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 1ywc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 c N 1.463 120.046 118.600 -0.028 0.000 2.466 2 c HA 0.702 5.273 4.570 0.001 0.000 0.379 2 c C 1.860 175.977 174.090 0.045 0.000 1.251 2 c CA 0.579 56.912 56.329 0.008 0.000 2.263 2 c CB 0.710 43.237 42.510 0.028 0.000 2.511 2 c HN 1.142 nan 8.230 nan 0.000 0.573 3 T N -2.143 112.445 114.554 0.057 0.000 3.041 3 T HA 0.187 4.538 4.350 0.001 0.000 0.276 3 T C 0.039 174.765 174.700 0.043 0.000 0.948 3 T CA -0.069 62.060 62.100 0.049 0.000 0.885 3 T CB 0.099 68.992 68.868 0.042 0.000 1.175 3 T HN 0.525 nan 8.240 nan 0.000 0.529 4 K N 2.851 123.276 120.400 0.041 0.000 2.244 4 K HA 0.468 4.789 4.320 0.001 0.000 0.260 4 K C -1.064 175.455 176.600 -0.135 0.000 0.951 4 K CA -0.631 55.637 56.287 -0.031 0.000 0.826 4 K CB 1.593 34.082 32.500 -0.018 0.000 1.108 4 K HN 0.099 nan 8.250 nan 0.000 0.433 5 N N 1.882 120.520 118.700 -0.104 0.000 2.645 5 N HA 0.161 4.902 4.740 0.001 0.000 0.233 5 N C -0.950 174.462 175.510 -0.164 0.000 1.058 5 N CA -0.255 52.722 53.050 -0.122 0.000 0.942 5 N CB 0.442 38.896 38.487 -0.055 0.000 1.210 5 N HN 0.597 nan 8.380 nan 0.000 0.512 6 A N 3.877 126.509 122.820 -0.314 0.000 2.462 6 A HA 0.317 4.638 4.320 0.001 0.000 0.243 6 A C 0.225 177.731 177.584 -0.129 0.000 1.076 6 A CA -0.247 51.648 52.037 -0.237 0.000 0.773 6 A CB 0.122 18.896 19.000 -0.377 0.000 1.010 6 A HN 0.602 nan 8.150 nan 0.000 0.493 7 I N 1.962 122.489 120.570 -0.071 0.000 2.331 7 I HA 0.359 4.530 4.170 0.001 0.000 0.292 7 I C 1.020 177.096 176.117 -0.067 0.000 0.998 7 I CA -0.255 61.010 61.300 -0.058 0.000 1.267 7 I CB 0.473 38.455 38.000 -0.030 0.000 1.386 7 I HN 0.734 nan 8.210 nan 0.000 0.476 8 A N 6.233 128.997 122.820 -0.093 0.000 2.386 8 A HA 0.128 4.449 4.320 0.001 0.000 0.248 8 A C 0.503 178.051 177.584 -0.060 0.000 1.082 8 A CA -0.297 51.659 52.037 -0.134 0.000 0.789 8 A CB 0.168 19.061 19.000 -0.178 0.000 1.025 8 A HN 0.792 nan 8.150 nan 0.000 0.490 9 Q N 0.740 120.503 119.800 -0.060 0.000 2.283 9 Q HA 0.052 4.393 4.340 0.001 0.000 0.301 9 Q C -0.363 175.694 176.000 0.095 0.000 1.063 9 Q CA 0.410 56.244 55.803 0.051 0.000 0.952 9 Q CB 0.213 29.014 28.738 0.105 0.000 1.166 9 Q HN 0.712 nan 8.270 nan 0.000 0.381 10 T N 3.416 118.023 114.554 0.088 0.000 2.867 10 T HA 0.249 4.600 4.350 0.001 0.000 0.297 10 T C 0.883 175.654 174.700 0.117 0.000 0.989 10 T CA 0.791 62.943 62.100 0.088 0.000 1.159 10 T CB 0.387 69.294 68.868 0.066 0.000 0.928 10 T HN 0.940 nan 8.240 nan 0.000 0.538 11 G N 3.009 111.881 108.800 0.120 0.000 2.143 11 G HA2 -0.258 3.703 3.960 0.001 0.000 0.248 11 G HA3 -0.258 3.703 3.960 0.001 0.000 0.248 11 G C 0.092 175.083 174.900 0.153 0.000 0.991 11 G CA -0.256 44.912 45.100 0.114 0.000 0.689 11 G HN 0.774 nan 8.290 nan 0.000 0.522 12 F N 1.579 121.556 119.950 0.045 0.000 2.623 12 F HA 0.335 4.863 4.527 0.001 0.000 0.386 12 F C 0.499 176.353 175.800 0.091 0.000 1.068 12 F CA -0.567 57.465 58.000 0.053 0.000 1.265 12 F CB 0.558 39.589 39.000 0.052 0.000 1.026 12 F HN 0.126 nan 8.300 nan 0.000 0.568 13 N N 6.293 124.640 118.700 -0.588 0.000 2.678 13 N HA 0.062 4.803 4.740 0.001 0.000 0.231 13 N C 0.793 175.853 175.510 -0.750 0.000 1.038 13 N CA -0.250 52.525 53.050 -0.459 0.000 0.932 13 N CB 0.624 39.002 38.487 -0.183 0.000 1.176 13 N HN 0.827 nan 8.380 nan 0.000 0.511 14 K N 1.947 121.984 120.400 -0.605 0.000 2.057 14 K HA -0.100 4.221 4.320 0.001 0.000 0.207 14 K C 0.251 176.936 176.600 0.142 0.000 1.049 14 K CA 1.142 57.319 56.287 -0.184 0.000 0.931 14 K CB 0.124 32.742 32.500 0.198 0.000 0.714 14 K HN 0.144 nan 8.250 nan 0.000 0.440 15 D N 1.266 121.698 120.400 0.054 0.000 2.144 15 D HA -0.071 4.570 4.640 0.001 0.000 0.200 15 D C 1.737 178.092 176.300 0.092 0.000 0.978 15 D CA 1.101 55.160 54.000 0.098 0.000 0.833 15 D CB 0.029 40.857 40.800 0.046 0.000 0.961 15 D HN 0.313 nan 8.370 nan 0.000 0.470 16 K N -0.503 119.921 120.400 0.040 0.000 2.057 16 K HA -0.146 4.174 4.320 0.001 0.000 0.206 16 K C 2.124 178.790 176.600 0.110 0.000 1.050 16 K CA 0.679 56.995 56.287 0.048 0.000 0.935 16 K CB -0.188 32.329 32.500 0.028 0.000 0.715 16 K HN 0.193 nan 8.250 nan 0.000 0.439 17 Y N 0.328 120.654 120.300 0.044 0.000 2.163 17 Y HA -0.120 4.431 4.550 0.002 0.000 0.288 17 Y C 0.692 176.622 175.900 0.049 0.000 1.136 17 Y CA 1.274 59.456 58.100 0.137 0.000 1.147 17 Y CB 0.119 38.634 38.460 0.092 0.000 0.987 17 Y HN -0.140 nan 8.280 nan 0.000 0.509 18 F N 2.084 122.208 119.950 0.290 0.000 2.752 18 F HA 0.154 4.681 4.527 0.001 0.000 0.332 18 F C 0.846 176.675 175.800 0.048 0.000 1.188 18 F CA -0.431 57.666 58.000 0.162 0.000 1.296 18 F CB -0.603 38.501 39.000 0.173 0.000 1.526 18 F HN 0.238 nan 8.300 nan 0.000 0.576 19 N N -0.132 118.617 118.700 0.082 0.000 2.280 19 N HA 0.154 4.895 4.740 0.001 0.000 0.192 19 N C 1.503 177.001 175.510 -0.019 0.000 1.109 19 N CA 0.666 53.727 53.050 0.017 0.000 0.855 19 N CB 0.426 38.889 38.487 -0.040 0.000 0.974 19 N HN 0.444 nan 8.380 nan 0.000 0.482 20 G N -0.343 108.450 108.800 -0.012 0.000 2.175 20 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 20 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 20 G C -0.324 174.515 174.900 -0.101 0.000 0.982 20 G CA 0.290 45.370 45.100 -0.033 0.000 0.641 20 G HN 0.606 nan 8.290 nan 0.000 0.527 21 D N -0.386 119.900 120.400 -0.190 0.000 2.466 21 D HA 0.600 5.240 4.640 0.001 0.000 0.262 21 D C 0.648 176.729 176.300 -0.366 0.000 1.177 21 D CA -0.315 53.515 54.000 -0.283 0.000 1.035 21 D CB 1.486 42.073 40.800 -0.355 0.000 1.105 21 D HN 0.198 nan 8.370 nan 0.000 0.551 22 V N 1.191 120.845 119.914 -0.433 0.000 2.539 22 V HA 0.363 4.484 4.120 0.001 0.000 0.292 22 V C -0.606 175.071 176.094 -0.695 0.000 1.045 22 V CA -0.493 61.512 62.300 -0.492 0.000 0.945 22 V CB 1.211 32.728 31.823 -0.510 0.000 0.993 22 V HN 0.465 nan 8.190 nan 0.000 0.464 23 W N 3.004 124.010 121.300 -0.490 0.000 2.632 23 W HA 0.642 5.303 4.660 0.002 0.000 0.328 23 W C -0.938 175.271 176.519 -0.517 0.000 1.044 23 W CA -0.515 56.595 57.345 -0.392 0.000 1.225 23 W CB 1.392 30.731 29.460 -0.201 0.000 1.396 23 W HN 0.444 nan 8.180 nan 0.000 0.499 24 Y N 1.694 122.076 120.300 0.137 0.000 2.360 24 Y HA 0.456 5.007 4.550 0.001 0.000 0.337 24 Y C 0.339 176.318 175.900 0.133 0.000 1.039 24 Y CA -1.291 56.803 58.100 -0.009 0.000 1.109 24 Y CB 0.835 39.190 38.460 -0.175 0.000 1.201 24 Y HN -0.030 nan 8.280 nan 0.000 0.458 25 V N 2.915 122.996 119.914 0.278 0.000 2.479 25 V HA 0.023 4.144 4.120 0.001 0.000 0.281 25 V C 0.884 177.161 176.094 0.305 0.000 1.031 25 V CA 0.708 63.172 62.300 0.272 0.000 1.038 25 V CB 0.647 32.603 31.823 0.221 0.000 0.981 25 V HN 1.090 nan 8.190 nan 0.000 0.478 26 T N 0.252 114.984 114.554 0.298 0.000 3.023 26 T HA 0.220 4.570 4.350 0.001 0.000 0.249 26 T C 0.147 175.027 174.700 0.300 0.000 1.050 26 T CA 0.104 62.370 62.100 0.277 0.000 1.088 26 T CB 0.186 69.198 68.868 0.241 0.000 0.946 26 T HN 0.647 nan 8.240 nan 0.000 0.480 27 D N -0.039 120.576 120.400 0.360 0.000 2.736 27 D HA 0.551 5.191 4.640 0.001 0.000 0.223 27 D C -1.585 175.033 176.300 0.529 0.000 1.231 27 D CA -0.832 53.401 54.000 0.388 0.000 0.818 27 D CB 1.640 42.680 40.800 0.400 0.000 1.587 27 D HN 0.469 nan 8.370 nan 0.000 0.463 28 Y N 0.056 120.534 120.300 0.296 0.000 2.615 28 Y HA 0.829 5.379 4.550 0.001 0.000 0.341 28 Y C -2.221 173.516 175.900 -0.272 0.000 1.089 28 Y CA -1.491 56.679 58.100 0.117 0.000 1.049 28 Y CB 1.278 39.763 38.460 0.041 0.000 1.296 28 Y HN 0.401 nan 8.280 nan 0.000 0.470 29 L N 3.289 124.234 121.223 -0.463 0.000 2.482 29 L HA 0.474 4.815 4.340 0.001 0.000 0.269 29 L C -1.761 175.033 176.870 -0.126 0.000 0.967 29 L CA -0.296 54.157 54.840 -0.644 0.000 0.851 29 L CB 1.608 42.873 42.059 -1.323 0.000 1.242 29 L HN 0.865 nan 8.230 nan 0.000 0.404 30 D N 4.387 124.775 120.400 -0.019 0.000 2.233 30 D HA 0.271 4.911 4.640 0.001 0.000 0.240 30 D C 0.901 177.189 176.300 -0.019 0.000 1.074 30 D CA -0.253 53.752 54.000 0.009 0.000 0.838 30 D CB 1.646 42.469 40.800 0.040 0.000 1.124 30 D HN 0.663 nan 8.370 nan 0.000 0.475 31 L N 2.159 123.384 121.223 0.003 0.000 2.376 31 L HA 0.054 4.395 4.340 0.001 0.000 0.219 31 L C 1.038 177.904 176.870 -0.007 0.000 1.133 31 L CA 0.680 55.530 54.840 0.016 0.000 0.816 31 L CB -0.019 42.080 42.059 0.067 0.000 0.933 31 L HN 0.333 nan 8.230 nan 0.000 0.449 32 E N 1.558 121.745 120.200 -0.022 0.000 2.227 32 E HA 0.193 4.544 4.350 0.001 0.000 0.282 32 E C -2.160 174.424 176.600 -0.027 0.000 1.015 32 E CA -2.324 54.059 56.400 -0.027 0.000 0.823 32 E CB 1.170 30.845 29.700 -0.042 0.000 1.081 32 E HN -0.080 nan 8.360 nan 0.000 0.396 33 P HA -0.113 nan 4.420 nan 0.000 0.261 33 P C -0.736 176.550 177.300 -0.024 0.000 1.183 33 P CA 0.206 63.294 63.100 -0.022 0.000 0.761 33 P CB 0.287 31.976 31.700 -0.019 0.000 0.785 34 D N 2.099 122.488 120.400 -0.019 0.000 2.764 34 D HA -0.210 4.431 4.640 0.001 0.000 0.223 34 D C 0.327 176.606 176.300 -0.034 0.000 1.207 34 D CA 0.718 54.707 54.000 -0.018 0.000 0.614 34 D CB -1.088 39.703 40.800 -0.015 0.000 1.007 34 D HN 0.420 nan 8.370 nan 0.000 0.407 35 D N -0.500 119.872 120.400 -0.046 0.000 2.219 35 D HA -0.043 4.597 4.640 0.001 0.000 0.205 35 D C 1.157 177.393 176.300 -0.107 0.000 0.970 35 D CA 1.022 54.978 54.000 -0.074 0.000 0.851 35 D CB 0.407 41.156 40.800 -0.085 0.000 0.943 35 D HN 0.513 nan 8.370 nan 0.000 0.488 36 V N -3.334 116.516 119.914 -0.107 0.000 2.962 36 V HA 0.632 4.753 4.120 0.001 0.000 0.313 36 V C -2.825 173.203 176.094 -0.110 0.000 1.099 36 V CA -2.310 59.874 62.300 -0.194 0.000 0.971 36 V CB 1.918 33.533 31.823 -0.347 0.000 1.028 36 V HN -0.313 nan 8.190 nan 0.000 0.430 37 P HA 0.334 nan 4.420 nan 0.000 0.270 37 P C 0.207 177.565 177.300 0.097 0.000 1.223 37 P CA -0.229 62.883 63.100 0.019 0.000 0.785 37 P CB 0.568 32.334 31.700 0.110 0.000 0.923 38 K N 0.640 121.108 120.400 0.114 0.000 2.217 38 K HA -0.041 4.280 4.320 0.001 0.000 0.202 38 K C 0.306 177.022 176.600 0.194 0.000 1.051 38 K CA 1.069 57.449 56.287 0.154 0.000 0.952 38 K CB -0.007 32.538 32.500 0.075 0.000 0.736 38 K HN 0.363 nan 8.250 nan 0.000 0.453 39 R N 0.149 120.744 120.500 0.158 0.000 2.310 39 R HA 0.359 4.699 4.340 0.001 0.000 0.324 39 R C -1.368 175.039 176.300 0.179 0.000 0.955 39 R CA -0.483 55.700 56.100 0.139 0.000 0.830 39 R CB 0.950 31.282 30.300 0.054 0.000 1.154 39 R HN -0.026 nan 8.270 nan 0.000 0.458 40 Y N 0.567 120.871 120.300 0.008 0.000 2.624 40 Y HA 0.429 4.980 4.550 0.002 0.000 0.334 40 Y C -1.308 174.580 175.900 -0.021 0.000 1.155 40 Y CA -0.818 57.234 58.100 -0.081 0.000 1.046 40 Y CB 1.719 40.073 38.460 -0.177 0.000 1.316 40 Y HN 0.591 nan 8.280 nan 0.000 0.457 41 c N 3.080 121.544 118.600 -0.227 0.000 2.441 41 c HA 1.001 5.572 4.570 0.001 0.000 0.318 41 c C -0.564 173.519 174.090 -0.013 0.000 1.222 41 c CA -0.491 55.830 56.329 -0.014 0.000 1.474 41 c CB 0.376 42.913 42.510 0.045 0.000 2.125 41 c HN 0.825 nan 8.230 nan 0.000 0.479 42 A N 1.978 124.897 122.820 0.165 0.000 2.594 42 A HA 1.028 5.349 4.320 0.001 0.000 0.295 42 A C -1.036 176.684 177.584 0.226 0.000 1.071 42 A CA 0.011 52.064 52.037 0.026 0.000 0.685 42 A CB 1.386 20.244 19.000 -0.237 0.000 1.285 42 A HN 1.845 nan 8.150 nan 0.000 0.405 43 A N 0.255 123.184 122.820 0.181 0.000 2.602 43 A HA 0.915 5.236 4.320 0.001 0.000 0.290 43 A C -1.238 176.382 177.584 0.059 0.000 1.114 43 A CA -0.049 52.044 52.037 0.094 0.000 0.683 43 A CB 1.025 20.026 19.000 0.003 0.000 1.281 43 A HN 2.343 nan 8.150 nan 0.000 0.416 44 L N -2.469 118.756 121.223 0.004 0.000 2.469 44 L HA 1.022 5.362 4.340 0.001 0.000 0.256 44 L C -0.389 176.484 176.870 0.005 0.000 1.006 44 L CA -0.924 53.945 54.840 0.050 0.000 0.832 44 L CB 1.828 43.933 42.059 0.077 0.000 1.421 44 L HN 1.312 nan 8.230 nan 0.000 0.410 45 A N 1.101 123.938 122.820 0.029 0.000 2.337 45 A HA 0.998 5.318 4.320 0.001 0.000 0.331 45 A C -0.456 177.166 177.584 0.062 0.000 1.137 45 A CA -0.111 51.925 52.037 -0.002 0.000 0.807 45 A CB 1.577 20.566 19.000 -0.019 0.000 1.250 45 A HN 1.441 nan 8.150 nan 0.000 0.468 46 A N 0.637 123.490 122.820 0.056 0.000 2.408 46 A HA 0.876 5.197 4.320 0.001 0.000 0.295 46 A C -0.142 177.572 177.584 0.217 0.000 1.040 46 A CA 0.144 52.281 52.037 0.168 0.000 0.707 46 A CB 1.274 20.288 19.000 0.024 0.000 1.235 46 A HN 2.393 nan 8.150 nan 0.000 0.418 47 G N -0.092 108.903 108.800 0.324 0.000 2.506 47 G HA2 0.569 4.529 3.960 0.001 0.000 0.292 47 G HA3 0.569 4.529 3.960 0.001 0.000 0.292 47 G C -1.025 173.958 174.900 0.139 0.000 1.425 47 G CA -0.352 44.882 45.100 0.222 0.000 0.788 47 G HN 0.719 nan 8.290 nan 0.000 0.490 48 T N 0.600 115.200 114.554 0.077 0.000 2.799 48 T HA 0.660 5.011 4.350 0.001 0.000 0.286 48 T C 0.097 174.806 174.700 0.016 0.000 0.973 48 T CA 0.333 62.441 62.100 0.014 0.000 1.035 48 T CB 1.378 70.246 68.868 -0.001 0.000 0.932 48 T HN 1.268 nan 8.240 nan 0.000 0.469 49 A N 2.350 125.173 122.820 0.006 0.000 2.340 49 A HA 0.626 4.946 4.320 0.001 0.000 0.297 49 A C 0.623 178.207 177.584 0.001 0.000 1.195 49 A CA -0.759 51.283 52.037 0.007 0.000 0.769 49 A CB 0.486 19.493 19.000 0.012 0.000 1.163 49 A HN 0.843 nan 8.150 nan 0.000 0.472 50 S N 1.343 117.043 115.700 0.000 0.000 3.631 50 S HA -0.130 4.341 4.470 0.001 0.000 0.366 50 S C 1.481 176.078 174.600 -0.005 0.000 0.993 50 S CA 1.806 60.006 58.200 -0.002 0.000 1.167 50 S CB -1.461 61.739 63.200 -0.001 0.000 0.909 50 S HN 2.780 nan 8.310 nan 0.000 0.478 51 G N -0.577 108.219 108.800 -0.007 0.000 2.205 51 G HA2 -0.311 3.650 3.960 0.001 0.000 0.261 51 G HA3 -0.311 3.650 3.960 0.001 0.000 0.261 51 G C -0.156 174.732 174.900 -0.021 0.000 0.980 51 G CA 0.647 45.740 45.100 -0.011 0.000 0.632 51 G HN 0.557 nan 8.290 nan 0.000 0.533 52 K N 0.065 120.451 120.400 -0.023 0.000 2.185 52 K HA 0.615 4.936 4.320 0.001 0.000 0.269 52 K C -0.242 176.324 176.600 -0.058 0.000 0.987 52 K CA -1.153 55.114 56.287 -0.033 0.000 0.865 52 K CB 2.230 34.719 32.500 -0.018 0.000 1.090 52 K HN 0.189 nan 8.250 nan 0.000 0.450 53 L N 3.641 124.800 121.223 -0.106 0.000 2.361 53 L HA 0.166 4.506 4.340 0.001 0.000 0.278 53 L C -0.440 176.348 176.870 -0.136 0.000 1.113 53 L CA 0.701 55.418 54.840 -0.206 0.000 0.849 53 L CB 0.133 41.978 42.059 -0.356 0.000 1.155 53 L HN 0.314 nan 8.230 nan 0.000 0.452 54 K N 4.685 125.052 120.400 -0.054 0.000 2.435 54 K HA 0.569 4.890 4.320 0.001 0.000 0.251 54 K C -1.101 175.573 176.600 0.123 0.000 0.954 54 K CA -0.669 55.639 56.287 0.035 0.000 0.820 54 K CB 2.226 34.755 32.500 0.049 0.000 1.292 54 K HN 0.552 nan 8.250 nan 0.000 0.436 55 E N 0.438 120.713 120.200 0.126 0.000 2.293 55 E HA 0.625 4.975 4.350 0.001 0.000 0.270 55 E C -1.289 175.404 176.600 0.156 0.000 0.879 55 E CA -1.014 55.474 56.400 0.146 0.000 0.756 55 E CB 2.445 32.217 29.700 0.120 0.000 1.208 55 E HN 0.614 nan 8.360 nan 0.000 0.428 56 A N 3.369 126.275 122.820 0.144 0.000 2.331 56 A HA 0.683 5.004 4.320 0.001 0.000 0.320 56 A C -0.948 176.751 177.584 0.190 0.000 1.138 56 A CA -0.569 51.573 52.037 0.176 0.000 0.790 56 A CB 0.519 19.609 19.000 0.150 0.000 1.206 56 A HN 0.509 nan 8.150 nan 0.000 0.470 57 L N 1.493 122.861 121.223 0.241 0.000 2.333 57 L HA 0.616 4.956 4.340 0.001 0.000 0.269 57 L C -0.921 176.119 176.870 0.284 0.000 1.010 57 L CA -0.871 54.092 54.840 0.206 0.000 0.818 57 L CB 1.845 44.002 42.059 0.164 0.000 1.306 57 L HN 0.783 nan 8.230 nan 0.000 0.430 58 Y N 0.746 121.034 120.300 -0.021 0.000 2.406 58 Y HA 0.529 5.080 4.550 0.001 0.000 0.340 58 Y C -1.156 174.569 175.900 -0.292 0.000 0.975 58 Y CA -0.650 57.292 58.100 -0.264 0.000 1.056 58 Y CB 1.348 39.658 38.460 -0.249 0.000 1.210 58 Y HN 0.518 nan 8.280 nan 0.000 0.448 59 H N 4.743 123.097 119.070 -1.193 0.000 2.572 59 H HA 0.507 5.064 4.556 0.001 0.000 0.359 59 H C -1.939 172.569 175.328 -1.367 0.000 1.134 59 H CA -0.714 54.664 56.048 -1.115 0.000 1.187 59 H CB 1.877 30.809 29.762 -1.383 0.000 1.597 59 H HN 0.607 nan 8.280 nan 0.000 0.524 60 Y N 1.812 121.427 120.300 -1.142 0.000 2.401 60 Y HA 0.217 4.767 4.550 0.001 0.000 0.330 60 Y C -1.683 173.598 175.900 -1.031 0.000 1.071 60 Y CA -0.995 56.552 58.100 -0.921 0.000 1.049 60 Y CB 1.546 39.587 38.460 -0.698 0.000 1.239 60 Y HN 0.636 nan 8.280 nan 0.000 0.437 61 D N 8.526 128.204 120.400 -1.203 0.000 2.313 61 D HA 0.270 4.911 4.640 0.001 0.000 0.239 61 D C -2.023 173.579 176.300 -1.164 0.000 1.142 61 D CA -2.229 51.166 54.000 -1.009 0.000 0.847 61 D CB 2.222 42.786 40.800 -0.395 0.000 1.082 61 D HN 0.411 nan 8.370 nan 0.000 0.480 62 P HA -0.048 nan 4.420 nan 0.000 0.233 62 P C 0.804 177.902 177.300 -0.336 0.000 1.167 62 P CA 0.446 63.117 63.100 -0.715 0.000 0.770 62 P CB 0.742 32.297 31.700 -0.241 0.000 0.837 63 K N -0.216 120.024 120.400 -0.267 0.000 2.121 63 K HA 0.045 4.366 4.320 0.001 0.000 0.203 63 K C 2.116 178.642 176.600 -0.124 0.000 1.041 63 K CA 1.860 58.066 56.287 -0.135 0.000 0.969 63 K CB -1.306 31.145 32.500 -0.082 0.000 0.799 63 K HN 0.217 nan 8.250 nan 0.000 0.456 64 T N -0.662 113.803 114.554 -0.148 0.000 3.067 64 T HA -0.035 4.316 4.350 0.001 0.000 0.261 64 T C 0.377 175.019 174.700 -0.096 0.000 1.110 64 T CA 0.405 62.449 62.100 -0.094 0.000 1.113 64 T CB 0.107 68.937 68.868 -0.063 0.000 0.917 64 T HN 0.044 nan 8.240 nan 0.000 0.499 65 Q N -0.028 119.655 119.800 -0.195 0.000 2.374 65 Q HA -0.151 4.190 4.340 0.001 0.000 0.218 65 Q C -0.286 175.695 176.000 -0.031 0.000 0.691 65 Q CA 1.198 56.946 55.803 -0.092 0.000 1.340 65 Q CB -2.657 26.126 28.738 0.076 0.000 1.498 65 Q HN 0.786 nan 8.270 nan 0.000 0.739 66 D N 0.178 120.534 120.400 -0.073 0.000 2.493 66 D HA 0.362 5.003 4.640 0.001 0.000 0.240 66 D C -0.214 176.093 176.300 0.011 0.000 1.142 66 D CA 1.217 55.231 54.000 0.023 0.000 0.872 66 D CB 0.596 41.436 40.800 0.067 0.000 1.173 66 D HN 0.157 nan 8.370 nan 0.000 0.467 67 T N 2.304 116.932 114.554 0.124 0.000 2.885 67 T HA 0.632 4.983 4.350 0.001 0.000 0.322 67 T C -1.793 172.995 174.700 0.147 0.000 1.387 67 T CA -0.701 61.381 62.100 -0.030 0.000 1.041 67 T CB 0.232 69.127 68.868 0.046 0.000 1.287 67 T HN 0.335 nan 8.240 nan 0.000 0.491 68 F N 0.843 120.714 119.950 -0.131 0.000 2.703 68 F HA 0.739 5.266 4.527 0.001 0.000 0.308 68 F C -2.202 173.555 175.800 -0.072 0.000 1.126 68 F CA -1.536 56.448 58.000 -0.027 0.000 0.959 68 F CB 0.596 39.578 39.000 -0.029 0.000 1.297 68 F HN 0.521 nan 8.300 nan 0.000 0.441 69 Y N 0.372 120.856 120.300 0.306 0.000 2.487 69 Y HA 0.659 5.209 4.550 0.001 0.000 0.337 69 Y C -0.740 175.330 175.900 0.283 0.000 1.076 69 Y CA -0.458 57.807 58.100 0.275 0.000 1.115 69 Y CB 2.058 40.660 38.460 0.236 0.000 1.235 69 Y HN 0.653 nan 8.280 nan 0.000 0.468 70 D N 0.198 120.853 120.400 0.426 0.000 2.645 70 D HA 0.666 5.306 4.640 0.001 0.000 0.228 70 D C -1.556 174.927 176.300 0.306 0.000 1.148 70 D CA -0.486 53.721 54.000 0.346 0.000 0.860 70 D CB 2.526 43.504 40.800 0.297 0.000 1.548 70 D HN 0.140 nan 8.370 nan 0.000 0.460 71 V N 1.055 121.136 119.914 0.278 0.000 2.656 71 V HA 0.687 4.807 4.120 0.001 0.000 0.307 71 V C -0.771 175.470 176.094 0.245 0.000 1.051 71 V CA -0.576 61.860 62.300 0.226 0.000 0.893 71 V CB 1.994 33.913 31.823 0.159 0.000 0.999 71 V HN 0.629 nan 8.190 nan 0.000 0.426 72 S N 3.044 118.876 115.700 0.220 0.000 2.557 72 S HA 0.526 4.997 4.470 0.001 0.000 0.291 72 S C -0.824 173.838 174.600 0.104 0.000 1.116 72 S CA -0.841 57.488 58.200 0.214 0.000 0.992 72 S CB 1.641 65.031 63.200 0.316 0.000 1.028 72 S HN 0.776 nan 8.310 nan 0.000 0.484 73 E N 1.852 122.090 120.200 0.063 0.000 2.146 73 E HA 0.399 4.750 4.350 0.001 0.000 0.282 73 E C -1.165 175.424 176.600 -0.017 0.000 0.989 73 E CA -0.667 55.742 56.400 0.015 0.000 0.799 73 E CB 0.843 30.551 29.700 0.013 0.000 1.088 73 E HN 0.237 nan 8.360 nan 0.000 0.397 74 L N 3.506 124.698 121.223 -0.051 0.000 2.295 74 L HA 0.194 4.535 4.340 0.001 0.000 0.285 74 L C -0.069 176.807 176.870 0.009 0.000 1.035 74 L CA -0.422 54.391 54.840 -0.045 0.000 0.806 74 L CB 1.146 43.114 42.059 -0.152 0.000 1.214 74 L HN 0.390 nan 8.230 nan 0.000 0.426 75 Q N 2.131 121.971 119.800 0.067 0.000 2.230 75 Q HA 0.494 4.835 4.340 0.001 0.000 0.253 75 Q C -0.789 175.320 176.000 0.182 0.000 0.919 75 Q CA -0.693 55.157 55.803 0.078 0.000 0.908 75 Q CB 2.281 31.029 28.738 0.017 0.000 1.245 75 Q HN 0.306 nan 8.270 nan 0.000 0.437 76 V N 3.313 123.313 119.914 0.143 0.000 2.432 76 V HA 0.080 4.201 4.120 0.001 0.000 0.275 76 V C 0.999 177.086 176.094 -0.011 0.000 1.043 76 V CA -0.177 62.190 62.300 0.112 0.000 0.925 76 V CB 1.112 33.003 31.823 0.113 0.000 0.985 76 V HN 0.685 nan 8.190 nan 0.000 0.466 77 E N 2.505 122.645 120.200 -0.100 0.000 2.201 77 E HA 0.142 4.492 4.350 0.001 0.000 0.193 77 E C 0.680 177.222 176.600 -0.097 0.000 0.957 77 E CA 0.775 57.122 56.400 -0.088 0.000 0.858 77 E CB 0.622 30.271 29.700 -0.085 0.000 0.816 77 E HN 0.823 nan 8.360 nan 0.000 0.475 78 S N -0.600 115.004 115.700 -0.161 0.000 2.655 78 S HA 0.337 4.807 4.470 0.001 0.000 0.266 78 S C -1.007 173.502 174.600 -0.152 0.000 1.149 78 S CA -1.025 57.109 58.200 -0.110 0.000 0.818 78 S CB 0.997 64.146 63.200 -0.084 0.000 1.130 78 S HN 0.033 nan 8.310 nan 0.000 0.476 79 L N 2.150 123.350 121.223 -0.037 0.000 2.462 79 L HA 0.561 4.902 4.340 0.001 0.000 0.272 79 L C 1.358 178.220 176.870 -0.014 0.000 1.166 79 L CA 2.228 57.112 54.840 0.072 0.000 0.880 79 L CB -0.346 41.813 42.059 0.167 0.000 1.142 79 L HN 1.707 nan 8.230 nan 0.000 0.473 80 G N 3.150 111.932 108.800 -0.030 0.000 2.159 80 G HA2 -0.274 3.686 3.960 0.001 0.000 0.256 80 G HA3 -0.274 3.686 3.960 0.001 0.000 0.256 80 G C 0.340 174.947 174.900 -0.489 0.000 0.977 80 G CA 0.435 45.291 45.100 -0.408 0.000 0.652 80 G HN 0.601 nan 8.290 nan 0.000 0.531 81 K N -0.346 119.582 120.400 -0.787 0.000 2.507 81 K HA 0.621 4.941 4.320 0.001 0.000 0.252 81 K C -1.291 174.840 176.600 -0.781 0.000 0.943 81 K CA -0.657 55.306 56.287 -0.540 0.000 0.808 81 K CB 1.612 33.950 32.500 -0.271 0.000 1.142 81 K HN 0.179 nan 8.250 nan 0.000 0.426 82 Y N -0.333 120.057 120.300 0.149 0.000 2.576 82 Y HA 0.410 4.961 4.550 0.002 0.000 0.346 82 Y C 0.072 176.045 175.900 0.122 0.000 1.018 82 Y CA -0.937 57.244 58.100 0.135 0.000 1.050 82 Y CB 2.470 41.045 38.460 0.192 0.000 1.280 82 Y HN 0.309 nan 8.280 nan 0.000 0.474 83 T N 1.801 116.470 114.554 0.192 0.000 2.812 83 T HA 0.765 5.116 4.350 0.001 0.000 0.282 83 T C -0.914 173.793 174.700 0.012 0.000 0.990 83 T CA -0.727 61.437 62.100 0.106 0.000 0.960 83 T CB 1.058 69.932 68.868 0.011 0.000 0.948 83 T HN 0.728 nan 8.240 nan 0.000 0.438 84 A N 4.202 126.953 122.820 -0.115 0.000 2.340 84 A HA 0.574 4.895 4.320 0.001 0.000 0.297 84 A C 0.446 178.002 177.584 -0.047 0.000 1.195 84 A CA -1.078 50.800 52.037 -0.266 0.000 0.769 84 A CB 0.358 18.799 19.000 -0.932 0.000 1.163 84 A HN 0.950 nan 8.150 nan 0.000 0.472 85 N N 1.055 119.764 118.700 0.016 0.000 2.297 85 N HA 0.447 5.188 4.740 0.001 0.000 0.232 85 N C -0.566 175.085 175.510 0.235 0.000 1.311 85 N CA 0.347 53.431 53.050 0.057 0.000 0.897 85 N CB 0.392 38.874 38.487 -0.007 0.000 1.137 85 N HN 0.624 nan 8.380 nan 0.000 0.449 86 F N -3.109 116.933 119.950 0.153 0.000 2.641 86 F HA 0.518 5.045 4.527 0.000 0.000 0.308 86 F C -1.405 174.479 175.800 0.140 0.000 1.105 86 F CA -1.315 56.802 58.000 0.196 0.000 0.964 86 F CB 1.473 40.654 39.000 0.303 0.000 1.294 86 F HN 0.538 nan 8.300 nan 0.000 0.442 87 K N 1.936 122.540 120.400 0.341 0.000 2.345 87 K HA 0.488 4.809 4.320 0.001 0.000 0.255 87 K C -1.402 175.380 176.600 0.304 0.000 0.934 87 K CA -1.020 55.410 56.287 0.239 0.000 0.801 87 K CB 2.822 35.404 32.500 0.137 0.000 1.137 87 K HN 0.807 nan 8.250 nan 0.000 0.424 88 K N 2.761 123.326 120.400 0.275 0.000 2.322 88 K HA 0.188 4.508 4.320 0.001 0.000 0.283 88 K C -0.389 176.332 176.600 0.201 0.000 1.042 88 K CA -0.591 55.846 56.287 0.249 0.000 0.958 88 K CB 0.844 33.455 32.500 0.185 0.000 0.984 88 K HN 0.628 nan 8.250 nan 0.000 0.473 89 V N 0.385 120.437 119.914 0.230 0.000 3.102 89 V HA 0.438 4.558 4.120 0.001 0.000 0.312 89 V C -0.681 175.537 176.094 0.207 0.000 1.135 89 V CA -1.148 61.258 62.300 0.177 0.000 1.022 89 V CB 1.619 33.527 31.823 0.141 0.000 1.056 89 V HN 0.939 nan 8.190 nan 0.000 0.436 90 D N 1.393 121.872 120.400 0.132 0.000 2.414 90 D HA 0.154 4.794 4.640 0.001 0.000 0.251 90 D C 1.082 177.361 176.300 -0.036 0.000 1.252 90 D CA 0.024 54.096 54.000 0.120 0.000 0.999 90 D CB 0.569 41.419 40.800 0.083 0.000 1.093 90 D HN 0.850 nan 8.370 nan 0.000 0.515 91 K N -0.758 119.551 120.400 -0.152 0.000 2.362 91 K HA -0.096 4.224 4.320 0.001 0.000 0.200 91 K C 0.445 176.860 176.600 -0.308 0.000 1.046 91 K CA 0.789 56.749 56.287 -0.545 0.000 0.952 91 K CB -0.295 31.967 32.500 -0.398 0.000 0.753 91 K HN 0.160 nan 8.250 nan 0.000 0.466 92 N N 0.456 119.071 118.700 -0.141 0.000 2.280 92 N HA 0.059 4.800 4.740 0.001 0.000 0.192 92 N C 0.636 176.114 175.510 -0.053 0.000 1.109 92 N CA 0.875 53.873 53.050 -0.085 0.000 0.855 92 N CB 1.124 39.583 38.487 -0.046 0.000 0.974 92 N HN 0.555 nan 8.380 nan 0.000 0.482 93 G N 0.714 109.487 108.800 -0.045 0.000 2.157 93 G HA2 -0.249 3.712 3.960 0.001 0.000 0.248 93 G HA3 -0.249 3.712 3.960 0.001 0.000 0.248 93 G C -0.162 174.751 174.900 0.023 0.000 0.979 93 G CA -0.434 44.665 45.100 -0.002 0.000 0.650 93 G HN 0.274 nan 8.290 nan 0.000 0.529 94 N N 0.421 119.135 118.700 0.023 0.000 2.520 94 N HA 0.339 5.080 4.740 0.001 0.000 0.273 94 N C 0.557 176.100 175.510 0.054 0.000 1.155 94 N CA -0.018 53.052 53.050 0.034 0.000 0.967 94 N CB 1.792 40.297 38.487 0.029 0.000 1.092 94 N HN 0.102 nan 8.380 nan 0.000 0.457 95 V N 3.210 123.155 119.914 0.052 0.000 2.521 95 V HA 0.022 4.143 4.120 0.001 0.000 0.286 95 V C 1.452 177.584 176.094 0.064 0.000 1.034 95 V CA 0.296 62.634 62.300 0.064 0.000 1.045 95 V CB 0.731 32.586 31.823 0.052 0.000 0.974 95 V HN 0.646 nan 8.190 nan 0.000 0.480 96 K N 3.217 123.665 120.400 0.081 0.000 2.287 96 K HA 0.288 4.608 4.320 0.001 0.000 0.199 96 K C -0.324 176.313 176.600 0.061 0.000 1.061 96 K CA 0.491 56.821 56.287 0.073 0.000 0.976 96 K CB 0.794 33.349 32.500 0.091 0.000 0.898 96 K HN 0.487 nan 8.250 nan 0.000 0.492 97 V N 1.681 121.639 119.914 0.074 0.000 2.488 97 V HA 0.371 4.491 4.120 0.001 0.000 0.293 97 V C -0.608 175.520 176.094 0.057 0.000 1.027 97 V CA -1.243 61.092 62.300 0.058 0.000 0.862 97 V CB 1.292 33.153 31.823 0.063 0.000 1.008 97 V HN 0.228 nan 8.190 nan 0.000 0.428 98 A N 4.181 127.019 122.820 0.030 0.000 2.406 98 A HA 0.583 4.904 4.320 0.001 0.000 0.243 98 A C 0.388 177.964 177.584 -0.013 0.000 1.082 98 A CA -0.157 51.891 52.037 0.018 0.000 0.786 98 A CB 0.402 19.406 19.000 0.006 0.000 1.029 98 A HN 0.832 nan 8.150 nan 0.000 0.495 99 V N 1.130 121.032 119.914 -0.019 0.000 2.752 99 V HA 0.284 4.404 4.120 0.001 0.000 0.306 99 V C 0.912 176.959 176.094 -0.079 0.000 1.099 99 V CA 1.414 63.673 62.300 -0.068 0.000 1.240 99 V CB 0.607 32.407 31.823 -0.038 0.000 0.887 99 V HN 1.066 nan 8.190 nan 0.000 0.499 100 T N 3.147 117.627 114.554 -0.124 0.000 2.932 100 T HA 0.558 4.909 4.350 0.001 0.000 0.318 100 T C 0.225 174.873 174.700 -0.087 0.000 1.265 100 T CA 0.029 62.077 62.100 -0.087 0.000 1.036 100 T CB 1.537 70.362 68.868 -0.071 0.000 1.209 100 T HN 0.920 nan 8.240 nan 0.000 0.484 101 A N 2.106 124.894 122.820 -0.052 0.000 2.281 101 A HA 0.439 4.760 4.320 0.001 0.000 0.231 101 A C 1.585 179.173 177.584 0.006 0.000 1.317 101 A CA 0.797 52.811 52.037 -0.039 0.000 0.959 101 A CB -0.853 18.120 19.000 -0.046 0.000 0.900 101 A HN 0.990 nan 8.150 nan 0.000 0.497 102 G N -0.953 107.859 108.800 0.020 0.000 2.833 102 G HA2 0.105 4.066 3.960 0.001 0.000 0.214 102 G HA3 0.105 4.066 3.960 0.001 0.000 0.214 102 G C 0.087 175.054 174.900 0.112 0.000 1.075 102 G CA -0.251 44.898 45.100 0.081 0.000 0.799 102 G HN 0.387 nan 8.290 nan 0.000 0.541 103 N N 0.907 119.588 118.700 -0.031 0.000 2.589 103 N HA 0.491 5.231 4.740 0.001 0.000 0.232 103 N C -1.336 174.011 175.510 -0.273 0.000 1.015 103 N CA -0.479 52.393 53.050 -0.296 0.000 0.931 103 N CB 0.700 38.727 38.487 -0.767 0.000 1.150 103 N HN 0.532 nan 8.380 nan 0.000 0.512 104 Y N -0.109 120.277 120.300 0.143 0.000 2.638 104 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 104 Y C -1.560 174.707 175.900 0.611 0.000 1.155 104 Y CA -1.676 56.602 58.100 0.297 0.000 1.046 104 Y CB 0.671 39.166 38.460 0.059 0.000 1.303 104 Y HN 0.278 nan 8.280 nan 0.000 0.460 105 Y N -0.639 119.950 120.300 0.482 0.000 2.499 105 Y HA 0.818 5.368 4.550 0.001 0.000 0.347 105 Y C -0.295 175.875 175.900 0.450 0.000 0.987 105 Y CA -1.038 57.259 58.100 0.327 0.000 1.044 105 Y CB 1.439 40.038 38.460 0.232 0.000 1.245 105 Y HN 0.879 nan 8.280 nan 0.000 0.461 106 T N -0.098 114.767 114.554 0.519 0.000 2.918 106 T HA 0.640 4.991 4.350 0.001 0.000 0.283 106 T C -1.314 173.725 174.700 0.566 0.000 1.001 106 T CA -0.414 61.953 62.100 0.446 0.000 1.041 106 T CB 1.290 70.384 68.868 0.376 0.000 1.028 106 T HN 0.699 nan 8.240 nan 0.000 0.511 107 F N 0.883 121.024 119.950 0.319 0.000 2.653 107 F HA 0.490 5.018 4.527 0.001 0.000 0.327 107 F C -0.927 175.015 175.800 0.236 0.000 1.195 107 F CA -0.341 57.860 58.000 0.335 0.000 0.993 107 F CB 1.975 41.251 39.000 0.459 0.000 1.259 107 F HN 0.790 nan 8.300 nan 0.000 0.478 108 T N 5.528 119.967 114.554 -0.191 0.000 2.812 108 T HA 0.440 4.791 4.350 0.001 0.000 0.282 108 T C -0.976 173.460 174.700 -0.441 0.000 0.990 108 T CA -0.582 61.390 62.100 -0.212 0.000 0.960 108 T CB 1.681 70.477 68.868 -0.119 0.000 0.948 108 T HN 0.268 nan 8.240 nan 0.000 0.438 109 V N 5.522 125.130 119.914 -0.509 0.000 2.339 109 V HA 0.169 4.289 4.120 0.001 0.000 0.261 109 V C 1.167 177.012 176.094 -0.416 0.000 1.058 109 V CA -0.094 61.827 62.300 -0.632 0.000 0.897 109 V CB 0.237 31.415 31.823 -1.075 0.000 1.052 109 V HN 0.966 nan 8.190 nan 0.000 0.480 110 M N 3.856 123.334 119.600 -0.204 0.000 2.388 110 M HA 0.131 4.612 4.480 0.001 0.000 0.265 110 M C 0.248 176.582 176.300 0.056 0.000 1.088 110 M CA 1.393 56.662 55.300 -0.051 0.000 1.134 110 M CB 0.246 32.873 32.600 0.045 0.000 1.384 110 M HN 0.675 nan 8.290 nan 0.000 0.447 111 Y N -0.428 119.823 120.300 -0.083 0.000 2.521 111 Y HA 0.616 5.166 4.550 0.001 0.000 0.332 111 Y C -2.050 173.858 175.900 0.014 0.000 1.121 111 Y CA -1.429 56.664 58.100 -0.012 0.000 1.037 111 Y CB 1.147 39.599 38.460 -0.014 0.000 1.330 111 Y HN -0.085 nan 8.280 nan 0.000 0.452 112 A N 4.348 126.638 122.820 -0.884 0.000 2.589 112 A HA 0.695 5.015 4.320 0.001 0.000 0.296 112 A C -1.802 175.458 177.584 -0.540 0.000 1.062 112 A CA -0.171 51.461 52.037 -0.676 0.000 0.686 112 A CB 1.456 20.462 19.000 0.011 0.000 1.282 112 A HN 0.906 nan 8.150 nan 0.000 0.404 113 D N -0.660 119.582 120.400 -0.263 0.000 2.801 113 D HA 0.359 5.000 4.640 0.001 0.000 0.277 113 D C -0.086 176.314 176.300 0.166 0.000 1.125 113 D CA -0.226 53.782 54.000 0.014 0.000 1.102 113 D CB 0.140 40.990 40.800 0.083 0.000 1.400 113 D HN 0.230 nan 8.370 nan 0.000 0.601 114 D N -0.742 119.732 120.400 0.123 0.000 2.264 114 D HA -0.053 4.587 4.640 0.001 0.000 0.208 114 D C 0.894 177.242 176.300 0.079 0.000 0.966 114 D CA 1.104 55.158 54.000 0.090 0.000 0.864 114 D CB 0.175 40.994 40.800 0.031 0.000 0.933 114 D HN 0.224 nan 8.370 nan 0.000 0.499 115 S N -0.706 115.092 115.700 0.162 0.000 2.549 115 S HA 0.067 4.537 4.470 0.001 0.000 0.225 115 S C 0.682 175.511 174.600 0.382 0.000 1.039 115 S CA -0.367 57.923 58.200 0.151 0.000 0.942 115 S CB 0.965 64.229 63.200 0.106 0.000 0.881 115 S HN 0.258 nan 8.310 nan 0.000 0.503 116 S N 0.444 116.431 115.700 0.479 0.000 2.588 116 S HA 0.927 5.398 4.470 0.001 0.000 0.275 116 S C -0.951 173.762 174.600 0.190 0.000 1.130 116 S CA -0.572 57.886 58.200 0.430 0.000 0.855 116 S CB 2.085 65.491 63.200 0.343 0.000 1.116 116 S HN 0.427 nan 8.310 nan 0.000 0.472 117 A N 0.383 123.241 122.820 0.064 0.000 2.610 117 A HA 0.798 5.119 4.320 0.001 0.000 0.291 117 A C -2.084 175.547 177.584 0.078 0.000 1.086 117 A CA -0.698 51.259 52.037 -0.134 0.000 0.677 117 A CB 1.453 20.142 19.000 -0.519 0.000 1.278 117 A HN 1.529 nan 8.150 nan 0.000 0.414 118 L N 1.698 122.996 121.223 0.125 0.000 2.376 118 L HA 0.859 5.200 4.340 0.001 0.000 0.275 118 L C -0.974 175.900 176.870 0.008 0.000 0.987 118 L CA -0.477 54.443 54.840 0.133 0.000 0.828 118 L CB 1.294 43.471 42.059 0.197 0.000 1.249 118 L HN 0.869 nan 8.230 nan 0.000 0.409 119 I N 1.339 121.902 120.570 -0.012 0.000 2.892 119 I HA 0.620 4.791 4.170 0.001 0.000 0.306 119 I C -1.034 175.063 176.117 -0.034 0.000 1.078 119 I CA -0.330 60.843 61.300 -0.211 0.000 1.032 119 I CB 1.889 39.555 38.000 -0.556 0.000 1.229 119 I HN 0.684 nan 8.210 nan 0.000 0.435 120 H N 1.842 120.748 119.070 -0.274 0.000 2.524 120 H HA 0.674 5.231 4.556 0.001 0.000 0.353 120 H C -1.605 173.548 175.328 -0.291 0.000 1.136 120 H CA -0.362 55.492 56.048 -0.323 0.000 1.193 120 H CB 2.013 31.586 29.762 -0.316 0.000 1.558 120 H HN 0.883 nan 8.280 nan 0.000 0.515 121 T N 3.547 117.653 114.554 -0.747 0.000 2.912 121 T HA 0.343 4.694 4.350 0.001 0.000 0.299 121 T C -1.408 172.975 174.700 -0.528 0.000 1.052 121 T CA -0.497 61.395 62.100 -0.348 0.000 0.996 121 T CB 0.473 69.324 68.868 -0.027 0.000 1.070 121 T HN 0.675 nan 8.240 nan 0.000 0.465 122 c N 6.658 125.175 118.600 -0.139 0.000 2.301 122 c HA 0.794 5.365 4.570 0.001 0.000 0.323 122 c C -0.437 173.617 174.090 -0.060 0.000 1.265 122 c CA -0.884 55.373 56.329 -0.121 0.000 1.503 122 c CB -0.886 41.648 42.510 0.039 0.000 2.195 122 c HN 0.915 nan 8.230 nan 0.000 0.477 123 L N 7.423 128.538 121.223 -0.180 0.000 2.292 123 L HA 0.570 4.911 4.340 0.001 0.000 0.284 123 L C -0.318 176.345 176.870 -0.345 0.000 1.065 123 L CA 0.530 55.294 54.840 -0.127 0.000 0.806 123 L CB 0.497 42.473 42.059 -0.138 0.000 1.175 123 L HN 0.668 nan 8.230 nan 0.000 0.431 124 H N 5.354 124.312 119.070 -0.187 0.000 2.539 124 H HA 0.348 4.904 4.556 0.000 0.000 0.332 124 H C -0.925 174.386 175.328 -0.027 0.000 1.031 124 H CA -0.675 55.233 56.048 -0.234 0.000 1.206 124 H CB 1.621 31.006 29.762 -0.629 0.000 1.446 124 H HN 0.507 nan 8.280 nan 0.000 0.496 125 K N 3.018 123.485 120.400 0.111 0.000 2.723 125 K HA 0.318 4.638 4.320 0.001 0.000 0.229 125 K C 0.581 177.227 176.600 0.077 0.000 1.022 125 K CA 0.044 56.426 56.287 0.159 0.000 1.045 125 K CB 0.650 33.249 32.500 0.164 0.000 1.227 125 K HN 0.920 nan 8.250 nan 0.000 0.516 126 G N 3.450 112.291 108.800 0.068 0.000 2.622 126 G HA2 -0.396 3.564 3.960 0.001 0.000 0.307 126 G HA3 -0.396 3.564 3.960 0.001 0.000 0.307 126 G C 0.476 175.402 174.900 0.044 0.000 1.226 126 G CA 0.406 45.533 45.100 0.044 0.000 0.997 126 G HN 0.662 nan 8.290 nan 0.000 0.551 127 N N 1.605 120.320 118.700 0.025 0.000 2.571 127 N HA 0.020 4.760 4.740 0.001 0.000 0.189 127 N C 0.812 176.325 175.510 0.005 0.000 1.154 127 N CA 1.058 54.118 53.050 0.017 0.000 0.907 127 N CB 0.168 38.659 38.487 0.006 0.000 0.977 127 N HN 0.586 nan 8.380 nan 0.000 0.449 128 K N 1.224 121.624 120.400 -0.001 0.000 2.244 128 K HA 0.177 4.498 4.320 0.001 0.000 0.260 128 K C -1.295 175.273 176.600 -0.054 0.000 0.951 128 K CA -0.548 55.721 56.287 -0.029 0.000 0.826 128 K CB 1.306 33.782 32.500 -0.041 0.000 1.108 128 K HN -0.157 nan 8.250 nan 0.000 0.433 129 D N 3.715 124.062 120.400 -0.088 0.000 2.228 129 D HA 0.207 4.848 4.640 0.001 0.000 0.247 129 D C 0.162 176.367 176.300 -0.157 0.000 0.995 129 D CA -0.431 53.470 54.000 -0.164 0.000 0.903 129 D CB 1.829 42.530 40.800 -0.166 0.000 1.205 129 D HN 0.301 nan 8.370 nan 0.000 0.459 130 L N 1.065 122.172 121.223 -0.192 0.000 2.965 130 L HA 0.290 4.631 4.340 0.001 0.000 0.254 130 L C 0.885 177.660 176.870 -0.158 0.000 1.220 130 L CA 0.271 55.012 54.840 -0.165 0.000 1.023 130 L CB -0.149 41.805 42.059 -0.175 0.000 1.355 130 L HN 0.745 nan 8.230 nan 0.000 0.545 131 G N -0.224 108.485 108.800 -0.152 0.000 2.860 131 G HA2 -0.249 3.712 3.960 0.001 0.000 0.553 131 G HA3 -0.249 3.712 3.960 0.001 0.000 0.553 131 G C -0.577 174.227 174.900 -0.160 0.000 1.439 131 G CA -0.610 44.416 45.100 -0.123 0.000 0.879 131 G HN 0.302 nan 8.290 nan 0.000 0.545 132 D N -0.503 119.828 120.400 -0.115 0.000 2.425 132 D HA 0.412 5.053 4.640 0.001 0.000 0.247 132 D C 0.389 176.501 176.300 -0.313 0.000 1.147 132 D CA 0.258 54.127 54.000 -0.218 0.000 0.879 132 D CB 1.198 41.978 40.800 -0.034 0.000 1.179 132 D HN 0.542 nan 8.370 nan 0.000 0.456 133 L N 3.810 124.721 121.223 -0.521 0.000 2.349 133 L HA 0.402 4.743 4.340 0.001 0.000 0.278 133 L C -1.788 174.820 176.870 -0.436 0.000 0.996 133 L CA -0.686 53.951 54.840 -0.338 0.000 0.825 133 L CB 0.706 42.618 42.059 -0.245 0.000 1.243 133 L HN 0.321 nan 8.230 nan 0.000 0.412 134 Y N 3.632 123.886 120.300 -0.076 0.000 2.361 134 Y HA 0.802 5.352 4.550 0.000 0.000 0.332 134 Y C 0.334 176.320 175.900 0.144 0.000 1.101 134 Y CA -0.384 57.742 58.100 0.042 0.000 1.137 134 Y CB 2.008 40.535 38.460 0.111 0.000 1.207 134 Y HN 0.731 nan 8.280 nan 0.000 0.463 135 A N 2.021 125.059 122.820 0.364 0.000 2.398 135 A HA 0.701 5.021 4.320 0.001 0.000 0.301 135 A C -1.606 176.186 177.584 0.346 0.000 1.041 135 A CA -0.717 51.538 52.037 0.364 0.000 0.711 135 A CB 0.924 20.051 19.000 0.212 0.000 1.240 135 A HN 0.501 nan 8.150 nan 0.000 0.420 136 V N 3.659 123.807 119.914 0.390 0.000 2.432 136 V HA 0.371 4.491 4.120 0.001 0.000 0.275 136 V C -0.019 176.216 176.094 0.236 0.000 1.043 136 V CA 0.023 62.477 62.300 0.257 0.000 0.925 136 V CB 0.771 32.733 31.823 0.231 0.000 0.985 136 V HN 0.718 nan 8.190 nan 0.000 0.466 137 L N 4.881 126.210 121.223 0.177 0.000 2.330 137 L HA 0.688 5.029 4.340 0.001 0.000 0.271 137 L C -0.045 177.034 176.870 0.347 0.000 1.013 137 L CA -0.527 54.449 54.840 0.228 0.000 0.816 137 L CB 1.750 43.837 42.059 0.046 0.000 1.287 137 L HN 0.586 nan 8.230 nan 0.000 0.435 138 N N 0.242 119.224 118.700 0.470 0.000 2.329 138 N HA 0.299 5.039 4.740 0.001 0.000 0.282 138 N C 0.078 175.843 175.510 0.425 0.000 1.198 138 N CA -0.632 52.693 53.050 0.458 0.000 0.790 138 N CB 2.518 41.171 38.487 0.276 0.000 1.579 138 N HN 0.503 nan 8.380 nan 0.000 0.475 139 R N 0.435 121.039 120.500 0.174 0.000 2.189 139 R HA 0.011 4.352 4.340 0.001 0.000 0.223 139 R C 0.233 176.630 176.300 0.161 0.000 1.092 139 R CA 0.672 56.739 56.100 -0.056 0.000 0.989 139 R CB -0.844 29.306 30.300 -0.250 0.000 0.876 139 R HN 0.474 nan 8.270 nan 0.000 0.457 140 N N 1.571 120.361 118.700 0.150 0.000 2.444 140 N HA 0.014 4.755 4.740 0.001 0.000 0.262 140 N C 0.743 176.237 175.510 -0.026 0.000 0.974 140 N CA -0.117 52.961 53.050 0.047 0.000 0.933 140 N CB 1.424 39.923 38.487 0.020 0.000 1.137 140 N HN 0.066 nan 8.380 nan 0.000 0.498 141 K N 1.963 122.126 120.400 -0.394 0.000 2.280 141 K HA -0.049 4.271 4.320 0.001 0.000 0.202 141 K C -0.273 176.251 176.600 -0.127 0.000 1.047 141 K CA 1.154 57.125 56.287 -0.528 0.000 0.942 141 K CB 0.302 32.202 32.500 -1.000 0.000 0.739 141 K HN 0.337 nan 8.250 nan 0.000 0.457 142 D N 1.069 121.423 120.400 -0.077 0.000 2.349 142 D HA 0.128 4.768 4.640 0.001 0.000 0.214 142 D C -0.089 176.228 176.300 0.029 0.000 1.063 142 D CA 0.103 54.100 54.000 -0.005 0.000 0.847 142 D CB 0.606 41.396 40.800 -0.015 0.000 0.933 142 D HN 0.345 nan 8.370 nan 0.000 0.513 143 A N 1.127 123.972 122.820 0.042 0.000 2.492 143 A HA 0.464 4.785 4.320 0.001 0.000 0.254 143 A C 0.663 178.292 177.584 0.075 0.000 1.091 143 A CA -0.226 51.846 52.037 0.058 0.000 0.768 143 A CB 0.278 19.322 19.000 0.072 0.000 1.028 143 A HN 0.162 nan 8.150 nan 0.000 0.498 144 A N 2.488 125.344 122.820 0.060 0.000 2.462 144 A HA 0.538 4.859 4.320 0.001 0.000 0.243 144 A C 0.942 178.544 177.584 0.031 0.000 1.076 144 A CA 0.203 52.279 52.037 0.064 0.000 0.773 144 A CB -0.140 18.889 19.000 0.049 0.000 1.010 144 A HN 2.201 nan 8.150 nan 0.000 0.493 145 A N 2.155 124.976 122.820 0.001 0.000 2.524 145 A HA 0.499 4.820 4.320 0.001 0.000 0.250 145 A C 0.967 178.443 177.584 -0.179 0.000 1.078 145 A CA 0.409 52.356 52.037 -0.151 0.000 0.761 145 A CB -0.492 18.239 19.000 -0.450 0.000 1.012 145 A HN 1.594 nan 8.150 nan 0.000 0.500 146 G N 0.719 109.440 108.800 -0.131 0.000 2.543 146 G HA2 0.379 4.340 3.960 0.001 0.000 0.290 146 G HA3 0.379 4.340 3.960 0.001 0.000 0.290 146 G C 0.217 175.011 174.900 -0.176 0.000 1.310 146 G CA -0.195 44.838 45.100 -0.112 0.000 1.025 146 G HN 0.613 nan 8.290 nan 0.000 0.502 147 D N -0.617 119.705 120.400 -0.130 0.000 2.178 147 D HA -0.055 4.585 4.640 0.001 0.000 0.202 147 D C 2.347 178.534 176.300 -0.189 0.000 0.974 147 D CA 0.824 54.733 54.000 -0.152 0.000 0.841 147 D CB 0.181 40.923 40.800 -0.098 0.000 0.953 147 D HN 0.396 nan 8.370 nan 0.000 0.478 148 K N 0.377 120.683 120.400 -0.157 0.000 2.002 148 K HA -0.082 4.239 4.320 0.001 0.000 0.209 148 K C 2.114 178.390 176.600 -0.541 0.000 1.048 148 K CA 0.661 56.809 56.287 -0.232 0.000 0.930 148 K CB -0.340 32.148 32.500 -0.020 0.000 0.714 148 K HN -0.031 nan 8.250 nan 0.000 0.438 149 V N 1.868 121.514 119.914 -0.447 0.000 2.548 149 V HA -0.197 3.924 4.120 0.001 0.000 0.249 149 V C 1.832 177.629 176.094 -0.495 0.000 1.055 149 V CA 1.632 63.605 62.300 -0.544 0.000 1.065 149 V CB -0.189 31.556 31.823 -0.129 0.000 0.681 149 V HN 0.260 nan 8.190 nan 0.000 0.462 150 K N -0.273 119.836 120.400 -0.485 0.000 2.097 150 K HA -0.123 4.197 4.320 0.001 0.000 0.206 150 K C 2.333 178.732 176.600 -0.335 0.000 1.049 150 K CA 1.674 57.654 56.287 -0.512 0.000 0.933 150 K CB -0.291 31.909 32.500 -0.499 0.000 0.717 150 K HN 0.432 nan 8.250 nan 0.000 0.442 151 S N 0.938 116.459 115.700 -0.299 0.000 2.368 151 S HA -0.157 4.313 4.470 0.001 0.000 0.225 151 S C 2.116 176.575 174.600 -0.235 0.000 1.030 151 S CA 1.255 59.319 58.200 -0.226 0.000 0.999 151 S CB -0.213 62.871 63.200 -0.194 0.000 0.844 151 S HN 0.438 nan 8.310 nan 0.000 0.459 152 A N 1.112 123.722 122.820 -0.350 0.000 1.933 152 A HA -0.056 4.264 4.320 0.001 0.000 0.218 152 A C 2.322 179.801 177.584 -0.174 0.000 1.175 152 A CA 1.473 53.339 52.037 -0.284 0.000 0.628 152 A CB -0.899 17.826 19.000 -0.458 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.077 119.712 119.914 -0.209 0.000 2.287 153 V HA -0.250 3.871 4.120 0.001 0.000 0.248 153 V C 2.800 178.836 176.094 -0.097 0.000 1.053 153 V CA 2.404 64.614 62.300 -0.150 0.000 1.027 153 V CB -0.875 30.806 31.823 -0.237 0.000 0.646 153 V HN 0.572 nan 8.190 nan 0.000 0.447 154 S N 0.226 115.863 115.700 -0.105 0.000 2.368 154 S HA -0.177 4.293 4.470 0.001 0.000 0.225 154 S C 2.158 176.722 174.600 -0.060 0.000 1.030 154 S CA 1.423 59.582 58.200 -0.068 0.000 0.999 154 S CB -0.498 62.660 63.200 -0.071 0.000 0.844 154 S HN 0.666 nan 8.310 nan 0.000 0.459 155 A N 1.036 123.813 122.820 -0.072 0.000 2.067 155 A HA 0.268 4.589 4.320 0.001 0.000 0.219 155 A C 2.062 179.622 177.584 -0.039 0.000 1.158 155 A CA 1.311 53.317 52.037 -0.051 0.000 0.661 155 A CB -0.611 18.357 19.000 -0.053 0.000 0.801 155 A HN 0.494 nan 8.150 nan 0.000 0.452 156 A N -1.486 121.306 122.820 -0.048 0.000 2.238 156 A HA 0.347 4.668 4.320 0.001 0.000 0.208 156 A C 1.063 178.614 177.584 -0.055 0.000 1.177 156 A CA 1.106 53.115 52.037 -0.046 0.000 0.804 156 A CB -0.878 18.083 19.000 -0.065 0.000 0.823 156 A HN 0.840 nan 8.150 nan 0.000 0.482 157 T N -0.766 113.762 114.554 -0.044 0.000 4.131 157 T HA -0.151 4.199 4.350 0.001 0.000 0.347 157 T C -0.073 174.603 174.700 -0.040 0.000 0.755 157 T CA 1.196 63.276 62.100 -0.033 0.000 1.936 157 T CB -2.253 66.602 68.868 -0.021 0.000 1.861 157 T HN 0.438 nan 8.240 nan 0.000 0.863 158 L N 0.006 121.203 121.223 -0.043 0.000 2.303 158 L HA 0.664 5.005 4.340 0.001 0.000 0.266 158 L C 0.276 177.175 176.870 0.049 0.000 1.011 158 L CA -1.127 53.708 54.840 -0.009 0.000 0.818 158 L CB 1.355 43.402 42.059 -0.020 0.000 1.326 158 L HN -0.028 nan 8.230 nan 0.000 0.435 159 E N 0.894 121.153 120.200 0.100 0.000 2.114 159 E HA 0.112 4.462 4.350 0.001 0.000 0.266 159 E C 0.146 176.857 176.600 0.186 0.000 0.896 159 E CA -0.350 56.110 56.400 0.101 0.000 0.750 159 E CB 1.492 31.224 29.700 0.053 0.000 1.121 159 E HN 0.430 nan 8.360 nan 0.000 0.413 160 F N 3.315 123.240 119.950 -0.041 0.000 2.250 160 F HA -0.237 4.291 4.527 0.001 0.000 0.301 160 F C 2.097 177.908 175.800 0.018 0.000 1.077 160 F CA 1.787 59.694 58.000 -0.155 0.000 1.348 160 F CB 0.082 38.911 39.000 -0.285 0.000 1.040 160 F HN 0.386 nan 8.300 nan 0.000 0.509 161 S N -0.549 115.121 115.700 -0.050 0.000 2.469 161 S HA -0.176 4.295 4.470 0.001 0.000 0.238 161 S C 1.754 176.280 174.600 -0.124 0.000 0.998 161 S CA 0.949 59.082 58.200 -0.113 0.000 0.957 161 S CB -0.590 62.595 63.200 -0.026 0.000 0.764 161 S HN 0.500 nan 8.310 nan 0.000 0.514 162 K N -0.088 120.284 120.400 -0.046 0.000 2.400 162 K HA 0.211 4.532 4.320 0.001 0.000 0.194 162 K C -0.450 176.073 176.600 -0.128 0.000 1.033 162 K CA -0.125 56.120 56.287 -0.069 0.000 1.021 162 K CB -0.071 32.402 32.500 -0.044 0.000 0.808 162 K HN 0.358 nan 8.250 nan 0.000 0.505 163 F N 1.707 121.411 119.950 -0.410 0.000 2.506 163 F HA 0.036 4.563 4.527 0.001 0.000 0.351 163 F C 1.031 176.548 175.800 -0.472 0.000 1.136 163 F CA -0.489 57.240 58.000 -0.452 0.000 1.298 163 F CB 0.302 38.996 39.000 -0.509 0.000 1.145 163 F HN -0.168 nan 8.300 nan 0.000 0.593 164 I N 2.182 122.500 120.570 -0.420 0.000 2.331 164 I HA 0.102 4.272 4.170 0.001 0.000 0.292 164 I C 0.365 176.393 176.117 -0.149 0.000 0.998 164 I CA -0.309 60.767 61.300 -0.374 0.000 1.267 164 I CB 0.997 38.625 38.000 -0.619 0.000 1.386 164 I HN 0.434 nan 8.210 nan 0.000 0.476 165 S N 3.695 119.380 115.700 -0.025 0.000 2.580 165 S HA 0.200 4.670 4.470 0.001 0.000 0.274 165 S C 1.261 175.959 174.600 0.163 0.000 1.329 165 S CA -0.089 58.165 58.200 0.091 0.000 1.036 165 S CB 0.620 63.863 63.200 0.071 0.000 0.919 165 S HN 0.788 nan 8.310 nan 0.000 0.515 166 T N 1.510 116.195 114.554 0.218 0.000 3.044 166 T HA 0.097 4.448 4.350 0.001 0.000 0.250 166 T C 1.544 176.345 174.700 0.168 0.000 1.081 166 T CA 0.339 62.573 62.100 0.222 0.000 1.040 166 T CB -0.240 68.792 68.868 0.272 0.000 0.962 166 T HN 0.794 nan 8.240 nan 0.000 0.506 167 K N 1.773 122.261 120.400 0.146 0.000 2.286 167 K HA -0.135 4.186 4.320 0.001 0.000 0.203 167 K C 1.387 178.036 176.600 0.080 0.000 1.045 167 K CA 1.561 57.914 56.287 0.111 0.000 0.935 167 K CB -0.268 32.291 32.500 0.099 0.000 0.737 167 K HN 0.397 nan 8.250 nan 0.000 0.460 168 E N 0.360 120.603 120.200 0.073 0.000 2.423 168 E HA 0.099 4.449 4.350 0.001 0.000 0.198 168 E C -0.207 176.422 176.600 0.047 0.000 1.038 168 E CA -0.287 56.144 56.400 0.051 0.000 1.011 168 E CB 0.397 30.123 29.700 0.044 0.000 1.118 168 E HN 0.365 nan 8.360 nan 0.000 0.451 169 N N 1.043 119.776 118.700 0.054 0.000 2.204 169 N HA 0.028 4.769 4.740 0.001 0.000 0.219 169 N C -0.318 175.218 175.510 0.044 0.000 1.151 169 N CA -0.012 53.065 53.050 0.045 0.000 0.867 169 N CB 0.577 39.094 38.487 0.051 0.000 1.043 169 N HN 0.075 nan 8.380 nan 0.000 0.516 170 N N -0.047 118.671 118.700 0.030 0.000 2.714 170 N HA -0.165 4.575 4.740 0.001 0.000 0.250 170 N C -0.604 174.892 175.510 -0.025 0.000 1.117 170 N CA 0.469 53.525 53.050 0.009 0.000 0.719 170 N CB -2.394 36.101 38.487 0.013 0.000 1.081 170 N HN 0.277 nan 8.380 nan 0.000 0.557 171 c N 1.208 119.782 118.600 -0.044 0.000 2.517 171 c HA 0.351 4.921 4.570 0.001 0.000 0.403 171 c C 1.431 175.270 174.090 -0.418 0.000 1.467 171 c CA -0.241 55.954 56.329 -0.223 0.000 1.542 171 c CB -1.232 41.160 42.510 -0.197 0.000 2.482 171 c HN 0.478 nan 8.230 nan 0.000 0.610 172 A N 4.231 126.737 122.820 -0.522 0.000 2.355 172 A HA 0.820 5.141 4.320 0.001 0.000 0.317 172 A C -1.138 176.124 177.584 -0.537 0.000 1.094 172 A CA -0.439 51.352 52.037 -0.410 0.000 0.764 172 A CB 0.706 19.572 19.000 -0.223 0.000 1.230 172 A HN 0.789 nan 8.150 nan 0.000 0.448 173 Y N 0.317 120.553 120.300 -0.107 0.000 2.468 173 Y HA 0.454 5.004 4.550 0.001 0.000 0.342 173 Y C -0.020 175.785 175.900 -0.159 0.000 1.021 173 Y CA -0.840 57.158 58.100 -0.171 0.000 1.079 173 Y CB 1.852 40.354 38.460 0.070 0.000 1.226 173 Y HN 0.637 nan 8.280 nan 0.000 0.460 174 D N 1.639 121.978 120.400 -0.100 0.000 2.500 174 D HA 0.131 4.771 4.640 0.001 0.000 0.219 174 D C 0.239 176.536 176.300 -0.006 0.000 1.137 174 D CA 0.086 54.058 54.000 -0.047 0.000 0.946 174 D CB 0.036 40.804 40.800 -0.054 0.000 1.022 174 D HN 0.540 nan 8.370 nan 0.000 0.518 175 N N 1.830 120.548 118.700 0.029 0.000 2.223 175 N HA -0.135 4.605 4.740 0.001 0.000 0.185 175 N C 0.950 176.446 175.510 -0.023 0.000 1.016 175 N CA 0.831 53.885 53.050 0.006 0.000 0.863 175 N CB 0.192 38.691 38.487 0.019 0.000 0.983 175 N HN 0.459 nan 8.380 nan 0.000 0.429 176 D N -0.378 120.008 120.400 -0.023 0.000 2.117 176 D HA -0.071 4.570 4.640 0.001 0.000 0.197 176 D C 1.745 178.015 176.300 -0.051 0.000 0.987 176 D CA 0.931 54.910 54.000 -0.036 0.000 0.829 176 D CB -0.270 40.510 40.800 -0.033 0.000 0.961 176 D HN 0.143 nan 8.370 nan 0.000 0.460 177 S N 0.640 116.300 115.700 -0.067 0.000 2.368 177 S HA -0.067 4.403 4.470 0.001 0.000 0.225 177 S C 2.269 176.814 174.600 -0.092 0.000 1.030 177 S CA 0.437 58.560 58.200 -0.129 0.000 0.999 177 S CB -0.232 62.819 63.200 -0.248 0.000 0.844 177 S HN 0.220 nan 8.310 nan 0.000 0.459 178 L N 1.099 122.317 121.223 -0.008 0.000 2.042 178 L HA -0.175 4.165 4.340 0.001 0.000 0.210 178 L C 2.469 179.339 176.870 0.000 0.000 1.076 178 L CA 1.350 56.214 54.840 0.040 0.000 0.749 178 L CB -0.422 41.662 42.059 0.041 0.000 0.893 178 L HN 0.264 nan 8.230 nan 0.000 0.432 179 K N -0.767 119.616 120.400 -0.029 0.000 2.057 179 K HA -0.164 4.157 4.320 0.001 0.000 0.206 179 K C 2.384 178.970 176.600 -0.023 0.000 1.050 179 K CA 1.618 57.886 56.287 -0.032 0.000 0.935 179 K CB -0.236 32.237 32.500 -0.046 0.000 0.715 179 K HN 0.155 nan 8.250 nan 0.000 0.439 180 S N 1.105 116.785 115.700 -0.033 0.000 2.402 180 S HA -0.043 4.427 4.470 0.001 0.000 0.229 180 S C 1.895 176.481 174.600 -0.023 0.000 1.021 180 S CA 0.659 58.839 58.200 -0.032 0.000 0.974 180 S CB -0.165 63.008 63.200 -0.045 0.000 0.800 180 S HN 0.211 nan 8.310 nan 0.000 0.484 181 L N 1.063 122.271 121.223 -0.026 0.000 2.265 181 L HA -0.015 4.326 4.340 0.001 0.000 0.215 181 L C 2.183 179.071 176.870 0.030 0.000 1.117 181 L CA 0.629 55.468 54.840 -0.003 0.000 0.782 181 L CB -0.463 41.600 42.059 0.007 0.000 0.914 181 L HN 0.376 nan 8.230 nan 0.000 0.441 182 L N -0.332 120.908 121.223 0.030 0.000 2.187 182 L HA -0.202 4.138 4.340 0.001 0.000 0.213 182 L C 2.572 179.460 176.870 0.030 0.000 1.100 182 L CA 1.800 56.664 54.840 0.040 0.000 0.765 182 L CB -0.790 41.289 42.059 0.035 0.000 0.904 182 L HN 0.464 nan 8.230 nan 0.000 0.437 183 T N -4.154 110.410 114.554 0.017 0.000 3.100 183 T HA 0.059 4.410 4.350 0.001 0.000 0.253 183 T C 0.971 175.681 174.700 0.016 0.000 1.118 183 T CA -0.096 62.012 62.100 0.013 0.000 1.058 183 T CB 0.188 69.058 68.868 0.004 0.000 0.953 183 T HN -0.032 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.414 120.400 0.023 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.302 56.287 0.026 0.000 0.838 184 K CB 0.000 32.513 32.500 0.022 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543