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 3dwl_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATSQVLHILP KPSYEHAFNS QRTEFVTTTA TNQVELYEQD GNGWKHARTF DATA SEQUENCE SDHDKIVTCV DWAPKSNRIV TCSQDRNAYV YXXXXXXTWK QTLVLLRLNR DATA SEQUENCE AATFVRWSPN EDKFAVGSGA RVISVCYFXX XXXWWVSKHL KRPLRSTILS DATA SEQUENCE LDWHPNNVLL AAGCADRKAY VLSAYVRDVD XKPEASVWGS RLPFNTVCAE DATA SEQUENCE YPSGGWVHAV GFSPSGNALA YAGHDSSVTI AYPSAPEQPP RALITVKLSQ DATA SEQUENCE LPLRSLLWAN ESAIVAAGYN YSPILLQGNE XXXAHTRDLD AGTSKTSFTH DATA SEQUENCE TGNTGEGREE XXXXXXXXXX XXXXXXXXXX XXXXXSSLPT VHQNMIATLR DATA SEQUENCE PYAGTPGNIT AFTSSGTDGR VVLWTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.108 52.037 0.118 0.000 0.836 2 A CB 0.000 19.050 19.000 0.084 0.000 0.831 3 T N -0.256 114.333 114.554 0.058 0.000 2.879 3 T HA 0.824 5.174 4.350 0.000 0.000 0.290 3 T C -0.404 174.218 174.700 -0.130 0.000 0.993 3 T CA 0.497 62.579 62.100 -0.030 0.000 0.975 3 T CB 1.072 69.913 68.868 -0.045 0.000 0.981 3 T HN 1.562 nan 8.240 nan 0.000 0.439 4 S N 2.284 117.830 115.700 -0.256 0.000 2.707 4 S HA 0.698 5.169 4.470 0.000 0.000 0.312 4 S C -0.259 174.026 174.600 -0.525 0.000 1.116 4 S CA -0.573 57.260 58.200 -0.611 0.000 1.078 4 S CB 0.721 63.396 63.200 -0.876 0.000 0.997 4 S HN 0.856 nan 8.310 nan 0.000 0.477 5 Q N 2.699 122.176 119.800 -0.540 0.000 2.333 5 Q HA 0.701 5.041 4.340 0.000 0.000 0.268 5 Q C -0.716 175.037 176.000 -0.410 0.000 1.007 5 Q CA -0.805 54.767 55.803 -0.385 0.000 0.810 5 Q CB 1.331 29.901 28.738 -0.279 0.000 1.264 5 Q HN 0.799 nan 8.270 nan 0.000 0.452 6 V N 5.784 125.501 119.914 -0.329 0.000 2.446 6 V HA 0.066 4.186 4.120 0.000 0.000 0.276 6 V C 0.676 176.669 176.094 -0.168 0.000 1.030 6 V CA 0.458 62.591 62.300 -0.279 0.000 1.033 6 V CB 0.152 31.834 31.823 -0.234 0.000 0.993 6 V HN 1.016 nan 8.190 nan 0.000 0.477 7 L N 3.539 124.668 121.223 -0.158 0.000 2.034 7 L HA 0.328 4.668 4.340 0.000 0.000 0.203 7 L C 1.362 178.290 176.870 0.097 0.000 1.074 7 L CA 1.617 56.471 54.840 0.022 0.000 0.748 7 L CB -0.541 41.488 42.059 -0.051 0.000 0.905 7 L HN 0.958 nan 8.230 nan 0.000 0.439 8 H N -1.555 117.468 119.070 -0.078 0.000 3.038 8 H HA 0.703 5.259 4.556 0.000 0.000 0.362 8 H C -0.681 174.585 175.328 -0.102 0.000 1.167 8 H CA -0.371 55.651 56.048 -0.044 0.000 1.197 8 H CB 0.725 30.466 29.762 -0.034 0.000 1.840 8 H HN 0.073 nan 8.280 nan 0.000 0.540 9 I N 1.869 122.399 120.570 -0.066 0.000 2.291 9 I HA 0.802 4.972 4.170 0.000 0.000 0.292 9 I C 1.025 177.117 176.117 -0.043 0.000 1.064 9 I CA -0.250 61.016 61.300 -0.057 0.000 1.269 9 I CB -0.409 37.564 38.000 -0.045 0.000 1.418 9 I HN 1.510 nan 8.210 nan 0.000 0.485 10 L N 5.249 126.444 121.223 -0.048 0.000 2.417 10 L HA 0.841 5.181 4.340 0.000 0.000 0.268 10 L C 0.025 176.901 176.870 0.010 0.000 1.158 10 L CA -0.540 54.276 54.840 -0.039 0.000 0.819 10 L CB -0.440 41.590 42.059 -0.048 0.000 1.112 10 L HN 0.770 nan 8.230 nan 0.000 0.458 11 P HA 0.131 nan 4.420 nan 0.000 0.215 11 P C 0.590 177.907 177.300 0.029 0.000 1.157 11 P CA 2.698 65.821 63.100 0.038 0.000 0.868 11 P CB -0.091 31.640 31.700 0.052 0.000 0.788 12 K N -1.883 118.535 120.400 0.031 0.000 2.208 12 K HA 0.719 5.039 4.320 0.000 0.000 0.247 12 K C -2.226 174.387 176.600 0.022 0.000 0.953 12 K CA -1.084 55.216 56.287 0.022 0.000 0.837 12 K CB 0.110 32.619 32.500 0.015 0.000 1.131 12 K HN 0.418 nan 8.250 nan 0.000 0.431 13 P HA 0.421 nan 4.420 nan 0.000 0.256 13 P C 0.162 177.473 177.300 0.019 0.000 1.173 13 P CA 1.336 64.449 63.100 0.022 0.000 0.768 13 P CB -0.579 31.132 31.700 0.019 0.000 0.758 14 S N 1.243 116.959 115.700 0.027 0.000 2.422 14 S HA 0.604 5.074 4.470 0.000 0.000 0.308 14 S C 0.904 175.519 174.600 0.025 0.000 1.097 14 S CA 0.095 58.312 58.200 0.027 0.000 1.099 14 S CB 0.109 63.335 63.200 0.044 0.000 0.976 14 S HN 0.686 nan 8.310 nan 0.000 0.471 15 Y N -0.437 119.872 120.300 0.015 0.000 2.478 15 Y HA 0.638 5.188 4.550 0.000 0.000 0.261 15 Y C 0.820 176.737 175.900 0.029 0.000 1.127 15 Y CA 0.939 59.049 58.100 0.017 0.000 1.288 15 Y CB -0.860 37.608 38.460 0.015 0.000 1.084 15 Y HN 1.224 nan 8.280 nan 0.000 0.530 16 E N -0.743 119.473 120.200 0.028 0.000 2.499 16 E HA 0.497 4.847 4.350 0.000 0.000 0.327 16 E C -0.647 175.989 176.600 0.060 0.000 0.929 16 E CA -0.128 56.296 56.400 0.039 0.000 0.788 16 E CB -1.432 28.263 29.700 -0.010 0.000 1.452 16 E HN 1.748 nan 8.360 nan 0.000 0.387 17 H N -0.030 119.105 119.070 0.108 0.000 2.790 17 H HA 0.836 5.392 4.556 0.000 0.000 0.358 17 H C 0.541 175.967 175.328 0.162 0.000 1.103 17 H CA 0.010 56.145 56.048 0.145 0.000 1.426 17 H CB 1.375 31.248 29.762 0.185 0.000 1.424 17 H HN 1.926 nan 8.280 nan 0.000 0.599 18 A N 2.369 125.273 122.820 0.140 0.000 2.547 18 A HA 0.553 4.873 4.320 0.000 0.000 0.279 18 A C -1.161 176.497 177.584 0.125 0.000 1.088 18 A CA -0.532 51.636 52.037 0.219 0.000 0.796 18 A CB 0.315 19.476 19.000 0.269 0.000 1.308 18 A HN 0.635 nan 8.150 nan 0.000 0.415 19 F N 2.686 122.692 119.950 0.094 0.000 2.378 19 F HA 0.376 4.903 4.527 0.000 0.000 0.325 19 F C 1.421 176.909 175.800 -0.520 0.000 1.097 19 F CA -0.137 57.796 58.000 -0.112 0.000 1.079 19 F CB 1.160 40.157 39.000 -0.005 0.000 1.240 19 F HN 0.763 nan 8.300 nan 0.000 0.519 20 N N 0.713 118.964 118.700 -0.748 0.000 2.328 20 N HA 0.137 4.877 4.740 0.000 0.000 0.277 20 N C 0.997 176.299 175.510 -0.346 0.000 1.286 20 N CA 0.400 52.770 53.050 -1.132 0.000 0.949 20 N CB -0.361 37.514 38.487 -1.021 0.000 1.136 20 N HN 0.723 nan 8.380 nan 0.000 0.550 21 S N -0.459 115.138 115.700 -0.171 0.000 2.351 21 S HA -0.230 4.240 4.470 0.000 0.000 0.220 21 S C 1.644 176.205 174.600 -0.066 0.000 1.035 21 S CA 2.002 60.175 58.200 -0.045 0.000 1.031 21 S CB -0.791 62.427 63.200 0.029 0.000 0.928 21 S HN 0.772 nan 8.310 nan 0.000 0.433 22 Q N -0.249 119.521 119.800 -0.049 0.000 2.320 22 Q HA 0.134 4.475 4.340 0.000 0.000 0.201 22 Q C -0.636 175.325 176.000 -0.066 0.000 0.910 22 Q CA -0.203 55.568 55.803 -0.053 0.000 0.946 22 Q CB 0.235 28.967 28.738 -0.010 0.000 1.062 22 Q HN 0.498 nan 8.270 nan 0.000 0.503 23 R N 0.779 121.246 120.500 -0.054 0.000 3.209 23 R HA -0.128 4.212 4.340 0.000 0.000 0.252 23 R C 0.230 176.706 176.300 0.293 0.000 0.958 23 R CA 1.244 57.378 56.100 0.057 0.000 0.651 23 R CB -3.101 26.958 30.300 -0.401 0.000 1.142 23 R HN 0.645 nan 8.270 nan 0.000 0.441 24 T N -4.697 110.035 114.554 0.296 0.000 2.975 24 T HA 0.330 4.681 4.350 0.000 0.000 0.257 24 T C 0.539 175.564 174.700 0.541 0.000 1.003 24 T CA 0.684 62.995 62.100 0.351 0.000 0.932 24 T CB 0.775 69.746 68.868 0.172 0.000 1.087 24 T HN 0.645 nan 8.240 nan 0.000 0.512 25 E N 1.035 121.480 120.200 0.409 0.000 2.340 25 E HA 0.689 5.040 4.350 0.000 0.000 0.273 25 E C -1.278 175.331 176.600 0.014 0.000 0.891 25 E CA -1.351 55.239 56.400 0.317 0.000 0.757 25 E CB 1.733 31.561 29.700 0.214 0.000 1.231 25 E HN 0.610 nan 8.360 nan 0.000 0.439 26 F N -0.378 119.392 119.950 -0.299 0.000 2.619 26 F HA 0.784 5.311 4.527 0.000 0.000 0.308 26 F C -0.585 175.092 175.800 -0.204 0.000 1.097 26 F CA -1.279 56.350 58.000 -0.617 0.000 0.953 26 F CB 1.026 38.960 39.000 -1.776 0.000 1.287 26 F HN 0.670 nan 8.300 nan 0.000 0.446 27 V N 0.191 120.005 119.914 -0.167 0.000 2.881 27 V HA 0.976 5.096 4.120 0.000 0.000 0.316 27 V C -0.166 175.842 176.094 -0.143 0.000 1.070 27 V CA 0.268 62.443 62.300 -0.208 0.000 0.976 27 V CB 1.055 32.822 31.823 -0.093 0.000 1.038 27 V HN 1.332 nan 8.190 nan 0.000 0.446 28 T N -0.739 113.730 114.554 -0.143 0.000 2.529 28 T HA 0.722 5.072 4.350 0.000 0.000 0.224 28 T C 0.128 174.791 174.700 -0.062 0.000 0.791 28 T CA 0.060 62.133 62.100 -0.045 0.000 1.241 28 T CB 1.289 70.158 68.868 0.002 0.000 1.554 28 T HN 1.554 nan 8.240 nan 0.000 0.491 29 T N 0.632 115.164 114.554 -0.037 0.000 3.172 29 T HA 0.465 4.815 4.350 0.000 0.000 0.320 29 T C 0.033 174.715 174.700 -0.030 0.000 1.085 29 T CA -0.057 62.012 62.100 -0.051 0.000 1.052 29 T CB 1.276 70.113 68.868 -0.052 0.000 1.107 29 T HN 0.943 nan 8.240 nan 0.000 0.458 30 T N 1.823 116.353 114.554 -0.041 0.000 3.312 30 T HA 0.485 4.835 4.350 0.000 0.000 0.251 30 T C 1.569 176.255 174.700 -0.024 0.000 1.012 30 T CA 0.182 62.268 62.100 -0.024 0.000 0.925 30 T CB -0.689 68.161 68.868 -0.030 0.000 1.049 30 T HN 1.840 nan 8.240 nan 0.000 0.583 31 A N -0.357 122.447 122.820 -0.027 0.000 2.744 31 A HA -0.166 4.154 4.320 0.000 0.000 0.300 31 A C 0.830 178.396 177.584 -0.030 0.000 1.512 31 A CA 1.485 53.507 52.037 -0.025 0.000 0.851 31 A CB -2.370 16.625 19.000 -0.009 0.000 0.987 31 A HN 0.803 nan 8.150 nan 0.000 0.507 32 T N -1.894 112.634 114.554 -0.042 0.000 2.618 32 T HA 0.478 4.828 4.350 0.000 0.000 0.286 32 T C 1.434 176.097 174.700 -0.062 0.000 1.027 32 T CA 0.158 62.233 62.100 -0.042 0.000 1.063 32 T CB 0.364 69.214 68.868 -0.030 0.000 1.440 32 T HN 0.572 nan 8.240 nan 0.000 0.505 33 N N 0.389 119.061 118.700 -0.047 0.000 2.453 33 N HA -0.039 4.701 4.740 0.000 0.000 0.183 33 N C 0.395 175.878 175.510 -0.045 0.000 1.041 33 N CA 0.540 53.565 53.050 -0.042 0.000 0.900 33 N CB -0.157 38.331 38.487 0.002 0.000 0.961 33 N HN 0.426 nan 8.380 nan 0.000 0.443 34 Q N 0.324 120.087 119.800 -0.061 0.000 2.260 34 Q HA 0.513 4.853 4.340 0.000 0.000 0.242 34 Q C -0.829 175.105 176.000 -0.110 0.000 0.932 34 Q CA -0.400 55.353 55.803 -0.084 0.000 0.891 34 Q CB 2.135 30.822 28.738 -0.085 0.000 1.222 34 Q HN -0.041 nan 8.270 nan 0.000 0.453 35 V N 2.124 121.945 119.914 -0.155 0.000 2.588 35 V HA 0.319 4.439 4.120 0.000 0.000 0.304 35 V C -0.534 175.404 176.094 -0.259 0.000 1.042 35 V CA -0.951 61.231 62.300 -0.197 0.000 0.877 35 V CB 1.836 33.515 31.823 -0.239 0.000 0.996 35 V HN 0.660 nan 8.190 nan 0.000 0.425 36 E N 2.989 123.042 120.200 -0.246 0.000 2.313 36 E HA 0.728 5.078 4.350 0.000 0.000 0.272 36 E C -0.346 175.980 176.600 -0.457 0.000 1.038 36 E CA -0.214 55.972 56.400 -0.357 0.000 0.863 36 E CB 1.766 31.322 29.700 -0.239 0.000 1.060 36 E HN 0.728 nan 8.360 nan 0.000 0.402 37 L N 2.998 123.861 121.223 -0.599 0.000 2.381 37 L HA 0.625 4.965 4.340 0.000 0.000 0.274 37 L C -1.130 175.387 176.870 -0.588 0.000 0.988 37 L CA -0.919 53.622 54.840 -0.499 0.000 0.824 37 L CB 0.674 42.486 42.059 -0.412 0.000 1.263 37 L HN 0.493 nan 8.230 nan 0.000 0.410 38 Y N 0.778 120.830 120.300 -0.414 0.000 2.376 38 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 38 Y C 0.673 176.708 175.900 0.225 0.000 0.965 38 Y CA -0.213 57.787 58.100 -0.167 0.000 1.078 38 Y CB 1.715 39.955 38.460 -0.367 0.000 1.193 38 Y HN 0.936 nan 8.280 nan 0.000 0.452 39 E N 0.506 120.976 120.200 0.450 0.000 2.222 39 E HA 0.667 5.017 4.350 0.000 0.000 0.272 39 E C -0.396 176.470 176.600 0.443 0.000 0.982 39 E CA -0.695 55.977 56.400 0.453 0.000 0.842 39 E CB 0.838 30.689 29.700 0.252 0.000 1.144 39 E HN 0.728 nan 8.360 nan 0.000 0.397 40 Q N 1.537 121.420 119.800 0.138 0.000 2.348 40 Q HA 0.353 4.693 4.340 0.000 0.000 0.251 40 Q C -0.462 175.436 176.000 -0.169 0.000 1.113 40 Q CA 0.025 55.605 55.803 -0.372 0.000 0.902 40 Q CB -0.089 28.250 28.738 -0.666 0.000 1.333 40 Q HN 0.616 nan 8.270 nan 0.000 0.457 41 D N 1.747 122.080 120.400 -0.112 0.000 2.344 41 D HA 0.559 5.199 4.640 0.000 0.000 0.239 41 D C 0.923 177.167 176.300 -0.094 0.000 1.064 41 D CA 0.944 54.910 54.000 -0.056 0.000 0.829 41 D CB 1.130 41.945 40.800 0.025 0.000 1.129 41 D HN 0.880 nan 8.370 nan 0.000 0.506 42 G N 4.995 113.740 108.800 -0.092 0.000 2.550 42 G HA2 -0.372 3.588 3.960 0.000 0.000 0.277 42 G HA3 -0.372 3.588 3.960 0.000 0.000 0.277 42 G C 0.864 175.678 174.900 -0.144 0.000 1.190 42 G CA 0.528 45.574 45.100 -0.090 0.000 0.971 42 G HN 0.588 nan 8.290 nan 0.000 0.559 43 N N 1.048 119.675 118.700 -0.122 0.000 2.368 43 N HA 0.331 5.071 4.740 0.000 0.000 0.176 43 N C 1.606 176.996 175.510 -0.199 0.000 1.021 43 N CA 1.393 54.356 53.050 -0.144 0.000 0.888 43 N CB -0.008 38.427 38.487 -0.086 0.000 0.995 43 N HN 0.832 nan 8.380 nan 0.000 0.437 44 G N -0.913 107.800 108.800 -0.145 0.000 2.630 44 G HA2 0.448 4.408 3.960 0.000 0.000 0.223 44 G HA3 0.448 4.408 3.960 0.000 0.000 0.223 44 G C -1.085 173.670 174.900 -0.241 0.000 1.434 44 G CA -0.483 44.572 45.100 -0.075 0.000 1.057 44 G HN 0.121 nan 8.290 nan 0.000 0.570 45 W N -2.447 118.904 121.300 0.085 0.000 2.975 45 W HA 0.697 5.357 4.660 0.000 0.000 0.342 45 W C 0.193 176.827 176.519 0.192 0.000 1.168 45 W CA -0.323 57.124 57.345 0.169 0.000 1.141 45 W CB 1.538 31.149 29.460 0.252 0.000 1.445 45 W HN 0.761 nan 8.180 nan 0.000 0.560 46 K N -1.091 119.619 120.400 0.517 0.000 2.512 46 K HA 0.764 5.084 4.320 0.000 0.000 0.263 46 K C -0.592 176.220 176.600 0.354 0.000 0.966 46 K CA -0.405 56.109 56.287 0.379 0.000 0.851 46 K CB -0.301 32.319 32.500 0.200 0.000 1.395 46 K HN 1.233 nan 8.250 nan 0.000 0.440 47 H N -0.912 118.240 119.070 0.136 0.000 2.790 47 H HA 0.703 5.259 4.556 0.000 0.000 0.358 47 H C 1.083 176.325 175.328 -0.145 0.000 1.103 47 H CA 0.714 56.635 56.048 -0.212 0.000 1.426 47 H CB 1.230 30.891 29.762 -0.169 0.000 1.424 47 H HN 1.343 nan 8.280 nan 0.000 0.599 48 A N 1.139 123.811 122.820 -0.246 0.000 1.878 48 A HA 0.507 4.827 4.320 0.000 0.000 0.201 48 A C 2.201 179.711 177.584 -0.123 0.000 1.831 48 A CA 1.584 53.552 52.037 -0.116 0.000 1.050 48 A CB -0.713 18.254 19.000 -0.054 0.000 1.063 48 A HN 1.140 nan 8.150 nan 0.000 0.588 49 R N -0.406 119.967 120.500 -0.213 0.000 2.107 49 R HA 0.471 4.811 4.340 0.000 0.000 0.195 49 R C 1.242 177.413 176.300 -0.215 0.000 1.214 49 R CA 2.353 58.336 56.100 -0.195 0.000 1.129 49 R CB -1.418 28.705 30.300 -0.295 0.000 1.045 49 R HN 2.039 nan 8.270 nan 0.000 0.489 50 T N -3.299 111.079 114.554 -0.294 0.000 0.915 50 T HA 0.079 4.429 4.350 0.000 0.000 0.734 50 T C -0.194 174.374 174.700 -0.219 0.000 0.985 50 T CA 0.429 62.377 62.100 -0.252 0.000 3.878 50 T CB -2.676 66.081 68.868 -0.186 0.000 2.195 50 T HN 1.814 nan 8.240 nan 0.000 0.387 51 F N 2.946 122.741 119.950 -0.258 0.000 2.350 51 F HA 0.738 5.265 4.527 0.000 0.000 0.365 51 F C 1.329 177.043 175.800 -0.142 0.000 1.122 51 F CA -0.618 57.252 58.000 -0.216 0.000 1.139 51 F CB 0.836 39.624 39.000 -0.353 0.000 1.220 51 F HN 0.921 nan 8.300 nan 0.000 0.499 52 S N 0.500 116.135 115.700 -0.109 0.000 2.406 52 S HA -0.011 4.459 4.470 0.000 0.000 0.224 52 S C 0.647 175.190 174.600 -0.095 0.000 1.030 52 S CA 0.731 58.882 58.200 -0.082 0.000 0.958 52 S CB -0.381 62.784 63.200 -0.059 0.000 0.811 52 S HN 0.890 nan 8.310 nan 0.000 0.489 53 D N 2.618 122.911 120.400 -0.180 0.000 2.570 53 D HA -0.025 4.615 4.640 0.000 0.000 0.243 53 D C -0.098 175.943 176.300 -0.431 0.000 1.171 53 D CA 0.920 54.731 54.000 -0.316 0.000 0.879 53 D CB -0.032 40.476 40.800 -0.487 0.000 1.143 53 D HN 0.277 nan 8.370 nan 0.000 0.511 54 H N 0.783 119.773 119.070 -0.134 0.000 2.818 54 H HA -0.031 4.526 4.556 0.000 0.000 0.236 54 H C -0.373 174.960 175.328 0.008 0.000 1.257 54 H CA -0.584 55.454 56.048 -0.017 0.000 1.669 54 H CB 0.375 30.100 29.762 -0.061 0.000 1.741 54 H HN 0.424 nan 8.280 nan 0.000 0.455 55 D N 1.156 121.689 120.400 0.221 0.000 2.652 55 D HA 0.057 4.697 4.640 0.000 0.000 0.261 55 D C 1.439 177.776 176.300 0.063 0.000 1.024 55 D CA 1.147 55.213 54.000 0.111 0.000 0.958 55 D CB 0.914 41.776 40.800 0.103 0.000 1.113 55 D HN 0.534 nan 8.370 nan 0.000 0.471 56 K N 1.422 121.850 120.400 0.048 0.000 2.711 56 K HA 0.509 4.829 4.320 0.000 0.000 0.305 56 K C 0.658 177.229 176.600 -0.047 0.000 0.974 56 K CA -0.182 56.105 56.287 -0.001 0.000 1.394 56 K CB -0.923 31.576 32.500 -0.002 0.000 1.670 56 K HN 0.150 nan 8.250 nan 0.000 0.748 57 I N 0.268 120.798 120.570 -0.068 0.000 2.321 57 I HA 0.454 4.624 4.170 0.000 0.000 0.291 57 I C -0.194 175.838 176.117 -0.142 0.000 0.998 57 I CA -1.239 60.008 61.300 -0.087 0.000 1.227 57 I CB 1.489 39.458 38.000 -0.051 0.000 1.368 57 I HN 0.152 nan 8.210 nan 0.000 0.466 58 V N 5.988 125.792 119.914 -0.183 0.000 2.585 58 V HA 0.060 4.180 4.120 0.000 0.000 0.296 58 V C 1.033 177.048 176.094 -0.131 0.000 1.035 58 V CA 0.334 62.498 62.300 -0.226 0.000 1.084 58 V CB 0.753 32.446 31.823 -0.216 0.000 0.953 58 V HN 1.025 nan 8.190 nan 0.000 0.483 59 T N 2.823 117.306 114.554 -0.119 0.000 3.074 59 T HA 0.102 4.452 4.350 0.000 0.000 0.182 59 T C 0.620 175.274 174.700 -0.077 0.000 0.747 59 T CA 0.025 62.087 62.100 -0.064 0.000 1.884 59 T CB 0.131 68.983 68.868 -0.027 0.000 2.388 59 T HN 0.634 nan 8.240 nan 0.000 0.421 60 C N 2.335 121.572 119.300 -0.105 0.000 2.466 60 C HA 0.751 5.211 4.460 0.000 0.000 0.379 60 C C -0.313 174.554 174.990 -0.205 0.000 1.251 60 C CA -0.287 58.607 59.018 -0.208 0.000 2.263 60 C CB -0.369 27.103 27.740 -0.446 0.000 2.511 60 C HN 0.468 nan 8.230 nan 0.000 0.573 61 V N 4.929 124.728 119.914 -0.192 0.000 2.925 61 V HA 0.588 4.708 4.120 0.000 0.000 0.311 61 V C -0.845 175.185 176.094 -0.106 0.000 1.104 61 V CA -0.456 61.755 62.300 -0.148 0.000 0.954 61 V CB 2.056 33.821 31.823 -0.097 0.000 1.022 61 V HN 0.889 nan 8.190 nan 0.000 0.427 62 D N 1.330 121.681 120.400 -0.083 0.000 2.732 62 D HA 0.304 4.944 4.640 0.000 0.000 0.229 62 D C -1.916 174.617 176.300 0.389 0.000 1.152 62 D CA -0.359 53.707 54.000 0.110 0.000 0.854 62 D CB 2.764 43.559 40.800 -0.009 0.000 1.590 62 D HN 0.511 nan 8.370 nan 0.000 0.468 63 W N 3.295 124.802 121.300 0.345 0.000 2.411 63 W HA 0.649 5.309 4.660 0.000 0.000 0.317 63 W C -1.085 175.585 176.519 0.252 0.000 1.030 63 W CA -1.026 56.519 57.345 0.333 0.000 1.239 63 W CB 1.134 30.706 29.460 0.186 0.000 1.304 63 W HN 0.432 nan 8.180 nan 0.000 0.437 64 A N 9.518 132.482 122.820 0.240 0.000 2.404 64 A HA 0.312 4.632 4.320 0.000 0.000 0.273 64 A C -1.311 176.355 177.584 0.137 0.000 1.144 64 A CA -0.924 50.908 52.037 -0.341 0.000 0.806 64 A CB 0.349 18.567 19.000 -1.303 0.000 1.080 64 A HN 0.493 nan 8.150 nan 0.000 0.509 65 P HA -0.211 nan 4.420 nan 0.000 0.210 65 P C 1.655 179.010 177.300 0.091 0.000 1.185 65 P CA 2.720 65.887 63.100 0.112 0.000 0.924 65 P CB 0.095 31.829 31.700 0.056 0.000 0.786 66 K N -0.108 120.301 120.400 0.016 0.000 2.116 66 K HA 0.050 4.370 4.320 0.000 0.000 0.203 66 K C 2.304 178.907 176.600 0.005 0.000 1.052 66 K CA 1.798 58.092 56.287 0.012 0.000 0.952 66 K CB -1.576 30.918 32.500 -0.010 0.000 0.729 66 K HN 0.158 nan 8.250 nan 0.000 0.446 67 S N 0.583 116.248 115.700 -0.058 0.000 2.428 67 S HA -0.108 4.362 4.470 0.000 0.000 0.230 67 S C 1.216 175.815 174.600 -0.000 0.000 1.014 67 S CA 0.585 58.742 58.200 -0.073 0.000 0.957 67 S CB -0.186 62.890 63.200 -0.206 0.000 0.784 67 S HN 0.721 nan 8.310 nan 0.000 0.499 68 N N -0.108 118.647 118.700 0.092 0.000 2.961 68 N HA -0.236 4.505 4.740 0.000 0.000 0.223 68 N C 0.362 175.888 175.510 0.026 0.000 0.866 68 N CA 0.909 54.135 53.050 0.294 0.000 1.030 68 N CB -1.115 37.552 38.487 0.301 0.000 1.037 68 N HN 0.548 nan 8.380 nan 0.000 0.608 69 R N 1.529 121.997 120.500 -0.052 0.000 2.590 69 R HA 0.544 4.884 4.340 0.000 0.000 0.274 69 R C 0.507 176.808 176.300 0.002 0.000 1.061 69 R CA 0.675 56.785 56.100 0.018 0.000 1.081 69 R CB -0.318 30.028 30.300 0.078 0.000 0.984 69 R HN 0.445 nan 8.270 nan 0.000 0.448 70 I N -1.278 119.320 120.570 0.047 0.000 2.797 70 I HA 0.825 4.995 4.170 0.000 0.000 0.307 70 I C -0.571 175.647 176.117 0.169 0.000 1.033 70 I CA -1.186 60.135 61.300 0.035 0.000 1.071 70 I CB 2.486 40.202 38.000 -0.474 0.000 1.255 70 I HN 0.426 nan 8.210 nan 0.000 0.445 71 V N 3.887 123.762 119.914 -0.065 0.000 2.577 71 V HA 0.598 4.718 4.120 0.000 0.000 0.303 71 V C -0.376 175.561 176.094 -0.262 0.000 1.042 71 V CA 0.148 62.224 62.300 -0.373 0.000 0.872 71 V CB 2.105 33.184 31.823 -1.241 0.000 0.998 71 V HN 0.983 nan 8.190 nan 0.000 0.423 72 T N 3.525 118.038 114.554 -0.068 0.000 2.912 72 T HA 0.433 4.783 4.350 0.000 0.000 0.326 72 T C -0.083 174.677 174.700 0.101 0.000 1.080 72 T CA -0.408 61.702 62.100 0.018 0.000 1.000 72 T CB 0.242 69.189 68.868 0.132 0.000 1.008 72 T HN 1.124 nan 8.240 nan 0.000 0.473 73 C N 2.123 121.399 119.300 -0.039 0.000 2.459 73 C HA 0.917 5.377 4.460 0.000 0.000 0.374 73 C C 0.499 175.441 174.990 -0.080 0.000 1.241 73 C CA -0.371 58.644 59.018 -0.004 0.000 2.352 73 C CB 0.513 28.235 27.740 -0.030 0.000 2.490 73 C HN 1.028 nan 8.230 nan 0.000 0.583 74 S N 0.515 116.164 115.700 -0.084 0.000 2.705 74 S HA 0.399 4.869 4.470 0.000 0.000 0.280 74 S C 0.023 174.579 174.600 -0.074 0.000 1.174 74 S CA -0.534 57.550 58.200 -0.193 0.000 0.823 74 S CB 1.525 64.382 63.200 -0.571 0.000 1.162 74 S HN 0.865 nan 8.310 nan 0.000 0.487 75 Q N 0.581 120.335 119.800 -0.076 0.000 2.408 75 Q HA 0.026 4.366 4.340 0.000 0.000 0.214 75 Q C -0.345 175.657 176.000 0.002 0.000 0.957 75 Q CA 0.427 56.214 55.803 -0.028 0.000 0.965 75 Q CB -0.282 28.438 28.738 -0.030 0.000 0.991 75 Q HN 0.478 nan 8.270 nan 0.000 0.505 76 D N 0.258 120.674 120.400 0.025 0.000 2.349 76 D HA 0.038 4.678 4.640 0.000 0.000 0.215 76 D C 0.248 176.603 176.300 0.092 0.000 1.016 76 D CA 0.086 54.146 54.000 0.100 0.000 0.870 76 D CB 0.324 41.278 40.800 0.256 0.000 0.917 76 D HN 0.136 nan 8.370 nan 0.000 0.524 77 R N -1.036 119.504 120.500 0.066 0.000 3.840 77 R HA -0.159 4.181 4.340 0.000 0.000 0.464 77 R C -0.243 176.099 176.300 0.069 0.000 0.986 77 R CA 1.203 57.339 56.100 0.059 0.000 1.305 77 R CB -2.279 28.054 30.300 0.054 0.000 1.950 77 R HN 0.462 nan 8.270 nan 0.000 0.526 78 N N -0.654 118.102 118.700 0.094 0.000 2.774 78 N HA 0.753 5.493 4.740 0.000 0.000 0.264 78 N C -0.974 174.609 175.510 0.121 0.000 1.415 78 N CA -0.564 52.527 53.050 0.069 0.000 0.815 78 N CB 1.879 40.369 38.487 0.006 0.000 1.514 78 N HN 0.029 nan 8.380 nan 0.000 0.523 79 A N -0.177 122.654 122.820 0.019 0.000 2.347 79 A HA 0.750 5.070 4.320 0.000 0.000 0.301 79 A C -1.832 175.663 177.584 -0.149 0.000 1.163 79 A CA -0.540 51.517 52.037 0.034 0.000 0.860 79 A CB 0.915 19.890 19.000 -0.042 0.000 1.367 79 A HN 0.666 nan 8.150 nan 0.000 0.461 80 Y N -1.381 118.823 120.300 -0.160 0.000 2.457 80 Y HA 0.508 5.059 4.550 0.000 0.000 0.343 80 Y C -0.459 175.240 175.900 -0.334 0.000 0.994 80 Y CA -0.490 57.435 58.100 -0.292 0.000 1.031 80 Y CB 2.577 40.858 38.460 -0.299 0.000 1.246 80 Y HN 0.436 nan 8.280 nan 0.000 0.449 81 V N 4.298 124.034 119.914 -0.296 0.000 2.513 81 V HA 0.466 4.586 4.120 0.000 0.000 0.299 81 V C -0.952 175.032 176.094 -0.183 0.000 1.035 81 V CA -1.055 61.133 62.300 -0.186 0.000 0.889 81 V CB 1.184 32.877 31.823 -0.217 0.000 0.988 81 V HN 0.669 nan 8.190 nan 0.000 0.440 90 W N 3.027 124.351 121.300 0.041 0.000 2.529 90 W HA 0.708 5.368 4.660 0.000 0.000 0.321 90 W C -0.256 176.319 176.519 0.093 0.000 1.047 90 W CA -0.625 56.764 57.345 0.073 0.000 1.216 90 W CB 1.027 30.538 29.460 0.085 0.000 1.357 90 W HN -0.080 nan 8.180 nan 0.000 0.489 91 K N 2.821 123.372 120.400 0.252 0.000 2.183 91 K HA 0.335 4.655 4.320 0.000 0.000 0.274 91 K C -0.454 176.229 176.600 0.138 0.000 1.009 91 K CA -0.776 55.608 56.287 0.161 0.000 0.888 91 K CB 1.442 33.991 32.500 0.082 0.000 1.078 91 K HN 0.403 nan 8.250 nan 0.000 0.459 92 Q N 0.601 120.414 119.800 0.022 0.000 2.306 92 Q HA 0.546 4.886 4.340 0.000 0.000 0.265 92 Q C -0.600 175.344 176.000 -0.092 0.000 1.022 92 Q CA -0.818 54.849 55.803 -0.226 0.000 0.853 92 Q CB 1.419 29.918 28.738 -0.398 0.000 1.327 92 Q HN 0.618 nan 8.270 nan 0.000 0.449 93 T N 1.291 115.758 114.554 -0.145 0.000 2.815 93 T HA 0.513 4.863 4.350 0.000 0.000 0.289 93 T C -0.950 173.590 174.700 -0.267 0.000 1.000 93 T CA -0.855 61.198 62.100 -0.077 0.000 0.958 93 T CB 0.387 69.288 68.868 0.056 0.000 0.944 93 T HN 0.629 nan 8.240 nan 0.000 0.442 94 L N 4.880 125.888 121.223 -0.358 0.000 2.418 94 L HA 0.563 4.904 4.340 0.000 0.000 0.274 94 L C -0.561 176.062 176.870 -0.411 0.000 1.135 94 L CA -0.086 54.293 54.840 -0.768 0.000 0.870 94 L CB 0.637 42.316 42.059 -0.634 0.000 1.154 94 L HN 0.376 nan 8.230 nan 0.000 0.462 95 V N 6.696 126.337 119.914 -0.456 0.000 2.311 95 V HA 0.349 4.469 4.120 0.000 0.000 0.275 95 V C 0.622 176.633 176.094 -0.138 0.000 1.022 95 V CA -0.337 61.813 62.300 -0.249 0.000 0.830 95 V CB 0.992 32.600 31.823 -0.359 0.000 1.012 95 V HN 0.804 nan 8.190 nan 0.000 0.452 96 L N 6.922 128.126 121.223 -0.031 0.000 2.536 96 L HA 0.540 4.881 4.340 0.000 0.000 0.282 96 L C 0.024 176.925 176.870 0.053 0.000 1.147 96 L CA 0.296 55.145 54.840 0.016 0.000 0.936 96 L CB -0.907 41.192 42.059 0.067 0.000 1.279 96 L HN 0.716 nan 8.230 nan 0.000 0.461 97 L N 3.036 124.292 121.223 0.055 0.000 2.319 97 L HA 0.398 4.738 4.340 0.000 0.000 0.280 97 L C 1.596 178.562 176.870 0.160 0.000 1.099 97 L CA -0.330 54.584 54.840 0.123 0.000 0.828 97 L CB 0.658 42.770 42.059 0.088 0.000 1.150 97 L HN 0.747 nan 8.230 nan 0.000 0.442 98 R N 2.168 122.812 120.500 0.241 0.000 2.280 98 R HA -0.010 4.330 4.340 0.000 0.000 0.207 98 R C 0.115 176.526 176.300 0.185 0.000 1.043 98 R CA 0.177 56.341 56.100 0.106 0.000 1.006 98 R CB -0.477 29.720 30.300 -0.172 0.000 0.885 98 R HN 0.479 nan 8.270 nan 0.000 0.467 99 L N 0.323 121.736 121.223 0.316 0.000 2.514 99 L HA 0.032 4.372 4.340 0.000 0.000 0.280 99 L C 0.719 177.648 176.870 0.099 0.000 1.223 99 L CA 0.225 55.186 54.840 0.202 0.000 0.864 99 L CB 0.232 42.349 42.059 0.097 0.000 1.118 99 L HN 0.100 nan 8.230 nan 0.000 0.494 100 N N 0.201 118.943 118.700 0.071 0.000 2.236 100 N HA 0.138 4.878 4.740 0.000 0.000 0.196 100 N C -0.206 175.322 175.510 0.030 0.000 1.114 100 N CA -0.508 52.569 53.050 0.045 0.000 0.859 100 N CB 0.391 38.899 38.487 0.035 0.000 0.982 100 N HN 0.606 nan 8.380 nan 0.000 0.493 101 R N 0.703 121.219 120.500 0.025 0.000 2.621 101 R HA 0.502 4.842 4.340 0.000 0.000 0.292 101 R C -0.745 175.560 176.300 0.008 0.000 0.969 101 R CA -0.949 55.158 56.100 0.011 0.000 0.887 101 R CB 1.696 31.996 30.300 -0.001 0.000 1.180 101 R HN 0.113 nan 8.270 nan 0.000 0.450 102 A N 1.896 124.719 122.820 0.004 0.000 2.615 102 A HA 0.137 4.457 4.320 0.000 0.000 0.240 102 A C 0.453 178.039 177.584 0.004 0.000 1.003 102 A CA 0.698 52.737 52.037 0.003 0.000 0.778 102 A CB -0.076 18.920 19.000 -0.007 0.000 0.907 102 A HN 0.821 nan 8.150 nan 0.000 0.507 103 A N 2.788 125.615 122.820 0.011 0.000 2.363 103 A HA 0.538 4.858 4.320 0.000 0.000 0.270 103 A C 1.276 178.872 177.584 0.021 0.000 1.121 103 A CA 0.303 52.350 52.037 0.017 0.000 0.800 103 A CB 0.062 19.077 19.000 0.024 0.000 1.052 103 A HN 1.525 nan 8.150 nan 0.000 0.493 104 T N -0.653 113.934 114.554 0.055 0.000 2.964 104 T HA 0.367 4.717 4.350 0.000 0.000 0.249 104 T C -0.043 174.784 174.700 0.213 0.000 1.000 104 T CA 0.290 62.449 62.100 0.098 0.000 0.992 104 T CB -0.030 68.888 68.868 0.083 0.000 1.087 104 T HN 0.440 nan 8.240 nan 0.000 0.489 105 F N 0.808 120.749 119.950 -0.016 0.000 2.608 105 F HA 0.648 5.175 4.527 0.000 0.000 0.309 105 F C -1.796 174.007 175.800 0.004 0.000 1.103 105 F CA -1.094 56.904 58.000 -0.002 0.000 0.954 105 F CB 2.497 41.499 39.000 0.003 0.000 1.267 105 F HN -0.059 nan 8.300 nan 0.000 0.444 106 V N 6.605 126.341 119.914 -0.296 0.000 2.653 106 V HA 0.622 4.742 4.120 0.000 0.000 0.298 106 V C -1.620 174.352 176.094 -0.203 0.000 1.097 106 V CA -0.320 61.889 62.300 -0.151 0.000 0.908 106 V CB 1.717 33.417 31.823 -0.204 0.000 1.024 106 V HN 0.804 nan 8.190 nan 0.000 0.435 107 R N 4.152 124.698 120.500 0.077 0.000 2.750 107 R HA 0.407 4.747 4.340 0.000 0.000 0.281 107 R C -0.373 176.202 176.300 0.458 0.000 0.972 107 R CA -0.557 55.682 56.100 0.232 0.000 0.912 107 R CB 2.026 32.570 30.300 0.407 0.000 1.187 107 R HN 0.774 nan 8.270 nan 0.000 0.464 108 W N 1.247 122.757 121.300 0.351 0.000 1.813 108 W HA -0.002 4.658 4.660 0.000 0.000 0.283 108 W C 0.697 177.160 176.519 -0.095 0.000 0.901 108 W CA 1.163 58.645 57.345 0.228 0.000 1.032 108 W CB -0.018 29.516 29.460 0.124 0.000 1.137 108 W HN 0.436 nan 8.180 nan 0.000 0.494 109 S N -1.295 114.429 115.700 0.040 0.000 2.669 109 S HA 0.097 4.568 4.470 0.000 0.000 0.304 109 S C -2.265 172.249 174.600 -0.142 0.000 1.021 109 S CA -1.004 56.882 58.200 -0.523 0.000 0.854 109 S CB 0.746 63.652 63.200 -0.490 0.000 1.048 109 S HN -0.069 nan 8.310 nan 0.000 0.452 110 P HA -0.104 nan 4.420 nan 0.000 0.218 110 P C 0.477 177.771 177.300 -0.011 0.000 1.146 110 P CA 1.509 64.615 63.100 0.009 0.000 0.820 110 P CB -0.314 31.405 31.700 0.033 0.000 0.778 111 N N -1.435 117.236 118.700 -0.049 0.000 2.291 111 N HA 0.019 4.759 4.740 0.000 0.000 0.244 111 N C -0.285 175.194 175.510 -0.052 0.000 1.216 111 N CA -0.329 52.698 53.050 -0.038 0.000 0.879 111 N CB -0.510 37.962 38.487 -0.025 0.000 1.167 111 N HN -0.013 nan 8.380 nan 0.000 0.515 112 E N -0.558 119.605 120.200 -0.061 0.000 2.440 112 E HA -0.241 4.109 4.350 0.000 0.000 0.246 112 E C -0.159 176.460 176.600 0.031 0.000 1.165 112 E CA 0.756 57.112 56.400 -0.073 0.000 0.726 112 E CB -0.931 28.613 29.700 -0.260 0.000 1.271 112 E HN 0.333 nan 8.360 nan 0.000 0.397 113 D N -0.337 120.084 120.400 0.037 0.000 2.146 113 D HA 0.042 4.682 4.640 0.000 0.000 0.209 113 D C 1.177 177.588 176.300 0.185 0.000 0.973 113 D CA 2.157 56.197 54.000 0.067 0.000 0.860 113 D CB 0.319 41.115 40.800 -0.007 0.000 1.015 113 D HN 0.379 nan 8.370 nan 0.000 0.465 114 K N -0.871 119.628 120.400 0.166 0.000 2.126 114 K HA 0.668 4.988 4.320 0.000 0.000 0.245 114 K C -0.866 175.991 176.600 0.429 0.000 1.068 114 K CA -0.371 56.080 56.287 0.273 0.000 0.877 114 K CB 0.839 33.430 32.500 0.152 0.000 1.406 114 K HN 0.211 nan 8.250 nan 0.000 0.490 115 F N -2.695 117.437 119.950 0.304 0.000 2.628 115 F HA 0.761 5.289 4.527 0.000 0.000 0.309 115 F C -0.313 175.703 175.800 0.359 0.000 1.108 115 F CA -1.352 56.817 58.000 0.282 0.000 0.971 115 F CB 1.110 40.000 39.000 -0.184 0.000 1.279 115 F HN 0.711 nan 8.300 nan 0.000 0.441 116 A N 2.041 125.269 122.820 0.681 0.000 2.303 116 A HA 0.853 5.173 4.320 0.000 0.000 0.317 116 A C -1.273 176.469 177.584 0.263 0.000 1.149 116 A CA -0.831 51.406 52.037 0.333 0.000 0.822 116 A CB 1.400 20.457 19.000 0.095 0.000 1.131 116 A HN 0.986 nan 8.150 nan 0.000 0.493 117 V N 1.706 121.700 119.914 0.134 0.000 2.482 117 V HA 0.563 4.683 4.120 0.000 0.000 0.295 117 V C 0.777 176.904 176.094 0.054 0.000 1.026 117 V CA -0.297 62.070 62.300 0.112 0.000 0.856 117 V CB 1.388 33.271 31.823 0.100 0.000 1.001 117 V HN 1.230 nan 8.190 nan 0.000 0.424 118 G N 3.084 111.948 108.800 0.107 0.000 2.539 118 G HA2 0.636 4.596 3.960 0.000 0.000 0.258 118 G HA3 0.636 4.596 3.960 0.000 0.000 0.258 118 G C -0.016 174.904 174.900 0.034 0.000 1.202 118 G CA 0.476 45.614 45.100 0.063 0.000 0.851 118 G HN 1.105 nan 8.290 nan 0.000 0.556 119 S N -0.958 114.738 115.700 -0.006 0.000 2.672 119 S HA 0.622 5.092 4.470 0.000 0.000 0.271 119 S C 0.889 175.472 174.600 -0.029 0.000 1.171 119 S CA 0.068 58.260 58.200 -0.013 0.000 0.817 119 S CB 1.273 64.458 63.200 -0.024 0.000 1.150 119 S HN 1.138 nan 8.310 nan 0.000 0.478 120 G N -0.048 108.736 108.800 -0.027 0.000 2.551 120 G HA2 0.343 4.303 3.960 0.000 0.000 0.216 120 G HA3 0.343 4.303 3.960 0.000 0.000 0.216 120 G C 1.039 175.920 174.900 -0.031 0.000 1.137 120 G CA 0.394 45.472 45.100 -0.037 0.000 0.798 120 G HN 1.352 nan 8.290 nan 0.000 0.536 121 A N 1.055 123.863 122.820 -0.019 0.000 2.281 121 A HA 0.355 4.675 4.320 0.000 0.000 0.231 121 A C 1.291 178.865 177.584 -0.017 0.000 1.317 121 A CA 0.273 52.306 52.037 -0.008 0.000 0.959 121 A CB -0.531 18.479 19.000 0.017 0.000 0.900 121 A HN 0.444 nan 8.150 nan 0.000 0.497 122 R N -2.575 117.903 120.500 -0.037 0.000 3.502 122 R HA -0.144 4.196 4.340 0.000 0.000 0.266 122 R C -0.389 175.874 176.300 -0.061 0.000 1.077 122 R CA 0.939 57.006 56.100 -0.055 0.000 0.718 122 R CB -2.969 27.300 30.300 -0.051 0.000 1.120 122 R HN 0.762 nan 8.270 nan 0.000 0.457 123 V N 0.253 120.129 119.914 -0.063 0.000 2.733 123 V HA 0.562 4.682 4.120 0.000 0.000 0.306 123 V C -0.554 175.464 176.094 -0.126 0.000 1.084 123 V CA -1.128 61.125 62.300 -0.080 0.000 0.905 123 V CB 1.751 33.549 31.823 -0.042 0.000 1.010 123 V HN 0.306 nan 8.190 nan 0.000 0.424 124 I N 5.370 125.867 120.570 -0.121 0.000 2.325 124 I HA 0.360 4.530 4.170 0.000 0.000 0.291 124 I C 0.568 176.588 176.117 -0.161 0.000 1.019 124 I CA 0.198 61.428 61.300 -0.117 0.000 1.302 124 I CB 1.651 39.591 38.000 -0.099 0.000 1.401 124 I HN 0.600 nan 8.210 nan 0.000 0.485 125 S N 5.951 121.525 115.700 -0.210 0.000 2.430 125 S HA 0.451 4.921 4.470 0.000 0.000 0.289 125 S C -0.293 174.272 174.600 -0.060 0.000 1.143 125 S CA -0.591 57.462 58.200 -0.246 0.000 1.067 125 S CB 0.365 63.386 63.200 -0.298 0.000 0.964 125 S HN 0.330 nan 8.310 nan 0.000 0.485 126 V N 4.942 124.879 119.914 0.038 0.000 2.532 126 V HA 0.444 4.564 4.120 0.000 0.000 0.295 126 V C -0.217 175.862 176.094 -0.025 0.000 1.041 126 V CA -0.795 61.557 62.300 0.087 0.000 0.926 126 V CB 1.375 33.376 31.823 0.296 0.000 0.992 126 V HN 0.959 nan 8.190 nan 0.000 0.457 127 C N 4.452 123.634 119.300 -0.196 0.000 2.362 127 C HA 0.714 5.174 4.460 0.000 0.000 0.309 127 C C 0.563 175.612 174.990 0.099 0.000 1.110 127 C CA -1.001 57.891 59.018 -0.211 0.000 1.485 127 C CB -0.610 26.619 27.740 -0.852 0.000 1.949 127 C HN 0.960 nan 8.230 nan 0.000 0.419 128 Y N 1.863 122.235 120.300 0.120 0.000 2.281 128 Y HA 0.785 5.335 4.550 0.000 0.000 0.337 128 Y C -0.445 175.527 175.900 0.121 0.000 1.304 128 Y CA -0.635 57.535 58.100 0.116 0.000 1.465 128 Y CB 0.535 39.010 38.460 0.026 0.000 1.350 128 Y HN 0.713 nan 8.280 nan 0.000 0.575 136 W N 6.344 127.708 121.300 0.107 0.000 2.356 136 W HA 0.500 5.160 4.660 0.000 0.000 0.311 136 W C 0.911 177.119 176.519 -0.519 0.000 1.328 136 W CA 0.223 57.575 57.345 0.012 0.000 1.251 136 W CB 0.331 29.829 29.460 0.064 0.000 1.280 136 W HN 0.503 nan 8.180 nan 0.000 0.524 137 V N 3.028 122.848 119.914 -0.157 0.000 2.997 137 V HA 0.693 4.813 4.120 0.000 0.000 0.311 137 V C 0.299 176.355 176.094 -0.064 0.000 1.066 137 V CA -0.673 61.449 62.300 -0.298 0.000 1.039 137 V CB 1.553 33.211 31.823 -0.276 0.000 1.081 137 V HN 0.423 nan 8.190 nan 0.000 0.467 138 S N 1.406 117.059 115.700 -0.079 0.000 2.381 138 S HA 0.652 5.122 4.470 0.000 0.000 0.193 138 S C -0.440 174.217 174.600 0.095 0.000 1.287 138 S CA 0.052 58.268 58.200 0.027 0.000 1.199 138 S CB 0.401 63.650 63.200 0.081 0.000 1.214 138 S HN 1.746 nan 8.310 nan 0.000 0.444 139 K N 2.049 122.483 120.400 0.056 0.000 2.322 139 K HA 0.343 4.663 4.320 0.000 0.000 0.283 139 K C -0.428 176.308 176.600 0.226 0.000 1.042 139 K CA -0.230 56.069 56.287 0.019 0.000 0.958 139 K CB -0.126 32.253 32.500 -0.202 0.000 0.984 139 K HN 0.867 nan 8.250 nan 0.000 0.473 140 H N 1.277 120.356 119.070 0.015 0.000 2.641 140 H HA 0.407 4.963 4.556 0.000 0.000 0.295 140 H C 0.171 175.634 175.328 0.224 0.000 1.070 140 H CA -0.487 55.619 56.048 0.096 0.000 1.257 140 H CB 1.059 30.844 29.762 0.038 0.000 1.393 140 H HN 0.697 nan 8.280 nan 0.000 0.464 141 L N 2.634 124.065 121.223 0.346 0.000 2.407 141 L HA 0.416 4.756 4.340 0.000 0.000 0.282 141 L C 0.952 177.865 176.870 0.072 0.000 1.110 141 L CA 0.199 55.194 54.840 0.257 0.000 0.863 141 L CB -0.904 41.147 42.059 -0.013 0.000 1.207 141 L HN 0.894 nan 8.230 nan 0.000 0.454 142 K N 2.334 122.783 120.400 0.082 0.000 2.533 142 K HA 0.372 4.692 4.320 0.000 0.000 0.202 142 K C 1.440 178.029 176.600 -0.019 0.000 1.096 142 K CA -0.060 56.244 56.287 0.028 0.000 1.056 142 K CB 0.136 32.687 32.500 0.086 0.000 0.890 142 K HN 0.729 nan 8.250 nan 0.000 0.552 143 R N 0.332 120.805 120.500 -0.045 0.000 1.909 143 R HA 0.139 4.479 4.340 0.000 0.000 0.173 143 R C -1.095 175.122 176.300 -0.139 0.000 1.536 143 R CA 0.428 56.489 56.100 -0.065 0.000 1.352 143 R CB -1.178 29.102 30.300 -0.033 0.000 0.888 143 R HN 0.130 nan 8.270 nan 0.000 0.503 144 P HA 0.035 nan 4.420 nan 0.000 0.244 144 P C -0.362 176.630 177.300 -0.514 0.000 1.211 144 P CA 0.281 63.217 63.100 -0.274 0.000 0.760 144 P CB -0.007 31.543 31.700 -0.249 0.000 0.961 145 L N -0.371 120.570 121.223 -0.470 0.000 2.410 145 L HA 0.326 4.666 4.340 0.000 0.000 0.273 145 L C 1.804 178.552 176.870 -0.203 0.000 1.152 145 L CA 0.692 55.271 54.840 -0.435 0.000 0.855 145 L CB 0.159 42.046 42.059 -0.286 0.000 1.129 145 L HN -0.142 nan 8.230 nan 0.000 0.463 146 R N 1.904 122.337 120.500 -0.111 0.000 2.215 146 R HA 0.395 4.735 4.340 0.000 0.000 0.190 146 R C 1.040 177.324 176.300 -0.026 0.000 0.968 146 R CA 0.788 56.866 56.100 -0.036 0.000 1.122 146 R CB -0.410 29.901 30.300 0.019 0.000 1.151 146 R HN 0.609 nan 8.270 nan 0.000 0.582 147 S N -0.186 115.507 115.700 -0.011 0.000 2.718 147 S HA 0.483 4.953 4.470 0.000 0.000 0.292 147 S C -0.257 174.311 174.600 -0.054 0.000 1.125 147 S CA -0.303 57.877 58.200 -0.033 0.000 1.013 147 S CB 1.620 64.802 63.200 -0.030 0.000 1.192 147 S HN 0.519 nan 8.310 nan 0.000 0.535 148 T N 2.244 116.750 114.554 -0.081 0.000 2.834 148 T HA 0.268 4.618 4.350 0.000 0.000 0.298 148 T C 0.045 174.691 174.700 -0.090 0.000 0.966 148 T CA 0.157 62.205 62.100 -0.087 0.000 1.141 148 T CB -0.449 68.353 68.868 -0.110 0.000 0.905 148 T HN 0.288 nan 8.240 nan 0.000 0.535 149 I N 4.394 124.920 120.570 -0.073 0.000 2.436 149 I HA 0.091 4.261 4.170 0.000 0.000 0.289 149 I C 1.157 177.208 176.117 -0.110 0.000 1.083 149 I CA 0.043 61.292 61.300 -0.085 0.000 1.372 149 I CB 0.401 38.360 38.000 -0.067 0.000 1.408 149 I HN 0.615 nan 8.210 nan 0.000 0.516 150 L N 4.935 126.052 121.223 -0.177 0.000 2.416 150 L HA 0.170 4.510 4.340 0.000 0.000 0.216 150 L C 0.708 177.260 176.870 -0.531 0.000 1.098 150 L CA 0.271 54.982 54.840 -0.215 0.000 0.840 150 L CB -0.227 41.720 42.059 -0.187 0.000 0.981 150 L HN 0.804 nan 8.230 nan 0.000 0.462 151 S N 0.028 115.314 115.700 -0.690 0.000 2.567 151 S HA 0.746 5.217 4.470 0.000 0.000 0.270 151 S C -1.191 173.029 174.600 -0.633 0.000 1.152 151 S CA -0.993 56.402 58.200 -1.342 0.000 0.835 151 S CB 2.060 64.748 63.200 -0.853 0.000 1.115 151 S HN 0.043 nan 8.310 nan 0.000 0.459 152 L N -1.182 119.798 121.223 -0.406 0.000 2.518 152 L HA 0.970 5.310 4.340 0.000 0.000 0.257 152 L C -1.645 175.296 176.870 0.118 0.000 0.980 152 L CA -0.581 54.223 54.840 -0.060 0.000 0.837 152 L CB 1.615 43.655 42.059 -0.031 0.000 1.410 152 L HN 0.662 nan 8.230 nan 0.000 0.410 153 D N 0.001 120.429 120.400 0.046 0.000 2.753 153 D HA 0.434 5.074 4.640 0.000 0.000 0.224 153 D C -1.770 174.678 176.300 0.247 0.000 1.213 153 D CA 0.023 54.143 54.000 0.200 0.000 0.833 153 D CB 2.084 43.037 40.800 0.254 0.000 1.607 153 D HN 0.549 nan 8.370 nan 0.000 0.463 154 W N 1.660 123.191 121.300 0.385 0.000 2.315 154 W HA 0.202 4.862 4.660 0.000 0.000 0.316 154 W C 1.177 177.868 176.519 0.287 0.000 1.211 154 W CA -0.451 57.099 57.345 0.342 0.000 1.201 154 W CB 0.594 30.203 29.460 0.249 0.000 1.184 154 W HN 0.229 nan 8.180 nan 0.000 0.544 155 H N 4.498 123.639 119.070 0.118 0.000 2.815 155 H HA 0.049 4.605 4.556 0.000 0.000 0.350 155 H C -1.682 173.604 175.328 -0.070 0.000 1.080 155 H CA -1.267 54.477 56.048 -0.507 0.000 1.433 155 H CB 1.285 30.538 29.762 -0.849 0.000 1.432 155 H HN 0.100 nan 8.280 nan 0.000 0.592 156 P HA -0.044 nan 4.420 nan 0.000 0.311 156 P C -0.363 177.022 177.300 0.141 0.000 1.543 156 P CA 0.593 63.684 63.100 -0.015 0.000 0.766 156 P CB -0.509 31.107 31.700 -0.139 0.000 1.711 157 N N -1.058 117.787 118.700 0.241 0.000 2.193 157 N HA -0.044 4.696 4.740 0.000 0.000 0.236 157 N C 0.022 175.605 175.510 0.122 0.000 1.347 157 N CA -0.358 52.780 53.050 0.148 0.000 0.812 157 N CB -1.444 37.104 38.487 0.101 0.000 1.297 157 N HN -0.103 nan 8.380 nan 0.000 0.499 158 N N -0.416 118.374 118.700 0.150 0.000 2.666 158 N HA -0.221 4.519 4.740 0.000 0.000 0.249 158 N C -0.413 175.246 175.510 0.249 0.000 1.063 158 N CA 1.109 54.208 53.050 0.082 0.000 0.750 158 N CB -1.670 36.714 38.487 -0.172 0.000 0.992 158 N HN 0.262 nan 8.380 nan 0.000 0.542 159 V N -0.861 119.244 119.914 0.320 0.000 3.102 159 V HA 0.207 4.328 4.120 0.000 0.000 0.225 159 V C 1.175 177.395 176.094 0.210 0.000 1.301 159 V CA 0.138 62.584 62.300 0.244 0.000 1.308 159 V CB 0.222 32.099 31.823 0.090 0.000 1.129 159 V HN 0.206 nan 8.190 nan 0.000 0.502 160 L N 2.218 123.504 121.223 0.105 0.000 2.313 160 L HA 0.378 4.718 4.340 0.000 0.000 0.282 160 L C -0.692 176.274 176.870 0.159 0.000 1.092 160 L CA 0.058 54.926 54.840 0.048 0.000 0.831 160 L CB 1.121 43.097 42.059 -0.139 0.000 1.159 160 L HN 0.223 nan 8.230 nan 0.000 0.442 161 L N 4.511 125.761 121.223 0.045 0.000 2.325 161 L HA 0.680 5.020 4.340 0.000 0.000 0.281 161 L C -0.032 176.875 176.870 0.062 0.000 1.004 161 L CA -0.086 54.690 54.840 -0.107 0.000 0.823 161 L CB 1.476 43.204 42.059 -0.551 0.000 1.236 161 L HN 0.606 nan 8.230 nan 0.000 0.415 162 A N 4.448 127.358 122.820 0.150 0.000 2.331 162 A HA 0.879 5.199 4.320 0.000 0.000 0.283 162 A C -0.390 177.124 177.584 -0.118 0.000 1.142 162 A CA 0.158 52.137 52.037 -0.097 0.000 0.812 162 A CB 0.601 19.297 19.000 -0.508 0.000 1.074 162 A HN 1.149 nan 8.150 nan 0.000 0.497 163 A N 1.645 124.405 122.820 -0.099 0.000 2.459 163 A HA 0.731 5.051 4.320 0.000 0.000 0.296 163 A C -0.102 177.437 177.584 -0.076 0.000 1.039 163 A CA 0.093 52.071 52.037 -0.098 0.000 0.698 163 A CB 1.341 20.290 19.000 -0.084 0.000 1.261 163 A HN 1.843 nan 8.150 nan 0.000 0.405 164 G N 0.525 109.245 108.800 -0.133 0.000 2.478 164 G HA2 0.537 4.497 3.960 0.000 0.000 0.317 164 G HA3 0.537 4.497 3.960 0.000 0.000 0.317 164 G C -0.334 174.497 174.900 -0.115 0.000 1.259 164 G CA -0.320 44.694 45.100 -0.144 0.000 0.933 164 G HN 0.932 nan 8.290 nan 0.000 0.478 165 C N 0.899 120.166 119.300 -0.055 0.000 2.656 165 C HA 0.746 5.206 4.460 0.000 0.000 0.404 165 C C 1.684 176.651 174.990 -0.039 0.000 1.423 165 C CA 0.140 59.135 59.018 -0.038 0.000 1.784 165 C CB 1.677 29.443 27.740 0.044 0.000 2.093 165 C HN 0.836 nan 8.230 nan 0.000 0.492 166 A N 0.426 123.214 122.820 -0.054 0.000 2.302 166 A HA 0.077 4.397 4.320 0.000 0.000 0.219 166 A C 0.931 178.563 177.584 0.080 0.000 1.243 166 A CA 0.557 52.572 52.037 -0.037 0.000 0.856 166 A CB -0.556 18.277 19.000 -0.277 0.000 0.893 166 A HN 0.916 nan 8.150 nan 0.000 0.491 167 D N -1.013 119.422 120.400 0.057 0.000 2.561 167 D HA 0.238 4.878 4.640 0.000 0.000 0.232 167 D C 0.861 177.176 176.300 0.025 0.000 1.198 167 D CA 0.272 54.309 54.000 0.063 0.000 0.826 167 D CB -0.739 40.104 40.800 0.072 0.000 0.992 167 D HN 0.459 nan 8.370 nan 0.000 0.490 168 R N -1.457 119.062 120.500 0.033 0.000 3.863 168 R HA -0.169 4.171 4.340 0.000 0.000 0.313 168 R C 0.517 176.719 176.300 -0.164 0.000 1.202 168 R CA 1.928 58.002 56.100 -0.043 0.000 0.852 168 R CB -3.067 27.209 30.300 -0.039 0.000 1.292 168 R HN 0.931 nan 8.270 nan 0.000 0.519 169 K N -0.637 119.622 120.400 -0.236 0.000 2.378 169 K HA 0.940 5.260 4.320 0.000 0.000 0.252 169 K C -0.064 176.144 176.600 -0.653 0.000 0.931 169 K CA -0.003 55.979 56.287 -0.508 0.000 0.794 169 K CB 1.642 33.773 32.500 -0.615 0.000 1.181 169 K HN 1.918 nan 8.250 nan 0.000 0.425 170 A N 2.176 124.503 122.820 -0.821 0.000 2.287 170 A HA 0.768 5.088 4.320 0.000 0.000 0.317 170 A C -1.249 175.969 177.584 -0.611 0.000 1.220 170 A CA -0.514 51.111 52.037 -0.686 0.000 0.835 170 A CB 0.018 18.467 19.000 -0.919 0.000 1.180 170 A HN 0.683 nan 8.150 nan 0.000 0.500 171 Y N 1.133 121.311 120.300 -0.203 0.000 2.387 171 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 171 Y C 0.082 175.914 175.900 -0.115 0.000 1.067 171 Y CA -0.759 57.258 58.100 -0.138 0.000 1.114 171 Y CB 2.133 40.523 38.460 -0.118 0.000 1.208 171 Y HN 0.347 nan 8.280 nan 0.000 0.458 172 V N 5.790 125.760 119.914 0.093 0.000 2.376 172 V HA 0.465 4.585 4.120 0.000 0.000 0.287 172 V C -0.554 175.591 176.094 0.084 0.000 1.015 172 V CA -0.630 61.726 62.300 0.093 0.000 0.834 172 V CB 0.923 32.827 31.823 0.135 0.000 1.001 172 V HN 0.574 nan 8.190 nan 0.000 0.428 173 L N 2.115 123.358 121.223 0.032 0.000 2.277 173 L HA 0.797 5.137 4.340 0.000 0.000 0.254 173 L C -0.262 176.558 176.870 -0.083 0.000 1.044 173 L CA -0.629 54.188 54.840 -0.037 0.000 0.842 173 L CB 1.691 43.692 42.059 -0.097 0.000 1.422 173 L HN 0.482 nan 8.230 nan 0.000 0.422 174 S N -0.229 115.390 115.700 -0.135 0.000 2.554 174 S HA 0.762 5.232 4.470 0.000 0.000 0.278 174 S C 0.105 174.486 174.600 -0.366 0.000 1.242 174 S CA 0.231 58.340 58.200 -0.152 0.000 1.051 174 S CB 1.082 64.230 63.200 -0.087 0.000 0.986 174 S HN 1.073 nan 8.310 nan 0.000 0.502 175 A N 3.285 125.967 122.820 -0.230 0.000 3.176 175 A HA 0.562 4.882 4.320 0.000 0.000 0.265 175 A C -0.231 177.463 177.584 0.185 0.000 0.936 175 A CA -0.348 51.504 52.037 -0.309 0.000 1.033 175 A CB -0.504 18.422 19.000 -0.123 0.000 1.158 175 A HN 1.198 nan 8.150 nan 0.000 0.485 176 Y N 0.073 120.505 120.300 0.219 0.000 2.404 176 Y HA 0.616 5.167 4.550 0.000 0.000 0.344 176 Y C 0.585 176.683 175.900 0.329 0.000 0.995 176 Y CA -0.693 57.561 58.100 0.256 0.000 1.201 176 Y CB -0.324 38.231 38.460 0.158 0.000 1.151 176 Y HN 1.051 nan 8.280 nan 0.000 0.517 177 V N 3.237 123.298 119.914 0.245 0.000 3.403 177 V HA 0.676 4.796 4.120 0.000 0.000 0.305 177 V C 1.261 177.407 176.094 0.086 0.000 1.060 177 V CA -0.154 62.235 62.300 0.147 0.000 1.053 177 V CB 0.464 32.356 31.823 0.115 0.000 1.198 177 V HN 1.363 nan 8.190 nan 0.000 0.447 178 R N 0.428 120.950 120.500 0.038 0.000 2.240 178 R HA 0.321 4.661 4.340 0.000 0.000 0.203 178 R C 1.290 177.599 176.300 0.016 0.000 1.011 178 R CA 1.866 57.979 56.100 0.022 0.000 1.007 178 R CB -1.435 28.865 30.300 -0.000 0.000 0.911 178 R HN 1.421 nan 8.270 nan 0.000 0.468 179 D N -0.871 119.540 120.400 0.017 0.000 2.462 179 D HA 0.622 5.262 4.640 0.000 0.000 0.221 179 D C 0.914 177.231 176.300 0.029 0.000 1.173 179 D CA 0.444 54.450 54.000 0.010 0.000 0.831 179 D CB -0.213 40.580 40.800 -0.012 0.000 1.001 179 D HN 0.628 nan 8.370 nan 0.000 0.499 180 V N -0.126 119.816 119.914 0.048 0.000 4.089 180 V HA 0.602 4.722 4.120 0.000 0.000 0.267 180 V C 1.094 177.211 176.094 0.038 0.000 0.997 180 V CA 0.338 62.671 62.300 0.055 0.000 0.788 180 V CB -0.362 31.515 31.823 0.090 0.000 1.175 180 V HN 0.445 nan 8.190 nan 0.000 0.383 184 P HA 0.816 nan 4.420 nan 0.000 0.276 184 P C 0.368 177.659 177.300 -0.015 0.000 1.252 184 P CA 0.879 63.971 63.100 -0.014 0.000 0.802 184 P CB 0.677 32.346 31.700 -0.050 0.000 1.035 185 E N -0.371 119.820 120.200 -0.015 0.000 3.638 185 E HA 0.590 4.940 4.350 0.000 0.000 0.289 185 E C 0.852 177.442 176.600 -0.017 0.000 1.464 185 E CA 0.076 56.470 56.400 -0.010 0.000 1.396 185 E CB -0.361 29.337 29.700 -0.003 0.000 1.303 185 E HN 1.062 nan 8.360 nan 0.000 0.785 186 A N 0.694 123.508 122.820 -0.009 0.000 2.444 186 A HA 0.506 4.826 4.320 0.000 0.000 0.273 186 A C 0.478 178.055 177.584 -0.010 0.000 1.136 186 A CA 0.543 52.575 52.037 -0.008 0.000 0.799 186 A CB -0.957 18.042 19.000 -0.002 0.000 1.081 186 A HN 1.264 nan 8.150 nan 0.000 0.509 187 S N 1.133 116.822 115.700 -0.018 0.000 2.671 187 S HA 0.507 4.977 4.470 0.000 0.000 0.299 187 S C 0.851 175.453 174.600 0.002 0.000 1.116 187 S CA -0.084 58.106 58.200 -0.016 0.000 0.912 187 S CB 1.147 64.305 63.200 -0.070 0.000 1.130 187 S HN 1.598 nan 8.310 nan 0.000 0.501 188 V N -2.780 117.149 119.914 0.025 0.000 3.078 188 V HA 0.124 4.244 4.120 0.000 0.000 0.265 188 V C 2.247 178.370 176.094 0.049 0.000 1.122 188 V CA 1.724 64.050 62.300 0.043 0.000 1.141 188 V CB -2.007 29.855 31.823 0.066 0.000 0.735 188 V HN 0.960 nan 8.190 nan 0.000 0.498 189 W N 0.234 121.554 121.300 0.034 0.000 2.480 189 W HA 0.575 5.235 4.660 0.000 0.000 0.299 189 W C 1.220 177.751 176.519 0.019 0.000 1.187 189 W CA 1.155 58.523 57.345 0.037 0.000 1.347 189 W CB -0.616 28.855 29.460 0.017 0.000 1.121 189 W HN 0.816 nan 8.180 nan 0.000 0.533 190 G N -3.224 105.574 108.800 -0.002 0.000 2.427 190 G HA2 0.528 4.488 3.960 0.000 0.000 0.306 190 G HA3 0.528 4.488 3.960 0.000 0.000 0.306 190 G C 0.494 175.391 174.900 -0.006 0.000 1.280 190 G CA 0.858 45.959 45.100 0.001 0.000 0.837 190 G HN 1.064 nan 8.290 nan 0.000 0.482 191 S N -1.947 113.752 115.700 -0.001 0.000 3.171 191 S HA 0.640 5.110 4.470 0.000 0.000 0.258 191 S C 1.403 176.005 174.600 0.003 0.000 1.083 191 S CA 1.557 59.757 58.200 -0.000 0.000 0.801 191 S CB 0.072 63.274 63.200 0.004 0.000 0.831 191 S HN 1.705 nan 8.310 nan 0.000 0.462 192 R N 1.066 121.571 120.500 0.008 0.000 2.287 192 R HA 0.799 5.139 4.340 0.000 0.000 0.327 192 R C -0.360 175.949 176.300 0.015 0.000 1.109 192 R CA 0.098 56.206 56.100 0.014 0.000 1.013 192 R CB -0.968 29.341 30.300 0.016 0.000 1.126 192 R HN 1.422 nan 8.270 nan 0.000 0.503 193 L N 2.855 124.088 121.223 0.016 0.000 2.470 193 L HA 0.611 4.951 4.340 0.000 0.000 0.253 193 L C -1.755 175.136 176.870 0.036 0.000 1.163 193 L CA -1.451 53.398 54.840 0.015 0.000 0.932 193 L CB 1.052 43.108 42.059 -0.005 0.000 1.213 193 L HN 0.652 nan 8.230 nan 0.000 0.485 194 P HA 0.180 nan 4.420 nan 0.000 0.200 194 P C -0.024 177.379 177.300 0.172 0.000 1.048 194 P CA 0.565 63.731 63.100 0.111 0.000 0.734 194 P CB 0.594 32.359 31.700 0.108 0.000 0.648 195 F N -0.611 119.354 119.950 0.025 0.000 2.565 195 F HA 0.407 4.934 4.527 0.000 0.000 0.313 195 F C 0.336 176.146 175.800 0.017 0.000 1.091 195 F CA -0.650 57.366 58.000 0.027 0.000 0.915 195 F CB 1.133 40.151 39.000 0.029 0.000 1.208 195 F HN 0.117 nan 8.300 nan 0.000 0.453 196 N N 2.248 120.811 118.700 -0.228 0.000 2.740 196 N HA -0.167 4.573 4.740 0.000 0.000 0.248 196 N C -1.000 174.483 175.510 -0.044 0.000 1.062 196 N CA 1.165 54.158 53.050 -0.096 0.000 0.704 196 N CB -0.906 37.633 38.487 0.087 0.000 0.968 196 N HN 0.583 nan 8.380 nan 0.000 0.547 197 T N -0.176 114.340 114.554 -0.064 0.000 2.781 197 T HA 0.346 4.696 4.350 0.000 0.000 0.305 197 T C 0.739 175.426 174.700 -0.021 0.000 1.001 197 T CA -0.504 61.583 62.100 -0.021 0.000 0.950 197 T CB 1.941 70.805 68.868 -0.006 0.000 0.955 197 T HN -0.065 nan 8.240 nan 0.000 0.471 198 V N 3.326 123.238 119.914 -0.004 0.000 2.446 198 V HA 0.004 4.125 4.120 0.000 0.000 0.276 198 V C 1.062 177.177 176.094 0.034 0.000 1.030 198 V CA -0.039 62.272 62.300 0.020 0.000 1.033 198 V CB 0.084 31.928 31.823 0.035 0.000 0.993 198 V HN 1.127 nan 8.190 nan 0.000 0.477 199 C N 3.805 123.133 119.300 0.047 0.000 2.609 199 C HA 0.573 5.033 4.460 0.000 0.000 0.305 199 C C 1.121 176.150 174.990 0.065 0.000 1.319 199 C CA 0.255 59.305 59.018 0.055 0.000 1.793 199 C CB -0.310 27.468 27.740 0.064 0.000 2.260 199 C HN 0.897 nan 8.230 nan 0.000 0.535 200 A N 0.211 123.074 122.820 0.072 0.000 2.381 200 A HA 0.616 4.936 4.320 0.000 0.000 0.299 200 A C 0.365 177.969 177.584 0.033 0.000 1.049 200 A CA 0.565 52.633 52.037 0.051 0.000 0.715 200 A CB 0.662 19.691 19.000 0.049 0.000 1.222 200 A HN 0.285 nan 8.150 nan 0.000 0.428 201 E N 0.906 121.107 120.200 0.002 0.000 2.170 201 E HA 0.225 4.575 4.350 0.000 0.000 0.191 201 E C 1.287 177.781 176.600 -0.178 0.000 0.981 201 E CA 0.914 57.273 56.400 -0.068 0.000 0.830 201 E CB -1.419 28.267 29.700 -0.023 0.000 0.775 201 E HN 2.220 nan 8.360 nan 0.000 0.470 202 Y N -0.450 119.797 120.300 -0.088 0.000 2.342 202 Y HA 0.264 4.814 4.550 0.000 0.000 0.417 202 Y C -1.131 174.652 175.900 -0.195 0.000 1.139 202 Y CA 0.571 58.638 58.100 -0.055 0.000 1.558 202 Y CB -2.114 36.372 38.460 0.044 0.000 1.191 202 Y HN 0.683 nan 8.280 nan 0.000 0.388 203 P HA 1.074 nan 4.420 nan 0.000 0.367 203 P C -0.532 176.704 177.300 -0.106 0.000 1.378 203 P CA 0.260 63.175 63.100 -0.309 0.000 1.419 203 P CB 2.028 33.473 31.700 -0.424 0.000 2.663 204 S N -0.505 115.152 115.700 -0.071 0.000 2.462 204 S HA 0.598 5.068 4.470 0.000 0.000 0.334 204 S C 0.190 174.816 174.600 0.043 0.000 0.733 204 S CA 0.793 58.987 58.200 -0.010 0.000 0.766 204 S CB -0.241 62.967 63.200 0.015 0.000 1.105 204 S HN 1.313 nan 8.310 nan 0.000 0.505 205 G N 0.445 109.236 108.800 -0.015 0.000 3.394 205 G HA2 0.869 4.830 3.960 0.000 0.000 0.132 205 G HA3 0.869 4.830 3.960 0.000 0.000 0.132 205 G C 0.517 175.367 174.900 -0.084 0.000 1.220 205 G CA 0.798 45.891 45.100 -0.012 0.000 1.421 205 G HN 2.389 nan 8.290 nan 0.000 0.711 206 G N -1.057 107.676 108.800 -0.112 0.000 2.194 206 G HA2 0.461 4.421 3.960 0.000 0.000 0.178 206 G HA3 0.461 4.421 3.960 0.000 0.000 0.178 206 G C -0.428 174.288 174.900 -0.307 0.000 2.173 206 G CA 0.005 44.934 45.100 -0.286 0.000 1.042 206 G HN 1.479 nan 8.290 nan 0.000 0.588 207 W N 0.219 121.456 121.300 -0.104 0.000 3.094 207 W HA -0.181 4.479 4.660 0.000 0.000 0.445 207 W C 0.131 176.531 176.519 -0.199 0.000 1.849 207 W CA -0.680 56.541 57.345 -0.206 0.000 0.462 207 W CB -1.909 27.346 29.460 -0.342 0.000 2.859 207 W HN 0.879 nan 8.180 nan 0.000 0.423 208 V N 5.414 125.329 119.914 0.002 0.000 2.377 208 V HA -0.064 4.056 4.120 0.000 0.000 0.254 208 V C 1.931 178.006 176.094 -0.032 0.000 1.060 208 V CA 0.161 62.450 62.300 -0.020 0.000 1.068 208 V CB 0.058 31.797 31.823 -0.139 0.000 1.113 208 V HN 0.512 nan 8.190 nan 0.000 0.484 209 H N 3.337 122.469 119.070 0.103 0.000 2.389 209 H HA 0.163 4.719 4.556 0.000 0.000 0.299 209 H C 0.955 176.270 175.328 -0.023 0.000 1.081 209 H CA 1.364 57.464 56.048 0.087 0.000 1.345 209 H CB 0.617 30.484 29.762 0.176 0.000 1.393 209 H HN 0.684 nan 8.280 nan 0.000 0.520 210 A N 0.702 123.582 122.820 0.101 0.000 2.488 210 A HA 0.497 4.817 4.320 0.000 0.000 0.298 210 A C -0.363 177.236 177.584 0.024 0.000 1.044 210 A CA -0.570 51.476 52.037 0.015 0.000 0.693 210 A CB 1.390 20.419 19.000 0.049 0.000 1.272 210 A HN 0.036 nan 8.150 nan 0.000 0.402 211 V N -0.606 119.296 119.914 -0.019 0.000 2.975 211 V HA 1.037 5.158 4.120 0.000 0.000 0.318 211 V C 0.252 176.368 176.094 0.037 0.000 1.077 211 V CA -0.256 62.044 62.300 0.001 0.000 1.000 211 V CB 1.599 33.368 31.823 -0.091 0.000 1.066 211 V HN 2.012 nan 8.190 nan 0.000 0.452 212 G N 0.853 109.681 108.800 0.046 0.000 2.455 212 G HA2 0.531 4.491 3.960 0.000 0.000 0.298 212 G HA3 0.531 4.491 3.960 0.000 0.000 0.298 212 G C -1.387 173.670 174.900 0.262 0.000 1.349 212 G CA -0.579 44.638 45.100 0.194 0.000 1.220 212 G HN 0.543 nan 8.290 nan 0.000 0.598 213 F N 2.118 122.192 119.950 0.207 0.000 2.459 213 F HA 0.472 4.999 4.527 0.000 0.000 0.346 213 F C 1.641 177.219 175.800 -0.370 0.000 1.128 213 F CA 0.122 58.121 58.000 -0.001 0.000 1.268 213 F CB 1.418 40.380 39.000 -0.064 0.000 1.161 213 F HN 0.527 nan 8.300 nan 0.000 0.583 214 S N 3.322 118.630 115.700 -0.654 0.000 2.600 214 S HA 0.210 4.680 4.470 0.000 0.000 0.265 214 S C -1.705 172.556 174.600 -0.565 0.000 1.325 214 S CA -0.968 56.388 58.200 -1.408 0.000 1.002 214 S CB 0.885 63.229 63.200 -1.426 0.000 0.921 214 S HN 0.476 nan 8.310 nan 0.000 0.554 215 P HA -0.074 nan 4.420 nan 0.000 0.217 215 P C 1.422 178.608 177.300 -0.190 0.000 1.150 215 P CA 1.437 64.431 63.100 -0.177 0.000 0.832 215 P CB -0.423 31.234 31.700 -0.072 0.000 0.787 216 S N -1.386 114.183 115.700 -0.219 0.000 2.474 216 S HA 0.113 4.583 4.470 0.000 0.000 0.235 216 S C 1.972 176.459 174.600 -0.188 0.000 0.997 216 S CA 0.969 59.067 58.200 -0.169 0.000 0.949 216 S CB -1.390 61.718 63.200 -0.153 0.000 0.766 216 S HN 0.357 nan 8.310 nan 0.000 0.517 217 G N 3.002 111.626 108.800 -0.294 0.000 2.396 217 G HA2 -0.403 3.557 3.960 0.000 0.000 0.242 217 G HA3 -0.403 3.557 3.960 0.000 0.000 0.242 217 G C 0.646 175.501 174.900 -0.076 0.000 1.069 217 G CA 0.347 45.170 45.100 -0.461 0.000 0.633 217 G HN 0.782 nan 8.290 nan 0.000 0.517 218 N N 1.586 120.288 118.700 0.003 0.000 2.413 218 N HA 0.568 5.308 4.740 0.000 0.000 0.207 218 N C 0.283 175.868 175.510 0.126 0.000 1.206 218 N CA 1.132 54.242 53.050 0.099 0.000 0.832 218 N CB 0.082 38.594 38.487 0.040 0.000 1.037 218 N HN 1.508 nan 8.380 nan 0.000 0.467 219 A N 0.056 122.951 122.820 0.125 0.000 2.572 219 A HA 0.661 4.981 4.320 0.000 0.000 0.295 219 A C -1.785 175.921 177.584 0.204 0.000 1.072 219 A CA -0.837 51.327 52.037 0.211 0.000 0.691 219 A CB 1.762 20.882 19.000 0.200 0.000 1.291 219 A HN 0.220 nan 8.150 nan 0.000 0.404 220 L N 1.708 123.075 121.223 0.240 0.000 2.439 220 L HA 0.816 5.156 4.340 0.000 0.000 0.270 220 L C -0.703 176.290 176.870 0.204 0.000 0.972 220 L CA -0.230 54.698 54.840 0.147 0.000 0.836 220 L CB 1.246 43.280 42.059 -0.042 0.000 1.255 220 L HN 1.163 nan 8.230 nan 0.000 0.404 221 A N 5.199 128.205 122.820 0.309 0.000 2.330 221 A HA 0.781 5.101 4.320 0.000 0.000 0.327 221 A C -1.516 176.078 177.584 0.016 0.000 1.155 221 A CA -0.428 51.651 52.037 0.069 0.000 0.803 221 A CB 1.095 20.083 19.000 -0.020 0.000 1.208 221 A HN 0.732 nan 8.150 nan 0.000 0.477 222 Y N -0.694 119.563 120.300 -0.072 0.000 2.545 222 Y HA 0.853 5.403 4.550 0.000 0.000 0.348 222 Y C -0.227 175.622 175.900 -0.085 0.000 1.002 222 Y CA -1.288 56.761 58.100 -0.084 0.000 1.039 222 Y CB 1.407 39.808 38.460 -0.099 0.000 1.271 222 Y HN 0.887 nan 8.280 nan 0.000 0.467 223 A N 1.157 124.056 122.820 0.131 0.000 2.401 223 A HA 0.931 5.251 4.320 0.000 0.000 0.310 223 A C -0.375 177.316 177.584 0.178 0.000 1.075 223 A CA -0.350 51.733 52.037 0.076 0.000 0.746 223 A CB 1.196 20.194 19.000 -0.003 0.000 1.277 223 A HN 1.455 nan 8.150 nan 0.000 0.425 224 G N -1.260 107.633 108.800 0.154 0.000 2.630 224 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 224 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 224 G C -0.017 175.019 174.900 0.227 0.000 1.285 224 G CA -0.431 44.792 45.100 0.205 0.000 0.958 224 G HN 0.926 nan 8.290 nan 0.000 0.479 225 H N -0.716 118.475 119.070 0.202 0.000 2.568 225 H HA -0.016 4.540 4.556 0.000 0.000 0.281 225 H C 1.604 176.821 175.328 -0.185 0.000 1.028 225 H CA 1.173 57.230 56.048 0.016 0.000 1.199 225 H CB 0.354 30.012 29.762 -0.173 0.000 1.352 225 H HN 0.460 nan 8.280 nan 0.000 0.605 226 D N 0.127 120.481 120.400 -0.076 0.000 2.371 226 D HA -0.134 4.506 4.640 0.000 0.000 0.221 226 D C 0.514 176.742 176.300 -0.120 0.000 0.986 226 D CA 1.114 55.048 54.000 -0.111 0.000 0.899 226 D CB -0.102 40.655 40.800 -0.073 0.000 0.902 226 D HN 0.526 nan 8.370 nan 0.000 0.530 227 S N -0.447 115.173 115.700 -0.134 0.000 3.783 227 S HA -0.186 4.284 4.470 0.000 0.000 0.360 227 S C -0.126 174.426 174.600 -0.080 0.000 1.006 227 S CA 0.707 58.837 58.200 -0.117 0.000 1.115 227 S CB -2.668 60.455 63.200 -0.129 0.000 0.893 227 S HN 0.364 nan 8.310 nan 0.000 0.475 228 S N -0.866 114.795 115.700 -0.064 0.000 2.568 228 S HA 0.884 5.354 4.470 0.000 0.000 0.293 228 S C -0.458 174.090 174.600 -0.087 0.000 1.089 228 S CA -0.243 57.915 58.200 -0.070 0.000 0.945 228 S CB 2.158 65.323 63.200 -0.059 0.000 1.077 228 S HN 1.574 nan 8.310 nan 0.000 0.485 229 V N 1.252 121.084 119.914 -0.138 0.000 2.823 229 V HA 0.808 4.928 4.120 0.000 0.000 0.312 229 V C -1.127 174.790 176.094 -0.295 0.000 1.072 229 V CA -0.163 62.012 62.300 -0.208 0.000 0.937 229 V CB 2.411 34.099 31.823 -0.225 0.000 1.013 229 V HN 1.152 nan 8.190 nan 0.000 0.430 230 T N 6.238 120.513 114.554 -0.466 0.000 2.985 230 T HA 0.505 4.855 4.350 0.000 0.000 0.315 230 T C -0.198 174.144 174.700 -0.597 0.000 1.001 230 T CA 0.161 61.896 62.100 -0.607 0.000 1.016 230 T CB 0.964 69.260 68.868 -0.952 0.000 0.993 230 T HN 0.987 nan 8.240 nan 0.000 0.454 231 I N 1.843 122.171 120.570 -0.402 0.000 2.396 231 I HA 0.856 5.026 4.170 0.000 0.000 0.289 231 I C 0.544 176.395 176.117 -0.443 0.000 1.056 231 I CA -1.174 59.940 61.300 -0.311 0.000 1.365 231 I CB -0.459 37.401 38.000 -0.233 0.000 1.407 231 I HN 0.923 nan 8.210 nan 0.000 0.509 232 A N 5.653 128.282 122.820 -0.319 0.000 2.332 232 A HA 0.751 5.072 4.320 0.000 0.000 0.300 232 A C -0.895 176.630 177.584 -0.099 0.000 1.153 232 A CA -0.419 51.467 52.037 -0.252 0.000 0.764 232 A CB 0.280 19.245 19.000 -0.057 0.000 1.174 232 A HN 0.885 nan 8.150 nan 0.000 0.467 233 Y N 3.273 123.616 120.300 0.072 0.000 2.367 233 Y HA 0.391 4.941 4.550 0.000 0.000 0.342 233 Y C -2.079 173.860 175.900 0.065 0.000 0.979 233 Y CA -2.252 55.889 58.100 0.070 0.000 1.161 233 Y CB 0.840 39.333 38.460 0.056 0.000 1.155 233 Y HN 0.499 nan 8.280 nan 0.000 0.503 234 P HA 0.053 nan 4.420 nan 0.000 0.272 234 P C 0.326 177.700 177.300 0.124 0.000 1.230 234 P CA -0.033 63.155 63.100 0.148 0.000 0.788 234 P CB 1.611 33.398 31.700 0.144 0.000 0.949 235 S N 0.412 116.166 115.700 0.090 0.000 2.783 235 S HA 0.554 5.025 4.470 0.000 0.000 0.205 235 S C 0.287 174.919 174.600 0.053 0.000 0.910 235 S CA 0.743 58.984 58.200 0.069 0.000 0.861 235 S CB -0.333 62.902 63.200 0.058 0.000 0.830 235 S HN 0.615 nan 8.310 nan 0.000 0.630 236 A N 0.300 123.148 122.820 0.047 0.000 2.593 236 A HA 0.769 5.089 4.320 0.000 0.000 0.290 236 A C -2.717 174.888 177.584 0.036 0.000 1.126 236 A CA -0.899 51.160 52.037 0.037 0.000 0.695 236 A CB 0.148 19.166 19.000 0.029 0.000 1.290 236 A HN 0.403 nan 8.150 nan 0.000 0.414 237 P HA 0.474 nan 4.420 nan 0.000 0.265 237 P C 0.288 177.604 177.300 0.026 0.000 1.222 237 P CA 1.780 64.896 63.100 0.026 0.000 0.767 237 P CB -0.467 31.245 31.700 0.019 0.000 0.801 238 E N -1.232 118.985 120.200 0.028 0.000 2.586 238 E HA -0.125 4.225 4.350 0.000 0.000 0.259 238 E C 0.420 177.036 176.600 0.025 0.000 1.107 238 E CA 2.592 59.008 56.400 0.026 0.000 0.754 238 E CB -2.653 27.060 29.700 0.023 0.000 1.335 238 E HN 1.330 nan 8.360 nan 0.000 0.411 239 Q N -1.418 118.399 119.800 0.029 0.000 2.926 239 Q HA 0.905 5.245 4.340 0.000 0.000 0.186 239 Q C -0.100 175.918 176.000 0.030 0.000 1.066 239 Q CA 0.625 56.444 55.803 0.027 0.000 0.821 239 Q CB -0.572 28.183 28.738 0.028 0.000 2.959 239 Q HN 1.578 nan 8.270 nan 0.000 0.406 240 P HA 0.831 nan 4.420 nan 0.000 0.306 240 P C -2.335 174.990 177.300 0.041 0.000 1.309 240 P CA -0.232 62.886 63.100 0.031 0.000 0.759 240 P CB 0.697 32.413 31.700 0.028 0.000 1.314 241 P HA 0.551 nan 4.420 nan 0.000 0.307 241 P C 0.676 178.012 177.300 0.060 0.000 1.417 241 P CA 0.660 63.792 63.100 0.054 0.000 0.973 241 P CB 1.059 32.787 31.700 0.046 0.000 1.048 242 R N 1.768 122.319 120.500 0.085 0.000 2.120 242 R HA 0.457 4.798 4.340 0.000 0.000 0.234 242 R C 1.072 177.432 176.300 0.101 0.000 1.123 242 R CA 2.215 58.371 56.100 0.094 0.000 0.975 242 R CB -0.708 29.661 30.300 0.116 0.000 0.866 242 R HN 1.357 nan 8.270 nan 0.000 0.446 243 A N -1.501 121.381 122.820 0.103 0.000 2.573 243 A HA 0.537 4.857 4.320 0.000 0.000 0.312 243 A C -1.395 176.177 177.584 -0.019 0.000 1.041 243 A CA -0.498 51.577 52.037 0.064 0.000 0.880 243 A CB 0.455 19.527 19.000 0.120 0.000 1.249 243 A HN 0.554 nan 8.150 nan 0.000 0.385 244 L N 4.374 125.567 121.223 -0.050 0.000 2.353 244 L HA 0.605 4.946 4.340 0.000 0.000 0.270 244 L C -1.142 175.652 176.870 -0.126 0.000 1.003 244 L CA -0.666 54.112 54.840 -0.103 0.000 0.862 244 L CB 0.634 42.668 42.059 -0.042 0.000 1.221 244 L HN 0.619 nan 8.230 nan 0.000 0.430 245 I N 3.785 124.234 120.570 -0.203 0.000 2.307 245 I HA 0.259 4.429 4.170 0.000 0.000 0.289 245 I C 0.590 176.586 176.117 -0.200 0.000 1.021 245 I CA -0.175 61.022 61.300 -0.171 0.000 1.224 245 I CB 1.131 39.033 38.000 -0.162 0.000 1.376 245 I HN 0.498 nan 8.210 nan 0.000 0.470 246 T N 3.643 118.106 114.554 -0.153 0.000 2.875 246 T HA 0.703 5.053 4.350 0.000 0.000 0.284 246 T C -0.204 174.422 174.700 -0.124 0.000 0.995 246 T CA -0.682 61.323 62.100 -0.158 0.000 1.060 246 T CB 2.096 70.898 68.868 -0.109 0.000 0.967 246 T HN 0.206 nan 8.240 nan 0.000 0.476 247 V N 1.923 121.759 119.914 -0.131 0.000 2.444 247 V HA 0.735 4.855 4.120 0.000 0.000 0.294 247 V C 0.414 176.461 176.094 -0.078 0.000 1.022 247 V CA -1.083 61.160 62.300 -0.093 0.000 0.850 247 V CB 1.139 32.905 31.823 -0.095 0.000 0.992 247 V HN 1.261 nan 8.190 nan 0.000 0.426 248 K N 4.840 125.206 120.400 -0.058 0.000 2.248 248 K HA 0.747 5.067 4.320 0.000 0.000 0.281 248 K C -0.923 175.654 176.600 -0.039 0.000 1.054 248 K CA -0.332 55.923 56.287 -0.053 0.000 0.903 248 K CB 0.810 33.278 32.500 -0.052 0.000 1.077 248 K HN 0.509 nan 8.250 nan 0.000 0.474 249 L N 1.065 122.266 121.223 -0.038 0.000 2.387 249 L HA 0.459 4.799 4.340 0.000 0.000 0.266 249 L C 1.244 178.086 176.870 -0.047 0.000 1.059 249 L CA -0.086 54.742 54.840 -0.020 0.000 0.801 249 L CB 2.207 44.269 42.059 0.004 0.000 1.223 249 L HN 0.732 nan 8.230 nan 0.000 0.456 250 S N -0.240 115.427 115.700 -0.054 0.000 2.481 250 S HA 0.514 4.984 4.470 0.000 0.000 0.243 250 S C -0.078 174.487 174.600 -0.057 0.000 1.152 250 S CA -0.619 57.544 58.200 -0.062 0.000 1.168 250 S CB -0.354 62.803 63.200 -0.071 0.000 0.835 250 S HN 0.623 nan 8.310 nan 0.000 0.474 251 Q N 0.266 120.033 119.800 -0.054 0.000 2.377 251 Q HA 0.572 4.912 4.340 0.000 0.000 0.279 251 Q C -0.458 175.502 176.000 -0.067 0.000 1.049 251 Q CA -0.757 55.017 55.803 -0.048 0.000 0.825 251 Q CB 2.077 30.798 28.738 -0.027 0.000 1.401 251 Q HN 0.510 nan 8.270 nan 0.000 0.404 252 L N 2.240 123.424 121.223 -0.064 0.000 2.720 252 L HA 0.091 4.431 4.340 0.000 0.000 0.289 252 L C -1.878 174.934 176.870 -0.095 0.000 1.232 252 L CA -0.313 54.470 54.840 -0.096 0.000 0.915 252 L CB -1.459 40.582 42.059 -0.031 0.000 1.184 252 L HN 0.434 nan 8.230 nan 0.000 0.491 253 P HA 0.309 nan 4.420 nan 0.000 0.265 253 P C -0.943 176.344 177.300 -0.021 0.000 1.187 253 P CA -0.106 62.881 63.100 -0.190 0.000 0.766 253 P CB 0.578 32.013 31.700 -0.441 0.000 0.820 254 L N 0.411 121.612 121.223 -0.037 0.000 2.325 254 L HA 0.751 5.091 4.340 0.000 0.000 0.279 254 L C 1.584 178.427 176.870 -0.045 0.000 1.054 254 L CA -0.467 54.347 54.840 -0.043 0.000 0.804 254 L CB -0.240 41.769 42.059 -0.083 0.000 1.200 254 L HN 0.372 nan 8.230 nan 0.000 0.436 255 R N 0.615 121.061 120.500 -0.090 0.000 2.437 255 R HA 0.583 4.923 4.340 0.000 0.000 0.257 255 R C 0.638 176.942 176.300 0.005 0.000 0.927 255 R CA 0.562 56.622 56.100 -0.066 0.000 1.078 255 R CB -0.138 30.037 30.300 -0.208 0.000 1.161 255 R HN 0.734 nan 8.270 nan 0.000 0.529 256 S N -0.006 115.673 115.700 -0.036 0.000 2.592 256 S HA 0.650 5.120 4.470 0.000 0.000 0.275 256 S C -1.399 173.154 174.600 -0.078 0.000 1.169 256 S CA -0.576 57.616 58.200 -0.014 0.000 0.958 256 S CB 0.596 63.804 63.200 0.012 0.000 1.095 256 S HN 0.805 nan 8.310 nan 0.000 0.471 257 L N 2.527 123.707 121.223 -0.072 0.000 2.283 257 L HA 1.078 5.418 4.340 0.000 0.000 0.259 257 L C -1.417 175.384 176.870 -0.116 0.000 1.027 257 L CA -1.061 53.684 54.840 -0.158 0.000 0.828 257 L CB 1.269 43.203 42.059 -0.207 0.000 1.380 257 L HN 0.562 nan 8.230 nan 0.000 0.425 258 L N -3.166 117.938 121.223 -0.198 0.000 2.612 258 L HA 0.551 4.891 4.340 0.000 0.000 0.256 258 L C -1.919 174.880 176.870 -0.119 0.000 0.949 258 L CA -0.669 54.131 54.840 -0.067 0.000 0.867 258 L CB 1.055 43.102 42.059 -0.020 0.000 1.417 258 L HN 0.681 nan 8.230 nan 0.000 0.414 259 W N 1.681 122.954 121.300 -0.045 0.000 2.437 259 W HA 0.674 5.334 4.660 0.000 0.000 0.312 259 W C 1.266 177.765 176.519 -0.034 0.000 1.242 259 W CA 0.290 57.614 57.345 -0.035 0.000 1.340 259 W CB 1.393 30.860 29.460 0.011 0.000 1.327 259 W HN 0.889 nan 8.180 nan 0.000 0.476 260 A N 3.425 126.302 122.820 0.095 0.000 1.933 260 A HA -0.144 4.176 4.320 0.000 0.000 0.218 260 A C 0.873 178.540 177.584 0.137 0.000 1.175 260 A CA 1.903 53.988 52.037 0.080 0.000 0.628 260 A CB -0.472 18.540 19.000 0.020 0.000 0.814 260 A HN 0.677 nan 8.150 nan 0.000 0.444 261 N N -4.381 114.435 118.700 0.194 0.000 3.179 261 N HA 0.365 5.105 4.740 0.000 0.000 0.250 261 N C -0.073 175.614 175.510 0.295 0.000 1.507 261 N CA 0.234 53.395 53.050 0.185 0.000 0.883 261 N CB 0.348 38.906 38.487 0.117 0.000 1.435 261 N HN 0.053 nan 8.380 nan 0.000 0.532 262 E N -0.818 119.487 120.200 0.174 0.000 2.526 262 E HA 0.032 4.383 4.350 0.000 0.000 0.198 262 E C 0.959 177.718 176.600 0.265 0.000 1.091 262 E CA 1.122 57.609 56.400 0.146 0.000 0.880 262 E CB -0.572 29.116 29.700 -0.019 0.000 0.873 262 E HN 0.557 nan 8.360 nan 0.000 0.527 263 S N -2.001 113.852 115.700 0.256 0.000 2.787 263 S HA 0.603 5.073 4.470 0.000 0.000 0.255 263 S C -0.009 174.674 174.600 0.138 0.000 1.051 263 S CA 0.663 58.978 58.200 0.191 0.000 1.124 263 S CB 0.537 63.800 63.200 0.105 0.000 1.104 263 S HN 1.066 nan 8.310 nan 0.000 0.623 264 A N 1.415 124.315 122.820 0.134 0.000 2.513 264 A HA 0.678 4.998 4.320 0.000 0.000 0.296 264 A C -1.327 176.203 177.584 -0.090 0.000 1.052 264 A CA -0.572 51.461 52.037 -0.007 0.000 0.714 264 A CB 0.968 19.964 19.000 -0.006 0.000 1.279 264 A HN 0.534 nan 8.150 nan 0.000 0.397 265 I N 2.717 123.113 120.570 -0.291 0.000 2.465 265 I HA 0.707 4.877 4.170 0.000 0.000 0.291 265 I C -1.317 174.559 176.117 -0.400 0.000 1.014 265 I CA -0.874 60.144 61.300 -0.470 0.000 1.093 265 I CB 1.688 39.110 38.000 -0.964 0.000 1.267 265 I HN 0.390 nan 8.210 nan 0.000 0.431 266 V N 7.136 126.811 119.914 -0.398 0.000 2.567 266 V HA 0.822 4.942 4.120 0.000 0.000 0.289 266 V C 0.289 176.122 176.094 -0.434 0.000 1.049 266 V CA -0.091 61.938 62.300 -0.451 0.000 0.969 266 V CB 1.216 32.622 31.823 -0.696 0.000 0.995 266 V HN 0.883 nan 8.190 nan 0.000 0.471 267 A N 3.924 126.518 122.820 -0.376 0.000 2.517 267 A HA 0.944 5.264 4.320 0.000 0.000 0.297 267 A C -0.708 176.723 177.584 -0.255 0.000 1.050 267 A CA -0.049 51.811 52.037 -0.296 0.000 0.694 267 A CB 1.821 20.665 19.000 -0.261 0.000 1.277 267 A HN 1.452 nan 8.150 nan 0.000 0.400 268 A N 0.571 123.263 122.820 -0.215 0.000 2.515 268 A HA 1.028 5.348 4.320 0.000 0.000 0.296 268 A C 0.187 177.675 177.584 -0.160 0.000 1.094 268 A CA 0.033 51.956 52.037 -0.190 0.000 0.718 268 A CB 1.590 20.460 19.000 -0.217 0.000 1.307 268 A HN 2.523 nan 8.150 nan 0.000 0.408 269 G N -1.106 107.602 108.800 -0.152 0.000 2.696 269 G HA2 0.379 4.339 3.960 0.000 0.000 0.151 269 G HA3 0.379 4.339 3.960 0.000 0.000 0.151 269 G C -0.277 174.513 174.900 -0.184 0.000 1.197 269 G CA -0.098 44.893 45.100 -0.183 0.000 1.053 269 G HN 0.530 nan 8.290 nan 0.000 0.546 270 Y N 2.062 122.283 120.300 -0.132 0.000 2.736 270 Y HA -0.021 4.529 4.550 0.000 0.000 0.298 270 Y C 2.846 178.703 175.900 -0.072 0.000 1.156 270 Y CA 1.605 59.647 58.100 -0.097 0.000 1.384 270 Y CB -0.946 37.443 38.460 -0.117 0.000 0.976 270 Y HN 0.566 nan 8.280 nan 0.000 0.556 271 N N -1.135 117.585 118.700 0.034 0.000 2.143 271 N HA 0.174 4.914 4.740 0.000 0.000 0.190 271 N C 1.575 177.095 175.510 0.017 0.000 1.058 271 N CA 3.232 56.292 53.050 0.016 0.000 0.860 271 N CB -0.880 37.603 38.487 -0.007 0.000 1.044 271 N HN 0.512 nan 8.380 nan 0.000 0.445 272 Y N -2.899 117.399 120.300 -0.004 0.000 2.698 272 Y HA 0.492 5.042 4.550 0.000 0.000 0.346 272 Y C 1.437 177.377 175.900 0.066 0.000 1.094 272 Y CA 0.738 58.865 58.100 0.045 0.000 1.397 272 Y CB -0.989 37.534 38.460 0.105 0.000 1.260 272 Y HN 1.231 nan 8.280 nan 0.000 0.509 273 S N 4.127 119.852 115.700 0.042 0.000 2.580 273 S HA 0.619 5.089 4.470 0.000 0.000 0.274 273 S C -2.340 172.165 174.600 -0.159 0.000 1.329 273 S CA -0.677 57.508 58.200 -0.024 0.000 1.036 273 S CB -0.344 62.866 63.200 0.017 0.000 0.919 273 S HN 0.538 nan 8.310 nan 0.000 0.515 274 P HA 0.470 nan 4.420 nan 0.000 0.281 274 P C 0.012 177.185 177.300 -0.212 0.000 1.252 274 P CA -0.245 62.664 63.100 -0.318 0.000 0.778 274 P CB 0.474 31.904 31.700 -0.450 0.000 0.895 275 I N 3.140 123.598 120.570 -0.186 0.000 2.713 275 I HA 0.470 4.640 4.170 0.000 0.000 0.300 275 I C -0.120 175.842 176.117 -0.260 0.000 1.009 275 I CA -0.855 60.338 61.300 -0.178 0.000 1.305 275 I CB 0.148 38.043 38.000 -0.175 0.000 1.430 275 I HN 0.374 nan 8.210 nan 0.000 0.546 276 L N 4.987 126.041 121.223 -0.282 0.000 2.316 276 L HA 0.787 5.127 4.340 0.000 0.000 0.280 276 L C -0.018 176.636 176.870 -0.360 0.000 1.006 276 L CA -0.656 54.022 54.840 -0.269 0.000 0.836 276 L CB 0.666 42.640 42.059 -0.142 0.000 1.221 276 L HN 1.193 nan 8.230 nan 0.000 0.418 277 L N 3.334 124.340 121.223 -0.362 0.000 2.360 277 L HA 0.954 5.295 4.340 0.000 0.000 0.271 277 L C 0.359 177.094 176.870 -0.224 0.000 1.057 277 L CA 0.052 54.694 54.840 -0.329 0.000 0.803 277 L CB 0.783 42.635 42.059 -0.344 0.000 1.207 277 L HN 0.808 nan 8.230 nan 0.000 0.445 278 Q N 1.981 121.692 119.800 -0.150 0.000 3.021 278 Q HA 0.621 4.961 4.340 0.000 0.000 0.234 278 Q C 0.113 176.097 176.000 -0.027 0.000 0.930 278 Q CA -0.096 55.661 55.803 -0.076 0.000 0.714 278 Q CB 0.762 29.477 28.738 -0.039 0.000 1.325 278 Q HN 2.241 nan 8.270 nan 0.000 0.473 279 G N -0.397 108.395 108.800 -0.012 0.000 2.539 279 G HA2 0.554 4.514 3.960 0.000 0.000 0.258 279 G HA3 0.554 4.514 3.960 0.000 0.000 0.258 279 G C 0.636 175.632 174.900 0.161 0.000 1.202 279 G CA 0.837 45.978 45.100 0.069 0.000 0.851 279 G HN 1.275 nan 8.290 nan 0.000 0.556 280 N N -0.872 117.937 118.700 0.181 0.000 2.836 280 N HA 0.479 5.219 4.740 0.000 0.000 0.311 280 N C 1.041 176.667 175.510 0.193 0.000 0.752 280 N CA 1.173 54.319 53.050 0.161 0.000 1.351 280 N CB -0.546 37.993 38.487 0.086 0.000 1.334 280 N HN 1.058 nan 8.380 nan 0.000 1.396 286 H N 0.139 119.177 119.070 -0.054 0.000 2.941 286 H HA 0.372 4.928 4.556 0.000 0.000 0.291 286 H C 0.381 175.688 175.328 -0.036 0.000 1.361 286 H CA 0.419 56.436 56.048 -0.051 0.000 1.606 286 H CB 1.187 30.920 29.762 -0.047 0.000 1.848 286 H HN 0.213 nan 8.280 nan 0.000 0.601 287 T N 0.586 115.138 114.554 -0.004 0.000 2.995 287 T HA 0.173 4.523 4.350 0.000 0.000 0.269 287 T C 1.452 176.171 174.700 0.032 0.000 1.091 287 T CA 1.511 63.617 62.100 0.011 0.000 1.128 287 T CB 0.096 68.957 68.868 -0.012 0.000 0.891 287 T HN 0.774 nan 8.240 nan 0.000 0.492 288 R N -0.622 119.903 120.500 0.041 0.000 3.682 288 R HA 0.610 4.950 4.340 0.000 0.000 0.263 288 R C -0.489 175.858 176.300 0.079 0.000 0.907 288 R CA 0.375 56.514 56.100 0.065 0.000 0.758 288 R CB -0.566 29.761 30.300 0.044 0.000 1.758 288 R HN 0.157 nan 8.270 nan 0.000 0.430 289 D N -2.826 117.612 120.400 0.063 0.000 3.808 289 D HA 0.939 5.579 4.640 0.000 0.000 0.179 289 D C 0.209 176.535 176.300 0.043 0.000 1.365 289 D CA 0.927 54.956 54.000 0.048 0.000 1.305 289 D CB 0.164 41.005 40.800 0.067 0.000 1.303 289 D HN 2.359 nan 8.370 nan 0.000 0.438 290 L N 0.057 121.324 121.223 0.073 0.000 2.722 290 L HA 0.697 5.037 4.340 0.000 0.000 0.244 290 L C -0.462 176.513 176.870 0.175 0.000 1.023 290 L CA 0.551 55.483 54.840 0.153 0.000 0.988 290 L CB 0.365 42.531 42.059 0.178 0.000 1.245 290 L HN 1.351 nan 8.230 nan 0.000 0.508 291 D N 0.122 120.596 120.400 0.123 0.000 2.654 291 D HA 1.060 5.700 4.640 0.000 0.000 0.255 291 D C 0.657 176.997 176.300 0.067 0.000 1.101 291 D CA 0.184 54.237 54.000 0.090 0.000 1.116 291 D CB 2.193 43.029 40.800 0.060 0.000 1.348 291 D HN 2.220 nan 8.370 nan 0.000 0.609 292 A N -1.017 121.828 122.820 0.042 0.000 2.568 292 A HA 0.641 4.961 4.320 0.000 0.000 0.287 292 A C 1.477 179.070 177.584 0.015 0.000 0.967 292 A CA 1.123 53.173 52.037 0.022 0.000 1.004 292 A CB 0.059 19.064 19.000 0.008 0.000 1.233 292 A HN 1.012 nan 8.150 nan 0.000 0.513 293 G N 0.407 109.218 108.800 0.019 0.000 2.670 293 G HA2 0.341 4.301 3.960 0.000 0.000 0.215 293 G HA3 0.341 4.301 3.960 0.000 0.000 0.215 293 G C 1.067 175.973 174.900 0.010 0.000 1.359 293 G CA 0.839 45.947 45.100 0.013 0.000 0.897 293 G HN 0.896 nan 8.290 nan 0.000 0.552 294 T N 0.318 114.879 114.554 0.012 0.000 2.778 294 T HA 0.402 4.752 4.350 0.000 0.000 0.282 294 T C 0.711 175.416 174.700 0.008 0.000 0.983 294 T CA 1.010 63.115 62.100 0.010 0.000 1.193 294 T CB -0.330 68.545 68.868 0.012 0.000 0.938 294 T HN 1.114 nan 8.240 nan 0.000 0.523 295 S N 0.345 116.048 115.700 0.005 0.000 2.924 295 S HA 0.507 4.977 4.470 0.000 0.000 0.244 295 S C 1.309 175.910 174.600 0.001 0.000 0.842 295 S CA 0.451 58.653 58.200 0.002 0.000 1.086 295 S CB -0.464 62.736 63.200 -0.000 0.000 1.295 295 S HN 1.115 nan 8.310 nan 0.000 0.500 296 K N 1.934 122.336 120.400 0.002 0.000 2.155 296 K HA 0.339 4.659 4.320 0.000 0.000 0.230 296 K C 1.002 177.602 176.600 0.000 0.000 0.880 296 K CA 1.895 58.182 56.287 0.001 0.000 1.043 296 K CB -1.761 30.740 32.500 0.002 0.000 0.619 296 K HN 1.552 nan 8.250 nan 0.000 0.681 297 T N -2.893 111.661 114.554 0.000 0.000 2.894 297 T HA 0.680 5.030 4.350 0.000 0.000 0.309 297 T C 0.120 174.820 174.700 -0.000 0.000 1.208 297 T CA 0.344 62.444 62.100 -0.000 0.000 1.016 297 T CB 0.993 69.861 68.868 -0.000 0.000 1.192 297 T HN 1.327 nan 8.240 nan 0.000 0.491 298 S N -0.633 115.066 115.700 -0.001 0.000 2.874 298 S HA 0.977 5.447 4.470 0.000 0.000 0.318 298 S C -0.248 174.351 174.600 -0.001 0.000 1.109 298 S CA -0.268 57.931 58.200 -0.001 0.000 0.878 298 S CB 0.481 63.679 63.200 -0.002 0.000 1.307 298 S HN 2.177 nan 8.310 nan 0.000 0.592 299 F N 0.931 120.881 119.950 -0.001 0.000 2.794 299 F HA 0.760 5.287 4.527 0.000 0.000 0.353 299 F C 0.579 176.377 175.800 -0.002 0.000 1.371 299 F CA 0.538 58.537 58.000 -0.001 0.000 1.173 299 F CB 0.211 39.211 39.000 -0.001 0.000 1.693 299 F HN 1.156 nan 8.300 nan 0.000 0.606 300 T N -2.546 112.007 114.554 -0.003 0.000 3.221 300 T HA 0.385 4.735 4.350 0.000 0.000 0.250 300 T C 1.611 176.309 174.700 -0.003 0.000 0.988 300 T CA 2.079 64.177 62.100 -0.003 0.000 1.163 300 T CB -0.870 67.996 68.868 -0.004 0.000 1.098 300 T HN 1.386 nan 8.240 nan 0.000 0.422 301 H N -0.166 118.901 119.070 -0.004 0.000 2.399 301 H HA 0.581 5.137 4.556 0.000 0.000 0.300 301 H C 2.226 177.552 175.328 -0.003 0.000 1.048 301 H CA 2.412 58.458 56.048 -0.004 0.000 1.370 301 H CB -0.591 29.168 29.762 -0.005 0.000 1.428 301 H HN 0.781 nan 8.280 nan 0.000 0.534 302 T N -2.474 112.078 114.554 -0.003 0.000 3.464 302 T HA 0.570 4.920 4.350 0.000 0.000 0.222 302 T C 1.327 176.026 174.700 -0.002 0.000 0.982 302 T CA 0.880 62.978 62.100 -0.003 0.000 1.132 302 T CB 0.353 69.220 68.868 -0.003 0.000 1.226 302 T HN 1.561 nan 8.240 nan 0.000 0.346 303 G N -0.595 108.204 108.800 -0.002 0.000 2.169 303 G HA2 0.558 4.518 3.960 0.000 0.000 0.286 303 G HA3 0.558 4.518 3.960 0.000 0.000 0.286 303 G C -0.165 174.734 174.900 -0.002 0.000 1.742 303 G CA 0.710 45.809 45.100 -0.002 0.000 0.904 303 G HN 1.743 nan 8.290 nan 0.000 0.735 304 N N -1.291 117.408 118.700 -0.002 0.000 2.614 304 N HA 0.507 5.248 4.740 0.000 0.000 0.276 304 N C 0.665 176.173 175.510 -0.002 0.000 1.119 304 N CA 2.466 55.515 53.050 -0.002 0.000 0.742 304 N CB -1.606 36.880 38.487 -0.001 0.000 0.900 304 N HN 2.970 nan 8.380 nan 0.000 0.549 305 T N -1.676 112.876 114.554 -0.002 0.000 3.486 305 T HA 0.923 5.274 4.350 0.000 0.000 0.375 305 T C 0.708 175.406 174.700 -0.004 0.000 1.459 305 T CA 0.785 62.883 62.100 -0.003 0.000 1.151 305 T CB 0.353 69.219 68.868 -0.004 0.000 1.336 305 T HN 2.418 nan 8.240 nan 0.000 0.477 306 G N 0.649 109.447 108.800 -0.004 0.000 2.372 306 G HA2 0.636 4.596 3.960 0.000 0.000 0.207 306 G HA3 0.636 4.596 3.960 0.000 0.000 0.207 306 G C -0.199 174.698 174.900 -0.005 0.000 1.473 306 G CA 1.036 46.133 45.100 -0.005 0.000 1.183 306 G HN 1.348 nan 8.290 nan 0.000 0.607 307 E N 0.298 120.495 120.200 -0.006 0.000 2.402 307 E HA 0.872 5.222 4.350 0.000 0.000 0.261 307 E C 1.446 178.041 176.600 -0.009 0.000 0.823 307 E CA 0.687 57.083 56.400 -0.006 0.000 1.205 307 E CB 0.033 29.730 29.700 -0.007 0.000 1.431 307 E HN 2.391 nan 8.360 nan 0.000 0.518 308 G N -2.328 106.465 108.800 -0.012 0.000 2.219 308 G HA2 0.652 4.612 3.960 0.000 0.000 0.304 308 G HA3 0.652 4.612 3.960 0.000 0.000 0.304 308 G C -0.737 174.152 174.900 -0.019 0.000 1.712 308 G CA 0.680 45.771 45.100 -0.016 0.000 0.905 308 G HN 1.190 nan 8.290 nan 0.000 0.706 309 R N -0.892 119.595 120.500 -0.022 0.000 2.664 309 R HA 1.017 5.357 4.340 0.000 0.000 0.260 309 R C -0.449 175.834 176.300 -0.029 0.000 1.062 309 R CA 0.764 56.849 56.100 -0.025 0.000 0.902 309 R CB 0.792 31.079 30.300 -0.021 0.000 1.258 309 R HN 2.399 nan 8.270 nan 0.000 0.465 310 E N -0.569 119.611 120.200 -0.033 0.000 4.071 310 E HA 0.543 4.893 4.350 0.000 0.000 0.230 310 E C 0.005 176.583 176.600 -0.037 0.000 1.138 310 E CA 0.584 56.963 56.400 -0.035 0.000 1.388 310 E CB -0.035 29.640 29.700 -0.042 0.000 1.220 310 E HN 1.774 nan 8.360 nan 0.000 0.404 338 S N 0.145 115.851 115.700 0.010 0.000 2.579 338 S HA 0.874 5.344 4.470 0.000 0.000 0.272 338 S C 0.066 174.677 174.600 0.019 0.000 1.141 338 S CA -0.833 57.376 58.200 0.015 0.000 0.843 338 S CB 0.740 63.948 63.200 0.013 0.000 1.122 338 S HN 1.535 nan 8.310 nan 0.000 0.468 339 L N 1.355 122.594 121.223 0.026 0.000 2.601 339 L HA 0.478 4.818 4.340 0.000 0.000 0.277 339 L C -1.734 175.157 176.870 0.034 0.000 1.219 339 L CA -0.731 54.128 54.840 0.032 0.000 0.915 339 L CB -1.118 40.967 42.059 0.043 0.000 1.160 339 L HN 0.755 nan 8.230 nan 0.000 0.494 340 P HA 0.336 nan 4.420 nan 0.000 0.237 340 P C -0.468 176.862 177.300 0.050 0.000 1.788 340 P CA 0.174 63.293 63.100 0.031 0.000 1.061 340 P CB -0.230 31.485 31.700 0.025 0.000 1.967 341 T N -0.894 113.696 114.554 0.060 0.000 2.853 341 T HA 0.358 4.708 4.350 0.000 0.000 0.311 341 T C 1.676 176.424 174.700 0.079 0.000 1.307 341 T CA -0.266 61.895 62.100 0.102 0.000 1.019 341 T CB 1.439 70.389 68.868 0.137 0.000 1.264 341 T HN -0.115 nan 8.240 nan 0.000 0.497 342 V N 0.801 120.777 119.914 0.104 0.000 2.252 342 V HA -0.140 3.980 4.120 0.000 0.000 0.249 342 V C 1.267 177.296 176.094 -0.109 0.000 1.056 342 V CA 1.614 63.881 62.300 -0.054 0.000 1.022 342 V CB -1.019 30.727 31.823 -0.129 0.000 0.641 342 V HN 0.811 nan 8.190 nan 0.000 0.445 343 H N -1.408 117.733 119.070 0.118 0.000 2.534 343 H HA 0.506 5.062 4.556 0.000 0.000 0.364 343 H C 0.033 175.393 175.328 0.052 0.000 1.328 343 H CA 0.267 56.363 56.048 0.080 0.000 1.415 343 H CB 1.637 31.460 29.762 0.102 0.000 1.573 343 H HN 0.576 nan 8.280 nan 0.000 0.601 344 Q N -0.385 119.520 119.800 0.176 0.000 2.043 344 Q HA 0.063 4.403 4.340 0.000 0.000 0.219 344 Q C 0.256 176.307 176.000 0.084 0.000 0.762 344 Q CA -0.117 55.747 55.803 0.100 0.000 0.943 344 Q CB 0.990 29.764 28.738 0.060 0.000 1.194 344 Q HN 0.448 nan 8.270 nan 0.000 0.447 345 N N 0.066 118.822 118.700 0.092 0.000 3.245 345 N HA 0.484 5.224 4.740 0.000 0.000 0.333 345 N C -0.283 175.241 175.510 0.023 0.000 1.403 345 N CA 0.314 53.398 53.050 0.057 0.000 0.648 345 N CB 0.060 38.575 38.487 0.048 0.000 1.572 345 N HN 0.056 nan 8.380 nan 0.000 0.516 346 M N 0.738 120.316 119.600 -0.036 0.000 2.255 346 M HA 0.447 4.927 4.480 0.000 0.000 0.336 346 M C 0.573 176.740 176.300 -0.222 0.000 1.135 346 M CA -0.432 54.772 55.300 -0.160 0.000 1.145 346 M CB -0.444 31.981 32.600 -0.292 0.000 1.473 346 M HN 0.340 nan 8.290 nan 0.000 0.462 347 I N 1.940 122.325 120.570 -0.308 0.000 2.882 347 I HA 0.457 4.627 4.170 0.000 0.000 0.286 347 I C 1.190 177.141 176.117 -0.277 0.000 1.139 347 I CA 0.868 61.954 61.300 -0.356 0.000 1.379 347 I CB 1.200 39.011 38.000 -0.315 0.000 1.410 347 I HN 0.940 nan 8.210 nan 0.000 0.594 348 A N 4.062 126.774 122.820 -0.180 0.000 2.068 348 A HA 0.310 4.630 4.320 0.000 0.000 0.206 348 A C 0.547 178.113 177.584 -0.029 0.000 1.822 348 A CA 0.701 52.682 52.037 -0.094 0.000 0.899 348 A CB 0.026 19.006 19.000 -0.033 0.000 1.251 348 A HN 0.719 nan 8.150 nan 0.000 0.599 349 T N -2.077 112.486 114.554 0.014 0.000 2.883 349 T HA 0.685 5.035 4.350 0.000 0.000 0.301 349 T C -1.124 173.630 174.700 0.089 0.000 1.158 349 T CA -0.524 61.618 62.100 0.070 0.000 1.007 349 T CB 1.322 70.264 68.868 0.124 0.000 1.186 349 T HN 0.238 nan 8.240 nan 0.000 0.499 350 L N 0.819 122.099 121.223 0.095 0.000 2.333 350 L HA 0.859 5.199 4.340 0.000 0.000 0.280 350 L C 0.449 177.424 176.870 0.174 0.000 1.004 350 L CA -1.045 53.882 54.840 0.146 0.000 0.820 350 L CB 1.461 43.529 42.059 0.016 0.000 1.247 350 L HN 1.057 nan 8.230 nan 0.000 0.416 351 R N 3.332 123.983 120.500 0.252 0.000 2.599 351 R HA 0.788 5.128 4.340 0.000 0.000 0.295 351 R C -2.979 173.499 176.300 0.296 0.000 0.963 351 R CA -1.907 54.346 56.100 0.256 0.000 0.883 351 R CB 0.625 31.090 30.300 0.275 0.000 1.171 351 R HN 0.318 nan 8.270 nan 0.000 0.450 352 P HA 0.130 nan 4.420 nan 0.000 0.266 352 P C -0.579 176.873 177.300 0.254 0.000 1.195 352 P CA 0.325 63.581 63.100 0.261 0.000 0.768 352 P CB 0.402 32.218 31.700 0.193 0.000 0.838 353 Y N 2.520 122.866 120.300 0.078 0.000 2.652 353 Y HA 0.558 5.108 4.550 0.000 0.000 0.275 353 Y C -0.012 175.865 175.900 -0.039 0.000 1.133 353 Y CA 0.335 58.400 58.100 -0.058 0.000 1.246 353 Y CB 0.730 39.092 38.460 -0.164 0.000 1.334 353 Y HN 0.456 nan 8.280 nan 0.000 0.493 354 A N -0.162 122.706 122.820 0.080 0.000 2.604 354 A HA 0.749 5.070 4.320 0.000 0.000 0.295 354 A C -0.637 176.989 177.584 0.070 0.000 1.067 354 A CA -0.139 51.899 52.037 0.001 0.000 0.683 354 A CB 1.013 20.024 19.000 0.018 0.000 1.281 354 A HN 0.660 nan 8.150 nan 0.000 0.407 355 G N -1.516 107.307 108.800 0.038 0.000 2.313 355 G HA2 0.797 4.757 3.960 0.000 0.000 0.296 355 G HA3 0.797 4.757 3.960 0.000 0.000 0.296 355 G C -0.329 174.592 174.900 0.036 0.000 1.356 355 G CA 0.676 45.809 45.100 0.055 0.000 0.833 355 G HN 1.690 nan 8.290 nan 0.000 0.552 356 T N -1.114 113.464 114.554 0.040 0.000 2.893 356 T HA 0.938 5.288 4.350 0.000 0.000 0.281 356 T C -1.384 173.334 174.700 0.031 0.000 1.027 356 T CA -0.200 61.918 62.100 0.030 0.000 0.953 356 T CB -0.001 68.885 68.868 0.029 0.000 1.434 356 T HN 1.242 nan 8.240 nan 0.000 0.597 357 P HA 0.457 nan 4.420 nan 0.000 0.264 357 P C 1.182 178.496 177.300 0.025 0.000 1.236 357 P CA 0.925 64.037 63.100 0.021 0.000 0.811 357 P CB -1.019 30.690 31.700 0.014 0.000 0.840 358 G N 1.097 109.914 108.800 0.028 0.000 2.205 358 G HA2 -0.153 3.808 3.960 0.000 0.000 0.269 358 G HA3 -0.153 3.808 3.960 0.000 0.000 0.269 358 G C 0.324 175.254 174.900 0.050 0.000 0.977 358 G CA 0.781 45.899 45.100 0.030 0.000 0.652 358 G HN 1.205 nan 8.290 nan 0.000 0.539 359 N N -0.597 118.136 118.700 0.055 0.000 2.314 359 N HA 0.801 5.541 4.740 0.000 0.000 0.304 359 N C -0.478 175.082 175.510 0.083 0.000 1.073 359 N CA -0.186 52.906 53.050 0.070 0.000 0.822 359 N CB 1.434 39.956 38.487 0.058 0.000 1.280 359 N HN 0.509 nan 8.380 nan 0.000 0.489 360 I N 1.168 121.799 120.570 0.103 0.000 2.433 360 I HA 0.374 4.544 4.170 0.000 0.000 0.292 360 I C 1.111 177.316 176.117 0.147 0.000 1.001 360 I CA -0.667 60.711 61.300 0.130 0.000 1.119 360 I CB 2.443 40.533 38.000 0.149 0.000 1.289 360 I HN 0.853 nan 8.210 nan 0.000 0.438 361 T N 1.171 115.817 114.554 0.153 0.000 2.969 361 T HA 0.526 4.876 4.350 0.000 0.000 0.250 361 T C 0.344 175.149 174.700 0.175 0.000 1.021 361 T CA -0.150 62.036 62.100 0.143 0.000 1.003 361 T CB 0.661 69.588 68.868 0.097 0.000 1.040 361 T HN 0.613 nan 8.240 nan 0.000 0.492 362 A N 1.174 124.128 122.820 0.224 0.000 2.540 362 A HA 0.706 5.026 4.320 0.000 0.000 0.297 362 A C -1.446 176.329 177.584 0.318 0.000 1.056 362 A CA -1.208 50.946 52.037 0.195 0.000 0.700 362 A CB 0.993 20.089 19.000 0.159 0.000 1.280 362 A HN 0.589 nan 8.150 nan 0.000 0.398 363 F N -0.291 119.755 119.950 0.158 0.000 2.599 363 F HA 0.869 5.396 4.527 0.000 0.000 0.311 363 F C 0.042 175.933 175.800 0.151 0.000 1.076 363 F CA -0.632 57.461 58.000 0.156 0.000 0.937 363 F CB 1.586 40.656 39.000 0.117 0.000 1.282 363 F HN 0.526 nan 8.300 nan 0.000 0.460 364 T N -0.463 114.235 114.554 0.240 0.000 2.895 364 T HA 0.668 5.018 4.350 0.000 0.000 0.283 364 T C -0.475 174.436 174.700 0.351 0.000 1.014 364 T CA -0.678 61.504 62.100 0.136 0.000 1.037 364 T CB 1.363 70.227 68.868 -0.006 0.000 1.006 364 T HN 0.923 nan 8.240 nan 0.000 0.468 365 S N 0.894 116.826 115.700 0.387 0.000 2.478 365 S HA 0.619 5.090 4.470 0.000 0.000 0.312 365 S C -0.271 174.509 174.600 0.300 0.000 1.094 365 S CA -0.820 57.625 58.200 0.408 0.000 1.081 365 S CB 1.515 65.138 63.200 0.705 0.000 1.007 365 S HN 0.789 nan 8.310 nan 0.000 0.475 366 S N 2.230 118.039 115.700 0.181 0.000 2.541 366 S HA 0.780 5.250 4.470 0.000 0.000 0.283 366 S C 0.262 174.901 174.600 0.066 0.000 1.196 366 S CA -0.299 57.983 58.200 0.137 0.000 1.062 366 S CB 0.485 63.746 63.200 0.101 0.000 1.009 366 S HN 1.187 nan 8.310 nan 0.000 0.502 367 G N 1.730 110.601 108.800 0.120 0.000 2.519 367 G HA2 0.449 4.409 3.960 0.000 0.000 0.307 367 G HA3 0.449 4.409 3.960 0.000 0.000 0.307 367 G C 0.534 175.463 174.900 0.049 0.000 1.266 367 G CA -0.609 44.526 45.100 0.058 0.000 0.970 367 G HN 0.659 nan 8.290 nan 0.000 0.481 368 T N 0.377 114.933 114.554 0.004 0.000 2.962 368 T HA -0.089 4.261 4.350 0.000 0.000 0.270 368 T C 1.778 176.503 174.700 0.042 0.000 1.088 368 T CA 1.558 63.666 62.100 0.012 0.000 1.127 368 T CB -0.040 68.820 68.868 -0.014 0.000 0.883 368 T HN 0.706 nan 8.240 nan 0.000 0.493 369 D N 0.652 121.099 120.400 0.078 0.000 2.355 369 D HA 0.137 4.777 4.640 0.000 0.000 0.218 369 D C 1.730 178.068 176.300 0.064 0.000 1.004 369 D CA 0.897 54.944 54.000 0.078 0.000 0.880 369 D CB -0.383 40.481 40.800 0.106 0.000 0.911 369 D HN 0.487 nan 8.370 nan 0.000 0.528 370 G N -0.105 108.739 108.800 0.073 0.000 2.279 370 G HA2 -0.277 3.683 3.960 0.000 0.000 0.223 370 G HA3 -0.277 3.683 3.960 0.000 0.000 0.223 370 G C 0.847 175.767 174.900 0.032 0.000 1.015 370 G CA 0.416 45.542 45.100 0.044 0.000 0.621 370 G HN 0.794 nan 8.290 nan 0.000 0.506 371 R N 0.187 120.708 120.500 0.036 0.000 2.585 371 R HA 0.566 4.906 4.340 0.000 0.000 0.275 371 R C 0.183 176.486 176.300 0.004 0.000 1.018 371 R CA 0.989 57.054 56.100 -0.058 0.000 1.072 371 R CB 0.207 30.371 30.300 -0.227 0.000 0.953 371 R HN 1.268 nan 8.270 nan 0.000 0.419 372 V N 3.459 123.315 119.914 -0.098 0.000 2.376 372 V HA 0.477 4.597 4.120 0.000 0.000 0.287 372 V C -0.428 175.538 176.094 -0.212 0.000 1.015 372 V CA -0.895 61.342 62.300 -0.105 0.000 0.834 372 V CB 1.681 33.366 31.823 -0.231 0.000 1.001 372 V HN 0.689 nan 8.190 nan 0.000 0.428 373 V N 4.691 124.500 119.914 -0.175 0.000 2.628 373 V HA 0.685 4.805 4.120 0.000 0.000 0.306 373 V C 0.296 176.103 176.094 -0.478 0.000 1.045 373 V CA -0.674 61.372 62.300 -0.423 0.000 0.905 373 V CB 1.758 33.187 31.823 -0.658 0.000 0.997 373 V HN 0.816 nan 8.190 nan 0.000 0.436 374 L N 3.695 124.552 121.223 -0.609 0.000 2.259 374 L HA 0.642 4.982 4.340 0.000 0.000 0.288 374 L C -0.727 175.755 176.870 -0.646 0.000 1.051 374 L CA -0.445 54.014 54.840 -0.634 0.000 0.824 374 L CB -0.113 41.530 42.059 -0.694 0.000 1.206 374 L HN 0.915 nan 8.230 nan 0.000 0.429 375 W N 3.083 124.003 121.300 -0.633 0.000 2.318 375 W HA 0.572 5.232 4.660 0.000 0.000 0.362 375 W C 1.046 177.208 176.519 -0.595 0.000 0.978 375 W CA -0.081 56.838 57.345 -0.711 0.000 1.509 375 W CB 0.596 29.299 29.460 -1.263 0.000 1.437 375 W HN 0.865 nan 8.180 nan 0.000 0.361 376 T N 2.874 117.331 114.554 -0.162 0.000 3.474 376 T HA 0.437 4.787 4.350 0.000 0.000 0.270 376 T C 0.872 175.589 174.700 0.028 0.000 1.079 376 T CA -0.227 61.840 62.100 -0.055 0.000 1.110 376 T CB -0.658 68.179 68.868 -0.051 0.000 1.087 376 T HN 0.470 nan 8.240 nan 0.000 0.784 377 L N 0.000 121.281 121.223 0.097 0.000 2.949 377 L HA 0.000 4.340 4.340 0.000 0.000 0.249 377 L CA 0.000 54.947 54.840 0.178 0.000 0.813 377 L CB 0.000 42.248 42.059 0.314 0.000 0.961 377 L HN 0.000 nan 8.230 nan 0.000 0.502