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 3d1e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFTVEREHL LKPLQQVSGP LGGRPTLPIL GNLLLQVADG TLSLTGTDLE DATA SEQUENCE MEMVARVALV QPHEPGATTV PARKFFDICR GLPEGAEIAV QLEGERMLVR DATA SEQUENCE SGRSRFSLST LPAADFPNLD DWQSEVEFTL PQATMKRLIE ATQFSMAHQD DATA SEQUENCE VRYYLNGMLF ETEGEELRTV ATDGHRLAVC SMPIGQSLPS HSVIVPRKGV DATA SEQUENCE IELMRMLDGG DNPLRVQIGS NNIRAHVGDF IFTSKLVDGR FPDYRRVLPK DATA SEQUENCE NPDKHLEAGC DLLKQAFARA AILSNEKFRG VRLYVSENQL KITANNPEQE DATA SEQUENCE EAEEILDVTY SGAEMEIGFN VSYVLDVLNA LKCENVRMML TDSVSSVQIE DATA SEQUENCE DAASQSAAYV VMPMRL 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 K N 4.260 124.753 120.400 0.154 0.000 2.568 2 K HA 0.825 5.145 4.320 0.000 0.000 0.273 2 K C -2.226 174.546 176.600 0.287 0.000 0.951 2 K CA -0.504 55.848 56.287 0.109 0.000 0.854 2 K CB 2.197 34.725 32.500 0.046 0.000 1.424 2 K HN 0.612 nan 8.250 nan 0.000 0.427 3 F N -1.772 118.229 119.950 0.086 0.000 2.744 3 F HA 0.514 5.041 4.527 0.000 0.000 0.311 3 F C -1.736 174.120 175.800 0.092 0.000 1.144 3 F CA -0.730 57.331 58.000 0.102 0.000 0.938 3 F CB 1.853 40.894 39.000 0.068 0.000 1.292 3 F HN 0.252 nan 8.300 nan 0.000 0.444 4 T N 2.502 117.235 114.554 0.299 0.000 2.879 4 T HA 0.690 5.040 4.350 0.000 0.000 0.290 4 T C -1.166 173.695 174.700 0.268 0.000 0.993 4 T CA -0.613 61.597 62.100 0.184 0.000 0.975 4 T CB 1.536 70.468 68.868 0.107 0.000 0.981 4 T HN 1.253 nan 8.240 nan 0.000 0.439 5 V N 0.630 120.704 119.914 0.267 0.000 2.971 5 V HA 0.697 4.817 4.120 0.000 0.000 0.309 5 V C -0.371 175.806 176.094 0.138 0.000 1.130 5 V CA -1.351 61.087 62.300 0.230 0.000 0.964 5 V CB 1.944 33.938 31.823 0.285 0.000 1.029 5 V HN 0.899 nan 8.190 nan 0.000 0.427 6 E N 2.596 122.833 120.200 0.062 0.000 2.392 6 E HA 0.203 4.553 4.350 0.000 0.000 0.264 6 E C 1.207 177.779 176.600 -0.047 0.000 1.024 6 E CA 0.028 56.390 56.400 -0.063 0.000 0.903 6 E CB 1.079 30.617 29.700 -0.269 0.000 0.963 6 E HN 0.765 nan 8.360 nan 0.000 0.432 7 R N 2.865 123.338 120.500 -0.044 0.000 2.112 7 R HA -0.257 4.083 4.340 0.000 0.000 0.242 7 R C 1.275 177.567 176.300 -0.014 0.000 1.137 7 R CA 2.420 58.504 56.100 -0.027 0.000 0.944 7 R CB -0.087 30.189 30.300 -0.040 0.000 0.857 7 R HN 0.620 nan 8.270 nan 0.000 0.435 8 E N -0.689 119.476 120.200 -0.058 0.000 2.401 8 E HA -0.136 4.215 4.350 0.000 0.000 0.199 8 E C 1.259 177.925 176.600 0.110 0.000 1.023 8 E CA 1.167 57.565 56.400 -0.003 0.000 0.859 8 E CB -0.096 29.583 29.700 -0.035 0.000 0.780 8 E HN 0.652 nan 8.360 nan 0.000 0.523 9 H N -1.534 117.557 119.070 0.035 0.000 2.553 9 H HA 0.123 4.679 4.556 0.000 0.000 0.265 9 H C 1.134 176.481 175.328 0.032 0.000 0.964 9 H CA -0.117 55.948 56.048 0.028 0.000 1.156 9 H CB 0.548 30.322 29.762 0.020 0.000 1.411 9 H HN 0.037 nan 8.280 nan 0.000 0.558 10 L N -0.061 121.257 121.223 0.159 0.000 2.537 10 L HA 0.083 4.423 4.340 0.000 0.000 0.224 10 L C 1.678 178.616 176.870 0.113 0.000 1.065 10 L CA 0.696 55.605 54.840 0.115 0.000 0.860 10 L CB 0.103 42.221 42.059 0.099 0.000 1.086 10 L HN 0.193 nan 8.230 nan 0.000 0.482 11 L N -0.371 120.929 121.223 0.129 0.000 2.012 11 L HA -0.252 4.088 4.340 0.000 0.000 0.210 11 L C 2.528 179.503 176.870 0.175 0.000 1.073 11 L CA 1.547 56.507 54.840 0.200 0.000 0.748 11 L CB -0.633 41.524 42.059 0.164 0.000 0.891 11 L HN 0.214 nan 8.230 nan 0.000 0.431 12 K N 0.418 120.906 120.400 0.146 0.000 2.002 12 K HA -0.113 4.207 4.320 0.000 0.000 0.209 12 K C -0.497 176.200 176.600 0.161 0.000 1.048 12 K CA 1.456 57.827 56.287 0.140 0.000 0.930 12 K CB -1.285 31.323 32.500 0.180 0.000 0.714 12 K HN 0.065 nan 8.250 nan 0.000 0.438 13 P HA -0.139 nan 4.420 nan 0.000 0.215 13 P C 1.196 178.558 177.300 0.104 0.000 1.157 13 P CA 1.328 64.602 63.100 0.291 0.000 0.868 13 P CB -0.001 31.779 31.700 0.134 0.000 0.788 14 L N -0.778 120.438 121.223 -0.012 0.000 2.042 14 L HA -0.245 4.095 4.340 0.000 0.000 0.210 14 L C 2.815 179.360 176.870 -0.542 0.000 1.076 14 L CA 1.683 56.399 54.840 -0.206 0.000 0.749 14 L CB -0.938 41.020 42.059 -0.169 0.000 0.893 14 L HN 0.048 nan 8.230 nan 0.000 0.432 15 Q N -0.600 118.846 119.800 -0.590 0.000 2.084 15 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 15 Q C 2.331 178.142 176.000 -0.316 0.000 0.978 15 Q CA 1.400 56.850 55.803 -0.589 0.000 0.844 15 Q CB 0.091 28.695 28.738 -0.224 0.000 0.898 15 Q HN 0.442 nan 8.270 nan 0.000 0.426 16 Q N -0.232 119.432 119.800 -0.227 0.000 2.079 16 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 16 Q C 2.245 178.166 176.000 -0.133 0.000 0.974 16 Q CA 1.773 57.426 55.803 -0.249 0.000 0.840 16 Q CB -0.220 28.215 28.738 -0.505 0.000 0.898 16 Q HN 0.534 nan 8.270 nan 0.000 0.430 17 V N -2.481 117.403 119.914 -0.049 0.000 3.041 17 V HA 0.022 4.142 4.120 0.000 0.000 0.260 17 V C 1.665 177.754 176.094 -0.008 0.000 1.105 17 V CA 1.328 63.639 62.300 0.018 0.000 1.125 17 V CB -0.238 31.625 31.823 0.067 0.000 0.730 17 V HN 0.024 nan 8.190 nan 0.000 0.479 18 S N 1.088 116.731 115.700 -0.095 0.000 2.593 18 S HA 0.232 4.702 4.470 0.000 0.000 0.217 18 S C 1.930 176.502 174.600 -0.047 0.000 0.966 18 S CA 0.630 58.785 58.200 -0.075 0.000 0.914 18 S CB 0.112 63.208 63.200 -0.174 0.000 0.776 18 S HN 0.799 nan 8.310 nan 0.000 0.523 19 G N 3.725 112.491 108.800 -0.057 0.000 2.514 19 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 19 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 19 G C -0.315 174.583 174.900 -0.004 0.000 1.198 19 G CA 0.842 45.914 45.100 -0.047 0.000 0.780 19 G HN 0.475 nan 8.290 nan 0.000 0.565 20 P HA 0.027 nan 4.420 nan 0.000 0.225 20 P C 0.361 177.686 177.300 0.042 0.000 1.148 20 P CA 0.428 63.561 63.100 0.056 0.000 0.779 20 P CB 0.016 31.770 31.700 0.091 0.000 0.780 21 L N -0.369 120.878 121.223 0.039 0.000 2.436 21 L HA 0.453 4.794 4.340 0.000 0.000 0.265 21 L C 1.734 178.625 176.870 0.034 0.000 1.168 21 L CA 0.796 55.660 54.840 0.041 0.000 0.815 21 L CB 0.224 42.314 42.059 0.053 0.000 1.109 21 L HN -0.087 nan 8.230 nan 0.000 0.462 22 G N -0.928 107.893 108.800 0.035 0.000 4.299 22 G HA2 0.454 4.414 3.960 0.000 0.000 0.290 22 G HA3 0.454 4.414 3.960 0.000 0.000 0.290 22 G C 0.749 175.670 174.900 0.034 0.000 1.019 22 G CA 0.360 45.479 45.100 0.032 0.000 0.790 22 G HN 1.016 nan 8.290 nan 0.000 0.452 23 G N 0.795 109.620 108.800 0.042 0.000 2.396 23 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 23 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 23 G C 0.717 175.638 174.900 0.035 0.000 1.069 23 G CA 0.146 45.270 45.100 0.041 0.000 0.633 23 G HN 0.460 nan 8.290 nan 0.000 0.517 24 R N 1.509 122.026 120.500 0.030 0.000 2.724 24 R HA 0.349 4.689 4.340 0.000 0.000 0.284 24 R C -2.342 173.971 176.300 0.022 0.000 1.481 24 R CA -1.330 54.785 56.100 0.025 0.000 1.652 24 R CB 0.677 30.989 30.300 0.020 0.000 1.175 24 R HN 0.479 nan 8.270 nan 0.000 0.613 25 P HA 0.026 nan 4.420 nan 0.000 0.269 25 P C 0.848 178.154 177.300 0.010 0.000 1.209 25 P CA 0.077 63.188 63.100 0.018 0.000 0.776 25 P CB 0.881 32.596 31.700 0.025 0.000 0.876 26 T N 0.157 114.711 114.554 0.001 0.000 3.023 26 T HA 0.073 4.423 4.350 0.000 0.000 0.266 26 T C 0.815 175.511 174.700 -0.007 0.000 1.093 26 T CA 0.315 62.413 62.100 -0.003 0.000 1.129 26 T CB -0.055 68.807 68.868 -0.010 0.000 0.899 26 T HN 0.359 nan 8.240 nan 0.000 0.491 27 L N 1.155 122.371 121.223 -0.011 0.000 2.410 27 L HA 0.435 4.775 4.340 0.000 0.000 0.270 27 L C -2.132 174.736 176.870 -0.003 0.000 0.983 27 L CA -2.679 52.153 54.840 -0.014 0.000 0.822 27 L CB 2.524 44.563 42.059 -0.035 0.000 1.285 27 L HN -0.186 nan 8.230 nan 0.000 0.409 28 P HA -0.211 nan 4.420 nan 0.000 0.216 28 P C 1.466 178.788 177.300 0.036 0.000 1.157 28 P CA 1.528 64.642 63.100 0.023 0.000 0.880 28 P CB 0.254 31.968 31.700 0.024 0.000 0.791 29 I N -1.230 119.358 120.570 0.029 0.000 2.756 29 I HA -0.164 4.006 4.170 0.000 0.000 0.262 29 I C 1.585 177.738 176.117 0.061 0.000 1.225 29 I CA 0.895 62.233 61.300 0.064 0.000 1.472 29 I CB -0.162 37.873 38.000 0.059 0.000 1.094 29 I HN -0.106 nan 8.210 nan 0.000 0.454 30 L N 0.040 121.261 121.223 -0.004 0.000 2.465 30 L HA -0.028 4.312 4.340 0.000 0.000 0.224 30 L C 2.151 179.057 176.870 0.060 0.000 1.145 30 L CA 0.860 55.689 54.840 -0.018 0.000 0.834 30 L CB -0.735 41.295 42.059 -0.047 0.000 0.944 30 L HN 0.322 nan 8.230 nan 0.000 0.451 31 G N -1.037 107.808 108.800 0.075 0.000 3.042 31 G HA2 0.001 3.961 3.960 0.000 0.000 0.212 31 G HA3 0.001 3.961 3.960 0.000 0.000 0.212 31 G C 0.293 175.265 174.900 0.119 0.000 1.166 31 G CA -0.198 44.954 45.100 0.087 0.000 0.767 31 G HN 0.223 nan 8.290 nan 0.000 0.546 32 N N -0.311 118.487 118.700 0.164 0.000 2.443 32 N HA 0.607 5.347 4.740 0.000 0.000 0.293 32 N C -0.790 174.859 175.510 0.232 0.000 1.159 32 N CA -0.519 52.636 53.050 0.175 0.000 0.904 32 N CB 1.896 40.483 38.487 0.167 0.000 1.214 32 N HN -0.107 nan 8.380 nan 0.000 0.513 33 L N 1.269 122.551 121.223 0.099 0.000 2.317 33 L HA 0.462 4.802 4.340 0.000 0.000 0.281 33 L C -0.531 176.189 176.870 -0.250 0.000 1.024 33 L CA -1.135 53.705 54.840 -0.001 0.000 0.810 33 L CB 1.376 43.460 42.059 0.042 0.000 1.240 33 L HN 0.279 nan 8.230 nan 0.000 0.427 34 L N 4.823 125.663 121.223 -0.639 0.000 2.319 34 L HA 0.413 4.753 4.340 0.000 0.000 0.280 34 L C -0.795 175.856 176.870 -0.367 0.000 1.099 34 L CA 0.339 54.721 54.840 -0.764 0.000 0.828 34 L CB 0.512 41.733 42.059 -1.396 0.000 1.150 34 L HN 0.380 nan 8.230 nan 0.000 0.442 35 L N 5.968 127.045 121.223 -0.244 0.000 2.322 35 L HA 0.570 4.911 4.340 0.000 0.000 0.281 35 L C -0.569 176.227 176.870 -0.124 0.000 1.014 35 L CA -0.584 54.165 54.840 -0.151 0.000 0.815 35 L CB 1.561 43.570 42.059 -0.084 0.000 1.247 35 L HN 0.651 nan 8.230 nan 0.000 0.421 36 Q N 2.890 122.614 119.800 -0.125 0.000 2.285 36 Q HA 0.545 4.885 4.340 0.000 0.000 0.269 36 Q C -1.341 174.601 176.000 -0.098 0.000 1.030 36 Q CA -0.642 55.107 55.803 -0.090 0.000 0.788 36 Q CB 3.533 32.218 28.738 -0.088 0.000 1.266 36 Q HN 0.345 nan 8.270 nan 0.000 0.438 37 V N 1.564 121.451 119.914 -0.046 0.000 2.384 37 V HA 0.917 5.037 4.120 0.000 0.000 0.287 37 V C -0.611 175.482 176.094 -0.001 0.000 1.020 37 V CA -0.377 61.898 62.300 -0.040 0.000 0.850 37 V CB 1.254 33.108 31.823 0.052 0.000 0.987 37 V HN 0.861 nan 8.190 nan 0.000 0.436 38 A N 3.395 126.203 122.820 -0.020 0.000 2.577 38 A HA 0.641 4.961 4.320 0.000 0.000 0.297 38 A C -0.207 177.376 177.584 -0.001 0.000 1.060 38 A CA -0.252 51.790 52.037 0.007 0.000 0.697 38 A CB 1.152 20.147 19.000 -0.009 0.000 1.281 38 A HN 0.974 nan 8.150 nan 0.000 0.402 39 D N 0.997 121.417 120.400 0.033 0.000 2.686 39 D HA 0.005 4.646 4.640 0.000 0.000 0.235 39 D C 1.318 177.630 176.300 0.021 0.000 1.160 39 D CA 2.990 57.008 54.000 0.030 0.000 0.645 39 D CB -1.021 39.778 40.800 -0.002 0.000 1.039 39 D HN 2.476 nan 8.370 nan 0.000 0.423 40 G N -0.709 108.138 108.800 0.078 0.000 2.175 40 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 40 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 40 G C 0.493 175.241 174.900 -0.254 0.000 0.979 40 G CA 0.857 45.917 45.100 -0.067 0.000 0.663 40 G HN 0.792 nan 8.290 nan 0.000 0.533 41 T N -0.057 114.379 114.554 -0.195 0.000 2.863 41 T HA 0.597 4.947 4.350 0.000 0.000 0.285 41 T C -0.578 173.985 174.700 -0.228 0.000 1.009 41 T CA -0.474 61.503 62.100 -0.205 0.000 0.989 41 T CB 2.316 71.099 68.868 -0.142 0.000 1.004 41 T HN 0.798 nan 8.240 nan 0.000 0.455 42 L N 2.480 123.539 121.223 -0.274 0.000 2.287 42 L HA 0.706 5.046 4.340 0.000 0.000 0.287 42 L C -0.508 176.217 176.870 -0.241 0.000 1.022 42 L CA 0.065 54.708 54.840 -0.328 0.000 0.814 42 L CB 1.157 42.895 42.059 -0.536 0.000 1.217 42 L HN 0.542 nan 8.230 nan 0.000 0.420 43 S N 6.008 121.594 115.700 -0.190 0.000 2.475 43 S HA 0.773 5.243 4.470 0.000 0.000 0.298 43 S C -0.900 173.621 174.600 -0.132 0.000 1.119 43 S CA -0.629 57.487 58.200 -0.141 0.000 1.085 43 S CB 1.268 64.405 63.200 -0.106 0.000 1.028 43 S HN 0.474 nan 8.310 nan 0.000 0.489 44 L N 2.992 124.161 121.223 -0.090 0.000 2.362 44 L HA 0.623 4.963 4.340 0.000 0.000 0.275 44 L C -0.091 176.761 176.870 -0.031 0.000 0.998 44 L CA -0.355 54.449 54.840 -0.061 0.000 0.820 44 L CB 1.167 43.226 42.059 -0.000 0.000 1.270 44 L HN 0.579 nan 8.230 nan 0.000 0.415 45 T N 1.295 115.806 114.554 -0.072 0.000 2.881 45 T HA 0.730 5.080 4.350 0.000 0.000 0.290 45 T C 0.098 174.872 174.700 0.123 0.000 1.000 45 T CA -0.661 61.450 62.100 0.018 0.000 0.978 45 T CB 2.269 71.147 68.868 0.017 0.000 0.997 45 T HN 0.801 nan 8.240 nan 0.000 0.443 46 G N 0.701 109.625 108.800 0.206 0.000 2.495 46 G HA2 0.679 4.639 3.960 0.000 0.000 0.318 46 G HA3 0.679 4.639 3.960 0.000 0.000 0.318 46 G C -0.966 174.079 174.900 0.242 0.000 1.257 46 G CA -0.555 44.695 45.100 0.249 0.000 0.962 46 G HN 0.755 nan 8.290 nan 0.000 0.483 47 T N -0.736 113.935 114.554 0.194 0.000 2.853 47 T HA 0.478 4.828 4.350 0.000 0.000 0.311 47 T C -1.081 173.609 174.700 -0.018 0.000 1.307 47 T CA -0.350 61.777 62.100 0.046 0.000 1.019 47 T CB 2.009 70.833 68.868 -0.073 0.000 1.264 47 T HN 0.592 nan 8.240 nan 0.000 0.497 48 D N 2.530 122.912 120.400 -0.029 0.000 2.599 48 D HA 0.266 4.906 4.640 0.000 0.000 0.249 48 D C 1.528 177.791 176.300 -0.062 0.000 1.313 48 D CA -0.192 53.787 54.000 -0.034 0.000 0.815 48 D CB -0.365 40.437 40.800 0.003 0.000 1.077 48 D HN 0.577 nan 8.370 nan 0.000 0.492 49 L N -0.793 120.371 121.223 -0.098 0.000 3.121 49 L HA -0.280 4.060 4.340 0.000 0.000 0.404 49 L C 1.267 178.083 176.870 -0.090 0.000 0.695 49 L CA 1.884 56.660 54.840 -0.106 0.000 3.096 49 L CB -0.993 41.011 42.059 -0.093 0.000 0.683 49 L HN 0.125 nan 8.230 nan 0.000 0.743 50 E N 0.224 120.382 120.200 -0.069 0.000 2.318 50 E HA 0.140 4.490 4.350 0.000 0.000 0.193 50 E C 0.709 177.249 176.600 -0.099 0.000 0.998 50 E CA 1.307 57.663 56.400 -0.074 0.000 0.859 50 E CB 0.382 30.057 29.700 -0.041 0.000 0.812 50 E HN 0.690 nan 8.360 nan 0.000 0.492 51 M N -0.646 118.907 119.600 -0.077 0.000 2.603 51 M HA 0.465 4.945 4.480 0.000 0.000 0.275 51 M C -1.462 174.803 176.300 -0.058 0.000 1.226 51 M CA -0.822 54.402 55.300 -0.126 0.000 0.870 51 M CB 2.771 35.357 32.600 -0.022 0.000 1.716 51 M HN -0.184 nan 8.290 nan 0.000 0.482 52 E N 1.922 122.054 120.200 -0.114 0.000 2.393 52 E HA 0.791 5.141 4.350 0.000 0.000 0.273 52 E C -1.819 174.847 176.600 0.111 0.000 0.918 52 E CA -1.051 55.365 56.400 0.027 0.000 0.773 52 E CB 2.949 32.669 29.700 0.034 0.000 1.275 52 E HN 0.743 nan 8.360 nan 0.000 0.451 53 M N 2.433 122.142 119.600 0.181 0.000 2.204 53 M HA 0.369 4.849 4.480 0.000 0.000 0.293 53 M C -2.227 174.178 176.300 0.174 0.000 0.994 53 M CA -0.710 54.724 55.300 0.224 0.000 0.925 53 M CB 1.993 34.712 32.600 0.199 0.000 1.577 53 M HN 0.470 nan 8.290 nan 0.000 0.439 54 V N 4.074 124.091 119.914 0.171 0.000 2.495 54 V HA 0.974 5.094 4.120 0.000 0.000 0.298 54 V C -0.338 175.845 176.094 0.148 0.000 1.031 54 V CA -0.712 61.662 62.300 0.123 0.000 0.871 54 V CB 1.404 33.270 31.823 0.070 0.000 0.988 54 V HN 0.964 nan 8.190 nan 0.000 0.432 55 A N 5.119 127.983 122.820 0.074 0.000 2.355 55 A HA 0.855 5.175 4.320 0.000 0.000 0.317 55 A C -0.407 177.083 177.584 -0.157 0.000 1.094 55 A CA -0.799 51.198 52.037 -0.068 0.000 0.764 55 A CB 1.225 20.257 19.000 0.054 0.000 1.230 55 A HN 0.814 nan 8.150 nan 0.000 0.448 56 R N 1.149 121.495 120.500 -0.257 0.000 2.387 56 R HA 0.596 4.936 4.340 0.000 0.000 0.314 56 R C -1.439 174.715 176.300 -0.244 0.000 0.958 56 R CA -0.508 55.467 56.100 -0.209 0.000 0.846 56 R CB 2.083 32.281 30.300 -0.171 0.000 1.147 56 R HN 0.441 nan 8.270 nan 0.000 0.447 57 V N 2.637 122.422 119.914 -0.214 0.000 2.444 57 V HA 0.415 4.535 4.120 0.000 0.000 0.294 57 V C 0.066 176.039 176.094 -0.203 0.000 1.022 57 V CA -0.993 61.183 62.300 -0.206 0.000 0.850 57 V CB 1.682 33.399 31.823 -0.176 0.000 0.992 57 V HN 0.929 nan 8.190 nan 0.000 0.426 58 A N 6.113 128.821 122.820 -0.186 0.000 2.477 58 A HA 0.635 4.955 4.320 0.000 0.000 0.246 58 A C -0.336 177.153 177.584 -0.159 0.000 1.078 58 A CA -0.037 51.900 52.037 -0.167 0.000 0.770 58 A CB 0.035 18.951 19.000 -0.140 0.000 1.011 58 A HN 0.822 nan 8.150 nan 0.000 0.494 59 L N 3.693 124.798 121.223 -0.196 0.000 2.276 59 L HA 0.322 4.662 4.340 0.000 0.000 0.286 59 L C 0.763 177.590 176.870 -0.071 0.000 1.024 59 L CA -0.597 54.131 54.840 -0.186 0.000 0.826 59 L CB 1.584 43.364 42.059 -0.465 0.000 1.211 59 L HN 0.691 nan 8.230 nan 0.000 0.422 60 V N -0.339 119.588 119.914 0.022 0.000 3.444 60 V HA 0.286 4.406 4.120 0.000 0.000 0.308 60 V C 0.436 176.598 176.094 0.113 0.000 1.371 60 V CA -0.052 62.288 62.300 0.065 0.000 1.141 60 V CB -0.454 31.400 31.823 0.052 0.000 1.037 60 V HN 0.806 nan 8.190 nan 0.000 0.433 61 Q N 0.405 120.301 119.800 0.160 0.000 2.433 61 Q HA 0.524 4.864 4.340 0.000 0.000 0.279 61 Q C -2.846 173.330 176.000 0.294 0.000 1.105 61 Q CA -2.395 53.515 55.803 0.180 0.000 0.815 61 Q CB 2.017 30.847 28.738 0.154 0.000 1.403 61 Q HN 0.097 nan 8.270 nan 0.000 0.435 62 P HA -0.120 nan 4.420 nan 0.000 0.263 62 P C -1.239 176.174 177.300 0.189 0.000 1.168 62 P CA 0.941 64.097 63.100 0.093 0.000 0.759 62 P CB 0.278 32.003 31.700 0.042 0.000 0.782 63 H N 0.194 119.305 119.070 0.069 0.000 3.017 63 H HA 0.539 5.095 4.556 0.000 0.000 0.346 63 H C -1.187 174.181 175.328 0.067 0.000 1.286 63 H CA -0.980 55.125 56.048 0.095 0.000 1.120 63 H CB 1.522 31.356 29.762 0.120 0.000 1.860 63 H HN 0.340 nan 8.280 nan 0.000 0.542 64 E N 1.649 121.955 120.200 0.177 0.000 2.272 64 E HA 0.306 4.657 4.350 0.000 0.000 0.269 64 E C -2.774 173.910 176.600 0.141 0.000 0.877 64 E CA -2.071 54.385 56.400 0.094 0.000 0.755 64 E CB 3.282 33.015 29.700 0.056 0.000 1.192 64 E HN 0.363 nan 8.360 nan 0.000 0.422 65 P HA 0.305 nan 4.420 nan 0.000 0.274 65 P C -0.048 177.289 177.300 0.061 0.000 1.246 65 P CA 0.102 63.253 63.100 0.086 0.000 0.795 65 P CB 1.106 32.842 31.700 0.060 0.000 1.006 66 G N -1.020 107.807 108.800 0.045 0.000 2.368 66 G HA2 0.511 4.471 3.960 0.000 0.000 0.302 66 G HA3 0.511 4.471 3.960 0.000 0.000 0.302 66 G C -2.099 172.812 174.900 0.018 0.000 1.329 66 G CA -0.030 45.088 45.100 0.030 0.000 0.935 66 G HN 0.638 nan 8.290 nan 0.000 0.590 67 A N -1.303 121.519 122.820 0.004 0.000 2.609 67 A HA 1.078 5.398 4.320 0.000 0.000 0.291 67 A C -0.273 177.296 177.584 -0.026 0.000 1.096 67 A CA 0.450 52.474 52.037 -0.021 0.000 0.684 67 A CB 1.727 20.704 19.000 -0.040 0.000 1.282 67 A HN 2.359 nan 8.150 nan 0.000 0.412 68 T N -0.794 113.728 114.554 -0.054 0.000 2.663 68 T HA 0.665 5.015 4.350 0.000 0.000 0.305 68 T C -1.281 173.361 174.700 -0.097 0.000 1.660 68 T CA 0.420 62.489 62.100 -0.052 0.000 0.976 68 T CB 1.255 70.101 68.868 -0.037 0.000 1.705 68 T HN 2.134 nan 8.240 nan 0.000 0.494 69 T N -0.298 114.215 114.554 -0.069 0.000 2.876 69 T HA 0.808 5.158 4.350 0.000 0.000 0.289 69 T C -0.419 174.250 174.700 -0.052 0.000 1.014 69 T CA -0.286 61.766 62.100 -0.080 0.000 0.986 69 T CB 1.117 69.990 68.868 0.007 0.000 1.021 69 T HN 1.367 nan 8.240 nan 0.000 0.458 70 V N -1.142 118.730 119.914 -0.070 0.000 3.007 70 V HA 0.797 4.917 4.120 0.000 0.000 0.311 70 V C -3.246 172.856 176.094 0.014 0.000 1.120 70 V CA -3.315 58.949 62.300 -0.060 0.000 0.980 70 V CB 1.581 33.290 31.823 -0.190 0.000 1.033 70 V HN 0.699 nan 8.190 nan 0.000 0.429 71 P HA 0.155 nan 4.420 nan 0.000 0.258 71 P C 0.781 178.173 177.300 0.153 0.000 1.187 71 P CA 1.000 64.160 63.100 0.100 0.000 0.767 71 P CB 0.844 32.602 31.700 0.096 0.000 0.770 72 A N 5.052 127.965 122.820 0.155 0.000 1.851 72 A HA -0.250 4.070 4.320 0.000 0.000 0.216 72 A C 2.224 179.950 177.584 0.237 0.000 1.195 72 A CA 1.807 53.959 52.037 0.192 0.000 0.622 72 A CB -0.880 18.203 19.000 0.139 0.000 0.831 72 A HN 0.368 nan 8.150 nan 0.000 0.444 73 R N 0.173 120.788 120.500 0.192 0.000 2.081 73 R HA -0.073 4.267 4.340 0.000 0.000 0.235 73 R C 2.015 178.422 176.300 0.179 0.000 1.131 73 R CA 2.122 58.347 56.100 0.207 0.000 0.960 73 R CB -0.460 29.926 30.300 0.143 0.000 0.856 73 R HN 0.593 nan 8.270 nan 0.000 0.436 74 K N -0.996 119.495 120.400 0.152 0.000 2.026 74 K HA -0.140 4.180 4.320 0.000 0.000 0.208 74 K C 1.933 178.616 176.600 0.139 0.000 1.048 74 K CA 1.570 57.926 56.287 0.114 0.000 0.929 74 K CB -0.383 32.184 32.500 0.112 0.000 0.713 74 K HN 0.111 nan 8.250 nan 0.000 0.439 75 F N 1.000 120.978 119.950 0.046 0.000 2.146 75 F HA -0.178 4.349 4.527 0.000 0.000 0.298 75 F C 1.986 177.842 175.800 0.094 0.000 1.096 75 F CA 0.923 58.947 58.000 0.041 0.000 1.275 75 F CB -0.431 38.617 39.000 0.080 0.000 1.008 75 F HN -0.049 nan 8.300 nan 0.000 0.480 76 F N 1.479 121.387 119.950 -0.071 0.000 2.134 76 F HA -0.164 4.363 4.527 0.000 0.000 0.299 76 F C 2.158 177.855 175.800 -0.172 0.000 1.097 76 F CA 1.958 59.859 58.000 -0.166 0.000 1.264 76 F CB -0.973 38.003 39.000 -0.040 0.000 1.001 76 F HN -0.061 nan 8.300 nan 0.000 0.479 77 D N 0.354 120.627 120.400 -0.210 0.000 2.144 77 D HA -0.138 4.502 4.640 0.000 0.000 0.200 77 D C 2.541 178.652 176.300 -0.315 0.000 0.978 77 D CA 1.375 55.185 54.000 -0.317 0.000 0.833 77 D CB -0.307 40.395 40.800 -0.163 0.000 0.961 77 D HN 0.346 nan 8.370 nan 0.000 0.470 78 I N 0.262 120.638 120.570 -0.323 0.000 2.202 78 I HA -0.273 3.897 4.170 0.000 0.000 0.242 78 I C 2.363 178.234 176.117 -0.410 0.000 1.091 78 I CA 0.644 61.650 61.300 -0.490 0.000 1.368 78 I CB -0.123 37.475 38.000 -0.670 0.000 1.058 78 I HN 0.073 nan 8.210 nan 0.000 0.410 79 C N 1.074 120.134 119.300 -0.401 0.000 2.432 79 C HA -0.155 4.305 4.460 0.000 0.000 0.277 79 C C 2.890 177.736 174.990 -0.241 0.000 1.249 79 C CA 1.237 60.062 59.018 -0.321 0.000 1.725 79 C CB -1.276 26.236 27.740 -0.380 0.000 2.028 79 C HN 0.525 nan 8.230 nan 0.000 0.477 80 R N 1.134 121.446 120.500 -0.314 0.000 2.193 80 R HA 0.042 4.382 4.340 0.000 0.000 0.213 80 R C 2.073 178.245 176.300 -0.213 0.000 1.055 80 R CA 1.606 57.538 56.100 -0.281 0.000 0.995 80 R CB -0.724 29.299 30.300 -0.462 0.000 0.893 80 R HN 0.471 nan 8.270 nan 0.000 0.459 81 G N 1.756 110.425 108.800 -0.218 0.000 2.572 81 G HA2 0.060 4.020 3.960 0.000 0.000 0.216 81 G HA3 0.060 4.020 3.960 0.000 0.000 0.216 81 G C 0.725 175.572 174.900 -0.089 0.000 1.133 81 G CA -0.140 44.873 45.100 -0.145 0.000 0.791 81 G HN 0.066 nan 8.290 nan 0.000 0.538 82 L N 1.673 122.839 121.223 -0.095 0.000 2.464 82 L HA 0.243 4.583 4.340 0.000 0.000 0.264 82 L C -1.474 175.375 176.870 -0.035 0.000 1.199 82 L CA -1.744 53.073 54.840 -0.038 0.000 0.818 82 L CB 0.685 42.723 42.059 -0.034 0.000 1.102 82 L HN 0.015 nan 8.230 nan 0.000 0.473 83 P HA 0.041 nan 4.420 nan 0.000 0.272 83 P C -0.870 176.416 177.300 -0.023 0.000 1.223 83 P CA -0.385 62.705 63.100 -0.017 0.000 0.784 83 P CB 0.472 32.169 31.700 -0.005 0.000 0.923 84 E N 0.316 120.501 120.200 -0.024 0.000 2.481 84 E HA 0.159 4.510 4.350 0.000 0.000 0.263 84 E C 1.185 177.769 176.600 -0.026 0.000 0.992 84 E CA 1.040 57.425 56.400 -0.026 0.000 0.938 84 E CB -0.306 29.381 29.700 -0.021 0.000 0.933 84 E HN 0.824 nan 8.360 nan 0.000 0.453 85 G N 1.812 110.590 108.800 -0.037 0.000 2.159 85 G HA2 -0.323 3.637 3.960 0.000 0.000 0.256 85 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 85 G C 0.345 175.225 174.900 -0.033 0.000 0.977 85 G CA 0.054 45.129 45.100 -0.041 0.000 0.652 85 G HN 0.792 nan 8.290 nan 0.000 0.531 86 A N -0.004 122.801 122.820 -0.026 0.000 2.462 86 A HA 0.556 4.876 4.320 0.000 0.000 0.243 86 A C 0.495 178.074 177.584 -0.007 0.000 1.076 86 A CA 0.157 52.188 52.037 -0.010 0.000 0.773 86 A CB 0.369 19.367 19.000 -0.003 0.000 1.010 86 A HN 0.280 nan 8.150 nan 0.000 0.493 87 E N 1.457 121.663 120.200 0.009 0.000 2.200 87 E HA 0.375 4.725 4.350 0.000 0.000 0.283 87 E C -0.796 175.826 176.600 0.037 0.000 1.015 87 E CA 0.037 56.451 56.400 0.023 0.000 0.819 87 E CB 1.257 30.972 29.700 0.025 0.000 1.081 87 E HN 0.515 nan 8.360 nan 0.000 0.397 88 I N 2.247 122.850 120.570 0.055 0.000 2.354 88 I HA 0.305 4.475 4.170 0.000 0.000 0.286 88 I C 0.032 176.169 176.117 0.034 0.000 1.007 88 I CA -0.761 60.575 61.300 0.060 0.000 1.167 88 I CB 1.448 39.495 38.000 0.078 0.000 1.320 88 I HN 0.336 nan 8.210 nan 0.000 0.458 89 A N 7.074 129.891 122.820 -0.004 0.000 2.260 89 A HA 0.738 5.058 4.320 0.000 0.000 0.308 89 A C -0.445 177.036 177.584 -0.171 0.000 1.254 89 A CA -0.388 51.602 52.037 -0.078 0.000 0.874 89 A CB 0.782 19.764 19.000 -0.031 0.000 1.153 89 A HN 0.474 nan 8.150 nan 0.000 0.527 90 V N 2.676 122.330 119.914 -0.434 0.000 2.604 90 V HA 0.648 4.768 4.120 0.000 0.000 0.305 90 V C -0.171 175.692 176.094 -0.384 0.000 1.043 90 V CA -0.481 61.516 62.300 -0.506 0.000 0.888 90 V CB 1.586 32.804 31.823 -1.008 0.000 0.995 90 V HN 1.002 nan 8.190 nan 0.000 0.429 91 Q N 2.801 122.483 119.800 -0.196 0.000 2.295 91 Q HA 0.562 4.902 4.340 0.000 0.000 0.268 91 Q C -1.979 173.984 176.000 -0.062 0.000 1.010 91 Q CA -0.795 54.945 55.803 -0.104 0.000 0.856 91 Q CB 2.517 31.216 28.738 -0.064 0.000 1.349 91 Q HN 0.706 nan 8.270 nan 0.000 0.412 92 L N 3.173 124.376 121.223 -0.034 0.000 2.305 92 L HA 0.386 4.726 4.340 0.000 0.000 0.281 92 L C -1.000 175.863 176.870 -0.013 0.000 1.085 92 L CA 0.761 55.588 54.840 -0.021 0.000 0.813 92 L CB 0.978 43.033 42.059 -0.006 0.000 1.157 92 L HN 0.704 nan 8.230 nan 0.000 0.436 93 E N 4.768 124.961 120.200 -0.011 0.000 3.132 93 E HA 0.435 4.785 4.350 0.000 0.000 0.241 93 E C 0.480 177.078 176.600 -0.003 0.000 1.196 93 E CA 0.134 56.530 56.400 -0.006 0.000 0.869 93 E CB 0.667 30.363 29.700 -0.007 0.000 1.387 93 E HN 1.013 nan 8.360 nan 0.000 0.393 94 G N 3.269 112.068 108.800 -0.001 0.000 2.565 94 G HA2 -0.427 3.534 3.960 0.000 0.000 0.295 94 G HA3 -0.427 3.534 3.960 0.000 0.000 0.295 94 G C 0.959 175.860 174.900 0.002 0.000 1.165 94 G CA 0.502 45.603 45.100 0.001 0.000 0.977 94 G HN 0.572 nan 8.290 nan 0.000 0.546 95 E N 2.520 122.722 120.200 0.004 0.000 2.516 95 E HA 0.016 4.366 4.350 0.000 0.000 0.199 95 E C 1.072 177.676 176.600 0.006 0.000 1.069 95 E CA 0.966 57.369 56.400 0.006 0.000 0.876 95 E CB 0.029 29.735 29.700 0.009 0.000 0.843 95 E HN 0.740 nan 8.360 nan 0.000 0.530 96 R N -0.164 120.337 120.500 0.003 0.000 2.837 96 R HA 0.577 4.917 4.340 0.000 0.000 0.271 96 R C -0.597 175.698 176.300 -0.008 0.000 0.993 96 R CA -0.835 55.266 56.100 0.003 0.000 0.931 96 R CB 1.609 31.915 30.300 0.011 0.000 1.206 96 R HN 0.034 nan 8.270 nan 0.000 0.474 97 M N 2.664 122.256 119.600 -0.013 0.000 2.181 97 M HA 0.300 4.780 4.480 0.000 0.000 0.323 97 M C -1.522 174.774 176.300 -0.007 0.000 1.004 97 M CA -1.166 54.113 55.300 -0.035 0.000 0.941 97 M CB 1.439 33.987 32.600 -0.086 0.000 1.579 97 M HN 0.477 nan 8.290 nan 0.000 0.427 98 L N 6.501 127.718 121.223 -0.009 0.000 2.312 98 L HA 0.635 4.975 4.340 0.000 0.000 0.281 98 L C -1.431 175.459 176.870 0.033 0.000 1.070 98 L CA -0.168 54.686 54.840 0.023 0.000 0.805 98 L CB 1.526 43.587 42.059 0.003 0.000 1.174 98 L HN 0.531 nan 8.230 nan 0.000 0.434 99 V N 6.042 126.033 119.914 0.128 0.000 2.487 99 V HA 0.634 4.754 4.120 0.000 0.000 0.298 99 V C -0.184 176.042 176.094 0.220 0.000 1.028 99 V CA -0.669 61.739 62.300 0.181 0.000 0.860 99 V CB 1.672 33.677 31.823 0.303 0.000 0.991 99 V HN 0.760 nan 8.190 nan 0.000 0.427 100 R N 2.363 122.941 120.500 0.131 0.000 2.686 100 R HA 0.819 5.159 4.340 0.000 0.000 0.283 100 R C -0.996 175.364 176.300 0.100 0.000 0.978 100 R CA -0.582 55.581 56.100 0.104 0.000 0.897 100 R CB 2.249 32.569 30.300 0.034 0.000 1.192 100 R HN 0.655 nan 8.270 nan 0.000 0.457 101 S N 0.865 116.629 115.700 0.106 0.000 2.626 101 S HA 0.511 4.981 4.470 0.000 0.000 0.275 101 S C 0.202 174.839 174.600 0.061 0.000 1.175 101 S CA 0.363 58.612 58.200 0.081 0.000 0.982 101 S CB 1.179 64.439 63.200 0.099 0.000 1.093 101 S HN 0.977 nan 8.310 nan 0.000 0.472 102 G N 4.945 113.766 108.800 0.035 0.000 2.622 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.307 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.307 102 G C 0.095 175.001 174.900 0.009 0.000 1.226 102 G CA 0.549 45.662 45.100 0.021 0.000 0.997 102 G HN 0.811 nan 8.290 nan 0.000 0.551 103 R N 0.729 121.230 120.500 0.002 0.000 2.694 103 R HA 0.438 4.778 4.340 0.000 0.000 0.334 103 R C -0.323 175.948 176.300 -0.047 0.000 1.143 103 R CA 0.201 56.288 56.100 -0.021 0.000 1.073 103 R CB 0.464 30.751 30.300 -0.021 0.000 1.366 103 R HN 0.270 nan 8.270 nan 0.000 0.577 104 S N 0.796 116.476 115.700 -0.033 0.000 2.454 104 S HA 0.508 4.978 4.470 0.000 0.000 0.306 104 S C -0.279 174.190 174.600 -0.218 0.000 1.100 104 S CA -0.714 57.419 58.200 -0.110 0.000 1.087 104 S CB 2.009 65.284 63.200 0.126 0.000 1.019 104 S HN 0.244 nan 8.310 nan 0.000 0.480 105 R N 1.508 121.662 120.500 -0.575 0.000 2.628 105 R HA 0.658 4.998 4.340 0.000 0.000 0.288 105 R C -1.667 174.096 176.300 -0.895 0.000 0.980 105 R CA -0.529 55.291 56.100 -0.466 0.000 0.891 105 R CB 1.501 31.656 30.300 -0.242 0.000 1.188 105 R HN 0.515 nan 8.270 nan 0.000 0.450 106 F N -0.195 119.768 119.950 0.022 0.000 2.569 106 F HA 0.383 4.910 4.527 0.000 0.000 0.312 106 F C 0.022 175.839 175.800 0.027 0.000 1.109 106 F CA -0.790 57.229 58.000 0.033 0.000 0.919 106 F CB 2.523 41.559 39.000 0.059 0.000 1.211 106 F HN 0.266 nan 8.300 nan 0.000 0.446 107 S N 4.090 119.888 115.700 0.165 0.000 2.640 107 S HA 0.766 5.236 4.470 0.000 0.000 0.320 107 S C -1.044 173.620 174.600 0.106 0.000 1.097 107 S CA -0.446 57.813 58.200 0.099 0.000 1.092 107 S CB 0.239 63.467 63.200 0.046 0.000 0.988 107 S HN 0.573 nan 8.310 nan 0.000 0.470 108 L N 3.454 124.729 121.223 0.086 0.000 2.325 108 L HA 0.544 4.884 4.340 0.000 0.000 0.278 108 L C 0.475 177.366 176.870 0.035 0.000 1.023 108 L CA -0.818 54.062 54.840 0.068 0.000 0.811 108 L CB 1.963 44.056 42.059 0.056 0.000 1.249 108 L HN 0.494 nan 8.230 nan 0.000 0.431 109 S N 0.583 116.305 115.700 0.037 0.000 2.580 109 S HA 0.418 4.888 4.470 0.000 0.000 0.274 109 S C 0.192 174.802 174.600 0.016 0.000 1.329 109 S CA -0.651 57.564 58.200 0.026 0.000 1.036 109 S CB 1.137 64.356 63.200 0.032 0.000 0.919 109 S HN 0.754 nan 8.310 nan 0.000 0.515 110 T N -0.031 114.530 114.554 0.012 0.000 2.910 110 T HA 0.796 5.146 4.350 0.000 0.000 0.287 110 T C -0.740 173.973 174.700 0.021 0.000 1.050 110 T CA -0.935 61.169 62.100 0.006 0.000 1.011 110 T CB 0.603 69.467 68.868 -0.007 0.000 1.195 110 T HN 0.405 nan 8.240 nan 0.000 0.540 111 L N 0.819 122.060 121.223 0.029 0.000 2.422 111 L HA 0.507 4.847 4.340 0.000 0.000 0.264 111 L C -2.709 174.189 176.870 0.046 0.000 0.984 111 L CA -2.733 52.135 54.840 0.045 0.000 0.819 111 L CB 2.837 44.937 42.059 0.068 0.000 1.330 111 L HN 0.481 nan 8.230 nan 0.000 0.410 112 P HA -0.038 nan 4.420 nan 0.000 0.262 112 P C 0.151 177.490 177.300 0.065 0.000 1.182 112 P CA 0.204 63.329 63.100 0.043 0.000 0.761 112 P CB 0.889 32.612 31.700 0.039 0.000 0.795 113 A N 4.680 127.524 122.820 0.039 0.000 1.972 113 A HA -0.162 4.158 4.320 0.000 0.000 0.219 113 A C 2.099 179.738 177.584 0.092 0.000 1.169 113 A CA 1.931 53.992 52.037 0.040 0.000 0.635 113 A CB -1.398 17.594 19.000 -0.012 0.000 0.810 113 A HN 0.549 nan 8.150 nan 0.000 0.446 114 A N -0.194 122.665 122.820 0.066 0.000 2.070 114 A HA -0.135 4.185 4.320 0.000 0.000 0.220 114 A C 1.460 179.092 177.584 0.080 0.000 1.159 114 A CA 1.710 53.785 52.037 0.064 0.000 0.656 114 A CB -0.350 18.674 19.000 0.041 0.000 0.800 114 A HN 0.444 nan 8.150 nan 0.000 0.453 115 D N -1.821 118.636 120.400 0.094 0.000 2.349 115 D HA 0.114 4.754 4.640 0.000 0.000 0.215 115 D C -0.038 176.326 176.300 0.107 0.000 1.016 115 D CA -0.048 54.001 54.000 0.080 0.000 0.870 115 D CB -0.143 40.696 40.800 0.064 0.000 0.917 115 D HN 0.400 nan 8.370 nan 0.000 0.524 116 F N 2.244 122.196 119.950 0.004 0.000 2.504 116 F HA 0.225 4.752 4.527 0.000 0.000 0.369 116 F C -1.866 173.937 175.800 0.004 0.000 1.082 116 F CA -2.087 55.916 58.000 0.004 0.000 1.216 116 F CB 0.595 39.598 39.000 0.004 0.000 1.108 116 F HN -0.231 nan 8.300 nan 0.000 0.554 117 P HA 0.151 nan 4.420 nan 0.000 0.269 117 P C -0.727 176.486 177.300 -0.146 0.000 1.209 117 P CA 0.132 63.066 63.100 -0.277 0.000 0.776 117 P CB 0.431 31.916 31.700 -0.357 0.000 0.876 118 N N 0.824 119.510 118.700 -0.023 0.000 2.036 118 N HA 0.154 4.895 4.740 0.000 0.000 0.228 118 N C -0.856 174.679 175.510 0.043 0.000 1.368 118 N CA -0.374 52.710 53.050 0.057 0.000 0.846 118 N CB 0.123 38.675 38.487 0.109 0.000 1.145 118 N HN 0.135 nan 8.380 nan 0.000 0.502 119 L N 2.692 123.919 121.223 0.006 0.000 2.785 119 L HA -0.165 4.175 4.340 0.000 0.000 0.590 119 L C -1.165 175.750 176.870 0.075 0.000 1.000 119 L CA 0.235 55.085 54.840 0.016 0.000 1.306 119 L CB -0.918 41.145 42.059 0.006 0.000 1.738 119 L HN 0.446 nan 8.230 nan 0.000 0.846 120 D N 2.324 122.758 120.400 0.057 0.000 2.487 120 D HA 0.156 4.796 4.640 0.000 0.000 0.243 120 D C 0.230 176.613 176.300 0.139 0.000 1.154 120 D CA -0.148 53.896 54.000 0.073 0.000 0.876 120 D CB 0.470 41.297 40.800 0.044 0.000 1.161 120 D HN 0.282 nan 8.370 nan 0.000 0.478 121 D N 1.787 122.257 120.400 0.116 0.000 2.914 121 D HA -0.067 4.573 4.640 0.000 0.000 0.193 121 D C 0.231 176.654 176.300 0.206 0.000 1.104 121 D CA 0.783 54.843 54.000 0.100 0.000 0.769 121 D CB 0.080 40.883 40.800 0.006 0.000 1.156 121 D HN 0.587 nan 8.370 nan 0.000 0.511 122 W N 0.012 121.295 121.300 -0.028 0.000 3.042 122 W HA 0.496 5.156 4.660 0.000 0.000 0.342 122 W C -1.084 175.420 176.519 -0.025 0.000 1.240 122 W CA -0.965 56.364 57.345 -0.027 0.000 1.166 122 W CB 0.840 30.277 29.460 -0.037 0.000 1.469 122 W HN 0.194 nan 8.180 nan 0.000 0.579 123 Q N 1.722 121.607 119.800 0.141 0.000 2.333 123 Q HA 0.406 4.746 4.340 0.000 0.000 0.267 123 Q C -0.588 175.467 176.000 0.091 0.000 1.012 123 Q CA -0.345 55.434 55.803 -0.039 0.000 0.824 123 Q CB 2.106 30.847 28.738 0.004 0.000 1.290 123 Q HN 0.468 nan 8.270 nan 0.000 0.449 124 S N 3.023 118.661 115.700 -0.102 0.000 2.533 124 S HA 0.102 4.572 4.470 0.000 0.000 0.282 124 S C 0.210 174.844 174.600 0.057 0.000 1.304 124 S CA -0.020 58.204 58.200 0.041 0.000 1.063 124 S CB 0.367 63.518 63.200 -0.082 0.000 0.881 124 S HN 0.706 nan 8.310 nan 0.000 0.493 125 E N 2.778 123.025 120.200 0.078 0.000 2.453 125 E HA 0.255 4.605 4.350 0.000 0.000 0.211 125 E C -0.535 176.068 176.600 0.005 0.000 0.897 125 E CA 0.339 56.765 56.400 0.043 0.000 1.063 125 E CB 0.973 30.715 29.700 0.069 0.000 1.080 125 E HN 0.435 nan 8.360 nan 0.000 0.512 126 V N 1.809 121.708 119.914 -0.024 0.000 2.733 126 V HA 0.343 4.463 4.120 0.000 0.000 0.306 126 V C -0.840 175.269 176.094 0.026 0.000 1.084 126 V CA -0.655 61.644 62.300 -0.002 0.000 0.905 126 V CB 2.521 34.285 31.823 -0.098 0.000 1.010 126 V HN -0.034 nan 8.190 nan 0.000 0.424 127 E N 4.430 124.675 120.200 0.075 0.000 2.356 127 E HA 0.794 5.144 4.350 0.000 0.000 0.275 127 E C -1.694 174.977 176.600 0.119 0.000 0.904 127 E CA -0.627 55.757 56.400 -0.026 0.000 0.757 127 E CB 3.121 32.800 29.700 -0.035 0.000 1.232 127 E HN 0.571 nan 8.360 nan 0.000 0.442 128 F N -2.134 117.828 119.950 0.020 0.000 2.703 128 F HA 0.547 5.074 4.527 0.000 0.000 0.308 128 F C -1.094 174.725 175.800 0.031 0.000 1.126 128 F CA -0.886 57.127 58.000 0.021 0.000 0.959 128 F CB 1.269 40.283 39.000 0.023 0.000 1.297 128 F HN 0.130 nan 8.300 nan 0.000 0.441 129 T N 3.650 118.334 114.554 0.216 0.000 2.855 129 T HA 0.824 5.174 4.350 0.000 0.000 0.281 129 T C -0.707 174.119 174.700 0.210 0.000 1.007 129 T CA -0.649 61.531 62.100 0.133 0.000 1.009 129 T CB 1.513 70.423 68.868 0.071 0.000 0.983 129 T HN 0.879 nan 8.240 nan 0.000 0.455 130 L N 0.538 121.867 121.223 0.177 0.000 2.479 130 L HA 0.852 5.192 4.340 0.000 0.000 0.255 130 L C -3.276 173.660 176.870 0.109 0.000 1.026 130 L CA -3.014 51.923 54.840 0.162 0.000 0.842 130 L CB 1.636 43.830 42.059 0.225 0.000 1.444 130 L HN 0.278 nan 8.230 nan 0.000 0.409 131 P HA 0.228 nan 4.420 nan 0.000 0.275 131 P C -0.242 177.100 177.300 0.070 0.000 1.228 131 P CA -0.232 62.907 63.100 0.066 0.000 0.786 131 P CB 0.851 32.582 31.700 0.053 0.000 0.927 132 Q N 1.954 121.789 119.800 0.059 0.000 2.181 132 Q HA -0.206 4.134 4.340 0.000 0.000 0.205 132 Q C 1.972 178.003 176.000 0.052 0.000 0.980 132 Q CA 1.860 57.695 55.803 0.055 0.000 0.862 132 Q CB -0.532 28.232 28.738 0.042 0.000 0.905 132 Q HN 0.567 nan 8.270 nan 0.000 0.429 133 A N 0.543 123.391 122.820 0.046 0.000 1.940 133 A HA -0.203 4.117 4.320 0.000 0.000 0.219 133 A C 2.214 179.827 177.584 0.047 0.000 1.176 133 A CA 1.923 53.985 52.037 0.041 0.000 0.631 133 A CB -0.797 18.224 19.000 0.034 0.000 0.814 133 A HN 0.320 nan 8.150 nan 0.000 0.446 134 T N -0.620 113.967 114.554 0.056 0.000 2.777 134 T HA -0.145 4.205 4.350 0.000 0.000 0.266 134 T C 1.926 176.673 174.700 0.078 0.000 1.040 134 T CA 1.822 63.958 62.100 0.059 0.000 1.141 134 T CB -0.256 68.650 68.868 0.064 0.000 0.868 134 T HN 0.449 nan 8.240 nan 0.000 0.444 135 M N 1.595 121.255 119.600 0.101 0.000 2.117 135 M HA 0.018 4.498 4.480 0.000 0.000 0.262 135 M C 2.065 178.427 176.300 0.103 0.000 1.065 135 M CA 1.656 57.036 55.300 0.134 0.000 1.114 135 M CB -0.376 32.302 32.600 0.130 0.000 1.361 135 M HN 0.043 nan 8.290 nan 0.000 0.408 136 K N -0.629 119.814 120.400 0.070 0.000 2.032 136 K HA -0.263 4.058 4.320 0.000 0.000 0.209 136 K C 2.194 178.828 176.600 0.055 0.000 1.048 136 K CA 1.893 58.213 56.287 0.055 0.000 0.927 136 K CB -0.236 32.288 32.500 0.039 0.000 0.712 136 K HN 0.287 nan 8.250 nan 0.000 0.441 137 R N 1.130 121.660 120.500 0.050 0.000 2.083 137 R HA -0.086 4.254 4.340 0.000 0.000 0.237 137 R C 2.116 178.438 176.300 0.036 0.000 1.137 137 R CA 1.669 57.794 56.100 0.043 0.000 0.951 137 R CB -0.781 29.539 30.300 0.034 0.000 0.851 137 R HN 0.296 nan 8.270 nan 0.000 0.434 138 L N -0.155 121.083 121.223 0.026 0.000 2.046 138 L HA -0.147 4.193 4.340 0.000 0.000 0.208 138 L C 2.468 179.317 176.870 -0.036 0.000 1.077 138 L CA 1.496 56.322 54.840 -0.024 0.000 0.747 138 L CB -0.381 41.669 42.059 -0.015 0.000 0.896 138 L HN 0.242 nan 8.230 nan 0.000 0.432 139 I N -0.675 119.915 120.570 0.033 0.000 2.277 139 I HA -0.214 3.956 4.170 0.000 0.000 0.243 139 I C 2.424 178.580 176.117 0.065 0.000 1.094 139 I CA 1.096 62.425 61.300 0.047 0.000 1.393 139 I CB -0.284 37.780 38.000 0.107 0.000 1.078 139 I HN 0.234 nan 8.210 nan 0.000 0.417 140 E N 1.155 121.404 120.200 0.082 0.000 2.118 140 E HA -0.218 4.132 4.350 0.000 0.000 0.195 140 E C 2.233 178.943 176.600 0.184 0.000 0.992 140 E CA 1.297 57.766 56.400 0.116 0.000 0.804 140 E CB -0.183 29.568 29.700 0.085 0.000 0.741 140 E HN 0.504 nan 8.360 nan 0.000 0.458 141 A N 0.895 123.810 122.820 0.158 0.000 2.121 141 A HA -0.114 4.206 4.320 0.000 0.000 0.218 141 A C 2.180 179.953 177.584 0.314 0.000 1.154 141 A CA 1.821 54.010 52.037 0.254 0.000 0.679 141 A CB -0.282 18.800 19.000 0.137 0.000 0.795 141 A HN 0.378 nan 8.150 nan 0.000 0.458 142 T N -5.238 109.377 114.554 0.101 0.000 2.992 142 T HA 0.105 4.455 4.350 0.000 0.000 0.255 142 T C 1.651 176.213 174.700 -0.230 0.000 0.938 142 T CA 0.601 62.626 62.100 -0.124 0.000 0.895 142 T CB -0.270 68.475 68.868 -0.205 0.000 1.221 142 T HN 0.317 nan 8.240 nan 0.000 0.512 143 Q N 1.008 120.793 119.800 -0.025 0.000 2.156 143 Q HA -0.212 4.129 4.340 0.000 0.000 0.211 143 Q C 1.896 177.905 176.000 0.016 0.000 0.995 143 Q CA 2.522 58.337 55.803 0.018 0.000 0.877 143 Q CB -0.561 28.242 28.738 0.110 0.000 0.920 143 Q HN 0.826 nan 8.270 nan 0.000 0.416 144 F N -1.210 118.780 119.950 0.066 0.000 2.333 144 F HA 0.009 4.536 4.527 0.000 0.000 0.300 144 F C 1.726 177.558 175.800 0.053 0.000 1.083 144 F CA 1.041 59.089 58.000 0.081 0.000 1.395 144 F CB -0.490 38.547 39.000 0.062 0.000 1.056 144 F HN -0.134 nan 8.300 nan 0.000 0.529 145 S N 0.553 115.824 115.700 -0.715 0.000 2.593 145 S HA 0.218 4.688 4.470 0.000 0.000 0.217 145 S C 0.797 175.238 174.600 -0.265 0.000 0.966 145 S CA -0.183 57.731 58.200 -0.477 0.000 0.914 145 S CB -0.455 62.393 63.200 -0.587 0.000 0.776 145 S HN 0.258 nan 8.310 nan 0.000 0.523 146 M N 1.817 121.287 119.600 -0.218 0.000 2.243 146 M HA 0.297 4.777 4.480 0.000 0.000 0.341 146 M C 0.510 176.605 176.300 -0.341 0.000 1.130 146 M CA -0.322 54.876 55.300 -0.169 0.000 1.162 146 M CB 0.377 32.930 32.600 -0.079 0.000 1.497 146 M HN 0.142 nan 8.290 nan 0.000 0.456 147 A N 2.282 124.965 122.820 -0.228 0.000 2.386 147 A HA 0.247 4.567 4.320 0.000 0.000 0.248 147 A C -0.595 176.810 177.584 -0.298 0.000 1.082 147 A CA -0.330 51.558 52.037 -0.249 0.000 0.789 147 A CB 0.172 19.108 19.000 -0.106 0.000 1.025 147 A HN 0.787 nan 8.150 nan 0.000 0.490 148 H N 1.327 120.433 119.070 0.061 0.000 2.638 148 H HA 0.294 4.850 4.556 0.000 0.000 0.303 148 H C -0.454 174.903 175.328 0.049 0.000 1.034 148 H CA 0.013 56.096 56.048 0.059 0.000 1.225 148 H CB 0.785 30.587 29.762 0.066 0.000 1.394 148 H HN 0.860 nan 8.280 nan 0.000 0.477 149 Q N 1.238 121.122 119.800 0.141 0.000 2.459 149 Q HA -0.181 4.159 4.340 0.000 0.000 0.322 149 Q C -0.455 175.580 176.000 0.057 0.000 1.427 149 Q CA 0.765 56.622 55.803 0.090 0.000 0.861 149 Q CB -0.542 28.248 28.738 0.088 0.000 1.137 149 Q HN 0.658 nan 8.270 nan 0.000 0.394 150 D N -0.102 120.313 120.400 0.025 0.000 2.175 150 D HA 0.239 4.879 4.640 0.000 0.000 0.248 150 D C 1.373 177.643 176.300 -0.050 0.000 1.047 150 D CA 0.244 54.231 54.000 -0.022 0.000 0.883 150 D CB 1.650 42.410 40.800 -0.068 0.000 1.180 150 D HN 0.069 nan 8.370 nan 0.000 0.438 151 V N 2.639 122.516 119.914 -0.063 0.000 2.568 151 V HA -0.121 3.999 4.120 0.000 0.000 0.253 151 V C 1.243 177.232 176.094 -0.175 0.000 1.072 151 V CA 1.072 63.333 62.300 -0.065 0.000 1.084 151 V CB -0.700 31.089 31.823 -0.055 0.000 0.676 151 V HN 0.431 nan 8.190 nan 0.000 0.469 152 R N 1.007 121.298 120.500 -0.350 0.000 4.496 152 R HA 0.228 4.568 4.340 0.000 0.000 0.211 152 R C 1.384 177.142 176.300 -0.904 0.000 1.738 152 R CA 0.279 55.894 56.100 -0.809 0.000 1.528 152 R CB -0.686 29.110 30.300 -0.840 0.000 1.414 152 R HN 0.790 nan 8.270 nan 0.000 0.812 153 Y N 0.107 120.223 120.300 -0.308 0.000 2.292 153 Y HA -0.439 4.111 4.550 0.000 0.000 0.268 153 Y C 1.712 177.581 175.900 -0.051 0.000 1.312 153 Y CA 1.650 59.666 58.100 -0.141 0.000 1.096 153 Y CB -1.386 37.034 38.460 -0.066 0.000 0.900 153 Y HN 0.477 nan 8.280 nan 0.000 0.528 154 Y N -0.541 119.714 120.300 -0.074 0.000 2.639 154 Y HA 0.124 4.674 4.550 0.000 0.000 0.297 154 Y C 1.647 177.632 175.900 0.140 0.000 1.151 154 Y CA 0.058 58.236 58.100 0.129 0.000 1.335 154 Y CB -1.226 37.272 38.460 0.064 0.000 0.994 154 Y HN 0.317 nan 8.280 nan 0.000 0.548 155 L N 0.334 121.644 121.223 0.146 0.000 2.446 155 L HA 0.064 4.404 4.340 0.000 0.000 0.219 155 L C 1.174 178.108 176.870 0.107 0.000 1.116 155 L CA 0.485 55.402 54.840 0.128 0.000 0.844 155 L CB -0.343 41.664 42.059 -0.085 0.000 0.970 155 L HN 0.292 nan 8.230 nan 0.000 0.457 156 N N -0.151 118.608 118.700 0.098 0.000 2.461 156 N HA 0.014 4.754 4.740 0.000 0.000 0.188 156 N C 0.838 176.422 175.510 0.124 0.000 1.134 156 N CA 0.044 53.144 53.050 0.083 0.000 0.878 156 N CB 0.328 38.868 38.487 0.089 0.000 0.972 156 N HN 0.266 nan 8.380 nan 0.000 0.456 157 G N 0.120 109.033 108.800 0.189 0.000 3.075 157 G HA2 0.627 4.587 3.960 0.000 0.000 0.253 157 G HA3 0.627 4.587 3.960 0.000 0.000 0.253 157 G C -1.227 173.758 174.900 0.141 0.000 1.353 157 G CA -0.560 44.643 45.100 0.171 0.000 1.051 157 G HN -0.009 nan 8.290 nan 0.000 0.553 158 M N 0.576 120.223 119.600 0.080 0.000 2.326 158 M HA 0.543 5.023 4.480 0.000 0.000 0.306 158 M C -1.498 174.671 176.300 -0.217 0.000 1.054 158 M CA -0.935 54.317 55.300 -0.079 0.000 0.922 158 M CB 2.010 34.592 32.600 -0.030 0.000 1.632 158 M HN 0.446 nan 8.290 nan 0.000 0.436 159 L N 5.115 125.948 121.223 -0.649 0.000 2.319 159 L HA 0.478 4.818 4.340 0.000 0.000 0.280 159 L C -1.965 174.640 176.870 -0.441 0.000 1.099 159 L CA 0.673 55.109 54.840 -0.672 0.000 0.828 159 L CB 0.261 41.603 42.059 -1.195 0.000 1.150 159 L HN 0.583 nan 8.230 nan 0.000 0.442 160 F N 4.368 124.208 119.950 -0.183 0.000 2.402 160 F HA 0.475 5.002 4.527 0.000 0.000 0.355 160 F C 0.185 175.958 175.800 -0.045 0.000 1.123 160 F CA -0.415 57.537 58.000 -0.080 0.000 1.021 160 F CB 1.339 40.343 39.000 0.007 0.000 1.160 160 F HN 0.552 nan 8.300 nan 0.000 0.451 161 E N 2.243 122.460 120.200 0.029 0.000 2.234 161 E HA 0.477 4.827 4.350 0.000 0.000 0.266 161 E C -1.212 175.388 176.600 -0.000 0.000 0.877 161 E CA -0.766 55.653 56.400 0.032 0.000 0.758 161 E CB 1.642 31.334 29.700 -0.014 0.000 1.170 161 E HN 0.580 nan 8.360 nan 0.000 0.415 162 T N 1.352 115.916 114.554 0.017 0.000 2.795 162 T HA 0.506 4.856 4.350 0.000 0.000 0.282 162 T C -0.295 174.392 174.700 -0.023 0.000 0.980 162 T CA -0.806 61.252 62.100 -0.069 0.000 1.012 162 T CB 1.402 70.203 68.868 -0.111 0.000 0.936 162 T HN 0.535 nan 8.240 nan 0.000 0.457 163 E N 1.862 122.035 120.200 -0.045 0.000 2.307 163 E HA 0.480 4.830 4.350 0.000 0.000 0.280 163 E C 0.722 177.306 176.600 -0.028 0.000 0.900 163 E CA -0.105 56.285 56.400 -0.016 0.000 0.790 163 E CB 0.809 30.512 29.700 0.005 0.000 1.261 163 E HN 1.113 nan 8.360 nan 0.000 0.405 164 G N 4.449 113.238 108.800 -0.018 0.000 2.602 164 G HA2 -0.379 3.581 3.960 0.000 0.000 0.310 164 G HA3 -0.379 3.581 3.960 0.000 0.000 0.310 164 G C 0.537 175.416 174.900 -0.035 0.000 1.183 164 G CA 0.642 45.731 45.100 -0.019 0.000 0.979 164 G HN 0.625 nan 8.290 nan 0.000 0.545 165 E N 1.569 121.747 120.200 -0.038 0.000 2.538 165 E HA 0.233 4.583 4.350 0.000 0.000 0.207 165 E C 0.226 176.783 176.600 -0.071 0.000 1.002 165 E CA -0.023 56.349 56.400 -0.048 0.000 0.952 165 E CB 0.563 30.247 29.700 -0.027 0.000 1.031 165 E HN 0.591 nan 8.360 nan 0.000 0.476 166 E N 1.166 121.319 120.200 -0.077 0.000 2.202 166 E HA 0.373 4.723 4.350 0.000 0.000 0.272 166 E C -1.096 175.423 176.600 -0.136 0.000 0.951 166 E CA -0.883 55.463 56.400 -0.090 0.000 0.813 166 E CB 2.217 31.877 29.700 -0.066 0.000 1.151 166 E HN -0.092 nan 8.360 nan 0.000 0.398 167 L N 2.512 123.650 121.223 -0.142 0.000 2.322 167 L HA 0.470 4.810 4.340 0.000 0.000 0.281 167 L C -0.821 175.980 176.870 -0.116 0.000 1.014 167 L CA -0.269 54.480 54.840 -0.152 0.000 0.815 167 L CB 1.280 43.252 42.059 -0.144 0.000 1.247 167 L HN 0.523 nan 8.230 nan 0.000 0.421 168 R N 2.240 122.658 120.500 -0.135 0.000 2.744 168 R HA 0.816 5.156 4.340 0.000 0.000 0.279 168 R C -1.424 174.679 176.300 -0.328 0.000 0.977 168 R CA -0.238 55.732 56.100 -0.217 0.000 0.906 168 R CB 1.852 32.014 30.300 -0.231 0.000 1.197 168 R HN 0.806 nan 8.270 nan 0.000 0.463 169 T N -0.152 114.150 114.554 -0.420 0.000 2.863 169 T HA 0.662 5.013 4.350 0.000 0.000 0.285 169 T C -0.701 173.720 174.700 -0.465 0.000 1.009 169 T CA -0.702 61.046 62.100 -0.587 0.000 0.989 169 T CB 1.826 70.290 68.868 -0.674 0.000 1.004 169 T HN 0.235 nan 8.240 nan 0.000 0.455 170 V N 0.928 120.573 119.914 -0.448 0.000 2.760 170 V HA 0.899 5.019 4.120 0.000 0.000 0.309 170 V C -0.373 175.615 176.094 -0.176 0.000 1.077 170 V CA -0.974 61.157 62.300 -0.282 0.000 0.910 170 V CB 1.673 33.411 31.823 -0.140 0.000 1.008 170 V HN 1.423 nan 8.190 nan 0.000 0.424 171 A N 2.285 125.072 122.820 -0.055 0.000 2.455 171 A HA 0.947 5.267 4.320 0.000 0.000 0.300 171 A C -0.651 176.938 177.584 0.008 0.000 1.040 171 A CA -0.526 51.529 52.037 0.031 0.000 0.697 171 A CB 2.307 21.225 19.000 -0.137 0.000 1.265 171 A HN 0.897 nan 8.150 nan 0.000 0.407 172 T N 0.014 114.593 114.554 0.041 0.000 2.885 172 T HA 0.507 4.857 4.350 0.000 0.000 0.322 172 T C -1.176 173.445 174.700 -0.130 0.000 1.387 172 T CA 0.189 62.232 62.100 -0.096 0.000 1.041 172 T CB 1.462 70.253 68.868 -0.129 0.000 1.287 172 T HN 0.812 nan 8.240 nan 0.000 0.491 173 D N 0.836 121.138 120.400 -0.163 0.000 2.469 173 D HA 0.341 4.981 4.640 0.000 0.000 0.213 173 D C 1.441 177.612 176.300 -0.214 0.000 1.135 173 D CA 0.754 54.665 54.000 -0.149 0.000 0.834 173 D CB 0.172 40.914 40.800 -0.097 0.000 1.009 173 D HN 1.102 nan 8.370 nan 0.000 0.507 174 G N 0.329 108.973 108.800 -0.261 0.000 2.259 174 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 174 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 174 G C 1.033 175.672 174.900 -0.435 0.000 1.001 174 G CA 0.228 45.109 45.100 -0.364 0.000 0.627 174 G HN 0.425 nan 8.290 nan 0.000 0.501 175 H N 0.496 119.493 119.070 -0.121 0.000 2.506 175 H HA 0.255 4.811 4.556 0.000 0.000 0.289 175 H C 1.484 176.681 175.328 -0.218 0.000 1.009 175 H CA 1.535 57.512 56.048 -0.119 0.000 1.303 175 H CB 0.681 30.397 29.762 -0.077 0.000 1.453 175 H HN 0.694 nan 8.280 nan 0.000 0.526 176 R N 0.348 120.715 120.500 -0.223 0.000 2.740 176 R HA 0.619 4.959 4.340 0.000 0.000 0.273 176 R C -1.499 174.708 176.300 -0.156 0.000 0.998 176 R CA -0.816 55.156 56.100 -0.213 0.000 0.900 176 R CB 1.812 31.885 30.300 -0.379 0.000 1.223 176 R HN 0.073 nan 8.270 nan 0.000 0.466 177 L N 0.200 121.370 121.223 -0.087 0.000 2.409 177 L HA 0.967 5.307 4.340 0.000 0.000 0.262 177 L C -1.414 175.413 176.870 -0.072 0.000 0.992 177 L CA -0.815 53.974 54.840 -0.086 0.000 0.817 177 L CB 2.403 44.433 42.059 -0.048 0.000 1.350 177 L HN 1.010 nan 8.230 nan 0.000 0.411 178 A N 3.478 126.204 122.820 -0.156 0.000 2.386 178 A HA 0.808 5.128 4.320 0.000 0.000 0.311 178 A C -1.664 175.723 177.584 -0.328 0.000 1.068 178 A CA -0.527 51.363 52.037 -0.245 0.000 0.743 178 A CB 2.031 20.897 19.000 -0.223 0.000 1.258 178 A HN 0.829 nan 8.150 nan 0.000 0.429 179 V N 1.625 121.256 119.914 -0.473 0.000 2.777 179 V HA 0.678 4.798 4.120 0.000 0.000 0.306 179 V C -1.316 174.501 176.094 -0.462 0.000 1.112 179 V CA -0.331 61.688 62.300 -0.469 0.000 0.917 179 V CB 1.339 32.824 31.823 -0.563 0.000 1.018 179 V HN 1.614 nan 8.190 nan 0.000 0.426 180 C N 5.248 124.317 119.300 -0.385 0.000 2.686 180 C HA 0.908 5.368 4.460 0.000 0.000 0.318 180 C C -0.286 174.554 174.990 -0.251 0.000 1.160 180 C CA 0.021 58.872 59.018 -0.278 0.000 1.396 180 C CB 1.286 28.911 27.740 -0.193 0.000 1.924 180 C HN 1.043 nan 8.230 nan 0.000 0.471 181 S N 5.932 121.519 115.700 -0.188 0.000 2.536 181 S HA 0.860 5.330 4.470 0.000 0.000 0.287 181 S C -1.034 173.511 174.600 -0.092 0.000 1.101 181 S CA -0.631 57.479 58.200 -0.149 0.000 0.950 181 S CB 1.634 64.749 63.200 -0.141 0.000 1.056 181 S HN 0.778 nan 8.310 nan 0.000 0.481 182 M N 3.410 122.966 119.600 -0.074 0.000 2.433 182 M HA 0.441 4.922 4.480 0.000 0.000 0.290 182 M C -2.989 173.286 176.300 -0.043 0.000 1.173 182 M CA -2.181 53.093 55.300 -0.044 0.000 0.905 182 M CB 2.139 34.724 32.600 -0.025 0.000 1.692 182 M HN 0.310 nan 8.290 nan 0.000 0.462 183 P HA 0.336 nan 4.420 nan 0.000 0.279 183 P C -0.065 177.222 177.300 -0.021 0.000 1.239 183 P CA -0.204 62.879 63.100 -0.029 0.000 0.789 183 P CB 0.705 32.395 31.700 -0.017 0.000 0.933 184 I N -2.116 118.436 120.570 -0.031 0.000 3.817 184 I HA 0.419 4.589 4.170 0.000 0.000 0.325 184 I C 0.888 177.008 176.117 0.004 0.000 1.550 184 I CA -0.540 60.755 61.300 -0.009 0.000 1.100 184 I CB -0.291 37.691 38.000 -0.030 0.000 1.216 184 I HN 0.487 nan 8.210 nan 0.000 0.481 185 G N 1.975 110.775 108.800 -0.001 0.000 2.390 185 G HA2 -0.270 3.690 3.960 0.000 0.000 0.299 185 G HA3 -0.270 3.690 3.960 0.000 0.000 0.299 185 G C -0.224 174.683 174.900 0.011 0.000 1.002 185 G CA 0.620 45.724 45.100 0.006 0.000 0.979 185 G HN 0.714 nan 8.290 nan 0.000 0.513 186 Q N -1.126 118.674 119.800 -0.000 0.000 2.391 186 Q HA 0.553 4.893 4.340 0.000 0.000 0.279 186 Q C -0.602 175.393 176.000 -0.008 0.000 1.028 186 Q CA -0.633 55.175 55.803 0.008 0.000 0.836 186 Q CB 1.891 30.647 28.738 0.030 0.000 1.414 186 Q HN 0.280 nan 8.270 nan 0.000 0.397 187 S N 1.934 117.636 115.700 0.003 0.000 2.411 187 S HA 0.550 5.020 4.470 0.000 0.000 0.294 187 S C -0.978 173.624 174.600 0.003 0.000 1.115 187 S CA -0.345 57.854 58.200 -0.001 0.000 1.071 187 S CB -0.075 63.129 63.200 0.006 0.000 0.967 187 S HN 0.363 nan 8.310 nan 0.000 0.488 188 L N 6.683 127.898 121.223 -0.015 0.000 2.322 188 L HA 0.677 5.017 4.340 0.000 0.000 0.269 188 L C -1.906 174.973 176.870 0.015 0.000 1.012 188 L CA -1.955 52.883 54.840 -0.005 0.000 0.815 188 L CB 1.281 43.299 42.059 -0.069 0.000 1.295 188 L HN 0.467 nan 8.230 nan 0.000 0.438 189 P HA 0.180 nan 4.420 nan 0.000 0.278 189 P C -0.893 176.458 177.300 0.084 0.000 1.238 189 P CA -0.486 62.653 63.100 0.066 0.000 0.794 189 P CB 1.001 32.755 31.700 0.090 0.000 0.955 190 S N 2.126 117.869 115.700 0.072 0.000 2.498 190 S HA 0.164 4.634 4.470 0.000 0.000 0.281 190 S C 0.066 174.740 174.600 0.123 0.000 1.265 190 S CA 0.262 58.503 58.200 0.068 0.000 1.071 190 S CB -0.685 62.534 63.200 0.032 0.000 0.894 190 S HN 0.537 nan 8.310 nan 0.000 0.491 191 H N 1.121 120.205 119.070 0.023 0.000 3.079 191 H HA 0.495 5.051 4.556 0.000 0.000 0.356 191 H C -1.215 174.137 175.328 0.040 0.000 1.221 191 H CA -0.432 55.640 56.048 0.040 0.000 1.185 191 H CB 1.906 31.707 29.762 0.065 0.000 1.882 191 H HN 0.680 nan 8.280 nan 0.000 0.543 192 S N 2.515 118.234 115.700 0.031 0.000 2.541 192 S HA 0.734 5.204 4.470 0.000 0.000 0.271 192 S C -0.943 173.723 174.600 0.109 0.000 1.133 192 S CA -0.219 58.045 58.200 0.107 0.000 0.876 192 S CB 1.814 65.016 63.200 0.003 0.000 1.105 192 S HN 0.741 nan 8.310 nan 0.000 0.470 193 V N -0.791 119.205 119.914 0.137 0.000 3.188 193 V HA 0.736 4.856 4.120 0.000 0.000 0.305 193 V C -1.183 174.949 176.094 0.064 0.000 1.232 193 V CA -1.207 61.159 62.300 0.109 0.000 1.043 193 V CB 1.453 33.364 31.823 0.146 0.000 1.068 193 V HN 1.001 nan 8.190 nan 0.000 0.439 194 I N 1.714 122.317 120.570 0.055 0.000 2.362 194 I HA 0.562 4.732 4.170 0.000 0.000 0.289 194 I C -0.550 175.625 176.117 0.096 0.000 0.994 194 I CA -0.927 60.404 61.300 0.053 0.000 1.158 194 I CB 1.860 39.926 38.000 0.109 0.000 1.315 194 I HN 0.439 nan 8.210 nan 0.000 0.451 195 V N 8.460 128.461 119.914 0.145 0.000 2.439 195 V HA 0.322 4.442 4.120 0.000 0.000 0.282 195 V C -1.885 174.289 176.094 0.135 0.000 1.039 195 V CA -1.709 60.661 62.300 0.117 0.000 0.913 195 V CB 1.314 33.209 31.823 0.120 0.000 0.983 195 V HN 0.587 nan 8.190 nan 0.000 0.460 196 P HA 0.084 nan 4.420 nan 0.000 0.269 196 P C 0.654 178.024 177.300 0.118 0.000 1.209 196 P CA -0.213 62.954 63.100 0.111 0.000 0.776 196 P CB 1.061 32.807 31.700 0.078 0.000 0.876 197 R N 2.231 122.800 120.500 0.115 0.000 2.134 197 R HA -0.256 4.084 4.340 0.000 0.000 0.248 197 R C 2.036 178.392 176.300 0.094 0.000 1.143 197 R CA 2.397 58.562 56.100 0.109 0.000 0.957 197 R CB -0.399 29.969 30.300 0.113 0.000 0.867 197 R HN 0.309 nan 8.270 nan 0.000 0.441 198 K N -0.618 119.835 120.400 0.088 0.000 2.063 198 K HA -0.086 4.234 4.320 0.000 0.000 0.208 198 K C 1.903 178.555 176.600 0.086 0.000 1.048 198 K CA 1.813 58.146 56.287 0.076 0.000 0.928 198 K CB -0.645 31.899 32.500 0.074 0.000 0.713 198 K HN 0.394 nan 8.250 nan 0.000 0.442 199 G N -0.436 108.448 108.800 0.139 0.000 2.408 199 G HA2 -0.176 3.785 3.960 0.000 0.000 0.217 199 G HA3 -0.176 3.785 3.960 0.000 0.000 0.217 199 G C 1.487 176.434 174.900 0.078 0.000 1.150 199 G CA 0.864 46.108 45.100 0.239 0.000 0.776 199 G HN 0.197 nan 8.290 nan 0.000 0.542 200 V N 1.164 121.129 119.914 0.086 0.000 2.295 200 V HA -0.145 3.975 4.120 0.000 0.000 0.246 200 V C 2.777 178.871 176.094 -0.000 0.000 1.049 200 V CA 1.499 63.849 62.300 0.084 0.000 1.024 200 V CB -0.343 31.565 31.823 0.141 0.000 0.648 200 V HN 0.396 nan 8.190 nan 0.000 0.447 201 I N -0.527 120.038 120.570 -0.007 0.000 2.286 201 I HA -0.186 3.984 4.170 0.000 0.000 0.248 201 I C 2.658 178.692 176.117 -0.138 0.000 1.115 201 I CA 1.267 62.544 61.300 -0.040 0.000 1.392 201 I CB -0.354 37.640 38.000 -0.010 0.000 1.065 201 I HN 0.319 nan 8.210 nan 0.000 0.418 202 E N 0.779 120.835 120.200 -0.240 0.000 2.106 202 E HA -0.138 4.212 4.350 0.000 0.000 0.192 202 E C 2.374 178.586 176.600 -0.647 0.000 0.984 202 E CA 1.020 57.126 56.400 -0.490 0.000 0.806 202 E CB -0.127 29.127 29.700 -0.743 0.000 0.750 202 E HN 0.486 nan 8.360 nan 0.000 0.458 203 L N 0.146 121.018 121.223 -0.586 0.000 2.046 203 L HA -0.210 4.130 4.340 0.000 0.000 0.208 203 L C 2.649 179.392 176.870 -0.212 0.000 1.077 203 L CA 0.915 55.519 54.840 -0.393 0.000 0.747 203 L CB -0.385 41.567 42.059 -0.180 0.000 0.896 203 L HN 0.182 nan 8.230 nan 0.000 0.432 204 M N -0.595 118.921 119.600 -0.140 0.000 2.086 204 M HA -0.168 4.312 4.480 0.000 0.000 0.261 204 M C 2.433 178.668 176.300 -0.108 0.000 1.067 204 M CA 1.674 56.927 55.300 -0.078 0.000 1.116 204 M CB -1.039 31.540 32.600 -0.036 0.000 1.348 204 M HN 0.205 nan 8.290 nan 0.000 0.407 205 R N 0.423 120.831 120.500 -0.153 0.000 2.120 205 R HA -0.122 4.218 4.340 0.000 0.000 0.234 205 R C 2.023 178.205 176.300 -0.198 0.000 1.123 205 R CA 1.423 57.427 56.100 -0.160 0.000 0.975 205 R CB -1.030 29.162 30.300 -0.179 0.000 0.866 205 R HN 0.617 nan 8.270 nan 0.000 0.446 206 M N -0.629 118.829 119.600 -0.237 0.000 2.562 206 M HA 0.090 4.570 4.480 0.000 0.000 0.257 206 M C -0.147 176.063 176.300 -0.150 0.000 1.099 206 M CA 0.656 55.806 55.300 -0.249 0.000 1.099 206 M CB 0.025 32.477 32.600 -0.246 0.000 1.427 206 M HN -0.224 nan 8.290 nan 0.000 0.489 207 L N 3.739 124.902 121.223 -0.100 0.000 2.418 207 L HA 0.089 4.429 4.340 0.000 0.000 0.274 207 L C 0.489 177.335 176.870 -0.039 0.000 1.135 207 L CA 0.533 55.347 54.840 -0.044 0.000 0.870 207 L CB 0.508 42.553 42.059 -0.023 0.000 1.154 207 L HN 0.420 nan 8.230 nan 0.000 0.462 208 D N 0.208 120.600 120.400 -0.012 0.000 2.339 208 D HA 0.146 4.786 4.640 0.000 0.000 0.217 208 D C 1.231 177.537 176.300 0.011 0.000 1.050 208 D CA 0.510 54.510 54.000 -0.001 0.000 0.856 208 D CB 0.202 41.019 40.800 0.029 0.000 0.922 208 D HN 0.659 nan 8.370 nan 0.000 0.518 209 G N -0.902 107.905 108.800 0.012 0.000 2.160 209 G HA2 -0.115 3.845 3.960 0.000 0.000 0.251 209 G HA3 -0.115 3.845 3.960 0.000 0.000 0.251 209 G C 0.544 175.457 174.900 0.022 0.000 1.008 209 G CA 0.121 45.231 45.100 0.016 0.000 0.724 209 G HN 0.833 nan 8.290 nan 0.000 0.514 210 G N -1.431 107.385 108.800 0.027 0.000 3.075 210 G HA2 0.559 4.519 3.960 0.000 0.000 0.253 210 G HA3 0.559 4.519 3.960 0.000 0.000 0.253 210 G C 0.196 175.114 174.900 0.030 0.000 1.353 210 G CA 0.332 45.449 45.100 0.028 0.000 1.051 210 G HN -0.005 nan 8.290 nan 0.000 0.553 211 D N -0.032 120.385 120.400 0.028 0.000 2.349 211 D HA 0.035 4.675 4.640 0.000 0.000 0.215 211 D C 0.554 176.873 176.300 0.031 0.000 1.016 211 D CA -0.066 53.951 54.000 0.028 0.000 0.870 211 D CB -0.010 40.804 40.800 0.023 0.000 0.917 211 D HN 0.098 nan 8.370 nan 0.000 0.524 212 N N 2.690 121.411 118.700 0.035 0.000 2.292 212 N HA -0.016 4.724 4.740 0.000 0.000 0.258 212 N C -2.292 173.244 175.510 0.042 0.000 1.261 212 N CA -0.194 52.879 53.050 0.039 0.000 0.845 212 N CB 0.567 39.086 38.487 0.053 0.000 1.064 212 N HN 0.125 nan 8.380 nan 0.000 0.471 213 P HA 0.082 nan 4.420 nan 0.000 0.274 213 P C -0.476 176.856 177.300 0.054 0.000 1.231 213 P CA -0.560 62.566 63.100 0.043 0.000 0.790 213 P CB 0.888 32.606 31.700 0.031 0.000 0.951 214 L N 2.862 124.122 121.223 0.062 0.000 2.262 214 L HA 0.500 4.840 4.340 0.000 0.000 0.288 214 L C -0.052 176.850 176.870 0.052 0.000 1.035 214 L CA -0.687 54.194 54.840 0.069 0.000 0.820 214 L CB 0.541 42.644 42.059 0.072 0.000 1.204 214 L HN 0.203 nan 8.230 nan 0.000 0.424 215 R N 4.151 124.686 120.500 0.059 0.000 2.229 215 R HA 0.683 5.023 4.340 0.000 0.000 0.328 215 R C -1.651 174.654 176.300 0.007 0.000 1.009 215 R CA -0.412 55.699 56.100 0.018 0.000 0.864 215 R CB 1.034 31.331 30.300 -0.005 0.000 1.085 215 R HN 0.490 nan 8.270 nan 0.000 0.453 216 V N 5.388 125.156 119.914 -0.243 0.000 2.513 216 V HA 0.467 4.587 4.120 0.000 0.000 0.299 216 V C -0.389 175.461 176.094 -0.406 0.000 1.035 216 V CA -0.687 61.368 62.300 -0.408 0.000 0.889 216 V CB 1.819 33.138 31.823 -0.840 0.000 0.988 216 V HN 0.729 nan 8.190 nan 0.000 0.440 217 Q N 4.200 123.896 119.800 -0.173 0.000 2.304 217 Q HA 0.654 4.994 4.340 0.000 0.000 0.270 217 Q C -1.387 174.638 176.000 0.042 0.000 1.035 217 Q CA -0.442 55.341 55.803 -0.035 0.000 0.781 217 Q CB 3.070 31.876 28.738 0.114 0.000 1.261 217 Q HN 0.632 nan 8.270 nan 0.000 0.444 218 I N 1.443 122.026 120.570 0.021 0.000 2.433 218 I HA 0.582 4.752 4.170 0.000 0.000 0.292 218 I C 0.259 176.430 176.117 0.090 0.000 1.001 218 I CA -0.604 60.696 61.300 0.000 0.000 1.119 218 I CB 1.906 39.853 38.000 -0.088 0.000 1.289 218 I HN 0.670 nan 8.210 nan 0.000 0.438 219 G N 2.043 110.897 108.800 0.090 0.000 2.820 219 G HA2 0.351 4.311 3.960 0.000 0.000 0.291 219 G HA3 0.351 4.311 3.960 0.000 0.000 0.291 219 G C 0.779 175.724 174.900 0.076 0.000 1.323 219 G CA -0.052 45.162 45.100 0.189 0.000 1.055 219 G HN 0.618 nan 8.290 nan 0.000 0.520 220 S N -0.855 114.914 115.700 0.114 0.000 2.400 220 S HA -0.126 4.344 4.470 0.000 0.000 0.232 220 S C 1.129 175.741 174.600 0.019 0.000 1.025 220 S CA 1.662 59.918 58.200 0.094 0.000 0.993 220 S CB -0.163 63.089 63.200 0.088 0.000 0.808 220 S HN 0.518 nan 8.310 nan 0.000 0.478 221 N N 0.833 119.491 118.700 -0.069 0.000 2.240 221 N HA 0.366 5.106 4.740 0.000 0.000 0.240 221 N C -1.210 174.105 175.510 -0.325 0.000 1.277 221 N CA -0.370 52.593 53.050 -0.145 0.000 0.873 221 N CB 0.697 39.118 38.487 -0.110 0.000 1.222 221 N HN 0.388 nan 8.380 nan 0.000 0.507 222 N N 0.137 118.529 118.700 -0.513 0.000 2.610 222 N HA 0.547 5.287 4.740 0.000 0.000 0.264 222 N C -1.861 173.218 175.510 -0.717 0.000 1.348 222 N CA -0.700 51.845 53.050 -0.841 0.000 0.819 222 N CB 2.395 39.801 38.487 -1.802 0.000 1.521 222 N HN -0.047 nan 8.380 nan 0.000 0.497 223 I N -0.042 120.168 120.570 -0.600 0.000 2.686 223 I HA 0.557 4.727 4.170 0.000 0.000 0.295 223 I C -1.427 174.494 176.117 -0.328 0.000 1.114 223 I CA -0.713 60.370 61.300 -0.362 0.000 1.038 223 I CB 1.708 39.550 38.000 -0.262 0.000 1.238 223 I HN 0.524 nan 8.210 nan 0.000 0.420 224 R N 5.850 126.273 120.500 -0.128 0.000 2.628 224 R HA 0.864 5.204 4.340 0.000 0.000 0.288 224 R C -2.023 174.209 176.300 -0.113 0.000 0.980 224 R CA -0.554 55.482 56.100 -0.106 0.000 0.891 224 R CB 2.070 32.434 30.300 0.107 0.000 1.188 224 R HN 0.699 nan 8.270 nan 0.000 0.450 225 A N 3.908 126.671 122.820 -0.095 0.000 2.356 225 A HA 0.496 4.816 4.320 0.000 0.000 0.310 225 A C -1.460 176.084 177.584 -0.066 0.000 1.075 225 A CA -0.715 51.307 52.037 -0.024 0.000 0.746 225 A CB 1.111 20.162 19.000 0.083 0.000 1.221 225 A HN 0.835 nan 8.150 nan 0.000 0.443 226 H N 1.529 120.629 119.070 0.050 0.000 2.539 226 H HA 0.544 5.100 4.556 0.000 0.000 0.332 226 H C -1.289 174.077 175.328 0.063 0.000 1.031 226 H CA -0.478 55.606 56.048 0.061 0.000 1.206 226 H CB 1.796 31.570 29.762 0.020 0.000 1.446 226 H HN 0.345 nan 8.280 nan 0.000 0.496 227 V N 2.693 122.737 119.914 0.217 0.000 2.569 227 V HA 0.388 4.508 4.120 0.000 0.000 0.301 227 V C 0.888 177.099 176.094 0.195 0.000 1.044 227 V CA 0.029 62.431 62.300 0.170 0.000 0.874 227 V CB 1.325 33.232 31.823 0.140 0.000 1.002 227 V HN 1.185 nan 8.190 nan 0.000 0.424 228 G N 4.653 113.524 108.800 0.117 0.000 2.622 228 G HA2 -0.263 3.697 3.960 0.000 0.000 0.307 228 G HA3 -0.263 3.697 3.960 0.000 0.000 0.307 228 G C 0.223 175.119 174.900 -0.006 0.000 1.226 228 G CA 0.713 45.852 45.100 0.064 0.000 0.997 228 G HN 0.698 nan 8.290 nan 0.000 0.551 229 D N 0.996 121.300 120.400 -0.159 0.000 2.587 229 D HA 0.419 5.059 4.640 0.000 0.000 0.233 229 D C -0.251 175.747 176.300 -0.504 0.000 1.213 229 D CA 0.370 54.172 54.000 -0.329 0.000 0.827 229 D CB -0.026 40.510 40.800 -0.441 0.000 1.006 229 D HN 0.123 nan 8.370 nan 0.000 0.490 230 F N 0.352 120.321 119.950 0.031 0.000 2.540 230 F HA 0.475 5.002 4.527 0.000 0.000 0.317 230 F C -0.102 175.730 175.800 0.054 0.000 1.104 230 F CA -1.060 56.961 58.000 0.034 0.000 0.913 230 F CB 1.618 40.631 39.000 0.022 0.000 1.170 230 F HN -0.298 nan 8.300 nan 0.000 0.450 231 I N 3.796 124.504 120.570 0.231 0.000 2.478 231 I HA 0.307 4.477 4.170 0.000 0.000 0.287 231 I C -1.200 174.990 176.117 0.123 0.000 1.042 231 I CA -0.550 60.800 61.300 0.082 0.000 1.067 231 I CB 1.636 39.637 38.000 0.002 0.000 1.233 231 I HN 0.365 nan 8.210 nan 0.000 0.431 232 F N 5.545 125.450 119.950 -0.076 0.000 2.469 232 F HA 0.811 5.338 4.527 0.000 0.000 0.332 232 F C -0.409 175.339 175.800 -0.086 0.000 1.103 232 F CA -0.141 57.822 58.000 -0.062 0.000 0.979 232 F CB 1.609 40.568 39.000 -0.068 0.000 1.137 232 F HN 0.425 nan 8.300 nan 0.000 0.463 233 T N 4.238 118.242 114.554 -0.917 0.000 2.921 233 T HA 0.510 4.860 4.350 0.000 0.000 0.297 233 T C -1.241 172.863 174.700 -0.993 0.000 1.013 233 T CA -0.743 60.900 62.100 -0.761 0.000 0.990 233 T CB 1.497 70.207 68.868 -0.263 0.000 1.023 233 T HN 0.628 nan 8.240 nan 0.000 0.447 234 S N 1.932 117.135 115.700 -0.829 0.000 2.570 234 S HA 0.591 5.061 4.470 0.000 0.000 0.286 234 S C -0.871 173.487 174.600 -0.403 0.000 1.099 234 S CA -0.919 56.956 58.200 -0.542 0.000 0.913 234 S CB 1.021 64.003 63.200 -0.364 0.000 1.085 234 S HN 0.562 nan 8.310 nan 0.000 0.480 235 K N 2.254 122.486 120.400 -0.280 0.000 2.202 235 K HA 0.428 4.748 4.320 0.000 0.000 0.264 235 K C -0.432 176.060 176.600 -0.179 0.000 1.010 235 K CA -0.338 55.798 56.287 -0.251 0.000 0.940 235 K CB 0.496 32.891 32.500 -0.175 0.000 0.983 235 K HN 0.509 nan 8.250 nan 0.000 0.475 236 L N 1.320 122.446 121.223 -0.161 0.000 2.416 236 L HA 0.318 4.658 4.340 0.000 0.000 0.262 236 L C -0.164 176.694 176.870 -0.020 0.000 1.093 236 L CA -1.151 53.642 54.840 -0.077 0.000 0.801 236 L CB 1.267 43.284 42.059 -0.069 0.000 1.191 236 L HN 0.259 nan 8.230 nan 0.000 0.459 237 V N 0.541 120.486 119.914 0.051 0.000 2.432 237 V HA 0.088 4.208 4.120 0.000 0.000 0.275 237 V C -0.257 175.929 176.094 0.152 0.000 1.043 237 V CA -0.566 61.803 62.300 0.115 0.000 0.925 237 V CB 1.213 33.174 31.823 0.230 0.000 0.985 237 V HN 0.581 nan 8.190 nan 0.000 0.466 238 D N 4.887 125.363 120.400 0.126 0.000 2.402 238 D HA 0.467 5.107 4.640 0.000 0.000 0.235 238 D C 0.376 176.896 176.300 0.368 0.000 1.226 238 D CA 0.558 54.651 54.000 0.155 0.000 0.918 238 D CB 1.403 42.241 40.800 0.064 0.000 1.043 238 D HN 0.783 nan 8.370 nan 0.000 0.506 239 G N 1.005 109.990 108.800 0.308 0.000 2.721 239 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 239 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 239 G C -1.066 173.833 174.900 -0.002 0.000 1.383 239 G CA -0.790 44.497 45.100 0.312 0.000 0.788 239 G HN 0.181 nan 8.290 nan 0.000 0.500 240 R N -0.085 120.221 120.500 -0.323 0.000 2.443 240 R HA 0.488 4.828 4.340 0.000 0.000 0.287 240 R C -1.126 174.831 176.300 -0.571 0.000 1.425 240 R CA -0.955 54.961 56.100 -0.308 0.000 1.300 240 R CB -0.412 29.772 30.300 -0.194 0.000 1.129 240 R HN 0.321 nan 8.270 nan 0.000 0.577 241 F N 4.327 123.973 119.950 -0.507 0.000 2.545 241 F HA 0.260 4.787 4.527 0.000 0.000 0.348 241 F C -1.202 174.435 175.800 -0.272 0.000 1.163 241 F CA -0.899 56.848 58.000 -0.422 0.000 1.331 241 F CB 0.525 39.406 39.000 -0.199 0.000 1.138 241 F HN 0.464 nan 8.300 nan 0.000 0.602 242 P HA 0.078 nan 4.420 nan 0.000 0.276 242 P C -1.468 175.825 177.300 -0.012 0.000 1.252 242 P CA -0.409 62.548 63.100 -0.238 0.000 0.802 242 P CB 0.766 32.269 31.700 -0.328 0.000 1.035 243 D N 0.422 120.801 120.400 -0.035 0.000 2.380 243 D HA 0.032 4.672 4.640 0.000 0.000 0.230 243 D C 1.207 177.471 176.300 -0.059 0.000 1.154 243 D CA -0.578 53.406 54.000 -0.026 0.000 0.859 243 D CB -0.064 40.675 40.800 -0.101 0.000 1.045 243 D HN 0.343 nan 8.370 nan 0.000 0.495 244 Y N 3.771 124.070 120.300 -0.002 0.000 2.298 244 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 244 Y C 1.627 177.506 175.900 -0.035 0.000 1.164 244 Y CA 1.164 59.249 58.100 -0.024 0.000 1.229 244 Y CB -0.359 38.085 38.460 -0.027 0.000 0.977 244 Y HN 0.274 nan 8.280 nan 0.000 0.538 245 R N 0.469 120.410 120.500 -0.931 0.000 2.120 245 R HA -0.105 4.235 4.340 0.000 0.000 0.234 245 R C 2.322 178.452 176.300 -0.283 0.000 1.123 245 R CA 1.612 57.297 56.100 -0.692 0.000 0.975 245 R CB -0.369 29.552 30.300 -0.632 0.000 0.866 245 R HN 0.378 nan 8.270 nan 0.000 0.446 246 R N 0.536 120.909 120.500 -0.210 0.000 2.297 246 R HA 0.034 4.374 4.340 0.000 0.000 0.197 246 R C 1.597 177.851 176.300 -0.077 0.000 0.943 246 R CA 0.248 56.275 56.100 -0.120 0.000 1.038 246 R CB 0.431 30.667 30.300 -0.107 0.000 0.957 246 R HN 0.104 nan 8.270 nan 0.000 0.484 247 V N 0.281 120.158 119.914 -0.061 0.000 3.431 247 V HA 0.223 4.343 4.120 0.000 0.000 0.253 247 V C 0.489 176.582 176.094 -0.003 0.000 1.184 247 V CA 0.014 62.298 62.300 -0.026 0.000 1.104 247 V CB 0.223 32.037 31.823 -0.014 0.000 0.799 247 V HN 0.099 nan 8.190 nan 0.000 0.462 248 L N 2.845 124.069 121.223 0.002 0.000 2.540 248 L HA 0.168 4.508 4.340 0.000 0.000 0.276 248 L C -1.926 174.952 176.870 0.013 0.000 1.212 248 L CA -1.151 53.702 54.840 0.022 0.000 0.893 248 L CB -0.203 41.874 42.059 0.030 0.000 1.138 248 L HN 0.189 nan 8.230 nan 0.000 0.491 249 P HA -0.065 nan 4.420 nan 0.000 0.261 249 P C -0.866 176.449 177.300 0.025 0.000 1.173 249 P CA 0.065 63.183 63.100 0.030 0.000 0.760 249 P CB 0.193 31.919 31.700 0.043 0.000 0.783 250 K N 2.917 123.329 120.400 0.020 0.000 2.228 250 K HA 0.156 4.476 4.320 0.000 0.000 0.284 250 K C -0.432 176.186 176.600 0.030 0.000 1.088 250 K CA -0.617 55.680 56.287 0.016 0.000 0.941 250 K CB -0.513 31.991 32.500 0.007 0.000 1.158 250 K HN 0.314 nan 8.250 nan 0.000 0.438 251 N N 2.329 121.052 118.700 0.039 0.000 2.537 251 N HA -0.108 4.633 4.740 0.000 0.000 0.286 251 N C -2.499 173.058 175.510 0.078 0.000 1.245 251 N CA 0.332 53.417 53.050 0.057 0.000 0.704 251 N CB -0.824 37.689 38.487 0.044 0.000 0.910 251 N HN 0.636 nan 8.380 nan 0.000 0.542 252 P HA 0.156 nan 4.420 nan 0.000 0.262 252 P C 0.552 177.982 177.300 0.216 0.000 1.620 252 P CA -0.315 62.855 63.100 0.116 0.000 1.089 252 P CB 0.497 32.237 31.700 0.066 0.000 1.601 253 D N 3.180 123.690 120.400 0.184 0.000 2.219 253 D HA -0.141 4.499 4.640 0.000 0.000 0.205 253 D C -0.060 176.402 176.300 0.269 0.000 0.970 253 D CA 0.825 54.935 54.000 0.184 0.000 0.851 253 D CB 0.005 40.854 40.800 0.081 0.000 0.943 253 D HN 0.333 nan 8.370 nan 0.000 0.488 254 K N 1.139 121.709 120.400 0.284 0.000 2.262 254 K HA 0.154 4.474 4.320 0.000 0.000 0.288 254 K C -0.888 175.987 176.600 0.458 0.000 1.090 254 K CA -0.309 56.180 56.287 0.336 0.000 0.918 254 K CB 0.316 33.035 32.500 0.365 0.000 1.139 254 K HN 0.148 nan 8.250 nan 0.000 0.462 255 H N 2.124 121.298 119.070 0.172 0.000 2.594 255 H HA 0.233 4.789 4.556 0.000 0.000 0.304 255 H C -0.636 174.857 175.328 0.275 0.000 1.068 255 H CA -0.582 55.571 56.048 0.175 0.000 1.308 255 H CB 0.645 30.463 29.762 0.093 0.000 1.409 255 H HN 0.390 nan 8.280 nan 0.000 0.460 256 L N 3.121 124.536 121.223 0.318 0.000 2.313 256 L HA 0.444 4.784 4.340 0.000 0.000 0.283 256 L C -0.595 176.371 176.870 0.159 0.000 1.013 256 L CA -0.496 54.514 54.840 0.282 0.000 0.816 256 L CB 1.055 43.193 42.059 0.131 0.000 1.236 256 L HN 0.598 nan 8.230 nan 0.000 0.419 257 E N 4.026 124.316 120.200 0.150 0.000 2.212 257 E HA 0.814 5.164 4.350 0.000 0.000 0.268 257 E C -1.226 175.423 176.600 0.082 0.000 0.902 257 E CA -0.824 55.638 56.400 0.103 0.000 0.779 257 E CB 2.334 32.094 29.700 0.100 0.000 1.172 257 E HN 0.737 nan 8.360 nan 0.000 0.409 258 A N 1.318 124.176 122.820 0.063 0.000 2.599 258 A HA 0.696 5.016 4.320 0.000 0.000 0.290 258 A C -0.479 177.129 177.584 0.040 0.000 1.101 258 A CA -0.397 51.670 52.037 0.049 0.000 0.674 258 A CB 1.238 20.265 19.000 0.046 0.000 1.277 258 A HN 0.594 nan 8.150 nan 0.000 0.419 259 G N -0.674 108.144 108.800 0.030 0.000 2.365 259 G HA2 0.361 4.321 3.960 0.000 0.000 0.249 259 G HA3 0.361 4.321 3.960 0.000 0.000 0.249 259 G C 1.037 175.952 174.900 0.025 0.000 1.288 259 G CA 0.473 45.587 45.100 0.024 0.000 0.887 259 G HN 1.411 nan 8.290 nan 0.000 0.524 260 C N 1.783 121.095 119.300 0.020 0.000 2.429 260 C HA -0.091 4.369 4.460 0.000 0.000 0.277 260 C C 2.356 177.355 174.990 0.015 0.000 1.262 260 C CA 1.705 60.732 59.018 0.015 0.000 1.733 260 C CB -0.807 26.933 27.740 -0.000 0.000 2.010 260 C HN 0.974 nan 8.230 nan 0.000 0.483 261 D N -0.303 120.102 120.400 0.009 0.000 2.084 261 D HA -0.117 4.523 4.640 0.000 0.000 0.196 261 D C 2.173 178.481 176.300 0.013 0.000 0.985 261 D CA 1.356 55.360 54.000 0.007 0.000 0.826 261 D CB -0.254 40.547 40.800 0.002 0.000 0.978 261 D HN 0.529 nan 8.370 nan 0.000 0.456 262 L N -0.092 121.137 121.223 0.010 0.000 2.042 262 L HA -0.145 4.195 4.340 0.000 0.000 0.210 262 L C 2.450 179.322 176.870 0.002 0.000 1.076 262 L CA 0.539 55.380 54.840 0.002 0.000 0.749 262 L CB -0.406 41.651 42.059 -0.002 0.000 0.893 262 L HN 0.261 nan 8.230 nan 0.000 0.432 263 L N 0.145 121.384 121.223 0.027 0.000 2.056 263 L HA -0.223 4.117 4.340 0.000 0.000 0.207 263 L C 2.613 179.579 176.870 0.161 0.000 1.078 263 L CA 1.757 56.635 54.840 0.065 0.000 0.749 263 L CB -0.551 41.578 42.059 0.118 0.000 0.901 263 L HN 0.142 nan 8.230 nan 0.000 0.433 264 K N -1.338 119.138 120.400 0.126 0.000 2.026 264 K HA -0.199 4.121 4.320 0.000 0.000 0.208 264 K C 2.042 178.704 176.600 0.103 0.000 1.048 264 K CA 1.357 57.720 56.287 0.127 0.000 0.929 264 K CB -0.092 32.429 32.500 0.035 0.000 0.713 264 K HN 0.337 nan 8.250 nan 0.000 0.439 265 Q N 0.155 119.983 119.800 0.047 0.000 2.124 265 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 265 Q C 2.051 178.057 176.000 0.010 0.000 0.977 265 Q CA 1.551 57.367 55.803 0.023 0.000 0.850 265 Q CB -0.303 28.438 28.738 0.004 0.000 0.901 265 Q HN 0.454 nan 8.270 nan 0.000 0.429 266 A N -0.213 122.592 122.820 -0.025 0.000 1.898 266 A HA -0.120 4.200 4.320 0.000 0.000 0.216 266 A C 1.880 179.400 177.584 -0.107 0.000 1.181 266 A CA 0.949 52.923 52.037 -0.105 0.000 0.620 266 A CB -0.679 18.199 19.000 -0.204 0.000 0.819 266 A HN 0.248 nan 8.150 nan 0.000 0.442 267 F N 0.280 120.225 119.950 -0.009 0.000 2.146 267 F HA -0.046 4.481 4.527 0.000 0.000 0.298 267 F C 2.781 178.574 175.800 -0.011 0.000 1.096 267 F CA 0.722 58.717 58.000 -0.007 0.000 1.275 267 F CB -0.623 38.366 39.000 -0.019 0.000 1.008 267 F HN 0.258 nan 8.300 nan 0.000 0.480 268 A N 0.154 123.075 122.820 0.169 0.000 1.883 268 A HA -0.214 4.106 4.320 0.000 0.000 0.217 268 A C 2.376 179.994 177.584 0.056 0.000 1.186 268 A CA 1.781 53.869 52.037 0.085 0.000 0.624 268 A CB -0.656 18.373 19.000 0.048 0.000 0.822 268 A HN 0.306 nan 8.150 nan 0.000 0.444 269 R N -0.784 119.738 120.500 0.036 0.000 2.066 269 R HA -0.057 4.283 4.340 0.000 0.000 0.232 269 R C 2.513 178.826 176.300 0.022 0.000 1.131 269 R CA 1.204 57.314 56.100 0.016 0.000 0.955 269 R CB -0.484 29.814 30.300 -0.003 0.000 0.851 269 R HN 0.511 nan 8.270 nan 0.000 0.432 270 A N 1.236 124.072 122.820 0.027 0.000 1.972 270 A HA -0.096 4.224 4.320 0.000 0.000 0.219 270 A C 2.313 179.934 177.584 0.063 0.000 1.169 270 A CA 1.602 53.662 52.037 0.037 0.000 0.635 270 A CB -0.516 18.503 19.000 0.031 0.000 0.810 270 A HN 0.405 nan 8.150 nan 0.000 0.446 271 A N -0.125 122.745 122.820 0.084 0.000 2.070 271 A HA -0.039 4.281 4.320 0.000 0.000 0.220 271 A C 1.987 179.593 177.584 0.036 0.000 1.159 271 A CA 1.266 53.344 52.037 0.068 0.000 0.656 271 A CB -0.620 18.421 19.000 0.067 0.000 0.800 271 A HN 0.528 nan 8.150 nan 0.000 0.453 272 I N -0.566 120.021 120.570 0.028 0.000 2.264 272 I HA -0.219 3.951 4.170 0.000 0.000 0.248 272 I C 1.341 177.465 176.117 0.013 0.000 1.111 272 I CA 1.157 62.466 61.300 0.015 0.000 1.382 272 I CB -0.143 37.863 38.000 0.010 0.000 1.060 272 I HN 0.250 nan 8.210 nan 0.000 0.418 273 L N 0.527 121.761 121.223 0.019 0.000 2.791 273 L HA 0.161 4.501 4.340 0.000 0.000 0.239 273 L C 0.861 177.747 176.870 0.026 0.000 1.203 273 L CA -0.334 54.517 54.840 0.018 0.000 1.002 273 L CB -0.441 41.627 42.059 0.016 0.000 1.295 273 L HN 0.211 nan 8.230 nan 0.000 0.504 274 S N -1.712 114.005 115.700 0.030 0.000 2.687 274 S HA 0.203 4.673 4.470 0.000 0.000 0.283 274 S C 0.005 174.620 174.600 0.025 0.000 1.170 274 S CA -0.754 57.469 58.200 0.038 0.000 1.008 274 S CB 1.396 64.625 63.200 0.048 0.000 1.026 274 S HN 0.286 nan 8.310 nan 0.000 0.541 275 N N 0.869 119.593 118.700 0.040 0.000 2.365 275 N HA -0.036 4.704 4.740 0.000 0.000 0.265 275 N C 0.705 176.199 175.510 -0.027 0.000 1.288 275 N CA 0.159 53.222 53.050 0.023 0.000 0.869 275 N CB 0.224 38.766 38.487 0.092 0.000 1.071 275 N HN 0.717 nan 8.380 nan 0.000 0.480 276 E N 2.164 122.331 120.200 -0.056 0.000 2.515 276 E HA -0.148 4.202 4.350 0.000 0.000 0.201 276 E C 0.575 177.099 176.600 -0.127 0.000 1.071 276 E CA 0.709 57.065 56.400 -0.074 0.000 0.880 276 E CB 0.278 29.940 29.700 -0.063 0.000 0.828 276 E HN 0.616 nan 8.360 nan 0.000 0.540 277 K N -0.859 119.418 120.400 -0.205 0.000 2.354 277 K HA 0.119 4.439 4.320 0.000 0.000 0.210 277 K C 1.248 177.652 176.600 -0.326 0.000 1.184 277 K CA 0.119 56.192 56.287 -0.357 0.000 0.880 277 K CB 0.134 32.248 32.500 -0.643 0.000 1.328 277 K HN -0.036 nan 8.250 nan 0.000 0.466 278 F N 1.661 121.577 119.950 -0.057 0.000 2.664 278 F HA 0.175 4.703 4.527 0.000 0.000 0.296 278 F C 0.379 176.118 175.800 -0.101 0.000 1.125 278 F CA 0.143 58.096 58.000 -0.078 0.000 1.444 278 F CB -0.018 38.948 39.000 -0.057 0.000 1.114 278 F HN -0.063 nan 8.300 nan 0.000 0.576 279 R N 0.302 120.838 120.500 0.060 0.000 3.610 279 R HA -0.173 4.167 4.340 0.000 0.000 0.274 279 R C 0.551 176.866 176.300 0.025 0.000 1.123 279 R CA 0.707 56.811 56.100 0.007 0.000 0.747 279 R CB -2.558 27.701 30.300 -0.067 0.000 1.149 279 R HN 0.385 nan 8.270 nan 0.000 0.471 280 G N 0.273 109.117 108.800 0.073 0.000 2.432 280 G HA2 0.460 4.421 3.960 0.000 0.000 0.257 280 G HA3 0.460 4.421 3.960 0.000 0.000 0.257 280 G C 0.320 175.266 174.900 0.077 0.000 1.238 280 G CA 0.107 45.243 45.100 0.059 0.000 0.838 280 G HN 0.233 nan 8.290 nan 0.000 0.547 281 V N -0.073 119.902 119.914 0.103 0.000 3.007 281 V HA 0.855 4.975 4.120 0.000 0.000 0.311 281 V C -0.472 175.705 176.094 0.138 0.000 1.120 281 V CA -1.577 60.812 62.300 0.149 0.000 0.980 281 V CB 1.989 33.960 31.823 0.246 0.000 1.033 281 V HN 0.904 nan 8.190 nan 0.000 0.429 282 R N 2.209 122.788 120.500 0.132 0.000 2.562 282 R HA 0.813 5.153 4.340 0.000 0.000 0.298 282 R C -1.591 174.754 176.300 0.075 0.000 0.961 282 R CA -0.718 55.407 56.100 0.042 0.000 0.881 282 R CB 1.773 32.074 30.300 0.001 0.000 1.159 282 R HN 0.915 nan 8.270 nan 0.000 0.450 283 L N 4.617 125.817 121.223 -0.039 0.000 2.329 283 L HA 0.473 4.813 4.340 0.000 0.000 0.279 283 L C -1.200 175.544 176.870 -0.209 0.000 1.014 283 L CA -0.971 53.885 54.840 0.027 0.000 0.814 283 L CB 1.544 43.704 42.059 0.168 0.000 1.257 283 L HN 0.664 nan 8.230 nan 0.000 0.424 284 Y N 2.322 122.619 120.300 -0.006 0.000 2.376 284 Y HA 0.407 4.957 4.550 0.000 0.000 0.326 284 Y C -0.048 175.818 175.900 -0.057 0.000 0.970 284 Y CA -0.649 57.437 58.100 -0.024 0.000 1.248 284 Y CB 1.943 40.392 38.460 -0.019 0.000 1.117 284 Y HN 0.237 nan 8.280 nan 0.000 0.476 285 V N 4.528 124.438 119.914 -0.007 0.000 2.427 285 V HA 0.841 4.961 4.120 0.000 0.000 0.286 285 V C -0.363 175.696 176.094 -0.059 0.000 1.034 285 V CA -0.024 62.181 62.300 -0.158 0.000 0.893 285 V CB 1.151 32.696 31.823 -0.463 0.000 0.982 285 V HN 0.866 nan 8.190 nan 0.000 0.452 286 S N 3.539 119.245 115.700 0.010 0.000 2.776 286 S HA 0.534 5.004 4.470 0.000 0.000 0.292 286 S C -0.539 174.234 174.600 0.289 0.000 1.187 286 S CA -0.858 57.446 58.200 0.174 0.000 0.834 286 S CB 1.121 64.390 63.200 0.116 0.000 1.199 286 S HN 0.765 nan 8.310 nan 0.000 0.514 287 E N 1.332 121.672 120.200 0.234 0.000 2.905 287 E HA 0.021 4.371 4.350 0.000 0.000 0.240 287 E C 0.005 176.704 176.600 0.165 0.000 0.990 287 E CA 1.165 57.678 56.400 0.188 0.000 0.954 287 E CB -1.238 28.521 29.700 0.099 0.000 0.908 287 E HN 0.644 nan 8.360 nan 0.000 0.532 288 N N 2.720 121.542 118.700 0.203 0.000 2.686 288 N HA -0.321 4.419 4.740 0.000 0.000 0.249 288 N C -0.497 175.074 175.510 0.102 0.000 1.082 288 N CA 0.784 53.922 53.050 0.147 0.000 0.725 288 N CB -0.384 38.157 38.487 0.090 0.000 1.009 288 N HN 0.601 nan 8.380 nan 0.000 0.545 289 Q N 0.098 119.956 119.800 0.097 0.000 2.418 289 Q HA 0.692 5.032 4.340 0.000 0.000 0.282 289 Q C -2.075 173.930 176.000 0.008 0.000 1.044 289 Q CA -0.860 54.969 55.803 0.042 0.000 0.813 289 Q CB 1.832 30.592 28.738 0.037 0.000 1.428 289 Q HN 0.181 nan 8.270 nan 0.000 0.402 290 L N 2.218 123.435 121.223 -0.010 0.000 2.436 290 L HA 0.585 4.925 4.340 0.000 0.000 0.268 290 L C -1.875 174.982 176.870 -0.022 0.000 0.974 290 L CA -0.153 54.673 54.840 -0.023 0.000 0.826 290 L CB 1.908 43.938 42.059 -0.048 0.000 1.291 290 L HN 0.571 nan 8.230 nan 0.000 0.406 291 K N 5.886 126.305 120.400 0.031 0.000 2.450 291 K HA 0.653 4.973 4.320 0.000 0.000 0.257 291 K C -1.572 175.085 176.600 0.094 0.000 0.953 291 K CA -0.461 55.840 56.287 0.023 0.000 0.844 291 K CB 1.007 33.497 32.500 -0.017 0.000 1.103 291 K HN 0.702 nan 8.250 nan 0.000 0.429 292 I N 4.277 124.833 120.570 -0.023 0.000 2.339 292 I HA 0.258 4.428 4.170 0.000 0.000 0.290 292 I C 0.100 176.238 176.117 0.035 0.000 0.994 292 I CA -0.682 60.605 61.300 -0.022 0.000 1.191 292 I CB 1.778 39.599 38.000 -0.298 0.000 1.343 292 I HN 0.689 nan 8.210 nan 0.000 0.458 293 T N 2.608 117.244 114.554 0.137 0.000 2.924 293 T HA 0.928 5.278 4.350 0.000 0.000 0.291 293 T C -0.591 174.175 174.700 0.109 0.000 1.045 293 T CA -0.914 61.252 62.100 0.110 0.000 1.015 293 T CB 2.385 71.344 68.868 0.151 0.000 1.103 293 T HN 0.772 nan 8.240 nan 0.000 0.496 294 A N 2.159 125.024 122.820 0.075 0.000 2.566 294 A HA 0.768 5.088 4.320 0.000 0.000 0.297 294 A C -1.198 176.416 177.584 0.051 0.000 1.059 294 A CA -1.050 51.030 52.037 0.071 0.000 0.691 294 A CB 1.314 20.356 19.000 0.070 0.000 1.282 294 A HN 1.226 nan 8.150 nan 0.000 0.401 295 N N 0.668 119.398 118.700 0.050 0.000 2.494 295 N HA 0.548 5.288 4.740 0.000 0.000 0.270 295 N C -1.301 174.233 175.510 0.041 0.000 1.285 295 N CA -0.526 52.548 53.050 0.039 0.000 0.812 295 N CB 1.654 40.163 38.487 0.036 0.000 1.557 295 N HN 0.724 nan 8.380 nan 0.000 0.487 296 N N -0.576 118.143 118.700 0.031 0.000 3.002 296 N HA 0.590 5.330 4.740 0.000 0.000 0.331 296 N C -2.434 173.093 175.510 0.028 0.000 1.384 296 N CA -1.547 51.521 53.050 0.030 0.000 0.780 296 N CB 0.183 38.680 38.487 0.018 0.000 1.492 296 N HN 0.130 nan 8.380 nan 0.000 0.608 297 P HA -0.035 nan 4.420 nan 0.000 0.217 297 P C 0.223 177.531 177.300 0.013 0.000 1.150 297 P CA 1.329 64.441 63.100 0.021 0.000 0.832 297 P CB 0.106 31.814 31.700 0.014 0.000 0.787 298 E N -0.290 119.915 120.200 0.008 0.000 2.510 298 E HA -0.129 4.221 4.350 0.000 0.000 0.202 298 E C 0.526 177.130 176.600 0.007 0.000 1.072 298 E CA 0.513 56.917 56.400 0.005 0.000 0.883 298 E CB -0.796 28.905 29.700 0.002 0.000 0.818 298 E HN 0.149 nan 8.360 nan 0.000 0.548 299 Q N -1.046 118.760 119.800 0.011 0.000 2.493 299 Q HA -0.200 4.140 4.340 0.000 0.000 0.260 299 Q C -0.824 175.181 176.000 0.009 0.000 0.905 299 Q CA 0.866 56.675 55.803 0.011 0.000 1.140 299 Q CB -2.206 26.536 28.738 0.008 0.000 1.435 299 Q HN 0.538 nan 8.270 nan 0.000 0.581 300 E N 0.723 120.928 120.200 0.009 0.000 2.319 300 E HA 0.446 4.796 4.350 0.000 0.000 0.268 300 E C 0.155 176.761 176.600 0.011 0.000 1.050 300 E CA -0.227 56.177 56.400 0.007 0.000 0.878 300 E CB 1.137 30.841 29.700 0.006 0.000 1.066 300 E HN 0.210 nan 8.360 nan 0.000 0.406 301 E N 0.719 120.923 120.200 0.007 0.000 2.331 301 E HA 0.589 4.939 4.350 0.000 0.000 0.275 301 E C -1.957 174.646 176.600 0.005 0.000 0.895 301 E CA -0.838 55.567 56.400 0.009 0.000 0.753 301 E CB 1.629 31.332 29.700 0.005 0.000 1.216 301 E HN 0.501 nan 8.360 nan 0.000 0.434 302 A N 3.541 126.366 122.820 0.009 0.000 2.386 302 A HA 0.630 4.950 4.320 0.000 0.000 0.311 302 A C -1.110 176.472 177.584 -0.005 0.000 1.068 302 A CA -0.594 51.444 52.037 0.001 0.000 0.743 302 A CB 1.705 20.710 19.000 0.008 0.000 1.258 302 A HN 0.668 nan 8.150 nan 0.000 0.429 303 E N 1.403 121.591 120.200 -0.021 0.000 2.290 303 E HA 0.449 4.799 4.350 0.000 0.000 0.274 303 E C -1.483 175.088 176.600 -0.049 0.000 0.889 303 E CA -0.443 55.936 56.400 -0.036 0.000 0.760 303 E CB 1.385 31.056 29.700 -0.048 0.000 1.206 303 E HN 0.597 nan 8.360 nan 0.000 0.419 304 E N 4.009 124.169 120.200 -0.067 0.000 2.248 304 E HA 0.495 4.845 4.350 0.000 0.000 0.267 304 E C -0.653 175.894 176.600 -0.087 0.000 0.877 304 E CA -0.700 55.648 56.400 -0.085 0.000 0.759 304 E CB 2.205 31.828 29.700 -0.129 0.000 1.182 304 E HN 0.508 nan 8.360 nan 0.000 0.418 305 I N 3.274 123.800 120.570 -0.073 0.000 2.582 305 I HA 0.407 4.577 4.170 0.000 0.000 0.292 305 I C -1.075 175.010 176.117 -0.054 0.000 1.066 305 I CA -1.137 60.126 61.300 -0.061 0.000 1.053 305 I CB 1.436 39.407 38.000 -0.048 0.000 1.241 305 I HN 0.282 nan 8.210 nan 0.000 0.421 306 L N 2.616 123.810 121.223 -0.049 0.000 2.465 306 L HA 0.649 4.989 4.340 0.000 0.000 0.257 306 L C -1.188 175.674 176.870 -0.014 0.000 0.988 306 L CA -0.829 53.990 54.840 -0.035 0.000 0.827 306 L CB 1.052 43.081 42.059 -0.049 0.000 1.397 306 L HN 0.256 nan 8.230 nan 0.000 0.410 307 D N 1.725 122.124 120.400 -0.002 0.000 2.304 307 D HA 0.601 5.241 4.640 0.000 0.000 0.250 307 D C 0.180 176.495 176.300 0.025 0.000 1.107 307 D CA 0.102 54.111 54.000 0.016 0.000 0.885 307 D CB 2.201 43.011 40.800 0.017 0.000 1.192 307 D HN 0.718 nan 8.370 nan 0.000 0.436 308 V N -0.913 119.028 119.914 0.046 0.000 3.165 308 V HA 0.642 4.762 4.120 0.000 0.000 0.309 308 V C -0.290 175.862 176.094 0.096 0.000 1.267 308 V CA -0.863 61.475 62.300 0.063 0.000 1.067 308 V CB 1.891 33.751 31.823 0.061 0.000 1.082 308 V HN 0.380 nan 8.190 nan 0.000 0.451 309 T N 2.398 117.022 114.554 0.117 0.000 2.743 309 T HA 0.675 5.025 4.350 0.000 0.000 0.292 309 T C -1.431 173.405 174.700 0.226 0.000 0.972 309 T CA 0.161 62.340 62.100 0.131 0.000 0.967 309 T CB 0.012 68.939 68.868 0.098 0.000 0.926 309 T HN 0.918 nan 8.240 nan 0.000 0.459 310 Y N 1.547 121.876 120.300 0.049 0.000 2.348 310 Y HA 0.374 4.924 4.550 0.000 0.000 0.321 310 Y C 0.162 176.090 175.900 0.047 0.000 1.163 310 Y CA -0.722 57.412 58.100 0.057 0.000 1.070 310 Y CB 1.560 40.057 38.460 0.061 0.000 1.250 310 Y HN 0.527 nan 8.280 nan 0.000 0.425 311 S N 2.466 117.870 115.700 -0.492 0.000 2.540 311 S HA 0.239 4.709 4.470 0.000 0.000 0.222 311 S C 0.948 175.234 174.600 -0.524 0.000 1.008 311 S CA 0.206 58.186 58.200 -0.366 0.000 0.939 311 S CB 0.522 63.607 63.200 -0.191 0.000 0.865 311 S HN 0.945 nan 8.310 nan 0.000 0.499 312 G N 1.784 109.939 108.800 -1.075 0.000 2.447 312 G HA2 0.540 4.500 3.960 0.000 0.000 0.269 312 G HA3 0.540 4.500 3.960 0.000 0.000 0.269 312 G C 0.014 174.768 174.900 -0.244 0.000 1.455 312 G CA 0.036 44.757 45.100 -0.631 0.000 1.061 312 G HN 0.504 nan 8.290 nan 0.000 0.545 313 A N -1.291 121.565 122.820 0.060 0.000 2.295 313 A HA 0.598 4.918 4.320 0.000 0.000 0.318 313 A C 0.122 177.883 177.584 0.295 0.000 1.134 313 A CA -0.469 51.661 52.037 0.155 0.000 0.827 313 A CB 0.659 19.718 19.000 0.098 0.000 1.136 313 A HN 0.615 nan 8.150 nan 0.000 0.493 314 E N 0.260 120.583 120.200 0.206 0.000 2.373 314 E HA 0.417 4.767 4.350 0.000 0.000 0.267 314 E C -0.167 176.497 176.600 0.107 0.000 1.032 314 E CA 0.380 56.880 56.400 0.167 0.000 0.889 314 E CB 0.619 30.395 29.700 0.127 0.000 0.984 314 E HN 0.661 nan 8.360 nan 0.000 0.425 315 M N -0.049 119.588 119.600 0.062 0.000 2.643 315 M HA 0.445 4.925 4.480 0.000 0.000 0.276 315 M C -1.759 174.501 176.300 -0.066 0.000 1.200 315 M CA -0.804 54.502 55.300 0.010 0.000 0.863 315 M CB 2.140 34.751 32.600 0.018 0.000 1.711 315 M HN 0.143 nan 8.290 nan 0.000 0.492 316 E N 2.199 122.317 120.200 -0.136 0.000 2.165 316 E HA 0.747 5.097 4.350 0.000 0.000 0.266 316 E C -1.571 174.864 176.600 -0.276 0.000 0.889 316 E CA -0.657 55.545 56.400 -0.329 0.000 0.756 316 E CB 3.131 32.592 29.700 -0.398 0.000 1.131 316 E HN 0.658 nan 8.360 nan 0.000 0.411 317 I N 1.308 121.703 120.570 -0.293 0.000 2.686 317 I HA 0.588 4.758 4.170 0.000 0.000 0.295 317 I C -0.598 175.296 176.117 -0.371 0.000 1.114 317 I CA -0.601 60.509 61.300 -0.317 0.000 1.038 317 I CB 1.698 39.532 38.000 -0.275 0.000 1.238 317 I HN 0.604 nan 8.210 nan 0.000 0.420 318 G N 5.516 114.035 108.800 -0.469 0.000 2.400 318 G HA2 0.706 4.666 3.960 0.000 0.000 0.333 318 G HA3 0.706 4.666 3.960 0.000 0.000 0.333 318 G C -1.596 172.960 174.900 -0.573 0.000 1.143 318 G CA -0.337 44.554 45.100 -0.349 0.000 0.914 318 G HN 0.469 nan 8.290 nan 0.000 0.480 319 F N -0.260 119.693 119.950 0.004 0.000 2.631 319 F HA 0.326 4.853 4.527 0.000 0.000 0.308 319 F C 0.022 175.805 175.800 -0.028 0.000 1.097 319 F CA -1.262 56.741 58.000 0.005 0.000 0.952 319 F CB 2.309 41.306 39.000 -0.005 0.000 1.307 319 F HN 0.366 nan 8.300 nan 0.000 0.450 320 N N 1.763 120.568 118.700 0.174 0.000 2.405 320 N HA 0.012 4.752 4.740 0.000 0.000 0.260 320 N C 0.775 176.231 175.510 -0.091 0.000 1.152 320 N CA 0.288 53.281 53.050 -0.096 0.000 0.948 320 N CB 1.590 39.765 38.487 -0.521 0.000 1.111 320 N HN 0.672 nan 8.380 nan 0.000 0.485 321 V N 3.835 123.715 119.914 -0.057 0.000 2.568 321 V HA -0.216 3.905 4.120 0.000 0.000 0.253 321 V C 1.833 177.849 176.094 -0.130 0.000 1.072 321 V CA 2.088 64.339 62.300 -0.082 0.000 1.084 321 V CB -0.307 31.541 31.823 0.042 0.000 0.676 321 V HN 0.716 nan 8.190 nan 0.000 0.469 322 S N -0.854 114.763 115.700 -0.138 0.000 2.368 322 S HA -0.123 4.347 4.470 0.000 0.000 0.224 322 S C 1.743 176.358 174.600 0.025 0.000 1.029 322 S CA 1.493 59.642 58.200 -0.085 0.000 0.988 322 S CB -0.395 62.743 63.200 -0.103 0.000 0.838 322 S HN 0.733 nan 8.310 nan 0.000 0.462 323 Y N 1.540 121.821 120.300 -0.031 0.000 2.181 323 Y HA -0.044 4.506 4.550 0.000 0.000 0.288 323 Y C 2.520 178.343 175.900 -0.129 0.000 1.146 323 Y CA -0.336 57.757 58.100 -0.012 0.000 1.164 323 Y CB -1.320 37.157 38.460 0.027 0.000 0.982 323 Y HN 0.058 nan 8.280 nan 0.000 0.515 324 V N -0.149 119.705 119.914 -0.100 0.000 2.358 324 V HA -0.263 3.857 4.120 0.000 0.000 0.246 324 V C 2.425 178.311 176.094 -0.347 0.000 1.047 324 V CA 1.395 63.477 62.300 -0.364 0.000 1.035 324 V CB -0.821 30.552 31.823 -0.750 0.000 0.658 324 V HN 0.321 nan 8.190 nan 0.000 0.452 325 L N -0.293 120.770 121.223 -0.267 0.000 2.046 325 L HA -0.174 4.166 4.340 0.000 0.000 0.208 325 L C 2.426 179.145 176.870 -0.252 0.000 1.077 325 L CA 1.527 56.243 54.840 -0.206 0.000 0.747 325 L CB -0.755 41.233 42.059 -0.118 0.000 0.896 325 L HN 0.329 nan 8.230 nan 0.000 0.432 326 D N -0.261 119.994 120.400 -0.241 0.000 2.133 326 D HA -0.173 4.468 4.640 0.000 0.000 0.195 326 D C 2.289 178.044 176.300 -0.909 0.000 0.997 326 D CA 1.208 54.920 54.000 -0.480 0.000 0.840 326 D CB -0.239 40.433 40.800 -0.214 0.000 0.947 326 D HN 0.104 nan 8.370 nan 0.000 0.452 327 V N 1.020 120.569 119.914 -0.608 0.000 2.270 327 V HA -0.203 3.917 4.120 0.000 0.000 0.245 327 V C 2.644 178.395 176.094 -0.573 0.000 1.043 327 V CA 1.148 63.035 62.300 -0.689 0.000 1.014 327 V CB -0.473 31.076 31.823 -0.456 0.000 0.645 327 V HN 0.202 nan 8.190 nan 0.000 0.447 328 L N -0.037 120.959 121.223 -0.377 0.000 2.131 328 L HA -0.183 4.158 4.340 0.000 0.000 0.210 328 L C 2.124 178.855 176.870 -0.232 0.000 1.092 328 L CA 1.806 56.499 54.840 -0.245 0.000 0.759 328 L CB -0.799 41.169 42.059 -0.152 0.000 0.903 328 L HN 0.453 nan 8.230 nan 0.000 0.435 329 N N -0.301 118.225 118.700 -0.290 0.000 2.409 329 N HA -0.059 4.681 4.740 0.000 0.000 0.179 329 N C 1.878 177.230 175.510 -0.264 0.000 1.032 329 N CA 0.713 53.619 53.050 -0.240 0.000 0.898 329 N CB 0.034 38.380 38.487 -0.236 0.000 0.971 329 N HN 0.295 nan 8.380 nan 0.000 0.441 330 A N 0.839 123.416 122.820 -0.404 0.000 1.935 330 A HA 0.112 4.432 4.320 0.000 0.000 0.214 330 A C 0.855 178.355 177.584 -0.139 0.000 1.178 330 A CA 0.275 52.135 52.037 -0.295 0.000 0.640 330 A CB -0.181 18.566 19.000 -0.422 0.000 0.825 330 A HN 0.107 nan 8.150 nan 0.000 0.447 331 L N 0.777 121.893 121.223 -0.179 0.000 2.410 331 L HA 0.138 4.478 4.340 0.000 0.000 0.273 331 L C 0.151 176.991 176.870 -0.051 0.000 1.144 331 L CA 0.054 54.852 54.840 -0.069 0.000 0.863 331 L CB 0.797 42.809 42.059 -0.078 0.000 1.140 331 L HN 0.226 nan 8.230 nan 0.000 0.463 332 K N 3.437 123.830 120.400 -0.013 0.000 3.135 332 K HA 0.254 4.574 4.320 0.000 0.000 0.210 332 K C -0.516 176.085 176.600 0.002 0.000 1.176 332 K CA -0.417 55.863 56.287 -0.011 0.000 1.064 332 K CB 0.247 32.745 32.500 -0.003 0.000 1.009 332 K HN 0.670 nan 8.250 nan 0.000 0.472 333 C N -2.332 116.970 119.300 0.003 0.000 2.668 333 C HA 0.458 4.918 4.460 0.000 0.000 0.355 333 C C 1.601 176.597 174.990 0.010 0.000 1.277 333 C CA -0.835 58.190 59.018 0.012 0.000 1.787 333 C CB 1.651 29.404 27.740 0.022 0.000 2.233 333 C HN 0.344 nan 8.230 nan 0.000 0.495 334 E N 0.977 121.186 120.200 0.015 0.000 2.028 334 E HA 0.062 4.412 4.350 0.000 0.000 0.190 334 E C -0.048 176.563 176.600 0.018 0.000 0.984 334 E CA 1.374 57.783 56.400 0.015 0.000 0.800 334 E CB -0.065 29.645 29.700 0.017 0.000 0.758 334 E HN 0.784 nan 8.360 nan 0.000 0.448 335 N N -1.110 117.604 118.700 0.024 0.000 2.240 335 N HA 0.436 5.176 4.740 0.000 0.000 0.302 335 N C -1.704 173.826 175.510 0.033 0.000 1.106 335 N CA -0.578 52.490 53.050 0.030 0.000 0.778 335 N CB 3.131 41.640 38.487 0.036 0.000 1.431 335 N HN -0.076 nan 8.380 nan 0.000 0.479 336 V N 0.871 120.806 119.914 0.034 0.000 2.715 336 V HA 0.582 4.702 4.120 0.000 0.000 0.310 336 V C -0.839 175.280 176.094 0.042 0.000 1.054 336 V CA -0.724 61.596 62.300 0.034 0.000 0.928 336 V CB 1.641 33.474 31.823 0.018 0.000 1.007 336 V HN 0.692 nan 8.190 nan 0.000 0.437 337 R N 5.911 126.434 120.500 0.038 0.000 2.387 337 R HA 0.652 4.993 4.340 0.000 0.000 0.314 337 R C -1.088 175.209 176.300 -0.005 0.000 0.958 337 R CA -0.649 55.469 56.100 0.030 0.000 0.846 337 R CB 1.531 31.849 30.300 0.031 0.000 1.147 337 R HN 0.844 nan 8.270 nan 0.000 0.447 338 M N 5.529 125.125 119.600 -0.007 0.000 2.227 338 M HA 0.362 4.842 4.480 0.000 0.000 0.335 338 M C -0.817 175.444 176.300 -0.064 0.000 1.053 338 M CA -0.470 54.813 55.300 -0.028 0.000 0.973 338 M CB 2.184 34.783 32.600 -0.003 0.000 1.623 338 M HN 0.431 nan 8.290 nan 0.000 0.434 339 M N 4.894 124.435 119.600 -0.099 0.000 2.036 339 M HA 0.439 4.919 4.480 0.000 0.000 0.337 339 M C -1.305 174.996 176.300 0.002 0.000 1.012 339 M CA -0.519 54.694 55.300 -0.144 0.000 0.962 339 M CB 0.763 33.216 32.600 -0.246 0.000 1.423 339 M HN 0.453 nan 8.290 nan 0.000 0.405 340 L N 1.416 122.683 121.223 0.074 0.000 2.332 340 L HA 0.685 5.025 4.340 0.000 0.000 0.269 340 L C 0.914 177.856 176.870 0.120 0.000 1.016 340 L CA -0.054 54.855 54.840 0.116 0.000 0.809 340 L CB 1.666 43.807 42.059 0.136 0.000 1.280 340 L HN 0.600 nan 8.230 nan 0.000 0.447 341 T N -1.538 113.078 114.554 0.104 0.000 3.174 341 T HA 0.259 4.609 4.350 0.000 0.000 0.252 341 T C -0.631 174.113 174.700 0.074 0.000 0.984 341 T CA 0.466 62.619 62.100 0.088 0.000 1.113 341 T CB 0.454 69.362 68.868 0.068 0.000 1.088 341 T HN 0.819 nan 8.240 nan 0.000 0.442 342 D N -0.705 119.729 120.400 0.056 0.000 2.838 342 D HA 0.387 5.027 4.640 0.000 0.000 0.334 342 D C 0.275 176.574 176.300 -0.002 0.000 1.315 342 D CA -0.577 53.441 54.000 0.030 0.000 0.917 342 D CB 0.356 41.167 40.800 0.018 0.000 1.435 342 D HN -0.187 nan 8.370 nan 0.000 0.517 343 S N -1.177 114.502 115.700 -0.035 0.000 2.461 343 S HA 0.004 4.474 4.470 0.000 0.000 0.228 343 S C 1.688 176.223 174.600 -0.109 0.000 1.005 343 S CA 0.742 58.887 58.200 -0.092 0.000 0.942 343 S CB -0.266 62.875 63.200 -0.098 0.000 0.776 343 S HN 0.586 nan 8.310 nan 0.000 0.514 344 V N -1.491 118.385 119.914 -0.063 0.000 3.621 344 V HA 0.367 4.487 4.120 0.000 0.000 0.285 344 V C 0.320 176.396 176.094 -0.030 0.000 1.346 344 V CA -0.312 61.953 62.300 -0.057 0.000 1.104 344 V CB -0.105 31.695 31.823 -0.039 0.000 0.913 344 V HN 0.130 nan 8.190 nan 0.000 0.432 345 S N 1.618 117.312 115.700 -0.010 0.000 2.651 345 S HA 0.644 5.114 4.470 0.000 0.000 0.291 345 S C 0.403 175.048 174.600 0.075 0.000 1.141 345 S CA 0.052 58.269 58.200 0.029 0.000 1.027 345 S CB 1.666 64.891 63.200 0.041 0.000 1.043 345 S HN 0.824 nan 8.310 nan 0.000 0.530 346 S N 0.502 116.266 115.700 0.105 0.000 2.614 346 S HA 0.552 5.022 4.470 0.000 0.000 0.265 346 S C -0.120 174.603 174.600 0.205 0.000 1.303 346 S CA -0.684 57.628 58.200 0.187 0.000 1.000 346 S CB 0.927 64.205 63.200 0.130 0.000 0.935 346 S HN 0.566 nan 8.310 nan 0.000 0.551 347 V N 1.123 121.185 119.914 0.248 0.000 2.667 347 V HA 0.538 4.658 4.120 0.000 0.000 0.308 347 V C -0.609 175.506 176.094 0.036 0.000 1.048 347 V CA -0.777 61.602 62.300 0.132 0.000 0.928 347 V CB 1.679 33.544 31.823 0.071 0.000 1.004 347 V HN 1.064 nan 8.190 nan 0.000 0.444 348 Q N 4.886 124.696 119.800 0.017 0.000 2.316 348 Q HA 0.649 4.989 4.340 0.000 0.000 0.264 348 Q C -1.502 174.498 176.000 -0.000 0.000 0.987 348 Q CA -0.560 55.251 55.803 0.014 0.000 0.852 348 Q CB 1.698 30.442 28.738 0.009 0.000 1.287 348 Q HN 0.791 nan 8.270 nan 0.000 0.448 349 I N 2.876 123.477 120.570 0.051 0.000 2.474 349 I HA 0.492 4.662 4.170 0.000 0.000 0.294 349 I C -0.461 175.753 176.117 0.162 0.000 1.005 349 I CA -0.640 60.699 61.300 0.065 0.000 1.113 349 I CB 2.141 40.157 38.000 0.027 0.000 1.289 349 I HN 0.696 nan 8.210 nan 0.000 0.436 350 E N 2.583 122.848 120.200 0.108 0.000 2.433 350 E HA 0.177 4.527 4.350 0.000 0.000 0.278 350 E C -1.618 175.038 176.600 0.093 0.000 0.976 350 E CA -0.907 55.568 56.400 0.124 0.000 0.793 350 E CB 2.231 31.967 29.700 0.060 0.000 1.311 350 E HN 0.492 nan 8.360 nan 0.000 0.460 351 D N 0.779 121.238 120.400 0.099 0.000 2.425 351 D HA 0.062 4.702 4.640 0.000 0.000 0.247 351 D C 0.539 176.873 176.300 0.056 0.000 1.147 351 D CA 0.289 54.330 54.000 0.069 0.000 0.879 351 D CB 1.586 42.426 40.800 0.068 0.000 1.179 351 D HN 0.558 nan 8.370 nan 0.000 0.456 352 A N 3.605 126.455 122.820 0.051 0.000 2.070 352 A HA 0.018 4.338 4.320 0.000 0.000 0.220 352 A C 1.735 179.350 177.584 0.052 0.000 1.159 352 A CA 1.686 53.756 52.037 0.055 0.000 0.656 352 A CB -0.150 18.882 19.000 0.055 0.000 0.800 352 A HN 0.616 nan 8.150 nan 0.000 0.453 353 A N -1.765 121.082 122.820 0.044 0.000 2.390 353 A HA 0.546 4.866 4.320 0.000 0.000 0.232 353 A C 0.698 178.303 177.584 0.035 0.000 1.233 353 A CA 0.694 52.754 52.037 0.038 0.000 0.907 353 A CB 0.005 19.024 19.000 0.032 0.000 0.967 353 A HN 0.507 nan 8.150 nan 0.000 0.512 354 S N -0.807 114.915 115.700 0.038 0.000 2.566 354 S HA 0.369 4.839 4.470 0.000 0.000 0.273 354 S C -0.292 174.325 174.600 0.028 0.000 1.157 354 S CA -0.434 57.785 58.200 0.031 0.000 0.938 354 S CB 1.213 64.431 63.200 0.030 0.000 1.087 354 S HN 0.351 nan 8.310 nan 0.000 0.474 355 Q N 2.134 121.944 119.800 0.017 0.000 2.247 355 Q HA 0.135 4.475 4.340 0.000 0.000 0.204 355 Q C 1.554 177.541 176.000 -0.021 0.000 0.872 355 Q CA -0.010 55.796 55.803 0.006 0.000 0.951 355 Q CB 0.401 29.147 28.738 0.014 0.000 1.099 355 Q HN 0.677 nan 8.270 nan 0.000 0.501 356 S N 0.581 116.269 115.700 -0.020 0.000 2.400 356 S HA -0.058 4.412 4.470 0.000 0.000 0.232 356 S C 0.659 175.205 174.600 -0.090 0.000 1.025 356 S CA 0.971 59.145 58.200 -0.043 0.000 0.993 356 S CB 0.143 63.330 63.200 -0.022 0.000 0.808 356 S HN 0.414 nan 8.310 nan 0.000 0.478 357 A N -0.240 122.526 122.820 -0.091 0.000 2.386 357 A HA 0.850 5.170 4.320 0.000 0.000 0.311 357 A C -0.573 176.843 177.584 -0.279 0.000 1.068 357 A CA -0.187 51.722 52.037 -0.213 0.000 0.743 357 A CB 1.765 20.690 19.000 -0.125 0.000 1.258 357 A HN 0.691 nan 8.150 nan 0.000 0.429 358 A N 1.039 123.560 122.820 -0.498 0.000 2.435 358 A HA 0.840 5.160 4.320 0.000 0.000 0.304 358 A C -1.677 175.503 177.584 -0.674 0.000 1.064 358 A CA -0.419 51.392 52.037 -0.377 0.000 0.727 358 A CB 0.981 19.879 19.000 -0.170 0.000 1.284 358 A HN 0.863 nan 8.150 nan 0.000 0.415 359 Y N 0.122 120.417 120.300 -0.008 0.000 2.442 359 Y HA 0.563 5.113 4.550 0.000 0.000 0.344 359 Y C -0.271 175.617 175.900 -0.020 0.000 0.976 359 Y CA -0.834 57.263 58.100 -0.005 0.000 1.040 359 Y CB 2.493 40.975 38.460 0.037 0.000 1.228 359 Y HN 0.421 nan 8.280 nan 0.000 0.451 360 V N 4.088 124.062 119.914 0.099 0.000 2.487 360 V HA 0.624 4.744 4.120 0.000 0.000 0.298 360 V C -0.862 175.259 176.094 0.045 0.000 1.028 360 V CA -0.861 61.473 62.300 0.056 0.000 0.860 360 V CB 1.787 33.632 31.823 0.036 0.000 0.991 360 V HN 0.538 nan 8.190 nan 0.000 0.427 361 V N 5.184 125.129 119.914 0.051 0.000 2.531 361 V HA 0.469 4.589 4.120 0.000 0.000 0.301 361 V C -0.044 176.202 176.094 0.253 0.000 1.034 361 V CA -0.685 61.669 62.300 0.089 0.000 0.865 361 V CB 1.973 33.787 31.823 -0.015 0.000 0.995 361 V HN 0.738 nan 8.190 nan 0.000 0.424 362 M N 7.527 127.272 119.600 0.242 0.000 2.200 362 M HA 0.327 4.807 4.480 0.000 0.000 0.355 362 M C -2.106 174.389 176.300 0.324 0.000 1.283 362 M CA -2.273 53.174 55.300 0.245 0.000 1.124 362 M CB 0.858 33.562 32.600 0.175 0.000 1.625 362 M HN 0.375 nan 8.290 nan 0.000 0.463 363 P HA 0.173 nan 4.420 nan 0.000 0.273 363 P C -0.870 176.350 177.300 -0.132 0.000 1.250 363 P CA -0.188 62.750 63.100 -0.270 0.000 0.793 363 P CB 0.760 32.172 31.700 -0.480 0.000 1.011 364 M N 0.550 120.015 119.600 -0.224 0.000 2.300 364 M HA 0.305 4.786 4.480 0.000 0.000 0.348 364 M C 0.885 177.088 176.300 -0.162 0.000 1.151 364 M CA -0.707 54.513 55.300 -0.133 0.000 1.046 364 M CB 1.383 33.916 32.600 -0.111 0.000 1.647 364 M HN 0.287 nan 8.290 nan 0.000 0.451 365 R N 3.382 123.805 120.500 -0.129 0.000 2.458 365 R HA 0.164 4.504 4.340 0.000 0.000 0.303 365 R C -0.714 175.508 176.300 -0.130 0.000 1.013 365 R CA -0.369 55.658 56.100 -0.121 0.000 1.026 365 R CB 0.216 30.454 30.300 -0.102 0.000 0.948 365 R HN 0.580 nan 8.270 nan 0.000 0.417 366 L N 0.000 121.151 121.223 -0.119 0.000 2.949 366 L HA 0.000 4.340 4.340 0.000 0.000 0.249 366 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 366 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502