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_E 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 0.000 177.040 177.300 -0.433 0.000 1.155 1 P CA 0.000 62.972 63.100 -0.213 0.000 0.800 1 P CB 0.000 31.602 31.700 -0.163 0.000 0.726 2 L N 1.555 122.524 121.223 -0.423 0.000 2.325 2 L HA 0.584 4.914 4.340 -0.016 0.000 0.279 2 L C 0.024 176.506 176.870 -0.647 0.000 1.054 2 L CA -0.710 53.856 54.840 -0.456 0.000 0.804 2 L CB 0.692 42.635 42.059 -0.192 0.000 1.200 2 L HN 0.380 nan 8.230 nan 0.000 0.436 3 H N 0.553 119.528 119.070 -0.159 0.000 2.834 3 H HA 0.573 5.119 4.556 -0.017 0.000 0.369 3 H C -1.192 173.994 175.328 -0.237 0.000 1.174 3 H CA -0.776 55.329 56.048 0.094 0.000 1.165 3 H CB 2.149 32.158 29.762 0.411 0.000 1.820 3 H HN 0.546 nan 8.280 nan 0.000 0.558 4 H N 0.016 119.373 119.070 0.479 0.000 2.806 4 H HA 0.498 5.044 4.556 -0.016 0.000 0.367 4 H C -0.713 174.769 175.328 0.257 0.000 1.136 4 H CA -0.502 55.729 56.048 0.306 0.000 1.178 4 H CB 1.641 31.553 29.762 0.249 0.000 1.718 4 H HN 0.218 nan 8.280 nan 0.000 0.540 8 G N 0.985 109.787 108.800 0.003 0.000 2.938 8 G HA2 0.912 4.862 3.960 -0.016 0.000 0.258 8 G HA3 0.912 4.862 3.960 -0.016 0.000 0.258 8 G C -0.959 173.990 174.900 0.081 0.000 1.356 8 G CA -0.103 45.043 45.100 0.078 0.000 1.052 8 G HN 0.794 nan 8.290 nan 0.000 0.550 9 T N -3.852 110.785 114.554 0.139 0.000 2.896 9 T HA 0.323 4.663 4.350 -0.016 0.000 0.297 9 T C 0.122 174.952 174.700 0.216 0.000 1.108 9 T CA -0.664 61.537 62.100 0.168 0.000 1.004 9 T CB 1.965 70.983 68.868 0.250 0.000 1.159 9 T HN 0.712 nan 8.240 nan 0.000 0.499 10 W N 1.543 122.858 121.300 0.024 0.000 2.770 10 W HA 0.223 4.873 4.660 -0.017 0.000 0.256 10 W C -0.613 175.907 176.519 0.002 0.000 1.291 10 W CA 0.227 57.572 57.345 -0.000 0.000 1.396 10 W CB 0.223 29.660 29.460 -0.040 0.000 1.114 10 W HN 0.648 nan 8.180 nan 0.000 0.637 11 T N 0.609 115.208 114.554 0.076 0.000 2.896 11 T HA 0.353 4.693 4.350 -0.016 0.000 0.297 11 T C -2.623 172.091 174.700 0.024 0.000 1.108 11 T CA -1.100 60.992 62.100 -0.013 0.000 1.004 11 T CB 2.346 71.274 68.868 0.100 0.000 1.159 11 T HN -0.405 nan 8.240 nan 0.000 0.499 12 P HA 0.303 nan 4.420 nan 0.000 0.274 12 P C -2.516 174.810 177.300 0.043 0.000 1.246 12 P CA -1.286 61.819 63.100 0.007 0.000 0.795 12 P CB -0.106 31.583 31.700 -0.019 0.000 1.006 13 P HA 0.111 nan 4.420 nan 0.000 0.279 13 P C 0.023 177.344 177.300 0.035 0.000 1.239 13 P CA -0.009 63.106 63.100 0.026 0.000 0.789 13 P CB 0.554 32.267 31.700 0.021 0.000 0.933 14 G N 1.602 110.405 108.800 0.004 0.000 2.432 14 G HA2 0.457 4.407 3.960 -0.016 0.000 0.239 14 G HA3 0.457 4.407 3.960 -0.016 0.000 0.239 14 G C -0.557 174.317 174.900 -0.043 0.000 1.291 14 G CA 0.057 45.155 45.100 -0.003 0.000 0.863 14 G HN 0.771 nan 8.290 nan 0.000 0.560 15 A N 1.591 124.369 122.820 -0.069 0.000 2.594 15 A HA 0.599 4.909 4.320 -0.016 0.000 0.296 15 A C -0.947 176.456 177.584 -0.301 0.000 1.056 15 A CA -0.650 51.232 52.037 -0.259 0.000 0.693 15 A CB 0.910 19.649 19.000 -0.435 0.000 1.278 15 A HN 0.700 nan 8.150 nan 0.000 0.408 16 I N 1.650 121.965 120.570 -0.426 0.000 2.362 16 I HA 0.456 4.616 4.170 -0.016 0.000 0.289 16 I C -1.203 174.697 176.117 -0.362 0.000 0.994 16 I CA -0.325 60.792 61.300 -0.305 0.000 1.158 16 I CB 1.269 39.042 38.000 -0.378 0.000 1.315 16 I HN 0.536 nan 8.210 nan 0.000 0.451 17 F N 3.426 123.363 119.950 -0.021 0.000 2.421 17 F HA 0.396 4.913 4.527 -0.017 0.000 0.337 17 F C 0.622 176.418 175.800 -0.008 0.000 1.105 17 F CA -0.528 57.470 58.000 -0.003 0.000 1.049 17 F CB 1.656 40.689 39.000 0.056 0.000 1.139 17 F HN 0.243 nan 8.300 nan 0.000 0.479 18 T N 3.501 118.135 114.554 0.133 0.000 2.788 18 T HA 0.503 4.843 4.350 -0.016 0.000 0.296 18 T C -0.391 174.383 174.700 0.124 0.000 1.009 18 T CA -0.505 61.656 62.100 0.102 0.000 0.949 18 T CB 0.903 69.798 68.868 0.045 0.000 0.946 18 T HN 0.231 nan 8.240 nan 0.000 0.453 19 V N 3.959 123.942 119.914 0.115 0.000 2.532 19 V HA 0.456 4.566 4.120 -0.016 0.000 0.295 19 V C 0.110 176.242 176.094 0.064 0.000 1.041 19 V CA -0.819 61.526 62.300 0.076 0.000 0.926 19 V CB 1.817 33.665 31.823 0.041 0.000 0.992 19 V HN 0.788 nan 8.190 nan 0.000 0.457 20 Q N 3.046 122.864 119.800 0.030 0.000 2.282 20 Q HA 0.530 4.860 4.340 -0.016 0.000 0.260 20 Q C -1.777 174.230 176.000 0.011 0.000 0.964 20 Q CA -0.587 55.160 55.803 -0.093 0.000 0.880 20 Q CB 1.644 30.333 28.738 -0.082 0.000 1.286 20 Q HN 0.644 nan 8.270 nan 0.000 0.445 21 F N 4.156 124.001 119.950 -0.175 0.000 2.460 21 F HA 0.334 4.851 4.527 -0.017 0.000 0.341 21 F C -1.193 174.556 175.800 -0.085 0.000 1.130 21 F CA -1.271 56.673 58.000 -0.093 0.000 0.962 21 F CB 1.467 40.441 39.000 -0.043 0.000 1.171 21 F HN 0.498 nan 8.300 nan 0.000 0.436 22 D N 5.146 125.193 120.400 -0.588 0.000 2.380 22 D HA 0.100 4.731 4.640 -0.016 0.000 0.230 22 D C 0.400 176.117 176.300 -0.972 0.000 1.154 22 D CA -0.080 53.559 54.000 -0.601 0.000 0.859 22 D CB 0.938 41.564 40.800 -0.291 0.000 1.045 22 D HN 0.701 nan 8.370 nan 0.000 0.495 23 D N 2.073 121.918 120.400 -0.925 0.000 2.352 23 D HA -0.072 4.558 4.640 -0.016 0.000 0.232 23 D C 0.938 177.119 176.300 -0.198 0.000 1.055 23 D CA 0.555 54.105 54.000 -0.749 0.000 0.891 23 D CB 0.255 40.833 40.800 -0.369 0.000 0.897 23 D HN 0.469 nan 8.370 nan 0.000 0.529 24 E N -0.206 119.887 120.200 -0.177 0.000 2.256 24 E HA 0.136 4.476 4.350 -0.016 0.000 0.198 24 E C 1.509 178.089 176.600 -0.033 0.000 0.908 24 E CA 0.098 56.471 56.400 -0.045 0.000 0.915 24 E CB 0.371 30.043 29.700 -0.046 0.000 0.890 24 E HN 0.072 nan 8.360 nan 0.000 0.484 25 K N 0.468 120.820 120.400 -0.080 0.000 2.379 25 K HA 0.178 4.488 4.320 -0.016 0.000 0.194 25 K C -0.071 176.523 176.600 -0.011 0.000 1.031 25 K CA 0.105 56.370 56.287 -0.037 0.000 1.037 25 K CB 0.502 32.974 32.500 -0.046 0.000 0.824 25 K HN 0.058 nan 8.250 nan 0.000 0.516 26 L N 2.423 123.617 121.223 -0.050 0.000 3.632 26 L HA -0.219 4.111 4.340 -0.016 0.000 0.510 26 L C -0.242 176.701 176.870 0.123 0.000 1.299 26 L CA 0.457 55.343 54.840 0.077 0.000 0.829 26 L CB -2.277 39.882 42.059 0.167 0.000 1.559 26 L HN 0.346 nan 8.230 nan 0.000 0.857 27 T N -3.572 111.028 114.554 0.076 0.000 2.887 27 T HA 0.766 5.106 4.350 -0.016 0.000 0.292 27 T C -0.362 174.439 174.700 0.169 0.000 1.087 27 T CA -0.752 61.410 62.100 0.104 0.000 1.009 27 T CB 2.696 71.585 68.868 0.035 0.000 1.203 27 T HN 0.154 nan 8.240 nan 0.000 0.518 28 C N 1.041 120.418 119.300 0.128 0.000 2.626 28 C HA 1.039 5.489 4.460 -0.016 0.000 0.310 28 C C 0.031 175.057 174.990 0.060 0.000 1.191 28 C CA -0.363 58.724 59.018 0.116 0.000 1.517 28 C CB 0.707 28.510 27.740 0.104 0.000 2.102 28 C HN 1.383 nan 8.230 nan 0.000 0.479 29 K N 1.978 122.403 120.400 0.041 0.000 2.525 29 K HA 0.744 5.054 4.320 -0.016 0.000 0.254 29 K C -1.264 175.347 176.600 0.017 0.000 0.934 29 K CA -0.543 55.755 56.287 0.019 0.000 0.802 29 K CB 1.289 33.797 32.500 0.013 0.000 1.295 29 K HN 0.776 nan 8.250 nan 0.000 0.433 30 L N 3.532 124.754 121.223 -0.002 0.000 2.319 30 L HA 0.544 4.874 4.340 -0.016 0.000 0.280 30 L C 0.848 177.733 176.870 0.025 0.000 1.099 30 L CA -0.175 54.670 54.840 0.008 0.000 0.828 30 L CB 0.390 42.432 42.059 -0.029 0.000 1.150 30 L HN 0.829 nan 8.230 nan 0.000 0.442 31 I N 0.875 121.474 120.570 0.048 0.000 4.154 31 I HA 0.515 4.675 4.170 -0.016 0.000 0.334 31 I C -0.175 175.955 176.117 0.022 0.000 1.371 31 I CA -0.327 60.997 61.300 0.039 0.000 1.110 31 I CB 0.150 38.191 38.000 0.067 0.000 1.085 31 I HN 0.554 nan 8.210 nan 0.000 0.398 32 K N 1.870 122.283 120.400 0.022 0.000 2.592 32 K HA 0.391 4.701 4.320 -0.016 0.000 0.259 32 K C -1.512 175.045 176.600 -0.072 0.000 0.937 32 K CA -0.440 55.833 56.287 -0.025 0.000 0.874 32 K CB 1.475 33.951 32.500 -0.040 0.000 1.339 32 K HN 0.236 nan 8.250 nan 0.000 0.425 33 R N 3.022 123.432 120.500 -0.150 0.000 2.310 33 R HA 0.444 4.774 4.340 -0.016 0.000 0.316 33 R C -1.030 175.079 176.300 -0.318 0.000 1.004 33 R CA -0.332 55.545 56.100 -0.372 0.000 0.900 33 R CB 1.059 31.178 30.300 -0.303 0.000 1.152 33 R HN 0.624 nan 8.270 nan 0.000 0.513 34 T N 3.551 117.899 114.554 -0.343 0.000 2.729 34 T HA 0.069 4.409 4.350 -0.016 0.000 0.296 34 T C -0.252 174.304 174.700 -0.240 0.000 0.928 34 T CA -0.217 61.745 62.100 -0.231 0.000 1.045 34 T CB 0.984 69.738 68.868 -0.190 0.000 0.902 34 T HN 0.525 nan 8.240 nan 0.000 0.500 35 E N 3.533 123.641 120.200 -0.152 0.000 2.373 35 E HA 0.411 4.751 4.350 -0.016 0.000 0.267 35 E C -0.156 176.412 176.600 -0.053 0.000 1.032 35 E CA -0.376 55.956 56.400 -0.115 0.000 0.889 35 E CB 0.488 30.145 29.700 -0.072 0.000 0.984 35 E HN 0.659 nan 8.360 nan 0.000 0.425 36 I N 0.008 120.549 120.570 -0.049 0.000 3.174 36 I HA 0.516 4.676 4.170 -0.016 0.000 0.313 36 I C -2.562 173.527 176.117 -0.045 0.000 1.155 36 I CA -3.183 58.119 61.300 0.003 0.000 0.977 36 I CB 1.812 39.849 38.000 0.062 0.000 1.248 36 I HN 0.290 nan 8.210 nan 0.000 0.453 37 P HA -0.065 nan 4.420 nan 0.000 0.252 37 P C 0.823 178.096 177.300 -0.046 0.000 1.136 37 P CA 1.196 64.248 63.100 -0.081 0.000 0.778 37 P CB 0.470 32.091 31.700 -0.131 0.000 0.722 38 Q N 4.141 123.923 119.800 -0.031 0.000 2.224 38 Q HA -0.262 4.068 4.340 -0.016 0.000 0.213 38 Q C 1.242 177.226 176.000 -0.027 0.000 0.998 38 Q CA 2.318 58.106 55.803 -0.024 0.000 0.895 38 Q CB -1.221 27.507 28.738 -0.018 0.000 0.926 38 Q HN 0.708 nan 8.270 nan 0.000 0.417 39 D N -1.568 118.812 120.400 -0.033 0.000 2.427 39 D HA 0.115 4.745 4.640 -0.016 0.000 0.224 39 D C -0.208 176.061 176.300 -0.051 0.000 1.157 39 D CA 0.157 54.132 54.000 -0.042 0.000 0.828 39 D CB 0.174 40.950 40.800 -0.040 0.000 0.974 39 D HN 0.720 nan 8.370 nan 0.000 0.498 40 E N 1.776 121.949 120.200 -0.044 0.000 3.582 40 E HA 0.177 4.517 4.350 -0.016 0.000 0.217 40 E C -2.410 174.180 176.600 -0.017 0.000 1.092 40 E CA -1.669 54.708 56.400 -0.039 0.000 1.365 40 E CB 1.046 30.725 29.700 -0.034 0.000 1.278 40 E HN 0.279 nan 8.360 nan 0.000 0.439 41 P HA 0.017 nan 4.420 nan 0.000 0.269 41 P C -0.145 177.164 177.300 0.015 0.000 1.209 41 P CA 0.294 63.394 63.100 -0.000 0.000 0.776 41 P CB 1.074 32.772 31.700 -0.004 0.000 0.876 42 I N 2.457 123.050 120.570 0.038 0.000 2.306 42 I HA 0.043 4.203 4.170 -0.016 0.000 0.288 42 I C 1.601 177.789 176.117 0.118 0.000 1.036 42 I CA -0.152 61.188 61.300 0.066 0.000 1.221 42 I CB 0.822 38.832 38.000 0.018 0.000 1.385 42 I HN 0.337 nan 8.210 nan 0.000 0.472 43 S N 5.677 121.492 115.700 0.192 0.000 2.527 43 S HA 0.056 4.516 4.470 -0.016 0.000 0.222 43 S C 0.174 175.041 174.600 0.446 0.000 0.985 43 S CA -0.150 58.247 58.200 0.329 0.000 0.921 43 S CB 0.343 63.796 63.200 0.421 0.000 0.772 43 S HN 0.772 nan 8.310 nan 0.000 0.529 47 F N 2.634 122.670 119.950 0.143 0.000 2.403 47 F HA 0.463 4.980 4.527 -0.017 0.000 0.326 47 F C 1.206 177.099 175.800 0.155 0.000 1.081 47 F CA -0.522 57.534 58.000 0.093 0.000 1.041 47 F CB 1.093 40.188 39.000 0.158 0.000 1.234 47 F HN 0.706 nan 8.300 nan 0.000 0.503 48 D N 0.174 120.760 120.400 0.310 0.000 2.440 48 D HA -0.045 4.586 4.640 -0.016 0.000 0.269 48 D C 1.235 177.729 176.300 0.323 0.000 1.249 48 D CA -0.095 54.138 54.000 0.387 0.000 1.055 48 D CB -0.189 40.808 40.800 0.328 0.000 1.104 48 D HN 0.704 nan 8.370 nan 0.000 0.561 49 H N -1.258 117.919 119.070 0.178 0.000 2.518 49 H HA 0.010 4.557 4.556 -0.015 0.000 0.289 49 H C 0.170 175.530 175.328 0.052 0.000 1.051 49 H CA 1.132 57.251 56.048 0.120 0.000 1.280 49 H CB -0.074 29.732 29.762 0.073 0.000 1.380 49 H HN 0.583 nan 8.280 nan 0.000 0.566 50 E N 0.342 120.298 120.200 -0.407 0.000 2.583 50 E HA 0.199 4.539 4.350 -0.016 0.000 0.213 50 E C -0.024 176.445 176.600 -0.218 0.000 0.989 50 E CA -0.426 55.774 56.400 -0.334 0.000 0.991 50 E CB 0.743 30.171 29.700 -0.453 0.000 1.040 50 E HN 0.217 nan 8.360 nan 0.000 0.481 51 R N 0.540 120.955 120.500 -0.141 0.000 3.641 51 R HA -0.225 4.105 4.340 -0.016 0.000 0.286 51 R C 0.656 176.928 176.300 -0.046 0.000 1.153 51 R CA 0.659 56.609 56.100 -0.249 0.000 0.775 51 R CB -1.200 28.692 30.300 -0.679 0.000 1.215 51 R HN 0.094 nan 8.270 nan 0.000 0.474 52 K N -0.195 120.208 120.400 0.004 0.000 2.361 52 K HA 0.140 4.450 4.320 -0.016 0.000 0.194 52 K C 0.330 176.991 176.600 0.103 0.000 1.032 52 K CA 0.318 56.636 56.287 0.051 0.000 1.048 52 K CB 0.346 32.834 32.500 -0.021 0.000 0.842 52 K HN 0.229 nan 8.250 nan 0.000 0.526 53 N N 0.479 119.237 118.700 0.097 0.000 2.284 53 N HA 0.395 5.125 4.740 -0.016 0.000 0.289 53 N C -1.183 174.282 175.510 -0.076 0.000 1.179 53 N CA -0.526 52.517 53.050 -0.012 0.000 0.774 53 N CB 2.488 40.867 38.487 -0.181 0.000 1.548 53 N HN -0.130 nan 8.380 nan 0.000 0.473 54 I N 1.882 122.368 120.570 -0.140 0.000 2.436 54 I HA 0.353 4.513 4.170 -0.016 0.000 0.289 54 I C -1.069 174.945 176.117 -0.171 0.000 1.010 54 I CA -0.648 60.515 61.300 -0.228 0.000 1.098 54 I CB 1.222 39.098 38.000 -0.207 0.000 1.266 54 I HN 0.378 nan 8.210 nan 0.000 0.434 55 Y N 3.585 123.977 120.300 0.154 0.000 2.409 55 Y HA 0.739 5.280 4.550 -0.014 0.000 0.339 55 Y C 0.686 176.696 175.900 0.184 0.000 1.033 55 Y CA -0.919 57.298 58.100 0.196 0.000 1.094 55 Y CB 2.174 40.722 38.460 0.147 0.000 1.210 55 Y HN 0.540 nan 8.280 nan 0.000 0.456 56 G N 0.280 109.337 108.800 0.429 0.000 2.620 56 G HA2 0.601 4.551 3.960 -0.016 0.000 0.301 56 G HA3 0.601 4.551 3.960 -0.016 0.000 0.301 56 G C -1.616 173.546 174.900 0.437 0.000 1.347 56 G CA -1.070 44.238 45.100 0.347 0.000 0.971 56 G HN 0.791 nan 8.290 nan 0.000 0.488 57 A N 0.438 123.515 122.820 0.428 0.000 2.343 57 A HA 0.786 5.096 4.320 -0.016 0.000 0.305 57 A C 0.628 178.272 177.584 0.101 0.000 1.308 57 A CA 0.409 52.639 52.037 0.321 0.000 0.949 57 A CB -0.023 19.251 19.000 0.457 0.000 1.148 57 A HN 1.735 nan 8.150 nan 0.000 0.545 61 K N -0.185 120.061 120.400 -0.257 0.000 2.350 61 K HA 0.460 4.770 4.320 -0.016 0.000 0.241 61 K C -0.888 175.526 176.600 -0.310 0.000 0.994 61 K CA -0.365 55.799 56.287 -0.206 0.000 0.839 61 K CB 1.191 33.658 32.500 -0.055 0.000 1.244 61 K HN -0.067 nan 8.250 nan 0.000 0.443 62 W N 1.529 122.866 121.300 0.062 0.000 2.336 62 W HA 0.261 4.913 4.660 -0.014 0.000 0.315 62 W C 0.362 176.891 176.519 0.016 0.000 1.016 62 W CA -0.600 56.747 57.345 0.003 0.000 1.318 62 W CB 1.430 30.776 29.460 -0.191 0.000 1.247 62 W HN 0.480 nan 8.180 nan 0.000 0.414 63 S N 1.598 117.479 115.700 0.303 0.000 2.654 63 S HA 0.753 5.213 4.470 -0.016 0.000 0.283 63 S C -0.374 174.408 174.600 0.302 0.000 1.180 63 S CA -0.802 57.544 58.200 0.244 0.000 1.021 63 S CB 1.983 65.330 63.200 0.245 0.000 1.018 63 S HN 0.254 nan 8.310 nan 0.000 0.532 64 S N 0.759 116.515 115.700 0.094 0.000 2.557 64 S HA 0.775 5.235 4.470 -0.016 0.000 0.291 64 S C -1.847 172.674 174.600 -0.132 0.000 1.116 64 S CA -0.709 57.605 58.200 0.190 0.000 0.992 64 S CB 0.088 63.425 63.200 0.229 0.000 1.028 64 S HN 0.555 nan 8.310 nan 0.000 0.484 65 F N 2.006 122.024 119.950 0.113 0.000 2.578 65 F HA 0.733 5.251 4.527 -0.016 0.000 0.311 65 F C 0.359 176.178 175.800 0.032 0.000 1.094 65 F CA -0.843 57.206 58.000 0.082 0.000 0.923 65 F CB 1.903 40.934 39.000 0.051 0.000 1.230 65 F HN 0.695 nan 8.300 nan 0.000 0.450 66 A N 1.770 124.711 122.820 0.202 0.000 2.310 66 A HA 0.786 5.097 4.320 -0.016 0.000 0.299 66 A C -1.078 176.589 177.584 0.139 0.000 1.147 66 A CA -0.594 51.523 52.037 0.133 0.000 0.818 66 A CB 0.854 19.905 19.000 0.085 0.000 1.096 66 A HN 0.571 nan 8.150 nan 0.000 0.495 67 V N 2.667 122.657 119.914 0.126 0.000 2.376 67 V HA 0.545 4.655 4.120 -0.016 0.000 0.287 67 V C 1.060 177.204 176.094 0.082 0.000 1.015 67 V CA 0.177 62.540 62.300 0.104 0.000 0.834 67 V CB 0.693 32.629 31.823 0.187 0.000 1.001 67 V HN 1.167 nan 8.190 nan 0.000 0.428 68 K N 2.849 123.268 120.400 0.033 0.000 2.284 68 K HA 0.481 4.791 4.320 -0.016 0.000 0.198 68 K C 0.853 177.466 176.600 0.021 0.000 1.048 68 K CA 1.062 57.368 56.287 0.032 0.000 0.987 68 K CB 0.390 32.899 32.500 0.014 0.000 0.800 68 K HN 0.961 nan 8.250 nan 0.000 0.486 69 S N -2.808 112.851 115.700 -0.068 0.000 2.661 69 S HA 0.438 4.899 4.470 -0.016 0.000 0.268 69 S C -2.694 171.676 174.600 -0.384 0.000 1.162 69 S CA -0.219 57.891 58.200 -0.151 0.000 0.817 69 S CB 1.379 64.523 63.200 -0.094 0.000 1.141 69 S HN -0.089 nan 8.310 nan 0.000 0.477 70 P HA -0.025 nan 4.420 nan 0.000 0.219 70 P C 1.191 178.338 177.300 -0.255 0.000 1.146 70 P CA 2.039 64.832 63.100 -0.511 0.000 0.808 70 P CB -0.211 31.125 31.700 -0.606 0.000 0.779 71 T N -5.306 109.137 114.554 -0.185 0.000 3.054 71 T HA 0.202 4.542 4.350 -0.016 0.000 0.255 71 T C 0.350 174.997 174.700 -0.088 0.000 1.035 71 T CA -0.160 61.874 62.100 -0.109 0.000 0.941 71 T CB -0.271 68.552 68.868 -0.074 0.000 1.026 71 T HN 0.055 nan 8.240 nan 0.000 0.533 72 E N 1.433 121.577 120.200 -0.095 0.000 2.489 72 E HA 0.489 4.829 4.350 -0.016 0.000 0.232 72 E C -1.119 175.462 176.600 -0.032 0.000 0.990 72 E CA -0.320 56.050 56.400 -0.051 0.000 0.768 72 E CB 1.056 30.734 29.700 -0.037 0.000 1.270 72 E HN 0.509 nan 8.360 nan 0.000 0.423 73 I N 2.474 123.035 120.570 -0.015 0.000 2.389 73 I HA 0.329 4.489 4.170 -0.016 0.000 0.288 73 I C -0.601 175.594 176.117 0.131 0.000 0.999 73 I CA -1.129 60.194 61.300 0.038 0.000 1.129 73 I CB 1.690 39.664 38.000 -0.042 0.000 1.288 73 I HN 0.114 nan 8.210 nan 0.000 0.444 74 V N 5.488 125.516 119.914 0.190 0.000 2.409 74 V HA 0.215 4.325 4.120 -0.016 0.000 0.291 74 V C 0.192 176.438 176.094 0.253 0.000 1.020 74 V CA -0.668 61.751 62.300 0.199 0.000 0.848 74 V CB 1.400 33.279 31.823 0.094 0.000 0.990 74 V HN 0.684 nan 8.190 nan 0.000 0.430 75 H N 4.181 123.311 119.070 0.101 0.000 3.004 75 H HA 0.097 4.643 4.556 -0.016 0.000 0.316 75 H C 0.525 175.704 175.328 -0.249 0.000 1.014 75 H CA 0.458 56.318 56.048 -0.314 0.000 1.454 75 H CB 0.839 30.460 29.762 -0.235 0.000 1.472 75 H HN 0.787 nan 8.280 nan 0.000 0.571 76 E N 2.928 122.837 120.200 -0.485 0.000 2.541 76 E HA 0.304 4.644 4.350 -0.016 0.000 0.219 76 E C -0.658 175.663 176.600 -0.465 0.000 0.922 76 E CA 0.072 56.250 56.400 -0.370 0.000 1.095 76 E CB 1.125 30.745 29.700 -0.133 0.000 1.112 76 E HN 0.677 nan 8.360 nan 0.000 0.516 77 A N 0.377 122.820 122.820 -0.630 0.000 2.550 77 A HA 0.545 4.855 4.320 -0.016 0.000 0.295 77 A C -1.347 176.151 177.584 -0.143 0.000 1.001 77 A CA -0.607 51.194 52.037 -0.392 0.000 0.660 77 A CB 1.568 20.480 19.000 -0.147 0.000 1.308 77 A HN -0.061 nan 8.150 nan 0.000 0.426 78 S N 1.372 116.979 115.700 -0.154 0.000 2.750 78 S HA 0.517 4.977 4.470 -0.016 0.000 0.276 78 S C -1.069 173.444 174.600 -0.146 0.000 1.165 78 S CA -0.530 57.666 58.200 -0.006 0.000 1.047 78 S CB 0.493 63.753 63.200 0.099 0.000 1.056 78 S HN 0.639 nan 8.310 nan 0.000 0.481 79 H N 3.094 122.196 119.070 0.054 0.000 2.525 79 H HA 0.474 5.021 4.556 -0.016 0.000 0.340 79 H C -2.404 173.036 175.328 0.187 0.000 1.168 79 H CA -1.799 54.328 56.048 0.132 0.000 1.247 79 H CB 1.428 31.292 29.762 0.171 0.000 1.568 79 H HN 0.324 nan 8.280 nan 0.000 0.536 80 P HA 0.198 nan 4.420 nan 0.000 0.278 80 P C -0.001 177.512 177.300 0.355 0.000 1.258 80 P CA -0.456 62.773 63.100 0.215 0.000 0.811 80 P CB 1.381 33.167 31.700 0.143 0.000 1.063 81 I N 0.582 121.281 120.570 0.216 0.000 2.471 81 I HA 0.214 4.374 4.170 -0.016 0.000 0.286 81 I C 1.441 177.715 176.117 0.262 0.000 1.079 81 I CA 0.215 61.717 61.300 0.336 0.000 1.398 81 I CB 0.282 38.390 38.000 0.179 0.000 1.403 81 I HN 0.385 nan 8.210 nan 0.000 0.530 82 G N 3.271 112.235 108.800 0.272 0.000 2.522 82 G HA2 0.646 4.596 3.960 -0.016 0.000 0.304 82 G HA3 0.646 4.596 3.960 -0.016 0.000 0.304 82 G C 0.259 175.145 174.900 -0.023 0.000 1.210 82 G CA 0.181 45.318 45.100 0.062 0.000 0.960 82 G HN 0.998 nan 8.290 nan 0.000 0.497 83 G N -0.723 107.936 108.800 -0.234 0.000 2.964 83 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.229 83 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.229 83 G C 0.162 174.688 174.900 -0.623 0.000 1.395 83 G CA 0.293 44.998 45.100 -0.658 0.000 1.060 83 G HN 1.175 nan 8.290 nan 0.000 0.568 84 H N 3.521 122.341 119.070 -0.416 0.000 2.928 84 H HA 0.398 4.944 4.556 -0.016 0.000 0.338 84 H C -0.819 174.417 175.328 -0.154 0.000 1.047 84 H CA 0.037 55.989 56.048 -0.160 0.000 1.435 84 H CB 1.317 31.162 29.762 0.138 0.000 1.428 84 H HN 0.154 nan 8.280 nan 0.000 0.590 85 P HA -0.191 nan 4.420 nan 0.000 0.215 85 P C 0.836 178.104 177.300 -0.054 0.000 1.157 85 P CA 1.717 64.723 63.100 -0.157 0.000 0.874 85 P CB 0.219 31.771 31.700 -0.247 0.000 0.790 86 R N -0.699 119.803 120.500 0.003 0.000 2.316 86 R HA 0.143 4.473 4.340 -0.016 0.000 0.202 86 R C 2.125 178.328 176.300 -0.161 0.000 1.029 86 R CA 0.688 56.631 56.100 -0.263 0.000 1.018 86 R CB -0.701 29.084 30.300 -0.860 0.000 0.888 86 R HN 0.145 nan 8.270 nan 0.000 0.471 87 A N 2.030 124.863 122.820 0.022 0.000 1.958 87 A HA -0.213 4.097 4.320 -0.016 0.000 0.221 87 A C 1.707 179.334 177.584 0.072 0.000 1.178 87 A CA 1.563 53.676 52.037 0.126 0.000 0.642 87 A CB -0.312 18.787 19.000 0.165 0.000 0.816 87 A HN 0.290 nan 8.150 nan 0.000 0.453 88 N N 0.328 119.045 118.700 0.028 0.000 2.373 88 N HA -0.010 4.720 4.740 -0.016 0.000 0.181 88 N C -0.706 174.802 175.510 -0.004 0.000 1.082 88 N CA 0.199 53.257 53.050 0.013 0.000 0.885 88 N CB -0.085 38.410 38.487 0.013 0.000 0.977 88 N HN 0.397 nan 8.380 nan 0.000 0.462 89 D N 0.827 121.216 120.400 -0.019 0.000 2.493 89 D HA 0.008 4.638 4.640 -0.016 0.000 0.240 89 D C 1.051 177.347 176.300 -0.007 0.000 1.142 89 D CA 0.078 54.065 54.000 -0.023 0.000 0.872 89 D CB 0.895 41.669 40.800 -0.043 0.000 1.173 89 D HN 0.098 nan 8.370 nan 0.000 0.467 90 A N 2.964 125.778 122.820 -0.011 0.000 2.172 90 A HA -0.156 4.154 4.320 -0.016 0.000 0.216 90 A C 1.400 178.981 177.584 -0.005 0.000 1.154 90 A CA 1.080 53.110 52.037 -0.012 0.000 0.701 90 A CB -0.190 18.800 19.000 -0.016 0.000 0.789 90 A HN 0.674 nan 8.150 nan 0.000 0.465 91 D N -0.406 119.996 120.400 0.003 0.000 2.339 91 D HA -0.025 4.606 4.640 -0.016 0.000 0.217 91 D C 0.413 176.738 176.300 0.042 0.000 1.050 91 D CA 0.810 54.818 54.000 0.014 0.000 0.856 91 D CB -0.302 40.505 40.800 0.012 0.000 0.922 91 D HN 0.388 nan 8.370 nan 0.000 0.518 92 T N -0.723 113.870 114.554 0.064 0.000 2.918 92 T HA 0.235 4.575 4.350 -0.016 0.000 0.286 92 T C 0.863 175.613 174.700 0.082 0.000 1.026 92 T CA -0.876 61.309 62.100 0.142 0.000 1.031 92 T CB 1.616 70.651 68.868 0.278 0.000 1.046 92 T HN -0.088 nan 8.240 nan 0.000 0.479 93 N N 0.487 119.215 118.700 0.048 0.000 2.521 93 N HA 0.015 4.745 4.740 -0.016 0.000 0.188 93 N C 0.131 175.673 175.510 0.054 0.000 1.146 93 N CA -0.166 52.858 53.050 -0.043 0.000 0.893 93 N CB -0.775 37.605 38.487 -0.180 0.000 0.975 93 N HN 0.621 nan 8.380 nan 0.000 0.451 94 T N 1.394 116.039 114.554 0.152 0.000 2.933 94 T HA -0.026 4.314 4.350 -0.016 0.000 0.306 94 T C 0.160 174.967 174.700 0.179 0.000 1.045 94 T CA 0.185 62.412 62.100 0.212 0.000 1.143 94 T CB 0.585 69.583 68.868 0.217 0.000 1.003 94 T HN 0.360 nan 8.240 nan 0.000 0.540 95 R N 1.036 121.688 120.500 0.253 0.000 2.651 95 R HA 0.579 4.909 4.340 -0.016 0.000 0.278 95 R C -1.062 175.256 176.300 0.031 0.000 1.010 95 R CA -0.823 55.357 56.100 0.134 0.000 0.896 95 R CB 1.289 31.750 30.300 0.268 0.000 1.211 95 R HN 0.701 nan 8.270 nan 0.000 0.456 96 A N 4.198 126.873 122.820 -0.241 0.000 2.444 96 A HA 0.190 4.500 4.320 -0.016 0.000 0.273 96 A C 0.336 177.863 177.584 -0.095 0.000 1.136 96 A CA -0.122 51.572 52.037 -0.571 0.000 0.799 96 A CB 0.132 18.158 19.000 -1.623 0.000 1.081 96 A HN 0.739 nan 8.150 nan 0.000 0.509 97 I N 1.674 122.348 120.570 0.174 0.000 3.718 97 I HA 0.377 4.537 4.170 -0.016 0.000 0.297 97 I C -0.216 176.068 176.117 0.278 0.000 1.220 97 I CA 0.478 61.847 61.300 0.116 0.000 1.381 97 I CB 0.237 38.060 38.000 -0.295 0.000 1.238 97 I HN 0.623 nan 8.210 nan 0.000 0.448 98 F N 0.518 120.603 119.950 0.224 0.000 2.613 98 F HA 0.688 5.205 4.527 -0.017 0.000 0.310 98 F C -1.760 174.176 175.800 0.227 0.000 1.085 98 F CA -1.093 56.954 58.000 0.079 0.000 0.945 98 F CB 1.607 40.492 39.000 -0.193 0.000 1.298 98 F HN -0.300 nan 8.300 nan 0.000 0.455 99 L N 5.178 125.760 121.223 -1.069 0.000 2.445 99 L HA 0.748 5.078 4.340 -0.016 0.000 0.262 99 L C -2.203 174.213 176.870 -0.757 0.000 0.974 99 L CA -0.817 53.683 54.840 -0.568 0.000 0.822 99 L CB 1.955 44.065 42.059 0.085 0.000 1.339 99 L HN 0.663 nan 8.230 nan 0.000 0.409 100 L N 3.695 124.773 121.223 -0.241 0.000 2.438 100 L HA 0.899 5.230 4.340 -0.016 0.000 0.270 100 L C -1.001 176.047 176.870 0.296 0.000 0.972 100 L CA -0.277 54.611 54.840 0.080 0.000 0.831 100 L CB 1.829 43.988 42.059 0.167 0.000 1.273 100 L HN 0.733 nan 8.230 nan 0.000 0.405 101 A N 4.613 127.665 122.820 0.386 0.000 2.253 101 A HA 0.834 5.144 4.320 -0.016 0.000 0.316 101 A C 0.248 178.115 177.584 0.472 0.000 1.327 101 A CA -0.054 52.250 52.037 0.445 0.000 0.917 101 A CB 0.449 19.797 19.000 0.581 0.000 1.162 101 A HN 1.167 nan 8.150 nan 0.000 0.535 102 A N 2.645 125.756 122.820 0.485 0.000 2.531 102 A HA 0.291 4.602 4.320 -0.016 0.000 0.236 102 A C 0.911 178.670 177.584 0.292 0.000 1.062 102 A CA 0.257 52.473 52.037 0.298 0.000 0.760 102 A CB 0.102 19.207 19.000 0.175 0.000 0.995 102 A HN 0.849 nan 8.150 nan 0.000 0.501 103 K N 0.429 120.941 120.400 0.187 0.000 2.367 103 K HA 0.059 4.370 4.320 -0.016 0.000 0.194 103 K C 0.052 176.788 176.600 0.227 0.000 1.027 103 K CA 0.337 56.789 56.287 0.276 0.000 1.075 103 K CB 0.262 32.915 32.500 0.255 0.000 0.845 103 K HN 0.786 nan 8.250 nan 0.000 0.529 104 Q N 0.664 120.435 119.800 -0.047 0.000 2.301 104 Q HA 0.350 4.681 4.340 -0.016 0.000 0.267 104 Q C -2.742 172.771 176.000 -0.811 0.000 1.035 104 Q CA -2.679 52.957 55.803 -0.279 0.000 0.856 104 Q CB 1.004 29.595 28.738 -0.245 0.000 1.337 104 Q HN -0.173 nan 8.270 nan 0.000 0.450 105 P HA -0.054 nan 4.420 nan 0.000 0.266 105 P C -1.872 175.088 177.300 -0.566 0.000 1.186 105 P CA -0.397 62.048 63.100 -1.091 0.000 0.767 105 P CB 0.114 31.482 31.700 -0.554 0.000 0.820 106 P HA 0.046 nan 4.420 nan 0.000 0.253 106 P C -0.644 176.513 177.300 -0.239 0.000 1.459 106 P CA -0.206 62.688 63.100 -0.344 0.000 0.908 106 P CB -0.360 31.257 31.700 -0.139 0.000 1.470 107 Y N -2.099 118.174 120.300 -0.044 0.000 3.491 107 Y HA -0.258 4.283 4.550 -0.015 0.000 0.215 107 Y C 1.034 176.969 175.900 0.058 0.000 1.219 107 Y CA -0.218 57.884 58.100 0.004 0.000 1.485 107 Y CB -2.517 35.938 38.460 -0.008 0.000 1.450 107 Y HN 0.223 nan 8.280 nan 0.000 0.603 108 A N -0.118 122.774 122.820 0.120 0.000 2.327 108 A HA 0.638 4.949 4.320 -0.016 0.000 0.255 108 A C 0.136 177.712 177.584 -0.014 0.000 1.099 108 A CA -0.145 51.876 52.037 -0.027 0.000 0.801 108 A CB 0.627 19.512 19.000 -0.192 0.000 1.062 108 A HN 0.260 nan 8.150 nan 0.000 0.496 109 V N 0.900 120.647 119.914 -0.278 0.000 2.495 109 V HA 0.398 4.508 4.120 -0.016 0.000 0.298 109 V C -1.445 174.427 176.094 -0.371 0.000 1.031 109 V CA -0.253 61.927 62.300 -0.200 0.000 0.871 109 V CB 1.101 32.673 31.823 -0.418 0.000 0.988 109 V HN 0.687 nan 8.190 nan 0.000 0.432 110 Y N 3.003 123.280 120.300 -0.038 0.000 2.328 110 Y HA 0.784 5.324 4.550 -0.017 0.000 0.337 110 Y C 0.401 176.198 175.900 -0.172 0.000 0.966 110 Y CA -0.680 57.385 58.100 -0.059 0.000 1.136 110 Y CB 1.778 40.224 38.460 -0.024 0.000 1.170 110 Y HN 0.707 nan 8.280 nan 0.000 0.470 111 A N 3.363 126.061 122.820 -0.204 0.000 2.380 111 A HA 0.738 5.048 4.320 -0.016 0.000 0.315 111 A C -0.932 176.540 177.584 -0.187 0.000 1.101 111 A CA -0.985 50.737 52.037 -0.525 0.000 0.771 111 A CB 1.102 19.101 19.000 -1.668 0.000 1.287 111 A HN 0.747 nan 8.150 nan 0.000 0.436 112 N N 2.449 121.202 118.700 0.089 0.000 2.399 112 N HA 0.479 5.209 4.740 -0.016 0.000 0.280 112 N C -3.033 172.806 175.510 0.549 0.000 1.008 112 N CA -1.056 52.172 53.050 0.298 0.000 0.894 112 N CB 2.489 41.110 38.487 0.223 0.000 1.273 112 N HN 0.439 nan 8.380 nan 0.000 0.486 113 P HA 0.412 nan 4.420 nan 0.000 0.278 113 P C -1.014 176.456 177.300 0.284 0.000 1.266 113 P CA -0.284 63.054 63.100 0.395 0.000 0.807 113 P CB 1.258 33.162 31.700 0.340 0.000 1.094 114 F N -0.111 119.829 119.950 -0.018 0.000 2.664 114 F HA 0.468 4.985 4.527 -0.017 0.000 0.317 114 F C -0.013 175.698 175.800 -0.148 0.000 1.108 114 F CA -0.199 57.668 58.000 -0.222 0.000 0.957 114 F CB 0.906 39.604 39.000 -0.504 0.000 1.365 114 F HN 0.505 nan 8.300 nan 0.000 0.475 115 Y N -0.494 119.376 120.300 -0.717 0.000 2.925 115 Y HA -0.301 4.239 4.550 -0.016 0.000 0.464 115 Y C 0.100 175.767 175.900 -0.388 0.000 1.216 115 Y CA 0.014 57.826 58.100 -0.480 0.000 2.432 115 Y CB -1.004 37.364 38.460 -0.153 0.000 1.253 115 Y HN 0.438 nan 8.280 nan 0.000 0.636 116 K N 1.142 121.453 120.400 -0.149 0.000 2.180 116 K HA 0.343 4.653 4.320 -0.016 0.000 0.251 116 K C -0.442 175.922 176.600 -0.393 0.000 1.014 116 K CA 0.150 56.135 56.287 -0.504 0.000 0.913 116 K CB -0.146 31.824 32.500 -0.883 0.000 1.008 116 K HN 0.470 nan 8.250 nan 0.000 0.490 117 F N -0.562 119.284 119.950 -0.173 0.000 3.004 117 F HA -0.282 4.235 4.527 -0.017 0.000 0.264 117 F C 0.569 176.365 175.800 -0.007 0.000 0.979 117 F CA 0.315 58.164 58.000 -0.251 0.000 0.896 117 F CB -1.520 37.230 39.000 -0.416 0.000 0.813 117 F HN 0.613 nan 8.300 nan 0.000 0.804 118 A N 0.059 122.932 122.820 0.088 0.000 2.606 118 A HA 0.603 4.913 4.320 -0.016 0.000 0.290 118 A C 1.628 179.277 177.584 0.108 0.000 1.174 118 A CA 0.343 52.450 52.037 0.117 0.000 0.958 118 A CB -0.169 18.831 19.000 -0.000 0.000 1.194 118 A HN 0.615 nan 8.150 nan 0.000 0.526 119 G N -0.552 108.340 108.800 0.153 0.000 3.094 119 G HA2 0.313 4.263 3.960 -0.016 0.000 0.208 119 G HA3 0.313 4.263 3.960 -0.016 0.000 0.208 119 G C -0.052 174.677 174.900 -0.284 0.000 1.189 119 G CA 0.605 45.682 45.100 -0.037 0.000 0.856 119 G HN 0.396 nan 8.290 nan 0.000 0.510 120 Y N -1.714 118.606 120.300 0.033 0.000 2.609 120 Y HA 0.626 5.165 4.550 -0.018 0.000 0.342 120 Y C 0.598 176.367 175.900 -0.217 0.000 1.058 120 Y CA -1.112 56.907 58.100 -0.135 0.000 1.055 120 Y CB 1.456 39.836 38.460 -0.134 0.000 1.292 120 Y HN 0.065 nan 8.280 nan 0.000 0.476 121 G N 0.367 108.786 108.800 -0.635 0.000 2.441 121 G HA2 0.538 4.488 3.960 -0.016 0.000 0.334 121 G HA3 0.538 4.488 3.960 -0.016 0.000 0.334 121 G C -1.302 173.351 174.900 -0.413 0.000 1.161 121 G CA -1.045 43.648 45.100 -0.678 0.000 0.935 121 G HN 0.688 nan 8.290 nan 0.000 0.488 122 N N -0.282 118.303 118.700 -0.192 0.000 2.407 122 N HA 0.461 5.191 4.740 -0.016 0.000 0.277 122 N C -1.102 174.175 175.510 -0.388 0.000 0.995 122 N CA -0.567 52.304 53.050 -0.297 0.000 0.903 122 N CB 2.770 41.099 38.487 -0.263 0.000 1.218 122 N HN 0.182 nan 8.380 nan 0.000 0.487 123 V N 3.088 122.710 119.914 -0.487 0.000 2.435 123 V HA 0.504 4.614 4.120 -0.016 0.000 0.290 123 V C -0.780 174.856 176.094 -0.764 0.000 1.030 123 V CA -0.477 61.490 62.300 -0.554 0.000 0.881 123 V CB 0.705 32.284 31.823 -0.407 0.000 0.983 123 V HN 0.519 nan 8.190 nan 0.000 0.445 124 F N 2.203 121.876 119.950 -0.461 0.000 2.507 124 F HA 0.568 5.087 4.527 -0.013 0.000 0.325 124 F C 0.700 176.300 175.800 -0.334 0.000 1.116 124 F CA -0.490 57.279 58.000 -0.384 0.000 0.930 124 F CB 2.222 40.960 39.000 -0.436 0.000 1.146 124 F HN 0.545 nan 8.300 nan 0.000 0.447 125 S N 1.821 117.480 115.700 -0.070 0.000 2.645 125 S HA 0.829 5.290 4.470 -0.016 0.000 0.266 125 S C -0.431 174.164 174.600 -0.007 0.000 1.258 125 S CA -0.679 57.489 58.200 -0.053 0.000 0.990 125 S CB 1.588 64.764 63.200 -0.040 0.000 0.967 125 S HN 0.665 nan 8.310 nan 0.000 0.556 126 V N -1.168 118.768 119.914 0.037 0.000 2.960 126 V HA 0.851 4.962 4.120 -0.016 0.000 0.315 126 V C 0.323 176.479 176.094 0.104 0.000 1.087 126 V CA -0.652 61.697 62.300 0.082 0.000 0.982 126 V CB 1.097 33.011 31.823 0.152 0.000 1.039 126 V HN 1.206 nan 8.190 nan 0.000 0.437 127 S N 0.898 116.665 115.700 0.112 0.000 2.641 127 S HA 0.477 4.938 4.470 -0.016 0.000 0.261 127 S C 1.331 175.999 174.600 0.113 0.000 1.257 127 S CA 0.517 58.776 58.200 0.098 0.000 0.983 127 S CB 0.864 64.117 63.200 0.087 0.000 0.990 127 S HN 1.747 nan 8.310 nan 0.000 0.572 128 E N -0.340 119.916 120.200 0.093 0.000 2.333 128 E HA -0.067 4.274 4.350 -0.016 0.000 0.198 128 E C 1.892 178.550 176.600 0.095 0.000 1.007 128 E CA 1.635 58.093 56.400 0.097 0.000 0.845 128 E CB -1.471 28.272 29.700 0.072 0.000 0.766 128 E HN 0.929 nan 8.360 nan 0.000 0.507 129 T N -5.234 109.374 114.554 0.091 0.000 3.086 129 T HA 0.435 4.775 4.350 -0.016 0.000 0.250 129 T C 1.795 176.559 174.700 0.107 0.000 1.074 129 T CA 1.078 63.226 62.100 0.081 0.000 0.988 129 T CB 0.466 69.373 68.868 0.066 0.000 0.988 129 T HN 1.386 nan 8.240 nan 0.000 0.530 130 G N 1.298 110.190 108.800 0.154 0.000 2.159 130 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.227 130 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.227 130 G C -0.100 174.983 174.900 0.306 0.000 0.986 130 G CA 0.056 45.296 45.100 0.234 0.000 0.651 130 G HN 0.789 nan 8.290 nan 0.000 0.523 131 K N 0.647 121.177 120.400 0.217 0.000 2.270 131 K HA 0.509 4.819 4.320 -0.016 0.000 0.276 131 K C 0.911 177.629 176.600 0.196 0.000 1.023 131 K CA -0.794 55.624 56.287 0.220 0.000 0.955 131 K CB 0.216 32.791 32.500 0.125 0.000 0.975 131 K HN 0.168 nan 8.250 nan 0.000 0.471 132 L N 4.288 125.626 121.223 0.191 0.000 2.654 132 L HA -0.085 4.245 4.340 -0.016 0.000 0.271 132 L C 1.227 178.127 176.870 0.050 0.000 1.169 132 L CA 0.129 54.958 54.840 -0.018 0.000 0.947 132 L CB 0.440 42.413 42.059 -0.144 0.000 1.232 132 L HN 0.837 nan 8.230 nan 0.000 0.486 133 E N 4.379 124.585 120.200 0.009 0.000 2.057 133 E HA 0.061 4.401 4.350 -0.016 0.000 0.191 133 E C 0.164 176.812 176.600 0.080 0.000 0.959 133 E CA 0.827 57.270 56.400 0.073 0.000 0.828 133 E CB 0.457 30.193 29.700 0.060 0.000 0.800 133 E HN 0.492 nan 8.360 nan 0.000 0.460 134 K N -0.169 120.248 120.400 0.029 0.000 2.542 134 K HA 0.215 4.525 4.320 -0.016 0.000 0.259 134 K C -1.506 175.078 176.600 -0.026 0.000 0.932 134 K CA -0.753 55.564 56.287 0.050 0.000 0.820 134 K CB 1.144 33.666 32.500 0.036 0.000 1.345 134 K HN 0.026 nan 8.250 nan 0.000 0.432 135 N N 3.900 122.532 118.700 -0.113 0.000 2.400 135 N HA 0.007 4.737 4.740 -0.016 0.000 0.267 135 N C 0.739 176.055 175.510 -0.323 0.000 1.208 135 N CA 0.054 52.771 53.050 -0.554 0.000 0.951 135 N CB 0.929 39.123 38.487 -0.487 0.000 1.227 135 N HN 0.522 nan 8.380 nan 0.000 0.488 136 V N 1.135 120.858 119.914 -0.318 0.000 3.306 136 V HA 0.138 4.249 4.120 -0.016 0.000 0.264 136 V C 0.586 176.570 176.094 -0.184 0.000 1.149 136 V CA 0.555 62.736 62.300 -0.198 0.000 1.143 136 V CB -0.814 30.910 31.823 -0.164 0.000 0.767 136 V HN 0.727 nan 8.190 nan 0.000 0.476 137 Q N 0.288 119.946 119.800 -0.237 0.000 2.503 137 Q HA 0.348 4.678 4.340 -0.016 0.000 0.268 137 Q C -2.076 173.847 176.000 -0.127 0.000 0.982 137 Q CA -0.551 55.169 55.803 -0.138 0.000 0.907 137 Q CB 1.704 30.396 28.738 -0.076 0.000 1.467 137 Q HN 0.397 nan 8.270 nan 0.000 0.394 138 N N 3.546 122.210 118.700 -0.060 0.000 2.776 138 N HA 0.215 4.945 4.740 -0.016 0.000 0.245 138 N C -1.475 174.089 175.510 0.090 0.000 1.121 138 N CA -0.163 52.858 53.050 -0.048 0.000 0.852 138 N CB 0.643 39.057 38.487 -0.122 0.000 1.142 138 N HN 0.482 nan 8.380 nan 0.000 0.514 139 Y N 0.096 120.363 120.300 -0.054 0.000 2.309 139 Y HA 0.394 4.933 4.550 -0.018 0.000 0.327 139 Y C 0.524 176.277 175.900 -0.246 0.000 1.172 139 Y CA -1.018 56.998 58.100 -0.140 0.000 1.280 139 Y CB 0.651 38.947 38.460 -0.273 0.000 1.234 139 Y HN 0.231 nan 8.280 nan 0.000 0.512 140 E N 2.312 122.362 120.200 -0.250 0.000 2.248 140 E HA 0.278 4.618 4.350 -0.016 0.000 0.272 140 E C -1.051 175.169 176.600 -0.633 0.000 1.008 140 E CA -0.704 55.323 56.400 -0.622 0.000 0.856 140 E CB 1.336 30.671 29.700 -0.608 0.000 1.120 140 E HN 0.847 nan 8.360 nan 0.000 0.397 141 Y N 0.349 120.280 120.300 -0.616 0.000 2.793 141 Y HA 0.110 4.652 4.550 -0.013 0.000 0.166 141 Y C 0.595 176.271 175.900 -0.373 0.000 0.919 141 Y CA -0.098 57.513 58.100 -0.814 0.000 1.564 141 Y CB 0.563 38.474 38.460 -0.914 0.000 1.125 141 Y HN 0.598 nan 8.280 nan 0.000 0.432 142 Q N -1.126 118.677 119.800 0.007 0.000 2.462 142 Q HA 0.463 4.793 4.340 -0.016 0.000 0.285 142 Q C 0.170 176.183 176.000 0.022 0.000 1.035 142 Q CA -0.050 55.799 55.803 0.078 0.000 0.799 142 Q CB 1.722 30.613 28.738 0.255 0.000 1.452 142 Q HN 0.414 nan 8.270 nan 0.000 0.404 143 E N 1.883 122.102 120.200 0.031 0.000 2.136 143 E HA -0.336 4.004 4.350 -0.016 0.000 0.202 143 E C 1.407 178.012 176.600 0.009 0.000 1.019 143 E CA 2.393 58.821 56.400 0.046 0.000 0.819 143 E CB -0.846 28.896 29.700 0.071 0.000 0.739 143 E HN 0.732 nan 8.360 nan 0.000 0.458 144 N N 0.060 118.770 118.700 0.017 0.000 2.223 144 N HA -0.064 4.666 4.740 -0.016 0.000 0.185 144 N C 0.520 176.009 175.510 -0.035 0.000 1.016 144 N CA 1.082 54.127 53.050 -0.008 0.000 0.863 144 N CB -0.641 37.865 38.487 0.032 0.000 0.983 144 N HN 0.458 nan 8.380 nan 0.000 0.429 145 T N -0.692 113.860 114.554 -0.003 0.000 2.906 145 T HA 0.313 4.653 4.350 -0.016 0.000 0.329 145 T C 0.551 175.165 174.700 -0.144 0.000 1.091 145 T CA 0.801 62.873 62.100 -0.048 0.000 1.127 145 T CB 0.644 69.442 68.868 -0.117 0.000 1.035 145 T HN 0.349 nan 8.240 nan 0.000 0.547 146 G N 2.740 111.465 108.800 -0.125 0.000 3.846 146 G HA2 0.416 4.366 3.960 -0.016 0.000 0.281 146 G HA3 0.416 4.366 3.960 -0.016 0.000 0.281 146 G C -0.423 174.588 174.900 0.185 0.000 1.384 146 G CA -0.617 44.416 45.100 -0.112 0.000 0.641 146 G HN 0.551 nan 8.290 nan 0.000 0.458 147 I N 1.575 122.142 120.570 -0.005 0.000 2.556 147 I HA 0.181 4.341 4.170 -0.016 0.000 0.284 147 I C 0.849 176.994 176.117 0.046 0.000 1.114 147 I CA -0.034 61.229 61.300 -0.061 0.000 1.418 147 I CB 1.016 38.840 38.000 -0.295 0.000 1.394 147 I HN 0.399 nan 8.210 nan 0.000 0.552 148 H N 4.040 123.032 119.070 -0.130 0.000 2.893 148 H HA 0.401 4.947 4.556 -0.016 0.000 0.270 148 H C 0.362 175.359 175.328 -0.552 0.000 1.095 148 H CA 0.409 56.283 56.048 -0.289 0.000 1.186 148 H CB 1.377 30.926 29.762 -0.355 0.000 1.562 148 H HN 0.748 nan 8.280 nan 0.000 0.536 152 F N 4.037 124.056 119.950 0.115 0.000 2.403 152 F HA 0.525 5.040 4.527 -0.019 0.000 0.326 152 F C 0.808 176.723 175.800 0.191 0.000 1.081 152 F CA -0.032 58.028 58.000 0.100 0.000 1.041 152 F CB 1.165 40.173 39.000 0.014 0.000 1.234 152 F HN 0.739 nan 8.300 nan 0.000 0.503 153 D N 1.849 122.544 120.400 0.491 0.000 2.358 153 D HA 0.109 4.739 4.640 -0.016 0.000 0.244 153 D C -2.228 174.219 176.300 0.246 0.000 1.163 153 D CA -1.499 52.722 54.000 0.367 0.000 0.945 153 D CB 1.126 42.175 40.800 0.416 0.000 1.152 153 D HN 0.176 nan 8.370 nan 0.000 0.451 154 P HA -0.119 nan 4.420 nan 0.000 0.218 154 P C 1.139 178.484 177.300 0.076 0.000 1.146 154 P CA 1.396 64.568 63.100 0.120 0.000 0.813 154 P CB 0.082 31.842 31.700 0.099 0.000 0.778 155 T N -1.504 113.097 114.554 0.078 0.000 3.067 155 T HA 0.000 4.340 4.350 -0.016 0.000 0.257 155 T C 0.470 175.116 174.700 -0.090 0.000 1.105 155 T CA 0.204 62.312 62.100 0.015 0.000 1.104 155 T CB -0.497 68.401 68.868 0.049 0.000 0.925 155 T HN 0.252 nan 8.240 nan 0.000 0.498 156 E N 0.161 120.298 120.200 -0.105 0.000 2.442 156 E HA -0.155 4.186 4.350 -0.016 0.000 0.256 156 E C 0.145 176.546 176.600 -0.330 0.000 1.095 156 E CA 0.616 56.758 56.400 -0.431 0.000 0.747 156 E CB -1.775 27.488 29.700 -0.728 0.000 1.310 156 E HN 0.423 nan 8.360 nan 0.000 0.396 157 T N -1.391 113.074 114.554 -0.148 0.000 2.969 157 T HA 0.114 4.454 4.350 -0.016 0.000 0.250 157 T C -0.092 174.187 174.700 -0.700 0.000 1.021 157 T CA 0.496 62.374 62.100 -0.369 0.000 1.003 157 T CB 0.292 68.974 68.868 -0.310 0.000 1.040 157 T HN 0.184 nan 8.240 nan 0.000 0.492 158 Y N 0.737 121.021 120.300 -0.027 0.000 2.406 158 Y HA 0.654 5.196 4.550 -0.013 0.000 0.340 158 Y C -0.847 174.909 175.900 -0.239 0.000 0.975 158 Y CA -1.536 56.450 58.100 -0.190 0.000 1.056 158 Y CB 1.594 39.894 38.460 -0.267 0.000 1.210 158 Y HN -0.055 nan 8.280 nan 0.000 0.448 159 L N 4.521 125.532 121.223 -0.354 0.000 2.305 159 L HA 0.560 4.890 4.340 -0.016 0.000 0.284 159 L C -1.808 174.752 176.870 -0.517 0.000 1.013 159 L CA -0.907 53.609 54.840 -0.541 0.000 0.819 159 L CB 0.293 41.956 42.059 -0.661 0.000 1.227 159 L HN 0.467 nan 8.230 nan 0.000 0.417 160 Y N 2.752 123.000 120.300 -0.085 0.000 2.341 160 Y HA 0.637 5.179 4.550 -0.014 0.000 0.337 160 Y C 0.368 176.249 175.900 -0.031 0.000 1.014 160 Y CA -0.473 57.624 58.100 -0.006 0.000 1.111 160 Y CB 1.886 40.317 38.460 -0.048 0.000 1.194 160 Y HN 0.547 nan 8.280 nan 0.000 0.462 161 S N 1.871 117.703 115.700 0.220 0.000 2.482 161 S HA 0.738 5.198 4.470 -0.016 0.000 0.303 161 S C -0.547 174.128 174.600 0.125 0.000 1.091 161 S CA -0.965 57.317 58.200 0.138 0.000 1.057 161 S CB 1.518 64.851 63.200 0.222 0.000 1.031 161 S HN 0.742 nan 8.310 nan 0.000 0.485 162 A N 2.271 125.076 122.820 -0.025 0.000 2.316 162 A HA 0.410 4.720 4.320 -0.016 0.000 0.311 162 A C -0.330 177.277 177.584 0.038 0.000 1.339 162 A CA -0.483 51.547 52.037 -0.012 0.000 0.960 162 A CB -0.046 18.907 19.000 -0.079 0.000 1.152 162 A HN 0.684 nan 8.150 nan 0.000 0.547 163 D N 3.451 123.919 120.400 0.114 0.000 2.441 163 D HA 0.157 4.787 4.640 -0.016 0.000 0.221 163 D C 0.966 177.327 176.300 0.102 0.000 1.156 163 D CA -0.151 53.928 54.000 0.132 0.000 0.896 163 D CB 0.713 41.705 40.800 0.319 0.000 1.028 163 D HN 0.529 nan 8.370 nan 0.000 0.509 164 L N 3.210 124.518 121.223 0.142 0.000 1.976 164 L HA -0.191 4.140 4.340 -0.016 0.000 0.209 164 L C 2.261 179.136 176.870 0.008 0.000 1.071 164 L CA 1.799 56.728 54.840 0.148 0.000 0.746 164 L CB -0.206 42.037 42.059 0.307 0.000 0.890 164 L HN 0.459 nan 8.230 nan 0.000 0.432 165 T N -3.122 111.425 114.554 -0.012 0.000 2.985 165 T HA 0.044 4.384 4.350 -0.016 0.000 0.266 165 T C 1.542 176.179 174.700 -0.105 0.000 1.076 165 T CA 0.647 62.667 62.100 -0.134 0.000 1.135 165 T CB -0.285 68.477 68.868 -0.176 0.000 0.890 165 T HN 0.365 nan 8.240 nan 0.000 0.480 166 A N 1.320 124.127 122.820 -0.022 0.000 2.275 166 A HA 0.352 4.662 4.320 -0.016 0.000 0.212 166 A C 1.016 178.594 177.584 -0.011 0.000 1.201 166 A CA 0.275 52.320 52.037 0.013 0.000 0.843 166 A CB -0.792 18.283 19.000 0.124 0.000 0.873 166 A HN 0.535 nan 8.150 nan 0.000 0.492 167 N N -0.627 118.064 118.700 -0.015 0.000 2.727 167 N HA -0.188 4.543 4.740 -0.016 0.000 0.251 167 N C -0.380 175.112 175.510 -0.031 0.000 1.040 167 N CA 1.519 54.576 53.050 0.012 0.000 0.712 167 N CB -1.256 37.259 38.487 0.046 0.000 0.912 167 N HN 0.837 nan 8.380 nan 0.000 0.545 168 K N -1.085 119.281 120.400 -0.058 0.000 2.571 168 K HA 0.643 4.953 4.320 -0.016 0.000 0.289 168 K C -1.161 175.340 176.600 -0.166 0.000 1.028 168 K CA -1.115 55.068 56.287 -0.172 0.000 0.895 168 K CB 1.090 33.378 32.500 -0.353 0.000 1.534 168 K HN -0.004 nan 8.250 nan 0.000 0.421 169 L N 1.287 122.364 121.223 -0.243 0.000 2.333 169 L HA 0.535 4.865 4.340 -0.016 0.000 0.280 169 L C -1.312 175.478 176.870 -0.133 0.000 1.004 169 L CA -0.661 54.094 54.840 -0.141 0.000 0.820 169 L CB 0.975 42.889 42.059 -0.242 0.000 1.247 169 L HN 0.561 nan 8.230 nan 0.000 0.416 170 W N 1.600 122.946 121.300 0.077 0.000 2.516 170 W HA 0.585 5.236 4.660 -0.014 0.000 0.343 170 W C -0.036 176.560 176.519 0.128 0.000 1.094 170 W CA -0.348 57.084 57.345 0.145 0.000 1.250 170 W CB 1.902 31.583 29.460 0.369 0.000 1.308 170 W HN 0.229 nan 8.180 nan 0.000 0.588 171 T N 1.720 116.444 114.554 0.282 0.000 2.841 171 T HA 0.387 4.728 4.350 -0.016 0.000 0.285 171 T C -1.319 173.319 174.700 -0.103 0.000 0.991 171 T CA -0.657 61.465 62.100 0.037 0.000 0.966 171 T CB 0.766 69.662 68.868 0.047 0.000 0.962 171 T HN 0.238 nan 8.240 nan 0.000 0.438 172 H N 0.466 119.460 119.070 -0.127 0.000 2.747 172 H HA 0.770 5.315 4.556 -0.018 0.000 0.371 172 H C 0.452 175.666 175.328 -0.191 0.000 1.161 172 H CA -0.546 55.409 56.048 -0.155 0.000 1.167 172 H CB 1.029 30.612 29.762 -0.298 0.000 1.732 172 H HN 0.682 nan 8.280 nan 0.000 0.544 173 R N 1.578 122.002 120.500 -0.127 0.000 2.346 173 R HA 0.437 4.767 4.340 -0.016 0.000 0.311 173 R C -0.401 175.716 176.300 -0.304 0.000 0.983 173 R CA -0.970 54.904 56.100 -0.377 0.000 0.880 173 R CB 0.522 30.658 30.300 -0.272 0.000 1.100 173 R HN 0.668 nan 8.270 nan 0.000 0.453 174 K N 3.722 123.905 120.400 -0.362 0.000 2.253 174 K HA 0.347 4.658 4.320 -0.016 0.000 0.277 174 K C -0.538 175.939 176.600 -0.206 0.000 1.053 174 K CA -0.252 55.915 56.287 -0.200 0.000 0.892 174 K CB 0.520 32.953 32.500 -0.112 0.000 1.102 174 K HN 0.600 nan 8.250 nan 0.000 0.469 175 L N 2.771 123.909 121.223 -0.143 0.000 2.476 175 L HA 0.119 4.450 4.340 -0.016 0.000 0.255 175 L C 1.721 178.524 176.870 -0.113 0.000 1.218 175 L CA -0.190 54.575 54.840 -0.125 0.000 0.819 175 L CB 0.642 42.644 42.059 -0.095 0.000 1.119 175 L HN 0.790 nan 8.230 nan 0.000 0.485 176 A N 0.473 123.231 122.820 -0.104 0.000 2.019 176 A HA -0.171 4.139 4.320 -0.016 0.000 0.219 176 A C 2.279 179.808 177.584 -0.091 0.000 1.164 176 A CA 1.820 53.795 52.037 -0.103 0.000 0.644 176 A CB -0.749 18.199 19.000 -0.087 0.000 0.805 176 A HN 0.884 nan 8.150 nan 0.000 0.449 177 S N -2.004 113.650 115.700 -0.076 0.000 2.474 177 S HA 0.277 4.737 4.470 -0.016 0.000 0.235 177 S C 1.578 176.139 174.600 -0.064 0.000 0.997 177 S CA 1.417 59.576 58.200 -0.068 0.000 0.949 177 S CB -0.304 62.859 63.200 -0.062 0.000 0.766 177 S HN 1.891 nan 8.310 nan 0.000 0.517 178 G N 0.397 109.168 108.800 -0.047 0.000 2.259 178 G HA2 -0.192 3.758 3.960 -0.016 0.000 0.217 178 G HA3 -0.192 3.758 3.960 -0.016 0.000 0.217 178 G C -0.159 174.775 174.900 0.058 0.000 1.001 178 G CA -0.037 45.075 45.100 0.019 0.000 0.627 178 G HN 0.588 nan 8.290 nan 0.000 0.501 179 E N 0.526 120.708 120.200 -0.029 0.000 2.392 179 E HA 0.489 4.829 4.350 -0.016 0.000 0.259 179 E C 0.716 177.270 176.600 -0.076 0.000 1.108 179 E CA 0.124 56.490 56.400 -0.057 0.000 0.916 179 E CB 2.012 31.666 29.700 -0.077 0.000 0.989 179 E HN 0.837 nan 8.360 nan 0.000 0.432 180 V N -1.530 118.282 119.914 -0.170 0.000 3.177 180 V HA 0.638 4.748 4.120 -0.016 0.000 0.319 180 V C -0.477 175.516 176.094 -0.168 0.000 1.125 180 V CA -0.695 61.462 62.300 -0.237 0.000 1.029 180 V CB 1.796 33.300 31.823 -0.533 0.000 1.119 180 V HN 0.856 nan 8.190 nan 0.000 0.452 181 E N 1.155 121.301 120.200 -0.090 0.000 2.321 181 E HA 0.427 4.767 4.350 -0.016 0.000 0.281 181 E C -1.636 174.937 176.600 -0.045 0.000 0.910 181 E CA -0.928 55.449 56.400 -0.038 0.000 0.770 181 E CB 2.271 31.932 29.700 -0.065 0.000 1.225 181 E HN 0.959 nan 8.360 nan 0.000 0.417 182 L N 4.566 125.730 121.223 -0.099 0.000 2.485 182 L HA 0.091 4.421 4.340 -0.016 0.000 0.275 182 L C -0.268 176.482 176.870 -0.199 0.000 1.207 182 L CA 0.701 55.320 54.840 -0.368 0.000 0.855 182 L CB 1.351 43.304 42.059 -0.177 0.000 1.114 182 L HN 0.667 nan 8.230 nan 0.000 0.485 183 V N 3.458 123.245 119.914 -0.211 0.000 2.911 183 V HA 0.638 4.748 4.120 -0.016 0.000 0.237 183 V C 0.844 176.921 176.094 -0.029 0.000 1.156 183 V CA 0.740 63.009 62.300 -0.052 0.000 1.180 183 V CB 0.397 32.235 31.823 0.025 0.000 0.932 183 V HN 1.076 nan 8.190 nan 0.000 0.483 184 G N -0.276 108.508 108.800 -0.026 0.000 2.317 184 G HA2 0.497 4.447 3.960 -0.016 0.000 0.293 184 G HA3 0.497 4.447 3.960 -0.016 0.000 0.293 184 G C -1.177 173.709 174.900 -0.023 0.000 1.287 184 G CA 0.305 45.401 45.100 -0.006 0.000 0.850 184 G HN 0.721 nan 8.290 nan 0.000 0.515 185 S N -2.048 113.551 115.700 -0.169 0.000 2.625 185 S HA 0.861 5.321 4.470 -0.016 0.000 0.271 185 S C -1.281 173.148 174.600 -0.286 0.000 1.161 185 S CA -0.469 57.511 58.200 -0.367 0.000 0.820 185 S CB 1.855 64.458 63.200 -0.994 0.000 1.137 185 S HN 1.743 nan 8.310 nan 0.000 0.470 186 V N 0.987 120.727 119.914 -0.291 0.000 2.888 186 V HA 0.510 4.620 4.120 -0.016 0.000 0.309 186 V C -1.156 174.822 176.094 -0.195 0.000 1.114 186 V CA -0.932 61.258 62.300 -0.184 0.000 0.940 186 V CB 1.891 33.657 31.823 -0.094 0.000 1.021 186 V HN 0.956 nan 8.190 nan 0.000 0.426 187 D N 2.283 122.599 120.400 -0.140 0.000 2.362 187 D HA 0.507 5.137 4.640 -0.016 0.000 0.242 187 D C 0.506 176.758 176.300 -0.080 0.000 1.132 187 D CA 0.224 54.155 54.000 -0.115 0.000 0.907 187 D CB 1.793 42.545 40.800 -0.080 0.000 1.195 187 D HN 0.886 nan 8.370 nan 0.000 0.429 188 A N 2.878 125.658 122.820 -0.066 0.000 2.448 188 A HA 0.210 4.521 4.320 -0.016 0.000 0.239 188 A C -1.261 176.264 177.584 -0.098 0.000 1.080 188 A CA -0.718 51.282 52.037 -0.061 0.000 0.779 188 A CB -0.143 18.842 19.000 -0.025 0.000 1.026 188 A HN 0.361 nan 8.150 nan 0.000 0.499 189 P HA -0.103 nan 4.420 nan 0.000 0.216 189 P C 0.162 177.404 177.300 -0.095 0.000 1.153 189 P CA 1.485 64.445 63.100 -0.233 0.000 0.858 189 P CB 0.218 31.595 31.700 -0.539 0.000 0.789 190 D N -2.997 117.356 120.400 -0.078 0.000 2.457 190 D HA 0.164 4.794 4.640 -0.016 0.000 0.240 190 D C -2.068 174.226 176.300 -0.009 0.000 1.041 190 D CA -2.417 51.562 54.000 -0.034 0.000 0.861 190 D CB 2.046 42.824 40.800 -0.038 0.000 1.394 190 D HN -0.232 nan 8.370 nan 0.000 0.473 191 P HA 0.003 nan 4.420 nan 0.000 0.219 191 P C 1.003 178.350 177.300 0.079 0.000 1.146 191 P CA 0.808 63.938 63.100 0.050 0.000 0.808 191 P CB 0.246 31.971 31.700 0.041 0.000 0.779 192 G N -1.554 107.232 108.800 -0.023 0.000 3.233 192 G HA2 -0.064 3.886 3.960 -0.016 0.000 0.227 192 G HA3 -0.064 3.886 3.960 -0.016 0.000 0.227 192 G C 0.917 175.598 174.900 -0.366 0.000 1.175 192 G CA -0.059 44.927 45.100 -0.191 0.000 0.781 192 G HN 0.123 nan 8.290 nan 0.000 0.542 193 D N 1.026 121.339 120.400 -0.144 0.000 2.084 193 D HA -0.032 4.598 4.640 -0.016 0.000 0.199 193 D C 0.260 176.543 176.300 -0.029 0.000 0.981 193 D CA 0.782 54.723 54.000 -0.098 0.000 0.841 193 D CB -0.239 40.545 40.800 -0.027 0.000 0.997 193 D HN 0.567 nan 8.370 nan 0.000 0.454 194 H N -0.451 118.628 119.070 0.015 0.000 3.194 194 H HA -0.081 4.465 4.556 -0.016 0.000 0.347 194 H C -2.448 172.903 175.328 0.038 0.000 1.106 194 H CA -0.927 55.143 56.048 0.037 0.000 1.110 194 H CB -1.299 28.497 29.762 0.057 0.000 1.586 194 H HN 0.165 nan 8.280 nan 0.000 0.391 195 P HA -0.018 nan 4.420 nan 0.000 0.264 195 P C 0.581 177.934 177.300 0.089 0.000 1.193 195 P CA 0.491 63.640 63.100 0.082 0.000 0.763 195 P CB 0.721 32.440 31.700 0.032 0.000 0.810 196 R N 2.612 123.159 120.500 0.079 0.000 2.412 196 R HA 0.176 4.506 4.340 -0.016 0.000 0.212 196 R C -0.424 175.944 176.300 0.114 0.000 0.878 196 R CA 0.144 56.277 56.100 0.056 0.000 1.022 196 R CB 0.672 30.953 30.300 -0.031 0.000 1.265 196 R HN 0.492 nan 8.270 nan 0.000 0.620 197 W N 0.925 122.131 121.300 -0.156 0.000 3.167 197 W HA 0.440 5.092 4.660 -0.014 0.000 0.324 197 W C -1.660 174.797 176.519 -0.104 0.000 1.230 197 W CA -0.617 56.615 57.345 -0.189 0.000 1.184 197 W CB 2.027 31.382 29.460 -0.175 0.000 1.414 197 W HN -0.227 nan 8.180 nan 0.000 0.551 198 V N 0.614 120.398 119.914 -0.217 0.000 2.808 198 V HA 0.920 5.031 4.120 -0.016 0.000 0.308 198 V C -0.603 175.496 176.094 0.008 0.000 1.099 198 V CA -0.876 61.389 62.300 -0.057 0.000 0.920 198 V CB 0.541 32.287 31.823 -0.128 0.000 1.014 198 V HN 0.731 nan 8.190 nan 0.000 0.425 202 P HA -0.148 nan 4.420 nan 0.000 0.218 202 P C 1.357 178.656 177.300 -0.002 0.000 1.146 202 P CA 2.446 65.436 63.100 -0.183 0.000 0.813 202 P CB 0.071 31.606 31.700 -0.274 0.000 0.778 203 T N -5.497 109.153 114.554 0.159 0.000 3.023 203 T HA 0.151 4.492 4.350 -0.016 0.000 0.266 203 T C 1.696 176.499 174.700 0.171 0.000 1.093 203 T CA 0.874 63.103 62.100 0.215 0.000 1.129 203 T CB -0.943 68.111 68.868 0.311 0.000 0.899 203 T HN 0.242 nan 8.240 nan 0.000 0.491 204 G N 1.535 110.446 108.800 0.185 0.000 2.176 204 G HA2 -0.287 3.664 3.960 -0.016 0.000 0.253 204 G HA3 -0.287 3.664 3.960 -0.016 0.000 0.253 204 G C 0.844 175.780 174.900 0.061 0.000 0.979 204 G CA 0.271 45.445 45.100 0.123 0.000 0.641 204 G HN 0.514 nan 8.290 nan 0.000 0.530 205 N N -0.699 118.054 118.700 0.089 0.000 2.376 205 N HA 0.156 4.886 4.740 -0.016 0.000 0.177 205 N C 0.269 175.616 175.510 -0.272 0.000 1.024 205 N CA 0.940 53.954 53.050 -0.061 0.000 0.893 205 N CB 0.057 38.568 38.487 0.039 0.000 0.980 205 N HN 0.547 nan 8.380 nan 0.000 0.439 206 Y N -0.396 119.827 120.300 -0.128 0.000 2.545 206 Y HA 0.558 5.098 4.550 -0.016 0.000 0.348 206 Y C -0.391 175.225 175.900 -0.475 0.000 1.002 206 Y CA -0.971 56.965 58.100 -0.274 0.000 1.039 206 Y CB 2.289 40.576 38.460 -0.288 0.000 1.271 206 Y HN -0.232 nan 8.280 nan 0.000 0.467 207 L N 2.534 123.511 121.223 -0.410 0.000 2.401 207 L HA 0.670 5.000 4.340 -0.016 0.000 0.266 207 L C -2.078 174.471 176.870 -0.536 0.000 0.991 207 L CA -0.716 53.809 54.840 -0.526 0.000 0.818 207 L CB 1.853 43.645 42.059 -0.445 0.000 1.321 207 L HN 0.650 nan 8.230 nan 0.000 0.413 208 Y N 3.210 123.572 120.300 0.103 0.000 2.341 208 Y HA 0.742 5.282 4.550 -0.016 0.000 0.338 208 Y C 0.194 176.157 175.900 0.105 0.000 0.965 208 Y CA -0.801 57.374 58.100 0.125 0.000 1.108 208 Y CB 1.957 40.445 38.460 0.047 0.000 1.180 208 Y HN 0.634 nan 8.280 nan 0.000 0.458 209 A N 4.840 127.821 122.820 0.270 0.000 2.287 209 A HA 0.648 4.958 4.320 -0.016 0.000 0.317 209 A C -0.913 176.772 177.584 0.168 0.000 1.220 209 A CA -0.645 51.489 52.037 0.161 0.000 0.835 209 A CB 0.648 19.702 19.000 0.091 0.000 1.180 209 A HN 0.928 nan 8.150 nan 0.000 0.500 213 A N 0.903 123.714 122.820 -0.016 0.000 1.970 213 A HA 0.227 4.537 4.320 -0.016 0.000 0.216 213 A C 2.042 179.558 177.584 -0.113 0.000 1.170 213 A CA 1.487 53.456 52.037 -0.114 0.000 0.645 213 A CB -0.517 18.234 19.000 -0.414 0.000 0.816 213 A HN 0.324 nan 8.150 nan 0.000 0.447 214 G N -0.665 108.067 108.800 -0.113 0.000 2.744 214 G HA2 -0.008 3.942 3.960 -0.016 0.000 0.211 214 G HA3 -0.008 3.942 3.960 -0.016 0.000 0.211 214 G C 0.435 175.318 174.900 -0.028 0.000 1.143 214 G CA 0.275 45.331 45.100 -0.073 0.000 0.788 214 G HN 0.468 nan 8.290 nan 0.000 0.534 215 N N 0.136 118.832 118.700 -0.006 0.000 2.667 215 N HA -0.161 4.569 4.740 -0.016 0.000 0.263 215 N C 0.122 175.638 175.510 0.009 0.000 1.038 215 N CA 1.646 54.700 53.050 0.008 0.000 0.749 215 N CB -0.744 37.744 38.487 0.001 0.000 0.892 215 N HN 0.875 nan 8.380 nan 0.000 0.546 216 R N -1.641 118.876 120.500 0.029 0.000 2.728 216 R HA 0.538 4.868 4.340 -0.016 0.000 0.274 216 R C -1.368 174.975 176.300 0.071 0.000 1.032 216 R CA -0.992 55.141 56.100 0.056 0.000 0.866 216 R CB 0.852 31.173 30.300 0.035 0.000 1.263 216 R HN -0.072 nan 8.270 nan 0.000 0.475 217 I N 1.413 122.038 120.570 0.092 0.000 2.359 217 I HA 0.375 4.535 4.170 -0.016 0.000 0.294 217 I C -0.296 175.909 176.117 0.146 0.000 0.987 217 I CA -0.832 60.513 61.300 0.075 0.000 1.225 217 I CB 1.522 39.458 38.000 -0.107 0.000 1.366 217 I HN 0.620 nan 8.210 nan 0.000 0.466 218 C N 5.070 124.480 119.300 0.183 0.000 2.382 218 C HA 0.345 4.795 4.460 -0.016 0.000 0.327 218 C C 0.560 175.724 174.990 0.290 0.000 1.250 218 C CA -0.704 58.447 59.018 0.222 0.000 1.707 218 C CB 1.432 29.202 27.740 0.050 0.000 2.272 218 C HN 0.719 nan 8.230 nan 0.000 0.506 219 E N 1.528 121.877 120.200 0.248 0.000 2.227 219 E HA 0.432 4.772 4.350 -0.016 0.000 0.282 219 E C -1.707 174.885 176.600 -0.013 0.000 1.015 219 E CA -0.207 56.336 56.400 0.238 0.000 0.823 219 E CB 0.689 30.547 29.700 0.264 0.000 1.081 219 E HN 0.660 nan 8.360 nan 0.000 0.396 220 Y N 2.099 122.466 120.300 0.113 0.000 2.391 220 Y HA 0.323 4.864 4.550 -0.015 0.000 0.341 220 Y C -0.244 175.543 175.900 -0.188 0.000 0.965 220 Y CA -0.803 57.283 58.100 -0.024 0.000 1.067 220 Y CB 1.961 40.361 38.460 -0.100 0.000 1.199 220 Y HN 0.303 nan 8.280 nan 0.000 0.450 221 V N 5.309 125.099 119.914 -0.208 0.000 2.539 221 V HA 0.474 4.585 4.120 -0.016 0.000 0.292 221 V C -0.286 175.599 176.094 -0.349 0.000 1.045 221 V CA -0.675 61.259 62.300 -0.610 0.000 0.945 221 V CB 0.850 32.307 31.823 -0.611 0.000 0.993 221 V HN 0.687 nan 8.190 nan 0.000 0.464 222 I N 5.727 126.068 120.570 -0.383 0.000 2.337 222 I HA 0.218 4.378 4.170 -0.016 0.000 0.291 222 I C 0.110 176.092 176.117 -0.226 0.000 1.046 222 I CA -0.235 60.915 61.300 -0.251 0.000 1.324 222 I CB 0.891 38.759 38.000 -0.220 0.000 1.409 222 I HN 0.617 nan 8.210 nan 0.000 0.494 223 D N 10.526 130.812 120.400 -0.190 0.000 2.363 223 D HA 0.036 4.666 4.640 -0.016 0.000 0.263 223 D C -1.211 174.919 176.300 -0.283 0.000 1.258 223 D CA -1.995 51.887 54.000 -0.196 0.000 0.907 223 D CB 1.193 41.902 40.800 -0.151 0.000 1.107 223 D HN 0.293 nan 8.370 nan 0.000 0.495 224 P HA -0.153 nan 4.420 nan 0.000 0.222 224 P C 0.967 177.987 177.300 -0.466 0.000 1.147 224 P CA 0.805 63.677 63.100 -0.381 0.000 0.790 224 P CB 0.249 31.822 31.700 -0.210 0.000 0.780 225 A N 0.526 123.170 122.820 -0.294 0.000 1.898 225 A HA -0.107 4.203 4.320 -0.016 0.000 0.216 225 A C 2.187 179.635 177.584 -0.227 0.000 1.181 225 A CA 2.578 54.488 52.037 -0.212 0.000 0.620 225 A CB -1.523 17.399 19.000 -0.129 0.000 0.819 225 A HN 0.400 nan 8.150 nan 0.000 0.442 226 T N -5.847 108.559 114.554 -0.247 0.000 2.985 226 T HA 0.336 4.676 4.350 -0.016 0.000 0.254 226 T C 0.483 175.081 174.700 -0.169 0.000 1.021 226 T CA 0.477 62.487 62.100 -0.150 0.000 0.957 226 T CB -0.053 68.766 68.868 -0.082 0.000 1.047 226 T HN 0.542 nan 8.240 nan 0.000 0.511 230 V N 2.694 122.697 119.914 0.148 0.000 2.448 230 V HA 0.249 4.359 4.120 -0.016 0.000 0.295 230 V C -0.366 175.760 176.094 0.052 0.000 1.025 230 V CA -0.718 61.648 62.300 0.111 0.000 0.859 230 V CB 1.663 33.468 31.823 -0.030 0.000 0.988 230 V HN 0.664 nan 8.190 nan 0.000 0.431 231 Y N 3.978 124.118 120.300 -0.267 0.000 2.526 231 Y HA 0.164 4.704 4.550 -0.017 0.000 0.330 231 Y C 1.652 177.194 175.900 -0.597 0.000 1.156 231 Y CA 0.255 57.896 58.100 -0.764 0.000 1.419 231 Y CB 1.394 39.416 38.460 -0.730 0.000 1.250 231 Y HN 0.832 nan 8.280 nan 0.000 0.540 232 T N 1.161 115.218 114.554 -0.828 0.000 3.107 232 T HA 0.069 4.409 4.350 -0.016 0.000 0.249 232 T C 0.350 174.475 174.700 -0.957 0.000 1.096 232 T CA 0.956 62.621 62.100 -0.725 0.000 1.012 232 T CB -0.343 68.215 68.868 -0.517 0.000 0.977 232 T HN 0.914 nan 8.240 nan 0.000 0.527 233 H N -0.304 117.767 119.070 -1.665 0.000 3.270 233 H HA -0.129 4.418 4.556 -0.016 0.000 0.215 233 H C -0.537 174.436 175.328 -0.591 0.000 1.133 233 H CA 0.987 56.277 56.048 -1.262 0.000 1.150 233 H CB -2.339 27.073 29.762 -0.582 0.000 1.166 233 H HN 0.704 nan 8.280 nan 0.000 0.315 234 H N 0.627 119.405 119.070 -0.488 0.000 2.488 234 H HA 0.507 5.053 4.556 -0.016 0.000 0.322 234 H C 0.391 175.617 175.328 -0.170 0.000 1.078 234 H CA 0.118 56.007 56.048 -0.266 0.000 1.260 234 H CB 1.528 31.213 29.762 -0.128 0.000 1.425 234 H HN 0.327 nan 8.280 nan 0.000 0.471 235 S N 2.976 118.537 115.700 -0.232 0.000 2.627 235 S HA 0.682 5.142 4.470 -0.016 0.000 0.283 235 S C -1.341 172.879 174.600 -0.634 0.000 1.127 235 S CA -0.865 57.232 58.200 -0.171 0.000 0.863 235 S CB 1.721 64.928 63.200 0.011 0.000 1.121 235 S HN 0.356 nan 8.310 nan 0.000 0.479 236 F N 1.050 121.006 119.950 0.011 0.000 2.578 236 F HA 0.633 5.150 4.527 -0.017 0.000 0.311 236 F C -2.485 173.355 175.800 0.066 0.000 1.094 236 F CA -2.017 56.018 58.000 0.058 0.000 0.923 236 F CB 2.406 41.490 39.000 0.139 0.000 1.230 236 F HN 0.400 nan 8.300 nan 0.000 0.450 237 P HA 0.104 nan 4.420 nan 0.000 0.275 237 P C -0.225 177.131 177.300 0.093 0.000 1.227 237 P CA -0.168 62.980 63.100 0.081 0.000 0.781 237 P CB 1.720 33.420 31.700 -0.001 0.000 0.906 238 L N 2.731 123.964 121.223 0.017 0.000 2.766 238 L HA 0.365 4.695 4.340 -0.016 0.000 0.242 238 L C 0.782 177.570 176.870 -0.136 0.000 1.136 238 L CA 0.122 54.965 54.840 0.005 0.000 0.933 238 L CB -0.550 41.537 42.059 0.047 0.000 1.241 238 L HN 0.431 nan 8.230 nan 0.000 0.522 239 I N -5.024 115.385 120.570 -0.268 0.000 2.894 239 I HA 0.552 4.712 4.170 -0.016 0.000 0.302 239 I C -2.677 173.118 176.117 -0.538 0.000 1.188 239 I CA -2.306 58.628 61.300 -0.609 0.000 1.014 239 I CB 2.052 39.686 38.000 -0.610 0.000 1.242 239 I HN -0.230 nan 8.210 nan 0.000 0.430 240 P HA 0.184 nan 4.420 nan 0.000 0.262 240 P C -2.480 174.671 177.300 -0.248 0.000 1.182 240 P CA -0.317 62.546 63.100 -0.395 0.000 0.761 240 P CB -0.217 31.258 31.700 -0.375 0.000 0.795 241 P HA 0.044 nan 4.420 nan 0.000 0.264 241 P C 1.075 178.326 177.300 -0.082 0.000 1.193 241 P CA 1.252 64.292 63.100 -0.100 0.000 0.763 241 P CB 0.225 31.884 31.700 -0.068 0.000 0.810 242 G N 3.143 111.904 108.800 -0.064 0.000 2.234 242 G HA2 -0.310 3.640 3.960 -0.016 0.000 0.260 242 G HA3 -0.310 3.640 3.960 -0.016 0.000 0.260 242 G C 0.384 175.265 174.900 -0.032 0.000 0.987 242 G CA -0.161 44.916 45.100 -0.038 0.000 0.625 242 G HN 0.619 nan 8.290 nan 0.000 0.532 243 I N 2.743 123.273 120.570 -0.067 0.000 2.775 243 I HA 0.269 4.429 4.170 -0.016 0.000 0.290 243 I C -1.443 174.697 176.117 0.038 0.000 1.203 243 I CA -1.407 59.870 61.300 -0.039 0.000 1.433 243 I CB 0.737 38.647 38.000 -0.149 0.000 1.354 243 I HN -0.040 nan 8.210 nan 0.000 0.579 244 P HA 0.034 nan 4.420 nan 0.000 0.262 244 P C -0.912 176.513 177.300 0.208 0.000 1.199 244 P CA 0.267 63.435 63.100 0.113 0.000 0.763 244 P CB 0.316 32.078 31.700 0.102 0.000 0.790 245 D N 0.785 121.286 120.400 0.169 0.000 2.636 245 D HA 0.081 4.711 4.640 -0.016 0.000 0.270 245 D C 0.234 176.599 176.300 0.108 0.000 1.430 245 D CA -0.252 53.886 54.000 0.231 0.000 0.796 245 D CB -0.176 40.800 40.800 0.294 0.000 1.117 245 D HN 0.201 nan 8.370 nan 0.000 0.480 246 R N 0.890 121.429 120.500 0.064 0.000 2.393 246 R HA 0.439 4.769 4.340 -0.016 0.000 0.315 246 R C -0.647 175.664 176.300 0.019 0.000 0.952 246 R CA -0.748 55.373 56.100 0.035 0.000 0.842 246 R CB 0.525 30.845 30.300 0.034 0.000 1.163 246 R HN 0.173 nan 8.270 nan 0.000 0.450 247 D N 4.465 124.868 120.400 0.004 0.000 2.371 247 D HA 0.094 4.724 4.640 -0.016 0.000 0.256 247 D C -1.457 174.851 176.300 0.012 0.000 1.193 247 D CA -1.961 52.039 54.000 -0.001 0.000 0.881 247 D CB 1.836 42.631 40.800 -0.008 0.000 1.143 247 D HN 0.300 nan 8.370 nan 0.000 0.473 248 P HA 0.009 nan 4.420 nan 0.000 0.230 248 P C 0.248 177.558 177.300 0.016 0.000 1.158 248 P CA 0.885 63.995 63.100 0.017 0.000 0.769 248 P CB 0.084 31.795 31.700 0.017 0.000 0.807 249 E N -0.775 119.435 120.200 0.016 0.000 2.723 249 E HA 0.426 4.766 4.350 -0.016 0.000 0.219 249 E C 0.533 177.145 176.600 0.020 0.000 1.060 249 E CA 0.013 56.424 56.400 0.017 0.000 1.291 249 E CB -0.761 28.949 29.700 0.017 0.000 1.265 249 E HN 0.137 nan 8.360 nan 0.000 0.438 250 T N -3.000 111.566 114.554 0.021 0.000 3.830 250 T HA 0.211 4.551 4.350 -0.016 0.000 0.283 250 T C 1.883 176.600 174.700 0.027 0.000 0.919 250 T CA 0.282 62.397 62.100 0.025 0.000 0.712 250 T CB -0.448 68.436 68.868 0.027 0.000 1.177 250 T HN 1.533 nan 8.240 nan 0.000 0.879 251 G N 2.081 110.896 108.800 0.024 0.000 2.382 251 G HA2 -0.200 3.750 3.960 -0.016 0.000 0.259 251 G HA3 -0.200 3.750 3.960 -0.016 0.000 0.259 251 G C 0.389 175.307 174.900 0.030 0.000 1.009 251 G CA 1.632 46.747 45.100 0.026 0.000 0.625 251 G HN 1.162 nan 8.290 nan 0.000 0.541 252 K N 1.009 121.429 120.400 0.033 0.000 2.202 252 K HA 0.709 5.019 4.320 -0.016 0.000 0.264 252 K C 1.191 177.806 176.600 0.026 0.000 1.010 252 K CA 0.505 56.816 56.287 0.040 0.000 0.940 252 K CB 0.033 32.565 32.500 0.053 0.000 0.983 252 K HN 1.798 nan 8.250 nan 0.000 0.475 253 G N 0.117 108.935 108.800 0.031 0.000 2.464 253 G HA2 0.279 4.229 3.960 -0.016 0.000 0.231 253 G HA3 0.279 4.229 3.960 -0.016 0.000 0.231 253 G C 0.808 175.687 174.900 -0.035 0.000 1.267 253 G CA -0.310 44.803 45.100 0.021 0.000 0.863 253 G HN 0.653 nan 8.290 nan 0.000 0.559 254 L N 0.742 121.908 121.223 -0.096 0.000 2.477 254 L HA 0.232 4.562 4.340 -0.016 0.000 0.220 254 L C -0.088 176.410 176.870 -0.620 0.000 1.106 254 L CA 0.229 54.861 54.840 -0.347 0.000 0.851 254 L CB -0.075 41.719 42.059 -0.441 0.000 0.994 254 L HN 0.470 nan 8.230 nan 0.000 0.462 255 Y N -0.685 119.624 120.300 0.015 0.000 2.462 255 Y HA 0.534 5.074 4.550 -0.017 0.000 0.346 255 Y C -0.142 175.759 175.900 0.003 0.000 0.976 255 Y CA -0.970 57.139 58.100 0.015 0.000 1.044 255 Y CB 1.503 39.984 38.460 0.035 0.000 1.230 255 Y HN -0.192 nan 8.280 nan 0.000 0.455 256 R N 1.758 122.334 120.500 0.127 0.000 2.500 256 R HA 0.668 4.999 4.340 -0.016 0.000 0.299 256 R C -0.770 175.554 176.300 0.041 0.000 1.038 256 R CA -0.888 55.251 56.100 0.064 0.000 0.903 256 R CB 1.762 32.077 30.300 0.024 0.000 1.177 256 R HN 0.813 nan 8.270 nan 0.000 0.455 257 A N 1.873 124.714 122.820 0.035 0.000 2.520 257 A HA -0.022 4.288 4.320 -0.016 0.000 0.235 257 A C 0.200 177.748 177.584 -0.060 0.000 1.065 257 A CA 0.292 52.332 52.037 0.005 0.000 0.764 257 A CB 0.327 19.336 19.000 0.013 0.000 1.002 257 A HN 0.844 nan 8.150 nan 0.000 0.502 258 D N -0.160 120.176 120.400 -0.107 0.000 3.094 258 D HA 0.347 4.977 4.640 -0.016 0.000 0.267 258 D C -0.187 175.883 176.300 -0.384 0.000 1.542 258 D CA 0.646 54.515 54.000 -0.218 0.000 1.157 258 D CB 0.411 41.093 40.800 -0.197 0.000 1.098 258 D HN 0.352 nan 8.370 nan 0.000 0.340 259 V N -0.139 119.511 119.914 -0.440 0.000 3.078 259 V HA 0.529 4.639 4.120 -0.016 0.000 0.311 259 V C -0.932 174.926 176.094 -0.394 0.000 1.138 259 V CA -0.766 61.048 62.300 -0.811 0.000 1.007 259 V CB 1.903 33.129 31.823 -0.995 0.000 1.045 259 V HN 0.688 nan 8.190 nan 0.000 0.432 260 C N 2.260 121.369 119.300 -0.317 0.000 2.698 260 C HA 1.036 5.486 4.460 -0.016 0.000 0.309 260 C C -0.319 174.781 174.990 0.184 0.000 1.186 260 C CA -0.620 58.415 59.018 0.029 0.000 1.474 260 C CB 0.434 28.241 27.740 0.112 0.000 2.020 260 C HN 1.476 nan 8.230 nan 0.000 0.474 261 A N 2.742 125.661 122.820 0.164 0.000 2.547 261 A HA 0.767 5.077 4.320 -0.016 0.000 0.297 261 A C -1.396 176.249 177.584 0.102 0.000 1.056 261 A CA -0.460 51.706 52.037 0.216 0.000 0.688 261 A CB 0.742 19.906 19.000 0.273 0.000 1.282 261 A HN 0.913 nan 8.150 nan 0.000 0.400 262 L N 1.658 122.942 121.223 0.102 0.000 2.395 262 L HA 0.549 4.879 4.340 -0.016 0.000 0.269 262 L C 1.470 178.349 176.870 0.015 0.000 1.133 262 L CA 0.364 55.207 54.840 0.005 0.000 0.812 262 L CB 1.273 43.353 42.059 0.034 0.000 1.125 262 L HN 0.911 nan 8.230 nan 0.000 0.452 263 T N -1.476 113.047 114.554 -0.053 0.000 2.816 263 T HA 0.133 4.473 4.350 -0.016 0.000 0.282 263 T C 1.136 175.891 174.700 0.093 0.000 0.993 263 T CA -0.252 61.868 62.100 0.034 0.000 0.994 263 T CB 0.217 69.108 68.868 0.038 0.000 1.025 263 T HN 0.409 nan 8.240 nan 0.000 0.529 264 F N 1.749 121.698 119.950 -0.003 0.000 2.063 264 F HA -0.202 4.315 4.527 -0.017 0.000 0.298 264 F C 2.615 178.430 175.800 0.025 0.000 1.109 264 F CA 2.584 60.583 58.000 -0.003 0.000 1.212 264 F CB -1.082 37.919 39.000 0.002 0.000 0.973 264 F HN 0.704 nan 8.300 nan 0.000 0.480 265 S N -0.548 114.984 115.700 -0.281 0.000 2.453 265 S HA 0.141 4.601 4.470 -0.016 0.000 0.231 265 S C 1.972 176.415 174.600 -0.262 0.000 1.005 265 S CA 0.939 58.906 58.200 -0.388 0.000 0.949 265 S CB -0.753 62.384 63.200 -0.105 0.000 0.774 265 S HN 1.263 nan 8.310 nan 0.000 0.510 266 G N 1.311 110.009 108.800 -0.170 0.000 2.176 266 G HA2 -0.281 3.669 3.960 -0.016 0.000 0.253 266 G HA3 -0.281 3.669 3.960 -0.016 0.000 0.253 266 G C 0.811 175.617 174.900 -0.157 0.000 0.979 266 G CA 0.491 45.489 45.100 -0.171 0.000 0.641 266 G HN 0.552 nan 8.290 nan 0.000 0.530 267 K N -1.038 119.229 120.400 -0.222 0.000 2.365 267 K HA 0.233 4.543 4.320 -0.016 0.000 0.197 267 K C 0.578 176.740 176.600 -0.730 0.000 1.042 267 K CA 0.800 56.805 56.287 -0.471 0.000 0.987 267 K CB 0.158 32.259 32.500 -0.664 0.000 0.779 267 K HN 0.563 nan 8.250 nan 0.000 0.484 271 A N 1.349 124.256 122.820 0.145 0.000 2.594 271 A HA 0.954 5.264 4.320 -0.016 0.000 0.291 271 A C -1.107 176.494 177.584 0.029 0.000 1.105 271 A CA -0.207 51.879 52.037 0.081 0.000 0.694 271 A CB 2.022 21.111 19.000 0.149 0.000 1.291 271 A HN 1.218 nan 8.150 nan 0.000 0.410 272 S N -0.450 115.243 115.700 -0.012 0.000 2.671 272 S HA 0.933 5.393 4.470 -0.016 0.000 0.277 272 S C -0.567 174.028 174.600 -0.008 0.000 1.165 272 S CA 0.085 58.277 58.200 -0.012 0.000 0.822 272 S CB 1.410 64.579 63.200 -0.052 0.000 1.150 272 S HN 2.340 nan 8.310 nan 0.000 0.479 273 S N -0.072 115.647 115.700 0.031 0.000 2.550 273 S HA 0.794 5.254 4.470 -0.016 0.000 0.270 273 S C -1.057 173.585 174.600 0.070 0.000 1.145 273 S CA -1.154 57.078 58.200 0.054 0.000 0.852 273 S CB 1.627 64.891 63.200 0.108 0.000 1.119 273 S HN 1.163 nan 8.310 nan 0.000 0.465 274 R N 0.858 121.387 120.500 0.049 0.000 2.832 274 R HA 0.876 5.206 4.340 -0.016 0.000 0.271 274 R C -0.511 175.829 176.300 0.066 0.000 0.996 274 R CA -0.950 55.153 56.100 0.005 0.000 0.977 274 R CB 1.454 31.688 30.300 -0.110 0.000 1.168 274 R HN 0.825 nan 8.270 nan 0.000 0.482 275 A N 1.109 123.914 122.820 -0.025 0.000 2.295 275 A HA 0.299 4.609 4.320 -0.016 0.000 0.318 275 A C 0.017 177.442 177.584 -0.265 0.000 1.134 275 A CA -0.916 51.022 52.037 -0.164 0.000 0.827 275 A CB 0.755 19.686 19.000 -0.116 0.000 1.136 275 A HN 0.840 nan 8.150 nan 0.000 0.493 276 N N 0.250 118.770 118.700 -0.301 0.000 2.398 276 N HA 0.060 4.790 4.740 -0.016 0.000 0.188 276 N C -0.445 174.969 175.510 -0.161 0.000 1.122 276 N CA 0.769 53.688 53.050 -0.218 0.000 0.866 276 N CB 0.180 38.574 38.487 -0.155 0.000 0.970 276 N HN 0.557 nan 8.380 nan 0.000 0.462 277 K N -0.503 119.800 120.400 -0.162 0.000 2.371 277 K HA 0.281 4.592 4.320 -0.016 0.000 0.251 277 K C -0.071 176.519 176.600 -0.017 0.000 0.934 277 K CA -0.661 55.627 56.287 0.002 0.000 0.798 277 K CB 1.409 33.915 32.500 0.009 0.000 1.204 277 K HN -0.249 nan 8.250 nan 0.000 0.427 278 F N 1.732 121.647 119.950 -0.058 0.000 2.333 278 F HA -0.157 4.360 4.527 -0.016 0.000 0.300 278 F C 2.256 178.041 175.800 -0.024 0.000 1.083 278 F CA 1.034 59.010 58.000 -0.040 0.000 1.395 278 F CB -0.044 38.940 39.000 -0.026 0.000 1.056 278 F HN 0.623 nan 8.300 nan 0.000 0.529 279 E N 0.718 121.010 120.200 0.152 0.000 2.481 279 E HA -0.024 4.316 4.350 -0.016 0.000 0.195 279 E C 0.399 177.027 176.600 0.047 0.000 1.047 279 E CA 0.380 56.833 56.400 0.087 0.000 0.867 279 E CB -0.248 29.496 29.700 0.074 0.000 0.858 279 E HN 0.325 nan 8.360 nan 0.000 0.513 280 L N 1.421 122.657 121.223 0.022 0.000 2.360 280 L HA 0.311 4.641 4.340 -0.016 0.000 0.271 280 L C 0.373 177.240 176.870 -0.005 0.000 1.057 280 L CA -0.881 53.980 54.840 0.034 0.000 0.803 280 L CB 1.404 43.479 42.059 0.027 0.000 1.207 280 L HN -0.104 nan 8.230 nan 0.000 0.445 281 Q N 0.154 119.945 119.800 -0.014 0.000 2.230 281 Q HA 0.436 4.766 4.340 -0.016 0.000 0.248 281 Q C 0.165 176.007 176.000 -0.264 0.000 0.915 281 Q CA -0.445 55.251 55.803 -0.179 0.000 0.900 281 Q CB 1.761 30.322 28.738 -0.296 0.000 1.229 281 Q HN 0.768 nan 8.270 nan 0.000 0.439 282 G N 0.611 109.235 108.800 -0.294 0.000 2.543 282 G HA2 0.451 4.401 3.960 -0.016 0.000 0.290 282 G HA3 0.451 4.401 3.960 -0.016 0.000 0.290 282 G C -1.264 173.300 174.900 -0.561 0.000 1.310 282 G CA -0.123 44.850 45.100 -0.210 0.000 1.025 282 G HN 0.479 nan 8.290 nan 0.000 0.502 283 Y N -1.860 118.428 120.300 -0.020 0.000 2.581 283 Y HA 0.606 5.146 4.550 -0.017 0.000 0.345 283 Y C -0.224 175.652 175.900 -0.041 0.000 1.036 283 Y CA -0.800 57.278 58.100 -0.036 0.000 1.042 283 Y CB 2.541 40.966 38.460 -0.059 0.000 1.289 283 Y HN 0.457 nan 8.280 nan 0.000 0.471 284 I N 1.624 122.284 120.570 0.151 0.000 2.582 284 I HA 0.865 5.026 4.170 -0.016 0.000 0.292 284 I C -1.329 174.849 176.117 0.102 0.000 1.066 284 I CA -0.573 60.778 61.300 0.085 0.000 1.053 284 I CB 1.264 39.261 38.000 -0.004 0.000 1.241 284 I HN 0.760 nan 8.210 nan 0.000 0.421 285 A N 4.604 127.336 122.820 -0.146 0.000 2.423 285 A HA 0.937 5.247 4.320 -0.016 0.000 0.304 285 A C -0.709 176.192 177.584 -1.139 0.000 1.104 285 A CA -0.504 51.106 52.037 -0.710 0.000 0.757 285 A CB 1.747 20.461 19.000 -0.477 0.000 1.313 285 A HN 0.821 nan 8.150 nan 0.000 0.423 286 G N -0.305 107.253 108.800 -2.070 0.000 2.591 286 G HA2 0.683 4.633 3.960 -0.016 0.000 0.306 286 G HA3 0.683 4.633 3.960 -0.016 0.000 0.306 286 G C -1.394 172.722 174.900 -1.308 0.000 1.334 286 G CA -0.406 43.875 45.100 -1.365 0.000 0.981 286 G HN 0.427 nan 8.290 nan 0.000 0.491 287 F N -0.018 119.674 119.950 -0.430 0.000 2.588 287 F HA 0.602 5.120 4.527 -0.016 0.000 0.314 287 F C 0.270 175.950 175.800 -0.200 0.000 1.069 287 F CA -0.965 56.815 58.000 -0.367 0.000 0.931 287 F CB 2.996 41.687 39.000 -0.514 0.000 1.260 287 F HN 0.319 nan 8.300 nan 0.000 0.465 288 K N 2.645 123.051 120.400 0.010 0.000 2.182 288 K HA 0.729 5.039 4.320 -0.016 0.000 0.262 288 K C -1.616 174.878 176.600 -0.177 0.000 0.957 288 K CA -0.484 55.769 56.287 -0.057 0.000 0.842 288 K CB 1.033 33.535 32.500 0.003 0.000 1.099 288 K HN 0.653 nan 8.250 nan 0.000 0.438 289 L N 4.525 125.601 121.223 -0.244 0.000 2.322 289 L HA 0.520 4.850 4.340 -0.016 0.000 0.281 289 L C 0.350 177.115 176.870 -0.175 0.000 1.014 289 L CA -1.053 53.663 54.840 -0.207 0.000 0.815 289 L CB 1.644 43.620 42.059 -0.138 0.000 1.247 289 L HN 0.592 nan 8.230 nan 0.000 0.421 290 R N 1.026 121.418 120.500 -0.180 0.000 2.827 290 R HA 0.008 4.338 4.340 -0.016 0.000 0.269 290 R C 0.372 176.601 176.300 -0.119 0.000 1.048 290 R CA -0.581 55.433 56.100 -0.143 0.000 1.173 290 R CB 0.684 30.899 30.300 -0.142 0.000 1.070 290 R HN 0.584 nan 8.270 nan 0.000 0.498 291 D N 0.625 120.988 120.400 -0.063 0.000 2.178 291 D HA -0.142 4.488 4.640 -0.016 0.000 0.201 291 D C 1.759 178.055 176.300 -0.006 0.000 0.980 291 D CA 1.371 55.373 54.000 0.004 0.000 0.842 291 D CB -0.282 40.523 40.800 0.008 0.000 0.948 291 D HN 0.640 nan 8.370 nan 0.000 0.472 292 C N -1.331 117.925 119.300 -0.075 0.000 2.472 292 C HA 0.491 4.941 4.460 -0.016 0.000 0.278 292 C C 1.970 176.832 174.990 -0.214 0.000 1.447 292 C CA 0.276 59.266 59.018 -0.048 0.000 1.773 292 C CB -0.406 27.344 27.740 0.017 0.000 1.793 292 C HN 0.420 nan 8.230 nan 0.000 0.544 293 G N 0.715 109.160 108.800 -0.592 0.000 2.316 293 G HA2 -0.143 3.807 3.960 -0.016 0.000 0.203 293 G HA3 -0.143 3.807 3.960 -0.016 0.000 0.203 293 G C 0.266 174.581 174.900 -0.976 0.000 0.999 293 G CA 0.182 44.653 45.100 -1.048 0.000 0.649 293 G HN 1.039 nan 8.290 nan 0.000 0.489 294 S N 0.507 115.543 115.700 -1.106 0.000 2.584 294 S HA 0.612 5.072 4.470 -0.016 0.000 0.270 294 S C 0.479 174.844 174.600 -0.393 0.000 1.346 294 S CA -0.329 57.310 58.200 -0.935 0.000 1.018 294 S CB 1.295 64.189 63.200 -0.510 0.000 0.899 294 S HN 0.556 nan 8.310 nan 0.000 0.542 295 I N 1.669 122.108 120.570 -0.220 0.000 2.337 295 I HA 0.139 4.300 4.170 -0.016 0.000 0.291 295 I C 1.630 177.656 176.117 -0.151 0.000 1.046 295 I CA -0.114 61.047 61.300 -0.233 0.000 1.324 295 I CB 0.721 38.514 38.000 -0.346 0.000 1.409 295 I HN 0.920 nan 8.210 nan 0.000 0.494 296 E N 7.232 127.338 120.200 -0.158 0.000 2.046 296 E HA -0.096 4.244 4.350 -0.016 0.000 0.190 296 E C 0.054 176.617 176.600 -0.062 0.000 0.982 296 E CA 1.079 57.422 56.400 -0.095 0.000 0.800 296 E CB 0.469 30.114 29.700 -0.092 0.000 0.756 296 E HN 0.708 nan 8.360 nan 0.000 0.449 297 K N -0.705 119.633 120.400 -0.104 0.000 2.642 297 K HA 0.181 4.491 4.320 -0.016 0.000 0.290 297 K C -1.365 175.159 176.600 -0.127 0.000 1.006 297 K CA -0.874 55.375 56.287 -0.063 0.000 0.869 297 K CB 0.783 33.274 32.500 -0.015 0.000 1.499 297 K HN -0.093 nan 8.250 nan 0.000 0.403 298 Q N 1.766 121.506 119.800 -0.101 0.000 2.322 298 Q HA 0.261 4.591 4.340 -0.016 0.000 0.256 298 Q C -0.109 175.736 176.000 -0.260 0.000 0.960 298 Q CA -0.450 55.171 55.803 -0.303 0.000 0.934 298 Q CB 0.948 29.605 28.738 -0.134 0.000 1.200 298 Q HN 0.757 nan 8.270 nan 0.000 0.435 299 L N 4.504 125.530 121.223 -0.329 0.000 2.179 299 L HA 0.161 4.492 4.340 -0.016 0.000 0.208 299 L C 0.185 177.071 176.870 0.027 0.000 1.096 299 L CA 0.439 55.227 54.840 -0.086 0.000 0.779 299 L CB -0.089 42.035 42.059 0.107 0.000 0.922 299 L HN 0.649 nan 8.230 nan 0.000 0.443 300 F N -2.057 117.765 119.950 -0.214 0.000 2.741 300 F HA 0.646 5.163 4.527 -0.016 0.000 0.311 300 F C -1.634 174.061 175.800 -0.175 0.000 1.149 300 F CA -1.678 56.242 58.000 -0.132 0.000 0.930 300 F CB 1.417 40.393 39.000 -0.040 0.000 1.312 300 F HN -0.329 nan 8.300 nan 0.000 0.450 301 L N 2.388 123.707 121.223 0.160 0.000 2.555 301 L HA 0.758 5.088 4.340 -0.016 0.000 0.264 301 L C -1.534 175.488 176.870 0.253 0.000 0.972 301 L CA -0.026 54.866 54.840 0.086 0.000 0.876 301 L CB 1.602 43.631 42.059 -0.050 0.000 1.216 301 L HN 0.798 nan 8.230 nan 0.000 0.415 302 S N 4.632 120.548 115.700 0.360 0.000 2.570 302 S HA 0.762 5.222 4.470 -0.016 0.000 0.286 302 S C -2.799 171.935 174.600 0.223 0.000 1.099 302 S CA -1.203 57.162 58.200 0.274 0.000 0.913 302 S CB 2.170 65.461 63.200 0.152 0.000 1.085 302 S HN 0.397 nan 8.310 nan 0.000 0.480 303 P HA 0.177 nan 4.420 nan 0.000 0.268 303 P C -0.147 177.032 177.300 -0.202 0.000 1.205 303 P CA -0.141 62.792 63.100 -0.278 0.000 0.771 303 P CB 0.241 31.831 31.700 -0.184 0.000 0.858 304 T N 0.352 114.742 114.554 -0.274 0.000 2.912 304 T HA 0.362 4.703 4.350 -0.016 0.000 0.280 304 T C -1.880 172.735 174.700 -0.141 0.000 0.989 304 T CA -1.912 60.087 62.100 -0.168 0.000 0.995 304 T CB 0.327 69.100 68.868 -0.158 0.000 1.077 304 T HN 0.119 nan 8.240 nan 0.000 0.531 305 P HA 0.034 nan 4.420 nan 0.000 0.217 305 P C 0.892 178.143 177.300 -0.081 0.000 1.150 305 P CA 1.068 64.106 63.100 -0.102 0.000 0.832 305 P CB -0.042 31.567 31.700 -0.152 0.000 0.787 306 T N -5.125 109.385 114.554 -0.073 0.000 2.841 306 T HA 0.322 4.662 4.350 -0.016 0.000 0.276 306 T C 1.254 175.880 174.700 -0.123 0.000 1.003 306 T CA 0.065 62.128 62.100 -0.062 0.000 0.995 306 T CB 0.920 69.782 68.868 -0.009 0.000 1.260 306 T HN -0.078 nan 8.240 nan 0.000 0.581 307 S N -1.037 114.563 115.700 -0.167 0.000 2.515 307 S HA 0.283 4.743 4.470 -0.016 0.000 0.231 307 S C 1.983 176.455 174.600 -0.214 0.000 0.987 307 S CA 0.913 58.988 58.200 -0.209 0.000 0.936 307 S CB -1.167 61.832 63.200 -0.334 0.000 0.766 307 S HN 2.169 nan 8.310 nan 0.000 0.528 308 G N 0.671 109.351 108.800 -0.200 0.000 2.253 308 G HA2 0.016 3.966 3.960 -0.016 0.000 0.251 308 G HA3 0.016 3.966 3.960 -0.016 0.000 0.251 308 G C 1.351 176.103 174.900 -0.248 0.000 0.998 308 G CA 0.496 45.492 45.100 -0.174 0.000 0.621 308 G HN 1.780 nan 8.290 nan 0.000 0.524 309 G N 0.016 108.574 108.800 -0.403 0.000 2.583 309 G HA2 -0.306 3.644 3.960 -0.016 0.000 0.292 309 G HA3 -0.306 3.644 3.960 -0.016 0.000 0.292 309 G C 0.420 174.993 174.900 -0.545 0.000 1.203 309 G CA 1.156 45.918 45.100 -0.564 0.000 0.987 309 G HN 1.448 nan 8.290 nan 0.000 0.554 310 H N 0.513 119.347 119.070 -0.393 0.000 2.539 310 H HA 0.514 5.060 4.556 -0.016 0.000 0.267 310 H C 2.056 177.180 175.328 -0.341 0.000 0.982 310 H CA 1.109 56.859 56.048 -0.495 0.000 1.146 310 H CB 0.532 29.679 29.762 -1.024 0.000 1.382 310 H HN 0.431 nan 8.280 nan 0.000 0.577 311 S N -0.582 115.020 115.700 -0.164 0.000 3.541 311 S HA 0.119 4.580 4.470 -0.016 0.000 0.180 311 S C 0.355 174.888 174.600 -0.113 0.000 0.887 311 S CA 0.005 58.140 58.200 -0.108 0.000 1.264 311 S CB 0.154 63.303 63.200 -0.085 0.000 0.873 311 S HN 0.417 nan 8.310 nan 0.000 0.809 312 N N 0.304 118.946 118.700 -0.097 0.000 2.882 312 N HA -0.109 4.621 4.740 -0.016 0.000 0.249 312 N C -0.503 174.957 175.510 -0.084 0.000 1.079 312 N CA 0.846 53.843 53.050 -0.088 0.000 0.800 312 N CB -1.763 36.667 38.487 -0.095 0.000 1.124 312 N HN 0.687 nan 8.380 nan 0.000 0.557 313 A N 0.004 122.784 122.820 -0.067 0.000 2.492 313 A HA 0.455 4.765 4.320 -0.016 0.000 0.254 313 A C 0.856 178.426 177.584 -0.024 0.000 1.091 313 A CA 0.159 52.165 52.037 -0.050 0.000 0.768 313 A CB 0.331 19.358 19.000 0.045 0.000 1.028 313 A HN 0.656 nan 8.150 nan 0.000 0.498 314 V N 1.184 121.085 119.914 -0.022 0.000 2.539 314 V HA 0.783 4.893 4.120 -0.016 0.000 0.292 314 V C 0.275 176.441 176.094 0.119 0.000 1.045 314 V CA -0.175 62.135 62.300 0.017 0.000 0.945 314 V CB 1.475 33.294 31.823 -0.007 0.000 0.993 314 V HN 0.894 nan 8.190 nan 0.000 0.464 315 S N 5.509 121.315 115.700 0.176 0.000 2.652 315 S HA 0.603 5.064 4.470 -0.016 0.000 0.252 315 S C -2.705 172.167 174.600 0.452 0.000 1.219 315 S CA -1.123 57.264 58.200 0.311 0.000 1.151 315 S CB 1.100 64.466 63.200 0.276 0.000 1.080 315 S HN 0.808 nan 8.310 nan 0.000 0.481 316 P HA 0.164 nan 4.420 nan 0.000 0.271 316 P C -0.205 177.072 177.300 -0.039 0.000 1.218 316 P CA -0.475 62.769 63.100 0.240 0.000 0.780 316 P CB 0.346 32.191 31.700 0.242 0.000 0.901 317 C N 5.801 124.854 119.300 -0.412 0.000 2.633 317 C HA 0.107 4.557 4.460 -0.016 0.000 0.415 317 C C -0.938 173.604 174.990 -0.746 0.000 1.393 317 C CA -1.101 57.205 59.018 -1.186 0.000 1.700 317 C CB -0.930 26.268 27.740 -0.903 0.000 2.541 317 C HN 0.540 nan 8.230 nan 0.000 0.603 318 P HA -0.027 nan 4.420 nan 0.000 0.222 318 P C 0.823 177.611 177.300 -0.853 0.000 1.147 318 P CA 1.480 64.070 63.100 -0.849 0.000 0.790 318 P CB 0.019 31.120 31.700 -0.998 0.000 0.780 319 W N -1.459 119.662 121.300 -0.299 0.000 3.127 319 W HA 0.472 5.121 4.660 -0.017 0.000 0.344 319 W C 0.340 176.142 176.519 -1.194 0.000 1.151 319 W CA -0.068 56.809 57.345 -0.780 0.000 1.765 319 W CB -0.132 29.049 29.460 -0.466 0.000 1.085 319 W HN -0.094 nan 8.180 nan 0.000 0.596 320 S N 0.308 115.758 115.700 -0.418 0.000 2.543 320 S HA 0.211 4.671 4.470 -0.016 0.000 0.273 320 S C -0.013 174.639 174.600 0.087 0.000 1.152 320 S CA -0.367 57.763 58.200 -0.116 0.000 0.910 320 S CB 1.392 64.572 63.200 -0.032 0.000 1.105 320 S HN -0.177 nan 8.310 nan 0.000 0.465 321 D N 2.262 122.810 120.400 0.246 0.000 2.264 321 D HA -0.026 4.604 4.640 -0.016 0.000 0.208 321 D C 1.605 177.994 176.300 0.150 0.000 0.966 321 D CA 0.953 55.107 54.000 0.257 0.000 0.864 321 D CB 0.079 41.099 40.800 0.365 0.000 0.933 321 D HN 0.810 nan 8.370 nan 0.000 0.499 322 E N -1.086 119.053 120.200 -0.101 0.000 2.160 322 E HA -0.145 4.195 4.350 -0.016 0.000 0.195 322 E C -0.034 176.188 176.600 -0.630 0.000 0.991 322 E CA 0.820 56.924 56.400 -0.492 0.000 0.810 322 E CB 0.280 29.445 29.700 -0.892 0.000 0.742 322 E HN 0.265 nan 8.360 nan 0.000 0.466 326 I N 0.976 121.580 120.570 0.057 0.000 2.752 326 I HA 0.776 4.936 4.170 -0.016 0.000 0.295 326 I C -0.428 175.699 176.117 0.018 0.000 1.219 326 I CA -0.069 61.242 61.300 0.018 0.000 1.030 326 I CB 2.492 40.484 38.000 -0.013 0.000 1.259 326 I HN 1.101 nan 8.210 nan 0.000 0.423 327 T N 1.838 116.377 114.554 -0.025 0.000 2.908 327 T HA 0.759 5.100 4.350 -0.016 0.000 0.290 327 T C -1.073 173.594 174.700 -0.055 0.000 1.034 327 T CA -0.661 61.407 62.100 -0.054 0.000 1.010 327 T CB 1.832 70.601 68.868 -0.166 0.000 1.068 327 T HN 0.716 nan 8.240 nan 0.000 0.481 328 D N -0.607 119.769 120.400 -0.039 0.000 2.661 328 D HA 0.436 5.066 4.640 -0.016 0.000 0.228 328 D C -0.562 175.704 176.300 -0.057 0.000 1.183 328 D CA -0.799 53.177 54.000 -0.041 0.000 0.844 328 D CB 1.643 42.458 40.800 0.025 0.000 1.555 328 D HN 0.531 nan 8.370 nan 0.000 0.453 329 D N 1.106 121.465 120.400 -0.069 0.000 2.593 329 D HA 0.009 4.639 4.640 -0.016 0.000 0.241 329 D C 0.621 176.947 176.300 0.043 0.000 1.257 329 D CA -0.168 53.826 54.000 -0.011 0.000 0.828 329 D CB 0.460 41.270 40.800 0.017 0.000 1.049 329 D HN 0.584 nan 8.370 nan 0.000 0.490 330 Q N 0.686 120.495 119.800 0.016 0.000 2.107 330 Q HA 0.006 4.336 4.340 -0.016 0.000 0.195 330 Q C 1.252 177.375 176.000 0.206 0.000 0.964 330 Q CA 0.927 56.782 55.803 0.086 0.000 0.833 330 Q CB 0.395 29.080 28.738 -0.088 0.000 0.910 330 Q HN 0.203 nan 8.270 nan 0.000 0.465 331 E N -1.528 118.774 120.200 0.170 0.000 2.372 331 E HA 0.181 4.521 4.350 -0.016 0.000 0.201 331 E C 0.006 176.582 176.600 -0.040 0.000 0.938 331 E CA 0.390 56.865 56.400 0.125 0.000 0.944 331 E CB 1.276 31.148 29.700 0.287 0.000 0.937 331 E HN 0.526 nan 8.360 nan 0.000 0.495 332 G N 1.573 110.399 108.800 0.044 0.000 2.288 332 G HA2 -0.185 3.765 3.960 -0.016 0.000 0.205 332 G HA3 -0.185 3.765 3.960 -0.016 0.000 0.205 332 G C -0.779 174.151 174.900 0.050 0.000 1.071 332 G CA -0.364 44.801 45.100 0.109 0.000 0.788 332 G HN 0.046 nan 8.290 nan 0.000 0.491 333 W N -0.551 120.843 121.300 0.156 0.000 2.516 333 W HA 0.774 5.424 4.660 -0.017 0.000 0.343 333 W C 0.246 176.843 176.519 0.129 0.000 1.094 333 W CA -1.198 56.223 57.345 0.126 0.000 1.250 333 W CB 1.352 30.841 29.460 0.049 0.000 1.308 333 W HN 0.136 nan 8.180 nan 0.000 0.588 334 L N 3.440 124.903 121.223 0.399 0.000 2.319 334 L HA 0.496 4.826 4.340 -0.016 0.000 0.281 334 L C -0.660 176.316 176.870 0.177 0.000 1.005 334 L CA -0.335 54.635 54.840 0.217 0.000 0.828 334 L CB 0.806 42.972 42.059 0.178 0.000 1.227 334 L HN 0.603 nan 8.230 nan 0.000 0.415 335 E N 5.203 125.473 120.200 0.116 0.000 2.221 335 E HA 0.563 4.903 4.350 -0.016 0.000 0.268 335 E C -1.026 175.564 176.600 -0.016 0.000 0.933 335 E CA -0.825 55.592 56.400 0.029 0.000 0.809 335 E CB 3.111 32.852 29.700 0.070 0.000 1.190 335 E HN 0.552 nan 8.360 nan 0.000 0.406 336 I N 2.574 123.036 120.570 -0.179 0.000 2.447 336 I HA 0.297 4.457 4.170 -0.016 0.000 0.287 336 I C -1.220 174.783 176.117 -0.189 0.000 1.023 336 I CA -0.670 60.526 61.300 -0.173 0.000 1.083 336 I CB 0.831 38.513 38.000 -0.531 0.000 1.245 336 I HN 0.427 nan 8.210 nan 0.000 0.434 337 Y N 4.607 124.901 120.300 -0.012 0.000 2.528 337 Y HA 0.602 5.142 4.550 -0.017 0.000 0.335 337 Y C 0.156 176.111 175.900 0.092 0.000 1.093 337 Y CA -0.846 57.247 58.100 -0.011 0.000 1.134 337 Y CB 1.397 39.783 38.460 -0.123 0.000 1.253 337 Y HN 0.417 nan 8.280 nan 0.000 0.478 338 R N 1.694 122.223 120.500 0.049 0.000 2.514 338 R HA 0.260 4.591 4.340 -0.016 0.000 0.301 338 R C -1.633 174.595 176.300 -0.121 0.000 0.962 338 R CA -0.619 55.389 56.100 -0.154 0.000 0.882 338 R CB 1.014 31.062 30.300 -0.420 0.000 1.143 338 R HN 0.924 nan 8.270 nan 0.000 0.452 339 W N 6.284 127.417 121.300 -0.278 0.000 2.278 339 W HA 0.333 4.983 4.660 -0.016 0.000 0.317 339 W C -1.240 175.182 176.519 -0.163 0.000 1.030 339 W CA -0.932 56.320 57.345 -0.155 0.000 1.334 339 W CB 1.204 30.649 29.460 -0.026 0.000 1.215 339 W HN 0.363 nan 8.180 nan 0.000 0.405 340 K N 5.501 125.719 120.400 -0.302 0.000 2.507 340 K HA 0.191 4.501 4.320 -0.016 0.000 0.251 340 K C -0.215 176.190 176.600 -0.325 0.000 0.943 340 K CA -0.256 55.870 56.287 -0.268 0.000 0.794 340 K CB 0.961 33.457 32.500 -0.007 0.000 1.188 340 K HN 0.487 nan 8.250 nan 0.000 0.428 341 D N 4.144 124.337 120.400 -0.344 0.000 2.701 341 D HA -0.211 4.419 4.640 -0.016 0.000 0.235 341 D C -0.848 175.198 176.300 -0.423 0.000 1.155 341 D CA 1.649 55.499 54.000 -0.250 0.000 0.649 341 D CB -0.819 39.962 40.800 -0.033 0.000 1.050 341 D HN 0.898 nan 8.370 nan 0.000 0.425 342 E N -2.154 117.442 120.200 -1.005 0.000 2.476 342 E HA -0.262 4.078 4.350 -0.016 0.000 0.251 342 E C -0.264 175.613 176.600 -1.204 0.000 1.130 342 E CA 0.737 56.283 56.400 -1.422 0.000 0.736 342 E CB -1.377 27.933 29.700 -0.651 0.000 1.298 342 E HN 0.476 nan 8.360 nan 0.000 0.400 343 F N -0.420 119.104 119.950 -0.710 0.000 2.578 343 F HA 0.501 5.018 4.527 -0.016 0.000 0.311 343 F C -0.116 175.691 175.800 0.012 0.000 1.094 343 F CA -1.143 56.746 58.000 -0.184 0.000 0.923 343 F CB 1.362 40.296 39.000 -0.111 0.000 1.230 343 F HN -0.091 nan 8.300 nan 0.000 0.450 344 L N 4.429 125.810 121.223 0.263 0.000 2.317 344 L HA 0.510 4.840 4.340 -0.016 0.000 0.281 344 L C -0.682 176.316 176.870 0.214 0.000 1.024 344 L CA -0.250 54.701 54.840 0.184 0.000 0.810 344 L CB 0.788 42.735 42.059 -0.187 0.000 1.240 344 L HN 0.629 nan 8.230 nan 0.000 0.427 345 H N 3.702 122.908 119.070 0.227 0.000 2.856 345 H HA 0.399 4.945 4.556 -0.016 0.000 0.355 345 H C -0.979 174.421 175.328 0.121 0.000 1.079 345 H CA -1.067 55.085 56.048 0.173 0.000 1.240 345 H CB 1.118 30.921 29.762 0.069 0.000 1.701 345 H HN 0.606 nan 8.280 nan 0.000 0.527 346 R N 2.114 122.599 120.500 -0.023 0.000 2.537 346 R HA 0.173 4.503 4.340 -0.016 0.000 0.280 346 R C 0.424 176.629 176.300 -0.159 0.000 1.058 346 R CA 0.489 56.221 56.100 -0.614 0.000 1.057 346 R CB 0.776 30.633 30.300 -0.739 0.000 0.973 346 R HN 0.624 nan 8.270 nan 0.000 0.438 347 V N 0.165 119.996 119.914 -0.137 0.000 3.539 347 V HA 0.534 4.644 4.120 -0.016 0.000 0.262 347 V C 0.142 176.267 176.094 0.050 0.000 1.381 347 V CA 0.572 62.923 62.300 0.084 0.000 1.060 347 V CB 0.231 32.230 31.823 0.293 0.000 0.842 347 V HN 0.739 nan 8.190 nan 0.000 0.445 348 A N 1.059 123.845 122.820 -0.057 0.000 2.608 348 A HA 0.936 5.246 4.320 -0.016 0.000 0.292 348 A C -0.785 176.755 177.584 -0.072 0.000 1.066 348 A CA -0.447 51.587 52.037 -0.006 0.000 0.676 348 A CB 1.590 20.676 19.000 0.144 0.000 1.277 348 A HN 0.867 nan 8.150 nan 0.000 0.413 349 R N -0.708 119.803 120.500 0.018 0.000 2.709 349 R HA 0.766 5.096 4.340 -0.016 0.000 0.270 349 R C -2.232 174.218 176.300 0.249 0.000 1.038 349 R CA -0.694 55.465 56.100 0.099 0.000 0.872 349 R CB 1.294 31.600 30.300 0.011 0.000 1.259 349 R HN 1.618 nan 8.270 nan 0.000 0.473 350 V N 0.960 121.070 119.914 0.328 0.000 2.971 350 V HA 0.641 4.751 4.120 -0.016 0.000 0.309 350 V C -1.213 174.914 176.094 0.054 0.000 1.130 350 V CA -0.890 61.529 62.300 0.199 0.000 0.964 350 V CB 2.301 34.149 31.823 0.043 0.000 1.029 350 V HN 0.831 nan 8.190 nan 0.000 0.427 351 R N 5.517 125.795 120.500 -0.369 0.000 2.460 351 R HA 0.673 5.003 4.340 -0.016 0.000 0.303 351 R C -1.265 174.677 176.300 -0.597 0.000 0.968 351 R CA -0.686 54.917 56.100 -0.828 0.000 0.889 351 R CB 1.425 30.787 30.300 -1.565 0.000 1.123 351 R HN 0.765 nan 8.270 nan 0.000 0.455 352 I N 6.758 126.923 120.570 -0.676 0.000 2.420 352 I HA 0.266 4.426 4.170 -0.016 0.000 0.282 352 I C -1.807 173.976 176.117 -0.556 0.000 1.019 352 I CA -2.404 58.398 61.300 -0.830 0.000 1.130 352 I CB 2.035 38.943 38.000 -1.819 0.000 1.262 352 I HN 0.482 nan 8.210 nan 0.000 0.454 353 P HA -0.105 nan 4.420 nan 0.000 0.247 353 P C -0.011 177.215 177.300 -0.123 0.000 1.215 353 P CA 1.065 64.041 63.100 -0.206 0.000 0.752 353 P CB -0.033 31.570 31.700 -0.162 0.000 0.927 354 E N 0.001 120.115 120.200 -0.145 0.000 2.283 354 E HA 0.288 4.628 4.350 -0.016 0.000 0.267 354 E C -2.354 174.301 176.600 0.092 0.000 1.045 354 E CA -2.698 53.700 56.400 -0.003 0.000 0.884 354 E CB -0.262 29.462 29.700 0.040 0.000 1.106 354 E HN 0.028 nan 8.360 nan 0.000 0.408 355 P HA 0.020 nan 4.420 nan 0.000 0.263 355 P C 0.615 178.029 177.300 0.191 0.000 1.195 355 P CA 0.805 63.988 63.100 0.138 0.000 0.762 355 P CB 0.203 31.971 31.700 0.113 0.000 0.799 356 G N 2.684 111.615 108.800 0.219 0.000 2.180 356 G HA2 -0.317 3.633 3.960 -0.016 0.000 0.263 356 G HA3 -0.317 3.633 3.960 -0.016 0.000 0.263 356 G C 0.097 175.122 174.900 0.208 0.000 0.989 356 G CA -0.298 44.967 45.100 0.275 0.000 0.692 356 G HN 0.546 nan 8.290 nan 0.000 0.526 357 F N 1.498 121.467 119.950 0.032 0.000 2.529 357 F HA 0.476 4.993 4.527 -0.016 0.000 0.365 357 F C 1.001 176.768 175.800 -0.055 0.000 1.102 357 F CA 1.541 59.490 58.000 -0.084 0.000 1.271 357 F CB 0.639 39.456 39.000 -0.304 0.000 1.120 357 F HN 1.233 nan 8.300 nan 0.000 0.579 361 A N 1.648 124.346 122.820 -0.202 0.000 2.337 361 A HA 0.810 5.121 4.320 -0.016 0.000 0.329 361 A C 0.029 177.496 177.584 -0.195 0.000 1.146 361 A CA -0.857 51.052 52.037 -0.213 0.000 0.800 361 A CB 0.623 19.483 19.000 -0.234 0.000 1.220 361 A HN 0.723 nan 8.150 nan 0.000 0.472 362 I N -2.411 118.060 120.570 -0.164 0.000 2.608 362 I HA 0.694 4.855 4.170 -0.016 0.000 0.295 362 I C -1.444 174.817 176.117 0.239 0.000 1.049 362 I CA -1.016 60.308 61.300 0.040 0.000 1.063 362 I CB 1.741 39.697 38.000 -0.073 0.000 1.248 362 I HN 0.665 nan 8.210 nan 0.000 0.424 363 W N 4.334 125.861 121.300 0.379 0.000 2.338 363 W HA 0.503 5.153 4.660 -0.017 0.000 0.307 363 W C -0.765 176.120 176.519 0.610 0.000 1.167 363 W CA -0.254 57.357 57.345 0.443 0.000 1.208 363 W CB 0.668 30.238 29.460 0.183 0.000 1.228 363 W HN 0.432 nan 8.180 nan 0.000 0.499 364 Y N 4.381 125.085 120.300 0.673 0.000 2.391 364 Y HA 0.405 4.944 4.550 -0.017 0.000 0.341 364 Y C 0.056 176.253 175.900 0.495 0.000 0.965 364 Y CA -0.660 57.614 58.100 0.291 0.000 1.067 364 Y CB 0.868 39.446 38.460 0.196 0.000 1.199 364 Y HN 0.603 nan 8.280 nan 0.000 0.450 365 D N 0.000 120.526 120.400 0.211 0.000 6.856 365 D HA 0.000 4.630 4.640 -0.016 0.000 0.175 365 D CA 0.000 54.193 54.000 0.321 0.000 0.868 365 D CB 0.000 41.187 40.800 0.645 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683