 0.558 174 G N 2.041 110.889 108.800 0.080 0.000 2.420 174 G HA2 0.407 4.369 3.960 0.004 0.000 0.284 174 G HA3 0.407 4.369 3.960 0.004 0.000 0.284 174 G C -1.186 173.903 174.900 0.316 0.000 1.177 174 G CA -0.420 44.773 45.100 0.155 0.000 0.841 174 G HN 0.367 nan 8.290 nan 0.000 0.527 175 L N 2.731 124.079 121.223 0.208 0.000 2.442 175 L HA 0.445 4.788 4.340 0.004 0.000 0.261 175 L C -0.335 176.548 176.870 0.023 0.000 1.000 175 L CA -0.478 54.438 54.840 0.127 0.000 0.882 175 L CB 1.228 43.390 42.059 0.172 0.000 1.207 175 L HN 0.463 nan 8.230 nan 0.000 0.443 176 I N 5.222 125.783 120.570 -0.015 0.000 2.329 176 I HA 0.145 4.317 4.170 0.004 0.000 0.295 176 I C -0.133 175.904 176.117 -0.134 0.000 1.109 176 I CA -0.314 60.952 61.300 -0.057 0.000 1.297 176 I CB 0.644 38.628 38.000 -0.026 0.000 1.433 176 I HN 0.194 nan 8.210 nan 0.000 0.509 177 V N 6.689 126.457 119.914 -0.243 0.000 2.455 177 V HA 0.558 4.681 4.120 0.004 0.000 0.273 177 V C 0.536 176.481 176.094 -0.249 0.000 1.045 177 V CA -0.185 61.905 62.300 -0.350 0.000 0.976 177 V CB 0.732 32.163 31.823 -0.654 0.000 0.993 177 V HN 0.820 nan 8.190 nan 0.000 0.475 178 A N 7.458 130.154 122.820 -0.208 0.000 2.459 178 A HA 0.901 5.223 4.320 0.004 0.000 0.296 178 A C -3.036 174.473 177.584 -0.126 0.000 1.039 178 A CA -1.550 50.413 52.037 -0.123 0.000 0.698 178 A CB 2.102 21.055 19.000 -0.079 0.000 1.261 178 A HN 0.600 nan 8.150 nan 0.000 0.405 179 P HA 0.504 nan 4.420 nan 0.000 0.279 179 P C -2.721 174.547 177.300 -0.053 0.000 1.282 179 P CA -1.471 61.585 63.100 -0.073 0.000 0.788 179 P CB -0.367 31.304 31.700 -0.048 0.000 1.139 180 P HA 0.126 nan 4.420 nan 0.000 0.271 180 P C -0.887 176.405 177.300 -0.013 0.000 1.216 180 P CA 0.011 63.090 63.100 -0.034 0.000 0.776 180 P CB -0.052 31.626 31.700 -0.037 0.000 0.881 181 K N 1.403 121.803 120.400 -0.000 0.000 4.868 181 K HA -0.076 4.246 4.320 0.004 0.000 0.314 181 K C 0.187 176.819 176.600 0.054 0.000 0.932 181 K CA 0.610 56.915 56.287 0.030 0.000 0.998 181 K CB -2.053 30.463 32.500 0.027 0.000 1.704 181 K HN 0.601 nan 8.250 nan 0.000 0.426 182 A N 0.325 123.190 122.820 0.075 0.000 2.480 182 A HA 0.548 4.870 4.320 0.004 0.000 0.191 182 A C 1.279 178.973 177.584 0.182 0.000 1.503 182 A CA 0.897 52.993 52.037 0.099 0.000 1.110 182 A CB 0.964 19.989 19.000 0.042 0.000 1.401 182 A HN 1.244 nan 8.150 nan 0.000 0.533 183 G N 0.089 108.976 108.800 0.146 0.000 2.227 183 G HA2 -0.202 3.760 3.960 0.004 0.000 0.168 183 G HA3 -0.202 3.760 3.960 0.004 0.000 0.168 183 G C 1.118 176.049 174.900 0.053 0.000 1.006 183 G CA 0.773 45.949 45.100 0.125 0.000 0.684 183 G HN 0.296 nan 8.290 nan 0.000 0.489 184 K N 0.660 121.080 120.400 0.035 0.000 2.032 184 K HA -0.179 4.143 4.320 0.004 0.000 0.218 184 K C 2.275 178.876 176.600 0.001 0.000 1.054 184 K CA 2.537 58.828 56.287 0.008 0.000 0.941 184 K CB -0.716 31.775 32.500 -0.015 0.000 0.720 184 K HN 0.377 nan 8.250 nan 0.000 0.449 185 T N 1.334 115.885 114.554 -0.005 0.000 2.746 185 T HA -0.093 4.259 4.350 0.004 0.000 0.267 185 T C 1.982 176.676 174.700 -0.011 0.000 1.039 185 T CA 1.553 63.648 62.100 -0.009 0.000 1.142 185 T CB -0.045 68.815 68.868 -0.012 0.000 0.866 185 T HN 0.269 nan 8.240 nan 0.000 0.444 186 M N 0.151 119.739 119.600 -0.020 0.000 2.288 186 M HA 0.085 4.568 4.480 0.004 0.000 0.266 186 M C 2.211 178.502 176.300 -0.015 0.000 1.072 186 M CA 0.911 56.190 55.300 -0.035 0.000 1.132 186 M CB -0.275 32.276 32.600 -0.081 0.000 1.386 186 M HN 0.193 nan 8.290 nan 0.000 0.432 187 L N 0.507 121.734 121.223 0.006 0.000 2.093 187 L HA -0.148 4.194 4.340 0.004 0.000 0.208 187 L C 1.965 178.848 176.870 0.022 0.000 1.085 187 L CA 1.702 56.556 54.840 0.025 0.000 0.755 187 L CB -0.382 41.702 42.059 0.043 0.000 0.904 187 L HN 0.232 nan 8.230 nan 0.000 0.435 188 L N -1.021 120.211 121.223 0.016 0.000 2.056 188 L HA -0.196 4.147 4.340 0.004 0.000 0.207 188 L C 2.675 179.555 176.870 0.018 0.000 1.078 188 L CA 1.300 56.151 54.840 0.020 0.000 0.749 188 L CB -0.440 41.628 42.059 0.015 0.000 0.901 188 L HN 0.391 nan 8.230 nan 0.000 0.433 189 Q N -0.453 119.351 119.800 0.007 0.000 2.135 189 Q HA -0.244 4.098 4.340 0.004 0.000 0.204 189 Q C 2.013 178.014 176.000 0.003 0.000 0.981 189 Q CA 1.469 57.273 55.803 0.002 0.000 0.856 189 Q CB -0.119 28.612 28.738 -0.011 0.000 0.902 189 Q HN 0.460 nan 8.270 nan 0.000 0.425 190 N N 0.675 119.377 118.700 0.003 0.000 2.109 190 N HA -0.110 4.632 4.740 0.004 0.000 0.188 190 N C 1.756 177.277 175.510 0.018 0.000 1.034 190 N CA 1.003 54.055 53.050 0.003 0.000 0.846 190 N CB -0.039 38.451 38.487 0.005 0.000 1.010 190 N HN 0.204 nan 8.380 nan 0.000 0.425 191 I N 1.455 122.043 120.570 0.031 0.000 2.208 191 I HA -0.236 3.936 4.170 0.004 0.000 0.245 191 I C 2.337 178.486 176.117 0.054 0.000 1.097 191 I CA 1.081 62.409 61.300 0.047 0.000 1.363 191 I CB -0.344 37.686 38.000 0.050 0.000 1.051 191 I HN 0.100 nan 8.210 nan 0.000 0.413 192 A N -0.248 122.598 122.820 0.044 0.000 2.131 192 A HA -0.276 4.046 4.320 0.004 0.000 0.220 192 A C 2.192 179.806 177.584 0.050 0.000 1.158 192 A CA 1.839 53.903 52.037 0.047 0.000 0.665 192 A CB -0.456 18.565 19.000 0.035 0.000 0.795 192 A HN 0.437 nan 8.150 nan 0.000 0.460 193 Q N -0.735 119.088 119.800 0.039 0.000 2.226 193 Q HA 0.050 4.393 4.340 0.004 0.000 0.199 193 Q C 2.134 178.169 176.000 0.058 0.000 0.945 193 Q CA 1.428 57.252 55.803 0.036 0.000 0.861 193 Q CB -0.035 28.699 28.738 -0.007 0.000 0.953 193 Q HN 0.531 nan 8.270 nan 0.000 0.490 194 S N 0.263 115.995 115.700 0.052 0.000 2.469 194 S HA -0.059 4.414 4.470 0.004 0.000 0.238 194 S C 1.446 176.127 174.600 0.135 0.000 0.998 194 S CA 0.645 58.891 58.200 0.076 0.000 0.957 194 S CB -0.058 63.190 63.200 0.079 0.000 0.764 194 S HN 0.315 nan 8.310 nan 0.000 0.514 195 I N 1.220 121.877 120.570 0.145 0.000 2.364 195 I HA 0.085 4.257 4.170 0.004 0.000 0.241 195 I C 2.594 178.789 176.117 0.129 0.000 1.082 195 I CA 0.885 62.297 61.300 0.187 0.000 1.401 195 I CB -1.602 36.480 38.000 0.135 0.000 1.126 195 I HN 0.226 nan 8.210 nan 0.000 0.429 196 A N -0.752 122.129 122.820 0.101 0.000 2.225 196 A HA -0.217 4.105 4.320 0.004 0.000 0.215 196 A C 2.086 179.720 177.584 0.083 0.000 1.164 196 A CA 1.218 53.301 52.037 0.076 0.000 0.710 196 A CB -0.644 18.396 19.000 0.067 0.000 0.780 196 A HN 0.518 nan 8.150 nan 0.000 0.473 197 Y N -0.295 119.979 120.300 -0.044 0.000 2.331 197 Y HA 0.077 4.629 4.550 0.004 0.000 0.282 197 Y C 2.087 177.903 175.900 -0.141 0.000 1.140 197 Y CA 1.447 59.504 58.100 -0.073 0.000 1.198 197 Y CB -0.178 38.244 38.460 -0.063 0.000 1.159 197 Y HN 0.334 nan 8.280 nan 0.000 0.512 198 N N -1.146 117.519 118.700 -0.059 0.000 2.188 198 N HA -0.128 4.615 4.740 0.004 0.000 0.184 198 N C -0.474 174.670 175.510 -0.609 0.000 1.018 198 N CA 1.029 53.817 53.050 -0.436 0.000 0.858 198 N CB -0.038 38.011 38.487 -0.729 0.000 0.989 198 N HN 0.331 nan 8.380 nan 0.000 0.426 199 H N -0.968 118.113 119.070 0.019 0.000 2.380 199 H HA 0.215 4.773 4.556 0.004 0.000 0.231 199 H C -2.140 173.179 175.328 -0.015 0.000 1.415 199 H CA -1.521 54.525 56.048 -0.003 0.000 1.433 199 H CB 1.081 30.849 29.762 0.010 0.000 1.544 199 H HN 0.208 nan 8.280 nan 0.000 0.503 200 P HA -0.098 nan 4.420 nan 0.000 0.233 200 P C 1.411 178.704 177.300 -0.012 0.000 1.167 200 P CA 0.699 63.794 63.100 -0.008 0.000 0.770 200 P CB 0.371 32.038 31.700 -0.055 0.000 0.837 201 D N -0.996 119.406 120.400 0.004 0.000 2.263 201 D HA -0.113 4.529 4.640 0.004 0.000 0.208 201 D C 0.061 176.349 176.300 -0.020 0.000 0.971 201 D CA 0.482 54.473 54.000 -0.015 0.000 0.867 201 D CB -0.924 39.877 40.800 0.001 0.000 0.929 201 D HN 0.115 nan 8.370 nan 0.000 0.492 202 C N 1.503 120.809 119.300 0.010 0.000 2.452 202 C HA 0.347 4.809 4.460 0.004 0.000 0.379 202 C C 0.647 175.631 174.990 -0.010 0.000 1.275 202 C CA -0.980 58.037 59.018 -0.001 0.000 2.056 202 C CB 1.203 28.952 27.740 0.015 0.000 2.506 202 C HN 0.066 nan 8.230 nan 0.000 0.560 203 V N 5.452 125.352 119.914 -0.023 0.000 2.381 203 V HA 0.069 4.192 4.120 0.004 0.000 0.257 203 V C 0.171 176.272 176.094 0.012 0.000 1.057 203 V CA 0.056 62.345 62.300 -0.017 0.000 1.013 203 V CB -0.045 31.765 31.823 -0.022 0.000 1.069 203 V HN 0.655 nan 8.190 nan 0.000 0.484 204 L N 7.324 128.561 121.223 0.022 0.000 2.290 204 L HA 0.555 4.898 4.340 0.004 0.000 0.284 204 L C -0.146 176.753 176.870 0.048 0.000 1.078 204 L CA 0.550 55.412 54.840 0.038 0.000 0.815 204 L CB 0.841 42.925 42.059 0.043 0.000 1.162 204 L HN 0.578 nan 8.230 nan 0.000 0.435 205 M N 5.435 125.071 119.600 0.060 0.000 2.326 205 M HA 0.472 4.954 4.480 0.004 0.000 0.306 205 M C -1.206 175.145 176.300 0.084 0.000 1.054 205 M CA -0.742 54.605 55.300 0.079 0.000 0.922 205 M CB 2.181 34.841 32.600 0.100 0.000 1.632 205 M HN 0.256 nan 8.290 nan 0.000 0.436 206 V N 4.215 124.175 119.914 0.077 0.000 2.384 206 V HA 0.444 4.566 4.120 0.004 0.000 0.287 206 V C -0.921 175.222 176.094 0.082 0.000 1.020 206 V CA -0.712 61.632 62.300 0.073 0.000 0.850 206 V CB 1.758 33.611 31.823 0.050 0.000 0.987 206 V HN 0.615 nan 8.190 nan 0.000 0.436 207 L N 7.327 128.608 121.223 0.097 0.000 2.298 207 L HA 0.630 4.972 4.340 0.004 0.000 0.284 207 L C -0.683 176.216 176.870 0.049 0.000 1.013 207 L CA 0.068 54.967 54.840 0.097 0.000 0.824 207 L CB 1.100 43.253 42.059 0.157 0.000 1.221 207 L HN 0.527 nan 8.230 nan 0.000 0.418 208 L N 5.979 127.223 121.223 0.035 0.000 2.322 208 L HA 0.461 4.803 4.340 0.004 0.000 0.281 208 L C 0.416 177.289 176.870 0.005 0.000 1.014 208 L CA -0.565 54.281 54.840 0.011 0.000 0.815 208 L CB 1.686 43.756 42.059 0.017 0.000 1.247 208 L HN 0.531 nan 8.230 nan 0.000 0.421 209 I N 0.754 121.300 120.570 -0.040 0.000 2.962 209 I HA 0.043 4.216 4.170 0.004 0.000 0.246 209 I C 1.032 177.075 176.117 -0.124 0.000 1.091 209 I CA 1.019 62.267 61.300 -0.086 0.000 1.469 209 I CB -0.037 37.853 38.000 -0.184 0.000 1.324 209 I HN 0.689 nan 8.210 nan 0.000 0.461 210 D N 1.081 121.389 120.400 -0.153 0.000 2.525 210 D HA 0.081 4.723 4.640 0.004 0.000 0.229 210 D C 0.342 176.702 176.300 0.100 0.000 1.202 210 D CA -0.071 53.875 54.000 -0.090 0.000 0.828 210 D CB 0.239 40.939 40.800 -0.168 0.000 1.008 210 D HN 0.121 nan 8.370 nan 0.000 0.493 211 E N 0.279 120.532 120.200 0.087 0.000 2.418 211 E HA 0.072 4.424 4.350 0.004 0.000 0.261 211 E C 0.052 176.793 176.600 0.235 0.000 1.070 211 E CA -0.045 56.421 56.400 0.109 0.000 0.931 211 E CB 0.619 30.354 29.700 0.059 0.000 0.954 211 E HN 0.038 nan 8.360 nan 0.000 0.439 212 R N 4.345 124.985 120.500 0.233 0.000 2.490 212 R HA 0.106 4.448 4.340 0.004 0.000 0.280 212 R C -1.705 174.693 176.300 0.162 0.000 1.077 212 R CA -1.365 54.938 56.100 0.338 0.000 1.065 212 R CB 0.237 30.674 30.300 0.229 0.000 1.003 212 R HN 0.511 nan 8.270 nan 0.000 0.470 213 P HA -0.280 nan 4.420 nan 0.000 0.216 213 P C 0.999 178.316 177.300 0.028 0.000 1.157 213 P CA 1.421 64.532 63.100 0.019 0.000 0.880 213 P CB 0.165 31.852 31.700 -0.023 0.000 0.791 214 E N 0.114 120.340 120.200 0.045 0.000 2.285 214 E HA -0.187 4.166 4.350 0.004 0.000 0.194 214 E C 1.665 178.279 176.600 0.024 0.000 0.997 214 E CA 1.113 57.529 56.400 0.028 0.000 0.845 214 E CB -0.623 29.095 29.700 0.029 0.000 0.782 214 E HN 0.178 nan 8.360 nan 0.000 0.491 215 E N 0.827 121.048 120.200 0.035 0.000 2.358 215 E HA -0.014 4.339 4.350 0.004 0.000 0.195 215 E C 1.810 178.420 176.600 0.018 0.000 1.010 215 E CA 0.401 56.816 56.400 0.024 0.000 0.856 215 E CB 0.120 29.839 29.700 0.031 0.000 0.795 215 E HN 0.143 nan 8.360 nan 0.000 0.504 216 V N 0.063 119.988 119.914 0.019 0.000 2.379 216 V HA -0.192 3.930 4.120 0.004 0.000 0.243 216 V C 2.377 178.472 176.094 0.002 0.000 1.035 216 V CA 1.990 64.296 62.300 0.010 0.000 1.035 216 V CB -0.928 30.899 31.823 0.007 0.000 0.673 216 V HN 0.480 nan 8.190 nan 0.000 0.457 217 T N -1.456 113.097 114.554 -0.001 0.000 2.833 217 T HA -0.261 4.092 4.350 0.004 0.000 0.269 217 T C 1.718 176.415 174.700 -0.004 0.000 1.054 217 T CA 1.716 63.813 62.100 -0.005 0.000 1.135 217 T CB -0.346 68.518 68.868 -0.006 0.000 0.869 217 T HN 0.577 nan 8.240 nan 0.000 0.466 218 E N 0.271 120.470 120.200 -0.002 0.000 2.110 218 E HA -0.143 4.209 4.350 0.004 0.000 0.193 218 E C 2.103 178.700 176.600 -0.004 0.000 0.988 218 E CA 1.130 57.527 56.400 -0.005 0.000 0.804 218 E CB -0.172 29.524 29.700 -0.005 0.000 0.745 218 E HN 0.466 nan 8.360 nan 0.000 0.458 219 M N 0.805 120.404 119.600 -0.001 0.000 2.156 219 M HA -0.133 4.350 4.480 0.004 0.000 0.264 219 M C 1.947 178.248 176.300 0.001 0.000 1.067 219 M CA 1.574 56.875 55.300 0.001 0.000 1.131 219 M CB 0.026 32.630 32.600 0.005 0.000 1.368 219 M HN 0.007 nan 8.290 nan 0.000 0.416 220 Q N -0.551 119.248 119.800 -0.002 0.000 2.197 220 Q HA -0.190 4.153 4.340 0.004 0.000 0.207 220 Q C 1.813 177.811 176.000 -0.004 0.000 0.984 220 Q CA 1.523 57.323 55.803 -0.005 0.000 0.869 220 Q CB -0.145 28.586 28.738 -0.011 0.000 0.906 220 Q HN 0.549 nan 8.270 nan 0.000 0.426 221 R N -0.718 119.780 120.500 -0.004 0.000 2.312 221 R HA 0.157 4.499 4.340 0.004 0.000 0.205 221 R C 1.684 177.982 176.300 -0.002 0.000 0.904 221 R CA 0.072 56.169 56.100 -0.004 0.000 1.052 221 R CB 0.473 30.769 30.300 -0.006 0.000 1.014 221 R HN 0.189 nan 8.270 nan 0.000 0.503 222 L N -0.070 121.152 121.223 -0.001 0.000 2.388 222 L HA 0.157 4.499 4.340 0.004 0.000 0.209 222 L C 0.438 177.312 176.870 0.007 0.000 1.061 222 L CA 0.128 54.968 54.840 -0.000 0.000 0.834 222 L CB 0.438 42.494 42.059 -0.005 0.000 1.029 222 L HN -0.143 nan 8.230 nan 0.000 0.473 223 V N 1.763 121.683 119.914 0.009 0.000 2.479 223 V HA -0.002 4.120 4.120 0.004 0.000 0.281 223 V C 0.417 176.521 176.094 0.017 0.000 1.031 223 V CA -0.014 62.297 62.300 0.017 0.000 1.038 223 V CB 0.583 32.417 31.823 0.019 0.000 0.981 223 V HN 0.199 nan 8.190 nan 0.000 0.478 224 K N 4.719 125.133 120.400 0.023 0.000 2.222 224 K HA 0.526 4.848 4.320 0.004 0.000 0.243 224 K C 0.573 177.186 176.600 0.021 0.000 1.160 224 K CA 0.085 56.384 56.287 0.021 0.000 1.090 224 K CB 0.626 33.141 32.500 0.026 0.000 1.694 224 K HN 0.958 nan 8.250 nan 0.000 0.361 225 G N 1.124 109.935 108.800 0.019 0.000 2.619 225 G HA2 0.045 4.007 3.960 0.004 0.000 0.146 225 G HA3 0.045 4.007 3.960 0.004 0.000 0.146 225 G C -1.495 173.418 174.900 0.021 0.000 1.192 225 G CA -0.479 44.634 45.100 0.022 0.000 1.063 225 G HN 0.313 nan 8.290 nan 0.000 0.538 226 E N 0.332 120.551 120.200 0.031 0.000 2.149 226 E HA 0.533 4.885 4.350 0.004 0.000 0.255 226 E C -1.066 175.552 176.600 0.030 0.000 0.888 226 E CA -0.417 56.001 56.400 0.029 0.000 0.742 226 E CB 1.565 31.297 29.700 0.053 0.000 1.164 226 E HN 0.195 nan 8.360 nan 0.000 0.422 227 V N 5.397 125.317 119.914 0.009 0.000 2.368 227 V HA 0.209 4.332 4.120 0.004 0.000 0.266 227 V C -0.231 175.858 176.094 -0.008 0.000 1.045 227 V CA -0.542 61.764 62.300 0.010 0.000 0.899 227 V CB 1.120 32.944 31.823 0.003 0.000 1.006 227 V HN 0.428 nan 8.190 nan 0.000 0.470 228 V N 4.498 124.424 119.914 0.019 0.000 2.378 228 V HA 0.887 5.010 4.120 0.004 0.000 0.288 228 V C 0.221 176.339 176.094 0.040 0.000 1.016 228 V CA -0.402 61.905 62.300 0.012 0.000 0.840 228 V CB 1.321 33.194 31.823 0.084 0.000 0.994 228 V HN 0.939 nan 8.190 nan 0.000 0.431 229 A N 3.345 126.175 122.820 0.018 0.000 2.475 229 A HA 0.919 5.241 4.320 0.004 0.000 0.301 229 A C -0.536 177.070 177.584 0.035 0.000 1.059 229 A CA -0.556 51.499 52.037 0.029 0.000 0.710 229 A CB 2.273 21.283 19.000 0.016 0.000 1.288 229 A HN 0.744 nan 8.150 nan 0.000 0.408 230 S N -0.143 115.596 115.700 0.064 0.000 2.566 230 S HA 0.839 5.311 4.470 0.004 0.000 0.298 230 S C -0.055 174.607 174.600 0.104 0.000 1.083 230 S CA 0.209 58.465 58.200 0.094 0.000 0.978 230 S CB 1.306 64.633 63.200 0.212 0.000 1.073 230 S HN 1.431 nan 8.310 nan 0.000 0.491 231 T N 1.020 115.618 114.554 0.073 0.000 2.940 231 T HA 0.440 4.792 4.350 0.004 0.000 0.288 231 T C 1.031 175.798 174.700 0.112 0.000 1.033 231 T CA -0.729 61.395 62.100 0.040 0.000 1.033 231 T CB 0.797 69.591 68.868 -0.124 0.000 1.079 231 T HN 0.702 nan 8.240 nan 0.000 0.496 232 F N -0.086 119.925 119.950 0.103 0.000 2.449 232 F HA 0.017 4.546 4.527 0.003 0.000 0.299 232 F C 1.609 177.454 175.800 0.075 0.000 1.092 232 F CA 0.713 58.779 58.000 0.108 0.000 1.446 232 F CB -0.758 38.266 39.000 0.040 0.000 1.084 232 F HN 0.525 nan 8.300 nan 0.000 0.567 233 D N 0.850 120.853 120.400 -0.661 0.000 2.219 233 D HA -0.108 4.534 4.640 0.004 0.000 0.205 233 D C 0.326 176.490 176.300 -0.226 0.000 0.970 233 D CA 0.704 54.394 54.000 -0.517 0.000 0.851 233 D CB 0.002 40.504 40.800 -0.496 0.000 0.943 233 D HN 0.577 nan 8.370 nan 0.000 0.488 234 E N 0.374 120.468 120.200 -0.176 0.000 2.227 234 E HA 0.351 4.703 4.350 0.004 0.000 0.268 234 E C -2.303 174.123 176.600 -0.290 0.000 0.990 234 E CA -1.954 54.316 56.400 -0.215 0.000 0.856 234 E CB 1.368 30.926 29.700 -0.236 0.000 1.159 234 E HN 0.004 nan 8.360 nan 0.000 0.401 235 P HA -0.042 nan 4.420 nan 0.000 0.271 235 P C -0.078 176.995 177.300 -0.379 0.000 1.233 235 P CA 0.092 63.060 63.100 -0.220 0.000 0.789 235 P CB 0.535 32.149 31.700 -0.142 0.000 0.951 236 A N 1.135 123.856 122.820 -0.165 0.000 1.933 236 A HA -0.169 4.153 4.320 0.004 0.000 0.218 236 A C 2.135 179.648 177.584 -0.118 0.000 1.175 236 A CA 2.134 54.142 52.037 -0.048 0.000 0.628 236 A CB -1.786 17.238 19.000 0.041 0.000 0.814 236 A HN 0.621 nan 8.150 nan 0.000 0.444 237 S N -0.115 115.513 115.700 -0.121 0.000 2.399 237 S HA -0.214 4.258 4.470 0.004 0.000 0.231 237 S C 1.951 176.476 174.600 -0.126 0.000 1.022 237 S CA 1.427 59.564 58.200 -0.105 0.000 0.983 237 S CB -0.353 62.807 63.200 -0.066 0.000 0.803 237 S HN 0.542 nan 8.310 nan 0.000 0.480 238 R N 1.102 121.487 120.500 -0.192 0.000 2.075 238 R HA -0.041 4.301 4.340 0.004 0.000 0.232 238 R C 2.279 178.493 176.300 -0.143 0.000 1.126 238 R CA 1.658 57.650 56.100 -0.181 0.000 0.963 238 R CB -0.754 29.404 30.300 -0.236 0.000 0.858 238 R HN 0.557 nan 8.270 nan 0.000 0.435 239 H N -0.480 118.541 119.070 -0.081 0.000 2.319 239 H HA -0.100 4.458 4.556 0.003 0.000 0.299 239 H C 2.088 177.328 175.328 -0.146 0.000 1.092 239 H CA 1.896 57.883 56.048 -0.101 0.000 1.302 239 H CB -0.568 29.122 29.762 -0.119 0.000 1.373 239 H HN 0.080 nan 8.280 nan 0.000 0.497 240 V N 1.200 121.047 119.914 -0.111 0.000 2.295 240 V HA -0.265 3.857 4.120 0.004 0.000 0.246 240 V C 2.719 178.770 176.094 -0.071 0.000 1.049 240 V CA 2.007 64.148 62.300 -0.265 0.000 1.024 240 V CB -0.652 30.912 31.823 -0.431 0.000 0.648 240 V HN 0.395 nan 8.190 nan 0.000 0.447 241 Q N -0.132 119.647 119.800 -0.034 0.000 2.077 241 Q HA -0.235 4.107 4.340 0.004 0.000 0.206 241 Q C 2.238 178.276 176.000 0.063 0.000 0.989 241 Q CA 2.720 58.534 55.803 0.018 0.000 0.853 241 Q CB -0.178 28.568 28.738 0.013 0.000 0.907 241 Q HN 0.534 nan 8.270 nan 0.000 0.418 242 V N 1.017 120.982 119.914 0.085 0.000 2.295 242 V HA -0.292 3.830 4.120 0.004 0.000 0.246 242 V C 2.447 178.642 176.094 0.168 0.000 1.049 242 V CA 1.886 64.280 62.300 0.157 0.000 1.024 242 V CB -1.279 30.628 31.823 0.139 0.000 0.648 242 V HN 0.543 nan 8.190 nan 0.000 0.447 243 A N -0.580 122.317 122.820 0.128 0.000 1.940 243 A HA -0.281 4.041 4.320 0.004 0.000 0.219 243 A C 2.191 179.986 177.584 0.351 0.000 1.176 243 A CA 2.193 54.350 52.037 0.201 0.000 0.631 243 A CB -0.468 18.546 19.000 0.022 0.000 0.814 243 A HN 0.624 nan 8.150 nan 0.000 0.446 244 E N -1.107 119.228 120.200 0.225 0.000 2.046 244 E HA -0.083 4.269 4.350 0.004 0.000 0.190 244 E C 2.110 178.757 176.600 0.080 0.000 0.982 244 E CA 1.109 57.623 56.400 0.190 0.000 0.800 244 E CB -0.151 29.636 29.700 0.145 0.000 0.756 244 E HN 0.431 nan 8.360 nan 0.000 0.449 245 M N 0.216 119.808 119.600 -0.014 0.000 2.213 245 M HA -0.123 4.359 4.480 0.004 0.000 0.263 245 M C 2.179 178.365 176.300 -0.191 0.000 1.062 245 M CA 1.014 56.168 55.300 -0.243 0.000 1.105 245 M CB -0.391 31.864 32.600 -0.576 0.000 1.385 245 M HN 0.084 nan 8.290 nan 0.000 0.417 246 V N -0.329 119.614 119.914 0.048 0.000 2.488 246 V HA -0.176 3.946 4.120 0.004 0.000 0.246 246 V C 2.244 178.391 176.094 0.089 0.000 1.046 246 V CA 1.051 63.440 62.300 0.149 0.000 1.053 246 V CB -0.411 31.578 31.823 0.276 0.000 0.679 246 V HN 0.265 nan 8.190 nan 0.000 0.458 247 I N -0.228 120.402 120.570 0.100 0.000 2.617 247 I HA -0.072 4.100 4.170 0.004 0.000 0.256 247 I C 2.320 178.396 176.117 -0.068 0.000 1.167 247 I CA 1.328 62.590 61.300 -0.064 0.000 1.469 247 I CB -0.185 37.752 38.000 -0.104 0.000 1.098 247 I HN 0.238 nan 8.210 nan 0.000 0.436 248 E N 0.312 120.496 120.200 -0.028 0.000 2.076 248 E HA -0.203 4.149 4.350 0.004 0.000 0.190 248 E C 2.081 178.646 176.600 -0.059 0.000 0.979 248 E CA 0.715 57.088 56.400 -0.045 0.000 0.807 248 E CB -0.386 29.301 29.700 -0.022 0.000 0.761 248 E HN 0.459 nan 8.360 nan 0.000 0.454 249 K N 1.064 121.429 120.400 -0.058 0.000 2.063 249 K HA -0.116 4.207 4.320 0.004 0.000 0.208 249 K C 2.104 178.700 176.600 -0.006 0.000 1.048 249 K CA 1.239 57.509 56.287 -0.028 0.000 0.928 249 K CB -0.059 32.435 32.500 -0.011 0.000 0.713 249 K HN 0.046 nan 8.250 nan 0.000 0.442 250 A N 1.655 124.464 122.820 -0.018 0.000 1.851 250 A HA -0.223 4.099 4.320 0.004 0.000 0.216 250 A C 1.974 179.522 177.584 -0.060 0.000 1.195 250 A CA 1.989 54.007 52.037 -0.032 0.000 0.622 250 A CB -0.519 18.444 19.000 -0.062 0.000 0.831 250 A HN 0.341 nan 8.150 nan 0.000 0.444 251 K N -1.199 119.136 120.400 -0.109 0.000 2.044 251 K HA -0.196 4.126 4.320 0.004 0.000 0.210 251 K C 2.301 178.841 176.600 -0.100 0.000 1.049 251 K CA 1.687 57.879 56.287 -0.158 0.000 0.927 251 K CB -0.197 32.143 32.500 -0.267 0.000 0.713 251 K HN 0.147 nan 8.250 nan 0.000 0.443 252 R N 0.951 121.418 120.500 -0.054 0.000 2.105 252 R HA -0.047 4.296 4.340 0.004 0.000 0.239 252 R C 2.071 178.438 176.300 0.111 0.000 1.135 252 R CA 1.171 57.284 56.100 0.022 0.000 0.967 252 R CB -0.613 29.700 30.300 0.021 0.000 0.861 252 R HN 0.225 nan 8.270 nan 0.000 0.442 253 L N -0.650 120.616 121.223 0.072 0.000 2.131 253 L HA -0.073 4.269 4.340 0.004 0.000 0.206 253 L C 2.002 178.926 176.870 0.091 0.000 1.087 253 L CA 0.568 55.468 54.840 0.100 0.000 0.767 253 L CB -0.248 41.854 42.059 0.072 0.000 0.917 253 L HN -0.047 nan 8.230 nan 0.000 0.441 254 V N -0.308 119.622 119.914 0.028 0.000 2.626 254 V HA -0.232 3.890 4.120 0.004 0.000 0.252 254 V C 2.208 178.303 176.094 0.002 0.000 1.067 254 V CA 1.476 63.775 62.300 -0.002 0.000 1.081 254 V CB -0.541 31.253 31.823 -0.049 0.000 0.686 254 V HN 0.457 nan 8.190 nan 0.000 0.468 255 E N -0.696 119.509 120.200 0.008 0.000 2.153 255 E HA -0.168 4.184 4.350 0.004 0.000 0.194 255 E C 1.561 178.114 176.600 -0.079 0.000 0.988 255 E CA 0.893 57.269 56.400 -0.041 0.000 0.811 255 E CB -0.139 29.529 29.700 -0.055 0.000 0.746 255 E HN 0.708 nan 8.360 nan 0.000 0.466 256 H N 0.632 119.701 119.070 -0.002 0.000 2.645 256 H HA 0.128 4.687 4.556 0.004 0.000 0.300 256 H C -0.024 175.304 175.328 0.000 0.000 1.065 256 H CA 0.251 56.306 56.048 0.012 0.000 1.173 256 H CB 0.019 29.805 29.762 0.041 0.000 1.383 256 H HN 0.088 nan 8.280 nan 0.000 0.566 257 K N 0.244 120.675 120.400 0.052 0.000 3.088 257 K HA -0.218 4.104 4.320 0.004 0.000 0.273 257 K C 0.158 176.773 176.600 0.024 0.000 1.111 257 K CA 0.544 56.844 56.287 0.021 0.000 0.803 257 K CB -0.857 31.648 32.500 0.008 0.000 1.226 257 K HN 0.159 nan 8.250 nan 0.000 0.485 258 K N 1.606 122.028 120.400 0.037 0.000 2.130 258 K HA 0.194 4.516 4.320 0.004 0.000 0.268 258 K C -0.763 175.833 176.600 -0.006 0.000 0.983 258 K CA -0.559 55.734 56.287 0.010 0.000 0.893 258 K CB 1.029 33.535 32.500 0.010 0.000 1.066 258 K HN -0.031 nan 8.250 nan 0.000 0.450 259 D N 1.669 122.058 120.400 -0.020 0.000 2.308 259 D HA 0.228 4.870 4.640 0.004 0.000 0.251 259 D C -0.917 175.369 176.300 -0.023 0.000 1.127 259 D CA -0.042 53.943 54.000 -0.025 0.000 0.876 259 D CB 1.021 41.804 40.800 -0.030 0.000 1.176 259 D HN 0.061 nan 8.370 nan 0.000 0.446 260 V N 3.769 123.668 119.914 -0.024 0.000 2.680 260 V HA 0.458 4.580 4.120 0.004 0.000 0.309 260 V C -0.307 175.778 176.094 -0.016 0.000 1.052 260 V CA -0.854 61.436 62.300 -0.016 0.000 0.908 260 V CB 2.015 33.827 31.823 -0.018 0.000 1.001 260 V HN 0.385 nan 8.190 nan 0.000 0.431 261 I N 5.262 125.833 120.570 0.002 0.000 2.447 261 I HA 0.504 4.676 4.170 0.004 0.000 0.287 261 I C -0.606 175.532 176.117 0.036 0.000 1.023 261 I CA -0.277 61.031 61.300 0.012 0.000 1.083 261 I CB 1.837 39.849 38.000 0.019 0.000 1.245 261 I HN 0.467 nan 8.210 nan 0.000 0.434 262 I N 6.832 127.430 120.570 0.046 0.000 2.354 262 I HA 0.337 4.509 4.170 0.004 0.000 0.286 262 I C -0.307 175.881 176.117 0.118 0.000 1.007 262 I CA -0.497 60.858 61.300 0.092 0.000 1.167 262 I CB 1.469 39.534 38.000 0.109 0.000 1.320 262 I HN 0.273 nan 8.210 nan 0.000 0.458 263 L N 7.074 128.360 121.223 0.105 0.000 2.261 263 L HA 0.397 4.740 4.340 0.004 0.000 0.289 263 L C -0.488 176.446 176.870 0.106 0.000 1.059 263 L CA -0.558 54.341 54.840 0.098 0.000 0.816 263 L CB 1.034 43.134 42.059 0.068 0.000 1.191 263 L HN 0.436 nan 8.230 nan 0.000 0.431 264 L N 3.381 124.674 121.223 0.116 0.000 2.287 264 L HA 0.429 4.772 4.340 0.004 0.000 0.287 264 L C -0.323 176.553 176.870 0.008 0.000 1.022 264 L CA -0.034 54.856 54.840 0.083 0.000 0.814 264 L CB 1.291 43.424 42.059 0.124 0.000 1.217 264 L HN 0.352 nan 8.230 nan 0.000 0.420 265 D N 3.838 124.231 120.400 -0.011 0.000 2.336 265 D HA 0.315 4.958 4.640 0.004 0.000 0.249 265 D C -0.318 175.929 176.300 -0.088 0.000 1.213 265 D CA 1.015 54.990 54.000 -0.041 0.000 0.870 265 D CB 0.328 41.113 40.800 -0.026 0.000 1.076 265 D HN 0.811 nan 8.370 nan 0.000 0.483 266 S N 2.425 118.056 115.700 -0.116 0.000 3.232 266 S HA -0.268 4.204 4.470 0.004 0.000 0.706 266 S C 0.780 175.246 174.600 -0.222 0.000 0.765 266 S CA 0.112 58.212 58.200 -0.165 0.000 1.402 266 S CB -1.620 61.491 63.200 -0.148 0.000 1.062 266 S HN 0.498 nan 8.310 nan 0.000 0.744 267 I N 3.496 123.882 120.570 -0.307 0.000 2.676 267 I HA -0.038 4.134 4.170 0.004 0.000 0.259 267 I C 2.350 178.241 176.117 -0.377 0.000 1.194 267 I CA 2.171 63.213 61.300 -0.430 0.000 1.473 267 I CB -0.409 37.147 38.000 -0.740 0.000 1.096 267 I HN 1.045 nan 8.210 nan 0.000 0.443 268 T N -1.865 112.510 114.554 -0.298 0.000 2.812 268 T HA -0.098 4.254 4.350 0.004 0.000 0.264 268 T C 2.112 176.727 174.700 -0.142 0.000 1.042 268 T CA 0.642 62.623 62.100 -0.197 0.000 1.140 268 T CB -0.410 68.368 68.868 -0.150 0.000 0.870 268 T HN 0.185 nan 8.240 nan 0.000 0.445 269 R N 0.634 121.037 120.500 -0.162 0.000 2.189 269 R HA 0.203 4.546 4.340 0.004 0.000 0.223 269 R C 2.298 178.482 176.300 -0.195 0.000 1.092 269 R CA 0.473 56.471 56.100 -0.171 0.000 0.989 269 R CB -1.006 29.177 30.300 -0.194 0.000 0.876 269 R HN 0.396 nan 8.270 nan 0.000 0.457 270 L N 0.487 121.603 121.223 -0.180 0.000 2.095 270 L HA 0.073 4.416 4.340 0.004 0.000 0.204 270 L C 2.102 178.987 176.870 0.026 0.000 1.080 270 L CA 1.732 56.492 54.840 -0.132 0.000 0.759 270 L CB -0.648 41.295 42.059 -0.193 0.000 0.914 270 L HN 0.072 nan 8.230 nan 0.000 0.439 271 A N -0.516 122.315 122.820 0.018 0.000 1.969 271 A HA -0.143 4.179 4.320 0.004 0.000 0.218 271 A C 2.289 179.941 177.584 0.114 0.000 1.169 271 A CA 1.123 53.233 52.037 0.121 0.000 0.635 271 A CB -0.481 18.566 19.000 0.078 0.000 0.810 271 A HN 0.406 nan 8.150 nan 0.000 0.445 272 R N -0.224 120.297 120.500 0.035 0.000 2.096 272 R HA -0.082 4.260 4.340 0.004 0.000 0.235 272 R C 2.408 178.736 176.300 0.047 0.000 1.127 272 R CA 1.360 57.478 56.100 0.030 0.000 0.968 272 R CB -1.015 29.277 30.300 -0.014 0.000 0.861 272 R HN 0.537 nan 8.270 nan 0.000 0.440 273 A N 0.381 123.212 122.820 0.018 0.000 1.858 273 A HA -0.175 4.147 4.320 0.004 0.000 0.216 273 A C 1.999 179.583 177.584 -0.000 0.000 1.190 273 A CA 1.162 53.207 52.037 0.013 0.000 0.617 273 A CB -0.858 18.116 19.000 -0.043 0.000 0.827 273 A HN 0.264 nan 8.150 nan 0.000 0.443 274 Y N 0.246 120.575 120.300 0.048 0.000 2.207 274 Y HA -0.231 4.321 4.550 0.003 0.000 0.287 274 Y C 2.458 178.392 175.900 0.056 0.000 1.156 274 Y CA 1.672 59.805 58.100 0.055 0.000 1.182 274 Y CB -0.580 37.916 38.460 0.059 0.000 0.979 274 Y HN 0.475 nan 8.280 nan 0.000 0.521 275 N N -0.290 118.533 118.700 0.205 0.000 2.205 275 N HA -0.167 4.576 4.740 0.004 0.000 0.186 275 N C 1.666 177.236 175.510 0.100 0.000 1.015 275 N CA 2.096 55.227 53.050 0.135 0.000 0.862 275 N CB -0.303 38.246 38.487 0.104 0.000 0.986 275 N HN 0.462 nan 8.380 nan 0.000 0.429 276 T N -3.749 110.855 114.554 0.085 0.000 3.044 276 T HA 0.137 4.489 4.350 0.004 0.000 0.255 276 T C 1.946 176.681 174.700 0.058 0.000 1.073 276 T CA 0.517 62.655 62.100 0.063 0.000 1.125 276 T CB -0.419 68.480 68.868 0.052 0.000 0.908 276 T HN -0.085 nan 8.240 nan 0.000 0.480 277 V N 1.735 121.686 119.914 0.063 0.000 2.283 277 V HA 0.055 4.178 4.120 0.004 0.000 0.243 277 V C 1.521 177.664 176.094 0.082 0.000 1.039 277 V CA 0.602 62.934 62.300 0.054 0.000 1.016 277 V CB -0.444 31.392 31.823 0.023 0.000 0.650 277 V HN 0.373 nan 8.190 nan 0.000 0.449 278 V N 3.551 123.540 119.914 0.125 0.000 2.585 278 V HA 0.113 4.236 4.120 0.004 0.000 0.296 278 V C -1.558 174.586 176.094 0.084 0.000 1.035 278 V CA -1.130 61.243 62.300 0.121 0.000 1.084 278 V CB 0.213 32.129 31.823 0.155 0.000 0.953 278 V HN 0.430 nan 8.190 nan 0.000 0.483 279 P HA 0.273 nan 4.420 nan 0.000 0.272 279 P C -0.123 177.206 177.300 0.047 0.000 1.240 279 P CA -0.288 62.842 63.100 0.051 0.000 0.791 279 P CB 0.699 32.425 31.700 0.044 0.000 0.978 285 L N 1.196 122.430 121.223 0.019 0.000 2.280 285 L HA 0.662 5.004 4.340 0.004 0.000 0.287 285 L C 1.510 178.393 176.870 0.022 0.000 1.023 285 L CA 0.160 55.014 54.840 0.023 0.000 0.819 285 L CB 1.907 43.980 42.059 0.023 0.000 1.212 285 L HN 0.317 nan 8.230 nan 0.000 0.420 286 T N 0.996 115.565 114.554 0.025 0.000 2.684 286 T HA -0.001 4.351 4.350 0.004 0.000 0.253 286 T C 1.152 175.867 174.700 0.026 0.000 1.057 286 T CA 0.974 63.089 62.100 0.024 0.000 1.162 286 T CB -0.053 68.831 68.868 0.027 0.000 0.868 286 T HN 0.725 nan 8.240 nan 0.000 0.409 287 G N -0.798 108.021 108.800 0.031 0.000 4.716 287 G HA2 0.486 4.448 3.960 0.004 0.000 0.282 287 G HA3 0.486 4.448 3.960 0.004 0.000 0.282 287 G C 0.791 175.709 174.900 0.031 0.000 1.173 287 G CA 0.129 45.248 45.100 0.030 0.000 0.913 287 G HN 0.823 nan 8.290 nan 0.000 0.566 288 G N -0.787 108.031 108.800 0.030 0.000 2.254 288 G HA2 -0.167 3.796 3.960 0.004 0.000 0.225 288 G HA3 -0.167 3.796 3.960 0.004 0.000 0.225 288 G C 0.396 175.318 174.900 0.037 0.000 1.003 288 G CA 0.242 45.360 45.100 0.030 0.000 0.622 288 G HN 1.360 nan 8.290 nan 0.000 0.507 289 V N 2.007 121.946 119.914 0.042 0.000 2.432 289 V HA 0.581 4.703 4.120 0.004 0.000 0.275 289 V C 0.069 176.193 176.094 0.049 0.000 1.043 289 V CA -0.135 62.197 62.300 0.052 0.000 0.925 289 V CB 1.399 33.260 31.823 0.063 0.000 0.985 289 V HN 0.337 nan 8.190 nan 0.000 0.466 290 D N 5.708 126.139 120.400 0.053 0.000 2.389 290 D HA 0.265 4.907 4.640 0.004 0.000 0.263 290 D C 1.091 177.421 176.300 0.050 0.000 1.255 290 D CA 0.818 54.847 54.000 0.048 0.000 0.914 290 D CB 1.597 42.428 40.800 0.053 0.000 1.116 290 D HN 0.726 nan 8.370 nan 0.000 0.502 291 A N 5.060 127.901 122.820 0.036 0.000 1.940 291 A HA -0.255 4.067 4.320 0.004 0.000 0.219 291 A C 1.888 179.489 177.584 0.028 0.000 1.176 291 A CA 1.636 53.691 52.037 0.029 0.000 0.631 291 A CB -0.582 18.426 19.000 0.014 0.000 0.814 291 A HN 0.824 nan 8.150 nan 0.000 0.446 292 N N 0.069 118.785 118.700 0.026 0.000 2.515 292 N HA 0.111 4.853 4.740 0.004 0.000 0.185 292 N C 1.282 176.828 175.510 0.059 0.000 1.109 292 N CA 0.990 54.054 53.050 0.023 0.000 0.903 292 N CB -0.177 38.313 38.487 0.005 0.000 0.969 292 N HN 0.362 nan 8.380 nan 0.000 0.450 293 A N 0.552 123.416 122.820 0.072 0.000 2.238 293 A HA 0.234 4.556 4.320 0.004 0.000 0.208 293 A C 1.885 179.523 177.584 0.090 0.000 1.177 293 A CA -0.127 51.969 52.037 0.099 0.000 0.804 293 A CB -0.359 18.712 19.000 0.118 0.000 0.823 293 A HN 0.250 nan 8.150 nan 0.000 0.482 294 L N -1.727 119.544 121.223 0.080 0.000 2.592 294 L HA 0.058 4.401 4.340 0.004 0.000 0.227 294 L C 2.115 179.021 176.870 0.060 0.000 1.127 294 L CA 0.209 55.098 54.840 0.081 0.000 0.884 294 L CB -0.372 41.733 42.059 0.077 0.000 1.065 294 L HN 0.635 nan 8.230 nan 0.000 0.457 295 H N 0.673 119.704 119.070 -0.063 0.000 2.299 295 H HA -0.103 4.456 4.556 0.004 0.000 0.302 295 H C 2.081 177.343 175.328 -0.110 0.000 1.078 295 H CA 1.227 57.230 56.048 -0.074 0.000 1.323 295 H CB 0.439 30.168 29.762 -0.055 0.000 1.381 295 H HN 0.172 nan 8.280 nan 0.000 0.498 296 R N -0.192 120.111 120.500 -0.329 0.000 2.081 296 R HA -0.085 4.257 4.340 0.004 0.000 0.235 296 R C -0.603 175.416 176.300 -0.468 0.000 1.131 296 R CA 1.208 56.976 56.100 -0.553 0.000 0.960 296 R CB -1.606 28.170 30.300 -0.874 0.000 0.856 296 R HN 0.480 nan 8.270 nan 0.000 0.436 297 P HA -0.118 nan 4.420 nan 0.000 0.215 297 P C 1.012 178.504 177.300 0.321 0.000 1.157 297 P CA 1.374 64.494 63.100 0.033 0.000 0.868 297 P CB -0.088 31.716 31.700 0.173 0.000 0.788 298 K N -0.739 119.788 120.400 0.212 0.000 2.147 298 K HA -0.088 4.235 4.320 0.004 0.000 0.205 298 K C 2.331 179.021 176.600 0.151 0.000 1.049 298 K CA 0.855 57.237 56.287 0.158 0.000 0.936 298 K CB -0.182 32.268 32.500 -0.085 0.000 0.722 298 K HN 0.008 nan 8.250 nan 0.000 0.446 299 R N 0.300 120.814 120.500 0.024 0.000 2.080 299 R HA -0.146 4.196 4.340 0.004 0.000 0.236 299 R C 2.205 178.589 176.300 0.140 0.000 1.137 299 R CA 1.570 57.669 56.100 -0.000 0.000 0.943 299 R CB -0.668 29.543 30.300 -0.148 0.000 0.846 299 R HN 0.226 nan 8.270 nan 0.000 0.431 300 F N 0.383 120.376 119.950 0.073 0.000 2.043 300 F HA -0.282 4.247 4.527 0.004 0.000 0.297 300 F C 2.221 178.150 175.800 0.214 0.000 1.121 300 F CA 1.798 59.883 58.000 0.143 0.000 1.199 300 F CB -0.574 38.533 39.000 0.178 0.000 0.968 300 F HN -0.004 nan 8.300 nan 0.000 0.478 301 F N 0.603 120.848 119.950 0.493 0.000 2.234 301 F HA -0.011 4.519 4.527 0.004 0.000 0.299 301 F C 2.272 178.170 175.800 0.163 0.000 1.087 301 F CA 1.090 59.315 58.000 0.375 0.000 1.340 301 F CB -0.580 38.722 39.000 0.504 0.000 1.031 301 F HN 0.033 nan 8.300 nan 0.000 0.500 302 G N -0.647 108.225 108.800 0.121 0.000 2.679 302 G HA2 -0.082 3.880 3.960 0.004 0.000 0.212 302 G HA3 -0.082 3.880 3.960 0.004 0.000 0.212 302 G C 1.606 176.458 174.900 -0.080 0.000 1.137 302 G CA 0.498 45.578 45.100 -0.032 0.000 0.787 302 G HN 0.486 nan 8.290 nan 0.000 0.534 303 A N 0.490 123.250 122.820 -0.099 0.000 2.066 303 A HA 0.550 4.873 4.320 0.004 0.000 0.218 303 A C 1.800 179.287 177.584 -0.161 0.000 1.157 303 A CA 0.929 52.883 52.037 -0.138 0.000 0.670 303 A CB -0.314 18.563 19.000 -0.206 0.000 0.804 303 A HN 0.747 nan 8.150 nan 0.000 0.453 304 A N 1.215 123.916 122.820 -0.197 0.000 2.515 304 A HA 0.471 4.793 4.320 0.004 0.000 0.263 304 A C 0.550 178.052 177.584 -0.136 0.000 1.096 304 A CA 0.127 52.052 52.037 -0.186 0.000 0.769 304 A CB -0.354 18.491 19.000 -0.257 0.000 1.040 304 A HN 0.735 nan 8.150 nan 0.000 0.505 305 R N 1.642 122.086 120.500 -0.092 0.000 2.634 305 R HA 0.356 4.698 4.340 0.004 0.000 0.263 305 R C -1.388 174.892 176.300 -0.034 0.000 1.060 305 R CA -0.874 55.196 56.100 -0.051 0.000 0.898 305 R CB 0.745 31.013 30.300 -0.054 0.000 1.253 305 R HN 0.498 nan 8.270 nan 0.000 0.461 306 N N 1.489 120.186 118.700 -0.005 0.000 2.422 306 N HA 0.228 4.970 4.740 0.004 0.000 0.264 306 N C -0.803 174.695 175.510 -0.021 0.000 1.063 306 N CA -0.368 52.677 53.050 -0.007 0.000 0.959 306 N CB 1.527 40.022 38.487 0.014 0.000 1.087 306 N HN 0.469 nan 8.380 nan 0.000 0.483 307 V N 3.524 123.421 119.914 -0.027 0.000 2.607 307 V HA 0.106 4.228 4.120 0.004 0.000 0.289 307 V C 1.607 177.686 176.094 -0.025 0.000 1.053 307 V CA -0.362 61.920 62.300 -0.029 0.000 0.996 307 V CB 1.345 33.147 31.823 -0.035 0.000 0.995 307 V HN 0.822 nan 8.190 nan 0.000 0.476 308 E N 3.120 123.305 120.200 -0.024 0.000 2.046 308 E HA -0.143 4.209 4.350 0.004 0.000 0.190 308 E C 1.265 177.852 176.600 -0.021 0.000 0.982 308 E CA 1.053 57.440 56.400 -0.022 0.000 0.800 308 E CB 0.219 29.906 29.700 -0.021 0.000 0.756 308 E HN 0.853 nan 8.360 nan 0.000 0.449 309 E N 0.359 120.546 120.200 -0.022 0.000 2.320 309 E HA 0.184 4.536 4.350 0.004 0.000 0.189 309 E C 0.185 176.772 176.600 -0.022 0.000 1.100 309 E CA 0.467 56.854 56.400 -0.021 0.000 1.009 309 E CB 0.335 30.021 29.700 -0.023 0.000 1.145 309 E HN 0.286 nan 8.360 nan 0.000 0.454 310 G N -0.408 108.380 108.800 -0.021 0.000 3.055 310 G HA2 0.331 4.293 3.960 0.004 0.000 0.685 310 G HA3 0.331 4.293 3.960 0.004 0.000 0.685 310 G C 0.156 175.045 174.900 -0.019 0.000 1.212 310 G CA -0.266 44.824 45.100 -0.018 0.000 0.822 310 G HN 0.843 nan 8.290 nan 0.000 0.610 311 G N -0.164 108.626 108.800 -0.017 0.000 2.728 311 G HA2 0.498 4.460 3.960 0.004 0.000 0.294 311 G HA3 0.498 4.460 3.960 0.004 0.000 0.294 311 G C 0.221 175.106 174.900 -0.025 0.000 1.342 311 G CA 0.757 45.846 45.100 -0.018 0.000 0.866 311 G HN 3.051 nan 8.290 nan 0.000 0.534 312 S N -1.895 113.787 115.700 -0.029 0.000 2.567 312 S HA 0.704 5.177 4.470 0.004 0.000 0.270 312 S C -1.433 173.140 174.600 -0.045 0.000 1.152 312 S CA -0.133 58.045 58.200 -0.036 0.000 0.835 312 S CB 2.010 65.192 63.200 -0.030 0.000 1.115 312 S HN 2.264 nan 8.310 nan 0.000 0.459 313 L N 2.116 123.304 121.223 -0.058 0.000 2.349 313 L HA 0.821 5.163 4.340 0.004 0.000 0.278 313 L C -0.349 176.474 176.870 -0.078 0.000 0.996 313 L CA 0.250 55.047 54.840 -0.073 0.000 0.825 313 L CB 1.721 43.720 42.059 -0.101 0.000 1.243 313 L HN 1.108 nan 8.230 nan 0.000 0.412 314 T N 4.233 118.748 114.554 -0.065 0.000 2.812 314 T HA 0.722 5.074 4.350 0.004 0.000 0.282 314 T C -0.498 174.179 174.700 -0.037 0.000 0.990 314 T CA -0.411 61.648 62.100 -0.067 0.000 0.960 314 T CB 0.654 69.486 68.868 -0.061 0.000 0.948 314 T HN 0.477 nan 8.240 nan 0.000 0.438 315 I N 5.257 125.808 120.570 -0.033 0.000 2.411 315 I HA 0.378 4.551 4.170 0.004 0.000 0.284 315 I C -0.439 175.778 176.117 0.167 0.000 1.012 315 I CA -1.036 60.314 61.300 0.084 0.000 1.119 315 I CB 1.582 39.665 38.000 0.138 0.000 1.261 315 I HN 0.539 nan 8.210 nan 0.000 0.448 316 I N 6.004 126.666 120.570 0.153 0.000 2.310 316 I HA 0.485 4.657 4.170 0.004 0.000 0.287 316 I C 0.532 176.747 176.117 0.164 0.000 1.073 316 I CA -0.212 61.181 61.300 0.156 0.000 1.216 316 I CB 0.638 38.687 38.000 0.082 0.000 1.415 316 I HN 0.509 nan 8.210 nan 0.000 0.480 317 A N 4.995 127.939 122.820 0.207 0.000 2.325 317 A HA 0.774 5.096 4.320 0.004 0.000 0.333 317 A C 0.415 177.970 177.584 -0.049 0.000 1.155 317 A CA -0.466 51.607 52.037 0.061 0.000 0.814 317 A CB 0.919 19.914 19.000 -0.008 0.000 1.206 317 A HN 0.680 nan 8.150 nan 0.000 0.482 318 T N -0.459 114.043 114.554 -0.086 0.000 2.882 318 T HA 0.651 5.003 4.350 0.004 0.000 0.287 318 T C -0.084 174.505 174.700 -0.185 0.000 0.992 318 T CA 0.052 62.085 62.100 -0.112 0.000 1.076 318 T CB 1.396 70.213 68.868 -0.085 0.000 0.961 318 T HN 1.483 nan 8.240 nan 0.000 0.490 319 A N 4.136 126.844 122.820 -0.187 0.000 2.285 319 A HA 0.627 4.949 4.320 0.004 0.000 0.310 319 A C 0.018 177.461 177.584 -0.235 0.000 1.266 319 A CA -0.928 50.983 52.037 -0.210 0.000 0.832 319 A CB 0.277 19.204 19.000 -0.122 0.000 1.163 319 A HN 0.932 nan 8.150 nan 0.000 0.499 320 L N 3.110 124.211 121.223 -0.203 0.000 2.410 320 L HA 0.411 4.754 4.340 0.004 0.000 0.273 320 L C 0.143 176.873 176.870 -0.232 0.000 1.152 320 L CA 0.312 55.039 54.840 -0.188 0.000 0.855 320 L CB 0.676 42.652 42.059 -0.137 0.000 1.129 320 L HN 0.707 nan 8.230 nan 0.000 0.463 321 I N 1.715 122.141 120.570 -0.240 0.000 3.145 321 I HA 0.282 4.454 4.170 0.004 0.000 0.313 321 I C -0.523 175.510 176.117 -0.139 0.000 1.122 321 I CA -0.437 60.712 61.300 -0.251 0.000 0.987 321 I CB 1.935 39.694 38.000 -0.401 0.000 1.236 321 I HN 0.625 nan 8.210 nan 0.000 0.453 322 D N 2.867 123.208 120.400 -0.099 0.000 2.686 322 D HA -0.155 4.487 4.640 0.004 0.000 0.235 322 D C 0.614 176.883 176.300 -0.052 0.000 1.160 322 D CA 1.202 55.167 54.000 -0.058 0.000 0.645 322 D CB -0.866 39.904 40.800 -0.049 0.000 1.039 322 D HN 0.647 nan 8.370 nan 0.000 0.423 323 T N -1.277 113.245 114.554 -0.053 0.000 3.060 323 T HA 0.323 4.675 4.350 0.004 0.000 0.249 323 T C 1.510 176.189 174.700 -0.035 0.000 1.079 323 T CA 0.474 62.545 62.100 -0.049 0.000 1.013 323 T CB 0.662 69.496 68.868 -0.057 0.000 0.975 323 T HN 0.558 nan 8.240 nan 0.000 0.518 324 G N 1.850 110.635 108.800 -0.026 0.000 2.246 324 G HA2 -0.213 3.749 3.960 0.004 0.000 0.273 324 G HA3 -0.213 3.749 3.960 0.004 0.000 0.273 324 G C 0.150 175.042 174.900 -0.013 0.000 1.055 324 G CA 0.378 45.468 45.100 -0.017 0.000 0.851 324 G HN 0.690 nan 8.290 nan 0.000 0.500 325 S N -0.630 115.063 115.700 -0.012 0.000 2.721 325 S HA 0.533 5.005 4.470 0.004 0.000 0.264 325 S C 1.471 176.074 174.600 0.005 0.000 1.161 325 S CA -0.174 58.022 58.200 -0.006 0.000 1.113 325 S CB 0.613 63.804 63.200 -0.014 0.000 1.079 325 S HN 0.191 nan 8.310 nan 0.000 0.479 326 K N 3.245 123.653 120.400 0.012 0.000 2.144 326 K HA -0.192 4.130 4.320 0.004 0.000 0.209 326 K C 1.734 178.353 176.600 0.032 0.000 1.047 326 K CA 1.724 58.025 56.287 0.024 0.000 0.927 326 K CB -0.336 32.178 32.500 0.023 0.000 0.716 326 K HN 0.731 nan 8.250 nan 0.000 0.454 327 M N 0.900 120.515 119.600 0.026 0.000 2.117 327 M HA -0.210 4.272 4.480 0.004 0.000 0.262 327 M C 1.060 177.382 176.300 0.036 0.000 1.065 327 M CA 1.787 57.106 55.300 0.032 0.000 1.114 327 M CB -0.092 32.523 32.600 0.025 0.000 1.361 327 M HN -0.001 nan 8.290 nan 0.000 0.408 328 D N 0.048 120.459 120.400 0.018 0.000 2.144 328 D HA -0.170 4.472 4.640 0.004 0.000 0.199 328 D C 1.991 178.320 176.300 0.048 0.000 0.984 328 D CA 1.047 55.053 54.000 0.010 0.000 0.834 328 D CB -0.151 40.634 40.800 -0.024 0.000 0.955 328 D HN 0.339 nan 8.370 nan 0.000 0.465 329 E N -0.006 120.229 120.200 0.059 0.000 2.107 329 E HA -0.062 4.290 4.350 0.004 0.000 0.191 329 E C 2.266 178.954 176.600 0.146 0.000 0.982 329 E CA 0.288 56.754 56.400 0.109 0.000 0.809 329 E CB 0.035 29.782 29.700 0.078 0.000 0.756 329 E HN 0.163 nan 8.360 nan 0.000 0.459 330 V N 1.361 121.336 119.914 0.102 0.000 2.379 330 V HA -0.208 3.914 4.120 0.004 0.000 0.245 330 V C 2.424 178.591 176.094 0.123 0.000 1.044 330 V CA 1.136 63.493 62.300 0.095 0.000 1.036 330 V CB -0.405 31.459 31.823 0.068 0.000 0.664 330 V HN 0.187 nan 8.190 nan 0.000 0.453 331 I N -0.740 119.911 120.570 0.136 0.000 2.208 331 I HA -0.317 3.855 4.170 0.004 0.000 0.245 331 I C 2.433 178.710 176.117 0.266 0.000 1.097 331 I CA 2.093 63.504 61.300 0.185 0.000 1.363 331 I CB -0.424 37.639 38.000 0.106 0.000 1.051 331 I HN 0.388 nan 8.210 nan 0.000 0.413 332 Y N 1.783 122.129 120.300 0.077 0.000 2.242 332 Y HA -0.200 4.352 4.550 0.003 0.000 0.291 332 Y C 2.458 178.436 175.900 0.129 0.000 1.137 332 Y CA 1.396 59.539 58.100 0.073 0.000 1.181 332 Y CB -0.165 38.302 38.460 0.012 0.000 0.989 332 Y HN 0.118 nan 8.280 nan 0.000 0.527 333 E N 0.327 120.519 120.200 -0.013 0.000 2.110 333 E HA -0.179 4.174 4.350 0.004 0.000 0.193 333 E C 1.792 178.347 176.600 -0.076 0.000 0.988 333 E CA 1.291 57.631 56.400 -0.101 0.000 0.804 333 E CB -0.126 29.576 29.700 0.004 0.000 0.745 333 E HN 0.622 nan 8.360 nan 0.000 0.458 334 E N -0.555 119.654 120.200 0.014 0.000 2.427 334 E HA -0.046 4.306 4.350 0.004 0.000 0.196 334 E C 0.872 177.393 176.600 -0.132 0.000 1.028 334 E CA 0.263 56.642 56.400 -0.035 0.000 0.864 334 E CB -0.077 29.618 29.700 -0.007 0.000 0.813 334 E HN 0.249 nan 8.360 nan 0.000 0.514 335 F N 0.860 120.751 119.950 -0.099 0.000 2.647 335 F HA 0.184 4.713 4.527 0.003 0.000 0.300 335 F C 0.619 176.354 175.800 -0.108 0.000 1.106 335 F CA -0.258 57.703 58.000 -0.065 0.000 1.313 335 F CB 0.488 39.445 39.000 -0.071 0.000 1.007 335 F HN -0.374 nan 8.300 nan 0.000 0.536 336 K N 0.328 120.684 120.400 -0.073 0.000 2.378 336 K HA 0.308 4.630 4.320 0.004 0.000 0.288 336 K C 1.202 177.802 176.600 -0.001 0.000 1.057 336 K CA 0.732 56.962 56.287 -0.096 0.000 0.971 336 K CB 0.313 32.727 32.500 -0.144 0.000 0.975 336 K HN 0.382 nan 8.250 nan 0.000 0.475 337 G N 2.261 111.094 108.800 0.055 0.000 2.189 337 G HA2 -0.360 3.603 3.960 0.004 0.000 0.267 337 G HA3 -0.360 3.603 3.960 0.004 0.000 0.267 337 G C 0.956 175.908 174.900 0.086 0.000 0.975 337 G CA 0.999 46.140 45.100 0.069 0.000 0.644 337 G HN 0.710 nan 8.290 nan 0.000 0.537 338 T N -1.551 113.080 114.554 0.128 0.000 2.904 338 T HA 0.348 4.700 4.350 0.004 0.000 0.267 338 T C 1.647 176.466 174.700 0.199 0.000 1.059 338 T CA 1.359 63.550 62.100 0.152 0.000 1.137 338 T CB 0.093 69.070 68.868 0.181 0.000 0.879 338 T HN 1.437 nan 8.240 nan 0.000 0.467 339 G N 1.889 110.881 108.800 0.320 0.000 2.444 339 G HA2 0.406 4.368 3.960 0.004 0.000 0.268 339 G HA3 0.406 4.368 3.960 0.004 0.000 0.268 339 G C 0.265 175.242 174.900 0.128 0.000 1.203 339 G CA -0.708 44.540 45.100 0.247 0.000 0.835 339 G HN 0.494 nan 8.290 nan 0.000 0.543 340 N N -0.012 118.724 118.700 0.060 0.000 2.270 340 N HA 0.150 4.892 4.740 0.004 0.000 0.198 340 N C 0.286 175.844 175.510 0.080 0.000 1.117 340 N CA -0.125 52.989 53.050 0.107 0.000 0.845 340 N CB 0.702 39.319 38.487 0.216 0.000 0.980 340 N HN 0.400 nan 8.380 nan 0.000 0.486 341 M N 1.053 120.682 119.600 0.048 0.000 2.325 341 M HA 0.241 4.723 4.480 0.004 0.000 0.285 341 M C -2.207 174.150 176.300 0.095 0.000 1.119 341 M CA -0.178 55.151 55.300 0.047 0.000 0.959 341 M CB 2.188 34.767 32.600 -0.034 0.000 1.737 341 M HN 0.299 nan 8.290 nan 0.000 0.486 342 E N 4.081 124.346 120.200 0.109 0.000 2.272 342 E HA 0.694 5.046 4.350 0.004 0.000 0.269 342 E C -1.963 174.715 176.600 0.130 0.000 0.877 342 E CA -1.083 55.391 56.400 0.124 0.000 0.755 342 E CB 3.147 32.953 29.700 0.177 0.000 1.192 342 E HN 0.591 nan 8.360 nan 0.000 0.422 343 L N 2.557 123.825 121.223 0.074 0.000 2.372 343 L HA 0.439 4.781 4.340 0.004 0.000 0.274 343 L C -1.646 175.244 176.870 0.033 0.000 0.988 343 L CA -0.372 54.523 54.840 0.091 0.000 0.833 343 L CB 1.245 43.340 42.059 0.060 0.000 1.236 343 L HN 0.643 nan 8.230 nan 0.000 0.410 344 H N 4.699 123.792 119.070 0.038 0.000 2.467 344 H HA 0.631 5.189 4.556 0.004 0.000 0.331 344 H C -0.847 174.500 175.328 0.031 0.000 1.120 344 H CA -0.123 55.943 56.048 0.031 0.000 1.270 344 H CB 1.403 31.186 29.762 0.034 0.000 1.466 344 H HN 0.516 nan 8.280 nan 0.000 0.504 345 L N 2.070 123.351 121.223 0.098 0.000 2.319 345 L HA 0.311 4.653 4.340 0.004 0.000 0.281 345 L C 0.135 177.044 176.870 0.063 0.000 1.005 345 L CA -0.642 54.243 54.840 0.074 0.000 0.828 345 L CB 1.591 43.676 42.059 0.044 0.000 1.227 345 L HN 0.487 nan 8.230 nan 0.000 0.415 346 S N 2.102 117.838 115.700 0.060 0.000 2.537 346 S HA 0.239 4.711 4.470 0.004 0.000 0.275 346 S C 1.127 175.730 174.600 0.004 0.000 1.272 346 S CA -0.392 57.830 58.200 0.037 0.000 1.050 346 S CB 1.269 64.489 63.200 0.034 0.000 0.961 346 S HN 0.728 nan 8.310 nan 0.000 0.496 347 R N 3.328 123.827 120.500 -0.001 0.000 2.081 347 R HA -0.052 4.290 4.340 0.004 0.000 0.235 347 R C 1.895 178.178 176.300 -0.029 0.000 1.131 347 R CA 1.791 57.882 56.100 -0.014 0.000 0.960 347 R CB -0.131 30.162 30.300 -0.012 0.000 0.856 347 R HN 0.661 nan 8.270 nan 0.000 0.436 348 K N 0.070 120.454 120.400 -0.027 0.000 2.057 348 K HA -0.082 4.240 4.320 0.004 0.000 0.206 348 K C 1.967 178.528 176.600 -0.064 0.000 1.050 348 K CA 1.260 57.525 56.287 -0.037 0.000 0.935 348 K CB -0.051 32.433 32.500 -0.026 0.000 0.715 348 K HN 0.220 nan 8.250 nan 0.000 0.439 349 I N 0.999 121.527 120.570 -0.070 0.000 2.315 349 I HA -0.161 4.011 4.170 0.004 0.000 0.248 349 I C 2.410 178.392 176.117 -0.224 0.000 1.117 349 I CA 1.171 62.403 61.300 -0.114 0.000 1.404 349 I CB -1.524 36.429 38.000 -0.078 0.000 1.071 349 I HN 0.025 nan 8.210 nan 0.000 0.419 350 A N 0.706 123.409 122.820 -0.194 0.000 2.015 350 A HA -0.144 4.179 4.320 0.004 0.000 0.219 350 A C 2.279 179.742 177.584 -0.202 0.000 1.163 350 A CA 1.090 52.971 52.037 -0.260 0.000 0.646 350 A CB -0.452 18.502 19.000 -0.077 0.000 0.806 350 A HN 0.461 nan 8.150 nan 0.000 0.448 351 E N -0.571 119.556 120.200 -0.121 0.000 2.072 351 E HA -0.147 4.205 4.350 0.004 0.000 0.190 351 E C 1.734 178.283 176.600 -0.085 0.000 0.982 351 E CA 1.083 57.438 56.400 -0.075 0.000 0.803 351 E CB -0.075 29.596 29.700 -0.048 0.000 0.755 351 E HN 0.426 nan 8.360 nan 0.000 0.453 352 K N 1.002 121.337 120.400 -0.108 0.000 2.585 352 K HA -0.064 4.258 4.320 0.004 0.000 0.194 352 K C -0.263 176.267 176.600 -0.117 0.000 1.037 352 K CA 0.308 56.539 56.287 -0.093 0.000 0.964 352 K CB -0.125 32.323 32.500 -0.087 0.000 0.787 352 K HN 0.004 nan 8.250 nan 0.000 0.488 353 R N -0.805 119.584 120.500 -0.186 0.000 3.267 353 R HA -0.136 4.206 4.340 0.004 0.000 0.254 353 R C -1.353 174.778 176.300 -0.281 0.000 0.993 353 R CA 0.454 56.434 56.100 -0.199 0.000 0.670 353 R CB -2.205 28.104 30.300 0.016 0.000 1.125 353 R HN -0.047 nan 8.270 nan 0.000 0.434 354 V N 1.747 121.325 119.914 -0.560 0.000 2.540 354 V HA 0.675 4.797 4.120 0.004 0.000 0.302 354 V C -0.222 175.436 176.094 -0.726 0.000 1.035 354 V CA -0.458 61.604 62.300 -0.396 0.000 0.873 354 V CB 1.772 33.472 31.823 -0.205 0.000 0.992 354 V HN 0.174 nan 8.190 nan 0.000 0.428 355 F N 4.795 124.755 119.950 0.017 0.000 2.565 355 F HA 0.679 5.208 4.527 0.004 0.000 0.313 355 F C -1.980 173.835 175.800 0.024 0.000 1.091 355 F CA -2.044 55.968 58.000 0.020 0.000 0.915 355 F CB 2.048 41.056 39.000 0.013 0.000 1.208 355 F HN 0.331 nan 8.300 nan 0.000 0.453 356 P HA 0.265 nan 4.420 nan 0.000 0.286 356 P C -0.284 177.065 177.300 0.081 0.000 1.293 356 P CA -0.235 62.994 63.100 0.214 0.000 0.770 356 P CB 0.910 32.712 31.700 0.169 0.000 1.206 357 A N -0.572 122.294 122.820 0.076 0.000 2.348 357 A HA 0.223 4.545 4.320 0.004 0.000 0.224 357 A C 1.139 178.764 177.584 0.068 0.000 1.227 357 A CA -0.251 51.797 52.037 0.017 0.000 0.885 357 A CB -0.862 18.134 19.000 -0.007 0.000 0.933 357 A HN 0.447 nan 8.150 nan 0.000 0.506 358 I N 1.997 122.632 120.570 0.108 0.000 3.045 358 I HA -0.134 4.038 4.170 0.004 0.000 0.306 358 I C 0.118 176.323 176.117 0.147 0.000 1.232 358 I CA 0.384 61.766 61.300 0.137 0.000 1.415 358 I CB 0.226 38.325 38.000 0.165 0.000 1.364 358 I HN 0.228 nan 8.210 nan 0.000 0.538 359 D N 6.850 127.331 120.400 0.134 0.000 2.367 359 D HA -0.090 4.552 4.640 0.004 0.000 0.255 359 D C 0.731 177.109 176.300 0.129 0.000 1.300 359 D CA 0.110 54.177 54.000 0.112 0.000 0.959 359 D CB 0.415 41.251 40.800 0.060 0.000 1.064 359 D HN 0.493 nan 8.370 nan 0.000 0.509 360 Y N 4.901 125.229 120.300 0.047 0.000 2.224 360 Y HA -0.237 4.315 4.550 0.004 0.000 0.289 360 Y C 1.839 177.762 175.900 0.039 0.000 1.146 360 Y CA 1.462 59.594 58.100 0.054 0.000 1.182 360 Y CB 0.127 38.623 38.460 0.061 0.000 0.983 360 Y HN 0.427 nan 8.280 nan 0.000 0.524 361 N N 0.157 118.940 118.700 0.138 0.000 2.149 361 N HA -0.164 4.578 4.740 0.004 0.000 0.188 361 N C 1.739 177.228 175.510 -0.033 0.000 1.019 361 N CA 1.722 54.814 53.050 0.071 0.000 0.857 361 N CB -0.298 38.252 38.487 0.105 0.000 0.997 361 N HN 0.475 nan 8.380 nan 0.000 0.426 362 R N 0.173 120.622 120.500 -0.085 0.000 2.156 362 R HA 0.211 4.553 4.340 0.004 0.000 0.207 362 R C 0.545 176.771 176.300 -0.124 0.000 1.040 362 R CA 0.023 56.010 56.100 -0.188 0.000 1.013 362 R CB 0.098 30.126 30.300 -0.452 0.000 0.931 362 R HN -0.038 nan 8.270 nan 0.000 0.465 363 S N 0.187 115.854 115.700 -0.055 0.000 2.562 363 S HA 0.446 4.918 4.470 0.004 0.000 0.281 363 S C 0.316 174.872 174.600 -0.074 0.000 1.333 363 S CA 0.218 58.432 58.200 0.023 0.000 1.052 363 S CB 1.452 64.663 63.200 0.018 0.000 0.884 363 S HN 0.519 nan 8.310 nan 0.000 0.506 364 G N 0.461 109.257 108.800 -0.008 0.000 2.325 364 G HA2 0.442 4.404 3.960 0.004 0.000 0.297 364 G HA3 0.442 4.404 3.960 0.004 0.000 0.297 364 G C -1.142 173.779 174.900 0.036 0.000 1.448 364 G CA -0.464 44.625 45.100 -0.019 0.000 0.838 364 G HN 0.744 nan 8.290 nan 0.000 0.579 365 T N -0.675 113.905 114.554 0.043 0.000 2.906 365 T HA 0.705 5.057 4.350 0.004 0.000 0.295 365 T C -0.097 174.658 174.700 0.091 0.000 1.075 365 T CA -0.605 61.541 62.100 0.076 0.000 1.005 365 T CB 1.360 70.277 68.868 0.080 0.000 1.136 365 T HN 0.607 nan 8.240 nan 0.000 0.498 366 R N 2.336 122.914 120.500 0.131 0.000 2.490 366 R HA 0.345 4.687 4.340 0.004 0.000 0.278 366 R C 0.213 176.552 176.300 0.066 0.000 1.069 366 R CA -0.710 55.448 56.100 0.096 0.000 1.080 366 R CB 0.453 30.815 30.300 0.104 0.000 1.030 366 R HN 0.664 nan 8.270 nan 0.000 0.491 367 K N 1.313 121.707 120.400 -0.011 0.000 3.035 367 K HA -0.259 4.063 4.320 0.004 0.000 0.262 367 K C 0.592 177.179 176.600 -0.022 0.000 1.024 367 K CA 0.931 57.182 56.287 -0.060 0.000 0.748 367 K CB -1.044 31.360 32.500 -0.160 0.000 1.247 367 K HN 0.781 nan 8.250 nan 0.000 0.482 368 E N 1.213 121.421 120.200 0.014 0.000 2.273 368 E HA -0.215 4.137 4.350 0.004 0.000 0.198 368 E C 1.674 178.280 176.600 0.011 0.000 1.002 368 E CA 1.520 57.940 56.400 0.033 0.000 0.828 368 E CB 0.205 29.927 29.700 0.037 0.000 0.747 368 E HN 0.481 nan 8.360 nan 0.000 0.491 369 E N 0.164 120.352 120.200 -0.019 0.000 2.482 369 E HA -0.142 4.210 4.350 0.004 0.000 0.196 369 E C 1.580 178.164 176.600 -0.027 0.000 1.047 369 E CA 0.498 56.880 56.400 -0.030 0.000 0.869 369 E CB 0.030 29.696 29.700 -0.056 0.000 0.836 369 E HN 0.413 nan 8.360 nan 0.000 0.520 370 L N -0.129 121.079 121.223 -0.026 0.000 2.609 370 L HA 0.192 4.534 4.340 0.004 0.000 0.230 370 L C 2.188 179.057 176.870 -0.001 0.000 1.087 370 L CA 0.008 54.833 54.840 -0.025 0.000 0.874 370 L CB -0.034 41.995 42.059 -0.050 0.000 1.114 370 L HN 0.006 nan 8.230 nan 0.000 0.488 371 L N -0.259 120.975 121.223 0.018 0.000 2.418 371 L HA 0.081 4.423 4.340 0.004 0.000 0.218 371 L C 0.871 177.762 176.870 0.035 0.000 1.125 371 L CA 0.463 55.327 54.840 0.039 0.000 0.835 371 L CB -0.350 41.749 42.059 0.067 0.000 0.953 371 L HN 0.291 nan 8.230 nan 0.000 0.454 372 T N -3.502 111.069 114.554 0.028 0.000 2.916 372 T HA 0.499 4.851 4.350 0.004 0.000 0.292 372 T C 0.024 174.735 174.700 0.017 0.000 1.055 372 T CA -0.709 61.408 62.100 0.030 0.000 1.009 372 T CB 1.774 70.665 68.868 0.037 0.000 1.118 372 T HN 0.040 nan 8.240 nan 0.000 0.497 373 T N -0.112 114.454 114.554 0.020 0.000 2.882 373 T HA 0.263 4.615 4.350 0.004 0.000 0.287 373 T C 1.259 175.965 174.700 0.009 0.000 1.014 373 T CA -0.749 61.358 62.100 0.012 0.000 1.049 373 T CB 0.808 69.686 68.868 0.016 0.000 1.001 373 T HN 0.677 nan 8.240 nan 0.000 0.525 374 Q N 0.135 119.935 119.800 0.002 0.000 2.234 374 Q HA -0.177 4.165 4.340 0.004 0.000 0.206 374 Q C 1.915 177.919 176.000 0.007 0.000 0.980 374 Q CA 1.601 57.402 55.803 -0.004 0.000 0.869 374 Q CB -0.115 28.618 28.738 -0.009 0.000 0.912 374 Q HN 0.739 nan 8.270 nan 0.000 0.436 375 E N 0.693 120.902 120.200 0.015 0.000 2.028 375 E HA -0.168 4.185 4.350 0.004 0.000 0.190 375 E C 1.711 178.325 176.600 0.024 0.000 0.984 375 E CA 1.013 57.427 56.400 0.024 0.000 0.800 375 E CB -0.001 29.716 29.700 0.028 0.000 0.758 375 E HN 0.318 nan 8.360 nan 0.000 0.448 376 E N 0.110 120.326 120.200 0.027 0.000 2.047 376 E HA -0.189 4.163 4.350 0.004 0.000 0.191 376 E C 2.094 178.713 176.600 0.032 0.000 0.987 376 E CA 0.817 57.236 56.400 0.032 0.000 0.799 376 E CB -0.082 29.643 29.700 0.041 0.000 0.752 376 E HN 0.155 nan 8.360 nan 0.000 0.449 377 L N 1.355 122.598 121.223 0.033 0.000 2.012 377 L HA -0.241 4.101 4.340 0.004 0.000 0.210 377 L C 2.515 179.426 176.870 0.068 0.000 1.073 377 L CA 2.119 56.985 54.840 0.043 0.000 0.748 377 L CB -0.541 41.525 42.059 0.011 0.000 0.891 377 L HN 0.149 nan 8.230 nan 0.000 0.431 378 Q N -0.344 119.480 119.800 0.040 0.000 2.167 378 Q HA -0.219 4.124 4.340 0.004 0.000 0.202 378 Q C 2.245 178.270 176.000 0.041 0.000 0.970 378 Q CA 1.621 57.465 55.803 0.067 0.000 0.855 378 Q CB -0.295 28.464 28.738 0.035 0.000 0.911 378 Q HN 0.391 nan 8.270 nan 0.000 0.438 379 K N 0.449 120.822 120.400 -0.045 0.000 1.985 379 K HA -0.151 4.171 4.320 0.004 0.000 0.210 379 K C 1.948 178.350 176.600 -0.330 0.000 1.047 379 K CA 1.956 58.099 56.287 -0.240 0.000 0.932 379 K CB -0.396 32.024 32.500 -0.134 0.000 0.716 379 K HN 0.539 nan 8.250 nan 0.000 0.439 380 M N -1.179 118.369 119.600 -0.087 0.000 2.394 380 M HA -0.078 4.405 4.480 0.004 0.000 0.264 380 M C 2.126 178.474 176.300 0.080 0.000 1.073 380 M CA 1.121 56.423 55.300 0.004 0.000 1.111 380 M CB -0.758 31.904 32.600 0.103 0.000 1.401 380 M HN 0.249 nan 8.290 nan 0.000 0.448 381 W N 2.729 123.985 121.300 -0.074 0.000 2.381 381 W HA -0.154 4.508 4.660 0.004 0.000 0.301 381 W C 1.727 178.223 176.519 -0.039 0.000 1.205 381 W CA 1.054 58.376 57.345 -0.040 0.000 1.285 381 W CB -0.046 29.388 29.460 -0.043 0.000 1.133 381 W HN 0.205 nan 8.180 nan 0.000 0.521 382 I N 1.140 121.577 120.570 -0.221 0.000 2.315 382 I HA -0.298 3.875 4.170 0.004 0.000 0.248 382 I C 2.574 178.598 176.117 -0.155 0.000 1.117 382 I CA 0.951 62.090 61.300 -0.269 0.000 1.404 382 I CB -1.749 36.127 38.000 -0.208 0.000 1.071 382 I HN 0.084 nan 8.210 nan 0.000 0.419 383 L N 0.824 121.965 121.223 -0.137 0.000 2.191 383 L HA -0.188 4.154 4.340 0.004 0.000 0.212 383 L C 2.632 179.533 176.870 0.051 0.000 1.103 383 L CA 1.539 56.432 54.840 0.089 0.000 0.769 383 L CB -0.467 41.658 42.059 0.110 0.000 0.908 383 L HN 0.197 nan 8.230 nan 0.000 0.438 384 R N 0.198 120.691 120.500 -0.012 0.000 2.066 384 R HA -0.111 4.232 4.340 0.004 0.000 0.232 384 R C 2.227 178.442 176.300 -0.142 0.000 1.131 384 R CA 1.338 57.449 56.100 0.019 0.000 0.955 384 R CB -0.020 30.222 30.300 -0.097 0.000 0.851 384 R HN 0.233 nan 8.270 nan 0.000 0.432 385 K N -0.251 119.922 120.400 -0.377 0.000 2.442 385 K HA -0.093 4.229 4.320 0.004 0.000 0.198 385 K C 1.437 177.971 176.600 -0.111 0.000 1.042 385 K CA 0.697 56.798 56.287 -0.310 0.000 0.958 385 K CB 0.055 32.279 32.500 -0.461 0.000 0.766 385 K HN 0.177 nan 8.250 nan 0.000 0.474 386 I N 0.342 120.869 120.570 -0.071 0.000 3.427 386 I HA -0.043 4.130 4.170 0.004 0.000 0.288 386 I C 1.432 177.459 176.117 -0.151 0.000 1.249 386 I CA 0.667 61.935 61.300 -0.054 0.000 1.421 386 I CB 0.401 38.438 38.000 0.062 0.000 1.086 386 I HN 0.003 nan 8.210 nan 0.000 0.448 387 I N -1.588 118.925 120.570 -0.095 0.000 4.057 387 I HA -0.032 4.141 4.170 0.004 0.000 0.334 387 I C 2.182 178.289 176.117 -0.017 0.000 1.308 387 I CA 0.092 61.310 61.300 -0.137 0.000 1.125 387 I CB -0.577 37.366 38.000 -0.096 0.000 1.034 387 I HN 0.209 nan 8.210 nan 0.000 0.401 388 H N 3.827 122.850 119.070 -0.078 0.000 2.289 388 H HA -0.173 4.385 4.556 0.004 0.000 0.294 388 H C -0.610 174.681 175.328 -0.061 0.000 1.095 388 H CA 2.189 58.204 56.048 -0.054 0.000 1.256 388 H CB -0.608 29.108 29.762 -0.077 0.000 1.359 388 H HN 0.176 nan 8.280 nan 0.000 0.487 389 P HA 0.027 nan 4.420 nan 0.000 0.236 389 P C 0.261 177.447 177.300 -0.189 0.000 1.177 389 P CA 0.505 63.421 63.100 -0.306 0.000 0.773 389 P CB 0.006 31.561 31.700 -0.242 0.000 0.878 390 M N -0.187 119.316 119.600 -0.161 0.000 2.240 390 M HA 0.262 4.744 4.480 0.004 0.000 0.333 390 M C 1.200 177.448 176.300 -0.087 0.000 1.110 390 M CA -0.114 55.101 55.300 -0.142 0.000 1.173 390 M CB 0.241 32.724 32.600 -0.194 0.000 1.458 390 M HN -0.074 nan 8.290 nan 0.000 0.458 391 G N 1.035 109.793 108.800 -0.070 0.000 2.667 391 G HA2 0.085 4.047 3.960 0.004 0.000 0.250 391 G HA3 0.085 4.047 3.960 0.004 0.000 0.250 391 G C 0.391 175.278 174.900 -0.021 0.000 1.212 391 G CA -0.427 44.648 45.100 -0.042 0.000 0.874 391 G HN 0.906 nan 8.290 nan 0.000 0.561 392 E N -0.242 119.952 120.200 -0.010 0.000 2.023 392 E HA -0.235 4.117 4.350 0.004 0.000 0.196 392 E C 2.434 179.038 176.600 0.006 0.000 1.003 392 E CA 1.778 58.182 56.400 0.006 0.000 0.809 392 E CB -0.267 29.435 29.700 0.003 0.000 0.755 392 E HN 0.616 nan 8.360 nan 0.000 0.449 393 I N 0.250 120.816 120.570 -0.006 0.000 2.394 393 I HA -0.160 4.013 4.170 0.004 0.000 0.251 393 I C 1.621 177.739 176.117 0.002 0.000 1.136 393 I CA 1.418 62.712 61.300 -0.010 0.000 1.425 393 I CB -0.360 37.628 38.000 -0.021 0.000 1.079 393 I HN -0.144 nan 8.210 nan 0.000 0.425 394 D N 1.632 122.031 120.400 -0.002 0.000 2.219 394 D HA -0.094 4.549 4.640 0.004 0.000 0.205 394 D C 2.282 178.597 176.300 0.025 0.000 0.970 394 D CA 1.555 55.558 54.000 0.005 0.000 0.851 394 D CB 0.111 40.894 40.800 -0.029 0.000 0.943 394 D HN 0.539 nan 8.370 nan 0.000 0.488 395 A N 0.971 123.801 122.820 0.017 0.000 1.854 395 A HA -0.122 4.200 4.320 0.004 0.000 0.214 395 A C 2.148 179.779 177.584 0.079 0.000 1.192 395 A CA 1.006 53.062 52.037 0.033 0.000 0.611 395 A CB -0.285 18.742 19.000 0.045 0.000 0.832 395 A HN 0.039 nan 8.150 nan 0.000 0.442 396 M N -0.171 119.466 119.600 0.063 0.000 2.175 396 M HA -0.073 4.410 4.480 0.004 0.000 0.264 396 M C 1.894 178.226 176.300 0.053 0.000 1.063 396 M CA 1.311 56.645 55.300 0.056 0.000 1.119 396 M CB -1.436 31.189 32.600 0.041 0.000 1.377 396 M HN 0.535 nan 8.290 nan 0.000 0.415 397 E N -0.936 119.297 120.200 0.055 0.000 2.118 397 E HA -0.232 4.120 4.350 0.004 0.000 0.195 397 E C 1.811 178.451 176.600 0.067 0.000 0.992 397 E CA 1.131 57.559 56.400 0.047 0.000 0.804 397 E CB -0.287 29.439 29.700 0.042 0.000 0.741 397 E HN 0.376 nan 8.360 nan 0.000 0.458 398 F N 0.769 120.693 119.950 -0.044 0.000 2.269 398 F HA -0.156 4.373 4.527 0.004 0.000 0.301 398 F C 1.899 177.661 175.800 -0.064 0.000 1.082 398 F CA 0.929 58.897 58.000 -0.054 0.000 1.360 398 F CB 0.204 39.167 39.000 -0.061 0.000 1.041 398 F HN 0.021 nan 8.300 nan 0.000 0.512 399 L N -0.642 120.599 121.223 0.030 0.000 2.408 399 L HA -0.005 4.337 4.340 0.004 0.000 0.215 399 L C 2.081 178.918 176.870 -0.055 0.000 1.081 399 L CA 0.553 55.363 54.840 -0.050 0.000 0.840 399 L CB -0.452 41.579 42.059 -0.046 0.000 1.002 399 L HN 0.079 nan 8.230 nan 0.000 0.468 400 I N 0.724 121.278 120.570 -0.026 0.000 2.163 400 I HA -0.234 3.939 4.170 0.004 0.000 0.240 400 I C 1.975 178.065 176.117 -0.044 0.000 1.081 400 I CA 1.193 62.484 61.300 -0.015 0.000 1.353 400 I CB -1.202 36.803 38.000 0.009 0.000 1.054 400 I HN 0.283 nan 8.210 nan 0.000 0.407 401 N N 0.894 119.550 118.700 -0.074 0.000 2.309 401 N HA -0.145 4.597 4.740 0.004 0.000 0.182 401 N C 1.686 177.125 175.510 -0.119 0.000 1.018 401 N CA 1.052 54.049 53.050 -0.089 0.000 0.876 401 N CB -0.098 38.328 38.487 -0.101 0.000 0.972 401 N HN 0.399 nan 8.380 nan 0.000 0.434 402 K N -0.060 120.240 120.400 -0.168 0.000 2.166 402 K HA 0.185 4.507 4.320 0.004 0.000 0.201 402 K C 1.731 178.272 176.600 -0.098 0.000 1.052 402 K CA 0.378 56.560 56.287 -0.175 0.000 0.969 402 K CB 0.054 32.382 32.500 -0.286 0.000 0.761 402 K HN 0.101 nan 8.250 nan 0.000 0.459 403 L N 0.909 122.090 121.223 -0.069 0.000 2.093 403 L HA -0.042 4.300 4.340 0.004 0.000 0.208 403 L C 1.729 178.588 176.870 -0.018 0.000 1.085 403 L CA 0.450 55.275 54.840 -0.025 0.000 0.755 403 L CB -0.410 41.647 42.059 -0.004 0.000 0.904 403 L HN 0.097 nan 8.230 nan 0.000 0.435 404 A N -0.621 122.183 122.820 -0.025 0.000 2.711 404 A HA 0.201 4.523 4.320 0.004 0.000 0.242 404 A C 1.356 178.927 177.584 -0.022 0.000 1.607 404 A CA 0.514 52.541 52.037 -0.017 0.000 1.370 404 A CB -0.468 18.523 19.000 -0.014 0.000 0.934 404 A HN 0.482 nan 8.150 nan 0.000 0.628 405 M N -1.443 118.145 119.600 -0.021 0.000 1.920 405 M HA 0.064 4.546 4.480 0.004 0.000 0.321 405 M C 0.906 177.202 176.300 -0.008 0.000 0.935 405 M CA 0.905 56.193 55.300 -0.019 0.000 1.128 405 M CB 0.786 33.367 32.600 -0.031 0.000 2.120 405 M HN 0.504 nan 8.290 nan 0.000 0.734 406 T N -0.907 113.645 114.554 -0.002 0.000 2.644 406 T HA 0.610 4.962 4.350 0.004 0.000 0.253 406 T C -0.440 174.270 174.700 0.017 0.000 0.910 406 T CA -0.834 61.273 62.100 0.012 0.000 1.066 406 T CB 2.133 71.014 68.868 0.022 0.000 1.484 406 T HN -0.044 nan 8.240 nan 0.000 0.560 407 K N 0.009 120.425 120.400 0.028 0.000 2.352 407 K HA 0.480 4.802 4.320 0.004 0.000 0.240 407 K C 1.552 178.180 176.600 0.047 0.000 1.017 407 K CA -0.398 55.908 56.287 0.031 0.000 0.851 407 K CB 1.621 34.137 32.500 0.026 0.000 1.261 407 K HN 0.793 nan 8.250 nan 0.000 0.451 408 T N -1.152 113.432 114.554 0.051 0.000 2.665 408 T HA -0.174 4.178 4.350 0.004 0.000 0.268 408 T C 1.206 175.952 174.700 0.078 0.000 1.035 408 T CA 1.486 63.627 62.100 0.068 0.000 1.151 408 T CB -0.267 68.641 68.868 0.067 0.000 0.862 408 T HN 0.421 nan 8.240 nan 0.000 0.438 409 N N 1.672 120.409 118.700 0.063 0.000 2.521 409 N HA 0.012 4.754 4.740 0.004 0.000 0.188 409 N C 0.390 175.940 175.510 0.065 0.000 1.146 409 N CA 0.641 53.727 53.050 0.060 0.000 0.893 409 N CB 0.025 38.535 38.487 0.038 0.000 0.975 409 N HN 0.582 nan 8.380 nan 0.000 0.451 410 D N -0.718 119.728 120.400 0.075 0.000 2.501 410 D HA 0.007 4.649 4.640 0.004 0.000 0.224 410 D C 0.751 177.128 176.300 0.128 0.000 1.202 410 D CA -0.127 53.929 54.000 0.093 0.000 0.829 410 D CB 0.554 41.392 40.800 0.062 0.000 1.023 410 D HN 0.096 nan 8.370 nan 0.000 0.499 411 D N 0.289 120.773 120.400 0.141 0.000 2.084 411 D HA -0.151 4.492 4.640 0.004 0.000 0.199 411 D C 1.382 177.790 176.300 0.179 0.000 0.981 411 D CA 0.896 54.981 54.000 0.142 0.000 0.841 411 D CB -0.030 40.862 40.800 0.154 0.000 0.997 411 D HN 0.052 nan 8.370 nan 0.000 0.454 412 F N -0.611 119.395 119.950 0.094 0.000 2.569 412 F HA 0.115 4.644 4.527 0.004 0.000 0.295 412 F C 1.759 177.627 175.800 0.113 0.000 1.115 412 F CA 0.091 58.144 58.000 0.087 0.000 1.450 412 F CB -0.191 38.865 39.000 0.094 0.000 1.107 412 F HN -0.049 nan 8.300 nan 0.000 0.563 413 F N 1.341 121.355 119.950 0.106 0.000 2.126 413 F HA -0.208 4.321 4.527 0.004 0.000 0.299 413 F C 2.185 177.955 175.800 -0.050 0.000 1.096 413 F CA 1.873 59.900 58.000 0.045 0.000 1.255 413 F CB -0.373 38.660 39.000 0.054 0.000 0.997 413 F HN -0.053 nan 8.300 nan 0.000 0.479 414 E N -0.768 119.388 120.200 -0.073 0.000 2.476 414 E HA -0.005 4.348 4.350 0.004 0.000 0.191 414 E C 1.547 177.999 176.600 -0.246 0.000 1.064 414 E CA 0.358 56.652 56.400 -0.177 0.000 0.866 414 E CB -0.205 29.473 29.700 -0.037 0.000 0.952 414 E HN 0.257 nan 8.360 nan 0.000 0.492 415 M N -0.614 118.774 119.600 -0.353 0.000 2.492 415 M HA 0.151 4.633 4.480 0.004 0.000 0.255 415 M C 1.268 177.328 176.300 -0.399 0.000 1.139 415 M CA 0.569 55.614 55.300 -0.425 0.000 1.096 415 M CB -0.011 32.194 32.600 -0.658 0.000 1.360 415 M HN 0.254 nan 8.290 nan 0.000 0.480 416 M N -0.068 119.297 119.600 -0.392 0.000 2.556 416 M HA 0.112 4.594 4.480 0.004 0.000 0.264 416 M C 0.414 176.592 176.300 -0.203 0.000 1.163 416 M CA 0.685 55.826 55.300 -0.265 0.000 1.186 416 M CB 0.098 32.576 32.600 -0.203 0.000 1.321 416 M HN 0.130 nan 8.290 nan 0.000 0.485 417 K N 0.000 120.248 120.400 -0.253 0.000 2.780 417 K HA 0.000 4.322 4.320 0.004 0.000 0.191 417 K CA 0.000 56.166 56.287 -0.201 0.000 0.838 417 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543