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 1p35_1_B DATA FIRST_RESID 2 DATA SEQUENCE CVIFPVEIDV SQTIIRDCQV DKQTRELVYI NKIMNTQLTK PVLMMFNISG DATA SEQUENCE PIRSVTRKNN NLRDRIKSKV DEQFDQLERD YSDQMDGFHD SIKYFKDEHY DATA SEQUENCE SVSCQNGSVL KSKFAKILKS HDYTDKKSIE AYEKYCLPKL VDERNDYYVA DATA SEQUENCE VCVLKPGFEN GSNQVLSFEY NPIGNKVIVP FAHEINDTGL YEYDVVAYVD DATA SEQUENCE SVQFDGEQFE EFVQSLILPS SFKNSEKVLY YNEASKNKSM IYKALEFTTE DATA SEQUENCE SSWGKSEKYN WKIFCNGFIY DKKSKVLYVK LHNVTSALNK NVILNTIK 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.092 174.990 0.169 0.000 1.270 2 C CA 0.000 59.093 59.018 0.125 0.000 1.963 2 C CB 0.000 27.849 27.740 0.182 0.000 2.134 3 V N 4.636 124.645 119.914 0.158 0.000 2.341 3 V HA 0.239 4.359 4.120 0.000 0.000 0.248 3 V C 0.290 176.474 176.094 0.150 0.000 1.107 3 V CA 0.692 63.077 62.300 0.142 0.000 1.069 3 V CB -0.759 31.121 31.823 0.096 0.000 1.177 3 V HN 0.501 nan 8.190 nan 0.000 0.492 4 I N 5.126 125.791 120.570 0.159 0.000 2.412 4 I HA 0.556 4.726 4.170 0.000 0.000 0.296 4 I C -0.503 175.721 176.117 0.178 0.000 0.987 4 I CA -0.421 60.974 61.300 0.159 0.000 1.180 4 I CB 1.723 39.802 38.000 0.131 0.000 1.340 4 I HN 0.500 nan 8.210 nan 0.000 0.455 5 F N 7.840 127.824 119.950 0.056 0.000 2.569 5 F HA 0.577 5.104 4.527 0.000 0.000 0.312 5 F C -2.613 173.163 175.800 -0.039 0.000 1.109 5 F CA -2.486 55.531 58.000 0.027 0.000 0.919 5 F CB 1.936 41.003 39.000 0.113 0.000 1.211 5 F HN 0.194 nan 8.300 nan 0.000 0.446 6 P HA -0.075 nan 4.420 nan 0.000 0.263 6 P C 0.985 177.985 177.300 -0.501 0.000 1.175 6 P CA 0.314 62.741 63.100 -1.122 0.000 0.761 6 P CB 0.579 31.986 31.700 -0.488 0.000 0.794 7 V N 1.397 121.078 119.914 -0.388 0.000 2.453 7 V HA -0.213 3.907 4.120 0.000 0.000 0.252 7 V C 0.954 176.960 176.094 -0.148 0.000 1.068 7 V CA 1.658 63.866 62.300 -0.154 0.000 1.070 7 V CB -1.097 30.646 31.823 -0.134 0.000 0.664 7 V HN 0.505 nan 8.190 nan 0.000 0.461 8 E N 0.495 120.606 120.200 -0.149 0.000 2.542 8 E HA 0.347 4.697 4.350 0.000 0.000 0.224 8 E C -0.093 176.463 176.600 -0.072 0.000 1.110 8 E CA -0.431 55.903 56.400 -0.111 0.000 1.350 8 E CB 0.335 29.970 29.700 -0.109 0.000 1.302 8 E HN 0.481 nan 8.360 nan 0.000 0.435 9 I N 1.349 121.884 120.570 -0.059 0.000 2.779 9 I HA 0.029 4.199 4.170 0.000 0.000 0.285 9 I C 0.445 176.559 176.117 -0.005 0.000 1.134 9 I CA 0.254 61.545 61.300 -0.014 0.000 1.398 9 I CB 0.510 38.515 38.000 0.009 0.000 1.404 9 I HN 0.096 nan 8.210 nan 0.000 0.587 10 D N 4.701 125.109 120.400 0.014 0.000 2.408 10 D HA 0.453 5.093 4.640 0.000 0.000 0.243 10 D C -1.018 175.307 176.300 0.042 0.000 1.075 10 D CA -0.274 53.732 54.000 0.011 0.000 0.832 10 D CB 1.442 42.244 40.800 0.003 0.000 1.162 10 D HN 0.095 nan 8.370 nan 0.000 0.515 11 V N 3.173 123.118 119.914 0.051 0.000 2.581 11 V HA 0.519 4.639 4.120 0.000 0.000 0.303 11 V C 0.925 177.061 176.094 0.070 0.000 1.041 11 V CA -0.715 61.633 62.300 0.080 0.000 0.907 11 V CB 1.440 33.334 31.823 0.119 0.000 0.994 11 V HN 0.734 nan 8.190 nan 0.000 0.442 12 S N 2.873 118.617 115.700 0.074 0.000 2.552 12 S HA 0.345 4.815 4.470 0.000 0.000 0.271 12 S C 0.166 174.806 174.600 0.067 0.000 1.168 12 S CA -0.476 57.763 58.200 0.065 0.000 1.026 12 S CB 0.275 63.513 63.200 0.064 0.000 1.120 12 S HN 0.738 nan 8.310 nan 0.000 0.514 13 Q N 0.568 120.403 119.800 0.058 0.000 2.283 13 Q HA 0.096 4.436 4.340 0.000 0.000 0.301 13 Q C -0.824 175.177 176.000 0.001 0.000 1.063 13 Q CA 0.540 56.364 55.803 0.036 0.000 0.952 13 Q CB 0.042 28.789 28.738 0.015 0.000 1.166 13 Q HN 0.639 nan 8.270 nan 0.000 0.381 14 T N 5.202 119.735 114.554 -0.035 0.000 2.799 14 T HA 0.487 4.837 4.350 0.000 0.000 0.286 14 T C -0.396 174.186 174.700 -0.196 0.000 0.973 14 T CA -0.554 61.456 62.100 -0.150 0.000 1.035 14 T CB 0.559 69.317 68.868 -0.183 0.000 0.932 14 T HN 0.380 nan 8.240 nan 0.000 0.469 15 I N 4.233 124.647 120.570 -0.260 0.000 2.436 15 I HA 0.524 4.694 4.170 0.000 0.000 0.289 15 I C -0.281 175.661 176.117 -0.292 0.000 1.010 15 I CA -0.839 60.341 61.300 -0.201 0.000 1.098 15 I CB 1.503 39.429 38.000 -0.123 0.000 1.266 15 I HN 0.593 nan 8.210 nan 0.000 0.434 16 I N 5.632 126.071 120.570 -0.218 0.000 2.533 16 I HA 0.480 4.650 4.170 0.000 0.000 0.290 16 I C -0.266 175.801 176.117 -0.083 0.000 1.056 16 I CA -0.668 60.501 61.300 -0.218 0.000 1.057 16 I CB 2.820 40.663 38.000 -0.262 0.000 1.240 16 I HN 0.500 nan 8.210 nan 0.000 0.423 17 R N 4.346 124.809 120.500 -0.061 0.000 2.575 17 R HA 0.408 4.748 4.340 0.000 0.000 0.293 17 R C -1.847 174.460 176.300 0.011 0.000 0.983 17 R CA -0.514 55.597 56.100 0.019 0.000 0.887 17 R CB 1.823 32.124 30.300 0.002 0.000 1.184 17 R HN 0.597 nan 8.270 nan 0.000 0.445 18 D N 4.577 125.012 120.400 0.058 0.000 2.476 18 D HA 0.276 4.916 4.640 0.000 0.000 0.251 18 D C -1.278 175.072 176.300 0.083 0.000 1.291 18 D CA -0.179 53.856 54.000 0.059 0.000 0.939 18 D CB 1.202 42.031 40.800 0.048 0.000 1.221 18 D HN 0.493 nan 8.370 nan 0.000 0.567 19 C N 2.242 121.587 119.300 0.074 0.000 2.529 19 C HA 0.471 4.931 4.460 0.000 0.000 0.329 19 C C 0.167 175.167 174.990 0.017 0.000 1.194 19 C CA -0.722 58.335 59.018 0.064 0.000 1.779 19 C CB 1.518 29.300 27.740 0.070 0.000 2.322 19 C HN 0.580 nan 8.230 nan 0.000 0.500 20 Q N 0.973 120.779 119.800 0.010 0.000 2.296 20 Q HA 0.326 4.666 4.340 0.000 0.000 0.262 20 Q C 0.219 176.207 176.000 -0.019 0.000 0.981 20 Q CA 0.276 56.066 55.803 -0.021 0.000 0.905 20 Q CB 0.961 29.694 28.738 -0.007 0.000 1.186 20 Q HN 0.597 nan 8.270 nan 0.000 0.399 21 V N 2.994 122.883 119.914 -0.042 0.000 2.521 21 V HA 0.142 4.262 4.120 0.000 0.000 0.239 21 V C -0.013 176.068 176.094 -0.022 0.000 1.053 21 V CA 1.520 63.804 62.300 -0.026 0.000 1.073 21 V CB -0.150 31.655 31.823 -0.030 0.000 0.746 21 V HN 0.984 nan 8.190 nan 0.000 0.476 22 D N -2.451 117.929 120.400 -0.034 0.000 2.812 22 D HA 0.166 4.806 4.640 0.000 0.000 0.318 22 D C 0.743 177.024 176.300 -0.031 0.000 1.234 22 D CA -0.581 53.405 54.000 -0.024 0.000 0.989 22 D CB 0.883 41.673 40.800 -0.017 0.000 1.442 22 D HN -0.111 nan 8.370 nan 0.000 0.537 23 K N -1.040 119.347 120.400 -0.021 0.000 2.144 23 K HA -0.294 4.026 4.320 0.000 0.000 0.209 23 K C 1.331 177.913 176.600 -0.029 0.000 1.047 23 K CA 2.013 58.289 56.287 -0.019 0.000 0.927 23 K CB 0.016 32.510 32.500 -0.010 0.000 0.716 23 K HN 0.488 nan 8.250 nan 0.000 0.454 24 Q N -0.355 119.422 119.800 -0.038 0.000 2.171 24 Q HA 0.100 4.440 4.340 0.000 0.000 0.218 24 Q C -1.072 174.874 176.000 -0.090 0.000 0.822 24 Q CA -0.154 55.619 55.803 -0.050 0.000 0.987 24 Q CB 1.173 29.891 28.738 -0.032 0.000 1.144 24 Q HN 0.089 nan 8.270 nan 0.000 0.494 25 T N 0.367 114.857 114.554 -0.107 0.000 2.886 25 T HA 0.574 4.924 4.350 0.000 0.000 0.292 25 T C -0.837 173.729 174.700 -0.222 0.000 1.012 25 T CA -0.642 61.362 62.100 -0.161 0.000 0.982 25 T CB 1.871 70.692 68.868 -0.079 0.000 1.018 25 T HN 0.066 nan 8.240 nan 0.000 0.451 26 R N 1.013 121.254 120.500 -0.433 0.000 2.854 26 R HA 0.618 4.959 4.340 0.000 0.000 0.271 26 R C -0.810 175.354 176.300 -0.227 0.000 0.994 26 R CA -0.955 54.913 56.100 -0.387 0.000 0.945 26 R CB 2.252 32.213 30.300 -0.565 0.000 1.194 26 R HN 0.630 nan 8.270 nan 0.000 0.476 27 E N 2.326 122.523 120.200 -0.004 0.000 2.210 27 E HA 0.270 4.621 4.350 0.000 0.000 0.266 27 E C -1.659 174.995 176.600 0.090 0.000 0.883 27 E CA -0.818 55.637 56.400 0.092 0.000 0.761 27 E CB 1.721 31.446 29.700 0.040 0.000 1.156 27 E HN 0.252 nan 8.360 nan 0.000 0.412 28 L N 5.049 126.247 121.223 -0.043 0.000 2.313 28 L HA 0.473 4.813 4.340 0.000 0.000 0.283 28 L C -1.644 175.051 176.870 -0.292 0.000 1.013 28 L CA -0.602 54.101 54.840 -0.228 0.000 0.816 28 L CB 1.664 43.420 42.059 -0.505 0.000 1.236 28 L HN 0.356 nan 8.230 nan 0.000 0.419 29 V N 5.873 125.705 119.914 -0.136 0.000 2.448 29 V HA 0.432 4.552 4.120 0.000 0.000 0.295 29 V C -1.350 174.724 176.094 -0.033 0.000 1.025 29 V CA -0.544 61.715 62.300 -0.069 0.000 0.859 29 V CB 1.425 33.224 31.823 -0.039 0.000 0.988 29 V HN 0.695 nan 8.190 nan 0.000 0.431 30 Y N 5.828 126.048 120.300 -0.132 0.000 2.373 30 Y HA 0.764 5.314 4.550 0.000 0.000 0.336 30 Y C -0.858 175.001 175.900 -0.068 0.000 0.979 30 Y CA -0.923 57.097 58.100 -0.134 0.000 1.080 30 Y CB 1.659 40.015 38.460 -0.173 0.000 1.190 30 Y HN 0.565 nan 8.280 nan 0.000 0.446 31 I N 6.908 127.447 120.570 -0.051 0.000 2.582 31 I HA 0.470 4.640 4.170 0.000 0.000 0.292 31 I C -1.017 175.111 176.117 0.018 0.000 1.066 31 I CA -0.503 60.830 61.300 0.056 0.000 1.053 31 I CB 1.941 39.939 38.000 -0.005 0.000 1.241 31 I HN 0.777 nan 8.210 nan 0.000 0.421 32 N N 4.558 123.362 118.700 0.173 0.000 3.439 32 N HA 0.562 5.302 4.740 0.000 0.000 0.313 32 N C -1.441 174.155 175.510 0.143 0.000 1.598 32 N CA -1.027 52.109 53.050 0.143 0.000 0.830 32 N CB 1.415 40.041 38.487 0.231 0.000 1.849 32 N HN 0.468 nan 8.380 nan 0.000 0.598 33 K N -0.069 120.404 120.400 0.122 0.000 2.565 33 K HA 0.403 4.724 4.320 0.000 0.000 0.251 33 K C -1.557 175.099 176.600 0.093 0.000 0.956 33 K CA -0.651 55.693 56.287 0.094 0.000 0.809 33 K CB 1.175 33.727 32.500 0.087 0.000 1.267 33 K HN 0.518 nan 8.250 nan 0.000 0.438 34 I N 5.872 126.490 120.570 0.080 0.000 2.365 34 I HA 0.094 4.264 4.170 0.000 0.000 0.291 34 I C 1.236 177.452 176.117 0.165 0.000 1.004 34 I CA -0.517 60.847 61.300 0.107 0.000 1.311 34 I CB 1.233 39.257 38.000 0.041 0.000 1.401 34 I HN 0.794 nan 8.210 nan 0.000 0.491 35 M N 3.742 123.411 119.600 0.114 0.000 2.248 35 M HA 0.032 4.512 4.480 0.000 0.000 0.265 35 M C 0.667 177.013 176.300 0.076 0.000 1.079 35 M CA 0.639 55.988 55.300 0.081 0.000 1.150 35 M CB -1.265 31.364 32.600 0.049 0.000 1.366 35 M HN 0.441 nan 8.290 nan 0.000 0.433 36 N N 2.288 121.041 118.700 0.088 0.000 2.348 36 N HA -0.050 4.690 4.740 0.000 0.000 0.286 36 N C 1.146 176.695 175.510 0.065 0.000 1.371 36 N CA 0.145 53.239 53.050 0.072 0.000 0.966 36 N CB 0.258 38.794 38.487 0.082 0.000 1.356 36 N HN 0.408 nan 8.380 nan 0.000 0.490 37 T N 1.335 115.891 114.554 0.003 0.000 3.382 37 T HA -0.312 4.038 4.350 0.000 0.000 0.172 37 T C 0.626 175.273 174.700 -0.089 0.000 1.608 37 T CA 0.850 62.914 62.100 -0.059 0.000 1.393 37 T CB -0.365 68.472 68.868 -0.052 0.000 0.889 37 T HN 0.535 nan 8.240 nan 0.000 0.341 38 Q N 2.070 121.826 119.800 -0.075 0.000 2.477 38 Q HA 0.291 4.631 4.340 0.000 0.000 0.276 38 Q C -0.854 175.126 176.000 -0.033 0.000 1.317 38 Q CA -0.036 55.727 55.803 -0.067 0.000 0.963 38 Q CB -1.119 27.592 28.738 -0.044 0.000 1.451 38 Q HN 0.432 nan 8.270 nan 0.000 0.492 39 L N 1.425 122.628 121.223 -0.033 0.000 2.329 39 L HA 0.247 4.587 4.340 0.000 0.000 0.279 39 L C 0.939 177.819 176.870 0.017 0.000 1.014 39 L CA -0.259 54.600 54.840 0.031 0.000 0.814 39 L CB 1.911 44.044 42.059 0.123 0.000 1.257 39 L HN 0.434 nan 8.230 nan 0.000 0.424 40 T N -0.463 114.099 114.554 0.014 0.000 3.031 40 T HA 0.128 4.478 4.350 0.000 0.000 0.254 40 T C 0.538 175.234 174.700 -0.007 0.000 1.060 40 T CA 0.590 62.685 62.100 -0.008 0.000 1.135 40 T CB 0.053 68.905 68.868 -0.027 0.000 0.896 40 T HN 0.352 nan 8.240 nan 0.000 0.472 41 K N 1.336 121.735 120.400 -0.001 0.000 2.221 41 K HA 0.476 4.796 4.320 0.000 0.000 0.243 41 K C -2.931 173.775 176.600 0.177 0.000 0.968 41 K CA -2.521 53.755 56.287 -0.018 0.000 0.846 41 K CB 1.146 33.418 32.500 -0.381 0.000 1.141 41 K HN -0.109 nan 8.250 nan 0.000 0.434 42 P HA -0.033 nan 4.420 nan 0.000 0.269 42 P C -0.882 176.591 177.300 0.288 0.000 1.217 42 P CA -0.287 62.965 63.100 0.252 0.000 0.783 42 P CB 0.463 32.296 31.700 0.220 0.000 0.898 43 V N 3.591 123.599 119.914 0.158 0.000 2.439 43 V HA 0.237 4.357 4.120 0.000 0.000 0.282 43 V C 0.261 176.410 176.094 0.092 0.000 1.039 43 V CA -0.281 62.088 62.300 0.115 0.000 0.913 43 V CB 0.720 32.554 31.823 0.019 0.000 0.983 43 V HN 0.319 nan 8.190 nan 0.000 0.460 44 L N 5.986 127.281 121.223 0.120 0.000 2.301 44 L HA 0.559 4.899 4.340 0.000 0.000 0.278 44 L C -0.241 176.708 176.870 0.132 0.000 1.022 44 L CA -0.060 54.831 54.840 0.086 0.000 0.854 44 L CB 1.170 43.267 42.059 0.063 0.000 1.226 44 L HN 0.630 nan 8.230 nan 0.000 0.429 45 M N 4.981 124.644 119.600 0.104 0.000 2.180 45 M HA 0.560 5.040 4.480 0.000 0.000 0.350 45 M C -1.057 175.221 176.300 -0.037 0.000 1.125 45 M CA -0.001 55.339 55.300 0.066 0.000 1.031 45 M CB 1.168 33.784 32.600 0.026 0.000 1.623 45 M HN 0.573 nan 8.290 nan 0.000 0.451 46 M N 5.349 124.953 119.600 0.008 0.000 2.690 46 M HA 0.743 5.223 4.480 0.000 0.000 0.302 46 M C -1.386 174.923 176.300 0.015 0.000 1.234 46 M CA -0.745 54.492 55.300 -0.105 0.000 0.853 46 M CB 2.473 35.062 32.600 -0.018 0.000 1.748 46 M HN 0.730 nan 8.290 nan 0.000 0.469 47 F N -1.413 118.492 119.950 -0.075 0.000 2.725 47 F HA 0.490 5.017 4.527 0.000 0.000 0.311 47 F C -1.521 174.240 175.800 -0.065 0.000 1.121 47 F CA -1.356 56.598 58.000 -0.075 0.000 0.978 47 F CB 0.533 39.467 39.000 -0.110 0.000 1.274 47 F HN 0.420 nan 8.300 nan 0.000 0.440 48 N N 2.835 121.646 118.700 0.185 0.000 2.518 48 N HA 0.589 5.329 4.740 0.000 0.000 0.266 48 N C -0.454 175.114 175.510 0.096 0.000 1.196 48 N CA 0.017 53.109 53.050 0.071 0.000 0.947 48 N CB 1.428 39.885 38.487 -0.049 0.000 1.098 48 N HN 0.812 nan 8.380 nan 0.000 0.450 49 I N -2.555 118.036 120.570 0.034 0.000 3.002 49 I HA 0.396 4.566 4.170 0.000 0.000 0.310 49 I C 0.991 177.119 176.117 0.018 0.000 1.087 49 I CA -0.939 60.339 61.300 -0.037 0.000 1.017 49 I CB 1.995 39.911 38.000 -0.139 0.000 1.226 49 I HN 0.338 nan 8.210 nan 0.000 0.443 50 S N 0.895 116.654 115.700 0.099 0.000 2.593 50 S HA 0.477 4.947 4.470 0.000 0.000 0.217 50 S C 0.573 175.377 174.600 0.340 0.000 0.966 50 S CA 0.187 58.537 58.200 0.250 0.000 0.914 50 S CB -0.493 62.858 63.200 0.253 0.000 0.776 50 S HN 1.161 nan 8.310 nan 0.000 0.523 51 G N 0.685 109.668 108.800 0.305 0.000 2.645 51 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 51 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 51 G C -3.674 171.095 174.900 -0.219 0.000 1.415 51 G CA -1.555 43.603 45.100 0.097 0.000 0.785 51 G HN 0.077 nan 8.290 nan 0.000 0.483 52 P HA 0.419 nan 4.420 nan 0.000 0.281 52 P C -0.017 177.171 177.300 -0.187 0.000 1.249 52 P CA -0.561 62.145 63.100 -0.658 0.000 0.810 52 P CB 1.077 32.319 31.700 -0.763 0.000 1.008 53 I N 2.170 122.632 120.570 -0.180 0.000 2.648 53 I HA 0.065 4.235 4.170 0.000 0.000 0.284 53 I C 1.819 177.903 176.117 -0.055 0.000 1.153 53 I CA 0.256 61.474 61.300 -0.137 0.000 1.426 53 I CB 0.719 38.479 38.000 -0.400 0.000 1.381 53 I HN 0.458 nan 8.210 nan 0.000 0.571 54 R N 4.629 125.149 120.500 0.034 0.000 2.087 54 R HA 0.089 4.429 4.340 0.000 0.000 0.213 54 R C -0.050 176.272 176.300 0.037 0.000 1.137 54 R CA 0.898 57.016 56.100 0.030 0.000 1.022 54 R CB 0.275 30.604 30.300 0.049 0.000 0.920 54 R HN 0.760 nan 8.270 nan 0.000 0.451 55 S N -0.675 115.074 115.700 0.083 0.000 2.543 55 S HA 0.459 4.929 4.470 0.000 0.000 0.271 55 S C -0.997 173.693 174.600 0.149 0.000 1.148 55 S CA -1.071 57.180 58.200 0.084 0.000 0.914 55 S CB 1.891 65.133 63.200 0.071 0.000 1.096 55 S HN -0.050 nan 8.310 nan 0.000 0.471 56 V N 3.444 123.431 119.914 0.122 0.000 2.488 56 V HA 0.584 4.704 4.120 0.000 0.000 0.277 56 V C 1.003 177.188 176.094 0.152 0.000 1.046 56 V CA 0.308 62.716 62.300 0.181 0.000 0.986 56 V CB 0.587 32.482 31.823 0.120 0.000 0.989 56 V HN 1.162 nan 8.190 nan 0.000 0.475 57 T N 3.708 118.369 114.554 0.178 0.000 2.762 57 T HA 0.770 5.120 4.350 0.000 0.000 0.272 57 T C -0.485 174.287 174.700 0.120 0.000 0.982 57 T CA -1.117 61.057 62.100 0.122 0.000 1.013 57 T CB 2.105 71.042 68.868 0.115 0.000 1.309 57 T HN 0.410 nan 8.240 nan 0.000 0.572 58 R N 0.374 120.927 120.500 0.090 0.000 2.795 58 R HA 0.684 5.024 4.340 0.000 0.000 0.275 58 R C -0.858 175.501 176.300 0.098 0.000 0.981 58 R CA -0.895 55.265 56.100 0.100 0.000 0.917 58 R CB 1.966 32.284 30.300 0.030 0.000 1.202 58 R HN 0.632 nan 8.270 nan 0.000 0.469 59 K N 0.881 121.357 120.400 0.126 0.000 2.444 59 K HA 0.293 4.613 4.320 0.000 0.000 0.252 59 K C -0.257 176.391 176.600 0.081 0.000 0.993 59 K CA -1.106 55.231 56.287 0.082 0.000 0.847 59 K CB 1.603 34.142 32.500 0.065 0.000 1.340 59 K HN 0.689 nan 8.250 nan 0.000 0.446 60 N N 0.128 118.857 118.700 0.048 0.000 2.374 60 N HA -0.075 4.665 4.740 0.000 0.000 0.241 60 N C 0.232 175.769 175.510 0.045 0.000 1.262 60 N CA 0.203 53.277 53.050 0.041 0.000 0.880 60 N CB 0.233 38.731 38.487 0.019 0.000 1.105 60 N HN 0.316 nan 8.380 nan 0.000 0.438 61 N N 0.089 118.816 118.700 0.045 0.000 2.626 61 N HA -0.113 4.627 4.740 0.000 0.000 0.193 61 N C -0.217 175.306 175.510 0.022 0.000 1.213 61 N CA 0.444 53.520 53.050 0.044 0.000 0.914 61 N CB -0.700 37.815 38.487 0.047 0.000 0.994 61 N HN 0.773 nan 8.380 nan 0.000 0.447 62 N N -0.032 118.674 118.700 0.010 0.000 2.451 62 N HA -0.002 4.738 4.740 0.000 0.000 0.271 62 N C 0.790 176.292 175.510 -0.014 0.000 1.410 62 N CA -0.345 52.703 53.050 -0.003 0.000 0.884 62 N CB -0.201 38.281 38.487 -0.009 0.000 1.332 62 N HN -0.054 nan 8.380 nan 0.000 0.498 63 L N 1.353 122.569 121.223 -0.011 0.000 2.109 63 L HA 0.148 4.488 4.340 0.000 0.000 0.207 63 L C 2.463 179.311 176.870 -0.037 0.000 1.086 63 L CA 1.375 56.198 54.840 -0.029 0.000 0.760 63 L CB -0.720 41.326 42.059 -0.021 0.000 0.910 63 L HN 0.220 nan 8.230 nan 0.000 0.437 64 R N 0.031 120.516 120.500 -0.025 0.000 2.103 64 R HA -0.202 4.138 4.340 0.000 0.000 0.242 64 R C 1.573 177.854 176.300 -0.032 0.000 1.142 64 R CA 2.174 58.258 56.100 -0.028 0.000 0.960 64 R CB -0.540 29.752 30.300 -0.013 0.000 0.858 64 R HN 0.436 nan 8.270 nan 0.000 0.439 65 D N -0.171 120.213 120.400 -0.027 0.000 2.194 65 D HA -0.066 4.574 4.640 0.000 0.000 0.204 65 D C 2.155 178.432 176.300 -0.038 0.000 0.964 65 D CA 0.789 54.772 54.000 -0.029 0.000 0.846 65 D CB -0.141 40.646 40.800 -0.022 0.000 0.962 65 D HN 0.306 nan 8.370 nan 0.000 0.490 66 R N 0.287 120.759 120.500 -0.046 0.000 2.075 66 R HA -0.003 4.337 4.340 0.000 0.000 0.232 66 R C 2.479 178.735 176.300 -0.074 0.000 1.126 66 R CA 0.685 56.747 56.100 -0.062 0.000 0.963 66 R CB -0.168 30.087 30.300 -0.076 0.000 0.858 66 R HN 0.206 nan 8.270 nan 0.000 0.435 67 I N 0.829 121.353 120.570 -0.076 0.000 2.110 67 I HA -0.286 3.885 4.170 0.000 0.000 0.236 67 I C 2.588 178.699 176.117 -0.010 0.000 1.068 67 I CA 1.288 62.552 61.300 -0.061 0.000 1.333 67 I CB -0.314 37.653 38.000 -0.055 0.000 1.054 67 I HN 0.096 nan 8.210 nan 0.000 0.402 68 K N 0.600 120.982 120.400 -0.030 0.000 2.059 68 K HA -0.282 4.038 4.320 0.000 0.000 0.212 68 K C 2.360 178.945 176.600 -0.024 0.000 1.050 68 K CA 2.193 58.457 56.287 -0.038 0.000 0.927 68 K CB -0.213 32.252 32.500 -0.057 0.000 0.714 68 K HN 0.218 nan 8.250 nan 0.000 0.447 69 S N 0.244 115.929 115.700 -0.026 0.000 2.368 69 S HA -0.112 4.358 4.470 0.000 0.000 0.225 69 S C 1.773 176.368 174.600 -0.007 0.000 1.030 69 S CA 1.145 59.330 58.200 -0.025 0.000 0.999 69 S CB -0.131 63.049 63.200 -0.033 0.000 0.844 69 S HN 0.246 nan 8.310 nan 0.000 0.459 70 K N 0.805 121.217 120.400 0.020 0.000 2.097 70 K HA 0.029 4.349 4.320 0.000 0.000 0.206 70 K C 2.157 178.827 176.600 0.118 0.000 1.049 70 K CA 1.054 57.386 56.287 0.076 0.000 0.933 70 K CB -0.877 31.704 32.500 0.135 0.000 0.717 70 K HN 0.376 nan 8.250 nan 0.000 0.442 71 V N 2.020 122.033 119.914 0.165 0.000 2.323 71 V HA -0.202 3.918 4.120 0.000 0.000 0.244 71 V C 1.750 177.934 176.094 0.151 0.000 1.041 71 V CA 1.778 64.208 62.300 0.217 0.000 1.025 71 V CB -0.407 31.518 31.823 0.170 0.000 0.656 71 V HN 0.204 nan 8.190 nan 0.000 0.451 72 D N -0.113 120.317 120.400 0.050 0.000 2.158 72 D HA -0.226 4.414 4.640 0.000 0.000 0.197 72 D C 2.118 178.414 176.300 -0.006 0.000 0.995 72 D CA 1.580 55.594 54.000 0.023 0.000 0.846 72 D CB -0.208 40.573 40.800 -0.032 0.000 0.941 72 D HN 0.608 nan 8.370 nan 0.000 0.456 73 E N 0.207 120.376 120.200 -0.052 0.000 2.085 73 E HA -0.221 4.129 4.350 0.000 0.000 0.194 73 E C 1.876 178.364 176.600 -0.187 0.000 0.994 73 E CA 0.989 57.323 56.400 -0.110 0.000 0.801 73 E CB 0.219 29.850 29.700 -0.115 0.000 0.743 73 E HN 0.151 nan 8.360 nan 0.000 0.453 74 Q N -0.487 119.154 119.800 -0.264 0.000 2.079 74 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 74 Q C 2.062 177.776 176.000 -0.476 0.000 0.974 74 Q CA 1.177 56.699 55.803 -0.469 0.000 0.840 74 Q CB -0.327 27.926 28.738 -0.808 0.000 0.898 74 Q HN 0.371 nan 8.270 nan 0.000 0.430 75 F N 1.355 121.156 119.950 -0.249 0.000 2.367 75 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 75 F C 1.775 177.442 175.800 -0.221 0.000 1.094 75 F CA 0.666 58.521 58.000 -0.241 0.000 1.409 75 F CB -0.054 38.836 39.000 -0.183 0.000 1.064 75 F HN 0.033 nan 8.300 nan 0.000 0.528 76 D N -0.050 120.319 120.400 -0.051 0.000 2.219 76 D HA -0.153 4.487 4.640 0.000 0.000 0.205 76 D C 2.087 178.293 176.300 -0.157 0.000 0.970 76 D CA 0.893 54.840 54.000 -0.088 0.000 0.851 76 D CB -0.395 40.355 40.800 -0.083 0.000 0.943 76 D HN 0.374 nan 8.370 nan 0.000 0.488 77 Q N -0.069 119.611 119.800 -0.201 0.000 2.181 77 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 77 Q C 2.253 178.106 176.000 -0.246 0.000 0.980 77 Q CA 0.702 56.373 55.803 -0.221 0.000 0.862 77 Q CB -0.053 28.536 28.738 -0.249 0.000 0.905 77 Q HN 0.364 nan 8.270 nan 0.000 0.429 78 L N 0.445 121.482 121.223 -0.311 0.000 2.291 78 L HA -0.042 4.298 4.340 0.000 0.000 0.214 78 L C 0.637 177.361 176.870 -0.243 0.000 1.120 78 L CA 0.429 55.051 54.840 -0.364 0.000 0.799 78 L CB -0.149 41.515 42.059 -0.660 0.000 0.925 78 L HN 0.155 nan 8.230 nan 0.000 0.446 79 E N 0.703 120.788 120.200 -0.192 0.000 2.283 79 E HA 0.355 4.705 4.350 0.000 0.000 0.271 79 E C -0.301 176.169 176.600 -0.217 0.000 1.031 79 E CA -0.543 55.763 56.400 -0.157 0.000 0.868 79 E CB 1.032 30.665 29.700 -0.112 0.000 1.094 79 E HN 0.110 nan 8.360 nan 0.000 0.401 80 R N 2.006 122.362 120.500 -0.240 0.000 2.352 80 R HA 0.177 4.517 4.340 0.000 0.000 0.304 80 R C -1.141 174.807 176.300 -0.586 0.000 1.104 80 R CA -0.485 55.341 56.100 -0.455 0.000 0.991 80 R CB 0.766 30.886 30.300 -0.300 0.000 1.140 80 R HN 0.406 nan 8.270 nan 0.000 0.540 81 D N 1.951 121.962 120.400 -0.649 0.000 2.349 81 D HA 0.092 4.732 4.640 0.000 0.000 0.232 81 D C -0.290 175.475 176.300 -0.891 0.000 1.071 81 D CA -0.496 53.206 54.000 -0.497 0.000 0.832 81 D CB 0.853 41.542 40.800 -0.184 0.000 1.086 81 D HN 0.421 nan 8.370 nan 0.000 0.504 82 Y N 1.305 120.918 120.300 -1.145 0.000 2.532 82 Y HA 0.175 4.725 4.550 0.000 0.000 0.283 82 Y C 1.120 176.717 175.900 -0.506 0.000 1.181 82 Y CA -0.332 57.123 58.100 -1.076 0.000 1.256 82 Y CB 0.227 37.629 38.460 -1.764 0.000 1.112 82 Y HN 0.162 nan 8.280 nan 0.000 0.521 83 S N 0.940 116.621 115.700 -0.032 0.000 2.572 83 S HA -0.002 4.468 4.470 0.000 0.000 0.279 83 S C -0.023 174.617 174.600 0.066 0.000 1.341 83 S CA -0.497 57.818 58.200 0.192 0.000 1.043 83 S CB 0.378 63.704 63.200 0.210 0.000 0.887 83 S HN 0.243 nan 8.310 nan 0.000 0.516 84 D N 2.344 122.807 120.400 0.105 0.000 2.256 84 D HA 0.151 4.791 4.640 0.000 0.000 0.250 84 D C 0.039 176.376 176.300 0.061 0.000 1.093 84 D CA -0.267 53.779 54.000 0.077 0.000 0.882 84 D CB 0.683 41.542 40.800 0.099 0.000 1.185 84 D HN 0.392 nan 8.370 nan 0.000 0.437 85 Q N 0.992 120.811 119.800 0.032 0.000 2.227 85 Q HA 0.289 4.629 4.340 0.000 0.000 0.245 85 Q C 0.091 176.106 176.000 0.026 0.000 0.926 85 Q CA -0.564 55.245 55.803 0.010 0.000 0.895 85 Q CB 1.768 30.491 28.738 -0.025 0.000 1.230 85 Q HN 0.305 nan 8.270 nan 0.000 0.450 86 M N 2.210 121.818 119.600 0.014 0.000 2.120 86 M HA 0.002 4.482 4.480 0.000 0.000 0.354 86 M C 0.501 176.828 176.300 0.045 0.000 1.287 86 M CA -0.171 55.174 55.300 0.076 0.000 1.103 86 M CB 0.467 33.217 32.600 0.249 0.000 1.623 86 M HN 0.557 nan 8.290 nan 0.000 0.471 87 D N 2.310 122.747 120.400 0.061 0.000 2.420 87 D HA -0.000 4.640 4.640 0.000 0.000 0.233 87 D C 0.570 176.902 176.300 0.054 0.000 1.017 87 D CA 0.469 54.495 54.000 0.044 0.000 0.951 87 D CB 0.259 41.085 40.800 0.044 0.000 0.877 87 D HN 0.717 nan 8.370 nan 0.000 0.528 88 G N -1.673 107.182 108.800 0.091 0.000 2.568 88 G HA2 0.575 4.535 3.960 0.000 0.000 0.313 88 G HA3 0.575 4.535 3.960 0.000 0.000 0.313 88 G C -1.046 173.914 174.900 0.100 0.000 1.227 88 G CA -0.572 44.602 45.100 0.123 0.000 0.979 88 G HN 0.090 nan 8.290 nan 0.000 0.486 89 F N 0.784 120.803 119.950 0.115 0.000 2.361 89 F HA 0.620 5.147 4.527 0.000 0.000 0.364 89 F C 0.379 176.300 175.800 0.201 0.000 1.120 89 F CA -1.086 56.959 58.000 0.075 0.000 1.102 89 F CB -0.655 38.370 39.000 0.042 0.000 1.183 89 F HN 0.710 nan 8.300 nan 0.000 0.476 90 H N 0.899 119.982 119.070 0.021 0.000 2.509 90 H HA 0.145 4.701 4.556 0.000 0.000 0.360 90 H C -0.274 175.073 175.328 0.032 0.000 1.398 90 H CA -0.492 55.573 56.048 0.029 0.000 1.429 90 H CB 1.001 30.783 29.762 0.034 0.000 1.611 90 H HN 0.761 nan 8.280 nan 0.000 0.606 91 D N 0.869 121.377 120.400 0.182 0.000 2.472 91 D HA -0.079 4.561 4.640 0.000 0.000 0.248 91 D C -0.311 176.055 176.300 0.111 0.000 1.174 91 D CA 0.346 54.422 54.000 0.126 0.000 0.883 91 D CB 0.389 41.271 40.800 0.136 0.000 1.149 91 D HN 0.576 nan 8.370 nan 0.000 0.488 92 S N 3.928 119.667 115.700 0.065 0.000 2.665 92 S HA 0.279 4.749 4.470 0.000 0.000 0.235 92 S C 0.224 174.817 174.600 -0.012 0.000 1.084 92 S CA -0.903 57.318 58.200 0.036 0.000 1.151 92 S CB -0.363 62.851 63.200 0.024 0.000 1.151 92 S HN 0.542 nan 8.310 nan 0.000 0.461 93 I N -0.452 120.092 120.570 -0.044 0.000 2.693 93 I HA 0.649 4.819 4.170 0.000 0.000 0.303 93 I C -0.969 174.973 176.117 -0.292 0.000 1.025 93 I CA -0.959 60.224 61.300 -0.195 0.000 1.086 93 I CB 2.009 39.828 38.000 -0.303 0.000 1.268 93 I HN 0.129 nan 8.210 nan 0.000 0.440 94 K N 4.510 124.716 120.400 -0.323 0.000 2.235 94 K HA 0.302 4.622 4.320 0.000 0.000 0.266 94 K C -0.821 175.525 176.600 -0.423 0.000 0.980 94 K CA -0.482 55.677 56.287 -0.214 0.000 0.849 94 K CB 1.146 33.605 32.500 -0.069 0.000 1.098 94 K HN 0.708 nan 8.250 nan 0.000 0.445 95 Y N 2.924 123.224 120.300 0.001 0.000 2.490 95 Y HA 0.154 4.704 4.550 0.000 0.000 0.285 95 Y C -0.228 175.362 175.900 -0.516 0.000 1.117 95 Y CA 0.223 58.195 58.100 -0.213 0.000 1.262 95 Y CB 0.436 38.800 38.460 -0.160 0.000 1.043 95 Y HN 0.353 nan 8.280 nan 0.000 0.553 96 F N -0.304 119.714 119.950 0.114 0.000 2.581 96 F HA 0.395 4.922 4.527 -0.000 0.000 0.311 96 F C -0.230 175.605 175.800 0.059 0.000 1.113 96 F CA -1.902 56.149 58.000 0.086 0.000 0.935 96 F CB 1.402 40.462 39.000 0.100 0.000 1.232 96 F HN -0.438 nan 8.300 nan 0.000 0.445 97 K N 1.826 122.355 120.400 0.215 0.000 2.319 97 K HA 0.142 4.462 4.320 0.000 0.000 0.265 97 K C -0.599 176.096 176.600 0.157 0.000 1.000 97 K CA -0.584 55.790 56.287 0.146 0.000 0.943 97 K CB 0.408 32.978 32.500 0.118 0.000 0.950 97 K HN 0.485 nan 8.250 nan 0.000 0.485 98 D N 2.727 123.192 120.400 0.109 0.000 2.449 98 D HA -0.029 4.611 4.640 0.000 0.000 0.236 98 D C 0.287 176.623 176.300 0.059 0.000 1.149 98 D CA 0.607 54.640 54.000 0.054 0.000 0.878 98 D CB 0.660 41.445 40.800 -0.026 0.000 1.198 98 D HN 0.324 nan 8.370 nan 0.000 0.446 99 E N 0.854 121.062 120.200 0.013 0.000 2.239 99 E HA 0.365 4.715 4.350 0.000 0.000 0.261 99 E C -0.539 176.007 176.600 -0.091 0.000 1.016 99 E CA -0.616 55.822 56.400 0.063 0.000 0.882 99 E CB 1.055 30.787 29.700 0.055 0.000 1.190 99 E HN 0.374 nan 8.360 nan 0.000 0.415 100 H N -0.503 118.602 119.070 0.057 0.000 2.538 100 H HA 0.276 4.832 4.556 0.000 0.000 0.353 100 H C -0.903 174.479 175.328 0.090 0.000 1.109 100 H CA -0.518 55.595 56.048 0.107 0.000 1.192 100 H CB 0.679 30.513 29.762 0.120 0.000 1.555 100 H HN 0.322 nan 8.280 nan 0.000 0.518 101 Y N 0.534 120.910 120.300 0.126 0.000 2.457 101 Y HA 0.111 4.661 4.550 -0.000 0.000 0.341 101 Y C 1.040 177.005 175.900 0.108 0.000 1.240 101 Y CA 0.369 58.514 58.100 0.075 0.000 1.437 101 Y CB 0.856 39.342 38.460 0.044 0.000 1.328 101 Y HN 0.465 nan 8.280 nan 0.000 0.588 102 S N 1.980 117.815 115.700 0.225 0.000 2.422 102 S HA 0.574 5.044 4.470 0.000 0.000 0.298 102 S C -1.078 173.600 174.600 0.130 0.000 1.118 102 S CA -0.675 57.618 58.200 0.156 0.000 1.083 102 S CB -0.186 63.086 63.200 0.119 0.000 0.971 102 S HN 0.410 nan 8.310 nan 0.000 0.478 103 V N 5.148 125.123 119.914 0.101 0.000 2.483 103 V HA 0.770 4.890 4.120 0.000 0.000 0.295 103 V C 0.242 176.307 176.094 -0.048 0.000 1.035 103 V CA -0.507 61.805 62.300 0.021 0.000 0.896 103 V CB 1.568 33.423 31.823 0.053 0.000 0.986 103 V HN 1.027 nan 8.190 nan 0.000 0.447 104 S N 2.834 118.469 115.700 -0.109 0.000 2.697 104 S HA 0.724 5.194 4.470 0.000 0.000 0.289 104 S C -0.950 173.538 174.600 -0.186 0.000 1.149 104 S CA -0.766 57.368 58.200 -0.109 0.000 0.850 104 S CB 1.922 65.101 63.200 -0.034 0.000 1.151 104 S HN 0.895 nan 8.310 nan 0.000 0.491 105 C N 0.867 120.086 119.300 -0.134 0.000 2.563 105 C HA 0.874 5.334 4.460 0.000 0.000 0.314 105 C C -1.276 173.705 174.990 -0.015 0.000 1.199 105 C CA 0.097 59.046 59.018 -0.115 0.000 1.564 105 C CB 1.257 28.927 27.740 -0.117 0.000 2.173 105 C HN 0.987 nan 8.230 nan 0.000 0.485 106 Q N 2.970 122.775 119.800 0.008 0.000 2.389 106 Q HA 0.478 4.818 4.340 0.000 0.000 0.277 106 Q C -0.686 175.295 176.000 -0.031 0.000 1.082 106 Q CA -0.190 55.617 55.803 0.007 0.000 0.810 106 Q CB 1.777 30.506 28.738 -0.016 0.000 1.374 106 Q HN 0.929 nan 8.270 nan 0.000 0.422 107 N N 0.141 118.759 118.700 -0.137 0.000 2.493 107 N HA 0.378 5.118 4.740 0.000 0.000 0.275 107 N C 1.018 176.383 175.510 -0.241 0.000 1.186 107 N CA 0.033 52.820 53.050 -0.439 0.000 0.978 107 N CB 0.706 38.817 38.487 -0.626 0.000 1.184 107 N HN 0.612 nan 8.380 nan 0.000 0.487 108 G N 0.343 108.992 108.800 -0.251 0.000 2.529 108 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 108 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 108 G C 1.245 176.100 174.900 -0.075 0.000 1.177 108 G CA 1.293 46.328 45.100 -0.108 0.000 0.773 108 G HN 0.593 nan 8.290 nan 0.000 0.573 109 S N 0.213 115.852 115.700 -0.102 0.000 2.377 109 S HA -0.219 4.251 4.470 0.000 0.000 0.224 109 S C 2.491 177.075 174.600 -0.027 0.000 1.042 109 S CA 1.756 59.921 58.200 -0.059 0.000 1.086 109 S CB -0.762 62.394 63.200 -0.073 0.000 0.995 109 S HN 0.231 nan 8.310 nan 0.000 0.428 110 V N 2.180 122.071 119.914 -0.038 0.000 2.255 110 V HA -0.189 3.931 4.120 0.000 0.000 0.247 110 V C 2.301 178.411 176.094 0.027 0.000 1.051 110 V CA 1.870 64.163 62.300 -0.012 0.000 1.018 110 V CB -0.964 30.847 31.823 -0.021 0.000 0.641 110 V HN 0.329 nan 8.190 nan 0.000 0.445 111 L N 0.507 121.749 121.223 0.032 0.000 1.997 111 L HA -0.267 4.073 4.340 0.000 0.000 0.216 111 L C 2.513 179.497 176.870 0.190 0.000 1.074 111 L CA 2.495 57.391 54.840 0.093 0.000 0.763 111 L CB -0.772 41.328 42.059 0.069 0.000 0.890 111 L HN 0.297 nan 8.230 nan 0.000 0.434 112 K N -1.274 119.207 120.400 0.135 0.000 2.211 112 K HA -0.174 4.146 4.320 0.000 0.000 0.204 112 K C 1.972 178.723 176.600 0.251 0.000 1.047 112 K CA 1.634 58.026 56.287 0.176 0.000 0.935 112 K CB -0.057 32.489 32.500 0.076 0.000 0.728 112 K HN 0.683 nan 8.250 nan 0.000 0.452 113 S N -0.474 115.310 115.700 0.139 0.000 2.506 113 S HA 0.078 4.548 4.470 0.000 0.000 0.230 113 S C 1.103 175.688 174.600 -0.027 0.000 1.066 113 S CA -0.075 58.160 58.200 0.059 0.000 0.940 113 S CB 0.144 63.351 63.200 0.012 0.000 0.818 113 S HN 0.145 nan 8.310 nan 0.000 0.518 114 K N 1.525 121.922 120.400 -0.004 0.000 2.684 114 K HA 0.263 4.583 4.320 0.000 0.000 0.215 114 K C 0.539 177.100 176.600 -0.064 0.000 1.073 114 K CA -0.201 56.042 56.287 -0.073 0.000 1.197 114 K CB -0.192 32.283 32.500 -0.041 0.000 0.955 114 K HN 0.634 nan 8.250 nan 0.000 0.473 115 F N -0.906 119.006 119.950 -0.063 0.000 2.234 115 F HA 0.105 4.632 4.527 0.000 0.000 0.296 115 F C 2.015 177.693 175.800 -0.203 0.000 1.089 115 F CA 0.402 58.314 58.000 -0.146 0.000 1.343 115 F CB -0.500 38.456 39.000 -0.074 0.000 1.040 115 F HN -0.054 nan 8.300 nan 0.000 0.498 116 A N 1.500 123.853 122.820 -0.777 0.000 1.902 116 A HA -0.195 4.125 4.320 0.000 0.000 0.217 116 A C 2.423 179.869 177.584 -0.231 0.000 1.181 116 A CA 1.943 53.696 52.037 -0.474 0.000 0.623 116 A CB -0.906 17.756 19.000 -0.563 0.000 0.818 116 A HN 0.516 nan 8.150 nan 0.000 0.443 117 K N -0.056 120.213 120.400 -0.218 0.000 2.002 117 K HA -0.134 4.186 4.320 0.000 0.000 0.209 117 K C 1.890 178.437 176.600 -0.088 0.000 1.048 117 K CA 1.823 58.033 56.287 -0.128 0.000 0.930 117 K CB -0.384 32.048 32.500 -0.112 0.000 0.714 117 K HN 0.498 nan 8.250 nan 0.000 0.438 118 I N 1.485 122.010 120.570 -0.075 0.000 2.163 118 I HA -0.321 3.849 4.170 0.000 0.000 0.243 118 I C 2.431 178.567 176.117 0.032 0.000 1.085 118 I CA 1.183 62.470 61.300 -0.021 0.000 1.347 118 I CB -0.379 37.614 38.000 -0.011 0.000 1.044 118 I HN 0.235 nan 8.210 nan 0.000 0.408 119 L N 0.620 121.814 121.223 -0.048 0.000 2.012 119 L HA -0.231 4.109 4.340 0.000 0.000 0.210 119 L C 2.609 179.563 176.870 0.139 0.000 1.073 119 L CA 1.691 56.537 54.840 0.011 0.000 0.748 119 L CB -0.588 41.398 42.059 -0.122 0.000 0.891 119 L HN 0.224 nan 8.230 nan 0.000 0.431 120 K N -0.060 120.365 120.400 0.041 0.000 2.147 120 K HA -0.136 4.184 4.320 0.000 0.000 0.205 120 K C 2.173 178.770 176.600 -0.006 0.000 1.049 120 K CA 1.575 57.881 56.287 0.032 0.000 0.936 120 K CB -0.201 32.291 32.500 -0.014 0.000 0.722 120 K HN 0.358 nan 8.250 nan 0.000 0.446 121 S N 0.343 116.005 115.700 -0.064 0.000 2.507 121 S HA -0.123 4.347 4.470 0.000 0.000 0.235 121 S C 1.054 175.464 174.600 -0.316 0.000 0.988 121 S CA 0.716 58.802 58.200 -0.190 0.000 0.944 121 S CB -0.195 62.847 63.200 -0.264 0.000 0.762 121 S HN 0.296 nan 8.310 nan 0.000 0.526 122 H N 0.556 119.676 119.070 0.084 0.000 2.475 122 H HA 0.284 4.840 4.556 0.000 0.000 0.276 122 H C -0.442 174.953 175.328 0.111 0.000 1.126 122 H CA 0.137 56.266 56.048 0.134 0.000 1.023 122 H CB 0.085 29.979 29.762 0.218 0.000 1.669 122 H HN 0.338 nan 8.280 nan 0.000 0.573 123 D N -0.448 120.003 120.400 0.085 0.000 3.090 123 D HA -0.217 4.423 4.640 0.000 0.000 0.215 123 D C -0.889 175.344 176.300 -0.112 0.000 1.140 123 D CA 0.756 54.731 54.000 -0.041 0.000 0.937 123 D CB -1.859 38.867 40.800 -0.124 0.000 1.108 123 D HN 0.407 nan 8.370 nan 0.000 0.420 124 Y N -0.232 120.135 120.300 0.112 0.000 2.434 124 Y HA 0.429 4.979 4.550 -0.000 0.000 0.341 124 Y C 1.646 177.589 175.900 0.071 0.000 0.965 124 Y CA 0.301 58.481 58.100 0.133 0.000 1.205 124 Y CB 1.382 39.971 38.460 0.215 0.000 1.121 124 Y HN 0.042 nan 8.280 nan 0.000 0.507 125 T N -3.145 111.500 114.554 0.152 0.000 2.958 125 T HA 0.046 4.396 4.350 0.000 0.000 0.256 125 T C 0.160 174.917 174.700 0.095 0.000 0.983 125 T CA -0.329 61.826 62.100 0.091 0.000 0.924 125 T CB -0.055 68.838 68.868 0.041 0.000 1.136 125 T HN 0.548 nan 8.240 nan 0.000 0.506 126 D N 1.581 122.057 120.400 0.127 0.000 2.362 126 D HA 0.126 4.766 4.640 0.000 0.000 0.242 126 D C 1.012 177.391 176.300 0.133 0.000 1.132 126 D CA -0.543 53.527 54.000 0.116 0.000 0.907 126 D CB 2.091 42.964 40.800 0.121 0.000 1.195 126 D HN 0.106 nan 8.370 nan 0.000 0.429 127 K N 1.402 121.865 120.400 0.104 0.000 2.001 127 K HA -0.281 4.039 4.320 0.000 0.000 0.214 127 K C 2.003 178.686 176.600 0.139 0.000 1.050 127 K CA 1.684 58.034 56.287 0.105 0.000 0.934 127 K CB -0.091 32.456 32.500 0.079 0.000 0.718 127 K HN 0.444 nan 8.250 nan 0.000 0.443 128 K N 0.263 120.748 120.400 0.142 0.000 2.015 128 K HA -0.197 4.123 4.320 0.000 0.000 0.216 128 K C 2.151 178.896 176.600 0.241 0.000 1.052 128 K CA 2.264 58.652 56.287 0.168 0.000 0.937 128 K CB -0.220 32.369 32.500 0.148 0.000 0.719 128 K HN 0.116 nan 8.250 nan 0.000 0.446 129 S N 0.866 116.746 115.700 0.300 0.000 2.359 129 S HA -0.180 4.290 4.470 0.000 0.000 0.222 129 S C 1.941 176.762 174.600 0.369 0.000 1.038 129 S CA 1.776 60.256 58.200 0.467 0.000 1.051 129 S CB -0.348 63.203 63.200 0.584 0.000 0.944 129 S HN 0.301 nan 8.310 nan 0.000 0.433 130 I N 1.576 122.292 120.570 0.244 0.000 2.226 130 I HA -0.195 3.975 4.170 0.000 0.000 0.245 130 I C 2.463 178.735 176.117 0.258 0.000 1.100 130 I CA 1.292 62.715 61.300 0.205 0.000 1.374 130 I CB -0.562 37.539 38.000 0.169 0.000 1.057 130 I HN 0.397 nan 8.210 nan 0.000 0.413 131 E N 1.130 121.456 120.200 0.210 0.000 2.106 131 E HA -0.175 4.175 4.350 0.000 0.000 0.192 131 E C 2.353 179.027 176.600 0.122 0.000 0.984 131 E CA 1.261 57.756 56.400 0.157 0.000 0.806 131 E CB -0.139 29.631 29.700 0.116 0.000 0.750 131 E HN 0.517 nan 8.360 nan 0.000 0.458 132 A N 1.183 124.136 122.820 0.223 0.000 1.898 132 A HA -0.207 4.113 4.320 0.000 0.000 0.216 132 A C 2.059 179.816 177.584 0.288 0.000 1.181 132 A CA 1.271 53.497 52.037 0.315 0.000 0.620 132 A CB -0.804 18.481 19.000 0.475 0.000 0.819 132 A HN 0.368 nan 8.150 nan 0.000 0.442 133 Y N 0.658 121.026 120.300 0.113 0.000 2.128 133 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 133 Y C 2.333 178.099 175.900 -0.222 0.000 1.154 133 Y CA 2.398 60.407 58.100 -0.153 0.000 1.149 133 Y CB -0.252 37.844 38.460 -0.607 0.000 0.976 133 Y HN 0.516 nan 8.280 nan 0.000 0.505 134 E N 0.043 120.150 120.200 -0.155 0.000 2.204 134 E HA -0.222 4.128 4.350 0.000 0.000 0.194 134 E C 2.198 178.611 176.600 -0.311 0.000 0.989 134 E CA 1.224 57.401 56.400 -0.372 0.000 0.824 134 E CB -0.139 29.448 29.700 -0.189 0.000 0.756 134 E HN 0.522 nan 8.360 nan 0.000 0.477 135 K N -0.821 119.414 120.400 -0.275 0.000 2.067 135 K HA -0.085 4.235 4.320 0.000 0.000 0.203 135 K C 1.341 177.676 176.600 -0.441 0.000 1.048 135 K CA 0.940 56.978 56.287 -0.416 0.000 0.954 135 K CB 0.033 32.152 32.500 -0.636 0.000 0.737 135 K HN 0.136 nan 8.250 nan 0.000 0.444 136 Y N -0.630 119.614 120.300 -0.093 0.000 2.497 136 Y HA 0.071 4.621 4.550 0.000 0.000 0.265 136 Y C 1.960 177.775 175.900 -0.140 0.000 1.111 136 Y CA -0.113 57.945 58.100 -0.069 0.000 1.288 136 Y CB 0.216 38.680 38.460 0.007 0.000 1.082 136 Y HN 0.158 nan 8.280 nan 0.000 0.536 137 C N -2.090 117.075 119.300 -0.226 0.000 2.378 137 C HA 0.133 4.593 4.460 0.000 0.000 0.389 137 C C 2.548 177.246 174.990 -0.487 0.000 1.394 137 C CA -0.340 58.440 59.018 -0.397 0.000 2.275 137 C CB -0.906 26.387 27.740 -0.745 0.000 2.567 137 C HN 0.423 nan 8.230 nan 0.000 0.556 138 L N 2.643 123.423 121.223 -0.738 0.000 2.043 138 L HA -0.056 4.284 4.340 0.000 0.000 0.212 138 L C -1.070 175.650 176.870 -0.250 0.000 1.075 138 L CA 2.470 57.012 54.840 -0.497 0.000 0.752 138 L CB -1.565 40.154 42.059 -0.567 0.000 0.891 138 L HN 0.171 nan 8.230 nan 0.000 0.432 139 P HA -0.105 nan 4.420 nan 0.000 0.228 139 P C 0.758 178.018 177.300 -0.066 0.000 1.151 139 P CA 1.075 64.108 63.100 -0.113 0.000 0.770 139 P CB 0.038 31.679 31.700 -0.098 0.000 0.786 140 K N -1.347 119.010 120.400 -0.071 0.000 2.358 140 K HA 0.292 4.612 4.320 0.000 0.000 0.197 140 K C 1.218 177.814 176.600 -0.006 0.000 1.025 140 K CA 0.226 56.498 56.287 -0.025 0.000 1.104 140 K CB 0.266 32.761 32.500 -0.008 0.000 0.855 140 K HN 0.278 nan 8.250 nan 0.000 0.531 141 L N -0.357 120.851 121.223 -0.026 0.000 2.781 141 L HA 0.243 4.583 4.340 0.000 0.000 0.245 141 L C -0.061 176.824 176.870 0.024 0.000 1.118 141 L CA -0.057 54.786 54.840 0.004 0.000 0.918 141 L CB 1.034 43.085 42.059 -0.014 0.000 1.246 141 L HN -0.304 nan 8.230 nan 0.000 0.526 142 V N 0.896 120.813 119.914 0.004 0.000 2.668 142 V HA 0.275 4.395 4.120 0.000 0.000 0.304 142 V C -1.543 174.556 176.094 0.009 0.000 1.071 142 V CA -0.784 61.522 62.300 0.011 0.000 0.894 142 V CB 2.193 34.008 31.823 -0.013 0.000 1.008 142 V HN 0.216 nan 8.190 nan 0.000 0.425 143 D N 1.731 122.147 120.400 0.025 0.000 2.256 143 D HA 0.324 4.964 4.640 0.000 0.000 0.246 143 D C 0.541 176.835 176.300 -0.010 0.000 1.042 143 D CA -0.741 53.267 54.000 0.013 0.000 0.841 143 D CB 1.882 42.704 40.800 0.038 0.000 1.223 143 D HN 0.520 nan 8.370 nan 0.000 0.470 144 E N 0.727 120.918 120.200 -0.015 0.000 2.347 144 E HA -0.146 4.204 4.350 0.000 0.000 0.196 144 E C 1.284 177.865 176.600 -0.031 0.000 1.008 144 E CA 0.280 56.668 56.400 -0.021 0.000 0.852 144 E CB 0.270 29.960 29.700 -0.016 0.000 0.783 144 E HN 0.288 nan 8.360 nan 0.000 0.505 145 R N 1.556 122.038 120.500 -0.030 0.000 2.009 145 R HA -0.075 4.265 4.340 0.000 0.000 0.146 145 R C 0.757 177.009 176.300 -0.079 0.000 0.735 145 R CA 1.362 57.437 56.100 -0.043 0.000 1.462 145 R CB -0.829 29.454 30.300 -0.029 0.000 0.579 145 R HN 0.266 nan 8.270 nan 0.000 0.633 146 N N 2.193 120.816 118.700 -0.128 0.000 2.501 146 N HA 0.006 4.746 4.740 0.000 0.000 0.245 146 N C -1.277 174.034 175.510 -0.332 0.000 0.974 146 N CA -0.447 52.467 53.050 -0.227 0.000 0.941 146 N CB 1.058 39.376 38.487 -0.283 0.000 1.122 146 N HN 0.232 nan 8.380 nan 0.000 0.507 147 D N 2.465 122.732 120.400 -0.222 0.000 2.343 147 D HA 0.067 4.707 4.640 0.000 0.000 0.255 147 D C -0.522 175.666 176.300 -0.186 0.000 1.187 147 D CA 0.045 53.946 54.000 -0.165 0.000 0.875 147 D CB 0.372 41.104 40.800 -0.113 0.000 1.136 147 D HN 0.402 nan 8.370 nan 0.000 0.469 148 Y N 1.138 121.425 120.300 -0.023 0.000 2.593 148 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 148 Y C 0.383 176.247 175.900 -0.061 0.000 1.223 148 Y CA -1.066 57.063 58.100 0.049 0.000 1.350 148 Y CB 0.258 38.790 38.460 0.121 0.000 1.499 148 Y HN 0.262 nan 8.280 nan 0.000 0.554 149 Y N -0.497 119.930 120.300 0.212 0.000 2.298 149 Y HA 0.469 5.018 4.550 -0.000 0.000 0.329 149 Y C -0.184 175.726 175.900 0.018 0.000 1.293 149 Y CA -0.806 57.339 58.100 0.076 0.000 1.388 149 Y CB 0.570 39.053 38.460 0.038 0.000 1.309 149 Y HN 0.056 nan 8.280 nan 0.000 0.544 150 V N 1.418 121.372 119.914 0.067 0.000 2.531 150 V HA 0.643 4.763 4.120 0.000 0.000 0.301 150 V C -0.478 175.501 176.094 -0.193 0.000 1.034 150 V CA -1.339 60.925 62.300 -0.060 0.000 0.865 150 V CB 1.402 33.195 31.823 -0.050 0.000 0.995 150 V HN 0.860 nan 8.190 nan 0.000 0.424 151 A N 4.700 127.260 122.820 -0.434 0.000 2.309 151 A HA 0.715 5.035 4.320 0.000 0.000 0.290 151 A C -0.404 176.858 177.584 -0.538 0.000 1.206 151 A CA -0.321 51.344 52.037 -0.620 0.000 0.850 151 A CB 0.593 18.984 19.000 -1.015 0.000 1.118 151 A HN 0.722 nan 8.150 nan 0.000 0.523 152 V N 2.500 122.218 119.914 -0.326 0.000 2.370 152 V HA 0.332 4.452 4.120 0.000 0.000 0.279 152 V C -0.300 175.688 176.094 -0.176 0.000 1.029 152 V CA -0.468 61.708 62.300 -0.207 0.000 0.870 152 V CB 0.758 32.519 31.823 -0.102 0.000 0.984 152 V HN 0.953 nan 8.190 nan 0.000 0.451 153 C N 5.342 124.553 119.300 -0.148 0.000 2.364 153 C HA 0.761 5.221 4.460 0.000 0.000 0.324 153 C C 0.042 175.116 174.990 0.140 0.000 1.234 153 C CA -0.910 58.091 59.018 -0.028 0.000 1.417 153 C CB 0.842 28.438 27.740 -0.239 0.000 2.101 153 C HN 0.776 nan 8.230 nan 0.000 0.466 154 V N 1.701 121.717 119.914 0.170 0.000 2.680 154 V HA 0.822 4.942 4.120 0.000 0.000 0.309 154 V C -1.061 175.059 176.094 0.043 0.000 1.052 154 V CA -0.713 61.630 62.300 0.071 0.000 0.908 154 V CB 1.678 33.462 31.823 -0.065 0.000 1.001 154 V HN 0.566 nan 8.190 nan 0.000 0.431 155 L N 4.070 125.260 121.223 -0.055 0.000 2.319 155 L HA 0.543 4.883 4.340 0.000 0.000 0.281 155 L C 0.423 177.317 176.870 0.040 0.000 1.005 155 L CA -0.359 54.378 54.840 -0.172 0.000 0.828 155 L CB 1.475 43.215 42.059 -0.531 0.000 1.227 155 L HN 0.748 nan 8.230 nan 0.000 0.415 156 K N 6.036 126.492 120.400 0.095 0.000 2.518 156 K HA 0.003 4.323 4.320 0.000 0.000 0.276 156 K C -1.456 175.274 176.600 0.218 0.000 0.974 156 K CA -0.826 55.548 56.287 0.146 0.000 0.986 156 K CB 0.205 32.780 32.500 0.124 0.000 0.901 156 K HN 0.431 nan 8.250 nan 0.000 0.497 157 P HA -0.200 nan 4.420 nan 0.000 0.216 157 P C 0.723 178.069 177.300 0.077 0.000 1.154 157 P CA 1.573 64.757 63.100 0.140 0.000 0.865 157 P CB 0.051 31.795 31.700 0.073 0.000 0.789 158 G N -0.165 108.658 108.800 0.038 0.000 3.882 158 G HA2 0.354 4.314 3.960 0.000 0.000 0.283 158 G HA3 0.354 4.314 3.960 0.000 0.000 0.283 158 G C 0.062 174.909 174.900 -0.090 0.000 1.283 158 G CA -0.563 44.492 45.100 -0.075 0.000 1.402 158 G HN 0.204 nan 8.290 nan 0.000 0.618 159 F N -0.753 119.173 119.950 -0.039 0.000 2.444 159 F HA 0.593 5.120 4.527 0.000 0.000 0.331 159 F C 0.418 176.172 175.800 -0.077 0.000 1.167 159 F CA -2.004 55.962 58.000 -0.057 0.000 1.262 159 F CB 0.854 39.800 39.000 -0.091 0.000 1.196 159 F HN 0.042 nan 8.300 nan 0.000 0.583 160 E N 1.785 121.991 120.200 0.009 0.000 2.159 160 E HA 0.113 4.463 4.350 0.000 0.000 0.272 160 E C 0.150 176.689 176.600 -0.102 0.000 1.138 160 E CA -0.052 56.261 56.400 -0.145 0.000 0.915 160 E CB -0.041 29.613 29.700 -0.077 0.000 1.028 160 E HN 0.663 nan 8.360 nan 0.000 0.423 161 N N 2.993 121.503 118.700 -0.317 0.000 2.289 161 N HA -0.086 4.654 4.740 0.000 0.000 0.184 161 N C 1.481 176.919 175.510 -0.121 0.000 1.016 161 N CA 1.219 54.193 53.050 -0.125 0.000 0.872 161 N CB 0.012 38.368 38.487 -0.217 0.000 0.973 161 N HN 0.540 nan 8.380 nan 0.000 0.433 162 G N -0.861 107.694 108.800 -0.408 0.000 2.848 162 G HA2 0.005 3.965 3.960 0.000 0.000 0.208 162 G HA3 0.005 3.965 3.960 0.000 0.000 0.208 162 G C 0.324 175.178 174.900 -0.078 0.000 1.152 162 G CA -0.080 44.797 45.100 -0.371 0.000 0.789 162 G HN 0.177 nan 8.290 nan 0.000 0.531 163 S N 0.345 116.019 115.700 -0.044 0.000 2.646 163 S HA 0.350 4.820 4.470 0.000 0.000 0.276 163 S C -0.014 174.642 174.600 0.095 0.000 1.222 163 S CA -0.693 57.564 58.200 0.095 0.000 1.014 163 S CB 0.834 64.096 63.200 0.102 0.000 0.991 163 S HN 0.231 nan 8.310 nan 0.000 0.533 164 N N 2.743 121.496 118.700 0.089 0.000 2.514 164 N HA 0.168 4.908 4.740 0.000 0.000 0.277 164 N C -0.709 174.817 175.510 0.028 0.000 1.126 164 N CA -0.229 52.859 53.050 0.063 0.000 0.978 164 N CB 0.631 39.148 38.487 0.051 0.000 1.106 164 N HN 0.449 nan 8.380 nan 0.000 0.461 165 Q N 1.369 121.193 119.800 0.041 0.000 2.331 165 Q HA 0.351 4.691 4.340 0.000 0.000 0.257 165 Q C 0.064 176.208 176.000 0.240 0.000 0.957 165 Q CA -0.657 55.152 55.803 0.010 0.000 0.923 165 Q CB 1.255 29.891 28.738 -0.170 0.000 1.212 165 Q HN 0.443 nan 8.270 nan 0.000 0.443 166 V N 0.771 120.758 119.914 0.122 0.000 3.046 166 V HA 0.913 5.033 4.120 0.000 0.000 0.316 166 V C -0.775 175.452 176.094 0.221 0.000 1.104 166 V CA -1.070 61.303 62.300 0.121 0.000 1.006 166 V CB 2.094 33.861 31.823 -0.092 0.000 1.058 166 V HN 0.635 nan 8.190 nan 0.000 0.440 167 L N 0.626 121.972 121.223 0.205 0.000 2.582 167 L HA 1.025 5.365 4.340 0.000 0.000 0.257 167 L C -0.634 176.333 176.870 0.161 0.000 0.974 167 L CA -0.196 54.790 54.840 0.243 0.000 0.851 167 L CB 1.587 43.767 42.059 0.202 0.000 1.424 167 L HN 1.373 nan 8.230 nan 0.000 0.412 168 S N 0.803 116.612 115.700 0.182 0.000 2.537 168 S HA 0.947 5.417 4.470 0.000 0.000 0.271 168 S C -1.134 173.574 174.600 0.179 0.000 1.148 168 S CA -0.452 57.777 58.200 0.047 0.000 0.868 168 S CB 1.582 64.825 63.200 0.072 0.000 1.115 168 S HN 1.968 nan 8.310 nan 0.000 0.461 169 F N -1.518 118.514 119.950 0.136 0.000 2.708 169 F HA 0.695 5.222 4.527 0.000 0.000 0.309 169 F C -1.283 174.630 175.800 0.189 0.000 1.120 169 F CA -1.017 57.061 58.000 0.131 0.000 0.978 169 F CB 0.615 39.676 39.000 0.102 0.000 1.283 169 F HN 0.627 nan 8.300 nan 0.000 0.439 170 E N 1.977 122.452 120.200 0.458 0.000 2.249 170 E HA 0.458 4.808 4.350 0.000 0.000 0.280 170 E C -1.556 175.323 176.600 0.465 0.000 1.016 170 E CA -0.782 55.826 56.400 0.347 0.000 0.830 170 E CB 1.787 31.581 29.700 0.156 0.000 1.081 170 E HN 0.629 nan 8.360 nan 0.000 0.395 171 Y N -0.369 120.067 120.300 0.227 0.000 2.605 171 Y HA 0.496 5.046 4.550 -0.000 0.000 0.343 171 Y C -1.103 174.835 175.900 0.064 0.000 1.036 171 Y CA -1.698 56.488 58.100 0.143 0.000 1.065 171 Y CB 0.897 39.491 38.460 0.223 0.000 1.288 171 Y HN 0.254 nan 8.280 nan 0.000 0.481 172 N N 3.055 121.775 118.700 0.034 0.000 2.546 172 N HA 0.427 5.167 4.740 0.000 0.000 0.238 172 N C -3.006 172.503 175.510 -0.002 0.000 0.984 172 N CA -1.641 51.368 53.050 -0.068 0.000 0.935 172 N CB 1.288 39.748 38.487 -0.045 0.000 1.122 172 N HN 0.347 nan 8.380 nan 0.000 0.510 173 P HA 0.027 nan 4.420 nan 0.000 0.266 173 P C -0.526 176.818 177.300 0.074 0.000 1.195 173 P CA 0.252 63.402 63.100 0.083 0.000 0.768 173 P CB 0.831 32.541 31.700 0.017 0.000 0.838 174 I N 2.248 122.895 120.570 0.129 0.000 2.321 174 I HA 0.361 4.531 4.170 0.000 0.000 0.291 174 I C 1.064 177.251 176.117 0.116 0.000 0.998 174 I CA -0.023 61.345 61.300 0.113 0.000 1.227 174 I CB 0.686 38.781 38.000 0.158 0.000 1.368 174 I HN 0.628 nan 8.210 nan 0.000 0.466 175 G N 5.561 114.408 108.800 0.079 0.000 2.225 175 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 175 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 175 G C 0.385 175.329 174.900 0.072 0.000 1.060 175 G CA -0.005 45.138 45.100 0.072 0.000 0.833 175 G HN 0.839 nan 8.290 nan 0.000 0.498 176 N N -1.219 117.518 118.700 0.062 0.000 2.708 176 N HA -0.174 4.566 4.740 0.000 0.000 0.251 176 N C 0.242 175.795 175.510 0.071 0.000 1.017 176 N CA 1.925 55.008 53.050 0.055 0.000 0.742 176 N CB -0.277 38.235 38.487 0.041 0.000 0.943 176 N HN 0.677 nan 8.380 nan 0.000 0.539 177 K N 0.308 120.769 120.400 0.101 0.000 2.267 177 K HA 0.661 4.981 4.320 0.000 0.000 0.246 177 K C -0.018 176.659 176.600 0.128 0.000 0.954 177 K CA -0.698 55.658 56.287 0.115 0.000 0.824 177 K CB 2.659 35.256 32.500 0.162 0.000 1.167 177 K HN -0.133 nan 8.250 nan 0.000 0.431 178 V N 3.136 123.114 119.914 0.108 0.000 2.638 178 V HA 0.472 4.593 4.120 0.000 0.000 0.306 178 V C -0.342 175.782 176.094 0.050 0.000 1.052 178 V CA -0.859 61.516 62.300 0.126 0.000 0.885 178 V CB 1.960 33.853 31.823 0.117 0.000 0.999 178 V HN 0.593 nan 8.190 nan 0.000 0.424 179 I N 4.450 125.024 120.570 0.006 0.000 2.330 179 I HA 0.409 4.579 4.170 0.000 0.000 0.289 179 I C -0.457 175.569 176.117 -0.152 0.000 1.001 179 I CA -0.807 60.433 61.300 -0.099 0.000 1.193 179 I CB 1.865 39.748 38.000 -0.195 0.000 1.345 179 I HN 0.289 nan 8.210 nan 0.000 0.461 180 V N 8.554 128.324 119.914 -0.240 0.000 2.385 180 V HA 0.216 4.336 4.120 0.000 0.000 0.269 180 V C -1.858 173.862 176.094 -0.623 0.000 1.043 180 V CA -1.529 60.478 62.300 -0.489 0.000 0.906 180 V CB 0.873 32.288 31.823 -0.681 0.000 0.995 180 V HN 0.599 nan 8.190 nan 0.000 0.467 181 P HA 0.157 nan 4.420 nan 0.000 0.237 181 P C 0.104 177.250 177.300 -0.257 0.000 1.788 181 P CA 0.000 62.854 63.100 -0.410 0.000 1.061 181 P CB 0.100 31.394 31.700 -0.678 0.000 1.967 182 F N 1.096 121.025 119.950 -0.034 0.000 2.569 182 F HA 0.212 4.739 4.527 0.000 0.000 0.295 182 F C 1.820 177.559 175.800 -0.101 0.000 1.115 182 F CA -0.657 57.351 58.000 0.014 0.000 1.450 182 F CB -1.011 38.102 39.000 0.189 0.000 1.107 182 F HN 0.157 nan 8.300 nan 0.000 0.563 183 A N 0.208 123.091 122.820 0.105 0.000 2.445 183 A HA 0.380 4.700 4.320 0.000 0.000 0.242 183 A C -0.438 177.054 177.584 -0.154 0.000 1.075 183 A CA -0.008 52.020 52.037 -0.015 0.000 0.777 183 A CB -0.317 18.710 19.000 0.046 0.000 1.013 183 A HN 0.433 nan 8.150 nan 0.000 0.493 184 H N 0.048 119.136 119.070 0.030 0.000 2.896 184 H HA 0.531 5.087 4.556 0.000 0.000 0.318 184 H C 0.097 175.465 175.328 0.067 0.000 1.409 184 H CA -0.647 55.436 56.048 0.058 0.000 1.328 184 H CB 0.151 29.944 29.762 0.053 0.000 1.940 184 H HN 0.719 nan 8.280 nan 0.000 0.665 185 E N 1.416 121.762 120.200 0.244 0.000 2.404 185 E HA 0.069 4.419 4.350 0.000 0.000 0.261 185 E C -0.190 176.569 176.600 0.264 0.000 1.074 185 E CA -0.175 56.331 56.400 0.178 0.000 0.917 185 E CB 0.854 30.635 29.700 0.135 0.000 0.965 185 E HN 0.473 nan 8.360 nan 0.000 0.433 186 I N 1.842 122.583 120.570 0.286 0.000 2.993 186 I HA -0.058 4.112 4.170 0.000 0.000 0.286 186 I C 0.609 176.864 176.117 0.230 0.000 1.215 186 I CA 0.197 61.748 61.300 0.420 0.000 1.393 186 I CB -0.006 38.238 38.000 0.407 0.000 1.371 186 I HN 0.653 nan 8.210 nan 0.000 0.602 187 N N 1.195 119.958 118.700 0.104 0.000 2.455 187 N HA 0.230 4.970 4.740 0.000 0.000 0.278 187 N C -0.330 175.129 175.510 -0.085 0.000 1.291 187 N CA -0.760 52.171 53.050 -0.197 0.000 0.780 187 N CB 1.147 39.420 38.487 -0.356 0.000 1.520 187 N HN 0.370 nan 8.380 nan 0.000 0.486 188 D N -0.582 119.763 120.400 -0.091 0.000 2.144 188 D HA -0.162 4.478 4.640 0.000 0.000 0.199 188 D C 1.526 177.800 176.300 -0.042 0.000 0.984 188 D CA 2.242 56.242 54.000 0.001 0.000 0.834 188 D CB -0.500 40.304 40.800 0.006 0.000 0.955 188 D HN 0.834 nan 8.370 nan 0.000 0.465 189 T N -2.013 112.467 114.554 -0.123 0.000 2.833 189 T HA 0.030 4.380 4.350 0.000 0.000 0.269 189 T C 1.834 176.475 174.700 -0.099 0.000 1.054 189 T CA 1.708 63.738 62.100 -0.116 0.000 1.135 189 T CB -0.263 68.510 68.868 -0.159 0.000 0.869 189 T HN 0.282 nan 8.240 nan 0.000 0.466 190 G N 0.479 109.189 108.800 -0.151 0.000 2.141 190 G HA2 -0.124 3.836 3.960 0.000 0.000 0.242 190 G HA3 -0.124 3.836 3.960 0.000 0.000 0.242 190 G C -0.324 174.576 174.900 -0.001 0.000 0.982 190 G CA 0.124 45.229 45.100 0.008 0.000 0.662 190 G HN 0.766 nan 8.290 nan 0.000 0.527 191 L N 0.513 121.567 121.223 -0.281 0.000 2.362 191 L HA 0.848 5.188 4.340 0.000 0.000 0.275 191 L C -0.897 175.724 176.870 -0.416 0.000 0.998 191 L CA -1.874 52.884 54.840 -0.135 0.000 0.820 191 L CB 1.285 43.290 42.059 -0.091 0.000 1.270 191 L HN 0.108 nan 8.230 nan 0.000 0.415 192 Y N 1.955 122.243 120.300 -0.019 0.000 2.429 192 Y HA 0.528 5.078 4.550 0.000 0.000 0.342 192 Y C -0.024 175.793 175.900 -0.138 0.000 1.004 192 Y CA -0.872 57.142 58.100 -0.145 0.000 1.075 192 Y CB 1.586 39.944 38.460 -0.172 0.000 1.214 192 Y HN 0.497 nan 8.280 nan 0.000 0.455 193 E N 2.232 122.318 120.200 -0.190 0.000 2.249 193 E HA 0.350 4.700 4.350 0.000 0.000 0.280 193 E C -1.540 174.964 176.600 -0.161 0.000 1.016 193 E CA -0.588 55.751 56.400 -0.102 0.000 0.830 193 E CB 1.161 30.784 29.700 -0.128 0.000 1.081 193 E HN 0.505 nan 8.360 nan 0.000 0.395 194 Y N 0.817 121.175 120.300 0.097 0.000 2.485 194 Y HA 0.330 4.880 4.550 -0.000 0.000 0.345 194 Y C -0.349 175.582 175.900 0.052 0.000 0.998 194 Y CA -0.897 57.295 58.100 0.154 0.000 1.059 194 Y CB 1.945 40.474 38.460 0.114 0.000 1.234 194 Y HN 0.407 nan 8.280 nan 0.000 0.461 195 D N 1.943 122.469 120.400 0.209 0.000 2.584 195 D HA 0.399 5.039 4.640 0.000 0.000 0.238 195 D C -1.992 174.359 176.300 0.085 0.000 1.302 195 D CA -0.037 54.047 54.000 0.139 0.000 0.884 195 D CB 0.851 41.724 40.800 0.121 0.000 1.456 195 D HN 0.381 nan 8.370 nan 0.000 0.528 196 V N 2.483 122.402 119.914 0.008 0.000 3.147 196 V HA 0.817 4.937 4.120 0.000 0.000 0.299 196 V C -1.510 174.483 176.094 -0.169 0.000 1.302 196 V CA -0.495 61.768 62.300 -0.062 0.000 1.015 196 V CB 2.112 33.933 31.823 -0.003 0.000 1.086 196 V HN 0.333 nan 8.190 nan 0.000 0.437 197 V N 2.474 122.298 119.914 -0.151 0.000 2.914 197 V HA 1.108 5.228 4.120 0.000 0.000 0.314 197 V C -0.258 175.791 176.094 -0.075 0.000 1.084 197 V CA -0.224 61.971 62.300 -0.175 0.000 0.963 197 V CB 1.405 33.133 31.823 -0.157 0.000 1.025 197 V HN 2.186 nan 8.190 nan 0.000 0.432 198 A N 2.526 125.325 122.820 -0.034 0.000 2.520 198 A HA 0.787 5.107 4.320 0.000 0.000 0.298 198 A C -1.864 175.756 177.584 0.059 0.000 1.051 198 A CA -0.570 51.483 52.037 0.027 0.000 0.690 198 A CB 1.753 20.812 19.000 0.099 0.000 1.281 198 A HN 1.590 nan 8.150 nan 0.000 0.402 199 Y N 2.096 122.358 120.300 -0.063 0.000 2.328 199 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 199 Y C -1.182 174.649 175.900 -0.116 0.000 0.966 199 Y CA -0.699 57.338 58.100 -0.106 0.000 1.136 199 Y CB 1.712 40.135 38.460 -0.061 0.000 1.170 199 Y HN 0.496 nan 8.280 nan 0.000 0.470 200 V N 6.979 126.660 119.914 -0.389 0.000 2.482 200 V HA 0.288 4.408 4.120 0.000 0.000 0.295 200 V C -0.952 174.979 176.094 -0.272 0.000 1.026 200 V CA -0.764 61.422 62.300 -0.190 0.000 0.856 200 V CB 1.424 33.200 31.823 -0.077 0.000 1.001 200 V HN 0.844 nan 8.190 nan 0.000 0.424 201 D N 1.994 122.317 120.400 -0.128 0.000 2.384 201 D HA 0.520 5.160 4.640 0.000 0.000 0.250 201 D C 0.274 176.567 176.300 -0.011 0.000 1.029 201 D CA -0.681 53.252 54.000 -0.112 0.000 0.990 201 D CB 1.709 42.496 40.800 -0.021 0.000 1.175 201 D HN 0.381 nan 8.370 nan 0.000 0.532 202 S N -1.869 113.831 115.700 -0.000 0.000 3.749 202 S HA -0.020 4.450 4.470 0.000 0.000 0.348 202 S C -0.061 174.584 174.600 0.075 0.000 1.045 202 S CA 0.606 58.827 58.200 0.035 0.000 1.051 202 S CB -2.282 60.933 63.200 0.025 0.000 0.898 202 S HN 1.107 nan 8.310 nan 0.000 0.472 203 V N -2.069 117.925 119.914 0.134 0.000 2.914 203 V HA 0.690 4.810 4.120 0.000 0.000 0.314 203 V C -0.013 176.239 176.094 0.264 0.000 1.084 203 V CA -1.233 61.172 62.300 0.174 0.000 0.963 203 V CB 1.823 33.752 31.823 0.177 0.000 1.025 203 V HN 0.283 nan 8.190 nan 0.000 0.432 204 Q N 1.384 121.280 119.800 0.160 0.000 2.306 204 Q HA 0.443 4.783 4.340 0.000 0.000 0.241 204 Q C -0.789 175.189 176.000 -0.036 0.000 0.948 204 Q CA -0.512 55.364 55.803 0.122 0.000 0.886 204 Q CB 1.563 30.331 28.738 0.052 0.000 1.227 204 Q HN 0.742 nan 8.270 nan 0.000 0.457 205 F N 2.017 121.711 119.950 -0.427 0.000 2.518 205 F HA 0.024 4.551 4.527 0.000 0.000 0.359 205 F C 0.009 175.507 175.800 -0.502 0.000 1.118 205 F CA 0.212 57.764 58.000 -0.746 0.000 1.287 205 F CB 0.635 39.220 39.000 -0.691 0.000 1.132 205 F HN 0.391 nan 8.300 nan 0.000 0.587 206 D N 4.021 123.477 120.400 -1.574 0.000 2.517 206 D HA 0.218 4.858 4.640 0.000 0.000 0.263 206 D C 0.975 176.093 176.300 -1.970 0.000 1.233 206 D CA 0.125 53.267 54.000 -1.429 0.000 0.849 206 D CB 0.610 40.806 40.800 -1.007 0.000 1.261 206 D HN 0.707 nan 8.370 nan 0.000 0.516 207 G N 1.576 109.304 108.800 -1.787 0.000 2.442 207 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 207 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 207 G C 1.189 175.793 174.900 -0.492 0.000 1.141 207 G CA 0.699 45.181 45.100 -1.031 0.000 0.763 207 G HN 0.466 nan 8.290 nan 0.000 0.554 208 E N -0.228 119.715 120.200 -0.428 0.000 2.106 208 E HA -0.154 4.196 4.350 0.000 0.000 0.192 208 E C 2.399 178.850 176.600 -0.249 0.000 0.984 208 E CA 0.995 57.249 56.400 -0.243 0.000 0.806 208 E CB -0.160 29.421 29.700 -0.197 0.000 0.750 208 E HN 0.591 nan 8.360 nan 0.000 0.458 209 Q N -0.031 119.526 119.800 -0.404 0.000 2.123 209 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 209 Q C 1.730 177.621 176.000 -0.182 0.000 0.966 209 Q CA 1.061 56.693 55.803 -0.285 0.000 0.845 209 Q CB 0.078 28.614 28.738 -0.336 0.000 0.907 209 Q HN 0.185 nan 8.270 nan 0.000 0.439 210 F N 1.062 120.750 119.950 -0.436 0.000 2.146 210 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 210 F C 2.257 177.911 175.800 -0.244 0.000 1.096 210 F CA 1.282 58.870 58.000 -0.687 0.000 1.275 210 F CB -0.992 37.616 39.000 -0.653 0.000 1.008 210 F HN 0.249 nan 8.300 nan 0.000 0.480 211 E N 0.484 120.726 120.200 0.071 0.000 2.058 211 E HA -0.263 4.087 4.350 0.000 0.000 0.194 211 E C 2.249 178.875 176.600 0.045 0.000 0.997 211 E CA 1.587 58.066 56.400 0.132 0.000 0.801 211 E CB -0.216 29.545 29.700 0.102 0.000 0.746 211 E HN 0.482 nan 8.360 nan 0.000 0.450 212 E N -0.588 119.610 120.200 -0.004 0.000 2.049 212 E HA -0.244 4.106 4.350 0.000 0.000 0.198 212 E C 1.918 178.534 176.600 0.026 0.000 1.007 212 E CA 1.446 57.829 56.400 -0.027 0.000 0.809 212 E CB -0.279 29.391 29.700 -0.050 0.000 0.749 212 E HN 0.304 nan 8.360 nan 0.000 0.450 213 F N 0.691 120.612 119.950 -0.047 0.000 2.095 213 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 213 F C 2.234 178.070 175.800 0.060 0.000 1.104 213 F CA 1.183 59.184 58.000 0.002 0.000 1.232 213 F CB -0.426 38.573 39.000 -0.001 0.000 0.987 213 F HN -0.071 nan 8.300 nan 0.000 0.475 214 V N -0.371 119.780 119.914 0.395 0.000 2.427 214 V HA -0.287 3.833 4.120 0.000 0.000 0.248 214 V C 2.185 178.397 176.094 0.196 0.000 1.051 214 V CA 1.875 64.399 62.300 0.374 0.000 1.048 214 V CB -0.759 31.364 31.823 0.501 0.000 0.666 214 V HN 0.343 nan 8.190 nan 0.000 0.456 215 Q N 0.455 120.253 119.800 -0.002 0.000 2.226 215 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 215 Q C 2.388 178.354 176.000 -0.058 0.000 0.975 215 Q CA 1.749 57.438 55.803 -0.189 0.000 0.866 215 Q CB -0.238 28.302 28.738 -0.332 0.000 0.915 215 Q HN 0.801 nan 8.270 nan 0.000 0.440 216 S N -0.143 115.556 115.700 -0.002 0.000 2.489 216 S HA 0.013 4.483 4.470 0.000 0.000 0.228 216 S C 0.842 175.479 174.600 0.061 0.000 0.995 216 S CA -0.112 58.092 58.200 0.005 0.000 0.934 216 S CB -0.228 62.943 63.200 -0.049 0.000 0.771 216 S HN 0.179 nan 8.310 nan 0.000 0.522 217 L N 1.903 123.192 121.223 0.111 0.000 2.453 217 L HA 0.342 4.682 4.340 0.000 0.000 0.272 217 L C -0.176 176.759 176.870 0.108 0.000 1.182 217 L CA -0.001 54.918 54.840 0.132 0.000 0.858 217 L CB 0.309 42.470 42.059 0.169 0.000 1.120 217 L HN 0.269 nan 8.230 nan 0.000 0.474 218 I N 4.452 125.080 120.570 0.097 0.000 2.355 218 I HA 0.311 4.481 4.170 0.000 0.000 0.288 218 I C 0.008 176.158 176.117 0.055 0.000 0.999 218 I CA -0.385 60.959 61.300 0.074 0.000 1.163 218 I CB 1.366 39.401 38.000 0.059 0.000 1.316 218 I HN 0.403 nan 8.210 nan 0.000 0.454 219 L N 7.366 128.626 121.223 0.062 0.000 2.421 219 L HA 0.512 4.853 4.340 0.000 0.000 0.263 219 L C -1.767 175.069 176.870 -0.057 0.000 1.122 219 L CA -1.719 53.135 54.840 0.024 0.000 0.804 219 L CB 0.332 42.468 42.059 0.129 0.000 1.150 219 L HN 0.377 nan 8.230 nan 0.000 0.457 220 P HA 0.063 nan 4.420 nan 0.000 0.275 220 P C -0.744 176.435 177.300 -0.202 0.000 1.270 220 P CA -0.348 62.565 63.100 -0.311 0.000 0.791 220 P CB 1.027 32.356 31.700 -0.620 0.000 1.089 221 S N -1.289 114.202 115.700 -0.348 0.000 2.578 221 S HA 0.365 4.835 4.470 0.000 0.000 0.301 221 S C 0.795 175.024 174.600 -0.618 0.000 1.091 221 S CA -0.271 57.672 58.200 -0.430 0.000 1.032 221 S CB 0.613 63.480 63.200 -0.556 0.000 1.064 221 S HN 0.512 nan 8.310 nan 0.000 0.508 222 S N 2.260 117.699 115.700 -0.436 0.000 2.568 222 S HA 0.273 4.743 4.470 0.000 0.000 0.232 222 S C -0.006 174.354 174.600 -0.400 0.000 0.975 222 S CA -0.278 57.684 58.200 -0.397 0.000 0.949 222 S CB -0.755 62.188 63.200 -0.428 0.000 0.829 222 S HN 0.808 nan 8.310 nan 0.000 0.479 223 F N 0.771 120.623 119.950 -0.164 0.000 3.093 223 F HA -0.159 4.368 4.527 0.000 0.000 0.287 223 F C 0.306 175.980 175.800 -0.209 0.000 0.882 223 F CA 0.176 58.086 58.000 -0.150 0.000 1.063 223 F CB -2.185 36.756 39.000 -0.098 0.000 1.097 223 F HN 0.234 nan 8.300 nan 0.000 0.604 224 K N 1.033 121.293 120.400 -0.234 0.000 2.172 224 K HA 0.280 4.600 4.320 0.000 0.000 0.276 224 K C 1.174 177.707 176.600 -0.113 0.000 1.013 224 K CA 0.157 56.280 56.287 -0.274 0.000 0.913 224 K CB 0.832 32.930 32.500 -0.669 0.000 1.055 224 K HN 0.274 nan 8.250 nan 0.000 0.461 225 N N 0.706 119.379 118.700 -0.045 0.000 2.060 225 N HA -0.252 4.488 4.740 0.000 0.000 0.195 225 N C 1.131 176.656 175.510 0.026 0.000 1.028 225 N CA 2.015 55.066 53.050 0.002 0.000 0.861 225 N CB -0.370 38.123 38.487 0.011 0.000 1.029 225 N HN 0.527 nan 8.380 nan 0.000 0.428 226 S N -1.040 114.689 115.700 0.049 0.000 2.671 226 S HA 0.090 4.560 4.470 0.000 0.000 0.220 226 S C 0.070 174.752 174.600 0.137 0.000 0.951 226 S CA -0.614 57.644 58.200 0.096 0.000 0.932 226 S CB -0.610 62.667 63.200 0.129 0.000 0.777 226 S HN 0.286 nan 8.310 nan 0.000 0.508 227 E N 1.636 121.894 120.200 0.096 0.000 2.529 227 E HA 0.169 4.519 4.350 0.000 0.000 0.259 227 E C -0.303 176.388 176.600 0.151 0.000 0.966 227 E CA 0.332 56.819 56.400 0.145 0.000 0.937 227 E CB 0.338 30.060 29.700 0.037 0.000 0.923 227 E HN 0.110 nan 8.360 nan 0.000 0.468 228 K N 1.920 122.438 120.400 0.198 0.000 2.468 228 K HA 0.316 4.636 4.320 0.000 0.000 0.252 228 K C -1.684 175.023 176.600 0.179 0.000 0.932 228 K CA -0.771 55.610 56.287 0.156 0.000 0.794 228 K CB 1.848 34.426 32.500 0.131 0.000 1.241 228 K HN 0.221 nan 8.250 nan 0.000 0.428 229 V N 5.667 125.674 119.914 0.155 0.000 2.383 229 V HA 0.461 4.581 4.120 0.000 0.000 0.275 229 V C -0.219 175.970 176.094 0.158 0.000 1.036 229 V CA -0.659 61.747 62.300 0.177 0.000 0.889 229 V CB 0.767 32.684 31.823 0.157 0.000 0.985 229 V HN 0.569 nan 8.190 nan 0.000 0.459 230 L N 4.727 126.061 121.223 0.185 0.000 2.333 230 L HA 0.567 4.907 4.340 0.000 0.000 0.269 230 L C -1.050 175.896 176.870 0.126 0.000 1.010 230 L CA -0.926 53.969 54.840 0.092 0.000 0.818 230 L CB 1.983 44.042 42.059 0.002 0.000 1.306 230 L HN 0.607 nan 8.230 nan 0.000 0.430 231 Y N 1.663 121.891 120.300 -0.119 0.000 2.335 231 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 231 Y C -1.407 174.337 175.900 -0.260 0.000 0.977 231 Y CA -0.806 57.243 58.100 -0.084 0.000 1.114 231 Y CB 0.922 39.359 38.460 -0.039 0.000 1.182 231 Y HN 0.262 nan 8.280 nan 0.000 0.463 232 Y N 4.491 124.106 120.300 -1.143 0.000 2.393 232 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 232 Y C -0.232 175.097 175.900 -0.951 0.000 0.988 232 Y CA -1.040 56.446 58.100 -1.023 0.000 1.078 232 Y CB 1.655 39.426 38.460 -1.148 0.000 1.203 232 Y HN 0.631 nan 8.280 nan 0.000 0.453 233 N N 3.070 121.545 118.700 -0.376 0.000 2.609 233 N HA 0.201 4.941 4.740 0.000 0.000 0.268 233 N C -1.571 173.954 175.510 0.024 0.000 1.106 233 N CA -0.369 52.618 53.050 -0.105 0.000 0.823 233 N CB 0.709 39.194 38.487 -0.003 0.000 1.263 233 N HN 0.811 nan 8.380 nan 0.000 0.533 234 E N 1.168 121.428 120.200 0.099 0.000 2.212 234 E HA 0.804 5.154 4.350 0.000 0.000 0.268 234 E C -1.064 175.594 176.600 0.097 0.000 0.902 234 E CA -1.164 55.300 56.400 0.107 0.000 0.779 234 E CB 2.065 31.854 29.700 0.149 0.000 1.172 234 E HN 0.527 nan 8.360 nan 0.000 0.409 235 A N 1.658 124.514 122.820 0.060 0.000 2.459 235 A HA 0.604 4.924 4.320 0.000 0.000 0.296 235 A C -0.535 177.054 177.584 0.007 0.000 1.039 235 A CA -0.683 51.371 52.037 0.027 0.000 0.698 235 A CB 1.457 20.468 19.000 0.017 0.000 1.261 235 A HN 0.597 nan 8.150 nan 0.000 0.405 236 S N 1.427 117.120 115.700 -0.011 0.000 2.801 236 S HA 0.528 4.998 4.470 0.000 0.000 0.312 236 S C 0.625 175.208 174.600 -0.027 0.000 1.112 236 S CA -0.527 57.663 58.200 -0.016 0.000 0.943 236 S CB 1.052 64.239 63.200 -0.021 0.000 1.269 236 S HN 0.590 nan 8.310 nan 0.000 0.558 237 K N 0.493 120.878 120.400 -0.025 0.000 2.288 237 K HA 0.078 4.398 4.320 0.000 0.000 0.201 237 K C 1.148 177.727 176.600 -0.036 0.000 1.048 237 K CA 0.913 57.184 56.287 -0.026 0.000 0.956 237 K CB -0.240 32.249 32.500 -0.019 0.000 0.746 237 K HN 0.472 nan 8.250 nan 0.000 0.461 238 N N 0.462 119.138 118.700 -0.040 0.000 2.409 238 N HA -0.020 4.720 4.740 0.000 0.000 0.174 238 N C 0.232 175.702 175.510 -0.065 0.000 1.037 238 N CA 0.554 53.574 53.050 -0.051 0.000 0.898 238 N CB 0.588 39.046 38.487 -0.049 0.000 1.010 238 N HN 0.063 nan 8.380 nan 0.000 0.445 239 K N 0.081 120.447 120.400 -0.057 0.000 2.536 239 K HA 0.314 4.634 4.320 0.000 0.000 0.269 239 K C -1.614 174.969 176.600 -0.028 0.000 0.965 239 K CA -0.409 55.848 56.287 -0.050 0.000 0.860 239 K CB 2.347 34.812 32.500 -0.059 0.000 1.423 239 K HN -0.100 nan 8.250 nan 0.000 0.438 240 S N 2.927 118.641 115.700 0.024 0.000 2.532 240 S HA 0.681 5.151 4.470 0.000 0.000 0.299 240 S C -1.218 173.493 174.600 0.185 0.000 1.105 240 S CA -0.721 57.522 58.200 0.071 0.000 1.018 240 S CB 0.731 63.897 63.200 -0.057 0.000 1.021 240 S HN 0.549 nan 8.310 nan 0.000 0.483 241 M N 4.931 124.653 119.600 0.204 0.000 2.204 241 M HA 0.536 5.016 4.480 0.000 0.000 0.293 241 M C -1.288 175.251 176.300 0.398 0.000 0.994 241 M CA -0.142 55.311 55.300 0.255 0.000 0.925 241 M CB 1.941 34.635 32.600 0.156 0.000 1.577 241 M HN 0.511 nan 8.290 nan 0.000 0.439 242 I N 4.918 125.773 120.570 0.474 0.000 2.448 242 I HA 0.524 4.694 4.170 0.000 0.000 0.281 242 I C -1.333 175.108 176.117 0.541 0.000 1.027 242 I CA -0.736 60.813 61.300 0.415 0.000 1.111 242 I CB 0.882 39.157 38.000 0.457 0.000 1.236 242 I HN 0.689 nan 8.210 nan 0.000 0.452 243 Y N 3.993 124.429 120.300 0.228 0.000 2.689 243 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 243 Y C -1.628 174.452 175.900 0.300 0.000 1.208 243 Y CA -1.497 56.772 58.100 0.282 0.000 1.055 243 Y CB 1.145 39.749 38.460 0.240 0.000 1.304 243 Y HN 0.198 nan 8.280 nan 0.000 0.455 244 K N 1.212 121.864 120.400 0.419 0.000 2.208 244 K HA 0.941 5.261 4.320 0.000 0.000 0.247 244 K C -1.281 175.588 176.600 0.448 0.000 0.953 244 K CA -1.040 55.464 56.287 0.363 0.000 0.837 244 K CB 2.235 34.935 32.500 0.333 0.000 1.131 244 K HN 0.952 nan 8.250 nan 0.000 0.431 245 A N 1.732 124.794 122.820 0.402 0.000 2.549 245 A HA 0.522 4.842 4.320 0.000 0.000 0.297 245 A C -1.912 175.864 177.584 0.320 0.000 1.061 245 A CA -0.715 51.549 52.037 0.378 0.000 0.690 245 A CB 1.231 20.462 19.000 0.385 0.000 1.287 245 A HN 0.553 nan 8.150 nan 0.000 0.402 246 L N 1.314 122.718 121.223 0.302 0.000 2.264 246 L HA 0.606 4.946 4.340 0.000 0.000 0.289 246 L C -0.235 176.791 176.870 0.261 0.000 1.044 246 L CA 0.459 55.480 54.840 0.303 0.000 0.807 246 L CB 0.695 42.977 42.059 0.372 0.000 1.192 246 L HN 0.721 nan 8.230 nan 0.000 0.425 247 E N 5.543 125.907 120.200 0.273 0.000 2.266 247 E HA 0.669 5.019 4.350 0.000 0.000 0.268 247 E C -1.513 175.254 176.600 0.279 0.000 0.879 247 E CA -0.532 55.971 56.400 0.172 0.000 0.762 247 E CB 2.150 31.951 29.700 0.168 0.000 1.199 247 E HN 0.493 nan 8.360 nan 0.000 0.422 248 F N -1.982 118.074 119.950 0.177 0.000 2.773 248 F HA 0.546 5.073 4.527 -0.000 0.000 0.314 248 F C -1.116 174.827 175.800 0.239 0.000 1.160 248 F CA -0.966 57.118 58.000 0.140 0.000 0.920 248 F CB 1.300 40.325 39.000 0.042 0.000 1.323 248 F HN 0.093 nan 8.300 nan 0.000 0.457 249 T N 1.034 115.795 114.554 0.345 0.000 2.812 249 T HA 0.663 5.013 4.350 0.000 0.000 0.282 249 T C -0.465 174.439 174.700 0.339 0.000 0.990 249 T CA -0.459 61.820 62.100 0.297 0.000 0.960 249 T CB 1.519 70.491 68.868 0.173 0.000 0.948 249 T HN 0.975 nan 8.240 nan 0.000 0.438 250 T N 0.460 115.255 114.554 0.403 0.000 2.940 250 T HA 0.613 4.963 4.350 0.000 0.000 0.288 250 T C -0.407 174.325 174.700 0.054 0.000 1.045 250 T CA -1.124 61.149 62.100 0.287 0.000 1.018 250 T CB 1.321 70.454 68.868 0.442 0.000 1.151 250 T HN 0.454 nan 8.240 nan 0.000 0.529 251 E N 1.062 121.248 120.200 -0.024 0.000 2.338 251 E HA 0.379 4.729 4.350 0.000 0.000 0.272 251 E C -0.101 176.247 176.600 -0.420 0.000 1.029 251 E CA -0.499 55.803 56.400 -0.164 0.000 0.872 251 E CB 1.071 30.724 29.700 -0.078 0.000 1.015 251 E HN 0.609 nan 8.360 nan 0.000 0.417 252 S N 1.098 116.456 115.700 -0.569 0.000 2.592 252 S HA 0.035 4.505 4.470 0.000 0.000 0.271 252 S C 1.054 175.508 174.600 -0.243 0.000 1.326 252 S CA -0.234 57.490 58.200 -0.792 0.000 1.024 252 S CB 0.885 63.812 63.200 -0.455 0.000 0.921 252 S HN 0.562 nan 8.310 nan 0.000 0.527 253 S N 2.706 118.357 115.700 -0.081 0.000 2.593 253 S HA 0.089 4.559 4.470 0.000 0.000 0.217 253 S C 0.755 175.203 174.600 -0.254 0.000 0.966 253 S CA -0.346 57.754 58.200 -0.166 0.000 0.914 253 S CB -0.427 62.636 63.200 -0.229 0.000 0.776 253 S HN 0.857 nan 8.310 nan 0.000 0.523 254 W N 1.757 123.065 121.300 0.014 0.000 2.942 254 W HA 0.534 5.194 4.660 0.000 0.000 0.263 254 W C 1.081 177.594 176.519 -0.010 0.000 1.296 254 W CA 0.098 57.453 57.345 0.016 0.000 1.504 254 W CB 0.076 29.559 29.460 0.038 0.000 1.096 254 W HN 0.448 nan 8.180 nan 0.000 0.639 255 G N -0.290 108.603 108.800 0.155 0.000 2.746 255 G HA2 0.184 4.144 3.960 0.000 0.000 0.297 255 G HA3 0.184 4.144 3.960 0.000 0.000 0.297 255 G C 0.026 174.939 174.900 0.020 0.000 1.426 255 G CA -0.687 44.462 45.100 0.082 0.000 0.989 255 G HN -0.138 nan 8.290 nan 0.000 0.520 256 K N 0.301 120.708 120.400 0.012 0.000 2.089 256 K HA -0.195 4.125 4.320 0.000 0.000 0.210 256 K C 2.043 178.635 176.600 -0.013 0.000 1.048 256 K CA 2.375 58.659 56.287 -0.004 0.000 0.926 256 K CB 0.009 32.510 32.500 0.001 0.000 0.714 256 K HN 0.522 nan 8.250 nan 0.000 0.448 257 S N -0.726 114.968 115.700 -0.009 0.000 2.578 257 S HA 0.168 4.638 4.470 0.000 0.000 0.231 257 S C -0.306 174.278 174.600 -0.028 0.000 0.994 257 S CA -0.698 57.492 58.200 -0.016 0.000 0.956 257 S CB 0.336 63.532 63.200 -0.007 0.000 0.870 257 S HN 0.204 nan 8.310 nan 0.000 0.494 258 E N 1.497 121.676 120.200 -0.035 0.000 2.349 258 E HA 0.449 4.799 4.350 0.000 0.000 0.265 258 E C -0.581 175.939 176.600 -0.134 0.000 1.064 258 E CA -0.298 56.069 56.400 -0.056 0.000 0.886 258 E CB 0.842 30.529 29.700 -0.020 0.000 1.036 258 E HN 0.298 nan 8.360 nan 0.000 0.413 259 K N 1.306 121.625 120.400 -0.135 0.000 2.395 259 K HA 0.389 4.709 4.320 0.000 0.000 0.247 259 K C -1.360 175.124 176.600 -0.193 0.000 0.973 259 K CA -0.905 55.270 56.287 -0.187 0.000 0.828 259 K CB 1.248 33.709 32.500 -0.065 0.000 1.272 259 K HN 0.323 nan 8.250 nan 0.000 0.439 260 Y N 1.021 121.201 120.300 -0.200 0.000 2.335 260 Y HA 0.232 4.782 4.550 0.000 0.000 0.339 260 Y C 0.027 175.786 175.900 -0.235 0.000 0.987 260 Y CA -1.400 56.359 58.100 -0.568 0.000 1.140 260 Y CB 0.799 38.821 38.460 -0.730 0.000 1.173 260 Y HN 0.361 nan 8.280 nan 0.000 0.486 261 N N 4.204 122.877 118.700 -0.045 0.000 2.767 261 N HA 0.032 4.772 4.740 0.000 0.000 0.238 261 N C -1.003 174.582 175.510 0.124 0.000 1.083 261 N CA -0.348 52.751 53.050 0.082 0.000 0.964 261 N CB 0.206 38.735 38.487 0.071 0.000 1.252 261 N HN 0.540 nan 8.380 nan 0.000 0.512 262 W N 1.453 122.664 121.300 -0.148 0.000 2.181 262 W HA 0.154 4.814 4.660 -0.000 0.000 0.335 262 W C 1.122 177.445 176.519 -0.327 0.000 1.310 262 W CA -0.141 57.015 57.345 -0.315 0.000 1.226 262 W CB 0.632 29.484 29.460 -1.013 0.000 1.155 262 W HN 0.152 nan 8.180 nan 0.000 0.565 263 K N 5.399 125.808 120.400 0.015 0.000 2.690 263 K HA 0.418 4.738 4.320 0.000 0.000 0.243 263 K C -1.047 175.549 176.600 -0.006 0.000 0.982 263 K CA -0.370 55.926 56.287 0.016 0.000 0.955 263 K CB 0.230 32.742 32.500 0.020 0.000 1.185 263 K HN 0.587 nan 8.250 nan 0.000 0.467 264 I N -1.285 119.277 120.570 -0.014 0.000 3.457 264 I HA 0.594 4.764 4.170 0.000 0.000 0.307 264 I C -0.617 175.496 176.117 -0.007 0.000 1.138 264 I CA -1.133 60.099 61.300 -0.112 0.000 0.974 264 I CB 0.859 38.648 38.000 -0.351 0.000 1.324 264 I HN 0.445 nan 8.210 nan 0.000 0.485 265 F N 0.488 120.519 119.950 0.136 0.000 2.943 265 F HA -0.211 4.316 4.527 0.000 0.000 0.258 265 F C 0.284 176.166 175.800 0.137 0.000 0.995 265 F CA -0.626 57.442 58.000 0.114 0.000 0.896 265 F CB -2.628 36.425 39.000 0.087 0.000 0.821 265 F HN 0.462 nan 8.300 nan 0.000 0.828 266 C N 2.433 121.906 119.300 0.288 0.000 2.566 266 C HA 0.419 4.879 4.460 0.000 0.000 0.393 266 C C 0.820 175.959 174.990 0.249 0.000 1.309 266 C CA -0.616 58.575 59.018 0.289 0.000 1.801 266 C CB -0.278 27.540 27.740 0.130 0.000 2.493 266 C HN 0.492 nan 8.230 nan 0.000 0.575 267 N N 1.913 120.774 118.700 0.268 0.000 2.260 267 N HA 0.698 5.438 4.740 0.000 0.000 0.293 267 N C 0.064 175.711 175.510 0.229 0.000 1.058 267 N CA -0.017 53.073 53.050 0.068 0.000 0.824 267 N CB 2.504 41.000 38.487 0.015 0.000 1.551 267 N HN 0.901 nan 8.380 nan 0.000 0.475 268 G N 0.561 109.421 108.800 0.099 0.000 2.564 268 G HA2 0.259 4.219 3.960 0.000 0.000 0.139 268 G HA3 0.259 4.219 3.960 0.000 0.000 0.139 268 G C -2.151 172.828 174.900 0.131 0.000 1.147 268 G CA -0.550 44.738 45.100 0.313 0.000 1.031 268 G HN 0.297 nan 8.290 nan 0.000 0.482 269 F N 0.602 120.687 119.950 0.225 0.000 2.539 269 F HA 0.770 5.297 4.527 -0.000 0.000 0.318 269 F C 0.102 175.990 175.800 0.147 0.000 1.135 269 F CA -0.685 57.345 58.000 0.050 0.000 0.915 269 F CB 2.202 40.926 39.000 -0.460 0.000 1.176 269 F HN 0.270 nan 8.300 nan 0.000 0.440 270 I N 3.821 124.543 120.570 0.254 0.000 2.418 270 I HA 0.274 4.444 4.170 0.000 0.000 0.287 270 I C -1.527 174.782 176.117 0.319 0.000 1.008 270 I CA -0.991 60.385 61.300 0.127 0.000 1.104 270 I CB 1.995 39.816 38.000 -0.298 0.000 1.264 270 I HN 0.519 nan 8.210 nan 0.000 0.438 271 Y N 6.019 126.432 120.300 0.189 0.000 2.350 271 Y HA 0.340 4.890 4.550 -0.000 0.000 0.338 271 Y C -0.464 175.488 175.900 0.087 0.000 0.961 271 Y CA -0.816 57.399 58.100 0.193 0.000 1.100 271 Y CB 1.316 40.008 38.460 0.387 0.000 1.179 271 Y HN 0.466 nan 8.280 nan 0.000 0.454 272 D N 5.768 125.906 120.400 -0.436 0.000 2.365 272 D HA 0.137 4.777 4.640 0.000 0.000 0.237 272 D C 0.346 176.250 176.300 -0.660 0.000 1.190 272 D CA 0.078 53.860 54.000 -0.363 0.000 0.867 272 D CB 1.100 41.804 40.800 -0.160 0.000 1.050 272 D HN 0.769 nan 8.370 nan 0.000 0.491 273 K N 2.395 122.579 120.400 -0.359 0.000 2.209 273 K HA -0.134 4.186 4.320 0.000 0.000 0.204 273 K C 1.292 177.828 176.600 -0.106 0.000 1.048 273 K CA 0.920 57.109 56.287 -0.163 0.000 0.940 273 K CB 0.424 32.907 32.500 -0.028 0.000 0.729 273 K HN 0.131 nan 8.250 nan 0.000 0.451 274 K N 0.088 120.418 120.400 -0.118 0.000 2.098 274 K HA 0.094 4.414 4.320 0.000 0.000 0.203 274 K C 1.993 178.546 176.600 -0.079 0.000 1.051 274 K CA 0.965 57.210 56.287 -0.069 0.000 0.957 274 K CB -0.071 32.396 32.500 -0.054 0.000 0.738 274 K HN -0.137 nan 8.250 nan 0.000 0.447 275 S N 0.744 116.370 115.700 -0.123 0.000 2.470 275 S HA 0.013 4.483 4.470 0.000 0.000 0.225 275 S C -0.211 174.304 174.600 -0.141 0.000 1.006 275 S CA 0.301 58.437 58.200 -0.107 0.000 0.934 275 S CB 0.022 63.168 63.200 -0.091 0.000 0.778 275 S HN 0.147 nan 8.310 nan 0.000 0.517 276 K N 0.275 120.519 120.400 -0.260 0.000 3.167 276 K HA -0.109 4.211 4.320 0.000 0.000 0.272 276 K C -0.839 175.618 176.600 -0.239 0.000 1.137 276 K CA 0.209 56.365 56.287 -0.217 0.000 0.800 276 K CB -2.794 29.719 32.500 0.022 0.000 1.253 276 K HN 0.298 nan 8.250 nan 0.000 0.497 277 V N 0.899 120.554 119.914 -0.432 0.000 2.513 277 V HA 0.541 4.661 4.120 0.000 0.000 0.299 277 V C 0.060 175.831 176.094 -0.538 0.000 1.035 277 V CA -1.069 60.925 62.300 -0.510 0.000 0.889 277 V CB 1.944 33.394 31.823 -0.623 0.000 0.988 277 V HN 0.282 nan 8.190 nan 0.000 0.440 278 L N 5.435 126.362 121.223 -0.493 0.000 2.322 278 L HA 0.657 4.997 4.340 0.000 0.000 0.281 278 L C -1.436 175.119 176.870 -0.525 0.000 1.014 278 L CA -0.145 54.576 54.840 -0.198 0.000 0.815 278 L CB 1.358 43.466 42.059 0.082 0.000 1.247 278 L HN 0.555 nan 8.230 nan 0.000 0.421 279 Y N 4.089 124.363 120.300 -0.044 0.000 2.350 279 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 279 Y C -0.407 175.516 175.900 0.037 0.000 0.961 279 Y CA -0.969 57.140 58.100 0.016 0.000 1.100 279 Y CB 2.060 40.586 38.460 0.110 0.000 1.179 279 Y HN 0.301 nan 8.280 nan 0.000 0.454 280 V N 3.625 123.523 119.914 -0.026 0.000 2.540 280 V HA 0.515 4.635 4.120 0.000 0.000 0.302 280 V C -0.683 175.075 176.094 -0.560 0.000 1.035 280 V CA -1.306 60.714 62.300 -0.466 0.000 0.873 280 V CB 1.957 33.370 31.823 -0.684 0.000 0.992 280 V HN 0.679 nan 8.190 nan 0.000 0.428 281 K N 4.936 124.783 120.400 -0.921 0.000 2.613 281 K HA 0.656 4.976 4.320 0.000 0.000 0.248 281 K C -1.732 174.468 176.600 -0.666 0.000 0.959 281 K CA -0.566 55.160 56.287 -0.934 0.000 0.855 281 K CB 1.252 32.775 32.500 -1.629 0.000 1.143 281 K HN 0.685 nan 8.250 nan 0.000 0.437 282 L N 4.856 125.795 121.223 -0.472 0.000 2.470 282 L HA 0.288 4.628 4.340 0.000 0.000 0.253 282 L C -0.936 175.879 176.870 -0.091 0.000 1.163 282 L CA -0.917 53.734 54.840 -0.316 0.000 0.932 282 L CB 0.757 42.527 42.059 -0.481 0.000 1.213 282 L HN 0.582 nan 8.230 nan 0.000 0.485 283 H N 4.187 123.148 119.070 -0.181 0.000 2.623 283 H HA 0.331 4.887 4.556 0.000 0.000 0.299 283 H C 0.174 175.441 175.328 -0.102 0.000 1.052 283 H CA -0.530 55.444 56.048 -0.124 0.000 1.231 283 H CB 0.559 30.238 29.762 -0.138 0.000 1.389 283 H HN 0.448 nan 8.280 nan 0.000 0.469 284 N N 2.712 121.273 118.700 -0.232 0.000 2.738 284 N HA -0.162 4.579 4.740 0.000 0.000 0.249 284 N C -0.658 174.740 175.510 -0.188 0.000 1.047 284 N CA 1.218 54.096 53.050 -0.286 0.000 0.707 284 N CB -1.724 36.437 38.487 -0.543 0.000 0.937 284 N HN 0.413 nan 8.380 nan 0.000 0.545 285 V N -3.152 116.739 119.914 -0.039 0.000 2.960 285 V HA 0.953 5.073 4.120 0.000 0.000 0.315 285 V C 0.686 176.858 176.094 0.130 0.000 1.087 285 V CA -0.284 62.026 62.300 0.016 0.000 0.982 285 V CB 2.318 34.163 31.823 0.038 0.000 1.039 285 V HN 0.319 nan 8.190 nan 0.000 0.437 286 T N -0.636 113.993 114.554 0.125 0.000 2.930 286 T HA 0.851 5.201 4.350 0.000 0.000 0.290 286 T C -0.315 174.513 174.700 0.213 0.000 1.052 286 T CA -0.204 62.005 62.100 0.182 0.000 1.017 286 T CB 1.687 70.602 68.868 0.078 0.000 1.137 286 T HN 1.698 nan 8.240 nan 0.000 0.511 287 S N -0.938 114.928 115.700 0.277 0.000 2.567 287 S HA 0.623 5.093 4.470 0.000 0.000 0.270 287 S C 0.679 175.429 174.600 0.250 0.000 1.152 287 S CA -0.151 58.183 58.200 0.224 0.000 0.835 287 S CB 1.028 64.355 63.200 0.213 0.000 1.115 287 S HN 1.359 nan 8.310 nan 0.000 0.459 288 A N 2.214 125.129 122.820 0.158 0.000 2.169 288 A HA 0.393 4.713 4.320 0.000 0.000 0.212 288 A C 0.566 178.237 177.584 0.146 0.000 1.153 288 A CA 0.311 52.456 52.037 0.180 0.000 0.756 288 A CB -0.488 18.568 19.000 0.094 0.000 0.813 288 A HN 0.679 nan 8.150 nan 0.000 0.471 289 L N 0.734 121.983 121.223 0.044 0.000 2.349 289 L HA 0.258 4.598 4.340 0.000 0.000 0.275 289 L C -0.027 176.797 176.870 -0.078 0.000 1.115 289 L CA -0.485 54.292 54.840 -0.106 0.000 0.820 289 L CB 0.735 42.595 42.059 -0.331 0.000 1.135 289 L HN 0.254 nan 8.230 nan 0.000 0.445 290 N N 4.064 122.620 118.700 -0.240 0.000 2.804 290 N HA 0.288 5.028 4.740 0.000 0.000 0.251 290 N C -1.317 174.139 175.510 -0.090 0.000 1.250 290 N CA -0.632 52.236 53.050 -0.303 0.000 0.820 290 N CB 0.579 38.422 38.487 -1.072 0.000 1.156 290 N HN 0.638 nan 8.380 nan 0.000 0.512 291 K N 0.507 120.959 120.400 0.086 0.000 2.512 291 K HA 0.537 4.857 4.320 0.000 0.000 0.263 291 K C -0.907 175.898 176.600 0.341 0.000 0.966 291 K CA -0.978 55.385 56.287 0.127 0.000 0.851 291 K CB 1.014 33.530 32.500 0.026 0.000 1.395 291 K HN -0.028 nan 8.250 nan 0.000 0.440 292 N N 0.305 119.138 118.700 0.221 0.000 2.445 292 N HA 0.246 4.986 4.740 0.000 0.000 0.264 292 N C -0.776 174.902 175.510 0.280 0.000 1.227 292 N CA -0.441 52.727 53.050 0.196 0.000 0.963 292 N CB 1.334 39.832 38.487 0.019 0.000 1.188 292 N HN 0.314 nan 8.380 nan 0.000 0.491 293 V N 1.755 121.793 119.914 0.206 0.000 2.483 293 V HA 0.460 4.580 4.120 0.000 0.000 0.295 293 V C 0.194 176.350 176.094 0.103 0.000 1.035 293 V CA -0.580 61.883 62.300 0.271 0.000 0.896 293 V CB 1.193 33.275 31.823 0.432 0.000 0.986 293 V HN 0.420 nan 8.190 nan 0.000 0.447 294 I N 6.110 126.742 120.570 0.103 0.000 2.436 294 I HA 0.542 4.712 4.170 0.000 0.000 0.289 294 I C -0.730 175.418 176.117 0.052 0.000 1.010 294 I CA -0.383 60.947 61.300 0.050 0.000 1.098 294 I CB 1.742 39.767 38.000 0.042 0.000 1.266 294 I HN 0.344 nan 8.210 nan 0.000 0.434 295 L N 5.165 126.422 121.223 0.057 0.000 2.327 295 L HA 0.559 4.899 4.340 0.000 0.000 0.258 295 L C -0.470 176.428 176.870 0.047 0.000 1.024 295 L CA -1.017 53.851 54.840 0.047 0.000 0.825 295 L CB 2.097 44.211 42.059 0.092 0.000 1.386 295 L HN 0.494 nan 8.230 nan 0.000 0.417 296 N N 0.138 118.855 118.700 0.029 0.000 2.509 296 N HA 0.360 5.100 4.740 0.000 0.000 0.287 296 N C -0.481 175.063 175.510 0.056 0.000 1.121 296 N CA -0.301 52.773 53.050 0.041 0.000 0.977 296 N CB 1.789 40.290 38.487 0.024 0.000 1.167 296 N HN 0.642 nan 8.380 nan 0.000 0.476 297 T N -1.269 113.319 114.554 0.056 0.000 2.874 297 T HA 0.517 4.867 4.350 0.000 0.000 0.281 297 T C 0.689 175.421 174.700 0.053 0.000 0.994 297 T CA -0.716 61.417 62.100 0.056 0.000 1.015 297 T CB 0.768 69.660 68.868 0.040 0.000 1.028 297 T HN 0.179 nan 8.240 nan 0.000 0.523 298 I N 0.907 121.510 120.570 0.055 0.000 2.783 298 I HA 0.635 4.805 4.170 0.000 0.000 0.312 298 I C 0.479 176.617 176.117 0.034 0.000 0.988 298 I CA -0.608 60.724 61.300 0.052 0.000 1.182 298 I CB 1.155 39.192 38.000 0.061 0.000 1.368 298 I HN 0.976 nan 8.210 nan 0.000 0.511 299 K N 0.000 120.419 120.400 0.031 0.000 2.780 299 K HA 0.000 4.320 4.320 0.000 0.000 0.191 299 K CA 0.000 56.300 56.287 0.022 0.000 0.838 299 K CB 0.000 32.509 32.500 0.015 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543