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_H 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 0.000 177.022 177.300 -0.463 0.000 1.155 1 P CA 0.000 62.957 63.100 -0.238 0.000 0.800 1 P CB 0.000 31.586 31.700 -0.190 0.000 0.726 2 L N 1.611 122.574 121.223 -0.432 0.000 2.325 2 L HA 0.593 4.932 4.340 -0.002 0.000 0.279 2 L C 0.024 176.503 176.870 -0.650 0.000 1.054 2 L CA -0.714 53.844 54.840 -0.470 0.000 0.804 2 L CB 0.693 42.626 42.059 -0.210 0.000 1.200 2 L HN 0.374 nan 8.230 nan 0.000 0.436 3 H N 0.442 119.407 119.070 -0.174 0.000 2.865 3 H HA 0.563 5.118 4.556 -0.002 0.000 0.372 3 H C -1.194 173.995 175.328 -0.231 0.000 1.173 3 H CA -0.787 55.308 56.048 0.079 0.000 1.147 3 H CB 2.115 32.105 29.762 0.380 0.000 1.805 3 H HN 0.543 nan 8.280 nan 0.000 0.553 4 H N 0.140 119.497 119.070 0.478 0.000 2.717 4 H HA 0.497 5.052 4.556 -0.002 0.000 0.366 4 H C -0.656 174.834 175.328 0.269 0.000 1.132 4 H CA -0.516 55.716 56.048 0.307 0.000 1.180 4 H CB 1.613 31.516 29.762 0.234 0.000 1.678 4 H HN 0.219 nan 8.280 nan 0.000 0.537 8 G N 1.042 109.842 108.800 -0.001 0.000 2.971 8 G HA2 0.913 4.872 3.960 -0.002 0.000 0.235 8 G HA3 0.913 4.872 3.960 -0.002 0.000 0.235 8 G C -0.900 174.053 174.900 0.088 0.000 1.351 8 G CA -0.047 45.096 45.100 0.071 0.000 1.039 8 G HN 0.792 nan 8.290 nan 0.000 0.563 9 T N -3.982 110.656 114.554 0.140 0.000 2.864 9 T HA 0.339 4.688 4.350 -0.002 0.000 0.299 9 T C 0.028 174.861 174.700 0.220 0.000 1.166 9 T CA -0.659 61.545 62.100 0.174 0.000 1.007 9 T CB 1.962 70.986 68.868 0.260 0.000 1.219 9 T HN 0.710 nan 8.240 nan 0.000 0.506 10 W N 1.266 122.583 121.300 0.028 0.000 3.003 10 W HA 0.271 4.929 4.660 -0.002 0.000 0.257 10 W C -0.646 175.872 176.519 -0.001 0.000 1.308 10 W CA 0.113 57.458 57.345 -0.001 0.000 1.529 10 W CB 0.243 29.674 29.460 -0.049 0.000 1.115 10 W HN 0.669 nan 8.180 nan 0.000 0.659 11 T N 0.608 115.207 114.554 0.074 0.000 2.883 11 T HA 0.353 4.701 4.350 -0.002 0.000 0.301 11 T C -2.674 172.040 174.700 0.024 0.000 1.158 11 T CA -1.065 61.029 62.100 -0.010 0.000 1.007 11 T CB 2.337 71.264 68.868 0.099 0.000 1.186 11 T HN -0.413 nan 8.240 nan 0.000 0.499 12 P HA 0.320 nan 4.420 nan 0.000 0.274 12 P C -2.529 174.795 177.300 0.041 0.000 1.237 12 P CA -1.334 61.769 63.100 0.005 0.000 0.793 12 P CB -0.109 31.579 31.700 -0.020 0.000 0.977 13 P HA 0.118 nan 4.420 nan 0.000 0.279 13 P C 0.043 177.360 177.300 0.027 0.000 1.239 13 P CA 0.015 63.128 63.100 0.022 0.000 0.789 13 P CB 0.570 32.280 31.700 0.016 0.000 0.933 14 G N 1.509 110.307 108.800 -0.004 0.000 2.441 14 G HA2 0.484 4.442 3.960 -0.002 0.000 0.243 14 G HA3 0.484 4.442 3.960 -0.002 0.000 0.243 14 G C -0.626 174.234 174.900 -0.066 0.000 1.281 14 G CA 0.006 45.097 45.100 -0.015 0.000 0.854 14 G HN 0.773 nan 8.290 nan 0.000 0.560 15 A N 1.317 124.073 122.820 -0.106 0.000 2.599 15 A HA 0.606 4.925 4.320 -0.002 0.000 0.294 15 A C -1.036 176.336 177.584 -0.353 0.000 1.055 15 A CA -0.651 51.203 52.037 -0.305 0.000 0.683 15 A CB 0.876 19.581 19.000 -0.491 0.000 1.278 15 A HN 0.701 nan 8.150 nan 0.000 0.412 16 I N 1.506 121.800 120.570 -0.460 0.000 2.362 16 I HA 0.456 4.625 4.170 -0.002 0.000 0.289 16 I C -1.199 174.691 176.117 -0.379 0.000 0.994 16 I CA -0.300 60.802 61.300 -0.331 0.000 1.158 16 I CB 1.251 39.020 38.000 -0.385 0.000 1.315 16 I HN 0.531 nan 8.210 nan 0.000 0.451 17 F N 3.459 123.399 119.950 -0.016 0.000 2.404 17 F HA 0.410 4.936 4.527 -0.002 0.000 0.339 17 F C 0.639 176.437 175.800 -0.004 0.000 1.105 17 F CA -0.503 57.499 58.000 0.003 0.000 1.087 17 F CB 1.620 40.661 39.000 0.069 0.000 1.143 17 F HN 0.243 nan 8.300 nan 0.000 0.491 18 T N 3.357 117.996 114.554 0.142 0.000 2.772 18 T HA 0.522 4.871 4.350 -0.002 0.000 0.288 18 T C -0.459 174.317 174.700 0.126 0.000 0.994 18 T CA -0.526 61.638 62.100 0.106 0.000 0.951 18 T CB 1.010 69.907 68.868 0.050 0.000 0.933 18 T HN 0.238 nan 8.240 nan 0.000 0.447 19 V N 3.903 123.887 119.914 0.116 0.000 2.547 19 V HA 0.466 4.585 4.120 -0.002 0.000 0.299 19 V C 0.054 176.185 176.094 0.062 0.000 1.040 19 V CA -0.843 61.503 62.300 0.076 0.000 0.913 19 V CB 1.843 33.693 31.823 0.045 0.000 0.992 19 V HN 0.796 nan 8.190 nan 0.000 0.449 20 Q N 3.080 122.896 119.800 0.026 0.000 2.293 20 Q HA 0.535 4.874 4.340 -0.002 0.000 0.261 20 Q C -1.766 174.243 176.000 0.015 0.000 0.960 20 Q CA -0.578 55.169 55.803 -0.095 0.000 0.882 20 Q CB 1.641 30.324 28.738 -0.092 0.000 1.275 20 Q HN 0.643 nan 8.270 nan 0.000 0.445 21 F N 4.050 123.906 119.950 -0.156 0.000 2.477 21 F HA 0.357 4.883 4.527 -0.002 0.000 0.335 21 F C -1.221 174.529 175.800 -0.083 0.000 1.130 21 F CA -1.303 56.649 58.000 -0.080 0.000 0.948 21 F CB 1.530 40.516 39.000 -0.023 0.000 1.154 21 F HN 0.498 nan 8.300 nan 0.000 0.439 22 D N 5.084 125.128 120.400 -0.593 0.000 2.359 22 D HA 0.120 4.759 4.640 -0.002 0.000 0.230 22 D C 0.355 176.070 176.300 -0.974 0.000 1.118 22 D CA -0.161 53.477 54.000 -0.603 0.000 0.844 22 D CB 1.048 41.680 40.800 -0.281 0.000 1.059 22 D HN 0.698 nan 8.370 nan 0.000 0.493 23 D N 2.159 121.990 120.400 -0.948 0.000 2.363 23 D HA -0.074 4.565 4.640 -0.002 0.000 0.226 23 D C 0.935 177.109 176.300 -0.211 0.000 1.020 23 D CA 0.585 54.118 54.000 -0.778 0.000 0.892 23 D CB 0.263 40.810 40.800 -0.422 0.000 0.900 23 D HN 0.478 nan 8.370 nan 0.000 0.531 24 E N -0.225 119.866 120.200 -0.182 0.000 2.256 24 E HA 0.139 4.487 4.350 -0.002 0.000 0.198 24 E C 1.554 178.136 176.600 -0.029 0.000 0.908 24 E CA 0.102 56.474 56.400 -0.048 0.000 0.915 24 E CB 0.385 30.055 29.700 -0.049 0.000 0.890 24 E HN 0.069 nan 8.360 nan 0.000 0.484 25 K N 0.392 120.749 120.400 -0.070 0.000 2.361 25 K HA 0.175 4.494 4.320 -0.002 0.000 0.196 25 K C -0.073 176.530 176.600 0.005 0.000 1.039 25 K CA 0.143 56.413 56.287 -0.027 0.000 1.001 25 K CB 0.524 33.000 32.500 -0.039 0.000 0.795 25 K HN 0.048 nan 8.250 nan 0.000 0.495 26 L N 2.418 123.629 121.223 -0.021 0.000 3.550 26 L HA -0.209 4.130 4.340 -0.002 0.000 0.523 26 L C -0.321 176.643 176.870 0.156 0.000 1.312 26 L CA 0.385 55.299 54.840 0.124 0.000 0.864 26 L CB -2.225 39.948 42.059 0.190 0.000 1.592 26 L HN 0.349 nan 8.230 nan 0.000 0.859 27 T N -3.456 111.172 114.554 0.122 0.000 2.901 27 T HA 0.762 5.111 4.350 -0.002 0.000 0.293 27 T C -0.408 174.405 174.700 0.189 0.000 1.084 27 T CA -0.754 61.421 62.100 0.125 0.000 1.008 27 T CB 2.678 71.574 68.868 0.047 0.000 1.170 27 T HN 0.153 nan 8.240 nan 0.000 0.509 28 C N 1.164 120.544 119.300 0.134 0.000 2.547 28 C HA 1.025 5.484 4.460 -0.002 0.000 0.313 28 C C 0.044 175.071 174.990 0.061 0.000 1.191 28 C CA -0.366 58.723 59.018 0.118 0.000 1.474 28 C CB 0.588 28.390 27.740 0.103 0.000 2.081 28 C HN 1.373 nan 8.230 nan 0.000 0.476 29 K N 2.216 122.640 120.400 0.041 0.000 2.501 29 K HA 0.755 5.074 4.320 -0.002 0.000 0.252 29 K C -1.194 175.416 176.600 0.016 0.000 0.934 29 K CA -0.553 55.745 56.287 0.018 0.000 0.797 29 K CB 1.337 33.845 32.500 0.013 0.000 1.270 29 K HN 0.778 nan 8.250 nan 0.000 0.431 30 L N 3.463 124.683 121.223 -0.005 0.000 2.360 30 L HA 0.531 4.870 4.340 -0.002 0.000 0.276 30 L C 0.850 177.736 176.870 0.026 0.000 1.121 30 L CA -0.106 54.738 54.840 0.007 0.000 0.845 30 L CB 0.392 42.432 42.059 -0.032 0.000 1.143 30 L HN 0.828 nan 8.230 nan 0.000 0.452 31 I N 0.816 121.416 120.570 0.050 0.000 4.154 31 I HA 0.520 4.689 4.170 -0.002 0.000 0.334 31 I C -0.205 175.929 176.117 0.028 0.000 1.371 31 I CA -0.341 60.984 61.300 0.042 0.000 1.110 31 I CB 0.148 38.188 38.000 0.066 0.000 1.085 31 I HN 0.557 nan 8.210 nan 0.000 0.398 32 K N 1.868 122.288 120.400 0.032 0.000 2.592 32 K HA 0.392 4.710 4.320 -0.002 0.000 0.259 32 K C -1.539 175.034 176.600 -0.045 0.000 0.937 32 K CA -0.435 55.846 56.287 -0.010 0.000 0.874 32 K CB 1.488 33.970 32.500 -0.030 0.000 1.339 32 K HN 0.235 nan 8.250 nan 0.000 0.425 33 R N 3.017 123.445 120.500 -0.120 0.000 2.312 33 R HA 0.435 4.774 4.340 -0.002 0.000 0.310 33 R C -1.029 175.092 176.300 -0.298 0.000 1.064 33 R CA -0.338 55.564 56.100 -0.330 0.000 0.983 33 R CB 1.017 31.164 30.300 -0.256 0.000 1.139 33 R HN 0.632 nan 8.270 nan 0.000 0.536 34 T N 3.506 117.863 114.554 -0.328 0.000 2.729 34 T HA 0.061 4.410 4.350 -0.002 0.000 0.296 34 T C -0.187 174.366 174.700 -0.246 0.000 0.928 34 T CA -0.197 61.765 62.100 -0.229 0.000 1.045 34 T CB 0.931 69.682 68.868 -0.195 0.000 0.902 34 T HN 0.519 nan 8.240 nan 0.000 0.500 35 E N 3.533 123.636 120.200 -0.161 0.000 2.392 35 E HA 0.372 4.721 4.350 -0.002 0.000 0.264 35 E C -0.116 176.442 176.600 -0.070 0.000 1.024 35 E CA -0.325 56.000 56.400 -0.125 0.000 0.903 35 E CB 0.449 30.103 29.700 -0.077 0.000 0.963 35 E HN 0.665 nan 8.360 nan 0.000 0.432 36 I N 0.149 120.678 120.570 -0.069 0.000 3.174 36 I HA 0.519 4.688 4.170 -0.002 0.000 0.313 36 I C -2.564 173.519 176.117 -0.056 0.000 1.155 36 I CA -3.191 58.096 61.300 -0.021 0.000 0.977 36 I CB 1.835 39.843 38.000 0.014 0.000 1.248 36 I HN 0.295 nan 8.210 nan 0.000 0.453 37 P HA -0.065 nan 4.420 nan 0.000 0.252 37 P C 0.804 178.075 177.300 -0.047 0.000 1.136 37 P CA 1.178 64.232 63.100 -0.076 0.000 0.778 37 P CB 0.490 32.120 31.700 -0.117 0.000 0.722 38 Q N 4.112 123.892 119.800 -0.032 0.000 2.197 38 Q HA -0.259 4.080 4.340 -0.002 0.000 0.211 38 Q C 1.261 177.244 176.000 -0.028 0.000 0.993 38 Q CA 2.289 58.077 55.803 -0.026 0.000 0.883 38 Q CB -1.189 27.538 28.738 -0.018 0.000 0.916 38 Q HN 0.717 nan 8.270 nan 0.000 0.418 39 D N -1.577 118.803 120.400 -0.033 0.000 2.427 39 D HA 0.104 4.743 4.640 -0.002 0.000 0.224 39 D C -0.201 176.068 176.300 -0.051 0.000 1.157 39 D CA 0.154 54.130 54.000 -0.041 0.000 0.828 39 D CB 0.166 40.943 40.800 -0.039 0.000 0.974 39 D HN 0.714 nan 8.370 nan 0.000 0.498 40 E N 1.740 121.913 120.200 -0.044 0.000 3.388 40 E HA 0.178 4.527 4.350 -0.002 0.000 0.214 40 E C -2.425 174.163 176.600 -0.020 0.000 1.040 40 E CA -1.645 54.732 56.400 -0.039 0.000 1.327 40 E CB 1.070 30.751 29.700 -0.032 0.000 1.243 40 E HN 0.283 nan 8.360 nan 0.000 0.444 41 P HA 0.012 nan 4.420 nan 0.000 0.268 41 P C -0.120 177.186 177.300 0.010 0.000 1.205 41 P CA 0.324 63.420 63.100 -0.007 0.000 0.771 41 P CB 0.996 32.691 31.700 -0.010 0.000 0.858 42 I N 2.704 123.293 120.570 0.032 0.000 2.291 42 I HA 0.028 4.197 4.170 -0.002 0.000 0.290 42 I C 1.640 177.825 176.117 0.114 0.000 1.050 42 I CA -0.106 61.232 61.300 0.063 0.000 1.245 42 I CB 0.618 38.630 38.000 0.020 0.000 1.405 42 I HN 0.342 nan 8.210 nan 0.000 0.478 43 S N 5.756 121.567 115.700 0.184 0.000 2.562 43 S HA 0.049 4.518 4.470 -0.002 0.000 0.221 43 S C 0.153 175.014 174.600 0.435 0.000 0.975 43 S CA -0.169 58.222 58.200 0.319 0.000 0.918 43 S CB 0.309 63.748 63.200 0.399 0.000 0.772 43 S HN 0.781 nan 8.310 nan 0.000 0.531 47 F N 2.728 122.767 119.950 0.150 0.000 2.378 47 F HA 0.449 4.975 4.527 -0.002 0.000 0.325 47 F C 1.287 177.188 175.800 0.167 0.000 1.097 47 F CA -0.473 57.589 58.000 0.104 0.000 1.079 47 F CB 0.983 40.080 39.000 0.163 0.000 1.240 47 F HN 0.694 nan 8.300 nan 0.000 0.519 48 D N 0.055 120.654 120.400 0.331 0.000 2.440 48 D HA -0.041 4.598 4.640 -0.002 0.000 0.269 48 D C 1.211 177.719 176.300 0.346 0.000 1.249 48 D CA -0.102 54.141 54.000 0.403 0.000 1.055 48 D CB -0.231 40.776 40.800 0.345 0.000 1.104 48 D HN 0.694 nan 8.370 nan 0.000 0.561 49 H N -1.318 117.852 119.070 0.167 0.000 2.521 49 H HA 0.035 4.590 4.556 -0.002 0.000 0.286 49 H C 0.091 175.449 175.328 0.051 0.000 1.034 49 H CA 1.047 57.163 56.048 0.113 0.000 1.278 49 H CB -0.102 29.695 29.762 0.058 0.000 1.386 49 H HN 0.577 nan 8.280 nan 0.000 0.567 50 E N 0.359 120.344 120.200 -0.358 0.000 2.660 50 E HA 0.217 4.566 4.350 -0.002 0.000 0.216 50 E C -0.106 176.363 176.600 -0.218 0.000 0.986 50 E CA -0.432 55.773 56.400 -0.325 0.000 1.037 50 E CB 0.786 30.204 29.700 -0.471 0.000 1.041 50 E HN 0.191 nan 8.360 nan 0.000 0.480 51 R N 0.644 121.064 120.500 -0.133 0.000 3.516 51 R HA -0.227 4.112 4.340 -0.002 0.000 0.271 51 R C 0.637 176.900 176.300 -0.061 0.000 1.098 51 R CA 0.655 56.610 56.100 -0.242 0.000 0.732 51 R CB -1.144 28.767 30.300 -0.648 0.000 1.152 51 R HN 0.104 nan 8.270 nan 0.000 0.455 52 K N -0.279 120.120 120.400 -0.001 0.000 2.354 52 K HA 0.143 4.462 4.320 -0.002 0.000 0.194 52 K C 0.323 176.982 176.600 0.099 0.000 1.038 52 K CA 0.275 56.590 56.287 0.047 0.000 1.052 52 K CB 0.373 32.860 32.500 -0.021 0.000 0.861 52 K HN 0.220 nan 8.250 nan 0.000 0.535 53 N N 0.525 119.279 118.700 0.090 0.000 2.284 53 N HA 0.396 5.135 4.740 -0.002 0.000 0.289 53 N C -1.195 174.261 175.510 -0.090 0.000 1.179 53 N CA -0.515 52.520 53.050 -0.025 0.000 0.774 53 N CB 2.505 40.872 38.487 -0.201 0.000 1.548 53 N HN -0.123 nan 8.380 nan 0.000 0.473 54 I N 1.990 122.480 120.570 -0.134 0.000 2.436 54 I HA 0.343 4.512 4.170 -0.002 0.000 0.289 54 I C -1.060 174.978 176.117 -0.131 0.000 1.010 54 I CA -0.640 60.536 61.300 -0.206 0.000 1.098 54 I CB 1.179 39.078 38.000 -0.169 0.000 1.266 54 I HN 0.379 nan 8.210 nan 0.000 0.434 55 Y N 3.801 124.195 120.300 0.156 0.000 2.387 55 Y HA 0.733 5.281 4.550 -0.002 0.000 0.336 55 Y C 0.690 176.698 175.900 0.182 0.000 1.067 55 Y CA -0.932 57.281 58.100 0.189 0.000 1.114 55 Y CB 2.144 40.685 38.460 0.136 0.000 1.208 55 Y HN 0.533 nan 8.280 nan 0.000 0.458 56 G N 0.331 109.388 108.800 0.428 0.000 2.620 56 G HA2 0.594 4.553 3.960 -0.002 0.000 0.301 56 G HA3 0.594 4.553 3.960 -0.002 0.000 0.301 56 G C -1.590 173.566 174.900 0.428 0.000 1.347 56 G CA -1.075 44.234 45.100 0.349 0.000 0.971 56 G HN 0.792 nan 8.290 nan 0.000 0.488 57 A N 0.495 123.566 122.820 0.419 0.000 2.415 57 A HA 0.774 5.092 4.320 -0.002 0.000 0.309 57 A C 0.654 178.291 177.584 0.090 0.000 1.356 57 A CA 0.421 52.641 52.037 0.305 0.000 0.998 57 A CB -0.134 19.125 19.000 0.431 0.000 1.145 57 A HN 1.715 nan 8.150 nan 0.000 0.545 61 K N -0.235 120.013 120.400 -0.253 0.000 2.444 61 K HA 0.453 4.772 4.320 -0.002 0.000 0.252 61 K C -0.953 175.481 176.600 -0.277 0.000 0.993 61 K CA -0.386 55.784 56.287 -0.196 0.000 0.847 61 K CB 1.306 33.779 32.500 -0.045 0.000 1.340 61 K HN -0.069 nan 8.250 nan 0.000 0.446 62 W N 1.634 122.971 121.300 0.063 0.000 2.296 62 W HA 0.262 4.920 4.660 -0.002 0.000 0.316 62 W C 0.318 176.839 176.519 0.005 0.000 1.022 62 W CA -0.591 56.753 57.345 -0.003 0.000 1.324 62 W CB 1.436 30.783 29.460 -0.187 0.000 1.227 62 W HN 0.464 nan 8.180 nan 0.000 0.409 63 S N 1.537 117.410 115.700 0.289 0.000 2.654 63 S HA 0.737 5.206 4.470 -0.002 0.000 0.283 63 S C -0.402 174.351 174.600 0.255 0.000 1.180 63 S CA -0.838 57.489 58.200 0.210 0.000 1.021 63 S CB 2.009 65.326 63.200 0.194 0.000 1.018 63 S HN 0.232 nan 8.310 nan 0.000 0.532 64 S N 0.802 116.522 115.700 0.034 0.000 2.532 64 S HA 0.772 5.241 4.470 -0.002 0.000 0.299 64 S C -1.790 172.708 174.600 -0.169 0.000 1.105 64 S CA -0.686 57.603 58.200 0.149 0.000 1.018 64 S CB 0.020 63.341 63.200 0.201 0.000 1.021 64 S HN 0.542 nan 8.310 nan 0.000 0.483 65 F N 1.987 122.003 119.950 0.110 0.000 2.565 65 F HA 0.725 5.251 4.527 -0.002 0.000 0.313 65 F C 0.349 176.168 175.800 0.031 0.000 1.091 65 F CA -0.914 57.134 58.000 0.080 0.000 0.915 65 F CB 1.826 40.856 39.000 0.050 0.000 1.208 65 F HN 0.643 nan 8.300 nan 0.000 0.453 66 A N 1.876 124.820 122.820 0.206 0.000 2.309 66 A HA 0.762 5.081 4.320 -0.002 0.000 0.298 66 A C -1.069 176.597 177.584 0.137 0.000 1.165 66 A CA -0.591 51.525 52.037 0.132 0.000 0.821 66 A CB 0.733 19.786 19.000 0.088 0.000 1.102 66 A HN 0.568 nan 8.150 nan 0.000 0.500 67 V N 2.991 122.981 119.914 0.127 0.000 2.350 67 V HA 0.542 4.660 4.120 -0.002 0.000 0.285 67 V C 1.119 177.264 176.094 0.086 0.000 1.014 67 V CA 0.177 62.542 62.300 0.108 0.000 0.831 67 V CB 0.656 32.593 31.823 0.190 0.000 1.000 67 V HN 1.158 nan 8.190 nan 0.000 0.433 68 K N 3.023 123.445 120.400 0.036 0.000 2.202 68 K HA 0.420 4.739 4.320 -0.002 0.000 0.201 68 K C 0.909 177.523 176.600 0.024 0.000 1.051 68 K CA 1.141 57.447 56.287 0.032 0.000 0.977 68 K CB 0.275 32.783 32.500 0.013 0.000 0.792 68 K HN 0.942 nan 8.250 nan 0.000 0.469 69 S N -2.721 112.940 115.700 -0.065 0.000 2.643 69 S HA 0.465 4.934 4.470 -0.002 0.000 0.270 69 S C -2.651 171.715 174.600 -0.390 0.000 1.166 69 S CA -0.313 57.792 58.200 -0.159 0.000 0.815 69 S CB 1.479 64.618 63.200 -0.103 0.000 1.139 69 S HN -0.078 nan 8.310 nan 0.000 0.472 70 P HA -0.067 nan 4.420 nan 0.000 0.217 70 P C 1.242 178.387 177.300 -0.258 0.000 1.148 70 P CA 2.182 64.965 63.100 -0.529 0.000 0.828 70 P CB -0.203 31.115 31.700 -0.638 0.000 0.783 71 T N -5.453 108.989 114.554 -0.186 0.000 3.069 71 T HA 0.182 4.531 4.350 -0.002 0.000 0.252 71 T C 0.395 175.042 174.700 -0.088 0.000 1.053 71 T CA -0.119 61.916 62.100 -0.108 0.000 0.964 71 T CB -0.256 68.568 68.868 -0.072 0.000 1.005 71 T HN 0.064 nan 8.240 nan 0.000 0.532 72 E N 1.362 121.506 120.200 -0.094 0.000 2.256 72 E HA 0.505 4.854 4.350 -0.002 0.000 0.243 72 E C -1.134 175.447 176.600 -0.030 0.000 0.925 72 E CA -0.309 56.061 56.400 -0.050 0.000 0.748 72 E CB 1.031 30.709 29.700 -0.037 0.000 1.206 72 E HN 0.502 nan 8.360 nan 0.000 0.428 73 I N 2.803 123.365 120.570 -0.014 0.000 2.410 73 I HA 0.304 4.473 4.170 -0.002 0.000 0.286 73 I C -0.701 175.488 176.117 0.121 0.000 1.009 73 I CA -1.056 60.264 61.300 0.034 0.000 1.111 73 I CB 1.691 39.661 38.000 -0.050 0.000 1.262 73 I HN 0.131 nan 8.210 nan 0.000 0.443 74 V N 5.453 125.478 119.914 0.185 0.000 2.384 74 V HA 0.215 4.334 4.120 -0.002 0.000 0.287 74 V C 0.211 176.472 176.094 0.279 0.000 1.020 74 V CA -0.675 61.748 62.300 0.205 0.000 0.850 74 V CB 1.441 33.325 31.823 0.101 0.000 0.987 74 V HN 0.676 nan 8.190 nan 0.000 0.436 75 H N 4.246 123.407 119.070 0.152 0.000 3.107 75 H HA 0.081 4.636 4.556 -0.002 0.000 0.301 75 H C 0.579 175.779 175.328 -0.213 0.000 0.981 75 H CA 0.409 56.321 56.048 -0.227 0.000 1.443 75 H CB 0.755 30.422 29.762 -0.158 0.000 1.479 75 H HN 0.785 nan 8.280 nan 0.000 0.564 76 E N 3.097 123.054 120.200 -0.404 0.000 2.465 76 E HA 0.295 4.643 4.350 -0.002 0.000 0.209 76 E C -0.547 175.786 176.600 -0.445 0.000 0.951 76 E CA 0.090 56.288 56.400 -0.337 0.000 0.997 76 E CB 1.042 30.669 29.700 -0.121 0.000 1.025 76 E HN 0.673 nan 8.360 nan 0.000 0.500 77 A N 0.357 122.820 122.820 -0.596 0.000 2.569 77 A HA 0.538 4.857 4.320 -0.002 0.000 0.292 77 A C -1.322 176.164 177.584 -0.164 0.000 1.032 77 A CA -0.609 51.191 52.037 -0.395 0.000 0.669 77 A CB 1.623 20.519 19.000 -0.173 0.000 1.290 77 A HN -0.063 nan 8.150 nan 0.000 0.422 78 S N 1.481 117.079 115.700 -0.169 0.000 2.737 78 S HA 0.478 4.947 4.470 -0.002 0.000 0.269 78 S C -1.082 173.439 174.600 -0.132 0.000 1.150 78 S CA -0.514 57.677 58.200 -0.014 0.000 1.077 78 S CB 0.394 63.650 63.200 0.094 0.000 1.075 78 S HN 0.634 nan 8.310 nan 0.000 0.476 79 H N 3.261 122.374 119.070 0.071 0.000 2.483 79 H HA 0.431 4.986 4.556 -0.002 0.000 0.338 79 H C -2.354 173.105 175.328 0.220 0.000 1.152 79 H CA -1.728 54.417 56.048 0.163 0.000 1.264 79 H CB 1.289 31.194 29.762 0.239 0.000 1.510 79 H HN 0.323 nan 8.280 nan 0.000 0.530 80 P HA 0.161 nan 4.420 nan 0.000 0.276 80 P C 0.087 177.604 177.300 0.362 0.000 1.261 80 P CA -0.413 62.819 63.100 0.221 0.000 0.800 80 P CB 1.282 33.068 31.700 0.144 0.000 1.066 81 I N 0.331 121.033 120.570 0.218 0.000 2.471 81 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 81 I C 1.420 177.690 176.117 0.255 0.000 1.079 81 I CA 0.190 61.690 61.300 0.332 0.000 1.398 81 I CB 0.319 38.422 38.000 0.170 0.000 1.403 81 I HN 0.376 nan 8.210 nan 0.000 0.530 82 G N 3.162 112.115 108.800 0.255 0.000 2.488 82 G HA2 0.643 4.602 3.960 -0.002 0.000 0.318 82 G HA3 0.643 4.602 3.960 -0.002 0.000 0.318 82 G C 0.284 175.166 174.900 -0.030 0.000 1.188 82 G CA 0.154 45.283 45.100 0.048 0.000 0.944 82 G HN 0.988 nan 8.290 nan 0.000 0.495 83 G N -0.654 108.009 108.800 -0.228 0.000 2.952 83 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.226 83 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.226 83 G C 0.187 174.724 174.900 -0.605 0.000 1.462 83 G CA 0.326 45.056 45.100 -0.618 0.000 1.157 83 G HN 1.162 nan 8.290 nan 0.000 0.544 84 H N 3.531 122.371 119.070 -0.384 0.000 2.764 84 H HA 0.456 5.011 4.556 -0.002 0.000 0.341 84 H C -0.851 174.390 175.328 -0.145 0.000 1.072 84 H CA -0.343 55.612 56.048 -0.155 0.000 1.444 84 H CB 1.512 31.360 29.762 0.142 0.000 1.458 84 H HN 0.148 nan 8.280 nan 0.000 0.572 85 P HA -0.192 nan 4.420 nan 0.000 0.215 85 P C 0.782 178.069 177.300 -0.021 0.000 1.157 85 P CA 1.715 64.749 63.100 -0.111 0.000 0.874 85 P CB 0.216 31.790 31.700 -0.209 0.000 0.790 86 R N -0.688 119.834 120.500 0.037 0.000 2.339 86 R HA 0.148 4.487 4.340 -0.002 0.000 0.199 86 R C 2.085 178.255 176.300 -0.216 0.000 1.018 86 R CA 0.648 56.574 56.100 -0.289 0.000 1.036 86 R CB -0.670 29.104 30.300 -0.877 0.000 0.899 86 R HN 0.152 nan 8.270 nan 0.000 0.473 87 A N 1.977 124.783 122.820 -0.023 0.000 1.948 87 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 87 A C 1.726 179.341 177.584 0.051 0.000 1.177 87 A CA 1.496 53.587 52.037 0.091 0.000 0.636 87 A CB -0.284 18.803 19.000 0.146 0.000 0.815 87 A HN 0.281 nan 8.150 nan 0.000 0.449 88 N N 0.353 119.062 118.700 0.015 0.000 2.422 88 N HA -0.017 4.722 4.740 -0.002 0.000 0.181 88 N C -0.644 174.859 175.510 -0.013 0.000 1.080 88 N CA 0.243 53.295 53.050 0.005 0.000 0.893 88 N CB -0.150 38.342 38.487 0.009 0.000 0.973 88 N HN 0.394 nan 8.380 nan 0.000 0.456 89 D N 0.737 121.118 120.400 -0.032 0.000 2.525 89 D HA -0.014 4.625 4.640 -0.002 0.000 0.235 89 D C 0.998 177.289 176.300 -0.016 0.000 1.137 89 D CA 0.124 54.104 54.000 -0.034 0.000 0.868 89 D CB 0.780 41.545 40.800 -0.058 0.000 1.180 89 D HN 0.110 nan 8.370 nan 0.000 0.465 90 A N 2.663 125.473 122.820 -0.017 0.000 2.168 90 A HA -0.127 4.191 4.320 -0.002 0.000 0.215 90 A C 1.370 178.948 177.584 -0.010 0.000 1.152 90 A CA 0.885 52.913 52.037 -0.016 0.000 0.716 90 A CB -0.169 18.819 19.000 -0.019 0.000 0.794 90 A HN 0.671 nan 8.150 nan 0.000 0.465 91 D N -0.348 120.050 120.400 -0.003 0.000 2.349 91 D HA -0.026 4.612 4.640 -0.002 0.000 0.214 91 D C 0.360 176.680 176.300 0.034 0.000 1.063 91 D CA 0.802 54.806 54.000 0.008 0.000 0.847 91 D CB -0.235 40.570 40.800 0.007 0.000 0.933 91 D HN 0.371 nan 8.370 nan 0.000 0.513 92 T N -0.600 113.986 114.554 0.053 0.000 2.888 92 T HA 0.227 4.576 4.350 -0.002 0.000 0.284 92 T C 0.865 175.612 174.700 0.078 0.000 1.017 92 T CA -0.883 61.295 62.100 0.130 0.000 1.022 92 T CB 1.614 70.626 68.868 0.239 0.000 1.013 92 T HN -0.087 nan 8.240 nan 0.000 0.465 93 N N 0.574 119.304 118.700 0.050 0.000 2.521 93 N HA 0.007 4.746 4.740 -0.002 0.000 0.188 93 N C 0.123 175.667 175.510 0.056 0.000 1.146 93 N CA -0.155 52.871 53.050 -0.040 0.000 0.893 93 N CB -0.774 37.606 38.487 -0.178 0.000 0.975 93 N HN 0.620 nan 8.380 nan 0.000 0.451 94 T N 1.368 116.015 114.554 0.155 0.000 2.933 94 T HA -0.017 4.332 4.350 -0.002 0.000 0.306 94 T C 0.135 174.940 174.700 0.176 0.000 1.045 94 T CA 0.179 62.407 62.100 0.214 0.000 1.143 94 T CB 0.602 69.596 68.868 0.210 0.000 1.003 94 T HN 0.339 nan 8.240 nan 0.000 0.540 95 R N 1.013 121.662 120.500 0.248 0.000 2.604 95 R HA 0.573 4.912 4.340 -0.002 0.000 0.281 95 R C -1.046 175.265 176.300 0.019 0.000 1.020 95 R CA -0.801 55.376 56.100 0.128 0.000 0.899 95 R CB 1.301 31.762 30.300 0.268 0.000 1.205 95 R HN 0.710 nan 8.270 nan 0.000 0.450 96 A N 4.190 126.858 122.820 -0.254 0.000 2.444 96 A HA 0.190 4.509 4.320 -0.002 0.000 0.273 96 A C 0.339 177.844 177.584 -0.132 0.000 1.136 96 A CA -0.083 51.592 52.037 -0.603 0.000 0.799 96 A CB 0.137 18.204 19.000 -1.554 0.000 1.081 96 A HN 0.745 nan 8.150 nan 0.000 0.509 97 I N 1.624 122.276 120.570 0.136 0.000 3.883 97 I HA 0.387 4.556 4.170 -0.002 0.000 0.305 97 I C -0.268 176.007 176.117 0.262 0.000 1.247 97 I CA 0.473 61.834 61.300 0.102 0.000 1.350 97 I CB 0.265 38.082 38.000 -0.306 0.000 1.194 97 I HN 0.632 nan 8.210 nan 0.000 0.441 98 F N 0.427 120.508 119.950 0.219 0.000 2.631 98 F HA 0.686 5.212 4.527 -0.002 0.000 0.308 98 F C -1.930 174.019 175.800 0.249 0.000 1.097 98 F CA -1.104 56.936 58.000 0.068 0.000 0.952 98 F CB 1.567 40.438 39.000 -0.215 0.000 1.307 98 F HN -0.312 nan 8.300 nan 0.000 0.450 99 L N 4.956 125.582 121.223 -0.995 0.000 2.472 99 L HA 0.743 5.082 4.340 -0.002 0.000 0.260 99 L C -2.208 174.229 176.870 -0.722 0.000 0.963 99 L CA -0.780 53.740 54.840 -0.533 0.000 0.829 99 L CB 1.932 44.044 42.059 0.087 0.000 1.348 99 L HN 0.672 nan 8.230 nan 0.000 0.408 100 L N 3.787 124.870 121.223 -0.234 0.000 2.438 100 L HA 0.918 5.257 4.340 -0.002 0.000 0.270 100 L C -1.032 176.015 176.870 0.294 0.000 0.972 100 L CA -0.289 54.601 54.840 0.083 0.000 0.831 100 L CB 1.844 44.029 42.059 0.209 0.000 1.273 100 L HN 0.732 nan 8.230 nan 0.000 0.405 101 A N 4.594 127.639 122.820 0.375 0.000 2.258 101 A HA 0.848 5.167 4.320 -0.002 0.000 0.316 101 A C 0.193 178.043 177.584 0.444 0.000 1.279 101 A CA -0.077 52.211 52.037 0.418 0.000 0.876 101 A CB 0.533 19.858 19.000 0.541 0.000 1.170 101 A HN 1.185 nan 8.150 nan 0.000 0.520 102 A N 2.558 125.645 122.820 0.444 0.000 2.531 102 A HA 0.316 4.635 4.320 -0.002 0.000 0.236 102 A C 0.860 178.598 177.584 0.256 0.000 1.062 102 A CA 0.265 52.448 52.037 0.243 0.000 0.760 102 A CB 0.101 19.182 19.000 0.135 0.000 0.995 102 A HN 0.839 nan 8.150 nan 0.000 0.501 103 K N 0.372 120.864 120.400 0.152 0.000 2.358 103 K HA 0.078 4.396 4.320 -0.002 0.000 0.197 103 K C -0.002 176.728 176.600 0.217 0.000 1.025 103 K CA 0.272 56.714 56.287 0.259 0.000 1.104 103 K CB 0.318 32.966 32.500 0.247 0.000 0.855 103 K HN 0.793 nan 8.250 nan 0.000 0.531 104 Q N 0.648 120.410 119.800 -0.064 0.000 2.348 104 Q HA 0.362 4.701 4.340 -0.002 0.000 0.271 104 Q C -2.785 172.723 176.000 -0.821 0.000 1.067 104 Q CA -2.676 52.957 55.803 -0.282 0.000 0.839 104 Q CB 1.072 29.668 28.738 -0.235 0.000 1.354 104 Q HN -0.176 nan 8.270 nan 0.000 0.447 105 P HA -0.040 nan 4.420 nan 0.000 0.265 105 P C -1.833 175.138 177.300 -0.549 0.000 1.187 105 P CA -0.467 61.993 63.100 -1.068 0.000 0.766 105 P CB 0.084 31.459 31.700 -0.542 0.000 0.820 106 P HA 0.029 nan 4.420 nan 0.000 0.255 106 P C -0.627 176.516 177.300 -0.263 0.000 1.357 106 P CA -0.152 62.742 63.100 -0.343 0.000 0.839 106 P CB -0.339 31.277 31.700 -0.140 0.000 1.356 107 Y N -2.241 118.025 120.300 -0.056 0.000 3.589 107 Y HA -0.251 4.298 4.550 -0.002 0.000 0.218 107 Y C 1.025 176.947 175.900 0.036 0.000 1.234 107 Y CA -0.218 57.871 58.100 -0.019 0.000 1.576 107 Y CB -2.534 35.904 38.460 -0.038 0.000 1.487 107 Y HN 0.217 nan 8.280 nan 0.000 0.616 108 A N -0.096 122.780 122.820 0.092 0.000 2.346 108 A HA 0.621 4.939 4.320 -0.002 0.000 0.252 108 A C 0.169 177.719 177.584 -0.057 0.000 1.089 108 A CA -0.091 51.913 52.037 -0.055 0.000 0.797 108 A CB 0.584 19.448 19.000 -0.227 0.000 1.047 108 A HN 0.266 nan 8.150 nan 0.000 0.494 109 V N 0.884 120.617 119.914 -0.301 0.000 2.495 109 V HA 0.386 4.504 4.120 -0.002 0.000 0.298 109 V C -1.400 174.453 176.094 -0.402 0.000 1.031 109 V CA -0.237 61.924 62.300 -0.232 0.000 0.871 109 V CB 1.098 32.655 31.823 -0.443 0.000 0.988 109 V HN 0.688 nan 8.190 nan 0.000 0.432 110 Y N 3.066 123.348 120.300 -0.030 0.000 2.331 110 Y HA 0.768 5.317 4.550 -0.002 0.000 0.338 110 Y C 0.417 176.221 175.900 -0.161 0.000 0.976 110 Y CA -0.574 57.499 58.100 -0.044 0.000 1.137 110 Y CB 1.727 40.188 38.460 0.002 0.000 1.172 110 Y HN 0.707 nan 8.280 nan 0.000 0.478 111 A N 3.391 126.085 122.820 -0.209 0.000 2.380 111 A HA 0.737 5.056 4.320 -0.002 0.000 0.315 111 A C -0.938 176.535 177.584 -0.186 0.000 1.101 111 A CA -0.992 50.724 52.037 -0.534 0.000 0.771 111 A CB 1.088 19.033 19.000 -1.758 0.000 1.287 111 A HN 0.744 nan 8.150 nan 0.000 0.436 112 N N 2.546 121.319 118.700 0.121 0.000 2.442 112 N HA 0.451 5.189 4.740 -0.002 0.000 0.274 112 N C -3.036 172.804 175.510 0.550 0.000 1.002 112 N CA -1.050 52.188 53.050 0.313 0.000 0.910 112 N CB 2.463 41.084 38.487 0.224 0.000 1.244 112 N HN 0.446 nan 8.380 nan 0.000 0.492 113 P HA 0.386 nan 4.420 nan 0.000 0.276 113 P C -0.973 176.491 177.300 0.273 0.000 1.261 113 P CA -0.248 63.084 63.100 0.386 0.000 0.800 113 P CB 1.217 33.121 31.700 0.340 0.000 1.066 114 F N -0.364 119.573 119.950 -0.021 0.000 2.664 114 F HA 0.453 4.979 4.527 -0.002 0.000 0.317 114 F C -0.015 175.703 175.800 -0.137 0.000 1.108 114 F CA -0.220 57.651 58.000 -0.216 0.000 0.957 114 F CB 0.844 39.546 39.000 -0.496 0.000 1.365 114 F HN 0.505 nan 8.300 nan 0.000 0.475 115 Y N -0.525 119.346 120.300 -0.715 0.000 2.921 115 Y HA -0.309 4.240 4.550 -0.002 0.000 0.465 115 Y C 0.099 175.778 175.900 -0.369 0.000 1.213 115 Y CA 0.107 57.935 58.100 -0.453 0.000 2.444 115 Y CB -1.021 37.364 38.460 -0.126 0.000 1.250 115 Y HN 0.441 nan 8.280 nan 0.000 0.635 116 K N 1.169 121.498 120.400 -0.118 0.000 2.219 116 K HA 0.346 4.665 4.320 -0.002 0.000 0.258 116 K C -0.484 175.903 176.600 -0.355 0.000 1.008 116 K CA 0.150 56.157 56.287 -0.466 0.000 0.928 116 K CB -0.135 31.864 32.500 -0.835 0.000 0.983 116 K HN 0.462 nan 8.250 nan 0.000 0.484 117 F N -0.494 119.358 119.950 -0.163 0.000 3.004 117 F HA -0.282 4.243 4.527 -0.002 0.000 0.264 117 F C 0.582 176.376 175.800 -0.011 0.000 0.979 117 F CA 0.331 58.188 58.000 -0.239 0.000 0.896 117 F CB -1.573 37.169 39.000 -0.430 0.000 0.813 117 F HN 0.620 nan 8.300 nan 0.000 0.804 118 A N 0.014 122.891 122.820 0.096 0.000 2.589 118 A HA 0.599 4.917 4.320 -0.002 0.000 0.283 118 A C 1.696 179.346 177.584 0.110 0.000 1.187 118 A CA 0.340 52.448 52.037 0.119 0.000 0.957 118 A CB -0.166 18.831 19.000 -0.005 0.000 1.175 118 A HN 0.639 nan 8.150 nan 0.000 0.532 119 G N -0.497 108.390 108.800 0.145 0.000 3.028 119 G HA2 0.278 4.237 3.960 -0.002 0.000 0.205 119 G HA3 0.278 4.237 3.960 -0.002 0.000 0.205 119 G C -0.020 174.681 174.900 -0.332 0.000 1.182 119 G CA 0.672 45.739 45.100 -0.055 0.000 0.860 119 G HN 0.410 nan 8.290 nan 0.000 0.507 120 Y N -1.858 118.468 120.300 0.042 0.000 2.609 120 Y HA 0.618 5.167 4.550 -0.002 0.000 0.342 120 Y C 0.598 176.368 175.900 -0.217 0.000 1.058 120 Y CA -1.042 56.982 58.100 -0.126 0.000 1.055 120 Y CB 1.402 39.785 38.460 -0.127 0.000 1.292 120 Y HN 0.067 nan 8.280 nan 0.000 0.476 121 G N 0.334 108.748 108.800 -0.644 0.000 2.441 121 G HA2 0.551 4.510 3.960 -0.002 0.000 0.334 121 G HA3 0.551 4.510 3.960 -0.002 0.000 0.334 121 G C -1.327 173.294 174.900 -0.466 0.000 1.161 121 G CA -1.041 43.606 45.100 -0.756 0.000 0.935 121 G HN 0.689 nan 8.290 nan 0.000 0.488 122 N N -0.344 118.223 118.700 -0.222 0.000 2.399 122 N HA 0.462 5.201 4.740 -0.002 0.000 0.280 122 N C -1.111 174.191 175.510 -0.346 0.000 1.008 122 N CA -0.569 52.304 53.050 -0.294 0.000 0.894 122 N CB 2.797 41.128 38.487 -0.260 0.000 1.273 122 N HN 0.191 nan 8.380 nan 0.000 0.486 123 V N 3.082 122.735 119.914 -0.434 0.000 2.435 123 V HA 0.512 4.631 4.120 -0.002 0.000 0.290 123 V C -0.771 174.910 176.094 -0.687 0.000 1.030 123 V CA -0.449 61.559 62.300 -0.486 0.000 0.881 123 V CB 0.688 32.302 31.823 -0.348 0.000 0.983 123 V HN 0.518 nan 8.190 nan 0.000 0.445 124 F N 2.063 121.736 119.950 -0.462 0.000 2.540 124 F HA 0.589 5.115 4.527 -0.002 0.000 0.317 124 F C 0.654 176.251 175.800 -0.338 0.000 1.104 124 F CA -0.489 57.277 58.000 -0.390 0.000 0.913 124 F CB 2.277 41.010 39.000 -0.444 0.000 1.170 124 F HN 0.537 nan 8.300 nan 0.000 0.450 125 S N 1.581 117.243 115.700 -0.063 0.000 2.652 125 S HA 0.853 5.322 4.470 -0.002 0.000 0.270 125 S C -0.525 174.070 174.600 -0.007 0.000 1.243 125 S CA -0.699 57.469 58.200 -0.053 0.000 0.999 125 S CB 1.651 64.826 63.200 -0.042 0.000 0.973 125 S HN 0.682 nan 8.310 nan 0.000 0.544 126 V N -1.038 118.897 119.914 0.035 0.000 2.864 126 V HA 0.841 4.959 4.120 -0.002 0.000 0.314 126 V C 0.327 176.483 176.094 0.104 0.000 1.073 126 V CA -0.665 61.685 62.300 0.083 0.000 0.956 126 V CB 1.080 32.993 31.823 0.151 0.000 1.023 126 V HN 1.203 nan 8.190 nan 0.000 0.435 127 S N 1.390 117.156 115.700 0.111 0.000 2.626 127 S HA 0.441 4.910 4.470 -0.002 0.000 0.257 127 S C 1.387 176.054 174.600 0.112 0.000 1.288 127 S CA 0.580 58.838 58.200 0.097 0.000 0.980 127 S CB 0.745 63.997 63.200 0.087 0.000 0.975 127 S HN 1.764 nan 8.310 nan 0.000 0.577 128 E N -0.286 119.969 120.200 0.092 0.000 2.267 128 E HA -0.080 4.269 4.350 -0.002 0.000 0.197 128 E C 1.919 178.577 176.600 0.096 0.000 0.998 128 E CA 1.693 58.150 56.400 0.095 0.000 0.830 128 E CB -1.504 28.238 29.700 0.071 0.000 0.751 128 E HN 0.945 nan 8.360 nan 0.000 0.491 129 T N -5.019 109.589 114.554 0.090 0.000 3.086 129 T HA 0.437 4.786 4.350 -0.002 0.000 0.250 129 T C 1.761 176.527 174.700 0.109 0.000 1.074 129 T CA 1.047 63.196 62.100 0.081 0.000 0.988 129 T CB 0.386 69.293 68.868 0.065 0.000 0.988 129 T HN 1.403 nan 8.240 nan 0.000 0.530 130 G N 1.371 110.264 108.800 0.155 0.000 2.141 130 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.231 130 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.231 130 G C -0.095 174.982 174.900 0.295 0.000 0.984 130 G CA 0.131 45.371 45.100 0.233 0.000 0.660 130 G HN 0.808 nan 8.290 nan 0.000 0.525 131 K N 0.428 120.953 120.400 0.209 0.000 2.237 131 K HA 0.520 4.839 4.320 -0.002 0.000 0.270 131 K C 0.868 177.589 176.600 0.201 0.000 1.015 131 K CA -0.824 55.591 56.287 0.213 0.000 0.949 131 K CB 0.216 32.788 32.500 0.121 0.000 0.976 131 K HN 0.160 nan 8.250 nan 0.000 0.472 132 L N 4.319 125.659 121.223 0.196 0.000 2.597 132 L HA -0.063 4.276 4.340 -0.002 0.000 0.271 132 L C 1.232 178.158 176.870 0.094 0.000 1.157 132 L CA -0.015 54.833 54.840 0.014 0.000 0.928 132 L CB 0.456 42.441 42.059 -0.123 0.000 1.216 132 L HN 0.826 nan 8.230 nan 0.000 0.481 133 E N 4.327 124.553 120.200 0.043 0.000 2.022 133 E HA 0.034 4.383 4.350 -0.002 0.000 0.190 133 E C 0.247 176.907 176.600 0.100 0.000 0.973 133 E CA 1.046 57.503 56.400 0.094 0.000 0.816 133 E CB 0.404 30.144 29.700 0.066 0.000 0.781 133 E HN 0.481 nan 8.360 nan 0.000 0.456 134 K N -0.136 120.285 120.400 0.034 0.000 2.523 134 K HA 0.221 4.540 4.320 -0.002 0.000 0.257 134 K C -1.402 175.158 176.600 -0.067 0.000 0.932 134 K CA -0.749 55.558 56.287 0.034 0.000 0.812 134 K CB 1.160 33.676 32.500 0.027 0.000 1.326 134 K HN 0.040 nan 8.250 nan 0.000 0.433 135 N N 3.893 122.486 118.700 -0.180 0.000 2.400 135 N HA 0.004 4.743 4.740 -0.002 0.000 0.267 135 N C 0.717 176.016 175.510 -0.352 0.000 1.208 135 N CA 0.049 52.723 53.050 -0.626 0.000 0.951 135 N CB 0.924 39.066 38.487 -0.574 0.000 1.227 135 N HN 0.519 nan 8.380 nan 0.000 0.488 136 V N 1.141 120.858 119.914 -0.328 0.000 3.306 136 V HA 0.148 4.267 4.120 -0.002 0.000 0.264 136 V C 0.590 176.573 176.094 -0.184 0.000 1.149 136 V CA 0.537 62.715 62.300 -0.203 0.000 1.143 136 V CB -0.785 30.940 31.823 -0.163 0.000 0.767 136 V HN 0.727 nan 8.190 nan 0.000 0.476 137 Q N 0.362 120.023 119.800 -0.232 0.000 2.503 137 Q HA 0.347 4.685 4.340 -0.002 0.000 0.268 137 Q C -2.067 173.857 176.000 -0.128 0.000 0.982 137 Q CA -0.544 55.178 55.803 -0.135 0.000 0.907 137 Q CB 1.758 30.455 28.738 -0.068 0.000 1.467 137 Q HN 0.413 nan 8.270 nan 0.000 0.394 138 N N 3.650 122.307 118.700 -0.072 0.000 2.696 138 N HA 0.223 4.962 4.740 -0.002 0.000 0.246 138 N C -1.471 174.083 175.510 0.074 0.000 1.057 138 N CA -0.153 52.856 53.050 -0.069 0.000 0.867 138 N CB 0.691 39.091 38.487 -0.145 0.000 1.141 138 N HN 0.474 nan 8.380 nan 0.000 0.517 139 Y N 0.069 120.335 120.300 -0.056 0.000 2.299 139 Y HA 0.408 4.957 4.550 -0.002 0.000 0.326 139 Y C 0.537 176.307 175.900 -0.216 0.000 1.164 139 Y CA -1.078 56.944 58.100 -0.131 0.000 1.234 139 Y CB 0.656 38.956 38.460 -0.266 0.000 1.219 139 Y HN 0.252 nan 8.280 nan 0.000 0.497 140 E N 2.265 122.361 120.200 -0.173 0.000 2.277 140 E HA 0.262 4.611 4.350 -0.002 0.000 0.274 140 E C -1.052 175.191 176.600 -0.595 0.000 1.022 140 E CA -0.657 55.418 56.400 -0.542 0.000 0.853 140 E CB 1.289 30.680 29.700 -0.514 0.000 1.086 140 E HN 0.855 nan 8.360 nan 0.000 0.397 141 Y N 0.405 120.346 120.300 -0.598 0.000 2.793 141 Y HA 0.107 4.656 4.550 -0.002 0.000 0.166 141 Y C 0.593 176.277 175.900 -0.359 0.000 0.919 141 Y CA -0.108 57.508 58.100 -0.806 0.000 1.564 141 Y CB 0.548 38.462 38.460 -0.910 0.000 1.125 141 Y HN 0.602 nan 8.280 nan 0.000 0.432 142 Q N 0.074 119.892 119.800 0.029 0.000 2.418 142 Q HA 0.222 4.561 4.340 -0.002 0.000 0.282 142 Q C 0.160 176.172 176.000 0.021 0.000 1.044 142 Q CA -0.547 55.309 55.803 0.088 0.000 0.813 142 Q CB 2.077 30.975 28.738 0.267 0.000 1.428 142 Q HN 0.560 nan 8.270 nan 0.000 0.402 143 E N 1.868 122.084 120.200 0.027 0.000 2.136 143 E HA -0.382 3.966 4.350 -0.002 0.000 0.202 143 E C 0.894 177.497 176.600 0.004 0.000 1.019 143 E CA 2.317 58.741 56.400 0.040 0.000 0.819 143 E CB -0.050 29.690 29.700 0.067 0.000 0.739 143 E HN 0.731 nan 8.360 nan 0.000 0.458 144 N N 0.381 119.090 118.700 0.014 0.000 2.223 144 N HA -0.069 4.670 4.740 -0.002 0.000 0.185 144 N C -0.117 175.370 175.510 -0.038 0.000 1.016 144 N CA 1.146 54.189 53.050 -0.011 0.000 0.863 144 N CB -0.508 37.996 38.487 0.029 0.000 0.983 144 N HN 0.109 nan 8.380 nan 0.000 0.429 145 T N -0.601 113.949 114.554 -0.006 0.000 2.934 145 T HA 0.298 4.647 4.350 -0.002 0.000 0.321 145 T C 0.555 175.162 174.700 -0.156 0.000 1.080 145 T CA 0.791 62.859 62.100 -0.053 0.000 1.132 145 T CB 0.636 69.436 68.868 -0.113 0.000 1.039 145 T HN 0.344 nan 8.240 nan 0.000 0.543 146 G N 2.919 111.633 108.800 -0.143 0.000 3.829 146 G HA2 0.429 4.387 3.960 -0.002 0.000 0.289 146 G HA3 0.429 4.387 3.960 -0.002 0.000 0.289 146 G C -0.368 174.624 174.900 0.153 0.000 1.274 146 G CA -0.607 44.406 45.100 -0.146 0.000 0.698 146 G HN 0.560 nan 8.290 nan 0.000 0.488 147 I N 1.609 122.165 120.570 -0.024 0.000 2.618 147 I HA 0.164 4.333 4.170 -0.002 0.000 0.284 147 I C 0.832 176.969 176.117 0.033 0.000 1.146 147 I CA 0.025 61.278 61.300 -0.078 0.000 1.425 147 I CB 1.003 38.822 38.000 -0.300 0.000 1.383 147 I HN 0.407 nan 8.210 nan 0.000 0.562 148 H N 4.052 123.044 119.070 -0.130 0.000 3.058 148 H HA 0.404 4.959 4.556 -0.002 0.000 0.266 148 H C 0.326 175.312 175.328 -0.570 0.000 1.135 148 H CA 0.401 56.277 56.048 -0.286 0.000 1.174 148 H CB 1.335 30.902 29.762 -0.325 0.000 1.581 148 H HN 0.748 nan 8.280 nan 0.000 0.553 152 F N 4.237 124.262 119.950 0.124 0.000 2.378 152 F HA 0.506 5.031 4.527 -0.002 0.000 0.325 152 F C 0.905 176.826 175.800 0.203 0.000 1.097 152 F CA 0.146 58.212 58.000 0.111 0.000 1.079 152 F CB 1.013 40.028 39.000 0.026 0.000 1.240 152 F HN 0.740 nan 8.300 nan 0.000 0.519 153 D N 1.829 122.528 120.400 0.498 0.000 2.377 153 D HA 0.103 4.742 4.640 -0.002 0.000 0.245 153 D C -2.208 174.247 176.300 0.258 0.000 1.196 153 D CA -1.444 52.783 54.000 0.378 0.000 0.962 153 D CB 1.038 42.098 40.800 0.432 0.000 1.127 153 D HN 0.173 nan 8.370 nan 0.000 0.471 154 P HA -0.123 nan 4.420 nan 0.000 0.217 154 P C 1.198 178.549 177.300 0.086 0.000 1.148 154 P CA 1.497 64.675 63.100 0.129 0.000 0.828 154 P CB 0.043 31.808 31.700 0.108 0.000 0.783 155 T N -1.306 113.304 114.554 0.092 0.000 3.055 155 T HA -0.023 4.325 4.350 -0.002 0.000 0.265 155 T C 0.458 175.121 174.700 -0.061 0.000 1.111 155 T CA 0.292 62.411 62.100 0.032 0.000 1.118 155 T CB -0.599 68.308 68.868 0.066 0.000 0.909 155 T HN 0.277 nan 8.240 nan 0.000 0.501 156 E N 0.198 120.358 120.200 -0.067 0.000 2.340 156 E HA -0.160 4.189 4.350 -0.002 0.000 0.240 156 E C 0.157 176.610 176.600 -0.245 0.000 1.154 156 E CA 0.601 56.795 56.400 -0.343 0.000 0.717 156 E CB -1.748 27.553 29.700 -0.665 0.000 1.250 156 E HN 0.435 nan 8.360 nan 0.000 0.386 157 T N -1.461 113.032 114.554 -0.100 0.000 2.969 157 T HA 0.115 4.464 4.350 -0.002 0.000 0.250 157 T C -0.083 174.197 174.700 -0.699 0.000 1.021 157 T CA 0.457 62.348 62.100 -0.348 0.000 1.003 157 T CB 0.304 68.985 68.868 -0.311 0.000 1.040 157 T HN 0.192 nan 8.240 nan 0.000 0.492 158 Y N 0.727 121.016 120.300 -0.019 0.000 2.425 158 Y HA 0.672 5.221 4.550 -0.002 0.000 0.344 158 Y C -0.857 174.877 175.900 -0.276 0.000 0.969 158 Y CA -1.551 56.429 58.100 -0.200 0.000 1.052 158 Y CB 1.666 39.972 38.460 -0.257 0.000 1.215 158 Y HN -0.056 nan 8.280 nan 0.000 0.451 159 L N 4.247 125.221 121.223 -0.416 0.000 2.325 159 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 159 L C -1.875 174.660 176.870 -0.559 0.000 1.004 159 L CA -0.954 53.528 54.840 -0.597 0.000 0.823 159 L CB 0.450 42.067 42.059 -0.738 0.000 1.236 159 L HN 0.476 nan 8.230 nan 0.000 0.415 160 Y N 2.656 122.899 120.300 -0.095 0.000 2.341 160 Y HA 0.667 5.216 4.550 -0.002 0.000 0.337 160 Y C 0.355 176.234 175.900 -0.036 0.000 1.014 160 Y CA -0.467 57.625 58.100 -0.014 0.000 1.111 160 Y CB 1.982 40.408 38.460 -0.056 0.000 1.194 160 Y HN 0.553 nan 8.280 nan 0.000 0.462 161 S N 1.754 117.583 115.700 0.216 0.000 2.500 161 S HA 0.728 5.197 4.470 -0.002 0.000 0.301 161 S C -0.602 174.068 174.600 0.118 0.000 1.092 161 S CA -0.966 57.313 58.200 0.132 0.000 1.030 161 S CB 1.532 64.864 63.200 0.219 0.000 1.031 161 S HN 0.744 nan 8.310 nan 0.000 0.483 162 A N 2.290 125.088 122.820 -0.036 0.000 2.316 162 A HA 0.393 4.712 4.320 -0.002 0.000 0.311 162 A C -0.291 177.307 177.584 0.024 0.000 1.339 162 A CA -0.460 51.562 52.037 -0.024 0.000 0.960 162 A CB -0.087 18.857 19.000 -0.095 0.000 1.152 162 A HN 0.685 nan 8.150 nan 0.000 0.547 163 D N 3.454 123.915 120.400 0.102 0.000 2.441 163 D HA 0.144 4.783 4.640 -0.002 0.000 0.221 163 D C 0.980 177.334 176.300 0.091 0.000 1.156 163 D CA -0.127 53.944 54.000 0.117 0.000 0.896 163 D CB 0.684 41.658 40.800 0.290 0.000 1.028 163 D HN 0.540 nan 8.370 nan 0.000 0.509 164 L N 3.199 124.500 121.223 0.129 0.000 1.994 164 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 164 L C 2.256 179.121 176.870 -0.008 0.000 1.071 164 L CA 1.756 56.677 54.840 0.137 0.000 0.745 164 L CB -0.184 42.046 42.059 0.286 0.000 0.892 164 L HN 0.449 nan 8.230 nan 0.000 0.431 165 T N -3.142 111.392 114.554 -0.034 0.000 2.985 165 T HA 0.052 4.401 4.350 -0.002 0.000 0.266 165 T C 1.525 176.159 174.700 -0.110 0.000 1.076 165 T CA 0.644 62.655 62.100 -0.149 0.000 1.135 165 T CB -0.254 68.502 68.868 -0.186 0.000 0.890 165 T HN 0.363 nan 8.240 nan 0.000 0.480 166 A N 1.281 124.083 122.820 -0.030 0.000 2.275 166 A HA 0.373 4.692 4.320 -0.002 0.000 0.212 166 A C 0.979 178.555 177.584 -0.013 0.000 1.201 166 A CA 0.228 52.268 52.037 0.005 0.000 0.843 166 A CB -0.752 18.311 19.000 0.105 0.000 0.873 166 A HN 0.525 nan 8.150 nan 0.000 0.492 167 N N -0.567 118.127 118.700 -0.010 0.000 2.708 167 N HA -0.188 4.551 4.740 -0.002 0.000 0.255 167 N C -0.402 175.089 175.510 -0.031 0.000 1.046 167 N CA 1.511 54.574 53.050 0.022 0.000 0.715 167 N CB -1.253 37.272 38.487 0.063 0.000 0.895 167 N HN 0.834 nan 8.380 nan 0.000 0.545 168 K N -1.023 119.340 120.400 -0.063 0.000 2.571 168 K HA 0.635 4.954 4.320 -0.002 0.000 0.289 168 K C -1.185 175.313 176.600 -0.169 0.000 1.028 168 K CA -1.108 55.074 56.287 -0.175 0.000 0.895 168 K CB 1.070 33.358 32.500 -0.353 0.000 1.534 168 K HN -0.002 nan 8.250 nan 0.000 0.421 169 L N 1.450 122.528 121.223 -0.240 0.000 2.325 169 L HA 0.522 4.861 4.340 -0.002 0.000 0.281 169 L C -1.273 175.526 176.870 -0.119 0.000 1.004 169 L CA -0.650 54.105 54.840 -0.142 0.000 0.823 169 L CB 0.893 42.803 42.059 -0.247 0.000 1.236 169 L HN 0.554 nan 8.230 nan 0.000 0.415 170 W N 1.752 123.096 121.300 0.074 0.000 2.448 170 W HA 0.559 5.218 4.660 -0.002 0.000 0.339 170 W C 0.042 176.635 176.519 0.122 0.000 1.124 170 W CA -0.327 57.104 57.345 0.143 0.000 1.262 170 W CB 1.731 31.410 29.460 0.365 0.000 1.251 170 W HN 0.231 nan 8.180 nan 0.000 0.597 171 T N 1.710 116.429 114.554 0.275 0.000 2.840 171 T HA 0.348 4.697 4.350 -0.002 0.000 0.287 171 T C -1.321 173.319 174.700 -0.100 0.000 0.991 171 T CA -0.653 61.466 62.100 0.031 0.000 0.964 171 T CB 0.602 69.492 68.868 0.036 0.000 0.954 171 T HN 0.222 nan 8.240 nan 0.000 0.438 172 H N 0.677 119.659 119.070 -0.147 0.000 2.679 172 H HA 0.757 5.312 4.556 -0.001 0.000 0.367 172 H C 0.530 175.736 175.328 -0.204 0.000 1.162 172 H CA -0.500 55.443 56.048 -0.176 0.000 1.181 172 H CB 0.988 30.556 29.762 -0.322 0.000 1.693 172 H HN 0.680 nan 8.280 nan 0.000 0.538 173 R N 1.750 122.168 120.500 -0.138 0.000 2.346 173 R HA 0.418 4.757 4.340 -0.002 0.000 0.311 173 R C -0.347 175.764 176.300 -0.316 0.000 0.983 173 R CA -0.945 54.922 56.100 -0.388 0.000 0.880 173 R CB 0.445 30.578 30.300 -0.278 0.000 1.100 173 R HN 0.676 nan 8.270 nan 0.000 0.453 174 K N 3.599 123.778 120.400 -0.369 0.000 2.234 174 K HA 0.361 4.680 4.320 -0.002 0.000 0.277 174 K C -0.549 175.931 176.600 -0.201 0.000 1.038 174 K CA -0.258 55.909 56.287 -0.200 0.000 0.888 174 K CB 0.577 33.021 32.500 -0.093 0.000 1.091 174 K HN 0.594 nan 8.250 nan 0.000 0.467 175 L N 2.718 123.858 121.223 -0.139 0.000 2.475 175 L HA 0.152 4.491 4.340 -0.002 0.000 0.253 175 L C 1.699 178.504 176.870 -0.109 0.000 1.198 175 L CA -0.222 54.544 54.840 -0.123 0.000 0.814 175 L CB 0.691 42.693 42.059 -0.094 0.000 1.134 175 L HN 0.797 nan 8.230 nan 0.000 0.478 176 A N 0.355 123.115 122.820 -0.101 0.000 2.019 176 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 176 A C 2.269 179.801 177.584 -0.087 0.000 1.164 176 A CA 1.790 53.768 52.037 -0.098 0.000 0.644 176 A CB -0.743 18.207 19.000 -0.084 0.000 0.805 176 A HN 0.877 nan 8.150 nan 0.000 0.449 177 S N -1.982 113.674 115.700 -0.073 0.000 2.474 177 S HA 0.275 4.744 4.470 -0.002 0.000 0.235 177 S C 1.595 176.159 174.600 -0.060 0.000 0.997 177 S CA 1.394 59.555 58.200 -0.065 0.000 0.949 177 S CB -0.331 62.834 63.200 -0.059 0.000 0.766 177 S HN 1.893 nan 8.310 nan 0.000 0.517 178 G N 0.426 109.200 108.800 -0.042 0.000 2.238 178 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 178 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 178 G C -0.158 174.781 174.900 0.066 0.000 0.996 178 G CA -0.005 45.110 45.100 0.026 0.000 0.632 178 G HN 0.591 nan 8.290 nan 0.000 0.503 179 E N 0.519 120.706 120.200 -0.021 0.000 2.392 179 E HA 0.482 4.831 4.350 -0.002 0.000 0.259 179 E C 0.783 177.339 176.600 -0.072 0.000 1.108 179 E CA 0.120 56.491 56.400 -0.049 0.000 0.916 179 E CB 1.967 31.624 29.700 -0.071 0.000 0.989 179 E HN 0.812 nan 8.360 nan 0.000 0.432 180 V N -1.368 118.447 119.914 -0.165 0.000 3.193 180 V HA 0.627 4.746 4.120 -0.002 0.000 0.320 180 V C -0.414 175.579 176.094 -0.168 0.000 1.112 180 V CA -0.683 61.474 62.300 -0.239 0.000 1.026 180 V CB 1.753 33.258 31.823 -0.531 0.000 1.128 180 V HN 0.853 nan 8.190 nan 0.000 0.452 181 E N 1.091 121.233 120.200 -0.097 0.000 2.321 181 E HA 0.414 4.763 4.350 -0.002 0.000 0.281 181 E C -1.622 174.928 176.600 -0.082 0.000 0.910 181 E CA -0.916 55.452 56.400 -0.055 0.000 0.770 181 E CB 2.231 31.886 29.700 -0.076 0.000 1.225 181 E HN 0.952 nan 8.360 nan 0.000 0.417 182 L N 4.624 125.758 121.223 -0.148 0.000 2.490 182 L HA 0.089 4.428 4.340 -0.002 0.000 0.274 182 L C -0.284 176.455 176.870 -0.219 0.000 1.201 182 L CA 0.708 55.294 54.840 -0.422 0.000 0.869 182 L CB 1.348 43.279 42.059 -0.213 0.000 1.123 182 L HN 0.666 nan 8.230 nan 0.000 0.484 183 V N 3.529 123.312 119.914 -0.219 0.000 2.911 183 V HA 0.634 4.753 4.120 -0.002 0.000 0.237 183 V C 0.847 176.921 176.094 -0.033 0.000 1.156 183 V CA 0.744 63.008 62.300 -0.060 0.000 1.180 183 V CB 0.419 32.251 31.823 0.015 0.000 0.932 183 V HN 1.074 nan 8.190 nan 0.000 0.483 184 G N -0.310 108.474 108.800 -0.026 0.000 2.321 184 G HA2 0.507 4.466 3.960 -0.002 0.000 0.296 184 G HA3 0.507 4.466 3.960 -0.002 0.000 0.296 184 G C -1.202 173.684 174.900 -0.024 0.000 1.287 184 G CA 0.312 45.408 45.100 -0.008 0.000 0.846 184 G HN 0.701 nan 8.290 nan 0.000 0.508 185 S N -2.082 113.523 115.700 -0.158 0.000 2.625 185 S HA 0.861 5.330 4.470 -0.002 0.000 0.271 185 S C -1.297 173.143 174.600 -0.267 0.000 1.161 185 S CA -0.482 57.512 58.200 -0.344 0.000 0.820 185 S CB 1.831 64.483 63.200 -0.914 0.000 1.137 185 S HN 1.763 nan 8.310 nan 0.000 0.470 186 V N 0.800 120.548 119.914 -0.276 0.000 2.888 186 V HA 0.509 4.627 4.120 -0.002 0.000 0.309 186 V C -1.286 174.694 176.094 -0.189 0.000 1.114 186 V CA -0.941 61.254 62.300 -0.174 0.000 0.940 186 V CB 1.904 33.673 31.823 -0.089 0.000 1.021 186 V HN 0.950 nan 8.190 nan 0.000 0.426 187 D N 2.364 122.682 120.400 -0.138 0.000 2.372 187 D HA 0.514 5.153 4.640 -0.002 0.000 0.243 187 D C 0.535 176.787 176.300 -0.080 0.000 1.121 187 D CA 0.236 54.167 54.000 -0.114 0.000 0.898 187 D CB 1.758 42.509 40.800 -0.081 0.000 1.202 187 D HN 0.913 nan 8.370 nan 0.000 0.428 188 A N 3.131 125.910 122.820 -0.069 0.000 2.492 188 A HA 0.186 4.505 4.320 -0.002 0.000 0.236 188 A C -1.218 176.302 177.584 -0.106 0.000 1.078 188 A CA -0.693 51.305 52.037 -0.065 0.000 0.773 188 A CB -0.154 18.827 19.000 -0.031 0.000 1.023 188 A HN 0.373 nan 8.150 nan 0.000 0.504 189 P HA -0.114 nan 4.420 nan 0.000 0.216 189 P C 0.192 177.428 177.300 -0.105 0.000 1.153 189 P CA 1.555 64.507 63.100 -0.247 0.000 0.858 189 P CB 0.215 31.577 31.700 -0.564 0.000 0.789 190 D N -3.176 117.170 120.400 -0.090 0.000 2.575 190 D HA 0.162 4.801 4.640 -0.002 0.000 0.236 190 D C -2.071 174.215 176.300 -0.024 0.000 1.075 190 D CA -2.408 51.565 54.000 -0.046 0.000 0.860 190 D CB 2.058 42.828 40.800 -0.050 0.000 1.475 190 D HN -0.237 nan 8.370 nan 0.000 0.474 191 P HA -0.008 nan 4.420 nan 0.000 0.218 191 P C 1.021 178.350 177.300 0.049 0.000 1.148 191 P CA 0.852 63.973 63.100 0.035 0.000 0.822 191 P CB 0.239 31.958 31.700 0.031 0.000 0.784 192 G N -1.556 107.215 108.800 -0.049 0.000 3.141 192 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.218 192 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.218 192 G C 0.927 175.596 174.900 -0.385 0.000 1.170 192 G CA -0.054 44.917 45.100 -0.214 0.000 0.769 192 G HN 0.123 nan 8.290 nan 0.000 0.546 193 D N 1.057 121.347 120.400 -0.184 0.000 2.075 193 D HA -0.046 4.593 4.640 -0.002 0.000 0.196 193 D C 0.260 176.511 176.300 -0.081 0.000 0.985 193 D CA 0.823 54.745 54.000 -0.129 0.000 0.834 193 D CB -0.263 40.507 40.800 -0.050 0.000 0.987 193 D HN 0.576 nan 8.370 nan 0.000 0.452 194 H N -0.482 118.595 119.070 0.012 0.000 3.194 194 H HA -0.083 4.472 4.556 -0.002 0.000 0.347 194 H C -2.455 172.895 175.328 0.036 0.000 1.106 194 H CA -0.923 55.145 56.048 0.033 0.000 1.110 194 H CB -1.270 28.525 29.762 0.054 0.000 1.586 194 H HN 0.168 nan 8.280 nan 0.000 0.391 195 P HA -0.024 nan 4.420 nan 0.000 0.264 195 P C 0.561 177.917 177.300 0.093 0.000 1.193 195 P CA 0.485 63.635 63.100 0.083 0.000 0.763 195 P CB 0.746 32.465 31.700 0.032 0.000 0.810 196 R N 2.498 123.049 120.500 0.086 0.000 2.412 196 R HA 0.176 4.515 4.340 -0.002 0.000 0.212 196 R C -0.475 175.896 176.300 0.118 0.000 0.878 196 R CA 0.131 56.273 56.100 0.071 0.000 1.022 196 R CB 0.678 30.975 30.300 -0.006 0.000 1.265 196 R HN 0.490 nan 8.270 nan 0.000 0.620 197 W N 1.066 122.282 121.300 -0.140 0.000 3.167 197 W HA 0.443 5.102 4.660 -0.002 0.000 0.324 197 W C -1.612 174.852 176.519 -0.092 0.000 1.230 197 W CA -0.612 56.631 57.345 -0.170 0.000 1.184 197 W CB 2.043 31.412 29.460 -0.151 0.000 1.414 197 W HN -0.219 nan 8.180 nan 0.000 0.551 198 V N 0.739 120.517 119.914 -0.227 0.000 2.760 198 V HA 0.925 5.044 4.120 -0.002 0.000 0.309 198 V C -0.577 175.528 176.094 0.019 0.000 1.077 198 V CA -0.884 61.383 62.300 -0.057 0.000 0.910 198 V CB 0.569 32.313 31.823 -0.132 0.000 1.008 198 V HN 0.712 nan 8.190 nan 0.000 0.424 202 P HA -0.133 nan 4.420 nan 0.000 0.218 202 P C 1.312 178.624 177.300 0.021 0.000 1.146 202 P CA 2.307 65.315 63.100 -0.154 0.000 0.813 202 P CB 0.071 31.617 31.700 -0.255 0.000 0.778 203 T N -5.676 108.996 114.554 0.198 0.000 3.067 203 T HA 0.202 4.551 4.350 -0.002 0.000 0.261 203 T C 1.687 176.499 174.700 0.185 0.000 1.110 203 T CA 0.747 62.985 62.100 0.229 0.000 1.113 203 T CB -0.849 68.200 68.868 0.302 0.000 0.917 203 T HN 0.230 nan 8.240 nan 0.000 0.499 204 G N 1.657 110.577 108.800 0.200 0.000 2.176 204 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.253 204 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.253 204 G C 0.879 175.819 174.900 0.065 0.000 0.979 204 G CA 0.293 45.471 45.100 0.130 0.000 0.641 204 G HN 0.517 nan 8.290 nan 0.000 0.530 205 N N -0.689 118.069 118.700 0.096 0.000 2.376 205 N HA 0.144 4.883 4.740 -0.002 0.000 0.177 205 N C 0.247 175.607 175.510 -0.252 0.000 1.024 205 N CA 0.999 54.025 53.050 -0.039 0.000 0.893 205 N CB 0.044 38.577 38.487 0.076 0.000 0.980 205 N HN 0.549 nan 8.380 nan 0.000 0.439 206 Y N -0.460 119.757 120.300 -0.138 0.000 2.545 206 Y HA 0.552 5.101 4.550 -0.002 0.000 0.348 206 Y C -0.367 175.243 175.900 -0.483 0.000 1.002 206 Y CA -0.984 56.953 58.100 -0.273 0.000 1.039 206 Y CB 2.239 40.539 38.460 -0.267 0.000 1.271 206 Y HN -0.240 nan 8.280 nan 0.000 0.467 207 L N 2.385 123.354 121.223 -0.423 0.000 2.401 207 L HA 0.683 5.022 4.340 -0.002 0.000 0.266 207 L C -2.102 174.420 176.870 -0.579 0.000 0.991 207 L CA -0.735 53.764 54.840 -0.568 0.000 0.818 207 L CB 1.992 43.776 42.059 -0.458 0.000 1.321 207 L HN 0.669 nan 8.230 nan 0.000 0.413 208 Y N 3.052 123.416 120.300 0.107 0.000 2.341 208 Y HA 0.743 5.292 4.550 -0.002 0.000 0.338 208 Y C 0.187 176.154 175.900 0.111 0.000 0.965 208 Y CA -0.820 57.357 58.100 0.128 0.000 1.108 208 Y CB 1.983 40.472 38.460 0.050 0.000 1.180 208 Y HN 0.642 nan 8.280 nan 0.000 0.458 209 A N 4.899 127.886 122.820 0.277 0.000 2.273 209 A HA 0.629 4.948 4.320 -0.002 0.000 0.315 209 A C -0.899 176.788 177.584 0.172 0.000 1.256 209 A CA -0.634 51.506 52.037 0.172 0.000 0.851 209 A CB 0.571 19.638 19.000 0.112 0.000 1.172 209 A HN 0.930 nan 8.150 nan 0.000 0.508 213 A N 0.919 123.732 122.820 -0.011 0.000 2.016 213 A HA 0.205 4.524 4.320 -0.002 0.000 0.217 213 A C 2.033 179.554 177.584 -0.105 0.000 1.162 213 A CA 1.558 53.534 52.037 -0.102 0.000 0.662 213 A CB -0.534 18.245 19.000 -0.369 0.000 0.812 213 A HN 0.331 nan 8.150 nan 0.000 0.450 214 G N -0.753 107.982 108.800 -0.109 0.000 2.650 214 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.214 214 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.214 214 G C 0.467 175.351 174.900 -0.026 0.000 1.136 214 G CA 0.323 45.380 45.100 -0.072 0.000 0.789 214 G HN 0.466 nan 8.290 nan 0.000 0.536 215 N N 0.063 118.761 118.700 -0.004 0.000 2.667 215 N HA -0.155 4.584 4.740 -0.002 0.000 0.263 215 N C 0.101 175.618 175.510 0.010 0.000 1.038 215 N CA 1.636 54.692 53.050 0.011 0.000 0.749 215 N CB -0.776 37.716 38.487 0.007 0.000 0.892 215 N HN 0.883 nan 8.380 nan 0.000 0.546 216 R N -1.641 118.877 120.500 0.029 0.000 2.728 216 R HA 0.541 4.880 4.340 -0.002 0.000 0.274 216 R C -1.394 174.948 176.300 0.070 0.000 1.032 216 R CA -0.989 55.143 56.100 0.054 0.000 0.866 216 R CB 0.855 31.174 30.300 0.031 0.000 1.263 216 R HN -0.067 nan 8.270 nan 0.000 0.475 217 I N 1.471 122.096 120.570 0.092 0.000 2.354 217 I HA 0.367 4.536 4.170 -0.002 0.000 0.292 217 I C -0.282 175.923 176.117 0.147 0.000 0.989 217 I CA -0.824 60.523 61.300 0.078 0.000 1.188 217 I CB 1.502 39.442 38.000 -0.100 0.000 1.342 217 I HN 0.618 nan 8.210 nan 0.000 0.457 218 C N 5.151 124.560 119.300 0.182 0.000 2.382 218 C HA 0.343 4.802 4.460 -0.002 0.000 0.327 218 C C 0.586 175.754 174.990 0.297 0.000 1.250 218 C CA -0.656 58.494 59.018 0.220 0.000 1.707 218 C CB 1.455 29.223 27.740 0.047 0.000 2.272 218 C HN 0.721 nan 8.230 nan 0.000 0.506 219 E N 1.536 121.894 120.200 0.263 0.000 2.227 219 E HA 0.444 4.793 4.350 -0.002 0.000 0.282 219 E C -1.717 174.893 176.600 0.017 0.000 1.015 219 E CA -0.213 56.346 56.400 0.264 0.000 0.823 219 E CB 0.702 30.580 29.700 0.297 0.000 1.081 219 E HN 0.658 nan 8.360 nan 0.000 0.396 220 Y N 1.980 122.358 120.300 0.130 0.000 2.425 220 Y HA 0.343 4.892 4.550 -0.002 0.000 0.344 220 Y C -0.317 175.464 175.900 -0.199 0.000 0.969 220 Y CA -0.821 57.266 58.100 -0.022 0.000 1.052 220 Y CB 2.003 40.405 38.460 -0.097 0.000 1.215 220 Y HN 0.306 nan 8.280 nan 0.000 0.451 221 V N 5.257 125.037 119.914 -0.224 0.000 2.472 221 V HA 0.491 4.609 4.120 -0.002 0.000 0.290 221 V C -0.346 175.530 176.094 -0.364 0.000 1.037 221 V CA -0.698 61.216 62.300 -0.643 0.000 0.908 221 V CB 0.856 32.298 31.823 -0.635 0.000 0.985 221 V HN 0.685 nan 8.190 nan 0.000 0.454 222 I N 5.767 126.098 120.570 -0.397 0.000 2.337 222 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 222 I C 0.092 176.064 176.117 -0.241 0.000 1.046 222 I CA -0.219 60.922 61.300 -0.264 0.000 1.324 222 I CB 0.966 38.827 38.000 -0.231 0.000 1.409 222 I HN 0.621 nan 8.210 nan 0.000 0.494 223 D N 10.350 130.630 120.400 -0.201 0.000 2.358 223 D HA 0.060 4.699 4.640 -0.002 0.000 0.258 223 D C -1.309 174.818 176.300 -0.289 0.000 1.223 223 D CA -2.068 51.810 54.000 -0.202 0.000 0.886 223 D CB 1.306 42.014 40.800 -0.154 0.000 1.120 223 D HN 0.280 nan 8.370 nan 0.000 0.482 224 P HA -0.119 nan 4.420 nan 0.000 0.221 224 P C 0.988 178.022 177.300 -0.443 0.000 1.150 224 P CA 0.722 63.592 63.100 -0.382 0.000 0.800 224 P CB 0.242 31.813 31.700 -0.215 0.000 0.787 225 A N 0.664 123.319 122.820 -0.275 0.000 1.877 225 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 225 A C 2.228 179.691 177.584 -0.200 0.000 1.186 225 A CA 2.770 54.692 52.037 -0.192 0.000 0.620 225 A CB -1.606 17.322 19.000 -0.119 0.000 0.822 225 A HN 0.404 nan 8.150 nan 0.000 0.443 226 T N -6.023 108.397 114.554 -0.224 0.000 2.971 226 T HA 0.332 4.681 4.350 -0.002 0.000 0.252 226 T C 0.520 175.125 174.700 -0.159 0.000 1.022 226 T CA 0.535 62.554 62.100 -0.134 0.000 0.980 226 T CB -0.063 68.760 68.868 -0.075 0.000 1.044 226 T HN 0.561 nan 8.240 nan 0.000 0.501 230 V N 2.572 122.574 119.914 0.148 0.000 2.487 230 V HA 0.243 4.362 4.120 -0.002 0.000 0.298 230 V C -0.402 175.733 176.094 0.068 0.000 1.028 230 V CA -0.724 61.648 62.300 0.121 0.000 0.860 230 V CB 1.652 33.458 31.823 -0.027 0.000 0.991 230 V HN 0.664 nan 8.190 nan 0.000 0.427 231 Y N 4.045 124.191 120.300 -0.257 0.000 2.620 231 Y HA 0.145 4.693 4.550 -0.002 0.000 0.330 231 Y C 1.647 177.186 175.900 -0.602 0.000 1.186 231 Y CA 0.360 57.998 58.100 -0.768 0.000 1.467 231 Y CB 1.339 39.357 38.460 -0.736 0.000 1.262 231 Y HN 0.832 nan 8.280 nan 0.000 0.550 232 T N 1.163 115.195 114.554 -0.870 0.000 3.107 232 T HA 0.078 4.427 4.350 -0.002 0.000 0.249 232 T C 0.363 174.492 174.700 -0.952 0.000 1.096 232 T CA 0.916 62.579 62.100 -0.729 0.000 1.012 232 T CB -0.325 68.226 68.868 -0.528 0.000 0.977 232 T HN 0.916 nan 8.240 nan 0.000 0.527 233 H N -0.334 117.724 119.070 -1.688 0.000 3.270 233 H HA -0.130 4.425 4.556 -0.002 0.000 0.215 233 H C -0.506 174.480 175.328 -0.571 0.000 1.133 233 H CA 1.002 56.282 56.048 -1.280 0.000 1.150 233 H CB -2.339 27.068 29.762 -0.592 0.000 1.166 233 H HN 0.699 nan 8.280 nan 0.000 0.315 234 H N 0.668 119.459 119.070 -0.466 0.000 2.488 234 H HA 0.504 5.059 4.556 -0.002 0.000 0.322 234 H C 0.412 175.641 175.328 -0.164 0.000 1.078 234 H CA 0.137 56.034 56.048 -0.252 0.000 1.260 234 H CB 1.519 31.220 29.762 -0.101 0.000 1.425 234 H HN 0.330 nan 8.280 nan 0.000 0.471 235 S N 2.979 118.529 115.700 -0.250 0.000 2.588 235 S HA 0.664 5.133 4.470 -0.002 0.000 0.275 235 S C -1.402 172.794 174.600 -0.672 0.000 1.130 235 S CA -0.882 57.205 58.200 -0.189 0.000 0.855 235 S CB 1.678 64.883 63.200 0.009 0.000 1.116 235 S HN 0.353 nan 8.310 nan 0.000 0.472 236 F N 1.089 121.048 119.950 0.014 0.000 2.578 236 F HA 0.657 5.183 4.527 -0.002 0.000 0.311 236 F C -2.491 173.347 175.800 0.064 0.000 1.094 236 F CA -2.048 55.987 58.000 0.059 0.000 0.923 236 F CB 2.388 41.477 39.000 0.149 0.000 1.230 236 F HN 0.396 nan 8.300 nan 0.000 0.450 237 P HA 0.133 nan 4.420 nan 0.000 0.275 237 P C -0.235 177.120 177.300 0.092 0.000 1.227 237 P CA -0.211 62.937 63.100 0.079 0.000 0.781 237 P CB 1.813 33.512 31.700 -0.001 0.000 0.906 238 L N 2.816 124.052 121.223 0.022 0.000 2.693 238 L HA 0.351 4.690 4.340 -0.002 0.000 0.235 238 L C 0.859 177.650 176.870 -0.132 0.000 1.127 238 L CA 0.162 55.006 54.840 0.007 0.000 0.914 238 L CB -0.589 41.498 42.059 0.048 0.000 1.193 238 L HN 0.436 nan 8.230 nan 0.000 0.502 239 I N -4.940 115.471 120.570 -0.265 0.000 2.969 239 I HA 0.556 4.725 4.170 -0.002 0.000 0.307 239 I C -2.667 173.127 176.117 -0.539 0.000 1.149 239 I CA -2.364 58.570 61.300 -0.610 0.000 1.008 239 I CB 2.086 39.715 38.000 -0.620 0.000 1.232 239 I HN -0.228 nan 8.210 nan 0.000 0.435 240 P HA 0.221 nan 4.420 nan 0.000 0.263 240 P C -2.485 174.669 177.300 -0.243 0.000 1.195 240 P CA -0.450 62.414 63.100 -0.393 0.000 0.762 240 P CB -0.155 31.322 31.700 -0.373 0.000 0.799 241 P HA 0.021 nan 4.420 nan 0.000 0.264 241 P C 1.088 178.342 177.300 -0.078 0.000 1.193 241 P CA 1.329 64.371 63.100 -0.097 0.000 0.763 241 P CB 0.180 31.840 31.700 -0.066 0.000 0.810 242 G N 3.158 111.922 108.800 -0.060 0.000 2.234 242 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 242 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 242 G C 0.383 175.268 174.900 -0.026 0.000 0.987 242 G CA -0.170 44.909 45.100 -0.035 0.000 0.625 242 G HN 0.616 nan 8.290 nan 0.000 0.532 243 I N 2.667 123.204 120.570 -0.056 0.000 2.815 243 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 243 I C -1.454 174.694 176.117 0.051 0.000 1.209 243 I CA -1.439 59.847 61.300 -0.024 0.000 1.431 243 I CB 0.756 38.682 38.000 -0.124 0.000 1.351 243 I HN -0.046 nan 8.210 nan 0.000 0.585 244 P HA 0.038 nan 4.420 nan 0.000 0.261 244 P C -0.950 176.473 177.300 0.204 0.000 1.203 244 P CA 0.207 63.376 63.100 0.115 0.000 0.767 244 P CB 0.285 32.045 31.700 0.101 0.000 0.785 245 D N 1.024 121.523 120.400 0.166 0.000 2.650 245 D HA 0.102 4.741 4.640 -0.002 0.000 0.265 245 D C 0.297 176.655 176.300 0.095 0.000 1.339 245 D CA -0.273 53.859 54.000 0.220 0.000 0.816 245 D CB -0.121 40.848 40.800 0.282 0.000 1.091 245 D HN 0.188 nan 8.370 nan 0.000 0.483 246 R N 0.653 121.188 120.500 0.059 0.000 2.439 246 R HA 0.417 4.756 4.340 -0.002 0.000 0.310 246 R C -0.760 175.548 176.300 0.013 0.000 0.955 246 R CA -0.787 55.331 56.100 0.030 0.000 0.853 246 R CB 0.589 30.907 30.300 0.031 0.000 1.171 246 R HN 0.126 nan 8.270 nan 0.000 0.449 247 D N 4.260 124.660 120.400 -0.001 0.000 2.371 247 D HA 0.124 4.763 4.640 -0.002 0.000 0.256 247 D C -1.522 174.783 176.300 0.009 0.000 1.193 247 D CA -1.852 52.145 54.000 -0.004 0.000 0.881 247 D CB 1.913 42.707 40.800 -0.010 0.000 1.143 247 D HN 0.317 nan 8.370 nan 0.000 0.473 248 P HA 0.065 nan 4.420 nan 0.000 0.245 248 P C 0.269 177.578 177.300 0.014 0.000 1.212 248 P CA 0.596 63.704 63.100 0.014 0.000 0.774 248 P CB 0.179 31.888 31.700 0.015 0.000 0.999 249 E N -0.921 119.287 120.200 0.014 0.000 2.585 249 E HA 0.337 4.686 4.350 -0.002 0.000 0.206 249 E C 0.871 177.482 176.600 0.018 0.000 1.007 249 E CA 0.219 56.628 56.400 0.015 0.000 1.028 249 E CB -0.646 29.063 29.700 0.015 0.000 1.087 249 E HN 0.111 nan 8.360 nan 0.000 0.455 250 T N -2.881 111.684 114.554 0.018 0.000 3.555 250 T HA 0.365 4.714 4.350 -0.002 0.000 0.290 250 T C 1.826 176.540 174.700 0.023 0.000 0.893 250 T CA 0.681 62.794 62.100 0.022 0.000 1.029 250 T CB 0.419 69.300 68.868 0.023 0.000 1.188 250 T HN 1.313 nan 8.240 nan 0.000 0.526 251 G N 1.938 110.750 108.800 0.020 0.000 2.234 251 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.260 251 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.260 251 G C 0.345 175.261 174.900 0.025 0.000 0.987 251 G CA 1.098 46.211 45.100 0.022 0.000 0.625 251 G HN 0.976 nan 8.290 nan 0.000 0.532 252 K N 0.900 121.316 120.400 0.027 0.000 2.180 252 K HA 0.732 5.051 4.320 -0.002 0.000 0.251 252 K C 1.189 177.800 176.600 0.019 0.000 1.014 252 K CA 0.596 56.902 56.287 0.032 0.000 0.913 252 K CB -0.093 32.431 32.500 0.040 0.000 1.008 252 K HN 1.763 nan 8.250 nan 0.000 0.490 253 G N -0.463 108.352 108.800 0.024 0.000 2.594 253 G HA2 0.414 4.373 3.960 -0.002 0.000 0.243 253 G HA3 0.414 4.373 3.960 -0.002 0.000 0.243 253 G C 0.700 175.573 174.900 -0.045 0.000 1.229 253 G CA -0.456 44.652 45.100 0.014 0.000 0.843 253 G HN 0.582 nan 8.290 nan 0.000 0.578 254 L N -0.105 121.050 121.223 -0.113 0.000 2.554 254 L HA 0.274 4.613 4.340 -0.002 0.000 0.225 254 L C -0.243 176.225 176.870 -0.669 0.000 1.104 254 L CA 0.131 54.748 54.840 -0.372 0.000 0.866 254 L CB -0.017 41.759 42.059 -0.472 0.000 1.047 254 L HN 0.430 nan 8.230 nan 0.000 0.468 255 Y N -0.638 119.671 120.300 0.016 0.000 2.499 255 Y HA 0.550 5.098 4.550 -0.002 0.000 0.347 255 Y C -0.146 175.756 175.900 0.004 0.000 0.987 255 Y CA -0.984 57.125 58.100 0.015 0.000 1.044 255 Y CB 1.535 40.017 38.460 0.037 0.000 1.245 255 Y HN -0.194 nan 8.280 nan 0.000 0.461 256 R N 1.682 122.262 120.500 0.134 0.000 2.500 256 R HA 0.659 4.998 4.340 -0.002 0.000 0.299 256 R C -0.796 175.531 176.300 0.045 0.000 1.038 256 R CA -0.875 55.265 56.100 0.068 0.000 0.903 256 R CB 1.761 32.076 30.300 0.025 0.000 1.177 256 R HN 0.817 nan 8.270 nan 0.000 0.455 257 A N 1.857 124.701 122.820 0.040 0.000 2.520 257 A HA -0.030 4.289 4.320 -0.002 0.000 0.235 257 A C 0.221 177.773 177.584 -0.052 0.000 1.065 257 A CA 0.326 52.370 52.037 0.010 0.000 0.764 257 A CB 0.316 19.328 19.000 0.019 0.000 1.002 257 A HN 0.845 nan 8.150 nan 0.000 0.502 258 D N -0.157 120.184 120.400 -0.098 0.000 3.094 258 D HA 0.346 4.985 4.640 -0.002 0.000 0.267 258 D C -0.158 175.927 176.300 -0.358 0.000 1.542 258 D CA 0.647 54.526 54.000 -0.202 0.000 1.157 258 D CB 0.408 41.096 40.800 -0.186 0.000 1.098 258 D HN 0.355 nan 8.370 nan 0.000 0.340 259 V N -0.172 119.488 119.914 -0.424 0.000 3.078 259 V HA 0.540 4.659 4.120 -0.002 0.000 0.311 259 V C -0.942 174.908 176.094 -0.407 0.000 1.138 259 V CA -0.753 61.065 62.300 -0.804 0.000 1.007 259 V CB 1.915 33.149 31.823 -0.982 0.000 1.045 259 V HN 0.689 nan 8.190 nan 0.000 0.432 260 C N 2.090 121.186 119.300 -0.340 0.000 2.698 260 C HA 1.038 5.497 4.460 -0.002 0.000 0.309 260 C C -0.336 174.765 174.990 0.185 0.000 1.186 260 C CA -0.685 58.349 59.018 0.027 0.000 1.474 260 C CB 0.466 28.279 27.740 0.122 0.000 2.020 260 C HN 1.497 nan 8.230 nan 0.000 0.474 261 A N 2.574 125.500 122.820 0.176 0.000 2.540 261 A HA 0.733 5.052 4.320 -0.002 0.000 0.297 261 A C -1.375 176.289 177.584 0.134 0.000 1.056 261 A CA -0.419 51.758 52.037 0.233 0.000 0.700 261 A CB 0.624 19.793 19.000 0.280 0.000 1.280 261 A HN 0.899 nan 8.150 nan 0.000 0.398 262 L N 1.687 122.987 121.223 0.128 0.000 2.418 262 L HA 0.567 4.905 4.340 -0.002 0.000 0.265 262 L C 1.474 178.372 176.870 0.046 0.000 1.143 262 L CA 0.391 55.251 54.840 0.033 0.000 0.809 262 L CB 1.191 43.283 42.059 0.055 0.000 1.124 262 L HN 0.900 nan 8.230 nan 0.000 0.456 263 T N -1.687 112.857 114.554 -0.015 0.000 2.816 263 T HA 0.158 4.507 4.350 -0.002 0.000 0.282 263 T C 1.109 175.875 174.700 0.110 0.000 0.993 263 T CA -0.306 61.833 62.100 0.065 0.000 0.994 263 T CB 0.242 69.153 68.868 0.072 0.000 1.025 263 T HN 0.409 nan 8.240 nan 0.000 0.529 264 F N 1.797 121.756 119.950 0.015 0.000 2.085 264 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 264 F C 2.552 178.373 175.800 0.036 0.000 1.096 264 F CA 2.525 60.532 58.000 0.012 0.000 1.227 264 F CB -1.012 37.997 39.000 0.016 0.000 0.983 264 F HN 0.701 nan 8.300 nan 0.000 0.482 265 S N -0.682 114.857 115.700 -0.268 0.000 2.453 265 S HA 0.185 4.654 4.470 -0.002 0.000 0.231 265 S C 1.952 176.390 174.600 -0.271 0.000 1.005 265 S CA 0.791 58.756 58.200 -0.393 0.000 0.949 265 S CB -0.617 62.523 63.200 -0.101 0.000 0.774 265 S HN 1.209 nan 8.310 nan 0.000 0.510 266 G N 1.373 110.069 108.800 -0.173 0.000 2.176 266 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.253 266 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.253 266 G C 0.802 175.601 174.900 -0.168 0.000 0.979 266 G CA 0.474 45.465 45.100 -0.181 0.000 0.641 266 G HN 0.545 nan 8.290 nan 0.000 0.530 267 K N -1.055 119.213 120.400 -0.220 0.000 2.365 267 K HA 0.245 4.564 4.320 -0.002 0.000 0.197 267 K C 0.564 176.739 176.600 -0.708 0.000 1.042 267 K CA 0.765 56.774 56.287 -0.464 0.000 0.987 267 K CB 0.177 32.281 32.500 -0.660 0.000 0.779 267 K HN 0.554 nan 8.250 nan 0.000 0.484 271 A N 1.391 124.295 122.820 0.139 0.000 2.587 271 A HA 0.956 5.275 4.320 -0.002 0.000 0.293 271 A C -1.080 176.518 177.584 0.024 0.000 1.087 271 A CA -0.225 51.860 52.037 0.079 0.000 0.692 271 A CB 2.043 21.133 19.000 0.151 0.000 1.291 271 A HN 1.194 nan 8.150 nan 0.000 0.407 272 S N -0.382 115.310 115.700 -0.015 0.000 2.638 272 S HA 0.928 5.397 4.470 -0.002 0.000 0.274 272 S C -0.567 174.027 174.600 -0.010 0.000 1.157 272 S CA 0.093 58.283 58.200 -0.017 0.000 0.826 272 S CB 1.442 64.606 63.200 -0.060 0.000 1.139 272 S HN 2.321 nan 8.310 nan 0.000 0.474 273 S N 0.011 115.727 115.700 0.027 0.000 2.550 273 S HA 0.804 5.273 4.470 -0.002 0.000 0.270 273 S C -1.043 173.596 174.600 0.066 0.000 1.145 273 S CA -1.149 57.082 58.200 0.051 0.000 0.852 273 S CB 1.642 64.903 63.200 0.102 0.000 1.119 273 S HN 1.167 nan 8.310 nan 0.000 0.465 274 R N 0.848 121.378 120.500 0.050 0.000 2.873 274 R HA 0.877 5.216 4.340 -0.002 0.000 0.264 274 R C -0.504 175.847 176.300 0.085 0.000 1.026 274 R CA -0.953 55.153 56.100 0.010 0.000 1.002 274 R CB 1.422 31.657 30.300 -0.108 0.000 1.174 274 R HN 0.827 nan 8.270 nan 0.000 0.488 275 A N 1.019 123.838 122.820 -0.001 0.000 2.295 275 A HA 0.301 4.620 4.320 -0.002 0.000 0.318 275 A C 0.029 177.463 177.584 -0.250 0.000 1.134 275 A CA -0.904 51.053 52.037 -0.135 0.000 0.827 275 A CB 0.722 19.670 19.000 -0.086 0.000 1.136 275 A HN 0.836 nan 8.150 nan 0.000 0.493 276 N N 0.203 118.729 118.700 -0.290 0.000 2.398 276 N HA 0.066 4.805 4.740 -0.002 0.000 0.188 276 N C -0.466 174.955 175.510 -0.149 0.000 1.122 276 N CA 0.755 53.679 53.050 -0.210 0.000 0.866 276 N CB 0.193 38.587 38.487 -0.154 0.000 0.970 276 N HN 0.553 nan 8.380 nan 0.000 0.462 277 K N -0.491 119.817 120.400 -0.152 0.000 2.427 277 K HA 0.278 4.597 4.320 -0.002 0.000 0.252 277 K C -0.070 176.520 176.600 -0.017 0.000 0.931 277 K CA -0.657 55.634 56.287 0.006 0.000 0.793 277 K CB 1.430 33.935 32.500 0.008 0.000 1.211 277 K HN -0.254 nan 8.250 nan 0.000 0.426 278 F N 1.749 121.666 119.950 -0.055 0.000 2.269 278 F HA -0.165 4.361 4.527 -0.002 0.000 0.301 278 F C 2.246 178.034 175.800 -0.021 0.000 1.082 278 F CA 1.090 59.068 58.000 -0.037 0.000 1.360 278 F CB -0.049 38.937 39.000 -0.023 0.000 1.041 278 F HN 0.621 nan 8.300 nan 0.000 0.512 279 E N 0.698 120.988 120.200 0.149 0.000 2.502 279 E HA -0.020 4.329 4.350 -0.002 0.000 0.194 279 E C 0.305 176.934 176.600 0.048 0.000 1.062 279 E CA 0.372 56.824 56.400 0.087 0.000 0.867 279 E CB -0.262 29.483 29.700 0.075 0.000 0.888 279 E HN 0.330 nan 8.360 nan 0.000 0.510 280 L N 1.427 122.663 121.223 0.022 0.000 2.344 280 L HA 0.322 4.661 4.340 -0.002 0.000 0.272 280 L C 0.313 177.182 176.870 -0.002 0.000 1.035 280 L CA -0.946 53.916 54.840 0.037 0.000 0.807 280 L CB 1.625 43.706 42.059 0.036 0.000 1.237 280 L HN -0.103 nan 8.230 nan 0.000 0.442 281 Q N 0.320 120.114 119.800 -0.010 0.000 2.259 281 Q HA 0.410 4.748 4.340 -0.002 0.000 0.249 281 Q C 0.216 176.054 176.000 -0.271 0.000 0.914 281 Q CA -0.381 55.315 55.803 -0.177 0.000 0.904 281 Q CB 1.683 30.246 28.738 -0.291 0.000 1.213 281 Q HN 0.775 nan 8.270 nan 0.000 0.428 282 G N 0.730 109.349 108.800 -0.303 0.000 2.525 282 G HA2 0.452 4.411 3.960 -0.002 0.000 0.287 282 G HA3 0.452 4.411 3.960 -0.002 0.000 0.287 282 G C -1.256 173.276 174.900 -0.613 0.000 1.350 282 G CA -0.156 44.806 45.100 -0.231 0.000 1.039 282 G HN 0.495 nan 8.290 nan 0.000 0.513 283 Y N -1.857 118.425 120.300 -0.030 0.000 2.562 283 Y HA 0.590 5.138 4.550 -0.002 0.000 0.345 283 Y C -0.263 175.610 175.900 -0.045 0.000 1.045 283 Y CA -0.786 57.288 58.100 -0.043 0.000 1.028 283 Y CB 2.539 40.957 38.460 -0.070 0.000 1.297 283 Y HN 0.465 nan 8.280 nan 0.000 0.463 284 I N 1.760 122.413 120.570 0.138 0.000 2.545 284 I HA 0.882 5.051 4.170 -0.002 0.000 0.292 284 I C -1.332 174.840 176.117 0.092 0.000 1.040 284 I CA -0.571 60.773 61.300 0.074 0.000 1.068 284 I CB 1.267 39.259 38.000 -0.013 0.000 1.251 284 I HN 0.763 nan 8.210 nan 0.000 0.424 285 A N 4.613 127.347 122.820 -0.143 0.000 2.469 285 A HA 0.930 5.249 4.320 -0.002 0.000 0.299 285 A C -0.723 176.209 177.584 -1.087 0.000 1.098 285 A CA -0.496 51.141 52.037 -0.667 0.000 0.737 285 A CB 1.739 20.478 19.000 -0.434 0.000 1.312 285 A HN 0.826 nan 8.150 nan 0.000 0.414 286 G N -0.321 107.289 108.800 -1.984 0.000 2.542 286 G HA2 0.692 4.650 3.960 -0.002 0.000 0.311 286 G HA3 0.692 4.650 3.960 -0.002 0.000 0.311 286 G C -1.397 172.719 174.900 -1.306 0.000 1.298 286 G CA -0.417 43.861 45.100 -1.369 0.000 0.973 286 G HN 0.428 nan 8.290 nan 0.000 0.487 287 F N -0.126 119.551 119.950 -0.455 0.000 2.588 287 F HA 0.591 5.117 4.527 -0.002 0.000 0.314 287 F C 0.247 175.918 175.800 -0.215 0.000 1.069 287 F CA -0.960 56.813 58.000 -0.378 0.000 0.931 287 F CB 2.994 41.683 39.000 -0.519 0.000 1.260 287 F HN 0.322 nan 8.300 nan 0.000 0.465 288 K N 2.608 123.001 120.400 -0.011 0.000 2.185 288 K HA 0.719 5.038 4.320 -0.002 0.000 0.269 288 K C -1.590 174.894 176.600 -0.194 0.000 0.987 288 K CA -0.461 55.776 56.287 -0.082 0.000 0.865 288 K CB 0.972 33.455 32.500 -0.028 0.000 1.090 288 K HN 0.644 nan 8.250 nan 0.000 0.450 289 L N 4.621 125.690 121.223 -0.257 0.000 2.313 289 L HA 0.510 4.849 4.340 -0.002 0.000 0.283 289 L C 0.382 177.147 176.870 -0.174 0.000 1.013 289 L CA -1.012 53.701 54.840 -0.212 0.000 0.816 289 L CB 1.603 43.581 42.059 -0.135 0.000 1.236 289 L HN 0.587 nan 8.230 nan 0.000 0.419 290 R N 1.073 121.464 120.500 -0.181 0.000 2.827 290 R HA 0.009 4.348 4.340 -0.002 0.000 0.269 290 R C 0.381 176.613 176.300 -0.114 0.000 1.048 290 R CA -0.561 55.452 56.100 -0.144 0.000 1.173 290 R CB 0.687 30.899 30.300 -0.146 0.000 1.070 290 R HN 0.582 nan 8.270 nan 0.000 0.498 291 D N 0.556 120.920 120.400 -0.061 0.000 2.178 291 D HA -0.134 4.504 4.640 -0.002 0.000 0.201 291 D C 1.745 178.044 176.300 -0.001 0.000 0.980 291 D CA 1.281 55.286 54.000 0.009 0.000 0.842 291 D CB -0.275 40.530 40.800 0.008 0.000 0.948 291 D HN 0.632 nan 8.370 nan 0.000 0.472 292 C N -1.314 117.938 119.300 -0.081 0.000 2.500 292 C HA 0.501 4.960 4.460 -0.002 0.000 0.273 292 C C 1.965 176.808 174.990 -0.245 0.000 1.428 292 C CA 0.290 59.268 59.018 -0.066 0.000 1.766 292 C CB -0.381 27.359 27.740 0.000 0.000 1.817 292 C HN 0.413 nan 8.230 nan 0.000 0.543 293 G N 0.718 109.146 108.800 -0.620 0.000 2.316 293 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.203 293 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.203 293 G C 0.278 174.589 174.900 -0.982 0.000 0.999 293 G CA 0.185 44.648 45.100 -1.062 0.000 0.649 293 G HN 1.045 nan 8.290 nan 0.000 0.489 294 S N 0.523 115.547 115.700 -1.126 0.000 2.589 294 S HA 0.610 5.078 4.470 -0.002 0.000 0.265 294 S C 0.473 174.838 174.600 -0.392 0.000 1.342 294 S CA -0.313 57.338 58.200 -0.915 0.000 1.005 294 S CB 1.261 64.150 63.200 -0.518 0.000 0.909 294 S HN 0.561 nan 8.310 nan 0.000 0.555 295 I N 1.683 122.119 120.570 -0.222 0.000 2.337 295 I HA 0.138 4.307 4.170 -0.002 0.000 0.291 295 I C 1.643 177.655 176.117 -0.175 0.000 1.046 295 I CA -0.117 61.028 61.300 -0.259 0.000 1.324 295 I CB 0.688 38.452 38.000 -0.394 0.000 1.409 295 I HN 0.918 nan 8.210 nan 0.000 0.494 296 E N 7.266 127.361 120.200 -0.175 0.000 2.028 296 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 296 E C 0.081 176.634 176.600 -0.079 0.000 0.988 296 E CA 1.192 57.527 56.400 -0.109 0.000 0.799 296 E CB 0.450 30.089 29.700 -0.103 0.000 0.755 296 E HN 0.704 nan 8.360 nan 0.000 0.447 297 K N -0.764 119.563 120.400 -0.121 0.000 2.642 297 K HA 0.198 4.517 4.320 -0.002 0.000 0.290 297 K C -1.358 175.154 176.600 -0.146 0.000 1.006 297 K CA -0.879 55.360 56.287 -0.081 0.000 0.869 297 K CB 0.841 33.323 32.500 -0.029 0.000 1.499 297 K HN -0.083 nan 8.250 nan 0.000 0.403 298 Q N 1.647 121.374 119.800 -0.122 0.000 2.303 298 Q HA 0.276 4.615 4.340 -0.002 0.000 0.257 298 Q C -0.174 175.664 176.000 -0.271 0.000 0.941 298 Q CA -0.495 55.108 55.803 -0.333 0.000 0.931 298 Q CB 1.086 29.720 28.738 -0.173 0.000 1.215 298 Q HN 0.768 nan 8.270 nan 0.000 0.437 299 L N 4.354 125.367 121.223 -0.350 0.000 2.162 299 L HA 0.183 4.522 4.340 -0.002 0.000 0.205 299 L C 0.198 177.079 176.870 0.017 0.000 1.086 299 L CA 0.452 55.231 54.840 -0.101 0.000 0.778 299 L CB -0.014 42.099 42.059 0.090 0.000 0.928 299 L HN 0.656 nan 8.230 nan 0.000 0.446 300 F N -1.970 117.849 119.950 -0.219 0.000 2.741 300 F HA 0.662 5.188 4.527 -0.002 0.000 0.311 300 F C -1.631 174.067 175.800 -0.169 0.000 1.149 300 F CA -1.695 56.226 58.000 -0.132 0.000 0.930 300 F CB 1.483 40.459 39.000 -0.039 0.000 1.312 300 F HN -0.318 nan 8.300 nan 0.000 0.450 301 L N 2.259 123.595 121.223 0.188 0.000 2.611 301 L HA 0.737 5.076 4.340 -0.002 0.000 0.263 301 L C -1.588 175.434 176.870 0.254 0.000 0.969 301 L CA 0.041 54.942 54.840 0.102 0.000 0.894 301 L CB 1.655 43.689 42.059 -0.041 0.000 1.229 301 L HN 0.814 nan 8.230 nan 0.000 0.416 302 S N 4.492 120.404 115.700 0.353 0.000 2.570 302 S HA 0.786 5.255 4.470 -0.002 0.000 0.286 302 S C -2.826 171.906 174.600 0.220 0.000 1.099 302 S CA -1.230 57.130 58.200 0.265 0.000 0.913 302 S CB 2.182 65.471 63.200 0.148 0.000 1.085 302 S HN 0.405 nan 8.310 nan 0.000 0.480 303 P HA 0.217 nan 4.420 nan 0.000 0.271 303 P C -0.177 177.005 177.300 -0.197 0.000 1.216 303 P CA -0.234 62.706 63.100 -0.267 0.000 0.776 303 P CB 0.244 31.836 31.700 -0.181 0.000 0.881 304 T N 0.500 114.892 114.554 -0.270 0.000 2.881 304 T HA 0.334 4.683 4.350 -0.002 0.000 0.278 304 T C -1.842 172.775 174.700 -0.139 0.000 0.982 304 T CA -1.854 60.145 62.100 -0.167 0.000 0.989 304 T CB 0.194 68.965 68.868 -0.161 0.000 1.058 304 T HN 0.128 nan 8.240 nan 0.000 0.529 305 P HA 0.032 nan 4.420 nan 0.000 0.217 305 P C 0.875 178.125 177.300 -0.083 0.000 1.150 305 P CA 1.048 64.088 63.100 -0.101 0.000 0.832 305 P CB -0.032 31.580 31.700 -0.146 0.000 0.787 306 T N -5.216 109.293 114.554 -0.076 0.000 2.807 306 T HA 0.325 4.674 4.350 -0.002 0.000 0.277 306 T C 1.218 175.841 174.700 -0.127 0.000 1.006 306 T CA 0.042 62.103 62.100 -0.066 0.000 1.006 306 T CB 0.954 69.815 68.868 -0.011 0.000 1.274 306 T HN -0.084 nan 8.240 nan 0.000 0.569 307 S N -1.064 114.532 115.700 -0.175 0.000 2.515 307 S HA 0.292 4.761 4.470 -0.002 0.000 0.231 307 S C 1.986 176.453 174.600 -0.221 0.000 0.987 307 S CA 0.853 58.924 58.200 -0.215 0.000 0.936 307 S CB -1.154 61.839 63.200 -0.344 0.000 0.766 307 S HN 2.162 nan 8.310 nan 0.000 0.528 308 G N 0.699 109.376 108.800 -0.206 0.000 2.253 308 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.251 308 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.251 308 G C 1.354 176.102 174.900 -0.253 0.000 0.998 308 G CA 0.514 45.507 45.100 -0.178 0.000 0.621 308 G HN 1.778 nan 8.290 nan 0.000 0.524 309 G N 0.007 108.560 108.800 -0.412 0.000 2.561 309 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.289 309 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.289 309 G C 0.440 175.001 174.900 -0.564 0.000 1.169 309 G CA 1.177 45.936 45.100 -0.570 0.000 0.980 309 G HN 1.449 nan 8.290 nan 0.000 0.550 310 H N 0.517 119.356 119.070 -0.385 0.000 2.539 310 H HA 0.520 5.075 4.556 -0.002 0.000 0.267 310 H C 2.103 177.234 175.328 -0.330 0.000 0.982 310 H CA 1.157 56.909 56.048 -0.493 0.000 1.146 310 H CB 0.565 29.711 29.762 -1.027 0.000 1.382 310 H HN 0.436 nan 8.280 nan 0.000 0.577 311 S N -0.545 115.060 115.700 -0.159 0.000 3.446 311 S HA 0.108 4.577 4.470 -0.002 0.000 0.177 311 S C 0.352 174.888 174.600 -0.107 0.000 0.834 311 S CA -0.001 58.139 58.200 -0.100 0.000 1.201 311 S CB 0.115 63.271 63.200 -0.074 0.000 0.765 311 S HN 0.411 nan 8.310 nan 0.000 0.761 312 N N 0.446 119.090 118.700 -0.094 0.000 2.818 312 N HA -0.110 4.629 4.740 -0.002 0.000 0.250 312 N C -0.529 174.929 175.510 -0.087 0.000 1.108 312 N CA 0.840 53.837 53.050 -0.089 0.000 0.745 312 N CB -1.739 36.690 38.487 -0.097 0.000 1.104 312 N HN 0.679 nan 8.380 nan 0.000 0.557 313 A N -0.095 122.684 122.820 -0.067 0.000 2.454 313 A HA 0.478 4.797 4.320 -0.002 0.000 0.260 313 A C 0.873 178.438 177.584 -0.032 0.000 1.106 313 A CA 0.072 52.077 52.037 -0.053 0.000 0.780 313 A CB 0.393 19.421 19.000 0.048 0.000 1.044 313 A HN 0.595 nan 8.150 nan 0.000 0.498 314 V N 1.044 120.938 119.914 -0.034 0.000 2.617 314 V HA 0.807 4.926 4.120 -0.002 0.000 0.298 314 V C 0.325 176.480 176.094 0.101 0.000 1.048 314 V CA -0.158 62.141 62.300 -0.002 0.000 0.964 314 V CB 1.547 33.350 31.823 -0.034 0.000 1.004 314 V HN 0.950 nan 8.190 nan 0.000 0.466 315 S N 4.772 120.568 115.700 0.159 0.000 2.496 315 S HA 0.569 5.038 4.470 -0.002 0.000 0.221 315 S C -2.714 172.155 174.600 0.449 0.000 1.260 315 S CA -1.029 57.349 58.200 0.297 0.000 1.181 315 S CB 0.963 64.315 63.200 0.253 0.000 1.136 315 S HN 0.801 nan 8.310 nan 0.000 0.467 316 P HA 0.138 nan 4.420 nan 0.000 0.269 316 P C -0.144 177.148 177.300 -0.014 0.000 1.209 316 P CA -0.420 62.824 63.100 0.241 0.000 0.776 316 P CB 0.334 32.187 31.700 0.256 0.000 0.876 317 C N 5.468 124.545 119.300 -0.371 0.000 2.648 317 C HA 0.150 4.609 4.460 -0.002 0.000 0.415 317 C C -0.965 173.610 174.990 -0.692 0.000 1.366 317 C CA -1.275 57.068 59.018 -1.126 0.000 1.756 317 C CB -0.782 26.406 27.740 -0.921 0.000 2.549 317 C HN 0.541 nan 8.230 nan 0.000 0.597 318 P HA -0.030 nan 4.420 nan 0.000 0.222 318 P C 0.816 177.640 177.300 -0.794 0.000 1.147 318 P CA 1.497 64.108 63.100 -0.816 0.000 0.790 318 P CB 0.025 31.105 31.700 -1.033 0.000 0.780 319 W N -1.497 119.640 121.300 -0.272 0.000 3.008 319 W HA 0.470 5.129 4.660 -0.002 0.000 0.355 319 W C 0.346 176.231 176.519 -1.056 0.000 1.095 319 W CA -0.062 56.855 57.345 -0.712 0.000 1.738 319 W CB -0.133 29.065 29.460 -0.436 0.000 1.091 319 W HN -0.096 nan 8.180 nan 0.000 0.574 320 S N 0.329 115.823 115.700 -0.345 0.000 2.543 320 S HA 0.215 4.684 4.470 -0.002 0.000 0.273 320 S C -0.008 174.651 174.600 0.098 0.000 1.152 320 S CA -0.365 57.782 58.200 -0.087 0.000 0.910 320 S CB 1.419 64.610 63.200 -0.014 0.000 1.105 320 S HN -0.178 nan 8.310 nan 0.000 0.465 321 D N 2.276 122.824 120.400 0.246 0.000 2.264 321 D HA -0.022 4.617 4.640 -0.002 0.000 0.208 321 D C 1.595 177.986 176.300 0.151 0.000 0.966 321 D CA 0.916 55.073 54.000 0.262 0.000 0.864 321 D CB 0.100 41.120 40.800 0.366 0.000 0.933 321 D HN 0.808 nan 8.370 nan 0.000 0.499 322 E N -1.079 119.056 120.200 -0.108 0.000 2.160 322 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 322 E C 0.005 176.213 176.600 -0.652 0.000 0.991 322 E CA 0.811 56.909 56.400 -0.503 0.000 0.810 322 E CB 0.286 29.433 29.700 -0.921 0.000 0.742 322 E HN 0.252 nan 8.360 nan 0.000 0.466 326 I N 1.146 121.747 120.570 0.052 0.000 2.722 326 I HA 0.778 4.947 4.170 -0.002 0.000 0.295 326 I C -0.376 175.750 176.117 0.016 0.000 1.161 326 I CA -0.100 61.204 61.300 0.008 0.000 1.032 326 I CB 2.480 40.460 38.000 -0.033 0.000 1.244 326 I HN 1.082 nan 8.210 nan 0.000 0.421 327 T N 2.411 116.949 114.554 -0.026 0.000 2.908 327 T HA 0.653 5.002 4.350 -0.002 0.000 0.290 327 T C -1.177 173.493 174.700 -0.049 0.000 1.034 327 T CA -0.695 61.376 62.100 -0.049 0.000 1.010 327 T CB 1.945 70.717 68.868 -0.161 0.000 1.068 327 T HN 0.687 nan 8.240 nan 0.000 0.481 328 D N 0.479 120.860 120.400 -0.031 0.000 2.661 328 D HA 0.245 4.884 4.640 -0.002 0.000 0.228 328 D C -1.114 175.162 176.300 -0.041 0.000 1.183 328 D CA -0.622 53.358 54.000 -0.033 0.000 0.844 328 D CB 2.234 43.051 40.800 0.029 0.000 1.555 328 D HN 0.645 nan 8.370 nan 0.000 0.453 329 D N 0.128 120.498 120.400 -0.050 0.000 2.623 329 D HA -0.015 4.624 4.640 -0.002 0.000 0.252 329 D C 0.825 177.164 176.300 0.064 0.000 1.294 329 D CA -0.155 53.852 54.000 0.012 0.000 0.824 329 D CB 0.670 41.497 40.800 0.045 0.000 1.070 329 D HN 0.550 nan 8.370 nan 0.000 0.487 330 Q N 0.744 120.562 119.800 0.030 0.000 2.107 330 Q HA 0.010 4.349 4.340 -0.002 0.000 0.195 330 Q C 1.241 177.371 176.000 0.216 0.000 0.964 330 Q CA 0.948 56.815 55.803 0.106 0.000 0.833 330 Q CB 0.391 29.073 28.738 -0.093 0.000 0.910 330 Q HN 0.193 nan 8.270 nan 0.000 0.465 331 E N -1.539 118.768 120.200 0.177 0.000 2.413 331 E HA 0.181 4.530 4.350 -0.002 0.000 0.203 331 E C -0.003 176.574 176.600 -0.038 0.000 0.957 331 E CA 0.376 56.857 56.400 0.135 0.000 0.950 331 E CB 1.273 31.154 29.700 0.303 0.000 0.957 331 E HN 0.535 nan 8.360 nan 0.000 0.497 332 G N 1.578 110.404 108.800 0.044 0.000 2.207 332 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 332 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 332 G C -0.729 174.203 174.900 0.052 0.000 1.053 332 G CA -0.329 44.835 45.100 0.106 0.000 0.764 332 G HN 0.051 nan 8.290 nan 0.000 0.495 333 W N -0.667 120.724 121.300 0.152 0.000 2.448 333 W HA 0.769 5.428 4.660 -0.002 0.000 0.339 333 W C 0.278 176.873 176.519 0.126 0.000 1.124 333 W CA -1.167 56.251 57.345 0.122 0.000 1.262 333 W CB 1.271 30.760 29.460 0.048 0.000 1.251 333 W HN 0.125 nan 8.180 nan 0.000 0.597 334 L N 3.452 124.909 121.223 0.390 0.000 2.345 334 L HA 0.473 4.812 4.340 -0.002 0.000 0.274 334 L C -0.694 176.281 176.870 0.175 0.000 0.999 334 L CA -0.331 54.637 54.840 0.213 0.000 0.849 334 L CB 0.628 42.791 42.059 0.173 0.000 1.220 334 L HN 0.602 nan 8.230 nan 0.000 0.422 335 E N 5.188 125.465 120.200 0.128 0.000 2.221 335 E HA 0.571 4.920 4.350 -0.002 0.000 0.268 335 E C -0.954 175.652 176.600 0.010 0.000 0.933 335 E CA -0.820 55.609 56.400 0.048 0.000 0.809 335 E CB 3.080 32.836 29.700 0.093 0.000 1.190 335 E HN 0.541 nan 8.360 nan 0.000 0.406 336 I N 2.509 122.988 120.570 -0.152 0.000 2.466 336 I HA 0.303 4.472 4.170 -0.002 0.000 0.289 336 I C -1.220 174.795 176.117 -0.171 0.000 1.026 336 I CA -0.727 60.490 61.300 -0.139 0.000 1.078 336 I CB 0.896 38.599 38.000 -0.494 0.000 1.249 336 I HN 0.434 nan 8.210 nan 0.000 0.429 337 Y N 4.534 124.831 120.300 -0.004 0.000 2.528 337 Y HA 0.590 5.139 4.550 -0.002 0.000 0.335 337 Y C 0.153 176.100 175.900 0.078 0.000 1.093 337 Y CA -0.832 57.263 58.100 -0.009 0.000 1.134 337 Y CB 1.436 39.825 38.460 -0.118 0.000 1.253 337 Y HN 0.422 nan 8.280 nan 0.000 0.478 338 R N 1.748 122.259 120.500 0.019 0.000 2.589 338 R HA 0.268 4.607 4.340 -0.002 0.000 0.293 338 R C -1.598 174.605 176.300 -0.161 0.000 0.963 338 R CA -0.624 55.366 56.100 -0.184 0.000 0.905 338 R CB 1.020 31.075 30.300 -0.408 0.000 1.144 338 R HN 0.919 nan 8.270 nan 0.000 0.459 339 W N 6.087 127.207 121.300 -0.300 0.000 2.294 339 W HA 0.338 4.997 4.660 -0.002 0.000 0.314 339 W C -1.238 175.175 176.519 -0.177 0.000 1.044 339 W CA -0.923 56.323 57.345 -0.164 0.000 1.284 339 W CB 1.255 30.704 29.460 -0.018 0.000 1.231 339 W HN 0.372 nan 8.180 nan 0.000 0.419 340 K N 5.454 125.656 120.400 -0.331 0.000 2.535 340 K HA 0.194 4.513 4.320 -0.002 0.000 0.250 340 K C -0.207 176.189 176.600 -0.339 0.000 0.948 340 K CA -0.250 55.864 56.287 -0.288 0.000 0.796 340 K CB 0.985 33.468 32.500 -0.028 0.000 1.216 340 K HN 0.494 nan 8.250 nan 0.000 0.432 341 D N 3.986 124.178 120.400 -0.348 0.000 2.751 341 D HA -0.212 4.427 4.640 -0.002 0.000 0.233 341 D C -0.855 175.211 176.300 -0.391 0.000 1.149 341 D CA 1.672 55.528 54.000 -0.240 0.000 0.682 341 D CB -0.832 39.949 40.800 -0.031 0.000 1.068 341 D HN 0.897 nan 8.370 nan 0.000 0.429 342 E N -2.200 117.410 120.200 -0.983 0.000 2.476 342 E HA -0.259 4.090 4.350 -0.002 0.000 0.251 342 E C -0.274 175.651 176.600 -1.124 0.000 1.130 342 E CA 0.732 56.293 56.400 -1.399 0.000 0.736 342 E CB -1.375 27.952 29.700 -0.621 0.000 1.298 342 E HN 0.472 nan 8.360 nan 0.000 0.400 343 F N -0.475 119.059 119.950 -0.693 0.000 2.588 343 F HA 0.523 5.049 4.527 -0.002 0.000 0.310 343 F C -0.159 175.649 175.800 0.012 0.000 1.082 343 F CA -1.135 56.765 58.000 -0.166 0.000 0.929 343 F CB 1.377 40.313 39.000 -0.107 0.000 1.254 343 F HN -0.083 nan 8.300 nan 0.000 0.455 344 L N 4.123 125.509 121.223 0.271 0.000 2.317 344 L HA 0.525 4.864 4.340 -0.002 0.000 0.281 344 L C -0.756 176.235 176.870 0.202 0.000 1.024 344 L CA -0.251 54.707 54.840 0.196 0.000 0.810 344 L CB 0.903 42.891 42.059 -0.118 0.000 1.240 344 L HN 0.638 nan 8.230 nan 0.000 0.427 345 H N 3.606 122.810 119.070 0.223 0.000 2.865 345 H HA 0.402 4.957 4.556 -0.002 0.000 0.362 345 H C -1.019 174.357 175.328 0.079 0.000 1.114 345 H CA -1.072 55.067 56.048 0.152 0.000 1.208 345 H CB 1.156 30.951 29.762 0.055 0.000 1.727 345 H HN 0.608 nan 8.280 nan 0.000 0.534 346 R N 2.153 122.618 120.500 -0.057 0.000 2.537 346 R HA 0.169 4.508 4.340 -0.002 0.000 0.280 346 R C 0.421 176.638 176.300 -0.139 0.000 1.058 346 R CA 0.464 56.192 56.100 -0.620 0.000 1.057 346 R CB 0.813 30.642 30.300 -0.785 0.000 0.973 346 R HN 0.625 nan 8.270 nan 0.000 0.438 347 V N 0.255 120.103 119.914 -0.110 0.000 3.539 347 V HA 0.534 4.653 4.120 -0.002 0.000 0.262 347 V C 0.153 176.274 176.094 0.045 0.000 1.381 347 V CA 0.583 62.939 62.300 0.093 0.000 1.060 347 V CB 0.230 32.236 31.823 0.305 0.000 0.842 347 V HN 0.738 nan 8.190 nan 0.000 0.445 348 A N 1.050 123.830 122.820 -0.067 0.000 2.597 348 A HA 0.925 5.244 4.320 -0.002 0.000 0.292 348 A C -0.742 176.798 177.584 -0.074 0.000 1.057 348 A CA -0.430 51.597 52.037 -0.017 0.000 0.674 348 A CB 1.576 20.647 19.000 0.118 0.000 1.278 348 A HN 0.874 nan 8.150 nan 0.000 0.416 349 R N -0.697 119.813 120.500 0.017 0.000 2.709 349 R HA 0.802 5.141 4.340 -0.002 0.000 0.270 349 R C -2.187 174.263 176.300 0.251 0.000 1.038 349 R CA -0.683 55.477 56.100 0.100 0.000 0.872 349 R CB 1.361 31.669 30.300 0.013 0.000 1.259 349 R HN 1.709 nan 8.270 nan 0.000 0.473 350 V N 0.744 120.864 119.914 0.344 0.000 3.012 350 V HA 0.618 4.737 4.120 -0.002 0.000 0.307 350 V C -1.326 174.788 176.094 0.033 0.000 1.166 350 V CA -0.858 61.564 62.300 0.203 0.000 0.974 350 V CB 2.341 34.187 31.823 0.038 0.000 1.040 350 V HN 0.836 nan 8.190 nan 0.000 0.428 351 R N 5.426 125.682 120.500 -0.406 0.000 2.460 351 R HA 0.670 5.009 4.340 -0.002 0.000 0.303 351 R C -1.204 174.720 176.300 -0.626 0.000 0.968 351 R CA -0.684 54.889 56.100 -0.879 0.000 0.889 351 R CB 1.406 30.762 30.300 -1.574 0.000 1.123 351 R HN 0.764 nan 8.270 nan 0.000 0.455 352 I N 6.927 127.068 120.570 -0.716 0.000 2.405 352 I HA 0.260 4.428 4.170 -0.002 0.000 0.280 352 I C -1.795 173.964 176.117 -0.597 0.000 1.027 352 I CA -2.375 58.396 61.300 -0.882 0.000 1.161 352 I CB 2.002 38.860 38.000 -1.903 0.000 1.300 352 I HN 0.470 nan 8.210 nan 0.000 0.463 353 P HA -0.105 nan 4.420 nan 0.000 0.247 353 P C -0.018 177.202 177.300 -0.133 0.000 1.215 353 P CA 1.065 64.035 63.100 -0.218 0.000 0.752 353 P CB -0.044 31.554 31.700 -0.170 0.000 0.927 354 E N -0.086 120.019 120.200 -0.157 0.000 2.250 354 E HA 0.304 4.653 4.350 -0.002 0.000 0.269 354 E C -2.372 174.283 176.600 0.091 0.000 1.018 354 E CA -2.685 53.709 56.400 -0.009 0.000 0.873 354 E CB -0.188 29.536 29.700 0.040 0.000 1.134 354 E HN 0.011 nan 8.360 nan 0.000 0.403 355 P HA 0.021 nan 4.420 nan 0.000 0.263 355 P C 0.588 178.007 177.300 0.199 0.000 1.195 355 P CA 0.824 64.010 63.100 0.142 0.000 0.762 355 P CB 0.226 31.995 31.700 0.115 0.000 0.799 356 G N 2.732 111.667 108.800 0.225 0.000 2.180 356 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.263 356 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.263 356 G C 0.102 175.136 174.900 0.224 0.000 0.989 356 G CA -0.300 44.969 45.100 0.281 0.000 0.692 356 G HN 0.542 nan 8.290 nan 0.000 0.526 357 F N 1.507 121.484 119.950 0.046 0.000 2.538 357 F HA 0.482 5.008 4.527 -0.002 0.000 0.371 357 F C 0.984 176.756 175.800 -0.047 0.000 1.087 357 F CA 1.495 59.457 58.000 -0.065 0.000 1.250 357 F CB 0.642 39.469 39.000 -0.289 0.000 1.110 357 F HN 1.178 nan 8.300 nan 0.000 0.570 361 A N 1.410 124.103 122.820 -0.211 0.000 2.350 361 A HA 0.807 5.126 4.320 -0.002 0.000 0.324 361 A C -0.042 177.419 177.584 -0.206 0.000 1.118 361 A CA -0.861 51.043 52.037 -0.223 0.000 0.783 361 A CB 0.634 19.487 19.000 -0.245 0.000 1.236 361 A HN 0.724 nan 8.150 nan 0.000 0.457 362 I N -2.300 118.165 120.570 -0.175 0.000 2.608 362 I HA 0.684 4.853 4.170 -0.002 0.000 0.295 362 I C -1.438 174.833 176.117 0.257 0.000 1.049 362 I CA -0.985 60.333 61.300 0.030 0.000 1.063 362 I CB 1.713 39.646 38.000 -0.112 0.000 1.248 362 I HN 0.665 nan 8.210 nan 0.000 0.424 363 W N 4.426 125.961 121.300 0.391 0.000 2.338 363 W HA 0.474 5.133 4.660 -0.002 0.000 0.307 363 W C -0.765 176.135 176.519 0.636 0.000 1.167 363 W CA -0.274 57.347 57.345 0.460 0.000 1.208 363 W CB 0.625 30.204 29.460 0.199 0.000 1.228 363 W HN 0.427 nan 8.180 nan 0.000 0.499 364 Y N 4.670 125.378 120.300 0.680 0.000 2.350 364 Y HA 0.392 4.941 4.550 -0.002 0.000 0.338 364 Y C 0.020 176.223 175.900 0.505 0.000 0.961 364 Y CA -0.575 57.702 58.100 0.295 0.000 1.100 364 Y CB 0.682 39.254 38.460 0.187 0.000 1.179 364 Y HN 0.607 nan 8.280 nan 0.000 0.454 365 D N 0.000 120.579 120.400 0.298 0.000 6.856 365 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 365 D CA 0.000 54.208 54.000 0.346 0.000 0.868 365 D CB 0.000 41.207 40.800 0.678 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683