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 1jof_1_C DATA FIRST_RESID 1 DATA SEQUENCE PLHHLXIGTW TPPGAIFTVQ FDDEKLTCKL IKRTEIPQDE PISWXTFDHE DATA SEQUENCE RKNIYGAAXK KWSSFAVKSP TEIVHEASHP IGGHPRANDA DTNTRAIFLL DATA SEQUENCE AAKQPPYAVY ANPFYKFAGY GNVFSVSETG KLEKNVQNYE YQENTGIHGX DATA SEQUENCE VFDPTETYLY SADLTANKLW THRKLASGEV ELVGSVDAPD PGDHPRWVAX DATA SEQUENCE HPTGNYLYAL XEAGNRICEY VIDPATHXPV YTHHSFPLIP PGIPDRDPET DATA SEQUENCE GKGLYRADVC ALTFSGKYXF ASSRANKFEL QGYIAGFKLR DCGSIEKQLF DATA SEQUENCE LSPTPTSGGH SNAVSPCPWS DEWXAITDDQ EGWLEIYRWK DEFLHRVARV DATA SEQUENCE RIPEPGFGXN AIWYD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.029 177.300 -0.452 0.000 1.155 1 P CA 0.000 62.961 63.100 -0.232 0.000 0.800 1 P CB 0.000 31.587 31.700 -0.188 0.000 0.726 2 L N 1.447 122.399 121.223 -0.451 0.000 2.343 2 L HA 0.621 4.415 4.340 -0.911 0.000 0.275 2 L C 0.036 176.488 176.870 -0.698 0.000 1.056 2 L CA -0.756 53.790 54.840 -0.490 0.000 0.804 2 L CB 0.778 42.698 42.059 -0.232 0.000 1.203 2 L HN 0.378 nan 8.230 nan 0.000 0.440 3 H N 0.176 119.136 119.070 -0.184 0.000 2.894 3 H HA 0.566 4.578 4.556 -0.907 0.000 0.368 3 H C -1.228 173.943 175.328 -0.262 0.000 1.181 3 H CA -0.786 55.291 56.048 0.050 0.000 1.146 3 H CB 2.147 32.135 29.762 0.377 0.000 1.839 3 H HN 0.551 nan 8.280 nan 0.000 0.557 4 H N 0.085 119.432 119.070 0.462 0.000 2.806 4 H HA 0.477 4.487 4.556 -0.909 0.000 0.367 4 H C -0.708 174.766 175.328 0.244 0.000 1.136 4 H CA -0.503 55.721 56.048 0.293 0.000 1.178 4 H CB 1.604 31.509 29.762 0.238 0.000 1.718 4 H HN 0.205 nan 8.280 nan 0.000 0.540 8 G N 1.225 110.025 108.800 -0.001 0.000 2.971 8 G HA2 0.911 4.325 3.960 -0.911 0.000 0.235 8 G HA3 0.911 4.325 3.960 -0.911 0.000 0.235 8 G C -0.877 174.084 174.900 0.101 0.000 1.351 8 G CA -0.075 45.071 45.100 0.076 0.000 1.039 8 G HN 0.771 nan 8.290 nan 0.000 0.563 9 T N -3.968 110.675 114.554 0.148 0.000 2.883 9 T HA 0.332 4.135 4.350 -0.911 0.000 0.296 9 T C 0.082 174.912 174.700 0.217 0.000 1.117 9 T CA -0.675 61.534 62.100 0.181 0.000 1.006 9 T CB 1.982 71.006 68.868 0.260 0.000 1.191 9 T HN 0.705 nan 8.240 nan 0.000 0.508 10 W N 1.324 122.643 121.300 0.031 0.000 3.003 10 W HA 0.253 4.368 4.660 -0.909 0.000 0.257 10 W C -0.654 175.868 176.519 0.006 0.000 1.308 10 W CA 0.175 57.522 57.345 0.003 0.000 1.529 10 W CB 0.219 29.654 29.460 -0.040 0.000 1.115 10 W HN 0.652 nan 8.180 nan 0.000 0.659 11 T N 0.722 115.311 114.554 0.058 0.000 2.896 11 T HA 0.352 4.156 4.350 -0.911 0.000 0.297 11 T C -2.645 172.066 174.700 0.018 0.000 1.108 11 T CA -1.086 61.001 62.100 -0.022 0.000 1.004 11 T CB 2.349 71.273 68.868 0.093 0.000 1.159 11 T HN -0.412 nan 8.240 nan 0.000 0.499 12 P HA 0.287 nan 4.420 nan 0.000 0.272 12 P C -2.514 174.810 177.300 0.039 0.000 1.230 12 P CA -1.223 61.879 63.100 0.003 0.000 0.788 12 P CB -0.085 31.602 31.700 -0.021 0.000 0.949 13 P HA 0.119 nan 4.420 nan 0.000 0.280 13 P C 0.044 177.361 177.300 0.028 0.000 1.244 13 P CA -0.016 63.096 63.100 0.021 0.000 0.784 13 P CB 0.607 32.316 31.700 0.016 0.000 0.913 14 G N 1.814 110.613 108.800 -0.001 0.000 2.432 14 G HA2 0.463 3.877 3.960 -0.911 0.000 0.239 14 G HA3 0.463 3.877 3.960 -0.911 0.000 0.239 14 G C -0.568 174.301 174.900 -0.052 0.000 1.291 14 G CA 0.058 45.153 45.100 -0.009 0.000 0.863 14 G HN 0.780 nan 8.290 nan 0.000 0.560 15 A N 1.406 124.177 122.820 -0.082 0.000 2.590 15 A HA 0.588 4.361 4.320 -0.911 0.000 0.296 15 A C -0.968 176.433 177.584 -0.306 0.000 1.050 15 A CA -0.664 51.211 52.037 -0.270 0.000 0.697 15 A CB 0.840 19.557 19.000 -0.471 0.000 1.277 15 A HN 0.705 nan 8.150 nan 0.000 0.411 16 I N 1.582 121.902 120.570 -0.416 0.000 2.362 16 I HA 0.461 4.084 4.170 -0.911 0.000 0.289 16 I C -1.180 174.734 176.117 -0.338 0.000 0.994 16 I CA -0.314 60.809 61.300 -0.296 0.000 1.158 16 I CB 1.210 38.989 38.000 -0.368 0.000 1.315 16 I HN 0.526 nan 8.210 nan 0.000 0.451 17 F N 3.391 123.328 119.950 -0.021 0.000 2.421 17 F HA 0.401 4.382 4.527 -0.910 0.000 0.337 17 F C 0.623 176.419 175.800 -0.007 0.000 1.105 17 F CA -0.551 57.447 58.000 -0.004 0.000 1.049 17 F CB 1.647 40.676 39.000 0.048 0.000 1.139 17 F HN 0.242 nan 8.300 nan 0.000 0.479 18 T N 3.407 118.044 114.554 0.137 0.000 2.788 18 T HA 0.515 4.319 4.350 -0.911 0.000 0.296 18 T C -0.407 174.369 174.700 0.127 0.000 1.009 18 T CA -0.508 61.654 62.100 0.105 0.000 0.949 18 T CB 0.941 69.835 68.868 0.044 0.000 0.946 18 T HN 0.238 nan 8.240 nan 0.000 0.453 19 V N 3.932 123.916 119.914 0.118 0.000 2.547 19 V HA 0.465 4.038 4.120 -0.911 0.000 0.299 19 V C 0.063 176.198 176.094 0.069 0.000 1.040 19 V CA -0.825 61.523 62.300 0.080 0.000 0.913 19 V CB 1.836 33.686 31.823 0.045 0.000 0.992 19 V HN 0.795 nan 8.190 nan 0.000 0.449 20 Q N 3.169 122.992 119.800 0.037 0.000 2.293 20 Q HA 0.519 4.313 4.340 -0.911 0.000 0.261 20 Q C -1.780 174.231 176.000 0.019 0.000 0.960 20 Q CA -0.586 55.169 55.803 -0.080 0.000 0.882 20 Q CB 1.638 30.330 28.738 -0.077 0.000 1.275 20 Q HN 0.647 nan 8.270 nan 0.000 0.445 21 F N 4.125 123.980 119.950 -0.158 0.000 2.449 21 F HA 0.360 4.339 4.527 -0.914 0.000 0.342 21 F C -1.144 174.608 175.800 -0.079 0.000 1.127 21 F CA -1.253 56.696 58.000 -0.084 0.000 0.975 21 F CB 1.485 40.462 39.000 -0.037 0.000 1.146 21 F HN 0.497 nan 8.300 nan 0.000 0.444 22 D N 5.107 125.146 120.400 -0.601 0.000 2.359 22 D HA 0.118 4.211 4.640 -0.911 0.000 0.230 22 D C 0.322 176.023 176.300 -0.999 0.000 1.118 22 D CA -0.176 53.456 54.000 -0.612 0.000 0.844 22 D CB 1.016 41.643 40.800 -0.288 0.000 1.059 22 D HN 0.696 nan 8.370 nan 0.000 0.493 23 D N 2.126 121.944 120.400 -0.970 0.000 2.363 23 D HA -0.067 4.027 4.640 -0.911 0.000 0.226 23 D C 0.925 177.095 176.300 -0.216 0.000 1.020 23 D CA 0.549 54.074 54.000 -0.793 0.000 0.892 23 D CB 0.285 40.832 40.800 -0.422 0.000 0.900 23 D HN 0.482 nan 8.370 nan 0.000 0.531 24 E N -0.163 119.922 120.200 -0.191 0.000 2.228 24 E HA 0.131 3.935 4.350 -0.911 0.000 0.197 24 E C 1.555 178.134 176.600 -0.035 0.000 0.909 24 E CA 0.054 56.422 56.400 -0.053 0.000 0.911 24 E CB 0.378 30.047 29.700 -0.052 0.000 0.887 24 E HN 0.058 nan 8.360 nan 0.000 0.481 25 K N 0.469 120.823 120.400 -0.077 0.000 2.361 25 K HA 0.146 3.919 4.320 -0.911 0.000 0.196 25 K C -0.020 176.579 176.600 -0.003 0.000 1.039 25 K CA 0.183 56.451 56.287 -0.033 0.000 1.001 25 K CB 0.412 32.886 32.500 -0.043 0.000 0.795 25 K HN 0.069 nan 8.250 nan 0.000 0.495 26 L N 2.351 123.552 121.223 -0.037 0.000 3.632 26 L HA -0.212 3.581 4.340 -0.911 0.000 0.510 26 L C -0.295 176.659 176.870 0.140 0.000 1.299 26 L CA 0.370 55.270 54.840 0.101 0.000 0.829 26 L CB -2.220 39.949 42.059 0.184 0.000 1.559 26 L HN 0.341 nan 8.230 nan 0.000 0.857 27 T N -3.489 111.125 114.554 0.101 0.000 2.901 27 T HA 0.759 4.563 4.350 -0.911 0.000 0.293 27 T C -0.391 174.418 174.700 0.183 0.000 1.084 27 T CA -0.765 61.404 62.100 0.115 0.000 1.008 27 T CB 2.632 71.526 68.868 0.043 0.000 1.170 27 T HN 0.151 nan 8.240 nan 0.000 0.509 28 C N 1.223 120.604 119.300 0.136 0.000 2.441 28 C HA 1.026 4.940 4.460 -0.911 0.000 0.318 28 C C 0.115 175.145 174.990 0.067 0.000 1.222 28 C CA -0.337 58.754 59.018 0.121 0.000 1.474 28 C CB 0.501 28.305 27.740 0.106 0.000 2.125 28 C HN 1.372 nan 8.230 nan 0.000 0.479 29 K N 2.141 122.569 120.400 0.047 0.000 2.498 29 K HA 0.786 4.559 4.320 -0.911 0.000 0.254 29 K C -1.279 175.335 176.600 0.023 0.000 0.933 29 K CA -0.558 55.743 56.287 0.025 0.000 0.806 29 K CB 1.358 33.869 32.500 0.018 0.000 1.301 29 K HN 0.762 nan 8.250 nan 0.000 0.432 30 L N 3.298 124.523 121.223 0.004 0.000 2.290 30 L HA 0.574 4.367 4.340 -0.911 0.000 0.284 30 L C 0.842 177.730 176.870 0.030 0.000 1.078 30 L CA -0.198 54.651 54.840 0.016 0.000 0.815 30 L CB 0.560 42.606 42.059 -0.022 0.000 1.162 30 L HN 0.836 nan 8.230 nan 0.000 0.435 31 I N 0.728 121.329 120.570 0.052 0.000 4.154 31 I HA 0.512 4.135 4.170 -0.911 0.000 0.334 31 I C -0.177 175.954 176.117 0.023 0.000 1.371 31 I CA -0.290 61.035 61.300 0.042 0.000 1.110 31 I CB 0.180 38.221 38.000 0.069 0.000 1.085 31 I HN 0.547 nan 8.210 nan 0.000 0.398 32 K N 1.888 122.303 120.400 0.025 0.000 2.580 32 K HA 0.404 4.178 4.320 -0.911 0.000 0.258 32 K C -1.498 175.063 176.600 -0.064 0.000 0.936 32 K CA -0.448 55.826 56.287 -0.021 0.000 0.852 32 K CB 1.588 34.064 32.500 -0.040 0.000 1.329 32 K HN 0.225 nan 8.250 nan 0.000 0.430 33 R N 2.975 123.391 120.500 -0.141 0.000 2.310 33 R HA 0.446 4.240 4.340 -0.911 0.000 0.316 33 R C -1.025 175.088 176.300 -0.310 0.000 1.004 33 R CA -0.324 55.559 56.100 -0.361 0.000 0.900 33 R CB 1.030 31.144 30.300 -0.311 0.000 1.152 33 R HN 0.631 nan 8.270 nan 0.000 0.513 34 T N 3.641 117.996 114.554 -0.331 0.000 2.728 34 T HA 0.072 3.876 4.350 -0.911 0.000 0.296 34 T C -0.205 174.356 174.700 -0.233 0.000 0.940 34 T CA -0.256 61.710 62.100 -0.223 0.000 1.013 34 T CB 0.973 69.729 68.868 -0.186 0.000 0.912 34 T HN 0.535 nan 8.240 nan 0.000 0.484 35 E N 3.427 123.535 120.200 -0.153 0.000 2.392 35 E HA 0.366 4.169 4.350 -0.911 0.000 0.264 35 E C -0.085 176.481 176.600 -0.057 0.000 1.024 35 E CA -0.287 56.044 56.400 -0.115 0.000 0.903 35 E CB 0.437 30.093 29.700 -0.074 0.000 0.963 35 E HN 0.661 nan 8.360 nan 0.000 0.432 36 I N 0.094 120.633 120.570 -0.053 0.000 3.191 36 I HA 0.519 4.143 4.170 -0.911 0.000 0.313 36 I C -2.567 173.516 176.117 -0.057 0.000 1.193 36 I CA -3.184 58.111 61.300 -0.007 0.000 0.968 36 I CB 1.849 39.882 38.000 0.055 0.000 1.262 36 I HN 0.293 nan 8.210 nan 0.000 0.456 37 P HA -0.052 nan 4.420 nan 0.000 0.252 37 P C 0.777 178.044 177.300 -0.055 0.000 1.136 37 P CA 1.159 64.203 63.100 -0.093 0.000 0.778 37 P CB 0.538 32.151 31.700 -0.145 0.000 0.722 38 Q N 4.187 123.964 119.800 -0.038 0.000 2.197 38 Q HA -0.258 3.535 4.340 -0.911 0.000 0.211 38 Q C 1.338 177.319 176.000 -0.031 0.000 0.993 38 Q CA 2.272 58.057 55.803 -0.030 0.000 0.883 38 Q CB -1.215 27.510 28.738 -0.022 0.000 0.916 38 Q HN 0.708 nan 8.270 nan 0.000 0.418 39 D N -1.328 119.050 120.400 -0.037 0.000 2.342 39 D HA 0.059 4.152 4.640 -0.911 0.000 0.221 39 D C -0.121 176.146 176.300 -0.055 0.000 1.101 39 D CA 0.293 54.266 54.000 -0.045 0.000 0.837 39 D CB 0.129 40.904 40.800 -0.042 0.000 0.938 39 D HN 0.722 nan 8.370 nan 0.000 0.508 40 E N 1.839 122.010 120.200 -0.050 0.000 3.269 40 E HA 0.184 3.988 4.350 -0.911 0.000 0.221 40 E C -2.378 174.207 176.600 -0.024 0.000 1.113 40 E CA -1.705 54.668 56.400 -0.046 0.000 1.385 40 E CB 0.982 30.655 29.700 -0.045 0.000 1.345 40 E HN 0.298 nan 8.360 nan 0.000 0.435 41 P HA 0.026 nan 4.420 nan 0.000 0.268 41 P C -0.149 177.155 177.300 0.007 0.000 1.205 41 P CA 0.252 63.348 63.100 -0.007 0.000 0.771 41 P CB 1.057 32.751 31.700 -0.011 0.000 0.858 42 I N 2.515 123.105 120.570 0.032 0.000 2.291 42 I HA 0.043 3.667 4.170 -0.911 0.000 0.290 42 I C 1.597 177.778 176.117 0.106 0.000 1.050 42 I CA -0.121 61.214 61.300 0.058 0.000 1.245 42 I CB 0.756 38.763 38.000 0.012 0.000 1.405 42 I HN 0.341 nan 8.210 nan 0.000 0.478 43 S N 5.671 121.477 115.700 0.178 0.000 2.528 43 S HA 0.071 3.995 4.470 -0.911 0.000 0.219 43 S C 0.159 175.011 174.600 0.421 0.000 0.985 43 S CA -0.204 58.183 58.200 0.312 0.000 0.914 43 S CB 0.364 63.809 63.200 0.409 0.000 0.776 43 S HN 0.773 nan 8.310 nan 0.000 0.526 47 F N 2.784 122.823 119.950 0.148 0.000 2.378 47 F HA 0.449 4.428 4.527 -0.912 0.000 0.325 47 F C 1.303 177.206 175.800 0.173 0.000 1.097 47 F CA -0.409 57.655 58.000 0.106 0.000 1.079 47 F CB 0.929 40.027 39.000 0.165 0.000 1.240 47 F HN 0.685 nan 8.300 nan 0.000 0.519 48 D N -0.011 120.594 120.400 0.342 0.000 2.478 48 D HA -0.028 4.066 4.640 -0.911 0.000 0.274 48 D C 1.203 177.706 176.300 0.338 0.000 1.234 48 D CA -0.155 54.092 54.000 0.412 0.000 1.069 48 D CB -0.206 40.807 40.800 0.356 0.000 1.113 48 D HN 0.710 nan 8.370 nan 0.000 0.571 49 H N -1.230 117.946 119.070 0.176 0.000 2.518 49 H HA 0.004 4.014 4.556 -0.911 0.000 0.289 49 H C 0.078 175.441 175.328 0.058 0.000 1.051 49 H CA 1.112 57.230 56.048 0.117 0.000 1.280 49 H CB -0.058 29.741 29.762 0.061 0.000 1.380 49 H HN 0.573 nan 8.280 nan 0.000 0.566 50 E N 0.316 120.303 120.200 -0.355 0.000 2.660 50 E HA 0.208 4.012 4.350 -0.911 0.000 0.216 50 E C -0.064 176.420 176.600 -0.194 0.000 0.986 50 E CA -0.430 55.790 56.400 -0.301 0.000 1.037 50 E CB 0.767 30.204 29.700 -0.438 0.000 1.041 50 E HN 0.210 nan 8.360 nan 0.000 0.480 51 R N 0.596 121.028 120.500 -0.114 0.000 3.627 51 R HA -0.227 3.567 4.340 -0.911 0.000 0.281 51 R C 0.575 176.859 176.300 -0.028 0.000 1.140 51 R CA 0.683 56.655 56.100 -0.214 0.000 0.761 51 R CB -1.193 28.726 30.300 -0.635 0.000 1.181 51 R HN 0.103 nan 8.270 nan 0.000 0.472 52 K N -0.170 120.237 120.400 0.011 0.000 2.353 52 K HA 0.148 3.922 4.320 -0.911 0.000 0.195 52 K C 0.278 176.933 176.600 0.092 0.000 1.031 52 K CA 0.238 56.555 56.287 0.051 0.000 1.079 52 K CB 0.374 32.861 32.500 -0.021 0.000 0.857 52 K HN 0.217 nan 8.250 nan 0.000 0.535 53 N N 0.510 119.265 118.700 0.091 0.000 2.329 53 N HA 0.394 4.588 4.740 -0.911 0.000 0.282 53 N C -1.240 174.211 175.510 -0.097 0.000 1.198 53 N CA -0.520 52.512 53.050 -0.030 0.000 0.790 53 N CB 2.471 40.839 38.487 -0.198 0.000 1.579 53 N HN -0.126 nan 8.380 nan 0.000 0.475 54 I N 1.904 122.376 120.570 -0.165 0.000 2.465 54 I HA 0.361 3.985 4.170 -0.911 0.000 0.291 54 I C -1.079 174.924 176.117 -0.190 0.000 1.014 54 I CA -0.643 60.511 61.300 -0.243 0.000 1.093 54 I CB 1.250 39.123 38.000 -0.211 0.000 1.267 54 I HN 0.381 nan 8.210 nan 0.000 0.431 55 Y N 3.566 123.950 120.300 0.139 0.000 2.409 55 Y HA 0.741 4.744 4.550 -0.911 0.000 0.339 55 Y C 0.660 176.660 175.900 0.166 0.000 1.033 55 Y CA -0.921 57.287 58.100 0.181 0.000 1.094 55 Y CB 2.208 40.747 38.460 0.132 0.000 1.210 55 Y HN 0.539 nan 8.280 nan 0.000 0.456 56 G N 0.300 109.343 108.800 0.406 0.000 2.620 56 G HA2 0.605 4.019 3.960 -0.911 0.000 0.301 56 G HA3 0.605 4.019 3.960 -0.911 0.000 0.301 56 G C -1.633 173.517 174.900 0.417 0.000 1.347 56 G CA -1.069 44.226 45.100 0.325 0.000 0.971 56 G HN 0.786 nan 8.290 nan 0.000 0.488 57 A N 0.433 123.497 122.820 0.406 0.000 2.316 57 A HA 0.795 4.568 4.320 -0.911 0.000 0.311 57 A C 0.610 178.249 177.584 0.093 0.000 1.339 57 A CA 0.380 52.602 52.037 0.309 0.000 0.960 57 A CB 0.002 19.262 19.000 0.432 0.000 1.152 57 A HN 1.727 nan 8.150 nan 0.000 0.547 61 K N -0.246 120.004 120.400 -0.250 0.000 2.400 61 K HA 0.461 4.235 4.320 -0.911 0.000 0.246 61 K C -0.921 175.505 176.600 -0.289 0.000 0.995 61 K CA -0.390 55.778 56.287 -0.199 0.000 0.840 61 K CB 1.245 33.714 32.500 -0.052 0.000 1.293 61 K HN -0.073 nan 8.250 nan 0.000 0.445 62 W N 1.566 122.902 121.300 0.059 0.000 2.336 62 W HA 0.261 4.374 4.660 -0.911 0.000 0.315 62 W C 0.334 176.857 176.519 0.006 0.000 1.016 62 W CA -0.601 56.742 57.345 -0.003 0.000 1.318 62 W CB 1.419 30.761 29.460 -0.195 0.000 1.247 62 W HN 0.466 nan 8.180 nan 0.000 0.414 63 S N 1.455 117.329 115.700 0.290 0.000 2.654 63 S HA 0.739 4.663 4.470 -0.911 0.000 0.283 63 S C -0.350 174.417 174.600 0.278 0.000 1.180 63 S CA -0.825 57.511 58.200 0.227 0.000 1.021 63 S CB 1.984 65.309 63.200 0.209 0.000 1.018 63 S HN 0.243 nan 8.310 nan 0.000 0.532 64 S N 0.680 116.425 115.700 0.075 0.000 2.594 64 S HA 0.752 4.676 4.470 -0.911 0.000 0.296 64 S C -1.821 172.704 174.600 -0.125 0.000 1.124 64 S CA -0.702 57.600 58.200 0.170 0.000 1.011 64 S CB 0.014 63.342 63.200 0.214 0.000 1.016 64 S HN 0.537 nan 8.310 nan 0.000 0.485 65 F N 2.104 122.109 119.950 0.090 0.000 2.551 65 F HA 0.737 4.718 4.527 -0.910 0.000 0.316 65 F C 0.386 176.196 175.800 0.016 0.000 1.089 65 F CA -0.890 57.149 58.000 0.065 0.000 0.915 65 F CB 1.872 40.896 39.000 0.040 0.000 1.186 65 F HN 0.655 nan 8.300 nan 0.000 0.456 66 A N 1.914 124.850 122.820 0.194 0.000 2.309 66 A HA 0.756 4.530 4.320 -0.911 0.000 0.298 66 A C -1.057 176.602 177.584 0.126 0.000 1.165 66 A CA -0.588 51.522 52.037 0.121 0.000 0.821 66 A CB 0.727 19.773 19.000 0.077 0.000 1.102 66 A HN 0.567 nan 8.150 nan 0.000 0.500 67 V N 3.016 122.999 119.914 0.115 0.000 2.350 67 V HA 0.535 4.108 4.120 -0.911 0.000 0.285 67 V C 1.132 177.269 176.094 0.071 0.000 1.014 67 V CA 0.189 62.544 62.300 0.091 0.000 0.831 67 V CB 0.650 32.572 31.823 0.166 0.000 1.000 67 V HN 1.155 nan 8.190 nan 0.000 0.433 68 K N 2.999 123.413 120.400 0.023 0.000 2.242 68 K HA 0.426 4.200 4.320 -0.911 0.000 0.200 68 K C 0.888 177.494 176.600 0.010 0.000 1.050 68 K CA 1.126 57.426 56.287 0.022 0.000 0.981 68 K CB 0.283 32.786 32.500 0.006 0.000 0.795 68 K HN 0.953 nan 8.250 nan 0.000 0.477 69 S N -2.870 112.780 115.700 -0.083 0.000 2.636 69 S HA 0.445 4.368 4.470 -0.911 0.000 0.268 69 S C -2.684 171.672 174.600 -0.407 0.000 1.159 69 S CA -0.258 57.838 58.200 -0.172 0.000 0.815 69 S CB 1.402 64.536 63.200 -0.110 0.000 1.130 69 S HN -0.083 nan 8.310 nan 0.000 0.471 70 P HA -0.037 nan 4.420 nan 0.000 0.218 70 P C 1.202 178.338 177.300 -0.273 0.000 1.146 70 P CA 2.063 64.839 63.100 -0.539 0.000 0.813 70 P CB -0.200 31.094 31.700 -0.677 0.000 0.778 71 T N -5.363 109.071 114.554 -0.201 0.000 3.054 71 T HA 0.203 4.007 4.350 -0.911 0.000 0.255 71 T C 0.342 174.984 174.700 -0.096 0.000 1.035 71 T CA -0.151 61.878 62.100 -0.120 0.000 0.941 71 T CB -0.263 68.555 68.868 -0.083 0.000 1.026 71 T HN 0.046 nan 8.240 nan 0.000 0.533 72 E N 1.375 121.513 120.200 -0.104 0.000 2.346 72 E HA 0.493 4.296 4.350 -0.911 0.000 0.239 72 E C -1.142 175.434 176.600 -0.040 0.000 0.943 72 E CA -0.309 56.056 56.400 -0.059 0.000 0.751 72 E CB 1.119 30.793 29.700 -0.044 0.000 1.241 72 E HN 0.502 nan 8.360 nan 0.000 0.423 73 I N 2.684 123.241 120.570 -0.022 0.000 2.382 73 I HA 0.318 3.942 4.170 -0.911 0.000 0.286 73 I C -0.651 175.538 176.117 0.120 0.000 1.002 73 I CA -1.097 60.220 61.300 0.029 0.000 1.135 73 I CB 1.638 39.609 38.000 -0.049 0.000 1.288 73 I HN 0.125 nan 8.210 nan 0.000 0.448 74 V N 5.541 125.561 119.914 0.176 0.000 2.384 74 V HA 0.205 3.778 4.120 -0.911 0.000 0.287 74 V C 0.246 176.485 176.094 0.241 0.000 1.020 74 V CA -0.668 61.744 62.300 0.186 0.000 0.850 74 V CB 1.347 33.222 31.823 0.086 0.000 0.987 74 V HN 0.680 nan 8.190 nan 0.000 0.436 75 H N 4.318 123.448 119.070 0.100 0.000 3.107 75 H HA 0.084 4.094 4.556 -0.911 0.000 0.301 75 H C 0.551 175.734 175.328 -0.241 0.000 0.981 75 H CA 0.434 56.302 56.048 -0.300 0.000 1.443 75 H CB 0.802 30.422 29.762 -0.237 0.000 1.479 75 H HN 0.786 nan 8.280 nan 0.000 0.564 76 E N 3.057 122.981 120.200 -0.461 0.000 2.465 76 E HA 0.298 4.102 4.350 -0.911 0.000 0.209 76 E C -0.542 175.772 176.600 -0.477 0.000 0.951 76 E CA 0.091 56.268 56.400 -0.371 0.000 0.997 76 E CB 1.034 30.651 29.700 -0.139 0.000 1.025 76 E HN 0.675 nan 8.360 nan 0.000 0.500 77 A N 0.347 122.783 122.820 -0.640 0.000 2.569 77 A HA 0.542 4.316 4.320 -0.911 0.000 0.292 77 A C -1.320 176.168 177.584 -0.160 0.000 1.032 77 A CA -0.607 51.184 52.037 -0.411 0.000 0.669 77 A CB 1.635 20.526 19.000 -0.183 0.000 1.290 77 A HN -0.063 nan 8.150 nan 0.000 0.422 78 S N 1.387 116.991 115.700 -0.160 0.000 2.737 78 S HA 0.490 4.413 4.470 -0.911 0.000 0.269 78 S C -1.055 173.463 174.600 -0.137 0.000 1.150 78 S CA -0.519 57.675 58.200 -0.010 0.000 1.077 78 S CB 0.420 63.678 63.200 0.096 0.000 1.075 78 S HN 0.635 nan 8.310 nan 0.000 0.476 79 H N 3.210 122.314 119.070 0.056 0.000 2.483 79 H HA 0.448 4.458 4.556 -0.911 0.000 0.338 79 H C -2.371 173.074 175.328 0.195 0.000 1.152 79 H CA -1.714 54.417 56.048 0.139 0.000 1.264 79 H CB 1.279 31.149 29.762 0.180 0.000 1.510 79 H HN 0.323 nan 8.280 nan 0.000 0.530 80 P HA 0.192 nan 4.420 nan 0.000 0.278 80 P C 0.051 177.563 177.300 0.355 0.000 1.258 80 P CA -0.457 62.774 63.100 0.218 0.000 0.811 80 P CB 1.342 33.130 31.700 0.147 0.000 1.063 81 I N 0.555 121.255 120.570 0.217 0.000 2.533 81 I HA 0.215 3.839 4.170 -0.911 0.000 0.284 81 I C 1.435 177.708 176.117 0.259 0.000 1.109 81 I CA 0.271 61.769 61.300 0.329 0.000 1.412 81 I CB 0.210 38.311 38.000 0.169 0.000 1.396 81 I HN 0.389 nan 8.210 nan 0.000 0.543 82 G N 3.148 112.110 108.800 0.269 0.000 2.511 82 G HA2 0.658 4.072 3.960 -0.911 0.000 0.316 82 G HA3 0.658 4.072 3.960 -0.911 0.000 0.316 82 G C 0.267 175.160 174.900 -0.012 0.000 1.210 82 G CA 0.100 45.241 45.100 0.069 0.000 0.969 82 G HN 0.991 nan 8.290 nan 0.000 0.492 83 G N -0.728 107.948 108.800 -0.206 0.000 3.050 83 G HA2 -0.202 3.212 3.960 -0.911 0.000 0.234 83 G HA3 -0.202 3.212 3.960 -0.911 0.000 0.234 83 G C 0.206 174.732 174.900 -0.623 0.000 1.521 83 G CA 0.343 45.077 45.100 -0.609 0.000 1.090 83 G HN 1.176 nan 8.290 nan 0.000 0.556 84 H N 3.715 122.521 119.070 -0.440 0.000 2.848 84 H HA 0.433 4.443 4.556 -0.911 0.000 0.341 84 H C -0.815 174.423 175.328 -0.149 0.000 1.060 84 H CA -0.348 55.587 56.048 -0.188 0.000 1.444 84 H CB 1.448 31.285 29.762 0.125 0.000 1.446 84 H HN 0.150 nan 8.280 nan 0.000 0.583 85 P HA -0.209 nan 4.420 nan 0.000 0.216 85 P C 0.785 178.073 177.300 -0.020 0.000 1.154 85 P CA 1.685 64.721 63.100 -0.108 0.000 0.865 85 P CB 0.212 31.790 31.700 -0.202 0.000 0.789 86 R N -0.837 119.695 120.500 0.054 0.000 2.323 86 R HA 0.185 3.978 4.340 -0.911 0.000 0.198 86 R C 2.103 178.292 176.300 -0.185 0.000 0.988 86 R CA 0.618 56.553 56.100 -0.275 0.000 1.041 86 R CB -0.608 29.156 30.300 -0.892 0.000 0.926 86 R HN 0.147 nan 8.270 nan 0.000 0.476 87 A N 2.014 124.840 122.820 0.010 0.000 1.948 87 A HA -0.212 3.562 4.320 -0.911 0.000 0.220 87 A C 1.734 179.356 177.584 0.065 0.000 1.177 87 A CA 1.522 53.626 52.037 0.112 0.000 0.636 87 A CB -0.304 18.790 19.000 0.157 0.000 0.815 87 A HN 0.291 nan 8.150 nan 0.000 0.449 88 N N 0.311 119.026 118.700 0.025 0.000 2.424 88 N HA -0.025 4.169 4.740 -0.911 0.000 0.178 88 N C -0.618 174.887 175.510 -0.008 0.000 1.060 88 N CA 0.304 53.360 53.050 0.011 0.000 0.901 88 N CB -0.196 38.299 38.487 0.013 0.000 0.979 88 N HN 0.399 nan 8.380 nan 0.000 0.451 89 D N 0.912 121.295 120.400 -0.029 0.000 2.571 89 D HA -0.040 4.054 4.640 -0.911 0.000 0.231 89 D C 0.946 177.238 176.300 -0.014 0.000 1.133 89 D CA 0.164 54.145 54.000 -0.032 0.000 0.862 89 D CB 0.674 41.440 40.800 -0.057 0.000 1.179 89 D HN 0.126 nan 8.370 nan 0.000 0.474 90 A N 2.614 125.425 122.820 -0.015 0.000 2.239 90 A HA -0.118 3.656 4.320 -0.911 0.000 0.209 90 A C 1.303 178.882 177.584 -0.008 0.000 1.171 90 A CA 0.757 52.786 52.037 -0.014 0.000 0.768 90 A CB -0.180 18.810 19.000 -0.018 0.000 0.790 90 A HN 0.654 nan 8.150 nan 0.000 0.478 91 D N -0.404 119.994 120.400 -0.002 0.000 2.340 91 D HA -0.020 4.073 4.640 -0.911 0.000 0.217 91 D C 0.350 176.671 176.300 0.036 0.000 1.081 91 D CA 0.747 54.752 54.000 0.008 0.000 0.842 91 D CB -0.208 40.595 40.800 0.005 0.000 0.934 91 D HN 0.356 nan 8.370 nan 0.000 0.511 92 T N -0.720 113.867 114.554 0.055 0.000 2.888 92 T HA 0.235 4.039 4.350 -0.911 0.000 0.284 92 T C 0.869 175.623 174.700 0.089 0.000 1.017 92 T CA -0.868 61.315 62.100 0.137 0.000 1.022 92 T CB 1.630 70.644 68.868 0.243 0.000 1.013 92 T HN -0.091 nan 8.240 nan 0.000 0.465 93 N N 0.531 119.269 118.700 0.063 0.000 2.521 93 N HA 0.012 4.206 4.740 -0.911 0.000 0.188 93 N C 0.136 175.688 175.510 0.069 0.000 1.146 93 N CA -0.159 52.877 53.050 -0.024 0.000 0.893 93 N CB -0.790 37.601 38.487 -0.161 0.000 0.975 93 N HN 0.629 nan 8.380 nan 0.000 0.451 94 T N 1.361 116.010 114.554 0.159 0.000 2.933 94 T HA -0.030 3.773 4.350 -0.911 0.000 0.306 94 T C 0.158 174.966 174.700 0.180 0.000 1.045 94 T CA 0.193 62.421 62.100 0.214 0.000 1.143 94 T CB 0.583 69.577 68.868 0.210 0.000 1.003 94 T HN 0.356 nan 8.240 nan 0.000 0.540 95 R N 1.076 121.723 120.500 0.245 0.000 2.604 95 R HA 0.579 4.372 4.340 -0.911 0.000 0.281 95 R C -0.970 175.334 176.300 0.008 0.000 1.020 95 R CA -0.798 55.375 56.100 0.123 0.000 0.899 95 R CB 1.267 31.726 30.300 0.264 0.000 1.205 95 R HN 0.712 nan 8.270 nan 0.000 0.450 96 A N 4.228 126.892 122.820 -0.260 0.000 2.484 96 A HA 0.185 3.958 4.320 -0.911 0.000 0.268 96 A C 0.327 177.831 177.584 -0.135 0.000 1.114 96 A CA -0.075 51.601 52.037 -0.601 0.000 0.780 96 A CB 0.132 18.221 19.000 -1.518 0.000 1.061 96 A HN 0.770 nan 8.150 nan 0.000 0.505 97 I N 1.586 122.235 120.570 0.133 0.000 3.883 97 I HA 0.383 4.007 4.170 -0.911 0.000 0.305 97 I C -0.230 176.048 176.117 0.270 0.000 1.247 97 I CA 0.476 61.832 61.300 0.094 0.000 1.350 97 I CB 0.285 38.104 38.000 -0.301 0.000 1.194 97 I HN 0.636 nan 8.210 nan 0.000 0.441 98 F N 0.531 120.614 119.950 0.221 0.000 2.613 98 F HA 0.699 4.679 4.527 -0.912 0.000 0.310 98 F C -1.826 174.128 175.800 0.257 0.000 1.085 98 F CA -1.079 56.976 58.000 0.092 0.000 0.945 98 F CB 1.629 40.517 39.000 -0.187 0.000 1.298 98 F HN -0.302 nan 8.300 nan 0.000 0.455 99 L N 4.947 125.524 121.223 -1.075 0.000 2.472 99 L HA 0.740 4.534 4.340 -0.911 0.000 0.260 99 L C -2.239 174.189 176.870 -0.736 0.000 0.963 99 L CA -0.792 53.717 54.840 -0.551 0.000 0.829 99 L CB 1.950 44.057 42.059 0.079 0.000 1.348 99 L HN 0.665 nan 8.230 nan 0.000 0.408 100 L N 3.738 124.832 121.223 -0.214 0.000 2.438 100 L HA 0.911 4.705 4.340 -0.911 0.000 0.270 100 L C -1.041 176.012 176.870 0.305 0.000 0.972 100 L CA -0.284 54.622 54.840 0.110 0.000 0.831 100 L CB 1.810 44.016 42.059 0.245 0.000 1.273 100 L HN 0.740 nan 8.230 nan 0.000 0.405 101 A N 4.531 127.577 122.820 0.377 0.000 2.258 101 A HA 0.854 4.627 4.320 -0.911 0.000 0.316 101 A C 0.153 178.006 177.584 0.447 0.000 1.279 101 A CA -0.081 52.202 52.037 0.411 0.000 0.876 101 A CB 0.630 19.946 19.000 0.527 0.000 1.170 101 A HN 1.167 nan 8.150 nan 0.000 0.520 102 A N 2.526 125.616 122.820 0.448 0.000 2.531 102 A HA 0.311 4.085 4.320 -0.911 0.000 0.236 102 A C 0.872 178.617 177.584 0.268 0.000 1.062 102 A CA 0.239 52.428 52.037 0.253 0.000 0.760 102 A CB 0.099 19.182 19.000 0.138 0.000 0.995 102 A HN 0.843 nan 8.150 nan 0.000 0.501 103 K N 0.449 120.946 120.400 0.163 0.000 2.353 103 K HA 0.068 3.842 4.320 -0.911 0.000 0.195 103 K C 0.030 176.745 176.600 0.192 0.000 1.031 103 K CA 0.317 56.753 56.287 0.249 0.000 1.079 103 K CB 0.278 32.919 32.500 0.233 0.000 0.857 103 K HN 0.793 nan 8.250 nan 0.000 0.535 104 Q N 0.574 120.335 119.800 -0.065 0.000 2.351 104 Q HA 0.362 4.156 4.340 -0.911 0.000 0.273 104 Q C -2.780 172.738 176.000 -0.804 0.000 1.077 104 Q CA -2.675 52.957 55.803 -0.284 0.000 0.843 104 Q CB 1.041 29.633 28.738 -0.243 0.000 1.367 104 Q HN -0.180 nan 8.270 nan 0.000 0.449 105 P HA -0.044 nan 4.420 nan 0.000 0.265 105 P C -1.846 175.123 177.300 -0.551 0.000 1.187 105 P CA -0.429 62.028 63.100 -1.072 0.000 0.766 105 P CB 0.108 31.477 31.700 -0.551 0.000 0.820 106 P HA 0.036 nan 4.420 nan 0.000 0.256 106 P C -0.626 176.543 177.300 -0.219 0.000 1.384 106 P CA -0.154 62.751 63.100 -0.326 0.000 0.879 106 P CB -0.328 31.293 31.700 -0.133 0.000 1.403 107 Y N -2.216 118.055 120.300 -0.047 0.000 3.589 107 Y HA -0.254 3.749 4.550 -0.911 0.000 0.218 107 Y C 1.016 176.940 175.900 0.041 0.000 1.234 107 Y CA -0.237 57.861 58.100 -0.004 0.000 1.576 107 Y CB -2.533 35.926 38.460 -0.001 0.000 1.487 107 Y HN 0.213 nan 8.280 nan 0.000 0.616 108 A N -0.071 122.809 122.820 0.101 0.000 2.346 108 A HA 0.620 4.393 4.320 -0.911 0.000 0.252 108 A C 0.168 177.700 177.584 -0.087 0.000 1.089 108 A CA -0.112 51.889 52.037 -0.061 0.000 0.797 108 A CB 0.587 19.449 19.000 -0.231 0.000 1.047 108 A HN 0.258 nan 8.150 nan 0.000 0.494 109 V N 0.926 120.642 119.914 -0.329 0.000 2.495 109 V HA 0.394 3.967 4.120 -0.911 0.000 0.298 109 V C -1.391 174.436 176.094 -0.445 0.000 1.031 109 V CA -0.223 61.919 62.300 -0.263 0.000 0.871 109 V CB 1.087 32.650 31.823 -0.432 0.000 0.988 109 V HN 0.691 nan 8.190 nan 0.000 0.432 110 Y N 3.020 123.306 120.300 -0.023 0.000 2.328 110 Y HA 0.774 4.777 4.550 -0.910 0.000 0.337 110 Y C 0.388 176.200 175.900 -0.146 0.000 0.966 110 Y CA -0.566 57.512 58.100 -0.037 0.000 1.136 110 Y CB 1.799 40.266 38.460 0.012 0.000 1.170 110 Y HN 0.710 nan 8.280 nan 0.000 0.470 111 A N 3.355 126.059 122.820 -0.192 0.000 2.380 111 A HA 0.744 4.518 4.320 -0.911 0.000 0.315 111 A C -0.993 176.485 177.584 -0.177 0.000 1.101 111 A CA -0.990 50.740 52.037 -0.512 0.000 0.771 111 A CB 1.121 19.124 19.000 -1.661 0.000 1.287 111 A HN 0.737 nan 8.150 nan 0.000 0.436 112 N N 2.574 121.349 118.700 0.125 0.000 2.442 112 N HA 0.460 4.654 4.740 -0.911 0.000 0.274 112 N C -3.041 172.802 175.510 0.555 0.000 1.002 112 N CA -1.059 52.185 53.050 0.323 0.000 0.910 112 N CB 2.477 41.103 38.487 0.231 0.000 1.244 112 N HN 0.449 nan 8.380 nan 0.000 0.492 113 P HA 0.398 nan 4.420 nan 0.000 0.276 113 P C -0.998 176.467 177.300 0.274 0.000 1.261 113 P CA -0.256 63.072 63.100 0.380 0.000 0.800 113 P CB 1.237 33.136 31.700 0.332 0.000 1.066 114 F N -0.374 119.566 119.950 -0.017 0.000 2.664 114 F HA 0.449 4.430 4.527 -0.909 0.000 0.317 114 F C -0.026 175.712 175.800 -0.104 0.000 1.108 114 F CA -0.148 57.735 58.000 -0.195 0.000 0.957 114 F CB 0.919 39.634 39.000 -0.475 0.000 1.365 114 F HN 0.511 nan 8.300 nan 0.000 0.475 115 Y N -0.482 119.438 120.300 -0.633 0.000 2.921 115 Y HA -0.311 3.693 4.550 -0.910 0.000 0.464 115 Y C 0.074 175.762 175.900 -0.354 0.000 1.214 115 Y CA 0.068 57.923 58.100 -0.407 0.000 2.443 115 Y CB -1.012 37.395 38.460 -0.088 0.000 1.250 115 Y HN 0.442 nan 8.280 nan 0.000 0.635 116 K N 1.189 121.522 120.400 -0.111 0.000 2.219 116 K HA 0.341 4.115 4.320 -0.911 0.000 0.258 116 K C -0.476 175.874 176.600 -0.417 0.000 1.008 116 K CA 0.165 56.162 56.287 -0.485 0.000 0.928 116 K CB -0.133 31.860 32.500 -0.844 0.000 0.983 116 K HN 0.460 nan 8.250 nan 0.000 0.484 117 F N -0.554 119.301 119.950 -0.159 0.000 3.067 117 F HA -0.279 3.701 4.527 -0.910 0.000 0.279 117 F C 0.571 176.371 175.800 -0.000 0.000 0.945 117 F CA 0.366 58.222 58.000 -0.240 0.000 0.948 117 F CB -1.601 37.134 39.000 -0.441 0.000 0.898 117 F HN 0.609 nan 8.300 nan 0.000 0.746 118 A N 0.084 122.952 122.820 0.080 0.000 2.637 118 A HA 0.612 4.386 4.320 -0.911 0.000 0.293 118 A C 1.634 179.282 177.584 0.106 0.000 1.216 118 A CA 0.340 52.444 52.037 0.113 0.000 0.956 118 A CB -0.234 18.762 19.000 -0.007 0.000 1.174 118 A HN 0.614 nan 8.150 nan 0.000 0.525 119 G N -0.517 108.385 108.800 0.171 0.000 3.186 119 G HA2 0.331 3.745 3.960 -0.911 0.000 0.214 119 G HA3 0.331 3.745 3.960 -0.911 0.000 0.214 119 G C -0.094 174.611 174.900 -0.324 0.000 1.222 119 G CA 0.569 45.650 45.100 -0.032 0.000 0.921 119 G HN 0.391 nan 8.290 nan 0.000 0.504 120 Y N -1.796 118.527 120.300 0.038 0.000 2.615 120 Y HA 0.630 4.633 4.550 -0.911 0.000 0.341 120 Y C 0.553 176.340 175.900 -0.188 0.000 1.089 120 Y CA -1.185 56.848 58.100 -0.112 0.000 1.049 120 Y CB 1.351 39.739 38.460 -0.121 0.000 1.296 120 Y HN 0.072 nan 8.280 nan 0.000 0.470 121 G N 0.357 108.814 108.800 -0.572 0.000 2.441 121 G HA2 0.559 3.972 3.960 -0.911 0.000 0.334 121 G HA3 0.559 3.972 3.960 -0.911 0.000 0.334 121 G C -1.348 173.305 174.900 -0.413 0.000 1.161 121 G CA -1.047 43.659 45.100 -0.658 0.000 0.935 121 G HN 0.673 nan 8.290 nan 0.000 0.488 122 N N -0.183 118.398 118.700 -0.198 0.000 2.407 122 N HA 0.462 4.656 4.740 -0.911 0.000 0.277 122 N C -1.125 174.153 175.510 -0.386 0.000 0.995 122 N CA -0.574 52.295 53.050 -0.302 0.000 0.903 122 N CB 2.819 41.143 38.487 -0.272 0.000 1.218 122 N HN 0.183 nan 8.380 nan 0.000 0.487 123 V N 3.183 122.810 119.914 -0.478 0.000 2.459 123 V HA 0.488 4.062 4.120 -0.911 0.000 0.295 123 V C -0.790 174.860 176.094 -0.740 0.000 1.029 123 V CA -0.476 61.509 62.300 -0.525 0.000 0.874 123 V CB 0.614 32.229 31.823 -0.347 0.000 0.985 123 V HN 0.522 nan 8.190 nan 0.000 0.438 124 F N 2.387 122.062 119.950 -0.458 0.000 2.507 124 F HA 0.571 4.552 4.527 -0.911 0.000 0.325 124 F C 0.738 176.337 175.800 -0.334 0.000 1.116 124 F CA -0.478 57.291 58.000 -0.385 0.000 0.930 124 F CB 2.195 40.932 39.000 -0.438 0.000 1.146 124 F HN 0.544 nan 8.300 nan 0.000 0.447 125 S N 1.900 117.562 115.700 -0.064 0.000 2.669 125 S HA 0.825 4.748 4.470 -0.911 0.000 0.270 125 S C -0.437 174.161 174.600 -0.003 0.000 1.225 125 S CA -0.667 57.502 58.200 -0.050 0.000 0.991 125 S CB 1.584 64.761 63.200 -0.038 0.000 0.987 125 S HN 0.680 nan 8.310 nan 0.000 0.552 126 V N -1.085 118.851 119.914 0.038 0.000 2.960 126 V HA 0.856 4.430 4.120 -0.911 0.000 0.315 126 V C 0.284 176.441 176.094 0.104 0.000 1.087 126 V CA -0.631 61.720 62.300 0.085 0.000 0.982 126 V CB 1.115 33.027 31.823 0.148 0.000 1.039 126 V HN 1.213 nan 8.190 nan 0.000 0.437 127 S N 0.923 116.691 115.700 0.113 0.000 2.641 127 S HA 0.503 4.427 4.470 -0.911 0.000 0.261 127 S C 1.361 176.029 174.600 0.112 0.000 1.257 127 S CA 0.468 58.727 58.200 0.098 0.000 0.983 127 S CB 0.849 64.101 63.200 0.086 0.000 0.990 127 S HN 1.735 nan 8.310 nan 0.000 0.572 128 E N -0.245 120.010 120.200 0.092 0.000 2.267 128 E HA -0.090 3.714 4.350 -0.911 0.000 0.197 128 E C 1.910 178.566 176.600 0.094 0.000 0.998 128 E CA 1.729 58.186 56.400 0.095 0.000 0.830 128 E CB -1.526 28.217 29.700 0.071 0.000 0.751 128 E HN 0.934 nan 8.360 nan 0.000 0.491 129 T N -4.969 109.637 114.554 0.087 0.000 3.086 129 T HA 0.432 4.235 4.350 -0.911 0.000 0.250 129 T C 1.768 176.529 174.700 0.103 0.000 1.074 129 T CA 1.074 63.220 62.100 0.077 0.000 0.988 129 T CB 0.347 69.251 68.868 0.061 0.000 0.988 129 T HN 1.416 nan 8.240 nan 0.000 0.530 130 G N 1.381 110.271 108.800 0.149 0.000 2.141 130 G HA2 -0.238 3.175 3.960 -0.911 0.000 0.242 130 G HA3 -0.238 3.175 3.960 -0.911 0.000 0.242 130 G C -0.109 174.968 174.900 0.295 0.000 0.982 130 G CA 0.145 45.382 45.100 0.227 0.000 0.662 130 G HN 0.821 nan 8.290 nan 0.000 0.527 131 K N 0.486 121.012 120.400 0.210 0.000 2.218 131 K HA 0.530 4.303 4.320 -0.911 0.000 0.276 131 K C 0.893 177.614 176.600 0.202 0.000 1.022 131 K CA -0.855 55.561 56.287 0.214 0.000 0.946 131 K CB 0.234 32.807 32.500 0.121 0.000 1.000 131 K HN 0.160 nan 8.250 nan 0.000 0.468 132 L N 4.351 125.698 121.223 0.206 0.000 2.597 132 L HA -0.073 3.720 4.340 -0.911 0.000 0.271 132 L C 1.228 178.160 176.870 0.104 0.000 1.157 132 L CA 0.025 54.881 54.840 0.027 0.000 0.928 132 L CB 0.419 42.420 42.059 -0.097 0.000 1.216 132 L HN 0.837 nan 8.230 nan 0.000 0.481 133 E N 4.360 124.589 120.200 0.049 0.000 2.035 133 E HA 0.045 3.849 4.350 -0.911 0.000 0.191 133 E C 0.225 176.890 176.600 0.109 0.000 0.966 133 E CA 0.952 57.412 56.400 0.100 0.000 0.823 133 E CB 0.415 30.157 29.700 0.071 0.000 0.791 133 E HN 0.484 nan 8.360 nan 0.000 0.459 134 K N -0.176 120.251 120.400 0.045 0.000 2.523 134 K HA 0.230 4.004 4.320 -0.911 0.000 0.257 134 K C -1.421 175.157 176.600 -0.037 0.000 0.932 134 K CA -0.760 55.557 56.287 0.050 0.000 0.812 134 K CB 1.194 33.717 32.500 0.038 0.000 1.326 134 K HN 0.032 nan 8.250 nan 0.000 0.433 135 N N 3.855 122.476 118.700 -0.132 0.000 2.406 135 N HA 0.006 4.200 4.740 -0.911 0.000 0.269 135 N C 0.719 176.034 175.510 -0.326 0.000 1.210 135 N CA 0.045 52.760 53.050 -0.558 0.000 0.966 135 N CB 0.884 39.090 38.487 -0.469 0.000 1.293 135 N HN 0.519 nan 8.380 nan 0.000 0.491 136 V N 1.081 120.804 119.914 -0.318 0.000 3.235 136 V HA 0.155 3.729 4.120 -0.911 0.000 0.259 136 V C 0.619 176.609 176.094 -0.173 0.000 1.133 136 V CA 0.550 62.734 62.300 -0.193 0.000 1.128 136 V CB -0.695 31.034 31.823 -0.157 0.000 0.757 136 V HN 0.705 nan 8.190 nan 0.000 0.469 137 Q N 0.338 120.004 119.800 -0.223 0.000 2.438 137 Q HA 0.358 4.151 4.340 -0.911 0.000 0.272 137 Q C -2.045 173.885 176.000 -0.117 0.000 0.994 137 Q CA -0.556 55.171 55.803 -0.126 0.000 0.887 137 Q CB 1.843 30.545 28.738 -0.061 0.000 1.432 137 Q HN 0.409 nan 8.270 nan 0.000 0.392 138 N N 3.583 122.251 118.700 -0.053 0.000 2.776 138 N HA 0.208 4.402 4.740 -0.911 0.000 0.245 138 N C -1.444 174.117 175.510 0.085 0.000 1.121 138 N CA -0.161 52.863 53.050 -0.043 0.000 0.852 138 N CB 0.625 39.051 38.487 -0.102 0.000 1.142 138 N HN 0.474 nan 8.380 nan 0.000 0.514 139 Y N 0.106 120.378 120.300 -0.047 0.000 2.309 139 Y HA 0.371 4.375 4.550 -0.911 0.000 0.327 139 Y C 0.546 176.307 175.900 -0.233 0.000 1.172 139 Y CA -1.011 57.009 58.100 -0.133 0.000 1.280 139 Y CB 0.621 38.922 38.460 -0.266 0.000 1.234 139 Y HN 0.229 nan 8.280 nan 0.000 0.512 140 E N 2.341 122.405 120.200 -0.226 0.000 2.283 140 E HA 0.266 4.069 4.350 -0.911 0.000 0.271 140 E C -1.048 175.179 176.600 -0.623 0.000 1.031 140 E CA -0.674 55.359 56.400 -0.610 0.000 0.868 140 E CB 1.291 30.655 29.700 -0.561 0.000 1.094 140 E HN 0.849 nan 8.360 nan 0.000 0.401 141 Y N 0.317 120.238 120.300 -0.632 0.000 2.793 141 Y HA 0.109 4.113 4.550 -0.911 0.000 0.166 141 Y C 0.659 176.338 175.900 -0.367 0.000 0.919 141 Y CA -0.099 57.521 58.100 -0.799 0.000 1.564 141 Y CB 0.548 38.468 38.460 -0.900 0.000 1.125 141 Y HN 0.615 nan 8.280 nan 0.000 0.432 142 Q N -0.269 119.539 119.800 0.013 0.000 2.511 142 Q HA 0.235 4.029 4.340 -0.911 0.000 0.289 142 Q C 0.075 176.093 176.000 0.030 0.000 1.021 142 Q CA -0.625 55.229 55.803 0.085 0.000 0.785 142 Q CB 1.908 30.804 28.738 0.263 0.000 1.472 142 Q HN 0.507 nan 8.270 nan 0.000 0.411 143 E N 0.851 121.079 120.200 0.046 0.000 2.219 143 E HA -0.306 3.497 4.350 -0.911 0.000 0.198 143 E C 0.890 177.497 176.600 0.011 0.000 0.998 143 E CA 1.991 58.422 56.400 0.052 0.000 0.818 143 E CB 0.119 29.860 29.700 0.068 0.000 0.741 143 E HN 0.647 nan 8.360 nan 0.000 0.477 144 N N -0.017 118.692 118.700 0.015 0.000 2.376 144 N HA -0.034 4.160 4.740 -0.911 0.000 0.177 144 N C -0.197 175.286 175.510 -0.046 0.000 1.024 144 N CA 0.618 53.659 53.050 -0.014 0.000 0.893 144 N CB -0.074 38.430 38.487 0.028 0.000 0.980 144 N HN -0.008 nan 8.380 nan 0.000 0.439 145 T N -0.459 114.085 114.554 -0.016 0.000 2.934 145 T HA 0.318 4.122 4.350 -0.911 0.000 0.321 145 T C 0.525 175.122 174.700 -0.173 0.000 1.080 145 T CA 0.699 62.758 62.100 -0.068 0.000 1.132 145 T CB 0.650 69.441 68.868 -0.128 0.000 1.039 145 T HN 0.324 nan 8.240 nan 0.000 0.543 146 G N 3.029 111.730 108.800 -0.166 0.000 3.829 146 G HA2 0.419 3.833 3.960 -0.911 0.000 0.289 146 G HA3 0.419 3.833 3.960 -0.911 0.000 0.289 146 G C -0.344 174.634 174.900 0.130 0.000 1.274 146 G CA -0.608 44.375 45.100 -0.195 0.000 0.698 146 G HN 0.559 nan 8.290 nan 0.000 0.488 147 I N 1.540 122.092 120.570 -0.030 0.000 2.618 147 I HA 0.147 3.770 4.170 -0.911 0.000 0.284 147 I C 0.878 177.043 176.117 0.080 0.000 1.146 147 I CA 0.095 61.358 61.300 -0.062 0.000 1.425 147 I CB 0.930 38.754 38.000 -0.293 0.000 1.383 147 I HN 0.402 nan 8.210 nan 0.000 0.562 148 H N 3.969 122.984 119.070 -0.090 0.000 3.058 148 H HA 0.395 4.405 4.556 -0.910 0.000 0.266 148 H C 0.356 175.367 175.328 -0.527 0.000 1.135 148 H CA 0.446 56.357 56.048 -0.228 0.000 1.174 148 H CB 1.392 30.999 29.762 -0.257 0.000 1.581 148 H HN 0.745 nan 8.280 nan 0.000 0.553 152 F N 4.177 124.195 119.950 0.114 0.000 2.378 152 F HA 0.511 4.490 4.527 -0.912 0.000 0.325 152 F C 0.869 176.785 175.800 0.193 0.000 1.097 152 F CA 0.142 58.203 58.000 0.101 0.000 1.079 152 F CB 0.991 40.002 39.000 0.018 0.000 1.240 152 F HN 0.734 nan 8.300 nan 0.000 0.519 153 D N 1.822 122.516 120.400 0.491 0.000 2.358 153 D HA 0.104 4.198 4.640 -0.911 0.000 0.244 153 D C -2.221 174.235 176.300 0.259 0.000 1.163 153 D CA -1.485 52.739 54.000 0.373 0.000 0.945 153 D CB 1.117 42.170 40.800 0.421 0.000 1.152 153 D HN 0.173 nan 8.370 nan 0.000 0.451 154 P HA -0.128 nan 4.420 nan 0.000 0.218 154 P C 1.150 178.501 177.300 0.085 0.000 1.146 154 P CA 1.497 64.674 63.100 0.129 0.000 0.820 154 P CB 0.072 31.836 31.700 0.106 0.000 0.778 155 T N -1.473 113.135 114.554 0.090 0.000 3.067 155 T HA -0.004 3.800 4.350 -0.911 0.000 0.261 155 T C 0.444 175.106 174.700 -0.063 0.000 1.110 155 T CA 0.196 62.313 62.100 0.029 0.000 1.113 155 T CB -0.541 68.363 68.868 0.061 0.000 0.917 155 T HN 0.265 nan 8.240 nan 0.000 0.499 156 E N 0.246 120.408 120.200 -0.064 0.000 2.416 156 E HA -0.160 3.643 4.350 -0.911 0.000 0.249 156 E C 0.168 176.617 176.600 -0.252 0.000 1.124 156 E CA 0.610 56.807 56.400 -0.339 0.000 0.732 156 E CB -1.755 27.534 29.700 -0.685 0.000 1.286 156 E HN 0.429 nan 8.360 nan 0.000 0.394 157 T N -1.448 113.042 114.554 -0.106 0.000 2.978 157 T HA 0.111 3.914 4.350 -0.911 0.000 0.248 157 T C -0.064 174.224 174.700 -0.686 0.000 1.018 157 T CA 0.485 62.374 62.100 -0.352 0.000 1.026 157 T CB 0.293 68.968 68.868 -0.322 0.000 1.032 157 T HN 0.187 nan 8.240 nan 0.000 0.485 158 Y N 0.737 121.021 120.300 -0.027 0.000 2.425 158 Y HA 0.669 4.672 4.550 -0.911 0.000 0.344 158 Y C -0.835 174.892 175.900 -0.288 0.000 0.969 158 Y CA -1.564 56.410 58.100 -0.211 0.000 1.052 158 Y CB 1.639 39.931 38.460 -0.280 0.000 1.215 158 Y HN -0.054 nan 8.280 nan 0.000 0.451 159 L N 4.312 125.274 121.223 -0.435 0.000 2.325 159 L HA 0.571 4.365 4.340 -0.911 0.000 0.281 159 L C -1.875 174.656 176.870 -0.566 0.000 1.004 159 L CA -0.958 53.502 54.840 -0.633 0.000 0.823 159 L CB 0.413 42.006 42.059 -0.776 0.000 1.236 159 L HN 0.473 nan 8.230 nan 0.000 0.415 160 Y N 2.695 122.923 120.300 -0.120 0.000 2.341 160 Y HA 0.655 4.660 4.550 -0.909 0.000 0.337 160 Y C 0.366 176.236 175.900 -0.051 0.000 1.014 160 Y CA -0.461 57.621 58.100 -0.029 0.000 1.111 160 Y CB 1.944 40.365 38.460 -0.065 0.000 1.194 160 Y HN 0.555 nan 8.280 nan 0.000 0.462 161 S N 1.839 117.663 115.700 0.206 0.000 2.473 161 S HA 0.732 4.656 4.470 -0.911 0.000 0.307 161 S C -0.566 174.101 174.600 0.111 0.000 1.094 161 S CA -0.964 57.309 58.200 0.122 0.000 1.070 161 S CB 1.508 64.833 63.200 0.208 0.000 1.019 161 S HN 0.745 nan 8.310 nan 0.000 0.480 162 A N 2.288 125.086 122.820 -0.037 0.000 2.316 162 A HA 0.405 4.179 4.320 -0.911 0.000 0.311 162 A C -0.303 177.301 177.584 0.033 0.000 1.339 162 A CA -0.465 51.560 52.037 -0.020 0.000 0.960 162 A CB -0.040 18.909 19.000 -0.086 0.000 1.152 162 A HN 0.688 nan 8.150 nan 0.000 0.547 163 D N 3.491 123.954 120.400 0.105 0.000 2.456 163 D HA 0.152 4.246 4.640 -0.911 0.000 0.219 163 D C 0.964 177.320 176.300 0.094 0.000 1.126 163 D CA -0.159 53.914 54.000 0.123 0.000 0.890 163 D CB 0.711 41.695 40.800 0.306 0.000 1.025 163 D HN 0.539 nan 8.370 nan 0.000 0.511 164 L N 3.160 124.463 121.223 0.133 0.000 1.994 164 L HA -0.189 3.604 4.340 -0.911 0.000 0.208 164 L C 2.228 179.093 176.870 -0.008 0.000 1.071 164 L CA 1.756 56.680 54.840 0.139 0.000 0.745 164 L CB -0.154 42.083 42.059 0.297 0.000 0.892 164 L HN 0.441 nan 8.230 nan 0.000 0.431 165 T N -3.175 111.357 114.554 -0.037 0.000 2.985 165 T HA 0.063 3.867 4.350 -0.911 0.000 0.266 165 T C 1.548 176.179 174.700 -0.116 0.000 1.076 165 T CA 0.615 62.624 62.100 -0.151 0.000 1.135 165 T CB -0.261 68.493 68.868 -0.189 0.000 0.890 165 T HN 0.355 nan 8.240 nan 0.000 0.480 166 A N 1.309 124.109 122.820 -0.033 0.000 2.275 166 A HA 0.356 4.130 4.320 -0.911 0.000 0.212 166 A C 0.983 178.557 177.584 -0.017 0.000 1.201 166 A CA 0.214 52.254 52.037 0.004 0.000 0.843 166 A CB -0.825 18.243 19.000 0.114 0.000 0.873 166 A HN 0.524 nan 8.150 nan 0.000 0.492 167 N N -0.585 118.103 118.700 -0.020 0.000 2.696 167 N HA -0.190 4.004 4.740 -0.911 0.000 0.256 167 N C -0.383 175.105 175.510 -0.036 0.000 1.031 167 N CA 1.538 54.594 53.050 0.011 0.000 0.730 167 N CB -1.203 37.312 38.487 0.048 0.000 0.894 167 N HN 0.838 nan 8.380 nan 0.000 0.544 168 K N -1.104 119.258 120.400 -0.063 0.000 2.571 168 K HA 0.639 4.413 4.320 -0.911 0.000 0.289 168 K C -1.194 175.306 176.600 -0.166 0.000 1.028 168 K CA -1.107 55.075 56.287 -0.175 0.000 0.895 168 K CB 1.071 33.358 32.500 -0.355 0.000 1.534 168 K HN -0.006 nan 8.250 nan 0.000 0.421 169 L N 1.259 122.337 121.223 -0.241 0.000 2.333 169 L HA 0.538 4.331 4.340 -0.911 0.000 0.280 169 L C -1.332 175.462 176.870 -0.126 0.000 1.004 169 L CA -0.646 54.112 54.840 -0.137 0.000 0.820 169 L CB 1.016 42.927 42.059 -0.246 0.000 1.247 169 L HN 0.560 nan 8.230 nan 0.000 0.416 170 W N 1.585 122.930 121.300 0.074 0.000 2.516 170 W HA 0.582 4.695 4.660 -0.912 0.000 0.343 170 W C -0.034 176.563 176.519 0.129 0.000 1.094 170 W CA -0.352 57.080 57.345 0.144 0.000 1.250 170 W CB 1.882 31.559 29.460 0.362 0.000 1.308 170 W HN 0.229 nan 8.180 nan 0.000 0.588 171 T N 1.712 116.437 114.554 0.285 0.000 2.841 171 T HA 0.382 4.186 4.350 -0.911 0.000 0.285 171 T C -1.305 173.333 174.700 -0.102 0.000 0.991 171 T CA -0.649 61.475 62.100 0.040 0.000 0.966 171 T CB 0.732 69.628 68.868 0.047 0.000 0.962 171 T HN 0.235 nan 8.240 nan 0.000 0.438 172 H N 0.519 119.495 119.070 -0.155 0.000 2.747 172 H HA 0.761 4.770 4.556 -0.911 0.000 0.371 172 H C 0.458 175.657 175.328 -0.216 0.000 1.161 172 H CA -0.535 55.401 56.048 -0.186 0.000 1.167 172 H CB 1.024 30.586 29.762 -0.333 0.000 1.732 172 H HN 0.679 nan 8.280 nan 0.000 0.544 173 R N 1.687 122.099 120.500 -0.147 0.000 2.346 173 R HA 0.421 4.215 4.340 -0.911 0.000 0.311 173 R C -0.386 175.723 176.300 -0.318 0.000 0.983 173 R CA -0.960 54.905 56.100 -0.392 0.000 0.880 173 R CB 0.472 30.609 30.300 -0.272 0.000 1.100 173 R HN 0.668 nan 8.270 nan 0.000 0.453 174 K N 3.718 123.898 120.400 -0.368 0.000 2.248 174 K HA 0.359 4.133 4.320 -0.911 0.000 0.281 174 K C -0.528 175.949 176.600 -0.205 0.000 1.054 174 K CA -0.260 55.905 56.287 -0.203 0.000 0.903 174 K CB 0.569 33.006 32.500 -0.105 0.000 1.077 174 K HN 0.598 nan 8.250 nan 0.000 0.474 175 L N 2.752 123.890 121.223 -0.142 0.000 2.475 175 L HA 0.134 3.928 4.340 -0.911 0.000 0.253 175 L C 1.716 178.520 176.870 -0.110 0.000 1.198 175 L CA -0.195 54.571 54.840 -0.124 0.000 0.814 175 L CB 0.651 42.654 42.059 -0.093 0.000 1.134 175 L HN 0.802 nan 8.230 nan 0.000 0.478 176 A N 0.380 123.139 122.820 -0.101 0.000 2.019 176 A HA -0.173 3.601 4.320 -0.911 0.000 0.219 176 A C 2.278 179.810 177.584 -0.086 0.000 1.164 176 A CA 1.832 53.810 52.037 -0.098 0.000 0.644 176 A CB -0.761 18.189 19.000 -0.083 0.000 0.805 176 A HN 0.881 nan 8.150 nan 0.000 0.449 177 S N -1.995 113.663 115.700 -0.071 0.000 2.474 177 S HA 0.271 4.195 4.470 -0.911 0.000 0.235 177 S C 1.595 176.162 174.600 -0.056 0.000 0.997 177 S CA 1.417 59.581 58.200 -0.062 0.000 0.949 177 S CB -0.332 62.835 63.200 -0.056 0.000 0.766 177 S HN 1.899 nan 8.310 nan 0.000 0.517 178 G N 0.424 109.202 108.800 -0.037 0.000 2.238 178 G HA2 -0.195 3.219 3.960 -0.911 0.000 0.217 178 G HA3 -0.195 3.219 3.960 -0.911 0.000 0.217 178 G C -0.172 174.777 174.900 0.082 0.000 0.996 178 G CA -0.027 45.095 45.100 0.037 0.000 0.632 178 G HN 0.590 nan 8.290 nan 0.000 0.503 179 E N 0.533 120.727 120.200 -0.011 0.000 2.392 179 E HA 0.482 4.286 4.350 -0.911 0.000 0.259 179 E C 0.724 177.284 176.600 -0.066 0.000 1.108 179 E CA 0.126 56.504 56.400 -0.037 0.000 0.916 179 E CB 2.009 31.672 29.700 -0.062 0.000 0.989 179 E HN 0.820 nan 8.360 nan 0.000 0.432 180 V N -1.392 118.429 119.914 -0.156 0.000 3.177 180 V HA 0.637 4.210 4.120 -0.911 0.000 0.319 180 V C -0.432 175.558 176.094 -0.174 0.000 1.125 180 V CA -0.706 61.449 62.300 -0.242 0.000 1.029 180 V CB 1.781 33.278 31.823 -0.544 0.000 1.119 180 V HN 0.858 nan 8.190 nan 0.000 0.452 181 E N 1.352 121.492 120.200 -0.100 0.000 2.321 181 E HA 0.416 4.219 4.350 -0.911 0.000 0.281 181 E C -1.624 174.931 176.600 -0.076 0.000 0.910 181 E CA -0.934 55.434 56.400 -0.052 0.000 0.770 181 E CB 2.292 31.947 29.700 -0.074 0.000 1.225 181 E HN 0.948 nan 8.360 nan 0.000 0.417 182 L N 4.537 125.674 121.223 -0.142 0.000 2.514 182 L HA 0.074 3.868 4.340 -0.911 0.000 0.280 182 L C -0.277 176.454 176.870 -0.231 0.000 1.223 182 L CA 0.749 55.331 54.840 -0.429 0.000 0.864 182 L CB 1.331 43.260 42.059 -0.217 0.000 1.118 182 L HN 0.666 nan 8.230 nan 0.000 0.494 183 V N 3.427 123.200 119.914 -0.235 0.000 2.996 183 V HA 0.639 4.213 4.120 -0.911 0.000 0.235 183 V C 0.824 176.895 176.094 -0.039 0.000 1.205 183 V CA 0.702 62.961 62.300 -0.068 0.000 1.225 183 V CB 0.403 32.231 31.823 0.009 0.000 0.995 183 V HN 1.065 nan 8.190 nan 0.000 0.484 184 G N -0.268 108.513 108.800 -0.032 0.000 2.321 184 G HA2 0.516 3.930 3.960 -0.911 0.000 0.296 184 G HA3 0.516 3.930 3.960 -0.911 0.000 0.296 184 G C -1.214 173.674 174.900 -0.020 0.000 1.287 184 G CA 0.329 45.423 45.100 -0.011 0.000 0.846 184 G HN 0.707 nan 8.290 nan 0.000 0.508 185 S N -2.047 113.559 115.700 -0.157 0.000 2.596 185 S HA 0.858 4.782 4.470 -0.911 0.000 0.270 185 S C -1.323 173.112 174.600 -0.275 0.000 1.155 185 S CA -0.499 57.488 58.200 -0.354 0.000 0.827 185 S CB 1.861 64.488 63.200 -0.955 0.000 1.130 185 S HN 1.723 nan 8.310 nan 0.000 0.467 186 V N 1.078 120.821 119.914 -0.286 0.000 2.888 186 V HA 0.505 4.079 4.120 -0.911 0.000 0.309 186 V C -1.214 174.762 176.094 -0.198 0.000 1.114 186 V CA -0.932 61.258 62.300 -0.182 0.000 0.940 186 V CB 1.924 33.689 31.823 -0.098 0.000 1.021 186 V HN 0.963 nan 8.190 nan 0.000 0.426 187 D N 2.276 122.589 120.400 -0.144 0.000 2.339 187 D HA 0.514 4.607 4.640 -0.911 0.000 0.245 187 D C 0.502 176.751 176.300 -0.084 0.000 1.115 187 D CA 0.188 54.116 54.000 -0.120 0.000 0.917 187 D CB 1.747 42.497 40.800 -0.083 0.000 1.192 187 D HN 0.887 nan 8.370 nan 0.000 0.428 188 A N 2.788 125.565 122.820 -0.073 0.000 2.466 188 A HA 0.206 3.980 4.320 -0.911 0.000 0.238 188 A C -1.249 176.276 177.584 -0.097 0.000 1.074 188 A CA -0.729 51.267 52.037 -0.068 0.000 0.774 188 A CB -0.123 18.858 19.000 -0.032 0.000 1.015 188 A HN 0.361 nan 8.150 nan 0.000 0.498 189 P HA -0.127 nan 4.420 nan 0.000 0.216 189 P C 0.116 177.364 177.300 -0.087 0.000 1.154 189 P CA 1.960 64.930 63.100 -0.218 0.000 0.865 189 P CB 0.138 31.532 31.700 -0.510 0.000 0.789 190 D N -3.751 116.603 120.400 -0.076 0.000 2.457 190 D HA 0.220 4.314 4.640 -0.911 0.000 0.240 190 D C -1.993 174.301 176.300 -0.011 0.000 1.041 190 D CA -2.466 51.514 54.000 -0.034 0.000 0.861 190 D CB 1.379 42.156 40.800 -0.038 0.000 1.394 190 D HN -0.253 nan 8.370 nan 0.000 0.473 191 P HA 0.048 nan 4.420 nan 0.000 0.219 191 P C 0.946 178.289 177.300 0.072 0.000 1.146 191 P CA 0.739 63.867 63.100 0.047 0.000 0.808 191 P CB 0.273 31.997 31.700 0.039 0.000 0.779 192 G N -1.494 107.289 108.800 -0.029 0.000 3.141 192 G HA2 -0.073 3.341 3.960 -0.911 0.000 0.218 192 G HA3 -0.073 3.341 3.960 -0.911 0.000 0.218 192 G C 0.954 175.632 174.900 -0.370 0.000 1.170 192 G CA -0.039 44.945 45.100 -0.193 0.000 0.769 192 G HN 0.125 nan 8.290 nan 0.000 0.546 193 D N 1.060 121.363 120.400 -0.163 0.000 2.075 193 D HA -0.049 4.045 4.640 -0.911 0.000 0.196 193 D C 0.245 176.506 176.300 -0.064 0.000 0.985 193 D CA 0.806 54.737 54.000 -0.115 0.000 0.834 193 D CB -0.267 40.508 40.800 -0.041 0.000 0.987 193 D HN 0.576 nan 8.370 nan 0.000 0.452 194 H N -0.392 118.685 119.070 0.012 0.000 3.302 194 H HA -0.085 3.924 4.556 -0.910 0.000 0.341 194 H C -2.449 172.899 175.328 0.033 0.000 1.049 194 H CA -0.925 55.142 56.048 0.032 0.000 1.073 194 H CB -1.250 28.545 29.762 0.054 0.000 1.565 194 H HN 0.167 nan 8.280 nan 0.000 0.375 195 P HA -0.017 nan 4.420 nan 0.000 0.264 195 P C 0.558 177.911 177.300 0.089 0.000 1.193 195 P CA 0.468 63.614 63.100 0.076 0.000 0.763 195 P CB 0.745 32.459 31.700 0.023 0.000 0.810 196 R N 2.557 123.105 120.500 0.081 0.000 2.412 196 R HA 0.177 3.971 4.340 -0.911 0.000 0.212 196 R C -0.431 175.944 176.300 0.124 0.000 0.878 196 R CA 0.143 56.283 56.100 0.067 0.000 1.022 196 R CB 0.666 30.956 30.300 -0.016 0.000 1.265 196 R HN 0.493 nan 8.270 nan 0.000 0.620 197 W N 0.955 122.165 121.300 -0.150 0.000 3.167 197 W HA 0.447 4.561 4.660 -0.910 0.000 0.324 197 W C -1.640 174.816 176.519 -0.104 0.000 1.230 197 W CA -0.616 56.620 57.345 -0.182 0.000 1.184 197 W CB 2.032 31.392 29.460 -0.167 0.000 1.414 197 W HN -0.226 nan 8.180 nan 0.000 0.551 198 V N 0.590 120.360 119.914 -0.240 0.000 2.808 198 V HA 0.913 4.487 4.120 -0.911 0.000 0.308 198 V C -0.644 175.450 176.094 -0.000 0.000 1.099 198 V CA -0.870 61.389 62.300 -0.068 0.000 0.920 198 V CB 0.524 32.261 31.823 -0.142 0.000 1.014 198 V HN 0.733 nan 8.190 nan 0.000 0.425 202 P HA -0.131 nan 4.420 nan 0.000 0.218 202 P C 1.329 178.632 177.300 0.004 0.000 1.146 202 P CA 2.342 65.340 63.100 -0.171 0.000 0.813 202 P CB 0.072 31.610 31.700 -0.269 0.000 0.778 203 T N -5.521 109.134 114.554 0.168 0.000 3.023 203 T HA 0.173 3.977 4.350 -0.911 0.000 0.266 203 T C 1.693 176.502 174.700 0.181 0.000 1.093 203 T CA 0.802 63.034 62.100 0.221 0.000 1.129 203 T CB -0.924 68.128 68.868 0.306 0.000 0.899 203 T HN 0.230 nan 8.240 nan 0.000 0.491 204 G N 1.595 110.515 108.800 0.199 0.000 2.159 204 G HA2 -0.296 3.118 3.960 -0.911 0.000 0.256 204 G HA3 -0.296 3.118 3.960 -0.911 0.000 0.256 204 G C 0.846 175.789 174.900 0.071 0.000 0.977 204 G CA 0.300 45.480 45.100 0.133 0.000 0.652 204 G HN 0.516 nan 8.290 nan 0.000 0.531 205 N N -0.712 118.049 118.700 0.102 0.000 2.333 205 N HA 0.147 4.340 4.740 -0.911 0.000 0.178 205 N C 0.309 175.673 175.510 -0.242 0.000 1.018 205 N CA 1.008 54.039 53.050 -0.031 0.000 0.882 205 N CB 0.017 38.560 38.487 0.093 0.000 0.984 205 N HN 0.549 nan 8.380 nan 0.000 0.434 206 Y N -0.475 119.746 120.300 -0.132 0.000 2.545 206 Y HA 0.565 4.571 4.550 -0.906 0.000 0.348 206 Y C -0.331 175.282 175.900 -0.477 0.000 1.002 206 Y CA -1.001 56.934 58.100 -0.275 0.000 1.039 206 Y CB 2.202 40.488 38.460 -0.290 0.000 1.271 206 Y HN -0.234 nan 8.280 nan 0.000 0.467 207 L N 2.278 123.240 121.223 -0.435 0.000 2.401 207 L HA 0.680 4.474 4.340 -0.911 0.000 0.266 207 L C -2.123 174.402 176.870 -0.576 0.000 0.991 207 L CA -0.740 53.767 54.840 -0.556 0.000 0.818 207 L CB 1.991 43.778 42.059 -0.454 0.000 1.321 207 L HN 0.663 nan 8.230 nan 0.000 0.413 208 Y N 3.115 123.476 120.300 0.103 0.000 2.341 208 Y HA 0.743 4.751 4.550 -0.902 0.000 0.338 208 Y C 0.167 176.126 175.900 0.098 0.000 0.965 208 Y CA -0.806 57.368 58.100 0.123 0.000 1.108 208 Y CB 1.963 40.452 38.460 0.048 0.000 1.180 208 Y HN 0.639 nan 8.280 nan 0.000 0.458 209 A N 4.908 127.881 122.820 0.255 0.000 2.287 209 A HA 0.640 4.414 4.320 -0.911 0.000 0.317 209 A C -0.873 176.804 177.584 0.155 0.000 1.220 209 A CA -0.643 51.480 52.037 0.143 0.000 0.835 209 A CB 0.604 19.636 19.000 0.053 0.000 1.180 209 A HN 0.934 nan 8.150 nan 0.000 0.500 213 A N 0.999 123.806 122.820 -0.022 0.000 2.014 213 A HA 0.159 3.933 4.320 -0.911 0.000 0.218 213 A C 2.042 179.559 177.584 -0.112 0.000 1.163 213 A CA 1.690 53.657 52.037 -0.116 0.000 0.652 213 A CB -0.637 18.123 19.000 -0.400 0.000 0.808 213 A HN 0.345 nan 8.150 nan 0.000 0.449 214 G N -0.797 107.935 108.800 -0.114 0.000 2.650 214 G HA2 -0.023 3.391 3.960 -0.911 0.000 0.214 214 G HA3 -0.023 3.391 3.960 -0.911 0.000 0.214 214 G C 0.484 175.367 174.900 -0.029 0.000 1.136 214 G CA 0.323 45.379 45.100 -0.074 0.000 0.789 214 G HN 0.482 nan 8.290 nan 0.000 0.536 215 N N 0.091 118.786 118.700 -0.008 0.000 2.667 215 N HA -0.157 4.037 4.740 -0.911 0.000 0.263 215 N C 0.108 175.622 175.510 0.007 0.000 1.038 215 N CA 1.626 54.679 53.050 0.006 0.000 0.749 215 N CB -0.758 37.729 38.487 -0.000 0.000 0.892 215 N HN 0.871 nan 8.380 nan 0.000 0.546 216 R N -1.591 118.924 120.500 0.025 0.000 2.712 216 R HA 0.555 4.349 4.340 -0.911 0.000 0.272 216 R C -1.344 174.993 176.300 0.062 0.000 1.032 216 R CA -0.988 55.141 56.100 0.049 0.000 0.874 216 R CB 0.918 31.236 30.300 0.030 0.000 1.256 216 R HN -0.068 nan 8.270 nan 0.000 0.468 217 I N 1.550 122.167 120.570 0.079 0.000 2.354 217 I HA 0.359 3.982 4.170 -0.911 0.000 0.292 217 I C -0.302 175.900 176.117 0.141 0.000 0.989 217 I CA -0.809 60.530 61.300 0.065 0.000 1.188 217 I CB 1.474 39.402 38.000 -0.121 0.000 1.342 217 I HN 0.618 nan 8.210 nan 0.000 0.457 218 C N 5.111 124.519 119.300 0.179 0.000 2.355 218 C HA 0.345 4.259 4.460 -0.911 0.000 0.332 218 C C 0.612 175.781 174.990 0.299 0.000 1.255 218 C CA -0.679 58.471 59.018 0.219 0.000 1.792 218 C CB 1.453 29.221 27.740 0.047 0.000 2.300 218 C HN 0.710 nan 8.230 nan 0.000 0.515 219 E N 1.347 121.703 120.200 0.259 0.000 2.227 219 E HA 0.435 4.239 4.350 -0.911 0.000 0.282 219 E C -1.710 174.883 176.600 -0.012 0.000 1.015 219 E CA -0.206 56.342 56.400 0.247 0.000 0.823 219 E CB 0.685 30.553 29.700 0.281 0.000 1.081 219 E HN 0.655 nan 8.360 nan 0.000 0.396 220 Y N 1.990 122.354 120.300 0.107 0.000 2.425 220 Y HA 0.336 4.339 4.550 -0.912 0.000 0.344 220 Y C -0.265 175.505 175.900 -0.216 0.000 0.969 220 Y CA -0.785 57.292 58.100 -0.038 0.000 1.052 220 Y CB 1.959 40.350 38.460 -0.115 0.000 1.215 220 Y HN 0.300 nan 8.280 nan 0.000 0.451 221 V N 5.141 124.910 119.914 -0.243 0.000 2.539 221 V HA 0.500 4.074 4.120 -0.911 0.000 0.292 221 V C -0.362 175.513 176.094 -0.365 0.000 1.045 221 V CA -0.725 61.184 62.300 -0.653 0.000 0.945 221 V CB 1.017 32.450 31.823 -0.648 0.000 0.993 221 V HN 0.683 nan 8.190 nan 0.000 0.464 222 I N 5.490 125.824 120.570 -0.394 0.000 2.312 222 I HA 0.243 3.867 4.170 -0.911 0.000 0.291 222 I C -0.006 175.971 176.117 -0.233 0.000 1.031 222 I CA -0.277 60.868 61.300 -0.257 0.000 1.293 222 I CB 1.036 38.903 38.000 -0.222 0.000 1.403 222 I HN 0.613 nan 8.210 nan 0.000 0.484 223 D N 10.322 130.605 120.400 -0.195 0.000 2.382 223 D HA 0.054 4.148 4.640 -0.911 0.000 0.259 223 D C -1.289 174.842 176.300 -0.282 0.000 1.224 223 D CA -2.053 51.828 54.000 -0.199 0.000 0.894 223 D CB 1.249 41.959 40.800 -0.151 0.000 1.127 223 D HN 0.282 nan 8.370 nan 0.000 0.487 224 P HA -0.124 nan 4.420 nan 0.000 0.222 224 P C 0.955 177.991 177.300 -0.440 0.000 1.147 224 P CA 0.692 63.564 63.100 -0.380 0.000 0.790 224 P CB 0.253 31.825 31.700 -0.213 0.000 0.780 225 A N 0.676 123.329 122.820 -0.278 0.000 1.873 225 A HA -0.117 3.657 4.320 -0.911 0.000 0.215 225 A C 2.213 179.672 177.584 -0.209 0.000 1.186 225 A CA 2.659 54.577 52.037 -0.199 0.000 0.616 225 A CB -1.554 17.372 19.000 -0.124 0.000 0.823 225 A HN 0.397 nan 8.150 nan 0.000 0.442 226 T N -5.936 108.481 114.554 -0.230 0.000 2.971 226 T HA 0.335 4.139 4.350 -0.911 0.000 0.252 226 T C 0.503 175.105 174.700 -0.163 0.000 1.022 226 T CA 0.526 62.543 62.100 -0.139 0.000 0.980 226 T CB -0.056 68.766 68.868 -0.076 0.000 1.044 226 T HN 0.557 nan 8.240 nan 0.000 0.501 230 V N 2.601 122.604 119.914 0.147 0.000 2.448 230 V HA 0.259 3.832 4.120 -0.911 0.000 0.295 230 V C -0.402 175.717 176.094 0.042 0.000 1.025 230 V CA -0.729 61.636 62.300 0.107 0.000 0.859 230 V CB 1.709 33.512 31.823 -0.034 0.000 0.988 230 V HN 0.668 nan 8.190 nan 0.000 0.431 231 Y N 3.943 124.066 120.300 -0.293 0.000 2.526 231 Y HA 0.166 4.169 4.550 -0.912 0.000 0.330 231 Y C 1.650 177.167 175.900 -0.639 0.000 1.156 231 Y CA 0.242 57.850 58.100 -0.821 0.000 1.419 231 Y CB 1.395 39.399 38.460 -0.761 0.000 1.250 231 Y HN 0.839 nan 8.280 nan 0.000 0.540 232 T N 1.120 115.172 114.554 -0.838 0.000 3.081 232 T HA 0.061 3.865 4.350 -0.911 0.000 0.250 232 T C 0.420 174.546 174.700 -0.958 0.000 1.100 232 T CA 1.060 62.723 62.100 -0.729 0.000 1.038 232 T CB -0.307 68.258 68.868 -0.505 0.000 0.962 232 T HN 0.922 nan 8.240 nan 0.000 0.516 233 H N -0.496 117.578 119.070 -1.660 0.000 3.433 233 H HA -0.128 3.881 4.556 -0.911 0.000 0.197 233 H C -0.483 174.489 175.328 -0.592 0.000 1.059 233 H CA 0.975 56.244 56.048 -1.299 0.000 1.185 233 H CB -2.252 27.136 29.762 -0.623 0.000 1.106 233 H HN 0.690 nan 8.280 nan 0.000 0.329 234 H N 0.858 119.652 119.070 -0.461 0.000 2.517 234 H HA 0.488 4.499 4.556 -0.909 0.000 0.317 234 H C 0.448 175.670 175.328 -0.177 0.000 1.080 234 H CA 0.208 56.100 56.048 -0.260 0.000 1.301 234 H CB 1.383 31.074 29.762 -0.117 0.000 1.425 234 H HN 0.325 nan 8.280 nan 0.000 0.471 235 S N 3.122 118.668 115.700 -0.256 0.000 2.595 235 S HA 0.670 4.593 4.470 -0.911 0.000 0.281 235 S C -1.339 172.865 174.600 -0.659 0.000 1.117 235 S CA -0.877 57.206 58.200 -0.195 0.000 0.873 235 S CB 1.686 64.890 63.200 0.006 0.000 1.108 235 S HN 0.353 nan 8.310 nan 0.000 0.477 236 F N 1.087 121.043 119.950 0.010 0.000 2.578 236 F HA 0.641 4.628 4.527 -0.900 0.000 0.311 236 F C -2.497 173.340 175.800 0.061 0.000 1.094 236 F CA -2.054 55.980 58.000 0.056 0.000 0.923 236 F CB 2.397 41.483 39.000 0.143 0.000 1.230 236 F HN 0.397 nan 8.300 nan 0.000 0.450 237 P HA 0.112 nan 4.420 nan 0.000 0.276 237 P C -0.206 177.152 177.300 0.097 0.000 1.230 237 P CA -0.198 62.952 63.100 0.083 0.000 0.776 237 P CB 1.715 33.417 31.700 0.004 0.000 0.888 238 L N 3.112 124.351 121.223 0.026 0.000 2.693 238 L HA 0.340 4.134 4.340 -0.911 0.000 0.235 238 L C 0.907 177.699 176.870 -0.129 0.000 1.127 238 L CA 0.194 55.041 54.840 0.013 0.000 0.914 238 L CB -0.692 41.396 42.059 0.049 0.000 1.193 238 L HN 0.441 nan 8.230 nan 0.000 0.502 239 I N -4.945 115.467 120.570 -0.264 0.000 2.865 239 I HA 0.547 4.171 4.170 -0.911 0.000 0.302 239 I C -2.669 173.124 176.117 -0.541 0.000 1.140 239 I CA -2.368 58.563 61.300 -0.615 0.000 1.021 239 I CB 2.055 39.679 38.000 -0.626 0.000 1.233 239 I HN -0.233 nan 8.210 nan 0.000 0.427 240 P HA 0.208 nan 4.420 nan 0.000 0.263 240 P C -2.487 174.668 177.300 -0.242 0.000 1.195 240 P CA -0.433 62.432 63.100 -0.392 0.000 0.762 240 P CB -0.196 31.282 31.700 -0.370 0.000 0.799 241 P HA 0.020 nan 4.420 nan 0.000 0.262 241 P C 1.088 178.341 177.300 -0.078 0.000 1.182 241 P CA 1.354 64.397 63.100 -0.096 0.000 0.761 241 P CB 0.152 31.813 31.700 -0.065 0.000 0.795 242 G N 3.252 112.015 108.800 -0.061 0.000 2.234 242 G HA2 -0.309 3.104 3.960 -0.911 0.000 0.260 242 G HA3 -0.309 3.104 3.960 -0.911 0.000 0.260 242 G C 0.376 175.259 174.900 -0.028 0.000 0.987 242 G CA -0.174 44.905 45.100 -0.035 0.000 0.625 242 G HN 0.620 nan 8.290 nan 0.000 0.532 243 I N 2.772 123.304 120.570 -0.062 0.000 2.775 243 I HA 0.270 3.893 4.170 -0.911 0.000 0.290 243 I C -1.446 174.698 176.117 0.045 0.000 1.203 243 I CA -1.405 59.875 61.300 -0.033 0.000 1.433 243 I CB 0.739 38.655 38.000 -0.140 0.000 1.354 243 I HN -0.041 nan 8.210 nan 0.000 0.579 244 P HA 0.030 nan 4.420 nan 0.000 0.262 244 P C -0.982 176.440 177.300 0.203 0.000 1.199 244 P CA 0.256 63.424 63.100 0.114 0.000 0.763 244 P CB 0.301 32.062 31.700 0.102 0.000 0.790 245 D N 0.896 121.395 120.400 0.165 0.000 2.673 245 D HA 0.120 4.214 4.640 -0.911 0.000 0.278 245 D C 0.200 176.561 176.300 0.103 0.000 1.393 245 D CA -0.296 53.837 54.000 0.223 0.000 0.805 245 D CB -0.181 40.793 40.800 0.291 0.000 1.110 245 D HN 0.206 nan 8.370 nan 0.000 0.476 246 R N 0.561 121.098 120.500 0.062 0.000 2.480 246 R HA 0.439 4.233 4.340 -0.911 0.000 0.306 246 R C -0.811 175.500 176.300 0.018 0.000 0.958 246 R CA -0.790 55.331 56.100 0.035 0.000 0.861 246 R CB 0.666 30.986 30.300 0.034 0.000 1.171 246 R HN 0.130 nan 8.270 nan 0.000 0.445 247 D N 4.357 124.761 120.400 0.006 0.000 2.358 247 D HA 0.104 4.198 4.640 -0.911 0.000 0.258 247 D C -1.453 174.855 176.300 0.013 0.000 1.223 247 D CA -1.912 52.090 54.000 0.002 0.000 0.886 247 D CB 1.833 42.633 40.800 -0.001 0.000 1.120 247 D HN 0.301 nan 8.370 nan 0.000 0.482 248 P HA -0.076 nan 4.420 nan 0.000 0.218 248 P C 0.662 177.972 177.300 0.017 0.000 1.149 248 P CA 1.165 64.275 63.100 0.017 0.000 0.817 248 P CB 0.140 31.850 31.700 0.016 0.000 0.785 249 E N -0.917 119.292 120.200 0.016 0.000 2.359 249 E HA 0.179 3.982 4.350 -0.911 0.000 0.187 249 E C 1.028 177.640 176.600 0.020 0.000 1.081 249 E CA 0.782 57.192 56.400 0.017 0.000 0.929 249 E CB -1.108 28.602 29.700 0.016 0.000 1.086 249 E HN 0.224 nan 8.360 nan 0.000 0.462 250 T N -3.151 111.416 114.554 0.021 0.000 3.286 250 T HA 0.320 4.123 4.350 -0.911 0.000 0.271 250 T C 1.841 176.558 174.700 0.028 0.000 0.847 250 T CA 0.422 62.537 62.100 0.026 0.000 0.826 250 T CB 0.283 69.168 68.868 0.028 0.000 1.250 250 T HN 1.226 nan 8.240 nan 0.000 0.686 251 G N 2.164 110.979 108.800 0.025 0.000 2.284 251 G HA2 -0.238 3.176 3.960 -0.911 0.000 0.268 251 G HA3 -0.238 3.176 3.960 -0.911 0.000 0.268 251 G C 0.366 175.285 174.900 0.032 0.000 0.980 251 G CA 1.452 46.568 45.100 0.027 0.000 0.631 251 G HN 1.026 nan 8.290 nan 0.000 0.548 252 K N 0.783 121.204 120.400 0.034 0.000 2.202 252 K HA 0.732 4.505 4.320 -0.911 0.000 0.264 252 K C 1.218 177.836 176.600 0.029 0.000 1.010 252 K CA 0.486 56.798 56.287 0.043 0.000 0.940 252 K CB 0.136 32.667 32.500 0.053 0.000 0.983 252 K HN 1.705 nan 8.250 nan 0.000 0.475 253 G N -0.169 108.651 108.800 0.034 0.000 2.630 253 G HA2 0.334 3.748 3.960 -0.911 0.000 0.236 253 G HA3 0.334 3.748 3.960 -0.911 0.000 0.236 253 G C 0.810 175.695 174.900 -0.025 0.000 1.248 253 G CA -0.329 44.786 45.100 0.025 0.000 0.844 253 G HN 0.627 nan 8.290 nan 0.000 0.588 254 L N -0.214 120.958 121.223 -0.084 0.000 2.513 254 L HA 0.251 4.045 4.340 -0.911 0.000 0.222 254 L C -0.087 176.447 176.870 -0.560 0.000 1.096 254 L CA 0.198 54.844 54.840 -0.324 0.000 0.857 254 L CB -0.028 41.764 42.059 -0.444 0.000 1.026 254 L HN 0.430 nan 8.230 nan 0.000 0.469 255 Y N -0.565 119.749 120.300 0.022 0.000 2.446 255 Y HA 0.542 4.547 4.550 -0.909 0.000 0.345 255 Y C -0.122 175.783 175.900 0.008 0.000 0.984 255 Y CA -0.950 57.163 58.100 0.022 0.000 1.058 255 Y CB 1.479 39.964 38.460 0.041 0.000 1.220 255 Y HN -0.192 nan 8.280 nan 0.000 0.455 256 R N 1.746 122.329 120.500 0.139 0.000 2.500 256 R HA 0.651 4.445 4.340 -0.911 0.000 0.299 256 R C -0.762 175.565 176.300 0.045 0.000 1.038 256 R CA -0.869 55.273 56.100 0.070 0.000 0.903 256 R CB 1.724 32.040 30.300 0.028 0.000 1.177 256 R HN 0.816 nan 8.270 nan 0.000 0.455 257 A N 1.861 124.704 122.820 0.038 0.000 2.507 257 A HA -0.033 3.740 4.320 -0.911 0.000 0.235 257 A C 0.219 177.769 177.584 -0.057 0.000 1.070 257 A CA 0.329 52.371 52.037 0.008 0.000 0.768 257 A CB 0.318 19.326 19.000 0.014 0.000 1.011 257 A HN 0.846 nan 8.150 nan 0.000 0.502 258 D N -0.332 120.007 120.400 -0.101 0.000 3.094 258 D HA 0.354 4.448 4.640 -0.911 0.000 0.267 258 D C -0.167 175.908 176.300 -0.375 0.000 1.542 258 D CA 0.646 54.520 54.000 -0.209 0.000 1.157 258 D CB 0.412 41.099 40.800 -0.188 0.000 1.098 258 D HN 0.358 nan 8.370 nan 0.000 0.340 259 V N -0.230 119.424 119.914 -0.433 0.000 3.078 259 V HA 0.540 4.114 4.120 -0.911 0.000 0.311 259 V C -0.986 174.873 176.094 -0.391 0.000 1.138 259 V CA -0.746 61.072 62.300 -0.803 0.000 1.007 259 V CB 1.910 33.155 31.823 -0.963 0.000 1.045 259 V HN 0.693 nan 8.190 nan 0.000 0.432 260 C N 2.254 121.359 119.300 -0.324 0.000 2.698 260 C HA 1.033 4.947 4.460 -0.911 0.000 0.309 260 C C -0.349 174.747 174.990 0.177 0.000 1.186 260 C CA -0.579 58.454 59.018 0.024 0.000 1.474 260 C CB 0.448 28.253 27.740 0.107 0.000 2.020 260 C HN 1.501 nan 8.230 nan 0.000 0.474 261 A N 2.795 125.716 122.820 0.170 0.000 2.547 261 A HA 0.764 4.538 4.320 -0.911 0.000 0.297 261 A C -1.354 176.305 177.584 0.126 0.000 1.056 261 A CA -0.458 51.715 52.037 0.227 0.000 0.688 261 A CB 0.745 19.909 19.000 0.274 0.000 1.282 261 A HN 0.924 nan 8.150 nan 0.000 0.400 262 L N 1.599 122.893 121.223 0.120 0.000 2.418 262 L HA 0.551 4.345 4.340 -0.911 0.000 0.265 262 L C 1.498 178.390 176.870 0.037 0.000 1.143 262 L CA 0.414 55.270 54.840 0.025 0.000 0.809 262 L CB 1.219 43.306 42.059 0.047 0.000 1.124 262 L HN 0.920 nan 8.230 nan 0.000 0.456 263 T N -1.613 112.929 114.554 -0.021 0.000 2.788 263 T HA 0.153 3.957 4.350 -0.911 0.000 0.280 263 T C 1.115 175.878 174.700 0.105 0.000 0.984 263 T CA -0.249 61.888 62.100 0.060 0.000 0.972 263 T CB 0.207 69.116 68.868 0.069 0.000 1.039 263 T HN 0.402 nan 8.240 nan 0.000 0.530 264 F N 1.698 121.652 119.950 0.006 0.000 2.087 264 F HA -0.185 3.790 4.527 -0.920 0.000 0.299 264 F C 2.579 178.396 175.800 0.028 0.000 1.100 264 F CA 2.525 60.525 58.000 0.001 0.000 1.226 264 F CB -1.049 37.955 39.000 0.006 0.000 0.983 264 F HN 0.690 nan 8.300 nan 0.000 0.479 265 S N -0.582 114.963 115.700 -0.259 0.000 2.453 265 S HA 0.167 4.091 4.470 -0.911 0.000 0.231 265 S C 1.942 176.388 174.600 -0.257 0.000 1.005 265 S CA 0.770 58.745 58.200 -0.376 0.000 0.949 265 S CB -0.734 62.408 63.200 -0.098 0.000 0.774 265 S HN 1.215 nan 8.310 nan 0.000 0.510 266 G N 1.404 110.104 108.800 -0.167 0.000 2.179 266 G HA2 -0.283 3.131 3.960 -0.911 0.000 0.260 266 G HA3 -0.283 3.131 3.960 -0.911 0.000 0.260 266 G C 0.765 175.571 174.900 -0.157 0.000 0.977 266 G CA 0.526 45.523 45.100 -0.171 0.000 0.641 266 G HN 0.556 nan 8.290 nan 0.000 0.533 267 K N -1.132 119.136 120.400 -0.220 0.000 2.361 267 K HA 0.274 4.048 4.320 -0.911 0.000 0.196 267 K C 0.474 176.627 176.600 -0.744 0.000 1.039 267 K CA 0.664 56.672 56.287 -0.464 0.000 1.001 267 K CB 0.258 32.371 32.500 -0.644 0.000 0.795 267 K HN 0.554 nan 8.250 nan 0.000 0.495 271 A N 1.203 124.117 122.820 0.157 0.000 2.594 271 A HA 0.966 4.740 4.320 -0.911 0.000 0.291 271 A C -1.096 176.509 177.584 0.035 0.000 1.105 271 A CA -0.206 51.883 52.037 0.087 0.000 0.694 271 A CB 2.009 21.097 19.000 0.147 0.000 1.291 271 A HN 1.258 nan 8.150 nan 0.000 0.410 272 S N -0.523 115.172 115.700 -0.009 0.000 2.638 272 S HA 0.919 4.843 4.470 -0.911 0.000 0.274 272 S C -0.589 174.009 174.600 -0.005 0.000 1.157 272 S CA 0.091 58.286 58.200 -0.009 0.000 0.826 272 S CB 1.383 64.553 63.200 -0.051 0.000 1.139 272 S HN 2.307 nan 8.310 nan 0.000 0.474 273 S N -0.007 115.714 115.700 0.035 0.000 2.556 273 S HA 0.818 4.741 4.470 -0.911 0.000 0.271 273 S C -1.038 173.605 174.600 0.072 0.000 1.135 273 S CA -1.155 57.079 58.200 0.056 0.000 0.858 273 S CB 1.660 64.925 63.200 0.109 0.000 1.114 273 S HN 1.157 nan 8.310 nan 0.000 0.468 274 R N 0.757 121.290 120.500 0.054 0.000 2.832 274 R HA 0.869 4.662 4.340 -0.911 0.000 0.271 274 R C -0.542 175.809 176.300 0.086 0.000 0.996 274 R CA -0.953 55.156 56.100 0.013 0.000 0.977 274 R CB 1.447 31.686 30.300 -0.102 0.000 1.168 274 R HN 0.817 nan 8.270 nan 0.000 0.482 275 A N 1.155 123.979 122.820 0.006 0.000 2.295 275 A HA 0.289 4.062 4.320 -0.911 0.000 0.318 275 A C 0.075 177.521 177.584 -0.231 0.000 1.134 275 A CA -0.904 51.057 52.037 -0.128 0.000 0.827 275 A CB 0.685 19.637 19.000 -0.081 0.000 1.136 275 A HN 0.841 nan 8.150 nan 0.000 0.493 276 N N 0.282 118.821 118.700 -0.268 0.000 2.467 276 N HA 0.041 4.235 4.740 -0.911 0.000 0.184 276 N C -0.361 175.083 175.510 -0.110 0.000 1.106 276 N CA 0.822 53.763 53.050 -0.182 0.000 0.892 276 N CB 0.172 38.581 38.487 -0.129 0.000 0.969 276 N HN 0.567 nan 8.380 nan 0.000 0.454 277 K N -0.413 119.924 120.400 -0.105 0.000 2.316 277 K HA 0.284 4.057 4.320 -0.911 0.000 0.251 277 K C -0.021 176.625 176.600 0.078 0.000 0.934 277 K CA -0.682 55.644 56.287 0.064 0.000 0.802 277 K CB 1.384 33.904 32.500 0.034 0.000 1.171 277 K HN -0.253 nan 8.250 nan 0.000 0.426 278 F N 1.747 121.663 119.950 -0.057 0.000 2.269 278 F HA -0.154 3.828 4.527 -0.909 0.000 0.301 278 F C 2.236 178.023 175.800 -0.023 0.000 1.082 278 F CA 1.035 59.012 58.000 -0.040 0.000 1.360 278 F CB -0.119 38.866 39.000 -0.025 0.000 1.041 278 F HN 0.623 nan 8.300 nan 0.000 0.512 279 E N 0.806 121.106 120.200 0.167 0.000 2.502 279 E HA -0.037 3.766 4.350 -0.911 0.000 0.194 279 E C 0.338 176.972 176.600 0.057 0.000 1.062 279 E CA 0.407 56.864 56.400 0.095 0.000 0.867 279 E CB -0.310 29.435 29.700 0.075 0.000 0.888 279 E HN 0.324 nan 8.360 nan 0.000 0.510 280 L N 1.343 122.588 121.223 0.036 0.000 2.344 280 L HA 0.331 4.125 4.340 -0.911 0.000 0.272 280 L C 0.329 177.203 176.870 0.006 0.000 1.035 280 L CA -0.943 53.924 54.840 0.046 0.000 0.807 280 L CB 1.519 43.600 42.059 0.038 0.000 1.237 280 L HN -0.117 nan 8.230 nan 0.000 0.442 281 Q N 0.163 119.961 119.800 -0.004 0.000 2.230 281 Q HA 0.452 4.245 4.340 -0.911 0.000 0.248 281 Q C 0.178 176.027 176.000 -0.251 0.000 0.915 281 Q CA -0.418 55.284 55.803 -0.168 0.000 0.900 281 Q CB 1.771 30.337 28.738 -0.286 0.000 1.229 281 Q HN 0.771 nan 8.270 nan 0.000 0.439 282 G N 0.472 109.093 108.800 -0.298 0.000 2.532 282 G HA2 0.479 3.893 3.960 -0.911 0.000 0.291 282 G HA3 0.479 3.893 3.960 -0.911 0.000 0.291 282 G C -1.307 173.228 174.900 -0.608 0.000 1.349 282 G CA -0.168 44.800 45.100 -0.221 0.000 1.038 282 G HN 0.479 nan 8.290 nan 0.000 0.518 283 Y N -1.790 118.499 120.300 -0.018 0.000 2.553 283 Y HA 0.602 4.603 4.550 -0.915 0.000 0.347 283 Y C -0.219 175.660 175.900 -0.035 0.000 1.019 283 Y CA -0.795 57.286 58.100 -0.032 0.000 1.032 283 Y CB 2.521 40.947 38.460 -0.056 0.000 1.284 283 Y HN 0.468 nan 8.280 nan 0.000 0.466 284 I N 1.655 122.314 120.570 0.149 0.000 2.608 284 I HA 0.891 4.515 4.170 -0.911 0.000 0.295 284 I C -1.332 174.859 176.117 0.125 0.000 1.049 284 I CA -0.619 60.734 61.300 0.089 0.000 1.063 284 I CB 1.384 39.380 38.000 -0.007 0.000 1.248 284 I HN 0.769 nan 8.210 nan 0.000 0.424 285 A N 4.482 127.235 122.820 -0.111 0.000 2.469 285 A HA 0.921 4.694 4.320 -0.911 0.000 0.299 285 A C -0.767 176.151 177.584 -1.111 0.000 1.098 285 A CA -0.495 51.143 52.037 -0.665 0.000 0.737 285 A CB 1.742 20.491 19.000 -0.418 0.000 1.312 285 A HN 0.831 nan 8.150 nan 0.000 0.414 286 G N -0.264 107.281 108.800 -2.092 0.000 2.542 286 G HA2 0.683 4.096 3.960 -0.911 0.000 0.311 286 G HA3 0.683 4.096 3.960 -0.911 0.000 0.311 286 G C -1.382 172.715 174.900 -1.338 0.000 1.298 286 G CA -0.400 43.848 45.100 -1.421 0.000 0.973 286 G HN 0.422 nan 8.290 nan 0.000 0.487 287 F N 0.032 119.713 119.950 -0.450 0.000 2.576 287 F HA 0.600 4.587 4.527 -0.900 0.000 0.313 287 F C 0.276 175.947 175.800 -0.215 0.000 1.078 287 F CA -0.960 56.812 58.000 -0.380 0.000 0.921 287 F CB 3.003 41.691 39.000 -0.520 0.000 1.232 287 F HN 0.314 nan 8.300 nan 0.000 0.459 288 K N 2.633 123.021 120.400 -0.021 0.000 2.182 288 K HA 0.738 4.512 4.320 -0.911 0.000 0.262 288 K C -1.619 174.869 176.600 -0.187 0.000 0.957 288 K CA -0.496 55.742 56.287 -0.083 0.000 0.842 288 K CB 1.085 33.571 32.500 -0.025 0.000 1.099 288 K HN 0.655 nan 8.250 nan 0.000 0.438 289 L N 4.436 125.509 121.223 -0.250 0.000 2.322 289 L HA 0.521 4.314 4.340 -0.911 0.000 0.281 289 L C 0.312 177.078 176.870 -0.173 0.000 1.014 289 L CA -1.040 53.677 54.840 -0.205 0.000 0.815 289 L CB 1.688 43.665 42.059 -0.136 0.000 1.247 289 L HN 0.588 nan 8.230 nan 0.000 0.421 290 R N 1.061 121.454 120.500 -0.178 0.000 2.738 290 R HA 0.024 3.818 4.340 -0.911 0.000 0.268 290 R C 0.323 176.552 176.300 -0.118 0.000 1.062 290 R CA -0.613 55.401 56.100 -0.143 0.000 1.158 290 R CB 0.740 30.954 30.300 -0.144 0.000 1.046 290 R HN 0.580 nan 8.270 nan 0.000 0.493 291 D N 0.646 121.008 120.400 -0.062 0.000 2.218 291 D HA -0.134 3.959 4.640 -0.911 0.000 0.204 291 D C 1.708 178.007 176.300 -0.002 0.000 0.976 291 D CA 1.262 55.266 54.000 0.007 0.000 0.853 291 D CB -0.218 40.587 40.800 0.008 0.000 0.939 291 D HN 0.627 nan 8.370 nan 0.000 0.481 292 C N -1.556 117.694 119.300 -0.083 0.000 2.500 292 C HA 0.541 4.455 4.460 -0.911 0.000 0.273 292 C C 1.944 176.796 174.990 -0.230 0.000 1.428 292 C CA 0.262 59.243 59.018 -0.061 0.000 1.766 292 C CB -0.265 27.475 27.740 0.001 0.000 1.817 292 C HN 0.400 nan 8.230 nan 0.000 0.543 293 G N 0.834 109.267 108.800 -0.612 0.000 2.316 293 G HA2 -0.142 3.271 3.960 -0.911 0.000 0.203 293 G HA3 -0.142 3.271 3.960 -0.911 0.000 0.203 293 G C 0.273 174.586 174.900 -0.979 0.000 0.999 293 G CA 0.183 44.658 45.100 -1.040 0.000 0.649 293 G HN 1.043 nan 8.290 nan 0.000 0.489 294 S N 0.533 115.559 115.700 -1.122 0.000 2.584 294 S HA 0.600 4.523 4.470 -0.911 0.000 0.270 294 S C 0.492 174.873 174.600 -0.365 0.000 1.346 294 S CA -0.307 57.362 58.200 -0.884 0.000 1.018 294 S CB 1.250 64.145 63.200 -0.508 0.000 0.899 294 S HN 0.561 nan 8.310 nan 0.000 0.542 295 I N 1.704 122.162 120.570 -0.186 0.000 2.379 295 I HA 0.124 3.747 4.170 -0.911 0.000 0.290 295 I C 1.655 177.687 176.117 -0.142 0.000 1.063 295 I CA -0.085 61.089 61.300 -0.210 0.000 1.351 295 I CB 0.610 38.431 38.000 -0.299 0.000 1.410 295 I HN 0.916 nan 8.210 nan 0.000 0.505 296 E N 7.232 127.339 120.200 -0.155 0.000 2.047 296 E HA -0.124 3.680 4.350 -0.911 0.000 0.191 296 E C 0.061 176.620 176.600 -0.068 0.000 0.987 296 E CA 1.172 57.513 56.400 -0.098 0.000 0.799 296 E CB 0.449 30.090 29.700 -0.097 0.000 0.752 296 E HN 0.710 nan 8.360 nan 0.000 0.449 297 K N -0.822 119.508 120.400 -0.116 0.000 2.685 297 K HA 0.175 3.949 4.320 -0.911 0.000 0.290 297 K C -1.378 175.127 176.600 -0.160 0.000 1.018 297 K CA -0.859 55.380 56.287 -0.080 0.000 0.860 297 K CB 0.740 33.222 32.500 -0.030 0.000 1.498 297 K HN -0.091 nan 8.250 nan 0.000 0.390 298 Q N 1.745 121.464 119.800 -0.134 0.000 2.303 298 Q HA 0.278 4.071 4.340 -0.911 0.000 0.257 298 Q C -0.149 175.682 176.000 -0.282 0.000 0.941 298 Q CA -0.496 55.099 55.803 -0.347 0.000 0.931 298 Q CB 1.029 29.668 28.738 -0.165 0.000 1.215 298 Q HN 0.761 nan 8.270 nan 0.000 0.437 299 L N 4.398 125.405 121.223 -0.360 0.000 2.162 299 L HA 0.174 3.968 4.340 -0.911 0.000 0.205 299 L C 0.213 177.083 176.870 -0.001 0.000 1.086 299 L CA 0.450 55.222 54.840 -0.114 0.000 0.778 299 L CB -0.057 42.047 42.059 0.075 0.000 0.928 299 L HN 0.647 nan 8.230 nan 0.000 0.446 300 F N -1.980 117.836 119.950 -0.223 0.000 2.741 300 F HA 0.661 4.630 4.527 -0.931 0.000 0.311 300 F C -1.589 174.109 175.800 -0.170 0.000 1.149 300 F CA -1.662 56.258 58.000 -0.134 0.000 0.930 300 F CB 1.468 40.446 39.000 -0.036 0.000 1.312 300 F HN -0.324 nan 8.300 nan 0.000 0.450 301 L N 2.362 123.682 121.223 0.162 0.000 2.555 301 L HA 0.751 4.545 4.340 -0.911 0.000 0.264 301 L C -1.506 175.520 176.870 0.260 0.000 0.972 301 L CA 0.045 54.944 54.840 0.098 0.000 0.876 301 L CB 1.624 43.662 42.059 -0.036 0.000 1.216 301 L HN 0.808 nan 8.230 nan 0.000 0.415 302 S N 4.470 120.384 115.700 0.357 0.000 2.570 302 S HA 0.766 4.690 4.470 -0.911 0.000 0.286 302 S C -2.811 171.918 174.600 0.216 0.000 1.099 302 S CA -1.211 57.151 58.200 0.270 0.000 0.913 302 S CB 2.205 65.495 63.200 0.150 0.000 1.085 302 S HN 0.387 nan 8.310 nan 0.000 0.480 303 P HA 0.204 nan 4.420 nan 0.000 0.271 303 P C -0.179 176.998 177.300 -0.206 0.000 1.216 303 P CA -0.198 62.728 63.100 -0.290 0.000 0.776 303 P CB 0.269 31.859 31.700 -0.183 0.000 0.881 304 T N 0.313 114.702 114.554 -0.275 0.000 2.881 304 T HA 0.360 4.163 4.350 -0.911 0.000 0.278 304 T C -1.862 172.754 174.700 -0.139 0.000 0.982 304 T CA -1.877 60.123 62.100 -0.166 0.000 0.989 304 T CB 0.223 68.996 68.868 -0.157 0.000 1.058 304 T HN 0.122 nan 8.240 nan 0.000 0.529 305 P HA 0.049 nan 4.420 nan 0.000 0.217 305 P C 0.872 178.120 177.300 -0.085 0.000 1.150 305 P CA 1.013 64.050 63.100 -0.104 0.000 0.832 305 P CB -0.043 31.564 31.700 -0.155 0.000 0.787 306 T N -5.116 109.390 114.554 -0.080 0.000 2.807 306 T HA 0.330 4.134 4.350 -0.911 0.000 0.277 306 T C 1.216 175.839 174.700 -0.129 0.000 1.006 306 T CA 0.048 62.105 62.100 -0.071 0.000 1.006 306 T CB 0.966 69.819 68.868 -0.025 0.000 1.274 306 T HN -0.084 nan 8.240 nan 0.000 0.569 307 S N -1.077 114.519 115.700 -0.173 0.000 2.515 307 S HA 0.303 4.226 4.470 -0.911 0.000 0.231 307 S C 1.975 176.444 174.600 -0.217 0.000 0.987 307 S CA 0.810 58.887 58.200 -0.204 0.000 0.936 307 S CB -1.096 61.919 63.200 -0.309 0.000 0.766 307 S HN 2.169 nan 8.310 nan 0.000 0.528 308 G N 0.702 109.374 108.800 -0.214 0.000 2.253 308 G HA2 0.007 3.420 3.960 -0.911 0.000 0.251 308 G HA3 0.007 3.420 3.960 -0.911 0.000 0.251 308 G C 1.325 176.067 174.900 -0.264 0.000 0.998 308 G CA 0.483 45.471 45.100 -0.187 0.000 0.621 308 G HN 1.745 nan 8.290 nan 0.000 0.524 309 G N 0.074 108.618 108.800 -0.427 0.000 2.583 309 G HA2 -0.326 3.088 3.960 -0.911 0.000 0.292 309 G HA3 -0.326 3.088 3.960 -0.911 0.000 0.292 309 G C 0.452 175.022 174.900 -0.549 0.000 1.203 309 G CA 1.223 45.969 45.100 -0.590 0.000 0.987 309 G HN 1.442 nan 8.290 nan 0.000 0.554 310 H N 0.512 119.346 119.070 -0.392 0.000 2.539 310 H HA 0.502 4.511 4.556 -0.911 0.000 0.267 310 H C 2.049 177.177 175.328 -0.334 0.000 0.982 310 H CA 1.085 56.839 56.048 -0.490 0.000 1.146 310 H CB 0.489 29.654 29.762 -0.996 0.000 1.382 310 H HN 0.431 nan 8.280 nan 0.000 0.577 311 S N -0.589 115.017 115.700 -0.157 0.000 3.541 311 S HA 0.124 4.048 4.470 -0.911 0.000 0.180 311 S C 0.319 174.854 174.600 -0.109 0.000 0.887 311 S CA -0.011 58.127 58.200 -0.102 0.000 1.264 311 S CB 0.175 63.327 63.200 -0.080 0.000 0.873 311 S HN 0.412 nan 8.310 nan 0.000 0.809 312 N N 0.324 118.967 118.700 -0.096 0.000 2.882 312 N HA -0.107 4.086 4.740 -0.911 0.000 0.249 312 N C -0.530 174.930 175.510 -0.083 0.000 1.079 312 N CA 0.850 53.847 53.050 -0.089 0.000 0.800 312 N CB -1.759 36.671 38.487 -0.096 0.000 1.124 312 N HN 0.692 nan 8.380 nan 0.000 0.557 313 A N 0.032 122.813 122.820 -0.066 0.000 2.454 313 A HA 0.463 4.237 4.320 -0.911 0.000 0.260 313 A C 0.888 178.458 177.584 -0.025 0.000 1.106 313 A CA 0.111 52.119 52.037 -0.048 0.000 0.780 313 A CB 0.292 19.323 19.000 0.051 0.000 1.044 313 A HN 0.626 nan 8.150 nan 0.000 0.498 314 V N 1.261 121.158 119.914 -0.028 0.000 2.567 314 V HA 0.779 4.352 4.120 -0.911 0.000 0.289 314 V C 0.333 176.490 176.094 0.105 0.000 1.049 314 V CA -0.164 62.137 62.300 0.003 0.000 0.969 314 V CB 1.492 33.295 31.823 -0.033 0.000 0.995 314 V HN 0.903 nan 8.190 nan 0.000 0.471 315 S N 5.195 120.992 115.700 0.162 0.000 2.652 315 S HA 0.600 4.524 4.470 -0.911 0.000 0.252 315 S C -2.713 172.142 174.600 0.426 0.000 1.219 315 S CA -1.103 57.278 58.200 0.301 0.000 1.151 315 S CB 1.099 64.465 63.200 0.276 0.000 1.080 315 S HN 0.809 nan 8.310 nan 0.000 0.481 316 P HA 0.180 nan 4.420 nan 0.000 0.271 316 P C -0.184 177.079 177.300 -0.061 0.000 1.218 316 P CA -0.490 62.738 63.100 0.212 0.000 0.780 316 P CB 0.359 32.200 31.700 0.236 0.000 0.901 317 C N 5.519 124.576 119.300 -0.404 0.000 2.633 317 C HA 0.121 4.034 4.460 -0.911 0.000 0.415 317 C C -0.977 173.600 174.990 -0.687 0.000 1.393 317 C CA -1.106 57.254 59.018 -1.097 0.000 1.700 317 C CB -0.874 26.346 27.740 -0.867 0.000 2.541 317 C HN 0.538 nan 8.230 nan 0.000 0.603 318 P HA -0.004 nan 4.420 nan 0.000 0.226 318 P C 0.745 177.544 177.300 -0.835 0.000 1.153 318 P CA 1.393 63.991 63.100 -0.838 0.000 0.777 318 P CB 0.038 31.112 31.700 -1.043 0.000 0.794 319 W N -1.606 119.520 121.300 -0.290 0.000 3.008 319 W HA 0.479 4.593 4.660 -0.911 0.000 0.355 319 W C 0.261 176.113 176.519 -1.111 0.000 1.095 319 W CA -0.106 56.788 57.345 -0.752 0.000 1.738 319 W CB -0.044 29.147 29.460 -0.447 0.000 1.091 319 W HN -0.110 nan 8.180 nan 0.000 0.574 320 S N 0.423 115.885 115.700 -0.395 0.000 2.543 320 S HA 0.202 4.125 4.470 -0.911 0.000 0.273 320 S C -0.006 174.641 174.600 0.079 0.000 1.152 320 S CA -0.356 57.775 58.200 -0.116 0.000 0.910 320 S CB 1.341 64.526 63.200 -0.024 0.000 1.105 320 S HN -0.164 nan 8.310 nan 0.000 0.465 321 D N 2.387 122.930 120.400 0.238 0.000 2.264 321 D HA -0.038 4.056 4.640 -0.911 0.000 0.208 321 D C 1.604 177.989 176.300 0.142 0.000 0.966 321 D CA 1.004 55.155 54.000 0.252 0.000 0.864 321 D CB 0.101 41.116 40.800 0.360 0.000 0.933 321 D HN 0.816 nan 8.370 nan 0.000 0.499 322 E N -1.087 119.050 120.200 -0.105 0.000 2.160 322 E HA -0.143 3.661 4.350 -0.911 0.000 0.195 322 E C 0.021 176.242 176.600 -0.631 0.000 0.991 322 E CA 0.849 56.950 56.400 -0.498 0.000 0.810 322 E CB 0.278 29.426 29.700 -0.921 0.000 0.742 322 E HN 0.259 nan 8.360 nan 0.000 0.466 326 I N 1.022 121.625 120.570 0.055 0.000 2.752 326 I HA 0.746 4.370 4.170 -0.911 0.000 0.295 326 I C -0.442 175.681 176.117 0.010 0.000 1.219 326 I CA -0.077 61.230 61.300 0.012 0.000 1.030 326 I CB 2.462 40.451 38.000 -0.019 0.000 1.259 326 I HN 1.088 nan 8.210 nan 0.000 0.423 327 T N 1.921 116.455 114.554 -0.034 0.000 2.908 327 T HA 0.765 4.569 4.350 -0.911 0.000 0.290 327 T C -1.024 173.637 174.700 -0.065 0.000 1.034 327 T CA -0.654 61.405 62.100 -0.068 0.000 1.010 327 T CB 1.849 70.609 68.868 -0.180 0.000 1.068 327 T HN 0.711 nan 8.240 nan 0.000 0.481 328 D N -0.642 119.727 120.400 -0.052 0.000 2.661 328 D HA 0.439 4.532 4.640 -0.911 0.000 0.228 328 D C -0.572 175.689 176.300 -0.066 0.000 1.183 328 D CA -0.801 53.167 54.000 -0.052 0.000 0.844 328 D CB 1.612 42.419 40.800 0.012 0.000 1.555 328 D HN 0.521 nan 8.370 nan 0.000 0.453 329 D N 0.971 121.325 120.400 -0.076 0.000 2.538 329 D HA 0.008 4.101 4.640 -0.911 0.000 0.231 329 D C 0.705 177.018 176.300 0.021 0.000 1.229 329 D CA -0.165 53.827 54.000 -0.014 0.000 0.828 329 D CB 0.413 41.232 40.800 0.033 0.000 1.035 329 D HN 0.576 nan 8.370 nan 0.000 0.495 330 Q N 0.742 120.523 119.800 -0.031 0.000 2.061 330 Q HA -0.007 3.787 4.340 -0.911 0.000 0.195 330 Q C 1.237 177.336 176.000 0.165 0.000 0.967 330 Q CA 1.030 56.829 55.803 -0.007 0.000 0.829 330 Q CB 0.360 28.981 28.738 -0.195 0.000 0.900 330 Q HN 0.212 nan 8.270 nan 0.000 0.450 331 E N -1.596 118.693 120.200 0.148 0.000 2.434 331 E HA 0.177 3.981 4.350 -0.911 0.000 0.207 331 E C 0.003 176.577 176.600 -0.044 0.000 0.929 331 E CA 0.365 56.837 56.400 0.121 0.000 1.001 331 E CB 1.268 31.141 29.700 0.287 0.000 1.016 331 E HN 0.539 nan 8.360 nan 0.000 0.502 332 G N 1.652 110.477 108.800 0.041 0.000 2.207 332 G HA2 -0.202 3.212 3.960 -0.911 0.000 0.216 332 G HA3 -0.202 3.212 3.960 -0.911 0.000 0.216 332 G C -0.735 174.206 174.900 0.069 0.000 1.053 332 G CA -0.291 44.874 45.100 0.108 0.000 0.764 332 G HN 0.064 nan 8.290 nan 0.000 0.495 333 W N -0.575 120.806 121.300 0.135 0.000 2.512 333 W HA 0.757 4.873 4.660 -0.906 0.000 0.335 333 W C 0.274 176.852 176.519 0.098 0.000 1.088 333 W CA -1.177 56.233 57.345 0.110 0.000 1.236 333 W CB 1.331 30.814 29.460 0.039 0.000 1.307 333 W HN 0.128 nan 8.180 nan 0.000 0.567 334 L N 3.730 125.186 121.223 0.388 0.000 2.319 334 L HA 0.490 4.284 4.340 -0.911 0.000 0.281 334 L C -0.641 176.331 176.870 0.171 0.000 1.005 334 L CA -0.326 54.635 54.840 0.201 0.000 0.828 334 L CB 0.762 42.920 42.059 0.166 0.000 1.227 334 L HN 0.604 nan 8.230 nan 0.000 0.415 335 E N 5.253 125.517 120.200 0.106 0.000 2.221 335 E HA 0.563 4.366 4.350 -0.911 0.000 0.268 335 E C -1.027 175.562 176.600 -0.019 0.000 0.933 335 E CA -0.831 55.579 56.400 0.017 0.000 0.809 335 E CB 3.134 32.855 29.700 0.036 0.000 1.190 335 E HN 0.545 nan 8.360 nan 0.000 0.406 336 I N 2.482 122.949 120.570 -0.172 0.000 2.466 336 I HA 0.306 3.929 4.170 -0.911 0.000 0.289 336 I C -1.231 174.780 176.117 -0.176 0.000 1.026 336 I CA -0.702 60.505 61.300 -0.157 0.000 1.078 336 I CB 0.867 38.564 38.000 -0.504 0.000 1.249 336 I HN 0.427 nan 8.210 nan 0.000 0.429 337 Y N 4.576 124.870 120.300 -0.010 0.000 2.528 337 Y HA 0.594 4.592 4.550 -0.920 0.000 0.335 337 Y C 0.123 176.068 175.900 0.076 0.000 1.093 337 Y CA -0.845 57.246 58.100 -0.015 0.000 1.134 337 Y CB 1.464 39.847 38.460 -0.128 0.000 1.253 337 Y HN 0.416 nan 8.280 nan 0.000 0.478 338 R N 1.951 122.478 120.500 0.045 0.000 2.514 338 R HA 0.254 4.047 4.340 -0.911 0.000 0.301 338 R C -1.585 174.626 176.300 -0.148 0.000 0.962 338 R CA -0.605 55.398 56.100 -0.162 0.000 0.882 338 R CB 0.974 31.049 30.300 -0.375 0.000 1.143 338 R HN 0.925 nan 8.270 nan 0.000 0.452 339 W N 6.420 127.542 121.300 -0.296 0.000 2.278 339 W HA 0.320 4.949 4.660 -0.052 0.000 0.317 339 W C -1.217 175.194 176.519 -0.180 0.000 1.030 339 W CA -0.921 56.320 57.345 -0.173 0.000 1.334 339 W CB 1.159 30.598 29.460 -0.036 0.000 1.215 339 W HN 0.351 nan 8.180 nan 0.000 0.405 340 K N 5.522 125.739 120.400 -0.304 0.000 2.507 340 K HA 0.195 3.968 4.320 -0.911 0.000 0.251 340 K C -0.203 176.197 176.600 -0.332 0.000 0.943 340 K CA -0.246 55.876 56.287 -0.275 0.000 0.794 340 K CB 0.928 33.417 32.500 -0.018 0.000 1.188 340 K HN 0.488 nan 8.250 nan 0.000 0.428 341 D N 4.054 124.240 120.400 -0.357 0.000 2.751 341 D HA -0.210 3.884 4.640 -0.911 0.000 0.233 341 D C -0.849 175.184 176.300 -0.445 0.000 1.149 341 D CA 1.645 55.488 54.000 -0.262 0.000 0.682 341 D CB -0.864 39.913 40.800 -0.038 0.000 1.068 341 D HN 0.899 nan 8.370 nan 0.000 0.429 342 E N -2.203 117.362 120.200 -1.057 0.000 2.476 342 E HA -0.260 3.543 4.350 -0.911 0.000 0.251 342 E C -0.255 175.620 176.600 -1.207 0.000 1.130 342 E CA 0.743 56.245 56.400 -1.497 0.000 0.736 342 E CB -1.345 27.950 29.700 -0.675 0.000 1.298 342 E HN 0.482 nan 8.360 nan 0.000 0.400 343 F N -0.497 119.021 119.950 -0.720 0.000 2.588 343 F HA 0.513 4.481 4.527 -0.931 0.000 0.310 343 F C -0.163 175.645 175.800 0.013 0.000 1.082 343 F CA -1.150 56.747 58.000 -0.172 0.000 0.929 343 F CB 1.363 40.299 39.000 -0.106 0.000 1.254 343 F HN -0.099 nan 8.300 nan 0.000 0.455 344 L N 4.147 125.533 121.223 0.272 0.000 2.317 344 L HA 0.509 4.303 4.340 -0.911 0.000 0.281 344 L C -0.690 176.296 176.870 0.193 0.000 1.024 344 L CA -0.289 54.657 54.840 0.178 0.000 0.810 344 L CB 0.888 42.842 42.059 -0.175 0.000 1.240 344 L HN 0.618 nan 8.230 nan 0.000 0.427 345 H N 3.501 122.707 119.070 0.227 0.000 2.865 345 H HA 0.415 4.413 4.556 -0.929 0.000 0.362 345 H C -0.932 174.465 175.328 0.116 0.000 1.114 345 H CA -1.075 55.074 56.048 0.169 0.000 1.208 345 H CB 1.178 30.979 29.762 0.064 0.000 1.727 345 H HN 0.593 nan 8.280 nan 0.000 0.534 346 R N 1.913 122.399 120.500 -0.022 0.000 2.590 346 R HA 0.175 3.968 4.340 -0.911 0.000 0.274 346 R C 0.427 176.651 176.300 -0.126 0.000 1.061 346 R CA 0.525 56.278 56.100 -0.578 0.000 1.081 346 R CB 0.771 30.647 30.300 -0.706 0.000 0.984 346 R HN 0.626 nan 8.270 nan 0.000 0.448 347 V N -0.195 119.651 119.914 -0.114 0.000 3.497 347 V HA 0.540 4.113 4.120 -0.911 0.000 0.272 347 V C 0.068 176.195 176.094 0.054 0.000 1.474 347 V CA 0.551 62.908 62.300 0.095 0.000 1.025 347 V CB 0.218 32.223 31.823 0.303 0.000 0.820 347 V HN 0.749 nan 8.190 nan 0.000 0.437 348 A N 1.056 123.843 122.820 -0.055 0.000 2.586 348 A HA 0.937 4.710 4.320 -0.911 0.000 0.291 348 A C -0.796 176.748 177.584 -0.068 0.000 1.062 348 A CA -0.391 51.643 52.037 -0.005 0.000 0.666 348 A CB 1.568 20.647 19.000 0.132 0.000 1.281 348 A HN 0.918 nan 8.150 nan 0.000 0.421 349 R N -0.820 119.693 120.500 0.021 0.000 2.753 349 R HA 0.749 4.542 4.340 -0.911 0.000 0.272 349 R C -2.262 174.189 176.300 0.252 0.000 1.034 349 R CA -0.664 55.495 56.100 0.098 0.000 0.869 349 R CB 1.211 31.515 30.300 0.006 0.000 1.264 349 R HN 1.721 nan 8.270 nan 0.000 0.481 350 V N 0.963 121.084 119.914 0.344 0.000 2.932 350 V HA 0.617 4.191 4.120 -0.911 0.000 0.307 350 V C -1.233 174.910 176.094 0.081 0.000 1.147 350 V CA -0.858 61.575 62.300 0.221 0.000 0.951 350 V CB 2.290 34.147 31.823 0.057 0.000 1.031 350 V HN 0.825 nan 8.190 nan 0.000 0.426 351 R N 5.645 125.927 120.500 -0.364 0.000 2.346 351 R HA 0.656 4.449 4.340 -0.911 0.000 0.311 351 R C -1.148 174.803 176.300 -0.583 0.000 0.983 351 R CA -0.655 54.946 56.100 -0.832 0.000 0.880 351 R CB 1.319 30.654 30.300 -1.608 0.000 1.100 351 R HN 0.769 nan 8.270 nan 0.000 0.453 352 I N 7.168 127.347 120.570 -0.651 0.000 2.405 352 I HA 0.260 3.883 4.170 -0.911 0.000 0.280 352 I C -1.718 174.056 176.117 -0.572 0.000 1.027 352 I CA -2.400 58.403 61.300 -0.827 0.000 1.161 352 I CB 1.955 38.887 38.000 -1.780 0.000 1.300 352 I HN 0.466 nan 8.210 nan 0.000 0.463 353 P HA -0.120 nan 4.420 nan 0.000 0.245 353 P C 0.045 177.268 177.300 -0.130 0.000 1.203 353 P CA 1.107 64.080 63.100 -0.212 0.000 0.754 353 P CB -0.079 31.522 31.700 -0.166 0.000 0.896 354 E N -0.039 120.067 120.200 -0.156 0.000 2.283 354 E HA 0.292 4.096 4.350 -0.911 0.000 0.267 354 E C -2.340 174.312 176.600 0.087 0.000 1.045 354 E CA -2.679 53.712 56.400 -0.016 0.000 0.884 354 E CB -0.257 29.454 29.700 0.019 0.000 1.106 354 E HN 0.023 nan 8.360 nan 0.000 0.408 355 P HA 0.027 nan 4.420 nan 0.000 0.263 355 P C 0.606 178.023 177.300 0.195 0.000 1.195 355 P CA 0.839 64.022 63.100 0.140 0.000 0.762 355 P CB 0.184 31.952 31.700 0.113 0.000 0.799 356 G N 2.810 111.746 108.800 0.226 0.000 2.166 356 G HA2 -0.317 3.096 3.960 -0.911 0.000 0.260 356 G HA3 -0.317 3.096 3.960 -0.911 0.000 0.260 356 G C 0.096 175.135 174.900 0.232 0.000 0.986 356 G CA -0.333 44.937 45.100 0.284 0.000 0.683 356 G HN 0.544 nan 8.290 nan 0.000 0.527 357 F N 1.636 121.610 119.950 0.040 0.000 2.538 357 F HA 0.479 4.459 4.527 -0.911 0.000 0.371 357 F C 0.976 176.744 175.800 -0.053 0.000 1.087 357 F CA 1.537 59.493 58.000 -0.074 0.000 1.250 357 F CB 0.597 39.422 39.000 -0.292 0.000 1.110 357 F HN 1.193 nan 8.300 nan 0.000 0.570 361 A N 1.610 124.307 122.820 -0.205 0.000 2.337 361 A HA 0.792 4.565 4.320 -0.911 0.000 0.329 361 A C -0.005 177.466 177.584 -0.189 0.000 1.146 361 A CA -0.859 51.050 52.037 -0.213 0.000 0.800 361 A CB 0.565 19.427 19.000 -0.231 0.000 1.220 361 A HN 0.721 nan 8.150 nan 0.000 0.472 362 I N -2.164 118.310 120.570 -0.160 0.000 2.545 362 I HA 0.667 4.291 4.170 -0.911 0.000 0.292 362 I C -1.422 174.860 176.117 0.275 0.000 1.040 362 I CA -0.955 60.374 61.300 0.048 0.000 1.068 362 I CB 1.637 39.588 38.000 -0.082 0.000 1.251 362 I HN 0.661 nan 8.210 nan 0.000 0.424 363 W N 4.782 126.317 121.300 0.392 0.000 2.322 363 W HA 0.465 4.581 4.660 -0.907 0.000 0.307 363 W C -0.695 176.191 176.519 0.611 0.000 1.220 363 W CA -0.177 57.443 57.345 0.457 0.000 1.210 363 W CB 0.535 30.129 29.460 0.223 0.000 1.223 363 W HN 0.445 nan 8.180 nan 0.000 0.511 364 Y N 4.534 125.224 120.300 0.650 0.000 2.391 364 Y HA 0.391 4.395 4.550 -0.911 0.000 0.341 364 Y C 0.063 176.245 175.900 0.470 0.000 0.965 364 Y CA -0.653 57.602 58.100 0.258 0.000 1.067 364 Y CB 0.798 39.354 38.460 0.159 0.000 1.199 364 Y HN 0.602 nan 8.280 nan 0.000 0.450 365 D N 0.000 120.503 120.400 0.172 0.000 6.856 365 D HA 0.000 4.094 4.640 -0.911 0.000 0.175 365 D CA 0.000 54.171 54.000 0.285 0.000 0.868 365 D CB 0.000 41.179 40.800 0.631 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683