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 2gyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA ACAGFTYALS VADQYVKSGA VKYALVVGSD VLARTCDPTD DATA SEQUENCE RGTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSYGELLT LPNADRVNPE DATA SEQUENCE NSIHLTMAGN EVFKVAVTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFGGGFTW GSALVRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.976 176.300 -0.539 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.287 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.181 0.000 1.302 2 Y N -0.032 120.244 120.300 -0.041 0.000 2.669 2 Y HA 0.811 5.361 4.550 0.000 0.000 0.335 2 Y C -0.128 175.744 175.900 -0.047 0.000 1.116 2 Y CA -0.854 57.219 58.100 -0.045 0.000 1.081 2 Y CB 2.389 40.823 38.460 -0.043 0.000 1.297 2 Y HN 0.546 nan 8.280 nan 0.000 0.484 3 T N 1.719 116.356 114.554 0.139 0.000 2.824 3 T HA 0.469 4.819 4.350 0.000 0.000 0.280 3 T C -0.787 173.926 174.700 0.023 0.000 0.995 3 T CA -1.031 61.101 62.100 0.054 0.000 1.009 3 T CB 0.893 69.778 68.868 0.028 0.000 0.955 3 T HN 0.290 nan 8.240 nan 0.000 0.452 4 K N 1.989 122.395 120.400 0.010 0.000 2.259 4 K HA 0.544 4.864 4.320 0.000 0.000 0.249 4 K C -0.552 176.052 176.600 0.007 0.000 0.942 4 K CA -0.808 55.462 56.287 -0.028 0.000 0.816 4 K CB 1.985 34.484 32.500 -0.002 0.000 1.155 4 K HN 0.514 nan 8.250 nan 0.000 0.428 5 I N 4.976 125.528 120.570 -0.030 0.000 2.308 5 I HA 0.091 4.261 4.170 0.000 0.000 0.293 5 I C 1.209 177.439 176.117 0.187 0.000 1.078 5 I CA 0.048 61.413 61.300 0.108 0.000 1.292 5 I CB 0.302 38.415 38.000 0.188 0.000 1.423 5 I HN 0.623 nan 8.210 nan 0.000 0.493 6 I N 2.398 123.065 120.570 0.161 0.000 3.956 6 I HA 0.526 4.696 4.170 0.000 0.000 0.333 6 I C 0.680 176.870 176.117 0.121 0.000 1.302 6 I CA -0.105 61.284 61.300 0.148 0.000 1.122 6 I CB 0.388 38.474 38.000 0.143 0.000 1.013 6 I HN 0.486 nan 8.210 nan 0.000 0.405 7 G N 0.823 109.697 108.800 0.123 0.000 2.732 7 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 7 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 7 G C -1.000 173.950 174.900 0.083 0.000 1.448 7 G CA -0.030 45.116 45.100 0.077 0.000 0.911 7 G HN 0.203 nan 8.290 nan 0.000 0.528 8 T N -1.664 112.915 114.554 0.042 0.000 2.906 8 T HA 0.924 5.275 4.350 0.000 0.000 0.295 8 T C 0.007 174.700 174.700 -0.012 0.000 1.075 8 T CA -0.337 61.779 62.100 0.026 0.000 1.005 8 T CB 2.324 71.194 68.868 0.004 0.000 1.136 8 T HN 1.913 nan 8.240 nan 0.000 0.498 9 G N 0.169 108.955 108.800 -0.023 0.000 2.673 9 G HA2 0.660 4.621 3.960 0.000 0.000 0.292 9 G HA3 0.660 4.621 3.960 0.000 0.000 0.292 9 G C -1.135 173.739 174.900 -0.042 0.000 1.450 9 G CA -0.435 44.643 45.100 -0.037 0.000 0.837 9 G HN 1.517 nan 8.290 nan 0.000 0.505 10 S N -0.803 114.874 115.700 -0.038 0.000 2.550 10 S HA 0.764 5.234 4.470 0.000 0.000 0.270 10 S C -1.756 172.844 174.600 0.000 0.000 1.145 10 S CA -0.897 57.279 58.200 -0.039 0.000 0.852 10 S CB 2.090 65.243 63.200 -0.079 0.000 1.119 10 S HN 1.648 nan 8.310 nan 0.000 0.465 11 Y N 1.907 122.125 120.300 -0.137 0.000 2.386 11 Y HA 0.701 5.251 4.550 0.000 0.000 0.334 11 Y C -2.073 173.705 175.900 -0.202 0.000 1.002 11 Y CA -1.109 56.906 58.100 -0.142 0.000 1.068 11 Y CB 1.256 39.661 38.460 -0.093 0.000 1.203 11 Y HN 0.789 nan 8.280 nan 0.000 0.443 12 L N 8.483 129.055 121.223 -1.086 0.000 2.356 12 L HA 0.524 4.864 4.340 0.000 0.000 0.277 12 L C -2.356 173.881 176.870 -1.056 0.000 0.996 12 L CA -2.191 52.036 54.840 -1.021 0.000 0.822 12 L CB 1.492 42.778 42.059 -1.289 0.000 1.256 12 L HN 0.634 nan 8.230 nan 0.000 0.413 13 P HA -0.027 nan 4.420 nan 0.000 0.269 13 P C 0.827 178.124 177.300 -0.006 0.000 1.211 13 P CA 0.044 63.071 63.100 -0.122 0.000 0.781 13 P CB 1.026 32.776 31.700 0.084 0.000 0.877 14 E N 1.913 122.141 120.200 0.046 0.000 2.077 14 E HA -0.209 4.141 4.350 0.000 0.000 0.193 14 E C 0.488 177.123 176.600 0.058 0.000 0.989 14 E CA 1.029 57.462 56.400 0.056 0.000 0.800 14 E CB -0.020 29.715 29.700 0.059 0.000 0.746 14 E HN 0.496 nan 8.360 nan 0.000 0.452 15 Q N 1.143 120.971 119.800 0.048 0.000 2.286 15 Q HA 0.145 4.486 4.340 0.000 0.000 0.267 15 Q C -1.158 174.808 176.000 -0.056 0.000 1.028 15 Q CA -0.196 55.611 55.803 0.007 0.000 0.901 15 Q CB 0.972 29.721 28.738 0.018 0.000 1.183 15 Q HN -0.060 nan 8.270 nan 0.000 0.392 16 V N 5.638 125.480 119.914 -0.120 0.000 2.347 16 V HA 0.314 4.435 4.120 0.000 0.000 0.280 16 V C -0.079 175.940 176.094 -0.124 0.000 1.021 16 V CA -0.565 61.594 62.300 -0.235 0.000 0.847 16 V CB 1.366 33.015 31.823 -0.291 0.000 0.990 16 V HN 0.713 nan 8.190 nan 0.000 0.444 17 R N 3.684 124.123 120.500 -0.103 0.000 2.221 17 R HA 0.492 4.832 4.340 0.000 0.000 0.327 17 R C 0.356 176.629 176.300 -0.045 0.000 1.033 17 R CA -0.123 55.949 56.100 -0.047 0.000 0.887 17 R CB 0.912 31.204 30.300 -0.012 0.000 1.057 17 R HN 0.891 nan 8.270 nan 0.000 0.455 18 T N 0.844 115.379 114.554 -0.032 0.000 2.912 18 T HA 0.230 4.580 4.350 0.000 0.000 0.280 18 T C 0.855 175.553 174.700 -0.003 0.000 0.989 18 T CA -0.924 61.163 62.100 -0.022 0.000 0.995 18 T CB 1.146 70.001 68.868 -0.022 0.000 1.077 18 T HN 0.470 nan 8.240 nan 0.000 0.531 19 N N 0.447 119.150 118.700 0.006 0.000 2.244 19 N HA -0.013 4.727 4.740 0.000 0.000 0.183 19 N C 2.142 177.662 175.510 0.016 0.000 1.016 19 N CA 1.298 54.361 53.050 0.020 0.000 0.866 19 N CB -0.919 37.587 38.487 0.031 0.000 0.980 19 N HN 0.808 nan 8.380 nan 0.000 0.430 20 A N 1.266 124.090 122.820 0.008 0.000 1.902 20 A HA -0.159 4.161 4.320 0.000 0.000 0.217 20 A C 1.813 179.398 177.584 0.001 0.000 1.181 20 A CA 1.562 53.602 52.037 0.005 0.000 0.623 20 A CB -0.437 18.563 19.000 0.000 0.000 0.818 20 A HN 0.113 nan 8.150 nan 0.000 0.443 21 D N 0.175 120.574 120.400 -0.001 0.000 2.092 21 D HA -0.150 4.490 4.640 0.000 0.000 0.193 21 D C 1.903 178.204 176.300 0.001 0.000 0.994 21 D CA 1.304 55.303 54.000 -0.002 0.000 0.828 21 D CB -0.462 40.336 40.800 -0.004 0.000 0.963 21 D HN 0.444 nan 8.370 nan 0.000 0.450 22 L N 0.820 122.046 121.223 0.005 0.000 2.187 22 L HA -0.159 4.181 4.340 0.000 0.000 0.213 22 L C 2.230 179.099 176.870 -0.002 0.000 1.100 22 L CA 1.010 55.854 54.840 0.006 0.000 0.765 22 L CB -0.332 41.738 42.059 0.018 0.000 0.904 22 L HN 0.027 nan 8.230 nan 0.000 0.437 23 E N -0.064 120.136 120.200 0.000 0.000 2.265 23 E HA -0.212 4.138 4.350 0.000 0.000 0.196 23 E C 1.841 178.434 176.600 -0.012 0.000 0.996 23 E CA 0.922 57.318 56.400 -0.006 0.000 0.832 23 E CB 0.149 29.850 29.700 0.002 0.000 0.756 23 E HN 0.425 nan 8.360 nan 0.000 0.491 24 K N -0.716 119.679 120.400 -0.009 0.000 2.348 24 K HA 0.160 4.480 4.320 0.000 0.000 0.194 24 K C 1.763 178.355 176.600 -0.013 0.000 1.052 24 K CA 0.215 56.496 56.287 -0.010 0.000 1.004 24 K CB 0.351 32.847 32.500 -0.007 0.000 0.873 24 K HN 0.019 nan 8.250 nan 0.000 0.523 25 M N 0.459 120.052 119.600 -0.012 0.000 2.193 25 M HA -0.008 4.473 4.480 0.000 0.000 0.265 25 M C 0.555 176.842 176.300 -0.022 0.000 1.071 25 M CA 0.724 56.016 55.300 -0.013 0.000 1.140 25 M CB 0.387 32.984 32.600 -0.005 0.000 1.369 25 M HN -0.055 nan 8.290 nan 0.000 0.423 26 V N -4.002 115.895 119.914 -0.029 0.000 3.181 26 V HA 0.447 4.567 4.120 0.000 0.000 0.308 26 V C -1.322 174.737 176.094 -0.060 0.000 1.214 26 V CA -1.386 60.886 62.300 -0.046 0.000 1.053 26 V CB 1.661 33.452 31.823 -0.054 0.000 1.069 26 V HN 0.003 nan 8.190 nan 0.000 0.441 27 D N 1.432 121.784 120.400 -0.080 0.000 2.435 27 D HA 0.565 5.205 4.640 0.000 0.000 0.230 27 D C -0.187 176.026 176.300 -0.145 0.000 1.215 27 D CA 0.912 54.855 54.000 -0.095 0.000 0.947 27 D CB 0.090 40.834 40.800 -0.094 0.000 1.048 27 D HN 1.022 nan 8.370 nan 0.000 0.512 28 T N 0.987 115.473 114.554 -0.114 0.000 2.739 28 T HA 0.594 4.944 4.350 0.000 0.000 0.303 28 T C -1.542 173.136 174.700 -0.037 0.000 1.389 28 T CA -0.565 61.453 62.100 -0.136 0.000 1.001 28 T CB 0.855 69.640 68.868 -0.137 0.000 1.436 28 T HN 0.269 nan 8.240 nan 0.000 0.500 29 S N 0.673 116.394 115.700 0.034 0.000 2.570 29 S HA 0.468 4.938 4.470 0.000 0.000 0.286 29 S C 0.595 175.270 174.600 0.126 0.000 1.099 29 S CA -0.356 57.892 58.200 0.081 0.000 0.913 29 S CB 1.795 65.055 63.200 0.100 0.000 1.085 29 S HN 0.775 nan 8.310 nan 0.000 0.480 30 D N 1.098 121.547 120.400 0.082 0.000 2.116 30 D HA -0.223 4.417 4.640 0.000 0.000 0.193 30 D C 1.539 177.891 176.300 0.087 0.000 0.998 30 D CA 2.010 56.054 54.000 0.073 0.000 0.836 30 D CB -0.060 40.764 40.800 0.040 0.000 0.951 30 D HN 0.738 nan 8.370 nan 0.000 0.449 31 E N -1.089 119.162 120.200 0.085 0.000 2.051 31 E HA -0.175 4.176 4.350 0.000 0.000 0.192 31 E C 2.040 178.691 176.600 0.085 0.000 0.991 31 E CA 0.867 57.305 56.400 0.065 0.000 0.799 31 E CB -0.399 29.332 29.700 0.053 0.000 0.748 31 E HN 0.489 nan 8.360 nan 0.000 0.449 32 W N 1.279 122.570 121.300 -0.015 0.000 2.335 32 W HA -0.212 4.448 4.660 0.000 0.000 0.311 32 W C 2.028 178.537 176.519 -0.017 0.000 1.213 32 W CA 1.840 59.176 57.345 -0.016 0.000 1.274 32 W CB -0.255 29.196 29.460 -0.015 0.000 1.148 32 W HN 0.024 nan 8.180 nan 0.000 0.498 33 I N -0.413 120.393 120.570 0.393 0.000 2.179 33 I HA -0.339 3.831 4.170 0.000 0.000 0.242 33 I C 2.095 178.226 176.117 0.023 0.000 1.088 33 I CA 1.435 62.896 61.300 0.270 0.000 1.357 33 I CB -1.137 36.993 38.000 0.217 0.000 1.051 33 I HN -0.150 nan 8.210 nan 0.000 0.409 34 V N 0.910 120.825 119.914 0.002 0.000 2.358 34 V HA -0.247 3.874 4.120 0.000 0.000 0.246 34 V C 2.703 178.733 176.094 -0.107 0.000 1.047 34 V CA 2.467 64.742 62.300 -0.042 0.000 1.035 34 V CB -1.225 30.585 31.823 -0.023 0.000 0.658 34 V HN 0.630 nan 8.190 nan 0.000 0.452 35 T N -1.484 112.974 114.554 -0.159 0.000 2.951 35 T HA -0.159 4.191 4.350 0.000 0.000 0.268 35 T C 1.950 176.463 174.700 -0.311 0.000 1.073 35 T CA 1.066 63.038 62.100 -0.213 0.000 1.134 35 T CB -0.170 68.566 68.868 -0.221 0.000 0.884 35 T HN 0.272 nan 8.240 nan 0.000 0.479 36 R N 0.949 121.163 120.500 -0.477 0.000 2.189 36 R HA 0.227 4.567 4.340 0.000 0.000 0.203 36 R C 2.596 178.722 176.300 -0.290 0.000 1.012 36 R CA 1.383 57.145 56.100 -0.563 0.000 1.015 36 R CB -0.219 29.340 30.300 -1.234 0.000 0.938 36 R HN 0.698 nan 8.270 nan 0.000 0.472 37 T N -5.821 108.620 114.554 -0.188 0.000 2.964 37 T HA 0.243 4.593 4.350 0.000 0.000 0.250 37 T C 1.441 176.103 174.700 -0.063 0.000 0.982 37 T CA 0.463 62.515 62.100 -0.079 0.000 0.959 37 T CB 0.673 69.525 68.868 -0.027 0.000 1.141 37 T HN 0.215 nan 8.240 nan 0.000 0.494 38 G N 1.877 110.635 108.800 -0.071 0.000 2.168 38 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 38 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 38 G C 0.010 174.886 174.900 -0.040 0.000 0.977 38 G CA 0.351 45.418 45.100 -0.055 0.000 0.659 38 G HN 0.715 nan 8.290 nan 0.000 0.533 39 I N -0.215 120.338 120.570 -0.029 0.000 2.365 39 I HA 0.411 4.581 4.170 0.000 0.000 0.291 39 I C 1.526 177.641 176.117 -0.003 0.000 1.004 39 I CA -0.607 60.683 61.300 -0.017 0.000 1.311 39 I CB 1.268 39.261 38.000 -0.012 0.000 1.401 39 I HN 0.052 nan 8.210 nan 0.000 0.491 40 R N 3.286 123.782 120.500 -0.006 0.000 2.225 40 R HA 0.290 4.630 4.340 0.000 0.000 0.194 40 R C -0.159 176.136 176.300 -0.008 0.000 0.949 40 R CA 0.168 56.266 56.100 -0.004 0.000 1.088 40 R CB 0.619 30.913 30.300 -0.010 0.000 1.106 40 R HN 0.615 nan 8.270 nan 0.000 0.566 41 E N 0.563 120.756 120.200 -0.011 0.000 2.356 41 E HA 0.402 4.752 4.350 0.000 0.000 0.275 41 E C -1.319 175.269 176.600 -0.020 0.000 0.904 41 E CA -0.815 55.563 56.400 -0.037 0.000 0.757 41 E CB 2.429 32.086 29.700 -0.073 0.000 1.232 41 E HN -0.078 nan 8.360 nan 0.000 0.442 42 R N 0.585 121.054 120.500 -0.052 0.000 2.725 42 R HA 0.497 4.837 4.340 0.000 0.000 0.277 42 R C -1.249 174.986 176.300 -0.109 0.000 0.987 42 R CA -0.937 55.163 56.100 0.000 0.000 0.901 42 R CB 0.811 31.145 30.300 0.055 0.000 1.207 42 R HN 0.441 nan 8.270 nan 0.000 0.463 43 H N 1.187 120.246 119.070 -0.020 0.000 2.525 43 H HA 0.420 4.976 4.556 0.000 0.000 0.339 43 H C -0.182 175.143 175.328 -0.005 0.000 1.109 43 H CA -0.193 55.830 56.048 -0.043 0.000 1.352 43 H CB 0.885 30.574 29.762 -0.122 0.000 1.461 43 H HN 0.219 nan 8.280 nan 0.000 0.533 44 I N 1.849 122.481 120.570 0.103 0.000 2.418 44 I HA 0.304 4.474 4.170 0.000 0.000 0.287 44 I C 0.389 176.560 176.117 0.090 0.000 1.008 44 I CA -0.998 60.352 61.300 0.084 0.000 1.104 44 I CB 0.908 38.940 38.000 0.053 0.000 1.264 44 I HN 0.685 nan 8.210 nan 0.000 0.438 45 A N 4.963 127.842 122.820 0.099 0.000 2.540 45 A HA 0.529 4.849 4.320 0.000 0.000 0.239 45 A C 0.789 178.424 177.584 0.085 0.000 1.061 45 A CA 0.004 52.106 52.037 0.109 0.000 0.758 45 A CB 0.131 19.195 19.000 0.106 0.000 0.991 45 A HN 0.922 nan 8.150 nan 0.000 0.502 46 A N 4.004 126.878 122.820 0.090 0.000 2.406 46 A HA 0.482 4.802 4.320 0.000 0.000 0.243 46 A C -1.040 176.575 177.584 0.053 0.000 1.082 46 A CA -0.783 51.294 52.037 0.066 0.000 0.786 46 A CB -0.433 18.608 19.000 0.069 0.000 1.029 46 A HN 0.637 nan 8.150 nan 0.000 0.495 47 P HA -0.181 nan 4.420 nan 0.000 0.217 47 P C 0.700 178.016 177.300 0.027 0.000 1.148 47 P CA 1.842 64.960 63.100 0.029 0.000 0.834 47 P CB -0.035 31.678 31.700 0.022 0.000 0.783 48 N N -1.433 117.285 118.700 0.030 0.000 2.336 48 N HA -0.006 4.734 4.740 0.000 0.000 0.189 48 N C 0.184 175.711 175.510 0.028 0.000 1.113 48 N CA 0.229 53.294 53.050 0.025 0.000 0.858 48 N CB -0.428 38.072 38.487 0.020 0.000 0.970 48 N HN 0.190 nan 8.380 nan 0.000 0.471 49 E N 0.142 120.366 120.200 0.041 0.000 2.242 49 E HA 0.380 4.730 4.350 0.000 0.000 0.275 49 E C -0.201 176.426 176.600 0.045 0.000 1.002 49 E CA -0.494 55.933 56.400 0.045 0.000 0.841 49 E CB 1.383 31.132 29.700 0.082 0.000 1.109 49 E HN 0.389 nan 8.360 nan 0.000 0.394 50 T N -2.530 112.047 114.554 0.038 0.000 2.804 50 T HA 0.215 4.565 4.350 0.000 0.000 0.290 50 T C 1.002 175.732 174.700 0.050 0.000 1.099 50 T CA -0.785 61.341 62.100 0.043 0.000 1.011 50 T CB 0.815 69.709 68.868 0.043 0.000 1.291 50 T HN 0.117 nan 8.240 nan 0.000 0.523 51 V N 1.217 121.164 119.914 0.055 0.000 2.324 51 V HA -0.183 3.937 4.120 0.000 0.000 0.250 51 V C 2.884 179.013 176.094 0.058 0.000 1.060 51 V CA 2.744 65.081 62.300 0.061 0.000 1.042 51 V CB -1.094 30.765 31.823 0.060 0.000 0.650 51 V HN 0.993 nan 8.190 nan 0.000 0.450 52 S N -0.196 115.536 115.700 0.053 0.000 2.371 52 S HA -0.168 4.302 4.470 0.000 0.000 0.224 52 S C 2.184 176.816 174.600 0.053 0.000 1.029 52 S CA 1.676 59.906 58.200 0.051 0.000 0.978 52 S CB -0.442 62.779 63.200 0.035 0.000 0.833 52 S HN 0.876 nan 8.310 nan 0.000 0.466 53 T N 1.315 115.881 114.554 0.020 0.000 2.746 53 T HA -0.061 4.289 4.350 0.000 0.000 0.267 53 T C 1.782 176.458 174.700 -0.039 0.000 1.039 53 T CA 1.230 63.331 62.100 0.001 0.000 1.142 53 T CB -0.534 68.311 68.868 -0.038 0.000 0.866 53 T HN 0.277 nan 8.240 nan 0.000 0.444 54 M N 0.906 120.465 119.600 -0.068 0.000 2.200 54 M HA 0.153 4.633 4.480 0.000 0.000 0.265 54 M C 2.862 179.138 176.300 -0.041 0.000 1.066 54 M CA 1.578 56.795 55.300 -0.137 0.000 1.127 54 M CB -0.699 31.955 32.600 0.091 0.000 1.379 54 M HN 0.518 nan 8.290 nan 0.000 0.420 55 G N 0.071 108.892 108.800 0.035 0.000 2.408 55 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 55 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 55 G C 1.333 176.264 174.900 0.051 0.000 1.150 55 G CA 0.263 45.395 45.100 0.053 0.000 0.776 55 G HN 0.413 nan 8.290 nan 0.000 0.542 56 F N 1.978 121.888 119.950 -0.066 0.000 2.095 56 F HA -0.088 4.439 4.527 0.000 0.000 0.298 56 F C 2.541 178.290 175.800 -0.086 0.000 1.104 56 F CA 1.914 59.871 58.000 -0.071 0.000 1.232 56 F CB -0.024 38.927 39.000 -0.082 0.000 0.987 56 F HN 0.083 nan 8.300 nan 0.000 0.475 57 E N 0.941 120.933 120.200 -0.346 0.000 2.051 57 E HA -0.204 4.146 4.350 0.000 0.000 0.192 57 E C 2.495 178.940 176.600 -0.257 0.000 0.991 57 E CA 1.327 57.469 56.400 -0.431 0.000 0.799 57 E CB -1.148 28.278 29.700 -0.456 0.000 0.748 57 E HN 0.512 nan 8.360 nan 0.000 0.449 58 A N 1.608 124.359 122.820 -0.115 0.000 1.883 58 A HA -0.125 4.195 4.320 0.000 0.000 0.217 58 A C 2.445 179.977 177.584 -0.088 0.000 1.186 58 A CA 2.386 54.393 52.037 -0.050 0.000 0.624 58 A CB -0.680 18.322 19.000 0.003 0.000 0.822 58 A HN 0.279 nan 8.150 nan 0.000 0.444 59 A N -1.145 121.608 122.820 -0.110 0.000 1.877 59 A HA -0.081 4.239 4.320 0.000 0.000 0.216 59 A C 2.305 179.800 177.584 -0.149 0.000 1.186 59 A CA 2.302 54.285 52.037 -0.091 0.000 0.620 59 A CB -1.378 17.592 19.000 -0.050 0.000 0.822 59 A HN 0.428 nan 8.150 nan 0.000 0.443 60 T N -0.151 114.225 114.554 -0.298 0.000 2.665 60 T HA -0.200 4.150 4.350 0.000 0.000 0.268 60 T C 2.067 176.659 174.700 -0.180 0.000 1.035 60 T CA 1.936 63.852 62.100 -0.306 0.000 1.151 60 T CB -0.259 68.278 68.868 -0.550 0.000 0.862 60 T HN 0.548 nan 8.240 nan 0.000 0.438 61 R N 0.799 121.204 120.500 -0.158 0.000 2.075 61 R HA 0.123 4.463 4.340 0.000 0.000 0.232 61 R C 2.830 179.092 176.300 -0.065 0.000 1.126 61 R CA 1.141 57.184 56.100 -0.094 0.000 0.963 61 R CB -0.448 29.809 30.300 -0.072 0.000 0.858 61 R HN 0.354 nan 8.270 nan 0.000 0.435 62 A N 1.148 123.935 122.820 -0.055 0.000 1.902 62 A HA -0.148 4.172 4.320 0.000 0.000 0.217 62 A C 2.130 179.697 177.584 -0.028 0.000 1.181 62 A CA 1.291 53.315 52.037 -0.023 0.000 0.623 62 A CB -0.485 18.519 19.000 0.005 0.000 0.818 62 A HN 0.191 nan 8.150 nan 0.000 0.443 63 I N -0.369 120.169 120.570 -0.053 0.000 2.315 63 I HA -0.220 3.950 4.170 0.000 0.000 0.248 63 I C 2.592 178.671 176.117 -0.063 0.000 1.117 63 I CA 1.461 62.722 61.300 -0.065 0.000 1.404 63 I CB -0.285 37.669 38.000 -0.076 0.000 1.071 63 I HN 0.460 nan 8.210 nan 0.000 0.419 64 E N 1.566 121.729 120.200 -0.061 0.000 2.049 64 E HA -0.304 4.046 4.350 0.000 0.000 0.198 64 E C 2.192 178.770 176.600 -0.037 0.000 1.007 64 E CA 1.855 58.225 56.400 -0.051 0.000 0.809 64 E CB -0.266 29.402 29.700 -0.053 0.000 0.749 64 E HN 0.463 nan 8.360 nan 0.000 0.450 65 M N 0.159 119.740 119.600 -0.030 0.000 2.086 65 M HA -0.135 4.345 4.480 0.000 0.000 0.261 65 M C 2.284 178.581 176.300 -0.006 0.000 1.067 65 M CA 1.822 57.113 55.300 -0.016 0.000 1.116 65 M CB -0.203 32.391 32.600 -0.010 0.000 1.348 65 M HN 0.195 nan 8.290 nan 0.000 0.407 66 A N -0.327 122.487 122.820 -0.009 0.000 2.024 66 A HA -0.009 4.311 4.320 0.000 0.000 0.220 66 A C 1.890 179.456 177.584 -0.030 0.000 1.164 66 A CA 1.754 53.786 52.037 -0.007 0.000 0.643 66 A CB -1.257 17.725 19.000 -0.029 0.000 0.806 66 A HN 0.840 nan 8.150 nan 0.000 0.451 67 G N -1.070 107.704 108.800 -0.044 0.000 2.205 67 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 67 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 67 G C 0.399 175.253 174.900 -0.077 0.000 0.980 67 G CA 0.513 45.587 45.100 -0.045 0.000 0.632 67 G HN 1.377 nan 8.290 nan 0.000 0.533 68 I N -1.346 119.139 120.570 -0.142 0.000 3.021 68 I HA 0.745 4.915 4.170 0.000 0.000 0.303 68 I C 0.337 176.357 176.117 -0.162 0.000 1.044 68 I CA -1.010 60.158 61.300 -0.220 0.000 1.266 68 I CB 0.588 38.281 38.000 -0.512 0.000 1.447 68 I HN 0.073 nan 8.210 nan 0.000 0.593 69 E N 2.111 122.223 120.200 -0.146 0.000 2.289 69 E HA 0.088 4.438 4.350 0.000 0.000 0.278 69 E C 0.546 177.085 176.600 -0.101 0.000 1.032 69 E CA -0.495 55.850 56.400 -0.092 0.000 0.854 69 E CB 1.317 30.984 29.700 -0.055 0.000 1.046 69 E HN 0.628 nan 8.360 nan 0.000 0.409 70 K N 3.314 123.675 120.400 -0.065 0.000 2.218 70 K HA -0.235 4.085 4.320 0.000 0.000 0.205 70 K C 0.840 177.424 176.600 -0.027 0.000 1.046 70 K CA 1.834 58.093 56.287 -0.046 0.000 0.933 70 K CB -0.025 32.466 32.500 -0.015 0.000 0.728 70 K HN 0.558 nan 8.250 nan 0.000 0.454 71 D N 0.751 121.140 120.400 -0.018 0.000 2.349 71 D HA -0.120 4.520 4.640 0.000 0.000 0.224 71 D C 1.180 177.488 176.300 0.013 0.000 1.029 71 D CA 0.354 54.355 54.000 0.002 0.000 0.879 71 D CB 0.120 40.923 40.800 0.005 0.000 0.906 71 D HN 0.465 nan 8.370 nan 0.000 0.528 72 Q N 0.125 119.921 119.800 -0.006 0.000 2.424 72 Q HA 0.191 4.531 4.340 0.000 0.000 0.204 72 Q C 0.612 176.690 176.000 0.131 0.000 0.933 72 Q CA -0.075 55.761 55.803 0.054 0.000 0.929 72 Q CB 0.631 29.349 28.738 -0.034 0.000 1.037 72 Q HN 0.369 nan 8.270 nan 0.000 0.511 73 I N 0.870 121.474 120.570 0.057 0.000 2.662 73 I HA -0.052 4.118 4.170 0.000 0.000 0.285 73 I C 1.194 177.360 176.117 0.080 0.000 1.161 73 I CA 0.243 61.595 61.300 0.087 0.000 1.415 73 I CB 0.914 38.935 38.000 0.035 0.000 1.385 73 I HN 0.112 nan 8.210 nan 0.000 0.552 74 G N 6.864 115.721 108.800 0.094 0.000 3.233 74 G HA2 0.395 4.355 3.960 0.000 0.000 0.234 74 G HA3 0.395 4.355 3.960 0.000 0.000 0.234 74 G C -0.248 174.650 174.900 -0.003 0.000 1.137 74 G CA 0.134 45.261 45.100 0.045 0.000 0.763 74 G HN 0.424 nan 8.290 nan 0.000 0.549 75 L N -0.204 121.014 121.223 -0.007 0.000 2.700 75 L HA 0.568 4.909 4.340 0.000 0.000 0.255 75 L C -2.072 174.762 176.870 -0.061 0.000 0.933 75 L CA -0.757 54.047 54.840 -0.060 0.000 0.920 75 L CB 1.614 43.599 42.059 -0.123 0.000 1.472 75 L HN -0.034 nan 8.230 nan 0.000 0.426 76 I N 5.105 125.616 120.570 -0.099 0.000 2.439 76 I HA 0.597 4.768 4.170 0.000 0.000 0.285 76 I C -1.032 174.910 176.117 -0.292 0.000 1.021 76 I CA -0.893 60.333 61.300 -0.123 0.000 1.091 76 I CB 2.024 39.989 38.000 -0.058 0.000 1.242 76 I HN 0.320 nan 8.210 nan 0.000 0.439 77 V N 7.072 126.794 119.914 -0.320 0.000 2.444 77 V HA 0.421 4.541 4.120 0.000 0.000 0.294 77 V C -0.158 175.794 176.094 -0.236 0.000 1.022 77 V CA -0.719 61.276 62.300 -0.508 0.000 0.850 77 V CB 2.123 33.610 31.823 -0.560 0.000 0.992 77 V HN 0.378 nan 8.190 nan 0.000 0.426 78 V N 4.004 123.805 119.914 -0.188 0.000 2.384 78 V HA 0.710 4.830 4.120 0.000 0.000 0.287 78 V C 0.500 176.592 176.094 -0.003 0.000 1.020 78 V CA -0.534 61.742 62.300 -0.040 0.000 0.850 78 V CB 1.732 33.554 31.823 -0.001 0.000 0.987 78 V HN 0.976 nan 8.190 nan 0.000 0.436 79 A N 3.807 126.663 122.820 0.059 0.000 2.269 79 A HA 0.767 5.087 4.320 0.000 0.000 0.302 79 A C 0.073 177.711 177.584 0.090 0.000 1.266 79 A CA -0.168 51.918 52.037 0.083 0.000 0.894 79 A CB 0.835 19.917 19.000 0.137 0.000 1.147 79 A HN 0.836 nan 8.150 nan 0.000 0.537 80 T N 0.318 114.911 114.554 0.066 0.000 2.840 80 T HA 0.565 4.915 4.350 0.000 0.000 0.317 80 T C 0.026 174.751 174.700 0.041 0.000 1.401 80 T CA 0.323 62.460 62.100 0.061 0.000 1.028 80 T CB 1.340 70.245 68.868 0.061 0.000 1.317 80 T HN 1.092 nan 8.240 nan 0.000 0.495 81 T N -0.445 114.129 114.554 0.033 0.000 3.399 81 T HA 0.357 4.707 4.350 0.000 0.000 0.305 81 T C 0.483 175.187 174.700 0.005 0.000 0.983 81 T CA 0.264 62.373 62.100 0.014 0.000 0.967 81 T CB -0.390 68.479 68.868 0.002 0.000 1.186 81 T HN 0.808 nan 8.240 nan 0.000 0.504 82 S N -0.339 115.370 115.700 0.015 0.000 3.022 82 S HA 0.660 5.130 4.470 0.000 0.000 0.247 82 S C 0.472 175.080 174.600 0.014 0.000 0.845 82 S CA -0.278 57.925 58.200 0.005 0.000 1.104 82 S CB -0.275 62.926 63.200 0.002 0.000 1.228 82 S HN 0.728 nan 8.310 nan 0.000 0.532 83 A N 1.843 124.678 122.820 0.025 0.000 2.406 83 A HA 0.565 4.885 4.320 0.000 0.000 0.243 83 A C 1.639 179.229 177.584 0.010 0.000 1.082 83 A CA 0.301 52.361 52.037 0.039 0.000 0.786 83 A CB 0.031 19.068 19.000 0.063 0.000 1.029 83 A HN 0.771 nan 8.150 nan 0.000 0.495 84 T N -0.852 113.717 114.554 0.025 0.000 2.951 84 T HA 0.023 4.373 4.350 0.000 0.000 0.268 84 T C 0.479 174.978 174.700 -0.335 0.000 1.073 84 T CA 1.643 63.676 62.100 -0.112 0.000 1.134 84 T CB -0.430 68.407 68.868 -0.050 0.000 0.884 84 T HN 0.721 nan 8.240 nan 0.000 0.479 85 H N -1.069 117.979 119.070 -0.036 0.000 2.637 85 H HA 0.764 5.320 4.556 0.000 0.000 0.363 85 H C 0.934 176.223 175.328 -0.065 0.000 1.131 85 H CA -0.283 55.720 56.048 -0.074 0.000 1.183 85 H CB 1.756 31.478 29.762 -0.068 0.000 1.637 85 H HN 0.076 nan 8.280 nan 0.000 0.531 86 A N 2.688 125.487 122.820 -0.035 0.000 1.872 86 A HA 0.071 4.391 4.320 0.000 0.000 0.214 86 A C 0.126 177.777 177.584 0.111 0.000 1.187 86 A CA 1.211 53.238 52.037 -0.017 0.000 0.614 86 A CB -0.369 18.567 19.000 -0.106 0.000 0.826 86 A HN 0.543 nan 8.150 nan 0.000 0.442 87 F N -2.288 117.718 119.950 0.092 0.000 2.591 87 F HA 0.702 5.229 4.527 0.000 0.000 0.309 87 F C -2.955 172.876 175.800 0.052 0.000 1.098 87 F CA -3.305 54.734 58.000 0.064 0.000 0.937 87 F CB 0.573 39.596 39.000 0.038 0.000 1.250 87 F HN -0.174 nan 8.300 nan 0.000 0.447 88 P HA 0.125 nan 4.420 nan 0.000 0.269 88 P C -0.326 177.054 177.300 0.133 0.000 1.209 88 P CA -0.197 62.992 63.100 0.147 0.000 0.776 88 P CB 1.232 32.939 31.700 0.012 0.000 0.876 89 S N 1.028 116.815 115.700 0.145 0.000 2.584 89 S HA 0.277 4.747 4.470 0.000 0.000 0.270 89 S C 1.542 176.193 174.600 0.084 0.000 1.346 89 S CA -0.098 58.177 58.200 0.126 0.000 1.018 89 S CB 0.638 63.917 63.200 0.133 0.000 0.899 89 S HN 0.571 nan 8.310 nan 0.000 0.542 90 A N 2.379 125.247 122.820 0.080 0.000 1.940 90 A HA 0.053 4.373 4.320 0.000 0.000 0.219 90 A C 2.426 180.037 177.584 0.045 0.000 1.176 90 A CA 1.989 54.063 52.037 0.062 0.000 0.631 90 A CB -1.715 17.323 19.000 0.063 0.000 0.814 90 A HN 1.403 nan 8.150 nan 0.000 0.446 91 A N -1.015 121.828 122.820 0.039 0.000 1.908 91 A HA -0.207 4.113 4.320 0.000 0.000 0.218 91 A C 2.336 179.935 177.584 0.026 0.000 1.181 91 A CA 1.785 53.831 52.037 0.016 0.000 0.627 91 A CB -1.312 17.679 19.000 -0.015 0.000 0.818 91 A HN 0.616 nan 8.150 nan 0.000 0.445 92 C N -1.017 118.306 119.300 0.039 0.000 2.446 92 C HA -0.116 4.344 4.460 0.000 0.000 0.277 92 C C 2.934 177.929 174.990 0.008 0.000 1.275 92 C CA 1.192 60.227 59.018 0.028 0.000 1.727 92 C CB -1.408 26.355 27.740 0.038 0.000 2.010 92 C HN 0.685 nan 8.230 nan 0.000 0.486 93 Q N 0.282 120.084 119.800 0.003 0.000 2.084 93 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 93 Q C 2.064 178.052 176.000 -0.020 0.000 0.978 93 Q CA 1.415 57.204 55.803 -0.023 0.000 0.844 93 Q CB -0.190 28.535 28.738 -0.023 0.000 0.898 93 Q HN 0.686 nan 8.270 nan 0.000 0.426 94 I N 0.557 121.139 120.570 0.020 0.000 2.252 94 I HA -0.294 3.876 4.170 0.000 0.000 0.245 94 I C 2.680 178.837 176.117 0.066 0.000 1.102 94 I CA 1.059 62.399 61.300 0.066 0.000 1.385 94 I CB -0.321 37.737 38.000 0.096 0.000 1.064 94 I HN 0.304 nan 8.210 nan 0.000 0.414 95 Q N 0.428 120.251 119.800 0.037 0.000 2.045 95 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 95 Q C 2.384 178.392 176.000 0.013 0.000 0.991 95 Q CA 2.496 58.317 55.803 0.030 0.000 0.851 95 Q CB -0.134 28.615 28.738 0.018 0.000 0.911 95 Q HN 0.400 nan 8.270 nan 0.000 0.418 96 S N -0.466 115.225 115.700 -0.015 0.000 2.368 96 S HA -0.150 4.320 4.470 0.000 0.000 0.225 96 S C 1.942 176.495 174.600 -0.078 0.000 1.030 96 S CA 1.432 59.606 58.200 -0.042 0.000 0.999 96 S CB -0.132 63.034 63.200 -0.056 0.000 0.844 96 S HN 0.393 nan 8.310 nan 0.000 0.459 97 M N 0.506 120.030 119.600 -0.127 0.000 2.159 97 M HA -0.028 4.452 4.480 0.000 0.000 0.263 97 M C 1.892 178.113 176.300 -0.132 0.000 1.063 97 M CA 1.260 56.370 55.300 -0.316 0.000 1.110 97 M CB -0.405 31.829 32.600 -0.610 0.000 1.374 97 M HN 0.309 nan 8.290 nan 0.000 0.411 98 L N -0.394 120.891 121.223 0.103 0.000 2.362 98 L HA -0.004 4.336 4.340 0.000 0.000 0.219 98 L C 1.279 178.203 176.870 0.090 0.000 1.134 98 L CA 0.524 55.481 54.840 0.196 0.000 0.807 98 L CB -0.836 41.315 42.059 0.153 0.000 0.927 98 L HN 0.630 nan 8.230 nan 0.000 0.447 99 G N 1.488 110.306 108.800 0.031 0.000 2.198 99 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 99 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 99 G C 0.098 175.007 174.900 0.015 0.000 1.042 99 G CA 0.558 45.666 45.100 0.012 0.000 0.791 99 G HN 0.499 nan 8.290 nan 0.000 0.502 100 I N -3.068 117.513 120.570 0.018 0.000 2.846 100 I HA 0.989 5.159 4.170 0.000 0.000 0.307 100 I C -0.302 175.821 176.117 0.010 0.000 1.053 100 I CA -1.535 59.774 61.300 0.015 0.000 1.050 100 I CB 2.385 40.397 38.000 0.019 0.000 1.239 100 I HN 0.209 nan 8.210 nan 0.000 0.439 101 K N 2.475 122.880 120.400 0.008 0.000 2.527 101 K HA 0.805 5.125 4.320 0.000 0.000 0.260 101 K C -0.093 176.511 176.600 0.007 0.000 0.937 101 K CA -0.456 55.835 56.287 0.006 0.000 0.826 101 K CB 2.170 34.671 32.500 0.001 0.000 1.359 101 K HN 1.044 nan 8.250 nan 0.000 0.434 102 G N 0.715 109.519 108.800 0.006 0.000 2.905 102 G HA2 -0.258 3.702 3.960 0.000 0.000 0.199 102 G HA3 -0.258 3.702 3.960 0.000 0.000 0.199 102 G C 0.291 175.195 174.900 0.006 0.000 1.370 102 G CA -0.285 44.818 45.100 0.006 0.000 0.966 102 G HN 1.297 nan 8.290 nan 0.000 0.522 103 C N 3.647 122.952 119.300 0.008 0.000 2.679 103 C HA 0.601 5.062 4.460 0.000 0.000 0.417 103 C C -0.997 173.996 174.990 0.006 0.000 1.302 103 C CA -1.277 57.744 59.018 0.005 0.000 1.973 103 C CB 0.522 28.267 27.740 0.008 0.000 2.715 103 C HN 0.565 nan 8.230 nan 0.000 0.628 104 P HA 0.362 nan 4.420 nan 0.000 0.267 104 P C -0.466 176.874 177.300 0.066 0.000 1.200 104 P CA 0.721 63.842 63.100 0.035 0.000 0.772 104 P CB 0.494 32.199 31.700 0.008 0.000 0.855 105 A N 2.846 125.750 122.820 0.140 0.000 2.497 105 A HA 0.658 4.978 4.320 0.000 0.000 0.280 105 A C -1.079 176.634 177.584 0.215 0.000 1.065 105 A CA -0.517 51.575 52.037 0.092 0.000 0.781 105 A CB 0.343 19.369 19.000 0.043 0.000 1.289 105 A HN 0.456 nan 8.150 nan 0.000 0.415 106 F N -0.264 119.684 119.950 -0.002 0.000 2.645 106 F HA 0.838 5.365 4.527 0.000 0.000 0.310 106 F C -1.108 174.711 175.800 0.032 0.000 1.102 106 F CA -1.279 56.731 58.000 0.016 0.000 0.952 106 F CB 0.943 39.950 39.000 0.011 0.000 1.326 106 F HN 0.268 nan 8.300 nan 0.000 0.456 107 D N 1.398 121.916 120.400 0.196 0.000 2.193 107 D HA 0.561 5.202 4.640 0.000 0.000 0.249 107 D C -0.779 175.634 176.300 0.189 0.000 1.034 107 D CA -0.260 53.803 54.000 0.106 0.000 0.902 107 D CB 2.315 43.177 40.800 0.103 0.000 1.182 107 D HN 0.467 nan 8.370 nan 0.000 0.436 108 V N 0.954 120.932 119.914 0.107 0.000 2.495 108 V HA 0.644 4.764 4.120 0.000 0.000 0.298 108 V C -0.254 175.873 176.094 0.054 0.000 1.031 108 V CA -0.859 61.517 62.300 0.127 0.000 0.871 108 V CB 1.710 33.616 31.823 0.137 0.000 0.988 108 V HN 0.699 nan 8.190 nan 0.000 0.432 109 A N 3.968 126.800 122.820 0.020 0.000 2.273 109 A HA 0.802 5.122 4.320 0.000 0.000 0.320 109 A C 0.375 177.875 177.584 -0.140 0.000 1.358 109 A CA 0.179 52.197 52.037 -0.032 0.000 0.910 109 A CB 0.804 19.799 19.000 -0.009 0.000 1.159 109 A HN 1.416 nan 8.150 nan 0.000 0.526 110 A N 2.215 124.924 122.820 -0.185 0.000 2.524 110 A HA 0.679 4.999 4.320 0.000 0.000 0.267 110 A C 0.915 178.378 177.584 -0.201 0.000 0.881 110 A CA 0.930 52.751 52.037 -0.360 0.000 1.077 110 A CB -1.070 17.427 19.000 -0.838 0.000 1.220 110 A HN 2.720 nan 8.150 nan 0.000 0.488 111 A N -1.105 121.658 122.820 -0.094 0.000 5.483 111 A HA -0.367 3.953 4.320 0.000 0.000 0.309 111 A C 1.752 179.323 177.584 -0.021 0.000 1.898 111 A CA 1.427 53.441 52.037 -0.038 0.000 0.716 111 A CB -1.982 16.998 19.000 -0.033 0.000 1.309 111 A HN 1.349 nan 8.150 nan 0.000 0.380 112 C N -0.010 119.265 119.300 -0.042 0.000 2.432 112 C HA 0.311 4.771 4.460 0.000 0.000 0.282 112 C C 2.874 177.755 174.990 -0.182 0.000 1.388 112 C CA 1.255 60.204 59.018 -0.116 0.000 1.777 112 C CB -1.718 25.859 27.740 -0.271 0.000 1.882 112 C HN 1.342 nan 8.230 nan 0.000 0.520 113 A N 0.578 123.338 122.820 -0.101 0.000 2.278 113 A HA 0.369 4.690 4.320 0.000 0.000 0.212 113 A C 2.151 179.821 177.584 0.144 0.000 1.213 113 A CA 0.938 53.001 52.037 0.044 0.000 0.840 113 A CB -0.625 18.434 19.000 0.099 0.000 0.866 113 A HN 0.516 nan 8.150 nan 0.000 0.489 114 G N -0.306 108.542 108.800 0.080 0.000 2.440 114 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 114 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 114 G C 1.325 176.346 174.900 0.202 0.000 1.154 114 G CA 1.292 46.454 45.100 0.103 0.000 0.767 114 G HN 0.536 nan 8.290 nan 0.000 0.552 115 F N 2.599 122.618 119.950 0.116 0.000 2.186 115 F HA -0.107 4.420 4.527 0.000 0.000 0.299 115 F C 3.041 178.923 175.800 0.135 0.000 1.090 115 F CA 2.211 60.282 58.000 0.117 0.000 1.307 115 F CB -0.447 38.623 39.000 0.117 0.000 1.019 115 F HN 0.230 nan 8.300 nan 0.000 0.489 116 T N -2.338 112.332 114.554 0.194 0.000 2.821 116 T HA -0.235 4.115 4.350 0.000 0.000 0.267 116 T C 1.843 176.546 174.700 0.005 0.000 1.046 116 T CA 1.498 63.652 62.100 0.091 0.000 1.139 116 T CB -1.177 67.802 68.868 0.185 0.000 0.871 116 T HN 0.334 nan 8.240 nan 0.000 0.454 117 Y N 2.197 122.469 120.300 -0.047 0.000 2.114 117 Y HA 0.131 4.681 4.550 0.000 0.000 0.284 117 Y C 3.138 178.989 175.900 -0.083 0.000 1.143 117 Y CA 1.005 59.073 58.100 -0.053 0.000 1.135 117 Y CB -1.021 37.426 38.460 -0.022 0.000 0.980 117 Y HN 0.318 nan 8.280 nan 0.000 0.499 118 A N -0.552 122.291 122.820 0.038 0.000 1.933 118 A HA -0.187 4.133 4.320 0.000 0.000 0.218 118 A C 2.198 179.664 177.584 -0.196 0.000 1.175 118 A CA 1.689 53.677 52.037 -0.081 0.000 0.628 118 A CB -1.092 17.835 19.000 -0.122 0.000 0.814 118 A HN 0.446 nan 8.150 nan 0.000 0.444 119 L N -0.354 120.644 121.223 -0.374 0.000 2.056 119 L HA -0.097 4.243 4.340 0.000 0.000 0.207 119 L C 2.649 179.416 176.870 -0.170 0.000 1.078 119 L CA 2.433 57.052 54.840 -0.368 0.000 0.749 119 L CB -0.695 41.048 42.059 -0.526 0.000 0.901 119 L HN 0.359 nan 8.230 nan 0.000 0.433 120 S N -1.282 114.328 115.700 -0.149 0.000 2.365 120 S HA -0.197 4.273 4.470 0.000 0.000 0.225 120 S C 1.994 176.552 174.600 -0.070 0.000 1.039 120 S CA 1.777 59.901 58.200 -0.126 0.000 1.033 120 S CB -0.481 62.604 63.200 -0.191 0.000 0.887 120 S HN 0.311 nan 8.310 nan 0.000 0.447 121 V N 2.112 122.018 119.914 -0.014 0.000 2.287 121 V HA -0.171 3.949 4.120 0.000 0.000 0.248 121 V C 2.881 179.090 176.094 0.191 0.000 1.053 121 V CA 1.936 64.299 62.300 0.104 0.000 1.027 121 V CB -1.416 30.537 31.823 0.216 0.000 0.646 121 V HN 0.637 nan 8.190 nan 0.000 0.447 122 A N -0.137 122.754 122.820 0.118 0.000 1.933 122 A HA -0.283 4.037 4.320 0.000 0.000 0.218 122 A C 2.048 179.700 177.584 0.114 0.000 1.175 122 A CA 2.008 54.128 52.037 0.138 0.000 0.628 122 A CB -0.710 18.300 19.000 0.016 0.000 0.814 122 A HN 0.586 nan 8.150 nan 0.000 0.444 123 D N -0.506 119.911 120.400 0.029 0.000 2.133 123 D HA -0.193 4.447 4.640 0.000 0.000 0.195 123 D C 2.048 178.339 176.300 -0.015 0.000 0.997 123 D CA 1.658 55.658 54.000 -0.001 0.000 0.840 123 D CB -0.093 40.685 40.800 -0.037 0.000 0.947 123 D HN 0.372 nan 8.370 nan 0.000 0.452 124 Q N -0.683 119.088 119.800 -0.048 0.000 2.096 124 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 124 Q C 2.298 178.193 176.000 -0.174 0.000 0.982 124 Q CA 1.232 56.945 55.803 -0.149 0.000 0.850 124 Q CB -0.859 27.732 28.738 -0.245 0.000 0.901 124 Q HN 0.558 nan 8.270 nan 0.000 0.422 125 Y N 0.149 120.438 120.300 -0.020 0.000 2.220 125 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 125 Y C 2.518 178.399 175.900 -0.032 0.000 1.129 125 Y CA 0.776 58.868 58.100 -0.013 0.000 1.161 125 Y CB -0.270 38.201 38.460 0.018 0.000 0.997 125 Y HN -0.134 nan 8.280 nan 0.000 0.522 126 V N 0.031 120.014 119.914 0.115 0.000 2.358 126 V HA -0.270 3.850 4.120 0.000 0.000 0.246 126 V C 2.115 178.195 176.094 -0.023 0.000 1.047 126 V CA 1.759 64.078 62.300 0.031 0.000 1.035 126 V CB -0.530 31.305 31.823 0.020 0.000 0.658 126 V HN 0.310 nan 8.190 nan 0.000 0.452 127 K N 1.027 121.399 120.400 -0.046 0.000 2.063 127 K HA -0.175 4.145 4.320 0.000 0.000 0.208 127 K C 2.285 178.812 176.600 -0.123 0.000 1.048 127 K CA 1.896 58.118 56.287 -0.109 0.000 0.928 127 K CB -0.349 32.074 32.500 -0.128 0.000 0.713 127 K HN 0.641 nan 8.250 nan 0.000 0.442 128 S N -0.847 114.794 115.700 -0.098 0.000 2.522 128 S HA 0.060 4.530 4.470 0.000 0.000 0.227 128 S C 1.361 175.924 174.600 -0.061 0.000 0.986 128 S CA 0.539 58.683 58.200 -0.094 0.000 0.929 128 S CB 0.282 63.416 63.200 -0.110 0.000 0.769 128 S HN 0.460 nan 8.310 nan 0.000 0.529 129 G N 0.468 109.242 108.800 -0.043 0.000 2.132 129 G HA2 -0.160 3.800 3.960 0.000 0.000 0.234 129 G HA3 -0.160 3.800 3.960 0.000 0.000 0.234 129 G C 0.798 175.697 174.900 -0.000 0.000 0.989 129 G CA 0.111 45.191 45.100 -0.032 0.000 0.676 129 G HN 1.087 nan 8.290 nan 0.000 0.522 130 A N -1.275 121.571 122.820 0.043 0.000 1.930 130 A HA 0.616 4.936 4.320 0.000 0.000 0.215 130 A C 1.113 178.742 177.584 0.075 0.000 1.176 130 A CA 1.804 53.897 52.037 0.094 0.000 0.632 130 A CB 0.418 19.556 19.000 0.230 0.000 0.819 130 A HN 1.166 nan 8.150 nan 0.000 0.445 131 V N -0.522 119.432 119.914 0.065 0.000 2.686 131 V HA 0.240 4.360 4.120 0.000 0.000 0.306 131 V C 0.822 176.897 176.094 -0.033 0.000 1.065 131 V CA -0.598 61.719 62.300 0.029 0.000 0.894 131 V CB 1.886 33.737 31.823 0.047 0.000 1.004 131 V HN 0.511 nan 8.190 nan 0.000 0.424 132 K N 3.158 123.507 120.400 -0.085 0.000 2.067 132 K HA 0.125 4.445 4.320 0.000 0.000 0.203 132 K C -0.484 175.845 176.600 -0.452 0.000 1.048 132 K CA 1.095 57.213 56.287 -0.282 0.000 0.954 132 K CB 0.200 32.510 32.500 -0.317 0.000 0.737 132 K HN 0.638 nan 8.250 nan 0.000 0.444 133 Y N -0.276 120.035 120.300 0.019 0.000 2.391 133 Y HA 0.519 5.070 4.550 0.000 0.000 0.341 133 Y C -0.575 175.330 175.900 0.009 0.000 0.965 133 Y CA -1.295 56.815 58.100 0.017 0.000 1.067 133 Y CB 2.193 40.662 38.460 0.015 0.000 1.199 133 Y HN -0.012 nan 8.280 nan 0.000 0.450 134 A N 3.227 126.142 122.820 0.158 0.000 2.337 134 A HA 0.752 5.072 4.320 0.000 0.000 0.329 134 A C -1.789 175.840 177.584 0.075 0.000 1.146 134 A CA -0.691 51.394 52.037 0.080 0.000 0.800 134 A CB 1.214 20.241 19.000 0.044 0.000 1.220 134 A HN 0.689 nan 8.150 nan 0.000 0.472 135 L N 3.201 124.445 121.223 0.034 0.000 2.287 135 L HA 0.651 4.991 4.340 0.000 0.000 0.287 135 L C -0.974 175.901 176.870 0.009 0.000 1.022 135 L CA -0.146 54.713 54.840 0.032 0.000 0.814 135 L CB 1.427 43.498 42.059 0.021 0.000 1.217 135 L HN 0.391 nan 8.230 nan 0.000 0.420 136 V N 5.939 125.884 119.914 0.052 0.000 2.417 136 V HA 0.618 4.738 4.120 0.000 0.000 0.291 136 V C -0.330 175.886 176.094 0.204 0.000 1.024 136 V CA -0.644 61.686 62.300 0.050 0.000 0.861 136 V CB 1.694 33.487 31.823 -0.050 0.000 0.985 136 V HN 0.537 nan 8.190 nan 0.000 0.436 137 V N 3.100 123.117 119.914 0.173 0.000 2.656 137 V HA 0.835 4.955 4.120 0.000 0.000 0.307 137 V C 0.458 176.719 176.094 0.278 0.000 1.051 137 V CA -0.395 62.030 62.300 0.208 0.000 0.893 137 V CB 2.184 34.067 31.823 0.100 0.000 0.999 137 V HN 0.973 nan 8.190 nan 0.000 0.426 138 G N 1.499 110.467 108.800 0.279 0.000 2.487 138 G HA2 0.596 4.556 3.960 0.000 0.000 0.314 138 G HA3 0.596 4.556 3.960 0.000 0.000 0.314 138 G C -0.831 174.143 174.900 0.124 0.000 1.267 138 G CA -0.402 44.841 45.100 0.239 0.000 0.937 138 G HN 0.697 nan 8.290 nan 0.000 0.481 139 S N 1.744 117.515 115.700 0.117 0.000 2.603 139 S HA 0.633 5.104 4.470 0.000 0.000 0.274 139 S C -1.997 172.658 174.600 0.092 0.000 1.168 139 S CA -0.752 57.505 58.200 0.095 0.000 0.963 139 S CB 1.785 65.036 63.200 0.085 0.000 1.078 139 S HN 0.519 nan 8.310 nan 0.000 0.477 140 D N 1.741 122.197 120.400 0.094 0.000 2.736 140 D HA 0.326 4.966 4.640 0.000 0.000 0.223 140 D C -0.496 175.855 176.300 0.085 0.000 1.231 140 D CA -0.285 53.766 54.000 0.085 0.000 0.818 140 D CB 2.194 43.053 40.800 0.100 0.000 1.587 140 D HN 0.511 nan 8.370 nan 0.000 0.463 141 V N 0.614 120.565 119.914 0.062 0.000 2.737 141 V HA 0.304 4.424 4.120 0.000 0.000 0.320 141 V C 1.374 177.487 176.094 0.033 0.000 1.174 141 V CA -0.418 61.919 62.300 0.060 0.000 1.355 141 V CB -0.154 31.700 31.823 0.052 0.000 1.558 141 V HN 0.499 nan 8.190 nan 0.000 0.618 142 L N 0.857 122.097 121.223 0.029 0.000 2.362 142 L HA -0.019 4.321 4.340 0.000 0.000 0.219 142 L C 2.744 179.564 176.870 -0.083 0.000 1.134 142 L CA 1.593 56.374 54.840 -0.099 0.000 0.807 142 L CB -0.480 41.434 42.059 -0.241 0.000 0.927 142 L HN 0.655 nan 8.230 nan 0.000 0.447 143 A N 0.336 123.199 122.820 0.071 0.000 1.930 143 A HA -0.224 4.096 4.320 0.000 0.000 0.217 143 A C 2.428 180.042 177.584 0.051 0.000 1.175 143 A CA 1.354 53.456 52.037 0.109 0.000 0.627 143 A CB -0.476 18.607 19.000 0.138 0.000 0.815 143 A HN 0.340 nan 8.150 nan 0.000 0.443 144 R N 0.003 120.524 120.500 0.035 0.000 2.152 144 R HA -0.126 4.214 4.340 0.000 0.000 0.232 144 R C 2.000 178.303 176.300 0.006 0.000 1.117 144 R CA 1.972 58.086 56.100 0.022 0.000 0.981 144 R CB -0.402 29.911 30.300 0.022 0.000 0.870 144 R HN 0.627 nan 8.270 nan 0.000 0.451 145 T N -2.584 111.958 114.554 -0.019 0.000 3.100 145 T HA 0.116 4.466 4.350 0.000 0.000 0.253 145 T C 0.862 175.559 174.700 -0.005 0.000 1.118 145 T CA -0.160 61.924 62.100 -0.027 0.000 1.058 145 T CB -0.391 68.434 68.868 -0.071 0.000 0.953 145 T HN 0.120 nan 8.240 nan 0.000 0.515 146 C N 2.814 122.109 119.300 -0.007 0.000 2.534 146 C HA 0.457 4.917 4.460 0.000 0.000 0.385 146 C C 0.696 175.693 174.990 0.011 0.000 1.264 146 C CA -0.971 58.060 59.018 0.021 0.000 2.342 146 C CB 0.417 28.192 27.740 0.059 0.000 2.564 146 C HN 0.540 nan 8.230 nan 0.000 0.603 147 D N 3.140 123.507 120.400 -0.053 0.000 2.358 147 D HA 0.104 4.744 4.640 0.000 0.000 0.258 147 D C -1.021 175.237 176.300 -0.071 0.000 1.223 147 D CA -1.757 52.154 54.000 -0.147 0.000 0.886 147 D CB 0.869 41.415 40.800 -0.422 0.000 1.120 147 D HN 0.292 nan 8.370 nan 0.000 0.482 148 P HA -0.125 nan 4.420 nan 0.000 0.223 148 P C 0.784 178.068 177.300 -0.026 0.000 1.144 148 P CA 1.086 64.176 63.100 -0.017 0.000 0.783 148 P CB -0.044 31.649 31.700 -0.012 0.000 0.771 149 T N -4.842 109.682 114.554 -0.049 0.000 3.105 149 T HA 0.130 4.481 4.350 0.000 0.000 0.253 149 T C 0.232 174.898 174.700 -0.058 0.000 1.047 149 T CA -0.293 61.777 62.100 -0.050 0.000 0.944 149 T CB -0.575 68.262 68.868 -0.052 0.000 1.016 149 T HN -0.106 nan 8.240 nan 0.000 0.544 150 D N 1.263 121.629 120.400 -0.058 0.000 2.428 150 D HA 0.291 4.931 4.640 0.000 0.000 0.221 150 D C 1.396 177.687 176.300 -0.015 0.000 1.123 150 D CA -0.716 53.256 54.000 -0.046 0.000 0.869 150 D CB 0.850 41.616 40.800 -0.057 0.000 1.032 150 D HN 0.112 nan 8.370 nan 0.000 0.506 151 R N 2.398 122.872 120.500 -0.043 0.000 2.103 151 R HA -0.117 4.223 4.340 0.000 0.000 0.242 151 R C 2.092 178.380 176.300 -0.020 0.000 1.142 151 R CA 1.275 57.336 56.100 -0.065 0.000 0.960 151 R CB -0.364 29.843 30.300 -0.156 0.000 0.858 151 R HN 0.479 nan 8.270 nan 0.000 0.439 152 G N 0.307 109.114 108.800 0.012 0.000 2.462 152 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 152 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 152 G C 1.492 176.483 174.900 0.151 0.000 1.121 152 G CA 1.504 46.654 45.100 0.084 0.000 0.758 152 G HN 0.526 nan 8.290 nan 0.000 0.559 153 T N -2.240 112.416 114.554 0.169 0.000 3.026 153 T HA 0.169 4.519 4.350 0.000 0.000 0.245 153 T C 2.210 177.095 174.700 0.309 0.000 1.004 153 T CA 0.414 62.697 62.100 0.306 0.000 1.069 153 T CB -0.140 68.926 68.868 0.330 0.000 1.005 153 T HN 0.010 nan 8.240 nan 0.000 0.472 154 I N 2.904 123.582 120.570 0.180 0.000 2.493 154 I HA 0.103 4.273 4.170 0.000 0.000 0.254 154 I C 2.037 178.228 176.117 0.124 0.000 1.160 154 I CA 0.667 62.056 61.300 0.148 0.000 1.445 154 I CB -0.338 37.707 38.000 0.075 0.000 1.086 154 I HN 0.549 nan 8.210 nan 0.000 0.433 155 I N -2.509 118.122 120.570 0.101 0.000 2.928 155 I HA -0.089 4.081 4.170 0.000 0.000 0.266 155 I C 1.739 177.889 176.117 0.055 0.000 1.234 155 I CA 0.989 62.338 61.300 0.081 0.000 1.483 155 I CB -0.334 37.726 38.000 0.101 0.000 1.097 155 I HN -0.002 nan 8.210 nan 0.000 0.455 156 I N 0.629 121.212 120.570 0.021 0.000 2.556 156 I HA 0.140 4.310 4.170 0.000 0.000 0.251 156 I C 0.809 176.784 176.117 -0.236 0.000 1.105 156 I CA 0.667 61.858 61.300 -0.181 0.000 1.436 156 I CB -0.738 37.001 38.000 -0.434 0.000 1.139 156 I HN 0.061 nan 8.210 nan 0.000 0.438 157 F N 1.142 121.142 119.950 0.082 0.000 2.396 157 F HA 0.554 5.081 4.527 0.000 0.000 0.343 157 F C 0.957 176.800 175.800 0.071 0.000 1.104 157 F CA -0.326 57.723 58.000 0.082 0.000 1.161 157 F CB 1.278 40.330 39.000 0.087 0.000 1.146 157 F HN -0.097 nan 8.300 nan 0.000 0.522 158 G N 1.137 110.091 108.800 0.257 0.000 3.042 158 G HA2 0.554 4.514 3.960 0.000 0.000 0.278 158 G HA3 0.554 4.514 3.960 0.000 0.000 0.278 158 G C -1.791 173.218 174.900 0.181 0.000 1.371 158 G CA -0.781 44.430 45.100 0.184 0.000 1.009 158 G HN 0.425 nan 8.290 nan 0.000 0.523 159 D N -0.861 119.620 120.400 0.135 0.000 2.342 159 D HA 0.713 5.353 4.640 0.000 0.000 0.243 159 D C 0.291 176.631 176.300 0.066 0.000 1.019 159 D CA 0.117 54.184 54.000 0.112 0.000 0.864 159 D CB 1.997 42.861 40.800 0.107 0.000 1.315 159 D HN 0.851 nan 8.370 nan 0.000 0.468 160 G N -0.943 107.897 108.800 0.066 0.000 2.342 160 G HA2 0.642 4.602 3.960 0.000 0.000 0.297 160 G HA3 0.642 4.602 3.960 0.000 0.000 0.297 160 G C -2.028 172.913 174.900 0.070 0.000 1.313 160 G CA -0.299 44.815 45.100 0.024 0.000 0.830 160 G HN 0.627 nan 8.290 nan 0.000 0.506 161 A N -1.300 121.557 122.820 0.061 0.000 2.517 161 A HA 0.962 5.282 4.320 0.000 0.000 0.297 161 A C -0.109 177.482 177.584 0.011 0.000 1.050 161 A CA 0.272 52.346 52.037 0.061 0.000 0.694 161 A CB 1.682 20.740 19.000 0.096 0.000 1.277 161 A HN 2.221 nan 8.150 nan 0.000 0.400 162 G N -0.423 108.361 108.800 -0.027 0.000 2.569 162 G HA2 0.949 4.909 3.960 0.000 0.000 0.300 162 G HA3 0.949 4.909 3.960 0.000 0.000 0.300 162 G C -0.616 174.253 174.900 -0.051 0.000 1.269 162 G CA -0.073 44.974 45.100 -0.089 0.000 0.959 162 G HN 2.023 nan 8.290 nan 0.000 0.478 163 A N -0.947 121.855 122.820 -0.031 0.000 2.606 163 A HA 0.995 5.315 4.320 0.000 0.000 0.293 163 A C -0.675 176.982 177.584 0.121 0.000 1.082 163 A CA -0.040 52.050 52.037 0.087 0.000 0.685 163 A CB 1.536 20.569 19.000 0.055 0.000 1.284 163 A HN 2.299 nan 8.150 nan 0.000 0.408 164 A N 0.108 123.062 122.820 0.224 0.000 2.475 164 A HA 0.750 5.070 4.320 0.000 0.000 0.301 164 A C -1.347 176.327 177.584 0.150 0.000 1.059 164 A CA -0.494 51.669 52.037 0.211 0.000 0.710 164 A CB 1.571 20.778 19.000 0.344 0.000 1.288 164 A HN 1.505 nan 8.150 nan 0.000 0.408 165 V N 2.372 122.361 119.914 0.126 0.000 2.384 165 V HA 0.463 4.583 4.120 0.000 0.000 0.287 165 V C -0.891 175.289 176.094 0.144 0.000 1.020 165 V CA -0.378 61.990 62.300 0.114 0.000 0.850 165 V CB 1.072 32.938 31.823 0.072 0.000 0.987 165 V HN 0.710 nan 8.190 nan 0.000 0.436 166 L N 4.316 125.628 121.223 0.149 0.000 2.325 166 L HA 0.895 5.235 4.340 0.000 0.000 0.278 166 L C 0.263 177.234 176.870 0.168 0.000 1.023 166 L CA -0.122 54.795 54.840 0.129 0.000 0.811 166 L CB 1.691 43.798 42.059 0.080 0.000 1.249 166 L HN 0.776 nan 8.230 nan 0.000 0.431 167 A N 1.896 124.782 122.820 0.109 0.000 2.393 167 A HA 0.880 5.200 4.320 0.000 0.000 0.306 167 A C -0.394 177.158 177.584 -0.053 0.000 1.050 167 A CA -0.496 51.548 52.037 0.013 0.000 0.724 167 A CB 1.264 20.348 19.000 0.140 0.000 1.248 167 A HN 0.837 nan 8.150 nan 0.000 0.424 168 A N 1.197 123.927 122.820 -0.150 0.000 2.561 168 A HA 0.534 4.854 4.320 0.000 0.000 0.234 168 A C 0.602 178.161 177.584 -0.042 0.000 1.055 168 A CA 1.065 53.047 52.037 -0.092 0.000 0.756 168 A CB -0.027 18.894 19.000 -0.132 0.000 0.986 168 A HN 1.984 nan 8.150 nan 0.000 0.505 169 S N 0.288 115.997 115.700 0.015 0.000 2.570 169 S HA 0.406 4.876 4.470 0.000 0.000 0.270 169 S C 0.336 175.000 174.600 0.107 0.000 1.149 169 S CA -0.422 57.809 58.200 0.051 0.000 0.837 169 S CB 1.307 64.541 63.200 0.058 0.000 1.124 169 S HN 0.707 nan 8.310 nan 0.000 0.465 170 E N 0.815 121.071 120.200 0.094 0.000 2.299 170 E HA 0.120 4.470 4.350 0.000 0.000 0.193 170 E C -0.226 176.486 176.600 0.186 0.000 0.998 170 E CA 0.588 57.062 56.400 0.123 0.000 0.851 170 E CB 0.287 30.026 29.700 0.065 0.000 0.795 170 E HN 0.577 nan 8.360 nan 0.000 0.492 171 E N 0.670 120.918 120.200 0.080 0.000 2.317 171 E HA 0.243 4.593 4.350 0.000 0.000 0.270 171 E C -2.660 173.786 176.600 -0.256 0.000 0.885 171 E CA -2.558 53.768 56.400 -0.123 0.000 0.760 171 E CB 2.049 31.688 29.700 -0.101 0.000 1.227 171 E HN -0.116 nan 8.360 nan 0.000 0.434 172 P HA -0.050 nan 4.420 nan 0.000 0.264 172 P C 0.004 177.167 177.300 -0.229 0.000 1.193 172 P CA 0.334 63.145 63.100 -0.480 0.000 0.763 172 P CB 1.141 32.466 31.700 -0.625 0.000 0.810 173 G N 3.718 112.424 108.800 -0.157 0.000 2.610 173 G HA2 0.054 4.014 3.960 0.000 0.000 0.215 173 G HA3 0.054 4.014 3.960 0.000 0.000 0.215 173 G C 0.485 175.268 174.900 -0.194 0.000 1.243 173 G CA -0.199 44.768 45.100 -0.221 0.000 0.847 173 G HN 0.489 nan 8.290 nan 0.000 0.560 174 I N 2.473 122.974 120.570 -0.115 0.000 2.389 174 I HA 0.135 4.305 4.170 0.000 0.000 0.295 174 I C 1.086 177.195 176.117 -0.013 0.000 1.117 174 I CA -0.144 61.121 61.300 -0.059 0.000 1.317 174 I CB 0.978 38.961 38.000 -0.028 0.000 1.431 174 I HN 0.178 nan 8.210 nan 0.000 0.521 175 I N 3.784 124.339 120.570 -0.025 0.000 2.233 175 I HA -0.115 4.055 4.170 0.000 0.000 0.243 175 I C 1.044 177.185 176.117 0.039 0.000 1.093 175 I CA 0.918 62.215 61.300 -0.004 0.000 1.380 175 I CB -0.175 37.819 38.000 -0.010 0.000 1.067 175 I HN 0.733 nan 8.210 nan 0.000 0.413 176 S N -0.347 115.374 115.700 0.034 0.000 2.567 176 S HA 0.524 4.994 4.470 0.000 0.000 0.270 176 S C -0.452 174.111 174.600 -0.060 0.000 1.152 176 S CA -0.661 57.523 58.200 -0.026 0.000 0.835 176 S CB 1.898 65.115 63.200 0.030 0.000 1.115 176 S HN 0.207 nan 8.310 nan 0.000 0.459 177 T N -0.741 113.659 114.554 -0.257 0.000 2.916 177 T HA 0.766 5.116 4.350 0.000 0.000 0.292 177 T C -1.351 173.031 174.700 -0.531 0.000 1.055 177 T CA -0.675 61.297 62.100 -0.214 0.000 1.009 177 T CB 1.527 70.297 68.868 -0.165 0.000 1.118 177 T HN 0.810 nan 8.240 nan 0.000 0.497 178 H N 1.084 120.095 119.070 -0.097 0.000 2.947 178 H HA 0.518 5.074 4.556 0.000 0.000 0.354 178 H C -1.203 173.980 175.328 -0.242 0.000 1.085 178 H CA -0.675 55.288 56.048 -0.140 0.000 1.253 178 H CB 1.908 31.664 29.762 -0.010 0.000 1.757 178 H HN 0.516 nan 8.280 nan 0.000 0.523 179 L N 3.468 124.460 121.223 -0.386 0.000 2.422 179 L HA 0.481 4.821 4.340 0.000 0.000 0.264 179 L C -0.548 175.870 176.870 -0.753 0.000 0.984 179 L CA -0.681 53.817 54.840 -0.570 0.000 0.819 179 L CB 2.590 44.143 42.059 -0.843 0.000 1.330 179 L HN 0.567 nan 8.230 nan 0.000 0.410 180 H N 1.142 119.922 119.070 -0.485 0.000 2.980 180 H HA 0.842 5.398 4.556 0.000 0.000 0.367 180 H C -1.140 173.668 175.328 -0.866 0.000 1.206 180 H CA -0.753 54.846 56.048 -0.747 0.000 1.126 180 H CB 2.498 31.535 29.762 -1.208 0.000 1.838 180 H HN 0.729 nan 8.280 nan 0.000 0.552 181 A N 1.133 123.620 122.820 -0.555 0.000 2.594 181 A HA 0.442 4.762 4.320 0.000 0.000 0.295 181 A C -1.669 175.894 177.584 -0.036 0.000 1.071 181 A CA -0.577 51.263 52.037 -0.328 0.000 0.685 181 A CB 2.180 21.148 19.000 -0.053 0.000 1.285 181 A HN 0.580 nan 8.150 nan 0.000 0.405 182 D N 0.934 121.503 120.400 0.282 0.000 2.375 182 D HA 0.432 5.072 4.640 0.000 0.000 0.241 182 D C 0.990 177.488 176.300 0.330 0.000 1.361 182 D CA 0.422 54.666 54.000 0.406 0.000 0.995 182 D CB 1.275 42.522 40.800 0.745 0.000 1.312 182 D HN 0.655 nan 8.370 nan 0.000 0.576 183 G N 1.461 110.355 108.800 0.156 0.000 2.559 183 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 183 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 183 G C 1.355 176.261 174.900 0.010 0.000 1.126 183 G CA 0.960 46.110 45.100 0.083 0.000 0.778 183 G HN 0.498 nan 8.290 nan 0.000 0.543 184 S N -0.318 115.349 115.700 -0.055 0.000 2.474 184 S HA -0.059 4.411 4.470 0.000 0.000 0.235 184 S C 1.591 176.005 174.600 -0.309 0.000 0.997 184 S CA 0.486 58.566 58.200 -0.201 0.000 0.949 184 S CB -0.459 62.569 63.200 -0.286 0.000 0.766 184 S HN 0.403 nan 8.310 nan 0.000 0.517 185 Y N 2.018 122.201 120.300 -0.196 0.000 2.493 185 Y HA 0.441 4.991 4.550 0.000 0.000 0.275 185 Y C 2.248 177.834 175.900 -0.524 0.000 1.183 185 Y CA -0.639 57.141 58.100 -0.532 0.000 1.258 185 Y CB -0.661 37.088 38.460 -1.186 0.000 1.108 185 Y HN 0.356 nan 8.280 nan 0.000 0.521 186 G N 0.464 109.201 108.800 -0.106 0.000 2.462 186 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 186 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 186 G C 1.605 176.494 174.900 -0.017 0.000 1.121 186 G CA 1.331 46.411 45.100 -0.033 0.000 0.758 186 G HN 0.496 nan 8.290 nan 0.000 0.559 187 E N 0.567 120.745 120.200 -0.037 0.000 2.285 187 E HA 0.245 4.595 4.350 0.000 0.000 0.194 187 E C 2.229 178.854 176.600 0.042 0.000 0.997 187 E CA 0.585 56.987 56.400 0.002 0.000 0.845 187 E CB -0.358 29.340 29.700 -0.004 0.000 0.782 187 E HN 0.484 nan 8.360 nan 0.000 0.491 188 L N -1.215 120.029 121.223 0.035 0.000 2.492 188 L HA 0.272 4.613 4.340 0.000 0.000 0.223 188 L C 0.258 177.287 176.870 0.264 0.000 1.132 188 L CA 0.158 55.086 54.840 0.147 0.000 0.850 188 L CB 0.462 42.624 42.059 0.172 0.000 0.966 188 L HN 0.293 nan 8.230 nan 0.000 0.454 189 L N 0.443 121.818 121.223 0.253 0.000 2.753 189 L HA 0.346 4.686 4.340 0.000 0.000 0.259 189 L C -0.520 176.457 176.870 0.178 0.000 0.958 189 L CA -0.078 54.927 54.840 0.275 0.000 0.955 189 L CB 1.517 43.828 42.059 0.421 0.000 1.317 189 L HN 0.026 nan 8.230 nan 0.000 0.436 190 T N 2.201 116.824 114.554 0.115 0.000 2.900 190 T HA 0.785 5.135 4.350 0.000 0.000 0.295 190 T C -1.421 173.292 174.700 0.022 0.000 1.044 190 T CA -0.673 61.461 62.100 0.058 0.000 0.995 190 T CB 1.809 70.695 68.868 0.030 0.000 1.072 190 T HN 0.585 nan 8.240 nan 0.000 0.473 191 L N 3.498 124.720 121.223 -0.002 0.000 2.485 191 L HA 0.596 4.936 4.340 0.000 0.000 0.260 191 L C -2.739 174.110 176.870 -0.035 0.000 0.998 191 L CA -1.732 53.090 54.840 -0.029 0.000 0.883 191 L CB 1.063 43.100 42.059 -0.037 0.000 1.196 191 L HN 0.547 nan 8.230 nan 0.000 0.443 192 P HA 0.265 nan 4.420 nan 0.000 0.271 192 P C -0.572 176.702 177.300 -0.044 0.000 1.216 192 P CA -0.155 62.915 63.100 -0.050 0.000 0.776 192 P CB 0.534 32.190 31.700 -0.072 0.000 0.881 193 N N 0.373 119.053 118.700 -0.035 0.000 2.327 193 N HA 0.267 5.007 4.740 0.000 0.000 0.257 193 N C -0.007 175.480 175.510 -0.038 0.000 1.281 193 N CA -0.382 52.647 53.050 -0.035 0.000 0.942 193 N CB 0.034 38.504 38.487 -0.029 0.000 1.199 193 N HN 0.428 nan 8.380 nan 0.000 0.532 194 A N 0.287 123.083 122.820 -0.040 0.000 2.548 194 A HA -0.045 4.275 4.320 0.000 0.000 0.247 194 A C 0.182 177.747 177.584 -0.031 0.000 1.067 194 A CA 0.115 52.130 52.037 -0.037 0.000 0.757 194 A CB -0.260 18.715 19.000 -0.041 0.000 0.996 194 A HN 0.511 nan 8.150 nan 0.000 0.504 195 D N 2.123 122.505 120.400 -0.029 0.000 2.352 195 D HA 0.162 4.802 4.640 0.000 0.000 0.245 195 D C 1.006 177.295 176.300 -0.019 0.000 1.224 195 D CA -0.004 53.982 54.000 -0.024 0.000 0.879 195 D CB 0.364 41.149 40.800 -0.024 0.000 1.057 195 D HN 0.551 nan 8.370 nan 0.000 0.491 196 R N 2.310 122.800 120.500 -0.017 0.000 2.310 196 R HA 0.073 4.413 4.340 0.000 0.000 0.202 196 R C 1.428 177.723 176.300 -0.009 0.000 0.933 196 R CA 0.096 56.188 56.100 -0.014 0.000 1.054 196 R CB 0.667 30.959 30.300 -0.013 0.000 0.985 196 R HN 0.283 nan 8.270 nan 0.000 0.489 197 V N -0.011 119.898 119.914 -0.009 0.000 2.690 197 V HA 0.050 4.170 4.120 0.000 0.000 0.240 197 V C 0.109 176.198 176.094 -0.007 0.000 1.078 197 V CA 0.765 63.061 62.300 -0.007 0.000 1.102 197 V CB 0.031 31.851 31.823 -0.006 0.000 0.800 197 V HN 0.166 nan 8.190 nan 0.000 0.479 198 N N 0.569 119.264 118.700 -0.009 0.000 2.776 198 N HA 0.339 5.079 4.740 0.000 0.000 0.245 198 N C -2.420 173.083 175.510 -0.011 0.000 1.121 198 N CA -1.452 51.592 53.050 -0.009 0.000 0.852 198 N CB 1.563 40.045 38.487 -0.009 0.000 1.142 198 N HN 0.154 nan 8.380 nan 0.000 0.514 199 P HA -0.096 nan 4.420 nan 0.000 0.234 199 P C 1.118 178.412 177.300 -0.010 0.000 1.167 199 P CA 0.666 63.759 63.100 -0.012 0.000 0.763 199 P CB 0.384 32.078 31.700 -0.011 0.000 0.835 200 E N -0.654 119.542 120.200 -0.007 0.000 2.152 200 E HA -0.089 4.261 4.350 0.000 0.000 0.192 200 E C 0.275 176.872 176.600 -0.004 0.000 0.983 200 E CA 0.641 57.039 56.400 -0.003 0.000 0.818 200 E CB -1.094 28.606 29.700 -0.001 0.000 0.758 200 E HN 0.174 nan 8.360 nan 0.000 0.467 201 N N 1.781 120.474 118.700 -0.012 0.000 2.395 201 N HA -0.001 4.739 4.740 0.000 0.000 0.246 201 N C -0.493 174.997 175.510 -0.033 0.000 1.246 201 N CA 0.226 53.263 53.050 -0.022 0.000 0.879 201 N CB 0.657 39.127 38.487 -0.030 0.000 1.098 201 N HN 0.038 nan 8.380 nan 0.000 0.444 202 S N 0.892 116.559 115.700 -0.054 0.000 2.580 202 S HA 0.273 4.743 4.470 0.000 0.000 0.274 202 S C 1.457 175.956 174.600 -0.167 0.000 1.329 202 S CA -0.609 57.540 58.200 -0.086 0.000 1.036 202 S CB 0.341 63.478 63.200 -0.105 0.000 0.919 202 S HN 0.584 nan 8.310 nan 0.000 0.515 203 I N -1.015 119.480 120.570 -0.125 0.000 4.009 203 I HA 0.312 4.482 4.170 0.000 0.000 0.331 203 I C 0.197 176.257 176.117 -0.095 0.000 1.462 203 I CA -0.708 60.525 61.300 -0.111 0.000 1.117 203 I CB -0.362 37.607 38.000 -0.052 0.000 1.091 203 I HN 0.625 nan 8.210 nan 0.000 0.410 204 H N 0.808 119.870 119.070 -0.012 0.000 2.690 204 H HA 0.460 5.016 4.556 0.000 0.000 0.365 204 H C -0.168 175.149 175.328 -0.017 0.000 1.142 204 H CA -0.980 55.058 56.048 -0.016 0.000 1.417 204 H CB 0.682 30.441 29.762 -0.006 0.000 1.446 204 H HN 0.285 nan 8.280 nan 0.000 0.599 205 L N 2.457 123.757 121.223 0.129 0.000 2.490 205 L HA 0.157 4.497 4.340 0.000 0.000 0.274 205 L C 0.021 177.002 176.870 0.186 0.000 1.201 205 L CA 0.403 55.279 54.840 0.060 0.000 0.869 205 L CB 0.295 42.307 42.059 -0.078 0.000 1.123 205 L HN 1.093 nan 8.230 nan 0.000 0.484 206 T N 3.528 118.160 114.554 0.129 0.000 2.887 206 T HA 0.633 4.983 4.350 0.000 0.000 0.288 206 T C -0.578 174.224 174.700 0.170 0.000 1.021 206 T CA -0.873 61.327 62.100 0.167 0.000 1.000 206 T CB 1.678 70.621 68.868 0.125 0.000 1.034 206 T HN 0.722 nan 8.240 nan 0.000 0.467 207 M N 2.676 122.392 119.600 0.192 0.000 2.255 207 M HA 0.607 5.087 4.480 0.000 0.000 0.275 207 M C -1.242 175.178 176.300 0.199 0.000 1.050 207 M CA -0.714 54.720 55.300 0.224 0.000 0.978 207 M CB 1.784 34.554 32.600 0.283 0.000 1.761 207 M HN 0.940 nan 8.290 nan 0.000 0.479 208 A N 3.764 126.706 122.820 0.203 0.000 2.990 208 A HA 0.505 4.826 4.320 0.000 0.000 0.282 208 A C 1.108 178.814 177.584 0.203 0.000 1.688 208 A CA 0.268 52.414 52.037 0.181 0.000 1.391 208 A CB -0.929 18.173 19.000 0.170 0.000 1.112 208 A HN 1.171 nan 8.150 nan 0.000 0.588 209 G N 1.467 110.381 108.800 0.189 0.000 2.553 209 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 209 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 209 G C 1.506 176.519 174.900 0.188 0.000 1.195 209 G CA 1.266 46.484 45.100 0.196 0.000 0.779 209 G HN 0.737 nan 8.290 nan 0.000 0.577 210 N N 0.182 118.960 118.700 0.130 0.000 2.166 210 N HA -0.107 4.633 4.740 0.000 0.000 0.186 210 N C 2.179 177.775 175.510 0.144 0.000 1.019 210 N CA 1.279 54.377 53.050 0.078 0.000 0.856 210 N CB -0.011 38.483 38.487 0.012 0.000 0.993 210 N HN 0.297 nan 8.380 nan 0.000 0.426 211 E N 0.081 120.379 120.200 0.164 0.000 2.106 211 E HA -0.071 4.279 4.350 0.000 0.000 0.192 211 E C 2.053 178.798 176.600 0.242 0.000 0.984 211 E CA 0.497 57.011 56.400 0.191 0.000 0.806 211 E CB -0.027 29.790 29.700 0.195 0.000 0.750 211 E HN 0.123 nan 8.360 nan 0.000 0.458 212 V N 0.694 120.780 119.914 0.286 0.000 2.295 212 V HA -0.246 3.874 4.120 0.000 0.000 0.246 212 V C 1.945 178.048 176.094 0.014 0.000 1.049 212 V CA 1.805 64.263 62.300 0.263 0.000 1.024 212 V CB -0.541 31.455 31.823 0.289 0.000 0.648 212 V HN 0.262 nan 8.190 nan 0.000 0.447 213 F N 1.333 121.240 119.950 -0.072 0.000 2.063 213 F HA -0.276 4.251 4.527 0.000 0.000 0.298 213 F C 2.447 178.109 175.800 -0.230 0.000 1.109 213 F CA 2.121 60.030 58.000 -0.152 0.000 1.212 213 F CB -0.342 38.612 39.000 -0.077 0.000 0.973 213 F HN 0.028 nan 8.300 nan 0.000 0.480 214 K N -0.323 120.195 120.400 0.196 0.000 2.097 214 K HA -0.137 4.184 4.320 0.000 0.000 0.206 214 K C 1.993 178.475 176.600 -0.197 0.000 1.049 214 K CA 1.700 58.024 56.287 0.063 0.000 0.933 214 K CB -0.537 32.020 32.500 0.095 0.000 0.717 214 K HN 0.251 nan 8.250 nan 0.000 0.442 215 V N 1.060 120.810 119.914 -0.272 0.000 2.488 215 V HA -0.147 3.974 4.120 0.000 0.000 0.246 215 V C 2.335 177.860 176.094 -0.948 0.000 1.046 215 V CA 1.626 63.657 62.300 -0.449 0.000 1.053 215 V CB -0.485 31.183 31.823 -0.259 0.000 0.679 215 V HN 0.293 nan 8.190 nan 0.000 0.458 216 A N 0.353 122.354 122.820 -1.366 0.000 1.865 216 A HA -0.198 4.122 4.320 0.000 0.000 0.217 216 A C 2.422 179.371 177.584 -1.058 0.000 1.191 216 A CA 2.392 53.291 52.037 -1.897 0.000 0.623 216 A CB -0.889 17.256 19.000 -1.425 0.000 0.826 216 A HN 0.301 nan 8.150 nan 0.000 0.444 217 V N -0.119 119.317 119.914 -0.797 0.000 2.252 217 V HA -0.286 3.834 4.120 0.000 0.000 0.249 217 V C 2.789 178.581 176.094 -0.504 0.000 1.056 217 V CA 2.644 64.598 62.300 -0.577 0.000 1.022 217 V CB -1.421 30.109 31.823 -0.488 0.000 0.641 217 V HN 0.661 nan 8.190 nan 0.000 0.445 218 T N -0.548 113.693 114.554 -0.522 0.000 2.652 218 T HA -0.196 4.154 4.350 0.000 0.000 0.267 218 T C 1.877 176.080 174.700 -0.829 0.000 1.039 218 T CA 1.623 63.370 62.100 -0.588 0.000 1.153 218 T CB -0.271 68.320 68.868 -0.461 0.000 0.863 218 T HN 0.430 nan 8.240 nan 0.000 0.428 219 E N 0.847 120.578 120.200 -0.781 0.000 2.158 219 E HA 0.103 4.453 4.350 0.000 0.000 0.191 219 E C 2.343 178.647 176.600 -0.493 0.000 0.982 219 E CA 0.404 56.331 56.400 -0.787 0.000 0.823 219 E CB -0.421 28.466 29.700 -1.353 0.000 0.766 219 E HN 0.449 nan 8.360 nan 0.000 0.468 220 L N 0.551 121.519 121.223 -0.426 0.000 2.046 220 L HA -0.161 4.179 4.340 0.000 0.000 0.208 220 L C 2.503 179.306 176.870 -0.111 0.000 1.077 220 L CA 1.168 55.904 54.840 -0.173 0.000 0.747 220 L CB -0.539 41.407 42.059 -0.188 0.000 0.896 220 L HN 0.060 nan 8.230 nan 0.000 0.432 221 A N -0.454 122.246 122.820 -0.201 0.000 1.873 221 A HA -0.285 4.035 4.320 0.000 0.000 0.218 221 A C 1.991 179.577 177.584 0.003 0.000 1.193 221 A CA 1.956 53.920 52.037 -0.121 0.000 0.629 221 A CB -1.132 17.758 19.000 -0.183 0.000 0.826 221 A HN 0.500 nan 8.150 nan 0.000 0.447 222 H N -1.259 117.772 119.070 -0.066 0.000 2.265 222 H HA -0.150 4.406 4.556 0.000 0.000 0.295 222 H C 2.151 177.500 175.328 0.035 0.000 1.084 222 H CA 1.480 57.515 56.048 -0.021 0.000 1.261 222 H CB -0.151 29.592 29.762 -0.032 0.000 1.360 222 H HN 0.490 nan 8.280 nan 0.000 0.487 223 I N 0.286 120.996 120.570 0.233 0.000 2.315 223 I HA -0.221 3.949 4.170 0.000 0.000 0.248 223 I C 2.115 178.302 176.117 0.117 0.000 1.117 223 I CA 0.638 62.093 61.300 0.258 0.000 1.404 223 I CB 0.021 38.307 38.000 0.475 0.000 1.071 223 I HN 0.067 nan 8.210 nan 0.000 0.419 224 V N 0.772 120.740 119.914 0.091 0.000 2.343 224 V HA -0.317 3.804 4.120 0.000 0.000 0.247 224 V C 2.095 178.199 176.094 0.016 0.000 1.051 224 V CA 2.247 64.576 62.300 0.048 0.000 1.036 224 V CB -0.629 31.218 31.823 0.040 0.000 0.654 224 V HN 0.469 nan 8.190 nan 0.000 0.451 225 D N -0.912 119.504 120.400 0.027 0.000 2.149 225 D HA -0.168 4.472 4.640 0.000 0.000 0.201 225 D C 2.133 178.429 176.300 -0.007 0.000 0.972 225 D CA 1.184 55.193 54.000 0.015 0.000 0.835 225 D CB 0.148 40.967 40.800 0.032 0.000 0.966 225 D HN 0.575 nan 8.370 nan 0.000 0.476 226 E N 0.342 120.539 120.200 -0.005 0.000 2.070 226 E HA -0.177 4.174 4.350 0.000 0.000 0.197 226 E C 1.748 178.228 176.600 -0.200 0.000 1.004 226 E CA 1.490 57.859 56.400 -0.051 0.000 0.805 226 E CB 0.165 29.875 29.700 0.016 0.000 0.744 226 E HN 0.093 nan 8.360 nan 0.000 0.451 227 T N 1.458 115.829 114.554 -0.304 0.000 2.720 227 T HA -0.155 4.195 4.350 0.000 0.000 0.268 227 T C 1.930 176.560 174.700 -0.117 0.000 1.037 227 T CA 1.236 63.092 62.100 -0.407 0.000 1.144 227 T CB -0.226 68.519 68.868 -0.206 0.000 0.864 227 T HN 0.142 nan 8.240 nan 0.000 0.444 228 L N 0.677 121.869 121.223 -0.053 0.000 1.994 228 L HA -0.121 4.219 4.340 0.000 0.000 0.208 228 L C 3.054 179.922 176.870 -0.002 0.000 1.071 228 L CA 1.445 56.279 54.840 -0.009 0.000 0.745 228 L CB -0.657 41.401 42.059 -0.001 0.000 0.892 228 L HN 0.250 nan 8.230 nan 0.000 0.431 229 A N -0.310 122.505 122.820 -0.009 0.000 1.972 229 A HA -0.149 4.171 4.320 0.000 0.000 0.219 229 A C 2.474 180.071 177.584 0.021 0.000 1.169 229 A CA 1.593 53.634 52.037 0.006 0.000 0.635 229 A CB -0.688 18.315 19.000 0.005 0.000 0.810 229 A HN 0.430 nan 8.150 nan 0.000 0.446 230 A N -0.000 122.835 122.820 0.025 0.000 1.972 230 A HA -0.138 4.182 4.320 0.000 0.000 0.219 230 A C 1.644 179.277 177.584 0.081 0.000 1.169 230 A CA 1.513 53.599 52.037 0.082 0.000 0.635 230 A CB -0.374 18.739 19.000 0.188 0.000 0.810 230 A HN 0.556 nan 8.150 nan 0.000 0.446 231 N N -0.353 118.386 118.700 0.066 0.000 2.235 231 N HA -0.012 4.728 4.740 0.000 0.000 0.209 231 N C -0.130 175.400 175.510 0.034 0.000 1.122 231 N CA 0.190 53.273 53.050 0.056 0.000 0.845 231 N CB 0.169 38.694 38.487 0.063 0.000 1.004 231 N HN 0.407 nan 8.380 nan 0.000 0.499 232 N N 0.905 119.623 118.700 0.029 0.000 2.738 232 N HA -0.174 4.566 4.740 0.000 0.000 0.249 232 N C -1.330 174.188 175.510 0.014 0.000 1.047 232 N CA 0.519 53.581 53.050 0.019 0.000 0.707 232 N CB -1.395 37.103 38.487 0.018 0.000 0.937 232 N HN 0.337 nan 8.380 nan 0.000 0.545 233 L N 0.001 121.232 121.223 0.014 0.000 2.346 233 L HA 0.437 4.777 4.340 0.000 0.000 0.274 233 L C 0.480 177.354 176.870 0.007 0.000 1.007 233 L CA -1.047 53.800 54.840 0.011 0.000 0.818 233 L CB 1.646 43.715 42.059 0.016 0.000 1.284 233 L HN 0.099 nan 8.230 nan 0.000 0.424 234 D N 0.698 121.100 120.400 0.003 0.000 2.304 234 D HA 0.120 4.760 4.640 0.000 0.000 0.247 234 D C 1.334 177.633 176.300 -0.002 0.000 1.089 234 D CA -0.377 53.622 54.000 -0.000 0.000 0.910 234 D CB 1.051 41.849 40.800 -0.004 0.000 1.199 234 D HN 0.487 nan 8.370 nan 0.000 0.426 235 R N 1.471 121.969 120.500 -0.003 0.000 2.127 235 R HA -0.157 4.183 4.340 0.000 0.000 0.238 235 R C 1.586 177.878 176.300 -0.014 0.000 1.134 235 R CA 1.547 57.644 56.100 -0.005 0.000 0.975 235 R CB -0.813 29.483 30.300 -0.007 0.000 0.865 235 R HN 0.428 nan 8.270 nan 0.000 0.447 236 S N 0.568 116.257 115.700 -0.019 0.000 2.469 236 S HA -0.089 4.381 4.470 0.000 0.000 0.238 236 S C 1.650 176.230 174.600 -0.032 0.000 0.998 236 S CA 0.648 58.830 58.200 -0.030 0.000 0.957 236 S CB 0.023 63.206 63.200 -0.028 0.000 0.764 236 S HN 0.336 nan 8.310 nan 0.000 0.514 237 Q N 0.671 120.459 119.800 -0.019 0.000 2.389 237 Q HA 0.314 4.654 4.340 0.000 0.000 0.204 237 Q C 0.440 176.434 176.000 -0.010 0.000 0.944 237 Q CA 0.146 55.941 55.803 -0.013 0.000 0.908 237 Q CB -0.335 28.402 28.738 -0.002 0.000 1.002 237 Q HN 0.595 nan 8.270 nan 0.000 0.493 238 L N 2.038 123.255 121.223 -0.011 0.000 2.410 238 L HA 0.006 4.346 4.340 0.000 0.000 0.273 238 L C 1.079 177.914 176.870 -0.058 0.000 1.144 238 L CA -0.010 54.831 54.840 0.000 0.000 0.863 238 L CB 0.480 42.548 42.059 0.014 0.000 1.140 238 L HN -0.000 nan 8.230 nan 0.000 0.463 239 D N 2.069 122.438 120.400 -0.052 0.000 2.262 239 D HA 0.001 4.641 4.640 0.000 0.000 0.212 239 D C -0.349 175.637 176.300 -0.523 0.000 0.964 239 D CA 1.165 55.015 54.000 -0.250 0.000 0.875 239 D CB 0.366 41.097 40.800 -0.115 0.000 0.996 239 D HN 0.383 nan 8.370 nan 0.000 0.497 240 W N 0.700 122.022 121.300 0.036 0.000 2.998 240 W HA 0.421 5.081 4.660 0.000 0.000 0.335 240 W C -0.955 175.588 176.519 0.041 0.000 1.110 240 W CA -0.925 56.437 57.345 0.028 0.000 1.230 240 W CB 1.371 30.844 29.460 0.021 0.000 1.405 240 W HN -0.285 nan 8.180 nan 0.000 0.493 241 L N 3.885 125.276 121.223 0.280 0.000 2.275 241 L HA 0.697 5.037 4.340 0.000 0.000 0.288 241 L C -0.771 176.218 176.870 0.199 0.000 1.046 241 L CA -0.554 54.403 54.840 0.196 0.000 0.805 241 L CB 1.201 43.331 42.059 0.118 0.000 1.193 241 L HN 0.256 nan 8.230 nan 0.000 0.426 242 V N 7.588 127.600 119.914 0.163 0.000 2.250 242 V HA 0.416 4.536 4.120 0.000 0.000 0.268 242 V C -2.139 174.022 176.094 0.112 0.000 1.043 242 V CA -1.174 61.192 62.300 0.109 0.000 0.814 242 V CB 0.606 32.482 31.823 0.088 0.000 1.072 242 V HN 0.705 nan 8.190 nan 0.000 0.451 243 P HA 0.245 nan 4.420 nan 0.000 0.282 243 P C -0.503 176.861 177.300 0.106 0.000 1.259 243 P CA -0.441 62.719 63.100 0.100 0.000 0.826 243 P CB 0.935 32.668 31.700 0.056 0.000 1.064 244 H N 1.728 120.845 119.070 0.077 0.000 2.928 244 H HA 0.033 4.589 4.556 0.000 0.000 0.338 244 H C 0.174 175.526 175.328 0.039 0.000 1.047 244 H CA 0.596 56.691 56.048 0.078 0.000 1.435 244 H CB 0.379 30.213 29.762 0.120 0.000 1.428 244 H HN 0.157 nan 8.280 nan 0.000 0.590 245 Q N 4.899 124.349 119.800 -0.583 0.000 2.673 245 Q HA 0.263 4.603 4.340 0.000 0.000 0.224 245 Q C 0.330 176.100 176.000 -0.383 0.000 1.226 245 Q CA 0.140 55.734 55.803 -0.349 0.000 1.019 245 Q CB 1.244 29.844 28.738 -0.230 0.000 1.312 245 Q HN 0.797 nan 8.270 nan 0.000 0.566 246 A N 3.205 125.901 122.820 -0.206 0.000 1.871 246 A HA 0.041 4.361 4.320 0.000 0.000 0.211 246 A C 0.740 178.273 177.584 -0.085 0.000 1.207 246 A CA 1.234 53.224 52.037 -0.080 0.000 0.620 246 A CB 0.189 19.235 19.000 0.077 0.000 0.860 246 A HN 0.799 nan 8.150 nan 0.000 0.450 247 N N -3.249 115.412 118.700 -0.065 0.000 3.127 247 N HA 0.259 4.999 4.740 0.000 0.000 0.239 247 N C 0.123 175.609 175.510 -0.041 0.000 1.407 247 N CA -0.622 52.402 53.050 -0.044 0.000 0.891 247 N CB 0.482 38.971 38.487 0.003 0.000 1.447 247 N HN -0.034 nan 8.380 nan 0.000 0.507 248 L N 0.628 121.829 121.223 -0.036 0.000 2.043 248 L HA -0.150 4.190 4.340 0.000 0.000 0.212 248 L C 2.673 179.529 176.870 -0.022 0.000 1.075 248 L CA 1.674 56.492 54.840 -0.036 0.000 0.752 248 L CB -0.401 41.634 42.059 -0.040 0.000 0.891 248 L HN 0.648 nan 8.230 nan 0.000 0.432 249 R N -0.292 120.221 120.500 0.022 0.000 2.091 249 R HA -0.188 4.152 4.340 0.000 0.000 0.238 249 R C 2.164 178.454 176.300 -0.017 0.000 1.136 249 R CA 1.491 57.636 56.100 0.075 0.000 0.959 249 R CB -0.322 30.131 30.300 0.255 0.000 0.856 249 R HN 0.388 nan 8.270 nan 0.000 0.437 250 I N 0.405 120.891 120.570 -0.140 0.000 2.202 250 I HA -0.267 3.903 4.170 0.000 0.000 0.242 250 I C 2.274 178.280 176.117 -0.186 0.000 1.091 250 I CA 1.255 62.358 61.300 -0.328 0.000 1.368 250 I CB -0.255 37.483 38.000 -0.437 0.000 1.058 250 I HN 0.124 nan 8.210 nan 0.000 0.410 251 I N 0.374 120.877 120.570 -0.112 0.000 2.163 251 I HA -0.306 3.864 4.170 0.000 0.000 0.243 251 I C 2.596 178.678 176.117 -0.057 0.000 1.085 251 I CA 1.463 62.723 61.300 -0.068 0.000 1.347 251 I CB -0.356 37.616 38.000 -0.047 0.000 1.044 251 I HN 0.181 nan 8.210 nan 0.000 0.408 252 S N 0.710 116.379 115.700 -0.053 0.000 2.383 252 S HA -0.114 4.356 4.470 0.000 0.000 0.227 252 S C 2.235 176.806 174.600 -0.047 0.000 1.026 252 S CA 1.198 59.374 58.200 -0.039 0.000 0.981 252 S CB -0.327 62.856 63.200 -0.028 0.000 0.818 252 S HN 0.547 nan 8.310 nan 0.000 0.472 253 A N 1.602 124.381 122.820 -0.068 0.000 1.898 253 A HA -0.088 4.232 4.320 0.000 0.000 0.216 253 A C 2.333 179.867 177.584 -0.084 0.000 1.181 253 A CA 1.935 53.925 52.037 -0.078 0.000 0.620 253 A CB -1.322 17.610 19.000 -0.113 0.000 0.819 253 A HN 0.475 nan 8.150 nan 0.000 0.442 254 T N 0.512 115.007 114.554 -0.097 0.000 2.708 254 T HA -0.035 4.315 4.350 0.000 0.000 0.266 254 T C 2.239 176.914 174.700 -0.042 0.000 1.037 254 T CA 1.639 63.694 62.100 -0.076 0.000 1.146 254 T CB -0.521 68.305 68.868 -0.070 0.000 0.865 254 T HN 0.589 nan 8.240 nan 0.000 0.435 255 A N 1.713 124.513 122.820 -0.034 0.000 1.883 255 A HA -0.144 4.176 4.320 0.000 0.000 0.217 255 A C 2.278 179.846 177.584 -0.027 0.000 1.186 255 A CA 1.686 53.710 52.037 -0.021 0.000 0.624 255 A CB -0.471 18.518 19.000 -0.017 0.000 0.822 255 A HN 0.254 nan 8.150 nan 0.000 0.444 256 K N -0.064 120.317 120.400 -0.032 0.000 2.032 256 K HA -0.109 4.211 4.320 0.000 0.000 0.209 256 K C 1.954 178.537 176.600 -0.029 0.000 1.048 256 K CA 1.880 58.149 56.287 -0.030 0.000 0.927 256 K CB -0.321 32.160 32.500 -0.031 0.000 0.712 256 K HN 0.431 nan 8.250 nan 0.000 0.441 257 K N 0.113 120.492 120.400 -0.034 0.000 2.147 257 K HA 0.012 4.332 4.320 0.000 0.000 0.205 257 K C 1.587 178.175 176.600 -0.020 0.000 1.049 257 K CA 0.944 57.213 56.287 -0.030 0.000 0.936 257 K CB -0.022 32.453 32.500 -0.041 0.000 0.722 257 K HN 0.048 nan 8.250 nan 0.000 0.446 258 L N -0.911 120.301 121.223 -0.019 0.000 2.554 258 L HA 0.110 4.450 4.340 0.000 0.000 0.226 258 L C 0.998 177.856 176.870 -0.019 0.000 1.137 258 L CA 0.426 55.258 54.840 -0.014 0.000 0.863 258 L CB -0.105 41.950 42.059 -0.007 0.000 0.985 258 L HN 0.469 nan 8.230 nan 0.000 0.451 259 G N 0.522 109.308 108.800 -0.023 0.000 2.179 259 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 259 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 259 G C 0.196 175.075 174.900 -0.035 0.000 1.010 259 G CA 0.161 45.245 45.100 -0.027 0.000 0.736 259 G HN 0.285 nan 8.290 nan 0.000 0.513 260 M N 0.834 120.413 119.600 -0.036 0.000 2.264 260 M HA 0.455 4.935 4.480 0.000 0.000 0.352 260 M C 0.979 177.251 176.300 -0.048 0.000 1.173 260 M CA -0.368 54.903 55.300 -0.049 0.000 1.075 260 M CB 1.706 34.279 32.600 -0.045 0.000 1.621 260 M HN 0.193 nan 8.290 nan 0.000 0.457 261 S N 2.052 117.714 115.700 -0.063 0.000 2.572 261 S HA 0.099 4.569 4.470 0.000 0.000 0.279 261 S C 1.343 175.915 174.600 -0.045 0.000 1.341 261 S CA -0.537 57.629 58.200 -0.055 0.000 1.043 261 S CB 0.550 63.709 63.200 -0.068 0.000 0.887 261 S HN 0.738 nan 8.310 nan 0.000 0.516 262 M N 2.689 122.274 119.600 -0.025 0.000 2.435 262 M HA -0.077 4.403 4.480 0.000 0.000 0.262 262 M C 1.037 177.346 176.300 0.015 0.000 1.065 262 M CA 1.101 56.399 55.300 -0.003 0.000 1.076 262 M CB -1.387 31.210 32.600 -0.005 0.000 1.403 262 M HN 0.631 nan 8.290 nan 0.000 0.454 263 D N 0.187 120.579 120.400 -0.013 0.000 2.310 263 D HA -0.094 4.546 4.640 0.000 0.000 0.212 263 D C 0.950 177.207 176.300 -0.071 0.000 0.965 263 D CA 0.888 54.883 54.000 -0.009 0.000 0.879 263 D CB -0.365 40.406 40.800 -0.047 0.000 0.921 263 D HN 0.455 nan 8.370 nan 0.000 0.510 264 N N -0.656 117.955 118.700 -0.148 0.000 2.235 264 N HA 0.075 4.815 4.740 0.000 0.000 0.209 264 N C -0.745 174.801 175.510 0.060 0.000 1.122 264 N CA -0.033 52.808 53.050 -0.348 0.000 0.845 264 N CB 1.219 39.494 38.487 -0.353 0.000 1.004 264 N HN -0.127 nan 8.380 nan 0.000 0.499 265 V N 0.998 121.029 119.914 0.196 0.000 2.555 265 V HA 0.343 4.463 4.120 0.000 0.000 0.302 265 V C -0.094 176.143 176.094 0.237 0.000 1.038 265 V CA -0.974 61.453 62.300 0.212 0.000 0.887 265 V CB 2.194 34.069 31.823 0.086 0.000 0.991 265 V HN -0.226 nan 8.190 nan 0.000 0.434 266 V N 5.463 125.479 119.914 0.169 0.000 2.353 266 V HA 0.308 4.428 4.120 0.000 0.000 0.264 266 V C -0.036 176.045 176.094 -0.021 0.000 1.049 266 V CA -0.312 62.005 62.300 0.028 0.000 0.896 266 V CB 1.207 32.989 31.823 -0.069 0.000 1.025 266 V HN 0.606 nan 8.190 nan 0.000 0.475 267 V N 4.948 124.836 119.914 -0.043 0.000 2.384 267 V HA 0.415 4.535 4.120 0.000 0.000 0.287 267 V C 0.943 176.949 176.094 -0.146 0.000 1.020 267 V CA 0.173 62.426 62.300 -0.078 0.000 0.850 267 V CB 1.623 33.415 31.823 -0.052 0.000 0.987 267 V HN 0.981 nan 8.190 nan 0.000 0.436 268 T N 0.667 115.093 114.554 -0.213 0.000 3.004 268 T HA 0.091 4.441 4.350 0.000 0.000 0.266 268 T C 1.364 175.857 174.700 -0.346 0.000 0.986 268 T CA 0.336 62.194 62.100 -0.404 0.000 0.902 268 T CB -0.083 68.388 68.868 -0.662 0.000 1.118 268 T HN 0.463 nan 8.240 nan 0.000 0.522 269 L N 0.986 122.101 121.223 -0.180 0.000 2.291 269 L HA 0.148 4.488 4.340 0.000 0.000 0.214 269 L C 2.103 178.939 176.870 -0.058 0.000 1.120 269 L CA 1.571 56.351 54.840 -0.099 0.000 0.799 269 L CB -0.859 41.141 42.059 -0.099 0.000 0.925 269 L HN 0.127 nan 8.230 nan 0.000 0.446 270 D N 0.638 120.996 120.400 -0.070 0.000 2.218 270 D HA -0.245 4.395 4.640 0.000 0.000 0.204 270 D C 1.954 178.247 176.300 -0.012 0.000 0.976 270 D CA 1.399 55.375 54.000 -0.041 0.000 0.853 270 D CB -0.151 40.622 40.800 -0.045 0.000 0.939 270 D HN 0.524 nan 8.370 nan 0.000 0.481 271 R N -1.178 119.320 120.500 -0.004 0.000 2.250 271 R HA 0.204 4.544 4.340 0.000 0.000 0.194 271 R C 1.918 178.404 176.300 0.310 0.000 0.927 271 R CA 0.225 56.390 56.100 0.108 0.000 1.052 271 R CB 0.262 30.632 30.300 0.115 0.000 1.055 271 R HN 0.396 nan 8.270 nan 0.000 0.537 272 H N -0.809 118.290 119.070 0.048 0.000 2.729 272 H HA 0.242 4.799 4.556 0.000 0.000 0.263 272 H C 1.025 176.379 175.328 0.044 0.000 0.961 272 H CA -0.185 55.915 56.048 0.087 0.000 1.217 272 H CB 0.963 30.738 29.762 0.021 0.000 1.447 272 H HN 0.283 nan 8.280 nan 0.000 0.496 273 G N 1.982 110.849 108.800 0.111 0.000 2.575 273 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 273 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 273 G C -0.219 174.674 174.900 -0.011 0.000 1.264 273 G CA -0.059 45.053 45.100 0.020 0.000 0.935 273 G HN 0.432 nan 8.290 nan 0.000 0.568 274 N N 1.149 119.802 118.700 -0.077 0.000 2.439 274 N HA 0.456 5.196 4.740 0.000 0.000 0.249 274 N C 1.116 176.703 175.510 0.128 0.000 1.003 274 N CA 0.554 53.549 53.050 -0.090 0.000 0.942 274 N CB 0.820 39.124 38.487 -0.304 0.000 1.115 274 N HN 0.988 nan 8.380 nan 0.000 0.505 275 T N 0.380 115.021 114.554 0.145 0.000 3.214 275 T HA 0.191 4.541 4.350 0.000 0.000 0.264 275 T C 0.883 175.743 174.700 0.266 0.000 1.012 275 T CA 0.110 62.333 62.100 0.205 0.000 0.901 275 T CB -0.320 68.618 68.868 0.117 0.000 1.070 275 T HN 0.468 nan 8.240 nan 0.000 0.561 276 S N 1.711 117.655 115.700 0.407 0.000 4.112 276 S HA -0.382 4.088 4.470 0.000 0.000 0.602 276 S C 1.842 176.659 174.600 0.362 0.000 1.939 276 S CA 1.685 60.147 58.200 0.436 0.000 4.230 276 S CB -1.672 61.698 63.200 0.284 0.000 0.245 276 S HN 1.585 nan 8.310 nan 0.000 0.530 277 A N 1.050 124.005 122.820 0.225 0.000 2.121 277 A HA 0.427 4.747 4.320 0.000 0.000 0.218 277 A C 2.441 180.137 177.584 0.187 0.000 1.154 277 A CA 2.089 54.254 52.037 0.214 0.000 0.679 277 A CB -1.166 17.943 19.000 0.181 0.000 0.795 277 A HN 1.655 nan 8.150 nan 0.000 0.458 278 A N -0.919 121.987 122.820 0.143 0.000 2.067 278 A HA 0.058 4.378 4.320 0.000 0.000 0.217 278 A C 2.290 179.887 177.584 0.020 0.000 1.156 278 A CA 1.522 53.592 52.037 0.055 0.000 0.683 278 A CB -0.623 18.410 19.000 0.055 0.000 0.808 278 A HN 0.490 nan 8.150 nan 0.000 0.455 279 S N -0.359 115.407 115.700 0.110 0.000 2.353 279 S HA -0.149 4.321 4.470 0.000 0.000 0.222 279 S C 1.943 176.555 174.600 0.021 0.000 1.035 279 S CA 1.862 60.102 58.200 0.067 0.000 1.025 279 S CB -0.464 62.731 63.200 -0.009 0.000 0.902 279 S HN 0.308 nan 8.310 nan 0.000 0.440 280 V N 3.897 123.853 119.914 0.070 0.000 2.237 280 V HA -0.092 4.028 4.120 0.000 0.000 0.245 280 V C -0.574 175.399 176.094 -0.202 0.000 1.046 280 V CA 2.161 64.466 62.300 0.009 0.000 1.007 280 V CB -1.669 30.255 31.823 0.169 0.000 0.638 280 V HN 0.525 nan 8.190 nan 0.000 0.445 281 P HA -0.112 nan 4.420 nan 0.000 0.220 281 P C 1.733 178.866 177.300 -0.278 0.000 1.148 281 P CA 1.411 64.120 63.100 -0.652 0.000 0.803 281 P CB -0.215 30.812 31.700 -1.122 0.000 0.782 282 C N -0.042 119.156 119.300 -0.171 0.000 2.457 282 C HA 0.094 4.554 4.460 0.000 0.000 0.278 282 C C 3.154 178.127 174.990 -0.029 0.000 1.309 282 C CA 1.178 60.159 59.018 -0.062 0.000 1.735 282 C CB -1.620 26.125 27.740 0.008 0.000 1.992 282 C HN 0.247 nan 8.230 nan 0.000 0.493 283 A N 0.143 122.932 122.820 -0.052 0.000 1.898 283 A HA -0.119 4.201 4.320 0.000 0.000 0.216 283 A C 2.019 179.532 177.584 -0.120 0.000 1.181 283 A CA 1.541 53.526 52.037 -0.088 0.000 0.620 283 A CB -0.652 18.301 19.000 -0.079 0.000 0.819 283 A HN 0.489 nan 8.150 nan 0.000 0.442 284 L N 0.386 121.542 121.223 -0.112 0.000 2.046 284 L HA -0.164 4.176 4.340 0.000 0.000 0.208 284 L C 1.951 178.727 176.870 -0.157 0.000 1.077 284 L CA 2.824 57.591 54.840 -0.121 0.000 0.747 284 L CB -0.672 41.359 42.059 -0.046 0.000 0.896 284 L HN 0.486 nan 8.230 nan 0.000 0.432 285 D N -0.827 119.497 120.400 -0.126 0.000 2.117 285 D HA -0.267 4.373 4.640 0.000 0.000 0.197 285 D C 2.124 178.344 176.300 -0.132 0.000 0.987 285 D CA 1.497 55.428 54.000 -0.115 0.000 0.829 285 D CB -0.064 40.684 40.800 -0.086 0.000 0.961 285 D HN 0.574 nan 8.370 nan 0.000 0.460 286 E N -0.592 119.533 120.200 -0.124 0.000 2.051 286 E HA -0.185 4.165 4.350 0.000 0.000 0.192 286 E C 1.938 178.422 176.600 -0.192 0.000 0.991 286 E CA 1.087 57.410 56.400 -0.128 0.000 0.799 286 E CB -0.201 29.436 29.700 -0.105 0.000 0.748 286 E HN 0.329 nan 8.360 nan 0.000 0.449 287 A N 0.318 122.979 122.820 -0.265 0.000 2.014 287 A HA -0.059 4.261 4.320 0.000 0.000 0.218 287 A C 2.291 179.629 177.584 -0.410 0.000 1.163 287 A CA 0.901 52.695 52.037 -0.405 0.000 0.652 287 A CB -0.236 18.426 19.000 -0.563 0.000 0.808 287 A HN 0.216 nan 8.150 nan 0.000 0.449 288 V N -0.156 119.553 119.914 -0.342 0.000 2.379 288 V HA -0.204 3.916 4.120 0.000 0.000 0.245 288 V C 2.582 178.550 176.094 -0.209 0.000 1.044 288 V CA 2.102 64.213 62.300 -0.314 0.000 1.036 288 V CB -0.692 30.961 31.823 -0.283 0.000 0.664 288 V HN 0.517 nan 8.190 nan 0.000 0.453 289 R N 0.750 121.150 120.500 -0.166 0.000 2.153 289 R HA -0.095 4.245 4.340 0.000 0.000 0.218 289 R C 1.771 178.008 176.300 -0.105 0.000 1.072 289 R CA 1.388 57.419 56.100 -0.115 0.000 0.990 289 R CB -0.277 29.968 30.300 -0.092 0.000 0.889 289 R HN 0.743 nan 8.270 nan 0.000 0.452 290 D N -1.183 119.141 120.400 -0.126 0.000 2.340 290 D HA 0.036 4.676 4.640 0.000 0.000 0.220 290 D C 1.075 177.315 176.300 -0.099 0.000 1.039 290 D CA 0.803 54.742 54.000 -0.102 0.000 0.866 290 D CB 0.353 41.091 40.800 -0.103 0.000 0.913 290 D HN 0.238 nan 8.370 nan 0.000 0.523 291 G N 0.654 109.379 108.800 -0.125 0.000 2.175 291 G HA2 -0.384 3.576 3.960 0.000 0.000 0.244 291 G HA3 -0.384 3.576 3.960 0.000 0.000 0.244 291 G C 1.233 176.072 174.900 -0.101 0.000 0.982 291 G CA 0.268 45.310 45.100 -0.096 0.000 0.641 291 G HN 0.393 nan 8.290 nan 0.000 0.527 292 R N -0.227 120.154 120.500 -0.198 0.000 2.080 292 R HA 0.061 4.401 4.340 0.000 0.000 0.236 292 R C 1.313 177.456 176.300 -0.261 0.000 1.137 292 R CA 1.346 57.286 56.100 -0.266 0.000 0.943 292 R CB -0.175 29.696 30.300 -0.716 0.000 0.846 292 R HN 0.512 nan 8.270 nan 0.000 0.431 293 I N 2.213 122.496 120.570 -0.479 0.000 2.379 293 I HA 0.026 4.196 4.170 0.000 0.000 0.290 293 I C -0.115 175.926 176.117 -0.126 0.000 1.063 293 I CA 0.271 61.361 61.300 -0.349 0.000 1.351 293 I CB 0.900 38.536 38.000 -0.607 0.000 1.410 293 I HN 0.073 nan 8.210 nan 0.000 0.505 294 K N 7.239 127.676 120.400 0.061 0.000 2.166 294 K HA 0.518 4.838 4.320 0.000 0.000 0.245 294 K C -2.485 174.180 176.600 0.108 0.000 0.967 294 K CA -1.812 54.519 56.287 0.072 0.000 0.863 294 K CB 0.842 33.407 32.500 0.108 0.000 1.107 294 K HN 0.195 nan 8.250 nan 0.000 0.436 295 P HA -0.038 nan 4.420 nan 0.000 0.266 295 P C 0.471 177.843 177.300 0.120 0.000 1.195 295 P CA 0.857 64.030 63.100 0.120 0.000 0.768 295 P CB 0.465 32.215 31.700 0.084 0.000 0.838 296 G N 1.098 109.977 108.800 0.131 0.000 2.195 296 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 296 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 296 G C 0.089 175.060 174.900 0.119 0.000 0.984 296 G CA -0.341 44.818 45.100 0.098 0.000 0.633 296 G HN 0.580 nan 8.290 nan 0.000 0.525 297 Q N -0.152 119.758 119.800 0.183 0.000 2.293 297 Q HA 0.614 4.955 4.340 0.000 0.000 0.251 297 Q C 0.136 176.285 176.000 0.250 0.000 0.930 297 Q CA -0.338 55.592 55.803 0.212 0.000 0.893 297 Q CB 1.595 30.506 28.738 0.289 0.000 1.215 297 Q HN 0.369 nan 8.270 nan 0.000 0.425 298 L N 2.771 124.108 121.223 0.190 0.000 2.265 298 L HA 0.370 4.710 4.340 0.000 0.000 0.288 298 L C -0.873 176.142 176.870 0.242 0.000 1.058 298 L CA -0.607 54.338 54.840 0.174 0.000 0.809 298 L CB 1.161 43.278 42.059 0.096 0.000 1.179 298 L HN 0.337 nan 8.230 nan 0.000 0.429 299 V N 5.257 125.341 119.914 0.284 0.000 2.531 299 V HA 0.339 4.459 4.120 0.000 0.000 0.301 299 V C -0.464 175.775 176.094 0.242 0.000 1.034 299 V CA -0.638 61.860 62.300 0.329 0.000 0.865 299 V CB 2.169 34.271 31.823 0.466 0.000 0.995 299 V HN 0.420 nan 8.190 nan 0.000 0.424 300 L N 6.912 128.262 121.223 0.211 0.000 2.287 300 L HA 0.641 4.981 4.340 0.000 0.000 0.287 300 L C -0.625 176.356 176.870 0.186 0.000 1.022 300 L CA 0.141 55.085 54.840 0.173 0.000 0.814 300 L CB 1.042 43.181 42.059 0.132 0.000 1.217 300 L HN 0.533 nan 8.230 nan 0.000 0.420 301 L N 4.777 126.117 121.223 0.196 0.000 2.322 301 L HA 0.762 5.102 4.340 0.000 0.000 0.279 301 L C -0.594 176.398 176.870 0.204 0.000 1.036 301 L CA -0.708 54.258 54.840 0.210 0.000 0.807 301 L CB 1.577 43.789 42.059 0.256 0.000 1.226 301 L HN 0.686 nan 8.230 nan 0.000 0.433 302 E N 1.491 121.817 120.200 0.210 0.000 2.392 302 E HA 0.881 5.231 4.350 0.000 0.000 0.279 302 E C -1.522 175.228 176.600 0.250 0.000 0.964 302 E CA -0.934 55.598 56.400 0.220 0.000 0.777 302 E CB 2.115 31.925 29.700 0.183 0.000 1.249 302 E HN 0.697 nan 8.360 nan 0.000 0.449 303 A N 1.389 124.370 122.820 0.268 0.000 2.594 303 A HA 0.803 5.123 4.320 0.000 0.000 0.295 303 A C -2.002 175.746 177.584 0.274 0.000 1.071 303 A CA -0.830 51.350 52.037 0.238 0.000 0.685 303 A CB 1.269 20.370 19.000 0.169 0.000 1.285 303 A HN 0.636 nan 8.150 nan 0.000 0.405 304 F N 0.477 120.409 119.950 -0.029 0.000 2.578 304 F HA 0.747 5.274 4.527 0.000 0.000 0.311 304 F C 0.229 175.945 175.800 -0.139 0.000 1.094 304 F CA 0.543 58.528 58.000 -0.025 0.000 0.923 304 F CB 2.268 41.193 39.000 -0.126 0.000 1.230 304 F HN 1.095 nan 8.300 nan 0.000 0.450 305 G N 2.094 110.511 108.800 -0.638 0.000 2.649 305 G HA2 0.472 4.432 3.960 0.000 0.000 0.290 305 G HA3 0.472 4.432 3.960 0.000 0.000 0.290 305 G C -0.724 173.986 174.900 -0.316 0.000 1.426 305 G CA -0.373 44.519 45.100 -0.348 0.000 0.794 305 G HN 0.982 nan 8.290 nan 0.000 0.483 306 G N -1.591 107.190 108.800 -0.032 0.000 2.647 306 G HA2 0.462 4.422 3.960 0.000 0.000 0.234 306 G HA3 0.462 4.422 3.960 0.000 0.000 0.234 306 G C 1.397 176.388 174.900 0.151 0.000 1.252 306 G CA 1.285 46.477 45.100 0.154 0.000 0.846 306 G HN 2.242 nan 8.290 nan 0.000 0.589 307 G N 0.101 109.053 108.800 0.254 0.000 2.304 307 G HA2 -0.110 3.850 3.960 0.000 0.000 0.252 307 G HA3 -0.110 3.850 3.960 0.000 0.000 0.252 307 G C 0.580 175.692 174.900 0.354 0.000 1.014 307 G CA 0.462 45.673 45.100 0.185 0.000 0.619 307 G HN 1.795 nan 8.290 nan 0.000 0.525 308 F N 0.539 120.498 119.950 0.014 0.000 2.197 308 F HA -0.077 4.450 4.527 0.000 0.000 0.364 308 F C 0.857 176.726 175.800 0.114 0.000 1.124 308 F CA 0.781 58.785 58.000 0.008 0.000 1.235 308 F CB -2.235 36.919 39.000 0.258 0.000 1.829 308 F HN 1.022 nan 8.300 nan 0.000 0.763 309 T N 0.185 114.767 114.554 0.046 0.000 2.876 309 T HA 0.859 5.209 4.350 0.000 0.000 0.289 309 T C -0.750 174.053 174.700 0.171 0.000 1.014 309 T CA -0.827 61.278 62.100 0.009 0.000 0.986 309 T CB 2.764 71.523 68.868 -0.182 0.000 1.021 309 T HN 0.782 nan 8.240 nan 0.000 0.458 310 W N 0.057 121.442 121.300 0.142 0.000 3.167 310 W HA 0.835 5.495 4.660 0.000 0.000 0.324 310 W C -0.620 176.064 176.519 0.275 0.000 1.230 310 W CA -1.331 56.128 57.345 0.190 0.000 1.184 310 W CB 1.221 30.853 29.460 0.287 0.000 1.414 310 W HN 1.031 nan 8.180 nan 0.000 0.551 311 G N 0.726 109.760 108.800 0.391 0.000 2.692 311 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 311 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 311 G C -1.402 173.643 174.900 0.242 0.000 1.423 311 G CA -0.567 44.661 45.100 0.213 0.000 0.843 311 G HN 1.197 nan 8.290 nan 0.000 0.486 312 S N -1.481 114.334 115.700 0.192 0.000 2.607 312 S HA 0.926 5.397 4.470 0.000 0.000 0.273 312 S C -0.743 173.964 174.600 0.179 0.000 1.148 312 S CA -0.208 58.115 58.200 0.206 0.000 0.833 312 S CB 1.893 65.222 63.200 0.215 0.000 1.130 312 S HN 2.357 nan 8.310 nan 0.000 0.470 313 A N 0.699 123.626 122.820 0.178 0.000 2.459 313 A HA 0.733 5.053 4.320 0.000 0.000 0.296 313 A C -1.637 176.037 177.584 0.150 0.000 1.039 313 A CA -0.577 51.546 52.037 0.144 0.000 0.698 313 A CB 1.450 20.515 19.000 0.109 0.000 1.261 313 A HN 1.220 nan 8.150 nan 0.000 0.405 314 L N 3.294 124.595 121.223 0.131 0.000 2.280 314 L HA 0.730 5.070 4.340 0.000 0.000 0.287 314 L C -1.082 175.818 176.870 0.050 0.000 1.023 314 L CA -0.207 54.698 54.840 0.108 0.000 0.819 314 L CB 1.460 43.585 42.059 0.111 0.000 1.212 314 L HN 0.463 nan 8.230 nan 0.000 0.420 315 V N 5.226 125.165 119.914 0.042 0.000 2.540 315 V HA 0.555 4.675 4.120 0.000 0.000 0.302 315 V C -0.208 175.832 176.094 -0.089 0.000 1.035 315 V CA -0.788 61.454 62.300 -0.098 0.000 0.873 315 V CB 1.682 33.377 31.823 -0.213 0.000 0.992 315 V HN 0.755 nan 8.190 nan 0.000 0.428 316 R N 3.414 123.814 120.500 -0.167 0.000 2.255 316 R HA 0.605 4.945 4.340 0.000 0.000 0.326 316 R C -1.251 174.948 176.300 -0.169 0.000 0.986 316 R CA -0.263 55.792 56.100 -0.075 0.000 0.847 316 R CB 0.658 30.923 30.300 -0.059 0.000 1.111 316 R HN 0.538 nan 8.270 nan 0.000 0.452 317 F N 0.000 119.980 119.950 0.050 0.000 2.286 317 F HA 0.000 4.527 4.527 0.000 0.000 0.279 317 F CA 0.000 58.027 58.000 0.045 0.000 1.383 317 F CB 0.000 39.031 39.000 0.052 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574