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 1y3t_1_B DATA FIRST_RESID 5 DATA SEQUENCE CTHSLPKEKM PYLLRSGEGE RYLFGRQVAT VMANGRSTGD LFEIVLLSGG DATA SEQUENCE KGDAFPLHVH KDTHEGILVL DGKLELTLDG ERYLLISGDY ANIPAGTPHS DATA SEQUENCE YRMQSHRTRL VSYTMKGNVA HLYSVIGNPY DHAEHPPYAS EEVSNERFAE DATA SEQUENCE AAAVATIVFL DEAKPACSAK LAELTELPDG AVPYVLESGE GDRLLTGDQL DATA SEQUENCE HRIVAAQKNT DGQFIVVSSE GPKGDRIVDH YHEYHTETFY CLEGQMTMWT DATA SEQUENCE DGQEIQLNPG DFLHVPANTV HSYRLDSHYT KMVGVLVPGL FEPFFRTLGD DATA SEQUENCE PYEGHIFPCK PQALRFDRIL QNIEALDLKV 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 175.069 174.990 0.131 0.000 1.270 5 C CA 0.000 59.091 59.018 0.122 0.000 1.963 5 C CB 0.000 27.799 27.740 0.098 0.000 2.134 6 T N -1.484 113.145 114.554 0.125 0.000 2.990 6 T HA 0.520 4.871 4.350 0.001 0.000 0.249 6 T C 0.255 174.809 174.700 -0.244 0.000 1.039 6 T CA 1.057 63.197 62.100 0.066 0.000 1.036 6 T CB -0.023 68.975 68.868 0.216 0.000 0.994 6 T HN 0.713 nan 8.240 nan 0.000 0.489 7 H N -0.768 118.334 119.070 0.053 0.000 3.016 7 H HA 0.670 5.227 4.556 0.001 0.000 0.362 7 H C -0.399 174.933 175.328 0.006 0.000 1.233 7 H CA -0.411 55.659 56.048 0.036 0.000 1.124 7 H CB 1.722 31.495 29.762 0.018 0.000 1.850 7 H HN 0.235 nan 8.280 nan 0.000 0.549 8 S N 0.234 115.977 115.700 0.071 0.000 3.377 8 S HA -0.200 4.271 4.470 0.001 0.000 0.846 8 S C -0.918 173.626 174.600 -0.092 0.000 1.142 8 S CA -0.365 57.840 58.200 0.008 0.000 1.051 8 S CB -0.151 63.053 63.200 0.007 0.000 0.704 8 S HN 0.639 nan 8.310 nan 0.000 0.286 9 L N 5.789 126.916 121.223 -0.159 0.000 2.302 9 L HA 0.494 4.835 4.340 0.001 0.000 0.285 9 L C -2.049 174.627 176.870 -0.323 0.000 1.090 9 L CA -1.347 53.300 54.840 -0.321 0.000 0.866 9 L CB 0.572 42.510 42.059 -0.202 0.000 1.244 9 L HN 0.398 nan 8.230 nan 0.000 0.435 10 P HA 0.152 nan 4.420 nan 0.000 0.271 10 P C -0.457 176.733 177.300 -0.184 0.000 1.218 10 P CA -0.110 62.826 63.100 -0.275 0.000 0.780 10 P CB 0.635 32.163 31.700 -0.287 0.000 0.901 11 K N 0.173 120.514 120.400 -0.098 0.000 2.417 11 K HA 0.077 4.398 4.320 0.001 0.000 0.196 11 K C 0.499 177.081 176.600 -0.030 0.000 1.023 11 K CA 0.186 56.439 56.287 -0.056 0.000 1.122 11 K CB 0.140 32.618 32.500 -0.037 0.000 0.850 11 K HN 0.584 nan 8.250 nan 0.000 0.521 12 E N -0.269 119.916 120.200 -0.025 0.000 2.392 12 E HA 0.258 4.608 4.350 0.001 0.000 0.269 12 E C -1.072 175.558 176.600 0.050 0.000 0.924 12 E CA -1.278 55.129 56.400 0.012 0.000 0.784 12 E CB 1.115 30.826 29.700 0.019 0.000 1.292 12 E HN -0.188 nan 8.360 nan 0.000 0.447 13 K N 2.285 122.739 120.400 0.090 0.000 2.430 13 K HA 0.081 4.402 4.320 0.001 0.000 0.280 13 K C -0.533 176.183 176.600 0.193 0.000 1.063 13 K CA 0.567 56.961 56.287 0.178 0.000 1.071 13 K CB -0.069 32.516 32.500 0.143 0.000 0.899 13 K HN 0.649 nan 8.250 nan 0.000 0.473 14 M N 2.048 121.833 119.600 0.308 0.000 2.949 14 M HA 0.457 4.937 4.480 0.001 0.000 0.270 14 M C -2.917 173.641 176.300 0.430 0.000 1.221 14 M CA -2.333 53.129 55.300 0.269 0.000 0.818 14 M CB 1.863 34.563 32.600 0.166 0.000 1.635 14 M HN 0.129 nan 8.290 nan 0.000 0.492 15 P HA 0.365 nan 4.420 nan 0.000 0.271 15 P C -1.856 175.621 177.300 0.294 0.000 1.216 15 P CA 0.253 63.523 63.100 0.283 0.000 0.776 15 P CB 0.092 31.875 31.700 0.138 0.000 0.881 16 Y N 0.988 121.342 120.300 0.089 0.000 2.725 16 Y HA 0.769 5.320 4.550 0.001 0.000 0.333 16 Y C -2.184 173.728 175.900 0.021 0.000 1.242 16 Y CA -1.676 56.435 58.100 0.018 0.000 1.059 16 Y CB 0.775 39.214 38.460 -0.036 0.000 1.306 16 Y HN 0.249 nan 8.280 nan 0.000 0.454 17 L N 2.337 123.698 121.223 0.230 0.000 2.410 17 L HA 0.770 5.111 4.340 0.001 0.000 0.270 17 L C -2.055 174.938 176.870 0.205 0.000 0.983 17 L CA -0.779 54.128 54.840 0.112 0.000 0.822 17 L CB 1.930 43.995 42.059 0.009 0.000 1.285 17 L HN 0.777 nan 8.230 nan 0.000 0.409 18 L N 5.009 126.390 121.223 0.263 0.000 2.385 18 L HA 0.624 4.965 4.340 0.001 0.000 0.273 18 L C -0.344 176.609 176.870 0.138 0.000 0.990 18 L CA -1.004 53.957 54.840 0.201 0.000 0.821 18 L CB 1.747 44.008 42.059 0.337 0.000 1.279 18 L HN 0.587 nan 8.230 nan 0.000 0.412 19 R N 1.166 121.681 120.500 0.025 0.000 2.531 19 R HA 0.210 4.551 4.340 0.001 0.000 0.273 19 R C 0.169 176.515 176.300 0.076 0.000 1.070 19 R CA -0.523 55.596 56.100 0.030 0.000 1.112 19 R CB 1.386 31.678 30.300 -0.012 0.000 1.049 19 R HN 0.630 nan 8.270 nan 0.000 0.508 20 S N 0.477 116.223 115.700 0.076 0.000 2.546 20 S HA 0.217 4.688 4.470 0.001 0.000 0.290 20 S C 1.115 175.762 174.600 0.078 0.000 1.262 20 S CA 1.086 59.340 58.200 0.091 0.000 1.083 20 S CB -0.265 62.972 63.200 0.061 0.000 0.859 20 S HN 0.791 nan 8.310 nan 0.000 0.495 21 G N 3.506 112.356 108.800 0.084 0.000 2.176 21 G HA2 -0.173 3.788 3.960 0.001 0.000 0.232 21 G HA3 -0.173 3.788 3.960 0.001 0.000 0.232 21 G C -0.169 174.761 174.900 0.050 0.000 0.986 21 G CA 0.186 45.326 45.100 0.067 0.000 0.643 21 G HN 0.716 nan 8.290 nan 0.000 0.522 22 E N -0.187 120.046 120.200 0.055 0.000 2.254 22 E HA 0.620 4.971 4.350 0.001 0.000 0.261 22 E C 0.711 177.333 176.600 0.037 0.000 1.051 22 E CA -0.144 56.280 56.400 0.040 0.000 0.902 22 E CB 1.672 31.396 29.700 0.041 0.000 1.168 22 E HN 1.427 nan 8.360 nan 0.000 0.423 23 G N 0.719 109.529 108.800 0.016 0.000 2.422 23 G HA2 -0.162 3.798 3.960 0.001 0.000 0.607 23 G HA3 -0.162 3.798 3.960 0.001 0.000 0.607 23 G C -1.212 173.662 174.900 -0.043 0.000 1.270 23 G CA -0.956 44.141 45.100 -0.006 0.000 0.992 23 G HN 0.483 nan 8.290 nan 0.000 0.499 24 E N 0.878 121.050 120.200 -0.046 0.000 2.105 24 E HA 0.373 4.724 4.350 0.001 0.000 0.285 24 E C 0.389 176.847 176.600 -0.236 0.000 1.055 24 E CA -0.176 56.147 56.400 -0.129 0.000 0.843 24 E CB 0.710 30.419 29.700 0.015 0.000 1.067 24 E HN 0.401 nan 8.360 nan 0.000 0.398 25 R N 2.890 123.179 120.500 -0.353 0.000 2.312 25 R HA 0.394 4.735 4.340 0.001 0.000 0.311 25 R C -0.906 175.065 176.300 -0.549 0.000 1.004 25 R CA -0.399 55.538 56.100 -0.272 0.000 0.902 25 R CB 0.844 31.124 30.300 -0.034 0.000 1.073 25 R HN 0.462 nan 8.270 nan 0.000 0.457 26 Y N 1.780 122.198 120.300 0.196 0.000 2.442 26 Y HA 0.340 4.891 4.550 0.001 0.000 0.344 26 Y C -0.576 175.452 175.900 0.212 0.000 0.976 26 Y CA -1.168 57.062 58.100 0.218 0.000 1.040 26 Y CB 1.811 40.414 38.460 0.239 0.000 1.228 26 Y HN 0.363 nan 8.280 nan 0.000 0.451 27 L N 5.569 126.920 121.223 0.212 0.000 2.282 27 L HA 0.631 4.972 4.340 0.001 0.000 0.288 27 L C -1.293 175.697 176.870 0.200 0.000 1.033 27 L CA -0.661 54.150 54.840 -0.049 0.000 0.807 27 L CB 0.168 41.912 42.059 -0.525 0.000 1.209 27 L HN 0.490 nan 8.230 nan 0.000 0.423 28 F N 4.271 124.248 119.950 0.045 0.000 2.577 28 F HA 0.843 5.371 4.527 0.001 0.000 0.344 28 F C 0.514 176.341 175.800 0.045 0.000 1.145 28 F CA -0.110 57.929 58.000 0.064 0.000 0.996 28 F CB 0.620 39.698 39.000 0.130 0.000 1.248 28 F HN 0.901 nan 8.300 nan 0.000 0.447 29 G N 3.813 112.631 108.800 0.031 0.000 2.556 29 G HA2 -0.393 3.568 3.960 0.001 0.000 0.283 29 G HA3 -0.393 3.568 3.960 0.001 0.000 0.283 29 G C 0.709 175.536 174.900 -0.122 0.000 1.177 29 G CA 0.514 45.586 45.100 -0.046 0.000 0.978 29 G HN 1.022 nan 8.290 nan 0.000 0.554 30 R N 0.939 121.364 120.500 -0.126 0.000 2.276 30 R HA 0.194 4.534 4.340 0.001 0.000 0.196 30 R C 1.284 177.478 176.300 -0.177 0.000 0.961 30 R CA 0.808 56.838 56.100 -0.116 0.000 1.024 30 R CB -0.111 30.193 30.300 0.005 0.000 0.940 30 R HN 0.645 nan 8.270 nan 0.000 0.480 31 Q N 0.343 119.917 119.800 -0.377 0.000 2.299 31 Q HA 0.242 4.583 4.340 0.001 0.000 0.246 31 Q C -1.088 174.634 176.000 -0.462 0.000 0.935 31 Q CA -0.279 55.234 55.803 -0.485 0.000 0.887 31 Q CB 2.351 30.549 28.738 -0.900 0.000 1.223 31 Q HN -0.023 nan 8.270 nan 0.000 0.439 32 V N 1.549 121.371 119.914 -0.153 0.000 2.407 32 V HA 0.496 4.617 4.120 0.001 0.000 0.291 32 V C -0.574 175.613 176.094 0.155 0.000 1.018 32 V CA -0.737 61.580 62.300 0.029 0.000 0.842 32 V CB 1.422 33.290 31.823 0.076 0.000 0.996 32 V HN 0.821 nan 8.190 nan 0.000 0.426 33 A N 3.445 126.449 122.820 0.308 0.000 2.274 33 A HA 0.737 5.058 4.320 0.001 0.000 0.309 33 A C 0.220 177.877 177.584 0.121 0.000 1.226 33 A CA -0.331 51.817 52.037 0.185 0.000 0.853 33 A CB 0.519 19.571 19.000 0.086 0.000 1.146 33 A HN 0.716 nan 8.150 nan 0.000 0.518 34 T N 2.871 117.440 114.554 0.024 0.000 2.821 34 T HA 0.385 4.735 4.350 0.001 0.000 0.307 34 T C -0.203 174.480 174.700 -0.029 0.000 1.034 34 T CA -0.254 61.853 62.100 0.012 0.000 0.953 34 T CB 0.728 69.604 68.868 0.014 0.000 0.968 34 T HN 0.383 nan 8.240 nan 0.000 0.462 35 V N 5.970 125.894 119.914 0.017 0.000 2.427 35 V HA 0.175 4.296 4.120 0.001 0.000 0.268 35 V C 1.049 177.128 176.094 -0.025 0.000 1.046 35 V CA 0.039 62.344 62.300 0.008 0.000 0.970 35 V CB 0.458 32.355 31.823 0.123 0.000 1.001 35 V HN 0.951 nan 8.190 nan 0.000 0.476 36 M N 3.518 123.057 119.600 -0.101 0.000 2.514 36 M HA 0.486 4.967 4.480 0.001 0.000 0.258 36 M C 0.550 176.830 176.300 -0.033 0.000 1.159 36 M CA 0.459 55.653 55.300 -0.176 0.000 1.116 36 M CB 0.603 32.857 32.600 -0.576 0.000 1.333 36 M HN 0.638 nan 8.290 nan 0.000 0.487 37 A N 1.838 124.662 122.820 0.006 0.000 2.540 37 A HA 0.660 4.980 4.320 0.001 0.000 0.297 37 A C -1.412 176.195 177.584 0.038 0.000 1.056 37 A CA -0.882 51.227 52.037 0.119 0.000 0.700 37 A CB 1.097 20.253 19.000 0.259 0.000 1.280 37 A HN 0.397 nan 8.150 nan 0.000 0.398 38 N N 0.232 118.932 118.700 -0.000 0.000 2.972 38 N HA 0.562 5.303 4.740 0.001 0.000 0.262 38 N C 0.965 176.446 175.510 -0.049 0.000 1.478 38 N CA -0.153 52.894 53.050 -0.006 0.000 0.841 38 N CB 0.398 38.909 38.487 0.041 0.000 1.512 38 N HN 0.712 nan 8.380 nan 0.000 0.548 39 G N -0.160 108.629 108.800 -0.018 0.000 2.450 39 G HA2 -0.259 3.702 3.960 0.001 0.000 0.220 39 G HA3 -0.259 3.702 3.960 0.001 0.000 0.220 39 G C 1.213 176.107 174.900 -0.010 0.000 1.130 39 G CA 0.603 45.688 45.100 -0.024 0.000 0.760 39 G HN 0.543 nan 8.290 nan 0.000 0.557 40 R N 0.554 121.054 120.500 0.000 0.000 2.073 40 R HA -0.086 4.254 4.340 0.001 0.000 0.234 40 R C 3.093 179.395 176.300 0.003 0.000 1.134 40 R CA 1.721 57.821 56.100 -0.000 0.000 0.952 40 R CB -0.444 29.850 30.300 -0.010 0.000 0.850 40 R HN 0.540 nan 8.270 nan 0.000 0.433 41 S N -0.206 115.486 115.700 -0.013 0.000 2.453 41 S HA -0.082 4.389 4.470 0.001 0.000 0.231 41 S C 1.847 176.573 174.600 0.211 0.000 1.005 41 S CA 1.348 59.551 58.200 0.005 0.000 0.949 41 S CB -0.066 63.054 63.200 -0.133 0.000 0.774 41 S HN 0.446 nan 8.310 nan 0.000 0.510 42 T N -3.328 111.296 114.554 0.116 0.000 3.023 42 T HA 0.500 4.851 4.350 0.001 0.000 0.253 42 T C 1.365 176.086 174.700 0.036 0.000 1.038 42 T CA 0.502 62.654 62.100 0.088 0.000 0.962 42 T CB -0.090 68.489 68.868 -0.482 0.000 1.018 42 T HN 1.248 nan 8.240 nan 0.000 0.521 43 G N 2.106 110.930 108.800 0.041 0.000 2.212 43 G HA2 -0.181 3.779 3.960 0.001 0.000 0.255 43 G HA3 -0.181 3.779 3.960 0.001 0.000 0.255 43 G C 0.056 174.970 174.900 0.024 0.000 1.062 43 G CA 0.024 45.146 45.100 0.038 0.000 0.815 43 G HN 0.492 nan 8.290 nan 0.000 0.497 44 D N -2.100 118.300 120.400 -0.000 0.000 3.012 44 D HA -0.196 4.445 4.640 0.001 0.000 0.222 44 D C 1.822 178.138 176.300 0.028 0.000 1.167 44 D CA 1.394 55.399 54.000 0.009 0.000 0.854 44 D CB -1.144 39.672 40.800 0.028 0.000 1.107 44 D HN 0.577 nan 8.370 nan 0.000 0.421 45 L N -1.234 119.994 121.223 0.010 0.000 2.127 45 L HA 0.074 4.414 4.340 0.001 0.000 0.203 45 L C 1.065 178.072 176.870 0.228 0.000 1.080 45 L CA 1.018 55.945 54.840 0.146 0.000 0.768 45 L CB -0.023 42.205 42.059 0.283 0.000 0.924 45 L HN 0.216 nan 8.230 nan 0.000 0.444 46 F N -2.890 117.100 119.950 0.066 0.000 2.878 46 F HA 0.510 5.038 4.527 0.001 0.000 0.322 46 F C -1.476 174.364 175.800 0.068 0.000 1.154 46 F CA -1.452 56.567 58.000 0.032 0.000 0.896 46 F CB 0.885 39.880 39.000 -0.008 0.000 1.313 46 F HN -0.235 nan 8.300 nan 0.000 0.451 47 E N 1.433 121.745 120.200 0.188 0.000 2.393 47 E HA 0.797 5.148 4.350 0.001 0.000 0.273 47 E C -1.563 175.190 176.600 0.254 0.000 0.918 47 E CA -1.041 55.436 56.400 0.129 0.000 0.773 47 E CB 3.449 33.190 29.700 0.070 0.000 1.275 47 E HN 0.619 nan 8.360 nan 0.000 0.451 48 I N 1.426 122.098 120.570 0.170 0.000 2.571 48 I HA 0.336 4.507 4.170 0.001 0.000 0.289 48 I C -1.266 174.810 176.117 -0.068 0.000 1.115 48 I CA -0.958 60.393 61.300 0.086 0.000 1.045 48 I CB 2.076 40.133 38.000 0.095 0.000 1.238 48 I HN 0.187 nan 8.210 nan 0.000 0.424 49 V N 6.297 126.132 119.914 -0.131 0.000 2.531 49 V HA 0.398 4.518 4.120 0.001 0.000 0.301 49 V C -0.438 175.519 176.094 -0.229 0.000 1.034 49 V CA -0.666 61.522 62.300 -0.188 0.000 0.865 49 V CB 2.173 33.845 31.823 -0.252 0.000 0.995 49 V HN 0.494 nan 8.190 nan 0.000 0.424 50 L N 6.455 127.563 121.223 -0.192 0.000 2.312 50 L HA 0.683 5.024 4.340 0.001 0.000 0.281 50 L C -0.901 175.907 176.870 -0.104 0.000 1.070 50 L CA 0.379 55.127 54.840 -0.153 0.000 0.805 50 L CB 0.907 42.911 42.059 -0.091 0.000 1.174 50 L HN 0.583 nan 8.230 nan 0.000 0.434 51 L N 5.094 126.263 121.223 -0.090 0.000 2.385 51 L HA 0.707 5.048 4.340 0.001 0.000 0.273 51 L C -0.317 176.534 176.870 -0.030 0.000 0.990 51 L CA -0.286 54.538 54.840 -0.025 0.000 0.821 51 L CB 1.986 44.047 42.059 0.004 0.000 1.279 51 L HN 0.804 nan 8.230 nan 0.000 0.412 52 S N 1.189 116.895 115.700 0.012 0.000 2.667 52 S HA 1.035 5.506 4.470 0.001 0.000 0.292 52 S C -0.432 174.170 174.600 0.004 0.000 1.126 52 S CA -0.128 58.069 58.200 -0.004 0.000 0.881 52 S CB 2.653 65.870 63.200 0.028 0.000 1.132 52 S HN 0.975 nan 8.310 nan 0.000 0.492 53 G N -0.585 108.184 108.800 -0.052 0.000 2.335 53 G HA2 0.600 4.561 3.960 0.001 0.000 0.291 53 G HA3 0.600 4.561 3.960 0.001 0.000 0.291 53 G C -0.376 174.331 174.900 -0.322 0.000 1.261 53 G CA -0.176 44.874 45.100 -0.083 0.000 0.871 53 G HN 1.319 nan 8.290 nan 0.000 0.491 54 G N -1.005 107.633 108.800 -0.270 0.000 3.075 54 G HA2 0.593 4.554 3.960 0.001 0.000 0.253 54 G HA3 0.593 4.554 3.960 0.001 0.000 0.253 54 G C -0.647 174.126 174.900 -0.211 0.000 1.353 54 G CA -0.540 44.371 45.100 -0.316 0.000 1.051 54 G HN 0.614 nan 8.290 nan 0.000 0.553 55 K N -0.408 119.812 120.400 -0.300 0.000 2.349 55 K HA 0.454 4.774 4.320 0.001 0.000 0.288 55 K C 1.016 177.537 176.600 -0.131 0.000 1.058 55 K CA 0.851 56.957 56.287 -0.301 0.000 0.953 55 K CB 0.301 32.467 32.500 -0.558 0.000 0.997 55 K HN 1.192 nan 8.250 nan 0.000 0.477 56 G N 3.204 111.962 108.800 -0.071 0.000 2.213 56 G HA2 -0.200 3.760 3.960 0.001 0.000 0.236 56 G HA3 -0.200 3.760 3.960 0.001 0.000 0.236 56 G C -0.535 174.374 174.900 0.015 0.000 0.991 56 G CA -0.017 45.073 45.100 -0.016 0.000 0.629 56 G HN 0.707 nan 8.290 nan 0.000 0.517 57 D N 1.479 121.891 120.400 0.021 0.000 2.424 57 D HA 0.594 5.235 4.640 0.001 0.000 0.244 57 D C 0.595 176.979 176.300 0.139 0.000 1.134 57 D CA 1.245 55.281 54.000 0.059 0.000 0.881 57 D CB 1.425 42.251 40.800 0.042 0.000 1.191 57 D HN 0.871 nan 8.370 nan 0.000 0.445 58 A N 1.944 124.820 122.820 0.093 0.000 2.469 58 A HA 0.705 5.026 4.320 0.001 0.000 0.299 58 A C -1.462 176.066 177.584 -0.093 0.000 1.098 58 A CA -0.753 51.301 52.037 0.028 0.000 0.737 58 A CB 1.326 20.315 19.000 -0.018 0.000 1.312 58 A HN 0.439 nan 8.150 nan 0.000 0.414 59 F N 2.128 121.709 119.950 -0.614 0.000 2.520 59 F HA 0.642 5.170 4.527 0.001 0.000 0.322 59 F C -2.189 173.378 175.800 -0.388 0.000 1.103 59 F CA -2.116 55.547 58.000 -0.562 0.000 0.926 59 F CB 2.499 40.866 39.000 -1.055 0.000 1.154 59 F HN 0.372 nan 8.300 nan 0.000 0.453 60 P HA 0.075 nan 4.420 nan 0.000 0.271 60 P C -0.607 176.716 177.300 0.038 0.000 1.216 60 P CA -0.273 62.745 63.100 -0.137 0.000 0.776 60 P CB 1.143 32.732 31.700 -0.184 0.000 0.881 61 L N 4.718 125.931 121.223 -0.017 0.000 2.615 61 L HA 0.035 4.376 4.340 0.001 0.000 0.284 61 L C 0.675 177.650 176.870 0.175 0.000 1.237 61 L CA 1.230 56.066 54.840 -0.006 0.000 0.905 61 L CB -0.628 41.431 42.059 -0.001 0.000 1.149 61 L HN 0.676 nan 8.230 nan 0.000 0.499 62 H N 2.159 121.251 119.070 0.037 0.000 2.950 62 H HA 0.622 5.178 4.556 0.001 0.000 0.307 62 H C -1.997 173.464 175.328 0.221 0.000 1.403 62 H CA -1.246 54.872 56.048 0.117 0.000 1.145 62 H CB 1.189 31.015 29.762 0.106 0.000 1.844 62 H HN 0.486 nan 8.280 nan 0.000 0.515 63 V N 1.684 121.836 119.914 0.396 0.000 2.876 63 V HA 0.353 4.473 4.120 0.001 0.000 0.312 63 V C -0.953 175.267 176.094 0.212 0.000 1.085 63 V CA -0.536 61.929 62.300 0.276 0.000 0.945 63 V CB 2.167 34.098 31.823 0.180 0.000 1.017 63 V HN 0.870 nan 8.190 nan 0.000 0.428 64 H N 4.145 123.278 119.070 0.105 0.000 2.489 64 H HA 0.383 4.940 4.556 0.001 0.000 0.343 64 H C 0.112 175.440 175.328 -0.001 0.000 1.086 64 H CA -0.715 55.353 56.048 0.033 0.000 1.198 64 H CB 2.465 32.228 29.762 0.002 0.000 1.490 64 H HN 0.551 nan 8.280 nan 0.000 0.504 65 K N 1.167 121.636 120.400 0.115 0.000 2.025 65 K HA -0.119 4.201 4.320 0.001 0.000 0.207 65 K C 0.817 177.419 176.600 0.003 0.000 1.049 65 K CA 1.194 57.512 56.287 0.051 0.000 0.933 65 K CB 0.295 32.813 32.500 0.029 0.000 0.714 65 K HN 0.514 nan 8.250 nan 0.000 0.438 66 D N -0.194 120.192 120.400 -0.023 0.000 2.440 66 D HA 0.068 4.708 4.640 0.001 0.000 0.216 66 D C -0.884 175.322 176.300 -0.158 0.000 1.150 66 D CA 0.311 54.265 54.000 -0.078 0.000 0.832 66 D CB 0.770 41.541 40.800 -0.049 0.000 0.992 66 D HN 0.046 nan 8.370 nan 0.000 0.502 67 T N -0.216 114.225 114.554 -0.188 0.000 2.847 67 T HA 0.267 4.618 4.350 0.001 0.000 0.291 67 T C -0.489 174.036 174.700 -0.293 0.000 0.998 67 T CA -0.530 61.414 62.100 -0.260 0.000 0.967 67 T CB 1.206 69.910 68.868 -0.274 0.000 0.954 67 T HN 0.034 nan 8.240 nan 0.000 0.441 68 H N 1.906 120.943 119.070 -0.054 0.000 2.803 68 H HA 0.328 4.884 4.556 0.001 0.000 0.330 68 H C 0.399 175.691 175.328 -0.059 0.000 1.057 68 H CA -0.093 55.966 56.048 0.019 0.000 1.458 68 H CB 0.915 30.819 29.762 0.237 0.000 1.470 68 H HN 0.567 nan 8.280 nan 0.000 0.560 69 E N 2.487 122.720 120.200 0.056 0.000 2.244 69 E HA 0.573 4.923 4.350 0.001 0.000 0.266 69 E C -0.786 175.862 176.600 0.080 0.000 0.914 69 E CA -1.167 55.211 56.400 -0.037 0.000 0.794 69 E CB 1.628 31.256 29.700 -0.120 0.000 1.210 69 E HN 0.724 nan 8.360 nan 0.000 0.414 70 G N 2.568 111.413 108.800 0.074 0.000 2.620 70 G HA2 0.600 4.561 3.960 0.001 0.000 0.301 70 G HA3 0.600 4.561 3.960 0.001 0.000 0.301 70 G C -1.238 173.615 174.900 -0.078 0.000 1.347 70 G CA -0.598 44.551 45.100 0.083 0.000 0.971 70 G HN 0.496 nan 8.290 nan 0.000 0.488 71 I N 1.902 122.277 120.570 -0.324 0.000 2.418 71 I HA 0.365 4.536 4.170 0.001 0.000 0.287 71 I C -0.793 175.167 176.117 -0.261 0.000 1.008 71 I CA -0.699 60.416 61.300 -0.309 0.000 1.104 71 I CB 2.073 39.911 38.000 -0.269 0.000 1.264 71 I HN 0.122 nan 8.210 nan 0.000 0.438 72 L N 7.659 128.796 121.223 -0.145 0.000 2.305 72 L HA 0.529 4.870 4.340 0.001 0.000 0.284 72 L C -0.687 176.152 176.870 -0.051 0.000 1.013 72 L CA -0.664 54.189 54.840 0.023 0.000 0.819 72 L CB 1.870 44.028 42.059 0.165 0.000 1.227 72 L HN 0.272 nan 8.230 nan 0.000 0.417 73 V N 6.251 126.146 119.914 -0.032 0.000 2.583 73 V HA 0.122 4.242 4.120 0.001 0.000 0.287 73 V C 1.008 177.109 176.094 0.012 0.000 1.051 73 V CA 0.036 62.308 62.300 -0.046 0.000 1.010 73 V CB 1.718 33.508 31.823 -0.054 0.000 0.988 73 V HN 0.798 nan 8.190 nan 0.000 0.478 74 L N 2.294 123.522 121.223 0.008 0.000 2.445 74 L HA 0.412 4.753 4.340 0.001 0.000 0.207 74 L C 0.256 177.147 176.870 0.035 0.000 1.053 74 L CA 0.567 55.438 54.840 0.052 0.000 0.841 74 L CB 0.313 42.420 42.059 0.080 0.000 1.074 74 L HN 0.603 nan 8.230 nan 0.000 0.479 75 D N -1.027 119.376 120.400 0.006 0.000 2.602 75 D HA 0.451 5.092 4.640 0.001 0.000 0.236 75 D C -0.246 176.042 176.300 -0.019 0.000 1.209 75 D CA 0.462 54.463 54.000 0.002 0.000 0.831 75 D CB 2.764 43.567 40.800 0.006 0.000 1.478 75 D HN 0.138 nan 8.370 nan 0.000 0.438 76 G N 1.257 110.050 108.800 -0.011 0.000 2.645 76 G HA2 -0.257 3.703 3.960 0.001 0.000 0.246 76 G HA3 -0.257 3.703 3.960 0.001 0.000 0.246 76 G C -0.663 174.225 174.900 -0.020 0.000 1.322 76 G CA -0.397 44.694 45.100 -0.016 0.000 0.898 76 G HN 0.515 nan 8.290 nan 0.000 0.573 77 K N -0.470 119.916 120.400 -0.024 0.000 2.183 77 K HA 0.613 4.934 4.320 0.001 0.000 0.274 77 K C -0.567 176.012 176.600 -0.035 0.000 1.009 77 K CA -0.657 55.618 56.287 -0.019 0.000 0.888 77 K CB 1.925 34.421 32.500 -0.006 0.000 1.078 77 K HN 0.486 nan 8.250 nan 0.000 0.459 78 L N 2.613 123.815 121.223 -0.034 0.000 2.319 78 L HA 0.263 4.603 4.340 0.001 0.000 0.281 78 L C -0.782 176.095 176.870 0.011 0.000 1.005 78 L CA -0.173 54.641 54.840 -0.043 0.000 0.828 78 L CB 1.444 43.435 42.059 -0.113 0.000 1.227 78 L HN 0.545 nan 8.230 nan 0.000 0.415 79 E N 4.275 124.504 120.200 0.048 0.000 2.259 79 E HA 0.346 4.696 4.350 0.001 0.000 0.281 79 E C -1.246 175.421 176.600 0.112 0.000 1.037 79 E CA -0.275 56.172 56.400 0.079 0.000 0.854 79 E CB 1.328 31.069 29.700 0.068 0.000 1.051 79 E HN 0.433 nan 8.360 nan 0.000 0.409 80 L N 3.442 124.742 121.223 0.128 0.000 2.343 80 L HA 0.317 4.658 4.340 0.001 0.000 0.278 80 L C -0.800 176.178 176.870 0.181 0.000 0.996 80 L CA -0.162 54.760 54.840 0.137 0.000 0.831 80 L CB 1.941 44.042 42.059 0.071 0.000 1.232 80 L HN 0.314 nan 8.230 nan 0.000 0.413 81 T N 6.199 120.821 114.554 0.113 0.000 2.743 81 T HA 0.583 4.934 4.350 0.001 0.000 0.293 81 T C -0.891 173.883 174.700 0.123 0.000 0.945 81 T CA 0.018 62.179 62.100 0.102 0.000 1.030 81 T CB 0.655 69.540 68.868 0.029 0.000 0.912 81 T HN 0.446 nan 8.240 nan 0.000 0.483 82 L N 4.424 125.764 121.223 0.197 0.000 2.504 82 L HA 0.421 4.762 4.340 0.001 0.000 0.265 82 L C -0.488 176.494 176.870 0.186 0.000 0.975 82 L CA -0.102 54.856 54.840 0.198 0.000 0.864 82 L CB 1.255 43.433 42.059 0.199 0.000 1.212 82 L HN 0.569 nan 8.230 nan 0.000 0.416 83 D N 4.384 124.869 120.400 0.141 0.000 2.697 83 D HA -0.163 4.478 4.640 0.001 0.000 0.238 83 D C 1.278 177.630 176.300 0.085 0.000 1.152 83 D CA 1.861 55.928 54.000 0.111 0.000 0.666 83 D CB -0.747 40.120 40.800 0.113 0.000 1.037 83 D HN 1.267 nan 8.370 nan 0.000 0.423 84 G N -0.391 108.449 108.800 0.066 0.000 2.228 84 G HA2 -0.346 3.614 3.960 0.001 0.000 0.270 84 G HA3 -0.346 3.614 3.960 0.001 0.000 0.270 84 G C 0.144 175.049 174.900 0.008 0.000 0.976 84 G CA 0.818 45.938 45.100 0.032 0.000 0.636 84 G HN 0.495 nan 8.290 nan 0.000 0.542 85 E N 0.162 120.377 120.200 0.024 0.000 2.231 85 E HA 0.519 4.869 4.350 0.001 0.000 0.277 85 E C 0.281 176.824 176.600 -0.096 0.000 0.999 85 E CA -0.685 55.662 56.400 -0.088 0.000 0.827 85 E CB 1.218 30.837 29.700 -0.136 0.000 1.101 85 E HN 0.337 nan 8.360 nan 0.000 0.393 86 R N 2.471 122.834 120.500 -0.229 0.000 2.338 86 R HA 0.357 4.697 4.340 0.001 0.000 0.317 86 R C -1.027 175.127 176.300 -0.244 0.000 0.968 86 R CA -0.453 55.574 56.100 -0.122 0.000 0.849 86 R CB 0.629 30.886 30.300 -0.072 0.000 1.128 86 R HN 0.457 nan 8.270 nan 0.000 0.448 87 Y N 2.081 122.385 120.300 0.007 0.000 2.562 87 Y HA 0.391 4.941 4.550 0.001 0.000 0.343 87 Y C -0.344 175.558 175.900 0.004 0.000 1.025 87 Y CA -1.011 57.093 58.100 0.007 0.000 1.082 87 Y CB 1.661 40.125 38.460 0.006 0.000 1.264 87 Y HN 0.367 nan 8.280 nan 0.000 0.478 88 L N 3.811 125.144 121.223 0.183 0.000 2.301 88 L HA 0.479 4.819 4.340 0.001 0.000 0.278 88 L C -1.427 175.494 176.870 0.084 0.000 1.022 88 L CA -0.249 54.654 54.840 0.104 0.000 0.854 88 L CB -0.016 42.081 42.059 0.062 0.000 1.226 88 L HN 0.441 nan 8.230 nan 0.000 0.429 89 L N 5.681 126.934 121.223 0.050 0.000 2.334 89 L HA 0.569 4.910 4.340 0.001 0.000 0.277 89 L C 0.272 177.145 176.870 0.005 0.000 1.075 89 L CA -0.612 54.237 54.840 0.015 0.000 0.804 89 L CB 1.262 43.303 42.059 -0.030 0.000 1.174 89 L HN 0.638 nan 8.230 nan 0.000 0.438 90 I N -1.606 118.971 120.570 0.011 0.000 3.595 90 I HA 0.506 4.677 4.170 0.001 0.000 0.289 90 I C 0.330 176.457 176.117 0.017 0.000 1.145 90 I CA -0.900 60.406 61.300 0.010 0.000 1.071 90 I CB 1.725 39.735 38.000 0.016 0.000 1.364 90 I HN 0.456 nan 8.210 nan 0.000 0.486 91 S N 0.497 116.212 115.700 0.024 0.000 2.525 91 S HA 0.415 4.886 4.470 0.001 0.000 0.285 91 S C 0.930 175.565 174.600 0.060 0.000 1.283 91 S CA 0.793 59.017 58.200 0.040 0.000 1.072 91 S CB -0.600 62.625 63.200 0.041 0.000 0.867 91 S HN 1.666 nan 8.310 nan 0.000 0.492 92 G N 4.201 113.049 108.800 0.079 0.000 2.217 92 G HA2 -0.188 3.773 3.960 0.001 0.000 0.246 92 G HA3 -0.188 3.773 3.960 0.001 0.000 0.246 92 G C -0.282 174.687 174.900 0.114 0.000 0.990 92 G CA 0.080 45.244 45.100 0.107 0.000 0.627 92 G HN 0.703 nan 8.290 nan 0.000 0.522 93 D N -0.176 120.273 120.400 0.082 0.000 2.382 93 D HA 0.474 5.115 4.640 0.001 0.000 0.245 93 D C -0.216 176.145 176.300 0.101 0.000 1.120 93 D CA 0.290 54.336 54.000 0.076 0.000 0.890 93 D CB 0.886 41.699 40.800 0.022 0.000 1.201 93 D HN 0.305 nan 8.370 nan 0.000 0.433 94 Y N 0.657 120.960 120.300 0.004 0.000 2.341 94 Y HA 0.495 5.045 4.550 0.001 0.000 0.338 94 Y C -1.052 174.795 175.900 -0.088 0.000 0.965 94 Y CA -0.986 57.109 58.100 -0.008 0.000 1.108 94 Y CB 1.295 39.785 38.460 0.049 0.000 1.180 94 Y HN 0.387 nan 8.280 nan 0.000 0.458 95 A N 5.355 127.565 122.820 -1.017 0.000 2.303 95 A HA 0.447 4.768 4.320 0.001 0.000 0.320 95 A C -1.148 175.706 177.584 -1.216 0.000 1.192 95 A CA -0.824 50.683 52.037 -0.883 0.000 0.821 95 A CB 0.447 19.119 19.000 -0.548 0.000 1.188 95 A HN 0.802 nan 8.150 nan 0.000 0.492 96 N N 1.627 119.751 118.700 -0.961 0.000 2.434 96 N HA 0.562 5.303 4.740 0.001 0.000 0.272 96 N C -0.936 174.362 175.510 -0.353 0.000 1.040 96 N CA -0.140 52.546 53.050 -0.607 0.000 0.956 96 N CB 0.448 38.374 38.487 -0.934 0.000 1.108 96 N HN 0.506 nan 8.380 nan 0.000 0.481 97 I N 4.369 124.844 120.570 -0.159 0.000 2.623 97 I HA 0.313 4.484 4.170 0.001 0.000 0.275 97 I C -2.325 173.807 176.117 0.025 0.000 1.108 97 I CA -1.979 59.271 61.300 -0.084 0.000 1.120 97 I CB 1.552 39.474 38.000 -0.132 0.000 1.249 97 I HN 0.287 nan 8.210 nan 0.000 0.500 98 P HA 0.026 nan 4.420 nan 0.000 0.268 98 P C 0.161 177.624 177.300 0.272 0.000 1.208 98 P CA -0.084 63.178 63.100 0.270 0.000 0.777 98 P CB 0.634 32.416 31.700 0.136 0.000 0.875 99 A N 2.519 125.554 122.820 0.358 0.000 2.587 99 A HA 0.356 4.677 4.320 0.001 0.000 0.235 99 A C 1.621 179.262 177.584 0.096 0.000 1.044 99 A CA 1.080 53.154 52.037 0.063 0.000 0.754 99 A CB -1.484 17.432 19.000 -0.139 0.000 0.968 99 A HN 0.873 nan 8.150 nan 0.000 0.509 100 G N 1.493 110.346 108.800 0.088 0.000 2.284 100 G HA2 -0.221 3.740 3.960 0.001 0.000 0.230 100 G HA3 -0.221 3.740 3.960 0.001 0.000 0.230 100 G C 0.503 175.463 174.900 0.100 0.000 1.021 100 G CA 0.391 45.545 45.100 0.090 0.000 0.619 100 G HN 1.425 nan 8.290 nan 0.000 0.510 101 T N 5.158 119.771 114.554 0.098 0.000 2.751 101 T HA 0.478 4.829 4.350 0.001 0.000 0.290 101 T C -2.056 172.735 174.700 0.152 0.000 0.919 101 T CA -0.205 61.955 62.100 0.100 0.000 1.136 101 T CB 1.576 70.489 68.868 0.074 0.000 0.875 101 T HN 0.335 nan 8.240 nan 0.000 0.532 102 P HA 0.116 nan 4.420 nan 0.000 0.268 102 P C -0.557 176.920 177.300 0.296 0.000 1.204 102 P CA 0.055 63.298 63.100 0.238 0.000 0.768 102 P CB 0.402 32.188 31.700 0.142 0.000 0.842 103 H N -0.149 118.909 119.070 -0.021 0.000 3.064 103 H HA 0.667 5.223 4.556 0.001 0.000 0.352 103 H C -1.443 173.818 175.328 -0.110 0.000 1.260 103 H CA -0.948 55.072 56.048 -0.046 0.000 1.160 103 H CB 1.050 30.788 29.762 -0.039 0.000 1.879 103 H HN 0.439 nan 8.280 nan 0.000 0.544 104 S N 1.045 116.462 115.700 -0.472 0.000 2.638 104 S HA 0.696 5.167 4.470 0.001 0.000 0.274 104 S C -1.517 173.006 174.600 -0.129 0.000 1.157 104 S CA -0.701 57.277 58.200 -0.370 0.000 0.826 104 S CB 2.198 65.284 63.200 -0.191 0.000 1.139 104 S HN 0.982 nan 8.310 nan 0.000 0.474 105 Y N -0.773 119.490 120.300 -0.062 0.000 2.609 105 Y HA 0.844 5.395 4.550 0.001 0.000 0.342 105 Y C -0.730 175.185 175.900 0.026 0.000 1.058 105 Y CA -1.333 56.758 58.100 -0.015 0.000 1.055 105 Y CB 1.351 39.799 38.460 -0.021 0.000 1.292 105 Y HN 0.989 nan 8.280 nan 0.000 0.476 106 R N 3.024 123.735 120.500 0.351 0.000 2.502 106 R HA 0.506 4.846 4.340 0.001 0.000 0.298 106 R C -1.371 175.045 176.300 0.195 0.000 1.018 106 R CA -0.696 55.549 56.100 0.242 0.000 0.899 106 R CB 1.174 31.530 30.300 0.094 0.000 1.181 106 R HN 0.973 nan 8.270 nan 0.000 0.444 107 M N 3.228 122.941 119.600 0.187 0.000 2.250 107 M HA 0.012 4.492 4.480 0.001 0.000 0.337 107 M C 0.630 176.918 176.300 -0.021 0.000 1.161 107 M CA 0.664 55.979 55.300 0.026 0.000 1.088 107 M CB 0.728 33.322 32.600 -0.010 0.000 1.639 107 M HN 0.469 nan 8.290 nan 0.000 0.447 108 Q N 0.552 120.319 119.800 -0.054 0.000 2.140 108 Q HA 0.311 4.651 4.340 0.001 0.000 0.227 108 Q C -0.627 175.304 176.000 -0.115 0.000 0.798 108 Q CA 0.147 55.905 55.803 -0.074 0.000 0.987 108 Q CB 1.187 29.908 28.738 -0.028 0.000 1.161 108 Q HN 0.685 nan 8.270 nan 0.000 0.480 109 S N -0.557 115.063 115.700 -0.133 0.000 2.578 109 S HA 0.328 4.799 4.470 0.001 0.000 0.301 109 S C 0.432 174.870 174.600 -0.271 0.000 1.091 109 S CA -0.524 57.610 58.200 -0.111 0.000 1.032 109 S CB 1.087 64.270 63.200 -0.028 0.000 1.064 109 S HN 0.222 nan 8.310 nan 0.000 0.508 110 H N 0.995 120.015 119.070 -0.082 0.000 2.422 110 H HA 0.017 4.574 4.556 0.001 0.000 0.298 110 H C 1.008 176.213 175.328 -0.205 0.000 1.098 110 H CA 1.296 57.270 56.048 -0.123 0.000 1.315 110 H CB 0.162 29.879 29.762 -0.075 0.000 1.382 110 H HN 0.276 nan 8.280 nan 0.000 0.523 111 R N 0.595 121.039 120.500 -0.092 0.000 2.473 111 R HA 0.295 4.636 4.340 0.001 0.000 0.303 111 R C -1.397 174.843 176.300 -0.099 0.000 1.002 111 R CA -0.259 55.755 56.100 -0.143 0.000 0.884 111 R CB 1.030 31.290 30.300 -0.066 0.000 1.173 111 R HN 0.008 nan 8.270 nan 0.000 0.464 112 T N 4.850 119.327 114.554 -0.128 0.000 2.809 112 T HA 0.520 4.871 4.350 0.001 0.000 0.284 112 T C -0.787 173.854 174.700 -0.099 0.000 0.992 112 T CA -0.728 61.308 62.100 -0.106 0.000 0.957 112 T CB 1.180 69.974 68.868 -0.124 0.000 0.942 112 T HN 0.514 nan 8.240 nan 0.000 0.439 113 R N 2.243 122.695 120.500 -0.079 0.000 2.744 113 R HA 0.888 5.229 4.340 0.001 0.000 0.279 113 R C -1.061 175.181 176.300 -0.095 0.000 0.977 113 R CA -1.081 54.975 56.100 -0.074 0.000 0.906 113 R CB 1.804 32.092 30.300 -0.019 0.000 1.197 113 R HN 0.612 nan 8.270 nan 0.000 0.463 114 L N -2.284 118.860 121.223 -0.133 0.000 2.479 114 L HA 0.854 5.194 4.340 0.001 0.000 0.255 114 L C -1.224 175.528 176.870 -0.195 0.000 1.026 114 L CA -1.246 53.495 54.840 -0.166 0.000 0.842 114 L CB 2.011 43.922 42.059 -0.247 0.000 1.444 114 L HN 0.287 nan 8.230 nan 0.000 0.409 115 V N 0.611 120.368 119.914 -0.262 0.000 2.604 115 V HA 0.630 4.751 4.120 0.001 0.000 0.305 115 V C -0.282 175.490 176.094 -0.537 0.000 1.043 115 V CA -0.305 61.754 62.300 -0.402 0.000 0.888 115 V CB 1.821 33.328 31.823 -0.525 0.000 0.995 115 V HN 0.831 nan 8.190 nan 0.000 0.429 116 S N 4.587 120.012 115.700 -0.457 0.000 2.498 116 S HA 0.596 5.066 4.470 0.001 0.000 0.324 116 S C -1.062 173.354 174.600 -0.306 0.000 1.071 116 S CA -0.442 57.555 58.200 -0.339 0.000 1.113 116 S CB 0.169 63.282 63.200 -0.144 0.000 0.976 116 S HN 0.521 nan 8.310 nan 0.000 0.462 117 Y N 3.073 123.330 120.300 -0.072 0.000 2.350 117 Y HA 0.428 4.979 4.550 0.001 0.000 0.340 117 Y C 1.033 176.826 175.900 -0.179 0.000 1.006 117 Y CA -0.644 57.380 58.100 -0.128 0.000 1.166 117 Y CB 1.611 39.955 38.460 -0.194 0.000 1.168 117 Y HN 0.435 nan 8.280 nan 0.000 0.502 118 T N 5.430 119.985 114.554 0.002 0.000 2.879 118 T HA 0.344 4.695 4.350 0.001 0.000 0.290 118 T C -0.291 174.401 174.700 -0.014 0.000 0.993 118 T CA -0.828 61.240 62.100 -0.053 0.000 0.975 118 T CB 0.519 69.382 68.868 -0.010 0.000 0.981 118 T HN 0.387 nan 8.240 nan 0.000 0.439 119 M N 3.347 122.911 119.600 -0.059 0.000 2.241 119 M HA 0.405 4.886 4.480 0.001 0.000 0.335 119 M C 0.851 177.172 176.300 0.036 0.000 1.122 119 M CA 0.141 55.454 55.300 0.023 0.000 1.164 119 M CB 0.353 32.989 32.600 0.060 0.000 1.459 119 M HN 0.776 nan 8.290 nan 0.000 0.461 120 K N 0.993 121.444 120.400 0.084 0.000 2.009 120 K HA -0.234 4.087 4.320 0.001 0.000 0.262 120 K C 0.632 177.247 176.600 0.026 0.000 1.647 120 K CA 1.335 57.654 56.287 0.053 0.000 0.655 120 K CB -1.430 31.088 32.500 0.030 0.000 0.797 120 K HN 1.025 nan 8.250 nan 0.000 0.855 121 G N 0.517 109.323 108.800 0.011 0.000 4.238 121 G HA2 0.144 4.104 3.960 0.001 0.000 0.292 121 G HA3 0.144 4.104 3.960 0.001 0.000 0.292 121 G C -0.298 174.604 174.900 0.004 0.000 1.036 121 G CA 0.098 45.205 45.100 0.011 0.000 0.812 121 G HN 0.507 nan 8.290 nan 0.000 0.489 122 N N 0.481 119.162 118.700 -0.032 0.000 2.401 122 N HA 0.255 4.996 4.740 0.001 0.000 0.264 122 N C 0.530 175.932 175.510 -0.179 0.000 1.238 122 N CA -0.130 52.866 53.050 -0.090 0.000 0.889 122 N CB 0.785 39.239 38.487 -0.055 0.000 1.196 122 N HN 0.055 nan 8.380 nan 0.000 0.511 123 V N -0.626 119.200 119.914 -0.146 0.000 3.165 123 V HA 0.209 4.329 4.120 0.001 0.000 0.231 123 V C 1.986 178.012 176.094 -0.114 0.000 1.365 123 V CA 0.689 62.915 62.300 -0.123 0.000 1.286 123 V CB 0.088 31.943 31.823 0.053 0.000 1.081 123 V HN 0.250 nan 8.190 nan 0.000 0.477 124 A N 0.907 123.740 122.820 0.022 0.000 2.070 124 A HA -0.247 4.073 4.320 0.001 0.000 0.220 124 A C 1.959 179.665 177.584 0.203 0.000 1.159 124 A CA 1.888 54.039 52.037 0.191 0.000 0.656 124 A CB -0.978 18.120 19.000 0.163 0.000 0.800 124 A HN 0.898 nan 8.150 nan 0.000 0.453 125 H N -0.101 118.982 119.070 0.021 0.000 2.521 125 H HA -0.050 4.506 4.556 0.001 0.000 0.286 125 H C 1.672 176.911 175.328 -0.149 0.000 1.034 125 H CA 1.158 57.171 56.048 -0.058 0.000 1.278 125 H CB -0.398 29.335 29.762 -0.048 0.000 1.386 125 H HN 0.478 nan 8.280 nan 0.000 0.567 126 L N -0.691 120.451 121.223 -0.135 0.000 2.191 126 L HA -0.113 4.227 4.340 0.001 0.000 0.212 126 L C 1.832 178.474 176.870 -0.381 0.000 1.103 126 L CA 1.238 55.920 54.840 -0.263 0.000 0.769 126 L CB -1.426 40.393 42.059 -0.400 0.000 0.908 126 L HN 0.066 nan 8.230 nan 0.000 0.438 127 Y N 1.226 121.407 120.300 -0.197 0.000 2.224 127 Y HA -0.205 4.345 4.550 0.001 0.000 0.289 127 Y C 3.037 178.632 175.900 -0.509 0.000 1.146 127 Y CA 1.602 59.521 58.100 -0.301 0.000 1.182 127 Y CB -0.674 37.700 38.460 -0.143 0.000 0.983 127 Y HN 0.501 nan 8.280 nan 0.000 0.524 128 S N -0.847 114.465 115.700 -0.647 0.000 2.423 128 S HA -0.122 4.348 4.470 0.001 0.000 0.231 128 S C 1.892 176.305 174.600 -0.313 0.000 1.014 128 S CA 1.174 58.859 58.200 -0.859 0.000 0.965 128 S CB -0.993 61.798 63.200 -0.681 0.000 0.785 128 S HN 0.192 nan 8.310 nan 0.000 0.495 129 V N 3.234 123.026 119.914 -0.202 0.000 2.283 129 V HA -0.059 4.062 4.120 0.001 0.000 0.243 129 V C 2.543 178.572 176.094 -0.108 0.000 1.039 129 V CA 1.742 63.969 62.300 -0.122 0.000 1.016 129 V CB -0.891 30.878 31.823 -0.089 0.000 0.650 129 V HN 0.743 nan 8.190 nan 0.000 0.449 130 I N -0.806 119.671 120.570 -0.155 0.000 2.761 130 I HA 0.275 4.445 4.170 0.001 0.000 0.261 130 I C 1.183 177.311 176.117 0.018 0.000 1.198 130 I CA 1.046 62.280 61.300 -0.110 0.000 1.482 130 I CB -0.643 37.225 38.000 -0.220 0.000 1.100 130 I HN 0.218 nan 8.210 nan 0.000 0.445 131 G N 0.599 109.434 108.800 0.058 0.000 3.016 131 G HA2 0.542 4.503 3.960 0.001 0.000 0.270 131 G HA3 0.542 4.503 3.960 0.001 0.000 0.270 131 G C -1.187 173.840 174.900 0.212 0.000 1.352 131 G CA -0.808 44.429 45.100 0.228 0.000 1.060 131 G HN 0.157 nan 8.290 nan 0.000 0.538 132 N N -0.422 118.449 118.700 0.285 0.000 2.321 132 N HA 0.466 5.206 4.740 0.001 0.000 0.290 132 N C -2.974 172.754 175.510 0.364 0.000 1.212 132 N CA -1.204 52.022 53.050 0.295 0.000 0.767 132 N CB 2.032 40.629 38.487 0.184 0.000 1.494 132 N HN 0.080 nan 8.380 nan 0.000 0.479 133 P HA 0.022 nan 4.420 nan 0.000 0.266 133 P C -1.098 176.293 177.300 0.151 0.000 1.193 133 P CA 0.573 63.732 63.100 0.098 0.000 0.770 133 P CB 0.215 31.949 31.700 0.056 0.000 0.836 134 Y N 1.677 121.902 120.300 -0.125 0.000 2.421 134 Y HA 0.231 4.781 4.550 0.001 0.000 0.339 134 Y C 0.406 176.198 175.900 -0.180 0.000 0.996 134 Y CA -0.794 57.249 58.100 -0.095 0.000 1.046 134 Y CB 1.423 39.867 38.460 -0.027 0.000 1.226 134 Y HN 0.311 nan 8.280 nan 0.000 0.445 135 D N 2.402 122.385 120.400 -0.694 0.000 2.363 135 D HA -0.004 4.637 4.640 0.001 0.000 0.226 135 D C -0.014 175.725 176.300 -0.935 0.000 1.020 135 D CA 1.079 54.615 54.000 -0.774 0.000 0.892 135 D CB 0.079 40.368 40.800 -0.853 0.000 0.900 135 D HN 0.410 nan 8.370 nan 0.000 0.531 136 H N -1.062 117.601 119.070 -0.679 0.000 2.731 136 H HA 0.540 5.097 4.556 0.001 0.000 0.368 136 H C 0.727 175.988 175.328 -0.113 0.000 1.168 136 H CA -0.767 55.042 56.048 -0.398 0.000 1.181 136 H CB 2.045 31.527 29.762 -0.468 0.000 1.743 136 H HN -0.138 nan 8.280 nan 0.000 0.547 137 A N 1.298 124.181 122.820 0.105 0.000 1.935 137 A HA 0.007 4.328 4.320 0.001 0.000 0.214 137 A C 0.711 178.393 177.584 0.163 0.000 1.178 137 A CA 0.781 52.887 52.037 0.115 0.000 0.640 137 A CB 0.194 19.245 19.000 0.084 0.000 0.825 137 A HN 0.525 nan 8.150 nan 0.000 0.447 138 E N 0.418 120.723 120.200 0.175 0.000 2.232 138 E HA 0.249 4.600 4.350 0.001 0.000 0.265 138 E C -0.539 176.163 176.600 0.170 0.000 1.001 138 E CA -0.643 55.858 56.400 0.169 0.000 0.870 138 E CB 0.495 30.272 29.700 0.128 0.000 1.175 138 E HN 0.594 nan 8.360 nan 0.000 0.407 139 H N 0.966 120.081 119.070 0.076 0.000 2.764 139 H HA 0.267 4.824 4.556 0.001 0.000 0.341 139 H C -2.378 172.971 175.328 0.035 0.000 1.072 139 H CA -1.677 54.383 56.048 0.020 0.000 1.444 139 H CB 0.002 29.738 29.762 -0.042 0.000 1.458 139 H HN 0.082 nan 8.280 nan 0.000 0.572 140 P HA 0.121 nan 4.420 nan 0.000 0.274 140 P C -2.207 174.722 177.300 -0.618 0.000 1.237 140 P CA -1.615 61.224 63.100 -0.436 0.000 0.793 140 P CB 0.610 32.230 31.700 -0.135 0.000 0.977 141 P HA -0.065 nan 4.420 nan 0.000 0.220 141 P C -0.220 176.628 177.300 -0.753 0.000 1.148 141 P CA 1.640 64.452 63.100 -0.480 0.000 0.803 141 P CB -0.063 31.358 31.700 -0.465 0.000 0.782 142 Y N -2.209 118.075 120.300 -0.027 0.000 2.615 142 Y HA 0.611 5.162 4.550 0.001 0.000 0.341 142 Y C 0.446 176.329 175.900 -0.028 0.000 1.089 142 Y CA -1.613 56.485 58.100 -0.003 0.000 1.049 142 Y CB 1.040 39.505 38.460 0.009 0.000 1.296 142 Y HN -0.219 nan 8.280 nan 0.000 0.470 143 A N 0.351 123.267 122.820 0.159 0.000 2.239 143 A HA 0.752 5.072 4.320 0.001 0.000 0.303 143 A C -0.376 177.247 177.584 0.065 0.000 1.114 143 A CA -0.184 51.891 52.037 0.063 0.000 0.871 143 A CB 0.190 19.218 19.000 0.048 0.000 1.201 143 A HN 0.839 nan 8.150 nan 0.000 0.506 144 S N -1.536 114.186 115.700 0.037 0.000 2.612 144 S HA 0.617 5.088 4.470 0.001 0.000 0.203 144 S C -0.175 174.445 174.600 0.032 0.000 0.965 144 S CA 0.489 58.711 58.200 0.037 0.000 1.157 144 S CB -0.226 62.999 63.200 0.043 0.000 1.526 144 S HN 1.597 nan 8.310 nan 0.000 0.423 145 E N 1.664 121.882 120.200 0.030 0.000 1.803 145 E HA 0.733 5.084 4.350 0.001 0.000 0.192 145 E C -0.460 176.158 176.600 0.029 0.000 1.647 145 E CA -0.176 56.243 56.400 0.032 0.000 1.036 145 E CB 0.040 nan 29.700 nan 0.000 1.736 145 E HN 0.329 nan 8.360 nan 0.000 0.608 146 E N -2.417 117.802 120.200 0.031 0.000 1.143 146 E HA 0.158 4.508 4.350 0.001 0.000 0.201 146 E C -0.195 176.415 176.600 0.018 0.000 0.851 146 E CA 0.780 57.205 56.400 0.042 0.000 0.858 146 E CB -0.483 29.237 29.700 0.033 0.000 4.764 146 E HN 0.597 nan 8.360 nan 0.000 0.578 147 V N 0.835 120.745 119.914 -0.006 0.000 3.181 147 V HA 0.730 4.851 4.120 0.001 0.000 0.307 147 V C 0.373 176.445 176.094 -0.036 0.000 1.310 147 V CA -0.538 61.744 62.300 -0.030 0.000 1.067 147 V CB 1.037 32.845 31.823 -0.025 0.000 1.081 147 V HN 0.502 nan 8.190 nan 0.000 0.453 148 S N 0.360 116.032 115.700 -0.048 0.000 3.599 148 S HA 0.195 4.665 4.470 0.001 0.000 0.432 148 S C 1.183 175.753 174.600 -0.049 0.000 1.126 148 S CA 2.318 60.486 58.200 -0.053 0.000 0.866 148 S CB -1.257 nan 63.200 nan 0.000 0.817 148 S HN 2.723 nan 8.310 nan 0.000 0.420 149 N N 0.227 118.895 118.700 -0.054 0.000 1.856 149 N HA -0.209 4.531 4.740 0.001 0.000 0.213 149 N C 1.240 176.720 175.510 -0.050 0.000 0.694 149 N CA 2.010 55.033 53.050 -0.045 0.000 4.309 149 N CB -1.935 nan 38.487 nan 0.000 0.726 149 N HN 1.069 nan 8.380 nan 0.000 0.251 150 E N 0.915 121.083 120.200 -0.052 0.000 2.478 150 E HA 0.024 4.374 4.350 0.001 0.000 0.198 150 E C 0.571 177.118 176.600 -0.090 0.000 1.046 150 E CA 0.553 56.917 56.400 -0.060 0.000 0.870 150 E CB -0.103 29.569 29.700 -0.047 0.000 0.818 150 E HN 0.770 nan 8.360 nan 0.000 0.527 151 R N -0.538 119.906 120.500 -0.094 0.000 4.263 151 R HA 0.124 4.464 4.340 0.001 0.000 0.248 151 R C 1.475 177.727 176.300 -0.080 0.000 1.796 151 R CA 0.067 56.105 56.100 -0.104 0.000 1.518 151 R CB -1.247 28.975 30.300 -0.129 0.000 1.342 151 R HN 0.084 nan 8.270 nan 0.000 0.706 152 F N 1.268 121.178 119.950 -0.066 0.000 2.244 152 F HA -0.296 4.231 4.527 0.001 0.000 0.301 152 F C 2.445 178.209 175.800 -0.059 0.000 1.050 152 F CA 1.764 59.731 58.000 -0.055 0.000 1.345 152 F CB -0.913 nan 39.000 nan 0.000 1.070 152 F HN 0.564 nan 8.300 nan 0.000 0.519 153 A N -0.925 121.842 122.820 -0.088 0.000 1.892 153 A HA -0.241 4.080 4.320 0.001 0.000 0.218 153 A C 1.993 179.508 177.584 -0.116 0.000 1.188 153 A CA 1.693 53.661 52.037 -0.113 0.000 0.631 153 A CB -1.167 17.729 19.000 -0.173 0.000 0.822 153 A HN 0.677 nan 8.150 nan 0.000 0.447 154 E N -0.781 119.350 120.200 -0.116 0.000 2.204 154 E HA -0.111 4.239 4.350 0.001 0.000 0.195 154 E C 1.985 178.544 176.600 -0.068 0.000 0.990 154 E CA 0.801 57.139 56.400 -0.103 0.000 0.821 154 E CB -0.155 29.488 29.700 -0.096 0.000 0.750 154 E HN 0.623 nan 8.360 nan 0.000 0.477 155 A N -0.069 122.721 122.820 -0.051 0.000 2.132 155 A HA 0.236 4.556 4.320 0.001 0.000 0.213 155 A C 1.851 179.430 177.584 -0.008 0.000 1.154 155 A CA 0.955 52.974 52.037 -0.030 0.000 0.753 155 A CB 0.293 19.276 19.000 -0.028 0.000 0.826 155 A HN 0.241 nan 8.150 nan 0.000 0.469 156 A N -1.748 121.078 122.820 0.009 0.000 2.469 156 A HA 0.741 5.062 4.320 0.001 0.000 0.245 156 A C 0.732 178.351 177.584 0.058 0.000 1.221 156 A CA 0.805 52.895 52.037 0.087 0.000 0.946 156 A CB -0.049 19.040 19.000 0.149 0.000 1.049 156 A HN 1.123 nan 8.150 nan 0.000 0.529 157 A N -0.863 121.906 122.820 -0.085 0.000 2.566 157 A HA 0.578 4.899 4.320 0.001 0.000 0.292 157 A C -0.601 176.911 177.584 -0.120 0.000 1.112 157 A CA -0.393 51.522 52.037 -0.204 0.000 0.707 157 A CB 0.673 19.456 19.000 -0.362 0.000 1.302 157 A HN 0.536 nan 8.150 nan 0.000 0.409 158 V N 0.922 120.786 119.914 -0.084 0.000 2.266 158 V HA 0.459 4.580 4.120 0.001 0.000 0.240 158 V C 0.529 176.620 176.094 -0.006 0.000 1.225 158 V CA 0.790 63.081 62.300 -0.014 0.000 1.237 158 V CB -1.100 30.749 31.823 0.043 0.000 1.343 158 V HN 1.266 nan 8.190 nan 0.000 0.496 159 A N 3.174 125.927 122.820 -0.112 0.000 2.459 159 A HA 0.797 5.118 4.320 0.001 0.000 0.296 159 A C -0.231 177.254 177.584 -0.166 0.000 1.039 159 A CA -0.481 51.405 52.037 -0.253 0.000 0.698 159 A CB 1.874 20.584 19.000 -0.484 0.000 1.261 159 A HN 0.454 nan 8.150 nan 0.000 0.405 160 T N 3.626 118.112 114.554 -0.113 0.000 2.809 160 T HA 0.463 4.813 4.350 0.001 0.000 0.284 160 T C -0.181 174.507 174.700 -0.020 0.000 0.992 160 T CA -0.313 61.756 62.100 -0.051 0.000 0.957 160 T CB 0.611 69.483 68.868 0.006 0.000 0.942 160 T HN 0.469 nan 8.240 nan 0.000 0.439 161 I N 4.002 124.553 120.570 -0.032 0.000 2.371 161 I HA 0.344 4.515 4.170 0.001 0.000 0.290 161 I C 0.298 176.452 176.117 0.060 0.000 1.028 161 I CA -0.389 60.915 61.300 0.007 0.000 1.345 161 I CB 0.857 38.826 38.000 -0.052 0.000 1.407 161 I HN 0.308 nan 8.210 nan 0.000 0.501 162 V N 6.779 126.762 119.914 0.116 0.000 2.881 162 V HA 0.413 4.534 4.120 0.001 0.000 0.316 162 V C -0.627 175.607 176.094 0.233 0.000 1.070 162 V CA -0.737 61.647 62.300 0.140 0.000 0.976 162 V CB 2.525 34.425 31.823 0.127 0.000 1.038 162 V HN 0.420 nan 8.190 nan 0.000 0.446 163 F N 2.707 122.658 119.950 0.001 0.000 2.427 163 F HA 0.690 5.218 4.527 0.001 0.000 0.348 163 F C 0.062 175.860 175.800 -0.002 0.000 1.125 163 F CA -0.451 57.545 58.000 -0.007 0.000 0.989 163 F CB 1.417 40.410 39.000 -0.010 0.000 1.165 163 F HN 0.307 nan 8.300 nan 0.000 0.442 164 L N 1.934 123.025 121.223 -0.220 0.000 2.598 164 L HA 0.204 4.545 4.340 0.001 0.000 0.284 164 L C -0.829 175.849 176.870 -0.319 0.000 1.073 164 L CA 0.212 54.911 54.840 -0.236 0.000 1.361 164 L CB -0.032 41.981 42.059 -0.077 0.000 2.544 164 L HN 0.498 nan 8.230 nan 0.000 0.561 165 D N 2.626 122.841 120.400 -0.308 0.000 6.617 165 D HA -0.212 4.428 4.640 0.001 0.000 0.260 165 D C -0.163 176.044 176.300 -0.156 0.000 1.712 165 D CA 1.895 55.745 54.000 -0.249 0.000 1.670 165 D CB -0.024 40.578 40.800 -0.330 0.000 0.808 165 D HN 0.497 nan 8.370 nan 0.000 0.483 166 E N -0.226 119.910 120.200 -0.107 0.000 7.230 166 E HA 0.016 4.367 4.350 0.001 0.000 0.212 166 E C -1.452 175.114 176.600 -0.058 0.000 0.998 166 E CA 0.813 57.168 56.400 -0.074 0.000 1.594 166 E CB -0.933 28.724 29.700 -0.073 0.000 0.917 166 E HN 0.732 nan 8.360 nan 0.000 0.275 167 A N 4.816 127.610 122.820 -0.043 0.000 2.316 167 A HA 0.670 4.991 4.320 0.001 0.000 0.284 167 A C 0.161 177.722 177.584 -0.039 0.000 1.115 167 A CA 0.426 52.443 52.037 -0.033 0.000 0.812 167 A CB 0.656 19.644 19.000 -0.020 0.000 1.064 167 A HN 0.741 nan 8.150 nan 0.000 0.489 168 K N 0.376 120.755 120.400 -0.035 0.000 5.218 168 K HA -0.175 4.146 4.320 0.001 0.000 0.568 168 K C -2.174 174.404 176.600 -0.037 0.000 2.569 168 K CA 1.173 57.438 56.287 -0.037 0.000 2.017 168 K CB 0.112 32.583 32.500 -0.048 0.000 2.153 168 K HN 0.512 nan 8.250 nan 0.000 0.446 169 P HA 0.071 nan 4.420 nan 0.000 0.255 169 P C 0.165 177.446 177.300 -0.031 0.000 1.248 169 P CA 0.900 63.983 63.100 -0.028 0.000 0.807 169 P CB 0.430 32.116 31.700 -0.022 0.000 1.150 170 A N 0.710 123.507 122.820 -0.038 0.000 1.968 170 A HA -0.135 4.186 4.320 0.001 0.000 0.217 170 A C 1.833 179.386 177.584 -0.052 0.000 1.169 170 A CA 1.058 53.067 52.037 -0.046 0.000 0.638 170 A CB -1.922 17.043 19.000 -0.058 0.000 0.812 170 A HN 0.462 nan 8.150 nan 0.000 0.446 171 C N 1.967 121.234 119.300 -0.054 0.000 2.392 171 C HA 0.015 4.475 4.460 0.001 0.000 0.333 171 C C 1.141 176.103 174.990 -0.046 0.000 1.623 171 C CA -0.308 58.677 59.018 -0.054 0.000 1.483 171 C CB -3.367 24.346 27.740 -0.046 0.000 1.266 171 C HN 0.700 nan 8.230 nan 0.000 0.613 172 S N -0.150 115.522 115.700 -0.046 0.000 2.505 172 S HA 0.598 5.068 4.470 0.001 0.000 0.276 172 S C 0.377 174.944 174.600 -0.056 0.000 1.274 172 S CA 0.158 58.333 58.200 -0.040 0.000 1.053 172 S CB 1.136 64.317 63.200 -0.032 0.000 0.919 172 S HN 1.760 nan 8.310 nan 0.000 0.490 173 A N 4.794 127.591 122.820 -0.039 0.000 2.561 173 A HA 0.215 4.535 4.320 0.001 0.000 0.251 173 A C 0.624 178.185 177.584 -0.038 0.000 1.062 173 A CA -0.065 51.950 52.037 -0.037 0.000 0.761 173 A CB -0.067 18.939 19.000 0.010 0.000 0.986 173 A HN 0.779 nan 8.150 nan 0.000 0.510 174 K N 2.648 123.000 120.400 -0.080 0.000 2.144 174 K HA 0.392 4.712 4.320 0.001 0.000 0.270 174 K C -0.066 176.572 176.600 0.065 0.000 1.005 174 K CA -0.355 55.913 56.287 -0.033 0.000 0.932 174 K CB 1.135 33.588 32.500 -0.078 0.000 1.021 174 K HN 0.653 nan 8.250 nan 0.000 0.462 175 L N 1.472 122.738 121.223 0.071 0.000 2.467 175 L HA 0.075 4.415 4.340 0.001 0.000 0.270 175 L C 0.717 177.678 176.870 0.152 0.000 1.205 175 L CA -0.350 54.551 54.840 0.101 0.000 0.828 175 L CB 0.390 42.484 42.059 0.059 0.000 1.101 175 L HN 0.662 nan 8.230 nan 0.000 0.479 176 A N 2.035 124.942 122.820 0.144 0.000 2.548 176 A HA 0.111 4.432 4.320 0.001 0.000 0.247 176 A C 0.740 178.380 177.584 0.093 0.000 1.067 176 A CA 0.189 52.302 52.037 0.127 0.000 0.757 176 A CB -0.202 18.838 19.000 0.066 0.000 0.996 176 A HN 0.923 nan 8.150 nan 0.000 0.504 177 E N 2.234 122.494 120.200 0.099 0.000 2.702 177 E HA 0.193 4.544 4.350 0.001 0.000 0.225 177 E C -0.060 176.569 176.600 0.048 0.000 0.942 177 E CA -0.616 55.819 56.400 0.058 0.000 1.210 177 E CB -0.101 29.631 29.700 0.054 0.000 1.143 177 E HN 0.482 nan 8.360 nan 0.000 0.544 178 L N 1.375 122.639 121.223 0.069 0.000 2.416 178 L HA 0.234 4.575 4.340 0.001 0.000 0.272 178 L C 0.663 177.545 176.870 0.020 0.000 1.161 178 L CA 0.791 55.659 54.840 0.046 0.000 0.845 178 L CB 1.544 43.646 42.059 0.071 0.000 1.119 178 L HN 0.009 nan 8.230 nan 0.000 0.464 179 T N 1.898 116.448 114.554 -0.008 0.000 2.959 179 T HA 0.244 4.595 4.350 0.001 0.000 0.254 179 T C -0.331 174.352 174.700 -0.028 0.000 1.003 179 T CA 0.093 62.178 62.100 -0.026 0.000 0.950 179 T CB 0.073 68.918 68.868 -0.038 0.000 1.090 179 T HN 0.580 nan 8.240 nan 0.000 0.503 180 E N 1.139 121.309 120.200 -0.049 0.000 2.224 180 E HA 0.482 4.832 4.350 0.001 0.000 0.265 180 E C -0.971 175.539 176.600 -0.151 0.000 0.878 180 E CA -0.471 55.885 56.400 -0.073 0.000 0.759 180 E CB 1.077 30.742 29.700 -0.059 0.000 1.164 180 E HN 0.230 nan 8.360 nan 0.000 0.414 181 L N 5.593 126.709 121.223 -0.179 0.000 2.559 181 L HA 0.147 4.488 4.340 0.001 0.000 0.282 181 L C -1.741 174.958 176.870 -0.284 0.000 1.232 181 L CA -1.256 53.398 54.840 -0.309 0.000 0.885 181 L CB -0.223 41.706 42.059 -0.216 0.000 1.131 181 L HN 0.456 nan 8.230 nan 0.000 0.498 182 P HA 0.068 nan 4.420 nan 0.000 0.274 182 P C -0.168 177.047 177.300 -0.143 0.000 1.260 182 P CA -0.365 62.605 63.100 -0.218 0.000 0.793 182 P CB 0.617 32.194 31.700 -0.205 0.000 1.048 183 D N -1.517 118.832 120.400 -0.084 0.000 2.305 183 D HA 0.123 4.764 4.640 0.001 0.000 0.206 183 D C 1.105 177.375 176.300 -0.049 0.000 0.974 183 D CA 0.863 54.826 54.000 -0.061 0.000 0.871 183 D CB 0.005 40.780 40.800 -0.041 0.000 0.947 183 D HN 0.438 nan 8.370 nan 0.000 0.516 184 G N -0.636 108.143 108.800 -0.035 0.000 3.013 184 G HA2 0.532 4.492 3.960 0.001 0.000 0.278 184 G HA3 0.532 4.492 3.960 0.001 0.000 0.278 184 G C -0.876 174.019 174.900 -0.007 0.000 1.353 184 G CA -0.456 44.632 45.100 -0.020 0.000 1.043 184 G HN 0.040 nan 8.290 nan 0.000 0.523 185 A N 0.103 122.908 122.820 -0.026 0.000 2.797 185 A HA 0.511 4.832 4.320 0.001 0.000 0.296 185 A C 0.294 177.883 177.584 0.008 0.000 1.580 185 A CA 0.010 52.012 52.037 -0.059 0.000 1.277 185 A CB -1.207 17.702 19.000 -0.152 0.000 1.101 185 A HN 1.807 nan 8.150 nan 0.000 0.562 186 V N -0.679 119.282 119.914 0.079 0.000 3.040 186 V HA 0.764 4.884 4.120 0.001 0.000 0.312 186 V C -3.141 173.043 176.094 0.151 0.000 1.115 186 V CA -2.961 59.405 62.300 0.109 0.000 0.998 186 V CB 1.883 33.774 31.823 0.113 0.000 1.042 186 V HN 0.373 nan 8.190 nan 0.000 0.433 187 P HA 0.392 nan 4.420 nan 0.000 0.268 187 P C -1.466 175.915 177.300 0.134 0.000 1.204 187 P CA 0.539 63.667 63.100 0.047 0.000 0.768 187 P CB -0.154 31.590 31.700 0.074 0.000 0.842 188 Y N -0.436 119.842 120.300 -0.036 0.000 2.713 188 Y HA 0.669 5.220 4.550 0.001 0.000 0.335 188 Y C -1.729 174.057 175.900 -0.190 0.000 1.222 188 Y CA -1.511 56.550 58.100 -0.064 0.000 1.061 188 Y CB 0.608 39.066 38.460 -0.004 0.000 1.314 188 Y HN 0.008 nan 8.280 nan 0.000 0.453 189 V N 2.854 122.724 119.914 -0.072 0.000 2.349 189 V HA 0.379 4.499 4.120 0.001 0.000 0.284 189 V C -1.026 175.111 176.094 0.071 0.000 1.014 189 V CA -0.474 61.699 62.300 -0.211 0.000 0.826 189 V CB 1.172 32.588 31.823 -0.678 0.000 1.009 189 V HN 0.700 nan 8.190 nan 0.000 0.431 190 L N 4.322 125.671 121.223 0.209 0.000 2.264 190 L HA 0.495 4.835 4.340 0.001 0.000 0.289 190 L C 0.472 177.423 176.870 0.134 0.000 1.044 190 L CA 0.221 55.195 54.840 0.224 0.000 0.807 190 L CB 1.266 43.530 42.059 0.342 0.000 1.192 190 L HN 0.756 nan 8.230 nan 0.000 0.425 191 E N 2.948 123.200 120.200 0.086 0.000 2.414 191 E HA -0.008 4.342 4.350 0.001 0.000 0.263 191 E C -0.199 176.443 176.600 0.070 0.000 1.000 191 E CA -0.094 56.344 56.400 0.063 0.000 0.914 191 E CB 0.677 30.396 29.700 0.032 0.000 0.948 191 E HN 0.706 nan 8.360 nan 0.000 0.444 192 S N 3.122 118.867 115.700 0.074 0.000 2.626 192 S HA 0.122 4.593 4.470 0.001 0.000 0.303 192 S C 1.031 175.677 174.600 0.078 0.000 1.256 192 S CA 1.038 59.289 58.200 0.085 0.000 1.069 192 S CB -0.177 63.069 63.200 0.077 0.000 0.807 192 S HN 0.905 nan 8.310 nan 0.000 0.500 193 G N 3.907 112.771 108.800 0.108 0.000 2.234 193 G HA2 -0.163 3.798 3.960 0.001 0.000 0.235 193 G HA3 -0.163 3.798 3.960 0.001 0.000 0.235 193 G C 0.035 175.035 174.900 0.168 0.000 0.997 193 G CA 0.250 45.438 45.100 0.147 0.000 0.623 193 G HN 0.682 nan 8.290 nan 0.000 0.514 194 E N 0.405 120.661 120.200 0.092 0.000 2.561 194 E HA 0.639 4.989 4.350 0.001 0.000 0.254 194 E C 0.864 177.512 176.600 0.079 0.000 1.213 194 E CA 0.407 56.850 56.400 0.073 0.000 0.995 194 E CB 1.028 30.733 29.700 0.008 0.000 1.233 194 E HN 1.624 nan 8.360 nan 0.000 0.556 195 G N 0.445 109.276 108.800 0.051 0.000 2.434 195 G HA2 -0.144 3.817 3.960 0.001 0.000 0.671 195 G HA3 -0.144 3.817 3.960 0.001 0.000 0.671 195 G C -1.370 173.542 174.900 0.021 0.000 1.280 195 G CA -0.775 44.334 45.100 0.015 0.000 0.975 195 G HN 0.400 nan 8.290 nan 0.000 0.510 196 D N 1.301 121.687 120.400 -0.023 0.000 2.339 196 D HA 0.439 5.080 4.640 0.001 0.000 0.256 196 D C 0.798 177.097 176.300 -0.001 0.000 1.214 196 D CA 0.347 54.334 54.000 -0.022 0.000 0.877 196 D CB 0.553 41.315 40.800 -0.063 0.000 1.111 196 D HN 0.469 nan 8.370 nan 0.000 0.478 197 R N 2.840 123.371 120.500 0.051 0.000 2.229 197 R HA 0.508 4.849 4.340 0.001 0.000 0.332 197 R C -0.511 175.831 176.300 0.071 0.000 0.989 197 R CA -0.669 55.479 56.100 0.081 0.000 0.842 197 R CB 0.971 31.365 30.300 0.156 0.000 1.119 197 R HN 0.256 nan 8.270 nan 0.000 0.456 198 L N 3.930 125.165 121.223 0.020 0.000 2.362 198 L HA 0.447 4.787 4.340 0.001 0.000 0.275 198 L C -0.859 176.020 176.870 0.016 0.000 0.998 198 L CA -0.986 53.849 54.840 -0.009 0.000 0.820 198 L CB 1.764 43.758 42.059 -0.108 0.000 1.270 198 L HN 0.347 nan 8.230 nan 0.000 0.415 199 L N 2.324 123.528 121.223 -0.031 0.000 2.264 199 L HA 0.491 4.832 4.340 0.001 0.000 0.289 199 L C 0.008 176.869 176.870 -0.015 0.000 1.044 199 L CA 0.531 55.310 54.840 -0.101 0.000 0.807 199 L CB 1.495 43.421 42.059 -0.223 0.000 1.192 199 L HN 0.527 nan 8.230 nan 0.000 0.425 200 T N 5.279 119.870 114.554 0.061 0.000 3.254 200 T HA 0.587 4.938 4.350 0.001 0.000 0.385 200 T C 0.538 175.219 174.700 -0.031 0.000 1.528 200 T CA 0.454 62.579 62.100 0.041 0.000 1.212 200 T CB -0.057 69.011 68.868 0.334 0.000 1.145 200 T HN 1.092 nan 8.240 nan 0.000 0.631 201 G N 4.295 113.053 108.800 -0.070 0.000 2.609 201 G HA2 -0.308 3.652 3.960 0.001 0.000 0.288 201 G HA3 -0.308 3.652 3.960 0.001 0.000 0.288 201 G C 0.557 175.417 174.900 -0.067 0.000 1.211 201 G CA 0.420 45.477 45.100 -0.073 0.000 0.963 201 G HN 0.669 nan 8.290 nan 0.000 0.541 202 D N 1.531 121.875 120.400 -0.092 0.000 2.349 202 D HA 0.223 4.864 4.640 0.001 0.000 0.214 202 D C 0.977 177.136 176.300 -0.235 0.000 1.063 202 D CA 0.705 54.621 54.000 -0.140 0.000 0.847 202 D CB 0.094 40.801 40.800 -0.155 0.000 0.933 202 D HN 0.695 nan 8.370 nan 0.000 0.513 203 Q N 0.102 119.791 119.800 -0.185 0.000 2.337 203 Q HA 0.503 4.844 4.340 0.001 0.000 0.266 203 Q C -1.344 174.552 176.000 -0.173 0.000 1.023 203 Q CA -1.154 54.509 55.803 -0.233 0.000 0.829 203 Q CB 2.857 31.446 28.738 -0.248 0.000 1.306 203 Q HN 0.075 nan 8.270 nan 0.000 0.449 204 L N 3.265 124.401 121.223 -0.144 0.000 2.287 204 L HA 0.353 4.693 4.340 0.001 0.000 0.287 204 L C -1.123 175.749 176.870 0.003 0.000 1.022 204 L CA -0.046 54.748 54.840 -0.077 0.000 0.814 204 L CB 0.616 42.634 42.059 -0.068 0.000 1.217 204 L HN 0.602 nan 8.230 nan 0.000 0.420 205 H N 4.345 123.383 119.070 -0.055 0.000 2.529 205 H HA 0.597 5.154 4.556 0.001 0.000 0.348 205 H C -0.639 174.636 175.328 -0.088 0.000 1.152 205 H CA -1.205 54.800 56.048 -0.071 0.000 1.202 205 H CB 1.719 31.422 29.762 -0.098 0.000 1.562 205 H HN 0.351 nan 8.280 nan 0.000 0.515 206 R N 1.722 122.241 120.500 0.031 0.000 2.439 206 R HA 0.359 4.700 4.340 0.001 0.000 0.310 206 R C -0.553 175.677 176.300 -0.116 0.000 0.955 206 R CA -0.521 55.572 56.100 -0.013 0.000 0.853 206 R CB 0.972 31.290 30.300 0.030 0.000 1.171 206 R HN 0.549 nan 8.270 nan 0.000 0.449 207 I N 4.093 124.571 120.570 -0.154 0.000 2.301 207 I HA 0.062 4.233 4.170 0.001 0.000 0.292 207 I C 1.341 177.359 176.117 -0.165 0.000 1.046 207 I CA -0.281 60.888 61.300 -0.220 0.000 1.282 207 I CB 1.300 39.160 38.000 -0.233 0.000 1.409 207 I HN 0.520 nan 8.210 nan 0.000 0.484 208 V N 3.332 123.119 119.914 -0.212 0.000 3.471 208 V HA 0.451 4.572 4.120 0.001 0.000 0.258 208 V C 0.755 176.705 176.094 -0.240 0.000 1.192 208 V CA 0.401 62.587 62.300 -0.191 0.000 1.116 208 V CB 0.238 31.930 31.823 -0.219 0.000 0.792 208 V HN 0.666 nan 8.190 nan 0.000 0.459 209 A N 0.445 123.055 122.820 -0.351 0.000 2.446 209 A HA 0.910 5.230 4.320 0.001 0.000 0.282 209 A C -0.109 177.304 177.584 -0.285 0.000 1.102 209 A CA 0.103 51.984 52.037 -0.261 0.000 0.737 209 A CB 0.955 19.721 19.000 -0.390 0.000 1.212 209 A HN 1.039 nan 8.150 nan 0.000 0.434 210 A N 1.412 124.107 122.820 -0.208 0.000 2.257 210 A HA 0.542 4.863 4.320 0.001 0.000 0.289 210 A C 0.951 178.402 177.584 -0.221 0.000 1.095 210 A CA -0.236 51.682 52.037 -0.198 0.000 0.836 210 A CB 0.212 19.127 19.000 -0.141 0.000 1.111 210 A HN 0.869 nan 8.150 nan 0.000 0.497 211 Q N 0.087 119.784 119.800 -0.171 0.000 2.181 211 Q HA -0.240 4.101 4.340 0.001 0.000 0.205 211 Q C 1.837 177.756 176.000 -0.136 0.000 0.980 211 Q CA 2.048 57.760 55.803 -0.152 0.000 0.862 211 Q CB -0.300 28.384 28.738 -0.089 0.000 0.905 211 Q HN 0.851 nan 8.270 nan 0.000 0.429 212 K N 0.125 120.458 120.400 -0.112 0.000 2.209 212 K HA -0.114 4.206 4.320 0.001 0.000 0.204 212 K C 1.047 177.588 176.600 -0.098 0.000 1.048 212 K CA 1.384 57.617 56.287 -0.089 0.000 0.940 212 K CB -0.062 32.393 32.500 -0.074 0.000 0.729 212 K HN 0.100 nan 8.250 nan 0.000 0.451 213 N N 0.378 119.002 118.700 -0.127 0.000 2.398 213 N HA -0.048 4.693 4.740 0.001 0.000 0.188 213 N C 0.607 175.969 175.510 -0.247 0.000 1.122 213 N CA 0.987 53.979 53.050 -0.097 0.000 0.866 213 N CB 1.076 39.560 38.487 -0.005 0.000 0.970 213 N HN 0.415 nan 8.380 nan 0.000 0.462 214 T N -0.972 113.396 114.554 -0.309 0.000 3.253 214 T HA 0.040 4.391 4.350 0.001 0.000 0.299 214 T C -0.802 173.781 174.700 -0.195 0.000 0.927 214 T CA -0.229 61.610 62.100 -0.436 0.000 0.926 214 T CB 0.047 68.442 68.868 -0.789 0.000 1.183 214 T HN -0.081 nan 8.240 nan 0.000 0.557 215 D N 1.126 121.461 120.400 -0.109 0.000 2.772 215 D HA -0.179 4.462 4.640 0.001 0.000 0.233 215 D C 1.199 177.511 176.300 0.020 0.000 1.143 215 D CA 1.731 55.736 54.000 0.008 0.000 0.700 215 D CB -1.647 39.233 40.800 0.132 0.000 1.076 215 D HN 1.012 nan 8.370 nan 0.000 0.430 216 G N -0.367 108.411 108.800 -0.037 0.000 2.212 216 G HA2 -0.456 3.504 3.960 0.001 0.000 0.266 216 G HA3 -0.456 3.504 3.960 0.001 0.000 0.266 216 G C 0.970 175.889 174.900 0.032 0.000 0.978 216 G CA 0.941 46.034 45.100 -0.011 0.000 0.632 216 G HN 0.503 nan 8.290 nan 0.000 0.537 217 Q N -0.965 118.881 119.800 0.077 0.000 2.123 217 Q HA 0.309 4.649 4.340 0.001 0.000 0.199 217 Q C 1.011 177.190 176.000 0.300 0.000 0.966 217 Q CA 1.467 57.403 55.803 0.222 0.000 0.845 217 Q CB 0.050 29.022 28.738 0.391 0.000 0.907 217 Q HN 1.000 nan 8.270 nan 0.000 0.439 218 F N -1.588 118.358 119.950 -0.007 0.000 2.686 218 F HA 0.581 5.109 4.527 0.001 0.000 0.311 218 F C -1.064 174.673 175.800 -0.105 0.000 1.128 218 F CA -1.844 56.113 58.000 -0.073 0.000 0.946 218 F CB 1.062 39.999 39.000 -0.104 0.000 1.336 218 F HN -0.191 nan 8.300 nan 0.000 0.457 219 I N 0.043 120.594 120.570 -0.032 0.000 2.892 219 I HA 0.890 5.060 4.170 0.001 0.000 0.306 219 I C -1.633 174.414 176.117 -0.117 0.000 1.078 219 I CA -1.474 59.725 61.300 -0.169 0.000 1.032 219 I CB 2.209 40.103 38.000 -0.176 0.000 1.229 219 I HN 0.509 nan 8.210 nan 0.000 0.435 220 V N 4.679 124.466 119.914 -0.212 0.000 2.444 220 V HA 0.476 4.597 4.120 0.001 0.000 0.294 220 V C -0.268 175.655 176.094 -0.286 0.000 1.022 220 V CA -0.577 61.574 62.300 -0.250 0.000 0.850 220 V CB 1.727 33.367 31.823 -0.305 0.000 0.992 220 V HN 0.570 nan 8.190 nan 0.000 0.426 221 V N 3.459 123.215 119.914 -0.263 0.000 2.444 221 V HA 0.485 4.606 4.120 0.001 0.000 0.294 221 V C 0.096 176.093 176.094 -0.162 0.000 1.022 221 V CA -0.337 61.797 62.300 -0.278 0.000 0.850 221 V CB 1.949 33.515 31.823 -0.427 0.000 0.992 221 V HN 0.831 nan 8.190 nan 0.000 0.426 222 S N 3.690 119.330 115.700 -0.099 0.000 2.448 222 S HA 0.596 5.066 4.470 0.001 0.000 0.320 222 S C -0.115 174.478 174.600 -0.012 0.000 1.071 222 S CA -0.297 57.891 58.200 -0.022 0.000 1.113 222 S CB 0.737 63.952 63.200 0.025 0.000 0.972 222 S HN 0.748 nan 8.310 nan 0.000 0.465 223 S N 3.713 119.392 115.700 -0.036 0.000 2.549 223 S HA 0.637 5.107 4.470 0.001 0.000 0.297 223 S C -0.782 173.759 174.600 -0.098 0.000 1.115 223 S CA -0.902 57.247 58.200 -0.086 0.000 1.059 223 S CB 1.356 64.472 63.200 -0.141 0.000 1.046 223 S HN 0.869 nan 8.310 nan 0.000 0.506 224 E N 0.227 120.355 120.200 -0.120 0.000 2.390 224 E HA 0.780 5.131 4.350 0.001 0.000 0.277 224 E C -0.610 175.861 176.600 -0.215 0.000 0.939 224 E CA -1.349 54.954 56.400 -0.162 0.000 0.769 224 E CB 1.828 31.500 29.700 -0.046 0.000 1.251 224 E HN 0.732 nan 8.360 nan 0.000 0.450 225 G N 0.973 109.535 108.800 -0.398 0.000 2.466 225 G HA2 0.505 4.466 3.960 0.001 0.000 0.291 225 G HA3 0.505 4.466 3.960 0.001 0.000 0.291 225 G C -3.216 171.242 174.900 -0.736 0.000 1.460 225 G CA -0.963 43.642 45.100 -0.825 0.000 0.791 225 G HN 0.426 nan 8.290 nan 0.000 0.505 226 P HA 0.347 nan 4.420 nan 0.000 0.284 226 P C -0.609 176.597 177.300 -0.157 0.000 1.292 226 P CA -0.538 62.382 63.100 -0.299 0.000 0.800 226 P CB 1.074 32.636 31.700 -0.230 0.000 1.188 227 K N 0.015 120.381 120.400 -0.058 0.000 2.473 227 K HA 0.323 4.644 4.320 0.001 0.000 0.277 227 K C 0.856 177.415 176.600 -0.069 0.000 1.052 227 K CA 0.660 56.909 56.287 -0.063 0.000 1.114 227 K CB -0.580 31.864 32.500 -0.094 0.000 0.869 227 K HN 0.645 nan 8.250 nan 0.000 0.481 228 G N 2.288 111.057 108.800 -0.052 0.000 2.911 228 G HA2 0.285 4.246 3.960 0.001 0.000 0.299 228 G HA3 0.285 4.246 3.960 0.001 0.000 0.299 228 G C -1.341 173.547 174.900 -0.020 0.000 1.283 228 G CA -0.566 44.505 45.100 -0.047 0.000 0.805 228 G HN 0.467 nan 8.290 nan 0.000 0.548 229 D N -0.403 119.981 120.400 -0.027 0.000 2.340 229 D HA 0.396 5.036 4.640 0.001 0.000 0.243 229 D C 0.154 176.428 176.300 -0.043 0.000 0.988 229 D CA -0.612 53.375 54.000 -0.022 0.000 0.959 229 D CB 2.069 42.850 40.800 -0.032 0.000 1.226 229 D HN 0.498 nan 8.370 nan 0.000 0.509 230 R N 1.132 121.598 120.500 -0.056 0.000 2.502 230 R HA 0.100 4.441 4.340 0.001 0.000 0.292 230 R C 0.158 176.348 176.300 -0.184 0.000 0.998 230 R CA -0.108 55.904 56.100 -0.147 0.000 1.056 230 R CB -0.191 29.913 30.300 -0.327 0.000 0.939 230 R HN 0.447 nan 8.270 nan 0.000 0.411 231 I N 2.402 122.823 120.570 -0.249 0.000 3.021 231 I HA 0.281 4.452 4.170 0.001 0.000 0.303 231 I C 0.170 176.198 176.117 -0.148 0.000 1.044 231 I CA -1.087 60.107 61.300 -0.177 0.000 1.266 231 I CB 0.846 38.690 38.000 -0.261 0.000 1.447 231 I HN 0.439 nan 8.210 nan 0.000 0.593 232 V N 0.459 120.367 119.914 -0.010 0.000 2.686 232 V HA 0.280 4.401 4.120 0.001 0.000 0.295 232 V C -0.027 176.043 176.094 -0.040 0.000 1.055 232 V CA -0.506 61.776 62.300 -0.029 0.000 1.050 232 V CB 0.371 32.217 31.823 0.038 0.000 0.984 232 V HN 0.730 nan 8.190 nan 0.000 0.482 233 D N 3.767 124.108 120.400 -0.098 0.000 2.443 233 D HA 0.293 4.934 4.640 0.001 0.000 0.239 233 D C 0.097 176.454 176.300 0.095 0.000 1.136 233 D CA 0.969 54.916 54.000 -0.088 0.000 0.879 233 D CB 0.137 40.890 40.800 -0.079 0.000 1.195 233 D HN 1.145 nan 8.370 nan 0.000 0.443 234 H N -0.719 118.339 119.070 -0.020 0.000 2.917 234 H HA 0.405 4.961 4.556 0.001 0.000 0.299 234 H C -1.570 173.854 175.328 0.160 0.000 1.418 234 H CA -0.963 55.102 56.048 0.029 0.000 1.138 234 H CB 0.785 30.537 29.762 -0.018 0.000 1.830 234 H HN 0.446 nan 8.280 nan 0.000 0.514 235 Y N -0.545 119.839 120.300 0.140 0.000 2.644 235 Y HA 0.663 5.213 4.550 0.001 0.000 0.338 235 Y C -1.633 173.855 175.900 -0.687 0.000 1.119 235 Y CA -1.071 56.903 58.100 -0.211 0.000 1.060 235 Y CB 1.618 39.998 38.460 -0.134 0.000 1.294 235 Y HN 0.724 nan 8.280 nan 0.000 0.472 236 H N 0.318 119.357 119.070 -0.052 0.000 2.690 236 H HA 0.380 4.936 4.556 0.001 0.000 0.368 236 H C -0.749 174.419 175.328 -0.268 0.000 1.150 236 H CA -0.730 55.096 56.048 -0.369 0.000 1.174 236 H CB 2.481 31.689 29.762 -0.924 0.000 1.684 236 H HN 0.951 nan 8.280 nan 0.000 0.538 237 E N 0.801 120.831 120.200 -0.283 0.000 2.389 237 E HA 0.044 4.395 4.350 0.001 0.000 0.199 237 E C 0.037 176.250 176.600 -0.646 0.000 0.978 237 E CA 0.360 56.458 56.400 -0.503 0.000 0.912 237 E CB 0.638 29.857 29.700 -0.801 0.000 0.907 237 E HN 0.538 nan 8.360 nan 0.000 0.494 238 Y N -0.610 119.657 120.300 -0.054 0.000 2.641 238 Y HA 0.191 4.742 4.550 0.001 0.000 0.248 238 Y C -0.119 175.817 175.900 0.060 0.000 1.170 238 Y CA -0.695 57.418 58.100 0.023 0.000 1.201 238 Y CB 0.566 39.074 38.460 0.080 0.000 1.232 238 Y HN 0.104 nan 8.280 nan 0.000 0.537 239 H N -3.804 115.321 119.070 0.091 0.000 3.037 239 H HA 0.556 5.113 4.556 0.001 0.000 0.355 239 H C -1.106 174.209 175.328 -0.021 0.000 1.263 239 H CA -1.138 54.929 56.048 0.033 0.000 1.129 239 H CB 1.089 30.843 29.762 -0.014 0.000 1.861 239 H HN -0.219 nan 8.280 nan 0.000 0.546 240 T N 1.445 116.054 114.554 0.092 0.000 2.845 240 T HA 0.261 4.611 4.350 0.001 0.000 0.288 240 T C -0.464 174.275 174.700 0.065 0.000 0.980 240 T CA -0.537 61.583 62.100 0.033 0.000 1.071 240 T CB 0.857 69.805 68.868 0.133 0.000 0.941 240 T HN 0.634 nan 8.240 nan 0.000 0.487 241 E N 1.427 121.609 120.200 -0.031 0.000 2.212 241 E HA 0.563 4.914 4.350 0.001 0.000 0.268 241 E C -1.088 175.441 176.600 -0.118 0.000 0.902 241 E CA -0.586 55.757 56.400 -0.095 0.000 0.779 241 E CB 1.509 31.163 29.700 -0.076 0.000 1.172 241 E HN 0.462 nan 8.360 nan 0.000 0.409 242 T N 3.045 117.449 114.554 -0.250 0.000 2.900 242 T HA 0.583 4.933 4.350 0.001 0.000 0.295 242 T C -1.693 172.798 174.700 -0.350 0.000 1.044 242 T CA -0.448 61.529 62.100 -0.205 0.000 0.995 242 T CB 0.437 69.241 68.868 -0.106 0.000 1.072 242 T HN 0.317 nan 8.240 nan 0.000 0.473 243 F N 3.001 122.827 119.950 -0.206 0.000 2.536 243 F HA 0.511 5.039 4.527 0.001 0.000 0.322 243 F C -0.983 174.847 175.800 0.050 0.000 1.144 243 F CA -0.925 57.016 58.000 -0.099 0.000 0.924 243 F CB 1.521 40.431 39.000 -0.149 0.000 1.181 243 F HN 0.461 nan 8.300 nan 0.000 0.438 244 Y N 3.703 124.117 120.300 0.190 0.000 2.326 244 Y HA 0.445 4.996 4.550 0.001 0.000 0.331 244 Y C -0.519 175.479 175.900 0.164 0.000 0.962 244 Y CA -1.717 56.539 58.100 0.260 0.000 1.167 244 Y CB 1.028 39.692 38.460 0.340 0.000 1.148 244 Y HN 0.740 nan 8.280 nan 0.000 0.463 245 C N 8.004 127.186 119.300 -0.197 0.000 2.627 245 C HA 0.281 4.742 4.460 0.001 0.000 0.404 245 C C 1.140 175.978 174.990 -0.254 0.000 1.340 245 C CA -0.072 58.843 59.018 -0.173 0.000 1.758 245 C CB -1.514 26.150 27.740 -0.127 0.000 2.501 245 C HN 1.079 nan 8.230 nan 0.000 0.588 246 L N 3.253 124.422 121.223 -0.090 0.000 2.362 246 L HA 0.400 4.740 4.340 0.001 0.000 0.204 246 L C 0.959 177.840 176.870 0.018 0.000 1.060 246 L CA 0.530 55.351 54.840 -0.031 0.000 0.827 246 L CB -0.158 41.948 42.059 0.077 0.000 1.027 246 L HN 0.714 nan 8.230 nan 0.000 0.474 247 E N -1.388 118.841 120.200 0.049 0.000 2.390 247 E HA 0.458 4.809 4.350 0.001 0.000 0.277 247 E C -0.252 176.397 176.600 0.083 0.000 0.939 247 E CA -0.018 56.445 56.400 0.104 0.000 0.769 247 E CB 1.942 31.778 29.700 0.226 0.000 1.251 247 E HN 0.098 nan 8.360 nan 0.000 0.450 248 G N 1.851 110.713 108.800 0.104 0.000 2.578 248 G HA2 -0.304 3.657 3.960 0.001 0.000 0.275 248 G HA3 -0.304 3.657 3.960 0.001 0.000 0.275 248 G C -0.634 174.286 174.900 0.033 0.000 1.271 248 G CA 0.130 45.279 45.100 0.081 0.000 0.941 248 G HN 0.515 nan 8.290 nan 0.000 0.564 249 Q N -0.133 119.682 119.800 0.025 0.000 2.353 249 Q HA 0.626 4.967 4.340 0.001 0.000 0.268 249 Q C 0.209 176.201 176.000 -0.014 0.000 1.045 249 Q CA -0.561 55.241 55.803 -0.002 0.000 0.811 249 Q CB 1.922 30.661 28.738 0.002 0.000 1.305 249 Q HN 0.743 nan 8.270 nan 0.000 0.447 250 M N -0.543 119.035 119.600 -0.038 0.000 2.602 250 M HA 0.665 5.146 4.480 0.001 0.000 0.312 250 M C -0.735 175.504 176.300 -0.102 0.000 1.181 250 M CA -0.863 54.416 55.300 -0.035 0.000 0.910 250 M CB 2.080 34.672 32.600 -0.013 0.000 1.723 250 M HN 0.196 nan 8.290 nan 0.000 0.459 251 T N 3.381 117.860 114.554 -0.126 0.000 2.824 251 T HA 0.721 5.072 4.350 0.001 0.000 0.280 251 T C -0.350 174.081 174.700 -0.447 0.000 0.995 251 T CA -0.596 61.288 62.100 -0.360 0.000 1.009 251 T CB 1.129 69.717 68.868 -0.466 0.000 0.955 251 T HN 0.624 nan 8.240 nan 0.000 0.452 252 M N 1.993 121.229 119.600 -0.606 0.000 2.690 252 M HA 0.525 5.005 4.480 0.001 0.000 0.302 252 M C -1.375 174.548 176.300 -0.629 0.000 1.234 252 M CA -0.836 54.203 55.300 -0.435 0.000 0.853 252 M CB 2.752 35.154 32.600 -0.329 0.000 1.748 252 M HN 0.474 nan 8.290 nan 0.000 0.469 253 W N 0.832 122.056 121.300 -0.127 0.000 2.715 253 W HA 0.456 5.117 4.660 0.001 0.000 0.331 253 W C -1.276 175.185 176.519 -0.096 0.000 1.031 253 W CA -0.562 56.723 57.345 -0.099 0.000 1.237 253 W CB 2.215 31.618 29.460 -0.095 0.000 1.378 253 W HN 0.459 nan 8.180 nan 0.000 0.454 254 T N 2.347 116.974 114.554 0.121 0.000 2.841 254 T HA 0.075 4.425 4.350 0.001 0.000 0.285 254 T C -0.273 174.472 174.700 0.075 0.000 0.991 254 T CA -0.623 61.526 62.100 0.081 0.000 0.966 254 T CB 1.358 70.245 68.868 0.031 0.000 0.962 254 T HN 0.231 nan 8.240 nan 0.000 0.438 255 D N 3.091 123.531 120.400 0.066 0.000 3.028 255 D HA -0.190 4.450 4.640 0.001 0.000 0.201 255 D C 1.302 177.630 176.300 0.047 0.000 1.273 255 D CA 2.196 56.220 54.000 0.040 0.000 0.678 255 D CB -0.854 39.956 40.800 0.017 0.000 0.910 255 D HN 1.122 nan 8.370 nan 0.000 0.390 256 G N 1.014 109.855 108.800 0.069 0.000 4.240 256 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 256 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 256 G C -0.032 174.939 174.900 0.118 0.000 1.712 256 G CA 0.002 45.147 45.100 0.076 0.000 1.374 256 G HN 0.521 nan 8.290 nan 0.000 0.631 257 Q N 1.849 121.695 119.800 0.077 0.000 2.364 257 Q HA 0.480 4.821 4.340 0.001 0.000 0.267 257 Q C 0.012 176.022 176.000 0.018 0.000 0.999 257 Q CA 0.194 56.027 55.803 0.050 0.000 0.886 257 Q CB 1.277 30.020 28.738 0.008 0.000 1.243 257 Q HN 0.655 nan 8.270 nan 0.000 0.415 258 E N 2.554 122.723 120.200 -0.051 0.000 2.259 258 E HA 0.269 4.619 4.350 0.001 0.000 0.281 258 E C -1.082 175.315 176.600 -0.338 0.000 1.037 258 E CA -0.688 55.471 56.400 -0.401 0.000 0.854 258 E CB 0.453 29.978 29.700 -0.292 0.000 1.051 258 E HN 0.493 nan 8.360 nan 0.000 0.409 259 I N 1.233 121.551 120.570 -0.419 0.000 2.545 259 I HA 0.322 4.492 4.170 0.001 0.000 0.292 259 I C -0.531 175.409 176.117 -0.296 0.000 1.040 259 I CA -1.030 60.108 61.300 -0.268 0.000 1.068 259 I CB 1.595 39.490 38.000 -0.175 0.000 1.251 259 I HN 0.477 nan 8.210 nan 0.000 0.424 260 Q N 4.401 124.080 119.800 -0.202 0.000 2.279 260 Q HA 0.588 4.929 4.340 0.001 0.000 0.256 260 Q C -1.480 174.444 176.000 -0.126 0.000 0.937 260 Q CA -0.436 55.265 55.803 -0.171 0.000 0.933 260 Q CB 1.077 29.743 28.738 -0.119 0.000 1.189 260 Q HN 0.765 nan 8.270 nan 0.000 0.417 261 L N 4.236 125.385 121.223 -0.123 0.000 2.295 261 L HA 0.474 4.814 4.340 0.001 0.000 0.285 261 L C 0.033 176.866 176.870 -0.063 0.000 1.035 261 L CA -0.706 54.081 54.840 -0.089 0.000 0.806 261 L CB 1.399 43.399 42.059 -0.099 0.000 1.214 261 L HN 0.727 nan 8.230 nan 0.000 0.426 262 N N 2.921 121.592 118.700 -0.048 0.000 2.518 262 N HA 0.469 5.209 4.740 0.001 0.000 0.284 262 N C -2.544 172.933 175.510 -0.056 0.000 1.230 262 N CA -1.565 51.463 53.050 -0.036 0.000 0.941 262 N CB 1.599 40.075 38.487 -0.020 0.000 1.219 262 N HN 0.225 nan 8.380 nan 0.000 0.560 263 P HA 0.102 nan 4.420 nan 0.000 0.267 263 P C 0.522 177.758 177.300 -0.107 0.000 1.205 263 P CA 0.757 63.804 63.100 -0.089 0.000 0.765 263 P CB 0.283 31.961 31.700 -0.036 0.000 0.828 264 G N 1.986 110.636 108.800 -0.249 0.000 2.213 264 G HA2 -0.168 3.793 3.960 0.001 0.000 0.226 264 G HA3 -0.168 3.793 3.960 0.001 0.000 0.226 264 G C -0.093 174.771 174.900 -0.059 0.000 0.992 264 G CA -0.404 44.599 45.100 -0.162 0.000 0.632 264 G HN 0.481 nan 8.290 nan 0.000 0.511 265 D N -0.091 120.267 120.400 -0.071 0.000 2.304 265 D HA 0.623 5.263 4.640 0.001 0.000 0.247 265 D C -0.425 176.012 176.300 0.229 0.000 1.089 265 D CA 0.089 54.132 54.000 0.072 0.000 0.910 265 D CB 1.249 42.055 40.800 0.011 0.000 1.199 265 D HN 0.165 nan 8.370 nan 0.000 0.426 266 F N 1.913 121.958 119.950 0.158 0.000 2.540 266 F HA 0.506 5.033 4.527 0.001 0.000 0.317 266 F C -1.740 174.137 175.800 0.127 0.000 1.104 266 F CA -1.075 57.073 58.000 0.246 0.000 0.913 266 F CB 1.199 40.402 39.000 0.338 0.000 1.170 266 F HN 0.122 nan 8.300 nan 0.000 0.450 267 L N 6.264 127.104 121.223 -0.638 0.000 2.381 267 L HA 0.444 4.785 4.340 0.001 0.000 0.274 267 L C -1.528 174.878 176.870 -0.774 0.000 0.988 267 L CA -0.456 54.052 54.840 -0.553 0.000 0.824 267 L CB 1.457 43.365 42.059 -0.250 0.000 1.263 267 L HN 0.778 nan 8.230 nan 0.000 0.410 268 H N 4.147 122.705 119.070 -0.854 0.000 2.476 268 H HA 0.684 5.241 4.556 0.001 0.000 0.328 268 H C -1.506 173.674 175.328 -0.246 0.000 1.073 268 H CA -0.831 54.876 56.048 -0.570 0.000 1.229 268 H CB 1.497 30.789 29.762 -0.784 0.000 1.432 268 H HN 0.396 nan 8.280 nan 0.000 0.477 269 V N 8.952 128.816 119.914 -0.084 0.000 2.266 269 V HA 0.249 4.370 4.120 0.001 0.000 0.266 269 V C -2.205 173.800 176.094 -0.147 0.000 1.036 269 V CA -1.406 60.864 62.300 -0.050 0.000 0.828 269 V CB 0.437 32.299 31.823 0.065 0.000 1.081 269 V HN 0.806 nan 8.190 nan 0.000 0.449 270 P HA 0.309 nan 4.420 nan 0.000 0.274 270 P C -0.056 177.178 177.300 -0.109 0.000 1.256 270 P CA -0.186 62.816 63.100 -0.164 0.000 0.795 270 P CB 1.035 32.677 31.700 -0.097 0.000 1.038 271 A N 1.405 124.158 122.820 -0.112 0.000 2.483 271 A HA 0.104 4.424 4.320 0.001 0.000 0.238 271 A C 0.857 178.375 177.584 -0.110 0.000 1.070 271 A CA 0.204 52.158 52.037 -0.138 0.000 0.770 271 A CB -1.097 17.813 19.000 -0.149 0.000 1.008 271 A HN 0.731 nan 8.150 nan 0.000 0.497 272 N N -0.714 117.933 118.700 -0.089 0.000 2.850 272 N HA -0.131 4.610 4.740 0.001 0.000 0.249 272 N C -0.305 175.080 175.510 -0.209 0.000 1.060 272 N CA 1.670 54.596 53.050 -0.206 0.000 0.825 272 N CB -1.936 36.420 38.487 -0.219 0.000 1.132 272 N HN 0.724 nan 8.380 nan 0.000 0.564 273 T N 0.868 115.362 114.554 -0.099 0.000 2.767 273 T HA 0.477 4.828 4.350 0.001 0.000 0.288 273 T C 0.765 175.494 174.700 0.049 0.000 0.963 273 T CA -0.505 61.568 62.100 -0.045 0.000 1.019 273 T CB 2.279 71.140 68.868 -0.011 0.000 0.923 273 T HN -0.078 nan 8.240 nan 0.000 0.468 274 V N 6.291 126.243 119.914 0.064 0.000 2.614 274 V HA 0.351 4.471 4.120 0.001 0.000 0.291 274 V C 0.253 176.485 176.094 0.230 0.000 1.049 274 V CA -0.172 62.236 62.300 0.180 0.000 1.038 274 V CB -0.002 31.869 31.823 0.081 0.000 0.980 274 V HN 1.012 nan 8.190 nan 0.000 0.481 275 H N 2.197 121.257 119.070 -0.016 0.000 3.068 275 H HA 0.730 5.286 4.556 0.001 0.000 0.342 275 H C -1.003 174.282 175.328 -0.071 0.000 1.284 275 H CA -0.551 55.483 56.048 -0.024 0.000 1.181 275 H CB 1.550 31.306 29.762 -0.010 0.000 1.898 275 H HN 0.677 nan 8.280 nan 0.000 0.540 276 S N 1.163 116.590 115.700 -0.454 0.000 2.688 276 S HA 0.764 5.235 4.470 0.001 0.000 0.275 276 S C -1.457 173.200 174.600 0.095 0.000 1.175 276 S CA -0.427 57.591 58.200 -0.303 0.000 0.818 276 S CB 2.235 65.285 63.200 -0.250 0.000 1.157 276 S HN 1.098 nan 8.310 nan 0.000 0.482 277 Y N -1.203 119.153 120.300 0.093 0.000 2.744 277 Y HA 0.858 5.409 4.550 0.001 0.000 0.330 277 Y C -0.940 175.102 175.900 0.237 0.000 1.263 277 Y CA -1.213 56.988 58.100 0.169 0.000 1.065 277 Y CB 1.041 39.494 38.460 -0.010 0.000 1.306 277 Y HN 1.070 nan 8.280 nan 0.000 0.459 278 R N 1.400 122.106 120.500 0.343 0.000 2.643 278 R HA 0.649 4.990 4.340 0.001 0.000 0.269 278 R C -2.215 174.208 176.300 0.206 0.000 1.037 278 R CA -0.777 55.449 56.100 0.210 0.000 0.894 278 R CB 1.891 32.352 30.300 0.267 0.000 1.238 278 R HN 0.892 nan 8.270 nan 0.000 0.459 279 L N 3.344 124.649 121.223 0.137 0.000 2.307 279 L HA 0.396 4.737 4.340 0.001 0.000 0.282 279 L C -0.121 176.763 176.870 0.023 0.000 1.051 279 L CA -0.594 54.286 54.840 0.067 0.000 0.804 279 L CB 1.683 43.751 42.059 0.014 0.000 1.197 279 L HN 0.714 nan 8.230 nan 0.000 0.431 280 D N 0.201 120.610 120.400 0.015 0.000 2.469 280 D HA 0.122 4.763 4.640 0.001 0.000 0.213 280 D C 0.079 176.392 176.300 0.022 0.000 1.135 280 D CA 0.341 54.346 54.000 0.009 0.000 0.834 280 D CB 1.083 41.885 40.800 0.003 0.000 1.009 280 D HN 0.366 nan 8.370 nan 0.000 0.507 281 S N -0.946 114.782 115.700 0.047 0.000 2.600 281 S HA 0.258 4.729 4.470 0.001 0.000 0.300 281 S C 1.006 175.729 174.600 0.205 0.000 1.087 281 S CA -0.719 57.562 58.200 0.135 0.000 0.965 281 S CB 1.569 64.863 63.200 0.157 0.000 1.089 281 S HN 0.172 nan 8.310 nan 0.000 0.496 282 H N -0.083 119.062 119.070 0.124 0.000 2.489 282 H HA -0.088 4.469 4.556 0.001 0.000 0.295 282 H C -0.298 175.226 175.328 0.327 0.000 1.082 282 H CA 1.126 57.284 56.048 0.182 0.000 1.295 282 H CB 0.092 29.957 29.762 0.172 0.000 1.380 282 H HN 0.519 nan 8.280 nan 0.000 0.548 283 Y N 1.316 121.776 120.300 0.266 0.000 2.331 283 Y HA 0.258 4.808 4.550 0.001 0.000 0.326 283 Y C -1.109 174.892 175.900 0.168 0.000 1.020 283 Y CA -0.717 57.537 58.100 0.257 0.000 1.136 283 Y CB 1.748 40.325 38.460 0.194 0.000 1.157 283 Y HN -0.186 nan 8.280 nan 0.000 0.444 284 T N 6.417 120.753 114.554 -0.363 0.000 2.848 284 T HA 0.466 4.816 4.350 0.001 0.000 0.285 284 T C -1.322 173.144 174.700 -0.391 0.000 0.995 284 T CA -0.983 60.975 62.100 -0.238 0.000 0.970 284 T CB 1.651 70.452 68.868 -0.112 0.000 0.976 284 T HN 0.521 nan 8.240 nan 0.000 0.441 285 K N 3.131 123.412 120.400 -0.198 0.000 2.468 285 K HA 0.738 5.059 4.320 0.001 0.000 0.252 285 K C -1.295 175.286 176.600 -0.032 0.000 0.932 285 K CA -0.842 55.376 56.287 -0.114 0.000 0.794 285 K CB 1.645 34.143 32.500 -0.004 0.000 1.241 285 K HN 0.786 nan 8.250 nan 0.000 0.428 286 M N 0.936 120.522 119.600 -0.022 0.000 2.569 286 M HA 0.523 5.004 4.480 0.001 0.000 0.279 286 M C -1.707 174.612 176.300 0.032 0.000 1.253 286 M CA -1.105 54.203 55.300 0.012 0.000 0.867 286 M CB 2.013 34.607 32.600 -0.010 0.000 1.727 286 M HN 0.186 nan 8.290 nan 0.000 0.467 287 V N 0.852 120.822 119.914 0.093 0.000 2.628 287 V HA 0.971 5.092 4.120 0.001 0.000 0.306 287 V C -0.450 175.631 176.094 -0.022 0.000 1.045 287 V CA -0.061 62.272 62.300 0.055 0.000 0.905 287 V CB 1.956 33.877 31.823 0.163 0.000 0.997 287 V HN 1.067 nan 8.190 nan 0.000 0.436 288 G N 5.209 113.918 108.800 -0.152 0.000 2.422 288 G HA2 0.586 4.547 3.960 0.001 0.000 0.317 288 G HA3 0.586 4.547 3.960 0.001 0.000 0.317 288 G C -1.144 173.581 174.900 -0.292 0.000 1.210 288 G CA -0.411 44.521 45.100 -0.280 0.000 0.930 288 G HN 0.851 nan 8.290 nan 0.000 0.468 289 V N 3.634 123.332 119.914 -0.360 0.000 2.394 289 V HA 0.475 4.595 4.120 0.001 0.000 0.282 289 V C -0.000 175.860 176.094 -0.390 0.000 1.031 289 V CA -0.580 61.455 62.300 -0.441 0.000 0.881 289 V CB 1.200 32.595 31.823 -0.713 0.000 0.982 289 V HN 0.580 nan 8.190 nan 0.000 0.451 290 L N 5.609 126.668 121.223 -0.273 0.000 2.349 290 L HA 0.734 5.074 4.340 0.001 0.000 0.278 290 L C -0.914 175.883 176.870 -0.123 0.000 0.996 290 L CA -0.693 54.026 54.840 -0.203 0.000 0.825 290 L CB 1.856 43.800 42.059 -0.192 0.000 1.243 290 L HN 0.340 nan 8.230 nan 0.000 0.412 291 V N 3.815 123.679 119.914 -0.083 0.000 2.525 291 V HA 0.396 4.517 4.120 0.001 0.000 0.299 291 V C -2.177 174.015 176.094 0.164 0.000 1.034 291 V CA -1.647 60.675 62.300 0.036 0.000 0.863 291 V CB 2.161 33.970 31.823 -0.024 0.000 0.999 291 V HN 0.541 nan 8.190 nan 0.000 0.423 292 P HA 0.171 nan 4.420 nan 0.000 0.272 292 P C 0.366 177.716 177.300 0.083 0.000 1.254 292 P CA -0.024 63.165 63.100 0.148 0.000 0.795 292 P CB 0.556 32.344 31.700 0.146 0.000 1.022 293 G N 0.544 109.376 108.800 0.054 0.000 2.977 293 G HA2 0.396 4.356 3.960 0.001 0.000 0.306 293 G HA3 0.396 4.356 3.960 0.001 0.000 0.306 293 G C 0.142 175.044 174.900 0.003 0.000 0.885 293 G CA -0.252 44.842 45.100 -0.011 0.000 1.649 293 G HN 0.433 nan 8.290 nan 0.000 0.514 294 L N -1.011 120.224 121.223 0.020 0.000 3.128 294 L HA 0.554 4.894 4.340 0.001 0.000 0.277 294 L C 1.291 178.231 176.870 0.116 0.000 1.171 294 L CA -0.043 54.838 54.840 0.069 0.000 1.008 294 L CB -0.345 41.779 42.059 0.107 0.000 1.442 294 L HN 0.189 nan 8.230 nan 0.000 0.584 295 F N 1.691 121.547 119.950 -0.156 0.000 2.710 295 F HA 0.196 4.724 4.527 0.001 0.000 0.298 295 F C 2.183 177.998 175.800 0.025 0.000 1.137 295 F CA 0.627 58.531 58.000 -0.159 0.000 1.444 295 F CB 0.053 38.741 39.000 -0.520 0.000 1.111 295 F HN 0.401 nan 8.300 nan 0.000 0.580 296 E N 1.101 121.321 120.200 0.033 0.000 2.113 296 E HA -0.270 4.081 4.350 0.001 0.000 0.210 296 E C -0.712 175.890 176.600 0.003 0.000 1.040 296 E CA 2.075 58.513 56.400 0.063 0.000 0.847 296 E CB -1.079 28.616 29.700 -0.008 0.000 0.755 296 E HN 0.188 nan 8.360 nan 0.000 0.459 297 P HA -0.160 nan 4.420 nan 0.000 0.220 297 P C 1.085 178.277 177.300 -0.181 0.000 1.144 297 P CA 0.964 64.006 63.100 -0.096 0.000 0.800 297 P CB -0.312 31.348 31.700 -0.067 0.000 0.772 298 F N -0.169 119.436 119.950 -0.575 0.000 2.134 298 F HA -0.162 4.366 4.527 0.001 0.000 0.299 298 F C 1.973 177.393 175.800 -0.634 0.000 1.097 298 F CA 1.425 58.967 58.000 -0.763 0.000 1.264 298 F CB -0.938 37.114 39.000 -1.581 0.000 1.001 298 F HN -0.238 nan 8.300 nan 0.000 0.479 299 F N 0.713 120.465 119.950 -0.331 0.000 2.134 299 F HA -0.116 4.412 4.527 0.001 0.000 0.299 299 F C 2.472 178.013 175.800 -0.432 0.000 1.097 299 F CA 1.614 59.337 58.000 -0.462 0.000 1.264 299 F CB -0.589 38.195 39.000 -0.360 0.000 1.001 299 F HN -0.162 nan 8.300 nan 0.000 0.479 300 R N -0.737 119.675 120.500 -0.147 0.000 2.153 300 R HA -0.031 4.309 4.340 0.001 0.000 0.218 300 R C 1.919 178.110 176.300 -0.181 0.000 1.072 300 R CA 1.544 57.562 56.100 -0.137 0.000 0.990 300 R CB -0.756 29.490 30.300 -0.090 0.000 0.889 300 R HN 0.226 nan 8.270 nan 0.000 0.452 301 T N 1.548 115.950 114.554 -0.253 0.000 2.735 301 T HA -0.049 4.301 4.350 0.001 0.000 0.256 301 T C 1.644 176.142 174.700 -0.336 0.000 1.042 301 T CA 0.653 62.599 62.100 -0.257 0.000 1.147 301 T CB -0.143 68.580 68.868 -0.241 0.000 0.865 301 T HN 0.036 nan 8.240 nan 0.000 0.421 302 L N 1.132 122.018 121.223 -0.561 0.000 2.109 302 L HA 0.314 4.654 4.340 0.001 0.000 0.207 302 L C 1.250 177.890 176.870 -0.383 0.000 1.086 302 L CA 1.101 55.603 54.840 -0.562 0.000 0.760 302 L CB -1.148 40.340 42.059 -0.951 0.000 0.910 302 L HN 0.246 nan 8.230 nan 0.000 0.437 303 G N -1.559 107.033 108.800 -0.347 0.000 2.557 303 G HA2 0.382 4.343 3.960 0.001 0.000 0.302 303 G HA3 0.382 4.343 3.960 0.001 0.000 0.302 303 G C -1.235 173.587 174.900 -0.130 0.000 1.311 303 G CA -0.564 44.415 45.100 -0.201 0.000 1.030 303 G HN 0.171 nan 8.290 nan 0.000 0.509 304 D N -0.269 120.094 120.400 -0.062 0.000 2.457 304 D HA 0.359 5.000 4.640 0.001 0.000 0.240 304 D C -2.580 173.739 176.300 0.031 0.000 1.041 304 D CA -0.912 53.078 54.000 -0.016 0.000 0.861 304 D CB 2.295 43.105 40.800 0.017 0.000 1.394 304 D HN -0.021 nan 8.370 nan 0.000 0.473 305 P HA 0.028 nan 4.420 nan 0.000 0.266 305 P C -1.174 176.208 177.300 0.138 0.000 1.195 305 P CA 0.340 63.474 63.100 0.056 0.000 0.768 305 P CB 0.253 31.963 31.700 0.018 0.000 0.838 306 Y N 1.709 121.989 120.300 -0.033 0.000 2.421 306 Y HA 0.230 4.781 4.550 0.001 0.000 0.339 306 Y C 0.965 176.821 175.900 -0.074 0.000 0.996 306 Y CA -0.447 57.627 58.100 -0.043 0.000 1.046 306 Y CB 1.762 40.205 38.460 -0.029 0.000 1.226 306 Y HN 0.314 nan 8.280 nan 0.000 0.445 307 E N 3.241 123.214 120.200 -0.379 0.000 2.102 307 E HA 0.110 4.460 4.350 0.001 0.000 0.190 307 E C 0.875 177.180 176.600 -0.491 0.000 0.971 307 E CA 0.684 56.908 56.400 -0.292 0.000 0.821 307 E CB -0.027 29.526 29.700 -0.246 0.000 0.777 307 E HN 0.850 nan 8.360 nan 0.000 0.460 308 G N 0.049 108.364 108.800 -0.807 0.000 2.699 308 G HA2 -0.024 3.936 3.960 0.001 0.000 0.246 308 G HA3 -0.024 3.936 3.960 0.001 0.000 0.246 308 G C 0.246 174.860 174.900 -0.476 0.000 1.219 308 G CA -0.207 44.541 45.100 -0.588 0.000 0.866 308 G HN 0.269 nan 8.290 nan 0.000 0.572 309 H N -0.659 118.537 119.070 0.210 0.000 3.058 309 H HA 0.328 4.884 4.556 0.001 0.000 0.266 309 H C 0.178 175.601 175.328 0.158 0.000 1.135 309 H CA -0.082 56.063 56.048 0.162 0.000 1.174 309 H CB 0.946 30.754 29.762 0.077 0.000 1.581 309 H HN 0.296 nan 8.280 nan 0.000 0.553 310 I N 0.648 121.300 120.570 0.137 0.000 3.074 310 I HA 0.237 4.408 4.170 0.001 0.000 0.310 310 I C -0.592 175.595 176.117 0.117 0.000 1.153 310 I CA -1.441 59.902 61.300 0.071 0.000 0.993 310 I CB 1.925 39.884 38.000 -0.067 0.000 1.237 310 I HN -0.149 nan 8.210 nan 0.000 0.443 311 F N 4.380 124.383 119.950 0.089 0.000 2.490 311 F HA 0.627 5.154 4.527 0.001 0.000 0.336 311 F C -2.413 173.442 175.800 0.091 0.000 1.178 311 F CA -1.687 56.314 58.000 0.001 0.000 1.301 311 F CB -1.105 37.876 39.000 -0.031 0.000 1.175 311 F HN 0.124 nan 8.300 nan 0.000 0.593 312 P HA 0.219 nan 4.420 nan 0.000 0.283 312 P C -0.102 177.382 177.300 0.306 0.000 1.271 312 P CA -0.645 62.637 63.100 0.303 0.000 0.841 312 P CB 1.841 33.709 31.700 0.280 0.000 1.122 313 C N 0.176 119.597 119.300 0.202 0.000 2.429 313 C HA -0.058 4.403 4.460 0.001 0.000 0.277 313 C C 1.365 176.439 174.990 0.141 0.000 1.262 313 C CA 1.106 60.226 59.018 0.169 0.000 1.733 313 C CB -1.243 26.562 27.740 0.109 0.000 2.010 313 C HN 0.564 nan 8.230 nan 0.000 0.483 314 K N 1.100 121.572 120.400 0.119 0.000 2.240 314 K HA 0.321 4.642 4.320 0.001 0.000 0.271 314 K C -2.671 173.979 176.600 0.084 0.000 1.018 314 K CA -1.586 54.753 56.287 0.087 0.000 0.874 314 K CB 0.847 33.391 32.500 0.073 0.000 1.098 314 K HN 0.068 nan 8.250 nan 0.000 0.458 315 P HA 0.079 nan 4.420 nan 0.000 0.271 315 P C -0.895 176.419 177.300 0.024 0.000 1.220 315 P CA -0.358 62.757 63.100 0.025 0.000 0.768 315 P CB 1.002 32.700 31.700 -0.002 0.000 0.848 316 Q N 1.380 121.192 119.800 0.019 0.000 2.407 316 Q HA 0.542 4.882 4.340 0.001 0.000 0.214 316 Q C 0.110 176.101 176.000 -0.015 0.000 1.043 316 Q CA -0.192 55.617 55.803 0.010 0.000 0.983 316 Q CB 0.244 28.989 28.738 0.013 0.000 1.211 316 Q HN 0.584 nan 8.270 nan 0.000 0.564 317 A N 0.822 123.630 122.820 -0.019 0.000 2.316 317 A HA 0.502 4.822 4.320 0.001 0.000 0.284 317 A C -0.935 176.599 177.584 -0.083 0.000 1.115 317 A CA -0.583 51.436 52.037 -0.029 0.000 0.812 317 A CB 0.149 19.148 19.000 -0.002 0.000 1.064 317 A HN 0.611 nan 8.150 nan 0.000 0.489 318 L N 2.204 123.349 121.223 -0.130 0.000 2.499 318 L HA 0.139 4.480 4.340 0.001 0.000 0.273 318 L C 0.867 177.556 176.870 -0.301 0.000 1.195 318 L CA 0.390 55.039 54.840 -0.318 0.000 0.882 318 L CB 0.109 41.823 42.059 -0.576 0.000 1.133 318 L HN 0.510 nan 8.230 nan 0.000 0.483 319 R N 4.084 124.385 120.500 -0.332 0.000 3.956 319 R HA 0.148 4.488 4.340 0.001 0.000 0.237 319 R C 0.772 176.950 176.300 -0.204 0.000 1.552 319 R CA -0.084 55.895 56.100 -0.202 0.000 1.529 319 R CB -0.448 29.755 30.300 -0.161 0.000 1.376 319 R HN 0.617 nan 8.270 nan 0.000 0.733 320 F N 1.229 121.155 119.950 -0.040 0.000 2.202 320 F HA -0.273 4.255 4.527 0.001 0.000 0.301 320 F C 2.201 177.985 175.800 -0.028 0.000 1.082 320 F CA 1.429 59.412 58.000 -0.027 0.000 1.313 320 F CB 0.027 39.019 39.000 -0.014 0.000 1.024 320 F HN 0.324 nan 8.300 nan 0.000 0.495 321 D N 0.501 120.998 120.400 0.162 0.000 2.133 321 D HA -0.218 4.423 4.640 0.001 0.000 0.195 321 D C 2.014 178.335 176.300 0.034 0.000 0.997 321 D CA 1.268 55.314 54.000 0.077 0.000 0.840 321 D CB -0.739 40.088 40.800 0.044 0.000 0.947 321 D HN 0.261 nan 8.370 nan 0.000 0.452 322 R N 0.061 120.559 120.500 -0.003 0.000 2.090 322 R HA 0.077 4.417 4.340 0.001 0.000 0.228 322 R C 2.752 179.032 176.300 -0.034 0.000 1.110 322 R CA 0.382 56.459 56.100 -0.039 0.000 0.973 322 R CB -0.360 29.887 30.300 -0.089 0.000 0.869 322 R HN 0.311 nan 8.270 nan 0.000 0.440 323 I N 0.935 121.494 120.570 -0.019 0.000 2.151 323 I HA -0.336 3.835 4.170 0.001 0.000 0.243 323 I C 2.384 178.535 176.117 0.056 0.000 1.080 323 I CA 1.315 62.633 61.300 0.029 0.000 1.339 323 I CB -0.213 37.859 38.000 0.119 0.000 1.039 323 I HN 0.128 nan 8.210 nan 0.000 0.409 324 L N 0.107 121.369 121.223 0.065 0.000 2.017 324 L HA -0.265 4.076 4.340 0.001 0.000 0.208 324 L C 2.712 179.598 176.870 0.027 0.000 1.073 324 L CA 1.544 56.413 54.840 0.048 0.000 0.745 324 L CB -0.449 41.638 42.059 0.047 0.000 0.894 324 L HN 0.281 nan 8.230 nan 0.000 0.432 325 Q N -0.712 119.098 119.800 0.017 0.000 2.217 325 Q HA -0.198 4.142 4.340 0.001 0.000 0.209 325 Q C 0.557 176.559 176.000 0.004 0.000 0.988 325 Q CA 1.049 56.855 55.803 0.005 0.000 0.878 325 Q CB -0.352 28.382 28.738 -0.006 0.000 0.909 325 Q HN 0.448 nan 8.270 nan 0.000 0.424 326 N N -0.790 117.914 118.700 0.007 0.000 2.815 326 N HA 0.539 5.279 4.740 0.001 0.000 0.315 326 N C -1.417 174.111 175.510 0.031 0.000 1.320 326 N CA -0.713 52.342 53.050 0.008 0.000 0.846 326 N CB 1.365 39.844 38.487 -0.012 0.000 1.344 326 N HN -0.098 nan 8.380 nan 0.000 0.593 327 I N 0.816 121.406 120.570 0.034 0.000 2.468 327 I HA 0.322 4.493 4.170 0.001 0.000 0.285 327 I C -1.133 175.038 176.117 0.089 0.000 1.039 327 I CA -0.266 61.070 61.300 0.059 0.000 1.074 327 I CB 1.547 39.574 38.000 0.046 0.000 1.228 327 I HN 0.391 nan 8.210 nan 0.000 0.436 328 E N 4.185 124.473 120.200 0.147 0.000 2.343 328 E HA 0.507 4.857 4.350 0.001 0.000 0.278 328 E C -0.761 176.034 176.600 0.325 0.000 0.910 328 E CA -0.876 55.673 56.400 0.249 0.000 0.757 328 E CB 2.204 32.058 29.700 0.257 0.000 1.218 328 E HN 0.612 nan 8.360 nan 0.000 0.435 329 A N 2.997 126.086 122.820 0.448 0.000 2.770 329 A HA 0.318 4.639 4.320 0.001 0.000 0.292 329 A C -0.725 176.969 177.584 0.184 0.000 1.604 329 A CA 0.461 52.701 52.037 0.338 0.000 1.271 329 A CB -0.729 18.522 19.000 0.419 0.000 1.075 329 A HN 0.314 nan 8.150 nan 0.000 0.573 330 L N 1.925 123.181 121.223 0.055 0.000 2.543 330 L HA 0.611 4.952 4.340 0.001 0.000 0.265 330 L C -2.016 174.666 176.870 -0.313 0.000 0.945 330 L CA -0.268 54.480 54.840 -0.153 0.000 0.869 330 L CB 2.266 44.331 42.059 0.010 0.000 1.294 330 L HN 0.368 nan 8.230 nan 0.000 0.405 331 D N 4.893 124.926 120.400 -0.611 0.000 2.649 331 D HA 0.480 5.121 4.640 0.001 0.000 0.249 331 D C -1.324 174.677 176.300 -0.499 0.000 1.112 331 D CA -0.141 53.455 54.000 -0.673 0.000 0.850 331 D CB 2.856 42.833 40.800 -1.373 0.000 1.399 331 D HN 0.319 nan 8.370 nan 0.000 0.503 332 L N 2.478 123.557 121.223 -0.240 0.000 2.322 332 L HA 0.305 4.645 4.340 0.001 0.000 0.281 332 L C -0.026 176.829 176.870 -0.025 0.000 1.014 332 L CA -0.671 54.112 54.840 -0.095 0.000 0.815 332 L CB 1.552 43.567 42.059 -0.072 0.000 1.247 332 L HN 0.267 nan 8.230 nan 0.000 0.421 333 K N 4.440 124.860 120.400 0.033 0.000 2.276 333 K HA 0.258 4.579 4.320 0.001 0.000 0.283 333 K C -0.342 176.251 176.600 -0.012 0.000 1.044 333 K CA -0.252 56.062 56.287 0.044 0.000 0.944 333 K CB 0.837 33.378 32.500 0.068 0.000 1.012 333 K HN 0.322 nan 8.250 nan 0.000 0.472 334 V N 0.000 119.905 119.914 -0.014 0.000 2.409 334 V HA 0.000 4.121 4.120 0.001 0.000 0.244 334 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 334 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556