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 1sy1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH VcLHKGNKDL 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 c N 1.743 120.338 118.600 -0.010 0.000 2.365 2 c HA 0.783 5.353 4.570 0.001 0.000 0.351 2 c C 1.747 175.868 174.090 0.053 0.000 1.240 2 c CA 0.502 56.843 56.329 0.020 0.000 2.062 2 c CB 0.961 43.492 42.510 0.035 0.000 2.387 2 c HN 1.139 nan 8.230 nan 0.000 0.537 3 T N -1.912 112.679 114.554 0.062 0.000 3.041 3 T HA 0.203 4.553 4.350 0.001 0.000 0.276 3 T C 0.054 174.780 174.700 0.044 0.000 0.948 3 T CA -0.037 62.094 62.100 0.051 0.000 0.885 3 T CB 0.111 69.007 68.868 0.046 0.000 1.175 3 T HN 0.516 nan 8.240 nan 0.000 0.529 4 K N 2.784 123.206 120.400 0.038 0.000 2.244 4 K HA 0.467 4.788 4.320 0.001 0.000 0.260 4 K C -1.131 175.384 176.600 -0.143 0.000 0.951 4 K CA -0.633 55.636 56.287 -0.031 0.000 0.826 4 K CB 1.649 34.148 32.500 -0.002 0.000 1.108 4 K HN 0.087 nan 8.250 nan 0.000 0.433 5 N N 1.898 120.537 118.700 -0.103 0.000 2.602 5 N HA 0.152 4.892 4.740 0.001 0.000 0.238 5 N C -0.935 174.483 175.510 -0.154 0.000 1.084 5 N CA -0.247 52.731 53.050 -0.120 0.000 0.952 5 N CB 0.405 38.860 38.487 -0.054 0.000 1.244 5 N HN 0.601 nan 8.380 nan 0.000 0.512 6 A N 3.976 126.621 122.820 -0.292 0.000 2.477 6 A HA 0.292 4.612 4.320 0.001 0.000 0.246 6 A C 0.254 177.770 177.584 -0.113 0.000 1.078 6 A CA -0.225 51.683 52.037 -0.214 0.000 0.770 6 A CB 0.086 18.882 19.000 -0.340 0.000 1.011 6 A HN 0.600 nan 8.150 nan 0.000 0.494 7 I N 2.049 122.585 120.570 -0.058 0.000 2.342 7 I HA 0.352 4.523 4.170 0.001 0.000 0.291 7 I C 1.028 177.112 176.117 -0.055 0.000 1.010 7 I CA -0.216 61.056 61.300 -0.047 0.000 1.308 7 I CB 0.528 38.516 38.000 -0.020 0.000 1.400 7 I HN 0.739 nan 8.210 nan 0.000 0.488 8 A N 6.259 129.031 122.820 -0.081 0.000 2.386 8 A HA 0.140 4.461 4.320 0.001 0.000 0.248 8 A C 0.478 178.028 177.584 -0.057 0.000 1.082 8 A CA -0.314 51.650 52.037 -0.123 0.000 0.789 8 A CB 0.182 19.083 19.000 -0.166 0.000 1.025 8 A HN 0.788 nan 8.150 nan 0.000 0.490 9 Q N 0.709 120.468 119.800 -0.068 0.000 2.286 9 Q HA 0.066 4.406 4.340 0.001 0.000 0.290 9 Q C -0.365 175.685 176.000 0.083 0.000 1.049 9 Q CA 0.367 56.192 55.803 0.036 0.000 0.923 9 Q CB 0.221 28.993 28.738 0.057 0.000 1.183 9 Q HN 0.714 nan 8.270 nan 0.000 0.383 10 T N 3.379 117.983 114.554 0.083 0.000 2.902 10 T HA 0.226 4.577 4.350 0.001 0.000 0.301 10 T C 0.847 175.610 174.700 0.106 0.000 1.012 10 T CA 0.758 62.907 62.100 0.082 0.000 1.151 10 T CB 0.364 69.271 68.868 0.065 0.000 0.946 10 T HN 0.938 nan 8.240 nan 0.000 0.542 11 G N 3.002 111.867 108.800 0.109 0.000 2.198 11 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 11 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 11 G C 0.076 175.058 174.900 0.136 0.000 1.025 11 G CA -0.216 44.946 45.100 0.102 0.000 0.769 11 G HN 0.785 nan 8.290 nan 0.000 0.507 12 F N 1.202 121.168 119.950 0.027 0.000 2.623 12 F HA 0.304 4.832 4.527 0.001 0.000 0.386 12 F C 0.527 176.371 175.800 0.074 0.000 1.068 12 F CA -0.619 57.400 58.000 0.032 0.000 1.265 12 F CB 0.578 39.602 39.000 0.040 0.000 1.026 12 F HN 0.136 nan 8.300 nan 0.000 0.568 13 N N 6.225 124.586 118.700 -0.565 0.000 2.678 13 N HA 0.056 4.797 4.740 0.001 0.000 0.231 13 N C 0.802 175.856 175.510 -0.760 0.000 1.038 13 N CA -0.220 52.554 53.050 -0.460 0.000 0.932 13 N CB 0.606 38.980 38.487 -0.189 0.000 1.176 13 N HN 0.828 nan 8.380 nan 0.000 0.511 14 K N 1.908 121.940 120.400 -0.613 0.000 2.057 14 K HA -0.102 4.219 4.320 0.001 0.000 0.207 14 K C 0.263 176.944 176.600 0.135 0.000 1.049 14 K CA 1.132 57.285 56.287 -0.224 0.000 0.931 14 K CB 0.122 32.729 32.500 0.179 0.000 0.714 14 K HN 0.141 nan 8.250 nan 0.000 0.440 15 D N 1.241 121.674 120.400 0.056 0.000 2.178 15 D HA -0.068 4.572 4.640 0.001 0.000 0.202 15 D C 1.742 178.099 176.300 0.095 0.000 0.974 15 D CA 1.074 55.136 54.000 0.102 0.000 0.841 15 D CB 0.032 40.861 40.800 0.047 0.000 0.953 15 D HN 0.309 nan 8.370 nan 0.000 0.478 16 K N -0.498 119.926 120.400 0.040 0.000 2.057 16 K HA -0.146 4.174 4.320 0.001 0.000 0.206 16 K C 2.121 178.787 176.600 0.111 0.000 1.050 16 K CA 0.665 56.980 56.287 0.047 0.000 0.935 16 K CB -0.188 32.328 32.500 0.027 0.000 0.715 16 K HN 0.191 nan 8.250 nan 0.000 0.439 17 Y N 0.309 120.639 120.300 0.051 0.000 2.163 17 Y HA -0.130 4.421 4.550 0.002 0.000 0.288 17 Y C 0.695 176.621 175.900 0.043 0.000 1.136 17 Y CA 1.313 59.500 58.100 0.144 0.000 1.147 17 Y CB 0.113 38.642 38.460 0.115 0.000 0.987 17 Y HN -0.137 nan 8.280 nan 0.000 0.509 18 F N 2.037 122.170 119.950 0.306 0.000 2.752 18 F HA 0.158 4.685 4.527 0.001 0.000 0.332 18 F C 0.804 176.635 175.800 0.052 0.000 1.188 18 F CA -0.444 57.660 58.000 0.172 0.000 1.296 18 F CB -0.578 38.528 39.000 0.177 0.000 1.526 18 F HN 0.236 nan 8.300 nan 0.000 0.576 19 N N -0.179 118.573 118.700 0.086 0.000 2.236 19 N HA 0.167 4.907 4.740 0.001 0.000 0.196 19 N C 1.482 176.982 175.510 -0.018 0.000 1.114 19 N CA 0.634 53.696 53.050 0.020 0.000 0.859 19 N CB 0.466 38.927 38.487 -0.042 0.000 0.982 19 N HN 0.445 nan 8.380 nan 0.000 0.493 20 G N -0.363 108.431 108.800 -0.010 0.000 2.195 20 G HA2 -0.272 3.689 3.960 0.001 0.000 0.246 20 G HA3 -0.272 3.689 3.960 0.001 0.000 0.246 20 G C -0.324 174.518 174.900 -0.096 0.000 0.984 20 G CA 0.284 45.366 45.100 -0.030 0.000 0.633 20 G HN 0.604 nan 8.290 nan 0.000 0.525 21 D N -0.379 119.910 120.400 -0.186 0.000 2.466 21 D HA 0.602 5.242 4.640 0.001 0.000 0.262 21 D C 0.665 176.749 176.300 -0.360 0.000 1.177 21 D CA -0.324 53.510 54.000 -0.277 0.000 1.035 21 D CB 1.495 42.083 40.800 -0.353 0.000 1.105 21 D HN 0.195 nan 8.370 nan 0.000 0.551 22 V N 1.181 120.838 119.914 -0.427 0.000 2.539 22 V HA 0.354 4.474 4.120 0.001 0.000 0.292 22 V C -0.600 175.078 176.094 -0.694 0.000 1.045 22 V CA -0.442 61.564 62.300 -0.489 0.000 0.945 22 V CB 1.170 32.684 31.823 -0.515 0.000 0.993 22 V HN 0.463 nan 8.190 nan 0.000 0.464 23 W N 3.018 124.019 121.300 -0.500 0.000 2.587 23 W HA 0.633 5.294 4.660 0.002 0.000 0.324 23 W C -0.953 175.255 176.519 -0.518 0.000 1.040 23 W CA -0.525 56.577 57.345 -0.406 0.000 1.222 23 W CB 1.385 30.720 29.460 -0.209 0.000 1.381 23 W HN 0.446 nan 8.180 nan 0.000 0.483 24 Y N 1.769 122.151 120.300 0.136 0.000 2.342 24 Y HA 0.453 5.003 4.550 0.001 0.000 0.334 24 Y C 0.331 176.303 175.900 0.121 0.000 1.067 24 Y CA -1.279 56.808 58.100 -0.021 0.000 1.128 24 Y CB 0.794 39.147 38.460 -0.178 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.129 123.203 119.914 0.267 0.000 2.439 25 V HA 0.028 4.149 4.120 0.001 0.000 0.271 25 V C 0.885 177.166 176.094 0.311 0.000 1.040 25 V CA 0.544 63.004 62.300 0.267 0.000 1.002 25 V CB 0.539 32.495 31.823 0.222 0.000 1.000 25 V HN 1.087 nan 8.190 nan 0.000 0.477 26 T N 0.402 115.134 114.554 0.297 0.000 3.040 26 T HA 0.200 4.550 4.350 0.001 0.000 0.252 26 T C 0.186 175.061 174.700 0.292 0.000 1.064 26 T CA 0.141 62.408 62.100 0.277 0.000 1.110 26 T CB 0.153 69.163 68.868 0.237 0.000 0.921 26 T HN 0.640 nan 8.240 nan 0.000 0.480 27 D N -0.081 120.523 120.400 0.340 0.000 2.736 27 D HA 0.558 5.199 4.640 0.001 0.000 0.223 27 D C -1.586 175.003 176.300 0.482 0.000 1.231 27 D CA -0.856 53.338 54.000 0.323 0.000 0.818 27 D CB 1.652 42.636 40.800 0.308 0.000 1.587 27 D HN 0.466 nan 8.370 nan 0.000 0.463 28 Y N -0.127 120.337 120.300 0.272 0.000 2.625 28 Y HA 0.839 5.389 4.550 0.001 0.000 0.338 28 Y C -2.071 173.670 175.900 -0.265 0.000 1.123 28 Y CA -1.502 56.662 58.100 0.107 0.000 1.046 28 Y CB 1.263 39.734 38.460 0.017 0.000 1.299 28 Y HN 0.396 nan 8.280 nan 0.000 0.464 29 L N 2.672 123.693 121.223 -0.336 0.000 2.516 29 L HA 0.503 4.844 4.340 0.001 0.000 0.267 29 L C -1.934 174.842 176.870 -0.158 0.000 0.957 29 L CA -0.305 54.222 54.840 -0.522 0.000 0.860 29 L CB 1.883 43.177 42.059 -1.274 0.000 1.265 29 L HN 0.877 nan 8.230 nan 0.000 0.403 30 D N 4.364 124.717 120.400 -0.078 0.000 2.256 30 D HA 0.299 4.939 4.640 0.001 0.000 0.240 30 D C 1.041 177.311 176.300 -0.049 0.000 1.062 30 D CA -0.311 53.653 54.000 -0.061 0.000 0.832 30 D CB 1.748 42.510 40.800 -0.063 0.000 1.135 30 D HN 0.703 nan 8.370 nan 0.000 0.484 31 L N 2.302 123.519 121.223 -0.010 0.000 2.265 31 L HA -0.068 4.273 4.340 0.001 0.000 0.215 31 L C 0.719 177.578 176.870 -0.018 0.000 1.117 31 L CA 0.994 55.839 54.840 0.009 0.000 0.782 31 L CB -0.094 42.004 42.059 0.065 0.000 0.914 31 L HN 0.340 nan 8.230 nan 0.000 0.441 32 E N 0.918 121.096 120.200 -0.036 0.000 2.136 32 E HA 0.099 4.450 4.350 0.001 0.000 0.246 32 E C -1.552 175.019 176.600 -0.047 0.000 1.017 32 E CA -1.622 54.753 56.400 -0.041 0.000 0.883 32 E CB 0.813 30.483 29.700 -0.049 0.000 1.199 32 E HN 0.126 nan 8.360 nan 0.000 0.447 33 P HA -0.156 nan 4.420 nan 0.000 0.220 33 P C 0.324 177.605 177.300 -0.031 0.000 1.148 33 P CA 0.977 64.054 63.100 -0.038 0.000 0.803 33 P CB 0.410 32.084 31.700 -0.043 0.000 0.782 34 D N -0.196 120.183 120.400 -0.034 0.000 2.371 34 D HA -0.079 4.562 4.640 0.001 0.000 0.221 34 D C 1.198 177.471 176.300 -0.045 0.000 0.986 34 D CA 0.661 54.641 54.000 -0.032 0.000 0.899 34 D CB -0.550 40.234 40.800 -0.028 0.000 0.902 34 D HN 0.137 nan 8.370 nan 0.000 0.530 35 D N -0.094 120.270 120.400 -0.060 0.000 2.269 35 D HA -0.053 4.588 4.640 0.001 0.000 0.208 35 D C 0.923 177.158 176.300 -0.108 0.000 0.963 35 D CA 0.507 54.458 54.000 -0.083 0.000 0.864 35 D CB 0.442 41.182 40.800 -0.100 0.000 0.936 35 D HN 0.187 nan 8.370 nan 0.000 0.505 36 V N -3.033 116.818 119.914 -0.105 0.000 2.962 36 V HA 0.643 4.763 4.120 0.001 0.000 0.313 36 V C -2.753 173.295 176.094 -0.077 0.000 1.099 36 V CA -2.209 59.990 62.300 -0.168 0.000 0.971 36 V CB 1.812 33.461 31.823 -0.289 0.000 1.028 36 V HN -0.315 nan 8.190 nan 0.000 0.430 37 P HA 0.350 nan 4.420 nan 0.000 0.271 37 P C 0.184 177.568 177.300 0.140 0.000 1.244 37 P CA -0.299 62.830 63.100 0.049 0.000 0.793 37 P CB 0.511 32.291 31.700 0.132 0.000 0.984 38 K N -0.043 120.434 120.400 0.127 0.000 2.305 38 K HA 0.039 4.359 4.320 0.001 0.000 0.199 38 K C 0.313 177.026 176.600 0.188 0.000 1.047 38 K CA 0.825 57.190 56.287 0.129 0.000 0.976 38 K CB 0.087 32.620 32.500 0.054 0.000 0.765 38 K HN 0.338 nan 8.250 nan 0.000 0.474 39 R N -0.093 120.530 120.500 0.205 0.000 2.561 39 R HA 0.419 4.760 4.340 0.001 0.000 0.297 39 R C -1.495 174.975 176.300 0.284 0.000 0.969 39 R CA -0.607 55.619 56.100 0.210 0.000 0.879 39 R CB 1.392 31.751 30.300 0.099 0.000 1.178 39 R HN -0.057 nan 8.270 nan 0.000 0.445 40 Y N 0.344 120.706 120.300 0.104 0.000 2.641 40 Y HA 0.492 5.043 4.550 0.002 0.000 0.333 40 Y C -1.302 174.623 175.900 0.043 0.000 1.174 40 Y CA -0.627 57.467 58.100 -0.011 0.000 1.057 40 Y CB 1.774 40.127 38.460 -0.177 0.000 1.322 40 Y HN 0.648 nan 8.280 nan 0.000 0.457 41 c N 2.336 120.803 118.600 -0.222 0.000 2.797 41 c HA 1.017 5.587 4.570 0.001 0.000 0.306 41 c C -0.778 173.307 174.090 -0.008 0.000 1.207 41 c CA -0.632 55.725 56.329 0.047 0.000 1.507 41 c CB 1.026 43.577 42.510 0.068 0.000 2.028 41 c HN 0.888 nan 8.230 nan 0.000 0.475 42 A N 1.124 124.070 122.820 0.211 0.000 2.589 42 A HA 1.018 5.338 4.320 0.001 0.000 0.296 42 A C -1.103 176.623 177.584 0.237 0.000 1.062 42 A CA 0.169 52.245 52.037 0.065 0.000 0.686 42 A CB 1.306 20.206 19.000 -0.168 0.000 1.282 42 A HN 2.128 nan 8.150 nan 0.000 0.404 43 A N 0.218 123.145 122.820 0.179 0.000 2.609 43 A HA 0.923 5.243 4.320 0.001 0.000 0.291 43 A C -1.465 176.153 177.584 0.057 0.000 1.096 43 A CA -0.077 52.010 52.037 0.082 0.000 0.684 43 A CB 1.118 20.107 19.000 -0.019 0.000 1.282 43 A HN 2.401 nan 8.150 nan 0.000 0.412 44 L N -2.407 118.824 121.223 0.013 0.000 2.469 44 L HA 1.037 5.377 4.340 0.001 0.000 0.256 44 L C -0.326 176.555 176.870 0.017 0.000 1.006 44 L CA -0.570 54.308 54.840 0.063 0.000 0.832 44 L CB 1.561 43.686 42.059 0.111 0.000 1.421 44 L HN 1.494 nan 8.230 nan 0.000 0.410 45 A N 0.956 123.799 122.820 0.038 0.000 2.320 45 A HA 1.024 5.345 4.320 0.001 0.000 0.334 45 A C -0.448 177.178 177.584 0.071 0.000 1.147 45 A CA -0.093 51.948 52.037 0.006 0.000 0.820 45 A CB 1.409 20.402 19.000 -0.011 0.000 1.218 45 A HN 1.701 nan 8.150 nan 0.000 0.482 46 A N 0.535 123.393 122.820 0.062 0.000 2.408 46 A HA 0.882 5.203 4.320 0.001 0.000 0.295 46 A C -0.146 177.569 177.584 0.218 0.000 1.040 46 A CA 0.134 52.274 52.037 0.171 0.000 0.707 46 A CB 1.309 20.341 19.000 0.054 0.000 1.235 46 A HN 2.413 nan 8.150 nan 0.000 0.418 47 G N -0.126 108.862 108.800 0.313 0.000 2.506 47 G HA2 0.559 4.520 3.960 0.001 0.000 0.292 47 G HA3 0.559 4.520 3.960 0.001 0.000 0.292 47 G C -1.027 173.952 174.900 0.132 0.000 1.425 47 G CA -0.351 44.880 45.100 0.220 0.000 0.788 47 G HN 0.727 nan 8.290 nan 0.000 0.490 48 T N 0.668 115.268 114.554 0.077 0.000 2.767 48 T HA 0.653 5.004 4.350 0.001 0.000 0.288 48 T C 0.140 174.851 174.700 0.017 0.000 0.963 48 T CA 0.368 62.477 62.100 0.015 0.000 1.019 48 T CB 1.332 70.202 68.868 0.003 0.000 0.923 48 T HN 1.253 nan 8.240 nan 0.000 0.468 49 A N 2.667 125.492 122.820 0.007 0.000 2.311 49 A HA 0.660 4.980 4.320 0.001 0.000 0.306 49 A C 0.651 178.237 177.584 0.002 0.000 1.189 49 A CA -0.687 51.356 52.037 0.009 0.000 0.791 49 A CB 0.695 19.704 19.000 0.014 0.000 1.172 49 A HN 0.965 nan 8.150 nan 0.000 0.481 50 S N 1.820 117.521 115.700 0.002 0.000 3.559 50 S HA -0.089 4.381 4.470 0.001 0.000 0.369 50 S C 1.547 176.145 174.600 -0.004 0.000 0.987 50 S CA 1.778 59.978 58.200 -0.000 0.000 1.187 50 S CB -1.314 61.886 63.200 0.001 0.000 0.914 50 S HN 2.941 nan 8.310 nan 0.000 0.480 51 G N -0.105 108.691 108.800 -0.006 0.000 2.205 51 G HA2 -0.277 3.683 3.960 0.001 0.000 0.261 51 G HA3 -0.277 3.683 3.960 0.001 0.000 0.261 51 G C -0.161 174.727 174.900 -0.020 0.000 0.980 51 G CA 0.679 45.773 45.100 -0.010 0.000 0.632 51 G HN 0.707 nan 8.290 nan 0.000 0.533 52 K N 0.094 120.481 120.400 -0.022 0.000 2.185 52 K HA 0.624 4.945 4.320 0.001 0.000 0.269 52 K C -0.225 176.341 176.600 -0.056 0.000 0.987 52 K CA -1.162 55.106 56.287 -0.032 0.000 0.865 52 K CB 2.184 34.673 32.500 -0.018 0.000 1.090 52 K HN 0.187 nan 8.250 nan 0.000 0.450 53 L N 3.592 124.753 121.223 -0.103 0.000 2.361 53 L HA 0.171 4.511 4.340 0.001 0.000 0.278 53 L C -0.404 176.387 176.870 -0.132 0.000 1.113 53 L CA 0.725 55.446 54.840 -0.199 0.000 0.849 53 L CB 0.144 41.994 42.059 -0.348 0.000 1.155 53 L HN 0.324 nan 8.230 nan 0.000 0.452 54 K N 4.606 124.970 120.400 -0.060 0.000 2.435 54 K HA 0.573 4.893 4.320 0.001 0.000 0.251 54 K C -1.112 175.546 176.600 0.097 0.000 0.954 54 K CA -0.696 55.604 56.287 0.022 0.000 0.820 54 K CB 2.244 34.770 32.500 0.043 0.000 1.292 54 K HN 0.551 nan 8.250 nan 0.000 0.436 55 E N 0.359 120.622 120.200 0.105 0.000 2.317 55 E HA 0.646 4.996 4.350 0.001 0.000 0.270 55 E C -1.284 175.407 176.600 0.152 0.000 0.885 55 E CA -1.067 55.413 56.400 0.133 0.000 0.760 55 E CB 2.448 32.211 29.700 0.106 0.000 1.227 55 E HN 0.606 nan 8.360 nan 0.000 0.434 56 A N 3.096 126.005 122.820 0.148 0.000 2.330 56 A HA 0.665 4.986 4.320 0.001 0.000 0.313 56 A C -0.972 176.729 177.584 0.195 0.000 1.124 56 A CA -0.573 51.572 52.037 0.181 0.000 0.774 56 A CB 0.487 19.581 19.000 0.156 0.000 1.198 56 A HN 0.496 nan 8.150 nan 0.000 0.465 57 L N 1.562 122.929 121.223 0.240 0.000 2.330 57 L HA 0.623 4.964 4.340 0.001 0.000 0.271 57 L C -0.894 176.120 176.870 0.241 0.000 1.013 57 L CA -0.890 54.070 54.840 0.201 0.000 0.816 57 L CB 1.825 43.993 42.059 0.182 0.000 1.287 57 L HN 0.779 nan 8.230 nan 0.000 0.435 58 Y N 0.778 121.036 120.300 -0.070 0.000 2.421 58 Y HA 0.531 5.082 4.550 0.001 0.000 0.339 58 Y C -1.194 174.497 175.900 -0.347 0.000 0.996 58 Y CA -0.676 57.229 58.100 -0.325 0.000 1.046 58 Y CB 1.362 39.646 38.460 -0.292 0.000 1.226 58 Y HN 0.518 nan 8.280 nan 0.000 0.445 59 H N 4.857 123.204 119.070 -1.204 0.000 2.600 59 H HA 0.497 5.054 4.556 0.001 0.000 0.357 59 H C -1.959 172.535 175.328 -1.389 0.000 1.106 59 H CA -0.746 54.601 56.048 -1.168 0.000 1.193 59 H CB 1.815 30.720 29.762 -1.429 0.000 1.594 59 H HN 0.618 nan 8.280 nan 0.000 0.526 60 Y N 1.861 121.430 120.300 -1.218 0.000 2.362 60 Y HA 0.199 4.750 4.550 0.001 0.000 0.326 60 Y C -1.512 173.764 175.900 -1.039 0.000 1.083 60 Y CA -0.964 56.570 58.100 -0.943 0.000 1.073 60 Y CB 1.507 39.545 38.460 -0.704 0.000 1.211 60 Y HN 0.641 nan 8.280 nan 0.000 0.433 61 D N 8.495 128.186 120.400 -1.181 0.000 2.347 61 D HA 0.253 4.893 4.640 0.001 0.000 0.235 61 D C -1.965 173.747 176.300 -0.981 0.000 1.149 61 D CA -2.134 51.331 54.000 -0.892 0.000 0.850 61 D CB 2.129 42.708 40.800 -0.369 0.000 1.061 61 D HN 0.380 nan 8.370 nan 0.000 0.487 62 P HA -0.047 nan 4.420 nan 0.000 0.233 62 P C 0.756 177.922 177.300 -0.223 0.000 1.167 62 P CA 0.635 63.501 63.100 -0.390 0.000 0.770 62 P CB 0.764 32.418 31.700 -0.076 0.000 0.837 63 K N -0.183 120.097 120.400 -0.199 0.000 2.141 63 K HA 0.009 4.329 4.320 0.001 0.000 0.202 63 K C 2.203 178.733 176.600 -0.117 0.000 1.045 63 K CA 1.825 58.048 56.287 -0.107 0.000 0.971 63 K CB -0.492 31.973 32.500 -0.058 0.000 0.795 63 K HN 0.172 nan 8.250 nan 0.000 0.459 64 T N -1.444 113.016 114.554 -0.157 0.000 3.067 64 T HA -0.008 4.342 4.350 0.001 0.000 0.257 64 T C 0.738 175.357 174.700 -0.135 0.000 1.105 64 T CA 0.228 62.260 62.100 -0.115 0.000 1.104 64 T CB 0.019 68.838 68.868 -0.082 0.000 0.925 64 T HN 0.234 nan 8.240 nan 0.000 0.498 65 Q N 0.119 119.749 119.800 -0.284 0.000 2.424 65 Q HA -0.175 4.166 4.340 0.001 0.000 0.234 65 Q C -0.526 175.378 176.000 -0.159 0.000 0.748 65 Q CA 0.865 56.519 55.803 -0.249 0.000 1.286 65 Q CB -2.213 26.546 28.738 0.034 0.000 1.494 65 Q HN 0.680 nan 8.270 nan 0.000 0.683 66 D N 0.992 121.280 120.400 -0.188 0.000 2.450 66 D HA 0.132 4.773 4.640 0.001 0.000 0.247 66 D C -0.607 175.679 176.300 -0.023 0.000 1.162 66 D CA 1.096 55.081 54.000 -0.026 0.000 0.879 66 D CB 0.685 41.505 40.800 0.033 0.000 1.163 66 D HN 0.042 nan 8.370 nan 0.000 0.472 67 T N 4.348 118.991 114.554 0.149 0.000 2.921 67 T HA 0.605 4.956 4.350 0.001 0.000 0.297 67 T C -0.888 173.945 174.700 0.222 0.000 1.013 67 T CA -0.665 61.499 62.100 0.107 0.000 0.990 67 T CB 0.472 69.491 68.868 0.252 0.000 1.023 67 T HN 0.329 nan 8.240 nan 0.000 0.447 68 F N 0.279 120.188 119.950 -0.070 0.000 2.641 68 F HA 0.774 5.302 4.527 0.001 0.000 0.308 68 F C -1.988 173.795 175.800 -0.028 0.000 1.105 68 F CA -1.675 56.341 58.000 0.027 0.000 0.964 68 F CB 0.875 39.876 39.000 0.002 0.000 1.294 68 F HN 0.412 nan 8.300 nan 0.000 0.442 69 Y N 0.379 120.868 120.300 0.315 0.000 2.487 69 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 69 Y C -0.795 175.277 175.900 0.286 0.000 1.076 69 Y CA -0.580 57.687 58.100 0.279 0.000 1.115 69 Y CB 2.102 40.705 38.460 0.238 0.000 1.235 69 Y HN 0.658 nan 8.280 nan 0.000 0.468 70 D N 0.071 120.726 120.400 0.424 0.000 2.645 70 D HA 0.620 5.261 4.640 0.001 0.000 0.228 70 D C -1.559 174.927 176.300 0.310 0.000 1.148 70 D CA -0.521 53.691 54.000 0.353 0.000 0.860 70 D CB 2.482 43.473 40.800 0.318 0.000 1.548 70 D HN 0.137 nan 8.370 nan 0.000 0.460 71 V N 1.355 121.436 119.914 0.279 0.000 2.495 71 V HA 0.663 4.784 4.120 0.001 0.000 0.298 71 V C -0.544 175.700 176.094 0.249 0.000 1.031 71 V CA -0.422 62.012 62.300 0.224 0.000 0.871 71 V CB 1.752 33.671 31.823 0.160 0.000 0.988 71 V HN 0.588 nan 8.190 nan 0.000 0.432 72 S N 3.429 119.263 115.700 0.222 0.000 2.521 72 S HA 0.567 5.038 4.470 0.001 0.000 0.295 72 S C -0.822 173.838 174.600 0.101 0.000 1.098 72 S CA -0.825 57.502 58.200 0.212 0.000 0.999 72 S CB 1.784 65.161 63.200 0.295 0.000 1.034 72 S HN 0.779 nan 8.310 nan 0.000 0.483 73 E N 1.633 121.868 120.200 0.058 0.000 2.151 73 E HA 0.446 4.796 4.350 0.001 0.000 0.275 73 E C -1.323 175.261 176.600 -0.027 0.000 0.936 73 E CA -0.709 55.696 56.400 0.008 0.000 0.777 73 E CB 1.153 30.858 29.700 0.009 0.000 1.108 73 E HN 0.207 nan 8.360 nan 0.000 0.401 74 L N 3.262 124.448 121.223 -0.061 0.000 2.309 74 L HA 0.231 4.572 4.340 0.001 0.000 0.282 74 L C -0.079 176.788 176.870 -0.005 0.000 1.036 74 L CA -0.477 54.327 54.840 -0.061 0.000 0.806 74 L CB 1.181 43.132 42.059 -0.181 0.000 1.220 74 L HN 0.388 nan 8.230 nan 0.000 0.429 75 Q N 1.931 121.765 119.800 0.055 0.000 2.235 75 Q HA 0.536 4.877 4.340 0.001 0.000 0.256 75 Q C -0.852 175.251 176.000 0.172 0.000 0.951 75 Q CA -0.764 55.082 55.803 0.072 0.000 0.890 75 Q CB 2.437 31.187 28.738 0.020 0.000 1.279 75 Q HN 0.306 nan 8.270 nan 0.000 0.444 76 V N 3.034 123.027 119.914 0.132 0.000 2.432 76 V HA 0.086 4.207 4.120 0.001 0.000 0.275 76 V C 0.973 177.058 176.094 -0.015 0.000 1.043 76 V CA -0.194 62.160 62.300 0.091 0.000 0.925 76 V CB 1.138 33.017 31.823 0.093 0.000 0.985 76 V HN 0.684 nan 8.190 nan 0.000 0.466 77 E N 2.478 122.620 120.200 -0.096 0.000 2.201 77 E HA 0.141 4.492 4.350 0.001 0.000 0.193 77 E C 0.679 177.223 176.600 -0.093 0.000 0.957 77 E CA 0.792 57.142 56.400 -0.083 0.000 0.858 77 E CB 0.606 30.260 29.700 -0.077 0.000 0.816 77 E HN 0.830 nan 8.360 nan 0.000 0.475 78 S N -0.627 114.981 115.700 -0.153 0.000 2.656 78 S HA 0.309 4.780 4.470 0.001 0.000 0.265 78 S C -0.983 173.528 174.600 -0.148 0.000 1.132 78 S CA -1.024 57.111 58.200 -0.107 0.000 0.819 78 S CB 0.952 64.104 63.200 -0.080 0.000 1.119 78 S HN 0.031 nan 8.310 nan 0.000 0.476 79 L N 2.266 123.464 121.223 -0.042 0.000 2.534 79 L HA 0.525 4.866 4.340 0.001 0.000 0.271 79 L C 1.389 178.248 176.870 -0.018 0.000 1.178 79 L CA 2.315 57.190 54.840 0.057 0.000 0.907 79 L CB -0.515 41.629 42.059 0.141 0.000 1.164 79 L HN 1.733 nan 8.230 nan 0.000 0.482 80 G N 3.159 111.947 108.800 -0.021 0.000 2.162 80 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 80 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 80 G C 0.353 174.972 174.900 -0.468 0.000 0.976 80 G CA 0.468 45.361 45.100 -0.345 0.000 0.655 80 G HN 0.744 nan 8.290 nan 0.000 0.533 81 K N -0.151 119.792 120.400 -0.762 0.000 2.507 81 K HA 0.670 4.990 4.320 0.001 0.000 0.252 81 K C -1.097 175.062 176.600 -0.736 0.000 0.943 81 K CA -0.871 55.108 56.287 -0.514 0.000 0.808 81 K CB 1.087 33.438 32.500 -0.248 0.000 1.142 81 K HN 0.138 nan 8.250 nan 0.000 0.426 82 Y N 0.185 120.583 120.300 0.164 0.000 2.576 82 Y HA 0.395 4.946 4.550 0.002 0.000 0.346 82 Y C -0.124 175.852 175.900 0.127 0.000 1.018 82 Y CA -0.946 57.236 58.100 0.137 0.000 1.050 82 Y CB 2.563 41.127 38.460 0.174 0.000 1.280 82 Y HN 0.319 nan 8.280 nan 0.000 0.474 83 T N 1.908 116.584 114.554 0.202 0.000 2.786 83 T HA 0.758 5.108 4.350 0.001 0.000 0.283 83 T C -0.723 173.991 174.700 0.023 0.000 0.992 83 T CA -0.686 61.487 62.100 0.122 0.000 0.954 83 T CB 0.879 69.770 68.868 0.037 0.000 0.934 83 T HN 0.737 nan 8.240 nan 0.000 0.440 84 A N 3.891 126.633 122.820 -0.131 0.000 2.331 84 A HA 0.718 5.039 4.320 0.001 0.000 0.320 84 A C 0.275 177.793 177.584 -0.111 0.000 1.138 84 A CA -1.020 50.836 52.037 -0.303 0.000 0.790 84 A CB 0.580 19.001 19.000 -0.965 0.000 1.206 84 A HN 0.849 nan 8.150 nan 0.000 0.470 85 N N 0.219 118.920 118.700 0.002 0.000 2.327 85 N HA 0.670 5.411 4.740 0.001 0.000 0.257 85 N C -0.633 175.035 175.510 0.262 0.000 1.281 85 N CA -0.192 52.898 53.050 0.067 0.000 0.942 85 N CB 0.186 38.669 38.487 -0.006 0.000 1.199 85 N HN 0.738 nan 8.380 nan 0.000 0.532 86 F N -4.330 115.707 119.950 0.146 0.000 2.650 86 F HA 0.549 5.076 4.527 0.000 0.000 0.310 86 F C -1.303 174.580 175.800 0.138 0.000 1.112 86 F CA -1.230 56.882 58.000 0.187 0.000 0.986 86 F CB 1.351 40.530 39.000 0.299 0.000 1.285 86 F HN 0.647 nan 8.300 nan 0.000 0.440 87 K N 2.197 122.783 120.400 0.311 0.000 2.292 87 K HA 0.486 4.806 4.320 0.001 0.000 0.257 87 K C -1.308 175.469 176.600 0.295 0.000 0.940 87 K CA -1.010 55.409 56.287 0.220 0.000 0.811 87 K CB 2.803 35.381 32.500 0.129 0.000 1.120 87 K HN 0.813 nan 8.250 nan 0.000 0.428 88 K N 2.704 123.266 120.400 0.270 0.000 2.322 88 K HA 0.162 4.482 4.320 0.001 0.000 0.283 88 K C -0.378 176.345 176.600 0.204 0.000 1.042 88 K CA -0.567 55.872 56.287 0.254 0.000 0.958 88 K CB 0.793 33.408 32.500 0.192 0.000 0.984 88 K HN 0.627 nan 8.250 nan 0.000 0.473 89 V N 0.375 120.430 119.914 0.235 0.000 3.040 89 V HA 0.424 4.544 4.120 0.001 0.000 0.312 89 V C -0.677 175.536 176.094 0.199 0.000 1.115 89 V CA -1.181 61.227 62.300 0.179 0.000 0.998 89 V CB 1.618 33.529 31.823 0.147 0.000 1.042 89 V HN 0.931 nan 8.190 nan 0.000 0.433 90 D N 1.465 121.937 120.400 0.120 0.000 2.393 90 D HA 0.143 4.784 4.640 0.001 0.000 0.246 90 D C 1.101 177.348 176.300 -0.088 0.000 1.275 90 D CA 0.001 54.053 54.000 0.086 0.000 0.979 90 D CB 0.569 41.403 40.800 0.057 0.000 1.101 90 D HN 0.840 nan 8.370 nan 0.000 0.505 91 K N -0.554 119.681 120.400 -0.274 0.000 2.360 91 K HA -0.116 4.204 4.320 0.001 0.000 0.201 91 K C 0.371 176.764 176.600 -0.346 0.000 1.046 91 K CA 0.762 56.633 56.287 -0.694 0.000 0.945 91 K CB -0.320 31.785 32.500 -0.659 0.000 0.750 91 K HN 0.176 nan 8.250 nan 0.000 0.464 92 N N 0.508 119.108 118.700 -0.166 0.000 2.280 92 N HA 0.052 4.793 4.740 0.001 0.000 0.192 92 N C 0.692 176.171 175.510 -0.052 0.000 1.109 92 N CA 0.888 53.882 53.050 -0.093 0.000 0.855 92 N CB 1.097 39.551 38.487 -0.056 0.000 0.974 92 N HN 0.562 nan 8.380 nan 0.000 0.482 93 G N 0.685 109.460 108.800 -0.042 0.000 2.157 93 G HA2 -0.246 3.714 3.960 0.001 0.000 0.248 93 G HA3 -0.246 3.714 3.960 0.001 0.000 0.248 93 G C -0.178 174.737 174.900 0.026 0.000 0.979 93 G CA -0.454 44.650 45.100 0.006 0.000 0.650 93 G HN 0.276 nan 8.290 nan 0.000 0.529 94 N N 0.511 119.224 118.700 0.022 0.000 2.497 94 N HA 0.334 5.074 4.740 0.001 0.000 0.268 94 N C 0.494 176.036 175.510 0.053 0.000 1.171 94 N CA 0.002 53.072 53.050 0.033 0.000 0.948 94 N CB 1.854 40.356 38.487 0.026 0.000 1.069 94 N HN 0.098 nan 8.380 nan 0.000 0.460 95 V N 3.357 123.302 119.914 0.052 0.000 2.508 95 V HA 0.027 4.147 4.120 0.001 0.000 0.281 95 V C 1.469 177.601 176.094 0.063 0.000 1.041 95 V CA 0.258 62.596 62.300 0.064 0.000 1.016 95 V CB 0.780 32.635 31.823 0.053 0.000 0.984 95 V HN 0.640 nan 8.190 nan 0.000 0.478 96 K N 3.282 123.730 120.400 0.080 0.000 2.287 96 K HA 0.272 4.592 4.320 0.001 0.000 0.199 96 K C -0.282 176.355 176.600 0.061 0.000 1.061 96 K CA 0.533 56.864 56.287 0.072 0.000 0.976 96 K CB 0.762 33.316 32.500 0.090 0.000 0.898 96 K HN 0.484 nan 8.250 nan 0.000 0.492 97 V N 1.735 121.693 119.914 0.074 0.000 2.488 97 V HA 0.365 4.486 4.120 0.001 0.000 0.293 97 V C -0.484 175.644 176.094 0.056 0.000 1.027 97 V CA -1.222 61.112 62.300 0.058 0.000 0.862 97 V CB 1.265 33.126 31.823 0.064 0.000 1.008 97 V HN 0.235 nan 8.190 nan 0.000 0.428 98 A N 4.187 127.024 122.820 0.029 0.000 2.429 98 A HA 0.541 4.862 4.320 0.001 0.000 0.242 98 A C 0.399 177.973 177.584 -0.016 0.000 1.088 98 A CA -0.141 51.905 52.037 0.016 0.000 0.784 98 A CB 0.331 19.334 19.000 0.006 0.000 1.038 98 A HN 0.828 nan 8.150 nan 0.000 0.501 99 V N 1.434 121.335 119.914 -0.023 0.000 2.644 99 V HA 0.206 4.327 4.120 0.001 0.000 0.305 99 V C 0.618 176.662 176.094 -0.083 0.000 1.053 99 V CA 1.079 63.335 62.300 -0.073 0.000 1.186 99 V CB 0.187 31.986 31.823 -0.041 0.000 0.895 99 V HN 0.914 nan 8.190 nan 0.000 0.490 100 T N 4.097 118.572 114.554 -0.133 0.000 2.971 100 T HA 0.561 4.912 4.350 0.001 0.000 0.304 100 T C -0.058 174.587 174.700 -0.092 0.000 1.038 100 T CA -0.097 61.944 62.100 -0.099 0.000 1.007 100 T CB 1.587 70.396 68.868 -0.099 0.000 1.055 100 T HN 1.000 nan 8.240 nan 0.000 0.451 101 A N 1.591 124.380 122.820 -0.052 0.000 2.553 101 A HA 0.477 4.798 4.320 0.001 0.000 0.258 101 A C 1.586 179.167 177.584 -0.006 0.000 1.069 101 A CA 0.933 52.952 52.037 -0.031 0.000 0.767 101 A CB -1.041 17.945 19.000 -0.025 0.000 0.997 101 A HN 1.871 nan 8.150 nan 0.000 0.512 102 G N 2.256 111.080 108.800 0.041 0.000 2.213 102 G HA2 -0.204 3.756 3.960 0.001 0.000 0.226 102 G HA3 -0.204 3.756 3.960 0.001 0.000 0.226 102 G C 0.013 175.000 174.900 0.146 0.000 0.992 102 G CA 0.125 45.297 45.100 0.119 0.000 0.632 102 G HN 0.797 nan 8.290 nan 0.000 0.511 103 N N 0.891 119.590 118.700 -0.002 0.000 2.527 103 N HA 0.633 5.374 4.740 0.001 0.000 0.236 103 N C -0.553 174.854 175.510 -0.172 0.000 0.999 103 N CA -0.152 52.763 53.050 -0.225 0.000 0.935 103 N CB 0.553 38.615 38.487 -0.709 0.000 1.132 103 N HN 0.723 nan 8.380 nan 0.000 0.511 104 Y N 0.049 120.467 120.300 0.197 0.000 2.638 104 Y HA 0.680 5.230 4.550 0.000 0.000 0.335 104 Y C -1.631 174.629 175.900 0.599 0.000 1.155 104 Y CA -1.626 56.661 58.100 0.312 0.000 1.046 104 Y CB 0.784 39.291 38.460 0.079 0.000 1.303 104 Y HN 0.301 nan 8.280 nan 0.000 0.460 105 Y N -0.785 119.787 120.300 0.452 0.000 2.512 105 Y HA 0.777 5.327 4.550 0.001 0.000 0.348 105 Y C -0.426 175.736 175.900 0.436 0.000 0.990 105 Y CA -1.071 57.209 58.100 0.300 0.000 1.033 105 Y CB 1.396 39.978 38.460 0.203 0.000 1.259 105 Y HN 0.886 nan 8.280 nan 0.000 0.461 106 T N 0.013 114.880 114.554 0.522 0.000 2.913 106 T HA 0.606 4.956 4.350 0.001 0.000 0.287 106 T C -1.247 173.793 174.700 0.567 0.000 1.008 106 T CA -0.344 62.028 62.100 0.454 0.000 1.067 106 T CB 1.154 70.248 68.868 0.377 0.000 0.996 106 T HN 0.712 nan 8.240 nan 0.000 0.513 107 F N 1.159 121.314 119.950 0.341 0.000 2.653 107 F HA 0.479 5.006 4.527 0.001 0.000 0.327 107 F C -0.874 175.082 175.800 0.259 0.000 1.195 107 F CA -0.352 57.860 58.000 0.353 0.000 0.993 107 F CB 1.868 41.152 39.000 0.474 0.000 1.259 107 F HN 0.774 nan 8.300 nan 0.000 0.478 108 T N 5.560 120.045 114.554 -0.116 0.000 2.812 108 T HA 0.440 4.790 4.350 0.001 0.000 0.282 108 T C -0.936 173.545 174.700 -0.365 0.000 0.990 108 T CA -0.586 61.426 62.100 -0.146 0.000 0.960 108 T CB 1.735 70.551 68.868 -0.087 0.000 0.948 108 T HN 0.261 nan 8.240 nan 0.000 0.438 109 V N 5.476 125.134 119.914 -0.428 0.000 2.339 109 V HA 0.177 4.297 4.120 0.001 0.000 0.261 109 V C 1.147 177.007 176.094 -0.391 0.000 1.058 109 V CA -0.127 61.828 62.300 -0.574 0.000 0.897 109 V CB 0.333 31.538 31.823 -1.029 0.000 1.052 109 V HN 0.966 nan 8.190 nan 0.000 0.480 110 M N 3.776 123.262 119.600 -0.189 0.000 2.388 110 M HA 0.138 4.619 4.480 0.001 0.000 0.265 110 M C 0.192 176.525 176.300 0.054 0.000 1.088 110 M CA 1.407 56.680 55.300 -0.044 0.000 1.134 110 M CB 0.257 32.888 32.600 0.051 0.000 1.384 110 M HN 0.642 nan 8.290 nan 0.000 0.447 111 Y N -0.391 119.862 120.300 -0.079 0.000 2.521 111 Y HA 0.602 5.153 4.550 0.001 0.000 0.332 111 Y C -1.928 173.982 175.900 0.016 0.000 1.121 111 Y CA -1.356 56.738 58.100 -0.010 0.000 1.037 111 Y CB 1.253 39.708 38.460 -0.008 0.000 1.330 111 Y HN -0.077 nan 8.280 nan 0.000 0.452 112 A N 4.253 126.522 122.820 -0.918 0.000 2.589 112 A HA 0.712 5.033 4.320 0.001 0.000 0.296 112 A C -1.799 175.447 177.584 -0.564 0.000 1.062 112 A CA -0.186 51.562 52.037 -0.481 0.000 0.686 112 A CB 1.516 20.574 19.000 0.097 0.000 1.282 112 A HN 0.846 nan 8.150 nan 0.000 0.404 113 D N -0.711 119.614 120.400 -0.125 0.000 2.904 113 D HA 0.355 4.996 4.640 0.001 0.000 0.290 113 D C -0.135 176.285 176.300 0.199 0.000 1.180 113 D CA -0.240 53.786 54.000 0.044 0.000 1.065 113 D CB 0.093 40.961 40.800 0.113 0.000 1.386 113 D HN 0.199 nan 8.370 nan 0.000 0.599 114 D N -0.906 119.578 120.400 0.141 0.000 2.264 114 D HA -0.091 4.550 4.640 0.001 0.000 0.208 114 D C 1.272 177.628 176.300 0.094 0.000 0.966 114 D CA 1.802 55.862 54.000 0.100 0.000 0.864 114 D CB 0.160 40.984 40.800 0.040 0.000 0.933 114 D HN 0.384 nan 8.370 nan 0.000 0.499 115 S N -0.884 114.925 115.700 0.182 0.000 2.549 115 S HA 0.099 4.570 4.470 0.001 0.000 0.225 115 S C 0.628 175.466 174.600 0.397 0.000 1.039 115 S CA -0.228 58.072 58.200 0.167 0.000 0.942 115 S CB 0.606 63.874 63.200 0.113 0.000 0.881 115 S HN 0.132 nan 8.310 nan 0.000 0.503 116 S N 0.079 116.087 115.700 0.513 0.000 2.607 116 S HA 0.918 5.389 4.470 0.001 0.000 0.273 116 S C -0.799 173.974 174.600 0.288 0.000 1.148 116 S CA -0.360 58.111 58.200 0.451 0.000 0.833 116 S CB 1.466 64.845 63.200 0.299 0.000 1.130 116 S HN 1.316 nan 8.310 nan 0.000 0.470 117 A N 0.335 123.211 122.820 0.093 0.000 2.612 117 A HA 0.795 5.116 4.320 0.001 0.000 0.293 117 A C -2.069 175.543 177.584 0.046 0.000 1.075 117 A CA -0.692 51.331 52.037 -0.024 0.000 0.680 117 A CB 1.445 20.192 19.000 -0.420 0.000 1.279 117 A HN 1.532 nan 8.150 nan 0.000 0.411 118 L N 1.905 123.175 121.223 0.078 0.000 2.356 118 L HA 0.868 5.208 4.340 0.001 0.000 0.277 118 L C -0.726 176.136 176.870 -0.014 0.000 0.996 118 L CA -0.431 54.457 54.840 0.080 0.000 0.822 118 L CB 1.258 43.394 42.059 0.128 0.000 1.256 118 L HN 0.788 nan 8.230 nan 0.000 0.413 119 I N 0.809 121.361 120.570 -0.030 0.000 2.892 119 I HA 0.581 4.752 4.170 0.001 0.000 0.306 119 I C -1.260 174.822 176.117 -0.058 0.000 1.078 119 I CA -0.698 60.479 61.300 -0.205 0.000 1.032 119 I CB 2.143 39.837 38.000 -0.511 0.000 1.229 119 I HN 0.690 nan 8.210 nan 0.000 0.435 120 H N 3.902 122.805 119.070 -0.277 0.000 2.538 120 H HA 0.716 5.273 4.556 0.001 0.000 0.353 120 H C -1.991 173.150 175.328 -0.312 0.000 1.109 120 H CA -0.594 55.248 56.048 -0.344 0.000 1.192 120 H CB 2.293 31.864 29.762 -0.319 0.000 1.555 120 H HN 0.573 nan 8.280 nan 0.000 0.518 121 V N 4.896 124.369 119.914 -0.735 0.000 2.588 121 V HA 0.177 4.298 4.120 0.001 0.000 0.304 121 V C -0.346 175.448 176.094 -0.501 0.000 1.042 121 V CA -0.808 61.278 62.300 -0.357 0.000 0.877 121 V CB 1.558 33.257 31.823 -0.207 0.000 0.996 121 V HN 0.873 nan 8.190 nan 0.000 0.425 122 c N 7.273 125.798 118.600 -0.124 0.000 2.291 122 c HA 0.707 5.278 4.570 0.001 0.000 0.322 122 c C -0.386 173.665 174.090 -0.065 0.000 1.205 122 c CA -0.643 55.617 56.329 -0.114 0.000 1.495 122 c CB -0.193 42.355 42.510 0.064 0.000 2.127 122 c HN 0.839 nan 8.230 nan 0.000 0.452 123 L N 7.549 128.662 121.223 -0.183 0.000 2.305 123 L HA 0.556 4.897 4.340 0.001 0.000 0.281 123 L C -0.282 176.385 176.870 -0.339 0.000 1.085 123 L CA 0.702 55.462 54.840 -0.133 0.000 0.813 123 L CB 0.339 42.302 42.059 -0.160 0.000 1.157 123 L HN 0.653 nan 8.230 nan 0.000 0.436 124 H N 5.032 123.983 119.070 -0.198 0.000 2.529 124 H HA 0.404 4.961 4.556 0.000 0.000 0.348 124 H C -0.867 174.436 175.328 -0.042 0.000 1.079 124 H CA -0.814 55.093 56.048 -0.234 0.000 1.198 124 H CB 1.643 31.041 29.762 -0.607 0.000 1.521 124 H HN 0.515 nan 8.280 nan 0.000 0.514 125 K N 2.349 122.817 120.400 0.113 0.000 2.575 125 K HA 0.348 4.669 4.320 0.001 0.000 0.236 125 K C 0.653 177.305 176.600 0.086 0.000 0.976 125 K CA -0.174 56.191 56.287 0.131 0.000 0.985 125 K CB 2.051 34.621 32.500 0.116 0.000 1.198 125 K HN 0.977 nan 8.250 nan 0.000 0.464 126 G N 3.103 111.958 108.800 0.092 0.000 2.591 126 G HA2 -0.411 3.549 3.960 0.001 0.000 0.298 126 G HA3 -0.411 3.549 3.960 0.001 0.000 0.298 126 G C 0.460 175.420 174.900 0.100 0.000 1.195 126 G CA 0.416 45.564 45.100 0.080 0.000 0.989 126 G HN 0.729 nan 8.290 nan 0.000 0.551 127 N N 1.042 119.786 118.700 0.073 0.000 2.412 127 N HA 0.084 4.824 4.740 0.001 0.000 0.184 127 N C 0.095 175.645 175.510 0.068 0.000 1.101 127 N CA 0.123 53.219 53.050 0.076 0.000 0.881 127 N CB 0.126 38.643 38.487 0.050 0.000 0.969 127 N HN 0.178 nan 8.380 nan 0.000 0.459 128 K N 1.998 122.427 120.400 0.048 0.000 2.144 128 K HA 0.186 4.507 4.320 0.001 0.000 0.270 128 K C -0.197 176.390 176.600 -0.023 0.000 1.005 128 K CA -0.192 56.100 56.287 0.008 0.000 0.932 128 K CB 1.031 33.525 32.500 -0.009 0.000 1.021 128 K HN 0.198 nan 8.250 nan 0.000 0.462 129 D N -0.827 119.518 120.400 -0.092 0.000 2.531 129 D HA 0.301 4.941 4.640 0.001 0.000 0.244 129 D C -0.378 175.815 176.300 -0.178 0.000 1.090 129 D CA -0.775 53.092 54.000 -0.222 0.000 0.989 129 D CB 0.809 41.370 40.800 -0.397 0.000 1.433 129 D HN 0.176 nan 8.370 nan 0.000 0.492 130 L N 0.486 121.580 121.223 -0.215 0.000 2.872 130 L HA 0.549 4.890 4.340 0.001 0.000 0.245 130 L C 0.702 177.462 176.870 -0.182 0.000 1.211 130 L CA 0.906 55.638 54.840 -0.181 0.000 1.013 130 L CB -0.357 41.589 42.059 -0.188 0.000 1.326 130 L HN 0.942 nan 8.230 nan 0.000 0.525 131 G N -0.533 108.161 108.800 -0.178 0.000 2.829 131 G HA2 -0.222 3.739 3.960 0.001 0.000 0.628 131 G HA3 -0.222 3.739 3.960 0.001 0.000 0.628 131 G C -0.717 174.072 174.900 -0.186 0.000 1.412 131 G CA -0.479 44.535 45.100 -0.144 0.000 0.864 131 G HN 0.197 nan 8.290 nan 0.000 0.544 132 D N 0.145 120.462 120.400 -0.139 0.000 2.358 132 D HA 0.300 4.940 4.640 0.001 0.000 0.258 132 D C 0.090 176.160 176.300 -0.383 0.000 1.223 132 D CA 0.283 54.134 54.000 -0.248 0.000 0.886 132 D CB 1.634 42.421 40.800 -0.023 0.000 1.120 132 D HN 0.364 nan 8.370 nan 0.000 0.482 133 L N 4.596 125.457 121.223 -0.604 0.000 2.298 133 L HA 0.299 4.639 4.340 0.001 0.000 0.284 133 L C -1.511 175.042 176.870 -0.527 0.000 1.013 133 L CA -0.640 53.946 54.840 -0.423 0.000 0.824 133 L CB 0.790 42.657 42.059 -0.321 0.000 1.221 133 L HN 0.177 nan 8.230 nan 0.000 0.418 134 Y N 3.715 123.935 120.300 -0.134 0.000 2.387 134 Y HA 0.790 5.340 4.550 0.000 0.000 0.330 134 Y C 0.356 176.325 175.900 0.116 0.000 1.133 134 Y CA -0.352 57.752 58.100 0.006 0.000 1.152 134 Y CB 1.951 40.471 38.460 0.101 0.000 1.215 134 Y HN 0.727 nan 8.280 nan 0.000 0.466 135 A N 1.876 124.898 122.820 0.336 0.000 2.455 135 A HA 0.696 5.017 4.320 0.001 0.000 0.300 135 A C -1.668 176.098 177.584 0.304 0.000 1.040 135 A CA -0.710 51.527 52.037 0.334 0.000 0.697 135 A CB 0.926 20.026 19.000 0.166 0.000 1.265 135 A HN 0.489 nan 8.150 nan 0.000 0.407 136 V N 3.535 123.651 119.914 0.338 0.000 2.432 136 V HA 0.393 4.513 4.120 0.001 0.000 0.275 136 V C -0.039 176.176 176.094 0.203 0.000 1.043 136 V CA -0.006 62.423 62.300 0.214 0.000 0.925 136 V CB 0.800 32.746 31.823 0.205 0.000 0.985 136 V HN 0.714 nan 8.190 nan 0.000 0.466 137 L N 4.825 126.133 121.223 0.142 0.000 2.330 137 L HA 0.681 5.022 4.340 0.001 0.000 0.271 137 L C -0.072 176.990 176.870 0.320 0.000 1.013 137 L CA -0.529 54.428 54.840 0.194 0.000 0.816 137 L CB 1.815 43.864 42.059 -0.016 0.000 1.287 137 L HN 0.581 nan 8.230 nan 0.000 0.435 138 N N 0.331 119.302 118.700 0.452 0.000 2.329 138 N HA 0.314 5.055 4.740 0.001 0.000 0.282 138 N C 0.101 175.879 175.510 0.447 0.000 1.198 138 N CA -0.634 52.691 53.050 0.458 0.000 0.790 138 N CB 2.583 41.234 38.487 0.272 0.000 1.579 138 N HN 0.508 nan 8.380 nan 0.000 0.475 139 R N 0.430 121.048 120.500 0.197 0.000 2.189 139 R HA 0.026 4.366 4.340 0.001 0.000 0.218 139 R C 0.233 176.630 176.300 0.162 0.000 1.074 139 R CA 0.657 56.725 56.100 -0.053 0.000 0.991 139 R CB -0.779 29.372 30.300 -0.248 0.000 0.883 139 R HN 0.491 nan 8.270 nan 0.000 0.457 140 N N 1.526 120.320 118.700 0.156 0.000 2.424 140 N HA 0.011 4.752 4.740 0.001 0.000 0.271 140 N C 0.750 176.257 175.510 -0.004 0.000 0.985 140 N CA -0.087 53.002 53.050 0.065 0.000 0.921 140 N CB 1.504 40.007 38.487 0.028 0.000 1.149 140 N HN 0.063 nan 8.380 nan 0.000 0.492 141 K N 2.065 122.255 120.400 -0.350 0.000 2.280 141 K HA -0.057 4.264 4.320 0.001 0.000 0.202 141 K C -0.269 176.246 176.600 -0.142 0.000 1.047 141 K CA 1.222 57.178 56.287 -0.551 0.000 0.942 141 K CB 0.283 32.132 32.500 -1.086 0.000 0.739 141 K HN 0.350 nan 8.250 nan 0.000 0.457 142 D N 0.938 121.290 120.400 -0.079 0.000 2.369 142 D HA 0.135 4.775 4.640 0.001 0.000 0.211 142 D C -0.201 176.113 176.300 0.023 0.000 1.077 142 D CA 0.071 54.064 54.000 -0.011 0.000 0.842 142 D CB 0.721 41.510 40.800 -0.019 0.000 0.947 142 D HN 0.346 nan 8.370 nan 0.000 0.509 143 A N 1.096 123.938 122.820 0.037 0.000 2.454 143 A HA 0.519 4.839 4.320 0.001 0.000 0.260 143 A C 0.614 178.235 177.584 0.062 0.000 1.106 143 A CA -0.315 51.751 52.037 0.048 0.000 0.780 143 A CB 0.386 19.423 19.000 0.062 0.000 1.044 143 A HN 0.153 nan 8.150 nan 0.000 0.498 144 A N 2.422 125.270 122.820 0.046 0.000 2.462 144 A HA 0.541 4.862 4.320 0.001 0.000 0.243 144 A C 0.935 178.519 177.584 0.000 0.000 1.076 144 A CA 0.209 52.273 52.037 0.045 0.000 0.773 144 A CB -0.144 18.876 19.000 0.032 0.000 1.010 144 A HN 2.177 nan 8.150 nan 0.000 0.493 145 A N 2.170 124.963 122.820 -0.044 0.000 2.524 145 A HA 0.497 4.818 4.320 0.001 0.000 0.250 145 A C 0.961 178.399 177.584 -0.243 0.000 1.078 145 A CA 0.438 52.351 52.037 -0.207 0.000 0.761 145 A CB -0.476 18.178 19.000 -0.577 0.000 1.012 145 A HN 1.594 nan 8.150 nan 0.000 0.500 146 G N 0.991 109.687 108.800 -0.173 0.000 2.537 146 G HA2 0.401 4.362 3.960 0.001 0.000 0.297 146 G HA3 0.401 4.362 3.960 0.001 0.000 0.297 146 G C 0.628 175.408 174.900 -0.199 0.000 1.310 146 G CA 0.330 45.344 45.100 -0.143 0.000 1.027 146 G HN 0.757 nan 8.290 nan 0.000 0.505 147 D N -0.487 119.825 120.400 -0.146 0.000 2.144 147 D HA -0.130 4.511 4.640 0.001 0.000 0.200 147 D C 1.776 177.961 176.300 -0.191 0.000 0.978 147 D CA 1.060 54.965 54.000 -0.157 0.000 0.833 147 D CB -0.113 40.625 40.800 -0.103 0.000 0.961 147 D HN 0.465 nan 8.370 nan 0.000 0.470 148 K N 0.271 120.572 120.400 -0.166 0.000 2.002 148 K HA -0.065 4.256 4.320 0.001 0.000 0.209 148 K C 2.332 178.627 176.600 -0.509 0.000 1.048 148 K CA 1.010 57.143 56.287 -0.257 0.000 0.930 148 K CB -0.305 32.151 32.500 -0.073 0.000 0.714 148 K HN 0.033 nan 8.250 nan 0.000 0.438 149 V N 1.877 121.567 119.914 -0.373 0.000 2.453 149 V HA -0.191 3.929 4.120 0.001 0.000 0.247 149 V C 1.824 177.680 176.094 -0.397 0.000 1.048 149 V CA 1.623 63.688 62.300 -0.393 0.000 1.049 149 V CB -0.180 31.559 31.823 -0.140 0.000 0.672 149 V HN 0.255 nan 8.190 nan 0.000 0.457 150 K N -0.252 119.892 120.400 -0.426 0.000 2.097 150 K HA -0.118 4.202 4.320 0.001 0.000 0.206 150 K C 2.319 178.749 176.600 -0.284 0.000 1.049 150 K CA 1.666 57.688 56.287 -0.443 0.000 0.933 150 K CB -0.281 31.925 32.500 -0.491 0.000 0.717 150 K HN 0.428 nan 8.250 nan 0.000 0.442 151 S N 0.908 116.448 115.700 -0.267 0.000 2.382 151 S HA -0.133 4.338 4.470 0.001 0.000 0.228 151 S C 2.095 176.568 174.600 -0.212 0.000 1.027 151 S CA 1.184 59.261 58.200 -0.205 0.000 0.991 151 S CB -0.164 62.925 63.200 -0.186 0.000 0.823 151 S HN 0.428 nan 8.310 nan 0.000 0.469 152 A N 1.055 123.687 122.820 -0.314 0.000 1.933 152 A HA -0.034 4.287 4.320 0.001 0.000 0.218 152 A C 2.297 179.795 177.584 -0.143 0.000 1.175 152 A CA 1.312 53.200 52.037 -0.249 0.000 0.628 152 A CB -0.798 17.971 19.000 -0.385 0.000 0.814 152 A HN 0.345 nan 8.150 nan 0.000 0.444 153 V N -0.343 119.470 119.914 -0.169 0.000 2.295 153 V HA -0.224 3.896 4.120 0.001 0.000 0.246 153 V C 2.788 178.833 176.094 -0.082 0.000 1.049 153 V CA 2.338 64.562 62.300 -0.126 0.000 1.024 153 V CB -0.811 30.892 31.823 -0.200 0.000 0.648 153 V HN 0.556 nan 8.190 nan 0.000 0.447 154 S N 0.078 115.726 115.700 -0.085 0.000 2.368 154 S HA -0.167 4.304 4.470 0.001 0.000 0.225 154 S C 2.153 176.723 174.600 -0.050 0.000 1.030 154 S CA 1.412 59.579 58.200 -0.056 0.000 0.999 154 S CB -0.458 62.706 63.200 -0.060 0.000 0.844 154 S HN 0.657 nan 8.310 nan 0.000 0.459 155 A N 0.889 123.673 122.820 -0.060 0.000 2.067 155 A HA 0.241 4.562 4.320 0.001 0.000 0.219 155 A C 2.014 179.582 177.584 -0.027 0.000 1.158 155 A CA 1.343 53.356 52.037 -0.040 0.000 0.661 155 A CB -0.568 18.409 19.000 -0.039 0.000 0.801 155 A HN 0.489 nan 8.150 nan 0.000 0.452 156 A N -0.540 122.259 122.820 -0.036 0.000 2.259 156 A HA 0.335 4.656 4.320 0.001 0.000 0.208 156 A C 1.314 178.869 177.584 -0.047 0.000 1.201 156 A CA 1.409 53.425 52.037 -0.035 0.000 0.824 156 A CB -1.175 17.793 19.000 -0.054 0.000 0.838 156 A HN 1.675 nan 8.150 nan 0.000 0.485 157 T N -3.208 111.324 114.554 -0.037 0.000 4.194 157 T HA -0.178 4.172 4.350 0.001 0.000 0.339 157 T C -0.099 174.578 174.700 -0.038 0.000 0.757 157 T CA 1.350 63.432 62.100 -0.029 0.000 1.931 157 T CB -2.916 65.941 68.868 -0.018 0.000 1.886 157 T HN 0.430 nan 8.240 nan 0.000 0.878 158 L N -0.621 120.578 121.223 -0.041 0.000 2.271 158 L HA 0.835 5.175 4.340 0.001 0.000 0.265 158 L C 0.146 177.040 176.870 0.040 0.000 1.013 158 L CA -1.384 53.450 54.840 -0.010 0.000 0.820 158 L CB 1.355 43.405 42.059 -0.014 0.000 1.352 158 L HN 0.133 nan 8.230 nan 0.000 0.443 159 E N 0.365 120.625 120.200 0.100 0.000 2.216 159 E HA 0.133 4.484 4.350 0.001 0.000 0.260 159 E C -0.014 176.680 176.600 0.157 0.000 0.880 159 E CA -0.404 56.052 56.400 0.093 0.000 0.765 159 E CB 1.879 31.611 29.700 0.054 0.000 1.174 159 E HN 0.433 nan 8.360 nan 0.000 0.417 160 F N 3.430 123.336 119.950 -0.074 0.000 2.202 160 F HA -0.254 4.273 4.527 0.001 0.000 0.301 160 F C 2.163 177.961 175.800 -0.005 0.000 1.082 160 F CA 2.005 59.885 58.000 -0.200 0.000 1.313 160 F CB 0.096 38.922 39.000 -0.291 0.000 1.024 160 F HN 0.443 nan 8.300 nan 0.000 0.495 161 S N -0.277 115.407 115.700 -0.027 0.000 2.420 161 S HA -0.259 4.212 4.470 0.001 0.000 0.237 161 S C 1.774 176.309 174.600 -0.108 0.000 1.023 161 S CA 1.501 59.655 58.200 -0.075 0.000 0.991 161 S CB -0.699 62.503 63.200 0.003 0.000 0.792 161 S HN 0.583 nan 8.310 nan 0.000 0.488 162 K N -0.360 120.018 120.400 -0.037 0.000 2.379 162 K HA 0.249 4.570 4.320 0.001 0.000 0.194 162 K C -0.417 176.132 176.600 -0.084 0.000 1.031 162 K CA -0.217 56.043 56.287 -0.045 0.000 1.037 162 K CB -0.008 32.479 32.500 -0.021 0.000 0.824 162 K HN 0.310 nan 8.250 nan 0.000 0.516 163 F N 1.562 121.281 119.950 -0.384 0.000 2.506 163 F HA 0.035 4.563 4.527 0.001 0.000 0.351 163 F C 0.870 176.399 175.800 -0.452 0.000 1.136 163 F CA -0.761 56.990 58.000 -0.415 0.000 1.298 163 F CB 0.296 38.991 39.000 -0.509 0.000 1.145 163 F HN -0.172 nan 8.300 nan 0.000 0.593 164 I N 1.926 122.257 120.570 -0.398 0.000 2.342 164 I HA 0.112 4.282 4.170 0.001 0.000 0.291 164 I C 0.377 176.266 176.117 -0.380 0.000 1.010 164 I CA -0.568 60.446 61.300 -0.477 0.000 1.308 164 I CB 0.651 38.183 38.000 -0.781 0.000 1.400 164 I HN 0.407 nan 8.210 nan 0.000 0.488 165 S N 3.518 119.120 115.700 -0.162 0.000 2.580 165 S HA 0.240 4.711 4.470 0.001 0.000 0.274 165 S C 1.227 175.876 174.600 0.082 0.000 1.329 165 S CA -0.125 58.072 58.200 -0.004 0.000 1.036 165 S CB 0.541 63.757 63.200 0.028 0.000 0.919 165 S HN 0.781 nan 8.310 nan 0.000 0.515 166 T N 1.054 115.724 114.554 0.193 0.000 3.086 166 T HA 0.132 4.482 4.350 0.001 0.000 0.250 166 T C 1.325 176.127 174.700 0.169 0.000 1.074 166 T CA 0.124 62.369 62.100 0.241 0.000 0.988 166 T CB -0.175 68.886 68.868 0.321 0.000 0.988 166 T HN 0.777 nan 8.240 nan 0.000 0.530 167 K N 1.533 122.011 120.400 0.131 0.000 2.365 167 K HA 0.038 4.359 4.320 0.001 0.000 0.199 167 K C 1.130 177.775 176.600 0.075 0.000 1.045 167 K CA 0.884 57.234 56.287 0.104 0.000 0.962 167 K CB -0.061 32.493 32.500 0.091 0.000 0.759 167 K HN 0.382 nan 8.250 nan 0.000 0.469 168 E N 0.803 121.044 120.200 0.068 0.000 2.437 168 E HA 0.109 4.459 4.350 0.001 0.000 0.195 168 E C -0.127 176.501 176.600 0.047 0.000 1.029 168 E CA -0.283 56.146 56.400 0.048 0.000 0.948 168 E CB 0.366 30.088 29.700 0.038 0.000 1.082 168 E HN 0.331 nan 8.360 nan 0.000 0.456 169 N N 0.688 119.422 118.700 0.057 0.000 2.187 169 N HA 0.049 4.790 4.740 0.001 0.000 0.212 169 N C -0.463 175.068 175.510 0.034 0.000 1.152 169 N CA 0.009 53.089 53.050 0.050 0.000 0.872 169 N CB 0.449 38.977 38.487 0.069 0.000 1.025 169 N HN 0.137 nan 8.380 nan 0.000 0.514 170 N N -0.327 118.385 118.700 0.020 0.000 2.708 170 N HA -0.177 4.563 4.740 0.001 0.000 0.249 170 N C -0.812 174.665 175.510 -0.055 0.000 1.097 170 N CA 0.448 53.494 53.050 -0.007 0.000 0.710 170 N CB -1.687 36.799 38.487 -0.002 0.000 1.032 170 N HN 0.268 nan 8.380 nan 0.000 0.551 171 c N 0.728 119.282 118.600 -0.076 0.000 2.644 171 c HA 0.633 5.204 4.570 0.001 0.000 0.417 171 c C 1.178 174.990 174.090 -0.463 0.000 1.304 171 c CA -0.433 55.741 56.329 -0.258 0.000 2.035 171 c CB -0.070 42.278 42.510 -0.270 0.000 2.673 171 c HN 0.492 nan 8.230 nan 0.000 0.602 172 A N 2.933 125.402 122.820 -0.585 0.000 2.371 172 A HA 0.819 5.139 4.320 0.001 0.000 0.311 172 A C -1.395 175.852 177.584 -0.561 0.000 1.068 172 A CA -0.389 51.380 52.037 -0.447 0.000 0.744 172 A CB 0.652 19.508 19.000 -0.241 0.000 1.239 172 A HN 0.812 nan 8.150 nan 0.000 0.435 173 Y N 0.333 120.569 120.300 -0.106 0.000 2.485 173 Y HA 0.485 5.036 4.550 0.001 0.000 0.345 173 Y C -0.085 175.720 175.900 -0.159 0.000 0.998 173 Y CA -0.873 57.119 58.100 -0.180 0.000 1.059 173 Y CB 1.900 40.386 38.460 0.042 0.000 1.234 173 Y HN 0.627 nan 8.280 nan 0.000 0.461 174 D N 1.656 122.009 120.400 -0.079 0.000 2.499 174 D HA 0.139 4.779 4.640 0.001 0.000 0.225 174 D C 0.214 176.518 176.300 0.007 0.000 1.124 174 D CA -0.024 53.958 54.000 -0.030 0.000 0.938 174 D CB 0.125 40.900 40.800 -0.041 0.000 1.014 174 D HN 0.527 nan 8.370 nan 0.000 0.517 175 N N 2.375 121.097 118.700 0.037 0.000 2.166 175 N HA -0.144 4.597 4.740 0.001 0.000 0.186 175 N C 0.880 176.382 175.510 -0.013 0.000 1.019 175 N CA 0.830 53.887 53.050 0.012 0.000 0.856 175 N CB 0.169 38.672 38.487 0.026 0.000 0.993 175 N HN 0.551 nan 8.380 nan 0.000 0.426 176 D N 0.174 120.566 120.400 -0.014 0.000 2.117 176 D HA -0.109 4.531 4.640 0.001 0.000 0.197 176 D C 1.878 178.157 176.300 -0.035 0.000 0.987 176 D CA 0.903 54.887 54.000 -0.025 0.000 0.829 176 D CB -0.254 40.530 40.800 -0.026 0.000 0.961 176 D HN 0.200 nan 8.370 nan 0.000 0.460 177 S N 0.496 116.168 115.700 -0.047 0.000 2.368 177 S HA -0.105 4.366 4.470 0.001 0.000 0.225 177 S C 2.260 176.841 174.600 -0.032 0.000 1.030 177 S CA 0.539 58.686 58.200 -0.089 0.000 0.999 177 S CB -0.314 62.758 63.200 -0.212 0.000 0.844 177 S HN 0.172 nan 8.310 nan 0.000 0.459 178 L N 0.733 121.976 121.223 0.033 0.000 2.046 178 L HA -0.100 4.240 4.340 0.001 0.000 0.208 178 L C 2.807 179.691 176.870 0.024 0.000 1.077 178 L CA 1.593 56.475 54.840 0.070 0.000 0.747 178 L CB -0.429 41.661 42.059 0.053 0.000 0.896 178 L HN 0.322 nan 8.230 nan 0.000 0.432 179 K N -0.223 120.171 120.400 -0.010 0.000 2.057 179 K HA -0.141 4.179 4.320 0.001 0.000 0.206 179 K C 2.342 178.938 176.600 -0.007 0.000 1.050 179 K CA 1.714 57.991 56.287 -0.017 0.000 0.935 179 K CB -0.178 32.302 32.500 -0.034 0.000 0.715 179 K HN 0.368 nan 8.250 nan 0.000 0.439 180 S N 1.230 116.921 115.700 -0.014 0.000 2.406 180 S HA -0.059 4.412 4.470 0.001 0.000 0.228 180 S C 1.997 176.595 174.600 -0.002 0.000 1.020 180 S CA 0.659 58.851 58.200 -0.014 0.000 0.965 180 S CB -0.480 62.704 63.200 -0.027 0.000 0.798 180 S HN 0.180 nan 8.310 nan 0.000 0.488 181 L N 0.825 122.052 121.223 0.005 0.000 2.265 181 L HA 0.005 4.346 4.340 0.001 0.000 0.215 181 L C 2.368 179.268 176.870 0.050 0.000 1.117 181 L CA 0.778 55.637 54.840 0.031 0.000 0.782 181 L CB -0.641 41.454 42.059 0.061 0.000 0.914 181 L HN 0.343 nan 8.230 nan 0.000 0.441 182 L N -0.291 120.960 121.223 0.046 0.000 2.187 182 L HA -0.215 4.126 4.340 0.001 0.000 0.213 182 L C 2.580 179.473 176.870 0.037 0.000 1.100 182 L CA 1.859 56.728 54.840 0.049 0.000 0.765 182 L CB -0.836 41.248 42.059 0.041 0.000 0.904 182 L HN 0.477 nan 8.230 nan 0.000 0.437 183 T N -4.296 110.273 114.554 0.026 0.000 3.100 183 T HA 0.065 4.415 4.350 0.001 0.000 0.253 183 T C 0.978 175.691 174.700 0.022 0.000 1.118 183 T CA -0.111 62.000 62.100 0.019 0.000 1.058 183 T CB 0.211 69.084 68.868 0.010 0.000 0.953 183 T HN -0.030 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.418 120.400 0.030 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.306 56.287 0.032 0.000 0.838 184 K CB 0.000 32.519 32.500 0.032 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543