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 2wmo_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMQTIKCVVV GDGAVGKTCL LISYTTNKFP SEYVPTVFDN YAVTVMIGGE DATA SEQUENCE PYTLGLFDTA GQEDYDRLRP LSYPQTDVFL VCFSVVSPSS FENVKEKWVP DATA SEQUENCE EITHHCPKTP FLLVGTQIDL RDDPSTIEKL AKNKQKPITP ETAEKLARDL DATA SEQUENCE KAVKYVECSA LTQKGLKNVF DEAILAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.308 175.328 -0.033 0.000 0.993 0 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 0 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 1 M N 2.434 122.011 119.600 -0.038 0.000 2.228 1 M HA 0.200 4.715 4.480 0.058 0.000 0.351 1 M C 0.763 177.061 176.300 -0.004 0.000 1.233 1 M CA 0.060 55.332 55.300 -0.048 0.000 1.129 1 M CB 0.975 33.544 32.600 -0.052 0.000 1.604 1 M HN 0.847 nan 8.290 nan 0.000 0.457 2 Q N 2.171 121.983 119.800 0.020 0.000 2.373 2 Q HA 0.154 4.528 4.340 0.058 0.000 0.255 2 Q C -1.158 174.915 176.000 0.121 0.000 0.980 2 Q CA 0.267 56.123 55.803 0.088 0.000 0.882 2 Q CB 0.844 29.674 28.738 0.153 0.000 1.249 2 Q HN 0.623 nan 8.270 nan 0.000 0.438 3 T N 4.917 119.528 114.554 0.095 0.000 2.786 3 T HA 0.487 4.871 4.350 0.058 0.000 0.283 3 T C -0.348 174.405 174.700 0.089 0.000 0.992 3 T CA -0.455 61.699 62.100 0.091 0.000 0.954 3 T CB 0.432 69.340 68.868 0.066 0.000 0.934 3 T HN 0.462 nan 8.240 nan 0.000 0.440 4 I N 3.007 123.631 120.570 0.090 0.000 2.359 4 I HA 0.382 4.587 4.170 0.058 0.000 0.294 4 I C 0.351 176.514 176.117 0.078 0.000 0.987 4 I CA -0.903 60.433 61.300 0.059 0.000 1.225 4 I CB 1.605 39.620 38.000 0.026 0.000 1.366 4 I HN 0.356 nan 8.210 nan 0.000 0.466 5 K N 6.021 126.449 120.400 0.047 0.000 2.284 5 K HA 0.302 4.656 4.320 0.058 0.000 0.287 5 K C -1.073 175.517 176.600 -0.016 0.000 1.081 5 K CA -0.301 56.025 56.287 0.066 0.000 0.910 5 K CB 0.812 33.268 32.500 -0.074 0.000 1.088 5 K HN 0.676 nan 8.250 nan 0.000 0.478 6 C N 5.612 124.972 119.300 0.100 0.000 2.319 6 C HA 0.576 5.071 4.460 0.058 0.000 0.323 6 C C -0.795 174.245 174.990 0.084 0.000 1.277 6 C CA -0.526 58.511 59.018 0.031 0.000 1.517 6 C CB 0.155 27.959 27.740 0.105 0.000 2.206 6 C HN 0.627 nan 8.230 nan 0.000 0.486 7 V N 6.928 126.765 119.914 -0.128 0.000 2.459 7 V HA 0.529 4.684 4.120 0.058 0.000 0.295 7 V C -0.235 175.923 176.094 0.107 0.000 1.029 7 V CA -0.417 61.870 62.300 -0.021 0.000 0.874 7 V CB 1.795 33.473 31.823 -0.241 0.000 0.985 7 V HN 0.704 nan 8.190 nan 0.000 0.438 8 V N 5.669 125.673 119.914 0.150 0.000 2.384 8 V HA 0.680 4.834 4.120 0.058 0.000 0.287 8 V C -0.075 176.041 176.094 0.036 0.000 1.020 8 V CA -0.520 61.840 62.300 0.100 0.000 0.850 8 V CB 1.438 33.319 31.823 0.098 0.000 0.987 8 V HN 0.760 nan 8.190 nan 0.000 0.436 9 V N 1.683 121.554 119.914 -0.071 0.000 3.074 9 V HA 1.165 5.320 4.120 0.058 0.000 0.314 9 V C 0.020 175.708 176.094 -0.677 0.000 1.117 9 V CA -0.077 62.024 62.300 -0.332 0.000 1.014 9 V CB 1.699 33.368 31.823 -0.258 0.000 1.057 9 V HN 1.587 nan 8.190 nan 0.000 0.438 10 G N 0.756 108.711 108.800 -1.409 0.000 2.345 10 G HA2 0.298 4.293 3.960 0.058 0.000 0.310 10 G HA3 0.298 4.293 3.960 0.058 0.000 0.310 10 G C -1.612 172.883 174.900 -0.675 0.000 1.476 10 G CA -0.624 43.672 45.100 -1.340 0.000 0.978 10 G HN 0.972 nan 8.290 nan 0.000 0.656 11 D N -0.007 120.392 120.400 -0.003 0.000 2.478 11 D HA 0.422 5.096 4.640 0.058 0.000 0.234 11 D C 1.393 177.788 176.300 0.159 0.000 1.154 11 D CA 1.384 55.585 54.000 0.334 0.000 0.874 11 D CB 0.583 41.599 40.800 0.360 0.000 1.198 11 D HN 0.821 nan 8.370 nan 0.000 0.455 12 G N 0.142 109.059 108.800 0.194 0.000 2.414 12 G HA2 0.332 4.326 3.960 0.058 0.000 0.236 12 G HA3 0.332 4.326 3.960 0.058 0.000 0.236 12 G C 0.768 175.733 174.900 0.109 0.000 1.293 12 G CA 0.196 45.375 45.100 0.131 0.000 0.869 12 G HN 0.972 nan 8.290 nan 0.000 0.556 13 A N 0.133 123.001 122.820 0.080 0.000 3.080 13 A HA -0.209 4.146 4.320 0.058 0.000 0.254 13 A C 1.876 179.499 177.584 0.066 0.000 1.277 13 A CA 2.019 54.099 52.037 0.072 0.000 1.065 13 A CB -2.209 16.838 19.000 0.078 0.000 1.160 13 A HN 2.272 nan 8.150 nan 0.000 0.886 14 V N -3.556 116.394 119.914 0.060 0.000 2.951 14 V HA 0.510 4.665 4.120 0.058 0.000 0.255 14 V C 1.789 177.893 176.094 0.018 0.000 1.088 14 V CA 1.748 64.077 62.300 0.047 0.000 1.109 14 V CB 0.034 31.887 31.823 0.050 0.000 0.724 14 V HN 2.525 nan 8.190 nan 0.000 0.471 15 G N 0.128 108.942 108.800 0.023 0.000 2.157 15 G HA2 -0.175 3.819 3.960 0.058 0.000 0.118 15 G HA3 -0.175 3.819 3.960 0.058 0.000 0.118 15 G C 0.306 175.222 174.900 0.027 0.000 1.032 15 G CA 0.186 45.303 45.100 0.029 0.000 0.697 15 G HN 0.493 nan 8.290 nan 0.000 0.495 16 K N 0.118 120.529 120.400 0.017 0.000 1.991 16 K HA -0.025 4.330 4.320 0.058 0.000 0.212 16 K C 2.645 179.274 176.600 0.050 0.000 1.049 16 K CA 2.343 58.643 56.287 0.021 0.000 0.932 16 K CB -0.470 32.031 32.500 0.002 0.000 0.717 16 K HN 0.313 nan 8.250 nan 0.000 0.441 17 T N 0.275 114.863 114.554 0.057 0.000 2.788 17 T HA -0.157 4.227 4.350 0.058 0.000 0.268 17 T C 2.094 176.811 174.700 0.028 0.000 1.044 17 T CA 1.255 63.391 62.100 0.059 0.000 1.139 17 T CB -0.552 68.365 68.868 0.082 0.000 0.867 17 T HN 0.269 nan 8.240 nan 0.000 0.454 18 C N 1.691 121.049 119.300 0.098 0.000 2.432 18 C HA -0.024 4.471 4.460 0.058 0.000 0.277 18 C C 2.632 177.699 174.990 0.128 0.000 1.249 18 C CA 0.821 59.952 59.018 0.188 0.000 1.725 18 C CB -1.401 26.455 27.740 0.194 0.000 2.028 18 C HN 0.701 nan 8.230 nan 0.000 0.477 19 L N -0.438 120.841 121.223 0.093 0.000 2.201 19 L HA 0.000 4.375 4.340 0.058 0.000 0.212 19 L C 2.103 179.046 176.870 0.122 0.000 1.105 19 L CA 1.790 56.704 54.840 0.123 0.000 0.775 19 L CB -1.103 41.022 42.059 0.110 0.000 0.913 19 L HN 0.243 nan 8.230 nan 0.000 0.440 20 L N -0.313 120.916 121.223 0.009 0.000 2.027 20 L HA -0.135 4.239 4.340 0.058 0.000 0.206 20 L C 2.691 179.248 176.870 -0.521 0.000 1.074 20 L CA 1.529 56.254 54.840 -0.192 0.000 0.745 20 L CB -0.444 41.512 42.059 -0.172 0.000 0.898 20 L HN 0.290 nan 8.230 nan 0.000 0.433 21 I N -0.840 119.371 120.570 -0.598 0.000 2.202 21 I HA -0.256 3.948 4.170 0.058 0.000 0.242 21 I C 2.654 178.519 176.117 -0.420 0.000 1.091 21 I CA 1.075 61.926 61.300 -0.748 0.000 1.368 21 I CB -0.241 37.208 38.000 -0.919 0.000 1.058 21 I HN 0.150 nan 8.210 nan 0.000 0.410 22 S N -0.092 115.518 115.700 -0.151 0.000 2.368 22 S HA -0.229 4.276 4.470 0.058 0.000 0.225 22 S C 1.969 176.527 174.600 -0.071 0.000 1.030 22 S CA 1.325 59.513 58.200 -0.021 0.000 0.999 22 S CB -0.432 62.827 63.200 0.097 0.000 0.844 22 S HN 0.430 nan 8.310 nan 0.000 0.459 23 Y N 2.774 122.966 120.300 -0.180 0.000 2.145 23 Y HA -0.196 4.389 4.550 0.058 0.000 0.286 23 Y C 2.827 178.562 175.900 -0.276 0.000 1.145 23 Y CA 1.935 59.907 58.100 -0.215 0.000 1.148 23 Y CB -1.031 37.211 38.460 -0.364 0.000 0.981 23 Y HN 0.393 nan 8.280 nan 0.000 0.507 24 T N -3.789 110.517 114.554 -0.412 0.000 2.985 24 T HA -0.087 4.298 4.350 0.058 0.000 0.266 24 T C 1.621 176.123 174.700 -0.331 0.000 1.076 24 T CA 1.446 63.277 62.100 -0.449 0.000 1.135 24 T CB -0.885 67.790 68.868 -0.322 0.000 0.890 24 T HN 0.490 nan 8.240 nan 0.000 0.480 25 T N -1.690 112.694 114.554 -0.283 0.000 2.990 25 T HA 0.250 4.634 4.350 0.058 0.000 0.250 25 T C 0.981 175.570 174.700 -0.186 0.000 1.041 25 T CA 0.446 62.424 62.100 -0.203 0.000 1.010 25 T CB -0.486 68.277 68.868 -0.175 0.000 1.003 25 T HN 0.486 nan 8.240 nan 0.000 0.499 26 N N -0.014 118.552 118.700 -0.222 0.000 2.955 26 N HA -0.153 4.621 4.740 0.058 0.000 0.230 26 N C -0.385 174.938 175.510 -0.312 0.000 0.891 26 N CA 1.067 53.970 53.050 -0.245 0.000 1.002 26 N CB -1.342 37.025 38.487 -0.199 0.000 1.063 26 N HN 0.502 nan 8.380 nan 0.000 0.601 27 K N 0.237 120.531 120.400 -0.177 0.000 2.355 27 K HA 0.190 4.545 4.320 0.058 0.000 0.270 27 K C -0.218 176.303 176.600 -0.131 0.000 1.003 27 K CA 0.193 56.434 56.287 -0.076 0.000 0.957 27 K CB 0.293 32.884 32.500 0.152 0.000 0.939 27 K HN -0.028 nan 8.250 nan 0.000 0.482 28 F N 2.489 122.489 119.950 0.083 0.000 2.371 28 F HA 0.190 4.751 4.527 0.056 0.000 0.329 28 F C -1.229 174.434 175.800 -0.230 0.000 1.107 28 F CA -2.282 55.711 58.000 -0.012 0.000 1.137 28 F CB 0.528 39.504 39.000 -0.040 0.000 1.214 28 F HN 0.438 nan 8.300 nan 0.000 0.536 29 P HA -0.253 nan 4.420 nan 0.000 0.218 29 P C 1.634 178.510 177.300 -0.707 0.000 1.154 29 P CA 2.558 65.047 63.100 -1.018 0.000 0.872 29 P CB -0.071 31.368 31.700 -0.435 0.000 0.790 30 S N -0.574 114.971 115.700 -0.259 0.000 2.442 30 S HA -0.187 4.318 4.470 0.058 0.000 0.236 30 S C 1.440 176.004 174.600 -0.061 0.000 1.007 30 S CA 1.184 59.306 58.200 -0.130 0.000 0.965 30 S CB -1.112 62.049 63.200 -0.065 0.000 0.773 30 S HN 0.351 nan 8.310 nan 0.000 0.504 31 E N -0.140 120.051 120.200 -0.015 0.000 2.474 31 E HA 0.176 4.561 4.350 0.058 0.000 0.195 31 E C -0.511 176.204 176.600 0.192 0.000 1.039 31 E CA -0.421 56.034 56.400 0.092 0.000 0.881 31 E CB -0.082 29.700 29.700 0.137 0.000 0.970 31 E HN 0.673 nan 8.360 nan 0.000 0.486 32 Y N 1.275 121.597 120.300 0.036 0.000 2.610 32 Y HA 0.038 4.621 4.550 0.056 0.000 0.332 32 Y C 0.505 176.421 175.900 0.026 0.000 1.201 32 Y CA -0.742 57.372 58.100 0.024 0.000 1.465 32 Y CB 0.728 39.202 38.460 0.024 0.000 1.283 32 Y HN -0.152 nan 8.280 nan 0.000 0.563 33 V N 6.427 126.445 119.914 0.172 0.000 2.348 33 V HA 0.120 4.275 4.120 0.058 0.000 0.270 33 V C -1.834 174.313 176.094 0.088 0.000 1.037 33 V CA -1.948 60.415 62.300 0.104 0.000 0.872 33 V CB 0.397 32.261 31.823 0.068 0.000 1.002 33 V HN 0.651 nan 8.190 nan 0.000 0.464 34 P HA 0.043 nan 4.420 nan 0.000 0.263 34 P C -0.104 177.218 177.300 0.037 0.000 1.168 34 P CA 0.658 63.799 63.100 0.067 0.000 0.759 34 P CB 0.309 32.039 31.700 0.051 0.000 0.782 35 T N 0.467 115.037 114.554 0.026 0.000 2.908 35 T HA 0.393 4.777 4.350 0.058 0.000 0.290 35 T C 0.777 175.432 174.700 -0.075 0.000 1.034 35 T CA -0.629 61.476 62.100 0.008 0.000 1.010 35 T CB 1.016 69.924 68.868 0.068 0.000 1.068 35 T HN 0.117 nan 8.240 nan 0.000 0.481 36 V N 1.185 120.963 119.914 -0.228 0.000 3.650 36 V HA 0.523 4.677 4.120 0.058 0.000 0.271 36 V C 0.019 175.789 176.094 -0.539 0.000 1.281 36 V CA 0.125 62.176 62.300 -0.416 0.000 1.120 36 V CB -1.023 30.454 31.823 -0.577 0.000 0.856 36 V HN 0.592 nan 8.190 nan 0.000 0.443 37 F N 0.582 120.491 119.950 -0.069 0.000 2.509 37 F HA 0.784 5.345 4.527 0.058 0.000 0.334 37 F C 0.292 175.987 175.800 -0.175 0.000 1.060 37 F CA -1.015 56.915 58.000 -0.117 0.000 0.997 37 F CB 0.791 39.706 39.000 -0.143 0.000 1.271 37 F HN -0.081 nan 8.300 nan 0.000 0.488 38 D N -0.007 120.388 120.400 -0.009 0.000 2.414 38 D HA 0.405 5.080 4.640 0.058 0.000 0.241 38 D C -0.962 175.081 176.300 -0.427 0.000 1.008 38 D CA -0.142 53.753 54.000 -0.175 0.000 1.001 38 D CB 1.069 41.829 40.800 -0.066 0.000 1.277 38 D HN 0.422 nan 8.370 nan 0.000 0.538 39 N N -0.566 117.799 118.700 -0.559 0.000 5.131 39 N HA -0.203 4.571 4.740 0.058 0.000 0.362 39 N C -1.591 173.314 175.510 -1.008 0.000 1.524 39 N CA 0.500 53.199 53.050 -0.586 0.000 2.717 39 N CB -0.742 37.456 38.487 -0.481 0.000 0.499 39 N HN 0.393 nan 8.380 nan 0.000 0.748 40 Y N -1.239 118.929 120.300 -0.220 0.000 2.544 40 Y HA 0.684 5.268 4.550 0.056 0.000 0.342 40 Y C -0.186 175.598 175.900 -0.194 0.000 1.062 40 Y CA -0.873 57.115 58.100 -0.186 0.000 1.023 40 Y CB 1.903 40.266 38.460 -0.161 0.000 1.308 40 Y HN 0.784 nan 8.280 nan 0.000 0.457 41 A N 1.942 124.747 122.820 -0.026 0.000 2.335 41 A HA 0.783 5.138 4.320 0.058 0.000 0.304 41 A C -1.770 175.780 177.584 -0.057 0.000 1.118 41 A CA -0.779 51.223 52.037 -0.058 0.000 0.757 41 A CB 1.353 20.302 19.000 -0.086 0.000 1.188 41 A HN 0.687 nan 8.150 nan 0.000 0.460 42 V N 2.430 122.309 119.914 -0.058 0.000 2.789 42 V HA 0.728 4.883 4.120 0.058 0.000 0.311 42 V C -0.200 175.866 176.094 -0.045 0.000 1.073 42 V CA -0.233 62.007 62.300 -0.099 0.000 0.921 42 V CB 2.386 34.084 31.823 -0.207 0.000 1.009 42 V HN 0.920 nan 8.190 nan 0.000 0.426 43 T N 5.531 120.053 114.554 -0.054 0.000 2.856 43 T HA 0.649 5.034 4.350 0.058 0.000 0.292 43 T C -0.478 174.228 174.700 0.010 0.000 0.980 43 T CA -0.212 61.883 62.100 -0.009 0.000 1.091 43 T CB 1.218 70.070 68.868 -0.025 0.000 0.936 43 T HN 0.661 nan 8.240 nan 0.000 0.503 44 V N 3.873 123.840 119.914 0.088 0.000 2.789 44 V HA 0.466 4.621 4.120 0.058 0.000 0.311 44 V C -0.397 175.796 176.094 0.165 0.000 1.073 44 V CA -1.030 61.349 62.300 0.131 0.000 0.921 44 V CB 2.210 34.150 31.823 0.195 0.000 1.009 44 V HN 0.764 nan 8.190 nan 0.000 0.426 45 M N 5.283 124.962 119.600 0.132 0.000 2.055 45 M HA 0.523 5.038 4.480 0.058 0.000 0.347 45 M C -1.218 175.177 176.300 0.159 0.000 1.123 45 M CA -0.226 55.150 55.300 0.126 0.000 1.035 45 M CB 0.881 33.520 32.600 0.064 0.000 1.484 45 M HN 0.364 nan 8.290 nan 0.000 0.428 46 I N 2.081 122.801 120.570 0.250 0.000 2.447 46 I HA 0.349 4.554 4.170 0.058 0.000 0.287 46 I C 1.062 177.306 176.117 0.212 0.000 1.023 46 I CA -0.315 61.111 61.300 0.210 0.000 1.083 46 I CB 1.252 39.344 38.000 0.153 0.000 1.245 46 I HN 0.941 nan 8.210 nan 0.000 0.434 47 G N 4.642 113.512 108.800 0.117 0.000 2.221 47 G HA2 -0.109 3.885 3.960 0.058 0.000 0.265 47 G HA3 -0.109 3.885 3.960 0.058 0.000 0.265 47 G C 1.032 175.976 174.900 0.074 0.000 1.041 47 G CA 0.686 45.841 45.100 0.091 0.000 0.807 47 G HN 1.656 nan 8.290 nan 0.000 0.502 48 G N -1.924 106.913 108.800 0.062 0.000 2.199 48 G HA2 -0.204 3.790 3.960 0.058 0.000 0.254 48 G HA3 -0.204 3.790 3.960 0.058 0.000 0.254 48 G C 0.098 175.002 174.900 0.007 0.000 0.982 48 G CA 0.979 46.097 45.100 0.030 0.000 0.632 48 G HN 1.034 nan 8.290 nan 0.000 0.529 49 E N 0.897 121.103 120.200 0.010 0.000 2.202 49 E HA 0.571 4.955 4.350 0.058 0.000 0.272 49 E C -2.675 173.826 176.600 -0.165 0.000 0.951 49 E CA -2.139 54.193 56.400 -0.112 0.000 0.813 49 E CB 2.001 31.578 29.700 -0.204 0.000 1.151 49 E HN 0.174 nan 8.360 nan 0.000 0.398 50 P HA 0.337 nan 4.420 nan 0.000 0.286 50 P C -1.137 175.916 177.300 -0.411 0.000 1.261 50 P CA -0.266 62.726 63.100 -0.181 0.000 0.821 50 P CB 0.426 32.052 31.700 -0.124 0.000 1.013 51 Y N -0.934 119.372 120.300 0.010 0.000 2.512 51 Y HA 0.443 5.029 4.550 0.058 0.000 0.348 51 Y C 0.494 176.400 175.900 0.010 0.000 0.990 51 Y CA -0.556 57.552 58.100 0.013 0.000 1.033 51 Y CB 1.703 40.178 38.460 0.024 0.000 1.259 51 Y HN 0.191 nan 8.280 nan 0.000 0.461 52 T N 1.287 115.936 114.554 0.158 0.000 2.744 52 T HA 0.463 4.848 4.350 0.058 0.000 0.291 52 T C -0.906 173.855 174.700 0.102 0.000 0.957 52 T CA -0.604 61.550 62.100 0.090 0.000 1.002 52 T CB 0.881 69.774 68.868 0.041 0.000 0.919 52 T HN 0.350 nan 8.240 nan 0.000 0.468 53 L N 3.955 125.226 121.223 0.079 0.000 2.265 53 L HA 0.670 5.045 4.340 0.058 0.000 0.289 53 L C 0.370 177.265 176.870 0.041 0.000 1.033 53 L CA -0.399 54.486 54.840 0.075 0.000 0.814 53 L CB 0.565 42.679 42.059 0.093 0.000 1.203 53 L HN 0.916 nan 8.230 nan 0.000 0.423 54 G N 6.378 115.213 108.800 0.059 0.000 2.329 54 G HA2 0.531 4.526 3.960 0.058 0.000 0.309 54 G HA3 0.531 4.526 3.960 0.058 0.000 0.309 54 G C -0.928 173.994 174.900 0.036 0.000 1.110 54 G CA -0.470 44.635 45.100 0.008 0.000 0.923 54 G HN 0.570 nan 8.290 nan 0.000 0.430 55 L N 2.812 123.988 121.223 -0.078 0.000 2.295 55 L HA 0.394 4.769 4.340 0.058 0.000 0.281 55 L C -0.744 176.086 176.870 -0.067 0.000 1.018 55 L CA -0.609 54.253 54.840 0.036 0.000 0.841 55 L CB 1.016 43.122 42.059 0.079 0.000 1.218 55 L HN 0.401 nan 8.230 nan 0.000 0.424 56 F N 1.476 121.457 119.950 0.051 0.000 2.404 56 F HA 0.239 4.799 4.527 0.056 0.000 0.358 56 F C 0.770 176.615 175.800 0.075 0.000 1.120 56 F CA -0.413 57.615 58.000 0.047 0.000 1.144 56 F CB 0.816 39.835 39.000 0.030 0.000 1.133 56 F HN 0.416 nan 8.300 nan 0.000 0.495 57 D N 1.871 122.388 120.400 0.194 0.000 2.329 57 D HA 0.410 5.085 4.640 0.058 0.000 0.246 57 D C -0.248 176.137 176.300 0.140 0.000 1.111 57 D CA 0.102 54.195 54.000 0.155 0.000 0.941 57 D CB 1.385 42.267 40.800 0.136 0.000 1.169 57 D HN 0.580 nan 8.370 nan 0.000 0.441 58 T N -1.543 113.067 114.554 0.093 0.000 2.883 58 T HA 0.738 5.122 4.350 0.058 0.000 0.301 58 T C -0.579 174.116 174.700 -0.008 0.000 1.158 58 T CA -1.023 61.118 62.100 0.068 0.000 1.007 58 T CB 1.225 70.176 68.868 0.138 0.000 1.186 58 T HN 0.371 nan 8.240 nan 0.000 0.499 59 A N 0.424 123.195 122.820 -0.083 0.000 2.401 59 A HA 0.644 4.999 4.320 0.058 0.000 0.259 59 A C 1.394 179.011 177.584 0.054 0.000 1.103 59 A CA -0.131 51.814 52.037 -0.154 0.000 0.789 59 A CB -0.118 18.482 19.000 -0.667 0.000 1.035 59 A HN 1.331 nan 8.150 nan 0.000 0.491 60 G N 1.017 109.881 108.800 0.107 0.000 2.880 60 G HA2 0.247 4.242 3.960 0.058 0.000 0.209 60 G HA3 0.247 4.242 3.960 0.058 0.000 0.209 60 G C 0.530 175.673 174.900 0.406 0.000 1.157 60 G CA 0.110 45.362 45.100 0.253 0.000 0.779 60 G HN 0.695 nan 8.290 nan 0.000 0.539 61 Q N 0.173 120.193 119.800 0.366 0.000 2.354 61 Q HA 0.325 4.699 4.340 0.058 0.000 0.244 61 Q C 1.102 177.306 176.000 0.341 0.000 0.969 61 Q CA -0.078 55.944 55.803 0.364 0.000 0.885 61 Q CB 1.180 30.167 28.738 0.414 0.000 1.241 61 Q HN 0.286 nan 8.270 nan 0.000 0.461 62 E N 0.788 121.094 120.200 0.176 0.000 2.204 62 E HA -0.185 4.200 4.350 0.058 0.000 0.195 62 E C 0.239 176.846 176.600 0.013 0.000 0.990 62 E CA 1.017 57.465 56.400 0.080 0.000 0.821 62 E CB 0.165 29.876 29.700 0.019 0.000 0.750 62 E HN 0.610 nan 8.360 nan 0.000 0.477 63 D N -0.482 119.866 120.400 -0.087 0.000 2.384 63 D HA -0.150 4.524 4.640 0.058 0.000 0.222 63 D C 0.352 176.302 176.300 -0.582 0.000 0.976 63 D CA 0.991 54.756 54.000 -0.392 0.000 0.915 63 D CB -0.073 40.364 40.800 -0.605 0.000 0.896 63 D HN 0.391 nan 8.370 nan 0.000 0.523 64 Y N -0.676 119.655 120.300 0.052 0.000 2.641 64 Y HA 0.197 4.775 4.550 0.046 0.000 0.248 64 Y C 1.106 177.029 175.900 0.038 0.000 1.170 64 Y CA -0.580 57.549 58.100 0.048 0.000 1.201 64 Y CB 0.404 38.905 38.460 0.068 0.000 1.232 64 Y HN -0.219 nan 8.280 nan 0.000 0.537 65 D N 1.302 121.777 120.400 0.125 0.000 2.203 65 D HA -0.234 4.441 4.640 0.058 0.000 0.199 65 D C 2.365 178.683 176.300 0.029 0.000 0.997 65 D CA 1.785 55.829 54.000 0.073 0.000 0.863 65 D CB 0.064 40.876 40.800 0.021 0.000 0.928 65 D HN 0.514 nan 8.370 nan 0.000 0.458 66 R N 0.470 120.983 120.500 0.022 0.000 2.062 66 R HA 0.085 4.460 4.340 0.058 0.000 0.226 66 R C 2.495 178.790 176.300 -0.009 0.000 1.125 66 R CA 1.061 57.162 56.100 0.002 0.000 0.966 66 R CB -1.371 28.927 30.300 -0.002 0.000 0.861 66 R HN 0.277 nan 8.270 nan 0.000 0.433 67 L N -0.411 120.829 121.223 0.029 0.000 2.209 67 L HA 0.119 4.494 4.340 0.058 0.000 0.207 67 L C 2.910 179.758 176.870 -0.036 0.000 1.094 67 L CA 0.914 55.767 54.840 0.022 0.000 0.790 67 L CB -0.321 41.795 42.059 0.094 0.000 0.932 67 L HN 0.342 nan 8.230 nan 0.000 0.447 68 R N 0.906 121.389 120.500 -0.028 0.000 2.096 68 R HA -0.177 4.198 4.340 0.058 0.000 0.240 68 R C -0.607 175.414 176.300 -0.465 0.000 1.139 68 R CA 1.904 57.951 56.100 -0.088 0.000 0.952 68 R CB -1.079 29.247 30.300 0.042 0.000 0.854 68 R HN 0.239 nan 8.270 nan 0.000 0.436 69 P HA -0.053 nan 4.420 nan 0.000 0.234 69 P C 0.798 177.671 177.300 -0.712 0.000 1.167 69 P CA 0.792 62.969 63.100 -1.537 0.000 0.763 69 P CB -0.013 30.861 31.700 -1.377 0.000 0.835 70 L N -0.218 120.806 121.223 -0.332 0.000 2.079 70 L HA -0.173 4.201 4.340 0.058 0.000 0.210 70 L C 2.160 178.993 176.870 -0.061 0.000 1.081 70 L CA 2.050 56.812 54.840 -0.131 0.000 0.752 70 L CB -1.051 40.973 42.059 -0.057 0.000 0.896 70 L HN 0.137 nan 8.230 nan 0.000 0.433 71 S N -1.948 113.739 115.700 -0.022 0.000 2.607 71 S HA -0.067 4.438 4.470 0.058 0.000 0.224 71 S C 1.571 176.255 174.600 0.139 0.000 0.969 71 S CA 0.046 58.268 58.200 0.037 0.000 0.927 71 S CB -0.337 62.918 63.200 0.091 0.000 0.772 71 S HN 0.311 nan 8.310 nan 0.000 0.533 72 Y N 2.050 122.308 120.300 -0.070 0.000 2.365 72 Y HA 0.321 4.903 4.550 0.053 0.000 0.293 72 Y C -1.732 174.171 175.900 0.006 0.000 1.119 72 Y CA -1.866 56.251 58.100 0.029 0.000 1.203 72 Y CB -1.950 36.540 38.460 0.050 0.000 1.026 72 Y HN 0.266 nan 8.280 nan 0.000 0.549 73 P HA 0.016 nan 4.420 nan 0.000 0.269 73 P C 0.249 177.535 177.300 -0.024 0.000 1.209 73 P CA 0.721 63.862 63.100 0.068 0.000 0.776 73 P CB 0.513 32.243 31.700 0.050 0.000 0.876 74 Q N -2.425 117.363 119.800 -0.020 0.000 2.342 74 Q HA -0.140 4.235 4.340 0.058 0.000 0.196 74 Q C -0.166 175.764 176.000 -0.116 0.000 0.629 74 Q CA 1.231 57.001 55.803 -0.056 0.000 1.365 74 Q CB -3.048 25.653 28.738 -0.061 0.000 1.406 74 Q HN 0.501 nan 8.270 nan 0.000 0.840 75 T N 2.103 116.551 114.554 -0.177 0.000 2.902 75 T HA 0.059 4.444 4.350 0.058 0.000 0.301 75 T C 1.068 175.637 174.700 -0.218 0.000 1.012 75 T CA 0.295 62.202 62.100 -0.323 0.000 1.151 75 T CB 0.437 68.903 68.868 -0.669 0.000 0.946 75 T HN 0.057 nan 8.240 nan 0.000 0.542 76 D N 1.246 121.529 120.400 -0.195 0.000 2.355 76 D HA 0.189 4.864 4.640 0.058 0.000 0.206 76 D C 0.461 176.697 176.300 -0.106 0.000 1.010 76 D CA 0.487 54.425 54.000 -0.105 0.000 0.875 76 D CB 0.736 41.498 40.800 -0.062 0.000 0.966 76 D HN 0.286 nan 8.370 nan 0.000 0.512 77 V N 0.086 119.879 119.914 -0.202 0.000 3.167 77 V HA 0.374 4.529 4.120 0.058 0.000 0.293 77 V C -2.018 173.915 176.094 -0.268 0.000 1.379 77 V CA -0.800 61.427 62.300 -0.122 0.000 1.019 77 V CB 2.252 34.050 31.823 -0.041 0.000 1.115 77 V HN -0.196 nan 8.190 nan 0.000 0.442 78 F N 4.869 124.848 119.950 0.048 0.000 2.522 78 F HA 0.787 5.350 4.527 0.060 0.000 0.324 78 F C -0.454 175.387 175.800 0.068 0.000 1.077 78 F CA -0.841 57.173 58.000 0.024 0.000 0.944 78 F CB 2.009 40.999 39.000 -0.016 0.000 1.175 78 F HN 0.240 nan 8.300 nan 0.000 0.468 79 L N 3.601 124.960 121.223 0.227 0.000 2.316 79 L HA 0.481 4.856 4.340 0.058 0.000 0.280 79 L C -0.682 176.253 176.870 0.108 0.000 1.006 79 L CA -0.727 54.189 54.840 0.126 0.000 0.836 79 L CB 1.339 43.406 42.059 0.014 0.000 1.221 79 L HN 0.249 nan 8.230 nan 0.000 0.418 80 V N 3.439 123.440 119.914 0.145 0.000 2.348 80 V HA 0.329 4.484 4.120 0.058 0.000 0.270 80 V C 0.050 176.207 176.094 0.105 0.000 1.037 80 V CA -0.476 61.865 62.300 0.069 0.000 0.872 80 V CB 1.026 32.917 31.823 0.112 0.000 1.002 80 V HN 0.795 nan 8.190 nan 0.000 0.464 81 C N 6.089 125.381 119.300 -0.014 0.000 2.366 81 C HA 0.883 5.377 4.460 0.058 0.000 0.345 81 C C -0.150 174.940 174.990 0.165 0.000 1.209 81 C CA -0.844 58.190 59.018 0.028 0.000 2.050 81 C CB 0.332 28.029 27.740 -0.071 0.000 2.359 81 C HN 0.871 nan 8.230 nan 0.000 0.527 82 F N -0.201 119.801 119.950 0.087 0.000 2.654 82 F HA 0.647 5.204 4.527 0.050 0.000 0.308 82 F C -0.499 175.381 175.800 0.133 0.000 1.108 82 F CA -0.708 57.379 58.000 0.145 0.000 0.957 82 F CB 0.955 40.120 39.000 0.274 0.000 1.309 82 F HN 0.420 nan 8.300 nan 0.000 0.446 83 S N 1.551 117.327 115.700 0.125 0.000 2.499 83 S HA 0.331 4.836 4.470 0.058 0.000 0.275 83 S C 1.094 175.757 174.600 0.105 0.000 1.257 83 S CA -0.201 58.001 58.200 0.003 0.000 1.050 83 S CB 1.066 64.309 63.200 0.073 0.000 0.937 83 S HN 1.311 nan 8.310 nan 0.000 0.490 84 V N 4.202 124.076 119.914 -0.065 0.000 2.867 84 V HA -0.035 4.119 4.120 0.058 0.000 0.260 84 V C 1.375 177.517 176.094 0.081 0.000 1.099 84 V CA 1.802 64.147 62.300 0.075 0.000 1.122 84 V CB -1.115 30.708 31.823 0.001 0.000 0.708 84 V HN 0.897 nan 8.190 nan 0.000 0.490 85 V N -2.349 117.604 119.914 0.065 0.000 3.444 85 V HA 0.477 4.632 4.120 0.058 0.000 0.308 85 V C 0.737 176.882 176.094 0.084 0.000 1.371 85 V CA 0.560 62.894 62.300 0.056 0.000 1.141 85 V CB -0.240 31.603 31.823 0.033 0.000 1.037 85 V HN 0.427 nan 8.190 nan 0.000 0.433 86 S N 1.224 117.007 115.700 0.140 0.000 2.542 86 S HA 0.556 5.061 4.470 0.058 0.000 0.245 86 S C -1.648 173.076 174.600 0.207 0.000 1.325 86 S CA -1.013 57.282 58.200 0.159 0.000 1.176 86 S CB 1.615 64.915 63.200 0.167 0.000 1.045 86 S HN 0.241 nan 8.310 nan 0.000 0.481 87 P HA -0.145 nan 4.420 nan 0.000 0.216 87 P C 1.682 179.096 177.300 0.190 0.000 1.153 87 P CA 1.369 64.564 63.100 0.157 0.000 0.858 87 P CB -0.003 31.753 31.700 0.095 0.000 0.789 88 S N -1.575 114.216 115.700 0.152 0.000 2.382 88 S HA -0.145 4.360 4.470 0.058 0.000 0.228 88 S C 2.133 176.845 174.600 0.188 0.000 1.027 88 S CA 1.525 59.808 58.200 0.139 0.000 0.991 88 S CB -1.518 61.748 63.200 0.111 0.000 0.823 88 S HN 0.032 nan 8.310 nan 0.000 0.469 89 S N 1.263 117.113 115.700 0.249 0.000 2.353 89 S HA -0.040 4.465 4.470 0.058 0.000 0.222 89 S C 1.384 176.192 174.600 0.348 0.000 1.035 89 S CA 1.372 59.775 58.200 0.337 0.000 1.025 89 S CB -0.639 62.800 63.200 0.397 0.000 0.902 89 S HN 0.533 nan 8.310 nan 0.000 0.440 90 F N 2.670 122.665 119.950 0.076 0.000 2.043 90 F HA -0.181 4.376 4.527 0.050 0.000 0.297 90 F C 2.786 178.496 175.800 -0.150 0.000 1.121 90 F CA 2.076 59.909 58.000 -0.279 0.000 1.199 90 F CB -1.252 37.555 39.000 -0.321 0.000 0.968 90 F HN 0.335 nan 8.300 nan 0.000 0.478 91 E N 0.078 120.264 120.200 -0.024 0.000 2.130 91 E HA -0.309 4.075 4.350 0.058 0.000 0.196 91 E C 1.826 178.367 176.600 -0.099 0.000 0.998 91 E CA 1.786 58.119 56.400 -0.112 0.000 0.806 91 E CB -1.520 28.172 29.700 -0.013 0.000 0.738 91 E HN 0.613 nan 8.360 nan 0.000 0.459 92 N N -0.286 118.422 118.700 0.013 0.000 2.364 92 N HA -0.081 4.694 4.740 0.058 0.000 0.183 92 N C 1.772 177.324 175.510 0.071 0.000 1.022 92 N CA 1.142 54.201 53.050 0.014 0.000 0.883 92 N CB -0.080 38.506 38.487 0.164 0.000 0.965 92 N HN 0.349 nan 8.380 nan 0.000 0.438 93 V N 0.858 120.851 119.914 0.133 0.000 2.255 93 V HA -0.286 3.868 4.120 0.058 0.000 0.247 93 V C 2.657 178.729 176.094 -0.037 0.000 1.051 93 V CA 2.537 64.912 62.300 0.124 0.000 1.018 93 V CB -0.984 30.788 31.823 -0.084 0.000 0.641 93 V HN 0.546 nan 8.190 nan 0.000 0.445 94 K N -0.633 119.671 120.400 -0.160 0.000 2.103 94 K HA -0.129 4.225 4.320 0.058 0.000 0.204 94 K C 1.992 178.511 176.600 -0.136 0.000 1.052 94 K CA 1.363 57.557 56.287 -0.154 0.000 0.945 94 K CB -0.444 31.940 32.500 -0.193 0.000 0.722 94 K HN 0.542 nan 8.250 nan 0.000 0.443 95 E N -0.294 119.816 120.200 -0.150 0.000 2.076 95 E HA -0.055 4.330 4.350 0.058 0.000 0.190 95 E C 1.865 178.334 176.600 -0.219 0.000 0.979 95 E CA 1.347 57.651 56.400 -0.159 0.000 0.807 95 E CB 0.307 29.922 29.700 -0.142 0.000 0.761 95 E HN 0.619 nan 8.360 nan 0.000 0.454 96 K N -1.154 119.046 120.400 -0.334 0.000 2.362 96 K HA 0.037 4.391 4.320 0.058 0.000 0.203 96 K C 1.885 178.200 176.600 -0.475 0.000 1.198 96 K CA -0.043 55.926 56.287 -0.529 0.000 0.908 96 K CB 0.036 31.995 32.500 -0.902 0.000 1.236 96 K HN -0.034 nan 8.250 nan 0.000 0.487 97 W N 1.050 122.304 121.300 -0.076 0.000 2.418 97 W HA -0.137 4.546 4.660 0.039 0.000 0.319 97 W C 2.146 178.535 176.519 -0.216 0.000 1.183 97 W CA 0.827 58.109 57.345 -0.105 0.000 1.327 97 W CB -0.664 28.755 29.460 -0.068 0.000 1.163 97 W HN -0.037 nan 8.180 nan 0.000 0.479 98 V N 1.521 121.405 119.914 -0.050 0.000 2.343 98 V HA -0.171 3.984 4.120 0.058 0.000 0.247 98 V C -0.697 175.261 176.094 -0.226 0.000 1.051 98 V CA 1.849 63.963 62.300 -0.311 0.000 1.036 98 V CB -1.826 29.760 31.823 -0.395 0.000 0.654 98 V HN -0.107 nan 8.190 nan 0.000 0.451 99 P HA -0.236 nan 4.420 nan 0.000 0.216 99 P C 1.787 179.034 177.300 -0.089 0.000 1.157 99 P CA 2.476 65.506 63.100 -0.116 0.000 0.880 99 P CB -0.140 31.490 31.700 -0.117 0.000 0.791 100 E N -0.142 120.025 120.200 -0.055 0.000 2.106 100 E HA -0.167 4.217 4.350 0.058 0.000 0.192 100 E C 1.896 178.572 176.600 0.128 0.000 0.984 100 E CA 1.108 57.546 56.400 0.064 0.000 0.806 100 E CB -0.459 29.315 29.700 0.123 0.000 0.750 100 E HN 0.280 nan 8.360 nan 0.000 0.458 101 I N -0.974 119.534 120.570 -0.103 0.000 2.584 101 I HA -0.058 4.147 4.170 0.058 0.000 0.255 101 I C 2.503 178.472 176.117 -0.247 0.000 1.145 101 I CA 1.292 62.358 61.300 -0.389 0.000 1.462 101 I CB -0.665 36.724 38.000 -1.018 0.000 1.102 101 I HN -0.001 nan 8.210 nan 0.000 0.433 102 T N -1.335 113.098 114.554 -0.200 0.000 2.867 102 T HA -0.177 4.208 4.350 0.058 0.000 0.268 102 T C 2.180 176.857 174.700 -0.039 0.000 1.057 102 T CA 1.904 63.947 62.100 -0.095 0.000 1.136 102 T CB -1.561 67.256 68.868 -0.085 0.000 0.874 102 T HN 0.680 nan 8.240 nan 0.000 0.466 103 H N 0.390 119.431 119.070 -0.048 0.000 2.389 103 H HA 0.002 4.592 4.556 0.058 0.000 0.299 103 H C 2.320 177.573 175.328 -0.125 0.000 1.081 103 H CA 1.701 57.692 56.048 -0.096 0.000 1.345 103 H CB -1.073 28.602 29.762 -0.145 0.000 1.393 103 H HN 0.699 nan 8.280 nan 0.000 0.520 104 H N -1.765 117.340 119.070 0.058 0.000 2.486 104 H HA 0.144 4.733 4.556 0.056 0.000 0.287 104 H C 0.202 175.603 175.328 0.122 0.000 1.010 104 H CA 0.999 57.121 56.048 0.122 0.000 1.324 104 H CB 0.303 30.232 29.762 0.278 0.000 1.446 104 H HN 0.592 nan 8.280 nan 0.000 0.537 105 C N 2.446 121.873 119.300 0.211 0.000 3.188 105 C HA 0.219 4.714 4.460 0.058 0.000 0.230 105 C C -1.310 173.756 174.990 0.128 0.000 1.239 105 C CA -1.239 57.896 59.018 0.195 0.000 1.494 105 C CB 0.975 28.911 27.740 0.327 0.000 1.798 105 C HN 0.246 nan 8.230 nan 0.000 0.458 106 P HA -0.185 nan 4.420 nan 0.000 0.216 106 P C 1.553 178.906 177.300 0.088 0.000 1.154 106 P CA 1.621 64.761 63.100 0.066 0.000 0.865 106 P CB 0.318 32.048 31.700 0.050 0.000 0.789 107 K N -1.840 118.619 120.400 0.099 0.000 2.413 107 K HA 0.172 4.526 4.320 0.058 0.000 0.204 107 K C 0.254 176.929 176.600 0.126 0.000 1.041 107 K CA 0.050 56.397 56.287 0.100 0.000 1.082 107 K CB -0.586 31.955 32.500 0.069 0.000 0.871 107 K HN 0.143 nan 8.250 nan 0.000 0.535 108 T N 4.190 118.846 114.554 0.169 0.000 2.870 108 T HA 0.251 4.635 4.350 0.058 0.000 0.300 108 T C -2.447 172.419 174.700 0.276 0.000 0.989 108 T CA -0.811 61.411 62.100 0.204 0.000 1.139 108 T CB 1.076 70.111 68.868 0.279 0.000 0.920 108 T HN 0.250 nan 8.240 nan 0.000 0.537 109 P HA 0.419 nan 4.420 nan 0.000 0.272 109 P C -0.839 176.659 177.300 0.331 0.000 1.230 109 P CA -0.438 62.765 63.100 0.171 0.000 0.788 109 P CB 0.310 32.037 31.700 0.045 0.000 0.949 110 F N -1.254 118.753 119.950 0.095 0.000 2.641 110 F HA 0.635 5.199 4.527 0.061 0.000 0.308 110 F C -1.927 173.911 175.800 0.065 0.000 1.105 110 F CA -1.428 56.639 58.000 0.111 0.000 0.964 110 F CB 0.507 39.589 39.000 0.136 0.000 1.294 110 F HN -0.072 nan 8.300 nan 0.000 0.442 111 L N 2.875 124.162 121.223 0.107 0.000 2.352 111 L HA 0.579 4.954 4.340 0.058 0.000 0.269 111 L C -0.666 176.325 176.870 0.201 0.000 1.034 111 L CA -0.829 54.022 54.840 0.018 0.000 0.806 111 L CB 1.394 43.430 42.059 -0.039 0.000 1.244 111 L HN 0.708 nan 8.230 nan 0.000 0.447 112 L N 1.862 123.208 121.223 0.205 0.000 2.264 112 L HA 0.529 4.904 4.340 0.058 0.000 0.289 112 L C -0.759 176.256 176.870 0.241 0.000 1.044 112 L CA 0.048 55.109 54.840 0.367 0.000 0.807 112 L CB 1.325 43.693 42.059 0.515 0.000 1.192 112 L HN 0.257 nan 8.230 nan 0.000 0.425 113 V N 4.192 124.208 119.914 0.171 0.000 2.409 113 V HA 0.646 4.801 4.120 0.058 0.000 0.291 113 V C 0.538 176.520 176.094 -0.187 0.000 1.020 113 V CA -0.682 61.559 62.300 -0.099 0.000 0.848 113 V CB 1.344 33.065 31.823 -0.171 0.000 0.990 113 V HN 0.839 nan 8.190 nan 0.000 0.430 114 G N 2.799 111.373 108.800 -0.376 0.000 2.332 114 G HA2 0.613 4.607 3.960 0.058 0.000 0.310 114 G HA3 0.613 4.607 3.960 0.058 0.000 0.310 114 G C 0.011 174.651 174.900 -0.433 0.000 1.123 114 G CA -0.123 44.576 45.100 -0.668 0.000 0.873 114 G HN 0.778 nan 8.290 nan 0.000 0.460 115 T N -0.478 113.828 114.554 -0.415 0.000 2.950 115 T HA 0.511 4.896 4.350 0.058 0.000 0.288 115 T C 0.237 174.854 174.700 -0.138 0.000 1.035 115 T CA -0.509 61.462 62.100 -0.215 0.000 1.028 115 T CB 1.574 70.352 68.868 -0.149 0.000 1.109 115 T HN 0.700 nan 8.240 nan 0.000 0.514 116 Q N 0.036 119.791 119.800 -0.076 0.000 2.487 116 Q HA -0.170 4.204 4.340 0.058 0.000 0.279 116 Q C 1.124 177.103 176.000 -0.035 0.000 1.228 116 Q CA 0.704 56.484 55.803 -0.038 0.000 0.873 116 Q CB -1.899 26.826 28.738 -0.021 0.000 1.260 116 Q HN 0.866 nan 8.270 nan 0.000 0.471 117 I N -1.999 118.544 120.570 -0.044 0.000 2.567 117 I HA -0.203 4.001 4.170 0.058 0.000 0.257 117 I C 1.805 177.914 176.117 -0.013 0.000 1.184 117 I CA 1.768 63.051 61.300 -0.029 0.000 1.451 117 I CB -0.431 37.550 38.000 -0.031 0.000 1.089 117 I HN 0.231 nan 8.210 nan 0.000 0.441 118 D N 2.208 122.602 120.400 -0.010 0.000 2.309 118 D HA -0.198 4.477 4.640 0.058 0.000 0.212 118 D C 1.918 178.215 176.300 -0.005 0.000 0.968 118 D CA 1.054 55.051 54.000 -0.005 0.000 0.882 118 D CB -0.399 40.400 40.800 -0.002 0.000 0.918 118 D HN 0.515 nan 8.370 nan 0.000 0.503 119 L N -0.226 120.994 121.223 -0.005 0.000 2.591 119 L HA 0.161 4.536 4.340 0.058 0.000 0.228 119 L C 2.561 179.431 176.870 0.000 0.000 1.133 119 L CA -0.150 54.689 54.840 -0.001 0.000 0.880 119 L CB -0.083 41.977 42.059 0.003 0.000 1.033 119 L HN -0.145 nan 8.230 nan 0.000 0.450 120 R N 0.319 120.818 120.500 -0.001 0.000 2.193 120 R HA -0.115 4.260 4.340 0.058 0.000 0.229 120 R C 0.826 177.126 176.300 -0.000 0.000 1.110 120 R CA 1.077 57.177 56.100 0.000 0.000 0.988 120 R CB 0.016 30.317 30.300 0.001 0.000 0.871 120 R HN 0.443 nan 8.270 nan 0.000 0.458 121 D N -0.244 120.155 120.400 -0.002 0.000 2.379 121 D HA -0.038 4.637 4.640 0.058 0.000 0.208 121 D C -0.103 176.195 176.300 -0.003 0.000 1.065 121 D CA 0.127 54.126 54.000 -0.003 0.000 0.848 121 D CB 0.018 40.815 40.800 -0.004 0.000 0.949 121 D HN 0.079 nan 8.370 nan 0.000 0.509 122 D N 1.501 121.899 120.400 -0.003 0.000 2.401 122 D HA 0.032 4.706 4.640 0.058 0.000 0.254 122 D C -1.541 174.758 176.300 -0.001 0.000 1.192 122 D CA -1.551 52.447 54.000 -0.003 0.000 0.885 122 D CB 1.883 42.682 40.800 -0.002 0.000 1.147 122 D HN -0.168 nan 8.370 nan 0.000 0.478 123 P HA -0.165 nan 4.420 nan 0.000 0.215 123 P C 1.345 178.646 177.300 0.002 0.000 1.157 123 P CA 0.940 64.040 63.100 -0.001 0.000 0.868 123 P CB 0.089 31.787 31.700 -0.002 0.000 0.788 124 S N -1.716 113.985 115.700 0.002 0.000 2.382 124 S HA -0.134 4.371 4.470 0.058 0.000 0.228 124 S C 1.830 176.435 174.600 0.007 0.000 1.027 124 S CA 2.050 60.253 58.200 0.004 0.000 0.991 124 S CB -1.294 61.908 63.200 0.004 0.000 0.823 124 S HN 0.133 nan 8.310 nan 0.000 0.469 125 T N 2.647 117.205 114.554 0.007 0.000 2.701 125 T HA 0.065 4.449 4.350 0.058 0.000 0.263 125 T C 1.745 176.452 174.700 0.011 0.000 1.040 125 T CA 1.453 63.559 62.100 0.011 0.000 1.147 125 T CB -0.491 68.384 68.868 0.011 0.000 0.865 125 T HN 0.404 nan 8.240 nan 0.000 0.426 126 I N 1.852 122.427 120.570 0.007 0.000 2.181 126 I HA -0.300 3.905 4.170 0.058 0.000 0.247 126 I C 3.197 179.318 176.117 0.007 0.000 1.081 126 I CA 2.140 63.443 61.300 0.006 0.000 1.340 126 I CB -0.722 37.279 38.000 0.003 0.000 1.036 126 I HN 0.428 nan 8.210 nan 0.000 0.417 127 E N 1.258 121.462 120.200 0.007 0.000 2.072 127 E HA -0.260 4.125 4.350 0.058 0.000 0.190 127 E C 2.165 178.771 176.600 0.009 0.000 0.982 127 E CA 1.400 57.804 56.400 0.007 0.000 0.803 127 E CB -0.568 29.135 29.700 0.006 0.000 0.755 127 E HN 0.546 nan 8.360 nan 0.000 0.453 128 K N -0.164 120.243 120.400 0.012 0.000 2.074 128 K HA -0.112 4.243 4.320 0.058 0.000 0.209 128 K C 2.311 178.921 176.600 0.016 0.000 1.048 128 K CA 1.577 57.873 56.287 0.015 0.000 0.926 128 K CB -0.339 32.172 32.500 0.018 0.000 0.713 128 K HN 0.402 nan 8.250 nan 0.000 0.444 129 L N 0.309 121.542 121.223 0.016 0.000 2.093 129 L HA -0.115 4.259 4.340 0.058 0.000 0.208 129 L C 2.668 179.546 176.870 0.013 0.000 1.085 129 L CA 1.014 55.864 54.840 0.017 0.000 0.755 129 L CB -0.492 41.577 42.059 0.016 0.000 0.904 129 L HN 0.302 nan 8.230 nan 0.000 0.435 130 A N 0.685 123.511 122.820 0.010 0.000 1.877 130 A HA -0.259 4.096 4.320 0.058 0.000 0.216 130 A C 2.597 180.187 177.584 0.009 0.000 1.186 130 A CA 2.336 54.377 52.037 0.008 0.000 0.620 130 A CB -0.776 18.228 19.000 0.006 0.000 0.822 130 A HN 0.344 nan 8.150 nan 0.000 0.443 131 K N -0.059 120.346 120.400 0.010 0.000 2.442 131 K HA -0.088 4.267 4.320 0.058 0.000 0.199 131 K C 1.321 177.927 176.600 0.011 0.000 1.044 131 K CA 1.629 57.922 56.287 0.010 0.000 0.941 131 K CB -1.025 31.482 32.500 0.010 0.000 0.759 131 K HN 0.738 nan 8.250 nan 0.000 0.472 132 N N -0.828 117.880 118.700 0.013 0.000 2.204 132 N HA 0.059 4.833 4.740 0.058 0.000 0.219 132 N C -0.339 175.179 175.510 0.014 0.000 1.151 132 N CA 0.732 53.791 53.050 0.015 0.000 0.867 132 N CB 0.295 38.793 38.487 0.019 0.000 1.043 132 N HN 0.415 nan 8.380 nan 0.000 0.516 133 K N 0.715 121.121 120.400 0.011 0.000 3.619 133 K HA -0.223 4.131 4.320 0.058 0.000 0.275 133 K C -0.548 176.058 176.600 0.010 0.000 0.993 133 K CA 1.397 57.689 56.287 0.009 0.000 0.787 133 K CB -2.566 29.939 32.500 0.008 0.000 1.431 133 K HN 0.608 nan 8.250 nan 0.000 0.451 134 Q N -1.445 118.361 119.800 0.010 0.000 2.501 134 Q HA 0.824 5.199 4.340 0.058 0.000 0.288 134 Q C -0.266 175.736 176.000 0.003 0.000 1.051 134 Q CA -0.290 55.518 55.803 0.009 0.000 0.788 134 Q CB 2.183 30.931 28.738 0.016 0.000 1.469 134 Q HN 1.017 nan 8.270 nan 0.000 0.416 135 K N 0.645 121.043 120.400 -0.004 0.000 2.477 135 K HA 0.714 5.069 4.320 0.058 0.000 0.255 135 K C -2.948 173.641 176.600 -0.019 0.000 0.952 135 K CA -1.737 54.544 56.287 -0.010 0.000 0.826 135 K CB 0.626 33.118 32.500 -0.015 0.000 1.331 135 K HN 0.367 nan 8.250 nan 0.000 0.437 136 P HA 0.140 nan 4.420 nan 0.000 0.265 136 P C -0.073 177.195 177.300 -0.053 0.000 1.193 136 P CA -0.555 62.535 63.100 -0.017 0.000 0.765 136 P CB 0.028 31.725 31.700 -0.006 0.000 0.823 137 I N 2.071 122.585 120.570 -0.094 0.000 2.919 137 I HA -0.047 4.158 4.170 0.058 0.000 0.303 137 I C 1.345 177.396 176.117 -0.111 0.000 1.221 137 I CA 0.744 61.917 61.300 -0.212 0.000 1.444 137 I CB -0.963 36.803 38.000 -0.390 0.000 1.331 137 I HN 0.407 nan 8.210 nan 0.000 0.572 138 T N 3.716 118.193 114.554 -0.127 0.000 2.934 138 T HA 0.403 4.787 4.350 0.058 0.000 0.283 138 T C -1.831 172.825 174.700 -0.073 0.000 1.005 138 T CA -1.869 60.194 62.100 -0.062 0.000 1.041 138 T CB 1.806 70.645 68.868 -0.048 0.000 1.042 138 T HN 0.300 nan 8.240 nan 0.000 0.505 139 P HA -0.101 nan 4.420 nan 0.000 0.216 139 P C 1.063 178.320 177.300 -0.073 0.000 1.150 139 P CA 1.148 64.275 63.100 0.046 0.000 0.843 139 P CB 0.088 31.872 31.700 0.139 0.000 0.787 140 E N -1.453 118.721 120.200 -0.044 0.000 2.072 140 E HA -0.127 4.258 4.350 0.058 0.000 0.190 140 E C 2.141 178.702 176.600 -0.064 0.000 0.982 140 E CA 1.628 58.005 56.400 -0.038 0.000 0.803 140 E CB -1.413 28.277 29.700 -0.016 0.000 0.755 140 E HN 0.201 nan 8.360 nan 0.000 0.453 141 T N -0.467 114.036 114.554 -0.084 0.000 2.915 141 T HA -0.035 4.350 4.350 0.058 0.000 0.269 141 T C 1.819 176.496 174.700 -0.039 0.000 1.071 141 T CA 1.258 63.322 62.100 -0.059 0.000 1.132 141 T CB -0.194 68.623 68.868 -0.085 0.000 0.878 141 T HN 0.185 nan 8.240 nan 0.000 0.479 142 A N 0.792 123.485 122.820 -0.212 0.000 1.897 142 A HA 0.060 4.415 4.320 0.058 0.000 0.215 142 A C 2.159 179.562 177.584 -0.302 0.000 1.181 142 A CA 1.654 53.486 52.037 -0.343 0.000 0.620 142 A CB -0.676 17.638 19.000 -1.144 0.000 0.821 142 A HN 0.636 nan 8.150 nan 0.000 0.443 143 E N -0.231 119.819 120.200 -0.250 0.000 2.085 143 E HA -0.242 4.143 4.350 0.058 0.000 0.194 143 E C 2.015 178.612 176.600 -0.005 0.000 0.994 143 E CA 1.713 58.087 56.400 -0.043 0.000 0.801 143 E CB -0.097 29.613 29.700 0.016 0.000 0.743 143 E HN 0.603 nan 8.360 nan 0.000 0.453 144 K N 1.099 121.493 120.400 -0.010 0.000 2.001 144 K HA -0.184 4.171 4.320 0.058 0.000 0.214 144 K C 1.989 178.596 176.600 0.011 0.000 1.050 144 K CA 1.420 57.712 56.287 0.007 0.000 0.934 144 K CB -0.618 31.890 32.500 0.013 0.000 0.718 144 K HN 0.131 nan 8.250 nan 0.000 0.443 145 L N 0.122 121.357 121.223 0.019 0.000 2.013 145 L HA -0.255 4.120 4.340 0.058 0.000 0.212 145 L C 2.367 179.245 176.870 0.012 0.000 1.073 145 L CA 1.852 56.679 54.840 -0.022 0.000 0.753 145 L CB -0.779 41.224 42.059 -0.093 0.000 0.890 145 L HN 0.505 nan 8.230 nan 0.000 0.432 146 A N 0.917 123.768 122.820 0.051 0.000 1.873 146 A HA -0.283 4.072 4.320 0.058 0.000 0.218 146 A C 2.175 179.779 177.584 0.033 0.000 1.193 146 A CA 2.282 54.367 52.037 0.080 0.000 0.629 146 A CB -0.654 18.417 19.000 0.118 0.000 0.826 146 A HN 0.660 nan 8.150 nan 0.000 0.447 147 R N -0.819 119.693 120.500 0.020 0.000 2.090 147 R HA -0.063 4.311 4.340 0.058 0.000 0.228 147 R C 1.305 177.613 176.300 0.012 0.000 1.110 147 R CA 1.342 57.445 56.100 0.006 0.000 0.973 147 R CB -0.750 29.552 30.300 0.005 0.000 0.869 147 R HN 0.314 nan 8.270 nan 0.000 0.440 148 D N 1.624 122.032 120.400 0.014 0.000 2.104 148 D HA -0.125 4.550 4.640 0.058 0.000 0.194 148 D C 1.971 178.289 176.300 0.030 0.000 0.994 148 D CA 1.206 55.213 54.000 0.011 0.000 0.830 148 D CB -0.132 40.665 40.800 -0.005 0.000 0.959 148 D HN 0.221 nan 8.370 nan 0.000 0.452 149 L N -0.639 120.617 121.223 0.056 0.000 2.492 149 L HA 0.030 4.405 4.340 0.058 0.000 0.223 149 L C 1.084 178.074 176.870 0.200 0.000 1.132 149 L CA 0.567 55.483 54.840 0.127 0.000 0.850 149 L CB -0.419 41.741 42.059 0.168 0.000 0.966 149 L HN 0.154 nan 8.230 nan 0.000 0.454 150 K N 0.005 120.456 120.400 0.085 0.000 3.241 150 K HA -0.019 4.336 4.320 0.058 0.000 0.270 150 K C 0.079 176.539 176.600 -0.232 0.000 1.118 150 K CA 0.615 56.901 56.287 -0.001 0.000 0.792 150 K CB -2.788 29.743 32.500 0.052 0.000 1.283 150 K HN 0.431 nan 8.250 nan 0.000 0.480 151 A N 0.177 122.749 122.820 -0.414 0.000 2.302 151 A HA 0.754 5.109 4.320 0.058 0.000 0.285 151 A C 1.787 179.099 177.584 -0.454 0.000 1.105 151 A CA 0.119 51.566 52.037 -0.983 0.000 0.816 151 A CB 1.215 19.824 19.000 -0.652 0.000 1.067 151 A HN 1.239 nan 8.150 nan 0.000 0.489 152 V N 1.016 120.677 119.914 -0.422 0.000 2.282 152 V HA -0.167 3.987 4.120 0.058 0.000 0.249 152 V C 1.102 177.119 176.094 -0.127 0.000 1.057 152 V CA 2.673 64.850 62.300 -0.204 0.000 1.032 152 V CB -1.331 30.399 31.823 -0.154 0.000 0.645 152 V HN 1.082 nan 8.190 nan 0.000 0.447 153 K N -2.167 118.167 120.400 -0.109 0.000 2.755 153 K HA 0.325 4.679 4.320 0.058 0.000 0.294 153 K C -1.496 175.146 176.600 0.071 0.000 1.060 153 K CA -0.865 55.415 56.287 -0.012 0.000 0.845 153 K CB 1.194 33.688 32.500 -0.010 0.000 1.539 153 K HN -0.109 nan 8.250 nan 0.000 0.379 154 Y N 1.424 121.724 120.300 -0.001 0.000 2.341 154 Y HA 0.558 5.141 4.550 0.055 0.000 0.337 154 Y C -0.957 174.946 175.900 0.004 0.000 1.014 154 Y CA -0.395 57.730 58.100 0.042 0.000 1.111 154 Y CB 1.618 40.138 38.460 0.100 0.000 1.194 154 Y HN 0.597 nan 8.280 nan 0.000 0.462 155 V N 3.069 122.589 119.914 -0.657 0.000 2.962 155 V HA 0.792 4.947 4.120 0.058 0.000 0.313 155 V C -1.270 174.295 176.094 -0.882 0.000 1.099 155 V CA -1.031 60.889 62.300 -0.634 0.000 0.971 155 V CB 1.770 33.378 31.823 -0.359 0.000 1.028 155 V HN 0.878 nan 8.190 nan 0.000 0.430 156 E N 1.678 121.519 120.200 -0.598 0.000 2.408 156 E HA 0.872 5.256 4.350 0.058 0.000 0.275 156 E C -0.885 175.563 176.600 -0.253 0.000 0.935 156 E CA -0.723 55.411 56.400 -0.443 0.000 0.775 156 E CB 2.337 31.843 29.700 -0.323 0.000 1.277 156 E HN 1.478 nan 8.360 nan 0.000 0.455 157 C N -0.648 118.534 119.300 -0.196 0.000 3.295 157 C HA 0.870 5.365 4.460 0.058 0.000 0.341 157 C C -1.012 173.932 174.990 -0.078 0.000 1.418 157 C CA -0.717 58.228 59.018 -0.123 0.000 1.240 157 C CB 1.160 28.820 27.740 -0.134 0.000 1.562 157 C HN 0.720 nan 8.230 nan 0.000 0.457 158 S N -0.241 115.443 115.700 -0.028 0.000 2.605 158 S HA 0.655 5.159 4.470 0.058 0.000 0.308 158 S C 0.707 175.334 174.600 0.045 0.000 1.113 158 S CA 0.303 58.505 58.200 0.003 0.000 1.049 158 S CB 1.467 64.677 63.200 0.016 0.000 1.001 158 S HN 2.032 nan 8.310 nan 0.000 0.480 159 A N 4.407 127.258 122.820 0.052 0.000 1.969 159 A HA 0.030 4.385 4.320 0.058 0.000 0.218 159 A C 1.830 179.496 177.584 0.137 0.000 1.169 159 A CA 1.286 53.380 52.037 0.095 0.000 0.635 159 A CB -0.583 18.477 19.000 0.101 0.000 0.810 159 A HN 0.861 nan 8.150 nan 0.000 0.445 160 L N 0.130 121.418 121.223 0.108 0.000 2.109 160 L HA -0.049 4.325 4.340 0.058 0.000 0.207 160 L C 2.400 179.388 176.870 0.195 0.000 1.086 160 L CA 2.751 57.664 54.840 0.122 0.000 0.760 160 L CB -0.471 41.609 42.059 0.036 0.000 0.910 160 L HN 0.494 nan 8.230 nan 0.000 0.437 161 T N -5.377 109.271 114.554 0.156 0.000 3.001 161 T HA 0.126 4.510 4.350 0.058 0.000 0.251 161 T C 0.999 175.857 174.700 0.263 0.000 1.040 161 T CA 0.384 62.585 62.100 0.168 0.000 0.985 161 T CB 0.106 69.014 68.868 0.067 0.000 1.011 161 T HN 0.438 nan 8.240 nan 0.000 0.509 162 Q N 0.309 120.232 119.800 0.204 0.000 2.416 162 Q HA -0.142 4.232 4.340 0.058 0.000 0.235 162 Q C -0.746 175.309 176.000 0.093 0.000 0.773 162 Q CA 0.695 56.581 55.803 0.137 0.000 1.286 162 Q CB -1.127 27.683 28.738 0.119 0.000 1.556 162 Q HN 0.610 nan 8.270 nan 0.000 0.650 163 K N 0.133 120.577 120.400 0.072 0.000 2.379 163 K HA 0.280 4.634 4.320 0.058 0.000 0.284 163 K C 1.199 177.801 176.600 0.003 0.000 1.044 163 K CA 0.836 57.145 56.287 0.037 0.000 0.974 163 K CB 0.883 33.399 32.500 0.026 0.000 0.962 163 K HN 0.388 nan 8.250 nan 0.000 0.474 164 G N 1.983 110.777 108.800 -0.009 0.000 2.253 164 G HA2 -0.285 3.709 3.960 0.058 0.000 0.251 164 G HA3 -0.285 3.709 3.960 0.058 0.000 0.251 164 G C 0.726 175.588 174.900 -0.064 0.000 0.998 164 G CA 0.196 45.264 45.100 -0.055 0.000 0.621 164 G HN 0.536 nan 8.290 nan 0.000 0.524 165 L N 1.388 122.609 121.223 -0.003 0.000 1.989 165 L HA 0.099 4.474 4.340 0.058 0.000 0.211 165 L C 2.769 179.683 176.870 0.074 0.000 1.071 165 L CA 3.279 58.145 54.840 0.044 0.000 0.749 165 L CB -0.627 41.521 42.059 0.148 0.000 0.890 165 L HN 0.512 nan 8.230 nan 0.000 0.431 166 K N -0.706 119.777 120.400 0.138 0.000 2.032 166 K HA -0.255 4.100 4.320 0.058 0.000 0.209 166 K C 2.102 178.736 176.600 0.057 0.000 1.048 166 K CA 1.934 58.335 56.287 0.190 0.000 0.927 166 K CB -0.421 32.177 32.500 0.162 0.000 0.712 166 K HN 0.523 nan 8.250 nan 0.000 0.441 167 N N 0.121 118.813 118.700 -0.014 0.000 2.149 167 N HA -0.167 4.608 4.740 0.058 0.000 0.188 167 N C 1.739 177.156 175.510 -0.154 0.000 1.019 167 N CA 1.332 54.343 53.050 -0.065 0.000 0.857 167 N CB 0.062 38.506 38.487 -0.072 0.000 0.997 167 N HN 0.060 nan 8.380 nan 0.000 0.426 168 V N 0.579 120.331 119.914 -0.271 0.000 2.287 168 V HA -0.227 3.928 4.120 0.058 0.000 0.248 168 V C 1.704 177.479 176.094 -0.532 0.000 1.053 168 V CA 1.761 63.773 62.300 -0.480 0.000 1.027 168 V CB -0.689 30.687 31.823 -0.745 0.000 0.646 168 V HN 0.284 nan 8.190 nan 0.000 0.447 169 F N -0.273 119.471 119.950 -0.343 0.000 2.512 169 F HA 0.002 4.563 4.527 0.057 0.000 0.296 169 F C 2.157 177.851 175.800 -0.178 0.000 1.110 169 F CA 0.770 58.557 58.000 -0.354 0.000 1.446 169 F CB -0.481 38.060 39.000 -0.765 0.000 1.092 169 F HN 0.174 nan 8.300 nan 0.000 0.554 170 D N 0.451 120.857 120.400 0.009 0.000 2.084 170 D HA -0.142 4.532 4.640 0.058 0.000 0.194 170 D C 2.142 178.417 176.300 -0.043 0.000 0.990 170 D CA 1.200 55.206 54.000 0.010 0.000 0.826 170 D CB -0.241 40.569 40.800 0.017 0.000 0.971 170 D HN 0.191 nan 8.370 nan 0.000 0.453 171 E N 0.687 120.838 120.200 -0.082 0.000 2.110 171 E HA -0.117 4.268 4.350 0.058 0.000 0.193 171 E C 2.063 178.606 176.600 -0.094 0.000 0.988 171 E CA 0.735 57.079 56.400 -0.093 0.000 0.804 171 E CB -0.226 29.403 29.700 -0.118 0.000 0.745 171 E HN 0.207 nan 8.360 nan 0.000 0.458 172 A N 1.059 123.816 122.820 -0.104 0.000 1.933 172 A HA -0.156 4.198 4.320 0.058 0.000 0.218 172 A C 2.305 179.853 177.584 -0.060 0.000 1.175 172 A CA 1.141 53.134 52.037 -0.073 0.000 0.628 172 A CB -0.563 18.406 19.000 -0.052 0.000 0.814 172 A HN 0.170 nan 8.150 nan 0.000 0.444 173 I N -0.468 120.062 120.570 -0.066 0.000 2.233 173 I HA -0.209 3.996 4.170 0.058 0.000 0.243 173 I C 2.354 178.375 176.117 -0.160 0.000 1.093 173 I CA 0.851 62.072 61.300 -0.132 0.000 1.380 173 I CB -0.341 37.553 38.000 -0.175 0.000 1.067 173 I HN 0.275 nan 8.210 nan 0.000 0.413 174 L N 0.694 121.844 121.223 -0.121 0.000 2.013 174 L HA -0.274 4.101 4.340 0.058 0.000 0.212 174 L C 2.858 179.679 176.870 -0.082 0.000 1.073 174 L CA 1.650 56.431 54.840 -0.098 0.000 0.753 174 L CB -0.832 41.187 42.059 -0.067 0.000 0.890 174 L HN 0.284 nan 8.230 nan 0.000 0.432 175 A N -0.164 122.611 122.820 -0.075 0.000 1.933 175 A HA -0.102 4.253 4.320 0.058 0.000 0.218 175 A C 2.373 179.925 177.584 -0.053 0.000 1.175 175 A CA 1.577 53.576 52.037 -0.062 0.000 0.628 175 A CB -0.606 18.356 19.000 -0.064 0.000 0.814 175 A HN 0.415 nan 8.150 nan 0.000 0.444 176 A N -1.212 121.570 122.820 -0.063 0.000 2.235 176 A HA 0.438 4.792 4.320 0.058 0.000 0.208 176 A C 0.982 178.530 177.584 -0.060 0.000 1.172 176 A CA 0.199 52.202 52.037 -0.056 0.000 0.786 176 A CB -0.337 18.624 19.000 -0.064 0.000 0.804 176 A HN 0.442 nan 8.150 nan 0.000 0.479 177 L N 0.000 121.179 121.223 -0.074 0.000 2.949 177 L HA 0.000 4.375 4.340 0.058 0.000 0.249 177 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 177 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502