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 1j6u_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKIHFVGIG GIGXSAVALH EFSNGNDVYG SNIEETERTA YLRKLGIPIF DATA SEQUENCE VPHSADNWYD PDLVIKTPAV RDDNPEIVRA RXERVPIENR LHYFRDTLKR DATA SEQUENCE EKKEEFAVTG TDGKTTTTAX VAHVLKHLRK SPTVFLGGIX DSLEHGNYEK DATA SEQUENCE GNGPVVYELD ESEEFFSEFS PNYLIITNAR GDHLENYGNS LTRYRSAFEK DATA SEQUENCE ISRNTDLVVT FAEDELTSHL GDVTFGVKKG TYTLEXRSAS RAEQKAXVEK DATA SEQUENCE NGKRYLELKL KVPGFHNVLN ALAVIALFDS LGYDLAPVLE ALEEFRGVHR DATA SEQUENCE RFSIAFHDPE TNIYVIDDYA HTPDEIRNLL QTAKEVFENE KIVVIFQPHR DATA SEQUENCE XXXXXXXXGN FAKALQLADE VVVTEVYDXX XXXXXXXSGK XIWDSLKSLG DATA SEQUENCE KEAYFVEKLP ELEKVISVSE NTVFLFVGAG DIIYSSRRFV ERYQSSK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.355 175.328 0.045 0.000 0.993 0 H CA 0.000 56.070 56.048 0.036 0.000 1.023 0 H CB 0.000 29.779 29.762 0.027 0.000 1.292 3 I N 3.159 123.702 120.570 -0.045 0.000 2.433 3 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 3 I C -0.408 175.483 176.117 -0.377 0.000 1.001 3 I CA -0.967 60.201 61.300 -0.221 0.000 1.119 3 I CB 1.812 39.665 38.000 -0.244 0.000 1.289 3 I HN 0.580 nan 8.210 nan 0.000 0.438 4 H N 5.912 124.581 119.070 -0.668 0.000 2.541 4 H HA 0.464 5.020 4.556 -0.000 0.000 0.316 4 H C -1.506 173.460 175.328 -0.603 0.000 1.043 4 H CA -0.628 54.919 56.048 -0.836 0.000 1.232 4 H CB 0.802 30.150 29.762 -0.691 0.000 1.406 4 H HN 0.381 nan 8.280 nan 0.000 0.469 5 F N 5.187 125.065 119.950 -0.121 0.000 2.361 5 F HA 0.221 4.748 4.527 -0.000 0.000 0.364 5 F C -0.405 175.486 175.800 0.152 0.000 1.120 5 F CA -0.794 57.209 58.000 0.005 0.000 1.102 5 F CB 1.281 40.254 39.000 -0.046 0.000 1.183 5 F HN 0.282 nan 8.300 nan 0.000 0.476 6 V N 3.324 123.403 119.914 0.274 0.000 2.353 6 V HA 0.538 4.658 4.120 -0.000 0.000 0.264 6 V C 0.674 176.921 176.094 0.255 0.000 1.049 6 V CA -0.109 62.345 62.300 0.258 0.000 0.896 6 V CB 0.416 32.259 31.823 0.034 0.000 1.025 6 V HN 1.029 nan 8.190 nan 0.000 0.475 7 G N 4.308 113.333 108.800 0.374 0.000 2.145 7 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.176 7 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.176 7 G C 0.576 175.603 174.900 0.210 0.000 1.013 7 G CA 0.079 45.355 45.100 0.293 0.000 0.689 7 G HN 0.709 nan 8.290 nan 0.000 0.506 8 I N 0.633 121.324 120.570 0.202 0.000 2.800 8 I HA 0.055 4.225 4.170 -0.000 0.000 0.266 8 I C 2.224 178.359 176.117 0.030 0.000 1.249 8 I CA 1.825 63.176 61.300 0.085 0.000 1.458 8 I CB 0.001 38.022 38.000 0.034 0.000 1.093 8 I HN 0.275 nan 8.210 nan 0.000 0.466 9 G N 0.141 108.982 108.800 0.069 0.000 2.813 9 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 9 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 9 G C 0.845 175.790 174.900 0.076 0.000 1.150 9 G CA 0.305 45.439 45.100 0.056 0.000 0.785 9 G HN 0.493 nan 8.290 nan 0.000 0.535 10 G N -0.058 108.796 108.800 0.090 0.000 2.539 10 G HA2 0.331 4.291 3.960 -0.000 0.000 0.258 10 G HA3 0.331 4.291 3.960 -0.000 0.000 0.258 10 G C 0.799 175.745 174.900 0.076 0.000 1.202 10 G CA -0.523 44.636 45.100 0.098 0.000 0.851 10 G HN 0.023 nan 8.290 nan 0.000 0.556 11 I N 1.365 121.984 120.570 0.081 0.000 2.179 11 I HA 0.043 4.213 4.170 -0.000 0.000 0.242 11 I C 2.132 178.288 176.117 0.064 0.000 1.088 11 I CA 1.519 62.857 61.300 0.063 0.000 1.357 11 I CB -0.680 37.355 38.000 0.059 0.000 1.051 11 I HN 0.535 nan 8.210 nan 0.000 0.409 15 A N 2.356 125.192 122.820 0.026 0.000 1.877 15 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 15 A C 2.157 179.811 177.584 0.117 0.000 1.186 15 A CA 2.131 54.234 52.037 0.109 0.000 0.620 15 A CB -1.089 18.083 19.000 0.286 0.000 0.822 15 A HN 0.689 nan 8.150 nan 0.000 0.443 16 V N -0.107 119.948 119.914 0.235 0.000 2.407 16 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 16 V C 3.027 179.200 176.094 0.131 0.000 1.055 16 V CA 1.864 64.401 62.300 0.396 0.000 1.049 16 V CB -1.280 30.834 31.823 0.483 0.000 0.662 16 V HN 0.618 nan 8.190 nan 0.000 0.455 17 A N -0.126 122.457 122.820 -0.395 0.000 1.877 17 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 17 A C 2.225 179.624 177.584 -0.307 0.000 1.186 17 A CA 1.778 53.327 52.037 -0.814 0.000 0.620 17 A CB -0.550 17.715 19.000 -1.226 0.000 0.822 17 A HN 0.484 nan 8.150 nan 0.000 0.443 18 L N -1.488 119.543 121.223 -0.320 0.000 2.046 18 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 18 L C 2.643 179.258 176.870 -0.425 0.000 1.077 18 L CA 1.838 56.477 54.840 -0.336 0.000 0.747 18 L CB -0.667 41.169 42.059 -0.372 0.000 0.896 18 L HN 0.647 nan 8.230 nan 0.000 0.432 19 H N 0.190 118.767 119.070 -0.821 0.000 2.289 19 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 19 H C 2.189 177.528 175.328 0.018 0.000 1.091 19 H CA 1.910 57.662 56.048 -0.494 0.000 1.274 19 H CB 0.114 29.897 29.762 0.034 0.000 1.364 19 H HN 0.180 nan 8.280 nan 0.000 0.490 20 E N -0.344 119.895 120.200 0.065 0.000 2.110 20 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 20 E C 2.206 178.869 176.600 0.104 0.000 0.988 20 E CA 0.874 57.342 56.400 0.115 0.000 0.804 20 E CB -0.642 29.266 29.700 0.347 0.000 0.745 20 E HN 0.510 nan 8.360 nan 0.000 0.458 21 F N 1.919 121.834 119.950 -0.058 0.000 2.134 21 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 21 F C 2.327 178.102 175.800 -0.041 0.000 1.097 21 F CA 1.367 59.333 58.000 -0.056 0.000 1.264 21 F CB -0.226 38.694 39.000 -0.133 0.000 1.001 21 F HN -0.145 nan 8.300 nan 0.000 0.479 22 S N 0.224 115.889 115.700 -0.058 0.000 2.447 22 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 22 S C 1.267 175.803 174.600 -0.107 0.000 1.006 22 S CA 0.953 59.107 58.200 -0.076 0.000 0.957 22 S CB -0.399 62.912 63.200 0.184 0.000 0.773 22 S HN 0.408 nan 8.310 nan 0.000 0.507 23 N N 0.707 119.336 118.700 -0.118 0.000 2.314 23 N HA 0.195 4.935 4.740 -0.000 0.000 0.200 23 N C 1.040 176.524 175.510 -0.043 0.000 1.135 23 N CA 0.564 53.565 53.050 -0.083 0.000 0.835 23 N CB 0.319 38.743 38.487 -0.106 0.000 0.989 23 N HN 0.424 nan 8.380 nan 0.000 0.478 24 G N 0.198 108.937 108.800 -0.102 0.000 2.143 24 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 24 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 24 G C 0.011 174.989 174.900 0.129 0.000 0.991 24 G CA -0.267 44.795 45.100 -0.063 0.000 0.689 24 G HN 0.285 nan 8.290 nan 0.000 0.522 25 N N 0.544 119.345 118.700 0.169 0.000 2.493 25 N HA 0.380 5.120 4.740 -0.000 0.000 0.275 25 N C -0.540 175.139 175.510 0.280 0.000 1.186 25 N CA -0.442 52.764 53.050 0.260 0.000 0.978 25 N CB 0.911 39.479 38.487 0.136 0.000 1.184 25 N HN 0.168 nan 8.380 nan 0.000 0.487 26 D N 1.047 121.587 120.400 0.232 0.000 2.338 26 D HA 0.190 4.830 4.640 -0.000 0.000 0.255 26 D C -0.985 175.448 176.300 0.222 0.000 1.237 26 D CA 0.025 54.162 54.000 0.229 0.000 0.883 26 D CB 0.333 41.246 40.800 0.188 0.000 1.087 26 D HN -0.007 nan 8.370 nan 0.000 0.485 27 V N 5.608 125.686 119.914 0.273 0.000 2.604 27 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 27 V C -0.540 175.702 176.094 0.246 0.000 1.043 27 V CA -0.662 61.798 62.300 0.268 0.000 0.888 27 V CB 1.370 33.352 31.823 0.265 0.000 0.995 27 V HN 0.531 nan 8.190 nan 0.000 0.429 28 Y N 2.131 122.483 120.300 0.087 0.000 2.725 28 Y HA 0.962 5.512 4.550 -0.000 0.000 0.333 28 Y C -0.263 175.650 175.900 0.023 0.000 1.242 28 Y CA -0.313 57.764 58.100 -0.039 0.000 1.059 28 Y CB 1.522 39.923 38.460 -0.098 0.000 1.306 28 Y HN 0.938 nan 8.280 nan 0.000 0.454 29 G N 0.162 108.949 108.800 -0.021 0.000 2.489 29 G HA2 0.597 4.557 3.960 -0.000 0.000 0.305 29 G HA3 0.597 4.557 3.960 -0.000 0.000 0.305 29 G C -1.699 173.294 174.900 0.155 0.000 1.311 29 G CA -0.494 44.572 45.100 -0.057 0.000 0.813 29 G HN 1.504 nan 8.290 nan 0.000 0.480 30 S N -1.085 114.765 115.700 0.250 0.000 2.607 30 S HA 0.844 5.314 4.470 -0.000 0.000 0.273 30 S C -1.080 173.675 174.600 0.258 0.000 1.148 30 S CA -0.836 57.555 58.200 0.317 0.000 0.833 30 S CB 2.470 65.999 63.200 0.548 0.000 1.130 30 S HN 1.036 nan 8.310 nan 0.000 0.470 31 N N -0.753 117.942 118.700 -0.008 0.000 2.591 31 N HA 0.448 5.188 4.740 -0.000 0.000 0.263 31 N C 0.175 175.404 175.510 -0.468 0.000 1.308 31 N CA -0.620 52.347 53.050 -0.138 0.000 0.837 31 N CB 1.650 40.140 38.487 0.006 0.000 1.548 31 N HN 0.722 nan 8.380 nan 0.000 0.493 32 I N 0.265 120.609 120.570 -0.378 0.000 2.315 32 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 32 I C 0.296 176.353 176.117 -0.099 0.000 1.117 32 I CA 1.276 62.430 61.300 -0.243 0.000 1.404 32 I CB 0.071 38.067 38.000 -0.006 0.000 1.071 32 I HN 0.660 nan 8.210 nan 0.000 0.419 33 E N -0.152 120.024 120.200 -0.039 0.000 2.433 33 E HA 0.343 4.693 4.350 -0.000 0.000 0.273 33 E C -0.897 175.704 176.600 0.003 0.000 0.950 33 E CA -0.888 55.508 56.400 -0.007 0.000 0.796 33 E CB 1.047 30.768 29.700 0.034 0.000 1.330 33 E HN -0.130 nan 8.360 nan 0.000 0.455 34 E N 0.619 120.816 120.200 -0.004 0.000 2.366 34 E HA 0.306 4.656 4.350 -0.000 0.000 0.266 34 E C -0.855 175.778 176.600 0.054 0.000 1.051 34 E CA 0.210 56.612 56.400 0.004 0.000 0.884 34 E CB 1.148 30.833 29.700 -0.025 0.000 1.006 34 E HN 0.617 nan 8.360 nan 0.000 0.417 35 T N -0.093 114.511 114.554 0.083 0.000 2.838 35 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 35 T C 0.666 175.454 174.700 0.148 0.000 1.113 35 T CA -0.337 61.855 62.100 0.154 0.000 1.008 35 T CB 1.033 69.981 68.868 0.133 0.000 1.259 35 T HN 0.397 nan 8.240 nan 0.000 0.520 36 E N 0.441 120.740 120.200 0.166 0.000 2.204 36 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 36 E C 1.866 178.543 176.600 0.128 0.000 0.989 36 E CA 0.907 57.390 56.400 0.138 0.000 0.824 36 E CB -0.198 29.565 29.700 0.105 0.000 0.756 36 E HN 0.388 nan 8.360 nan 0.000 0.477 37 R N 0.564 121.127 120.500 0.105 0.000 2.073 37 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 37 R C 2.665 179.011 176.300 0.076 0.000 1.134 37 R CA 2.047 58.210 56.100 0.106 0.000 0.952 37 R CB -1.779 28.560 30.300 0.066 0.000 0.850 37 R HN 0.639 nan 8.270 nan 0.000 0.433 38 T N -1.070 113.508 114.554 0.040 0.000 2.720 38 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 38 T C 2.017 176.700 174.700 -0.028 0.000 1.037 38 T CA 1.454 63.544 62.100 -0.016 0.000 1.144 38 T CB -0.403 68.455 68.868 -0.017 0.000 0.864 38 T HN 0.206 nan 8.240 nan 0.000 0.444 39 A N 0.602 123.435 122.820 0.023 0.000 1.877 39 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 39 A C 2.216 179.803 177.584 0.004 0.000 1.186 39 A CA 1.670 53.716 52.037 0.015 0.000 0.620 39 A CB -1.339 17.698 19.000 0.062 0.000 0.822 39 A HN 0.595 nan 8.150 nan 0.000 0.443 40 Y N 0.630 120.907 120.300 -0.038 0.000 2.145 40 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 40 Y C 2.021 177.859 175.900 -0.103 0.000 1.145 40 Y CA 1.829 59.902 58.100 -0.044 0.000 1.148 40 Y CB -0.352 38.096 38.460 -0.020 0.000 0.981 40 Y HN 0.207 nan 8.280 nan 0.000 0.507 41 L N -0.286 120.808 121.223 -0.215 0.000 2.131 41 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 41 L C 2.553 179.181 176.870 -0.403 0.000 1.092 41 L CA 1.327 55.941 54.840 -0.375 0.000 0.759 41 L CB -0.528 41.367 42.059 -0.272 0.000 0.903 41 L HN 0.222 nan 8.230 nan 0.000 0.435 42 R N 0.118 120.446 120.500 -0.288 0.000 2.090 42 R HA -0.138 4.202 4.340 -0.000 0.000 0.228 42 R C 2.239 178.386 176.300 -0.255 0.000 1.110 42 R CA 0.863 56.809 56.100 -0.256 0.000 0.973 42 R CB -0.153 30.034 30.300 -0.188 0.000 0.869 42 R HN 0.264 nan 8.270 nan 0.000 0.440 43 K N 0.887 121.123 120.400 -0.274 0.000 2.280 43 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 43 K C 1.827 178.260 176.600 -0.279 0.000 1.047 43 K CA 0.832 56.975 56.287 -0.241 0.000 0.942 43 K CB 0.057 32.423 32.500 -0.224 0.000 0.739 43 K HN 0.152 nan 8.250 nan 0.000 0.457 44 L N -0.950 120.022 121.223 -0.419 0.000 2.492 44 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 44 L C 1.044 177.773 176.870 -0.235 0.000 1.132 44 L CA 0.636 55.259 54.840 -0.362 0.000 0.850 44 L CB 0.193 41.879 42.059 -0.621 0.000 0.966 44 L HN 0.452 nan 8.230 nan 0.000 0.454 45 G N 0.731 109.382 108.800 -0.249 0.000 2.135 45 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.183 45 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.183 45 G C -0.026 174.759 174.900 -0.192 0.000 1.004 45 G CA -0.549 44.459 45.100 -0.154 0.000 0.677 45 G HN 0.205 nan 8.290 nan 0.000 0.512 46 I N 1.359 121.736 120.570 -0.323 0.000 2.331 46 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 46 I C -2.113 173.835 176.117 -0.281 0.000 0.998 46 I CA -2.481 58.635 61.300 -0.306 0.000 1.267 46 I CB 1.792 39.526 38.000 -0.444 0.000 1.386 46 I HN -0.149 nan 8.210 nan 0.000 0.476 47 P HA 0.203 nan 4.420 nan 0.000 0.276 47 P C -0.979 175.976 177.300 -0.575 0.000 1.253 47 P CA 0.060 62.875 63.100 -0.474 0.000 0.766 47 P CB 0.373 31.820 31.700 -0.423 0.000 0.845 48 I N 4.955 125.095 120.570 -0.716 0.000 2.447 48 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 48 I C -0.504 175.235 176.117 -0.630 0.000 1.023 48 I CA -0.806 60.193 61.300 -0.501 0.000 1.083 48 I CB 0.929 38.772 38.000 -0.262 0.000 1.245 48 I HN 0.185 nan 8.210 nan 0.000 0.434 49 F N 5.612 125.588 119.950 0.045 0.000 2.427 49 F HA 0.613 5.140 4.527 -0.000 0.000 0.346 49 F C 0.259 176.081 175.800 0.037 0.000 1.120 49 F CA -0.933 57.103 58.000 0.060 0.000 1.033 49 F CB 1.766 40.846 39.000 0.133 0.000 1.126 49 F HN 0.002 nan 8.300 nan 0.000 0.462 50 V N 4.715 124.725 119.914 0.160 0.000 2.638 50 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 50 V C -1.827 174.309 176.094 0.070 0.000 1.052 50 V CA -1.206 61.125 62.300 0.051 0.000 0.885 50 V CB 1.917 33.739 31.823 -0.001 0.000 0.999 50 V HN 0.654 nan 8.190 nan 0.000 0.424 51 P HA 0.446 nan 4.420 nan 0.000 0.332 51 P C -0.764 176.552 177.300 0.027 0.000 1.298 51 P CA -0.618 62.461 63.100 -0.035 0.000 0.755 51 P CB 0.679 32.369 31.700 -0.016 0.000 1.465 52 H N -0.623 118.527 119.070 0.133 0.000 2.764 52 H HA 0.400 4.956 4.556 -0.000 0.000 0.341 52 H C 0.270 175.671 175.328 0.121 0.000 1.072 52 H CA 0.465 56.603 56.048 0.150 0.000 1.444 52 H CB 0.286 30.124 29.762 0.126 0.000 1.458 52 H HN 0.319 nan 8.280 nan 0.000 0.572 53 S N 0.935 116.801 115.700 0.275 0.000 2.548 53 S HA 0.413 4.883 4.470 -0.000 0.000 0.278 53 S C 0.589 175.286 174.600 0.162 0.000 1.150 53 S CA -0.126 58.173 58.200 0.164 0.000 0.907 53 S CB 0.915 64.185 63.200 0.116 0.000 1.108 53 S HN 0.685 nan 8.310 nan 0.000 0.459 54 A N 2.641 125.515 122.820 0.090 0.000 2.178 54 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 54 A C 1.534 179.161 177.584 0.071 0.000 1.157 54 A CA 1.616 53.693 52.037 0.067 0.000 0.689 54 A CB -0.645 18.325 19.000 -0.051 0.000 0.787 54 A HN 0.834 nan 8.150 nan 0.000 0.465 55 D N 0.858 121.282 120.400 0.040 0.000 2.178 55 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 55 D C 0.304 176.562 176.300 -0.070 0.000 0.980 55 D CA 0.761 54.746 54.000 -0.026 0.000 0.842 55 D CB -0.207 40.580 40.800 -0.022 0.000 0.948 55 D HN 0.357 nan 8.370 nan 0.000 0.472 56 N N 0.553 119.287 118.700 0.056 0.000 3.111 56 N HA -0.038 4.702 4.740 -0.000 0.000 0.302 56 N C -0.545 175.224 175.510 0.431 0.000 1.317 56 N CA 0.060 53.154 53.050 0.073 0.000 1.151 56 N CB -0.359 38.275 38.487 0.246 0.000 1.456 56 N HN 0.331 nan 8.380 nan 0.000 0.547 57 W N 0.599 121.824 121.300 -0.125 0.000 2.532 57 W HA 0.252 4.912 4.660 -0.000 0.000 0.321 57 W C -1.326 174.893 176.519 -0.499 0.000 1.037 57 W CA -0.617 56.736 57.345 0.014 0.000 1.220 57 W CB 0.853 30.290 29.460 -0.038 0.000 1.361 57 W HN 0.115 nan 8.180 nan 0.000 0.468 58 Y N 4.186 124.236 120.300 -0.418 0.000 2.629 58 Y HA 0.079 4.629 4.550 -0.000 0.000 0.282 58 Y C 0.078 175.771 175.900 -0.345 0.000 0.994 58 Y CA -0.863 57.004 58.100 -0.388 0.000 1.126 58 Y CB -0.138 37.935 38.460 -0.646 0.000 1.187 58 Y HN 0.346 nan 8.280 nan 0.000 0.600 59 D N 1.167 121.272 120.400 -0.493 0.000 2.803 59 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 59 D C -2.529 173.672 176.300 -0.166 0.000 1.182 59 D CA 0.353 54.231 54.000 -0.203 0.000 0.726 59 D CB -0.389 40.445 40.800 0.056 0.000 0.987 59 D HN 0.273 nan 8.370 nan 0.000 0.412 60 P HA 0.147 nan 4.420 nan 0.000 0.276 60 P C 0.361 177.605 177.300 -0.095 0.000 1.244 60 P CA -0.271 62.746 63.100 -0.138 0.000 0.801 60 P CB 1.139 32.709 31.700 -0.216 0.000 1.006 61 D N -0.072 120.291 120.400 -0.063 0.000 2.346 61 D HA 0.127 4.767 4.640 -0.000 0.000 0.206 61 D C 0.357 176.624 176.300 -0.054 0.000 1.001 61 D CA 0.858 54.837 54.000 -0.035 0.000 0.871 61 D CB 0.265 41.043 40.800 -0.037 0.000 0.943 61 D HN 0.141 nan 8.370 nan 0.000 0.518 62 L N 0.268 121.423 121.223 -0.113 0.000 2.505 62 L HA 0.384 4.724 4.340 -0.000 0.000 0.259 62 L C -1.699 175.020 176.870 -0.252 0.000 0.952 62 L CA -0.798 53.946 54.840 -0.159 0.000 0.840 62 L CB 2.568 44.522 42.059 -0.175 0.000 1.358 62 L HN -0.358 nan 8.230 nan 0.000 0.409 63 V N 5.414 125.180 119.914 -0.246 0.000 2.531 63 V HA 0.581 4.701 4.120 -0.000 0.000 0.301 63 V C -0.327 175.558 176.094 -0.348 0.000 1.034 63 V CA -0.377 61.746 62.300 -0.295 0.000 0.865 63 V CB 1.836 33.544 31.823 -0.191 0.000 0.995 63 V HN 0.604 nan 8.190 nan 0.000 0.424 64 I N 5.691 125.981 120.570 -0.467 0.000 2.474 64 I HA 0.602 4.772 4.170 -0.000 0.000 0.294 64 I C -0.289 175.720 176.117 -0.179 0.000 1.005 64 I CA -0.653 60.401 61.300 -0.409 0.000 1.113 64 I CB 1.980 39.563 38.000 -0.695 0.000 1.289 64 I HN 0.650 nan 8.210 nan 0.000 0.436 65 K N 2.923 123.274 120.400 -0.082 0.000 2.435 65 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 65 K C -0.647 175.977 176.600 0.040 0.000 0.954 65 K CA -0.705 55.577 56.287 -0.009 0.000 0.820 65 K CB 2.120 34.595 32.500 -0.043 0.000 1.292 65 K HN 0.612 nan 8.250 nan 0.000 0.436 66 T N -1.621 112.975 114.554 0.070 0.000 2.874 66 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 66 T C -1.796 172.938 174.700 0.057 0.000 0.994 66 T CA -1.711 60.440 62.100 0.085 0.000 1.015 66 T CB 1.023 69.956 68.868 0.108 0.000 1.028 66 T HN 0.392 nan 8.240 nan 0.000 0.523 67 P HA -0.003 nan 4.420 nan 0.000 0.220 67 P C 1.281 178.605 177.300 0.039 0.000 1.144 67 P CA 1.104 64.231 63.100 0.044 0.000 0.800 67 P CB -0.212 31.521 31.700 0.055 0.000 0.772 68 A N -0.999 121.854 122.820 0.054 0.000 2.067 68 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 68 A C 1.008 178.617 177.584 0.041 0.000 1.156 68 A CA 0.305 52.375 52.037 0.054 0.000 0.683 68 A CB -0.890 18.157 19.000 0.078 0.000 0.808 68 A HN 0.022 nan 8.150 nan 0.000 0.455 69 V N 3.544 123.474 119.914 0.026 0.000 2.450 69 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 69 V C 0.754 176.833 176.094 -0.024 0.000 1.019 69 V CA -0.070 62.221 62.300 -0.016 0.000 1.062 69 V CB -0.358 31.436 31.823 -0.048 0.000 0.979 69 V HN 0.627 nan 8.190 nan 0.000 0.477 70 R N 3.610 124.096 120.500 -0.023 0.000 2.528 70 R HA 0.359 4.699 4.340 -0.000 0.000 0.271 70 R C 0.156 176.434 176.300 -0.037 0.000 1.056 70 R CA -0.885 55.203 56.100 -0.020 0.000 1.117 70 R CB 0.855 31.152 30.300 -0.006 0.000 1.085 70 R HN 0.479 nan 8.270 nan 0.000 0.530 71 D N 1.081 121.461 120.400 -0.033 0.000 2.309 71 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 71 D C 0.590 176.864 176.300 -0.043 0.000 0.968 71 D CA 1.377 55.352 54.000 -0.041 0.000 0.882 71 D CB -0.067 40.711 40.800 -0.036 0.000 0.918 71 D HN 0.610 nan 8.370 nan 0.000 0.503 72 D N -0.753 119.627 120.400 -0.033 0.000 2.328 72 D HA -0.084 4.556 4.640 -0.000 0.000 0.221 72 D C 0.485 176.766 176.300 -0.031 0.000 1.072 72 D CA -0.366 53.616 54.000 -0.031 0.000 0.850 72 D CB -0.723 40.066 40.800 -0.019 0.000 0.922 72 D HN -0.111 nan 8.370 nan 0.000 0.516 73 N N 2.107 120.780 118.700 -0.046 0.000 2.440 73 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 73 N C -1.254 174.226 175.510 -0.050 0.000 1.239 73 N CA -1.061 51.955 53.050 -0.057 0.000 0.909 73 N CB 1.498 39.908 38.487 -0.127 0.000 1.066 73 N HN -0.070 nan 8.380 nan 0.000 0.474 74 P HA -0.172 nan 4.420 nan 0.000 0.217 74 P C 0.513 177.788 177.300 -0.042 0.000 1.148 74 P CA 1.501 64.587 63.100 -0.024 0.000 0.828 74 P CB 0.404 32.113 31.700 0.015 0.000 0.783 75 E N -0.832 119.365 120.200 -0.004 0.000 2.107 75 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 75 E C 2.075 178.637 176.600 -0.062 0.000 0.982 75 E CA 0.626 57.042 56.400 0.027 0.000 0.809 75 E CB -0.264 29.494 29.700 0.097 0.000 0.756 75 E HN 0.169 nan 8.360 nan 0.000 0.459 76 I N 0.604 121.120 120.570 -0.090 0.000 2.353 76 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 76 I C 2.293 178.339 176.117 -0.118 0.000 1.119 76 I CA 0.827 62.069 61.300 -0.097 0.000 1.417 76 I CB -0.812 37.133 38.000 -0.092 0.000 1.078 76 I HN 0.002 nan 8.210 nan 0.000 0.421 77 V N 1.182 121.022 119.914 -0.123 0.000 2.295 77 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 77 V C 2.775 178.739 176.094 -0.217 0.000 1.049 77 V CA 1.927 64.144 62.300 -0.138 0.000 1.024 77 V CB -0.723 31.033 31.823 -0.111 0.000 0.648 77 V HN 0.330 nan 8.190 nan 0.000 0.447 78 R N 1.237 121.553 120.500 -0.307 0.000 2.080 78 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 78 R C 2.200 178.091 176.300 -0.683 0.000 1.137 78 R CA 2.185 57.953 56.100 -0.554 0.000 0.943 78 R CB -1.106 28.730 30.300 -0.773 0.000 0.846 78 R HN 0.403 nan 8.270 nan 0.000 0.431 79 A N 1.334 123.794 122.820 -0.601 0.000 1.917 79 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 79 A C 1.267 178.774 177.584 -0.129 0.000 1.182 79 A CA 1.401 53.298 52.037 -0.234 0.000 0.633 79 A CB -0.566 18.508 19.000 0.124 0.000 0.819 79 A HN 0.353 nan 8.150 nan 0.000 0.448 83 R N -0.779 119.708 120.500 -0.021 0.000 3.875 83 R HA -0.134 4.206 4.340 -0.000 0.000 0.321 83 R C -0.599 175.726 176.300 0.041 0.000 1.196 83 R CA 0.926 57.029 56.100 0.004 0.000 0.868 83 R CB -2.967 27.335 30.300 0.003 0.000 1.333 83 R HN 0.122 nan 8.270 nan 0.000 0.522 84 V N 3.553 123.521 119.914 0.089 0.000 2.508 84 V HA 0.162 4.282 4.120 -0.000 0.000 0.281 84 V C -1.064 175.063 176.094 0.054 0.000 1.041 84 V CA -1.045 61.328 62.300 0.121 0.000 1.016 84 V CB 1.242 33.235 31.823 0.284 0.000 0.984 84 V HN 0.043 nan 8.190 nan 0.000 0.478 85 P HA 0.154 nan 4.420 nan 0.000 0.265 85 P C -0.759 176.519 177.300 -0.038 0.000 1.193 85 P CA 0.296 63.391 63.100 -0.009 0.000 0.765 85 P CB 0.791 32.487 31.700 -0.005 0.000 0.823 86 I N 2.212 122.751 120.570 -0.053 0.000 2.465 86 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 86 I C 0.495 176.558 176.117 -0.090 0.000 1.014 86 I CA -0.558 60.692 61.300 -0.083 0.000 1.093 86 I CB 2.205 40.161 38.000 -0.074 0.000 1.267 86 I HN 0.327 nan 8.210 nan 0.000 0.431 87 E N 4.382 124.513 120.200 -0.114 0.000 2.312 87 E HA 0.419 4.769 4.350 -0.000 0.000 0.267 87 E C -1.134 175.433 176.600 -0.055 0.000 0.894 87 E CA -0.870 55.489 56.400 -0.068 0.000 0.773 87 E CB 1.643 31.348 29.700 0.009 0.000 1.241 87 E HN 0.450 nan 8.360 nan 0.000 0.432 88 N N 2.226 120.924 118.700 -0.003 0.000 2.479 88 N HA 0.114 4.854 4.740 -0.000 0.000 0.285 88 N C 0.707 176.308 175.510 0.151 0.000 1.075 88 N CA -0.041 53.029 53.050 0.033 0.000 0.967 88 N CB 1.429 39.904 38.487 -0.021 0.000 1.137 88 N HN 0.547 nan 8.380 nan 0.000 0.472 89 R N 1.974 122.567 120.500 0.157 0.000 2.168 89 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 89 R C 1.829 178.336 176.300 0.344 0.000 1.123 89 R CA 1.597 57.845 56.100 0.247 0.000 0.928 89 R CB -0.389 30.026 30.300 0.192 0.000 0.873 89 R HN 0.574 nan 8.270 nan 0.000 0.434 90 L N -0.592 120.818 121.223 0.313 0.000 1.989 90 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 90 L C 2.583 179.780 176.870 0.545 0.000 1.071 90 L CA 2.172 57.297 54.840 0.475 0.000 0.749 90 L CB -0.592 41.766 42.059 0.498 0.000 0.890 90 L HN 0.488 nan 8.230 nan 0.000 0.431 91 H N -1.600 117.574 119.070 0.175 0.000 2.352 91 H HA -0.308 4.248 4.556 -0.000 0.000 0.299 91 H C 2.045 177.483 175.328 0.184 0.000 1.097 91 H CA 2.424 58.488 56.048 0.027 0.000 1.311 91 H CB -0.224 29.365 29.762 -0.289 0.000 1.377 91 H HN 0.381 nan 8.280 nan 0.000 0.504 92 Y N -0.435 119.971 120.300 0.178 0.000 2.242 92 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 92 Y C 2.075 178.052 175.900 0.130 0.000 1.137 92 Y CA 1.464 59.645 58.100 0.134 0.000 1.181 92 Y CB -0.681 37.874 38.460 0.158 0.000 0.989 92 Y HN 0.317 nan 8.280 nan 0.000 0.527 93 F N 1.043 121.050 119.950 0.094 0.000 2.102 93 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 93 F C 2.650 178.362 175.800 -0.148 0.000 1.105 93 F CA 2.119 60.089 58.000 -0.051 0.000 1.239 93 F CB -0.709 38.329 39.000 0.063 0.000 0.991 93 F HN -0.041 nan 8.300 nan 0.000 0.474 94 R N 0.184 120.584 120.500 -0.167 0.000 2.091 94 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 94 R C 1.895 177.869 176.300 -0.544 0.000 1.136 94 R CA 2.024 57.757 56.100 -0.611 0.000 0.959 94 R CB -0.529 29.309 30.300 -0.770 0.000 0.856 94 R HN 0.254 nan 8.270 nan 0.000 0.437 95 D N -0.792 119.344 120.400 -0.440 0.000 2.144 95 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 95 D C 1.690 177.755 176.300 -0.392 0.000 0.984 95 D CA 1.338 55.113 54.000 -0.375 0.000 0.834 95 D CB -0.336 40.285 40.800 -0.298 0.000 0.955 95 D HN 0.191 nan 8.370 nan 0.000 0.465 96 T N 0.614 114.867 114.554 -0.502 0.000 2.788 96 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 96 T C 2.083 176.569 174.700 -0.356 0.000 1.044 96 T CA 0.509 62.365 62.100 -0.408 0.000 1.139 96 T CB -0.101 68.549 68.868 -0.363 0.000 0.867 96 T HN 0.114 nan 8.240 nan 0.000 0.454 97 L N 0.280 121.170 121.223 -0.555 0.000 2.056 97 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 97 L C 2.659 179.368 176.870 -0.269 0.000 1.078 97 L CA 1.293 55.860 54.840 -0.455 0.000 0.749 97 L CB -0.435 41.255 42.059 -0.616 0.000 0.901 97 L HN 0.183 nan 8.230 nan 0.000 0.433 98 K N 0.028 120.256 120.400 -0.287 0.000 2.074 98 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 98 K C 2.275 178.799 176.600 -0.125 0.000 1.048 98 K CA 1.519 57.689 56.287 -0.195 0.000 0.926 98 K CB -0.140 32.241 32.500 -0.199 0.000 0.713 98 K HN 0.249 nan 8.250 nan 0.000 0.444 99 R N 0.559 120.987 120.500 -0.120 0.000 2.075 99 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 99 R C 2.169 178.462 176.300 -0.012 0.000 1.126 99 R CA 0.940 57.008 56.100 -0.053 0.000 0.963 99 R CB -0.027 30.251 30.300 -0.037 0.000 0.858 99 R HN 0.145 nan 8.270 nan 0.000 0.435 100 E N 1.078 121.273 120.200 -0.008 0.000 2.130 100 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 100 E C 0.182 176.802 176.600 0.034 0.000 0.998 100 E CA 0.793 57.222 56.400 0.048 0.000 0.806 100 E CB 0.044 29.776 29.700 0.054 0.000 0.738 100 E HN 0.045 nan 8.360 nan 0.000 0.459 101 K N 0.789 121.185 120.400 -0.007 0.000 3.451 101 K HA -0.205 4.115 4.320 -0.000 0.000 0.273 101 K C -0.187 176.427 176.600 0.025 0.000 0.944 101 K CA 0.811 57.095 56.287 -0.005 0.000 0.734 101 K CB -1.384 31.116 32.500 -0.001 0.000 1.437 101 K HN 0.224 nan 8.250 nan 0.000 0.454 102 K N 0.155 120.577 120.400 0.037 0.000 2.378 102 K HA 0.311 4.631 4.320 -0.000 0.000 0.244 102 K C -0.135 176.506 176.600 0.068 0.000 1.039 102 K CA -0.882 55.451 56.287 0.076 0.000 0.863 102 K CB 1.729 34.304 32.500 0.125 0.000 1.326 102 K HN 0.229 nan 8.250 nan 0.000 0.460 103 E N 1.826 122.087 120.200 0.102 0.000 2.316 103 E HA 0.011 4.361 4.350 -0.000 0.000 0.275 103 E C -1.083 175.586 176.600 0.114 0.000 1.029 103 E CA 0.145 56.574 56.400 0.050 0.000 0.871 103 E CB 0.693 30.472 29.700 0.133 0.000 1.022 103 E HN 0.305 nan 8.360 nan 0.000 0.418 104 E N 3.697 123.870 120.200 -0.045 0.000 2.158 104 E HA 0.257 4.607 4.350 -0.000 0.000 0.271 104 E C -1.276 175.283 176.600 -0.068 0.000 0.911 104 E CA -0.591 55.875 56.400 0.110 0.000 0.767 104 E CB 1.082 30.916 29.700 0.224 0.000 1.120 104 E HN 0.343 nan 8.360 nan 0.000 0.405 105 F N 2.006 121.967 119.950 0.019 0.000 2.361 105 F HA 0.453 4.980 4.527 -0.000 0.000 0.364 105 F C 0.284 175.866 175.800 -0.363 0.000 1.117 105 F CA -0.642 57.336 58.000 -0.036 0.000 1.071 105 F CB 1.394 40.418 39.000 0.040 0.000 1.188 105 F HN 0.397 nan 8.300 nan 0.000 0.464 106 A N 3.165 125.809 122.820 -0.293 0.000 2.337 106 A HA 0.898 5.218 4.320 -0.000 0.000 0.329 106 A C -1.141 176.329 177.584 -0.190 0.000 1.146 106 A CA -0.688 51.011 52.037 -0.564 0.000 0.800 106 A CB 1.258 19.952 19.000 -0.509 0.000 1.220 106 A HN 0.484 nan 8.150 nan 0.000 0.472 107 V N 1.129 120.950 119.914 -0.155 0.000 2.588 107 V HA 0.783 4.903 4.120 -0.000 0.000 0.304 107 V C 0.145 176.235 176.094 -0.007 0.000 1.042 107 V CA -0.241 62.033 62.300 -0.043 0.000 0.877 107 V CB 1.779 33.580 31.823 -0.036 0.000 0.996 107 V HN 1.100 nan 8.190 nan 0.000 0.425 108 T N 2.044 116.620 114.554 0.036 0.000 2.812 108 T HA 0.923 5.273 4.350 -0.000 0.000 0.294 108 T C -0.432 174.309 174.700 0.068 0.000 1.159 108 T CA 0.284 62.406 62.100 0.035 0.000 1.008 108 T CB 1.932 70.818 68.868 0.031 0.000 1.289 108 T HN 1.685 nan 8.240 nan 0.000 0.514 109 G N 0.388 109.230 108.800 0.071 0.000 2.359 109 G HA2 0.243 4.203 3.960 -0.000 0.000 0.314 109 G HA3 0.243 4.203 3.960 -0.000 0.000 0.314 109 G C 0.373 175.340 174.900 0.111 0.000 1.364 109 G CA 0.344 45.499 45.100 0.091 0.000 0.978 109 G HN 0.709 nan 8.290 nan 0.000 0.615 110 T N 0.195 114.822 114.554 0.122 0.000 2.770 110 T HA 0.167 4.517 4.350 -0.000 0.000 0.258 110 T C 0.328 175.100 174.700 0.121 0.000 1.039 110 T CA 1.690 63.875 62.100 0.142 0.000 1.143 110 T CB -0.184 68.760 68.868 0.128 0.000 0.866 110 T HN 0.528 nan 8.240 nan 0.000 0.428 111 D N -0.969 119.482 120.400 0.085 0.000 2.619 111 D HA 0.490 5.130 4.640 -0.000 0.000 0.241 111 D C 0.749 177.075 176.300 0.043 0.000 1.087 111 D CA 0.035 54.084 54.000 0.082 0.000 0.851 111 D CB 1.906 42.757 40.800 0.085 0.000 1.474 111 D HN 0.335 nan 8.370 nan 0.000 0.478 112 G N 1.978 110.811 108.800 0.055 0.000 2.195 112 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.246 112 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.246 112 G C 1.112 176.013 174.900 0.001 0.000 0.984 112 G CA 0.715 45.824 45.100 0.015 0.000 0.633 112 G HN 0.548 nan 8.290 nan 0.000 0.525 113 K N 0.281 120.696 120.400 0.025 0.000 2.044 113 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 113 K C 2.417 179.028 176.600 0.019 0.000 1.049 113 K CA 2.389 58.688 56.287 0.021 0.000 0.927 113 K CB -0.425 32.101 32.500 0.044 0.000 0.713 113 K HN 0.389 nan 8.250 nan 0.000 0.443 114 T N 0.031 114.608 114.554 0.038 0.000 2.812 114 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 114 T C 1.861 176.584 174.700 0.038 0.000 1.042 114 T CA 1.685 63.808 62.100 0.038 0.000 1.140 114 T CB -0.351 68.538 68.868 0.036 0.000 0.870 114 T HN 0.337 nan 8.240 nan 0.000 0.445 115 T N 1.865 116.445 114.554 0.044 0.000 2.777 115 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 115 T C 2.308 176.973 174.700 -0.058 0.000 1.040 115 T CA 1.560 63.704 62.100 0.075 0.000 1.141 115 T CB -0.638 68.285 68.868 0.092 0.000 0.868 115 T HN 0.382 nan 8.240 nan 0.000 0.444 116 T N 1.773 116.271 114.554 -0.093 0.000 2.684 116 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 116 T C 2.245 176.862 174.700 -0.139 0.000 1.036 116 T CA 1.727 63.729 62.100 -0.164 0.000 1.148 116 T CB -0.696 68.084 68.868 -0.147 0.000 0.863 116 T HN 0.411 nan 8.240 nan 0.000 0.436 117 T N 2.104 116.618 114.554 -0.066 0.000 2.788 117 T HA 0.128 4.478 4.350 -0.000 0.000 0.268 117 T C 1.316 175.994 174.700 -0.037 0.000 1.044 117 T CA 0.852 62.933 62.100 -0.032 0.000 1.139 117 T CB -0.412 68.468 68.868 0.019 0.000 0.867 117 T HN 0.530 nan 8.240 nan 0.000 0.454 121 A N 0.321 123.095 122.820 -0.077 0.000 1.883 121 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 121 A C 1.822 179.385 177.584 -0.036 0.000 1.186 121 A CA 2.918 54.920 52.037 -0.058 0.000 0.624 121 A CB -0.820 18.178 19.000 -0.004 0.000 0.822 121 A HN 0.888 nan 8.150 nan 0.000 0.444 122 H N -0.373 118.637 119.070 -0.101 0.000 2.319 122 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 122 H C 1.831 177.083 175.328 -0.128 0.000 1.092 122 H CA 2.114 58.124 56.048 -0.063 0.000 1.302 122 H CB -0.310 29.467 29.762 0.024 0.000 1.373 122 H HN 0.120 nan 8.280 nan 0.000 0.497 123 V N 0.323 120.073 119.914 -0.273 0.000 2.233 123 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 123 V C 2.546 178.413 176.094 -0.378 0.000 1.050 123 V CA 1.673 63.699 62.300 -0.457 0.000 1.010 123 V CB -0.722 30.647 31.823 -0.757 0.000 0.637 123 V HN 0.366 nan 8.190 nan 0.000 0.444 124 L N -0.206 120.829 121.223 -0.313 0.000 2.081 124 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 124 L C 2.356 179.147 176.870 -0.132 0.000 1.080 124 L CA 1.888 56.607 54.840 -0.201 0.000 0.754 124 L CB -1.233 40.696 42.059 -0.216 0.000 0.893 124 L HN 0.368 nan 8.230 nan 0.000 0.433 125 K N -1.847 118.472 120.400 -0.136 0.000 2.103 125 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 125 K C 2.109 178.646 176.600 -0.105 0.000 1.052 125 K CA 1.082 57.307 56.287 -0.102 0.000 0.945 125 K CB -0.171 32.279 32.500 -0.082 0.000 0.722 125 K HN 0.313 nan 8.250 nan 0.000 0.443 126 H N 0.716 119.616 119.070 -0.283 0.000 2.389 126 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 126 H C 1.261 176.483 175.328 -0.176 0.000 1.081 126 H CA 1.198 57.086 56.048 -0.267 0.000 1.345 126 H CB 0.070 29.605 29.762 -0.379 0.000 1.393 126 H HN 0.023 nan 8.280 nan 0.000 0.520 127 L N 0.677 121.841 121.223 -0.098 0.000 2.675 127 L HA 0.076 4.416 4.340 -0.000 0.000 0.239 127 L C 0.280 177.107 176.870 -0.071 0.000 1.151 127 L CA 0.294 55.084 54.840 -0.083 0.000 0.905 127 L CB -0.202 41.857 42.059 -0.001 0.000 1.057 127 L HN 0.344 nan 8.230 nan 0.000 0.435 128 R N -0.135 120.304 120.500 -0.101 0.000 3.405 128 R HA -0.178 4.162 4.340 -0.000 0.000 0.258 128 R C 0.585 176.873 176.300 -0.020 0.000 1.030 128 R CA 0.183 56.242 56.100 -0.068 0.000 0.691 128 R CB -1.027 29.227 30.300 -0.078 0.000 1.093 128 R HN 0.243 nan 8.270 nan 0.000 0.448 129 K N 0.268 120.666 120.400 -0.003 0.000 2.404 129 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 129 K C 0.607 177.226 176.600 0.032 0.000 1.023 129 K CA 0.740 57.052 56.287 0.042 0.000 1.094 129 K CB 0.572 33.121 32.500 0.082 0.000 0.841 129 K HN 0.365 nan 8.250 nan 0.000 0.523 130 S N 2.224 117.925 115.700 0.001 0.000 3.336 130 S HA -0.107 4.363 4.470 -0.000 0.000 0.362 130 S C -2.239 172.371 174.600 0.015 0.000 0.941 130 S CA -0.181 58.018 58.200 -0.000 0.000 1.297 130 S CB -0.863 62.343 63.200 0.009 0.000 0.915 130 S HN 0.170 nan 8.310 nan 0.000 0.527 131 P HA 0.292 nan 4.420 nan 0.000 0.276 131 P C -0.175 177.124 177.300 -0.002 0.000 1.244 131 P CA -0.185 62.928 63.100 0.022 0.000 0.801 131 P CB 0.772 32.460 31.700 -0.019 0.000 1.006 132 T N 1.315 115.902 114.554 0.055 0.000 2.771 132 T HA 0.338 4.688 4.350 -0.000 0.000 0.291 132 T C -0.046 174.653 174.700 -0.002 0.000 0.954 132 T CA -0.198 61.898 62.100 -0.008 0.000 1.045 132 T CB 0.244 69.211 68.868 0.166 0.000 0.917 132 T HN 0.100 nan 8.240 nan 0.000 0.484 133 V N 4.376 124.143 119.914 -0.245 0.000 2.555 133 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 133 V C -0.909 175.039 176.094 -0.243 0.000 1.038 133 V CA -0.894 61.339 62.300 -0.112 0.000 0.887 133 V CB 1.480 33.234 31.823 -0.114 0.000 0.991 133 V HN 0.799 nan 8.190 nan 0.000 0.434 134 F N 4.417 124.487 119.950 0.200 0.000 2.513 134 F HA 0.555 5.082 4.527 -0.000 0.000 0.358 134 F C -0.167 175.717 175.800 0.140 0.000 1.118 134 F CA -0.252 57.886 58.000 0.230 0.000 1.037 134 F CB 1.341 40.490 39.000 0.247 0.000 1.276 134 F HN 0.221 nan 8.300 nan 0.000 0.446 135 L N 1.785 123.125 121.223 0.195 0.000 2.331 135 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 135 L C 0.942 177.868 176.870 0.092 0.000 1.022 135 L CA -0.498 54.414 54.840 0.119 0.000 0.812 135 L CB 2.002 44.093 42.059 0.052 0.000 1.257 135 L HN 0.746 nan 8.230 nan 0.000 0.435 136 G N 1.841 110.682 108.800 0.068 0.000 3.496 136 G HA2 0.478 4.438 3.960 -0.000 0.000 0.273 136 G HA3 0.478 4.438 3.960 -0.000 0.000 0.273 136 G C 0.154 175.061 174.900 0.011 0.000 1.279 136 G CA 0.410 45.540 45.100 0.050 0.000 1.041 136 G HN 0.826 nan 8.290 nan 0.000 0.539 137 G N -0.704 108.088 108.800 -0.014 0.000 2.488 137 G HA2 0.466 4.426 3.960 -0.000 0.000 0.301 137 G HA3 0.466 4.426 3.960 -0.000 0.000 0.301 137 G C -1.337 173.502 174.900 -0.103 0.000 1.339 137 G CA -0.765 44.291 45.100 -0.073 0.000 0.803 137 G HN -0.004 nan 8.290 nan 0.000 0.482 141 S N 0.526 116.187 115.700 -0.066 0.000 2.474 141 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 141 S C 1.071 175.643 174.600 -0.046 0.000 0.997 141 S CA 0.134 58.321 58.200 -0.021 0.000 0.949 141 S CB -0.218 63.015 63.200 0.055 0.000 0.766 141 S HN 0.184 nan 8.310 nan 0.000 0.517 142 L N 2.165 123.340 121.223 -0.080 0.000 2.331 142 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 142 L C 1.782 178.563 176.870 -0.148 0.000 1.106 142 L CA -0.205 54.569 54.840 -0.109 0.000 0.824 142 L CB 0.783 42.776 42.059 -0.109 0.000 1.142 142 L HN 0.303 nan 8.230 nan 0.000 0.443 143 E N 2.129 122.214 120.200 -0.192 0.000 2.147 143 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 143 E C 0.678 177.020 176.600 -0.430 0.000 1.005 143 E CA 1.595 57.808 56.400 -0.311 0.000 0.810 143 E CB 0.204 29.668 29.700 -0.395 0.000 0.736 143 E HN 0.604 nan 8.360 nan 0.000 0.460 144 H N -2.181 116.903 119.070 0.024 0.000 2.567 144 H HA 0.251 4.807 4.556 -0.000 0.000 0.267 144 H C 1.033 176.220 175.328 -0.235 0.000 1.148 144 H CA 0.498 56.550 56.048 0.008 0.000 1.031 144 H CB 1.159 31.102 29.762 0.303 0.000 1.691 144 H HN 0.371 nan 8.280 nan 0.000 0.588 145 G N 2.581 111.279 108.800 -0.170 0.000 3.329 145 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.220 145 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.220 145 G C 1.098 175.916 174.900 -0.137 0.000 1.358 145 G CA 0.615 45.580 45.100 -0.225 0.000 0.856 145 G HN 0.512 nan 8.290 nan 0.000 0.551 146 N N -0.642 118.032 118.700 -0.043 0.000 2.170 146 N HA 0.400 5.140 4.740 -0.000 0.000 0.222 146 N C -0.133 175.438 175.510 0.102 0.000 1.218 146 N CA 0.463 53.521 53.050 0.013 0.000 0.889 146 N CB 0.673 39.173 38.487 0.022 0.000 1.083 146 N HN 0.859 nan 8.380 nan 0.000 0.520 147 Y N 0.382 120.657 120.300 -0.042 0.000 2.581 147 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 147 Y C -1.793 174.099 175.900 -0.014 0.000 1.108 147 Y CA -0.887 57.162 58.100 -0.084 0.000 1.033 147 Y CB 1.801 40.223 38.460 -0.062 0.000 1.318 147 Y HN 0.081 nan 8.280 nan 0.000 0.459 148 E N 4.148 123.596 120.200 -1.253 0.000 2.354 148 E HA 0.296 4.646 4.350 -0.000 0.000 0.283 148 E C -2.070 173.911 176.600 -1.032 0.000 0.938 148 E CA -0.930 54.989 56.400 -0.803 0.000 0.777 148 E CB 1.664 31.141 29.700 -0.372 0.000 1.222 148 E HN 0.611 nan 8.360 nan 0.000 0.423 149 K N 2.408 122.533 120.400 -0.457 0.000 2.183 149 K HA 0.717 5.037 4.320 -0.000 0.000 0.274 149 K C -0.651 175.930 176.600 -0.033 0.000 1.009 149 K CA -0.312 55.917 56.287 -0.097 0.000 0.888 149 K CB 1.384 34.025 32.500 0.236 0.000 1.078 149 K HN 0.544 nan 8.250 nan 0.000 0.459 150 G N 1.507 110.320 108.800 0.020 0.000 2.695 150 G HA2 0.128 4.088 3.960 -0.000 0.000 0.290 150 G HA3 0.128 4.088 3.960 -0.000 0.000 0.290 150 G C -0.445 174.504 174.900 0.082 0.000 1.410 150 G CA -0.777 44.343 45.100 0.033 0.000 0.844 150 G HN 0.724 nan 8.290 nan 0.000 0.478 151 N N -0.359 118.385 118.700 0.074 0.000 2.299 151 N HA 0.125 4.865 4.740 -0.000 0.000 0.187 151 N C 1.152 176.721 175.510 0.098 0.000 1.099 151 N CA 0.469 53.573 53.050 0.089 0.000 0.867 151 N CB 0.405 38.935 38.487 0.071 0.000 0.974 151 N HN 0.636 nan 8.380 nan 0.000 0.477 152 G N 1.772 110.629 108.800 0.095 0.000 2.481 152 G HA2 0.241 4.201 3.960 -0.000 0.000 0.251 152 G HA3 0.241 4.201 3.960 -0.000 0.000 0.251 152 G C -2.260 172.737 174.900 0.162 0.000 1.492 152 G CA -0.603 44.567 45.100 0.117 0.000 1.060 152 G HN 0.177 nan 8.290 nan 0.000 0.553 153 P HA 0.291 nan 4.420 nan 0.000 0.279 153 P C -0.781 176.686 177.300 0.278 0.000 1.282 153 P CA -0.222 63.056 63.100 0.297 0.000 0.788 153 P CB 1.499 33.509 31.700 0.517 0.000 1.139 154 V N 0.393 120.521 119.914 0.357 0.000 2.459 154 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 154 V C -0.749 175.642 176.094 0.494 0.000 1.029 154 V CA -0.795 61.744 62.300 0.397 0.000 0.874 154 V CB 1.573 33.645 31.823 0.415 0.000 0.985 154 V HN 0.206 nan 8.190 nan 0.000 0.438 155 V N 8.411 128.576 119.914 0.418 0.000 2.459 155 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 155 V C -0.637 175.748 176.094 0.485 0.000 1.029 155 V CA -0.443 62.049 62.300 0.320 0.000 0.874 155 V CB 1.066 32.953 31.823 0.108 0.000 0.985 155 V HN 1.024 nan 8.190 nan 0.000 0.438 156 Y N 0.787 121.269 120.300 0.305 0.000 2.638 156 Y HA 0.736 5.286 4.550 -0.000 0.000 0.335 156 Y C -0.713 175.290 175.900 0.171 0.000 1.155 156 Y CA -1.341 56.940 58.100 0.301 0.000 1.046 156 Y CB 1.554 40.283 38.460 0.449 0.000 1.303 156 Y HN 0.568 nan 8.280 nan 0.000 0.460 157 E N 1.845 122.218 120.200 0.288 0.000 2.216 157 E HA 0.536 4.886 4.350 -0.000 0.000 0.279 157 E C -1.710 174.981 176.600 0.151 0.000 0.997 157 E CA -0.760 55.719 56.400 0.131 0.000 0.817 157 E CB 1.180 30.938 29.700 0.097 0.000 1.096 157 E HN 0.741 nan 8.360 nan 0.000 0.393 158 L N 3.953 125.214 121.223 0.063 0.000 2.313 158 L HA 0.273 4.613 4.340 -0.000 0.000 0.283 158 L C -0.677 176.156 176.870 -0.062 0.000 1.013 158 L CA -0.892 53.947 54.840 -0.002 0.000 0.816 158 L CB 1.674 43.734 42.059 0.002 0.000 1.236 158 L HN 0.612 nan 8.230 nan 0.000 0.419 159 D N 2.154 122.531 120.400 -0.038 0.000 2.316 159 D HA 0.078 4.718 4.640 -0.000 0.000 0.245 159 D C 0.669 176.881 176.300 -0.147 0.000 1.171 159 D CA -0.301 53.680 54.000 -0.032 0.000 0.856 159 D CB 1.218 42.051 40.800 0.054 0.000 1.090 159 D HN 0.471 nan 8.370 nan 0.000 0.476 160 E N 1.539 121.554 120.200 -0.310 0.000 2.382 160 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 160 E C 0.824 177.517 176.600 0.156 0.000 1.125 160 E CA 0.104 56.152 56.400 -0.586 0.000 0.929 160 E CB 0.029 29.385 29.700 -0.573 0.000 1.053 160 E HN 0.183 nan 8.360 nan 0.000 0.475 161 S N 0.363 116.188 115.700 0.209 0.000 2.439 161 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 161 S C 0.307 175.082 174.600 0.291 0.000 1.029 161 S CA 0.162 58.556 58.200 0.323 0.000 0.946 161 S CB -0.029 63.298 63.200 0.212 0.000 0.797 161 S HN 0.399 nan 8.310 nan 0.000 0.504 162 E N 1.555 121.908 120.200 0.255 0.000 2.115 162 E HA 0.182 4.532 4.350 -0.000 0.000 0.282 162 E C 0.269 177.075 176.600 0.343 0.000 0.987 162 E CA -0.270 56.259 56.400 0.215 0.000 0.797 162 E CB 1.229 31.081 29.700 0.253 0.000 1.086 162 E HN 0.300 nan 8.360 nan 0.000 0.397 163 E N 2.945 123.143 120.200 -0.003 0.000 2.187 163 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 163 E C 1.097 177.845 176.600 0.247 0.000 1.004 163 E CA 1.060 57.498 56.400 0.063 0.000 0.813 163 E CB -0.048 29.489 29.700 -0.271 0.000 0.736 163 E HN 0.623 nan 8.360 nan 0.000 0.468 164 F N 0.937 120.973 119.950 0.144 0.000 2.529 164 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 164 F C 1.512 177.491 175.800 0.298 0.000 1.114 164 F CA 1.152 59.258 58.000 0.177 0.000 1.467 164 F CB -0.361 38.770 39.000 0.218 0.000 1.096 164 F HN 0.186 nan 8.300 nan 0.000 0.586 165 F N 0.247 120.334 119.950 0.229 0.000 2.216 165 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 165 F C 2.319 178.190 175.800 0.119 0.000 1.085 165 F CA 0.899 58.997 58.000 0.164 0.000 1.326 165 F CB -1.647 37.373 39.000 0.032 0.000 1.027 165 F HN -0.007 nan 8.300 nan 0.000 0.497 166 S N -0.526 114.613 115.700 -0.936 0.000 2.537 166 S HA -0.135 4.335 4.470 -0.000 0.000 0.240 166 S C 1.416 175.771 174.600 -0.408 0.000 0.981 166 S CA 0.961 58.655 58.200 -0.844 0.000 0.948 166 S CB -0.605 62.166 63.200 -0.714 0.000 0.759 166 S HN 0.537 nan 8.310 nan 0.000 0.531 167 E N 0.281 120.227 120.200 -0.424 0.000 2.478 167 E HA 0.279 4.629 4.350 -0.000 0.000 0.194 167 E C -0.415 175.912 176.600 -0.456 0.000 1.045 167 E CA -0.082 55.989 56.400 -0.549 0.000 0.868 167 E CB -0.095 28.896 29.700 -1.183 0.000 0.885 167 E HN 0.556 nan 8.360 nan 0.000 0.505 168 F N 1.344 121.102 119.950 -0.321 0.000 2.380 168 F HA 0.124 4.651 4.527 -0.000 0.000 0.325 168 F C 1.005 176.738 175.800 -0.111 0.000 1.136 168 F CA -0.470 57.438 58.000 -0.154 0.000 1.171 168 F CB 1.055 40.074 39.000 0.031 0.000 1.230 168 F HN -0.289 nan 8.300 nan 0.000 0.554 169 S N 1.777 117.516 115.700 0.065 0.000 2.440 169 S HA 0.359 4.829 4.470 -0.000 0.000 0.142 169 S C -2.913 171.701 174.600 0.023 0.000 1.578 169 S CA -1.155 57.053 58.200 0.015 0.000 1.260 169 S CB 0.212 63.375 63.200 -0.062 0.000 1.407 169 S HN 0.301 nan 8.310 nan 0.000 0.392 170 P HA 0.340 nan 4.420 nan 0.000 0.274 170 P C 0.110 177.305 177.300 -0.175 0.000 1.256 170 P CA -0.322 62.784 63.100 0.010 0.000 0.795 170 P CB 0.754 32.480 31.700 0.044 0.000 1.038 171 N N -0.730 117.721 118.700 -0.415 0.000 2.135 171 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 171 N C -0.071 175.013 175.510 -0.711 0.000 1.027 171 N CA 1.406 54.006 53.050 -0.749 0.000 0.849 171 N CB -0.480 37.126 38.487 -1.469 0.000 1.002 171 N HN 0.523 nan 8.380 nan 0.000 0.425 172 Y N -0.584 119.562 120.300 -0.256 0.000 2.425 172 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 172 Y C -0.859 174.946 175.900 -0.159 0.000 0.969 172 Y CA -1.400 56.553 58.100 -0.246 0.000 1.052 172 Y CB 1.821 40.021 38.460 -0.433 0.000 1.215 172 Y HN -0.198 nan 8.280 nan 0.000 0.451 173 L N 4.321 125.579 121.223 0.058 0.000 2.439 173 L HA 0.646 4.986 4.340 -0.000 0.000 0.270 173 L C -1.691 175.215 176.870 0.060 0.000 0.972 173 L CA -0.500 54.367 54.840 0.045 0.000 0.836 173 L CB 1.260 43.363 42.059 0.073 0.000 1.255 173 L HN 0.647 nan 8.230 nan 0.000 0.404 174 I N 5.971 126.567 120.570 0.043 0.000 2.359 174 I HA 0.400 4.569 4.170 -0.000 0.000 0.294 174 I C -0.500 175.671 176.117 0.089 0.000 0.987 174 I CA -0.401 60.933 61.300 0.056 0.000 1.225 174 I CB 1.514 39.508 38.000 -0.009 0.000 1.366 174 I HN 0.530 nan 8.210 nan 0.000 0.466 175 I N 5.728 126.376 120.570 0.131 0.000 2.390 175 I HA 0.112 4.282 4.170 -0.000 0.000 0.283 175 I C 1.353 177.559 176.117 0.148 0.000 1.016 175 I CA -0.235 61.132 61.300 0.112 0.000 1.151 175 I CB 1.689 39.716 38.000 0.044 0.000 1.293 175 I HN 0.696 nan 8.210 nan 0.000 0.458 176 T N 2.343 116.967 114.554 0.115 0.000 2.746 176 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 176 T C 0.543 175.311 174.700 0.112 0.000 1.039 176 T CA 1.321 63.501 62.100 0.134 0.000 1.142 176 T CB -0.289 68.588 68.868 0.016 0.000 0.866 176 T HN 0.737 nan 8.240 nan 0.000 0.444 177 N N -0.132 118.603 118.700 0.058 0.000 3.836 177 N HA 0.487 5.227 4.740 -0.000 0.000 0.229 177 N C -2.020 173.476 175.510 -0.024 0.000 1.375 177 N CA -0.483 52.609 53.050 0.070 0.000 0.838 177 N CB 0.800 39.343 38.487 0.093 0.000 1.447 177 N HN 0.478 nan 8.380 nan 0.000 0.458 178 A N -0.009 122.792 122.820 -0.032 0.000 2.768 178 A HA 0.518 4.838 4.320 -0.000 0.000 0.298 178 A C 0.036 177.710 177.584 0.150 0.000 1.159 178 A CA -0.649 51.384 52.037 -0.007 0.000 0.783 178 A CB 0.358 19.039 19.000 -0.532 0.000 1.333 178 A HN 0.638 nan 8.150 nan 0.000 0.412 179 R N 1.480 122.071 120.500 0.151 0.000 2.210 179 R HA 0.197 4.537 4.340 -0.000 0.000 0.203 179 R C 1.200 177.508 176.300 0.013 0.000 1.010 179 R CA 0.658 56.805 56.100 0.078 0.000 1.008 179 R CB 0.342 30.662 30.300 0.033 0.000 0.923 179 R HN 1.520 nan 8.270 nan 0.000 0.469 180 G N 3.275 112.062 108.800 -0.022 0.000 2.370 180 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.293 180 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.293 180 G C 0.007 174.662 174.900 -0.408 0.000 0.992 180 G CA 0.681 45.364 45.100 -0.695 0.000 1.247 180 G HN 0.543 nan 8.290 nan 0.000 0.505 181 D N -0.893 119.311 120.400 -0.326 0.000 2.369 181 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 181 D C 0.415 176.429 176.300 -0.478 0.000 1.077 181 D CA 0.257 54.032 54.000 -0.374 0.000 0.842 181 D CB 0.186 40.736 40.800 -0.418 0.000 0.947 181 D HN 0.490 nan 8.370 nan 0.000 0.509 182 H N 0.839 119.897 119.070 -0.020 0.000 2.380 182 H HA 0.257 4.813 4.556 -0.000 0.000 0.231 182 H C 0.339 175.733 175.328 0.111 0.000 1.415 182 H CA -0.556 55.532 56.048 0.066 0.000 1.433 182 H CB 0.869 30.705 29.762 0.124 0.000 1.544 182 H HN -0.068 nan 8.280 nan 0.000 0.503 183 L N 0.936 122.252 121.223 0.157 0.000 2.599 183 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 183 L C 1.796 178.842 176.870 0.294 0.000 1.141 183 L CA 0.617 55.602 54.840 0.242 0.000 0.877 183 L CB -0.120 41.990 42.059 0.086 0.000 1.009 183 L HN 0.279 nan 8.230 nan 0.000 0.447 184 E N -0.110 120.226 120.200 0.226 0.000 2.147 184 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 184 E C 1.847 178.516 176.600 0.116 0.000 1.005 184 E CA 1.397 57.888 56.400 0.153 0.000 0.810 184 E CB -0.342 29.431 29.700 0.123 0.000 0.736 184 E HN 0.431 nan 8.360 nan 0.000 0.460 185 N N -0.759 117.999 118.700 0.096 0.000 2.336 185 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 185 N C -0.318 175.043 175.510 -0.249 0.000 1.113 185 N CA 0.173 53.175 53.050 -0.079 0.000 0.858 185 N CB 0.338 38.745 38.487 -0.134 0.000 0.970 185 N HN 0.206 nan 8.380 nan 0.000 0.471 186 Y N -0.203 120.191 120.300 0.156 0.000 2.774 186 Y HA 0.330 4.880 4.550 -0.000 0.000 0.305 186 Y C 1.296 177.268 175.900 0.120 0.000 1.067 186 Y CA -0.304 57.893 58.100 0.163 0.000 1.304 186 Y CB 0.467 39.059 38.460 0.220 0.000 1.209 186 Y HN -0.028 nan 8.280 nan 0.000 0.543 187 G N 1.336 110.233 108.800 0.162 0.000 2.390 187 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.299 187 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.299 187 G C 0.326 175.311 174.900 0.142 0.000 1.002 187 G CA 0.700 45.876 45.100 0.127 0.000 0.979 187 G HN 0.735 nan 8.290 nan 0.000 0.513 188 N N -1.682 117.117 118.700 0.164 0.000 2.710 188 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 188 N C 0.329 175.915 175.510 0.128 0.000 1.059 188 N CA 1.531 54.663 53.050 0.137 0.000 0.720 188 N CB -0.968 37.578 38.487 0.097 0.000 0.983 188 N HN 0.814 nan 8.380 nan 0.000 0.544 189 S N -0.108 115.697 115.700 0.176 0.000 2.601 189 S HA 0.389 4.859 4.470 -0.000 0.000 0.312 189 S C 0.851 175.544 174.600 0.155 0.000 1.107 189 S CA -0.844 57.448 58.200 0.153 0.000 1.129 189 S CB 0.597 63.897 63.200 0.166 0.000 0.982 189 S HN 0.326 nan 8.310 nan 0.000 0.469 190 L N 5.631 126.915 121.223 0.102 0.000 2.261 190 L HA -0.048 4.292 4.340 -0.000 0.000 0.216 190 L C 2.257 179.232 176.870 0.176 0.000 1.114 190 L CA 2.260 57.167 54.840 0.112 0.000 0.777 190 L CB -0.722 41.383 42.059 0.078 0.000 0.910 190 L HN 0.808 nan 8.230 nan 0.000 0.440 191 T N -2.276 112.363 114.554 0.143 0.000 2.812 191 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 191 T C 2.030 176.824 174.700 0.155 0.000 1.042 191 T CA 1.176 63.356 62.100 0.133 0.000 1.140 191 T CB -0.296 68.633 68.868 0.102 0.000 0.870 191 T HN 0.308 nan 8.240 nan 0.000 0.445 192 R N -0.272 120.343 120.500 0.192 0.000 2.081 192 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 192 R C 2.335 178.776 176.300 0.234 0.000 1.131 192 R CA 1.278 57.524 56.100 0.243 0.000 0.960 192 R CB -0.522 29.987 30.300 0.347 0.000 0.856 192 R HN 0.402 nan 8.270 nan 0.000 0.436 193 Y N 1.567 121.826 120.300 -0.068 0.000 2.097 193 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 193 Y C 2.278 178.186 175.900 0.014 0.000 1.152 193 Y CA 1.630 59.494 58.100 -0.393 0.000 1.136 193 Y CB -0.156 38.072 38.460 -0.386 0.000 0.975 193 Y HN -0.113 nan 8.280 nan 0.000 0.498 194 R N -0.483 120.128 120.500 0.186 0.000 2.096 194 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 194 R C 2.440 178.816 176.300 0.126 0.000 1.139 194 R CA 1.868 58.075 56.100 0.178 0.000 0.952 194 R CB -0.610 29.794 30.300 0.173 0.000 0.854 194 R HN 0.291 nan 8.270 nan 0.000 0.436 195 S N 0.609 116.365 115.700 0.094 0.000 2.383 195 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 195 S C 2.062 176.653 174.600 -0.015 0.000 1.030 195 S CA 1.276 59.511 58.200 0.058 0.000 1.002 195 S CB -0.268 62.974 63.200 0.070 0.000 0.829 195 S HN 0.511 nan 8.310 nan 0.000 0.467 196 A N 0.891 123.667 122.820 -0.073 0.000 1.908 196 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 196 A C 1.890 179.193 177.584 -0.468 0.000 1.181 196 A CA 1.475 53.331 52.037 -0.301 0.000 0.627 196 A CB -0.929 17.919 19.000 -0.253 0.000 0.818 196 A HN 0.496 nan 8.150 nan 0.000 0.445 197 F N -0.594 119.283 119.950 -0.122 0.000 2.146 197 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 197 F C 2.406 178.168 175.800 -0.063 0.000 1.096 197 F CA 1.541 59.511 58.000 -0.049 0.000 1.275 197 F CB -0.336 38.633 39.000 -0.051 0.000 1.008 197 F HN 0.225 nan 8.300 nan 0.000 0.480 198 E N 0.781 121.059 120.200 0.130 0.000 2.065 198 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 198 E C 2.142 178.753 176.600 0.019 0.000 1.016 198 E CA 1.931 58.381 56.400 0.084 0.000 0.818 198 E CB -0.188 29.564 29.700 0.086 0.000 0.749 198 E HN 0.230 nan 8.360 nan 0.000 0.453 199 K N 0.102 120.479 120.400 -0.038 0.000 2.032 199 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 199 K C 2.282 178.824 176.600 -0.097 0.000 1.048 199 K CA 1.710 57.949 56.287 -0.080 0.000 0.927 199 K CB -0.342 32.081 32.500 -0.128 0.000 0.712 199 K HN 0.266 nan 8.250 nan 0.000 0.441 200 I N 0.527 121.011 120.570 -0.144 0.000 2.315 200 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 200 I C 1.708 177.822 176.117 -0.004 0.000 1.117 200 I CA 1.085 62.329 61.300 -0.093 0.000 1.404 200 I CB -0.015 37.918 38.000 -0.112 0.000 1.071 200 I HN 0.203 nan 8.210 nan 0.000 0.419 201 S N 1.008 116.726 115.700 0.029 0.000 2.353 201 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 201 S C 1.952 176.558 174.600 0.010 0.000 1.035 201 S CA 1.460 59.682 58.200 0.036 0.000 1.025 201 S CB -0.390 62.830 63.200 0.033 0.000 0.902 201 S HN 0.460 nan 8.310 nan 0.000 0.440 202 R N 1.450 121.950 120.500 0.000 0.000 2.119 202 R HA -0.035 4.305 4.340 -0.000 0.000 0.246 202 R C 1.005 177.294 176.300 -0.018 0.000 1.146 202 R CA 1.350 57.446 56.100 -0.007 0.000 0.962 202 R CB -0.404 29.890 30.300 -0.011 0.000 0.863 202 R HN 0.404 nan 8.270 nan 0.000 0.442 203 N N 0.357 119.040 118.700 -0.028 0.000 2.313 203 N HA 0.017 4.757 4.740 -0.000 0.000 0.207 203 N C -0.494 174.995 175.510 -0.035 0.000 1.141 203 N CA 0.420 53.447 53.050 -0.037 0.000 0.830 203 N CB 0.931 39.386 38.487 -0.054 0.000 1.008 203 N HN 0.070 nan 8.380 nan 0.000 0.481 204 T N 0.206 114.746 114.554 -0.022 0.000 2.829 204 T HA 0.185 4.535 4.350 -0.000 0.000 0.280 204 T C 0.610 175.294 174.700 -0.027 0.000 0.999 204 T CA -0.661 61.421 62.100 -0.030 0.000 0.983 204 T CB 2.326 71.194 68.868 0.000 0.000 0.968 204 T HN -0.051 nan 8.240 nan 0.000 0.446 205 D N 1.125 121.493 120.400 -0.054 0.000 2.117 205 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 205 D C 0.431 176.757 176.300 0.044 0.000 0.987 205 D CA 1.037 55.029 54.000 -0.012 0.000 0.829 205 D CB 0.212 40.993 40.800 -0.032 0.000 0.961 205 D HN 0.190 nan 8.370 nan 0.000 0.460 206 L N 0.470 121.745 121.223 0.087 0.000 2.438 206 L HA 0.366 4.706 4.340 -0.000 0.000 0.270 206 L C -1.384 175.533 176.870 0.077 0.000 0.972 206 L CA -0.706 54.192 54.840 0.096 0.000 0.831 206 L CB 2.373 44.511 42.059 0.132 0.000 1.273 206 L HN -0.332 nan 8.230 nan 0.000 0.405 207 V N 5.691 125.637 119.914 0.053 0.000 2.417 207 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 207 V C -0.316 175.815 176.094 0.061 0.000 1.024 207 V CA -0.667 61.665 62.300 0.054 0.000 0.861 207 V CB 1.860 33.705 31.823 0.037 0.000 0.985 207 V HN 0.530 nan 8.190 nan 0.000 0.436 208 V N 4.193 124.157 119.914 0.083 0.000 2.472 208 V HA 0.643 4.763 4.120 -0.000 0.000 0.290 208 V C 0.245 176.455 176.094 0.193 0.000 1.037 208 V CA -0.007 62.377 62.300 0.140 0.000 0.908 208 V CB 1.976 33.875 31.823 0.126 0.000 0.985 208 V HN 0.956 nan 8.190 nan 0.000 0.454 209 T N 3.880 118.551 114.554 0.195 0.000 2.900 209 T HA 0.452 4.802 4.350 -0.000 0.000 0.303 209 T C -1.268 173.320 174.700 -0.188 0.000 1.142 209 T CA -0.363 61.789 62.100 0.085 0.000 1.007 209 T CB 1.212 70.056 68.868 -0.040 0.000 1.156 209 T HN 0.389 nan 8.240 nan 0.000 0.490 210 F N 3.752 123.381 119.950 -0.534 0.000 2.434 210 F HA 0.528 5.055 4.527 -0.000 0.000 0.358 210 F C 1.200 176.674 175.800 -0.543 0.000 1.136 210 F CA -1.535 55.869 58.000 -0.993 0.000 1.157 210 F CB 0.035 38.719 39.000 -0.527 0.000 1.167 210 F HN 0.709 nan 8.300 nan 0.000 0.539 211 A N 4.308 126.701 122.820 -0.710 0.000 2.084 211 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 211 A C 1.782 178.952 177.584 -0.691 0.000 1.161 211 A CA 1.853 53.569 52.037 -0.535 0.000 0.653 211 A CB -0.527 18.270 19.000 -0.337 0.000 0.802 211 A HN 0.810 nan 8.150 nan 0.000 0.457 212 E N -0.801 118.579 120.200 -1.366 0.000 2.481 212 E HA 0.078 4.428 4.350 -0.000 0.000 0.198 212 E C -0.458 175.625 176.600 -0.862 0.000 1.027 212 E CA -0.193 55.556 56.400 -1.086 0.000 0.900 212 E CB 0.225 29.327 29.700 -0.996 0.000 0.993 212 E HN 0.613 nan 8.360 nan 0.000 0.482 213 D N 1.549 121.476 120.400 -0.790 0.000 2.352 213 D HA -0.054 4.586 4.640 -0.000 0.000 0.245 213 D C 1.387 177.590 176.300 -0.162 0.000 1.224 213 D CA -0.068 53.794 54.000 -0.230 0.000 0.879 213 D CB 0.673 41.459 40.800 -0.023 0.000 1.057 213 D HN 0.017 nan 8.370 nan 0.000 0.491 214 E N 3.554 123.693 120.200 -0.100 0.000 2.068 214 E HA -0.275 4.075 4.350 -0.000 0.000 0.207 214 E C 1.664 178.257 176.600 -0.011 0.000 1.032 214 E CA 0.984 57.351 56.400 -0.056 0.000 0.839 214 E CB -0.481 29.202 29.700 -0.028 0.000 0.758 214 E HN 0.444 nan 8.360 nan 0.000 0.457 215 L N 0.511 121.736 121.223 0.002 0.000 2.201 215 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 215 L C 2.209 179.085 176.870 0.010 0.000 1.105 215 L CA 1.921 56.781 54.840 0.034 0.000 0.775 215 L CB -0.365 41.721 42.059 0.045 0.000 0.913 215 L HN 0.272 nan 8.230 nan 0.000 0.440 216 T N -3.053 111.440 114.554 -0.103 0.000 3.058 216 T HA 0.046 4.396 4.350 -0.000 0.000 0.278 216 T C 1.758 176.301 174.700 -0.261 0.000 0.974 216 T CA 0.697 62.655 62.100 -0.235 0.000 0.893 216 T CB 0.064 68.674 68.868 -0.428 0.000 1.138 216 T HN 0.437 nan 8.240 nan 0.000 0.529 217 S N 1.807 117.411 115.700 -0.161 0.000 2.370 217 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 217 S C 2.002 176.509 174.600 -0.155 0.000 1.033 217 S CA 1.619 59.714 58.200 -0.176 0.000 1.011 217 S CB -0.890 62.200 63.200 -0.184 0.000 0.852 217 S HN 0.829 nan 8.310 nan 0.000 0.457 218 H N 2.060 121.080 119.070 -0.084 0.000 2.489 218 H HA 0.108 4.664 4.556 -0.000 0.000 0.293 218 H C 1.844 177.153 175.328 -0.031 0.000 1.066 218 H CA 1.190 57.205 56.048 -0.055 0.000 1.305 218 H CB -0.662 29.074 29.762 -0.045 0.000 1.386 218 H HN 0.440 nan 8.280 nan 0.000 0.551 219 L N 1.054 121.865 121.223 -0.687 0.000 2.376 219 L HA 0.120 4.460 4.340 -0.000 0.000 0.219 219 L C 1.462 178.243 176.870 -0.147 0.000 1.133 219 L CA 0.305 54.916 54.840 -0.381 0.000 0.816 219 L CB -0.279 41.570 42.059 -0.351 0.000 0.933 219 L HN 0.235 nan 8.230 nan 0.000 0.449 220 G N -0.519 108.209 108.800 -0.120 0.000 2.403 220 G HA2 0.064 4.024 3.960 -0.000 0.000 0.259 220 G HA3 0.064 4.024 3.960 -0.000 0.000 0.259 220 G C 0.158 175.053 174.900 -0.009 0.000 1.244 220 G CA -0.416 44.661 45.100 -0.038 0.000 0.849 220 G HN 0.038 nan 8.290 nan 0.000 0.532 221 D N -0.252 120.158 120.400 0.017 0.000 2.194 221 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 221 D C 1.364 177.687 176.300 0.037 0.000 0.964 221 D CA 1.318 55.332 54.000 0.024 0.000 0.846 221 D CB 0.394 41.213 40.800 0.031 0.000 0.962 221 D HN 0.348 nan 8.370 nan 0.000 0.490 222 V N -1.821 118.133 119.914 0.066 0.000 3.007 222 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 222 V C -0.375 175.803 176.094 0.140 0.000 1.120 222 V CA -0.780 61.589 62.300 0.114 0.000 0.980 222 V CB 2.032 33.979 31.823 0.206 0.000 1.033 222 V HN 0.059 nan 8.190 nan 0.000 0.429 223 T N 0.476 115.118 114.554 0.146 0.000 2.916 223 T HA 0.926 5.276 4.350 -0.000 0.000 0.292 223 T C -0.843 174.008 174.700 0.253 0.000 1.064 223 T CA -0.565 61.593 62.100 0.096 0.000 1.011 223 T CB 2.009 70.830 68.868 -0.079 0.000 1.152 223 T HN 1.872 nan 8.240 nan 0.000 0.510 224 F N -1.529 118.534 119.950 0.188 0.000 2.601 224 F HA 0.949 5.476 4.527 -0.000 0.000 0.309 224 F C -0.168 175.792 175.800 0.266 0.000 1.089 224 F CA -0.752 57.381 58.000 0.222 0.000 0.940 224 F CB 1.589 40.688 39.000 0.165 0.000 1.273 224 F HN 1.077 nan 8.300 nan 0.000 0.450 225 G N 0.912 109.853 108.800 0.235 0.000 2.554 225 G HA2 0.448 4.408 3.960 -0.000 0.000 0.306 225 G HA3 0.448 4.408 3.960 -0.000 0.000 0.306 225 G C -1.078 173.974 174.900 0.253 0.000 1.320 225 G CA -0.252 44.988 45.100 0.233 0.000 0.800 225 G HN 0.697 nan 8.290 nan 0.000 0.481 226 V N -0.038 120.019 119.914 0.238 0.000 2.403 226 V HA 0.152 4.272 4.120 -0.000 0.000 0.239 226 V C 2.353 178.531 176.094 0.139 0.000 1.041 226 V CA 1.783 64.222 62.300 0.232 0.000 1.051 226 V CB -0.276 31.735 31.823 0.313 0.000 0.704 226 V HN 0.644 nan 8.190 nan 0.000 0.472 227 K N 0.480 120.932 120.400 0.087 0.000 2.348 227 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 227 K C 0.415 177.020 176.600 0.008 0.000 1.052 227 K CA 0.169 56.482 56.287 0.043 0.000 1.004 227 K CB 0.430 32.946 32.500 0.026 0.000 0.873 227 K HN 0.515 nan 8.250 nan 0.000 0.523 228 K N -0.251 120.140 120.400 -0.016 0.000 2.435 228 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 228 K C -0.320 176.241 176.600 -0.064 0.000 0.954 228 K CA -0.922 55.334 56.287 -0.051 0.000 0.820 228 K CB 2.451 34.901 32.500 -0.083 0.000 1.292 228 K HN 0.010 nan 8.250 nan 0.000 0.436 229 G N 0.325 109.084 108.800 -0.068 0.000 2.355 229 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.619 229 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.619 229 G C 0.209 175.073 174.900 -0.061 0.000 1.337 229 G CA -0.260 44.801 45.100 -0.065 0.000 0.993 229 G HN 0.477 nan 8.290 nan 0.000 0.599 230 T N -0.458 114.059 114.554 -0.062 0.000 2.708 230 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 230 T C 0.745 175.202 174.700 -0.405 0.000 1.037 230 T CA 1.982 63.948 62.100 -0.223 0.000 1.146 230 T CB -0.210 68.536 68.868 -0.203 0.000 0.865 230 T HN 0.389 nan 8.240 nan 0.000 0.435 231 Y N 0.637 120.978 120.300 0.068 0.000 2.341 231 Y HA 0.571 5.121 4.550 -0.000 0.000 0.337 231 Y C 0.460 176.428 175.900 0.113 0.000 1.014 231 Y CA -0.671 57.486 58.100 0.096 0.000 1.111 231 Y CB 1.726 40.272 38.460 0.143 0.000 1.194 231 Y HN -0.102 nan 8.280 nan 0.000 0.462 232 T N 3.859 118.528 114.554 0.190 0.000 2.901 232 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 232 T C -1.052 173.734 174.700 0.143 0.000 1.084 232 T CA -0.809 61.377 62.100 0.145 0.000 1.008 232 T CB 0.985 69.894 68.868 0.068 0.000 1.170 232 T HN 0.387 nan 8.240 nan 0.000 0.509 233 L N 2.521 123.823 121.223 0.131 0.000 2.272 233 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 233 L C 0.562 177.492 176.870 0.100 0.000 1.032 233 L CA -0.560 54.350 54.840 0.117 0.000 0.810 233 L CB 1.256 43.398 42.059 0.138 0.000 1.205 233 L HN 0.691 nan 8.230 nan 0.000 0.422 237 S N 2.728 118.440 115.700 0.020 0.000 2.736 237 S HA 0.741 5.211 4.470 -0.000 0.000 0.285 237 S C -1.346 173.243 174.600 -0.019 0.000 1.163 237 S CA -0.186 58.014 58.200 0.001 0.000 1.025 237 S CB 1.549 64.746 63.200 -0.006 0.000 1.030 237 S HN 0.751 nan 8.310 nan 0.000 0.486 238 A N 3.511 126.313 122.820 -0.029 0.000 2.305 238 A HA 0.885 5.205 4.320 -0.000 0.000 0.322 238 A C 0.298 177.832 177.584 -0.084 0.000 1.187 238 A CA -0.391 51.608 52.037 -0.064 0.000 0.825 238 A CB 0.918 19.875 19.000 -0.071 0.000 1.164 238 A HN 1.369 nan 8.150 nan 0.000 0.498 239 S N 1.444 117.078 115.700 -0.110 0.000 2.851 239 S HA 0.533 5.003 4.470 -0.000 0.000 0.313 239 S C 0.908 175.404 174.600 -0.175 0.000 1.163 239 S CA -0.493 57.638 58.200 -0.115 0.000 0.850 239 S CB 1.064 64.216 63.200 -0.080 0.000 1.245 239 S HN 0.773 nan 8.310 nan 0.000 0.558 240 R N -0.077 120.319 120.500 -0.174 0.000 2.073 240 R HA 0.000 4.340 4.340 -0.000 0.000 0.234 240 R C 1.933 178.097 176.300 -0.227 0.000 1.134 240 R CA 1.631 57.581 56.100 -0.250 0.000 0.952 240 R CB -0.847 29.352 30.300 -0.168 0.000 0.850 240 R HN 0.776 nan 8.270 nan 0.000 0.433 241 A N 0.213 122.952 122.820 -0.136 0.000 2.147 241 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 241 A C -0.023 177.501 177.584 -0.101 0.000 1.160 241 A CA 0.571 52.547 52.037 -0.102 0.000 0.781 241 A CB 0.120 19.087 19.000 -0.055 0.000 0.842 241 A HN 0.616 nan 8.150 nan 0.000 0.475 242 E N -1.475 118.659 120.200 -0.109 0.000 2.432 242 E HA 0.457 4.807 4.350 -0.000 0.000 0.279 242 E C -1.336 175.206 176.600 -0.097 0.000 1.099 242 E CA -1.112 55.231 56.400 -0.095 0.000 0.859 242 E CB 0.200 29.860 29.700 -0.067 0.000 1.402 242 E HN 0.272 nan 8.360 nan 0.000 0.451 243 Q N 0.621 120.369 119.800 -0.086 0.000 2.397 243 Q HA 0.653 4.993 4.340 -0.000 0.000 0.275 243 Q C -1.319 174.646 176.000 -0.057 0.000 1.090 243 Q CA -1.181 54.578 55.803 -0.074 0.000 0.809 243 Q CB 2.784 31.472 28.738 -0.083 0.000 1.362 243 Q HN 0.410 nan 8.270 nan 0.000 0.431 244 K N 0.520 120.896 120.400 -0.041 0.000 2.318 244 K HA 0.898 5.218 4.320 -0.000 0.000 0.249 244 K C -1.350 175.238 176.600 -0.020 0.000 0.942 244 K CA -0.610 55.657 56.287 -0.033 0.000 0.808 244 K CB 2.284 34.768 32.500 -0.026 0.000 1.189 244 K HN 0.774 nan 8.250 nan 0.000 0.428 248 E N 2.575 122.876 120.200 0.169 0.000 2.214 248 E HA 0.596 4.946 4.350 -0.000 0.000 0.274 248 E C -0.763 175.875 176.600 0.064 0.000 0.977 248 E CA -0.858 55.616 56.400 0.124 0.000 0.827 248 E CB 2.582 32.316 29.700 0.057 0.000 1.130 248 E HN 0.499 nan 8.360 nan 0.000 0.394 249 K N 2.519 122.879 120.400 -0.067 0.000 2.358 249 K HA 0.166 4.486 4.320 -0.000 0.000 0.260 249 K C -0.566 175.852 176.600 -0.304 0.000 0.956 249 K CA -0.471 55.587 56.287 -0.382 0.000 0.834 249 K CB 0.602 32.674 32.500 -0.713 0.000 1.102 249 K HN 0.472 nan 8.250 nan 0.000 0.431 250 N N 2.966 121.476 118.700 -0.316 0.000 2.708 250 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 250 N C 0.424 175.858 175.510 -0.125 0.000 1.017 250 N CA 1.584 54.511 53.050 -0.205 0.000 0.742 250 N CB -0.924 37.441 38.487 -0.203 0.000 0.943 250 N HN 1.110 nan 8.380 nan 0.000 0.539 251 G N -1.399 107.344 108.800 -0.095 0.000 2.157 251 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 251 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 251 G C -0.084 174.801 174.900 -0.025 0.000 0.979 251 G CA 0.682 45.754 45.100 -0.048 0.000 0.650 251 G HN 0.477 nan 8.290 nan 0.000 0.529 252 K N -0.041 120.342 120.400 -0.028 0.000 2.345 252 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 252 K C 0.300 176.940 176.600 0.067 0.000 0.934 252 K CA -1.112 55.182 56.287 0.011 0.000 0.801 252 K CB 1.922 34.422 32.500 0.000 0.000 1.137 252 K HN 0.170 nan 8.250 nan 0.000 0.424 253 R N 1.978 122.526 120.500 0.079 0.000 2.494 253 R HA -0.145 4.195 4.340 -0.000 0.000 0.291 253 R C 0.020 176.436 176.300 0.193 0.000 0.953 253 R CA 1.009 57.175 56.100 0.110 0.000 1.098 253 R CB 0.007 30.349 30.300 0.071 0.000 0.911 253 R HN 0.773 nan 8.270 nan 0.000 0.407 254 Y N 4.870 125.193 120.300 0.038 0.000 2.652 254 Y HA 0.219 4.769 4.550 -0.000 0.000 0.275 254 Y C -0.721 175.209 175.900 0.050 0.000 1.133 254 Y CA -0.206 57.924 58.100 0.051 0.000 1.246 254 Y CB 0.713 39.223 38.460 0.083 0.000 1.334 254 Y HN 0.498 nan 8.280 nan 0.000 0.493 255 L N -1.465 119.752 121.223 -0.009 0.000 2.869 255 L HA 0.446 4.786 4.340 -0.000 0.000 0.265 255 L C -1.482 175.368 176.870 -0.033 0.000 1.011 255 L CA -1.200 53.567 54.840 -0.121 0.000 0.913 255 L CB 1.569 43.466 42.059 -0.270 0.000 1.490 255 L HN -0.052 nan 8.230 nan 0.000 0.410 256 E N 1.032 121.200 120.200 -0.053 0.000 2.133 256 E HA 0.566 4.916 4.350 -0.000 0.000 0.274 256 E C -1.612 174.960 176.600 -0.046 0.000 0.930 256 E CA -0.902 55.479 56.400 -0.032 0.000 0.770 256 E CB 1.700 31.383 29.700 -0.030 0.000 1.104 256 E HN 0.733 nan 8.360 nan 0.000 0.403 257 L N 4.967 126.167 121.223 -0.039 0.000 2.276 257 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 257 L C -1.043 175.795 176.870 -0.055 0.000 1.061 257 L CA 0.008 54.814 54.840 -0.056 0.000 0.807 257 L CB 0.675 42.698 42.059 -0.060 0.000 1.177 257 L HN 0.422 nan 8.230 nan 0.000 0.429 258 K N 6.640 127.005 120.400 -0.059 0.000 2.292 258 K HA 0.607 4.927 4.320 -0.000 0.000 0.257 258 K C -1.456 175.111 176.600 -0.056 0.000 0.940 258 K CA -0.630 55.625 56.287 -0.054 0.000 0.811 258 K CB 1.936 34.407 32.500 -0.048 0.000 1.120 258 K HN 0.566 nan 8.250 nan 0.000 0.428 259 L N 2.761 123.951 121.223 -0.056 0.000 2.386 259 L HA 0.345 4.685 4.340 -0.000 0.000 0.271 259 L C 0.872 177.711 176.870 -0.053 0.000 0.993 259 L CA -0.803 54.010 54.840 -0.045 0.000 0.819 259 L CB 1.818 43.848 42.059 -0.049 0.000 1.294 259 L HN 0.436 nan 8.230 nan 0.000 0.414 260 K N 1.138 121.512 120.400 -0.043 0.000 2.062 260 K HA 0.064 4.384 4.320 -0.000 0.000 0.205 260 K C 0.421 176.972 176.600 -0.081 0.000 1.051 260 K CA 0.634 56.884 56.287 -0.063 0.000 0.941 260 K CB 0.116 32.578 32.500 -0.064 0.000 0.719 260 K HN 0.322 nan 8.250 nan 0.000 0.440 261 V N 3.778 123.652 119.914 -0.066 0.000 2.599 261 V HA 0.049 4.169 4.120 -0.000 0.000 0.300 261 V C -1.932 174.092 176.094 -0.116 0.000 1.034 261 V CA -1.025 61.231 62.300 -0.073 0.000 1.115 261 V CB 0.862 32.686 31.823 0.002 0.000 0.934 261 V HN 0.301 nan 8.190 nan 0.000 0.485 262 P HA 0.602 nan 4.420 nan 0.000 0.301 262 P C -0.189 176.944 177.300 -0.278 0.000 1.309 262 P CA -0.060 62.866 63.100 -0.289 0.000 0.782 262 P CB 1.526 32.938 31.700 -0.480 0.000 1.282 263 G N -1.042 107.605 108.800 -0.255 0.000 3.039 263 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 263 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 263 G C -0.084 174.805 174.900 -0.019 0.000 1.066 263 G CA -0.264 44.743 45.100 -0.155 0.000 0.774 263 G HN 0.424 nan 8.290 nan 0.000 0.591 264 F N 1.722 121.638 119.950 -0.058 0.000 2.095 264 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 264 F C 2.536 178.413 175.800 0.128 0.000 1.104 264 F CA 2.734 60.759 58.000 0.041 0.000 1.232 264 F CB -0.185 38.871 39.000 0.095 0.000 0.987 264 F HN 0.735 nan 8.300 nan 0.000 0.475 265 H N -0.982 118.077 119.070 -0.017 0.000 2.456 265 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 265 H C 1.638 176.852 175.328 -0.189 0.000 1.079 265 H CA 0.748 56.731 56.048 -0.109 0.000 1.322 265 H CB -0.152 29.608 29.762 -0.005 0.000 1.388 265 H HN 0.293 nan 8.280 nan 0.000 0.538 266 N N 0.544 119.221 118.700 -0.038 0.000 2.309 266 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 266 N C 1.964 177.367 175.510 -0.178 0.000 1.018 266 N CA 0.391 53.389 53.050 -0.087 0.000 0.876 266 N CB 0.028 38.487 38.487 -0.047 0.000 0.972 266 N HN 0.149 nan 8.380 nan 0.000 0.434 267 V N 0.986 120.746 119.914 -0.257 0.000 2.307 267 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 267 V C 2.249 178.148 176.094 -0.326 0.000 1.045 267 V CA 0.976 63.096 62.300 -0.299 0.000 1.024 267 V CB -0.338 31.248 31.823 -0.395 0.000 0.651 267 V HN 0.154 nan 8.190 nan 0.000 0.449 268 L N 0.692 121.674 121.223 -0.401 0.000 2.042 268 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 268 L C 2.253 178.869 176.870 -0.424 0.000 1.076 268 L CA 1.750 56.399 54.840 -0.318 0.000 0.749 268 L CB -1.374 40.490 42.059 -0.325 0.000 0.893 268 L HN 0.381 nan 8.230 nan 0.000 0.432 269 N N -0.425 118.062 118.700 -0.355 0.000 2.188 269 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 269 N C 1.843 177.117 175.510 -0.393 0.000 1.018 269 N CA 1.420 54.250 53.050 -0.368 0.000 0.858 269 N CB -0.267 38.082 38.487 -0.229 0.000 0.989 269 N HN 0.360 nan 8.380 nan 0.000 0.426 270 A N 1.561 124.188 122.820 -0.322 0.000 1.898 270 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 270 A C 2.336 179.736 177.584 -0.306 0.000 1.181 270 A CA 0.629 52.493 52.037 -0.289 0.000 0.620 270 A CB -0.684 18.184 19.000 -0.221 0.000 0.819 270 A HN 0.187 nan 8.150 nan 0.000 0.442 271 L N -0.609 120.422 121.223 -0.320 0.000 2.013 271 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 271 L C 3.059 179.639 176.870 -0.484 0.000 1.073 271 L CA 1.692 56.364 54.840 -0.280 0.000 0.753 271 L CB -0.643 41.342 42.059 -0.124 0.000 0.890 271 L HN 0.478 nan 8.230 nan 0.000 0.432 272 A N -0.920 121.335 122.820 -0.943 0.000 1.978 272 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 272 A C 2.229 179.541 177.584 -0.454 0.000 1.170 272 A CA 1.753 53.186 52.037 -1.006 0.000 0.636 272 A CB -0.686 17.537 19.000 -1.295 0.000 0.810 272 A HN 0.301 nan 8.150 nan 0.000 0.448 273 V N -0.064 119.632 119.914 -0.363 0.000 2.307 273 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 273 V C 2.401 178.440 176.094 -0.092 0.000 1.045 273 V CA 1.961 64.156 62.300 -0.174 0.000 1.024 273 V CB -0.614 31.112 31.823 -0.161 0.000 0.651 273 V HN 0.583 nan 8.190 nan 0.000 0.449 274 I N 0.392 120.850 120.570 -0.187 0.000 2.151 274 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 274 I C 2.640 178.548 176.117 -0.348 0.000 1.080 274 I CA 1.658 62.841 61.300 -0.194 0.000 1.339 274 I CB -0.510 37.358 38.000 -0.221 0.000 1.039 274 I HN 0.311 nan 8.210 nan 0.000 0.409 275 A N 0.383 122.876 122.820 -0.544 0.000 1.908 275 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 275 A C 2.225 179.650 177.584 -0.265 0.000 1.181 275 A CA 1.751 53.390 52.037 -0.663 0.000 0.627 275 A CB -0.802 18.017 19.000 -0.303 0.000 0.818 275 A HN 0.410 nan 8.150 nan 0.000 0.445 276 L N -1.431 119.653 121.223 -0.232 0.000 1.976 276 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 276 L C 2.255 178.913 176.870 -0.354 0.000 1.071 276 L CA 2.074 56.738 54.840 -0.294 0.000 0.746 276 L CB -0.810 41.006 42.059 -0.404 0.000 0.890 276 L HN 0.353 nan 8.230 nan 0.000 0.432 277 F N 0.043 119.872 119.950 -0.202 0.000 2.171 277 F HA -0.216 4.311 4.527 0.000 0.000 0.300 277 F C 2.366 178.183 175.800 0.029 0.000 1.090 277 F CA 1.689 59.568 58.000 -0.200 0.000 1.293 277 F CB -0.522 38.263 39.000 -0.359 0.000 1.013 277 F HN 0.268 nan 8.300 nan 0.000 0.486 278 D N -0.442 120.049 120.400 0.152 0.000 2.097 278 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 278 D C 2.237 178.637 176.300 0.167 0.000 0.984 278 D CA 1.472 55.589 54.000 0.196 0.000 0.826 278 D CB -0.184 40.730 40.800 0.190 0.000 0.973 278 D HN -0.004 nan 8.370 nan 0.000 0.460 279 S N -0.730 115.024 115.700 0.090 0.000 2.419 279 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 279 S C 1.642 176.266 174.600 0.039 0.000 1.016 279 S CA 0.454 58.696 58.200 0.069 0.000 0.974 279 S CB -0.100 63.116 63.200 0.028 0.000 0.786 279 S HN 0.328 nan 8.310 nan 0.000 0.492 280 L N 0.558 121.810 121.223 0.048 0.000 2.653 280 L HA 0.246 4.586 4.340 -0.000 0.000 0.231 280 L C 1.435 178.405 176.870 0.166 0.000 1.153 280 L CA 0.124 55.009 54.840 0.075 0.000 0.933 280 L CB -0.331 41.766 42.059 0.062 0.000 1.175 280 L HN 0.425 nan 8.230 nan 0.000 0.473 281 G N -0.798 108.104 108.800 0.170 0.000 2.179 281 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 281 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 281 G C -0.047 174.922 174.900 0.114 0.000 1.010 281 G CA -0.160 45.014 45.100 0.123 0.000 0.736 281 G HN 0.262 nan 8.290 nan 0.000 0.513 282 Y N 0.497 120.867 120.300 0.117 0.000 2.346 282 Y HA 0.373 4.923 4.550 -0.000 0.000 0.330 282 Y C 0.968 176.913 175.900 0.074 0.000 1.178 282 Y CA -0.388 57.781 58.100 0.116 0.000 1.331 282 Y CB 0.722 39.298 38.460 0.194 0.000 1.253 282 Y HN 0.205 nan 8.280 nan 0.000 0.529 283 D N 3.055 123.546 120.400 0.152 0.000 2.382 283 D HA -0.004 4.636 4.640 -0.000 0.000 0.259 283 D C 0.575 176.931 176.300 0.093 0.000 1.224 283 D CA 0.415 54.470 54.000 0.091 0.000 0.894 283 D CB 0.629 41.455 40.800 0.043 0.000 1.127 283 D HN 0.595 nan 8.370 nan 0.000 0.487 284 L N 3.450 124.710 121.223 0.061 0.000 2.465 284 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 284 L C 2.324 179.169 176.870 -0.041 0.000 1.145 284 L CA 0.547 55.389 54.840 0.004 0.000 0.834 284 L CB -0.396 41.647 42.059 -0.026 0.000 0.944 284 L HN 0.480 nan 8.230 nan 0.000 0.451 285 A N 1.597 124.401 122.820 -0.028 0.000 1.865 285 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 285 A C 0.098 177.666 177.584 -0.026 0.000 1.191 285 A CA 1.729 53.745 52.037 -0.034 0.000 0.623 285 A CB -1.739 17.249 19.000 -0.020 0.000 0.826 285 A HN 0.296 nan 8.150 nan 0.000 0.444 286 P HA -0.040 nan 4.420 nan 0.000 0.221 286 P C 1.543 178.819 177.300 -0.041 0.000 1.150 286 P CA 1.121 64.252 63.100 0.050 0.000 0.800 286 P CB -0.168 31.581 31.700 0.081 0.000 0.787 287 V N 0.402 120.248 119.914 -0.114 0.000 2.407 287 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 287 V C 2.717 178.674 176.094 -0.228 0.000 1.055 287 V CA 1.548 63.695 62.300 -0.255 0.000 1.049 287 V CB -1.099 30.552 31.823 -0.287 0.000 0.662 287 V HN 0.031 nan 8.190 nan 0.000 0.455 288 L N -0.323 120.806 121.223 -0.157 0.000 2.217 288 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 288 L C 2.520 179.307 176.870 -0.138 0.000 1.107 288 L CA 1.404 56.162 54.840 -0.137 0.000 0.783 288 L CB -0.416 41.578 42.059 -0.108 0.000 0.919 288 L HN 0.421 nan 8.230 nan 0.000 0.442 289 E N 0.616 120.726 120.200 -0.150 0.000 2.072 289 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 289 E C 2.234 178.654 176.600 -0.299 0.000 0.985 289 E CA 1.128 57.432 56.400 -0.159 0.000 0.801 289 E CB 0.064 29.720 29.700 -0.074 0.000 0.750 289 E HN 0.434 nan 8.360 nan 0.000 0.452 290 A N 1.161 123.667 122.820 -0.522 0.000 1.873 290 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 290 A C 2.214 179.770 177.584 -0.047 0.000 1.186 290 A CA 1.034 52.726 52.037 -0.574 0.000 0.616 290 A CB -0.689 17.874 19.000 -0.729 0.000 0.823 290 A HN 0.313 nan 8.150 nan 0.000 0.442 291 L N -0.773 120.384 121.223 -0.110 0.000 2.131 291 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 291 L C 2.620 179.485 176.870 -0.008 0.000 1.092 291 L CA 1.776 56.581 54.840 -0.058 0.000 0.759 291 L CB -0.417 41.560 42.059 -0.137 0.000 0.903 291 L HN 0.626 nan 8.230 nan 0.000 0.435 292 E N 0.471 120.646 120.200 -0.042 0.000 2.150 292 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 292 E C 1.774 178.372 176.600 -0.003 0.000 0.985 292 E CA 1.110 57.492 56.400 -0.030 0.000 0.814 292 E CB 0.161 29.832 29.700 -0.049 0.000 0.752 292 E HN 0.493 nan 8.360 nan 0.000 0.466 293 E N -0.289 119.928 120.200 0.028 0.000 2.442 293 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 293 E C -0.159 176.442 176.600 0.001 0.000 1.030 293 E CA -0.429 56.000 56.400 0.047 0.000 0.869 293 E CB 0.000 29.749 29.700 0.082 0.000 0.857 293 E HN 0.175 nan 8.360 nan 0.000 0.505 294 F N 1.883 121.670 119.950 -0.271 0.000 2.612 294 F HA -0.086 4.441 4.527 -0.000 0.000 0.389 294 F C 0.954 176.548 175.800 -0.343 0.000 1.055 294 F CA 0.453 58.065 58.000 -0.648 0.000 1.232 294 F CB 0.460 39.170 39.000 -0.483 0.000 1.044 294 F HN -0.231 nan 8.300 nan 0.000 0.560 295 R N 3.780 123.749 120.500 -0.885 0.000 2.317 295 R HA 0.310 4.650 4.340 -0.000 0.000 0.208 295 R C 0.814 176.645 176.300 -0.782 0.000 0.914 295 R CA 0.312 56.028 56.100 -0.640 0.000 1.060 295 R CB -0.271 29.833 30.300 -0.327 0.000 1.015 295 R HN 1.005 nan 8.270 nan 0.000 0.498 296 G N 0.280 108.126 108.800 -1.590 0.000 2.712 296 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.683 296 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.683 296 G C -0.865 173.768 174.900 -0.446 0.000 1.320 296 G CA -0.916 43.622 45.100 -0.937 0.000 0.847 296 G HN -0.004 nan 8.290 nan 0.000 0.553 297 V N 1.170 121.000 119.914 -0.141 0.000 2.513 297 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 297 V C 0.796 176.909 176.094 0.032 0.000 1.035 297 V CA -0.790 61.476 62.300 -0.056 0.000 0.889 297 V CB 1.545 33.364 31.823 -0.007 0.000 0.988 297 V HN 0.792 nan 8.190 nan 0.000 0.440 298 H N 5.416 124.413 119.070 -0.121 0.000 3.064 298 H HA 0.151 4.707 4.556 -0.000 0.000 0.329 298 H C 0.708 175.944 175.328 -0.153 0.000 1.020 298 H CA 0.229 56.205 56.048 -0.120 0.000 1.402 298 H CB 0.212 29.903 29.762 -0.119 0.000 1.379 298 H HN 0.561 nan 8.280 nan 0.000 0.594 299 R N 0.730 121.228 120.500 -0.005 0.000 3.892 299 R HA -0.143 4.197 4.340 -0.000 0.000 0.441 299 R C -0.689 175.612 176.300 0.002 0.000 1.052 299 R CA 0.495 56.569 56.100 -0.043 0.000 1.190 299 R CB -0.875 29.313 30.300 -0.188 0.000 1.808 299 R HN 0.632 nan 8.270 nan 0.000 0.538 300 R N 0.837 121.357 120.500 0.033 0.000 2.423 300 R HA 0.191 4.531 4.340 -0.000 0.000 0.293 300 R C 0.154 176.569 176.300 0.191 0.000 1.196 300 R CA -0.752 55.409 56.100 0.101 0.000 1.262 300 R CB -0.313 30.032 30.300 0.074 0.000 1.116 300 R HN 0.210 nan 8.270 nan 0.000 0.566 301 F N 1.634 121.603 119.950 0.031 0.000 2.907 301 F HA -0.315 4.212 4.527 -0.000 0.000 0.244 301 F C -0.271 175.538 175.800 0.015 0.000 1.007 301 F CA 0.585 58.605 58.000 0.032 0.000 0.872 301 F CB -0.682 38.327 39.000 0.015 0.000 0.767 301 F HN 0.433 nan 8.300 nan 0.000 0.837 302 S N 1.726 117.446 115.700 0.034 0.000 2.537 302 S HA 0.646 5.116 4.470 -0.000 0.000 0.275 302 S C 0.121 174.689 174.600 -0.054 0.000 1.272 302 S CA -1.144 57.053 58.200 -0.005 0.000 1.050 302 S CB 2.076 65.242 63.200 -0.057 0.000 0.961 302 S HN 0.263 nan 8.310 nan 0.000 0.496 303 I N 2.811 123.378 120.570 -0.005 0.000 2.322 303 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 303 I C 1.259 177.377 176.117 0.002 0.000 1.060 303 I CA -0.263 61.060 61.300 0.039 0.000 1.309 303 I CB 0.307 38.379 38.000 0.119 0.000 1.415 303 I HN 0.962 nan 8.210 nan 0.000 0.492 304 A N 6.937 129.770 122.820 0.022 0.000 1.975 304 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 304 A C 0.489 178.156 177.584 0.139 0.000 1.170 304 A CA 0.771 52.815 52.037 0.011 0.000 0.656 304 A CB 0.259 19.255 19.000 -0.007 0.000 0.821 304 A HN 0.604 nan 8.150 nan 0.000 0.449 305 F N -1.165 118.782 119.950 -0.005 0.000 2.650 305 F HA 0.502 5.029 4.527 -0.000 0.000 0.310 305 F C -1.164 174.637 175.800 0.002 0.000 1.112 305 F CA -0.891 57.091 58.000 -0.031 0.000 0.986 305 F CB 1.157 40.096 39.000 -0.101 0.000 1.285 305 F HN 0.194 nan 8.300 nan 0.000 0.440 306 H N 4.251 122.543 119.070 -1.297 0.000 2.782 306 H HA 0.288 4.844 4.556 -0.000 0.000 0.347 306 H C -1.943 172.599 175.328 -1.311 0.000 1.038 306 H CA -0.756 54.606 56.048 -1.144 0.000 1.255 306 H CB 1.728 31.055 29.762 -0.724 0.000 1.623 306 H HN 0.654 nan 8.280 nan 0.000 0.525 307 D N 7.349 127.068 120.400 -1.134 0.000 2.460 307 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 307 D C -1.690 174.161 176.300 -0.748 0.000 1.079 307 D CA -2.515 51.036 54.000 -0.747 0.000 0.864 307 D CB 2.074 42.778 40.800 -0.161 0.000 1.048 307 D HN 0.372 nan 8.370 nan 0.000 0.523 308 P HA -0.088 nan 4.420 nan 0.000 0.221 308 P C 0.795 177.989 177.300 -0.178 0.000 1.150 308 P CA 0.822 63.612 63.100 -0.517 0.000 0.800 308 P CB 0.674 32.115 31.700 -0.433 0.000 0.787 309 E N -0.780 119.336 120.200 -0.139 0.000 2.152 309 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 309 E C 1.677 178.278 176.600 0.003 0.000 0.983 309 E CA 1.146 57.522 56.400 -0.040 0.000 0.818 309 E CB -0.294 29.398 29.700 -0.014 0.000 0.758 309 E HN 0.159 nan 8.360 nan 0.000 0.467 310 T N -0.164 114.395 114.554 0.008 0.000 3.040 310 T HA 0.001 4.351 4.350 -0.000 0.000 0.250 310 T C 0.184 174.929 174.700 0.076 0.000 1.058 310 T CA 0.062 62.206 62.100 0.074 0.000 0.988 310 T CB 0.019 68.987 68.868 0.167 0.000 0.993 310 T HN 0.089 nan 8.240 nan 0.000 0.519 311 N N 1.183 119.906 118.700 0.039 0.000 2.738 311 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 311 N C -0.998 174.577 175.510 0.109 0.000 1.047 311 N CA 0.347 53.467 53.050 0.117 0.000 0.707 311 N CB -1.874 36.709 38.487 0.160 0.000 0.937 311 N HN 0.539 nan 8.380 nan 0.000 0.545 312 I N 1.427 121.994 120.570 -0.005 0.000 2.433 312 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 312 I C -0.538 175.542 176.117 -0.061 0.000 1.001 312 I CA -0.796 60.542 61.300 0.063 0.000 1.119 312 I CB 1.034 39.107 38.000 0.122 0.000 1.289 312 I HN 0.012 nan 8.210 nan 0.000 0.438 313 Y N 4.675 125.013 120.300 0.064 0.000 2.462 313 Y HA 0.599 5.149 4.550 -0.000 0.000 0.346 313 Y C -0.352 175.685 175.900 0.228 0.000 0.976 313 Y CA -0.978 57.153 58.100 0.051 0.000 1.044 313 Y CB 2.077 40.418 38.460 -0.197 0.000 1.230 313 Y HN 0.079 nan 8.280 nan 0.000 0.455 314 V N 5.163 125.331 119.914 0.422 0.000 2.378 314 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 314 V C -0.399 175.847 176.094 0.254 0.000 1.016 314 V CA -0.721 61.852 62.300 0.456 0.000 0.840 314 V CB 1.210 33.309 31.823 0.460 0.000 0.994 314 V HN 0.597 nan 8.190 nan 0.000 0.431 315 I N 3.729 124.404 120.570 0.175 0.000 2.509 315 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 315 I C -0.823 175.304 176.117 0.016 0.000 1.020 315 I CA -0.609 60.672 61.300 -0.031 0.000 1.088 315 I CB 2.305 40.099 38.000 -0.344 0.000 1.267 315 I HN 0.484 nan 8.210 nan 0.000 0.430 316 D N 4.675 125.056 120.400 -0.032 0.000 2.217 316 D HA 0.399 5.039 4.640 -0.000 0.000 0.243 316 D C -1.182 175.134 176.300 0.027 0.000 1.054 316 D CA -0.061 53.953 54.000 0.024 0.000 0.838 316 D CB 2.389 43.178 40.800 -0.017 0.000 1.162 316 D HN 0.490 nan 8.370 nan 0.000 0.472 317 D N 0.487 120.952 120.400 0.108 0.000 2.990 317 D HA 0.083 4.723 4.640 -0.000 0.000 0.227 317 D C -0.002 176.463 176.300 0.275 0.000 1.249 317 D CA -0.490 53.608 54.000 0.163 0.000 0.891 317 D CB 1.042 41.931 40.800 0.147 0.000 1.647 317 D HN 0.109 nan 8.370 nan 0.000 0.530 318 Y N 2.446 122.811 120.300 0.107 0.000 2.574 318 Y HA 0.210 4.760 4.550 -0.000 0.000 0.294 318 Y C 1.084 177.103 175.900 0.199 0.000 1.142 318 Y CA 0.633 58.810 58.100 0.129 0.000 1.314 318 Y CB -0.655 37.876 38.460 0.118 0.000 0.991 318 Y HN 0.546 nan 8.280 nan 0.000 0.555 319 A N 0.837 123.826 122.820 0.281 0.000 2.603 319 A HA -0.072 4.248 4.320 -0.000 0.000 0.235 319 A C 0.919 178.660 177.584 0.261 0.000 1.035 319 A CA 1.205 53.335 52.037 0.155 0.000 0.755 319 A CB -0.342 18.709 19.000 0.085 0.000 0.954 319 A HN 0.697 nan 8.150 nan 0.000 0.511 320 H N 0.242 119.454 119.070 0.235 0.000 3.787 320 H HA 0.201 4.757 4.556 -0.000 0.000 0.262 320 H C -0.175 175.462 175.328 0.514 0.000 1.181 320 H CA 0.456 56.747 56.048 0.405 0.000 1.159 320 H CB -0.140 29.733 29.762 0.184 0.000 1.563 320 H HN 0.483 nan 8.280 nan 0.000 0.699 321 T N 2.952 117.486 114.554 -0.035 0.000 2.925 321 T HA 0.248 4.598 4.350 -0.000 0.000 0.285 321 T C -1.758 172.819 174.700 -0.206 0.000 1.021 321 T CA -1.285 60.782 62.100 -0.055 0.000 1.042 321 T CB 2.644 71.393 68.868 -0.198 0.000 1.037 321 T HN -0.068 nan 8.240 nan 0.000 0.481 322 P HA -0.086 nan 4.420 nan 0.000 0.216 322 P C 0.979 178.116 177.300 -0.271 0.000 1.150 322 P CA 0.970 63.732 63.100 -0.564 0.000 0.837 322 P CB 0.241 31.531 31.700 -0.683 0.000 0.786 323 D N -0.731 119.548 120.400 -0.202 0.000 2.149 323 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 323 D C 1.805 178.038 176.300 -0.112 0.000 0.972 323 D CA 0.993 54.918 54.000 -0.126 0.000 0.835 323 D CB -0.322 40.432 40.800 -0.075 0.000 0.966 323 D HN 0.344 nan 8.370 nan 0.000 0.476 324 E N 0.376 120.504 120.200 -0.119 0.000 2.153 324 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 324 E C 2.246 178.795 176.600 -0.085 0.000 0.988 324 E CA 0.473 56.816 56.400 -0.096 0.000 0.811 324 E CB 0.074 29.704 29.700 -0.117 0.000 0.746 324 E HN 0.334 nan 8.360 nan 0.000 0.466 325 I N 0.722 121.225 120.570 -0.112 0.000 2.333 325 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 325 I C 2.742 178.802 176.117 -0.095 0.000 1.106 325 I CA 0.651 61.882 61.300 -0.115 0.000 1.411 325 I CB -0.159 37.724 38.000 -0.195 0.000 1.082 325 I HN 0.009 nan 8.210 nan 0.000 0.420 326 R N 1.352 121.787 120.500 -0.108 0.000 2.105 326 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 326 R C 1.888 178.137 176.300 -0.085 0.000 1.135 326 R CA 2.036 58.082 56.100 -0.090 0.000 0.967 326 R CB -0.279 29.965 30.300 -0.094 0.000 0.861 326 R HN 0.471 nan 8.270 nan 0.000 0.442 327 N N 0.207 118.842 118.700 -0.109 0.000 2.080 327 N HA -0.183 4.557 4.740 -0.000 0.000 0.189 327 N C 1.782 177.238 175.510 -0.091 0.000 1.036 327 N CA 1.051 54.011 53.050 -0.150 0.000 0.846 327 N CB -0.151 38.178 38.487 -0.264 0.000 1.015 327 N HN 0.075 nan 8.380 nan 0.000 0.423 328 L N 1.548 122.753 121.223 -0.031 0.000 2.013 328 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 328 L C 1.798 178.730 176.870 0.104 0.000 1.073 328 L CA 1.575 56.464 54.840 0.082 0.000 0.753 328 L CB -0.560 41.563 42.059 0.107 0.000 0.890 328 L HN 0.230 nan 8.230 nan 0.000 0.432 329 L N -1.155 120.091 121.223 0.039 0.000 2.093 329 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 329 L C 2.668 179.550 176.870 0.021 0.000 1.085 329 L CA 1.355 56.219 54.840 0.040 0.000 0.755 329 L CB -0.545 41.513 42.059 -0.002 0.000 0.904 329 L HN 0.426 nan 8.230 nan 0.000 0.435 330 Q N -0.810 118.977 119.800 -0.022 0.000 2.084 330 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 330 Q C 2.255 178.222 176.000 -0.056 0.000 0.978 330 Q CA 2.129 57.905 55.803 -0.044 0.000 0.844 330 Q CB -0.245 28.450 28.738 -0.072 0.000 0.898 330 Q HN 0.532 nan 8.270 nan 0.000 0.426 331 T N -1.039 113.466 114.554 -0.081 0.000 2.951 331 T HA 0.043 4.393 4.350 -0.000 0.000 0.268 331 T C 1.849 176.466 174.700 -0.137 0.000 1.073 331 T CA 0.874 62.865 62.100 -0.181 0.000 1.134 331 T CB -0.062 68.595 68.868 -0.351 0.000 0.884 331 T HN 0.269 nan 8.240 nan 0.000 0.479 332 A N 2.043 124.927 122.820 0.107 0.000 1.902 332 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 332 A C 2.442 180.143 177.584 0.195 0.000 1.181 332 A CA 1.333 53.575 52.037 0.342 0.000 0.623 332 A CB -0.479 18.729 19.000 0.347 0.000 0.818 332 A HN 0.402 nan 8.150 nan 0.000 0.443 333 K N 0.009 120.459 120.400 0.083 0.000 2.148 333 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 333 K C 1.765 178.354 176.600 -0.018 0.000 1.050 333 K CA 1.436 57.749 56.287 0.043 0.000 0.942 333 K CB -0.338 32.170 32.500 0.014 0.000 0.724 333 K HN 0.704 nan 8.250 nan 0.000 0.446 334 E N 0.232 120.388 120.200 -0.073 0.000 2.072 334 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 334 E C 1.981 178.467 176.600 -0.191 0.000 0.985 334 E CA 0.863 57.194 56.400 -0.116 0.000 0.801 334 E CB 0.170 29.791 29.700 -0.131 0.000 0.750 334 E HN -0.047 nan 8.360 nan 0.000 0.452 335 V N 0.178 119.907 119.914 -0.309 0.000 2.407 335 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 335 V C 0.614 176.285 176.094 -0.706 0.000 1.041 335 V CA 1.195 63.139 62.300 -0.593 0.000 1.040 335 V CB -0.141 31.134 31.823 -0.913 0.000 0.671 335 V HN 0.128 nan 8.190 nan 0.000 0.455 336 F N 0.343 120.238 119.950 -0.091 0.000 2.366 336 F HA 0.353 4.880 4.527 -0.000 0.000 0.357 336 F C 1.351 177.115 175.800 -0.060 0.000 1.107 336 F CA -0.340 57.601 58.000 -0.098 0.000 1.208 336 F CB 0.583 39.506 39.000 -0.128 0.000 1.464 336 F HN -0.000 nan 8.300 nan 0.000 0.501 337 E N 1.527 121.770 120.200 0.072 0.000 2.085 337 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 337 E C 1.162 177.794 176.600 0.054 0.000 0.994 337 E CA 1.579 58.003 56.400 0.041 0.000 0.801 337 E CB 0.238 29.944 29.700 0.011 0.000 0.743 337 E HN 0.529 nan 8.360 nan 0.000 0.453 338 N N -0.097 118.646 118.700 0.071 0.000 2.273 338 N HA 0.022 4.762 4.740 -0.000 0.000 0.192 338 N C -0.193 175.344 175.510 0.044 0.000 1.132 338 N CA 0.124 53.205 53.050 0.051 0.000 0.887 338 N CB 0.433 38.949 38.487 0.047 0.000 1.048 338 N HN 0.055 nan 8.380 nan 0.000 0.490 339 E N 1.518 121.752 120.200 0.056 0.000 2.425 339 E HA 0.020 4.370 4.350 -0.000 0.000 0.258 339 E C 0.224 176.793 176.600 -0.052 0.000 1.151 339 E CA 0.173 56.568 56.400 -0.008 0.000 0.958 339 E CB 0.843 30.496 29.700 -0.078 0.000 0.968 339 E HN 0.008 nan 8.360 nan 0.000 0.451 340 K N 1.731 122.073 120.400 -0.097 0.000 2.276 340 K HA 0.168 4.488 4.320 -0.000 0.000 0.283 340 K C -0.806 175.676 176.600 -0.198 0.000 1.044 340 K CA -0.344 55.874 56.287 -0.115 0.000 0.944 340 K CB 0.391 32.823 32.500 -0.113 0.000 1.012 340 K HN 0.306 nan 8.250 nan 0.000 0.472 341 I N 5.636 126.120 120.570 -0.143 0.000 2.330 341 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 341 I C -0.572 175.456 176.117 -0.148 0.000 1.001 341 I CA -0.775 60.429 61.300 -0.159 0.000 1.193 341 I CB 1.195 39.153 38.000 -0.069 0.000 1.345 341 I HN 0.328 nan 8.210 nan 0.000 0.461 342 V N 7.471 127.254 119.914 -0.218 0.000 2.378 342 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 342 V C 0.079 176.105 176.094 -0.114 0.000 1.016 342 V CA -0.713 61.502 62.300 -0.141 0.000 0.840 342 V CB 2.241 33.974 31.823 -0.150 0.000 0.994 342 V HN 0.412 nan 8.190 nan 0.000 0.431 343 V N 6.703 126.578 119.914 -0.066 0.000 2.394 343 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 343 V C -0.267 175.786 176.094 -0.069 0.000 1.031 343 V CA -0.405 61.857 62.300 -0.064 0.000 0.881 343 V CB 1.594 33.409 31.823 -0.013 0.000 0.982 343 V HN 0.695 nan 8.190 nan 0.000 0.451 344 I N 6.246 126.705 120.570 -0.185 0.000 2.371 344 I HA 0.368 4.538 4.170 -0.000 0.000 0.282 344 I C -0.654 175.484 176.117 0.034 0.000 1.031 344 I CA 0.010 61.186 61.300 -0.208 0.000 1.180 344 I CB 0.914 38.512 38.000 -0.670 0.000 1.336 344 I HN 0.513 nan 8.210 nan 0.000 0.467 345 F N 6.282 126.204 119.950 -0.045 0.000 2.426 345 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 345 F C -0.007 175.811 175.800 0.031 0.000 1.124 345 F CA -0.631 57.380 58.000 0.018 0.000 1.008 345 F CB 1.236 40.265 39.000 0.048 0.000 1.139 345 F HN 0.448 nan 8.300 nan 0.000 0.452 346 Q N 8.779 128.349 119.800 -0.383 0.000 2.431 346 Q HA 0.422 4.762 4.340 -0.000 0.000 0.249 346 Q C -2.631 172.870 176.000 -0.832 0.000 1.025 346 Q CA -2.216 53.315 55.803 -0.453 0.000 0.835 346 Q CB 1.183 29.852 28.738 -0.115 0.000 1.207 346 Q HN 0.376 nan 8.270 nan 0.000 0.490 347 P HA -0.046 nan 4.420 nan 0.000 0.269 347 P C -1.081 176.116 177.300 -0.171 0.000 1.217 347 P CA 0.128 62.745 63.100 -0.806 0.000 0.783 347 P CB 0.528 31.872 31.700 -0.594 0.000 0.898 348 H N 1.762 120.802 119.070 -0.049 0.000 2.529 348 H HA 0.243 4.799 4.556 -0.000 0.000 0.348 348 H C 0.534 175.903 175.328 0.067 0.000 1.152 348 H CA -0.835 55.240 56.048 0.045 0.000 1.202 348 H CB 1.413 31.197 29.762 0.037 0.000 1.562 348 H HN 0.329 nan 8.280 nan 0.000 0.515 359 N N 0.505 119.234 118.700 0.048 0.000 2.409 359 N HA 0.090 4.830 4.740 -0.000 0.000 0.179 359 N C 1.829 177.285 175.510 -0.090 0.000 1.032 359 N CA 0.582 53.588 53.050 -0.072 0.000 0.898 359 N CB -0.154 38.224 38.487 -0.180 0.000 0.971 359 N HN 0.361 nan 8.380 nan 0.000 0.441 360 F N 1.732 121.701 119.950 0.031 0.000 2.134 360 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 360 F C 2.476 178.273 175.800 -0.006 0.000 1.097 360 F CA 1.161 59.172 58.000 0.019 0.000 1.264 360 F CB -0.373 38.700 39.000 0.121 0.000 1.001 360 F HN 0.019 nan 8.300 nan 0.000 0.479 361 A N -0.129 122.815 122.820 0.206 0.000 1.933 361 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 361 A C 2.226 179.831 177.584 0.035 0.000 1.175 361 A CA 1.423 53.520 52.037 0.099 0.000 0.628 361 A CB -0.412 18.623 19.000 0.058 0.000 0.814 361 A HN 0.135 nan 8.150 nan 0.000 0.444 362 K N -0.150 120.258 120.400 0.014 0.000 2.217 362 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 362 K C 2.120 178.701 176.600 -0.033 0.000 1.051 362 K CA 1.158 57.434 56.287 -0.018 0.000 0.952 362 K CB -0.586 31.896 32.500 -0.029 0.000 0.736 362 K HN 0.463 nan 8.250 nan 0.000 0.453 363 A N 0.938 123.732 122.820 -0.044 0.000 1.968 363 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 363 A C 2.079 179.630 177.584 -0.054 0.000 1.169 363 A CA 0.828 52.823 52.037 -0.071 0.000 0.638 363 A CB -0.342 18.583 19.000 -0.124 0.000 0.812 363 A HN 0.172 nan 8.150 nan 0.000 0.446 364 L N -0.578 120.628 121.223 -0.028 0.000 2.558 364 L HA -0.048 4.292 4.340 -0.000 0.000 0.225 364 L C 2.375 179.237 176.870 -0.013 0.000 1.128 364 L CA 0.200 55.026 54.840 -0.024 0.000 0.868 364 L CB -0.331 41.730 42.059 0.004 0.000 1.006 364 L HN 0.431 nan 8.230 nan 0.000 0.454 365 Q N 0.289 120.079 119.800 -0.016 0.000 2.152 365 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 365 Q C 2.278 178.268 176.000 -0.017 0.000 0.985 365 Q CA 1.450 57.242 55.803 -0.017 0.000 0.863 365 Q CB -0.190 28.535 28.738 -0.022 0.000 0.904 365 Q HN 0.548 nan 8.270 nan 0.000 0.422 366 L N 0.261 121.472 121.223 -0.020 0.000 2.353 366 L HA -0.047 4.293 4.340 -0.000 0.000 0.220 366 L C 0.892 177.755 176.870 -0.011 0.000 1.133 366 L CA -0.210 54.620 54.840 -0.017 0.000 0.798 366 L CB -0.250 41.798 42.059 -0.019 0.000 0.922 366 L HN 0.111 nan 8.230 nan 0.000 0.445 367 A N -0.580 122.233 122.820 -0.011 0.000 2.332 367 A HA 0.059 4.379 4.320 -0.000 0.000 0.258 367 A C 0.703 178.282 177.584 -0.007 0.000 1.087 367 A CA -0.359 51.671 52.037 -0.012 0.000 0.802 367 A CB 0.296 19.290 19.000 -0.011 0.000 1.042 367 A HN 0.212 nan 8.150 nan 0.000 0.489 368 D N 0.013 120.405 120.400 -0.013 0.000 2.213 368 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 368 D C -0.085 176.230 176.300 0.025 0.000 0.961 368 D CA 1.102 55.101 54.000 -0.001 0.000 0.853 368 D CB 0.370 41.161 40.800 -0.015 0.000 0.967 368 D HN 0.643 nan 8.370 nan 0.000 0.496 369 E N 0.542 120.762 120.200 0.033 0.000 2.292 369 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 369 E C -0.984 175.670 176.600 0.090 0.000 0.881 369 E CA -0.612 55.844 56.400 0.094 0.000 0.754 369 E CB 3.460 33.235 29.700 0.125 0.000 1.201 369 E HN -0.229 nan 8.360 nan 0.000 0.425 370 V N 1.796 121.792 119.914 0.137 0.000 2.531 370 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 370 V C -0.355 175.880 176.094 0.234 0.000 1.034 370 V CA -0.887 61.499 62.300 0.143 0.000 0.865 370 V CB 1.979 33.878 31.823 0.126 0.000 0.995 370 V HN 0.425 nan 8.190 nan 0.000 0.424 371 V N 5.542 125.563 119.914 0.177 0.000 2.378 371 V HA 0.477 4.597 4.120 -0.000 0.000 0.288 371 V C -0.145 176.020 176.094 0.118 0.000 1.016 371 V CA -0.480 61.917 62.300 0.162 0.000 0.840 371 V CB 1.844 33.682 31.823 0.025 0.000 0.994 371 V HN 0.649 nan 8.190 nan 0.000 0.431 372 V N 4.446 124.450 119.914 0.150 0.000 2.532 372 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 372 V C 0.460 176.463 176.094 -0.151 0.000 1.041 372 V CA -0.275 62.105 62.300 0.133 0.000 0.926 372 V CB 2.039 34.067 31.823 0.342 0.000 0.992 372 V HN 0.935 nan 8.190 nan 0.000 0.457 373 T N 1.522 115.963 114.554 -0.189 0.000 2.919 373 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 373 T C -0.347 174.303 174.700 -0.084 0.000 1.020 373 T CA -0.605 61.292 62.100 -0.337 0.000 0.994 373 T CB 1.637 70.386 68.868 -0.198 0.000 1.180 373 T HN 0.663 nan 8.240 nan 0.000 0.566 374 E N 1.437 121.628 120.200 -0.015 0.000 2.392 374 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 374 E C 0.026 176.640 176.600 0.023 0.000 1.108 374 E CA -0.571 55.927 56.400 0.164 0.000 0.916 374 E CB 0.411 30.206 29.700 0.159 0.000 0.989 374 E HN 0.545 nan 8.360 nan 0.000 0.432 375 V N 2.530 122.445 119.914 0.002 0.000 2.872 375 V HA 0.069 4.189 4.120 -0.000 0.000 0.307 375 V C -0.096 175.989 176.094 -0.016 0.000 1.072 375 V CA -0.424 61.847 62.300 -0.049 0.000 1.148 375 V CB 0.177 31.962 31.823 -0.063 0.000 0.954 375 V HN 0.617 nan 8.190 nan 0.000 0.490 376 Y N 4.789 124.999 120.300 -0.151 0.000 2.436 376 Y HA 0.378 4.928 4.550 -0.000 0.000 0.343 376 Y C 0.446 176.227 175.900 -0.199 0.000 1.008 376 Y CA 0.512 58.530 58.100 -0.136 0.000 1.241 376 Y CB -0.657 37.742 38.460 -0.101 0.000 1.153 376 Y HN 1.126 nan 8.280 nan 0.000 0.521 388 G N 2.540 111.356 108.800 0.027 0.000 2.507 388 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.221 388 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.221 388 G C 0.687 175.651 174.900 0.107 0.000 1.119 388 G CA 0.911 46.101 45.100 0.150 0.000 0.751 388 G HN 0.565 nan 8.290 nan 0.000 0.574 392 W N 4.253 125.611 121.300 0.096 0.000 2.317 392 W HA -0.203 4.457 4.660 -0.000 0.000 0.318 392 W C 1.992 178.531 176.519 0.034 0.000 1.227 392 W CA 2.451 59.855 57.345 0.098 0.000 1.269 392 W CB -0.246 29.303 29.460 0.148 0.000 1.155 392 W HN 0.103 nan 8.180 nan 0.000 0.484 393 D N -0.180 120.166 120.400 -0.091 0.000 2.116 393 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 393 D C 2.232 178.364 176.300 -0.280 0.000 0.998 393 D CA 2.374 56.191 54.000 -0.304 0.000 0.836 393 D CB -0.687 40.077 40.800 -0.060 0.000 0.951 393 D HN 0.205 nan 8.370 nan 0.000 0.449 394 S N 0.680 116.309 115.700 -0.119 0.000 2.359 394 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 394 S C 2.295 176.824 174.600 -0.117 0.000 1.035 394 S CA 0.561 58.715 58.200 -0.076 0.000 1.018 394 S CB -0.339 62.872 63.200 0.018 0.000 0.876 394 S HN 0.230 nan 8.310 nan 0.000 0.448 395 L N 1.175 122.319 121.223 -0.132 0.000 2.012 395 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 395 L C 2.597 179.323 176.870 -0.240 0.000 1.073 395 L CA 1.116 55.872 54.840 -0.140 0.000 0.748 395 L CB -0.414 41.586 42.059 -0.098 0.000 0.891 395 L HN 0.137 nan 8.230 nan 0.000 0.431 396 K N -0.162 119.971 120.400 -0.445 0.000 2.103 396 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 396 K C 2.249 178.679 176.600 -0.283 0.000 1.048 396 K CA 1.486 57.488 56.287 -0.474 0.000 0.930 396 K CB -0.441 31.558 32.500 -0.834 0.000 0.716 396 K HN 0.270 nan 8.250 nan 0.000 0.444 397 S N 1.307 116.867 115.700 -0.233 0.000 2.383 397 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 397 S C 1.804 176.341 174.600 -0.105 0.000 1.026 397 S CA 0.674 58.786 58.200 -0.145 0.000 0.981 397 S CB -0.112 63.020 63.200 -0.114 0.000 0.818 397 S HN 0.233 nan 8.310 nan 0.000 0.472 398 L N 1.399 122.563 121.223 -0.099 0.000 2.622 398 L HA 0.130 4.470 4.340 -0.000 0.000 0.233 398 L C 1.371 178.198 176.870 -0.072 0.000 1.156 398 L CA 0.216 55.014 54.840 -0.069 0.000 0.866 398 L CB -1.262 40.764 42.059 -0.055 0.000 0.980 398 L HN 0.480 nan 8.230 nan 0.000 0.448 399 G N 1.269 110.012 108.800 -0.096 0.000 2.333 399 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.296 399 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.296 399 G C -0.170 174.684 174.900 -0.076 0.000 1.059 399 G CA 0.511 45.558 45.100 -0.087 0.000 1.050 399 G HN 0.367 nan 8.290 nan 0.000 0.508 400 K N -0.503 119.840 120.400 -0.094 0.000 2.480 400 K HA 0.552 4.872 4.320 -0.000 0.000 0.258 400 K C 0.086 176.630 176.600 -0.094 0.000 0.990 400 K CA -0.930 55.315 56.287 -0.070 0.000 0.857 400 K CB 1.029 33.500 32.500 -0.047 0.000 1.384 400 K HN 0.108 nan 8.250 nan 0.000 0.446 401 E N 1.280 121.441 120.200 -0.065 0.000 2.059 401 E HA 0.270 4.620 4.350 -0.000 0.000 0.262 401 E C -0.990 175.516 176.600 -0.156 0.000 1.230 401 E CA -0.047 56.291 56.400 -0.103 0.000 0.951 401 E CB 0.280 29.976 29.700 -0.006 0.000 1.038 401 E HN 0.477 nan 8.360 nan 0.000 0.425 402 A N 3.776 126.440 122.820 -0.260 0.000 2.430 402 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 402 A C -1.497 175.937 177.584 -0.250 0.000 1.124 402 A CA -0.571 51.387 52.037 -0.131 0.000 0.766 402 A CB 0.972 20.005 19.000 0.054 0.000 1.328 402 A HN 0.470 nan 8.150 nan 0.000 0.424 403 Y N -1.149 119.409 120.300 0.430 0.000 2.581 403 Y HA 0.633 5.183 4.550 -0.000 0.000 0.345 403 Y C -0.881 175.064 175.900 0.076 0.000 1.036 403 Y CA -0.664 57.575 58.100 0.232 0.000 1.042 403 Y CB 2.137 40.636 38.460 0.064 0.000 1.289 403 Y HN 0.677 nan 8.280 nan 0.000 0.471 404 F N 1.917 121.683 119.950 -0.307 0.000 2.507 404 F HA 0.798 5.325 4.527 -0.000 0.000 0.325 404 F C -1.550 174.140 175.800 -0.182 0.000 1.116 404 F CA -1.105 56.720 58.000 -0.291 0.000 0.930 404 F CB 1.181 39.822 39.000 -0.597 0.000 1.146 404 F HN 0.183 nan 8.300 nan 0.000 0.447 405 V N 7.001 126.248 119.914 -1.112 0.000 2.447 405 V HA 0.176 4.296 4.120 -0.000 0.000 0.292 405 V C 0.350 175.889 176.094 -0.925 0.000 1.021 405 V CA -0.444 61.437 62.300 -0.699 0.000 0.850 405 V CB 1.374 32.978 31.823 -0.364 0.000 1.005 405 V HN 0.882 nan 8.190 nan 0.000 0.426 406 E N 3.455 123.298 120.200 -0.596 0.000 2.170 406 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 406 E C 0.442 176.969 176.600 -0.123 0.000 0.981 406 E CA 0.411 56.651 56.400 -0.266 0.000 0.830 406 E CB 0.301 30.132 29.700 0.219 0.000 0.775 406 E HN 0.355 nan 8.360 nan 0.000 0.470 407 K N 1.697 122.037 120.400 -0.101 0.000 2.276 407 K HA 0.139 4.459 4.320 -0.000 0.000 0.285 407 K C 0.691 177.257 176.600 -0.057 0.000 1.062 407 K CA -0.399 55.855 56.287 -0.055 0.000 0.918 407 K CB 1.161 33.640 32.500 -0.036 0.000 1.055 407 K HN 0.101 nan 8.250 nan 0.000 0.477 408 L N 4.916 126.124 121.223 -0.026 0.000 2.051 408 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 408 L C -0.982 175.896 176.870 0.013 0.000 1.076 408 L CA 2.176 57.018 54.840 0.004 0.000 0.758 408 L CB -0.902 41.186 42.059 0.048 0.000 0.890 408 L HN 0.488 nan 8.230 nan 0.000 0.433 409 P HA -0.091 nan 4.420 nan 0.000 0.230 409 P C 1.247 178.547 177.300 0.000 0.000 1.158 409 P CA 0.800 63.905 63.100 0.008 0.000 0.769 409 P CB 0.077 31.775 31.700 -0.003 0.000 0.807 410 E N -0.873 119.316 120.200 -0.018 0.000 2.230 410 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 410 E C 1.817 178.400 176.600 -0.029 0.000 0.987 410 E CA 0.302 56.684 56.400 -0.031 0.000 0.841 410 E CB -0.727 28.939 29.700 -0.057 0.000 0.783 410 E HN 0.140 nan 8.360 nan 0.000 0.481 411 L N 1.855 123.065 121.223 -0.023 0.000 1.997 411 L HA -0.292 4.048 4.340 -0.000 0.000 0.227 411 L C 1.960 178.845 176.870 0.024 0.000 1.087 411 L CA 2.229 57.064 54.840 -0.008 0.000 0.797 411 L CB -0.831 41.259 42.059 0.052 0.000 0.902 411 L HN 0.089 nan 8.230 nan 0.000 0.441 412 E N -0.883 119.375 120.200 0.097 0.000 2.209 412 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 412 E C 1.929 178.608 176.600 0.133 0.000 0.993 412 E CA 1.162 57.662 56.400 0.166 0.000 0.819 412 E CB -0.255 29.566 29.700 0.203 0.000 0.745 412 E HN 0.494 nan 8.360 nan 0.000 0.477 413 K N 0.370 120.802 120.400 0.054 0.000 2.167 413 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 413 K C 2.088 178.685 176.600 -0.005 0.000 1.052 413 K CA 0.709 57.012 56.287 0.027 0.000 0.956 413 K CB -0.115 32.386 32.500 0.002 0.000 0.735 413 K HN 0.059 nan 8.250 nan 0.000 0.451 414 V N 2.219 122.108 119.914 -0.042 0.000 2.626 414 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 414 V C 1.298 177.329 176.094 -0.105 0.000 1.067 414 V CA 0.833 63.078 62.300 -0.090 0.000 1.081 414 V CB -0.385 31.364 31.823 -0.124 0.000 0.686 414 V HN 0.172 nan 8.190 nan 0.000 0.468 415 I N 0.373 120.890 120.570 -0.088 0.000 2.556 415 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 415 I C 0.734 176.863 176.117 0.020 0.000 1.114 415 I CA 0.643 61.885 61.300 -0.097 0.000 1.418 415 I CB 0.916 38.723 38.000 -0.323 0.000 1.394 415 I HN 0.024 nan 8.210 nan 0.000 0.552 416 S N 6.024 121.758 115.700 0.056 0.000 2.439 416 S HA 0.290 4.760 4.470 -0.000 0.000 0.282 416 S C -0.277 174.472 174.600 0.249 0.000 1.170 416 S CA -0.734 57.536 58.200 0.116 0.000 1.054 416 S CB 0.346 63.600 63.200 0.089 0.000 0.956 416 S HN 0.340 nan 8.310 nan 0.000 0.490 417 V N 6.706 126.767 119.914 0.245 0.000 2.415 417 V HA 0.308 4.428 4.120 -0.000 0.000 0.267 417 V C 0.452 176.764 176.094 0.363 0.000 1.042 417 V CA -0.215 62.310 62.300 0.374 0.000 1.000 417 V CB 0.222 32.216 31.823 0.285 0.000 1.015 417 V HN 0.956 nan 8.190 nan 0.000 0.478 418 S N 3.380 119.358 115.700 0.464 0.000 2.568 418 S HA 0.642 5.112 4.470 -0.000 0.000 0.302 418 S C -0.472 174.280 174.600 0.252 0.000 1.082 418 S CA -1.095 57.270 58.200 0.275 0.000 1.009 418 S CB 1.768 65.081 63.200 0.188 0.000 1.069 418 S HN 0.672 nan 8.310 nan 0.000 0.500 419 E N 1.362 121.667 120.200 0.175 0.000 2.425 419 E HA 0.125 4.475 4.350 -0.000 0.000 0.258 419 E C -0.244 176.413 176.600 0.094 0.000 1.151 419 E CA -0.374 56.112 56.400 0.144 0.000 0.958 419 E CB 0.080 29.844 29.700 0.107 0.000 0.968 419 E HN 0.647 nan 8.360 nan 0.000 0.451 420 N N 0.644 119.396 118.700 0.087 0.000 2.705 420 N HA -0.152 4.588 4.740 -0.000 0.000 0.255 420 N C -1.279 174.218 175.510 -0.021 0.000 1.008 420 N CA 1.142 54.227 53.050 0.058 0.000 0.742 420 N CB -1.243 37.276 38.487 0.054 0.000 0.906 420 N HN 0.335 nan 8.380 nan 0.000 0.541 421 T N -0.654 113.861 114.554 -0.065 0.000 2.912 421 T HA 0.507 4.857 4.350 -0.000 0.000 0.299 421 T C -0.095 174.362 174.700 -0.405 0.000 1.052 421 T CA -0.500 61.421 62.100 -0.299 0.000 0.996 421 T CB 2.819 71.415 68.868 -0.453 0.000 1.070 421 T HN -0.108 nan 8.240 nan 0.000 0.465 422 V N 3.438 123.019 119.914 -0.555 0.000 2.384 422 V HA 0.505 4.625 4.120 -0.000 0.000 0.287 422 V C -1.058 174.721 176.094 -0.524 0.000 1.020 422 V CA -0.736 61.264 62.300 -0.499 0.000 0.850 422 V CB 0.689 32.084 31.823 -0.713 0.000 0.987 422 V HN 0.804 nan 8.190 nan 0.000 0.436 423 F N 5.581 125.525 119.950 -0.009 0.000 2.361 423 F HA 0.535 5.062 4.527 -0.000 0.000 0.364 423 F C 0.137 175.914 175.800 -0.039 0.000 1.120 423 F CA -0.519 57.445 58.000 -0.060 0.000 1.102 423 F CB 1.018 40.026 39.000 0.014 0.000 1.183 423 F HN 0.207 nan 8.300 nan 0.000 0.476 424 L N 4.757 125.967 121.223 -0.021 0.000 2.262 424 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 424 L C -0.830 176.015 176.870 -0.042 0.000 1.035 424 L CA -0.470 54.365 54.840 -0.009 0.000 0.820 424 L CB 0.420 42.445 42.059 -0.056 0.000 1.204 424 L HN 0.461 nan 8.230 nan 0.000 0.424 425 F N 3.359 123.323 119.950 0.023 0.000 2.368 425 F HA 0.281 4.808 4.527 -0.000 0.000 0.362 425 F C 0.249 176.093 175.800 0.075 0.000 1.137 425 F CA -0.427 57.596 58.000 0.037 0.000 1.161 425 F CB 0.995 40.002 39.000 0.012 0.000 1.265 425 F HN 0.085 nan 8.300 nan 0.000 0.530 426 V N 3.192 123.252 119.914 0.242 0.000 2.394 426 V HA 0.918 5.038 4.120 -0.000 0.000 0.282 426 V C 0.312 176.635 176.094 0.381 0.000 1.031 426 V CA -0.574 61.902 62.300 0.293 0.000 0.881 426 V CB 0.882 32.866 31.823 0.268 0.000 0.982 426 V HN 0.908 nan 8.190 nan 0.000 0.451 427 G N 3.058 112.038 108.800 0.301 0.000 2.358 427 G HA2 0.490 4.450 3.960 -0.000 0.000 0.303 427 G HA3 0.490 4.450 3.960 -0.000 0.000 0.303 427 G C 0.008 174.931 174.900 0.039 0.000 1.537 427 G CA -0.012 45.218 45.100 0.216 0.000 0.928 427 G HN 0.917 nan 8.290 nan 0.000 0.656 428 A N -0.433 122.256 122.820 -0.218 0.000 2.178 428 A HA 0.616 4.936 4.320 -0.000 0.000 0.211 428 A C 1.669 178.975 177.584 -0.464 0.000 1.157 428 A CA 2.161 53.760 52.037 -0.730 0.000 0.780 428 A CB -0.341 17.911 19.000 -1.247 0.000 0.828 428 A HN 1.839 nan 8.150 nan 0.000 0.476 429 G N -1.023 107.529 108.800 -0.413 0.000 3.022 429 G HA2 0.263 4.223 3.960 -0.000 0.000 0.157 429 G HA3 0.263 4.223 3.960 -0.000 0.000 0.157 429 G C 0.390 174.999 174.900 -0.486 0.000 1.468 429 G CA 0.456 44.998 45.100 -0.930 0.000 1.058 429 G HN 0.061 nan 8.290 nan 0.000 0.581 430 D N -0.328 119.822 120.400 -0.417 0.000 2.172 430 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 430 D C 2.256 178.645 176.300 0.149 0.000 0.999 430 D CA 0.656 54.761 54.000 0.176 0.000 0.856 430 D CB -0.140 40.871 40.800 0.352 0.000 0.934 430 D HN 0.253 nan 8.370 nan 0.000 0.453 431 I N 0.503 121.106 120.570 0.054 0.000 2.290 431 I HA -0.327 3.843 4.170 -0.000 0.000 0.253 431 I C 2.177 178.303 176.117 0.015 0.000 1.112 431 I CA 0.726 62.082 61.300 0.093 0.000 1.377 431 I CB -0.003 38.074 38.000 0.128 0.000 1.060 431 I HN -0.039 nan 8.210 nan 0.000 0.428 432 I N 0.213 120.708 120.570 -0.125 0.000 2.399 432 I HA -0.347 3.823 4.170 -0.000 0.000 0.254 432 I C 1.772 177.657 176.117 -0.386 0.000 1.146 432 I CA 1.922 63.052 61.300 -0.284 0.000 1.412 432 I CB -0.409 37.358 38.000 -0.389 0.000 1.076 432 I HN 0.267 nan 8.210 nan 0.000 0.432 433 Y N -0.548 119.730 120.300 -0.037 0.000 2.337 433 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 433 Y C 2.646 178.493 175.900 -0.088 0.000 1.123 433 Y CA 1.038 59.109 58.100 -0.049 0.000 1.201 433 Y CB -0.649 37.804 38.460 -0.011 0.000 1.011 433 Y HN 0.076 nan 8.280 nan 0.000 0.545 434 S N -0.498 115.222 115.700 0.034 0.000 2.355 434 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 434 S C 2.249 176.661 174.600 -0.313 0.000 1.031 434 S CA 1.320 59.509 58.200 -0.018 0.000 0.993 434 S CB -0.690 62.586 63.200 0.125 0.000 0.859 434 S HN 0.493 nan 8.310 nan 0.000 0.453 435 S N 1.699 116.975 115.700 -0.707 0.000 2.372 435 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 435 S C 1.983 176.283 174.600 -0.500 0.000 1.044 435 S CA 1.448 58.913 58.200 -1.225 0.000 1.050 435 S CB -0.240 62.460 63.200 -0.834 0.000 0.901 435 S HN 0.463 nan 8.310 nan 0.000 0.447 436 R N 0.210 120.544 120.500 -0.277 0.000 2.075 436 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 436 R C 2.840 179.068 176.300 -0.120 0.000 1.126 436 R CA 1.416 57.423 56.100 -0.156 0.000 0.963 436 R CB -0.270 29.984 30.300 -0.077 0.000 0.858 436 R HN 0.393 nan 8.270 nan 0.000 0.435 437 R N -0.353 120.100 120.500 -0.077 0.000 2.096 437 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 437 R C 2.089 178.368 176.300 -0.034 0.000 1.127 437 R CA 1.291 57.367 56.100 -0.039 0.000 0.968 437 R CB -0.357 29.947 30.300 0.006 0.000 0.861 437 R HN 0.174 nan 8.270 nan 0.000 0.440 438 F N 1.206 121.030 119.950 -0.211 0.000 2.171 438 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 438 F C 1.978 177.657 175.800 -0.202 0.000 1.090 438 F CA 1.115 59.008 58.000 -0.178 0.000 1.293 438 F CB -0.266 38.629 39.000 -0.175 0.000 1.013 438 F HN -0.284 nan 8.300 nan 0.000 0.486 439 V N 0.425 120.143 119.914 -0.327 0.000 2.307 439 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 439 V C 2.263 178.088 176.094 -0.447 0.000 1.045 439 V CA 2.240 64.226 62.300 -0.523 0.000 1.024 439 V CB -0.687 30.913 31.823 -0.371 0.000 0.651 439 V HN 0.296 nan 8.190 nan 0.000 0.449 440 E N -0.062 119.974 120.200 -0.273 0.000 2.097 440 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 440 E C 2.389 178.861 176.600 -0.213 0.000 1.000 440 E CA 1.621 57.899 56.400 -0.204 0.000 0.804 440 E CB -0.270 29.355 29.700 -0.124 0.000 0.740 440 E HN 0.483 nan 8.360 nan 0.000 0.454 441 R N 0.243 120.611 120.500 -0.220 0.000 2.080 441 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 441 R C 2.306 178.438 176.300 -0.281 0.000 1.137 441 R CA 1.677 57.653 56.100 -0.205 0.000 0.943 441 R CB -0.552 29.656 30.300 -0.154 0.000 0.846 441 R HN 0.230 nan 8.270 nan 0.000 0.431 442 Y N 1.674 121.646 120.300 -0.546 0.000 2.081 442 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 442 Y C 2.439 178.101 175.900 -0.397 0.000 1.163 442 Y CA 2.483 60.253 58.100 -0.551 0.000 1.135 442 Y CB -0.270 37.698 38.460 -0.821 0.000 0.970 442 Y HN 0.270 nan 8.280 nan 0.000 0.498 443 Q N -0.478 119.166 119.800 -0.259 0.000 2.002 443 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 443 Q C 2.533 178.410 176.000 -0.204 0.000 0.988 443 Q CA 2.338 58.021 55.803 -0.200 0.000 0.843 443 Q CB -0.533 28.096 28.738 -0.183 0.000 0.908 443 Q HN 0.622 nan 8.270 nan 0.000 0.420 444 S N 0.247 115.834 115.700 -0.188 0.000 2.400 444 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 444 S C 2.085 176.579 174.600 -0.177 0.000 1.025 444 S CA 1.489 59.599 58.200 -0.150 0.000 0.993 444 S CB -0.413 62.712 63.200 -0.125 0.000 0.808 444 S HN 0.284 nan 8.310 nan 0.000 0.478 445 S N 1.292 116.844 115.700 -0.248 0.000 2.399 445 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 445 S C 0.925 175.360 174.600 -0.274 0.000 1.022 445 S CA 0.649 58.688 58.200 -0.269 0.000 0.983 445 S CB -0.345 62.638 63.200 -0.363 0.000 0.803 445 S HN 0.464 nan 8.310 nan 0.000 0.480 446 K N 0.000 120.211 120.400 -0.315 0.000 2.780 446 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 446 K CA 0.000 56.148 56.287 -0.231 0.000 0.838 446 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 446 K HN 0.000 nan 8.250 nan 0.000 0.543