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 3hiw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.066 176.094 -0.047 0.000 1.182 1 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 2 I N 5.000 125.544 120.570 -0.044 0.000 2.396 2 I HA 0.564 4.735 4.170 0.003 0.000 0.292 2 I C -0.084 175.919 176.117 -0.190 0.000 0.999 2 I CA -0.428 60.793 61.300 -0.130 0.000 1.310 2 I CB 1.418 39.366 38.000 -0.087 0.000 1.404 2 I HN 0.495 nan 8.210 nan 0.000 0.496 3 I N 6.540 126.895 120.570 -0.360 0.000 2.466 3 I HA 0.354 4.526 4.170 0.003 0.000 0.289 3 I C -1.042 174.800 176.117 -0.459 0.000 1.026 3 I CA -0.565 60.589 61.300 -0.244 0.000 1.078 3 I CB 1.689 39.629 38.000 -0.100 0.000 1.249 3 I HN 0.322 nan 8.210 nan 0.000 0.429 4 Y N 3.649 124.046 120.300 0.162 0.000 2.562 4 Y HA 0.631 5.183 4.550 0.003 0.000 0.343 4 Y C -0.154 175.948 175.900 0.336 0.000 1.025 4 Y CA -0.857 57.380 58.100 0.228 0.000 1.082 4 Y CB 1.868 40.446 38.460 0.195 0.000 1.264 4 Y HN 0.440 nan 8.280 nan 0.000 0.478 5 E N 1.685 122.197 120.200 0.520 0.000 2.367 5 E HA 0.600 4.952 4.350 0.003 0.000 0.273 5 E C -1.991 174.650 176.600 0.068 0.000 0.903 5 E CA -1.143 55.412 56.400 0.258 0.000 0.764 5 E CB 3.236 33.031 29.700 0.157 0.000 1.252 5 E HN 0.338 nan 8.360 nan 0.000 0.446 6 L N 2.273 123.368 121.223 -0.212 0.000 2.439 6 L HA 0.404 4.746 4.340 0.003 0.000 0.270 6 L C -1.362 175.431 176.870 -0.129 0.000 0.972 6 L CA -0.525 54.114 54.840 -0.335 0.000 0.836 6 L CB 1.669 43.226 42.059 -0.836 0.000 1.255 6 L HN 0.415 nan 8.230 nan 0.000 0.404 7 N N 4.661 123.336 118.700 -0.042 0.000 2.458 7 N HA 0.256 4.998 4.740 0.003 0.000 0.270 7 N C 0.495 175.994 175.510 -0.019 0.000 1.102 7 N CA -0.091 52.952 53.050 -0.012 0.000 0.967 7 N CB 1.135 39.633 38.487 0.017 0.000 1.078 7 N HN 0.798 nan 8.380 nan 0.000 0.471 8 L N 1.789 122.998 121.223 -0.024 0.000 2.591 8 L HA 0.120 4.462 4.340 0.003 0.000 0.228 8 L C 0.528 177.381 176.870 -0.029 0.000 1.133 8 L CA 0.357 55.176 54.840 -0.035 0.000 0.880 8 L CB -0.058 41.980 42.059 -0.034 0.000 1.033 8 L HN 0.385 nan 8.230 nan 0.000 0.450 9 Q N 0.132 119.924 119.800 -0.013 0.000 2.257 9 Q HA 0.389 4.731 4.340 0.003 0.000 0.255 9 Q C 0.866 176.872 176.000 0.009 0.000 0.920 9 Q CA 0.147 55.944 55.803 -0.009 0.000 0.927 9 Q CB 1.645 30.381 28.738 -0.004 0.000 1.229 9 Q HN 0.285 nan 8.270 nan 0.000 0.433 10 G N 2.486 111.292 108.800 0.010 0.000 2.179 10 G HA2 -0.279 3.683 3.960 0.003 0.000 0.257 10 G HA3 -0.279 3.683 3.960 0.003 0.000 0.257 10 G C 0.132 175.075 174.900 0.072 0.000 1.010 10 G CA 0.359 45.480 45.100 0.035 0.000 0.736 10 G HN 0.579 nan 8.290 nan 0.000 0.513 11 T N 1.508 116.107 114.554 0.076 0.000 2.902 11 T HA 0.454 4.806 4.350 0.003 0.000 0.301 11 T C 0.989 175.872 174.700 0.305 0.000 1.012 11 T CA 0.765 62.956 62.100 0.151 0.000 1.151 11 T CB 1.204 70.144 68.868 0.121 0.000 0.946 11 T HN 0.995 nan 8.240 nan 0.000 0.542 12 T N 0.262 114.966 114.554 0.249 0.000 2.952 12 T HA 0.443 4.794 4.350 0.003 0.000 0.286 12 T C 1.231 175.896 174.700 -0.059 0.000 1.024 12 T CA -1.199 60.999 62.100 0.163 0.000 1.029 12 T CB 1.590 70.493 68.868 0.058 0.000 1.094 12 T HN 0.450 nan 8.240 nan 0.000 0.515 13 K N 0.516 120.595 120.400 -0.535 0.000 2.044 13 K HA -0.131 4.191 4.320 0.003 0.000 0.210 13 K C 2.551 179.065 176.600 -0.143 0.000 1.049 13 K CA 1.561 57.499 56.287 -0.582 0.000 0.927 13 K CB -0.698 31.453 32.500 -0.581 0.000 0.713 13 K HN 0.723 nan 8.250 nan 0.000 0.443 14 A N 1.362 124.130 122.820 -0.087 0.000 1.933 14 A HA -0.227 4.095 4.320 0.003 0.000 0.218 14 A C 2.050 179.661 177.584 0.046 0.000 1.175 14 A CA 1.391 53.418 52.037 -0.017 0.000 0.628 14 A CB -0.410 18.583 19.000 -0.013 0.000 0.814 14 A HN 0.327 nan 8.150 nan 0.000 0.444 15 Q N -2.128 117.722 119.800 0.085 0.000 2.079 15 Q HA -0.168 4.173 4.340 0.003 0.000 0.200 15 Q C 2.023 178.163 176.000 0.234 0.000 0.974 15 Q CA 1.655 57.544 55.803 0.142 0.000 0.840 15 Q CB -0.323 28.498 28.738 0.138 0.000 0.898 15 Q HN 0.805 nan 8.270 nan 0.000 0.430 16 Y N 0.926 121.290 120.300 0.108 0.000 2.200 16 Y HA -0.176 4.376 4.550 0.003 0.000 0.290 16 Y C 2.298 178.302 175.900 0.175 0.000 1.137 16 Y CA 1.411 59.614 58.100 0.171 0.000 1.163 16 Y CB -0.313 38.258 38.460 0.185 0.000 0.988 16 Y HN -0.036 nan 8.280 nan 0.000 0.518 17 S N -0.778 114.929 115.700 0.012 0.000 2.382 17 S HA -0.176 4.295 4.470 0.003 0.000 0.228 17 S C 1.971 176.533 174.600 -0.064 0.000 1.027 17 S CA 1.649 59.783 58.200 -0.110 0.000 0.991 17 S CB -0.581 62.579 63.200 -0.067 0.000 0.823 17 S HN 0.552 nan 8.310 nan 0.000 0.469 18 T N 1.863 116.432 114.554 0.024 0.000 2.708 18 T HA -0.075 4.277 4.350 0.003 0.000 0.266 18 T C 1.430 176.159 174.700 0.048 0.000 1.037 18 T CA 1.292 63.414 62.100 0.037 0.000 1.146 18 T CB -0.444 68.471 68.868 0.078 0.000 0.865 18 T HN 0.453 nan 8.240 nan 0.000 0.435 19 F N 1.858 121.791 119.950 -0.027 0.000 2.095 19 F HA -0.081 4.448 4.527 0.003 0.000 0.298 19 F C 1.878 177.606 175.800 -0.119 0.000 1.104 19 F CA 1.277 59.265 58.000 -0.020 0.000 1.232 19 F CB -0.578 38.464 39.000 0.070 0.000 0.987 19 F HN 0.068 nan 8.300 nan 0.000 0.475 20 L N 0.168 121.192 121.223 -0.331 0.000 2.093 20 L HA -0.195 4.147 4.340 0.003 0.000 0.208 20 L C 2.564 179.202 176.870 -0.386 0.000 1.085 20 L CA 1.747 56.299 54.840 -0.479 0.000 0.755 20 L CB -0.802 41.027 42.059 -0.384 0.000 0.904 20 L HN 0.138 nan 8.230 nan 0.000 0.435 21 K N 0.183 120.424 120.400 -0.265 0.000 2.097 21 K HA -0.220 4.102 4.320 0.003 0.000 0.206 21 K C 2.145 178.586 176.600 -0.264 0.000 1.049 21 K CA 1.331 57.492 56.287 -0.209 0.000 0.933 21 K CB 0.030 32.453 32.500 -0.129 0.000 0.717 21 K HN 0.303 nan 8.250 nan 0.000 0.442 22 Q N 0.400 120.005 119.800 -0.325 0.000 2.096 22 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 22 Q C 2.169 177.721 176.000 -0.746 0.000 0.982 22 Q CA 1.776 57.298 55.803 -0.469 0.000 0.850 22 Q CB -0.118 28.364 28.738 -0.426 0.000 0.901 22 Q HN 0.348 nan 8.270 nan 0.000 0.422 23 L N 0.043 120.809 121.223 -0.762 0.000 2.017 23 L HA -0.220 4.122 4.340 0.003 0.000 0.208 23 L C 2.500 179.157 176.870 -0.356 0.000 1.073 23 L CA 1.379 55.850 54.840 -0.616 0.000 0.745 23 L CB -0.492 41.239 42.059 -0.546 0.000 0.894 23 L HN 0.195 nan 8.230 nan 0.000 0.432 24 R N 0.027 120.351 120.500 -0.293 0.000 2.081 24 R HA -0.159 4.183 4.340 0.003 0.000 0.235 24 R C 1.893 178.106 176.300 -0.145 0.000 1.131 24 R CA 1.603 57.594 56.100 -0.181 0.000 0.960 24 R CB -0.429 29.775 30.300 -0.159 0.000 0.856 24 R HN 0.352 nan 8.270 nan 0.000 0.436 25 D N 0.282 120.582 120.400 -0.167 0.000 2.219 25 D HA -0.139 4.503 4.640 0.003 0.000 0.205 25 D C 1.329 177.581 176.300 -0.081 0.000 0.970 25 D CA 1.156 55.091 54.000 -0.108 0.000 0.851 25 D CB -0.285 40.459 40.800 -0.094 0.000 0.943 25 D HN 0.246 nan 8.370 nan 0.000 0.488 26 D N 0.030 120.356 120.400 -0.123 0.000 2.144 26 D HA -0.088 4.554 4.640 0.003 0.000 0.200 26 D C 2.043 178.341 176.300 -0.003 0.000 0.978 26 D CA 0.858 54.847 54.000 -0.019 0.000 0.833 26 D CB 0.125 40.929 40.800 0.007 0.000 0.961 26 D HN 0.369 nan 8.370 nan 0.000 0.470 27 I N -1.939 118.611 120.570 -0.032 0.000 3.854 27 I HA 0.165 4.337 4.170 0.003 0.000 0.312 27 I C 0.274 176.380 176.117 -0.019 0.000 1.273 27 I CA -0.521 60.773 61.300 -0.009 0.000 1.298 27 I CB -0.202 37.803 38.000 0.007 0.000 1.071 27 I HN -0.163 nan 8.210 nan 0.000 0.428 28 K N 2.382 122.759 120.400 -0.038 0.000 2.319 28 K HA 0.058 4.379 4.320 0.003 0.000 0.265 28 K C -0.205 176.358 176.600 -0.063 0.000 1.000 28 K CA -0.399 55.856 56.287 -0.053 0.000 0.943 28 K CB 0.844 33.305 32.500 -0.064 0.000 0.950 28 K HN 0.079 nan 8.250 nan 0.000 0.485 29 D N 2.402 122.746 120.400 -0.092 0.000 2.424 29 D HA 0.025 4.666 4.640 0.003 0.000 0.244 29 D C -1.319 174.910 176.300 -0.119 0.000 1.134 29 D CA -1.855 52.082 54.000 -0.105 0.000 0.881 29 D CB 1.177 41.893 40.800 -0.141 0.000 1.191 29 D HN 0.390 nan 8.370 nan 0.000 0.445 30 P HA -0.091 nan 4.420 nan 0.000 0.222 30 P C 0.592 177.835 177.300 -0.096 0.000 1.147 30 P CA 1.070 64.128 63.100 -0.071 0.000 0.790 30 P CB 0.486 32.161 31.700 -0.042 0.000 0.780 31 N N -2.112 116.501 118.700 -0.145 0.000 2.266 31 N HA 0.053 4.795 4.740 0.003 0.000 0.217 31 N C 0.093 175.400 175.510 -0.339 0.000 1.211 31 N CA -0.253 52.704 53.050 -0.155 0.000 0.881 31 N CB -0.168 38.279 38.487 -0.067 0.000 1.153 31 N HN -0.128 nan 8.380 nan 0.000 0.489 32 L N 2.184 123.178 121.223 -0.380 0.000 2.410 32 L HA 0.259 4.601 4.340 0.003 0.000 0.273 32 L C -0.822 175.622 176.870 -0.708 0.000 1.152 32 L CA 0.399 54.993 54.840 -0.410 0.000 0.855 32 L CB 0.134 42.012 42.059 -0.302 0.000 1.129 32 L HN 0.248 nan 8.230 nan 0.000 0.463 33 H N 3.885 122.880 119.070 -0.126 0.000 2.895 33 H HA 0.387 4.944 4.556 0.003 0.000 0.373 33 H C -1.367 173.934 175.328 -0.044 0.000 1.174 33 H CA -0.493 55.498 56.048 -0.094 0.000 1.144 33 H CB 1.490 31.252 29.762 -0.001 0.000 1.793 33 H HN 0.391 nan 8.280 nan 0.000 0.551 34 Y N -0.557 119.810 120.300 0.112 0.000 2.377 34 Y HA 0.371 4.923 4.550 0.003 0.000 0.339 34 Y C 1.386 177.255 175.900 -0.050 0.000 1.011 34 Y CA -0.320 57.736 58.100 -0.075 0.000 1.093 34 Y CB 1.681 39.916 38.460 -0.376 0.000 1.201 34 Y HN 0.996 nan 8.280 nan 0.000 0.455 35 G N 1.341 110.203 108.800 0.105 0.000 2.179 35 G HA2 -0.058 3.903 3.960 0.003 0.000 0.257 35 G HA3 -0.058 3.903 3.960 0.003 0.000 0.257 35 G C 1.018 175.934 174.900 0.025 0.000 1.010 35 G CA 0.708 45.822 45.100 0.023 0.000 0.736 35 G HN 1.858 nan 8.290 nan 0.000 0.513 36 G N -1.764 107.066 108.800 0.051 0.000 2.153 36 G HA2 0.094 4.056 3.960 0.003 0.000 0.252 36 G HA3 0.094 4.056 3.960 0.003 0.000 0.252 36 G C 0.781 175.684 174.900 0.004 0.000 0.994 36 G CA 1.610 46.722 45.100 0.021 0.000 0.698 36 G HN 2.543 nan 8.290 nan 0.000 0.521 37 T N -3.112 111.470 114.554 0.046 0.000 2.912 37 T HA 0.594 4.946 4.350 0.003 0.000 0.280 37 T C 0.843 175.507 174.700 -0.059 0.000 0.989 37 T CA 0.041 62.164 62.100 0.038 0.000 0.995 37 T CB 1.787 70.747 68.868 0.154 0.000 1.077 37 T HN 0.078 nan 8.240 nan 0.000 0.531 38 N N -0.262 118.379 118.700 -0.098 0.000 2.336 38 N HA 0.169 4.911 4.740 0.003 0.000 0.189 38 N C -0.018 175.456 175.510 -0.061 0.000 1.113 38 N CA -0.217 52.673 53.050 -0.267 0.000 0.858 38 N CB -0.670 37.721 38.487 -0.161 0.000 0.970 38 N HN 0.612 nan 8.380 nan 0.000 0.471 39 L N 1.806 123.103 121.223 0.123 0.000 2.439 39 L HA 0.295 4.637 4.340 0.003 0.000 0.269 39 L C -1.764 175.262 176.870 0.259 0.000 1.179 39 L CA -1.549 53.374 54.840 0.139 0.000 0.828 39 L CB 0.374 42.462 42.059 0.049 0.000 1.106 39 L HN 0.087 nan 8.230 nan 0.000 0.467 40 P HA 0.216 nan 4.420 nan 0.000 0.276 40 P C -1.121 176.191 177.300 0.020 0.000 1.252 40 P CA -0.303 62.819 63.100 0.035 0.000 0.802 40 P CB 1.495 33.185 31.700 -0.015 0.000 1.035 41 V N 2.243 122.106 119.914 -0.086 0.000 2.709 41 V HA 0.313 4.435 4.120 0.003 0.000 0.308 41 V C 0.660 176.700 176.094 -0.090 0.000 1.062 41 V CA -0.946 61.287 62.300 -0.111 0.000 0.901 41 V CB 1.828 33.387 31.823 -0.441 0.000 1.003 41 V HN 0.411 nan 8.190 nan 0.000 0.425 42 I N 3.131 123.692 120.570 -0.015 0.000 2.752 42 I HA 0.103 4.275 4.170 0.003 0.000 0.287 42 I C 0.780 176.874 176.117 -0.039 0.000 1.188 42 I CA 0.205 61.506 61.300 0.002 0.000 1.427 42 I CB 0.342 38.383 38.000 0.068 0.000 1.365 42 I HN 0.631 nan 8.210 nan 0.000 0.585 43 K N 6.456 126.834 120.400 -0.037 0.000 2.295 43 K HA 0.225 4.546 4.320 0.003 0.000 0.270 43 K C -0.294 176.289 176.600 -0.029 0.000 1.011 43 K CA -0.323 55.938 56.287 -0.044 0.000 0.953 43 K CB 0.665 33.142 32.500 -0.039 0.000 0.956 43 K HN 0.498 nan 8.250 nan 0.000 0.477 44 R N 4.689 125.170 120.500 -0.032 0.000 2.514 44 R HA 0.336 4.678 4.340 0.003 0.000 0.296 44 R C -2.604 173.681 176.300 -0.025 0.000 1.012 44 R CA -1.700 54.385 56.100 -0.025 0.000 0.897 44 R CB 1.376 31.664 30.300 -0.020 0.000 1.184 44 R HN 0.627 nan 8.270 nan 0.000 0.440 45 P HA 0.077 nan 4.420 nan 0.000 0.275 45 P C 0.563 177.848 177.300 -0.025 0.000 1.228 45 P CA -0.546 62.538 63.100 -0.026 0.000 0.786 45 P CB 1.194 32.877 31.700 -0.027 0.000 0.927 46 V N 1.311 121.210 119.914 -0.025 0.000 2.649 46 V HA 0.149 4.270 4.120 0.003 0.000 0.248 46 V C 0.965 177.046 176.094 -0.021 0.000 1.054 46 V CA 1.982 64.270 62.300 -0.020 0.000 1.073 46 V CB -0.482 31.334 31.823 -0.012 0.000 0.699 46 V HN 0.767 nan 8.190 nan 0.000 0.463 47 G N -0.512 108.270 108.800 -0.031 0.000 2.887 47 G HA2 0.633 4.594 3.960 0.003 0.000 0.277 47 G HA3 0.633 4.594 3.960 0.003 0.000 0.277 47 G C -2.743 172.142 174.900 -0.026 0.000 1.346 47 G CA -0.975 44.106 45.100 -0.031 0.000 1.058 47 G HN 0.314 nan 8.290 nan 0.000 0.535 48 P HA 0.381 nan 4.420 nan 0.000 0.276 48 P C -2.144 175.150 177.300 -0.009 0.000 1.244 48 P CA -0.917 62.170 63.100 -0.021 0.000 0.801 48 P CB 0.451 32.142 31.700 -0.014 0.000 1.006 49 P HA 0.266 nan 4.420 nan 0.000 0.279 49 P C 0.345 177.614 177.300 -0.052 0.000 1.276 49 P CA -0.539 62.556 63.100 -0.008 0.000 0.801 49 P CB 1.400 33.115 31.700 0.025 0.000 1.127 50 K N -0.857 119.476 120.400 -0.112 0.000 2.167 50 K HA 0.061 4.383 4.320 0.003 0.000 0.203 50 K C -0.057 176.247 176.600 -0.493 0.000 1.052 50 K CA 0.779 56.854 56.287 -0.353 0.000 0.956 50 K CB -0.028 32.151 32.500 -0.535 0.000 0.735 50 K HN 0.351 nan 8.250 nan 0.000 0.451 51 F N 0.590 120.560 119.950 0.033 0.000 2.598 51 F HA 0.361 4.890 4.527 0.003 0.000 0.327 51 F C -0.501 175.316 175.800 0.027 0.000 1.057 51 F CA -1.572 56.450 58.000 0.036 0.000 0.957 51 F CB 1.415 40.410 39.000 -0.008 0.000 1.278 51 F HN -0.194 nan 8.300 nan 0.000 0.484 52 L N -0.348 121.040 121.223 0.274 0.000 2.309 52 L HA 0.735 5.077 4.340 0.003 0.000 0.261 52 L C -0.796 176.182 176.870 0.180 0.000 1.021 52 L CA -1.193 53.764 54.840 0.194 0.000 0.823 52 L CB 1.645 43.847 42.059 0.238 0.000 1.366 52 L HN 0.640 nan 8.230 nan 0.000 0.423 53 R N 0.771 121.354 120.500 0.137 0.000 2.407 53 R HA 0.824 5.165 4.340 0.003 0.000 0.303 53 R C -1.684 174.765 176.300 0.248 0.000 0.981 53 R CA -0.627 55.570 56.100 0.161 0.000 0.905 53 R CB 1.738 32.095 30.300 0.095 0.000 1.099 53 R HN 0.664 nan 8.270 nan 0.000 0.459 54 V N 4.670 124.768 119.914 0.308 0.000 2.459 54 V HA 0.314 4.436 4.120 0.003 0.000 0.295 54 V C -0.682 175.582 176.094 0.284 0.000 1.029 54 V CA -0.961 61.555 62.300 0.361 0.000 0.874 54 V CB 1.782 33.866 31.823 0.434 0.000 0.985 54 V HN 0.798 nan 8.190 nan 0.000 0.438 55 N N 5.035 123.874 118.700 0.232 0.000 2.419 55 N HA 0.525 5.267 4.740 0.003 0.000 0.277 55 N C -0.912 174.660 175.510 0.103 0.000 1.006 55 N CA -0.293 52.851 53.050 0.156 0.000 0.923 55 N CB 1.991 40.549 38.487 0.118 0.000 1.140 55 N HN 0.511 nan 8.380 nan 0.000 0.488 56 L N 2.537 123.820 121.223 0.100 0.000 2.276 56 L HA 0.396 4.737 4.340 0.003 0.000 0.286 56 L C 0.399 177.297 176.870 0.045 0.000 1.024 56 L CA -0.628 54.243 54.840 0.052 0.000 0.826 56 L CB 0.908 43.031 42.059 0.107 0.000 1.211 56 L HN 0.181 nan 8.230 nan 0.000 0.422 57 K N 2.982 123.394 120.400 0.019 0.000 2.172 57 K HA 0.815 5.137 4.320 0.003 0.000 0.276 57 K C -0.351 176.254 176.600 0.008 0.000 1.013 57 K CA -0.367 55.934 56.287 0.023 0.000 0.913 57 K CB 2.089 34.604 32.500 0.024 0.000 1.055 57 K HN 0.661 nan 8.250 nan 0.000 0.461 58 A N 0.869 123.692 122.820 0.006 0.000 2.583 58 A HA 0.332 4.654 4.320 0.003 0.000 0.289 58 A C 0.795 178.375 177.584 -0.008 0.000 1.151 58 A CA -0.626 51.406 52.037 -0.008 0.000 0.695 58 A CB 1.309 20.296 19.000 -0.022 0.000 1.290 58 A HN 0.584 nan 8.150 nan 0.000 0.419 59 S N -0.744 114.947 115.700 -0.015 0.000 2.370 59 S HA -0.144 4.328 4.470 0.003 0.000 0.226 59 S C 1.576 176.166 174.600 -0.016 0.000 1.033 59 S CA 2.773 60.965 58.200 -0.013 0.000 1.011 59 S CB -0.330 62.859 63.200 -0.017 0.000 0.852 59 S HN 0.849 nan 8.310 nan 0.000 0.457 60 T N 0.265 114.802 114.554 -0.027 0.000 3.067 60 T HA 0.472 4.824 4.350 0.003 0.000 0.261 60 T C 0.769 175.447 174.700 -0.036 0.000 1.110 60 T CA 0.599 62.677 62.100 -0.036 0.000 1.113 60 T CB 0.273 69.111 68.868 -0.051 0.000 0.917 60 T HN 0.617 nan 8.240 nan 0.000 0.499 61 G N -0.058 108.730 108.800 -0.020 0.000 2.313 61 G HA2 0.416 4.377 3.960 0.003 0.000 0.296 61 G HA3 0.416 4.377 3.960 0.003 0.000 0.296 61 G C -1.460 173.461 174.900 0.036 0.000 1.356 61 G CA -0.909 44.194 45.100 0.005 0.000 0.833 61 G HN -0.045 nan 8.290 nan 0.000 0.552 62 T N 0.225 114.839 114.554 0.099 0.000 2.829 62 T HA 0.592 4.944 4.350 0.003 0.000 0.282 62 T C -0.031 174.753 174.700 0.140 0.000 0.990 62 T CA -0.284 61.880 62.100 0.108 0.000 1.028 62 T CB 1.587 70.527 68.868 0.119 0.000 0.951 62 T HN 0.553 nan 8.240 nan 0.000 0.460 63 V N 3.289 123.263 119.914 0.100 0.000 2.483 63 V HA 0.556 4.677 4.120 0.003 0.000 0.295 63 V C 0.084 176.274 176.094 0.160 0.000 1.035 63 V CA -0.525 61.849 62.300 0.125 0.000 0.896 63 V CB 1.884 33.730 31.823 0.037 0.000 0.986 63 V HN 0.967 nan 8.190 nan 0.000 0.447 64 S N 4.801 120.579 115.700 0.131 0.000 2.600 64 S HA 0.825 5.296 4.470 0.003 0.000 0.300 64 S C -0.784 173.964 174.600 0.246 0.000 1.087 64 S CA -0.671 57.628 58.200 0.166 0.000 0.965 64 S CB 1.740 65.010 63.200 0.118 0.000 1.089 64 S HN 0.491 nan 8.310 nan 0.000 0.496 65 L N 1.116 122.561 121.223 0.369 0.000 2.370 65 L HA 0.785 5.127 4.340 0.003 0.000 0.266 65 L C -0.330 176.806 176.870 0.444 0.000 1.002 65 L CA -1.124 53.958 54.840 0.404 0.000 0.818 65 L CB 1.766 44.011 42.059 0.310 0.000 1.325 65 L HN 0.723 nan 8.230 nan 0.000 0.418 66 A N 2.447 125.483 122.820 0.360 0.000 2.260 66 A HA 0.692 5.013 4.320 0.003 0.000 0.308 66 A C -0.569 177.107 177.584 0.154 0.000 1.254 66 A CA -0.405 51.668 52.037 0.059 0.000 0.874 66 A CB 0.717 19.536 19.000 -0.301 0.000 1.153 66 A HN 0.394 nan 8.150 nan 0.000 0.527 67 V N 3.604 123.682 119.914 0.273 0.000 2.409 67 V HA 0.280 4.402 4.120 0.003 0.000 0.291 67 V C 0.234 176.609 176.094 0.470 0.000 1.020 67 V CA -0.570 61.928 62.300 0.329 0.000 0.848 67 V CB 1.421 33.389 31.823 0.241 0.000 0.990 67 V HN 1.011 nan 8.190 nan 0.000 0.430 68 Q N 3.895 124.001 119.800 0.508 0.000 2.297 68 Q HA 0.219 4.561 4.340 0.003 0.000 0.267 68 Q C 0.996 177.095 176.000 0.165 0.000 1.006 68 Q CA -0.096 55.882 55.803 0.290 0.000 0.896 68 Q CB 0.749 29.700 28.738 0.354 0.000 1.186 68 Q HN 0.606 nan 8.270 nan 0.000 0.392 69 R N 1.202 121.724 120.500 0.038 0.000 2.148 69 R HA -0.084 4.258 4.340 0.003 0.000 0.223 69 R C 2.219 178.561 176.300 0.070 0.000 1.088 69 R CA 1.345 57.479 56.100 0.058 0.000 0.985 69 R CB 0.098 30.412 30.300 0.024 0.000 0.880 69 R HN 0.744 nan 8.270 nan 0.000 0.451 70 S N 0.824 116.553 115.700 0.048 0.000 2.453 70 S HA -0.109 4.363 4.470 0.003 0.000 0.231 70 S C 1.131 175.836 174.600 0.174 0.000 1.005 70 S CA 1.124 59.365 58.200 0.068 0.000 0.949 70 S CB -0.290 62.917 63.200 0.012 0.000 0.774 70 S HN 0.626 nan 8.310 nan 0.000 0.510 71 N N -0.247 118.612 118.700 0.265 0.000 2.110 71 N HA 0.250 4.992 4.740 0.003 0.000 0.230 71 N C 0.090 175.885 175.510 0.476 0.000 1.353 71 N CA 0.015 53.355 53.050 0.482 0.000 0.807 71 N CB 0.204 38.960 38.487 0.448 0.000 1.244 71 N HN 0.214 nan 8.380 nan 0.000 0.504 72 L N 0.103 121.504 121.223 0.297 0.000 4.429 72 L HA -0.265 4.077 4.340 0.003 0.000 0.422 72 L C -0.791 176.185 176.870 0.177 0.000 1.149 72 L CA 0.594 55.526 54.840 0.155 0.000 0.972 72 L CB -1.920 40.111 42.059 -0.048 0.000 2.059 72 L HN 0.374 nan 8.230 nan 0.000 0.870 73 Y N -0.342 120.073 120.300 0.191 0.000 2.425 73 Y HA 0.279 4.831 4.550 0.003 0.000 0.331 73 Y C 0.820 176.851 175.900 0.218 0.000 1.157 73 Y CA -0.216 58.018 58.100 0.223 0.000 1.372 73 Y CB 0.922 39.608 38.460 0.378 0.000 1.253 73 Y HN -0.219 nan 8.280 nan 0.000 0.536 74 V N 5.360 125.396 119.914 0.203 0.000 2.455 74 V HA 0.120 4.242 4.120 0.003 0.000 0.273 74 V C 0.628 176.843 176.094 0.201 0.000 1.045 74 V CA 0.525 62.954 62.300 0.215 0.000 0.976 74 V CB 0.696 32.640 31.823 0.202 0.000 0.993 74 V HN 1.030 nan 8.190 nan 0.000 0.475 75 A N 4.273 127.047 122.820 -0.076 0.000 2.063 75 A HA 0.784 5.105 4.320 0.003 0.000 0.211 75 A C 0.918 178.354 177.584 -0.246 0.000 1.177 75 A CA 0.821 52.478 52.037 -0.633 0.000 0.759 75 A CB 0.245 18.670 19.000 -0.958 0.000 0.857 75 A HN 1.224 nan 8.150 nan 0.000 0.468 76 A N -1.479 121.300 122.820 -0.068 0.000 2.608 76 A HA 0.601 4.922 4.320 0.003 0.000 0.292 76 A C -1.144 176.587 177.584 0.245 0.000 1.066 76 A CA -0.357 51.707 52.037 0.045 0.000 0.676 76 A CB 0.321 19.392 19.000 0.119 0.000 1.277 76 A HN 1.229 nan 8.150 nan 0.000 0.413 77 Y N -0.523 119.812 120.300 0.059 0.000 2.576 77 Y HA 0.862 5.414 4.550 0.003 0.000 0.346 77 Y C -1.376 174.437 175.900 -0.145 0.000 1.018 77 Y CA -1.956 56.172 58.100 0.048 0.000 1.050 77 Y CB 1.483 40.044 38.460 0.168 0.000 1.280 77 Y HN 0.871 nan 8.280 nan 0.000 0.474 78 L N 3.025 124.008 121.223 -0.399 0.000 2.349 78 L HA 0.972 5.313 4.340 0.003 0.000 0.278 78 L C -1.214 175.610 176.870 -0.076 0.000 0.996 78 L CA -0.626 53.858 54.840 -0.593 0.000 0.825 78 L CB 1.216 42.560 42.059 -1.191 0.000 1.243 78 L HN 1.080 nan 8.230 nan 0.000 0.412 79 A N 4.280 127.127 122.820 0.045 0.000 2.574 79 A HA 0.575 4.896 4.320 0.003 0.000 0.297 79 A C -1.125 176.489 177.584 0.050 0.000 1.062 79 A CA -0.858 51.276 52.037 0.160 0.000 0.686 79 A CB 1.204 20.327 19.000 0.205 0.000 1.285 79 A HN 0.607 nan 8.150 nan 0.000 0.403 80 K N 1.354 121.621 120.400 -0.223 0.000 2.382 80 K HA 0.120 4.442 4.320 0.003 0.000 0.275 80 K C 0.376 176.884 176.600 -0.153 0.000 1.009 80 K CA -0.035 56.015 56.287 -0.394 0.000 0.970 80 K CB 0.457 32.632 32.500 -0.541 0.000 0.934 80 K HN 0.851 nan 8.250 nan 0.000 0.479 81 N N 0.937 119.567 118.700 -0.118 0.000 2.531 81 N HA -0.045 4.697 4.740 0.003 0.000 0.301 81 N C 0.601 176.069 175.510 -0.070 0.000 1.310 81 N CA -0.306 52.717 53.050 -0.046 0.000 0.949 81 N CB -0.184 38.300 38.487 -0.003 0.000 1.111 81 N HN 0.490 nan 8.380 nan 0.000 0.565 82 N N -1.136 117.538 118.700 -0.043 0.000 2.244 82 N HA -0.086 4.655 4.740 0.003 0.000 0.183 82 N C 0.139 175.616 175.510 -0.055 0.000 1.016 82 N CA 0.992 54.014 53.050 -0.047 0.000 0.866 82 N CB -0.226 38.243 38.487 -0.030 0.000 0.980 82 N HN 0.427 nan 8.380 nan 0.000 0.430 83 N N 0.983 119.650 118.700 -0.055 0.000 2.370 83 N HA 0.010 4.751 4.740 0.003 0.000 0.198 83 N C -0.353 175.107 175.510 -0.083 0.000 1.156 83 N CA 0.244 53.260 53.050 -0.057 0.000 0.839 83 N CB 0.267 38.729 38.487 -0.042 0.000 0.989 83 N HN 0.115 nan 8.380 nan 0.000 0.468 84 K N -0.134 120.195 120.400 -0.118 0.000 3.160 84 K HA -0.208 4.113 4.320 0.003 0.000 0.280 84 K C -0.474 175.990 176.600 -0.226 0.000 1.154 84 K CA 0.626 56.802 56.287 -0.185 0.000 0.822 84 K CB -2.243 30.168 32.500 -0.148 0.000 1.239 84 K HN 0.528 nan 8.250 nan 0.000 0.489 85 Q N -0.218 119.479 119.800 -0.173 0.000 2.241 85 Q HA 0.410 4.752 4.340 0.003 0.000 0.254 85 Q C 0.021 175.922 176.000 -0.165 0.000 0.917 85 Q CA -0.735 54.989 55.803 -0.132 0.000 0.919 85 Q CB 0.657 29.361 28.738 -0.056 0.000 1.237 85 Q HN -0.020 nan 8.270 nan 0.000 0.434 86 F N 1.755 121.661 119.950 -0.073 0.000 2.518 86 F HA 0.213 4.742 4.527 0.003 0.000 0.359 86 F C 0.719 176.420 175.800 -0.164 0.000 1.118 86 F CA 0.465 58.398 58.000 -0.112 0.000 1.287 86 F CB 0.580 39.514 39.000 -0.109 0.000 1.132 86 F HN 0.355 nan 8.300 nan 0.000 0.587 87 R N 1.666 122.156 120.500 -0.017 0.000 2.651 87 R HA 0.762 5.103 4.340 0.003 0.000 0.278 87 R C -1.733 174.238 176.300 -0.547 0.000 1.010 87 R CA -0.798 55.117 56.100 -0.308 0.000 0.896 87 R CB 1.571 31.608 30.300 -0.439 0.000 1.211 87 R HN 0.726 nan 8.270 nan 0.000 0.456 88 A N 3.288 125.762 122.820 -0.576 0.000 2.317 88 A HA 0.638 4.960 4.320 0.003 0.000 0.327 88 A C -1.641 175.545 177.584 -0.663 0.000 1.178 88 A CA -0.410 51.309 52.037 -0.530 0.000 0.817 88 A CB 0.636 19.550 19.000 -0.144 0.000 1.189 88 A HN 0.638 nan 8.150 nan 0.000 0.489 89 Y N 0.897 120.971 120.300 -0.376 0.000 2.391 89 Y HA 0.529 5.081 4.550 0.003 0.000 0.341 89 Y C -0.445 175.350 175.900 -0.175 0.000 0.965 89 Y CA -0.543 57.365 58.100 -0.321 0.000 1.067 89 Y CB 1.642 39.826 38.460 -0.459 0.000 1.199 89 Y HN 0.723 nan 8.280 nan 0.000 0.450 90 Y N -0.383 119.875 120.300 -0.071 0.000 2.485 90 Y HA 0.745 5.297 4.550 0.003 0.000 0.345 90 Y C -1.079 174.763 175.900 -0.098 0.000 0.998 90 Y CA -2.583 55.446 58.100 -0.118 0.000 1.059 90 Y CB 0.683 39.120 38.460 -0.039 0.000 1.234 90 Y HN 0.386 nan 8.280 nan 0.000 0.461 91 F N 2.015 122.046 119.950 0.134 0.000 2.563 91 F HA 0.148 4.677 4.527 0.003 0.000 0.363 91 F C 0.995 176.887 175.800 0.154 0.000 1.123 91 F CA -0.349 57.697 58.000 0.076 0.000 1.307 91 F CB 0.606 39.723 39.000 0.195 0.000 1.115 91 F HN 0.563 nan 8.300 nan 0.000 0.592 92 K N 1.889 122.444 120.400 0.258 0.000 2.466 92 K HA 0.209 4.531 4.320 0.003 0.000 0.278 92 K C 1.088 177.847 176.600 0.266 0.000 1.048 92 K CA 1.040 57.440 56.287 0.188 0.000 1.088 92 K CB -0.283 32.299 32.500 0.137 0.000 0.884 92 K HN 0.905 nan 8.250 nan 0.000 0.478 93 G N 3.769 112.728 108.800 0.265 0.000 2.189 93 G HA2 -0.317 3.645 3.960 0.003 0.000 0.267 93 G HA3 -0.317 3.645 3.960 0.003 0.000 0.267 93 G C -0.037 175.011 174.900 0.247 0.000 0.975 93 G CA 0.119 45.349 45.100 0.218 0.000 0.644 93 G HN 0.616 nan 8.290 nan 0.000 0.537 94 F N 1.889 121.996 119.950 0.263 0.000 2.529 94 F HA 0.407 4.936 4.527 0.003 0.000 0.365 94 F C 1.096 177.007 175.800 0.184 0.000 1.102 94 F CA -0.252 57.897 58.000 0.248 0.000 1.271 94 F CB 0.702 39.917 39.000 0.359 0.000 1.120 94 F HN 0.108 nan 8.300 nan 0.000 0.579 95 Q N 7.536 127.321 119.800 -0.026 0.000 2.641 95 Q HA 0.229 4.571 4.340 0.003 0.000 0.225 95 Q C -0.595 175.646 176.000 0.403 0.000 1.309 95 Q CA 0.293 56.162 55.803 0.110 0.000 0.935 95 Q CB 0.414 29.119 28.738 -0.055 0.000 1.557 95 Q HN 0.623 nan 8.270 nan 0.000 0.563 96 I N 0.719 121.492 120.570 0.338 0.000 2.571 96 I HA 0.266 4.437 4.170 0.003 0.000 0.289 96 I C -0.137 175.945 176.117 -0.059 0.000 1.115 96 I CA -0.426 60.994 61.300 0.201 0.000 1.045 96 I CB 2.034 40.027 38.000 -0.012 0.000 1.238 96 I HN 0.316 nan 8.210 nan 0.000 0.424 97 T N 1.295 115.833 114.554 -0.027 0.000 2.881 97 T HA 0.173 4.525 4.350 0.003 0.000 0.278 97 T C 1.051 175.666 174.700 -0.142 0.000 0.982 97 T CA 0.203 62.256 62.100 -0.078 0.000 0.989 97 T CB 1.646 70.505 68.868 -0.013 0.000 1.058 97 T HN 0.693 nan 8.240 nan 0.000 0.529 98 T N 0.243 114.724 114.554 -0.122 0.000 2.915 98 T HA -0.103 4.249 4.350 0.003 0.000 0.269 98 T C 1.645 176.298 174.700 -0.079 0.000 1.071 98 T CA 1.320 63.353 62.100 -0.111 0.000 1.132 98 T CB -0.759 68.066 68.868 -0.072 0.000 0.878 98 T HN 0.560 nan 8.240 nan 0.000 0.479 99 N N 1.160 119.827 118.700 -0.055 0.000 2.166 99 N HA -0.027 4.714 4.740 0.003 0.000 0.186 99 N C 2.072 177.550 175.510 -0.054 0.000 1.019 99 N CA 1.189 54.214 53.050 -0.042 0.000 0.856 99 N CB -0.352 38.123 38.487 -0.021 0.000 0.993 99 N HN 0.631 nan 8.380 nan 0.000 0.426 100 Q N 0.094 119.861 119.800 -0.055 0.000 2.079 100 Q HA 0.045 4.387 4.340 0.003 0.000 0.200 100 Q C 2.115 177.999 176.000 -0.194 0.000 0.974 100 Q CA 0.731 56.497 55.803 -0.063 0.000 0.840 100 Q CB -0.041 28.718 28.738 0.034 0.000 0.898 100 Q HN 0.324 nan 8.270 nan 0.000 0.430 101 L N 0.765 121.857 121.223 -0.219 0.000 2.083 101 L HA -0.200 4.141 4.340 0.003 0.000 0.209 101 L C 1.892 178.667 176.870 -0.159 0.000 1.083 101 L CA 0.674 55.365 54.840 -0.249 0.000 0.752 101 L CB -0.382 41.587 42.059 -0.150 0.000 0.899 101 L HN 0.257 nan 8.230 nan 0.000 0.433 102 N N -0.004 118.637 118.700 -0.099 0.000 2.104 102 N HA -0.232 4.510 4.740 0.003 0.000 0.190 102 N C 1.569 177.033 175.510 -0.077 0.000 1.024 102 N CA 1.400 54.414 53.050 -0.060 0.000 0.853 102 N CB -0.579 37.882 38.487 -0.044 0.000 1.008 102 N HN 0.399 nan 8.380 nan 0.000 0.424 103 N N 0.638 119.278 118.700 -0.101 0.000 2.058 103 N HA -0.074 4.668 4.740 0.003 0.000 0.191 103 N C 1.720 177.139 175.510 -0.151 0.000 1.037 103 N CA 0.782 53.774 53.050 -0.097 0.000 0.848 103 N CB -0.010 38.434 38.487 -0.072 0.000 1.021 103 N HN 0.109 nan 8.380 nan 0.000 0.422 104 L N -0.373 120.673 121.223 -0.295 0.000 2.046 104 L HA -0.084 4.258 4.340 0.003 0.000 0.208 104 L C 0.202 176.840 176.870 -0.387 0.000 1.077 104 L CA 0.879 55.418 54.840 -0.501 0.000 0.747 104 L CB -0.121 41.306 42.059 -1.053 0.000 0.896 104 L HN 0.125 nan 8.230 nan 0.000 0.432 105 F N -0.688 119.195 119.950 -0.111 0.000 2.531 105 F HA 0.331 4.860 4.527 0.003 0.000 0.333 105 F C -1.685 174.023 175.800 -0.152 0.000 1.292 105 F CA -3.180 54.727 58.000 -0.154 0.000 1.184 105 F CB -0.205 38.695 39.000 -0.166 0.000 1.426 105 F HN -0.162 nan 8.300 nan 0.000 0.559 106 P HA -0.160 nan 4.420 nan 0.000 0.221 106 P C 0.924 178.198 177.300 -0.044 0.000 1.145 106 P CA 1.289 64.376 63.100 -0.022 0.000 0.795 106 P CB 0.359 32.040 31.700 -0.032 0.000 0.775 107 E N 0.005 120.134 120.200 -0.118 0.000 2.333 107 E HA -0.007 4.345 4.350 0.003 0.000 0.198 107 E C 1.150 177.715 176.600 -0.059 0.000 1.007 107 E CA 1.069 57.362 56.400 -0.179 0.000 0.845 107 E CB -0.437 28.863 29.700 -0.666 0.000 0.766 107 E HN 0.209 nan 8.360 nan 0.000 0.507 108 A N 0.743 123.539 122.820 -0.040 0.000 3.253 108 A HA 0.273 4.594 4.320 0.003 0.000 0.290 108 A C -0.264 177.320 177.584 -0.000 0.000 0.950 108 A CA -0.572 51.457 52.037 -0.013 0.000 0.986 108 A CB 0.160 19.128 19.000 -0.054 0.000 1.104 108 A HN -0.042 nan 8.150 nan 0.000 0.481 109 T N 0.835 115.387 114.554 -0.002 0.000 2.907 109 T HA 0.556 4.907 4.350 0.003 0.000 0.298 109 T C 0.727 175.423 174.700 -0.008 0.000 1.017 109 T CA 1.208 63.305 62.100 -0.005 0.000 1.118 109 T CB 1.009 69.872 68.868 -0.008 0.000 0.948 109 T HN 1.967 nan 8.240 nan 0.000 0.531 110 G N 0.742 109.536 108.800 -0.011 0.000 2.733 110 G HA2 -0.157 3.805 3.960 0.003 0.000 0.686 110 G HA3 -0.157 3.805 3.960 0.003 0.000 0.686 110 G C 0.830 175.727 174.900 -0.006 0.000 1.373 110 G CA -0.329 44.766 45.100 -0.009 0.000 0.838 110 G HN 1.309 nan 8.290 nan 0.000 0.588 111 V N -1.101 118.815 119.914 0.002 0.000 2.594 111 V HA -0.052 4.070 4.120 0.003 0.000 0.253 111 V C 2.799 178.897 176.094 0.007 0.000 1.069 111 V CA 2.838 65.148 62.300 0.016 0.000 1.082 111 V CB -0.784 31.055 31.823 0.027 0.000 0.680 111 V HN 1.996 nan 8.190 nan 0.000 0.469 112 S N 0.845 116.543 115.700 -0.003 0.000 2.442 112 S HA -0.101 4.371 4.470 0.003 0.000 0.236 112 S C 1.470 176.052 174.600 -0.031 0.000 1.007 112 S CA 1.466 59.659 58.200 -0.011 0.000 0.965 112 S CB -0.696 62.499 63.200 -0.008 0.000 0.773 112 S HN 0.719 nan 8.310 nan 0.000 0.504 113 N N 1.215 119.892 118.700 -0.038 0.000 2.204 113 N HA 0.224 4.966 4.740 0.003 0.000 0.219 113 N C -0.659 174.777 175.510 -0.123 0.000 1.151 113 N CA 0.056 53.062 53.050 -0.074 0.000 0.867 113 N CB 0.633 39.093 38.487 -0.046 0.000 1.043 113 N HN 0.600 nan 8.380 nan 0.000 0.516 114 Q N 0.522 120.276 119.800 -0.077 0.000 2.337 114 Q HA 0.367 4.709 4.340 0.003 0.000 0.270 114 Q C -1.026 174.970 176.000 -0.008 0.000 1.043 114 Q CA -0.443 55.338 55.803 -0.037 0.000 0.794 114 Q CB 2.855 31.640 28.738 0.078 0.000 1.281 114 Q HN 0.035 nan 8.270 nan 0.000 0.446 115 Q N 2.005 121.728 119.800 -0.130 0.000 2.304 115 Q HA 0.254 4.596 4.340 0.003 0.000 0.270 115 Q C -1.361 174.367 176.000 -0.453 0.000 1.035 115 Q CA -0.475 55.221 55.803 -0.178 0.000 0.781 115 Q CB 1.955 30.607 28.738 -0.143 0.000 1.261 115 Q HN 0.647 nan 8.270 nan 0.000 0.444 116 E N 4.338 124.179 120.200 -0.598 0.000 2.290 116 E HA 0.174 4.526 4.350 0.003 0.000 0.277 116 E C -0.603 175.759 176.600 -0.397 0.000 1.035 116 E CA -0.247 55.606 56.400 -0.911 0.000 0.873 116 E CB 0.651 30.056 29.700 -0.492 0.000 1.029 116 E HN 0.589 nan 8.360 nan 0.000 0.419 117 L N 3.118 124.108 121.223 -0.387 0.000 2.473 117 L HA 0.135 4.476 4.340 0.003 0.000 0.268 117 L C 1.608 178.387 176.870 -0.151 0.000 1.215 117 L CA 0.170 54.840 54.840 -0.283 0.000 0.823 117 L CB 0.516 42.234 42.059 -0.568 0.000 1.099 117 L HN 0.814 nan 8.230 nan 0.000 0.483 118 G N 0.603 109.394 108.800 -0.015 0.000 2.920 118 G HA2 0.010 3.971 3.960 0.003 0.000 0.208 118 G HA3 0.010 3.971 3.960 0.003 0.000 0.208 118 G C -0.131 174.910 174.900 0.235 0.000 1.159 118 G CA 0.208 45.381 45.100 0.122 0.000 0.784 118 G HN 0.602 nan 8.290 nan 0.000 0.535 119 Y N -2.389 118.002 120.300 0.151 0.000 2.545 119 Y HA 0.771 5.322 4.550 0.003 0.000 0.348 119 Y C 0.454 176.534 175.900 0.299 0.000 1.002 119 Y CA -1.966 56.247 58.100 0.188 0.000 1.039 119 Y CB 0.734 39.299 38.460 0.175 0.000 1.271 119 Y HN 0.059 nan 8.280 nan 0.000 0.467 120 G N 0.558 109.561 108.800 0.338 0.000 2.543 120 G HA2 0.314 4.276 3.960 0.003 0.000 0.290 120 G HA3 0.314 4.276 3.960 0.003 0.000 0.290 120 G C 0.254 175.134 174.900 -0.034 0.000 1.310 120 G CA -0.413 44.821 45.100 0.223 0.000 1.025 120 G HN 0.859 nan 8.290 nan 0.000 0.502 121 E N -0.635 119.376 120.200 -0.316 0.000 2.481 121 E HA -0.022 4.330 4.350 0.003 0.000 0.195 121 E C 1.199 177.556 176.600 -0.404 0.000 1.047 121 E CA 0.408 56.232 56.400 -0.960 0.000 0.867 121 E CB -0.332 29.131 29.700 -0.394 0.000 0.858 121 E HN 0.308 nan 8.360 nan 0.000 0.513 122 S N -0.176 115.447 115.700 -0.127 0.000 2.593 122 S HA 0.082 4.553 4.470 0.003 0.000 0.269 122 S C 0.780 175.365 174.600 -0.024 0.000 1.334 122 S CA -0.620 57.544 58.200 -0.060 0.000 1.015 122 S CB 0.321 63.549 63.200 0.046 0.000 0.912 122 S HN 0.050 nan 8.310 nan 0.000 0.541 123 Y N 1.801 122.158 120.300 0.095 0.000 2.181 123 Y HA 0.106 4.658 4.550 0.003 0.000 0.288 123 Y C -0.687 175.274 175.900 0.101 0.000 1.146 123 Y CA 0.848 59.006 58.100 0.095 0.000 1.164 123 Y CB -2.231 36.304 38.460 0.126 0.000 0.982 123 Y HN 0.561 nan 8.280 nan 0.000 0.515 124 P HA -0.160 nan 4.420 nan 0.000 0.217 124 P C 1.611 178.984 177.300 0.122 0.000 1.150 124 P CA 1.642 64.843 63.100 0.170 0.000 0.832 124 P CB 0.031 31.786 31.700 0.092 0.000 0.787 125 Q N -0.632 119.245 119.800 0.127 0.000 2.050 125 Q HA -0.112 4.229 4.340 0.003 0.000 0.202 125 Q C 2.260 178.332 176.000 0.119 0.000 0.980 125 Q CA 1.379 57.268 55.803 0.144 0.000 0.840 125 Q CB -0.817 28.041 28.738 0.201 0.000 0.898 125 Q HN 0.348 nan 8.270 nan 0.000 0.424 126 I N 0.722 121.394 120.570 0.170 0.000 2.315 126 I HA -0.289 3.882 4.170 0.003 0.000 0.248 126 I C 2.434 178.560 176.117 0.016 0.000 1.117 126 I CA 1.079 62.458 61.300 0.131 0.000 1.404 126 I CB -0.259 37.896 38.000 0.257 0.000 1.071 126 I HN 0.231 nan 8.210 nan 0.000 0.419 127 Q N 0.428 120.275 119.800 0.079 0.000 2.084 127 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 127 Q C 1.968 177.962 176.000 -0.010 0.000 0.978 127 Q CA 1.924 57.751 55.803 0.041 0.000 0.844 127 Q CB -0.295 28.488 28.738 0.074 0.000 0.898 127 Q HN 0.465 nan 8.270 nan 0.000 0.426 128 N N 0.460 119.153 118.700 -0.012 0.000 2.120 128 N HA -0.165 4.576 4.740 0.003 0.000 0.188 128 N C 1.572 177.021 175.510 -0.101 0.000 1.024 128 N CA 1.483 54.511 53.050 -0.035 0.000 0.852 128 N CB -0.129 38.352 38.487 -0.010 0.000 1.003 128 N HN 0.238 nan 8.380 nan 0.000 0.424 129 A N -0.036 122.651 122.820 -0.223 0.000 1.930 129 A HA 0.126 4.447 4.320 0.003 0.000 0.217 129 A C 2.259 179.708 177.584 -0.224 0.000 1.175 129 A CA 1.673 53.495 52.037 -0.360 0.000 0.627 129 A CB -1.026 17.371 19.000 -1.005 0.000 0.815 129 A HN 0.457 nan 8.150 nan 0.000 0.443 130 A N -1.971 120.752 122.820 -0.162 0.000 2.016 130 A HA 0.375 4.696 4.320 0.003 0.000 0.217 130 A C 2.008 179.560 177.584 -0.052 0.000 1.162 130 A CA 1.447 53.435 52.037 -0.082 0.000 0.662 130 A CB -0.837 18.137 19.000 -0.043 0.000 0.812 130 A HN 1.891 nan 8.150 nan 0.000 0.450 131 G N -2.132 106.639 108.800 -0.048 0.000 2.143 131 G HA2 -0.049 3.912 3.960 0.003 0.000 0.249 131 G HA3 -0.049 3.912 3.960 0.003 0.000 0.249 131 G C 0.116 175.004 174.900 -0.021 0.000 0.981 131 G CA 0.519 45.600 45.100 -0.030 0.000 0.665 131 G HN 1.588 nan 8.290 nan 0.000 0.528 132 V N 0.113 120.015 119.914 -0.019 0.000 3.120 132 V HA 0.853 4.975 4.120 0.003 0.000 0.303 132 V C 0.464 176.549 176.094 -0.016 0.000 1.238 132 V CA 0.549 62.839 62.300 -0.018 0.000 1.008 132 V CB 2.257 34.067 31.823 -0.021 0.000 1.064 132 V HN 1.151 nan 8.190 nan 0.000 0.434 133 T N 2.104 116.644 114.554 -0.024 0.000 2.902 133 T HA 0.460 4.811 4.350 0.003 0.000 0.280 133 T C 1.120 175.779 174.700 -0.068 0.000 0.992 133 T CA -0.195 61.882 62.100 -0.037 0.000 1.015 133 T CB 1.166 70.010 68.868 -0.041 0.000 1.044 133 T HN 0.724 nan 8.240 nan 0.000 0.520 134 R N 0.137 120.564 120.500 -0.122 0.000 2.113 134 R HA -0.168 4.173 4.340 0.003 0.000 0.244 134 R C 2.760 178.987 176.300 -0.122 0.000 1.142 134 R CA 2.104 58.105 56.100 -0.164 0.000 0.953 134 R CB -0.433 29.674 30.300 -0.322 0.000 0.860 134 R HN 0.721 nan 8.270 nan 0.000 0.438 135 Q N 0.382 120.110 119.800 -0.119 0.000 2.096 135 Q HA -0.232 4.109 4.340 0.003 0.000 0.204 135 Q C 2.142 178.102 176.000 -0.067 0.000 0.982 135 Q CA 1.696 57.443 55.803 -0.093 0.000 0.850 135 Q CB 0.056 28.740 28.738 -0.089 0.000 0.901 135 Q HN 0.489 nan 8.270 nan 0.000 0.422 136 Q N -0.753 119.012 119.800 -0.058 0.000 2.172 136 Q HA -0.060 4.282 4.340 0.003 0.000 0.200 136 Q C 1.832 177.807 176.000 -0.042 0.000 0.964 136 Q CA 1.105 56.882 55.803 -0.044 0.000 0.855 136 Q CB 0.010 28.726 28.738 -0.036 0.000 0.918 136 Q HN 0.314 nan 8.270 nan 0.000 0.444 137 A N 0.705 123.497 122.820 -0.046 0.000 2.016 137 A HA 0.302 4.624 4.320 0.003 0.000 0.217 137 A C 1.175 178.735 177.584 -0.040 0.000 1.162 137 A CA 0.910 52.924 52.037 -0.038 0.000 0.662 137 A CB -0.626 18.353 19.000 -0.035 0.000 0.812 137 A HN 0.404 nan 8.150 nan 0.000 0.450 138 G N -1.903 106.869 108.800 -0.047 0.000 2.782 138 G HA2 -0.065 3.897 3.960 0.003 0.000 0.228 138 G HA3 -0.065 3.897 3.960 0.003 0.000 0.228 138 G C -0.609 174.266 174.900 -0.041 0.000 1.372 138 G CA -0.101 44.973 45.100 -0.044 0.000 0.862 138 G HN 0.832 nan 8.290 nan 0.000 0.547 139 L N -0.025 121.175 121.223 -0.039 0.000 2.376 139 L HA 0.869 5.211 4.340 0.003 0.000 0.258 139 L C 0.604 177.440 176.870 -0.056 0.000 1.013 139 L CA -0.256 54.563 54.840 -0.035 0.000 0.822 139 L CB 2.385 44.438 42.059 -0.009 0.000 1.388 139 L HN 2.307 nan 8.230 nan 0.000 0.413 140 G N 0.418 109.168 108.800 -0.082 0.000 2.337 140 G HA2 0.143 4.105 3.960 0.003 0.000 0.310 140 G HA3 0.143 4.105 3.960 0.003 0.000 0.310 140 G C -0.107 174.670 174.900 -0.204 0.000 1.534 140 G CA -0.858 44.154 45.100 -0.147 0.000 0.982 140 G HN 0.293 nan 8.290 nan 0.000 0.672 141 I N 0.359 120.736 120.570 -0.322 0.000 2.179 141 I HA -0.100 4.072 4.170 0.003 0.000 0.242 141 I C 2.693 178.676 176.117 -0.223 0.000 1.088 141 I CA 1.632 62.741 61.300 -0.319 0.000 1.357 141 I CB -0.788 36.955 38.000 -0.430 0.000 1.051 141 I HN 0.655 nan 8.210 nan 0.000 0.409 142 K N 0.603 120.859 120.400 -0.240 0.000 2.097 142 K HA -0.177 4.145 4.320 0.003 0.000 0.205 142 K C 2.144 178.680 176.600 -0.108 0.000 1.050 142 K CA 1.028 57.217 56.287 -0.164 0.000 0.938 142 K CB -0.068 32.330 32.500 -0.170 0.000 0.718 142 K HN 0.161 nan 8.250 nan 0.000 0.442 143 K N 0.971 121.308 120.400 -0.106 0.000 2.032 143 K HA -0.175 4.147 4.320 0.003 0.000 0.209 143 K C 2.096 178.675 176.600 -0.036 0.000 1.048 143 K CA 1.134 57.381 56.287 -0.066 0.000 0.927 143 K CB -0.145 32.314 32.500 -0.068 0.000 0.712 143 K HN -0.007 nan 8.250 nan 0.000 0.441 144 L N 0.627 121.823 121.223 -0.045 0.000 2.017 144 L HA -0.102 4.240 4.340 0.003 0.000 0.208 144 L C 2.085 178.986 176.870 0.053 0.000 1.073 144 L CA 2.134 56.980 54.840 0.010 0.000 0.745 144 L CB -0.812 41.235 42.059 -0.020 0.000 0.894 144 L HN 0.185 nan 8.230 nan 0.000 0.432 145 A N -0.610 122.204 122.820 -0.009 0.000 1.908 145 A HA -0.263 4.058 4.320 0.003 0.000 0.218 145 A C 2.254 179.830 177.584 -0.013 0.000 1.181 145 A CA 1.811 53.841 52.037 -0.012 0.000 0.627 145 A CB -0.790 18.180 19.000 -0.050 0.000 0.818 145 A HN 0.597 nan 8.150 nan 0.000 0.445 146 E N 0.934 121.121 120.200 -0.021 0.000 2.077 146 E HA -0.160 4.191 4.350 0.003 0.000 0.193 146 E C 2.179 178.774 176.600 -0.008 0.000 0.989 146 E CA 2.099 58.485 56.400 -0.024 0.000 0.800 146 E CB -0.448 29.234 29.700 -0.030 0.000 0.746 146 E HN 0.645 nan 8.360 nan 0.000 0.452 147 S N -0.276 115.444 115.700 0.033 0.000 2.402 147 S HA -0.183 4.288 4.470 0.003 0.000 0.229 147 S C 2.176 176.804 174.600 0.046 0.000 1.021 147 S CA 1.277 59.521 58.200 0.075 0.000 0.974 147 S CB -0.438 62.848 63.200 0.144 0.000 0.800 147 S HN 0.385 nan 8.310 nan 0.000 0.484 148 M N 2.511 122.130 119.600 0.032 0.000 2.296 148 M HA -0.083 4.399 4.480 0.003 0.000 0.265 148 M C 2.189 178.342 176.300 -0.246 0.000 1.064 148 M CA 1.676 56.821 55.300 -0.258 0.000 1.109 148 M CB -0.641 31.873 32.600 -0.143 0.000 1.396 148 M HN 0.692 nan 8.290 nan 0.000 0.430 149 T N -1.926 112.553 114.554 -0.124 0.000 2.929 149 T HA -0.083 4.269 4.350 0.003 0.000 0.271 149 T C 1.396 176.026 174.700 -0.116 0.000 1.085 149 T CA 0.800 62.835 62.100 -0.107 0.000 1.125 149 T CB -0.264 68.563 68.868 -0.068 0.000 0.874 149 T HN 0.294 nan 8.240 nan 0.000 0.494 150 K N 1.372 121.697 120.400 -0.125 0.000 2.404 150 K HA 0.263 4.584 4.320 0.003 0.000 0.194 150 K C 1.855 178.374 176.600 -0.135 0.000 1.023 150 K CA 0.523 56.749 56.287 -0.102 0.000 1.094 150 K CB 0.634 33.095 32.500 -0.065 0.000 0.841 150 K HN 0.598 nan 8.250 nan 0.000 0.523 151 V N -2.941 116.842 119.914 -0.219 0.000 3.562 151 V HA 0.256 4.378 4.120 0.003 0.000 0.270 151 V C 0.340 176.348 176.094 -0.143 0.000 1.418 151 V CA -0.356 61.823 62.300 -0.202 0.000 1.033 151 V CB -0.035 31.568 31.823 -0.366 0.000 0.820 151 V HN -0.021 nan 8.190 nan 0.000 0.441 152 N N 2.569 121.167 118.700 -0.171 0.000 2.482 152 N HA 0.393 5.135 4.740 0.003 0.000 0.242 152 N C 1.095 176.539 175.510 -0.110 0.000 1.100 152 N CA 0.992 53.962 53.050 -0.132 0.000 0.946 152 N CB 0.141 38.545 38.487 -0.139 0.000 1.227 152 N HN 0.845 nan 8.380 nan 0.000 0.508 153 G N 1.819 110.549 108.800 -0.117 0.000 2.198 153 G HA2 -0.194 3.768 3.960 0.003 0.000 0.257 153 G HA3 -0.194 3.768 3.960 0.003 0.000 0.257 153 G C -0.071 174.774 174.900 -0.092 0.000 1.042 153 G CA 0.739 45.762 45.100 -0.128 0.000 0.791 153 G HN 0.961 nan 8.290 nan 0.000 0.502 154 V N -4.279 115.591 119.914 -0.074 0.000 3.160 154 V HA 0.971 5.093 4.120 0.003 0.000 0.310 154 V C 0.542 176.613 176.094 -0.038 0.000 1.181 154 V CA -0.780 61.486 62.300 -0.056 0.000 1.047 154 V CB 1.455 33.243 31.823 -0.058 0.000 1.068 154 V HN 1.883 nan 8.190 nan 0.000 0.441 155 A N 1.685 124.488 122.820 -0.029 0.000 2.511 155 A HA 0.434 4.756 4.320 0.003 0.000 0.242 155 A C 0.568 178.143 177.584 -0.015 0.000 1.069 155 A CA 0.056 52.084 52.037 -0.014 0.000 0.763 155 A CB -0.156 18.837 19.000 -0.012 0.000 1.001 155 A HN 1.095 nan 8.150 nan 0.000 0.498 156 R N 2.107 122.606 120.500 -0.002 0.000 2.489 156 R HA 0.353 4.695 4.340 0.003 0.000 0.287 156 R C -1.287 175.002 176.300 -0.018 0.000 1.053 156 R CA 0.102 56.187 56.100 -0.025 0.000 1.036 156 R CB 0.194 30.471 30.300 -0.039 0.000 0.966 156 R HN 0.428 nan 8.270 nan 0.000 0.432 157 V N 5.177 125.076 119.914 -0.025 0.000 2.443 157 V HA 0.072 4.193 4.120 0.003 0.000 0.293 157 V C 1.043 177.135 176.094 -0.004 0.000 1.021 157 V CA -0.591 61.703 62.300 -0.011 0.000 0.848 157 V CB 1.354 33.167 31.823 -0.016 0.000 0.998 157 V HN 0.992 nan 8.190 nan 0.000 0.424 158 E N 4.552 124.761 120.200 0.015 0.000 2.085 158 E HA -0.265 4.086 4.350 0.003 0.000 0.194 158 E C 1.968 178.573 176.600 0.008 0.000 0.994 158 E CA 2.103 58.530 56.400 0.045 0.000 0.801 158 E CB 0.215 29.958 29.700 0.071 0.000 0.743 158 E HN 0.811 nan 8.360 nan 0.000 0.453 159 K N -0.002 120.389 120.400 -0.015 0.000 2.097 159 K HA -0.165 4.157 4.320 0.003 0.000 0.206 159 K C 1.480 178.070 176.600 -0.017 0.000 1.049 159 K CA 1.676 57.943 56.287 -0.033 0.000 0.933 159 K CB -0.061 32.422 32.500 -0.028 0.000 0.717 159 K HN 0.010 nan 8.250 nan 0.000 0.442 160 D N 1.431 121.825 120.400 -0.009 0.000 2.097 160 D HA -0.179 4.462 4.640 0.003 0.000 0.197 160 D C 1.947 178.258 176.300 0.018 0.000 0.984 160 D CA 1.283 55.281 54.000 -0.004 0.000 0.826 160 D CB -0.252 40.535 40.800 -0.022 0.000 0.973 160 D HN 0.487 nan 8.370 nan 0.000 0.460 161 E N 0.803 121.007 120.200 0.007 0.000 2.070 161 E HA -0.223 4.129 4.350 0.003 0.000 0.197 161 E C 1.935 178.591 176.600 0.094 0.000 1.004 161 E CA 1.352 57.761 56.400 0.014 0.000 0.805 161 E CB -0.040 29.660 29.700 0.001 0.000 0.744 161 E HN 0.157 nan 8.360 nan 0.000 0.451 162 A N 1.024 123.898 122.820 0.089 0.000 1.933 162 A HA -0.148 4.173 4.320 0.003 0.000 0.218 162 A C 2.152 179.773 177.584 0.060 0.000 1.175 162 A CA 1.313 53.396 52.037 0.078 0.000 0.628 162 A CB -0.616 18.289 19.000 -0.160 0.000 0.814 162 A HN 0.399 nan 8.150 nan 0.000 0.444 163 L N -1.370 119.877 121.223 0.040 0.000 2.056 163 L HA -0.062 4.280 4.340 0.003 0.000 0.207 163 L C 2.182 179.084 176.870 0.054 0.000 1.078 163 L CA 2.215 57.077 54.840 0.036 0.000 0.749 163 L CB -0.774 41.299 42.059 0.025 0.000 0.901 163 L HN 0.457 nan 8.230 nan 0.000 0.433 164 F N -0.315 119.598 119.950 -0.062 0.000 2.095 164 F HA -0.221 4.308 4.527 0.003 0.000 0.298 164 F C 1.995 177.759 175.800 -0.059 0.000 1.104 164 F CA 1.840 59.788 58.000 -0.086 0.000 1.232 164 F CB -0.470 38.433 39.000 -0.163 0.000 0.987 164 F HN 0.055 nan 8.300 nan 0.000 0.475 165 L N -0.414 120.660 121.223 -0.249 0.000 2.046 165 L HA -0.196 4.146 4.340 0.003 0.000 0.208 165 L C 2.485 179.304 176.870 -0.085 0.000 1.077 165 L CA 0.966 55.658 54.840 -0.248 0.000 0.747 165 L CB -0.844 41.276 42.059 0.102 0.000 0.896 165 L HN 0.291 nan 8.230 nan 0.000 0.432 166 L N 0.167 121.399 121.223 0.016 0.000 2.012 166 L HA -0.237 4.105 4.340 0.003 0.000 0.210 166 L C 2.282 179.161 176.870 0.014 0.000 1.073 166 L CA 1.902 56.788 54.840 0.076 0.000 0.748 166 L CB -0.313 41.784 42.059 0.064 0.000 0.891 166 L HN 0.103 nan 8.230 nan 0.000 0.431 167 I N -2.293 118.236 120.570 -0.069 0.000 2.286 167 I HA -0.202 3.970 4.170 0.003 0.000 0.245 167 I C 2.431 178.483 176.117 -0.108 0.000 1.104 167 I CA 0.872 62.129 61.300 -0.072 0.000 1.397 167 I CB -0.296 37.666 38.000 -0.063 0.000 1.072 167 I HN 0.103 nan 8.210 nan 0.000 0.417 168 V N 1.250 120.998 119.914 -0.275 0.000 2.515 168 V HA -0.180 3.942 4.120 0.003 0.000 0.250 168 V C 2.540 178.579 176.094 -0.092 0.000 1.058 168 V CA 1.929 64.069 62.300 -0.268 0.000 1.064 168 V CB 0.057 31.493 31.823 -0.646 0.000 0.675 168 V HN 0.422 nan 8.190 nan 0.000 0.461 169 V N -1.673 118.205 119.914 -0.060 0.000 2.594 169 V HA -0.280 3.842 4.120 0.003 0.000 0.253 169 V C 2.083 178.202 176.094 0.043 0.000 1.069 169 V CA 2.240 64.542 62.300 0.003 0.000 1.082 169 V CB -0.921 30.899 31.823 -0.005 0.000 0.680 169 V HN 0.640 nan 8.190 nan 0.000 0.469 170 Q N -0.882 118.963 119.800 0.076 0.000 2.163 170 Q HA 0.100 4.442 4.340 0.003 0.000 0.198 170 Q C 2.319 178.385 176.000 0.111 0.000 0.954 170 Q CA 1.291 57.152 55.803 0.097 0.000 0.851 170 Q CB -0.164 28.618 28.738 0.074 0.000 0.928 170 Q HN 0.488 nan 8.270 nan 0.000 0.459 171 M N -0.104 119.559 119.600 0.104 0.000 2.229 171 M HA -0.090 4.392 4.480 0.003 0.000 0.264 171 M C 1.952 178.438 176.300 0.310 0.000 1.063 171 M CA 1.159 56.574 55.300 0.193 0.000 1.114 171 M CB -0.269 32.393 32.600 0.103 0.000 1.387 171 M HN 0.085 nan 8.290 nan 0.000 0.420 172 V N -1.238 118.808 119.914 0.220 0.000 2.602 172 V HA 0.137 4.259 4.120 0.003 0.000 0.235 172 V C 2.482 178.633 176.094 0.095 0.000 1.087 172 V CA 1.501 63.956 62.300 0.260 0.000 1.117 172 V CB -1.179 30.816 31.823 0.286 0.000 0.820 172 V HN 0.411 nan 8.190 nan 0.000 0.490 173 G N -0.100 108.720 108.800 0.033 0.000 2.434 173 G HA2 -0.152 3.810 3.960 0.003 0.000 0.214 173 G HA3 -0.152 3.810 3.960 0.003 0.000 0.214 173 G C 1.396 176.221 174.900 -0.126 0.000 1.202 173 G CA 0.626 45.682 45.100 -0.073 0.000 0.788 173 G HN 0.452 nan 8.290 nan 0.000 0.539 174 E N 1.001 121.180 120.200 -0.035 0.000 2.106 174 E HA -0.042 4.310 4.350 0.003 0.000 0.192 174 E C 2.870 179.522 176.600 0.087 0.000 0.984 174 E CA 0.952 57.373 56.400 0.034 0.000 0.806 174 E CB -0.408 29.375 29.700 0.138 0.000 0.750 174 E HN 0.365 nan 8.360 nan 0.000 0.458 175 A N 1.541 124.414 122.820 0.089 0.000 1.969 175 A HA -0.013 4.309 4.320 0.003 0.000 0.218 175 A C 2.413 179.974 177.584 -0.037 0.000 1.169 175 A CA 1.655 53.748 52.037 0.093 0.000 0.635 175 A CB -0.401 18.708 19.000 0.182 0.000 0.810 175 A HN 0.255 nan 8.150 nan 0.000 0.445 176 A N 0.048 122.802 122.820 -0.110 0.000 1.898 176 A HA -0.147 4.175 4.320 0.003 0.000 0.216 176 A C 2.242 179.675 177.584 -0.252 0.000 1.181 176 A CA 1.480 53.400 52.037 -0.196 0.000 0.620 176 A CB -0.424 18.447 19.000 -0.214 0.000 0.819 176 A HN 0.548 nan 8.150 nan 0.000 0.442 177 R N -2.067 118.202 120.500 -0.385 0.000 2.092 177 R HA 0.028 4.370 4.340 0.003 0.000 0.231 177 R C -0.585 175.281 176.300 -0.724 0.000 1.119 177 R CA 0.786 56.440 56.100 -0.743 0.000 0.970 177 R CB -0.121 29.334 30.300 -1.409 0.000 0.864 177 R HN 0.488 nan 8.270 nan 0.000 0.440 178 F N -0.028 119.853 119.950 -0.116 0.000 2.499 178 F HA 0.314 4.843 4.527 0.003 0.000 0.333 178 F C 0.808 176.630 175.800 0.035 0.000 1.138 178 F CA -0.881 57.121 58.000 0.002 0.000 0.945 178 F CB 1.847 40.889 39.000 0.071 0.000 1.181 178 F HN -0.349 nan 8.300 nan 0.000 0.435 179 K N 1.725 122.237 120.400 0.186 0.000 2.360 179 K HA -0.211 4.111 4.320 0.003 0.000 0.201 179 K C 1.497 178.218 176.600 0.201 0.000 1.046 179 K CA 1.156 57.522 56.287 0.131 0.000 0.945 179 K CB -0.061 32.481 32.500 0.071 0.000 0.750 179 K HN 0.679 nan 8.250 nan 0.000 0.464 180 Y N 1.319 121.734 120.300 0.193 0.000 2.207 180 Y HA -0.225 4.327 4.550 0.002 0.000 0.287 180 Y C 1.763 177.732 175.900 0.115 0.000 1.156 180 Y CA 1.475 59.668 58.100 0.155 0.000 1.182 180 Y CB 0.055 38.617 38.460 0.169 0.000 0.979 180 Y HN -0.036 nan 8.280 nan 0.000 0.521 181 I N -0.494 120.265 120.570 0.315 0.000 2.400 181 I HA -0.199 3.973 4.170 0.003 0.000 0.248 181 I C 2.415 178.640 176.117 0.179 0.000 1.109 181 I CA 1.322 62.752 61.300 0.217 0.000 1.425 181 I CB -0.505 37.631 38.000 0.227 0.000 1.094 181 I HN 0.223 nan 8.210 nan 0.000 0.425 182 E N 1.691 121.992 120.200 0.169 0.000 2.065 182 E HA -0.297 4.055 4.350 0.003 0.000 0.201 182 E C 1.880 178.574 176.600 0.156 0.000 1.016 182 E CA 1.960 58.456 56.400 0.159 0.000 0.818 182 E CB 0.009 29.713 29.700 0.006 0.000 0.749 182 E HN 0.411 nan 8.360 nan 0.000 0.453 183 N N 0.542 119.280 118.700 0.064 0.000 2.166 183 N HA -0.157 4.585 4.740 0.003 0.000 0.186 183 N C 1.864 177.373 175.510 -0.002 0.000 1.019 183 N CA 0.749 53.806 53.050 0.012 0.000 0.856 183 N CB -0.477 37.982 38.487 -0.047 0.000 0.993 183 N HN 0.187 nan 8.380 nan 0.000 0.426 184 L N 1.028 122.230 121.223 -0.035 0.000 2.013 184 L HA -0.132 4.210 4.340 0.003 0.000 0.212 184 L C 2.040 178.942 176.870 0.053 0.000 1.073 184 L CA 1.333 56.153 54.840 -0.033 0.000 0.753 184 L CB -0.615 41.424 42.059 -0.033 0.000 0.890 184 L HN -0.085 nan 8.230 nan 0.000 0.432 185 V N -0.447 119.544 119.914 0.129 0.000 2.295 185 V HA -0.318 3.804 4.120 0.003 0.000 0.246 185 V C 2.542 178.803 176.094 0.279 0.000 1.049 185 V CA 2.042 64.452 62.300 0.183 0.000 1.024 185 V CB -0.590 31.379 31.823 0.243 0.000 0.648 185 V HN 0.440 nan 8.190 nan 0.000 0.447 186 L N 0.354 121.727 121.223 0.249 0.000 2.079 186 L HA -0.174 4.167 4.340 0.003 0.000 0.210 186 L C 2.191 179.126 176.870 0.108 0.000 1.081 186 L CA 1.471 56.397 54.840 0.143 0.000 0.752 186 L CB -0.720 41.362 42.059 0.037 0.000 0.896 186 L HN 0.410 nan 8.230 nan 0.000 0.433 187 N N -0.054 118.692 118.700 0.076 0.000 2.515 187 N HA -0.060 4.681 4.740 0.003 0.000 0.185 187 N C 0.498 176.045 175.510 0.062 0.000 1.109 187 N CA 0.628 53.703 53.050 0.042 0.000 0.903 187 N CB -0.003 38.481 38.487 -0.005 0.000 0.969 187 N HN 0.397 nan 8.380 nan 0.000 0.450 188 N N -0.335 118.424 118.700 0.100 0.000 2.517 188 N HA 0.082 4.824 4.740 0.003 0.000 0.285 188 N C 0.067 175.639 175.510 0.102 0.000 1.528 188 N CA -0.166 52.926 53.050 0.071 0.000 0.892 188 N CB 0.236 38.738 38.487 0.025 0.000 1.356 188 N HN 0.034 nan 8.380 nan 0.000 0.495 189 F N 1.667 121.605 119.950 -0.020 0.000 2.187 189 F HA 0.031 4.559 4.527 0.003 0.000 0.295 189 F C 1.512 177.295 175.800 -0.028 0.000 1.091 189 F CA 1.243 59.228 58.000 -0.025 0.000 1.308 189 F CB 0.513 39.507 39.000 -0.009 0.000 1.030 189 F HN -0.040 nan 8.300 nan 0.000 0.487 190 D N -0.727 119.746 120.400 0.122 0.000 2.350 190 D HA 0.034 4.676 4.640 0.003 0.000 0.213 190 D C 0.760 177.048 176.300 -0.019 0.000 1.031 190 D CA 0.599 54.626 54.000 0.045 0.000 0.861 190 D CB -0.449 40.408 40.800 0.096 0.000 0.926 190 D HN 0.224 nan 8.370 nan 0.000 0.520 191 T N -1.834 112.705 114.554 -0.026 0.000 2.904 191 T HA 0.494 4.845 4.350 0.003 0.000 0.290 191 T C 1.420 176.083 174.700 -0.062 0.000 1.018 191 T CA -0.391 61.689 62.100 -0.033 0.000 1.075 191 T CB 2.130 70.985 68.868 -0.022 0.000 0.986 191 T HN -0.067 nan 8.240 nan 0.000 0.523 192 A N 1.364 124.153 122.820 -0.052 0.000 1.969 192 A HA -0.011 4.311 4.320 0.003 0.000 0.218 192 A C 2.324 179.871 177.584 -0.061 0.000 1.169 192 A CA 0.878 52.879 52.037 -0.060 0.000 0.635 192 A CB -0.592 18.381 19.000 -0.046 0.000 0.810 192 A HN 0.763 nan 8.150 nan 0.000 0.445 193 K N -0.519 119.851 120.400 -0.050 0.000 2.103 193 K HA -0.047 4.275 4.320 0.003 0.000 0.204 193 K C 0.648 177.215 176.600 -0.054 0.000 1.052 193 K CA 1.164 57.423 56.287 -0.046 0.000 0.945 193 K CB -0.187 32.292 32.500 -0.036 0.000 0.722 193 K HN 0.660 nan 8.250 nan 0.000 0.443 194 E N -1.003 119.161 120.200 -0.059 0.000 3.304 194 E HA -0.273 4.078 4.350 0.003 0.000 0.365 194 E C -0.523 176.052 176.600 -0.042 0.000 1.512 194 E CA 1.638 58.001 56.400 -0.062 0.000 1.642 194 E CB -0.758 28.884 29.700 -0.097 0.000 1.738 194 E HN -0.007 nan 8.360 nan 0.000 0.483 195 V N 1.676 121.564 119.914 -0.042 0.000 2.328 195 V HA 0.435 4.557 4.120 0.003 0.000 0.278 195 V C -0.231 175.840 176.094 -0.037 0.000 1.021 195 V CA 0.025 62.306 62.300 -0.033 0.000 0.838 195 V CB 1.020 32.829 31.823 -0.023 0.000 0.999 195 V HN 0.436 nan 8.190 nan 0.000 0.447 196 E N 6.553 126.731 120.200 -0.036 0.000 2.531 196 E HA 0.353 4.705 4.350 0.003 0.000 0.323 196 E C -2.889 173.690 176.600 -0.036 0.000 0.908 196 E CA -1.067 55.310 56.400 -0.038 0.000 0.792 196 E CB 2.941 32.618 29.700 -0.038 0.000 1.360 196 E HN 0.516 nan 8.360 nan 0.000 0.394 197 P HA 0.176 nan 4.420 nan 0.000 0.276 197 P C -0.166 177.106 177.300 -0.045 0.000 1.261 197 P CA -0.542 62.532 63.100 -0.043 0.000 0.800 197 P CB 0.790 32.463 31.700 -0.045 0.000 1.066 198 V N 2.544 122.426 119.914 -0.052 0.000 2.529 198 V HA 0.059 4.181 4.120 0.003 0.000 0.292 198 V C -1.833 174.228 176.094 -0.055 0.000 1.028 198 V CA -0.942 61.327 62.300 -0.051 0.000 1.074 198 V CB -0.451 31.332 31.823 -0.067 0.000 0.958 198 V HN 0.592 nan 8.190 nan 0.000 0.481 199 P HA 0.079 nan 4.420 nan 0.000 0.267 199 P C 0.447 177.703 177.300 -0.073 0.000 1.200 199 P CA -0.109 62.959 63.100 -0.053 0.000 0.772 199 P CB 0.590 32.270 31.700 -0.032 0.000 0.855 200 D N 1.922 122.266 120.400 -0.095 0.000 2.133 200 D HA -0.190 4.451 4.640 0.003 0.000 0.192 200 D C 1.798 178.020 176.300 -0.130 0.000 1.001 200 D CA 1.609 55.542 54.000 -0.110 0.000 0.844 200 D CB -0.231 40.502 40.800 -0.111 0.000 0.944 200 D HN 0.433 nan 8.370 nan 0.000 0.447 201 R N 0.165 120.554 120.500 -0.185 0.000 2.148 201 R HA -0.039 4.303 4.340 0.003 0.000 0.227 201 R C 2.321 178.510 176.300 -0.184 0.000 1.103 201 R CA 0.315 56.254 56.100 -0.268 0.000 0.983 201 R CB -0.125 29.750 30.300 -0.708 0.000 0.874 201 R HN 0.114 nan 8.270 nan 0.000 0.451 202 V N 1.255 121.117 119.914 -0.086 0.000 2.358 202 V HA -0.223 3.899 4.120 0.003 0.000 0.246 202 V C 2.241 178.250 176.094 -0.143 0.000 1.047 202 V CA 1.378 63.636 62.300 -0.069 0.000 1.035 202 V CB -0.303 31.536 31.823 0.028 0.000 0.658 202 V HN 0.223 nan 8.190 nan 0.000 0.452 203 I N -0.182 120.306 120.570 -0.136 0.000 2.208 203 I HA -0.236 3.935 4.170 0.003 0.000 0.245 203 I C 2.349 178.373 176.117 -0.154 0.000 1.097 203 I CA 1.892 63.088 61.300 -0.173 0.000 1.363 203 I CB -0.982 36.906 38.000 -0.186 0.000 1.051 203 I HN 0.270 nan 8.210 nan 0.000 0.413 204 I N 0.348 120.849 120.570 -0.115 0.000 2.179 204 I HA -0.300 3.871 4.170 0.003 0.000 0.242 204 I C 2.608 178.680 176.117 -0.074 0.000 1.088 204 I CA 1.227 62.492 61.300 -0.060 0.000 1.357 204 I CB -0.251 37.769 38.000 0.034 0.000 1.051 204 I HN 0.144 nan 8.210 nan 0.000 0.409 205 L N 0.264 121.381 121.223 -0.177 0.000 2.042 205 L HA -0.237 4.105 4.340 0.003 0.000 0.210 205 L C 2.446 179.110 176.870 -0.343 0.000 1.076 205 L CA 1.529 56.122 54.840 -0.411 0.000 0.749 205 L CB -0.620 40.903 42.059 -0.893 0.000 0.893 205 L HN 0.271 nan 8.230 nan 0.000 0.432 206 E N 0.121 120.184 120.200 -0.228 0.000 2.209 206 E HA -0.218 4.134 4.350 0.003 0.000 0.196 206 E C 1.167 177.896 176.600 0.214 0.000 0.993 206 E CA 1.254 57.689 56.400 0.058 0.000 0.819 206 E CB -0.161 29.565 29.700 0.044 0.000 0.745 206 E HN 0.576 nan 8.360 nan 0.000 0.477 207 N N 0.115 118.890 118.700 0.125 0.000 2.268 207 N HA 0.071 4.813 4.740 0.003 0.000 0.204 207 N C 0.160 175.792 175.510 0.203 0.000 1.124 207 N CA -0.071 53.088 53.050 0.181 0.000 0.838 207 N CB 0.554 39.091 38.487 0.083 0.000 0.994 207 N HN 0.011 nan 8.380 nan 0.000 0.489 208 N N -0.913 117.934 118.700 0.245 0.000 2.307 208 N HA 0.007 4.749 4.740 0.003 0.000 0.248 208 N C 0.139 175.899 175.510 0.416 0.000 1.322 208 N CA -0.173 53.022 53.050 0.241 0.000 0.861 208 N CB 0.306 38.862 38.487 0.115 0.000 1.303 208 N HN 0.295 nan 8.380 nan 0.000 0.498 209 W N 2.108 123.618 121.300 0.350 0.000 2.355 209 W HA 0.040 4.701 4.660 0.002 0.000 0.309 209 W C 2.044 178.693 176.519 0.217 0.000 1.206 209 W CA 1.974 59.536 57.345 0.362 0.000 1.284 209 W CB -0.673 28.957 29.460 0.284 0.000 1.145 209 W HN 0.064 nan 8.180 nan 0.000 0.502 210 G N 0.881 109.781 108.800 0.167 0.000 2.440 210 G HA2 -0.310 3.652 3.960 0.003 0.000 0.218 210 G HA3 -0.310 3.652 3.960 0.003 0.000 0.218 210 G C 1.665 176.536 174.900 -0.048 0.000 1.154 210 G CA 1.117 46.173 45.100 -0.072 0.000 0.767 210 G HN 0.375 nan 8.290 nan 0.000 0.552 211 L N -0.161 121.079 121.223 0.028 0.000 2.017 211 L HA 0.029 4.371 4.340 0.003 0.000 0.208 211 L C 2.826 179.662 176.870 -0.056 0.000 1.073 211 L CA 1.026 55.851 54.840 -0.025 0.000 0.745 211 L CB -0.147 41.907 42.059 -0.009 0.000 0.894 211 L HN 0.213 nan 8.230 nan 0.000 0.432 212 L N -1.057 120.192 121.223 0.043 0.000 2.141 212 L HA -0.179 4.163 4.340 0.003 0.000 0.209 212 L C 2.570 179.517 176.870 0.128 0.000 1.094 212 L CA 1.094 55.994 54.840 0.100 0.000 0.763 212 L CB -0.370 41.881 42.059 0.321 0.000 0.908 212 L HN 0.212 nan 8.230 nan 0.000 0.437 213 S N -0.469 115.270 115.700 0.065 0.000 2.368 213 S HA -0.124 4.348 4.470 0.003 0.000 0.224 213 S C 2.039 176.436 174.600 -0.339 0.000 1.029 213 S CA 1.004 59.148 58.200 -0.094 0.000 0.988 213 S CB -0.177 62.961 63.200 -0.104 0.000 0.838 213 S HN 0.360 nan 8.310 nan 0.000 0.462 214 R N 1.191 121.538 120.500 -0.255 0.000 2.092 214 R HA 0.028 4.370 4.340 0.003 0.000 0.231 214 R C 2.566 178.707 176.300 -0.265 0.000 1.119 214 R CA 1.210 57.136 56.100 -0.289 0.000 0.970 214 R CB -0.470 29.713 30.300 -0.195 0.000 0.864 214 R HN 0.403 nan 8.270 nan 0.000 0.440 215 A N 1.168 123.873 122.820 -0.192 0.000 1.930 215 A HA -0.074 4.248 4.320 0.003 0.000 0.217 215 A C 2.335 179.951 177.584 0.054 0.000 1.175 215 A CA 1.563 53.527 52.037 -0.121 0.000 0.627 215 A CB -0.492 18.292 19.000 -0.359 0.000 0.815 215 A HN 0.388 nan 8.150 nan 0.000 0.443 216 A N -0.123 122.678 122.820 -0.031 0.000 1.930 216 A HA -0.145 4.176 4.320 0.003 0.000 0.217 216 A C 2.092 179.505 177.584 -0.286 0.000 1.175 216 A CA 1.914 53.878 52.037 -0.122 0.000 0.627 216 A CB -0.434 18.186 19.000 -0.633 0.000 0.815 216 A HN 0.545 nan 8.150 nan 0.000 0.443 217 K N -0.177 119.875 120.400 -0.578 0.000 2.152 217 K HA -0.143 4.179 4.320 0.003 0.000 0.206 217 K C 1.548 177.974 176.600 -0.290 0.000 1.048 217 K CA 1.828 57.706 56.287 -0.682 0.000 0.933 217 K CB -0.196 31.688 32.500 -1.027 0.000 0.721 217 K HN 0.616 nan 8.250 nan 0.000 0.447 218 T N -2.371 112.068 114.554 -0.192 0.000 3.122 218 T HA 0.399 4.751 4.350 0.003 0.000 0.250 218 T C 0.416 175.098 174.700 -0.030 0.000 1.067 218 T CA -0.205 61.838 62.100 -0.095 0.000 0.966 218 T CB 0.397 69.216 68.868 -0.081 0.000 1.002 218 T HN 0.197 nan 8.240 nan 0.000 0.542 219 A N 1.752 124.562 122.820 -0.016 0.000 2.366 219 A HA 0.550 4.872 4.320 0.003 0.000 0.249 219 A C -0.070 177.495 177.584 -0.031 0.000 1.084 219 A CA -0.677 51.356 52.037 -0.006 0.000 0.794 219 A CB -0.077 18.884 19.000 -0.066 0.000 1.034 219 A HN 0.613 nan 8.150 nan 0.000 0.491 220 N N 0.922 119.599 118.700 -0.039 0.000 2.511 220 N HA 0.374 5.115 4.740 0.003 0.000 0.249 220 N C -1.008 174.474 175.510 -0.047 0.000 0.971 220 N CA -0.451 52.580 53.050 -0.033 0.000 0.938 220 N CB 0.645 39.119 38.487 -0.021 0.000 1.131 220 N HN 0.721 nan 8.380 nan 0.000 0.505 221 N N 1.979 120.656 118.700 -0.037 0.000 2.714 221 N HA -0.249 4.493 4.740 0.003 0.000 0.252 221 N C 0.818 176.288 175.510 -0.068 0.000 1.014 221 N CA 0.609 53.635 53.050 -0.040 0.000 0.735 221 N CB -0.746 37.722 38.487 -0.031 0.000 0.924 221 N HN 0.992 nan 8.380 nan 0.000 0.540 222 G N -2.510 106.231 108.800 -0.098 0.000 2.179 222 G HA2 -0.308 3.653 3.960 0.003 0.000 0.260 222 G HA3 -0.308 3.653 3.960 0.003 0.000 0.260 222 G C 0.069 174.782 174.900 -0.313 0.000 0.977 222 G CA 0.218 45.215 45.100 -0.172 0.000 0.641 222 G HN 0.441 nan 8.290 nan 0.000 0.533 223 V N 2.344 122.121 119.914 -0.230 0.000 2.333 223 V HA 0.577 4.699 4.120 0.003 0.000 0.274 223 V C 0.574 176.567 176.094 -0.167 0.000 1.028 223 V CA -1.064 61.104 62.300 -0.220 0.000 0.851 223 V CB 0.574 32.343 31.823 -0.090 0.000 1.000 223 V HN 0.215 nan 8.190 nan 0.000 0.456 224 F N 3.218 123.156 119.950 -0.020 0.000 2.629 224 F HA 0.025 4.554 4.527 0.002 0.000 0.377 224 F C 1.638 177.417 175.800 -0.036 0.000 1.101 224 F CA 0.286 58.265 58.000 -0.036 0.000 1.301 224 F CB 0.375 39.348 39.000 -0.044 0.000 1.062 224 F HN 0.662 nan 8.300 nan 0.000 0.583 225 Q N 1.406 121.303 119.800 0.161 0.000 2.077 225 Q HA -0.140 4.202 4.340 0.003 0.000 0.206 225 Q C -0.008 176.028 176.000 0.059 0.000 0.989 225 Q CA 2.051 57.895 55.803 0.068 0.000 0.853 225 Q CB -0.154 28.603 28.738 0.032 0.000 0.907 225 Q HN 0.654 nan 8.270 nan 0.000 0.418 226 T N 2.177 116.768 114.554 0.061 0.000 2.848 226 T HA 0.504 4.856 4.350 0.003 0.000 0.285 226 T C -2.707 172.017 174.700 0.039 0.000 0.995 226 T CA -1.622 60.497 62.100 0.032 0.000 0.970 226 T CB 1.797 70.661 68.868 -0.008 0.000 0.976 226 T HN 0.069 nan 8.240 nan 0.000 0.441 227 P HA 0.232 nan 4.420 nan 0.000 0.267 227 P C -0.754 176.517 177.300 -0.050 0.000 1.200 227 P CA -0.265 62.862 63.100 0.046 0.000 0.772 227 P CB 0.467 32.195 31.700 0.047 0.000 0.855 228 L N 1.621 122.770 121.223 -0.124 0.000 2.334 228 L HA 0.486 4.827 4.340 0.003 0.000 0.275 228 L C -0.239 176.556 176.870 -0.125 0.000 1.036 228 L CA -1.058 53.662 54.840 -0.199 0.000 0.807 228 L CB 1.589 43.405 42.059 -0.404 0.000 1.231 228 L HN 0.030 nan 8.230 nan 0.000 0.438 229 V N 4.198 124.058 119.914 -0.090 0.000 2.284 229 V HA 0.313 4.434 4.120 0.003 0.000 0.274 229 V C 0.107 176.181 176.094 -0.034 0.000 1.023 229 V CA -0.382 61.895 62.300 -0.038 0.000 0.808 229 V CB 1.033 32.851 31.823 -0.009 0.000 1.035 229 V HN 0.489 nan 8.190 nan 0.000 0.445 230 L N 5.104 126.307 121.223 -0.033 0.000 2.331 230 L HA 0.678 5.019 4.340 0.003 0.000 0.278 230 L C 0.664 177.559 176.870 0.041 0.000 1.106 230 L CA 0.177 55.008 54.840 -0.016 0.000 0.824 230 L CB 1.269 43.300 42.059 -0.046 0.000 1.142 230 L HN 0.746 nan 8.230 nan 0.000 0.443 231 T N -0.715 113.855 114.554 0.028 0.000 2.865 231 T HA 0.642 4.994 4.350 0.003 0.000 0.294 231 T C -0.662 174.047 174.700 0.015 0.000 1.119 231 T CA -0.830 61.288 62.100 0.029 0.000 1.007 231 T CB 2.088 70.974 68.868 0.031 0.000 1.225 231 T HN 0.464 nan 8.240 nan 0.000 0.515 232 S N -0.396 115.294 115.700 -0.017 0.000 2.536 232 S HA 0.405 4.877 4.470 0.003 0.000 0.271 232 S C 0.459 175.003 174.600 -0.092 0.000 1.134 232 S CA -0.705 57.444 58.200 -0.084 0.000 0.897 232 S CB 0.911 63.987 63.200 -0.206 0.000 1.094 232 S HN 0.973 nan 8.310 nan 0.000 0.473 233 Y N 2.654 122.973 120.300 0.032 0.000 2.315 233 Y HA 0.089 4.640 4.550 0.003 0.000 0.288 233 Y C 1.852 177.763 175.900 0.017 0.000 1.154 233 Y CA 1.428 59.544 58.100 0.026 0.000 1.229 233 Y CB -0.711 37.770 38.460 0.035 0.000 0.980 233 Y HN 0.602 nan 8.280 nan 0.000 0.540 234 A N 0.494 122.914 122.820 -0.667 0.000 2.169 234 A HA 0.242 4.564 4.320 0.003 0.000 0.212 234 A C 0.829 178.302 177.584 -0.185 0.000 1.153 234 A CA 0.850 52.649 52.037 -0.398 0.000 0.756 234 A CB -0.396 18.252 19.000 -0.587 0.000 0.813 234 A HN 0.265 nan 8.150 nan 0.000 0.471 235 V N 2.237 122.058 119.914 -0.156 0.000 2.361 235 V HA 0.209 4.330 4.120 0.003 0.000 0.252 235 V C -2.690 173.378 176.094 -0.043 0.000 0.986 235 V CA -1.632 60.615 62.300 -0.089 0.000 1.033 235 V CB 0.549 32.315 31.823 -0.096 0.000 1.282 235 V HN 0.266 nan 8.190 nan 0.000 0.514 236 P HA 0.241 nan 4.420 nan 0.000 0.268 236 P C 1.015 178.316 177.300 0.002 0.000 1.205 236 P CA 1.248 64.353 63.100 0.009 0.000 0.771 236 P CB 1.267 32.983 31.700 0.025 0.000 0.858 237 G N 0.913 109.717 108.800 0.008 0.000 2.176 237 G HA2 -0.163 3.799 3.960 0.003 0.000 0.253 237 G HA3 -0.163 3.799 3.960 0.003 0.000 0.253 237 G C -0.188 174.714 174.900 0.002 0.000 0.979 237 G CA -0.009 45.095 45.100 0.006 0.000 0.641 237 G HN 0.573 nan 8.290 nan 0.000 0.530 238 V N 1.038 120.953 119.914 0.000 0.000 2.680 238 V HA 0.765 4.887 4.120 0.003 0.000 0.309 238 V C 0.088 176.196 176.094 0.022 0.000 1.052 238 V CA -0.233 62.067 62.300 -0.000 0.000 0.908 238 V CB 1.871 33.680 31.823 -0.023 0.000 1.001 238 V HN 0.630 nan 8.190 nan 0.000 0.431 239 E N 2.339 122.565 120.200 0.044 0.000 2.392 239 E HA 0.536 4.888 4.350 0.003 0.000 0.269 239 E C -1.948 174.756 176.600 0.174 0.000 0.924 239 E CA -0.945 55.508 56.400 0.088 0.000 0.784 239 E CB 2.663 32.406 29.700 0.072 0.000 1.292 239 E HN 0.497 nan 8.360 nan 0.000 0.447 240 W N 2.350 123.629 121.300 -0.034 0.000 2.543 240 W HA 0.388 5.049 4.660 0.002 0.000 0.318 240 W C -1.095 175.415 176.519 -0.016 0.000 1.002 240 W CA -1.372 55.955 57.345 -0.030 0.000 1.302 240 W CB 1.062 30.486 29.460 -0.059 0.000 1.299 240 W HN 0.528 nan 8.180 nan 0.000 0.424 241 R N 4.467 125.135 120.500 0.279 0.000 2.248 241 R HA 0.421 4.763 4.340 0.003 0.000 0.328 241 R C -0.269 176.028 176.300 -0.004 0.000 1.067 241 R CA -0.343 55.809 56.100 0.086 0.000 0.924 241 R CB 1.053 31.417 30.300 0.107 0.000 1.013 241 R HN 0.299 nan 8.270 nan 0.000 0.454 242 V N -0.229 119.607 119.914 -0.132 0.000 2.735 242 V HA 0.466 4.588 4.120 0.003 0.000 0.310 242 V C 0.670 176.827 176.094 0.104 0.000 1.061 242 V CA -0.660 61.568 62.300 -0.121 0.000 0.913 242 V CB 1.870 33.470 31.823 -0.372 0.000 1.005 242 V HN 0.861 nan 8.190 nan 0.000 0.428 243 T N -0.690 113.958 114.554 0.156 0.000 2.971 243 T HA 0.283 4.635 4.350 0.003 0.000 0.252 243 T C 0.721 175.477 174.700 0.094 0.000 1.022 243 T CA 0.710 62.930 62.100 0.199 0.000 0.980 243 T CB 0.057 68.979 68.868 0.090 0.000 1.044 243 T HN 1.280 nan 8.240 nan 0.000 0.501 244 T N -1.033 113.499 114.554 -0.038 0.000 2.906 244 T HA 0.622 4.974 4.350 0.003 0.000 0.295 244 T C 1.087 175.540 174.700 -0.411 0.000 1.061 244 T CA -0.548 61.345 62.100 -0.345 0.000 1.000 244 T CB 1.905 70.689 68.868 -0.139 0.000 1.103 244 T HN -0.181 nan 8.240 nan 0.000 0.486 245 V N 1.813 121.387 119.914 -0.568 0.000 2.343 245 V HA -0.109 4.013 4.120 0.003 0.000 0.247 245 V C 3.134 179.244 176.094 0.027 0.000 1.051 245 V CA 2.463 64.663 62.300 -0.167 0.000 1.036 245 V CB -1.491 30.307 31.823 -0.042 0.000 0.654 245 V HN 1.089 nan 8.190 nan 0.000 0.451 246 A N -0.495 122.323 122.820 -0.003 0.000 1.940 246 A HA -0.287 4.035 4.320 0.003 0.000 0.219 246 A C 2.157 179.813 177.584 0.119 0.000 1.176 246 A CA 2.000 54.072 52.037 0.058 0.000 0.631 246 A CB -0.543 18.479 19.000 0.036 0.000 0.814 246 A HN 0.630 nan 8.150 nan 0.000 0.446 247 E N -0.566 119.702 120.200 0.113 0.000 2.171 247 E HA -0.164 4.187 4.350 0.003 0.000 0.197 247 E C 1.716 178.481 176.600 0.275 0.000 0.997 247 E CA 1.707 58.224 56.400 0.195 0.000 0.810 247 E CB -0.232 29.541 29.700 0.122 0.000 0.738 247 E HN 0.697 nan 8.360 nan 0.000 0.467 248 V N -2.282 117.727 119.914 0.159 0.000 3.621 248 V HA 0.115 4.237 4.120 0.003 0.000 0.285 248 V C -0.078 176.220 176.094 0.341 0.000 1.346 248 V CA -0.079 62.300 62.300 0.133 0.000 1.104 248 V CB -0.340 31.458 31.823 -0.043 0.000 0.913 248 V HN 0.137 nan 8.190 nan 0.000 0.432 249 E N 1.462 121.859 120.200 0.327 0.000 2.222 249 E HA -0.185 4.167 4.350 0.003 0.000 0.189 249 E C -0.090 176.681 176.600 0.286 0.000 1.415 249 E CA 0.174 56.757 56.400 0.304 0.000 0.689 249 E CB -0.962 28.973 29.700 0.392 0.000 1.107 249 E HN 0.548 nan 8.360 nan 0.000 0.350 250 I N 0.357 121.021 120.570 0.157 0.000 2.752 250 I HA -0.022 4.150 4.170 0.003 0.000 0.287 250 I C 1.853 177.901 176.117 -0.116 0.000 1.188 250 I CA 1.173 62.454 61.300 -0.032 0.000 1.427 250 I CB 0.708 38.467 38.000 -0.402 0.000 1.365 250 I HN 0.419 nan 8.210 nan 0.000 0.585 251 G N 6.336 115.024 108.800 -0.187 0.000 2.599 251 G HA2 0.213 4.175 3.960 0.003 0.000 0.210 251 G HA3 0.213 4.175 3.960 0.003 0.000 0.210 251 G C 0.318 175.096 174.900 -0.204 0.000 1.177 251 G CA 0.240 45.241 45.100 -0.166 0.000 0.835 251 G HN 0.515 nan 8.290 nan 0.000 0.575 252 I N -0.643 119.795 120.570 -0.220 0.000 2.752 252 I HA 0.540 4.712 4.170 0.003 0.000 0.295 252 I C -1.462 174.680 176.117 0.041 0.000 1.219 252 I CA -1.202 60.026 61.300 -0.120 0.000 1.030 252 I CB 2.253 40.239 38.000 -0.025 0.000 1.259 252 I HN -0.034 nan 8.210 nan 0.000 0.423 253 F N 6.125 126.160 119.950 0.142 0.000 2.389 253 F HA 0.357 4.885 4.527 0.002 0.000 0.337 253 F C 0.159 175.924 175.800 -0.058 0.000 1.112 253 F CA -0.256 57.796 58.000 0.086 0.000 1.192 253 F CB 0.995 40.050 39.000 0.092 0.000 1.185 253 F HN 0.281 nan 8.300 nan 0.000 0.552 254 L N 2.845 123.855 121.223 -0.355 0.000 2.456 254 L HA 0.094 4.436 4.340 0.003 0.000 0.272 254 L C 0.113 176.911 176.870 -0.120 0.000 1.189 254 L CA 0.088 54.579 54.840 -0.582 0.000 0.846 254 L CB 0.054 41.383 42.059 -1.217 0.000 1.111 254 L HN 0.624 nan 8.230 nan 0.000 0.475 255 N N 2.547 121.209 118.700 -0.063 0.000 2.405 255 N HA 0.242 4.983 4.740 0.003 0.000 0.260 255 N C 0.218 175.729 175.510 0.002 0.000 1.152 255 N CA -0.034 53.033 53.050 0.029 0.000 0.948 255 N CB 0.572 39.059 38.487 0.000 0.000 1.111 255 N HN 0.526 nan 8.380 nan 0.000 0.485 256 V N -0.634 119.311 119.914 0.051 0.000 3.043 256 V HA 0.364 4.485 4.120 0.003 0.000 0.357 256 V C -0.090 175.970 176.094 -0.056 0.000 1.372 256 V CA -0.608 61.654 62.300 -0.064 0.000 1.214 256 V CB -0.382 31.344 31.823 -0.162 0.000 1.224 256 V HN 0.428 nan 8.190 nan 0.000 0.507 257 D N 0.000 120.402 120.400 0.004 0.000 6.856 257 D HA 0.000 4.642 4.640 0.003 0.000 0.175 257 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 257 D CB 0.000 40.820 40.800 0.034 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683