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 2g1p_1_A DATA FIRST_RESID 3 DATA SEQUENCE KNRAFLKWAG GKYPLLDDIK RHLPKGECLV EPFVGAGSVF LNTDFSRYIL DATA SEQUENCE ADINSDLISL YNIVKMRTDE YVQAARELFV PETNCAEVYY QFREEFNKSQ DATA SEQUENCE DPFRRAVLFL YLNRYGYNGL CRYNLRGEFN VPFGRYKKPY FPEAELYHFA DATA SEQUENCE EKAQNAFFYC ESYADSMARA DDSSVVYCDP PYAPLXXXXX XXXXXXNSFT DATA SEQUENCE LEQQAHLAEI AEGLVERHIP VLISNHDTML TREWYQRAKL HVVKXXXXXX DATA SEQUENCE XXXXXXXKVD ELLALYKP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.662 176.600 0.103 0.000 0.988 3 K CA 0.000 56.298 56.287 0.019 0.000 0.838 3 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 4 N N 2.038 120.804 118.700 0.111 0.000 2.399 4 N HA 0.343 5.084 4.740 0.002 0.000 0.295 4 N C -0.784 174.886 175.510 0.267 0.000 1.048 4 N CA -0.737 52.376 53.050 0.105 0.000 0.886 4 N CB 1.331 39.828 38.487 0.017 0.000 1.185 4 N HN 0.244 nan 8.380 nan 0.000 0.487 5 R N 0.697 121.314 120.500 0.194 0.000 2.457 5 R HA 0.481 4.823 4.340 0.002 0.000 0.284 5 R C 0.091 176.507 176.300 0.193 0.000 1.024 5 R CA -0.510 55.673 56.100 0.139 0.000 1.025 5 R CB 1.118 31.407 30.300 -0.019 0.000 1.063 5 R HN 0.643 nan 8.270 nan 0.000 0.493 6 A N 1.981 124.903 122.820 0.169 0.000 2.346 6 A HA 0.188 4.509 4.320 0.002 0.000 0.252 6 A C 0.823 178.499 177.584 0.153 0.000 1.089 6 A CA -0.180 51.953 52.037 0.159 0.000 0.797 6 A CB -0.011 19.033 19.000 0.073 0.000 1.047 6 A HN 0.759 nan 8.150 nan 0.000 0.494 7 F N -0.789 119.194 119.950 0.055 0.000 2.754 7 F HA 0.459 4.987 4.527 0.002 0.000 0.297 7 F C -0.014 175.792 175.800 0.009 0.000 1.122 7 F CA -0.298 57.688 58.000 -0.023 0.000 1.400 7 F CB -0.324 38.587 39.000 -0.147 0.000 1.117 7 F HN 0.165 nan 8.300 nan 0.000 0.587 8 L N 1.745 122.763 121.223 -0.341 0.000 2.334 8 L HA 0.430 4.771 4.340 0.002 0.000 0.275 8 L C -0.091 176.826 176.870 0.079 0.000 1.036 8 L CA -0.981 53.789 54.840 -0.117 0.000 0.807 8 L CB 1.754 43.673 42.059 -0.232 0.000 1.231 8 L HN -0.097 nan 8.230 nan 0.000 0.438 9 K N 2.004 122.500 120.400 0.160 0.000 2.174 9 K HA 0.338 4.659 4.320 0.002 0.000 0.275 9 K C -1.193 175.616 176.600 0.349 0.000 1.015 9 K CA -0.239 56.148 56.287 0.167 0.000 0.933 9 K CB 1.465 34.005 32.500 0.066 0.000 1.025 9 K HN 0.473 nan 8.250 nan 0.000 0.463 10 W N 1.502 122.821 121.300 0.031 0.000 3.615 10 W HA 0.316 4.977 4.660 0.002 0.000 0.319 10 W C -1.212 175.352 176.519 0.076 0.000 1.172 10 W CA -0.791 56.589 57.345 0.058 0.000 1.240 10 W CB 1.392 30.895 29.460 0.072 0.000 1.313 10 W HN 0.694 nan 8.180 nan 0.000 0.487 11 A N 2.561 125.259 122.820 -0.204 0.000 2.548 11 A HA 0.443 4.764 4.320 0.002 0.000 0.247 11 A C 1.156 178.761 177.584 0.034 0.000 1.067 11 A CA 1.743 53.730 52.037 -0.083 0.000 0.757 11 A CB -0.220 18.679 19.000 -0.169 0.000 0.996 11 A HN 1.774 nan 8.150 nan 0.000 0.504 12 G N 1.846 110.756 108.800 0.183 0.000 2.175 12 G HA2 0.026 3.987 3.960 0.002 0.000 0.244 12 G HA3 0.026 3.987 3.960 0.002 0.000 0.244 12 G C 0.913 175.956 174.900 0.238 0.000 0.982 12 G CA 0.336 45.542 45.100 0.177 0.000 0.641 12 G HN 2.038 nan 8.290 nan 0.000 0.527 13 G N -0.183 108.799 108.800 0.303 0.000 2.391 13 G HA2 0.396 4.357 3.960 0.002 0.000 0.234 13 G HA3 0.396 4.357 3.960 0.002 0.000 0.234 13 G C 0.691 175.751 174.900 0.267 0.000 1.284 13 G CA 0.147 45.429 45.100 0.302 0.000 0.873 13 G HN 0.210 nan 8.290 nan 0.000 0.549 14 K N 2.064 122.616 120.400 0.254 0.000 2.399 14 K HA 0.041 4.363 4.320 0.002 0.000 0.204 14 K C 1.207 177.927 176.600 0.200 0.000 1.023 14 K CA -0.528 55.893 56.287 0.224 0.000 1.127 14 K CB -0.041 32.583 32.500 0.207 0.000 0.856 14 K HN 0.709 nan 8.250 nan 0.000 0.514 15 Y N 3.027 123.392 120.300 0.109 0.000 2.102 15 Y HA -0.224 4.327 4.550 0.003 0.000 0.280 15 Y C -1.007 174.934 175.900 0.067 0.000 1.178 15 Y CA 2.043 60.190 58.100 0.078 0.000 1.146 15 Y CB -0.821 37.683 38.460 0.073 0.000 0.968 15 Y HN 0.080 nan 8.280 nan 0.000 0.504 16 P HA -0.122 nan 4.420 nan 0.000 0.222 16 P C 0.760 178.090 177.300 0.051 0.000 1.147 16 P CA 1.293 64.479 63.100 0.143 0.000 0.790 16 P CB 0.050 31.857 31.700 0.179 0.000 0.780 17 L N -1.897 119.363 121.223 0.063 0.000 2.700 17 L HA 0.164 4.505 4.340 0.002 0.000 0.234 17 L C 1.776 178.643 176.870 -0.005 0.000 1.156 17 L CA 0.414 55.286 54.840 0.053 0.000 0.946 17 L CB -0.986 41.142 42.059 0.115 0.000 1.216 17 L HN -0.086 nan 8.230 nan 0.000 0.493 18 L N -0.705 120.472 121.223 -0.078 0.000 2.042 18 L HA -0.233 4.108 4.340 0.002 0.000 0.210 18 L C 1.966 178.779 176.870 -0.095 0.000 1.076 18 L CA 1.202 55.974 54.840 -0.114 0.000 0.749 18 L CB -0.372 41.565 42.059 -0.202 0.000 0.893 18 L HN 0.298 nan 8.230 nan 0.000 0.432 19 D N 0.029 120.374 120.400 -0.091 0.000 2.123 19 D HA -0.193 4.448 4.640 0.002 0.000 0.196 19 D C 1.840 178.110 176.300 -0.050 0.000 0.992 19 D CA 1.321 55.277 54.000 -0.073 0.000 0.833 19 D CB -0.262 40.501 40.800 -0.063 0.000 0.954 19 D HN 0.364 nan 8.370 nan 0.000 0.455 20 D N 0.224 120.620 120.400 -0.005 0.000 2.117 20 D HA -0.082 4.560 4.640 0.002 0.000 0.198 20 D C 2.384 178.740 176.300 0.092 0.000 0.982 20 D CA 0.461 54.497 54.000 0.060 0.000 0.828 20 D CB -0.033 40.828 40.800 0.103 0.000 0.967 20 D HN 0.276 nan 8.370 nan 0.000 0.464 21 I N 1.200 121.788 120.570 0.030 0.000 2.179 21 I HA -0.251 3.921 4.170 0.002 0.000 0.242 21 I C 2.351 178.446 176.117 -0.036 0.000 1.088 21 I CA 1.214 62.508 61.300 -0.010 0.000 1.357 21 I CB -0.122 37.781 38.000 -0.161 0.000 1.051 21 I HN -0.118 nan 8.210 nan 0.000 0.409 22 K N 0.362 120.720 120.400 -0.069 0.000 2.147 22 K HA -0.133 4.189 4.320 0.002 0.000 0.205 22 K C 2.220 178.755 176.600 -0.108 0.000 1.049 22 K CA 1.020 57.265 56.287 -0.069 0.000 0.936 22 K CB -0.158 32.298 32.500 -0.072 0.000 0.722 22 K HN 0.250 nan 8.250 nan 0.000 0.446 23 R N -0.031 120.362 120.500 -0.178 0.000 2.120 23 R HA -0.115 4.227 4.340 0.002 0.000 0.234 23 R C 1.081 177.075 176.300 -0.511 0.000 1.123 23 R CA 1.366 57.249 56.100 -0.362 0.000 0.975 23 R CB -0.110 29.891 30.300 -0.498 0.000 0.866 23 R HN 0.414 nan 8.270 nan 0.000 0.446 24 H N -1.467 117.543 119.070 -0.100 0.000 2.652 24 H HA 0.137 4.694 4.556 0.001 0.000 0.274 24 H C -0.654 174.665 175.328 -0.014 0.000 1.021 24 H CA -0.430 55.555 56.048 -0.106 0.000 1.187 24 H CB 0.534 30.176 29.762 -0.201 0.000 1.505 24 H HN -0.072 nan 8.280 nan 0.000 0.530 25 L N 3.069 124.336 121.223 0.074 0.000 2.278 25 L HA 0.347 4.688 4.340 0.002 0.000 0.287 25 L C -2.316 174.627 176.870 0.121 0.000 1.072 25 L CA -2.232 52.680 54.840 0.120 0.000 0.819 25 L CB 0.507 42.633 42.059 0.113 0.000 1.176 25 L HN -0.081 nan 8.230 nan 0.000 0.435 26 P HA 0.308 nan 4.420 nan 0.000 0.272 26 P C -0.898 176.496 177.300 0.158 0.000 1.240 26 P CA -0.227 62.946 63.100 0.122 0.000 0.791 26 P CB 0.337 32.114 31.700 0.128 0.000 0.978 27 K N 0.328 120.774 120.400 0.077 0.000 2.087 27 K HA 0.741 5.062 4.320 0.002 0.000 0.255 27 K C 0.330 176.998 176.600 0.114 0.000 0.988 27 K CA 0.054 56.351 56.287 0.016 0.000 0.915 27 K CB 0.764 33.221 32.500 -0.072 0.000 1.043 27 K HN 0.884 nan 8.250 nan 0.000 0.457 28 G N -0.711 108.170 108.800 0.134 0.000 2.441 28 G HA2 0.338 4.299 3.960 0.002 0.000 0.294 28 G HA3 0.338 4.299 3.960 0.002 0.000 0.294 28 G C -0.034 174.981 174.900 0.191 0.000 1.393 28 G CA -0.124 45.084 45.100 0.179 0.000 0.796 28 G HN 0.518 nan 8.290 nan 0.000 0.494 29 E N -1.481 118.795 120.200 0.128 0.000 2.112 29 E HA 0.054 4.406 4.350 0.002 0.000 0.190 29 E C 0.615 177.288 176.600 0.122 0.000 0.979 29 E CA 1.019 57.473 56.400 0.089 0.000 0.814 29 E CB 0.391 30.113 29.700 0.036 0.000 0.762 29 E HN 0.372 nan 8.360 nan 0.000 0.460 30 C N 0.824 120.173 119.300 0.081 0.000 2.547 30 C HA 0.588 5.049 4.460 0.002 0.000 0.313 30 C C -1.164 173.602 174.990 -0.373 0.000 1.191 30 C CA -1.049 57.902 59.018 -0.113 0.000 1.474 30 C CB 0.456 28.149 27.740 -0.077 0.000 2.081 30 C HN 0.237 nan 8.230 nan 0.000 0.476 31 L N 6.573 127.336 121.223 -0.767 0.000 2.296 31 L HA 0.756 5.097 4.340 0.002 0.000 0.286 31 L C -0.632 176.050 176.870 -0.313 0.000 1.023 31 L CA 0.031 54.349 54.840 -0.870 0.000 0.812 31 L CB 1.674 42.936 42.059 -1.327 0.000 1.223 31 L HN 0.593 nan 8.230 nan 0.000 0.421 32 V N 4.851 124.656 119.914 -0.182 0.000 2.394 32 V HA 0.434 4.555 4.120 0.002 0.000 0.282 32 V C -0.261 175.827 176.094 -0.010 0.000 1.031 32 V CA -0.587 61.670 62.300 -0.072 0.000 0.881 32 V CB 1.319 33.101 31.823 -0.068 0.000 0.982 32 V HN 0.735 nan 8.190 nan 0.000 0.451 33 E N 6.237 126.450 120.200 0.021 0.000 2.149 33 E HA 0.279 4.630 4.350 0.002 0.000 0.255 33 E C -2.102 174.499 176.600 0.001 0.000 0.888 33 E CA -1.624 54.815 56.400 0.064 0.000 0.742 33 E CB 2.164 31.947 29.700 0.138 0.000 1.164 33 E HN 0.439 nan 8.360 nan 0.000 0.422 34 P HA -0.054 nan 4.420 nan 0.000 0.223 34 P C -0.220 176.777 177.300 -0.506 0.000 1.151 34 P CA 0.890 63.817 63.100 -0.288 0.000 0.787 34 P CB 0.196 31.676 31.700 -0.367 0.000 0.788 35 F N -1.887 118.051 119.950 -0.020 0.000 2.542 35 F HA 0.213 4.742 4.527 0.002 0.000 0.323 35 F C 1.431 177.247 175.800 0.027 0.000 1.411 35 F CA -0.421 57.568 58.000 -0.017 0.000 1.124 35 F CB -0.090 38.833 39.000 -0.128 0.000 1.331 35 F HN -0.332 nan 8.300 nan 0.000 0.560 36 V N 1.391 121.401 119.914 0.161 0.000 2.392 36 V HA -0.081 4.040 4.120 0.002 0.000 0.249 36 V C 1.824 177.992 176.094 0.122 0.000 1.059 36 V CA 2.264 64.661 62.300 0.161 0.000 1.051 36 V CB -0.775 31.146 31.823 0.163 0.000 0.658 36 V HN 0.853 nan 8.190 nan 0.000 0.455 37 G N -0.266 108.571 108.800 0.061 0.000 2.614 37 G HA2 -0.360 3.601 3.960 0.002 0.000 0.303 37 G HA3 -0.360 3.601 3.960 0.002 0.000 0.303 37 G C 1.070 175.640 174.900 -0.551 0.000 1.270 37 G CA 0.651 45.588 45.100 -0.273 0.000 0.988 37 G HN 1.551 nan 8.290 nan 0.000 0.551 38 A N 0.147 122.544 122.820 -0.705 0.000 2.206 38 A HA 0.503 4.825 4.320 0.002 0.000 0.211 38 A C 2.657 180.233 177.584 -0.013 0.000 1.158 38 A CA 1.880 53.677 52.037 -0.399 0.000 0.761 38 A CB -0.835 18.025 19.000 -0.232 0.000 0.801 38 A HN 2.930 nan 8.150 nan 0.000 0.473 39 G N -0.977 107.875 108.800 0.086 0.000 2.160 39 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 39 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 39 G C 0.915 175.948 174.900 0.222 0.000 1.022 39 G CA 0.750 45.984 45.100 0.223 0.000 0.741 39 G HN 0.470 nan 8.290 nan 0.000 0.508 40 S N -1.130 114.680 115.700 0.185 0.000 2.400 40 S HA -0.101 4.371 4.470 0.002 0.000 0.232 40 S C 2.538 177.210 174.600 0.119 0.000 1.025 40 S CA 1.501 59.805 58.200 0.173 0.000 0.993 40 S CB -0.002 63.326 63.200 0.213 0.000 0.808 40 S HN 0.546 nan 8.310 nan 0.000 0.478 41 V N 1.334 121.329 119.914 0.135 0.000 2.323 41 V HA -0.107 4.014 4.120 0.002 0.000 0.244 41 V C 1.892 178.070 176.094 0.140 0.000 1.041 41 V CA 1.672 64.019 62.300 0.078 0.000 1.025 41 V CB -0.787 31.034 31.823 -0.004 0.000 0.656 41 V HN 0.568 nan 8.190 nan 0.000 0.451 42 F N 1.176 121.105 119.950 -0.034 0.000 2.091 42 F HA -0.225 4.303 4.527 0.002 0.000 0.299 42 F C 1.892 177.510 175.800 -0.303 0.000 1.103 42 F CA 1.788 59.621 58.000 -0.277 0.000 1.228 42 F CB -0.560 38.176 39.000 -0.440 0.000 0.984 42 F HN 0.073 nan 8.300 nan 0.000 0.477 43 L N 0.054 120.995 121.223 -0.469 0.000 2.465 43 L HA -0.087 4.254 4.340 0.002 0.000 0.224 43 L C 0.957 177.743 176.870 -0.139 0.000 1.145 43 L CA 0.720 55.258 54.840 -0.503 0.000 0.834 43 L CB -0.564 41.387 42.059 -0.179 0.000 0.944 43 L HN 0.235 nan 8.230 nan 0.000 0.451 44 N N -0.457 118.207 118.700 -0.059 0.000 2.291 44 N HA 0.112 4.853 4.740 0.002 0.000 0.244 44 N C -0.014 175.509 175.510 0.022 0.000 1.216 44 N CA 0.178 53.223 53.050 -0.008 0.000 0.879 44 N CB 1.101 39.575 38.487 -0.021 0.000 1.167 44 N HN 0.262 nan 8.380 nan 0.000 0.515 45 T N -1.930 112.676 114.554 0.087 0.000 2.858 45 T HA 0.368 4.720 4.350 0.002 0.000 0.285 45 T C -0.604 174.209 174.700 0.189 0.000 1.052 45 T CA -0.712 61.495 62.100 0.179 0.000 1.009 45 T CB 2.290 71.429 68.868 0.452 0.000 1.241 45 T HN 0.020 nan 8.240 nan 0.000 0.542 46 D N 0.176 120.619 120.400 0.071 0.000 2.879 46 D HA 0.207 4.848 4.640 0.002 0.000 0.351 46 D C -1.000 175.242 176.300 -0.097 0.000 1.239 46 D CA -0.458 53.565 54.000 0.038 0.000 0.771 46 D CB -0.588 40.185 40.800 -0.046 0.000 1.176 46 D HN 0.345 nan 8.370 nan 0.000 0.496 47 F N 1.531 121.444 119.950 -0.061 0.000 2.410 47 F HA 0.116 4.644 4.527 0.002 0.000 0.334 47 F C 2.441 178.104 175.800 -0.229 0.000 1.134 47 F CA -0.098 57.728 58.000 -0.290 0.000 1.227 47 F CB 1.469 40.047 39.000 -0.704 0.000 1.194 47 F HN 0.090 nan 8.300 nan 0.000 0.571 48 S N 1.341 117.028 115.700 -0.021 0.000 2.423 48 S HA -0.037 4.434 4.470 0.002 0.000 0.231 48 S C 0.424 175.016 174.600 -0.013 0.000 1.014 48 S CA 0.483 58.677 58.200 -0.010 0.000 0.965 48 S CB -0.321 62.872 63.200 -0.011 0.000 0.785 48 S HN 0.731 nan 8.310 nan 0.000 0.495 49 R N -1.628 118.812 120.500 -0.101 0.000 2.692 49 R HA 0.636 4.977 4.340 0.002 0.000 0.269 49 R C -2.181 173.948 176.300 -0.284 0.000 1.030 49 R CA -1.014 55.038 56.100 -0.081 0.000 0.882 49 R CB 0.634 30.917 30.300 -0.029 0.000 1.250 49 R HN 0.173 nan 8.270 nan 0.000 0.465 50 Y N 0.564 120.814 120.300 -0.084 0.000 2.524 50 Y HA 0.573 5.124 4.550 0.002 0.000 0.347 50 Y C -0.304 175.486 175.900 -0.184 0.000 1.005 50 Y CA -0.987 57.017 58.100 -0.161 0.000 1.025 50 Y CB 2.594 40.901 38.460 -0.255 0.000 1.275 50 Y HN 0.397 nan 8.280 nan 0.000 0.460 51 I N 4.560 125.144 120.570 0.023 0.000 2.411 51 I HA 0.372 4.543 4.170 0.002 0.000 0.284 51 I C -1.272 174.848 176.117 0.004 0.000 1.012 51 I CA -0.423 60.924 61.300 0.079 0.000 1.119 51 I CB 0.932 38.982 38.000 0.083 0.000 1.261 51 I HN 0.344 nan 8.210 nan 0.000 0.448 52 L N 6.502 127.676 121.223 -0.080 0.000 2.325 52 L HA 0.841 5.183 4.340 0.002 0.000 0.281 52 L C -0.114 176.832 176.870 0.127 0.000 1.004 52 L CA -0.433 54.365 54.840 -0.071 0.000 0.823 52 L CB 1.735 43.599 42.059 -0.326 0.000 1.236 52 L HN 0.615 nan 8.230 nan 0.000 0.415 53 A N 2.611 125.501 122.820 0.117 0.000 2.469 53 A HA 0.866 5.187 4.320 0.002 0.000 0.299 53 A C -1.504 176.118 177.584 0.063 0.000 1.098 53 A CA -0.437 51.676 52.037 0.127 0.000 0.737 53 A CB 2.301 21.338 19.000 0.061 0.000 1.312 53 A HN 0.701 nan 8.150 nan 0.000 0.414 54 D N 0.050 120.485 120.400 0.059 0.000 2.685 54 D HA 0.192 4.833 4.640 0.002 0.000 0.236 54 D C -0.278 176.052 176.300 0.051 0.000 1.233 54 D CA -0.461 53.569 54.000 0.050 0.000 0.760 54 D CB 1.847 42.701 40.800 0.090 0.000 1.410 54 D HN 0.278 nan 8.370 nan 0.000 0.439 55 I N 1.822 122.439 120.570 0.079 0.000 2.928 55 I HA 0.011 4.183 4.170 0.002 0.000 0.266 55 I C 0.715 176.881 176.117 0.082 0.000 1.234 55 I CA 0.435 61.784 61.300 0.082 0.000 1.483 55 I CB -0.254 37.823 38.000 0.128 0.000 1.097 55 I HN 0.249 nan 8.210 nan 0.000 0.455 56 N N 0.248 119.018 118.700 0.117 0.000 2.406 56 N HA -0.039 4.702 4.740 0.002 0.000 0.265 56 N C 1.318 176.838 175.510 0.017 0.000 1.203 56 N CA 0.805 53.925 53.050 0.117 0.000 0.945 56 N CB 0.824 39.467 38.487 0.261 0.000 1.165 56 N HN 0.332 nan 8.380 nan 0.000 0.485 57 S N 2.722 118.416 115.700 -0.010 0.000 2.383 57 S HA -0.113 4.358 4.470 0.002 0.000 0.227 57 S C 1.042 175.585 174.600 -0.095 0.000 1.026 57 S CA 0.754 58.926 58.200 -0.046 0.000 0.981 57 S CB 0.076 63.253 63.200 -0.038 0.000 0.818 57 S HN 0.506 nan 8.310 nan 0.000 0.472 58 D N 1.561 121.927 120.400 -0.057 0.000 2.117 58 D HA -0.022 4.619 4.640 0.002 0.000 0.197 58 D C 1.892 177.882 176.300 -0.517 0.000 0.987 58 D CA 0.858 54.774 54.000 -0.139 0.000 0.829 58 D CB -0.453 40.454 40.800 0.178 0.000 0.961 58 D HN 0.354 nan 8.370 nan 0.000 0.460 59 L N 0.866 121.764 121.223 -0.541 0.000 2.017 59 L HA -0.141 4.200 4.340 0.002 0.000 0.208 59 L C 2.073 178.418 176.870 -0.875 0.000 1.073 59 L CA 1.284 55.603 54.840 -0.867 0.000 0.745 59 L CB -0.323 41.397 42.059 -0.566 0.000 0.894 59 L HN -0.062 nan 8.230 nan 0.000 0.432 60 I N -1.060 119.235 120.570 -0.458 0.000 2.252 60 I HA -0.230 3.941 4.170 0.002 0.000 0.245 60 I C 2.704 178.650 176.117 -0.286 0.000 1.102 60 I CA 1.595 62.719 61.300 -0.292 0.000 1.385 60 I CB -1.515 36.443 38.000 -0.070 0.000 1.064 60 I HN 0.386 nan 8.210 nan 0.000 0.414 61 S N 1.164 116.710 115.700 -0.256 0.000 2.359 61 S HA -0.201 4.271 4.470 0.002 0.000 0.224 61 S C 2.102 176.542 174.600 -0.267 0.000 1.035 61 S CA 1.565 59.648 58.200 -0.195 0.000 1.018 61 S CB -0.446 62.666 63.200 -0.147 0.000 0.876 61 S HN 0.369 nan 8.310 nan 0.000 0.448 62 L N 0.845 121.818 121.223 -0.416 0.000 2.012 62 L HA -0.075 4.266 4.340 0.002 0.000 0.210 62 L C 2.061 178.691 176.870 -0.400 0.000 1.073 62 L CA 2.073 56.636 54.840 -0.462 0.000 0.748 62 L CB -1.228 40.459 42.059 -0.619 0.000 0.891 62 L HN 0.354 nan 8.230 nan 0.000 0.431 63 Y N 0.376 120.338 120.300 -0.563 0.000 2.207 63 Y HA -0.190 4.361 4.550 0.002 0.000 0.287 63 Y C 2.679 178.213 175.900 -0.611 0.000 1.156 63 Y CA 1.148 58.799 58.100 -0.747 0.000 1.182 63 Y CB -1.275 36.371 38.460 -1.357 0.000 0.979 63 Y HN 0.388 nan 8.280 nan 0.000 0.521 64 N N 0.145 118.688 118.700 -0.262 0.000 2.188 64 N HA -0.127 4.614 4.740 0.002 0.000 0.184 64 N C 1.974 177.458 175.510 -0.043 0.000 1.018 64 N CA 1.120 54.136 53.050 -0.057 0.000 0.858 64 N CB -0.366 38.123 38.487 0.004 0.000 0.989 64 N HN 0.350 nan 8.380 nan 0.000 0.426 65 I N 0.229 120.730 120.570 -0.114 0.000 2.252 65 I HA -0.180 3.991 4.170 0.002 0.000 0.245 65 I C 2.050 178.083 176.117 -0.140 0.000 1.102 65 I CA 0.580 61.834 61.300 -0.077 0.000 1.385 65 I CB -0.092 37.846 38.000 -0.103 0.000 1.064 65 I HN -0.112 nan 8.210 nan 0.000 0.414 66 V N 1.147 120.869 119.914 -0.321 0.000 2.343 66 V HA -0.319 3.802 4.120 0.002 0.000 0.247 66 V C 2.528 178.581 176.094 -0.068 0.000 1.051 66 V CA 1.963 64.064 62.300 -0.333 0.000 1.036 66 V CB -0.676 30.850 31.823 -0.494 0.000 0.654 66 V HN 0.430 nan 8.190 nan 0.000 0.451 67 K N -0.586 119.829 120.400 0.025 0.000 2.026 67 K HA -0.180 4.141 4.320 0.002 0.000 0.208 67 K C 2.012 178.661 176.600 0.081 0.000 1.048 67 K CA 1.629 57.986 56.287 0.116 0.000 0.929 67 K CB -0.064 32.563 32.500 0.211 0.000 0.713 67 K HN 0.269 nan 8.250 nan 0.000 0.439 68 M N 0.135 119.776 119.600 0.068 0.000 2.501 68 M HA 0.071 4.553 4.480 0.002 0.000 0.261 68 M C 0.438 176.786 176.300 0.080 0.000 1.129 68 M CA 0.925 56.268 55.300 0.072 0.000 1.126 68 M CB 0.180 32.823 32.600 0.072 0.000 1.359 68 M HN 0.040 nan 8.290 nan 0.000 0.471 69 R N -0.254 120.304 120.500 0.096 0.000 2.772 69 R HA 0.285 4.626 4.340 0.002 0.000 0.358 69 R C 0.846 177.246 176.300 0.167 0.000 1.143 69 R CA -0.078 56.105 56.100 0.139 0.000 1.153 69 R CB -0.039 30.379 30.300 0.196 0.000 1.329 69 R HN 0.085 nan 8.270 nan 0.000 0.615 70 T N 0.499 115.122 114.554 0.115 0.000 2.597 70 T HA -0.209 4.142 4.350 0.002 0.000 0.267 70 T C 1.222 175.998 174.700 0.126 0.000 1.053 70 T CA 1.696 63.846 62.100 0.083 0.000 1.165 70 T CB -0.067 68.857 68.868 0.094 0.000 0.863 70 T HN 0.281 nan 8.240 nan 0.000 0.427 71 D N 0.965 121.476 120.400 0.185 0.000 2.104 71 D HA -0.079 4.562 4.640 0.002 0.000 0.194 71 D C 2.282 178.679 176.300 0.161 0.000 0.994 71 D CA 1.085 55.203 54.000 0.197 0.000 0.830 71 D CB -0.356 40.547 40.800 0.172 0.000 0.959 71 D HN 0.551 nan 8.370 nan 0.000 0.452 72 E N -0.575 119.727 120.200 0.169 0.000 2.077 72 E HA -0.200 4.151 4.350 0.002 0.000 0.193 72 E C 2.010 178.809 176.600 0.332 0.000 0.989 72 E CA 0.663 57.174 56.400 0.184 0.000 0.800 72 E CB -0.181 29.587 29.700 0.113 0.000 0.746 72 E HN 0.349 nan 8.360 nan 0.000 0.452 73 Y N 1.081 121.543 120.300 0.270 0.000 2.145 73 Y HA -0.244 4.308 4.550 0.002 0.000 0.286 73 Y C 2.161 178.070 175.900 0.016 0.000 1.145 73 Y CA 1.220 59.396 58.100 0.126 0.000 1.148 73 Y CB -0.281 38.147 38.460 -0.053 0.000 0.981 73 Y HN -0.183 nan 8.280 nan 0.000 0.507 74 V N 0.341 120.250 119.914 -0.009 0.000 2.343 74 V HA -0.369 3.752 4.120 0.002 0.000 0.247 74 V C 2.760 178.845 176.094 -0.016 0.000 1.051 74 V CA 2.488 64.766 62.300 -0.037 0.000 1.036 74 V CB -1.719 30.063 31.823 -0.068 0.000 0.654 74 V HN 0.645 nan 8.190 nan 0.000 0.451 75 Q N -0.327 119.478 119.800 0.009 0.000 2.050 75 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 75 Q C 2.296 178.255 176.000 -0.070 0.000 0.980 75 Q CA 2.494 58.293 55.803 -0.007 0.000 0.840 75 Q CB -1.104 27.656 28.738 0.036 0.000 0.898 75 Q HN 0.738 nan 8.270 nan 0.000 0.424 76 A N 0.704 123.490 122.820 -0.057 0.000 1.898 76 A HA 0.286 4.607 4.320 0.002 0.000 0.216 76 A C 2.729 180.184 177.584 -0.217 0.000 1.181 76 A CA 2.171 54.164 52.037 -0.073 0.000 0.620 76 A CB -0.813 18.243 19.000 0.093 0.000 0.819 76 A HN 1.134 nan 8.150 nan 0.000 0.442 77 A N -0.436 122.163 122.820 -0.368 0.000 1.930 77 A HA -0.123 4.198 4.320 0.002 0.000 0.217 77 A C 2.213 179.601 177.584 -0.327 0.000 1.175 77 A CA 1.598 53.454 52.037 -0.302 0.000 0.627 77 A CB -0.469 18.308 19.000 -0.373 0.000 0.815 77 A HN 0.525 nan 8.150 nan 0.000 0.443 78 R N 0.052 120.197 120.500 -0.591 0.000 2.127 78 R HA -0.143 4.199 4.340 0.002 0.000 0.238 78 R C 1.724 177.745 176.300 -0.464 0.000 1.134 78 R CA 1.588 57.045 56.100 -1.071 0.000 0.975 78 R CB -0.223 29.641 30.300 -0.728 0.000 0.865 78 R HN 0.668 nan 8.270 nan 0.000 0.447 79 E N 0.068 120.118 120.200 -0.250 0.000 2.338 79 E HA -0.140 4.211 4.350 0.002 0.000 0.197 79 E C 1.429 177.971 176.600 -0.096 0.000 1.007 79 E CA 0.690 57.009 56.400 -0.135 0.000 0.849 79 E CB 0.116 29.759 29.700 -0.096 0.000 0.774 79 E HN 0.440 nan 8.360 nan 0.000 0.506 80 L N -0.317 120.852 121.223 -0.091 0.000 2.592 80 L HA 0.099 4.441 4.340 0.002 0.000 0.227 80 L C 0.373 177.238 176.870 -0.008 0.000 1.127 80 L CA -0.045 54.709 54.840 -0.144 0.000 0.884 80 L CB 0.180 42.017 42.059 -0.370 0.000 1.065 80 L HN 0.014 nan 8.230 nan 0.000 0.457 81 F N 1.629 121.520 119.950 -0.098 0.000 2.611 81 F HA 0.275 4.804 4.527 0.002 0.000 0.321 81 F C 0.288 176.138 175.800 0.082 0.000 1.208 81 F CA -0.832 57.230 58.000 0.104 0.000 1.249 81 F CB 0.140 39.142 39.000 0.003 0.000 1.514 81 F HN -0.233 nan 8.300 nan 0.000 0.561 82 V N -2.055 117.976 119.914 0.194 0.000 3.074 82 V HA 0.576 4.697 4.120 0.002 0.000 0.314 82 V C -2.245 173.957 176.094 0.180 0.000 1.117 82 V CA -2.279 60.109 62.300 0.147 0.000 1.014 82 V CB 1.714 33.581 31.823 0.074 0.000 1.057 82 V HN -0.079 nan 8.190 nan 0.000 0.438 83 P HA -0.068 nan 4.420 nan 0.000 0.216 83 P C 1.166 178.551 177.300 0.142 0.000 1.150 83 P CA 1.396 64.588 63.100 0.153 0.000 0.837 83 P CB 0.191 31.957 31.700 0.110 0.000 0.786 84 E N -1.256 119.003 120.200 0.099 0.000 2.401 84 E HA -0.110 4.241 4.350 0.002 0.000 0.199 84 E C 1.520 178.160 176.600 0.067 0.000 1.023 84 E CA 1.538 57.979 56.400 0.067 0.000 0.859 84 E CB -0.946 28.776 29.700 0.037 0.000 0.780 84 E HN 0.413 nan 8.360 nan 0.000 0.523 85 T N -2.752 111.864 114.554 0.104 0.000 3.069 85 T HA 0.096 4.448 4.350 0.002 0.000 0.252 85 T C 0.856 175.684 174.700 0.213 0.000 1.053 85 T CA -0.368 61.792 62.100 0.101 0.000 0.964 85 T CB -0.013 68.868 68.868 0.023 0.000 1.005 85 T HN -0.146 nan 8.240 nan 0.000 0.532 86 N N 2.531 121.421 118.700 0.316 0.000 3.331 86 N HA 0.285 5.026 4.740 0.002 0.000 0.303 86 N C -0.613 175.106 175.510 0.347 0.000 1.326 86 N CA -0.533 52.825 53.050 0.514 0.000 1.207 86 N CB -0.745 38.050 38.487 0.513 0.000 1.477 86 N HN 0.711 nan 8.380 nan 0.000 0.541 87 C N -1.865 117.466 119.300 0.053 0.000 3.239 87 C HA 0.773 5.235 4.460 0.002 0.000 0.317 87 C C 1.788 176.302 174.990 -0.793 0.000 1.310 87 C CA -0.627 58.255 59.018 -0.228 0.000 1.371 87 C CB 0.900 28.607 27.740 -0.056 0.000 1.714 87 C HN 0.272 nan 8.230 nan 0.000 0.473 88 A N 0.677 122.986 122.820 -0.851 0.000 1.892 88 A HA -0.117 4.204 4.320 0.002 0.000 0.218 88 A C 1.802 179.272 177.584 -0.190 0.000 1.188 88 A CA 2.607 54.234 52.037 -0.683 0.000 0.631 88 A CB -0.807 18.144 19.000 -0.080 0.000 0.822 88 A HN 1.017 nan 8.150 nan 0.000 0.447 89 E N -0.257 119.896 120.200 -0.079 0.000 2.070 89 E HA -0.144 4.207 4.350 0.002 0.000 0.197 89 E C 1.973 178.531 176.600 -0.068 0.000 1.004 89 E CA 1.428 57.823 56.400 -0.008 0.000 0.805 89 E CB -0.702 28.978 29.700 -0.033 0.000 0.744 89 E HN 0.363 nan 8.360 nan 0.000 0.451 90 V N 0.190 120.018 119.914 -0.143 0.000 2.307 90 V HA -0.248 3.873 4.120 0.002 0.000 0.245 90 V C 2.022 178.022 176.094 -0.157 0.000 1.045 90 V CA 1.806 63.967 62.300 -0.232 0.000 1.024 90 V CB -0.607 31.101 31.823 -0.192 0.000 0.651 90 V HN 0.288 nan 8.190 nan 0.000 0.449 91 Y N 0.321 120.514 120.300 -0.179 0.000 2.114 91 Y HA -0.336 4.215 4.550 0.002 0.000 0.282 91 Y C 2.356 178.211 175.900 -0.075 0.000 1.165 91 Y CA 2.020 60.097 58.100 -0.038 0.000 1.148 91 Y CB -0.531 37.707 38.460 -0.369 0.000 0.972 91 Y HN 0.322 nan 8.280 nan 0.000 0.504 92 Y N -0.114 120.263 120.300 0.128 0.000 2.352 92 Y HA -0.225 4.327 4.550 0.002 0.000 0.292 92 Y C 2.792 178.678 175.900 -0.023 0.000 1.136 92 Y CA 1.374 59.514 58.100 0.066 0.000 1.227 92 Y CB -0.334 38.195 38.460 0.114 0.000 0.991 92 Y HN 0.265 nan 8.280 nan 0.000 0.545 93 Q N -0.140 119.667 119.800 0.012 0.000 2.123 93 Q HA -0.150 4.192 4.340 0.002 0.000 0.199 93 Q C 1.760 177.713 176.000 -0.079 0.000 0.966 93 Q CA 1.325 57.079 55.803 -0.082 0.000 0.845 93 Q CB -0.269 28.334 28.738 -0.226 0.000 0.907 93 Q HN 0.536 nan 8.270 nan 0.000 0.439 94 F N 0.063 119.932 119.950 -0.136 0.000 2.234 94 F HA -0.118 4.411 4.527 0.002 0.000 0.299 94 F C 2.654 178.394 175.800 -0.101 0.000 1.087 94 F CA 0.745 58.636 58.000 -0.182 0.000 1.340 94 F CB 0.055 38.822 39.000 -0.389 0.000 1.031 94 F HN 0.087 nan 8.300 nan 0.000 0.500 95 R N 0.813 121.337 120.500 0.039 0.000 2.075 95 R HA -0.196 4.146 4.340 0.002 0.000 0.232 95 R C 2.152 178.594 176.300 0.236 0.000 1.126 95 R CA 1.750 57.894 56.100 0.074 0.000 0.963 95 R CB -0.294 30.036 30.300 0.051 0.000 0.858 95 R HN 0.317 nan 8.270 nan 0.000 0.435 96 E N 0.318 120.630 120.200 0.186 0.000 2.072 96 E HA -0.240 4.112 4.350 0.002 0.000 0.191 96 E C 1.782 178.478 176.600 0.160 0.000 0.985 96 E CA 1.261 57.763 56.400 0.169 0.000 0.801 96 E CB 0.024 29.793 29.700 0.115 0.000 0.750 96 E HN 0.410 nan 8.360 nan 0.000 0.452 97 E N -0.276 120.019 120.200 0.158 0.000 2.058 97 E HA -0.232 4.119 4.350 0.002 0.000 0.194 97 E C 1.874 178.574 176.600 0.167 0.000 0.997 97 E CA 1.332 57.822 56.400 0.149 0.000 0.801 97 E CB -0.279 29.539 29.700 0.196 0.000 0.746 97 E HN 0.361 nan 8.360 nan 0.000 0.450 98 F N 1.693 121.686 119.950 0.071 0.000 2.102 98 F HA -0.193 4.335 4.527 0.002 0.000 0.298 98 F C 1.931 177.789 175.800 0.096 0.000 1.105 98 F CA 1.612 59.647 58.000 0.059 0.000 1.239 98 F CB -0.157 38.846 39.000 0.005 0.000 0.991 98 F HN 0.027 nan 8.300 nan 0.000 0.474 99 N N 0.615 119.450 118.700 0.224 0.000 2.309 99 N HA -0.114 4.627 4.740 0.002 0.000 0.182 99 N C 1.502 177.027 175.510 0.025 0.000 1.018 99 N CA 1.119 54.250 53.050 0.135 0.000 0.876 99 N CB -0.237 38.410 38.487 0.265 0.000 0.972 99 N HN 0.451 nan 8.380 nan 0.000 0.434 100 K N 0.044 120.462 120.400 0.031 0.000 2.314 100 K HA 0.110 4.431 4.320 0.002 0.000 0.198 100 K C 0.759 177.345 176.600 -0.023 0.000 1.045 100 K CA -0.076 56.219 56.287 0.013 0.000 0.988 100 K CB 0.287 32.807 32.500 0.033 0.000 0.783 100 K HN -0.079 nan 8.250 nan 0.000 0.484 101 S N 0.892 116.557 115.700 -0.058 0.000 2.576 101 S HA 0.045 4.517 4.470 0.002 0.000 0.276 101 S C 0.456 174.997 174.600 -0.098 0.000 1.339 101 S CA -0.164 57.997 58.200 -0.065 0.000 1.039 101 S CB 0.843 64.007 63.200 -0.060 0.000 0.902 101 S HN 0.180 nan 8.310 nan 0.000 0.516 102 Q N 1.516 121.284 119.800 -0.054 0.000 2.139 102 Q HA 0.196 4.537 4.340 0.002 0.000 0.219 102 Q C -1.142 174.842 176.000 -0.026 0.000 0.805 102 Q CA -0.165 55.608 55.803 -0.049 0.000 1.024 102 Q CB 0.654 29.376 28.738 -0.027 0.000 1.163 102 Q HN 0.702 nan 8.270 nan 0.000 0.485 103 D N 0.531 120.923 120.400 -0.012 0.000 2.280 103 D HA 0.135 4.777 4.640 0.002 0.000 0.243 103 D C -1.830 174.496 176.300 0.043 0.000 1.129 103 D CA -2.131 51.889 54.000 0.032 0.000 0.848 103 D CB 1.570 42.409 40.800 0.066 0.000 1.107 103 D HN -0.180 nan 8.370 nan 0.000 0.471 104 P HA -0.125 nan 4.420 nan 0.000 0.216 104 P C 1.029 178.386 177.300 0.095 0.000 1.153 104 P CA 0.744 63.874 63.100 0.050 0.000 0.858 104 P CB 0.045 31.775 31.700 0.050 0.000 0.789 105 F N 0.439 120.410 119.950 0.035 0.000 2.102 105 F HA -0.160 4.369 4.527 0.002 0.000 0.298 105 F C 2.474 178.333 175.800 0.098 0.000 1.105 105 F CA 1.401 59.447 58.000 0.076 0.000 1.239 105 F CB -0.308 38.728 39.000 0.060 0.000 0.991 105 F HN -0.333 nan 8.300 nan 0.000 0.474 106 R N 0.763 121.382 120.500 0.198 0.000 2.096 106 R HA -0.086 4.255 4.340 0.002 0.000 0.235 106 R C 2.310 178.649 176.300 0.065 0.000 1.127 106 R CA 1.599 57.761 56.100 0.104 0.000 0.968 106 R CB -0.544 29.833 30.300 0.128 0.000 0.861 106 R HN 0.238 nan 8.270 nan 0.000 0.440 107 R N -0.536 120.009 120.500 0.074 0.000 2.092 107 R HA -0.002 4.339 4.340 0.002 0.000 0.231 107 R C 2.211 178.696 176.300 0.309 0.000 1.119 107 R CA 1.335 57.535 56.100 0.167 0.000 0.970 107 R CB -0.395 29.875 30.300 -0.051 0.000 0.864 107 R HN 0.294 nan 8.270 nan 0.000 0.440 108 A N 0.562 123.449 122.820 0.112 0.000 1.902 108 A HA -0.119 4.202 4.320 0.002 0.000 0.217 108 A C 2.320 180.062 177.584 0.262 0.000 1.181 108 A CA 1.380 53.476 52.037 0.097 0.000 0.623 108 A CB -0.532 18.422 19.000 -0.078 0.000 0.818 108 A HN 0.116 nan 8.150 nan 0.000 0.443 109 V N 0.089 120.043 119.914 0.068 0.000 2.295 109 V HA -0.246 3.876 4.120 0.002 0.000 0.246 109 V C 2.540 178.653 176.094 0.032 0.000 1.049 109 V CA 1.977 64.223 62.300 -0.090 0.000 1.024 109 V CB -0.720 30.891 31.823 -0.354 0.000 0.648 109 V HN 0.570 nan 8.190 nan 0.000 0.447 110 L N -1.401 119.853 121.223 0.052 0.000 2.201 110 L HA -0.150 4.191 4.340 0.002 0.000 0.212 110 L C 2.316 179.183 176.870 -0.004 0.000 1.105 110 L CA 1.398 56.239 54.840 0.002 0.000 0.775 110 L CB -0.561 41.557 42.059 0.099 0.000 0.913 110 L HN 0.334 nan 8.230 nan 0.000 0.440 111 F N 0.572 120.490 119.950 -0.055 0.000 2.095 111 F HA -0.298 4.230 4.527 0.002 0.000 0.298 111 F C 2.254 178.027 175.800 -0.046 0.000 1.104 111 F CA 1.589 59.469 58.000 -0.201 0.000 1.232 111 F CB -0.030 38.968 39.000 -0.003 0.000 0.987 111 F HN -0.036 nan 8.300 nan 0.000 0.475 112 L N -0.339 121.106 121.223 0.370 0.000 2.056 112 L HA -0.201 4.141 4.340 0.002 0.000 0.207 112 L C 2.171 179.274 176.870 0.388 0.000 1.078 112 L CA 1.912 57.000 54.840 0.414 0.000 0.749 112 L CB -1.464 40.904 42.059 0.513 0.000 0.901 112 L HN 0.383 nan 8.230 nan 0.000 0.433 113 Y N -0.214 120.199 120.300 0.187 0.000 2.097 113 Y HA -0.259 4.292 4.550 0.002 0.000 0.282 113 Y C 2.222 178.126 175.900 0.005 0.000 1.152 113 Y CA 2.173 60.273 58.100 -0.000 0.000 1.136 113 Y CB -0.443 37.813 38.460 -0.340 0.000 0.975 113 Y HN 0.181 nan 8.280 nan 0.000 0.498 114 L N 0.698 121.812 121.223 -0.182 0.000 2.083 114 L HA -0.264 4.078 4.340 0.002 0.000 0.209 114 L C 2.573 179.367 176.870 -0.126 0.000 1.083 114 L CA 1.700 56.392 54.840 -0.248 0.000 0.752 114 L CB -0.802 40.811 42.059 -0.743 0.000 0.899 114 L HN 0.444 nan 8.230 nan 0.000 0.433 115 N N 0.748 119.325 118.700 -0.205 0.000 2.223 115 N HA -0.172 4.570 4.740 0.002 0.000 0.185 115 N C 1.820 177.319 175.510 -0.017 0.000 1.016 115 N CA 1.161 54.153 53.050 -0.096 0.000 0.863 115 N CB 0.194 38.646 38.487 -0.059 0.000 0.983 115 N HN 0.366 nan 8.380 nan 0.000 0.429 116 R N -1.580 118.924 120.500 0.006 0.000 2.334 116 R HA 0.079 4.421 4.340 0.002 0.000 0.212 116 R C 0.644 176.721 176.300 -0.371 0.000 0.897 116 R CA 0.067 56.095 56.100 -0.119 0.000 1.056 116 R CB 0.332 30.711 30.300 0.132 0.000 1.046 116 R HN 0.255 nan 8.270 nan 0.000 0.513 117 Y N -0.438 119.653 120.300 -0.349 0.000 2.442 117 Y HA 0.306 4.857 4.550 0.002 0.000 0.250 117 Y C 1.432 177.235 175.900 -0.163 0.000 1.113 117 Y CA -0.274 57.659 58.100 -0.279 0.000 1.273 117 Y CB 0.679 38.819 38.460 -0.534 0.000 1.138 117 Y HN -0.025 nan 8.280 nan 0.000 0.522 118 G N -1.330 107.527 108.800 0.095 0.000 2.580 118 G HA2 0.073 4.035 3.960 0.002 0.000 0.278 118 G HA3 0.073 4.035 3.960 0.002 0.000 0.278 118 G C -1.296 173.651 174.900 0.079 0.000 1.212 118 G CA -0.489 44.654 45.100 0.072 0.000 0.939 118 G HN 0.164 nan 8.290 nan 0.000 0.513 119 Y N 0.739 120.998 120.300 -0.069 0.000 2.802 119 Y HA -0.048 4.503 4.550 0.002 0.000 0.351 119 Y C 1.486 177.386 175.900 0.001 0.000 1.237 119 Y CA 1.007 59.065 58.100 -0.071 0.000 1.599 119 Y CB -0.679 37.724 38.460 -0.094 0.000 1.214 119 Y HN 0.803 nan 8.280 nan 0.000 0.520 120 N N 3.887 122.387 118.700 -0.335 0.000 2.708 120 N HA -0.264 4.477 4.740 0.002 0.000 0.249 120 N C 0.864 176.329 175.510 -0.074 0.000 1.097 120 N CA 0.412 53.324 53.050 -0.229 0.000 0.710 120 N CB -1.054 37.169 38.487 -0.441 0.000 1.032 120 N HN 1.161 nan 8.380 nan 0.000 0.551 121 G N -0.423 108.359 108.800 -0.029 0.000 2.168 121 G HA2 -0.340 3.621 3.960 0.002 0.000 0.257 121 G HA3 -0.340 3.621 3.960 0.002 0.000 0.257 121 G C 0.247 175.122 174.900 -0.043 0.000 0.997 121 G CA 0.530 45.619 45.100 -0.019 0.000 0.708 121 G HN 0.431 nan 8.290 nan 0.000 0.520 122 L N -0.775 120.429 121.223 -0.031 0.000 2.483 122 L HA 0.386 4.727 4.340 0.002 0.000 0.275 122 L C 0.974 177.774 176.870 -0.115 0.000 1.220 122 L CA -0.048 54.734 54.840 -0.097 0.000 0.833 122 L CB 1.133 43.165 42.059 -0.046 0.000 1.102 122 L HN 0.342 nan 8.230 nan 0.000 0.490 123 C N 4.916 124.084 119.300 -0.221 0.000 2.407 123 C HA 0.575 5.037 4.460 0.002 0.000 0.328 123 C C -0.242 174.615 174.990 -0.221 0.000 1.137 123 C CA -0.501 58.445 59.018 -0.121 0.000 1.390 123 C CB 0.323 27.981 27.740 -0.137 0.000 1.989 123 C HN 0.921 nan 8.230 nan 0.000 0.432 124 R N 4.302 124.508 120.500 -0.490 0.000 2.651 124 R HA 0.672 5.013 4.340 0.002 0.000 0.278 124 R C -2.006 173.998 176.300 -0.493 0.000 1.010 124 R CA -0.342 55.553 56.100 -0.341 0.000 0.896 124 R CB 1.554 31.681 30.300 -0.287 0.000 1.211 124 R HN 0.717 nan 8.270 nan 0.000 0.456 125 Y N 1.291 121.595 120.300 0.007 0.000 2.576 125 Y HA 0.341 4.892 4.550 0.002 0.000 0.346 125 Y C 0.189 176.122 175.900 0.055 0.000 1.018 125 Y CA -0.974 57.173 58.100 0.078 0.000 1.050 125 Y CB 1.643 40.209 38.460 0.178 0.000 1.280 125 Y HN 0.749 nan 8.280 nan 0.000 0.474 126 N N -0.103 118.736 118.700 0.232 0.000 2.476 126 N HA 0.241 4.982 4.740 0.002 0.000 0.287 126 N C 0.225 175.825 175.510 0.148 0.000 1.262 126 N CA -0.628 52.509 53.050 0.145 0.000 0.980 126 N CB 0.404 38.953 38.487 0.104 0.000 1.163 126 N HN 0.696 nan 8.380 nan 0.000 0.592 127 L N -1.173 120.111 121.223 0.102 0.000 2.362 127 L HA 0.035 4.376 4.340 0.002 0.000 0.219 127 L C 1.836 178.753 176.870 0.078 0.000 1.134 127 L CA 0.893 55.782 54.840 0.083 0.000 0.807 127 L CB -0.306 41.790 42.059 0.062 0.000 0.927 127 L HN 0.445 nan 8.230 nan 0.000 0.447 128 R N -0.058 120.497 120.500 0.091 0.000 2.310 128 R HA 0.119 4.460 4.340 0.002 0.000 0.202 128 R C 1.271 177.632 176.300 0.103 0.000 0.933 128 R CA 0.558 56.709 56.100 0.084 0.000 1.054 128 R CB 0.214 30.564 30.300 0.082 0.000 0.985 128 R HN 0.391 nan 8.270 nan 0.000 0.489 129 G N 1.532 110.411 108.800 0.132 0.000 2.143 129 G HA2 -0.292 3.669 3.960 0.002 0.000 0.249 129 G HA3 -0.292 3.669 3.960 0.002 0.000 0.249 129 G C -0.327 174.769 174.900 0.326 0.000 0.981 129 G CA -0.097 45.091 45.100 0.146 0.000 0.665 129 G HN 0.397 nan 8.290 nan 0.000 0.528 130 E N -0.525 119.882 120.200 0.344 0.000 2.227 130 E HA 0.515 4.866 4.350 0.002 0.000 0.282 130 E C -0.201 176.690 176.600 0.485 0.000 1.015 130 E CA -1.031 55.612 56.400 0.406 0.000 0.823 130 E CB 1.121 30.976 29.700 0.257 0.000 1.081 130 E HN 0.219 nan 8.360 nan 0.000 0.396 131 F N 4.278 124.448 119.950 0.367 0.000 2.504 131 F HA 0.063 4.591 4.527 0.002 0.000 0.369 131 F C 0.548 176.383 175.800 0.057 0.000 1.082 131 F CA -0.211 57.803 58.000 0.023 0.000 1.216 131 F CB 0.394 39.374 39.000 -0.033 0.000 1.108 131 F HN 0.399 nan 8.300 nan 0.000 0.554 132 N N 4.563 122.997 118.700 -0.442 0.000 2.517 132 N HA 0.109 4.850 4.740 0.002 0.000 0.285 132 N C -1.524 173.814 175.510 -0.287 0.000 1.528 132 N CA -0.291 52.638 53.050 -0.202 0.000 0.892 132 N CB -0.182 38.271 38.487 -0.058 0.000 1.356 132 N HN 0.196 nan 8.380 nan 0.000 0.495 133 V N 2.331 121.879 119.914 -0.610 0.000 2.498 133 V HA 0.388 4.510 4.120 0.002 0.000 0.279 133 V C -1.629 174.572 176.094 0.180 0.000 1.048 133 V CA -1.157 60.970 62.300 -0.289 0.000 0.967 133 V CB 1.226 32.782 31.823 -0.446 0.000 0.988 133 V HN 0.287 nan 8.190 nan 0.000 0.473 134 P HA 0.141 nan 4.420 nan 0.000 0.277 134 P C -0.447 176.872 177.300 0.032 0.000 1.276 134 P CA -0.551 62.744 63.100 0.325 0.000 0.788 134 P CB 0.634 32.440 31.700 0.177 0.000 1.114 135 F N 0.265 119.967 119.950 -0.415 0.000 2.518 135 F HA 0.338 4.866 4.527 0.002 0.000 0.359 135 F C 1.446 177.037 175.800 -0.348 0.000 1.118 135 F CA 0.385 57.831 58.000 -0.923 0.000 1.287 135 F CB 0.199 38.816 39.000 -0.640 0.000 1.132 135 F HN 0.394 nan 8.300 nan 0.000 0.587 136 G N 3.772 112.040 108.800 -0.888 0.000 2.986 136 G HA2 0.037 3.998 3.960 0.002 0.000 0.213 136 G HA3 0.037 3.998 3.960 0.002 0.000 0.213 136 G C 0.401 174.629 174.900 -1.120 0.000 1.156 136 G CA -0.329 44.355 45.100 -0.694 0.000 0.763 136 G HN 0.759 nan 8.290 nan 0.000 0.547 137 R N -0.850 118.675 120.500 -1.624 0.000 3.251 137 R HA -0.194 4.148 4.340 0.002 0.000 0.249 137 R C -0.855 175.035 176.300 -0.683 0.000 0.949 137 R CA 0.203 55.687 56.100 -1.027 0.000 0.645 137 R CB -2.337 27.651 30.300 -0.521 0.000 1.065 137 R HN 0.489 nan 8.270 nan 0.000 0.452 138 Y N 0.348 120.367 120.300 -0.470 0.000 2.301 138 Y HA 0.057 4.608 4.550 0.002 0.000 0.328 138 Y C 1.889 177.683 175.900 -0.177 0.000 1.242 138 Y CA -0.282 57.640 58.100 -0.298 0.000 1.323 138 Y CB 0.782 39.036 38.460 -0.343 0.000 1.266 138 Y HN -0.005 nan 8.280 nan 0.000 0.527 139 K N 1.366 121.787 120.400 0.034 0.000 2.026 139 K HA -0.116 4.205 4.320 0.002 0.000 0.208 139 K C 0.036 176.666 176.600 0.051 0.000 1.048 139 K CA 1.620 57.928 56.287 0.035 0.000 0.929 139 K CB 0.128 32.646 32.500 0.030 0.000 0.713 139 K HN 0.613 nan 8.250 nan 0.000 0.439 140 K N 1.040 121.463 120.400 0.038 0.000 2.767 140 K HA 0.233 4.554 4.320 0.002 0.000 0.286 140 K C -2.827 173.760 176.600 -0.023 0.000 1.177 140 K CA -1.326 54.977 56.287 0.028 0.000 1.078 140 K CB 1.495 34.043 32.500 0.079 0.000 1.358 140 K HN -0.107 nan 8.250 nan 0.000 0.531 141 P HA -0.106 nan 4.420 nan 0.000 0.264 141 P C -1.185 176.208 177.300 0.155 0.000 1.183 141 P CA -0.010 62.928 63.100 -0.269 0.000 0.763 141 P CB 0.134 31.314 31.700 -0.867 0.000 0.807 142 Y N 4.238 124.577 120.300 0.065 0.000 2.402 142 Y HA 0.256 4.807 4.550 0.002 0.000 0.333 142 Y C -0.566 175.483 175.900 0.248 0.000 1.076 142 Y CA -0.838 57.346 58.100 0.140 0.000 1.299 142 Y CB -0.063 38.412 38.460 0.026 0.000 1.197 142 Y HN 0.216 nan 8.280 nan 0.000 0.517 143 F N 10.336 129.964 119.950 -0.537 0.000 2.413 143 F HA 0.416 4.945 4.527 0.002 0.000 0.359 143 F C -2.016 173.071 175.800 -1.189 0.000 1.122 143 F CA -3.595 53.853 58.000 -0.921 0.000 1.160 143 F CB 0.836 39.424 39.000 -0.686 0.000 1.146 143 F HN 0.432 nan 8.300 nan 0.000 0.514 144 P HA 0.006 nan 4.420 nan 0.000 0.225 144 P C 0.517 177.297 177.300 -0.867 0.000 1.768 144 P CA 0.314 62.827 63.100 -0.977 0.000 0.943 144 P CB 0.067 31.555 31.700 -0.353 0.000 1.936 145 E N 1.782 121.439 120.200 -0.905 0.000 2.058 145 E HA -0.208 4.143 4.350 0.002 0.000 0.194 145 E C 1.916 178.439 176.600 -0.129 0.000 0.997 145 E CA 1.496 57.596 56.400 -0.500 0.000 0.801 145 E CB -0.278 29.375 29.700 -0.079 0.000 0.746 145 E HN 0.306 nan 8.360 nan 0.000 0.450 146 A N 0.698 123.518 122.820 -0.000 0.000 1.902 146 A HA -0.213 4.109 4.320 0.002 0.000 0.217 146 A C 1.922 179.579 177.584 0.123 0.000 1.181 146 A CA 1.793 53.903 52.037 0.121 0.000 0.623 146 A CB -0.506 18.563 19.000 0.115 0.000 0.818 146 A HN 0.235 nan 8.150 nan 0.000 0.443 147 E N 0.013 120.257 120.200 0.074 0.000 2.150 147 E HA -0.080 4.271 4.350 0.002 0.000 0.193 147 E C 1.859 178.523 176.600 0.106 0.000 0.985 147 E CA 0.782 57.279 56.400 0.161 0.000 0.814 147 E CB -0.336 29.486 29.700 0.203 0.000 0.752 147 E HN 0.635 nan 8.360 nan 0.000 0.466 148 L N -0.732 120.375 121.223 -0.193 0.000 2.056 148 L HA -0.177 4.164 4.340 0.002 0.000 0.207 148 L C 1.992 178.707 176.870 -0.259 0.000 1.078 148 L CA 1.251 55.803 54.840 -0.479 0.000 0.749 148 L CB -0.324 41.286 42.059 -0.749 0.000 0.901 148 L HN 0.231 nan 8.230 nan 0.000 0.433 149 Y N -1.471 118.809 120.300 -0.032 0.000 2.242 149 Y HA -0.296 4.255 4.550 0.002 0.000 0.291 149 Y C 2.787 178.737 175.900 0.083 0.000 1.137 149 Y CA 1.642 59.757 58.100 0.026 0.000 1.181 149 Y CB -0.287 38.188 38.460 0.025 0.000 0.989 149 Y HN 0.250 nan 8.280 nan 0.000 0.527 150 H N -0.782 118.384 119.070 0.161 0.000 2.326 150 H HA -0.237 4.321 4.556 0.002 0.000 0.301 150 H C 2.173 177.536 175.328 0.058 0.000 1.081 150 H CA 1.673 57.772 56.048 0.085 0.000 1.334 150 H CB -0.454 29.342 29.762 0.057 0.000 1.385 150 H HN 0.401 nan 8.280 nan 0.000 0.504 151 F N 1.389 121.253 119.950 -0.144 0.000 2.069 151 F HA -0.241 4.288 4.527 0.002 0.000 0.298 151 F C 2.747 178.484 175.800 -0.105 0.000 1.113 151 F CA 1.834 59.735 58.000 -0.165 0.000 1.214 151 F CB -0.522 38.503 39.000 0.041 0.000 0.978 151 F HN 0.244 nan 8.300 nan 0.000 0.474 152 A N -0.321 122.625 122.820 0.210 0.000 1.940 152 A HA -0.278 4.044 4.320 0.002 0.000 0.219 152 A C 2.173 179.791 177.584 0.056 0.000 1.176 152 A CA 1.945 54.070 52.037 0.146 0.000 0.631 152 A CB -1.045 18.013 19.000 0.097 0.000 0.814 152 A HN 0.619 nan 8.150 nan 0.000 0.446 153 E N -0.123 120.088 120.200 0.018 0.000 2.031 153 E HA -0.210 4.141 4.350 0.002 0.000 0.193 153 E C 1.947 178.490 176.600 -0.095 0.000 0.994 153 E CA 1.344 57.737 56.400 -0.011 0.000 0.800 153 E CB -0.138 29.575 29.700 0.021 0.000 0.752 153 E HN 0.516 nan 8.360 nan 0.000 0.447 154 K N -0.041 120.196 120.400 -0.271 0.000 2.147 154 K HA -0.106 4.215 4.320 0.002 0.000 0.205 154 K C 2.049 178.598 176.600 -0.085 0.000 1.049 154 K CA 0.894 56.978 56.287 -0.339 0.000 0.936 154 K CB -0.128 31.822 32.500 -0.917 0.000 0.722 154 K HN 0.167 nan 8.250 nan 0.000 0.446 155 A N 1.361 124.165 122.820 -0.026 0.000 2.178 155 A HA -0.149 4.173 4.320 0.002 0.000 0.218 155 A C 1.827 179.395 177.584 -0.027 0.000 1.157 155 A CA 1.034 53.106 52.037 0.058 0.000 0.689 155 A CB -0.193 18.930 19.000 0.205 0.000 0.787 155 A HN 0.214 nan 8.150 nan 0.000 0.465 156 Q N 0.045 119.828 119.800 -0.029 0.000 2.364 156 Q HA -0.105 4.236 4.340 0.002 0.000 0.209 156 Q C 0.433 176.359 176.000 -0.123 0.000 0.977 156 Q CA 1.337 57.104 55.803 -0.059 0.000 0.885 156 Q CB -0.533 28.189 28.738 -0.027 0.000 0.941 156 Q HN 0.880 nan 8.270 nan 0.000 0.464 157 N N -0.531 118.117 118.700 -0.087 0.000 2.275 157 N HA 0.331 5.072 4.740 0.002 0.000 0.236 157 N C -0.554 174.867 175.510 -0.148 0.000 1.154 157 N CA -0.108 52.888 53.050 -0.091 0.000 0.866 157 N CB 0.970 39.486 38.487 0.049 0.000 1.093 157 N HN 0.032 nan 8.380 nan 0.000 0.515 158 A N 0.301 122.916 122.820 -0.341 0.000 2.384 158 A HA 0.764 5.086 4.320 0.002 0.000 0.312 158 A C -1.382 175.720 177.584 -0.804 0.000 1.113 158 A CA -0.453 51.260 52.037 -0.540 0.000 0.779 158 A CB 1.144 19.624 19.000 -0.867 0.000 1.307 158 A HN 0.140 nan 8.150 nan 0.000 0.436 159 F N -0.013 119.612 119.950 -0.542 0.000 2.540 159 F HA 0.603 5.131 4.527 0.002 0.000 0.317 159 F C -0.870 174.427 175.800 -0.838 0.000 1.104 159 F CA -0.304 57.362 58.000 -0.557 0.000 0.913 159 F CB 2.145 40.946 39.000 -0.331 0.000 1.170 159 F HN 0.475 nan 8.300 nan 0.000 0.450 160 F N 2.621 122.409 119.950 -0.270 0.000 2.443 160 F HA 0.535 5.063 4.527 0.002 0.000 0.335 160 F C -0.892 174.627 175.800 -0.469 0.000 1.104 160 F CA -0.949 56.910 58.000 -0.235 0.000 1.013 160 F CB 1.144 40.111 39.000 -0.055 0.000 1.136 160 F HN 0.256 nan 8.300 nan 0.000 0.470 161 Y N 1.186 121.588 120.300 0.171 0.000 2.442 161 Y HA 0.415 4.966 4.550 0.002 0.000 0.344 161 Y C -0.478 175.452 175.900 0.050 0.000 0.976 161 Y CA -1.193 56.952 58.100 0.074 0.000 1.040 161 Y CB 1.826 40.289 38.460 0.004 0.000 1.228 161 Y HN 0.583 nan 8.280 nan 0.000 0.451 162 C N 5.161 124.560 119.300 0.165 0.000 2.203 162 C HA 0.667 5.128 4.460 0.002 0.000 0.325 162 C C -0.667 174.361 174.990 0.064 0.000 1.156 162 C CA -0.009 59.059 59.018 0.084 0.000 1.597 162 C CB -2.073 25.689 27.740 0.038 0.000 2.148 162 C HN 0.946 nan 8.230 nan 0.000 0.472 163 E N 3.110 123.331 120.200 0.036 0.000 2.416 163 E HA 0.381 4.732 4.350 0.002 0.000 0.280 163 E C -1.312 175.252 176.600 -0.060 0.000 1.055 163 E CA -0.664 55.725 56.400 -0.019 0.000 0.825 163 E CB 1.022 30.697 29.700 -0.042 0.000 1.312 163 E HN 0.357 nan 8.360 nan 0.000 0.452 164 S N -0.322 115.317 115.700 -0.101 0.000 2.603 164 S HA 0.108 4.579 4.470 0.002 0.000 0.268 164 S C 0.846 175.280 174.600 -0.278 0.000 1.317 164 S CA 0.001 58.112 58.200 -0.148 0.000 1.012 164 S CB 0.070 63.165 63.200 -0.175 0.000 0.926 164 S HN 0.631 nan 8.310 nan 0.000 0.539 165 Y N 2.065 122.234 120.300 -0.218 0.000 2.151 165 Y HA -0.092 4.459 4.550 0.002 0.000 0.284 165 Y C 2.164 177.954 175.900 -0.183 0.000 1.166 165 Y CA 1.486 59.389 58.100 -0.328 0.000 1.163 165 Y CB -1.307 36.905 38.460 -0.414 0.000 0.974 165 Y HN 0.578 nan 8.280 nan 0.000 0.511 166 A N 0.752 123.078 122.820 -0.822 0.000 1.972 166 A HA -0.178 4.144 4.320 0.002 0.000 0.219 166 A C 1.869 179.308 177.584 -0.242 0.000 1.169 166 A CA 1.853 53.642 52.037 -0.413 0.000 0.635 166 A CB -0.742 18.024 19.000 -0.389 0.000 0.810 166 A HN 0.612 nan 8.150 nan 0.000 0.446 167 D N -0.070 120.178 120.400 -0.253 0.000 2.162 167 D HA -0.094 4.547 4.640 0.002 0.000 0.203 167 D C 2.461 178.643 176.300 -0.197 0.000 0.967 167 D CA 1.667 55.552 54.000 -0.193 0.000 0.840 167 D CB -0.284 40.412 40.800 -0.174 0.000 0.972 167 D HN 0.595 nan 8.370 nan 0.000 0.482 168 S N 0.462 116.043 115.700 -0.198 0.000 2.387 168 S HA -0.075 4.396 4.470 0.002 0.000 0.226 168 S C 2.118 176.622 174.600 -0.161 0.000 1.026 168 S CA 0.507 58.587 58.200 -0.201 0.000 0.972 168 S CB -0.369 62.734 63.200 -0.162 0.000 0.814 168 S HN 0.143 nan 8.310 nan 0.000 0.477 169 M N 1.625 121.149 119.600 -0.127 0.000 2.374 169 M HA 0.108 4.590 4.480 0.002 0.000 0.264 169 M C 2.463 178.704 176.300 -0.098 0.000 1.067 169 M CA 1.196 56.440 55.300 -0.093 0.000 1.103 169 M CB -0.582 31.985 32.600 -0.056 0.000 1.402 169 M HN 0.528 nan 8.290 nan 0.000 0.444 170 A N 0.335 123.086 122.820 -0.116 0.000 2.168 170 A HA -0.065 4.256 4.320 0.002 0.000 0.215 170 A C 2.075 179.591 177.584 -0.113 0.000 1.152 170 A CA 1.023 52.997 52.037 -0.104 0.000 0.716 170 A CB -0.488 18.447 19.000 -0.108 0.000 0.794 170 A HN 0.446 nan 8.150 nan 0.000 0.465 171 R N -0.327 120.088 120.500 -0.141 0.000 2.240 171 R HA 0.220 4.561 4.340 0.002 0.000 0.203 171 R C 0.939 177.179 176.300 -0.101 0.000 1.011 171 R CA 0.373 56.383 56.100 -0.150 0.000 1.007 171 R CB -0.197 29.967 30.300 -0.228 0.000 0.911 171 R HN 0.447 nan 8.270 nan 0.000 0.468 172 A N 2.322 125.092 122.820 -0.084 0.000 2.445 172 A HA 0.150 4.472 4.320 0.002 0.000 0.242 172 A C -0.274 177.286 177.584 -0.040 0.000 1.075 172 A CA -0.180 51.823 52.037 -0.057 0.000 0.777 172 A CB 0.198 19.168 19.000 -0.050 0.000 1.013 172 A HN 0.310 nan 8.150 nan 0.000 0.493 173 D N -0.228 120.158 120.400 -0.024 0.000 2.781 173 D HA 0.359 5.001 4.640 0.002 0.000 0.295 173 D C -0.034 176.272 176.300 0.009 0.000 1.143 173 D CA -0.392 53.603 54.000 -0.009 0.000 1.076 173 D CB -0.162 40.631 40.800 -0.011 0.000 1.444 173 D HN 0.239 nan 8.370 nan 0.000 0.567 174 D N -0.526 119.885 120.400 0.018 0.000 2.200 174 D HA -0.181 4.460 4.640 0.002 0.000 0.192 174 D C 1.377 177.696 176.300 0.032 0.000 1.008 174 D CA 2.600 56.618 54.000 0.031 0.000 0.872 174 D CB -0.409 40.404 40.800 0.021 0.000 0.923 174 D HN 0.420 nan 8.370 nan 0.000 0.447 175 S N -1.257 114.457 115.700 0.023 0.000 2.597 175 S HA 0.283 4.754 4.470 0.002 0.000 0.224 175 S C 0.517 175.136 174.600 0.032 0.000 0.955 175 S CA -0.587 57.631 58.200 0.030 0.000 0.933 175 S CB 0.429 63.642 63.200 0.023 0.000 0.788 175 S HN -0.086 nan 8.310 nan 0.000 0.488 176 S N 1.096 116.808 115.700 0.019 0.000 2.608 176 S HA 0.699 5.170 4.470 0.002 0.000 0.291 176 S C -0.408 174.198 174.600 0.011 0.000 1.146 176 S CA -0.638 57.558 58.200 -0.007 0.000 1.043 176 S CB 1.709 64.890 63.200 -0.031 0.000 1.037 176 S HN 0.229 nan 8.310 nan 0.000 0.520 177 V N 2.268 122.163 119.914 -0.032 0.000 2.588 177 V HA 0.473 4.594 4.120 0.002 0.000 0.304 177 V C -0.750 175.310 176.094 -0.057 0.000 1.042 177 V CA -0.663 61.638 62.300 0.000 0.000 0.877 177 V CB 1.941 33.802 31.823 0.064 0.000 0.996 177 V HN 0.682 nan 8.190 nan 0.000 0.425 178 V N 4.855 124.774 119.914 0.009 0.000 2.417 178 V HA 0.420 4.542 4.120 0.002 0.000 0.291 178 V C -1.041 175.111 176.094 0.096 0.000 1.024 178 V CA -0.744 61.564 62.300 0.014 0.000 0.861 178 V CB 1.518 33.337 31.823 -0.007 0.000 0.985 178 V HN 0.777 nan 8.190 nan 0.000 0.436 179 Y N 4.936 125.234 120.300 -0.004 0.000 2.328 179 Y HA 0.614 5.165 4.550 0.002 0.000 0.333 179 Y C -0.309 175.641 175.900 0.083 0.000 0.958 179 Y CA -1.164 56.960 58.100 0.039 0.000 1.167 179 Y CB 1.265 39.752 38.460 0.045 0.000 1.151 179 Y HN 0.646 nan 8.280 nan 0.000 0.470 180 C N 5.354 124.298 119.300 -0.593 0.000 2.298 180 C HA 0.370 4.832 4.460 0.002 0.000 0.323 180 C C -0.357 174.201 174.990 -0.719 0.000 1.284 180 C CA -0.688 58.087 59.018 -0.405 0.000 1.577 180 C CB 0.383 28.058 27.740 -0.110 0.000 2.249 180 C HN 0.823 nan 8.230 nan 0.000 0.497 181 D N 4.009 124.058 120.400 -0.585 0.000 2.502 181 D HA 0.301 4.942 4.640 0.002 0.000 0.301 181 D C -2.044 173.754 176.300 -0.837 0.000 1.202 181 D CA -1.339 52.325 54.000 -0.561 0.000 0.878 181 D CB 0.859 41.496 40.800 -0.272 0.000 1.062 181 D HN 0.332 nan 8.370 nan 0.000 0.499 182 P HA 0.238 nan 4.420 nan 0.000 0.272 182 P C -2.550 174.133 177.300 -1.029 0.000 1.240 182 P CA -1.246 60.745 63.100 -1.849 0.000 0.791 182 P CB 0.024 30.757 31.700 -1.612 0.000 0.978 183 P HA 0.015 nan 4.420 nan 0.000 0.265 183 P C -0.307 176.798 177.300 -0.324 0.000 1.187 183 P CA 0.595 63.409 63.100 -0.476 0.000 0.766 183 P CB -0.146 31.387 31.700 -0.279 0.000 0.820 184 Y N 0.695 120.893 120.300 -0.169 0.000 2.683 184 Y HA 0.115 4.666 4.550 0.002 0.000 0.340 184 Y C 1.428 177.328 175.900 0.000 0.000 1.245 184 Y CA -0.429 57.546 58.100 -0.208 0.000 1.485 184 Y CB 0.175 38.407 38.460 -0.381 0.000 1.328 184 Y HN 0.369 nan 8.280 nan 0.000 0.603 185 A N 4.783 127.772 122.820 0.282 0.000 2.351 185 A HA 0.375 4.696 4.320 0.002 0.000 0.257 185 A C -2.410 175.363 177.584 0.315 0.000 1.087 185 A CA -1.702 50.554 52.037 0.366 0.000 0.798 185 A CB -0.315 18.967 19.000 0.470 0.000 1.033 185 A HN 0.507 nan 8.150 nan 0.000 0.488 186 P HA 0.274 nan 4.420 nan 0.000 0.261 186 P C 0.468 177.854 177.300 0.142 0.000 1.183 186 P CA 0.443 63.650 63.100 0.178 0.000 0.761 186 P CB 0.004 31.786 31.700 0.136 0.000 0.785 200 S N -0.920 114.854 115.700 0.123 0.000 2.841 200 S HA 0.846 5.318 4.470 0.002 0.000 0.318 200 S C -0.996 173.737 174.600 0.221 0.000 1.127 200 S CA -0.561 57.743 58.200 0.173 0.000 0.883 200 S CB 0.755 64.043 63.200 0.147 0.000 1.271 200 S HN 1.432 nan 8.310 nan 0.000 0.567 201 F N 3.538 123.544 119.950 0.094 0.000 2.375 201 F HA 0.425 4.953 4.527 0.002 0.000 0.362 201 F C 1.153 176.987 175.800 0.058 0.000 1.129 201 F CA -0.334 57.719 58.000 0.088 0.000 1.154 201 F CB 0.480 39.521 39.000 0.068 0.000 1.205 201 F HN 0.592 nan 8.300 nan 0.000 0.513 202 T N 3.041 117.427 114.554 -0.279 0.000 2.849 202 T HA 0.255 4.606 4.350 0.002 0.000 0.284 202 T C 1.510 176.056 174.700 -0.257 0.000 1.004 202 T CA -0.757 61.233 62.100 -0.184 0.000 1.021 202 T CB 0.972 69.760 68.868 -0.133 0.000 1.013 202 T HN 0.628 nan 8.240 nan 0.000 0.527 203 L N 0.202 121.384 121.223 -0.069 0.000 2.201 203 L HA -0.042 4.300 4.340 0.002 0.000 0.212 203 L C 2.731 179.507 176.870 -0.156 0.000 1.105 203 L CA 1.263 56.105 54.840 0.004 0.000 0.775 203 L CB -0.626 41.572 42.059 0.232 0.000 0.913 203 L HN 0.739 nan 8.230 nan 0.000 0.440 204 E N -0.042 120.071 120.200 -0.145 0.000 2.072 204 E HA -0.193 4.158 4.350 0.002 0.000 0.190 204 E C 2.225 178.689 176.600 -0.228 0.000 0.982 204 E CA 0.860 57.174 56.400 -0.143 0.000 0.803 204 E CB -0.056 29.588 29.700 -0.093 0.000 0.755 204 E HN 0.447 nan 8.360 nan 0.000 0.453 205 Q N 0.151 119.738 119.800 -0.356 0.000 2.167 205 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 205 Q C 2.145 177.791 176.000 -0.590 0.000 0.970 205 Q CA 0.864 56.417 55.803 -0.417 0.000 0.855 205 Q CB 0.042 28.297 28.738 -0.806 0.000 0.911 205 Q HN 0.293 nan 8.270 nan 0.000 0.438 206 Q N 0.019 119.375 119.800 -0.740 0.000 2.084 206 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 206 Q C 2.097 177.526 176.000 -0.951 0.000 0.978 206 Q CA 1.542 56.876 55.803 -0.782 0.000 0.844 206 Q CB -0.238 27.727 28.738 -1.289 0.000 0.898 206 Q HN 0.379 nan 8.270 nan 0.000 0.426 207 A N 0.392 122.634 122.820 -0.964 0.000 1.898 207 A HA -0.201 4.120 4.320 0.002 0.000 0.216 207 A C 1.930 179.408 177.584 -0.177 0.000 1.181 207 A CA 1.496 53.147 52.037 -0.643 0.000 0.620 207 A CB -0.934 17.901 19.000 -0.275 0.000 0.819 207 A HN 0.512 nan 8.150 nan 0.000 0.442 208 H N -0.854 118.089 119.070 -0.213 0.000 2.387 208 H HA -0.147 4.410 4.556 0.002 0.000 0.299 208 H C 2.034 177.356 175.328 -0.010 0.000 1.099 208 H CA 1.546 57.564 56.048 -0.051 0.000 1.315 208 H CB -0.002 29.782 29.762 0.036 0.000 1.380 208 H HN 0.364 nan 8.280 nan 0.000 0.513 209 L N 1.290 122.407 121.223 -0.177 0.000 2.012 209 L HA -0.137 4.204 4.340 0.002 0.000 0.210 209 L C 2.622 179.423 176.870 -0.116 0.000 1.073 209 L CA 2.043 56.746 54.840 -0.227 0.000 0.748 209 L CB -1.039 40.873 42.059 -0.245 0.000 0.891 209 L HN 0.328 nan 8.230 nan 0.000 0.431 210 A N -1.027 121.781 122.820 -0.019 0.000 1.930 210 A HA -0.244 4.077 4.320 0.002 0.000 0.217 210 A C 2.323 179.893 177.584 -0.023 0.000 1.175 210 A CA 1.624 53.712 52.037 0.084 0.000 0.627 210 A CB -0.705 18.503 19.000 0.346 0.000 0.815 210 A HN 0.642 nan 8.150 nan 0.000 0.443 211 E N -0.087 120.115 120.200 0.004 0.000 2.077 211 E HA -0.177 4.174 4.350 0.002 0.000 0.193 211 E C 1.843 178.409 176.600 -0.056 0.000 0.989 211 E CA 1.345 57.756 56.400 0.019 0.000 0.800 211 E CB -0.217 29.545 29.700 0.103 0.000 0.746 211 E HN 0.676 nan 8.360 nan 0.000 0.452 212 I N 0.893 121.393 120.570 -0.117 0.000 2.252 212 I HA -0.239 3.932 4.170 0.002 0.000 0.245 212 I C 2.590 178.601 176.117 -0.178 0.000 1.102 212 I CA 0.913 62.132 61.300 -0.134 0.000 1.385 212 I CB -0.331 37.578 38.000 -0.152 0.000 1.064 212 I HN 0.176 nan 8.210 nan 0.000 0.414 213 A N 0.653 123.302 122.820 -0.284 0.000 1.908 213 A HA -0.240 4.082 4.320 0.002 0.000 0.218 213 A C 2.192 179.472 177.584 -0.506 0.000 1.181 213 A CA 1.786 53.522 52.037 -0.501 0.000 0.627 213 A CB -0.603 17.834 19.000 -0.937 0.000 0.818 213 A HN 0.456 nan 8.150 nan 0.000 0.445 214 E N -0.761 119.207 120.200 -0.387 0.000 2.110 214 E HA -0.117 4.234 4.350 0.002 0.000 0.193 214 E C 2.085 178.640 176.600 -0.076 0.000 0.988 214 E CA 0.786 57.105 56.400 -0.135 0.000 0.804 214 E CB -0.347 29.359 29.700 0.011 0.000 0.745 214 E HN 0.625 nan 8.360 nan 0.000 0.458 215 G N 0.964 109.713 108.800 -0.084 0.000 2.408 215 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 215 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 215 G C 1.557 176.418 174.900 -0.066 0.000 1.150 215 G CA 0.255 45.321 45.100 -0.056 0.000 0.776 215 G HN 0.068 nan 8.290 nan 0.000 0.542 216 L N -0.044 121.126 121.223 -0.089 0.000 2.027 216 L HA -0.017 4.324 4.340 0.002 0.000 0.206 216 L C 2.844 179.682 176.870 -0.054 0.000 1.074 216 L CA 0.578 55.376 54.840 -0.070 0.000 0.745 216 L CB -0.507 41.504 42.059 -0.080 0.000 0.898 216 L HN 0.158 nan 8.230 nan 0.000 0.433 217 V N -0.066 119.816 119.914 -0.052 0.000 2.515 217 V HA -0.273 3.849 4.120 0.002 0.000 0.250 217 V C 2.406 178.441 176.094 -0.099 0.000 1.058 217 V CA 1.897 64.189 62.300 -0.014 0.000 1.064 217 V CB -0.196 31.681 31.823 0.090 0.000 0.675 217 V HN 0.515 nan 8.190 nan 0.000 0.461 218 E N -0.139 120.003 120.200 -0.096 0.000 2.160 218 E HA -0.231 4.120 4.350 0.002 0.000 0.195 218 E C 1.934 178.383 176.600 -0.252 0.000 0.991 218 E CA 1.027 57.340 56.400 -0.145 0.000 0.810 218 E CB -0.023 29.634 29.700 -0.072 0.000 0.742 218 E HN 0.551 nan 8.360 nan 0.000 0.466 219 R N -0.531 119.871 120.500 -0.162 0.000 2.391 219 R HA 0.052 4.394 4.340 0.002 0.000 0.249 219 R C -0.269 176.025 176.300 -0.010 0.000 0.957 219 R CA 0.073 56.119 56.100 -0.090 0.000 1.093 219 R CB 0.143 30.432 30.300 -0.018 0.000 1.156 219 R HN 0.287 nan 8.270 nan 0.000 0.526 220 H N -0.949 118.137 119.070 0.027 0.000 2.936 220 H HA -0.154 4.403 4.556 0.002 0.000 0.276 220 H C -0.401 174.947 175.328 0.032 0.000 1.216 220 H CA 0.863 56.930 56.048 0.032 0.000 1.132 220 H CB -1.893 27.885 29.762 0.026 0.000 1.303 220 H HN 0.235 nan 8.280 nan 0.000 0.370 221 I N 3.011 123.630 120.570 0.082 0.000 2.355 221 I HA 0.225 4.397 4.170 0.002 0.000 0.288 221 I C -1.944 174.211 176.117 0.064 0.000 0.999 221 I CA -1.632 59.706 61.300 0.064 0.000 1.163 221 I CB 2.077 40.093 38.000 0.026 0.000 1.316 221 I HN -0.179 nan 8.210 nan 0.000 0.454 222 P HA 0.200 nan 4.420 nan 0.000 0.275 222 P C -0.897 176.466 177.300 0.105 0.000 1.228 222 P CA -0.138 63.030 63.100 0.114 0.000 0.786 222 P CB 1.789 33.565 31.700 0.126 0.000 0.927 223 V N 3.587 123.588 119.914 0.145 0.000 2.760 223 V HA 0.369 4.490 4.120 0.002 0.000 0.309 223 V C -0.266 175.958 176.094 0.216 0.000 1.077 223 V CA -0.734 61.642 62.300 0.127 0.000 0.910 223 V CB 1.961 33.790 31.823 0.009 0.000 1.008 223 V HN 0.423 nan 8.190 nan 0.000 0.424 224 L N 6.029 127.368 121.223 0.193 0.000 2.356 224 L HA 0.738 5.079 4.340 0.002 0.000 0.277 224 L C -0.880 176.071 176.870 0.135 0.000 0.996 224 L CA 0.054 55.024 54.840 0.218 0.000 0.822 224 L CB 1.391 43.630 42.059 0.300 0.000 1.256 224 L HN 0.576 nan 8.230 nan 0.000 0.413 225 I N 3.657 124.240 120.570 0.022 0.000 2.509 225 I HA 0.538 4.709 4.170 0.002 0.000 0.293 225 I C -0.331 175.732 176.117 -0.091 0.000 1.020 225 I CA -0.600 60.606 61.300 -0.157 0.000 1.088 225 I CB 2.199 39.975 38.000 -0.374 0.000 1.267 225 I HN 0.711 nan 8.210 nan 0.000 0.430 226 S N 4.997 120.660 115.700 -0.061 0.000 2.501 226 S HA 0.708 5.179 4.470 0.002 0.000 0.301 226 S C -0.673 173.964 174.600 0.061 0.000 1.096 226 S CA -0.618 57.632 58.200 0.082 0.000 1.063 226 S CB 2.471 65.803 63.200 0.220 0.000 1.042 226 S HN 0.713 nan 8.310 nan 0.000 0.494 227 N N -0.498 118.326 118.700 0.206 0.000 3.261 227 N HA 0.258 5.000 4.740 0.002 0.000 0.248 227 N C -1.858 173.863 175.510 0.353 0.000 1.498 227 N CA -0.429 52.786 53.050 0.275 0.000 0.884 227 N CB 0.933 39.669 38.487 0.414 0.000 1.428 227 N HN 0.733 nan 8.380 nan 0.000 0.517 228 H N 0.398 119.675 119.070 0.346 0.000 2.679 228 H HA 0.116 4.673 4.556 0.002 0.000 0.369 228 H C -0.499 174.913 175.328 0.140 0.000 1.178 228 H CA 0.357 56.501 56.048 0.161 0.000 1.419 228 H CB 0.498 30.294 29.762 0.057 0.000 1.458 228 H HN 0.389 nan 8.280 nan 0.000 0.605 229 D N 1.433 121.960 120.400 0.212 0.000 2.441 229 D HA 0.118 4.760 4.640 0.002 0.000 0.221 229 D C -0.237 176.091 176.300 0.048 0.000 1.156 229 D CA -0.335 53.736 54.000 0.118 0.000 0.896 229 D CB -0.045 40.803 40.800 0.080 0.000 1.028 229 D HN 0.627 nan 8.370 nan 0.000 0.509 230 T N -2.020 112.542 114.554 0.014 0.000 2.888 230 T HA 0.512 4.864 4.350 0.002 0.000 0.288 230 T C 1.630 176.254 174.700 -0.127 0.000 1.063 230 T CA -0.174 61.893 62.100 -0.056 0.000 1.010 230 T CB 1.007 69.836 68.868 -0.065 0.000 1.214 230 T HN 0.120 nan 8.240 nan 0.000 0.533 231 M N 0.335 119.847 119.600 -0.147 0.000 2.296 231 M HA 0.275 4.756 4.480 0.002 0.000 0.265 231 M C 2.280 178.397 176.300 -0.306 0.000 1.064 231 M CA 1.606 56.800 55.300 -0.177 0.000 1.109 231 M CB -1.778 30.738 32.600 -0.140 0.000 1.396 231 M HN 0.737 nan 8.290 nan 0.000 0.430 232 L N 0.422 121.381 121.223 -0.440 0.000 2.044 232 L HA -0.147 4.195 4.340 0.002 0.000 0.205 232 L C 3.129 179.293 176.870 -1.176 0.000 1.075 232 L CA 1.988 56.307 54.840 -0.868 0.000 0.747 232 L CB -0.691 40.749 42.059 -1.031 0.000 0.903 232 L HN 0.707 nan 8.230 nan 0.000 0.435 233 T N -3.173 110.925 114.554 -0.761 0.000 2.867 233 T HA -0.137 4.214 4.350 0.002 0.000 0.268 233 T C 2.030 176.492 174.700 -0.396 0.000 1.057 233 T CA 0.475 62.247 62.100 -0.546 0.000 1.136 233 T CB -0.233 68.568 68.868 -0.112 0.000 0.874 233 T HN 0.160 nan 8.240 nan 0.000 0.466 234 R N 1.223 121.582 120.500 -0.235 0.000 2.120 234 R HA -0.005 4.336 4.340 0.002 0.000 0.234 234 R C 2.974 179.208 176.300 -0.110 0.000 1.123 234 R CA 1.690 57.729 56.100 -0.101 0.000 0.975 234 R CB -0.881 29.367 30.300 -0.087 0.000 0.866 234 R HN 0.808 nan 8.270 nan 0.000 0.446 235 E N 0.348 120.412 120.200 -0.227 0.000 2.046 235 E HA -0.134 4.217 4.350 0.002 0.000 0.190 235 E C 1.735 178.316 176.600 -0.033 0.000 0.982 235 E CA 0.934 57.238 56.400 -0.160 0.000 0.800 235 E CB -0.738 28.809 29.700 -0.255 0.000 0.756 235 E HN 0.331 nan 8.360 nan 0.000 0.449 236 W N -0.093 121.095 121.300 -0.187 0.000 2.358 236 W HA -0.049 4.613 4.660 0.002 0.000 0.303 236 W C 1.453 177.999 176.519 0.046 0.000 1.208 236 W CA 0.772 58.013 57.345 -0.173 0.000 1.274 236 W CB -0.923 28.278 29.460 -0.431 0.000 1.138 236 W HN 0.478 nan 8.180 nan 0.000 0.515 237 Y N 1.741 122.237 120.300 0.328 0.000 2.645 237 Y HA 0.015 4.566 4.550 0.002 0.000 0.307 237 Y C 2.226 178.174 175.900 0.080 0.000 1.151 237 Y CA -0.245 57.992 58.100 0.230 0.000 1.291 237 Y CB -0.737 37.824 38.460 0.168 0.000 1.135 237 Y HN 0.148 nan 8.280 nan 0.000 0.523 238 Q N 0.426 120.347 119.800 0.203 0.000 2.234 238 Q HA -0.159 4.182 4.340 0.002 0.000 0.206 238 Q C 1.426 177.468 176.000 0.070 0.000 0.980 238 Q CA 1.081 56.943 55.803 0.099 0.000 0.869 238 Q CB -0.208 28.578 28.738 0.080 0.000 0.912 238 Q HN 0.402 nan 8.270 nan 0.000 0.436 239 R N 0.488 121.059 120.500 0.119 0.000 2.310 239 R HA 0.316 4.657 4.340 0.002 0.000 0.202 239 R C 0.290 176.517 176.300 -0.121 0.000 0.933 239 R CA 0.564 56.714 56.100 0.083 0.000 1.054 239 R CB 0.379 30.824 30.300 0.241 0.000 0.985 239 R HN 0.289 nan 8.270 nan 0.000 0.489 240 A N 1.452 124.070 122.820 -0.337 0.000 2.288 240 A HA 0.383 4.704 4.320 0.002 0.000 0.328 240 A C -0.391 177.026 177.584 -0.279 0.000 1.123 240 A CA -0.657 51.021 52.037 -0.599 0.000 0.861 240 A CB 1.003 19.368 19.000 -1.058 0.000 1.272 240 A HN 0.067 nan 8.150 nan 0.000 0.490 241 K N 1.512 121.766 120.400 -0.243 0.000 2.285 241 K HA 0.487 4.809 4.320 0.002 0.000 0.286 241 K C -1.303 175.126 176.600 -0.285 0.000 1.072 241 K CA -0.152 56.015 56.287 -0.199 0.000 0.913 241 K CB 0.023 32.468 32.500 -0.091 0.000 1.067 241 K HN 0.583 nan 8.250 nan 0.000 0.479 242 L N 4.901 125.932 121.223 -0.320 0.000 2.312 242 L HA 0.339 4.680 4.340 0.002 0.000 0.281 242 L C -0.568 175.998 176.870 -0.507 0.000 1.070 242 L CA -0.897 53.775 54.840 -0.279 0.000 0.805 242 L CB 0.941 42.932 42.059 -0.112 0.000 1.174 242 L HN 0.701 nan 8.230 nan 0.000 0.434 243 H N 1.162 120.161 119.070 -0.118 0.000 2.658 243 H HA 0.433 4.990 4.556 0.002 0.000 0.337 243 H C -0.760 174.530 175.328 -0.064 0.000 1.009 243 H CA -0.617 55.345 56.048 -0.143 0.000 1.231 243 H CB 1.987 31.506 29.762 -0.405 0.000 1.508 243 H HN 0.223 nan 8.280 nan 0.000 0.517 244 V N 4.264 124.224 119.914 0.076 0.000 2.465 244 V HA 0.256 4.378 4.120 0.002 0.000 0.279 244 V C -0.073 176.074 176.094 0.088 0.000 1.045 244 V CA -0.625 61.719 62.300 0.073 0.000 0.938 244 V CB 1.471 33.322 31.823 0.047 0.000 0.986 244 V HN 0.496 nan 8.190 nan 0.000 0.467 245 V N 4.903 124.872 119.914 0.092 0.000 2.459 245 V HA 0.809 4.930 4.120 0.002 0.000 0.295 245 V C 0.491 176.628 176.094 0.072 0.000 1.029 245 V CA 0.110 62.465 62.300 0.091 0.000 0.874 245 V CB 0.904 32.791 31.823 0.107 0.000 0.985 245 V HN 1.248 nan 8.190 nan 0.000 0.438 261 V N 2.163 121.951 119.914 -0.211 0.000 2.785 261 V HA 0.490 4.611 4.120 0.002 0.000 0.300 261 V C -0.213 175.808 176.094 -0.123 0.000 1.062 261 V CA -0.366 61.824 62.300 -0.183 0.000 1.029 261 V CB 1.338 33.001 31.823 -0.266 0.000 1.024 261 V HN 0.956 nan 8.190 nan 0.000 0.477 262 D N 2.677 123.049 120.400 -0.047 0.000 2.361 262 D HA 0.234 4.876 4.640 0.002 0.000 0.239 262 D C -0.274 176.068 176.300 0.070 0.000 1.200 262 D CA 0.144 54.151 54.000 0.013 0.000 0.915 262 D CB 1.012 41.827 40.800 0.025 0.000 1.170 262 D HN 0.719 nan 8.370 nan 0.000 0.444 263 E N 0.066 120.336 120.200 0.115 0.000 2.242 263 E HA 0.472 4.823 4.350 0.002 0.000 0.275 263 E C -1.406 175.293 176.600 0.165 0.000 1.002 263 E CA -0.708 55.806 56.400 0.190 0.000 0.841 263 E CB 1.036 30.858 29.700 0.203 0.000 1.109 263 E HN 0.164 nan 8.360 nan 0.000 0.394 264 L N 4.388 125.731 121.223 0.199 0.000 2.365 264 L HA 0.526 4.867 4.340 0.002 0.000 0.273 264 L C -1.706 175.261 176.870 0.162 0.000 1.000 264 L CA -0.462 54.482 54.840 0.173 0.000 0.819 264 L CB 1.309 43.497 42.059 0.215 0.000 1.284 264 L HN 0.616 nan 8.230 nan 0.000 0.418 265 L N 5.317 126.607 121.223 0.110 0.000 2.316 265 L HA 0.730 5.071 4.340 0.002 0.000 0.280 265 L C -0.307 176.594 176.870 0.052 0.000 1.006 265 L CA -0.600 54.288 54.840 0.081 0.000 0.836 265 L CB 1.714 43.793 42.059 0.034 0.000 1.221 265 L HN 0.800 nan 8.230 nan 0.000 0.418 266 A N 4.435 127.239 122.820 -0.027 0.000 2.249 266 A HA 0.607 4.929 4.320 0.002 0.000 0.314 266 A C -0.894 176.645 177.584 -0.076 0.000 1.290 266 A CA -0.416 51.553 52.037 -0.114 0.000 0.893 266 A CB 0.804 19.621 19.000 -0.306 0.000 1.165 266 A HN 0.540 nan 8.150 nan 0.000 0.530 267 L N 3.445 124.636 121.223 -0.054 0.000 2.272 267 L HA 0.570 4.911 4.340 0.002 0.000 0.289 267 L C -1.489 175.331 176.870 -0.082 0.000 1.032 267 L CA -0.335 54.527 54.840 0.036 0.000 0.810 267 L CB 0.406 42.554 42.059 0.149 0.000 1.205 267 L HN 0.564 nan 8.230 nan 0.000 0.422 268 Y N 4.976 125.305 120.300 0.049 0.000 2.491 268 Y HA 0.438 4.990 4.550 0.003 0.000 0.334 268 Y C 0.175 176.108 175.900 0.056 0.000 0.969 268 Y CA -0.327 57.799 58.100 0.044 0.000 1.241 268 Y CB 0.820 39.295 38.460 0.025 0.000 1.105 268 Y HN 0.488 nan 8.280 nan 0.000 0.503 269 K N 4.744 125.239 120.400 0.157 0.000 2.244 269 K HA 0.517 4.838 4.320 0.002 0.000 0.260 269 K C -2.484 174.189 176.600 0.121 0.000 0.951 269 K CA -1.890 54.478 56.287 0.135 0.000 0.826 269 K CB 1.143 33.712 32.500 0.116 0.000 1.108 269 K HN 0.325 nan 8.250 nan 0.000 0.433 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.185 63.100 0.142 0.000 0.800 270 P CB 0.000 31.841 31.700 0.236 0.000 0.726