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 2op4_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGSE LVRPGASVKL ScKASGYTFT TYWIHWVKQR PGQGLEWIGT DATA SEQUENCE IPGSDNTYYD EKFKNKATLT VDTSSSTAFM QLTSEDSAVY FcTRGSLYYF DATA SEQUENCE GYWGQGTLVT VSAAKTTPPS VYPLAPGSXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSXSG VHTFPAVXXL QSDLYTLTSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTKVD KKIXXVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 V N 3.097 122.919 119.914 -0.153 0.000 2.485 2 V HA 0.233 4.382 4.120 0.048 0.000 0.287 2 V C -0.090 175.868 176.094 -0.226 0.000 1.022 2 V CA 0.814 62.926 62.300 -0.312 0.000 1.067 2 V CB 0.701 31.906 31.823 -1.031 0.000 0.967 2 V HN 0.305 nan 8.190 nan 0.000 0.479 3 Q N 4.271 124.019 119.800 -0.087 0.000 2.309 3 Q HA 0.618 4.987 4.340 0.048 0.000 0.273 3 Q C -1.735 174.264 176.000 -0.002 0.000 1.040 3 Q CA -0.602 55.187 55.803 -0.024 0.000 0.834 3 Q CB 2.211 30.939 28.738 -0.017 0.000 1.345 3 Q HN 0.696 nan 8.270 nan 0.000 0.414 4 L N 3.185 124.421 121.223 0.022 0.000 2.342 4 L HA 0.485 4.854 4.340 0.048 0.000 0.276 4 L C -0.813 176.065 176.870 0.014 0.000 0.997 4 L CA -0.456 54.390 54.840 0.011 0.000 0.838 4 L CB 1.861 43.940 42.059 0.033 0.000 1.224 4 L HN 0.524 nan 8.230 nan 0.000 0.416 5 Q N 3.948 123.735 119.800 -0.022 0.000 2.425 5 Q HA 0.373 4.742 4.340 0.048 0.000 0.254 5 Q C -1.075 174.928 176.000 0.005 0.000 1.032 5 Q CA -0.377 55.424 55.803 -0.004 0.000 0.798 5 Q CB 2.000 30.725 28.738 -0.023 0.000 1.210 5 Q HN 0.536 nan 8.270 nan 0.000 0.491 6 Q N 0.933 120.758 119.800 0.043 0.000 2.282 6 Q HA 0.358 4.727 4.340 0.048 0.000 0.260 6 Q C -0.405 175.635 176.000 0.066 0.000 0.964 6 Q CA -0.716 55.128 55.803 0.069 0.000 0.880 6 Q CB 1.858 30.658 28.738 0.104 0.000 1.286 6 Q HN 0.604 nan 8.270 nan 0.000 0.445 7 S N 0.627 116.368 115.700 0.068 0.000 2.558 7 S HA -0.002 4.497 4.470 0.048 0.000 0.293 7 S C 1.287 175.923 174.600 0.060 0.000 1.292 7 S CA -0.196 58.039 58.200 0.059 0.000 1.063 7 S CB 0.798 64.036 63.200 0.063 0.000 0.831 7 S HN 0.888 nan 8.310 nan 0.000 0.499 8 G N 2.228 111.057 108.800 0.048 0.000 2.491 8 G HA2 0.064 4.053 3.960 0.048 0.000 0.218 8 G HA3 0.064 4.053 3.960 0.048 0.000 0.218 8 G C 0.487 175.415 174.900 0.046 0.000 1.180 8 G CA 0.899 46.025 45.100 0.044 0.000 0.774 8 G HN 1.429 nan 8.290 nan 0.000 0.562 9 S N -2.209 113.519 115.700 0.047 0.000 2.596 9 S HA 0.688 5.187 4.470 0.048 0.000 0.270 9 S C -1.471 173.165 174.600 0.060 0.000 1.155 9 S CA -0.882 57.351 58.200 0.055 0.000 0.827 9 S CB 3.025 66.252 63.200 0.044 0.000 1.130 9 S HN 0.248 nan 8.310 nan 0.000 0.467 10 E N 0.276 120.520 120.200 0.075 0.000 2.304 10 E HA 0.452 4.831 4.350 0.048 0.000 0.277 10 E C -1.862 174.796 176.600 0.096 0.000 0.898 10 E CA -0.581 55.863 56.400 0.073 0.000 0.764 10 E CB 2.005 31.739 29.700 0.057 0.000 1.216 10 E HN 0.700 nan 8.360 nan 0.000 0.419 11 L N 4.950 126.237 121.223 0.106 0.000 2.260 11 L HA 0.579 4.948 4.340 0.048 0.000 0.289 11 L C -1.087 175.846 176.870 0.106 0.000 1.057 11 L CA -0.500 54.430 54.840 0.151 0.000 0.811 11 L CB 0.937 43.112 42.059 0.193 0.000 1.184 11 L HN 0.370 nan 8.230 nan 0.000 0.429 12 V N 5.554 125.524 119.914 0.093 0.000 2.864 12 V HA 0.621 4.770 4.120 0.048 0.000 0.314 12 V C -0.520 175.593 176.094 0.033 0.000 1.073 12 V CA -0.871 61.459 62.300 0.050 0.000 0.956 12 V CB 2.214 34.054 31.823 0.029 0.000 1.023 12 V HN 0.701 nan 8.190 nan 0.000 0.435 13 R N 4.495 125.002 120.500 0.012 0.000 2.349 13 R HA 0.417 4.786 4.340 0.048 0.000 0.299 13 R C -2.613 173.679 176.300 -0.013 0.000 1.027 13 R CA -2.949 53.146 56.100 -0.008 0.000 0.958 13 R CB 0.419 30.713 30.300 -0.010 0.000 1.047 13 R HN 0.430 nan 8.270 nan 0.000 0.468 14 P HA 0.111 nan 4.420 nan 0.000 0.263 14 P C 0.494 177.782 177.300 -0.020 0.000 1.345 14 P CA 0.649 63.735 63.100 -0.022 0.000 1.119 14 P CB 0.162 31.841 31.700 -0.036 0.000 1.363 15 G N 1.954 110.745 108.800 -0.015 0.000 3.006 15 G HA2 -0.001 3.988 3.960 0.048 0.000 0.195 15 G HA3 -0.001 3.988 3.960 0.048 0.000 0.195 15 G C 0.441 175.330 174.900 -0.018 0.000 1.034 15 G CA 0.097 45.187 45.100 -0.017 0.000 0.807 15 G HN 0.694 nan 8.290 nan 0.000 0.469 16 A N 0.300 123.110 122.820 -0.017 0.000 2.260 16 A HA 0.872 5.221 4.320 0.048 0.000 0.278 16 A C 0.709 178.278 177.584 -0.025 0.000 1.269 16 A CA 1.066 53.092 52.037 -0.019 0.000 0.824 16 A CB 0.449 19.440 19.000 -0.015 0.000 1.238 16 A HN 1.032 nan 8.150 nan 0.000 0.507 17 S N -2.907 112.774 115.700 -0.031 0.000 2.745 17 S HA 0.719 5.218 4.470 0.048 0.000 0.306 17 S C -1.153 173.417 174.600 -0.049 0.000 1.137 17 S CA -0.306 57.867 58.200 -0.045 0.000 0.900 17 S CB 1.703 64.872 63.200 -0.052 0.000 1.176 17 S HN 1.439 nan 8.310 nan 0.000 0.520 18 V N 1.137 121.008 119.914 -0.072 0.000 3.000 18 V HA 0.541 4.690 4.120 0.048 0.000 0.300 18 V C -1.796 174.242 176.094 -0.094 0.000 1.251 18 V CA -0.626 61.633 62.300 -0.070 0.000 0.972 18 V CB 2.101 33.885 31.823 -0.065 0.000 1.065 18 V HN 0.800 nan 8.190 nan 0.000 0.431 19 K N 6.531 126.892 120.400 -0.064 0.000 2.419 19 K HA 0.523 4.872 4.320 0.048 0.000 0.244 19 K C -0.686 175.933 176.600 0.033 0.000 1.045 19 K CA -0.545 55.713 56.287 -0.048 0.000 1.004 19 K CB 0.613 33.066 32.500 -0.078 0.000 1.376 19 K HN 0.697 nan 8.250 nan 0.000 0.460 20 L N 2.650 123.853 121.223 -0.033 0.000 2.461 20 L HA 0.103 4.472 4.340 0.048 0.000 0.272 20 L C 0.591 177.575 176.870 0.190 0.000 1.197 20 L CA 0.064 54.926 54.840 0.037 0.000 0.836 20 L CB 0.923 42.937 42.059 -0.074 0.000 1.105 20 L HN 0.635 nan 8.230 nan 0.000 0.477 21 S N 1.582 117.420 115.700 0.231 0.000 2.542 21 S HA 0.567 5.066 4.470 0.048 0.000 0.293 21 S C -0.843 173.829 174.600 0.119 0.000 1.089 21 S CA -0.860 57.416 58.200 0.127 0.000 0.961 21 S CB 1.993 65.264 63.200 0.119 0.000 1.062 21 S HN 0.728 nan 8.310 nan 0.000 0.483 22 c N 3.343 121.930 118.600 -0.022 0.000 2.522 22 c HA 0.733 5.332 4.570 0.048 0.000 0.344 22 c C -0.782 173.183 174.090 -0.209 0.000 1.104 22 c CA -0.500 55.797 56.329 -0.053 0.000 1.317 22 c CB -0.061 42.411 42.510 -0.064 0.000 1.896 22 c HN 1.138 nan 8.230 nan 0.000 0.443 23 K N 4.921 125.204 120.400 -0.195 0.000 2.263 23 K HA 0.752 5.101 4.320 0.048 0.000 0.272 23 K C -0.046 176.392 176.600 -0.270 0.000 1.033 23 K CA -0.026 56.093 56.287 -0.280 0.000 0.884 23 K CB 1.194 33.581 32.500 -0.189 0.000 1.107 23 K HN 0.866 nan 8.250 nan 0.000 0.460 24 A N 3.295 125.855 122.820 -0.432 0.000 2.316 24 A HA 0.649 4.998 4.320 0.048 0.000 0.284 24 A C -0.813 176.578 177.584 -0.322 0.000 1.115 24 A CA -0.364 51.476 52.037 -0.328 0.000 0.812 24 A CB 0.473 19.246 19.000 -0.378 0.000 1.064 24 A HN 0.878 nan 8.150 nan 0.000 0.489 25 S N -0.399 115.169 115.700 -0.220 0.000 2.565 25 S HA 0.708 5.207 4.470 0.048 0.000 0.269 25 S C 0.379 174.923 174.600 -0.093 0.000 1.153 25 S CA -0.065 58.025 58.200 -0.184 0.000 0.835 25 S CB 1.148 64.277 63.200 -0.118 0.000 1.122 25 S HN 2.536 nan 8.310 nan 0.000 0.462 26 G N 0.058 108.811 108.800 -0.078 0.000 2.195 26 G HA2 -0.168 3.821 3.960 0.048 0.000 0.246 26 G HA3 -0.168 3.821 3.960 0.048 0.000 0.246 26 G C -0.247 174.714 174.900 0.103 0.000 0.984 26 G CA 1.166 46.269 45.100 0.005 0.000 0.633 26 G HN 2.001 nan 8.290 nan 0.000 0.525 27 Y N -2.383 117.855 120.300 -0.103 0.000 2.958 27 Y HA 0.724 5.303 4.550 0.048 0.000 0.315 27 Y C -0.162 175.745 175.900 0.011 0.000 1.541 27 Y CA -0.705 57.357 58.100 -0.063 0.000 1.087 27 Y CB 0.160 38.526 38.460 -0.158 0.000 1.593 27 Y HN 0.148 nan 8.280 nan 0.000 0.446 28 T N 3.146 117.722 114.554 0.037 0.000 2.811 28 T HA 0.142 4.521 4.350 0.048 0.000 0.309 28 T C 0.365 175.057 174.700 -0.013 0.000 1.005 28 T CA -0.275 61.812 62.100 -0.021 0.000 0.955 28 T CB -0.123 68.801 68.868 0.094 0.000 0.970 28 T HN 0.583 nan 8.240 nan 0.000 0.496 29 F N 3.963 123.653 119.950 -0.435 0.000 2.141 29 F HA -0.216 4.339 4.527 0.047 0.000 0.300 29 F C 2.445 178.225 175.800 -0.033 0.000 1.079 29 F CA 2.121 59.954 58.000 -0.280 0.000 1.264 29 F CB -0.638 38.201 39.000 -0.269 0.000 1.011 29 F HN 0.572 nan 8.300 nan 0.000 0.487 30 T N -3.548 110.913 114.554 -0.154 0.000 3.194 30 T HA 0.011 4.390 4.350 0.048 0.000 0.251 30 T C 1.338 175.911 174.700 -0.211 0.000 1.132 30 T CA 0.898 62.834 62.100 -0.274 0.000 1.028 30 T CB -0.966 67.803 68.868 -0.164 0.000 0.976 30 T HN 0.424 nan 8.240 nan 0.000 0.535 31 T N -2.418 112.094 114.554 -0.069 0.000 3.043 31 T HA 0.373 4.752 4.350 0.048 0.000 0.272 31 T C -0.396 174.125 174.700 -0.298 0.000 0.990 31 T CA -0.582 61.430 62.100 -0.147 0.000 0.897 31 T CB -0.163 68.659 68.868 -0.077 0.000 1.111 31 T HN 0.367 nan 8.240 nan 0.000 0.529 32 Y N -0.329 119.903 120.300 -0.114 0.000 2.477 32 Y HA 0.589 5.167 4.550 0.048 0.000 0.347 32 Y C -0.837 174.996 175.900 -0.111 0.000 0.981 32 Y CA -2.165 55.894 58.100 -0.067 0.000 1.033 32 Y CB 1.152 39.613 38.460 0.002 0.000 1.245 32 Y HN 0.129 nan 8.280 nan 0.000 0.455 33 W N 4.125 125.449 121.300 0.039 0.000 2.216 33 W HA 0.339 5.028 4.660 0.048 0.000 0.326 33 W C -0.496 176.013 176.519 -0.016 0.000 1.319 33 W CA -0.144 57.159 57.345 -0.069 0.000 1.213 33 W CB 0.278 29.659 29.460 -0.132 0.000 1.171 33 W HN 0.105 nan 8.180 nan 0.000 0.557 34 I N 4.464 125.108 120.570 0.123 0.000 2.396 34 I HA 0.179 4.378 4.170 0.048 0.000 0.292 34 I C 0.423 176.521 176.117 -0.033 0.000 0.999 34 I CA -0.928 60.418 61.300 0.077 0.000 1.310 34 I CB 0.489 38.529 38.000 0.067 0.000 1.404 34 I HN 0.417 nan 8.210 nan 0.000 0.496 35 H N 4.106 123.194 119.070 0.031 0.000 2.569 35 H HA 0.313 4.897 4.556 0.047 0.000 0.357 35 H C -1.396 173.774 175.328 -0.263 0.000 1.153 35 H CA -0.539 55.547 56.048 0.063 0.000 1.193 35 H CB 1.835 31.782 29.762 0.309 0.000 1.602 35 H HN 0.482 nan 8.280 nan 0.000 0.523 36 W N 1.583 122.856 121.300 -0.044 0.000 2.475 36 W HA 0.461 5.144 4.660 0.038 0.000 0.317 36 W C -0.744 175.696 176.519 -0.132 0.000 1.046 36 W CA -0.489 56.816 57.345 -0.067 0.000 1.215 36 W CB 1.554 30.950 29.460 -0.107 0.000 1.335 36 W HN 0.165 nan 8.180 nan 0.000 0.471 37 V N 3.289 123.353 119.914 0.251 0.000 2.656 37 V HA 0.431 4.580 4.120 0.048 0.000 0.307 37 V C -0.343 175.898 176.094 0.245 0.000 1.051 37 V CA -1.626 60.813 62.300 0.233 0.000 0.893 37 V CB 1.728 33.760 31.823 0.349 0.000 0.999 37 V HN 0.405 nan 8.190 nan 0.000 0.426 38 K N 3.245 123.686 120.400 0.067 0.000 2.159 38 K HA 0.646 4.995 4.320 0.048 0.000 0.266 38 K C -0.777 175.814 176.600 -0.016 0.000 0.975 38 K CA -0.495 55.684 56.287 -0.180 0.000 0.865 38 K CB 1.521 33.902 32.500 -0.198 0.000 1.087 38 K HN 0.815 nan 8.250 nan 0.000 0.446 39 Q N 3.724 123.474 119.800 -0.083 0.000 2.331 39 Q HA 0.338 4.707 4.340 0.048 0.000 0.272 39 Q C -1.190 174.790 176.000 -0.033 0.000 1.062 39 Q CA -0.984 54.846 55.803 0.044 0.000 0.806 39 Q CB 1.305 30.184 28.738 0.234 0.000 1.312 39 Q HN 0.516 nan 8.270 nan 0.000 0.431 40 R N 2.816 123.323 120.500 0.012 0.000 2.674 40 R HA 0.508 4.877 4.340 0.048 0.000 0.266 40 R C -2.434 173.892 176.300 0.044 0.000 1.016 40 R CA -2.278 53.834 56.100 0.021 0.000 1.062 40 R CB 0.176 30.498 30.300 0.036 0.000 1.142 40 R HN 0.609 nan 8.270 nan 0.000 0.517 41 P HA -0.143 nan 4.420 nan 0.000 0.248 41 P C 0.621 177.949 177.300 0.047 0.000 1.127 41 P CA 1.302 64.435 63.100 0.055 0.000 0.801 41 P CB -0.371 31.365 31.700 0.061 0.000 0.732 42 G N 2.297 111.123 108.800 0.044 0.000 2.212 42 G HA2 -0.294 3.695 3.960 0.048 0.000 0.267 42 G HA3 -0.294 3.695 3.960 0.048 0.000 0.267 42 G C 0.159 175.078 174.900 0.032 0.000 1.002 42 G CA 0.200 45.320 45.100 0.034 0.000 0.729 42 G HN 0.592 nan 8.290 nan 0.000 0.517 43 Q N -0.718 119.105 119.800 0.039 0.000 2.252 43 Q HA 0.590 4.959 4.340 0.048 0.000 0.256 43 Q C 1.170 177.196 176.000 0.044 0.000 1.020 43 Q CA -0.515 55.313 55.803 0.041 0.000 0.913 43 Q CB 1.263 30.030 28.738 0.048 0.000 1.286 43 Q HN 0.334 nan 8.270 nan 0.000 0.480 44 G N 0.072 108.901 108.800 0.049 0.000 2.647 44 G HA2 0.247 4.236 3.960 0.048 0.000 0.271 44 G HA3 0.247 4.236 3.960 0.048 0.000 0.271 44 G C -0.398 174.545 174.900 0.072 0.000 1.300 44 G CA -0.461 44.669 45.100 0.051 0.000 0.997 44 G HN 0.383 nan 8.290 nan 0.000 0.533 45 L N -0.636 120.633 121.223 0.077 0.000 2.357 45 L HA 0.457 4.826 4.340 0.048 0.000 0.273 45 L C 0.340 177.302 176.870 0.154 0.000 1.080 45 L CA -0.252 54.661 54.840 0.121 0.000 0.803 45 L CB 1.452 43.578 42.059 0.112 0.000 1.174 45 L HN 0.502 nan 8.230 nan 0.000 0.443 46 E N 1.130 121.443 120.200 0.188 0.000 2.218 46 E HA 0.154 4.533 4.350 0.048 0.000 0.263 46 E C -1.720 175.033 176.600 0.255 0.000 0.879 46 E CA -0.702 55.848 56.400 0.251 0.000 0.762 46 E CB 1.462 31.340 29.700 0.296 0.000 1.166 46 E HN 0.436 nan 8.360 nan 0.000 0.415 47 W N 6.724 128.096 121.300 0.120 0.000 2.388 47 W HA 0.264 4.947 4.660 0.039 0.000 0.308 47 W C -0.078 176.496 176.519 0.091 0.000 1.263 47 W CA -0.175 57.222 57.345 0.086 0.000 1.286 47 W CB 0.373 29.879 29.460 0.077 0.000 1.294 47 W HN 0.660 nan 8.180 nan 0.000 0.493 48 I N 4.532 124.747 120.570 -0.592 0.000 2.260 48 I HA 0.260 4.459 4.170 0.048 0.000 0.237 48 I C 1.545 177.142 176.117 -0.867 0.000 1.075 48 I CA 1.249 62.120 61.300 -0.715 0.000 1.376 48 I CB -0.536 37.051 38.000 -0.688 0.000 1.107 48 I HN 0.542 nan 8.210 nan 0.000 0.420 49 G N -1.175 106.868 108.800 -1.263 0.000 2.489 49 G HA2 0.460 4.449 3.960 0.048 0.000 0.305 49 G HA3 0.460 4.449 3.960 0.048 0.000 0.305 49 G C -1.455 173.103 174.900 -0.570 0.000 1.311 49 G CA -0.210 44.172 45.100 -1.196 0.000 0.813 49 G HN -0.035 nan 8.290 nan 0.000 0.480 50 T N -0.801 113.669 114.554 -0.139 0.000 2.894 50 T HA 0.712 5.091 4.350 0.048 0.000 0.309 50 T C -0.815 173.962 174.700 0.128 0.000 1.208 50 T CA -0.126 62.006 62.100 0.054 0.000 1.016 50 T CB 1.630 70.507 68.868 0.016 0.000 1.192 50 T HN 0.818 nan 8.240 nan 0.000 0.491 51 I N 2.436 123.105 120.570 0.166 0.000 3.850 51 I HA 0.651 4.850 4.170 0.048 0.000 0.272 51 I C -2.335 173.678 176.117 -0.174 0.000 1.109 51 I CA -2.295 59.025 61.300 0.032 0.000 1.282 51 I CB 2.610 40.606 38.000 -0.006 0.000 1.337 51 I HN 0.525 nan 8.210 nan 0.000 0.438 52 P HA 0.274 nan 4.420 nan 0.000 0.489 52 P C 0.197 177.233 177.300 -0.439 0.000 1.217 52 P CA 0.115 62.867 63.100 -0.580 0.000 2.035 52 P CB 1.324 32.325 31.700 -1.163 0.000 1.397 53 G N -0.492 108.057 108.800 -0.419 0.000 2.838 53 G HA2 0.024 4.013 3.960 0.048 0.000 0.210 53 G HA3 0.024 4.013 3.960 0.048 0.000 0.210 53 G C 1.171 175.936 174.900 -0.224 0.000 1.153 53 G CA 0.980 45.909 45.100 -0.285 0.000 0.778 53 G HN 0.316 nan 8.290 nan 0.000 0.539 54 S N -1.028 114.511 115.700 -0.268 0.000 2.692 54 S HA 0.161 4.660 4.470 0.048 0.000 0.269 54 S C 0.847 175.345 174.600 -0.170 0.000 1.080 54 S CA 0.850 58.931 58.200 -0.198 0.000 1.058 54 S CB 0.365 63.426 63.200 -0.231 0.000 0.982 54 S HN 0.138 nan 8.310 nan 0.000 0.534 55 D N 1.401 121.672 120.400 -0.215 0.000 2.978 55 D HA -0.144 4.525 4.640 0.048 0.000 0.205 55 D C -0.147 176.062 176.300 -0.152 0.000 1.093 55 D CA 0.833 54.741 54.000 -0.154 0.000 1.006 55 D CB -1.876 38.874 40.800 -0.083 0.000 1.116 55 D HN 0.457 nan 8.370 nan 0.000 0.419 56 N N 1.093 119.679 118.700 -0.189 0.000 2.412 56 N HA 0.099 4.868 4.740 0.048 0.000 0.258 56 N C -0.441 174.937 175.510 -0.219 0.000 1.236 56 N CA 1.210 54.152 53.050 -0.181 0.000 0.882 56 N CB 0.496 38.943 38.487 -0.066 0.000 1.066 56 N HN 0.317 nan 8.380 nan 0.000 0.465 57 T N 1.063 115.418 114.554 -0.332 0.000 2.916 57 T HA 0.537 4.916 4.350 0.048 0.000 0.298 57 T C -1.119 173.266 174.700 -0.525 0.000 1.031 57 T CA -0.715 61.192 62.100 -0.322 0.000 0.993 57 T CB 0.530 69.235 68.868 -0.271 0.000 1.045 57 T HN 0.262 nan 8.240 nan 0.000 0.454 58 Y N 1.334 121.627 120.300 -0.012 0.000 2.409 58 Y HA 0.667 5.244 4.550 0.047 0.000 0.343 58 Y C -0.667 175.199 175.900 -0.056 0.000 0.973 58 Y CA -1.169 56.994 58.100 0.104 0.000 1.064 58 Y CB 1.671 40.281 38.460 0.250 0.000 1.207 58 Y HN 0.687 nan 8.280 nan 0.000 0.452 59 Y N 0.450 120.926 120.300 0.293 0.000 2.524 59 Y HA 0.307 4.883 4.550 0.045 0.000 0.344 59 Y C -0.084 175.979 175.900 0.271 0.000 1.012 59 Y CA -1.322 56.868 58.100 0.150 0.000 1.068 59 Y CB 1.412 39.941 38.460 0.115 0.000 1.249 59 Y HN 0.538 nan 8.280 nan 0.000 0.468 60 D N 1.101 121.749 120.400 0.413 0.000 2.372 60 D HA -0.003 4.666 4.640 0.048 0.000 0.243 60 D C 1.043 177.564 176.300 0.368 0.000 1.121 60 D CA 0.155 54.444 54.000 0.480 0.000 0.898 60 D CB 1.315 42.454 40.800 0.565 0.000 1.202 60 D HN 0.691 nan 8.370 nan 0.000 0.428 61 E N 2.345 122.709 120.200 0.273 0.000 2.070 61 E HA -0.257 4.122 4.350 0.048 0.000 0.197 61 E C 1.476 178.130 176.600 0.090 0.000 1.004 61 E CA 1.760 58.257 56.400 0.162 0.000 0.805 61 E CB 0.061 29.833 29.700 0.119 0.000 0.744 61 E HN 0.389 nan 8.360 nan 0.000 0.451 62 K N -0.724 119.709 120.400 0.054 0.000 2.107 62 K HA -0.178 4.171 4.320 0.048 0.000 0.211 62 K C 1.220 177.602 176.600 -0.365 0.000 1.049 62 K CA 1.841 58.004 56.287 -0.206 0.000 0.927 62 K CB -0.355 31.938 32.500 -0.345 0.000 0.714 62 K HN 0.222 nan 8.250 nan 0.000 0.452 63 F N 0.041 120.043 119.950 0.087 0.000 2.647 63 F HA 0.250 4.792 4.527 0.025 0.000 0.300 63 F C 1.484 177.282 175.800 -0.004 0.000 1.106 63 F CA -0.340 57.696 58.000 0.059 0.000 1.313 63 F CB 0.208 39.263 39.000 0.093 0.000 1.007 63 F HN -0.102 nan 8.300 nan 0.000 0.536 64 K N 0.708 121.157 120.400 0.082 0.000 2.103 64 K HA -0.135 4.214 4.320 0.048 0.000 0.207 64 K C 0.726 177.250 176.600 -0.127 0.000 1.048 64 K CA 1.412 57.677 56.287 -0.037 0.000 0.930 64 K CB 0.047 32.546 32.500 -0.001 0.000 0.716 64 K HN 0.203 nan 8.250 nan 0.000 0.444 65 N N 0.264 118.923 118.700 -0.068 0.000 2.338 65 N HA 0.022 4.791 4.740 0.048 0.000 0.251 65 N C 0.362 175.845 175.510 -0.045 0.000 1.199 65 N CA 0.163 53.167 53.050 -0.077 0.000 0.879 65 N CB 1.230 39.681 38.487 -0.059 0.000 1.159 65 N HN 0.088 nan 8.380 nan 0.000 0.514 66 K N 0.483 120.884 120.400 0.002 0.000 2.325 66 K HA 0.363 4.712 4.320 0.048 0.000 0.203 66 K C 0.289 176.907 176.600 0.029 0.000 1.128 66 K CA 0.378 56.698 56.287 0.055 0.000 0.931 66 K CB 0.559 33.171 32.500 0.187 0.000 1.125 66 K HN 0.079 nan 8.250 nan 0.000 0.487 67 A N 0.079 122.926 122.820 0.045 0.000 2.337 67 A HA 0.663 5.012 4.320 0.048 0.000 0.331 67 A C -1.045 176.541 177.584 0.004 0.000 1.137 67 A CA -0.527 51.514 52.037 0.005 0.000 0.807 67 A CB 1.334 20.360 19.000 0.043 0.000 1.250 67 A HN 0.154 nan 8.150 nan 0.000 0.468 68 T N 2.318 116.877 114.554 0.008 0.000 2.881 68 T HA 0.504 4.883 4.350 0.048 0.000 0.291 68 T C -0.452 174.294 174.700 0.077 0.000 0.990 68 T CA -0.292 61.869 62.100 0.103 0.000 0.976 68 T CB 0.722 69.593 68.868 0.005 0.000 0.970 68 T HN 0.478 nan 8.240 nan 0.000 0.438 69 L N 3.676 125.005 121.223 0.176 0.000 2.350 69 L HA 0.745 5.114 4.340 0.048 0.000 0.275 69 L C 0.646 177.567 176.870 0.085 0.000 1.099 69 L CA -0.568 54.280 54.840 0.014 0.000 0.808 69 L CB 1.135 43.143 42.059 -0.085 0.000 1.149 69 L HN 0.846 nan 8.230 nan 0.000 0.442 70 T N -0.473 114.164 114.554 0.138 0.000 2.821 70 T HA 0.708 5.087 4.350 0.048 0.000 0.306 70 T C -0.669 174.204 174.700 0.289 0.000 1.313 70 T CA -0.810 61.399 62.100 0.182 0.000 1.012 70 T CB 1.942 70.913 68.868 0.172 0.000 1.298 70 T HN 0.473 nan 8.240 nan 0.000 0.502 71 V N -1.776 118.300 119.914 0.269 0.000 3.007 71 V HA 0.889 5.038 4.120 0.048 0.000 0.311 71 V C -1.826 174.474 176.094 0.343 0.000 1.120 71 V CA -0.897 61.607 62.300 0.339 0.000 0.980 71 V CB 2.051 34.015 31.823 0.235 0.000 1.033 71 V HN 1.071 nan 8.190 nan 0.000 0.429 72 D N 1.929 122.560 120.400 0.385 0.000 2.462 72 D HA 0.438 5.107 4.640 0.048 0.000 0.245 72 D C 1.132 177.596 176.300 0.273 0.000 1.122 72 D CA 0.379 54.551 54.000 0.285 0.000 0.864 72 D CB 2.074 43.050 40.800 0.293 0.000 1.098 72 D HN 0.911 nan 8.370 nan 0.000 0.541 73 T N -0.201 114.501 114.554 0.246 0.000 2.995 73 T HA -0.123 4.256 4.350 0.048 0.000 0.269 73 T C 1.717 176.511 174.700 0.156 0.000 1.091 73 T CA 1.086 63.352 62.100 0.277 0.000 1.128 73 T CB -0.166 68.781 68.868 0.132 0.000 0.891 73 T HN 0.263 nan 8.240 nan 0.000 0.492 74 S N 1.734 117.490 115.700 0.093 0.000 2.522 74 S HA 0.035 4.534 4.470 0.048 0.000 0.227 74 S C 1.854 176.461 174.600 0.012 0.000 0.986 74 S CA 0.547 58.773 58.200 0.044 0.000 0.929 74 S CB -0.477 62.745 63.200 0.037 0.000 0.769 74 S HN 0.675 nan 8.310 nan 0.000 0.529 75 S N -0.288 115.411 115.700 -0.000 0.000 2.730 75 S HA 0.364 4.863 4.470 0.048 0.000 0.244 75 S C 0.304 174.772 174.600 -0.221 0.000 1.022 75 S CA 0.124 58.283 58.200 -0.069 0.000 1.014 75 S CB -0.341 62.848 63.200 -0.019 0.000 0.963 75 S HN 0.365 nan 8.310 nan 0.000 0.540 76 S N 1.323 116.852 115.700 -0.286 0.000 3.477 76 S HA -0.122 4.377 4.470 0.048 0.000 0.371 76 S C -0.115 173.710 174.600 -1.293 0.000 0.965 76 S CA 1.073 58.736 58.200 -0.895 0.000 1.239 76 S CB -2.006 60.811 63.200 -0.638 0.000 0.918 76 S HN 0.805 nan 8.310 nan 0.000 0.498 77 T N 1.482 115.504 114.554 -0.887 0.000 2.848 77 T HA 0.685 5.064 4.350 0.048 0.000 0.285 77 T C 0.041 174.489 174.700 -0.419 0.000 0.995 77 T CA -0.019 61.645 62.100 -0.725 0.000 0.970 77 T CB 1.854 70.324 68.868 -0.664 0.000 0.976 77 T HN 0.542 nan 8.240 nan 0.000 0.441 78 A N 3.049 125.750 122.820 -0.200 0.000 2.301 78 A HA 0.837 5.186 4.320 0.048 0.000 0.312 78 A C -0.973 176.580 177.584 -0.051 0.000 1.182 78 A CA -0.496 51.638 52.037 0.162 0.000 0.826 78 A CB 0.156 19.421 19.000 0.441 0.000 1.134 78 A HN 0.705 nan 8.150 nan 0.000 0.501 79 F N 0.938 121.040 119.950 0.253 0.000 2.508 79 F HA 0.624 5.179 4.527 0.047 0.000 0.325 79 F C 0.233 175.899 175.800 -0.223 0.000 1.090 79 F CA -0.469 57.569 58.000 0.063 0.000 0.945 79 F CB 2.242 41.242 39.000 0.000 0.000 1.156 79 F HN 0.529 nan 8.300 nan 0.000 0.463 80 M N 3.014 122.354 119.600 -0.432 0.000 2.311 80 M HA 0.422 4.931 4.480 0.048 0.000 0.325 80 M C -1.134 174.948 176.300 -0.363 0.000 1.061 80 M CA -0.646 54.236 55.300 -0.696 0.000 0.957 80 M CB 1.748 33.436 32.600 -1.521 0.000 1.646 80 M HN 0.754 nan 8.290 nan 0.000 0.434 81 Q N 3.970 123.626 119.800 -0.239 0.000 2.257 81 Q HA 0.881 5.250 4.340 0.048 0.000 0.262 81 Q C -1.987 173.912 176.000 -0.169 0.000 0.997 81 Q CA -0.443 55.260 55.803 -0.167 0.000 0.873 81 Q CB 1.676 30.348 28.738 -0.110 0.000 1.312 81 Q HN 0.827 nan 8.270 nan 0.000 0.450 82 L N 1.321 122.541 121.223 -0.006 0.000 2.731 82 L HA 0.508 4.877 4.340 0.048 0.000 0.256 82 L C -1.095 175.781 176.870 0.010 0.000 0.947 82 L CA -0.627 54.218 54.840 0.008 0.000 0.914 82 L CB 2.488 44.552 42.059 0.007 0.000 1.470 82 L HN 0.926 nan 8.230 nan 0.000 0.421 83 T N -3.715 110.853 114.554 0.024 0.000 2.838 83 T HA 0.352 4.731 4.350 0.048 0.000 0.292 83 T C 0.826 175.546 174.700 0.033 0.000 1.113 83 T CA -0.041 62.069 62.100 0.017 0.000 1.008 83 T CB 1.585 70.460 68.868 0.011 0.000 1.259 83 T HN 0.598 nan 8.240 nan 0.000 0.520 84 S N 0.258 115.970 115.700 0.020 0.000 2.383 84 S HA -0.179 4.320 4.470 0.048 0.000 0.229 84 S C 1.649 176.281 174.600 0.054 0.000 1.030 84 S CA 1.077 59.294 58.200 0.028 0.000 1.002 84 S CB -0.797 62.405 63.200 0.004 0.000 0.829 84 S HN 0.735 nan 8.310 nan 0.000 0.467 85 E N 1.668 121.898 120.200 0.050 0.000 2.169 85 E HA -0.223 4.156 4.350 0.048 0.000 0.202 85 E C 1.269 177.940 176.600 0.118 0.000 1.016 85 E CA 1.682 58.122 56.400 0.067 0.000 0.817 85 E CB -0.414 29.316 29.700 0.050 0.000 0.736 85 E HN 0.687 nan 8.360 nan 0.000 0.462 86 D N 0.057 120.542 120.400 0.142 0.000 2.323 86 D HA -0.004 4.665 4.640 0.048 0.000 0.209 86 D C 0.393 176.859 176.300 0.277 0.000 0.973 86 D CA 0.130 54.275 54.000 0.241 0.000 0.874 86 D CB 0.036 40.952 40.800 0.193 0.000 0.930 86 D HN -0.130 nan 8.370 nan 0.000 0.521 87 S N 0.539 116.345 115.700 0.177 0.000 2.555 87 S HA 0.346 4.845 4.470 0.048 0.000 0.293 87 S C 0.196 174.889 174.600 0.154 0.000 1.248 87 S CA -0.114 58.189 58.200 0.171 0.000 1.096 87 S CB 0.309 63.580 63.200 0.117 0.000 0.881 87 S HN 0.374 nan 8.310 nan 0.000 0.498 88 A N 3.755 126.678 122.820 0.171 0.000 2.515 88 A HA 0.619 4.968 4.320 0.048 0.000 0.292 88 A C -1.236 176.322 177.584 -0.044 0.000 1.065 88 A CA -0.739 51.287 52.037 -0.019 0.000 0.641 88 A CB 0.696 19.529 19.000 -0.279 0.000 1.306 88 A HN 0.514 nan 8.150 nan 0.000 0.441 89 V N 0.618 120.409 119.914 -0.205 0.000 2.481 89 V HA 0.518 4.667 4.120 0.048 0.000 0.286 89 V C -1.162 174.612 176.094 -0.533 0.000 1.042 89 V CA -0.067 62.071 62.300 -0.271 0.000 0.928 89 V CB 0.745 32.378 31.823 -0.317 0.000 0.986 89 V HN 0.653 nan 8.190 nan 0.000 0.462 90 Y N 3.784 123.910 120.300 -0.291 0.000 2.341 90 Y HA 0.671 5.272 4.550 0.086 0.000 0.338 90 Y C -0.397 175.361 175.900 -0.237 0.000 0.965 90 Y CA -0.793 57.228 58.100 -0.133 0.000 1.108 90 Y CB 1.585 40.103 38.460 0.097 0.000 1.180 90 Y HN 0.493 nan 8.280 nan 0.000 0.458 91 F N 2.224 122.368 119.950 0.323 0.000 2.469 91 F HA 0.568 5.112 4.527 0.029 0.000 0.332 91 F C 0.315 176.035 175.800 -0.132 0.000 1.103 91 F CA -1.296 56.812 58.000 0.181 0.000 0.979 91 F CB 0.933 40.137 39.000 0.340 0.000 1.137 91 F HN 0.534 nan 8.300 nan 0.000 0.463 92 c N 0.633 118.991 118.600 -0.404 0.000 2.382 92 c HA 0.903 5.502 4.570 0.048 0.000 0.363 92 c C 0.113 173.957 174.090 -0.410 0.000 1.213 92 c CA -0.434 55.335 56.329 -0.935 0.000 2.363 92 c CB 0.967 42.682 42.510 -1.326 0.000 2.397 92 c HN 0.975 nan 8.230 nan 0.000 0.573 93 T N 0.809 115.091 114.554 -0.453 0.000 2.889 93 T HA 0.451 4.830 4.350 0.048 0.000 0.315 93 T C -1.332 173.251 174.700 -0.194 0.000 1.291 93 T CA -0.495 61.280 62.100 -0.541 0.000 1.028 93 T CB 1.295 69.331 68.868 -1.387 0.000 1.235 93 T HN 0.976 nan 8.240 nan 0.000 0.491 94 R N 2.208 122.630 120.500 -0.129 0.000 2.255 94 R HA 0.589 4.958 4.340 0.048 0.000 0.326 94 R C 0.948 177.308 176.300 0.100 0.000 0.986 94 R CA -0.202 55.914 56.100 0.027 0.000 0.847 94 R CB 0.831 31.059 30.300 -0.119 0.000 1.111 94 R HN 0.849 nan 8.270 nan 0.000 0.452 95 G N 1.315 110.283 108.800 0.280 0.000 3.152 95 G HA2 0.004 3.993 3.960 0.048 0.000 0.157 95 G HA3 0.004 3.993 3.960 0.048 0.000 0.157 95 G C -0.402 174.619 174.900 0.202 0.000 1.786 95 G CA -0.119 45.071 45.100 0.150 0.000 1.055 95 G HN 0.537 nan 8.290 nan 0.000 0.528 96 S N -2.118 113.715 115.700 0.222 0.000 2.677 96 S HA 0.421 4.920 4.470 0.048 0.000 0.304 96 S C 1.355 175.918 174.600 -0.062 0.000 1.108 96 S CA -0.744 57.525 58.200 0.114 0.000 0.944 96 S CB 1.363 64.584 63.200 0.036 0.000 1.127 96 S HN 0.299 nan 8.310 nan 0.000 0.511 97 L N 1.246 122.139 121.223 -0.550 0.000 2.265 97 L HA 0.012 4.381 4.340 0.048 0.000 0.215 97 L C -0.261 176.217 176.870 -0.654 0.000 1.117 97 L CA 1.060 55.318 54.840 -0.970 0.000 0.782 97 L CB -0.305 40.897 42.059 -1.430 0.000 0.914 97 L HN 0.557 nan 8.230 nan 0.000 0.441 98 Y N -3.794 116.614 120.300 0.180 0.000 2.686 98 Y HA 0.300 4.879 4.550 0.048 0.000 0.330 98 Y C -0.084 175.994 175.900 0.297 0.000 1.082 98 Y CA -1.821 56.460 58.100 0.301 0.000 1.158 98 Y CB 0.032 38.585 38.460 0.155 0.000 1.333 98 Y HN -0.261 nan 8.280 nan 0.000 0.519 99 Y N 1.451 121.893 120.300 0.237 0.000 3.301 99 Y HA 0.067 4.647 4.550 0.049 0.000 0.363 99 Y C -0.985 174.731 175.900 -0.307 0.000 1.006 99 Y CA 0.177 58.179 58.100 -0.163 0.000 2.097 99 Y CB -1.493 36.922 38.460 -0.076 0.000 2.326 99 Y HN 0.258 nan 8.280 nan 0.000 0.399 100 F N -1.499 118.438 119.950 -0.023 0.000 3.065 100 F HA 0.336 4.900 4.527 0.060 0.000 0.383 100 F C 0.896 176.751 175.800 0.091 0.000 1.259 100 F CA -1.054 56.908 58.000 -0.063 0.000 1.217 100 F CB 0.684 39.659 39.000 -0.041 0.000 2.042 100 F HN 0.070 nan 8.300 nan 0.000 0.641 101 G N -0.077 108.778 108.800 0.091 0.000 2.838 101 G HA2 0.115 4.104 3.960 0.048 0.000 0.210 101 G HA3 0.115 4.104 3.960 0.048 0.000 0.210 101 G C -0.382 174.350 174.900 -0.280 0.000 1.153 101 G CA 0.598 45.653 45.100 -0.076 0.000 0.778 101 G HN 0.347 nan 8.290 nan 0.000 0.539 102 Y N -1.851 118.524 120.300 0.125 0.000 2.479 102 Y HA 0.552 5.130 4.550 0.048 0.000 0.338 102 Y C -1.497 174.466 175.900 0.106 0.000 1.055 102 Y CA -1.415 56.769 58.100 0.141 0.000 1.023 102 Y CB 1.612 40.047 38.460 -0.042 0.000 1.287 102 Y HN 0.031 nan 8.280 nan 0.000 0.447 103 W N 1.052 122.423 121.300 0.119 0.000 3.022 103 W HA 0.679 5.364 4.660 0.042 0.000 0.335 103 W C 0.286 176.855 176.519 0.082 0.000 1.133 103 W CA -1.328 56.049 57.345 0.053 0.000 1.219 103 W CB 1.642 31.061 29.460 -0.068 0.000 1.409 103 W HN 0.727 nan 8.180 nan 0.000 0.507 104 G N 0.829 109.803 108.800 0.291 0.000 2.667 104 G HA2 0.170 4.159 3.960 0.048 0.000 0.250 104 G HA3 0.170 4.159 3.960 0.048 0.000 0.250 104 G C 0.751 175.859 174.900 0.347 0.000 1.212 104 G CA -0.215 45.025 45.100 0.234 0.000 0.874 104 G HN 0.691 nan 8.290 nan 0.000 0.561 105 Q N -0.404 119.544 119.800 0.247 0.000 2.364 105 Q HA 0.274 4.643 4.340 0.048 0.000 0.207 105 Q C 1.040 177.239 176.000 0.332 0.000 0.970 105 Q CA 0.798 56.752 55.803 0.251 0.000 0.888 105 Q CB -0.186 28.639 28.738 0.145 0.000 0.951 105 Q HN 1.626 nan 8.270 nan 0.000 0.469 106 G N -0.372 108.582 108.800 0.257 0.000 2.692 106 G HA2 -0.137 3.852 3.960 0.048 0.000 0.686 106 G HA3 -0.137 3.852 3.960 0.048 0.000 0.686 106 G C -0.792 174.078 174.900 -0.051 0.000 1.243 106 G CA -0.317 44.704 45.100 -0.133 0.000 0.782 106 G HN 0.154 nan 8.290 nan 0.000 0.625 107 T N 1.890 116.412 114.554 -0.053 0.000 2.815 107 T HA 0.468 4.847 4.350 0.048 0.000 0.289 107 T C 0.103 174.841 174.700 0.065 0.000 1.000 107 T CA -0.446 61.683 62.100 0.048 0.000 0.958 107 T CB 1.433 70.369 68.868 0.114 0.000 0.944 107 T HN 1.067 nan 8.240 nan 0.000 0.442 108 L N 6.386 127.640 121.223 0.052 0.000 2.433 108 L HA 0.377 4.746 4.340 0.048 0.000 0.284 108 L C -0.392 176.553 176.870 0.125 0.000 1.120 108 L CA 0.031 54.917 54.840 0.077 0.000 0.879 108 L CB -0.249 41.847 42.059 0.062 0.000 1.232 108 L HN 0.392 nan 8.230 nan 0.000 0.454 109 V N 5.048 125.075 119.914 0.188 0.000 2.498 109 V HA 0.369 4.518 4.120 0.048 0.000 0.279 109 V C 0.465 176.666 176.094 0.178 0.000 1.048 109 V CA -0.181 62.224 62.300 0.174 0.000 0.967 109 V CB 1.360 33.291 31.823 0.180 0.000 0.988 109 V HN 0.849 nan 8.190 nan 0.000 0.473 110 T N 4.868 119.521 114.554 0.163 0.000 2.815 110 T HA 0.419 4.798 4.350 0.048 0.000 0.289 110 T C -0.382 174.408 174.700 0.150 0.000 1.000 110 T CA -0.315 61.897 62.100 0.186 0.000 0.958 110 T CB 1.353 70.381 68.868 0.267 0.000 0.944 110 T HN 0.318 nan 8.240 nan 0.000 0.442 111 V N 3.439 123.416 119.914 0.105 0.000 2.432 111 V HA 0.770 4.919 4.120 0.048 0.000 0.275 111 V C 0.293 176.392 176.094 0.008 0.000 1.043 111 V CA -0.220 62.113 62.300 0.054 0.000 0.925 111 V CB 1.268 33.116 31.823 0.042 0.000 0.985 111 V HN 0.928 nan 8.190 nan 0.000 0.466 112 S N 3.263 118.941 115.700 -0.037 0.000 2.578 112 S HA 0.603 5.102 4.470 0.048 0.000 0.285 112 S C 0.085 174.574 174.600 -0.184 0.000 1.126 112 S CA 0.199 58.299 58.200 -0.166 0.000 0.878 112 S CB 1.707 64.727 63.200 -0.300 0.000 1.091 112 S HN 1.049 nan 8.310 nan 0.000 0.450 113 A N 2.344 125.033 122.820 -0.218 0.000 2.348 113 A HA 0.749 5.098 4.320 0.048 0.000 0.224 113 A C 0.985 178.429 177.584 -0.234 0.000 1.227 113 A CA 0.521 52.455 52.037 -0.172 0.000 0.885 113 A CB -0.499 18.429 19.000 -0.120 0.000 0.933 113 A HN 1.398 nan 8.150 nan 0.000 0.506 114 A N 0.492 123.047 122.820 -0.441 0.000 2.386 114 A HA 0.512 4.861 4.320 0.048 0.000 0.248 114 A C 0.347 177.755 177.584 -0.293 0.000 1.082 114 A CA -0.077 51.675 52.037 -0.474 0.000 0.789 114 A CB 0.243 18.722 19.000 -0.868 0.000 1.025 114 A HN 0.454 nan 8.150 nan 0.000 0.490 115 K N 0.196 120.541 120.400 -0.092 0.000 2.132 115 K HA 0.395 4.744 4.320 0.048 0.000 0.241 115 K C -0.241 176.485 176.600 0.210 0.000 1.000 115 K CA -0.480 55.847 56.287 0.066 0.000 0.911 115 K CB 0.960 33.489 32.500 0.049 0.000 1.093 115 K HN 0.656 nan 8.250 nan 0.000 0.460 116 T N 2.382 117.095 114.554 0.265 0.000 2.738 116 T HA -0.006 4.373 4.350 0.048 0.000 0.277 116 T C -0.365 174.492 174.700 0.261 0.000 0.981 116 T CA 0.560 62.852 62.100 0.320 0.000 1.211 116 T CB -0.283 68.715 68.868 0.217 0.000 0.932 116 T HN 0.380 nan 8.240 nan 0.000 0.522 117 T N 7.580 122.322 114.554 0.314 0.000 2.809 117 T HA 0.440 4.819 4.350 0.048 0.000 0.284 117 T C -2.331 172.453 174.700 0.139 0.000 0.992 117 T CA -1.380 60.836 62.100 0.194 0.000 0.957 117 T CB 1.744 70.700 68.868 0.146 0.000 0.942 117 T HN 0.303 nan 8.240 nan 0.000 0.439 118 P HA 0.315 nan 4.420 nan 0.000 0.274 118 P C -2.716 174.543 177.300 -0.068 0.000 1.237 118 P CA -1.701 61.385 63.100 -0.023 0.000 0.793 118 P CB -0.118 31.610 31.700 0.047 0.000 0.977 119 P HA 0.174 nan 4.420 nan 0.000 0.279 119 P C -0.623 176.620 177.300 -0.094 0.000 1.252 119 P CA -0.214 62.842 63.100 -0.073 0.000 0.811 119 P CB 0.660 32.238 31.700 -0.203 0.000 1.035 120 S N 0.216 115.849 115.700 -0.112 0.000 2.454 120 S HA 0.455 4.954 4.470 0.048 0.000 0.306 120 S C -0.259 174.063 174.600 -0.464 0.000 1.100 120 S CA -0.599 57.423 58.200 -0.296 0.000 1.087 120 S CB 0.983 64.005 63.200 -0.296 0.000 1.019 120 S HN 0.198 nan 8.310 nan 0.000 0.480 121 V N 4.076 123.662 119.914 -0.546 0.000 2.448 121 V HA 0.502 4.651 4.120 0.048 0.000 0.295 121 V C -1.473 174.323 176.094 -0.497 0.000 1.025 121 V CA -0.673 61.384 62.300 -0.405 0.000 0.859 121 V CB 0.827 32.511 31.823 -0.232 0.000 0.988 121 V HN 0.813 nan 8.190 nan 0.000 0.431 122 Y N 5.367 125.683 120.300 0.027 0.000 2.409 122 Y HA 0.563 5.141 4.550 0.047 0.000 0.343 122 Y C -2.314 173.615 175.900 0.048 0.000 0.973 122 Y CA -3.144 54.978 58.100 0.036 0.000 1.064 122 Y CB 2.136 40.621 38.460 0.042 0.000 1.207 122 Y HN 0.418 nan 8.280 nan 0.000 0.452 123 P HA 0.202 nan 4.420 nan 0.000 0.276 123 P C -0.938 176.462 177.300 0.166 0.000 1.230 123 P CA -0.016 63.187 63.100 0.173 0.000 0.776 123 P CB 1.154 32.950 31.700 0.159 0.000 0.888 124 L N 2.316 123.630 121.223 0.151 0.000 2.324 124 L HA 0.605 4.974 4.340 0.048 0.000 0.274 124 L C 0.558 177.462 176.870 0.058 0.000 1.012 124 L CA -0.783 54.119 54.840 0.104 0.000 0.859 124 L CB 1.302 43.422 42.059 0.101 0.000 1.224 124 L HN 0.339 nan 8.230 nan 0.000 0.429 125 A N 5.089 127.948 122.820 0.065 0.000 2.282 125 A HA 0.914 5.263 4.320 0.048 0.000 0.319 125 A C -2.250 175.355 177.584 0.035 0.000 1.121 125 A CA -1.296 50.765 52.037 0.040 0.000 0.836 125 A CB 0.397 19.508 19.000 0.185 0.000 1.146 125 A HN 0.470 nan 8.150 nan 0.000 0.494 126 P HA 0.308 nan 4.420 nan 0.000 0.274 126 P C -0.064 177.278 177.300 0.070 0.000 1.246 126 P CA 0.013 63.134 63.100 0.035 0.000 0.795 126 P CB 0.694 32.413 31.700 0.032 0.000 1.006 127 G N 0.490 109.320 108.800 0.049 0.000 2.655 127 G HA2 0.461 4.450 3.960 0.048 0.000 0.334 127 G HA3 0.461 4.450 3.960 0.048 0.000 0.334 127 G C -0.328 174.601 174.900 0.048 0.000 1.099 127 G CA -0.208 44.922 45.100 0.050 0.000 1.075 127 G HN 0.415 nan 8.290 nan 0.000 0.463 137 M N 1.279 120.888 119.600 0.016 0.000 2.664 137 M HA 0.704 5.213 4.480 0.048 0.000 0.279 137 M C -2.154 174.147 176.300 0.003 0.000 1.275 137 M CA -0.465 54.841 55.300 0.010 0.000 0.829 137 M CB 2.375 34.972 32.600 -0.004 0.000 1.727 137 M HN 0.215 nan 8.290 nan 0.000 0.459 138 V N 0.642 120.545 119.914 -0.019 0.000 2.686 138 V HA 0.523 4.672 4.120 0.048 0.000 0.306 138 V C -1.048 174.962 176.094 -0.141 0.000 1.065 138 V CA -0.588 61.681 62.300 -0.052 0.000 0.894 138 V CB 2.438 34.262 31.823 0.002 0.000 1.004 138 V HN 0.862 nan 8.190 nan 0.000 0.424 139 T N 6.524 120.988 114.554 -0.150 0.000 2.821 139 T HA 0.606 4.985 4.350 0.048 0.000 0.307 139 T C -0.227 174.332 174.700 -0.233 0.000 1.034 139 T CA -0.194 61.802 62.100 -0.173 0.000 0.953 139 T CB 0.245 69.061 68.868 -0.087 0.000 0.968 139 T HN 0.329 nan 8.240 nan 0.000 0.462 140 L N 2.062 123.073 121.223 -0.353 0.000 2.387 140 L HA 0.937 5.306 4.340 0.048 0.000 0.266 140 L C 0.896 177.649 176.870 -0.195 0.000 1.059 140 L CA -0.820 53.817 54.840 -0.339 0.000 0.801 140 L CB 1.212 42.969 42.059 -0.504 0.000 1.223 140 L HN 0.723 nan 8.230 nan 0.000 0.456 141 G N -0.805 108.019 108.800 0.042 0.000 2.649 141 G HA2 0.568 4.557 3.960 0.048 0.000 0.290 141 G HA3 0.568 4.557 3.960 0.048 0.000 0.290 141 G C -1.780 173.368 174.900 0.413 0.000 1.426 141 G CA -0.458 44.818 45.100 0.294 0.000 0.794 141 G HN 0.925 nan 8.290 nan 0.000 0.483 142 c N -0.616 118.240 118.600 0.426 0.000 2.797 142 c HA 0.829 5.428 4.570 0.048 0.000 0.306 142 c C -0.871 173.327 174.090 0.181 0.000 1.207 142 c CA -1.136 55.326 56.329 0.222 0.000 1.507 142 c CB 0.796 43.344 42.510 0.064 0.000 2.028 142 c HN 0.941 nan 8.230 nan 0.000 0.475 143 L N 3.966 125.291 121.223 0.170 0.000 2.257 143 L HA 0.693 5.062 4.340 0.048 0.000 0.290 143 L C -0.362 176.587 176.870 0.133 0.000 1.044 143 L CA -0.351 54.600 54.840 0.184 0.000 0.810 143 L CB 1.135 43.343 42.059 0.247 0.000 1.193 143 L HN 0.723 nan 8.230 nan 0.000 0.425 144 V N 6.061 126.056 119.914 0.136 0.000 2.333 144 V HA 0.467 4.616 4.120 0.048 0.000 0.274 144 V C 0.134 176.386 176.094 0.264 0.000 1.028 144 V CA -0.618 61.752 62.300 0.118 0.000 0.851 144 V CB 0.871 32.725 31.823 0.052 0.000 1.000 144 V HN 0.770 nan 8.190 nan 0.000 0.456 145 K N 2.988 123.507 120.400 0.199 0.000 2.318 145 K HA 0.640 4.989 4.320 0.048 0.000 0.249 145 K C 0.786 177.487 176.600 0.168 0.000 0.942 145 K CA 0.009 56.415 56.287 0.198 0.000 0.808 145 K CB 1.798 34.441 32.500 0.239 0.000 1.189 145 K HN 0.867 nan 8.250 nan 0.000 0.428 146 G N 2.650 111.497 108.800 0.079 0.000 2.273 146 G HA2 -0.283 3.706 3.960 0.048 0.000 0.280 146 G HA3 -0.283 3.706 3.960 0.048 0.000 0.280 146 G C -0.600 174.343 174.900 0.072 0.000 1.047 146 G CA 1.212 46.334 45.100 0.038 0.000 0.869 146 G HN 0.608 nan 8.290 nan 0.000 0.502 147 Y N -2.468 117.861 120.300 0.048 0.000 2.568 147 Y HA 0.887 5.467 4.550 0.051 0.000 0.327 147 Y C -0.328 175.723 175.900 0.252 0.000 1.163 147 Y CA -2.954 55.140 58.100 -0.010 0.000 1.219 147 Y CB 1.419 39.708 38.460 -0.286 0.000 1.308 147 Y HN 0.477 nan 8.280 nan 0.000 0.503 148 F N 1.940 122.047 119.950 0.262 0.000 2.680 148 F HA 0.491 5.044 4.527 0.043 0.000 0.315 148 F C -3.068 173.001 175.800 0.448 0.000 1.099 148 F CA -1.841 56.370 58.000 0.351 0.000 1.033 148 F CB 1.914 41.000 39.000 0.143 0.000 1.285 148 F HN 0.456 nan 8.300 nan 0.000 0.457 149 P HA 0.192 nan 4.420 nan 0.000 0.282 149 P C -0.817 176.515 177.300 0.053 0.000 1.287 149 P CA -0.196 62.539 63.100 -0.607 0.000 0.792 149 P CB 0.858 32.152 31.700 -0.677 0.000 1.163 150 E N 0.453 120.551 120.200 -0.170 0.000 2.436 150 E HA 0.071 4.450 4.350 0.048 0.000 0.262 150 E C -1.662 174.894 176.600 -0.075 0.000 1.063 150 E CA -0.373 55.947 56.400 -0.133 0.000 0.944 150 E CB -0.444 29.029 29.700 -0.379 0.000 0.950 150 E HN 0.444 nan 8.360 nan 0.000 0.444 151 P HA 0.348 nan 4.420 nan 0.000 0.317 151 P C -0.752 176.535 177.300 -0.021 0.000 1.301 151 P CA -0.529 62.563 63.100 -0.014 0.000 0.799 151 P CB 0.968 32.635 31.700 -0.055 0.000 1.344 152 V N -4.227 115.614 119.914 -0.121 0.000 3.113 152 V HA 0.892 5.041 4.120 0.048 0.000 0.316 152 V C -0.368 175.655 176.094 -0.119 0.000 1.125 152 V CA -0.763 61.429 62.300 -0.180 0.000 1.026 152 V CB 1.092 32.650 31.823 -0.443 0.000 1.080 152 V HN 0.804 nan 8.190 nan 0.000 0.444 153 T N -0.360 114.125 114.554 -0.114 0.000 2.809 153 T HA 0.807 5.186 4.350 0.048 0.000 0.284 153 T C -0.545 174.087 174.700 -0.113 0.000 0.992 153 T CA -0.486 61.559 62.100 -0.091 0.000 0.957 153 T CB 1.112 69.935 68.868 -0.075 0.000 0.942 153 T HN 0.833 nan 8.240 nan 0.000 0.439 163 S N -0.298 115.417 115.700 0.025 0.000 3.641 163 S HA -0.128 4.371 4.470 0.048 0.000 0.346 163 S C 1.278 175.890 174.600 0.019 0.000 1.074 163 S CA 1.672 59.874 58.200 0.004 0.000 1.026 163 S CB -1.464 61.738 63.200 0.004 0.000 0.908 163 S HN 1.148 nan 8.310 nan 0.000 0.479 164 G N -0.439 108.388 108.800 0.044 0.000 2.195 164 G HA2 -0.345 3.644 3.960 0.048 0.000 0.246 164 G HA3 -0.345 3.644 3.960 0.048 0.000 0.246 164 G C 0.943 175.874 174.900 0.052 0.000 0.984 164 G CA 0.972 46.100 45.100 0.048 0.000 0.633 164 G HN 1.010 nan 8.290 nan 0.000 0.525 165 S N -0.646 115.090 115.700 0.060 0.000 2.368 165 S HA 0.200 4.699 4.470 0.048 0.000 0.225 165 S C 1.231 175.861 174.600 0.050 0.000 1.030 165 S CA 1.006 59.236 58.200 0.050 0.000 0.999 165 S CB -0.185 63.048 63.200 0.054 0.000 0.844 165 S HN 0.512 nan 8.310 nan 0.000 0.459 166 L N 2.317 123.586 121.223 0.077 0.000 2.264 166 L HA 0.429 4.798 4.340 0.048 0.000 0.289 166 L C -0.030 176.862 176.870 0.037 0.000 1.044 166 L CA -0.667 54.198 54.840 0.041 0.000 0.807 166 L CB 1.633 43.711 42.059 0.031 0.000 1.192 166 L HN 0.212 nan 8.230 nan 0.000 0.425 170 G N -0.160 108.502 108.800 -0.230 0.000 2.141 170 G HA2 -0.163 3.826 3.960 0.048 0.000 0.242 170 G HA3 -0.163 3.826 3.960 0.048 0.000 0.242 170 G C -0.160 174.512 174.900 -0.380 0.000 0.982 170 G CA -0.060 44.883 45.100 -0.260 0.000 0.662 170 G HN 1.515 nan 8.290 nan 0.000 0.527 171 V N 1.238 120.894 119.914 -0.429 0.000 2.370 171 V HA 0.590 4.739 4.120 0.048 0.000 0.279 171 V C 0.104 175.886 176.094 -0.521 0.000 1.029 171 V CA -0.616 61.458 62.300 -0.377 0.000 0.870 171 V CB 1.192 32.917 31.823 -0.164 0.000 0.984 171 V HN 0.407 nan 8.190 nan 0.000 0.451 172 H N 1.801 120.771 119.070 -0.166 0.000 2.489 172 H HA 0.636 5.221 4.556 0.049 0.000 0.343 172 H C -0.252 174.862 175.328 -0.358 0.000 1.086 172 H CA -0.343 55.504 56.048 -0.335 0.000 1.198 172 H CB 1.817 31.320 29.762 -0.431 0.000 1.490 172 H HN 0.582 nan 8.280 nan 0.000 0.504 173 T N 4.253 118.622 114.554 -0.308 0.000 2.890 173 T HA 0.315 4.694 4.350 0.048 0.000 0.295 173 T C -0.753 173.820 174.700 -0.211 0.000 0.993 173 T CA -0.656 61.363 62.100 -0.135 0.000 0.979 173 T CB 0.220 69.096 68.868 0.012 0.000 0.967 173 T HN 0.237 nan 8.240 nan 0.000 0.441 174 F N 3.149 123.165 119.950 0.110 0.000 2.380 174 F HA 0.546 5.100 4.527 0.045 0.000 0.321 174 F C -1.797 174.051 175.800 0.081 0.000 1.103 174 F CA -2.520 55.532 58.000 0.087 0.000 1.067 174 F CB 0.120 39.167 39.000 0.078 0.000 1.265 174 F HN 0.310 nan 8.300 nan 0.000 0.517 175 P HA 0.221 nan 4.420 nan 0.000 0.272 175 P C -0.928 176.478 177.300 0.176 0.000 1.223 175 P CA -0.370 62.831 63.100 0.167 0.000 0.784 175 P CB 0.450 32.234 31.700 0.140 0.000 0.923 176 A N 1.885 124.788 122.820 0.138 0.000 2.346 176 A HA 0.449 4.798 4.320 0.048 0.000 0.252 176 A C 0.063 177.758 177.584 0.185 0.000 1.089 176 A CA -0.031 52.107 52.037 0.168 0.000 0.797 176 A CB 0.040 19.090 19.000 0.083 0.000 1.047 176 A HN 0.375 nan 8.150 nan 0.000 0.494 181 Q N 3.008 122.741 119.800 -0.112 0.000 2.330 181 Q HA 0.670 5.039 4.340 0.048 0.000 0.269 181 Q C -0.022 175.917 176.000 -0.101 0.000 1.022 181 Q CA -0.640 55.119 55.803 -0.074 0.000 0.796 181 Q CB 1.955 30.671 28.738 -0.038 0.000 1.271 181 Q HN 0.593 nan 8.270 nan 0.000 0.450 182 S N 2.624 118.272 115.700 -0.087 0.000 3.484 182 S HA -0.187 4.312 4.470 0.048 0.000 0.384 182 S C -0.152 174.362 174.600 -0.142 0.000 0.932 182 S CA 1.015 59.159 58.200 -0.093 0.000 1.293 182 S CB -1.155 62.004 63.200 -0.069 0.000 0.919 182 S HN 1.001 nan 8.310 nan 0.000 0.540 183 D N -1.571 118.720 120.400 -0.181 0.000 3.006 183 D HA -0.212 4.457 4.640 0.048 0.000 0.208 183 D C -0.055 176.034 176.300 -0.351 0.000 1.116 183 D CA 2.032 55.870 54.000 -0.270 0.000 0.998 183 D CB -0.789 39.852 40.800 -0.266 0.000 1.124 183 D HN 0.709 nan 8.370 nan 0.000 0.413 184 L N -0.791 120.260 121.223 -0.287 0.000 2.354 184 L HA 0.529 4.898 4.340 0.048 0.000 0.264 184 L C -0.159 176.502 176.870 -0.348 0.000 1.008 184 L CA -1.142 53.545 54.840 -0.255 0.000 0.819 184 L CB 1.342 43.321 42.059 -0.133 0.000 1.339 184 L HN -0.227 nan 8.230 nan 0.000 0.420 185 Y N -0.040 120.092 120.300 -0.280 0.000 2.335 185 Y HA 0.547 5.121 4.550 0.040 0.000 0.323 185 Y C 0.262 175.824 175.900 -0.563 0.000 1.224 185 Y CA -0.408 57.386 58.100 -0.510 0.000 1.241 185 Y CB 1.980 39.929 38.460 -0.853 0.000 1.235 185 Y HN 0.378 nan 8.280 nan 0.000 0.492 186 T N 4.378 118.908 114.554 -0.041 0.000 2.952 186 T HA 0.653 5.032 4.350 0.048 0.000 0.305 186 T C -1.343 173.494 174.700 0.228 0.000 1.064 186 T CA -0.692 61.477 62.100 0.115 0.000 1.008 186 T CB 1.118 70.044 68.868 0.097 0.000 1.078 186 T HN 0.499 nan 8.240 nan 0.000 0.459 187 L N 0.218 121.632 121.223 0.319 0.000 2.389 187 L HA 1.063 5.432 4.340 0.048 0.000 0.249 187 L C -0.463 176.549 176.870 0.237 0.000 1.083 187 L CA -0.851 54.148 54.840 0.264 0.000 0.876 187 L CB 1.525 43.752 42.059 0.279 0.000 1.489 187 L HN 0.705 nan 8.230 nan 0.000 0.412 188 T N -2.587 112.124 114.554 0.261 0.000 2.900 188 T HA 0.767 5.146 4.350 0.048 0.000 0.303 188 T C -0.758 174.189 174.700 0.411 0.000 1.142 188 T CA -0.445 61.818 62.100 0.273 0.000 1.007 188 T CB 1.404 70.387 68.868 0.193 0.000 1.156 188 T HN 0.934 nan 8.240 nan 0.000 0.490 189 S N 0.762 116.695 115.700 0.389 0.000 2.526 189 S HA 0.817 5.316 4.470 0.048 0.000 0.293 189 S C -0.539 174.369 174.600 0.513 0.000 1.092 189 S CA -0.424 58.055 58.200 0.465 0.000 0.980 189 S CB 1.182 64.661 63.200 0.465 0.000 1.048 189 S HN 1.349 nan 8.310 nan 0.000 0.483 190 S N 2.392 118.317 115.700 0.376 0.000 2.634 190 S HA 0.883 5.382 4.470 0.048 0.000 0.296 190 S C -0.940 173.510 174.600 -0.249 0.000 1.104 190 S CA -0.716 57.553 58.200 0.116 0.000 0.920 190 S CB 1.524 64.837 63.200 0.187 0.000 1.111 190 S HN 1.218 nan 8.310 nan 0.000 0.493 191 V N 0.895 120.462 119.914 -0.579 0.000 2.932 191 V HA 0.740 4.889 4.120 0.048 0.000 0.307 191 V C -1.321 174.507 176.094 -0.443 0.000 1.147 191 V CA -0.198 61.685 62.300 -0.695 0.000 0.951 191 V CB 2.159 33.184 31.823 -1.331 0.000 1.031 191 V HN 1.146 nan 8.190 nan 0.000 0.426 192 T N 5.941 120.321 114.554 -0.289 0.000 2.779 192 T HA 0.704 5.083 4.350 0.048 0.000 0.280 192 T C -0.418 174.178 174.700 -0.173 0.000 0.987 192 T CA -0.241 61.744 62.100 -0.192 0.000 0.966 192 T CB 1.227 70.038 68.868 -0.095 0.000 0.933 192 T HN 1.271 nan 8.240 nan 0.000 0.442 193 V N 1.163 120.985 119.914 -0.153 0.000 3.001 193 V HA 0.813 4.962 4.120 0.048 0.000 0.314 193 V C -3.106 172.974 176.094 -0.025 0.000 1.099 193 V CA -3.476 58.771 62.300 -0.087 0.000 0.989 193 V CB 1.714 33.485 31.823 -0.087 0.000 1.040 193 V HN 0.465 nan 8.190 nan 0.000 0.434 194 P HA 0.250 nan 4.420 nan 0.000 0.268 194 P C 0.886 178.236 177.300 0.082 0.000 1.205 194 P CA 0.309 63.430 63.100 0.036 0.000 0.771 194 P CB 0.833 32.553 31.700 0.034 0.000 0.858 195 S N 1.086 116.833 115.700 0.079 0.000 2.380 195 S HA -0.186 4.313 4.470 0.048 0.000 0.229 195 S C 1.225 175.909 174.600 0.139 0.000 1.050 195 S CA 1.828 60.100 58.200 0.120 0.000 1.100 195 S CB -0.900 62.350 63.200 0.082 0.000 0.984 195 S HN 0.781 nan 8.310 nan 0.000 0.434 199 W N 5.285 126.589 121.300 0.008 0.000 2.478 199 W HA 0.744 5.434 4.660 0.050 0.000 0.318 199 W C -2.839 173.689 176.519 0.015 0.000 1.062 199 W CA -1.947 55.407 57.345 0.015 0.000 1.210 199 W CB 1.839 31.307 29.460 0.014 0.000 1.325 199 W HN 0.163 nan 8.180 nan 0.000 0.496 203 Q N 2.378 122.192 119.800 0.023 0.000 2.230 203 Q HA 0.553 4.922 4.340 0.048 0.000 0.248 203 Q C -0.165 175.915 176.000 0.135 0.000 0.915 203 Q CA -0.189 55.657 55.803 0.072 0.000 0.900 203 Q CB 1.374 30.167 28.738 0.092 0.000 1.229 203 Q HN 0.522 nan 8.270 nan 0.000 0.439 204 T N -1.627 113.009 114.554 0.137 0.000 2.909 204 T HA 0.512 4.891 4.350 0.048 0.000 0.289 204 T C -0.299 174.553 174.700 0.253 0.000 1.005 204 T CA -0.613 61.605 62.100 0.196 0.000 1.084 204 T CB 0.782 69.730 68.868 0.133 0.000 0.975 204 T HN 0.261 nan 8.240 nan 0.000 0.509 205 V N 3.154 123.267 119.914 0.333 0.000 2.638 205 V HA 0.674 4.823 4.120 0.048 0.000 0.306 205 V C 0.123 176.402 176.094 0.308 0.000 1.052 205 V CA -0.560 61.919 62.300 0.298 0.000 0.885 205 V CB 2.170 34.124 31.823 0.220 0.000 0.999 205 V HN 1.258 nan 8.190 nan 0.000 0.424 209 N N 1.377 119.825 118.700 -0.420 0.000 2.476 209 N HA 0.628 5.397 4.740 0.048 0.000 0.257 209 N C -0.666 174.689 175.510 -0.258 0.000 0.970 209 N CA -0.530 52.372 53.050 -0.248 0.000 0.938 209 N CB 1.901 40.292 38.487 -0.159 0.000 1.144 209 N HN 0.707 nan 8.380 nan 0.000 0.500 210 V N 0.870 120.652 119.914 -0.220 0.000 2.612 210 V HA 0.896 5.045 4.120 0.048 0.000 0.301 210 V C -0.038 175.973 176.094 -0.139 0.000 1.046 210 V CA -0.657 61.527 62.300 -0.194 0.000 0.946 210 V CB 1.413 33.117 31.823 -0.199 0.000 1.003 210 V HN 0.837 nan 8.190 nan 0.000 0.459 211 A N 2.337 125.085 122.820 -0.120 0.000 2.488 211 A HA 0.615 4.964 4.320 0.048 0.000 0.298 211 A C -1.084 176.476 177.584 -0.039 0.000 1.044 211 A CA -0.526 51.467 52.037 -0.073 0.000 0.693 211 A CB 1.306 20.265 19.000 -0.068 0.000 1.272 211 A HN 0.942 nan 8.150 nan 0.000 0.402 212 H N 4.788 123.777 119.070 -0.135 0.000 2.673 212 H HA 0.283 4.867 4.556 0.047 0.000 0.293 212 H C -1.848 173.432 175.328 -0.080 0.000 1.065 212 H CA -2.056 53.913 56.048 -0.133 0.000 1.236 212 H CB 1.755 31.449 29.762 -0.113 0.000 1.389 212 H HN 0.464 nan 8.280 nan 0.000 0.481 213 P HA -0.176 nan 4.420 nan 0.000 0.215 213 P C 1.315 178.446 177.300 -0.282 0.000 1.157 213 P CA 1.439 64.407 63.100 -0.219 0.000 0.868 213 P CB 0.222 31.811 31.700 -0.185 0.000 0.788 214 A N 0.647 123.160 122.820 -0.512 0.000 1.978 214 A HA -0.150 4.199 4.320 0.048 0.000 0.220 214 A C 2.225 179.704 177.584 -0.176 0.000 1.170 214 A CA 2.443 54.267 52.037 -0.355 0.000 0.636 214 A CB -1.336 17.426 19.000 -0.396 0.000 0.810 214 A HN 0.436 nan 8.150 nan 0.000 0.448 215 S N -2.075 113.550 115.700 -0.124 0.000 2.539 215 S HA 0.268 4.767 4.470 0.048 0.000 0.221 215 S C 0.509 175.132 174.600 0.037 0.000 0.987 215 S CA 0.632 58.880 58.200 0.080 0.000 0.929 215 S CB -0.252 63.115 63.200 0.277 0.000 0.832 215 S HN 0.791 nan 8.310 nan 0.000 0.492 216 S N 1.774 117.462 115.700 -0.020 0.000 3.628 216 S HA -0.124 4.375 4.470 0.048 0.000 0.373 216 S C 0.226 174.831 174.600 0.008 0.000 0.968 216 S CA 0.870 59.060 58.200 -0.017 0.000 1.215 216 S CB -2.520 60.670 63.200 -0.016 0.000 0.912 216 S HN 1.089 nan 8.310 nan 0.000 0.495 217 T N -1.653 112.919 114.554 0.029 0.000 2.893 217 T HA 0.766 5.145 4.350 0.048 0.000 0.291 217 T C -0.813 173.887 174.700 0.001 0.000 1.028 217 T CA -0.978 61.137 62.100 0.025 0.000 0.995 217 T CB 2.347 71.245 68.868 0.050 0.000 1.051 217 T HN 0.250 nan 8.240 nan 0.000 0.470 218 K N 1.357 121.744 120.400 -0.021 0.000 2.443 218 K HA 0.696 5.045 4.320 0.048 0.000 0.252 218 K C -1.737 174.831 176.600 -0.054 0.000 0.933 218 K CA -0.887 55.374 56.287 -0.043 0.000 0.792 218 K CB 2.568 35.044 32.500 -0.040 0.000 1.185 218 K HN 0.495 nan 8.250 nan 0.000 0.425 219 V N 3.340 123.207 119.914 -0.079 0.000 2.524 219 V HA 0.204 4.353 4.120 0.048 0.000 0.297 219 V C -1.181 174.849 176.094 -0.107 0.000 1.035 219 V CA -0.958 61.289 62.300 -0.087 0.000 0.867 219 V CB 1.812 33.572 31.823 -0.106 0.000 1.004 219 V HN 0.737 nan 8.190 nan 0.000 0.426 220 D N 3.687 124.035 120.400 -0.086 0.000 2.225 220 D HA 0.641 5.310 4.640 0.048 0.000 0.249 220 D C -0.240 176.016 176.300 -0.073 0.000 1.052 220 D CA -0.350 53.595 54.000 -0.091 0.000 0.909 220 D CB 1.916 42.681 40.800 -0.057 0.000 1.186 220 D HN 0.346 nan 8.370 nan 0.000 0.431 221 K N 1.087 121.438 120.400 -0.081 0.000 2.695 221 K HA 0.179 4.528 4.320 0.048 0.000 0.255 221 K C -0.986 175.621 176.600 0.011 0.000 1.016 221 K CA -0.536 55.730 56.287 -0.036 0.000 0.928 221 K CB 1.194 33.660 32.500 -0.057 0.000 1.235 221 K HN 0.116 nan 8.250 nan 0.000 0.467 222 K N 5.030 125.468 120.400 0.062 0.000 2.322 222 K HA 0.252 4.601 4.320 0.048 0.000 0.283 222 K C 0.038 176.746 176.600 0.181 0.000 1.042 222 K CA -0.471 55.893 56.287 0.128 0.000 0.958 222 K CB 0.487 33.057 32.500 0.117 0.000 0.984 222 K HN 0.436 nan 8.250 nan 0.000 0.473 227 P HA 0.295 nan 4.420 nan 0.000 0.264 227 P C 0.037 177.432 177.300 0.159 0.000 1.183 227 P CA 0.158 63.399 63.100 0.236 0.000 0.763 227 P CB 0.336 32.001 31.700 -0.058 0.000 0.807 228 R N 0.000 120.601 120.500 0.168 0.000 2.786 228 R HA 0.000 4.369 4.340 0.048 0.000 0.208 228 R CA 0.000 56.164 56.100 0.106 0.000 0.921 228 R CB 0.000 30.357 30.300 0.095 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535