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 2cde_1_F DATA FIRST_RESID 2 DATA SEQUENCE EADIYQTPRY LVIGTGKKIT LEcSQTMGHD KMYWYQQDPG MELHLIHYSY DATA SEQUENCE GVNSTEKGDL SSESTVSRIR TEHFPLTLES ARPSHTSQYL cASSENIGTA DATA SEQUENCE YEQYFGPGTR LTVTEDLKNV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQDPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.585 176.600 -0.024 0.000 1.382 2 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 3 A N 1.485 124.314 122.820 0.015 0.000 2.339 3 A HA 0.047 4.367 4.320 0.000 0.000 0.272 3 A C 0.426 177.967 177.584 -0.072 0.000 1.182 3 A CA 0.652 52.725 52.037 0.059 0.000 0.819 3 A CB 0.173 19.311 19.000 0.230 0.000 1.115 3 A HN 0.155 nan 8.150 nan 0.000 0.512 4 D N -1.774 118.509 120.400 -0.195 0.000 2.509 4 D HA 0.418 5.058 4.640 0.000 0.000 0.275 4 D C -0.587 175.273 176.300 -0.732 0.000 1.189 4 D CA -0.332 53.408 54.000 -0.434 0.000 1.098 4 D CB 0.933 41.500 40.800 -0.388 0.000 1.177 4 D HN 0.383 nan 8.370 nan 0.000 0.599 5 I N 0.811 120.988 120.570 -0.654 0.000 2.359 5 I HA 0.272 4.442 4.170 0.000 0.000 0.294 5 I C -1.377 174.385 176.117 -0.592 0.000 0.987 5 I CA -0.545 60.455 61.300 -0.500 0.000 1.225 5 I CB 0.488 38.380 38.000 -0.181 0.000 1.366 5 I HN 0.247 nan 8.210 nan 0.000 0.466 6 Y N 5.446 125.768 120.300 0.036 0.000 2.391 6 Y HA 0.485 5.035 4.550 0.000 0.000 0.341 6 Y C -0.040 175.897 175.900 0.061 0.000 0.965 6 Y CA -0.724 57.407 58.100 0.052 0.000 1.067 6 Y CB 1.534 40.027 38.460 0.054 0.000 1.199 6 Y HN 0.523 nan 8.280 nan 0.000 0.450 7 Q N 0.179 120.104 119.800 0.207 0.000 2.239 7 Q HA 0.521 4.861 4.340 0.000 0.000 0.193 7 Q C 0.139 176.241 176.000 0.169 0.000 1.004 7 Q CA -0.293 55.616 55.803 0.177 0.000 1.040 7 Q CB 1.467 30.297 28.738 0.153 0.000 1.149 7 Q HN 0.843 nan 8.270 nan 0.000 0.535 8 T N -0.098 114.540 114.554 0.141 0.000 3.391 8 T HA 0.193 4.543 4.350 0.000 0.000 0.233 8 T C -2.070 172.666 174.700 0.059 0.000 0.960 8 T CA -0.069 62.090 62.100 0.099 0.000 1.342 8 T CB -0.327 68.595 68.868 0.090 0.000 1.124 8 T HN 0.522 nan 8.240 nan 0.000 0.396 9 P HA 0.394 nan 4.420 nan 0.000 0.258 9 P C 0.212 177.463 177.300 -0.083 0.000 1.647 9 P CA -0.231 62.873 63.100 0.007 0.000 1.099 9 P CB 0.809 32.522 31.700 0.021 0.000 1.604 10 R N 1.496 121.908 120.500 -0.147 0.000 2.174 10 R HA -0.132 4.208 4.340 0.000 0.000 0.253 10 R C 0.212 176.015 176.300 -0.829 0.000 1.165 10 R CA 1.501 57.349 56.100 -0.420 0.000 0.984 10 R CB -0.854 29.209 30.300 -0.395 0.000 0.873 10 R HN 0.516 nan 8.270 nan 0.000 0.456 11 Y N -1.595 118.493 120.300 -0.353 0.000 2.524 11 Y HA 0.553 5.103 4.550 0.000 0.000 0.347 11 Y C -0.575 175.244 175.900 -0.136 0.000 1.005 11 Y CA -1.303 56.532 58.100 -0.442 0.000 1.025 11 Y CB 2.055 40.110 38.460 -0.675 0.000 1.275 11 Y HN -0.189 nan 8.280 nan 0.000 0.460 12 L N 2.722 124.047 121.223 0.170 0.000 2.611 12 L HA 0.738 5.078 4.340 0.000 0.000 0.260 12 L C -2.180 174.903 176.870 0.355 0.000 0.924 12 L CA -0.553 54.431 54.840 0.240 0.000 0.901 12 L CB 1.919 44.047 42.059 0.115 0.000 1.369 12 L HN 0.487 nan 8.230 nan 0.000 0.415 13 V N 6.944 127.021 119.914 0.272 0.000 2.638 13 V HA 0.877 4.997 4.120 0.000 0.000 0.306 13 V C -1.119 175.073 176.094 0.163 0.000 1.052 13 V CA -0.305 62.131 62.300 0.227 0.000 0.885 13 V CB 1.734 33.686 31.823 0.214 0.000 0.999 13 V HN 0.880 nan 8.190 nan 0.000 0.424 14 I N 4.090 124.747 120.570 0.146 0.000 3.352 14 I HA 0.811 4.981 4.170 0.000 0.000 0.316 14 I C 0.121 176.303 176.117 0.110 0.000 1.214 14 I CA -0.655 60.711 61.300 0.111 0.000 0.934 14 I CB 1.352 39.398 38.000 0.078 0.000 1.310 14 I HN 0.745 nan 8.210 nan 0.000 0.475 15 G N 0.944 109.796 108.800 0.088 0.000 2.390 15 G HA2 0.414 4.374 3.960 0.000 0.000 0.270 15 G HA3 0.414 4.374 3.960 0.000 0.000 0.270 15 G C -0.070 174.875 174.900 0.076 0.000 1.211 15 G CA -0.092 45.056 45.100 0.080 0.000 0.842 15 G HN 0.944 nan 8.290 nan 0.000 0.519 16 T N 0.285 114.887 114.554 0.080 0.000 2.946 16 T HA 0.380 4.730 4.350 0.000 0.000 0.311 16 T C 1.766 176.504 174.700 0.063 0.000 1.063 16 T CA 1.814 63.964 62.100 0.083 0.000 1.139 16 T CB 0.147 69.060 68.868 0.075 0.000 0.994 16 T HN 1.995 nan 8.240 nan 0.000 0.547 17 G N 3.775 112.615 108.800 0.066 0.000 2.268 17 G HA2 -0.200 3.760 3.960 0.000 0.000 0.240 17 G HA3 -0.200 3.760 3.960 0.000 0.000 0.240 17 G C 0.102 175.020 174.900 0.030 0.000 1.010 17 G CA 0.196 45.323 45.100 0.046 0.000 0.618 17 G HN 0.791 nan 8.290 nan 0.000 0.516 18 K N 1.410 121.828 120.400 0.030 0.000 2.298 18 K HA 0.371 4.691 4.320 0.000 0.000 0.280 18 K C 0.602 177.197 176.600 -0.008 0.000 1.032 18 K CA -0.392 55.903 56.287 0.014 0.000 0.958 18 K CB 1.388 33.901 32.500 0.023 0.000 0.978 18 K HN 0.543 nan 8.250 nan 0.000 0.472 19 K N 2.421 122.809 120.400 -0.021 0.000 2.258 19 K HA 0.266 4.586 4.320 0.000 0.000 0.264 19 K C -0.326 176.235 176.600 -0.065 0.000 1.007 19 K CA -0.127 56.131 56.287 -0.049 0.000 0.941 19 K CB 0.461 32.934 32.500 -0.044 0.000 0.966 19 K HN 0.489 nan 8.250 nan 0.000 0.480 20 I N 0.987 121.492 120.570 -0.109 0.000 2.994 20 I HA 0.258 4.428 4.170 0.000 0.000 0.306 20 I C -1.079 174.941 176.117 -0.160 0.000 1.195 20 I CA -0.850 60.373 61.300 -0.129 0.000 1.001 20 I CB 2.810 40.707 38.000 -0.171 0.000 1.244 20 I HN 0.556 nan 8.210 nan 0.000 0.437 21 T N 5.016 119.483 114.554 -0.144 0.000 3.293 21 T HA 0.441 4.791 4.350 0.000 0.000 0.320 21 T C -0.810 173.817 174.700 -0.123 0.000 0.995 21 T CA -0.434 61.576 62.100 -0.149 0.000 1.041 21 T CB 0.978 69.789 68.868 -0.095 0.000 1.058 21 T HN 0.257 nan 8.240 nan 0.000 0.453 22 L N 3.476 124.593 121.223 -0.176 0.000 2.277 22 L HA 0.491 4.831 4.340 0.000 0.000 0.284 22 L C 0.596 177.533 176.870 0.112 0.000 1.028 22 L CA -0.682 54.115 54.840 -0.072 0.000 0.835 22 L CB 0.987 42.933 42.059 -0.189 0.000 1.215 22 L HN 0.559 nan 8.230 nan 0.000 0.425 23 E N 2.413 122.703 120.200 0.151 0.000 2.314 23 E HA 0.578 4.928 4.350 0.000 0.000 0.262 23 E C -0.644 176.132 176.600 0.294 0.000 1.093 23 E CA -0.413 56.124 56.400 0.228 0.000 0.908 23 E CB 1.959 31.738 29.700 0.133 0.000 1.091 23 E HN 0.708 nan 8.360 nan 0.000 0.425 24 c N -0.604 118.176 118.600 0.299 0.000 3.254 24 c HA 0.615 5.185 4.570 0.000 0.000 0.405 24 c C -0.870 173.359 174.090 0.230 0.000 1.027 24 c CA -1.013 55.450 56.329 0.223 0.000 1.192 24 c CB 0.322 42.876 42.510 0.073 0.000 1.567 24 c HN 0.716 nan 8.230 nan 0.000 0.582 25 S N 1.734 117.545 115.700 0.185 0.000 2.570 25 S HA 0.893 5.363 4.470 0.000 0.000 0.286 25 S C -1.265 173.337 174.600 0.004 0.000 1.099 25 S CA -0.607 57.617 58.200 0.041 0.000 0.913 25 S CB 1.741 64.857 63.200 -0.140 0.000 1.085 25 S HN 1.370 nan 8.310 nan 0.000 0.480 26 Q N -0.570 119.183 119.800 -0.078 0.000 2.325 26 Q HA 0.575 4.915 4.340 0.000 0.000 0.270 26 Q C -0.147 175.785 176.000 -0.114 0.000 1.020 26 Q CA -0.775 54.956 55.803 -0.119 0.000 0.785 26 Q CB 1.113 29.756 28.738 -0.158 0.000 1.259 26 Q HN 0.707 nan 8.270 nan 0.000 0.452 27 T N 0.122 114.625 114.554 -0.086 0.000 3.393 27 T HA 0.273 4.623 4.350 0.000 0.000 0.248 27 T C 0.537 175.181 174.700 -0.095 0.000 0.992 27 T CA -0.036 62.035 62.100 -0.048 0.000 0.929 27 T CB -0.370 68.518 68.868 0.033 0.000 1.065 27 T HN 0.747 nan 8.240 nan 0.000 0.597 28 M N -0.012 119.481 119.600 -0.177 0.000 2.292 28 M HA 0.374 4.854 4.480 0.000 0.000 0.286 28 M C 1.766 178.043 176.300 -0.039 0.000 1.002 28 M CA 0.144 55.324 55.300 -0.201 0.000 1.029 28 M CB 0.772 33.028 32.600 -0.573 0.000 1.537 28 M HN 0.477 nan 8.290 nan 0.000 0.543 29 G N 1.032 109.814 108.800 -0.030 0.000 2.168 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 29 G C -0.185 174.805 174.900 0.149 0.000 0.977 29 G CA 0.063 45.193 45.100 0.051 0.000 0.659 29 G HN 0.644 nan 8.290 nan 0.000 0.533 30 H N 0.662 119.725 119.070 -0.011 0.000 2.964 30 H HA 0.127 4.683 4.556 0.000 0.000 0.328 30 H C 0.846 176.156 175.328 -0.031 0.000 1.030 30 H CA -0.091 55.955 56.048 -0.003 0.000 1.445 30 H CB 0.843 30.619 29.762 0.023 0.000 1.449 30 H HN 0.194 nan 8.280 nan 0.000 0.581 31 D N 2.845 123.291 120.400 0.077 0.000 2.194 31 D HA -0.063 4.577 4.640 0.000 0.000 0.204 31 D C 0.292 176.549 176.300 -0.073 0.000 0.964 31 D CA 1.115 55.117 54.000 0.003 0.000 0.846 31 D CB 0.380 41.190 40.800 0.016 0.000 0.962 31 D HN 0.436 nan 8.370 nan 0.000 0.490 32 K N 0.879 121.238 120.400 -0.068 0.000 2.285 32 K HA 0.344 4.664 4.320 0.000 0.000 0.286 32 K C -0.079 176.354 176.600 -0.277 0.000 1.072 32 K CA 0.065 56.206 56.287 -0.242 0.000 0.913 32 K CB 1.116 33.503 32.500 -0.189 0.000 1.067 32 K HN -0.065 nan 8.250 nan 0.000 0.479 33 M N 3.070 122.344 119.600 -0.543 0.000 2.591 33 M HA 0.415 4.895 4.480 0.000 0.000 0.306 33 M C -1.098 174.969 176.300 -0.388 0.000 1.190 33 M CA -0.863 54.239 55.300 -0.330 0.000 0.889 33 M CB 1.725 34.138 32.600 -0.311 0.000 1.728 33 M HN 0.450 nan 8.290 nan 0.000 0.458 34 Y N -1.301 119.123 120.300 0.207 0.000 2.662 34 Y HA 0.515 5.065 4.550 0.000 0.000 0.335 34 Y C -1.185 174.804 175.900 0.149 0.000 1.066 34 Y CA -0.701 57.552 58.100 0.257 0.000 1.116 34 Y CB 1.735 40.266 38.460 0.117 0.000 1.308 34 Y HN 0.681 nan 8.280 nan 0.000 0.502 35 W N 1.388 122.862 121.300 0.290 0.000 2.258 35 W HA 0.414 5.074 4.660 0.000 0.000 0.287 35 W C -1.602 174.952 176.519 0.058 0.000 1.024 35 W CA -0.424 57.014 57.345 0.155 0.000 1.377 35 W CB 0.650 30.138 29.460 0.047 0.000 1.351 35 W HN 0.416 nan 8.180 nan 0.000 0.334 36 Y N 1.271 121.789 120.300 0.363 0.000 2.340 36 Y HA 0.442 4.992 4.550 0.000 0.000 0.327 36 Y C 0.588 176.613 175.900 0.208 0.000 1.321 36 Y CA -0.263 57.949 58.100 0.187 0.000 1.433 36 Y CB 1.028 39.483 38.460 -0.009 0.000 1.373 36 Y HN 0.159 nan 8.280 nan 0.000 0.538 37 Q N 1.753 121.700 119.800 0.244 0.000 2.487 37 Q HA 0.209 4.549 4.340 0.000 0.000 0.234 37 Q C -2.167 173.781 176.000 -0.087 0.000 0.828 37 Q CA -0.760 55.025 55.803 -0.030 0.000 0.907 37 Q CB 1.446 30.084 28.738 -0.167 0.000 1.462 37 Q HN 0.875 nan 8.270 nan 0.000 0.442 38 Q N 2.373 122.098 119.800 -0.125 0.000 2.322 38 Q HA 0.508 4.848 4.340 0.000 0.000 0.265 38 Q C -0.870 175.049 176.000 -0.135 0.000 0.985 38 Q CA -0.785 54.940 55.803 -0.130 0.000 0.849 38 Q CB 1.762 30.432 28.738 -0.113 0.000 1.274 38 Q HN 0.334 nan 8.270 nan 0.000 0.449 39 D N 3.324 123.661 120.400 -0.105 0.000 2.380 39 D HA 0.077 4.717 4.640 0.000 0.000 0.254 39 D C -1.436 174.833 176.300 -0.053 0.000 1.288 39 D CA -1.712 52.245 54.000 -0.072 0.000 1.008 39 D CB -0.208 40.574 40.800 -0.031 0.000 1.099 39 D HN 0.368 nan 8.370 nan 0.000 0.537 40 P HA -0.076 nan 4.420 nan 0.000 0.206 40 P C 0.419 177.702 177.300 -0.028 0.000 1.142 40 P CA 1.552 64.640 63.100 -0.021 0.000 0.946 40 P CB 0.030 31.727 31.700 -0.005 0.000 0.777 41 G N -0.923 107.865 108.800 -0.020 0.000 3.005 41 G HA2 0.591 4.551 3.960 0.000 0.000 0.342 41 G HA3 0.591 4.551 3.960 0.000 0.000 0.342 41 G C -0.652 174.231 174.900 -0.028 0.000 1.101 41 G CA -0.055 45.032 45.100 -0.023 0.000 1.225 41 G HN 0.136 nan 8.290 nan 0.000 0.462 42 M N 0.833 120.403 119.600 -0.049 0.000 3.118 42 M HA 0.327 4.807 4.480 0.000 0.000 0.276 42 M C -1.757 174.471 176.300 -0.120 0.000 1.099 42 M CA -0.715 54.544 55.300 -0.069 0.000 0.802 42 M CB 1.408 33.973 32.600 -0.058 0.000 1.618 42 M HN 0.249 nan 8.290 nan 0.000 0.535 43 E N 2.012 122.101 120.200 -0.184 0.000 2.249 43 E HA 0.508 4.858 4.350 0.000 0.000 0.280 43 E C -1.039 175.328 176.600 -0.388 0.000 1.016 43 E CA -0.581 55.685 56.400 -0.223 0.000 0.830 43 E CB 0.801 30.399 29.700 -0.171 0.000 1.081 43 E HN 0.540 nan 8.360 nan 0.000 0.395 44 L N 0.932 122.018 121.223 -0.230 0.000 2.540 44 L HA 0.240 4.580 4.340 0.000 0.000 0.276 44 L C -0.079 176.739 176.870 -0.087 0.000 1.212 44 L CA 0.008 54.761 54.840 -0.145 0.000 0.893 44 L CB 0.204 42.226 42.059 -0.062 0.000 1.138 44 L HN 0.370 nan 8.230 nan 0.000 0.491 45 H N 3.578 122.737 119.070 0.149 0.000 2.457 45 H HA 0.378 4.934 4.556 0.000 0.000 0.335 45 H C -0.425 174.954 175.328 0.084 0.000 1.115 45 H CA -1.008 55.111 56.048 0.117 0.000 1.219 45 H CB 2.200 31.986 29.762 0.040 0.000 1.471 45 H HN 0.544 nan 8.280 nan 0.000 0.491 46 L N 4.043 125.309 121.223 0.072 0.000 2.418 46 L HA 0.113 4.453 4.340 0.000 0.000 0.274 46 L C 0.389 177.202 176.870 -0.094 0.000 1.135 46 L CA 0.517 55.169 54.840 -0.315 0.000 0.870 46 L CB -0.298 41.527 42.059 -0.390 0.000 1.154 46 L HN 0.633 nan 8.230 nan 0.000 0.462 47 I N 3.593 124.102 120.570 -0.102 0.000 2.947 47 I HA 0.144 4.314 4.170 0.000 0.000 0.263 47 I C 0.118 175.990 176.117 -0.408 0.000 1.130 47 I CA -0.001 61.145 61.300 -0.257 0.000 1.448 47 I CB -0.030 37.786 38.000 -0.306 0.000 1.222 47 I HN 0.517 nan 8.210 nan 0.000 0.453 48 H N -0.106 119.080 119.070 0.194 0.000 2.930 48 H HA 0.488 5.044 4.556 0.000 0.000 0.371 48 H C -1.619 173.951 175.328 0.404 0.000 1.169 48 H CA -0.731 55.451 56.048 0.223 0.000 1.157 48 H CB 1.997 31.871 29.762 0.186 0.000 1.789 48 H HN 0.033 nan 8.280 nan 0.000 0.547 49 Y N -1.014 119.495 120.300 0.347 0.000 2.571 49 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 49 Y C -0.922 174.911 175.900 -0.111 0.000 1.076 49 Y CA -0.930 57.203 58.100 0.054 0.000 1.029 49 Y CB 1.761 40.106 38.460 -0.193 0.000 1.308 49 Y HN 0.499 nan 8.280 nan 0.000 0.461 50 S N 1.446 116.928 115.700 -0.362 0.000 2.547 50 S HA 0.447 4.917 4.470 0.000 0.000 0.281 50 S C -1.001 173.354 174.600 -0.409 0.000 1.118 50 S CA -0.563 57.386 58.200 -0.418 0.000 0.947 50 S CB 0.629 63.384 63.200 -0.741 0.000 1.053 50 S HN 0.692 nan 8.310 nan 0.000 0.482 51 Y N 3.178 123.386 120.300 -0.152 0.000 2.523 51 Y HA 0.436 4.986 4.550 0.000 0.000 0.279 51 Y C 1.655 177.479 175.900 -0.126 0.000 1.139 51 Y CA 0.732 58.767 58.100 -0.108 0.000 1.296 51 Y CB 0.256 38.695 38.460 -0.036 0.000 1.045 51 Y HN 0.938 nan 8.280 nan 0.000 0.538 52 G N -1.251 107.541 108.800 -0.014 0.000 2.336 52 G HA2 0.244 4.204 3.960 0.000 0.000 0.286 52 G HA3 0.244 4.204 3.960 0.000 0.000 0.286 52 G C -1.610 173.255 174.900 -0.058 0.000 1.269 52 G CA -0.892 44.180 45.100 -0.048 0.000 0.873 52 G HN -0.229 nan 8.290 nan 0.000 0.494 53 V N 2.069 121.966 119.914 -0.028 0.000 2.694 53 V HA 0.157 4.277 4.120 0.000 0.000 0.306 53 V C 1.030 177.122 176.094 -0.003 0.000 1.054 53 V CA 1.037 63.330 62.300 -0.011 0.000 1.161 53 V CB 0.708 32.534 31.823 0.005 0.000 0.916 53 V HN 0.952 nan 8.190 nan 0.000 0.490 54 N N 1.079 119.782 118.700 0.006 0.000 2.828 54 N HA -0.164 4.576 4.740 0.000 0.000 0.248 54 N C 0.265 175.777 175.510 0.004 0.000 1.044 54 N CA 1.335 54.390 53.050 0.008 0.000 0.851 54 N CB -1.055 37.435 38.487 0.005 0.000 1.136 54 N HN 0.987 nan 8.380 nan 0.000 0.572 55 S N -0.400 115.300 115.700 -0.001 0.000 2.478 55 S HA 0.718 5.188 4.470 0.000 0.000 0.312 55 S C 0.066 174.660 174.600 -0.010 0.000 1.094 55 S CA 0.087 58.294 58.200 0.012 0.000 1.081 55 S CB 2.721 65.964 63.200 0.071 0.000 1.007 55 S HN 0.314 nan 8.310 nan 0.000 0.475 56 T N 0.590 115.135 114.554 -0.015 0.000 2.991 56 T HA 0.712 5.062 4.350 0.000 0.000 0.303 56 T C -1.320 173.312 174.700 -0.114 0.000 1.015 56 T CA -0.704 61.385 62.100 -0.019 0.000 1.007 56 T CB 1.687 70.567 68.868 0.019 0.000 1.034 56 T HN 0.589 nan 8.240 nan 0.000 0.446 57 E N 1.853 121.904 120.200 -0.248 0.000 2.423 57 E HA 0.582 4.932 4.350 0.000 0.000 0.269 57 E C -0.948 175.589 176.600 -0.106 0.000 0.948 57 E CA -1.054 55.113 56.400 -0.389 0.000 0.802 57 E CB 2.237 31.266 29.700 -1.119 0.000 1.339 57 E HN 0.666 nan 8.360 nan 0.000 0.445 58 K N -0.136 120.252 120.400 -0.021 0.000 2.426 58 K HA 0.466 4.786 4.320 0.000 0.000 0.254 58 K C 0.551 177.250 176.600 0.165 0.000 0.936 58 K CA -0.521 55.843 56.287 0.128 0.000 0.801 58 K CB 2.012 34.590 32.500 0.130 0.000 1.139 58 K HN 0.646 nan 8.250 nan 0.000 0.424 59 G N 1.506 110.412 108.800 0.177 0.000 2.777 59 G HA2 -0.091 3.869 3.960 0.000 0.000 0.211 59 G HA3 -0.091 3.869 3.960 0.000 0.000 0.211 59 G C 0.069 175.007 174.900 0.063 0.000 1.149 59 G CA 0.379 45.587 45.100 0.180 0.000 0.785 59 G HN 0.546 nan 8.290 nan 0.000 0.536 60 D N 0.014 120.421 120.400 0.012 0.000 2.505 60 D HA 0.291 4.931 4.640 0.000 0.000 0.249 60 D C 1.257 177.555 176.300 -0.003 0.000 1.082 60 D CA -0.551 53.435 54.000 -0.024 0.000 0.839 60 D CB 2.092 42.852 40.800 -0.066 0.000 1.317 60 D HN -0.050 nan 8.370 nan 0.000 0.497 61 L N 1.899 123.123 121.223 0.001 0.000 2.376 61 L HA -0.028 4.312 4.340 0.000 0.000 0.219 61 L C 1.036 177.913 176.870 0.013 0.000 1.133 61 L CA 0.548 55.396 54.840 0.014 0.000 0.816 61 L CB -0.223 41.843 42.059 0.012 0.000 0.933 61 L HN 0.293 nan 8.230 nan 0.000 0.449 62 S N -1.657 114.043 115.700 -0.000 0.000 2.252 62 S HA 0.322 4.792 4.470 0.000 0.000 0.187 62 S C 0.491 175.096 174.600 0.008 0.000 1.587 62 S CA -0.298 57.907 58.200 0.007 0.000 1.215 62 S CB 1.141 64.340 63.200 -0.002 0.000 1.085 62 S HN 0.218 nan 8.310 nan 0.000 0.466 63 S N 1.089 116.802 115.700 0.021 0.000 2.554 63 S HA 0.155 4.625 4.470 0.000 0.000 0.227 63 S C 0.639 175.287 174.600 0.080 0.000 1.050 63 S CA 0.213 58.424 58.200 0.018 0.000 0.927 63 S CB -0.783 62.367 63.200 -0.084 0.000 0.859 63 S HN 1.021 nan 8.310 nan 0.000 0.494 64 E N 1.410 121.662 120.200 0.086 0.000 2.269 64 E HA -0.219 4.131 4.350 0.000 0.000 0.223 64 E C -0.277 176.368 176.600 0.076 0.000 1.244 64 E CA 0.626 57.083 56.400 0.096 0.000 0.713 64 E CB -2.724 27.058 29.700 0.137 0.000 1.178 64 E HN 0.762 nan 8.360 nan 0.000 0.370 65 S N -1.237 114.520 115.700 0.094 0.000 2.567 65 S HA 0.763 5.233 4.470 0.000 0.000 0.270 65 S C -0.414 174.207 174.600 0.035 0.000 1.152 65 S CA -0.317 57.912 58.200 0.049 0.000 0.835 65 S CB 2.293 65.512 63.200 0.031 0.000 1.115 65 S HN 0.809 nan 8.310 nan 0.000 0.459 66 T N -1.544 112.909 114.554 -0.168 0.000 2.903 66 T HA 0.829 5.179 4.350 0.000 0.000 0.299 66 T C -0.246 174.228 174.700 -0.376 0.000 1.093 66 T CA -0.420 61.480 62.100 -0.333 0.000 1.002 66 T CB 0.942 69.702 68.868 -0.180 0.000 1.127 66 T HN 1.959 nan 8.240 nan 0.000 0.488 67 V N -0.840 118.830 119.914 -0.407 0.000 3.113 67 V HA 1.013 5.133 4.120 0.000 0.000 0.316 67 V C -0.455 175.628 176.094 -0.019 0.000 1.125 67 V CA -0.853 61.312 62.300 -0.225 0.000 1.026 67 V CB 1.683 33.352 31.823 -0.256 0.000 1.080 67 V HN 1.468 nan 8.190 nan 0.000 0.444 68 S N 1.115 116.883 115.700 0.113 0.000 2.677 68 S HA 0.674 5.144 4.470 0.000 0.000 0.283 68 S C -0.655 174.103 174.600 0.263 0.000 1.159 68 S CA -0.763 57.522 58.200 0.142 0.000 1.001 68 S CB 1.748 64.987 63.200 0.066 0.000 1.032 68 S HN 1.002 nan 8.310 nan 0.000 0.487 69 R N 2.818 123.444 120.500 0.210 0.000 3.752 69 R HA 0.537 4.877 4.340 0.000 0.000 0.291 69 R C 0.392 176.748 176.300 0.094 0.000 1.433 69 R CA -0.732 55.465 56.100 0.161 0.000 1.518 69 R CB -1.332 28.970 30.300 0.004 0.000 1.413 69 R HN 0.876 nan 8.270 nan 0.000 0.676 70 I N -0.205 120.431 120.570 0.110 0.000 2.493 70 I HA -0.128 4.042 4.170 0.000 0.000 0.254 70 I C 0.645 176.810 176.117 0.079 0.000 1.160 70 I CA 1.097 62.444 61.300 0.078 0.000 1.445 70 I CB 0.006 38.050 38.000 0.073 0.000 1.086 70 I HN 0.190 nan 8.210 nan 0.000 0.433 71 R N -0.819 119.747 120.500 0.109 0.000 2.837 71 R HA 0.338 4.678 4.340 0.000 0.000 0.271 71 R C 0.678 177.015 176.300 0.062 0.000 0.993 71 R CA -0.467 55.689 56.100 0.094 0.000 0.931 71 R CB 1.488 31.878 30.300 0.149 0.000 1.206 71 R HN -0.202 nan 8.270 nan 0.000 0.474 72 T N 0.828 115.397 114.554 0.024 0.000 2.915 72 T HA -0.097 4.253 4.350 0.000 0.000 0.269 72 T C 0.933 175.617 174.700 -0.028 0.000 1.071 72 T CA 1.416 63.512 62.100 -0.007 0.000 1.132 72 T CB 0.020 68.885 68.868 -0.004 0.000 0.878 72 T HN 0.505 nan 8.240 nan 0.000 0.479 73 E N 0.098 120.265 120.200 -0.054 0.000 2.230 73 E HA 0.046 4.396 4.350 0.000 0.000 0.192 73 E C 0.499 176.934 176.600 -0.276 0.000 0.987 73 E CA 0.706 56.996 56.400 -0.184 0.000 0.841 73 E CB 0.107 29.641 29.700 -0.277 0.000 0.783 73 E HN 0.522 nan 8.360 nan 0.000 0.481 74 H N -1.040 118.091 119.070 0.102 0.000 2.492 74 H HA 0.306 4.862 4.556 0.000 0.000 0.345 74 H C -1.054 174.428 175.328 0.256 0.000 1.136 74 H CA -0.678 55.463 56.048 0.154 0.000 1.202 74 H CB 1.360 31.198 29.762 0.127 0.000 1.524 74 H HN -0.028 nan 8.280 nan 0.000 0.506 75 F N 5.009 125.085 119.950 0.210 0.000 2.664 75 F HA 0.249 4.776 4.527 0.000 0.000 0.353 75 F C -2.763 173.254 175.800 0.362 0.000 1.498 75 F CA -2.665 55.450 58.000 0.192 0.000 1.109 75 F CB 0.773 39.817 39.000 0.074 0.000 1.728 75 F HN 0.219 nan 8.300 nan 0.000 0.580 76 P HA 0.076 nan 4.420 nan 0.000 0.271 76 P C -0.492 176.817 177.300 0.015 0.000 1.220 76 P CA -0.059 63.154 63.100 0.188 0.000 0.768 76 P CB 1.774 33.536 31.700 0.104 0.000 0.848 77 L N 4.211 125.360 121.223 -0.122 0.000 2.360 77 L HA 0.558 4.898 4.340 0.000 0.000 0.271 77 L C -0.522 176.112 176.870 -0.393 0.000 1.057 77 L CA 0.139 54.650 54.840 -0.548 0.000 0.803 77 L CB 1.416 42.628 42.059 -1.411 0.000 1.207 77 L HN 0.421 nan 8.230 nan 0.000 0.445 78 T N 5.064 119.395 114.554 -0.371 0.000 2.956 78 T HA 0.506 4.856 4.350 0.000 0.000 0.312 78 T C -0.633 173.906 174.700 -0.268 0.000 1.151 78 T CA -0.472 61.462 62.100 -0.278 0.000 1.024 78 T CB 1.804 70.562 68.868 -0.184 0.000 1.140 78 T HN 0.479 nan 8.240 nan 0.000 0.473 79 L N 2.533 123.595 121.223 -0.268 0.000 2.343 79 L HA 0.420 4.760 4.340 0.000 0.000 0.278 79 L C 1.287 178.054 176.870 -0.171 0.000 0.996 79 L CA -0.741 53.938 54.840 -0.267 0.000 0.831 79 L CB 1.959 43.756 42.059 -0.438 0.000 1.232 79 L HN 0.672 nan 8.230 nan 0.000 0.413 80 E N 1.901 122.035 120.200 -0.110 0.000 2.097 80 E HA -0.136 4.214 4.350 0.000 0.000 0.196 80 E C 0.304 176.877 176.600 -0.046 0.000 1.000 80 E CA 1.206 57.568 56.400 -0.064 0.000 0.804 80 E CB 0.325 30.004 29.700 -0.034 0.000 0.740 80 E HN 0.608 nan 8.360 nan 0.000 0.454 81 S N -1.835 113.845 115.700 -0.034 0.000 2.541 81 S HA 0.767 5.237 4.470 0.000 0.000 0.271 81 S C -0.647 173.971 174.600 0.030 0.000 1.133 81 S CA -0.629 57.573 58.200 0.003 0.000 0.876 81 S CB 1.707 64.927 63.200 0.034 0.000 1.105 81 S HN 0.230 nan 8.310 nan 0.000 0.470 82 A N 2.541 125.393 122.820 0.053 0.000 2.354 82 A HA 0.789 5.109 4.320 0.000 0.000 0.269 82 A C 0.236 177.975 177.584 0.257 0.000 1.109 82 A CA -0.574 51.547 52.037 0.141 0.000 0.800 82 A CB 0.310 19.366 19.000 0.093 0.000 1.045 82 A HN 0.836 nan 8.150 nan 0.000 0.489 83 R N 2.013 122.808 120.500 0.491 0.000 2.651 83 R HA 0.324 4.664 4.340 0.000 0.000 0.278 83 R C -2.350 174.000 176.300 0.083 0.000 1.010 83 R CA -1.755 54.436 56.100 0.151 0.000 0.896 83 R CB 2.044 32.280 30.300 -0.108 0.000 1.211 83 R HN 0.378 nan 8.270 nan 0.000 0.456 84 P HA -0.249 nan 4.420 nan 0.000 0.216 84 P C 1.132 178.450 177.300 0.029 0.000 1.154 84 P CA 1.654 64.794 63.100 0.067 0.000 0.865 84 P CB 0.184 31.916 31.700 0.052 0.000 0.789 85 S N -2.115 113.536 115.700 -0.082 0.000 2.493 85 S HA -0.229 4.241 4.470 0.000 0.000 0.243 85 S C 1.719 176.268 174.600 -0.084 0.000 0.991 85 S CA 1.091 59.225 58.200 -0.111 0.000 0.957 85 S CB -1.359 61.729 63.200 -0.186 0.000 0.756 85 S HN 0.262 nan 8.310 nan 0.000 0.521 86 H N 1.473 120.610 119.070 0.112 0.000 2.415 86 H HA 0.141 4.697 4.556 0.000 0.000 0.297 86 H C 0.501 175.960 175.328 0.218 0.000 1.048 86 H CA 0.986 57.143 56.048 0.181 0.000 1.365 86 H CB -0.994 28.859 29.762 0.152 0.000 1.421 86 H HN 0.357 nan 8.280 nan 0.000 0.533 87 T N 2.059 116.781 114.554 0.279 0.000 2.476 87 T HA 0.102 4.452 4.350 0.000 0.000 0.236 87 T C 0.497 175.292 174.700 0.160 0.000 1.100 87 T CA 0.738 62.973 62.100 0.225 0.000 1.485 87 T CB -0.324 68.644 68.868 0.166 0.000 1.093 87 T HN 0.249 nan 8.240 nan 0.000 0.495 88 S N 2.059 117.857 115.700 0.164 0.000 2.656 88 S HA 0.346 4.816 4.470 0.000 0.000 0.265 88 S C -1.830 172.701 174.600 -0.114 0.000 1.132 88 S CA -0.968 57.204 58.200 -0.047 0.000 0.819 88 S CB 1.308 64.368 63.200 -0.234 0.000 1.119 88 S HN 0.694 nan 8.310 nan 0.000 0.476 89 Q N 0.598 120.264 119.800 -0.223 0.000 2.243 89 Q HA 0.522 4.862 4.340 0.000 0.000 0.252 89 Q C -1.889 173.940 176.000 -0.285 0.000 0.909 89 Q CA -0.291 55.433 55.803 -0.132 0.000 0.922 89 Q CB 0.753 29.441 28.738 -0.083 0.000 1.215 89 Q HN 0.634 nan 8.270 nan 0.000 0.427 90 Y N 3.250 123.609 120.300 0.098 0.000 2.329 90 Y HA 0.380 4.930 4.550 0.000 0.000 0.328 90 Y C -0.625 175.509 175.900 0.391 0.000 0.992 90 Y CA -0.642 57.582 58.100 0.208 0.000 1.151 90 Y CB 1.245 39.748 38.460 0.072 0.000 1.150 90 Y HN 0.427 nan 8.280 nan 0.000 0.450 91 L N 3.364 124.906 121.223 0.532 0.000 2.317 91 L HA 0.509 4.849 4.340 0.000 0.000 0.281 91 L C -0.145 176.862 176.870 0.229 0.000 1.024 91 L CA -0.788 54.276 54.840 0.373 0.000 0.810 91 L CB 1.508 43.711 42.059 0.240 0.000 1.240 91 L HN 0.680 nan 8.230 nan 0.000 0.427 92 c N 2.966 121.480 118.600 -0.143 0.000 2.459 92 c HA 0.874 5.444 4.570 0.000 0.000 0.374 92 c C 0.368 174.410 174.090 -0.080 0.000 1.241 92 c CA -0.221 55.752 56.329 -0.595 0.000 2.352 92 c CB 0.537 42.721 42.510 -0.543 0.000 2.490 92 c HN 0.937 nan 8.230 nan 0.000 0.583 93 A N 3.086 125.909 122.820 0.006 0.000 2.594 93 A HA 0.879 5.199 4.320 0.000 0.000 0.295 93 A C -0.702 177.129 177.584 0.413 0.000 1.071 93 A CA 0.022 52.223 52.037 0.273 0.000 0.685 93 A CB 1.531 20.657 19.000 0.210 0.000 1.285 93 A HN 1.830 nan 8.150 nan 0.000 0.405 94 S N 0.029 115.982 115.700 0.422 0.000 2.535 94 S HA 0.817 5.287 4.470 0.000 0.000 0.272 94 S C -0.637 174.279 174.600 0.526 0.000 1.149 94 S CA 0.136 58.602 58.200 0.444 0.000 0.888 94 S CB 1.236 64.572 63.200 0.227 0.000 1.110 94 S HN 2.179 nan 8.310 nan 0.000 0.463 95 S N 0.946 116.958 115.700 0.520 0.000 2.568 95 S HA 0.670 5.140 4.470 0.000 0.000 0.293 95 S C -0.272 174.173 174.600 -0.259 0.000 1.089 95 S CA -0.812 57.541 58.200 0.254 0.000 0.945 95 S CB 1.434 64.775 63.200 0.235 0.000 1.077 95 S HN 0.984 nan 8.310 nan 0.000 0.485 96 E N 0.257 120.224 120.200 -0.388 0.000 2.492 96 E HA -0.020 4.330 4.350 0.000 0.000 0.266 96 E C 0.335 176.735 176.600 -0.333 0.000 1.187 96 E CA 0.111 56.164 56.400 -0.578 0.000 1.036 96 E CB 0.269 29.901 29.700 -0.113 0.000 0.994 96 E HN 0.696 nan 8.360 nan 0.000 0.468 97 N N 0.571 119.131 118.700 -0.234 0.000 2.407 97 N HA 0.200 4.940 4.740 0.000 0.000 0.182 97 N C -0.086 175.399 175.510 -0.043 0.000 1.079 97 N CA 0.376 53.367 53.050 -0.098 0.000 0.882 97 N CB 0.709 39.159 38.487 -0.061 0.000 1.106 97 N HN 0.304 nan 8.380 nan 0.000 0.461 98 I N -0.888 119.656 120.570 -0.043 0.000 3.145 98 I HA 0.425 4.595 4.170 0.000 0.000 0.313 98 I C 0.934 177.046 176.117 -0.010 0.000 1.122 98 I CA -0.820 60.469 61.300 -0.019 0.000 0.987 98 I CB 2.018 40.007 38.000 -0.018 0.000 1.236 98 I HN 0.121 nan 8.210 nan 0.000 0.453 99 G N 1.793 110.593 108.800 -0.001 0.000 2.575 99 G HA2 -0.235 3.725 3.960 0.000 0.000 0.267 99 G HA3 -0.235 3.725 3.960 0.000 0.000 0.267 99 G C -0.013 174.900 174.900 0.022 0.000 1.264 99 G CA -0.140 44.965 45.100 0.007 0.000 0.935 99 G HN 0.608 nan 8.290 nan 0.000 0.568 100 T N 2.320 116.894 114.554 0.033 0.000 3.121 100 T HA 0.485 4.835 4.350 0.000 0.000 0.256 100 T C 1.090 175.835 174.700 0.075 0.000 0.942 100 T CA 1.124 63.253 62.100 0.048 0.000 1.158 100 T CB -0.648 68.253 68.868 0.054 0.000 0.963 100 T HN 1.982 nan 8.240 nan 0.000 0.660 101 A N 3.763 126.614 122.820 0.053 0.000 2.552 101 A HA -0.098 4.222 4.320 0.000 0.000 0.275 101 A C -0.053 177.588 177.584 0.096 0.000 0.917 101 A CA 0.455 52.526 52.037 0.057 0.000 1.021 101 A CB -0.484 18.538 19.000 0.037 0.000 0.774 101 A HN 0.738 nan 8.150 nan 0.000 0.426 102 Y N 1.237 121.510 120.300 -0.046 0.000 2.419 102 Y HA 0.603 5.153 4.550 0.000 0.000 0.328 102 Y C 0.373 176.267 175.900 -0.010 0.000 1.162 102 Y CA -0.378 57.703 58.100 -0.032 0.000 1.174 102 Y CB 1.448 39.884 38.460 -0.039 0.000 1.228 102 Y HN 0.759 nan 8.280 nan 0.000 0.473 103 E N 3.946 124.062 120.200 -0.141 0.000 2.290 103 E HA 0.248 4.598 4.350 0.000 0.000 0.274 103 E C -2.002 174.585 176.600 -0.022 0.000 0.889 103 E CA -0.740 55.660 56.400 -0.000 0.000 0.760 103 E CB 1.757 31.440 29.700 -0.028 0.000 1.206 103 E HN 0.736 nan 8.360 nan 0.000 0.419 104 Q N 3.623 123.495 119.800 0.119 0.000 2.650 104 Q HA 0.184 4.524 4.340 0.000 0.000 0.239 104 Q C -0.926 175.158 176.000 0.141 0.000 0.893 104 Q CA -0.712 55.125 55.803 0.057 0.000 0.755 104 Q CB -0.012 28.739 28.738 0.021 0.000 1.349 104 Q HN 0.616 nan 8.270 nan 0.000 0.461 105 Y N -0.376 119.950 120.300 0.043 0.000 2.883 105 Y HA 0.402 4.952 4.550 0.000 0.000 0.385 105 Y C 0.410 176.348 175.900 0.062 0.000 1.067 105 Y CA -1.262 56.854 58.100 0.028 0.000 1.682 105 Y CB -0.143 38.295 38.460 -0.036 0.000 1.606 105 Y HN 0.350 nan 8.280 nan 0.000 0.508 106 F N 2.276 122.129 119.950 -0.163 0.000 2.257 106 F HA -0.086 4.441 4.527 0.000 0.000 0.302 106 F C 2.138 177.875 175.800 -0.105 0.000 1.056 106 F CA 1.040 58.933 58.000 -0.178 0.000 1.353 106 F CB -0.680 38.224 39.000 -0.160 0.000 1.064 106 F HN 0.551 nan 8.300 nan 0.000 0.520 107 G N 2.311 111.162 108.800 0.084 0.000 2.815 107 G HA2 -0.173 3.787 3.960 0.000 0.000 0.304 107 G HA3 -0.173 3.787 3.960 0.000 0.000 0.304 107 G C -1.229 173.668 174.900 -0.006 0.000 0.392 107 G CA -0.301 44.822 45.100 0.038 0.000 1.202 107 G HN 0.249 nan 8.290 nan 0.000 0.200 108 P HA -0.131 nan 4.420 nan 0.000 0.223 108 P C 1.299 178.552 177.300 -0.078 0.000 1.140 108 P CA 1.496 64.543 63.100 -0.089 0.000 0.783 108 P CB -0.198 31.473 31.700 -0.048 0.000 0.759 109 G N -1.262 107.531 108.800 -0.011 0.000 2.795 109 G HA2 -0.108 3.852 3.960 0.000 0.000 0.664 109 G HA3 -0.108 3.852 3.960 0.000 0.000 0.664 109 G C -0.920 173.955 174.900 -0.041 0.000 1.381 109 G CA -0.421 44.692 45.100 0.022 0.000 0.853 109 G HN 0.241 nan 8.290 nan 0.000 0.545 110 T N 1.045 115.605 114.554 0.010 0.000 2.881 110 T HA 0.587 4.937 4.350 0.000 0.000 0.290 110 T C 0.069 174.722 174.700 -0.077 0.000 1.000 110 T CA -0.709 61.348 62.100 -0.071 0.000 0.978 110 T CB 1.669 70.576 68.868 0.065 0.000 0.997 110 T HN 0.628 nan 8.240 nan 0.000 0.443 111 R N 2.951 123.272 120.500 -0.298 0.000 2.204 111 R HA 0.392 4.732 4.340 0.000 0.000 0.341 111 R C -1.075 175.235 176.300 0.018 0.000 1.035 111 R CA -0.702 55.288 56.100 -0.183 0.000 0.887 111 R CB 0.529 30.580 30.300 -0.416 0.000 1.114 111 R HN 0.416 nan 8.270 nan 0.000 0.473 112 L N 3.076 124.430 121.223 0.218 0.000 2.295 112 L HA 0.434 4.774 4.340 0.000 0.000 0.285 112 L C -0.810 176.259 176.870 0.332 0.000 1.035 112 L CA 0.205 55.220 54.840 0.292 0.000 0.806 112 L CB 2.096 44.346 42.059 0.319 0.000 1.214 112 L HN 0.429 nan 8.230 nan 0.000 0.426 113 T N 4.554 119.302 114.554 0.322 0.000 2.930 113 T HA 0.410 4.760 4.350 0.000 0.000 0.313 113 T C -0.708 174.124 174.700 0.220 0.000 1.019 113 T CA -0.390 61.858 62.100 0.247 0.000 1.004 113 T CB 1.085 70.043 68.868 0.150 0.000 0.987 113 T HN 0.316 nan 8.240 nan 0.000 0.456 114 V N 4.148 124.189 119.914 0.212 0.000 2.461 114 V HA 0.486 4.606 4.120 0.000 0.000 0.275 114 V C 0.452 176.656 176.094 0.183 0.000 1.047 114 V CA -0.221 62.193 62.300 0.190 0.000 0.955 114 V CB 1.289 33.235 31.823 0.205 0.000 0.988 114 V HN 0.934 nan 8.190 nan 0.000 0.471 115 T N 3.805 118.460 114.554 0.169 0.000 2.863 115 T HA 0.333 4.684 4.350 0.000 0.000 0.285 115 T C 0.862 175.622 174.700 0.100 0.000 1.009 115 T CA -0.594 61.598 62.100 0.154 0.000 0.989 115 T CB 2.188 71.159 68.868 0.171 0.000 1.004 115 T HN 0.725 nan 8.240 nan 0.000 0.455 116 E N 0.980 121.224 120.200 0.074 0.000 2.107 116 E HA -0.040 4.310 4.350 0.000 0.000 0.191 116 E C -0.419 176.202 176.600 0.035 0.000 0.982 116 E CA 0.902 57.332 56.400 0.049 0.000 0.809 116 E CB 0.209 29.931 29.700 0.036 0.000 0.756 116 E HN 0.575 nan 8.360 nan 0.000 0.459 117 D N -0.220 120.192 120.400 0.020 0.000 2.391 117 D HA 0.129 4.769 4.640 0.000 0.000 0.245 117 D C 0.072 176.386 176.300 0.022 0.000 1.069 117 D CA -0.324 53.683 54.000 0.011 0.000 0.831 117 D CB 2.097 42.891 40.800 -0.009 0.000 1.204 117 D HN -0.120 nan 8.370 nan 0.000 0.503 118 L N 2.506 123.762 121.223 0.055 0.000 2.179 118 L HA 0.049 4.389 4.340 0.000 0.000 0.208 118 L C 1.433 178.399 176.870 0.161 0.000 1.096 118 L CA 1.393 56.300 54.840 0.111 0.000 0.779 118 L CB -0.024 42.117 42.059 0.137 0.000 0.922 118 L HN 0.263 nan 8.230 nan 0.000 0.443 119 K N -0.055 120.405 120.400 0.101 0.000 2.643 119 K HA -0.041 4.279 4.320 0.000 0.000 0.193 119 K C 0.318 176.979 176.600 0.101 0.000 1.027 119 K CA 0.459 56.802 56.287 0.094 0.000 1.033 119 K CB -0.401 32.080 32.500 -0.032 0.000 0.827 119 K HN 0.362 nan 8.250 nan 0.000 0.500 120 N N 0.170 118.916 118.700 0.075 0.000 2.251 120 N HA 0.030 4.770 4.740 0.000 0.000 0.217 120 N C -0.874 174.694 175.510 0.097 0.000 1.124 120 N CA -0.000 53.110 53.050 0.100 0.000 0.843 120 N CB 0.827 39.189 38.487 -0.208 0.000 1.024 120 N HN -0.143 nan 8.380 nan 0.000 0.501 121 V N 1.318 121.249 119.914 0.027 0.000 2.407 121 V HA 0.426 4.546 4.120 0.000 0.000 0.278 121 V C -0.719 175.302 176.094 -0.122 0.000 1.037 121 V CA -0.378 62.005 62.300 0.139 0.000 0.900 121 V CB 0.422 32.312 31.823 0.112 0.000 0.983 121 V HN 0.013 nan 8.190 nan 0.000 0.459 122 F N 6.016 126.062 119.950 0.161 0.000 2.557 122 F HA 0.542 5.069 4.527 0.000 0.000 0.316 122 F C -2.204 173.490 175.800 -0.176 0.000 1.141 122 F CA -2.367 55.658 58.000 0.042 0.000 0.922 122 F CB 2.392 41.420 39.000 0.047 0.000 1.194 122 F HN 0.312 nan 8.300 nan 0.000 0.443 123 P HA 0.209 nan 4.420 nan 0.000 0.274 123 P C -2.804 174.298 177.300 -0.331 0.000 1.260 123 P CA -1.371 61.319 63.100 -0.684 0.000 0.793 123 P CB 0.595 32.167 31.700 -0.213 0.000 1.048 124 P HA 0.295 nan 4.420 nan 0.000 0.282 124 P C -0.687 176.524 177.300 -0.148 0.000 1.259 124 P CA -0.301 62.641 63.100 -0.263 0.000 0.826 124 P CB 1.094 32.410 31.700 -0.640 0.000 1.064 125 E N 0.665 120.819 120.200 -0.077 0.000 2.173 125 E HA 0.286 4.636 4.350 0.000 0.000 0.249 125 E C -0.423 176.143 176.600 -0.057 0.000 0.923 125 E CA -0.728 55.647 56.400 -0.041 0.000 0.754 125 E CB 1.056 30.764 29.700 0.015 0.000 1.177 125 E HN 0.180 nan 8.360 nan 0.000 0.430 126 V N 1.782 121.639 119.914 -0.094 0.000 2.924 126 V HA 0.566 4.686 4.120 0.000 0.000 0.305 126 V C 0.296 176.355 176.094 -0.058 0.000 1.073 126 V CA -0.141 62.098 62.300 -0.101 0.000 1.098 126 V CB 1.314 33.047 31.823 -0.150 0.000 1.000 126 V HN 0.720 nan 8.190 nan 0.000 0.484 127 A N 3.209 126.009 122.820 -0.032 0.000 2.565 127 A HA 0.692 5.012 4.320 0.000 0.000 0.298 127 A C -1.323 176.270 177.584 0.013 0.000 1.062 127 A CA -0.424 51.582 52.037 -0.051 0.000 0.723 127 A CB 1.378 20.364 19.000 -0.022 0.000 1.282 127 A HN 0.582 nan 8.150 nan 0.000 0.400 128 V N 1.381 121.226 119.914 -0.115 0.000 2.769 128 V HA 0.775 4.895 4.120 0.000 0.000 0.312 128 V C -1.102 174.909 176.094 -0.139 0.000 1.058 128 V CA -0.463 61.872 62.300 0.058 0.000 0.952 128 V CB 1.597 33.463 31.823 0.072 0.000 1.019 128 V HN 0.708 nan 8.190 nan 0.000 0.445 129 F N 0.829 120.800 119.950 0.035 0.000 2.507 129 F HA 0.476 5.003 4.527 0.000 0.000 0.328 129 F C 0.443 176.199 175.800 -0.074 0.000 1.136 129 F CA -0.904 57.096 58.000 -0.000 0.000 0.930 129 F CB 1.325 40.322 39.000 -0.005 0.000 1.166 129 F HN 0.465 nan 8.300 nan 0.000 0.436 130 E N 3.801 124.044 120.200 0.071 0.000 2.415 130 E HA 0.153 4.503 4.350 0.000 0.000 0.262 130 E C -2.164 174.358 176.600 -0.130 0.000 1.038 130 E CA -1.523 54.829 56.400 -0.080 0.000 0.921 130 E CB 0.161 29.948 29.700 0.144 0.000 0.950 130 E HN 0.256 nan 8.360 nan 0.000 0.438 131 P HA -0.080 nan 4.420 nan 0.000 0.267 131 P C -0.680 176.562 177.300 -0.096 0.000 1.201 131 P CA 0.054 62.972 63.100 -0.303 0.000 0.775 131 P CB 0.546 31.912 31.700 -0.557 0.000 0.854 132 S N 0.965 116.628 115.700 -0.062 0.000 2.422 132 S HA 0.017 4.487 4.470 0.000 0.000 0.283 132 S C 1.338 175.954 174.600 0.027 0.000 1.163 132 S CA -0.375 57.826 58.200 0.001 0.000 1.054 132 S CB -0.429 62.770 63.200 -0.003 0.000 0.967 132 S HN 0.510 nan 8.310 nan 0.000 0.499 133 E N 4.454 124.695 120.200 0.069 0.000 2.169 133 E HA -0.262 4.088 4.350 0.000 0.000 0.202 133 E C 1.943 178.588 176.600 0.075 0.000 1.016 133 E CA 1.610 58.067 56.400 0.095 0.000 0.817 133 E CB -0.239 29.521 29.700 0.100 0.000 0.736 133 E HN 0.877 nan 8.360 nan 0.000 0.462 134 A N 1.268 124.124 122.820 0.061 0.000 1.851 134 A HA -0.302 4.018 4.320 0.000 0.000 0.216 134 A C 2.101 179.734 177.584 0.081 0.000 1.195 134 A CA 1.885 53.962 52.037 0.066 0.000 0.622 134 A CB -0.868 18.163 19.000 0.053 0.000 0.831 134 A HN 0.507 nan 8.150 nan 0.000 0.444 135 E N -0.077 120.152 120.200 0.048 0.000 2.108 135 E HA -0.260 4.090 4.350 0.000 0.000 0.203 135 E C 1.905 178.516 176.600 0.018 0.000 1.022 135 E CA 1.939 58.350 56.400 0.018 0.000 0.823 135 E CB -0.347 29.332 29.700 -0.035 0.000 0.744 135 E HN 0.692 nan 8.360 nan 0.000 0.456 136 I N 1.083 121.673 120.570 0.033 0.000 2.090 136 I HA -0.315 3.855 4.170 0.000 0.000 0.236 136 I C 2.906 179.068 176.117 0.074 0.000 1.064 136 I CA 1.435 62.769 61.300 0.057 0.000 1.324 136 I CB -0.806 37.258 38.000 0.106 0.000 1.044 136 I HN 0.219 nan 8.210 nan 0.000 0.399 137 S N 0.537 116.292 115.700 0.091 0.000 2.368 137 S HA -0.373 4.097 4.470 0.000 0.000 0.226 137 S C 2.107 176.787 174.600 0.133 0.000 1.044 137 S CA 2.151 60.409 58.200 0.098 0.000 1.062 137 S CB -0.903 62.349 63.200 0.086 0.000 0.931 137 S HN 0.573 nan 8.310 nan 0.000 0.440 138 H N 1.383 120.463 119.070 0.016 0.000 2.372 138 H HA 0.159 4.715 4.556 0.000 0.000 0.301 138 H C 1.966 177.297 175.328 0.006 0.000 1.065 138 H CA 2.082 58.135 56.048 0.009 0.000 1.364 138 H CB -0.742 29.022 29.762 0.003 0.000 1.406 138 H HN 0.483 nan 8.280 nan 0.000 0.521 139 T N 0.005 114.489 114.554 -0.116 0.000 3.039 139 T HA 0.043 4.393 4.350 0.000 0.000 0.250 139 T C 0.268 174.925 174.700 -0.072 0.000 1.052 139 T CA 0.536 62.520 62.100 -0.192 0.000 1.125 139 T CB 0.279 69.035 68.868 -0.185 0.000 0.908 139 T HN 0.432 nan 8.240 nan 0.000 0.473 140 Q N 0.210 120.003 119.800 -0.012 0.000 2.504 140 Q HA -0.128 4.212 4.340 0.000 0.000 0.274 140 Q C -0.837 175.173 176.000 0.017 0.000 1.103 140 Q CA 0.594 56.412 55.803 0.024 0.000 0.962 140 Q CB -1.381 27.371 28.738 0.024 0.000 1.322 140 Q HN 0.434 nan 8.270 nan 0.000 0.500 141 K N -0.414 119.981 120.400 -0.010 0.000 2.565 141 K HA 0.740 5.060 4.320 0.000 0.000 0.251 141 K C -1.096 175.459 176.600 -0.076 0.000 0.956 141 K CA -0.122 56.145 56.287 -0.032 0.000 0.809 141 K CB 1.904 34.364 32.500 -0.067 0.000 1.267 141 K HN 0.156 nan 8.250 nan 0.000 0.438 142 A N 1.786 124.543 122.820 -0.105 0.000 2.301 142 A HA 0.627 4.947 4.320 0.000 0.000 0.312 142 A C -0.545 176.838 177.584 -0.335 0.000 1.182 142 A CA -0.332 51.543 52.037 -0.269 0.000 0.826 142 A CB 0.748 19.476 19.000 -0.453 0.000 1.134 142 A HN 0.534 nan 8.150 nan 0.000 0.501 143 T N 3.594 117.935 114.554 -0.355 0.000 2.815 143 T HA 0.493 4.843 4.350 0.000 0.000 0.289 143 T C -0.232 174.245 174.700 -0.372 0.000 1.000 143 T CA -0.143 61.753 62.100 -0.339 0.000 0.958 143 T CB 0.372 69.098 68.868 -0.236 0.000 0.944 143 T HN 0.481 nan 8.240 nan 0.000 0.442 144 L N 2.810 123.764 121.223 -0.450 0.000 2.399 144 L HA 0.792 5.132 4.340 0.000 0.000 0.265 144 L C -0.321 176.460 176.870 -0.149 0.000 1.089 144 L CA -1.038 53.599 54.840 -0.337 0.000 0.802 144 L CB 1.236 43.041 42.059 -0.423 0.000 1.180 144 L HN 0.286 nan 8.230 nan 0.000 0.454 145 V N 0.549 120.538 119.914 0.126 0.000 2.789 145 V HA 0.358 4.478 4.120 0.000 0.000 0.311 145 V C -0.886 175.486 176.094 0.464 0.000 1.073 145 V CA -0.645 61.797 62.300 0.237 0.000 0.921 145 V CB 2.218 34.058 31.823 0.028 0.000 1.009 145 V HN 0.879 nan 8.190 nan 0.000 0.426 146 c N 5.955 124.819 118.600 0.439 0.000 2.408 146 c HA 0.777 5.347 4.570 0.000 0.000 0.321 146 c C -0.733 173.434 174.090 0.128 0.000 1.245 146 c CA -0.464 55.989 56.329 0.208 0.000 1.523 146 c CB 0.190 42.594 42.510 -0.175 0.000 2.178 146 c HN 0.852 nan 8.230 nan 0.000 0.488 147 L N 5.682 126.983 121.223 0.129 0.000 2.372 147 L HA 0.580 4.920 4.340 0.000 0.000 0.274 147 L C 0.304 177.190 176.870 0.027 0.000 0.988 147 L CA -0.264 54.630 54.840 0.090 0.000 0.833 147 L CB 1.401 43.544 42.059 0.141 0.000 1.236 147 L HN 0.810 nan 8.230 nan 0.000 0.410 148 A N 2.722 125.522 122.820 -0.034 0.000 2.289 148 A HA 0.767 5.087 4.320 0.000 0.000 0.298 148 A C -0.055 177.575 177.584 0.076 0.000 1.208 148 A CA -0.137 51.799 52.037 -0.168 0.000 0.845 148 A CB 0.445 19.128 19.000 -0.529 0.000 1.125 148 A HN 0.638 nan 8.150 nan 0.000 0.517 149 T N 0.616 115.240 114.554 0.116 0.000 2.907 149 T HA 0.620 4.970 4.350 0.000 0.000 0.292 149 T C 0.654 175.534 174.700 0.300 0.000 1.043 149 T CA 0.292 62.537 62.100 0.242 0.000 1.003 149 T CB 1.626 70.570 68.868 0.126 0.000 1.084 149 T HN 1.994 nan 8.240 nan 0.000 0.483 150 G N 2.143 111.072 108.800 0.215 0.000 2.334 150 G HA2 -0.131 3.829 3.960 0.000 0.000 0.279 150 G HA3 -0.131 3.829 3.960 0.000 0.000 0.279 150 G C -0.294 174.725 174.900 0.199 0.000 0.918 150 G CA 0.490 45.643 45.100 0.088 0.000 1.314 150 G HN 0.930 nan 8.290 nan 0.000 0.463 151 F N -0.401 119.551 119.950 0.004 0.000 2.561 151 F HA 0.792 5.319 4.527 0.000 0.000 0.313 151 F C -0.955 174.948 175.800 0.172 0.000 1.126 151 F CA -3.366 54.631 58.000 -0.005 0.000 0.918 151 F CB 1.216 40.104 39.000 -0.187 0.000 1.199 151 F HN 0.176 nan 8.300 nan 0.000 0.444 152 Y N 5.286 125.645 120.300 0.099 0.000 2.457 152 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 152 Y C -2.943 173.142 175.900 0.308 0.000 0.994 152 Y CA -2.641 55.542 58.100 0.140 0.000 1.031 152 Y CB 2.835 41.368 38.460 0.122 0.000 1.246 152 Y HN 0.551 nan 8.280 nan 0.000 0.449 153 P HA 0.099 nan 4.420 nan 0.000 0.284 153 P C -0.700 176.571 177.300 -0.047 0.000 1.292 153 P CA -0.273 62.704 63.100 -0.204 0.000 0.800 153 P CB 1.113 32.608 31.700 -0.342 0.000 1.188 154 D N -0.356 119.904 120.400 -0.234 0.000 2.848 154 D HA -0.024 4.616 4.640 0.000 0.000 0.232 154 D C -0.537 175.931 176.300 0.281 0.000 1.107 154 D CA 0.282 54.153 54.000 -0.216 0.000 1.020 154 D CB -1.619 38.813 40.800 -0.613 0.000 1.148 154 D HN 0.304 nan 8.370 nan 0.000 0.453 155 H N 0.247 119.464 119.070 0.245 0.000 2.423 155 H HA 0.370 4.926 4.556 0.000 0.000 0.237 155 H C -0.322 175.075 175.328 0.115 0.000 1.391 155 H CA -0.983 55.134 56.048 0.115 0.000 1.453 155 H CB 0.732 30.572 29.762 0.130 0.000 1.484 155 H HN 0.083 nan 8.280 nan 0.000 0.505 156 V N -0.559 119.474 119.914 0.199 0.000 3.130 156 V HA 0.592 4.712 4.120 0.000 0.000 0.310 156 V C -0.853 175.294 176.094 0.088 0.000 1.158 156 V CA -0.966 61.426 62.300 0.154 0.000 1.029 156 V CB 3.065 34.943 31.823 0.091 0.000 1.057 156 V HN 0.516 nan 8.190 nan 0.000 0.436 157 E N 2.427 122.673 120.200 0.076 0.000 2.432 157 E HA 0.426 4.776 4.350 0.000 0.000 0.272 157 E C -1.159 175.463 176.600 0.037 0.000 0.937 157 E CA -0.385 56.071 56.400 0.093 0.000 0.812 157 E CB 2.406 32.211 29.700 0.174 0.000 1.377 157 E HN 0.831 nan 8.360 nan 0.000 0.399 158 L N 2.454 123.679 121.223 0.004 0.000 2.399 158 L HA 0.602 4.942 4.340 0.000 0.000 0.266 158 L C -0.559 176.300 176.870 -0.019 0.000 1.114 158 L CA 0.017 54.822 54.840 -0.058 0.000 0.804 158 L CB 0.914 42.911 42.059 -0.102 0.000 1.146 158 L HN 0.617 nan 8.230 nan 0.000 0.451 159 S N 1.467 117.135 115.700 -0.054 0.000 2.537 159 S HA 0.502 4.972 4.470 0.000 0.000 0.271 159 S C -1.731 172.850 174.600 -0.031 0.000 1.148 159 S CA -0.896 57.300 58.200 -0.007 0.000 0.868 159 S CB 0.635 63.895 63.200 0.100 0.000 1.115 159 S HN 0.605 nan 8.310 nan 0.000 0.461 160 W N 0.785 122.004 121.300 -0.136 0.000 2.551 160 W HA 0.730 5.390 4.660 0.000 0.000 0.330 160 W C -1.296 175.099 176.519 -0.206 0.000 1.063 160 W CA -0.096 57.231 57.345 -0.030 0.000 1.222 160 W CB 1.177 30.601 29.460 -0.060 0.000 1.349 160 W HN 0.692 nan 8.180 nan 0.000 0.536 161 W N 2.609 124.029 121.300 0.200 0.000 2.683 161 W HA 0.597 5.257 4.660 0.000 0.000 0.329 161 W C -1.225 175.366 176.519 0.119 0.000 1.037 161 W CA -1.081 56.336 57.345 0.120 0.000 1.232 161 W CB 1.111 30.607 29.460 0.060 0.000 1.390 161 W HN -0.141 nan 8.180 nan 0.000 0.465 162 V N 4.398 124.459 119.914 0.244 0.000 2.357 162 V HA 0.239 4.359 4.120 0.000 0.000 0.284 162 V C 0.235 176.400 176.094 0.120 0.000 1.018 162 V CA -1.199 61.186 62.300 0.142 0.000 0.841 162 V CB 1.095 33.008 31.823 0.149 0.000 0.991 162 V HN 0.725 nan 8.190 nan 0.000 0.437 163 N N 4.055 122.787 118.700 0.053 0.000 2.710 163 N HA -0.234 4.506 4.740 0.000 0.000 0.249 163 N C 1.164 176.764 175.510 0.149 0.000 1.059 163 N CA 1.407 54.512 53.050 0.090 0.000 0.720 163 N CB -0.898 37.634 38.487 0.075 0.000 0.983 163 N HN 1.556 nan 8.380 nan 0.000 0.544 164 G N -1.226 107.708 108.800 0.223 0.000 2.157 164 G HA2 -0.305 3.655 3.960 0.000 0.000 0.239 164 G HA3 -0.305 3.655 3.960 0.000 0.000 0.239 164 G C -0.131 174.980 174.900 0.353 0.000 0.982 164 G CA 0.561 45.821 45.100 0.266 0.000 0.650 164 G HN 0.460 nan 8.290 nan 0.000 0.527 165 K N 0.615 121.188 120.400 0.288 0.000 2.502 165 K HA 0.322 4.642 4.320 0.000 0.000 0.254 165 K C -0.246 176.303 176.600 -0.084 0.000 0.947 165 K CA -0.716 55.658 56.287 0.146 0.000 0.834 165 K CB 1.993 34.543 32.500 0.083 0.000 1.112 165 K HN 0.313 nan 8.250 nan 0.000 0.427 166 E N 3.548 123.414 120.200 -0.557 0.000 2.406 166 E HA 0.041 4.391 4.350 0.000 0.000 0.258 166 E C -0.164 176.195 176.600 -0.402 0.000 1.043 166 E CA -0.375 55.414 56.400 -1.018 0.000 0.929 166 E CB 0.518 29.340 29.700 -1.463 0.000 0.969 166 E HN 0.358 nan 8.360 nan 0.000 0.462 167 V N 2.540 122.269 119.914 -0.308 0.000 3.211 167 V HA 0.426 4.546 4.120 0.000 0.000 0.319 167 V C -0.241 175.680 176.094 -0.288 0.000 1.096 167 V CA -0.228 61.997 62.300 -0.125 0.000 1.029 167 V CB 1.621 33.397 31.823 -0.078 0.000 1.137 167 V HN 0.853 nan 8.190 nan 0.000 0.453 168 H N -0.750 118.261 119.070 -0.099 0.000 2.998 168 H HA 0.350 4.906 4.556 0.000 0.000 0.223 168 H C 1.318 176.591 175.328 -0.092 0.000 0.906 168 H CA 0.714 56.714 56.048 -0.080 0.000 1.014 168 H CB 0.002 29.724 29.762 -0.068 0.000 1.389 168 H HN 0.755 nan 8.280 nan 0.000 0.467 169 S N 0.386 116.104 115.700 0.030 0.000 2.558 169 S HA 0.305 4.775 4.470 0.000 0.000 0.288 169 S C 1.388 175.927 174.600 -0.102 0.000 1.318 169 S CA 0.904 59.081 58.200 -0.038 0.000 1.056 169 S CB -0.144 63.025 63.200 -0.051 0.000 0.853 169 S HN 0.904 nan 8.310 nan 0.000 0.505 170 G N 2.377 111.109 108.800 -0.113 0.000 2.249 170 G HA2 -0.186 3.774 3.960 0.000 0.000 0.273 170 G HA3 -0.186 3.774 3.960 0.000 0.000 0.273 170 G C -0.118 174.648 174.900 -0.224 0.000 1.036 170 G CA 0.359 45.361 45.100 -0.162 0.000 0.824 170 G HN 1.051 nan 8.290 nan 0.000 0.504 171 V N -0.228 119.577 119.914 -0.183 0.000 2.735 171 V HA 0.896 5.016 4.120 0.000 0.000 0.310 171 V C 0.094 176.122 176.094 -0.110 0.000 1.061 171 V CA -0.205 61.962 62.300 -0.220 0.000 0.913 171 V CB 2.306 34.006 31.823 -0.205 0.000 1.005 171 V HN 1.282 nan 8.190 nan 0.000 0.428 172 S N 1.251 116.901 115.700 -0.084 0.000 2.689 172 S HA 0.629 5.099 4.470 0.000 0.000 0.274 172 S C -0.754 173.865 174.600 0.030 0.000 1.176 172 S CA -0.605 57.581 58.200 -0.023 0.000 1.014 172 S CB 1.680 64.854 63.200 -0.044 0.000 1.071 172 S HN 0.622 nan 8.310 nan 0.000 0.478 173 T N 2.381 116.970 114.554 0.058 0.000 2.945 173 T HA 0.456 4.806 4.350 0.000 0.000 0.286 173 T C -0.779 173.954 174.700 0.054 0.000 1.025 173 T CA -0.739 61.412 62.100 0.084 0.000 1.039 173 T CB 0.788 69.717 68.868 0.102 0.000 1.068 173 T HN 0.662 nan 8.240 nan 0.000 0.497 174 D N 3.137 123.572 120.400 0.057 0.000 2.401 174 D HA 0.109 4.749 4.640 0.000 0.000 0.254 174 D C -1.444 174.881 176.300 0.041 0.000 1.192 174 D CA -1.206 52.820 54.000 0.043 0.000 0.885 174 D CB 1.330 42.160 40.800 0.050 0.000 1.147 174 D HN 0.230 nan 8.370 nan 0.000 0.478 175 P HA -0.125 nan 4.420 nan 0.000 0.218 175 P C 0.245 177.557 177.300 0.020 0.000 1.148 175 P CA 1.184 64.297 63.100 0.021 0.000 0.822 175 P CB 0.418 32.124 31.700 0.010 0.000 0.784 176 Q N -0.581 119.230 119.800 0.018 0.000 2.321 176 Q HA 0.336 4.676 4.340 0.000 0.000 0.270 176 Q C -2.441 173.571 176.000 0.018 0.000 1.032 176 Q CA -2.777 53.030 55.803 0.006 0.000 0.784 176 Q CB 1.426 30.163 28.738 -0.001 0.000 1.264 176 Q HN -0.061 nan 8.270 nan 0.000 0.448 177 P HA 0.092 nan 4.420 nan 0.000 0.285 177 P C -0.991 176.349 177.300 0.067 0.000 1.282 177 P CA -0.361 62.767 63.100 0.048 0.000 0.778 177 P CB 0.801 32.476 31.700 -0.041 0.000 1.222 178 L N -1.611 119.694 121.223 0.137 0.000 2.388 178 L HA 0.478 4.818 4.340 0.000 0.000 0.264 178 L C -0.543 176.435 176.870 0.181 0.000 0.998 178 L CA -0.952 53.970 54.840 0.137 0.000 0.817 178 L CB 2.160 44.273 42.059 0.090 0.000 1.338 178 L HN 0.195 nan 8.230 nan 0.000 0.414 179 K N 2.760 123.224 120.400 0.107 0.000 2.211 179 K HA 0.245 4.565 4.320 0.000 0.000 0.275 179 K C 0.111 176.680 176.600 -0.050 0.000 1.024 179 K CA -0.394 55.877 56.287 -0.027 0.000 0.887 179 K CB 1.700 34.165 32.500 -0.058 0.000 1.084 179 K HN 0.638 nan 8.250 nan 0.000 0.463 180 E N 1.747 121.891 120.200 -0.093 0.000 2.152 180 E HA -0.145 4.205 4.350 0.000 0.000 0.192 180 E C -0.085 176.473 176.600 -0.070 0.000 0.983 180 E CA 1.003 57.363 56.400 -0.066 0.000 0.818 180 E CB 0.303 29.957 29.700 -0.075 0.000 0.758 180 E HN 0.454 nan 8.360 nan 0.000 0.467 181 Q N -0.360 119.382 119.800 -0.097 0.000 3.075 181 Q HA 0.148 4.488 4.340 0.000 0.000 0.318 181 Q C -2.262 173.693 176.000 -0.075 0.000 0.907 181 Q CA -1.398 54.357 55.803 -0.079 0.000 0.882 181 Q CB 1.433 30.119 28.738 -0.087 0.000 1.386 181 Q HN 0.013 nan 8.270 nan 0.000 0.408 182 P HA -0.284 nan 4.420 nan 0.000 0.218 182 P C 1.185 178.465 177.300 -0.033 0.000 1.147 182 P CA 1.635 64.710 63.100 -0.041 0.000 0.827 182 P CB 0.244 31.932 31.700 -0.020 0.000 0.778 183 A N -1.484 121.316 122.820 -0.033 0.000 2.084 183 A HA -0.135 4.185 4.320 0.000 0.000 0.221 183 A C 1.043 178.611 177.584 -0.027 0.000 1.161 183 A CA 1.185 53.206 52.037 -0.026 0.000 0.653 183 A CB -1.084 17.900 19.000 -0.027 0.000 0.802 183 A HN 0.187 nan 8.150 nan 0.000 0.457 184 L N -0.070 121.129 121.223 -0.039 0.000 2.322 184 L HA 0.231 4.571 4.340 0.000 0.000 0.281 184 L C 0.927 177.782 176.870 -0.025 0.000 1.014 184 L CA -0.397 54.423 54.840 -0.034 0.000 0.815 184 L CB 1.555 43.584 42.059 -0.050 0.000 1.247 184 L HN 0.529 nan 8.230 nan 0.000 0.421 185 N N 0.111 118.812 118.700 0.003 0.000 2.515 185 N HA -0.125 4.615 4.740 0.000 0.000 0.185 185 N C 0.025 175.578 175.510 0.071 0.000 1.109 185 N CA 0.378 53.445 53.050 0.027 0.000 0.903 185 N CB 0.128 38.637 38.487 0.037 0.000 0.969 185 N HN 0.670 nan 8.380 nan 0.000 0.450 186 D N -0.224 120.222 120.400 0.076 0.000 2.501 186 D HA 0.032 4.672 4.640 0.000 0.000 0.224 186 D C -0.135 176.265 176.300 0.168 0.000 1.202 186 D CA -0.448 53.682 54.000 0.216 0.000 0.829 186 D CB -0.046 40.775 40.800 0.036 0.000 1.023 186 D HN 0.032 nan 8.370 nan 0.000 0.499 187 S N 0.590 116.270 115.700 -0.035 0.000 2.552 187 S HA 0.089 4.559 4.470 0.000 0.000 0.289 187 S C 0.478 174.890 174.600 -0.313 0.000 1.304 187 S CA -0.483 57.616 58.200 -0.169 0.000 1.063 187 S CB 0.448 63.524 63.200 -0.207 0.000 0.848 187 S HN 0.139 nan 8.310 nan 0.000 0.499 188 R N 2.415 122.765 120.500 -0.251 0.000 2.543 188 R HA 0.221 4.561 4.340 0.000 0.000 0.277 188 R C -0.575 175.415 176.300 -0.517 0.000 1.074 188 R CA -0.004 55.918 56.100 -0.296 0.000 1.076 188 R CB 0.298 30.456 30.300 -0.238 0.000 0.993 188 R HN 0.584 nan 8.270 nan 0.000 0.459 189 Y N 0.255 120.239 120.300 -0.526 0.000 2.344 189 Y HA 0.539 5.089 4.550 0.000 0.000 0.330 189 Y C 0.519 176.079 175.900 -0.566 0.000 1.330 189 Y CA -0.465 57.222 58.100 -0.689 0.000 1.479 189 Y CB 1.086 38.935 38.460 -1.019 0.000 1.428 189 Y HN 0.616 nan 8.280 nan 0.000 0.544 190 A N 0.997 123.868 122.820 0.085 0.000 2.547 190 A HA 0.711 5.031 4.320 0.000 0.000 0.297 190 A C -2.343 175.500 177.584 0.431 0.000 1.056 190 A CA -0.559 51.746 52.037 0.447 0.000 0.688 190 A CB 1.537 20.659 19.000 0.202 0.000 1.282 190 A HN 0.598 nan 8.150 nan 0.000 0.400 191 L N 1.548 123.003 121.223 0.387 0.000 2.482 191 L HA 0.823 5.163 4.340 0.000 0.000 0.263 191 L C -0.004 176.929 176.870 0.105 0.000 0.957 191 L CA 0.259 55.228 54.840 0.215 0.000 0.836 191 L CB 2.106 44.297 42.059 0.220 0.000 1.324 191 L HN 1.245 nan 8.230 nan 0.000 0.406 192 S N 2.642 118.393 115.700 0.085 0.000 2.767 192 S HA 0.967 5.437 4.470 0.000 0.000 0.300 192 S C -0.433 174.230 174.600 0.105 0.000 1.123 192 S CA -0.126 58.119 58.200 0.073 0.000 0.992 192 S CB 1.666 64.892 63.200 0.044 0.000 1.138 192 S HN 1.164 nan 8.310 nan 0.000 0.550 193 S N -0.621 115.177 115.700 0.162 0.000 2.578 193 S HA 0.563 5.033 4.470 0.000 0.000 0.285 193 S C -1.850 172.935 174.600 0.308 0.000 1.126 193 S CA -0.775 57.586 58.200 0.269 0.000 0.878 193 S CB 1.026 64.476 63.200 0.417 0.000 1.091 193 S HN 0.850 nan 8.310 nan 0.000 0.450 194 R N 1.409 121.972 120.500 0.104 0.000 2.740 194 R HA 0.828 5.168 4.340 0.000 0.000 0.282 194 R C -1.512 174.512 176.300 -0.461 0.000 0.969 194 R CA -0.728 55.294 56.100 -0.130 0.000 0.918 194 R CB 1.757 31.983 30.300 -0.123 0.000 1.175 194 R HN 0.454 nan 8.270 nan 0.000 0.464 195 L N 1.051 121.852 121.223 -0.702 0.000 2.436 195 L HA 0.592 4.932 4.340 0.000 0.000 0.268 195 L C -1.267 175.281 176.870 -0.537 0.000 0.974 195 L CA -0.415 53.922 54.840 -0.838 0.000 0.826 195 L CB 1.838 43.014 42.059 -1.472 0.000 1.291 195 L HN 0.608 nan 8.230 nan 0.000 0.406 196 R N 3.596 123.861 120.500 -0.391 0.000 2.686 196 R HA 0.934 5.274 4.340 0.000 0.000 0.286 196 R C -1.504 174.652 176.300 -0.239 0.000 0.969 196 R CA -0.532 55.393 56.100 -0.293 0.000 0.898 196 R CB 1.919 32.087 30.300 -0.220 0.000 1.183 196 R HN 0.644 nan 8.270 nan 0.000 0.456 197 V N -0.531 119.270 119.914 -0.188 0.000 3.226 197 V HA 0.572 4.692 4.120 0.000 0.000 0.304 197 V C -0.537 175.548 176.094 -0.016 0.000 1.336 197 V CA -1.087 61.142 62.300 -0.118 0.000 1.066 197 V CB 1.688 33.461 31.823 -0.083 0.000 1.087 197 V HN 0.882 nan 8.190 nan 0.000 0.451 198 S N 1.012 116.738 115.700 0.042 0.000 2.533 198 S HA 0.559 5.029 4.470 0.000 0.000 0.282 198 S C 1.363 176.100 174.600 0.228 0.000 1.304 198 S CA 0.125 58.392 58.200 0.112 0.000 1.063 198 S CB 1.039 64.313 63.200 0.123 0.000 0.881 198 S HN 2.060 nan 8.310 nan 0.000 0.493 199 A N 3.879 126.808 122.820 0.181 0.000 1.869 199 A HA -0.191 4.129 4.320 0.000 0.000 0.218 199 A C 2.587 180.344 177.584 0.288 0.000 1.203 199 A CA 2.785 54.970 52.037 0.247 0.000 0.638 199 A CB -2.338 16.764 19.000 0.168 0.000 0.831 199 A HN 1.363 nan 8.150 nan 0.000 0.450 200 T N -2.823 111.856 114.554 0.208 0.000 2.649 200 T HA -0.318 4.032 4.350 0.000 0.000 0.268 200 T C 1.708 176.536 174.700 0.213 0.000 1.036 200 T CA 1.999 64.202 62.100 0.171 0.000 1.157 200 T CB -0.789 68.164 68.868 0.143 0.000 0.861 200 T HN 0.438 nan 8.240 nan 0.000 0.445 201 F N 0.610 120.657 119.950 0.162 0.000 2.171 201 F HA 0.037 4.564 4.527 0.000 0.000 0.300 201 F C 2.394 178.393 175.800 0.331 0.000 1.090 201 F CA 1.295 59.419 58.000 0.208 0.000 1.293 201 F CB -0.348 38.779 39.000 0.212 0.000 1.013 201 F HN 0.378 nan 8.300 nan 0.000 0.486 202 W N 1.195 122.707 121.300 0.353 0.000 2.436 202 W HA -0.171 4.489 4.660 0.000 0.000 0.284 202 W C 1.616 178.239 176.519 0.173 0.000 1.225 202 W CA 1.177 58.686 57.345 0.273 0.000 1.271 202 W CB -0.299 29.234 29.460 0.123 0.000 1.114 202 W HN 0.135 nan 8.180 nan 0.000 0.559 203 Q N 0.002 119.734 119.800 -0.114 0.000 2.369 203 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 203 Q C 0.469 176.326 176.000 -0.239 0.000 0.963 203 Q CA 0.581 56.217 55.803 -0.278 0.000 0.894 203 Q CB -0.237 28.459 28.738 -0.069 0.000 0.965 203 Q HN 0.025 nan 8.270 nan 0.000 0.475 204 D N 1.499 121.786 120.400 -0.189 0.000 2.336 204 D HA 0.019 4.659 4.640 0.000 0.000 0.249 204 D C -1.667 174.535 176.300 -0.164 0.000 1.213 204 D CA -1.965 51.929 54.000 -0.177 0.000 0.870 204 D CB 1.291 41.961 40.800 -0.217 0.000 1.076 204 D HN 0.018 nan 8.370 nan 0.000 0.483 205 P HA -0.054 nan 4.420 nan 0.000 0.239 205 P C 0.822 178.151 177.300 0.048 0.000 1.184 205 P CA 0.448 63.520 63.100 -0.047 0.000 0.760 205 P CB 0.397 32.039 31.700 -0.097 0.000 0.884 206 R N -0.574 119.936 120.500 0.016 0.000 2.254 206 R HA 0.119 4.459 4.340 0.000 0.000 0.195 206 R C 0.750 177.165 176.300 0.192 0.000 0.957 206 R CA 0.021 56.171 56.100 0.083 0.000 1.024 206 R CB -0.256 30.041 30.300 -0.005 0.000 0.952 206 R HN 0.323 nan 8.270 nan 0.000 0.484 207 N N 1.468 120.168 118.700 -0.000 0.000 2.431 207 N HA -0.030 4.710 4.740 0.000 0.000 0.265 207 N C -0.729 174.582 175.510 -0.331 0.000 1.184 207 N CA -0.039 52.858 53.050 -0.255 0.000 0.943 207 N CB 0.466 38.612 38.487 -0.569 0.000 1.080 207 N HN 0.103 nan 8.380 nan 0.000 0.477 208 H N 2.472 121.150 119.070 -0.653 0.000 2.463 208 H HA 0.428 4.984 4.556 0.000 0.000 0.332 208 H C -1.348 173.416 175.328 -0.939 0.000 1.127 208 H CA -0.383 55.035 56.048 -1.049 0.000 1.238 208 H CB 0.491 29.632 29.762 -1.036 0.000 1.478 208 H HN 0.310 nan 8.280 nan 0.000 0.499 209 F N 3.214 122.639 119.950 -0.874 0.000 2.547 209 F HA 0.469 4.996 4.527 0.000 0.000 0.316 209 F C -0.120 175.382 175.800 -0.496 0.000 1.121 209 F CA -0.793 56.991 58.000 -0.360 0.000 0.911 209 F CB 1.718 40.716 39.000 -0.003 0.000 1.179 209 F HN 0.387 nan 8.300 nan 0.000 0.443 210 R N 2.107 122.623 120.500 0.028 0.000 2.515 210 R HA 0.545 4.885 4.340 0.000 0.000 0.291 210 R C -1.768 174.584 176.300 0.086 0.000 1.046 210 R CA -0.472 55.629 56.100 0.001 0.000 0.914 210 R CB 1.562 31.856 30.300 -0.010 0.000 1.191 210 R HN 0.893 nan 8.270 nan 0.000 0.435 211 c N 5.121 123.602 118.600 -0.198 0.000 2.225 211 c HA 0.353 4.923 4.570 0.000 0.000 0.328 211 c C 0.095 173.971 174.090 -0.355 0.000 1.187 211 c CA -0.273 55.673 56.329 -0.638 0.000 1.665 211 c CB 0.368 42.131 42.510 -1.245 0.000 2.253 211 c HN 0.885 nan 8.230 nan 0.000 0.497 212 Q N 4.038 123.740 119.800 -0.162 0.000 2.235 212 Q HA 0.675 5.015 4.340 0.000 0.000 0.250 212 Q C -1.307 174.618 176.000 -0.126 0.000 0.909 212 Q CA -0.386 55.359 55.803 -0.097 0.000 0.910 212 Q CB 1.417 30.187 28.738 0.054 0.000 1.223 212 Q HN 0.711 nan 8.270 nan 0.000 0.432 213 V N 3.911 123.744 119.914 -0.135 0.000 2.488 213 V HA 0.157 4.277 4.120 0.000 0.000 0.293 213 V C -0.933 175.100 176.094 -0.101 0.000 1.027 213 V CA -0.782 61.437 62.300 -0.135 0.000 0.862 213 V CB 1.545 33.244 31.823 -0.207 0.000 1.008 213 V HN 0.776 nan 8.190 nan 0.000 0.428 214 Q N 4.278 124.034 119.800 -0.073 0.000 2.294 214 Q HA 0.460 4.800 4.340 0.000 0.000 0.257 214 Q C -1.334 174.578 176.000 -0.146 0.000 0.955 214 Q CA 0.017 55.733 55.803 -0.145 0.000 0.936 214 Q CB 1.047 29.705 28.738 -0.134 0.000 1.188 214 Q HN 0.566 nan 8.270 nan 0.000 0.420 215 F N 4.965 124.698 119.950 -0.363 0.000 2.444 215 F HA 0.432 4.959 4.527 0.000 0.000 0.342 215 F C -1.715 173.863 175.800 -0.371 0.000 1.121 215 F CA -1.235 56.611 58.000 -0.257 0.000 0.997 215 F CB 0.878 39.800 39.000 -0.131 0.000 1.130 215 F HN 0.548 nan 8.300 nan 0.000 0.454 216 Y N 5.940 125.805 120.300 -0.726 0.000 2.700 216 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 216 Y C 0.796 176.179 175.900 -0.861 0.000 1.036 216 Y CA -0.162 57.558 58.100 -0.633 0.000 1.287 216 Y CB 0.775 39.050 38.460 -0.309 0.000 1.132 216 Y HN 0.775 nan 8.280 nan 0.000 0.510 217 G N 1.660 109.915 108.800 -0.908 0.000 3.227 217 G HA2 0.405 4.365 3.960 0.000 0.000 0.171 217 G HA3 0.405 4.365 3.960 0.000 0.000 0.171 217 G C -0.431 174.372 174.900 -0.161 0.000 1.463 217 G CA -0.534 44.246 45.100 -0.535 0.000 1.016 217 G HN 0.230 nan 8.290 nan 0.000 0.594 218 L N 0.291 121.442 121.223 -0.120 0.000 2.479 218 L HA 0.459 4.799 4.340 0.000 0.000 0.249 218 L C 1.073 177.911 176.870 -0.054 0.000 1.178 218 L CA -0.386 54.420 54.840 -0.056 0.000 0.811 218 L CB 1.278 43.299 42.059 -0.064 0.000 1.187 218 L HN 0.545 nan 8.230 nan 0.000 0.480 219 S N -1.657 114.033 115.700 -0.017 0.000 2.608 219 S HA 0.280 4.750 4.470 0.000 0.000 0.291 219 S C 0.696 175.289 174.600 -0.013 0.000 1.146 219 S CA -0.637 57.556 58.200 -0.010 0.000 1.043 219 S CB 1.069 64.275 63.200 0.011 0.000 1.037 219 S HN 0.658 nan 8.310 nan 0.000 0.520 220 E N 1.249 121.440 120.200 -0.014 0.000 2.333 220 E HA -0.271 4.079 4.350 0.000 0.000 0.200 220 E C 1.298 177.906 176.600 0.013 0.000 1.010 220 E CA 1.744 58.139 56.400 -0.008 0.000 0.841 220 E CB -0.295 29.400 29.700 -0.008 0.000 0.757 220 E HN 0.872 nan 8.360 nan 0.000 0.508 221 N N 0.004 118.714 118.700 0.017 0.000 2.368 221 N HA -0.084 4.656 4.740 0.000 0.000 0.176 221 N C 0.186 175.721 175.510 0.042 0.000 1.021 221 N CA 0.364 53.430 53.050 0.027 0.000 0.888 221 N CB -0.076 38.424 38.487 0.021 0.000 0.995 221 N HN -0.054 nan 8.380 nan 0.000 0.437 222 D N 1.511 121.939 120.400 0.046 0.000 2.474 222 D HA -0.085 4.555 4.640 0.000 0.000 0.232 222 D C 0.126 176.490 176.300 0.107 0.000 1.177 222 D CA 0.511 54.554 54.000 0.071 0.000 0.876 222 D CB 0.482 41.326 40.800 0.073 0.000 1.208 222 D HN 0.596 nan 8.370 nan 0.000 0.464 223 E N 1.327 121.596 120.200 0.116 0.000 2.223 223 E HA 0.211 4.561 4.350 0.000 0.000 0.282 223 E C -0.623 176.114 176.600 0.229 0.000 1.046 223 E CA -0.714 55.765 56.400 0.130 0.000 0.857 223 E CB 1.129 30.872 29.700 0.071 0.000 1.055 223 E HN 0.430 nan 8.360 nan 0.000 0.409 224 W N 4.243 125.537 121.300 -0.010 0.000 2.666 224 W HA 0.236 4.896 4.660 0.000 0.000 0.334 224 W C -0.450 176.059 176.519 -0.017 0.000 1.051 224 W CA -0.459 56.876 57.345 -0.017 0.000 1.224 224 W CB 2.294 31.742 29.460 -0.019 0.000 1.405 224 W HN 0.819 nan 8.180 nan 0.000 0.513 225 T N -0.662 113.428 114.554 -0.775 0.000 3.029 225 T HA 0.055 4.405 4.350 0.000 0.000 0.256 225 T C 0.295 174.609 174.700 -0.643 0.000 0.914 225 T CA -0.143 61.641 62.100 -0.527 0.000 0.880 225 T CB 0.299 68.976 68.868 -0.319 0.000 1.246 225 T HN 0.310 nan 8.240 nan 0.000 0.523 226 Q N 2.281 121.411 119.800 -1.116 0.000 2.479 226 Q HA 0.158 4.498 4.340 0.000 0.000 0.267 226 Q C 0.321 176.147 176.000 -0.289 0.000 1.071 226 Q CA 0.087 55.487 55.803 -0.670 0.000 0.935 226 Q CB 0.254 28.539 28.738 -0.755 0.000 1.295 226 Q HN 0.254 nan 8.270 nan 0.000 0.476 227 D N 0.849 121.177 120.400 -0.120 0.000 2.396 227 D HA -0.042 4.598 4.640 0.000 0.000 0.255 227 D C -0.048 176.297 176.300 0.075 0.000 1.224 227 D CA 0.141 54.133 54.000 -0.013 0.000 0.894 227 D CB 0.098 40.891 40.800 -0.011 0.000 0.939 227 D HN 0.435 nan 8.370 nan 0.000 0.506 228 R N -1.791 118.815 120.500 0.178 0.000 2.855 228 R HA 0.726 5.066 4.340 0.000 0.000 0.266 228 R C -0.740 175.797 176.300 0.395 0.000 1.034 228 R CA -1.006 55.242 56.100 0.247 0.000 0.944 228 R CB 0.701 31.137 30.300 0.227 0.000 1.219 228 R HN -0.153 nan 8.270 nan 0.000 0.474 229 A N 1.715 124.651 122.820 0.192 0.000 2.565 229 A HA 0.046 4.366 4.320 0.000 0.000 0.237 229 A C -0.096 177.383 177.584 -0.176 0.000 1.053 229 A CA 0.126 52.203 52.037 0.066 0.000 0.755 229 A CB 0.054 19.050 19.000 -0.006 0.000 0.980 229 A HN 0.710 nan 8.150 nan 0.000 0.506 230 K N 4.349 124.479 120.400 -0.450 0.000 2.402 230 K HA 0.138 4.458 4.320 0.000 0.000 0.285 230 K C -2.107 174.031 176.600 -0.770 0.000 1.054 230 K CA -1.384 54.143 56.287 -1.265 0.000 1.001 230 K CB 0.440 32.512 32.500 -0.712 0.000 0.946 230 K HN 0.456 nan 8.250 nan 0.000 0.473 231 P HA -0.033 nan 4.420 nan 0.000 0.252 231 P C -0.178 177.000 177.300 -0.204 0.000 1.694 231 P CA -0.164 62.724 63.100 -0.353 0.000 1.163 231 P CB -0.196 31.302 31.700 -0.338 0.000 1.934 232 V N 0.210 120.015 119.914 -0.181 0.000 2.997 232 V HA 0.438 4.558 4.120 0.000 0.000 0.311 232 V C 0.546 176.527 176.094 -0.189 0.000 1.066 232 V CA -0.603 61.596 62.300 -0.167 0.000 1.039 232 V CB 0.383 32.121 31.823 -0.143 0.000 1.081 232 V HN 0.158 nan 8.190 nan 0.000 0.467 233 T N 4.528 118.931 114.554 -0.253 0.000 2.831 233 T HA 0.356 4.706 4.350 0.000 0.000 0.291 233 T C 0.066 174.616 174.700 -0.250 0.000 0.981 233 T CA 0.529 62.408 62.100 -0.368 0.000 1.174 233 T CB -0.424 68.292 68.868 -0.253 0.000 0.929 233 T HN 1.034 nan 8.240 nan 0.000 0.532 234 Q N 2.671 122.331 119.800 -0.233 0.000 2.833 234 Q HA 0.710 5.050 4.340 0.000 0.000 0.340 234 Q C -1.553 174.380 176.000 -0.112 0.000 0.800 234 Q CA -1.106 54.623 55.803 -0.125 0.000 0.821 234 Q CB 1.314 30.033 28.738 -0.033 0.000 1.340 234 Q HN 0.498 nan 8.270 nan 0.000 0.515 235 I N 0.777 121.296 120.570 -0.084 0.000 2.647 235 I HA 0.645 4.815 4.170 0.000 0.000 0.295 235 I C -1.052 175.019 176.117 -0.078 0.000 1.078 235 I CA -1.264 59.980 61.300 -0.093 0.000 1.048 235 I CB 2.435 40.360 38.000 -0.125 0.000 1.239 235 I HN 0.395 nan 8.210 nan 0.000 0.421 236 V N 3.503 123.362 119.914 -0.092 0.000 2.789 236 V HA 0.647 4.767 4.120 0.000 0.000 0.311 236 V C -0.403 175.615 176.094 -0.128 0.000 1.073 236 V CA -0.369 61.872 62.300 -0.100 0.000 0.921 236 V CB 2.169 33.929 31.823 -0.104 0.000 1.009 236 V HN 0.853 nan 8.190 nan 0.000 0.426 237 S N 1.128 116.758 115.700 -0.118 0.000 2.685 237 S HA 0.976 5.446 4.470 0.000 0.000 0.282 237 S C -0.820 173.715 174.600 -0.108 0.000 1.159 237 S CA -0.328 57.792 58.200 -0.133 0.000 0.833 237 S CB 2.153 65.272 63.200 -0.134 0.000 1.151 237 S HN 1.358 nan 8.310 nan 0.000 0.485 238 A N 1.476 124.226 122.820 -0.117 0.000 2.513 238 A HA 0.694 5.014 4.320 0.000 0.000 0.296 238 A C -1.145 176.395 177.584 -0.074 0.000 1.052 238 A CA -0.810 51.176 52.037 -0.084 0.000 0.714 238 A CB 1.126 20.066 19.000 -0.101 0.000 1.279 238 A HN 0.794 nan 8.150 nan 0.000 0.397 239 E N 1.156 121.340 120.200 -0.027 0.000 2.378 239 E HA 0.883 5.233 4.350 0.000 0.000 0.265 239 E C -0.401 176.195 176.600 -0.006 0.000 0.932 239 E CA -0.997 55.368 56.400 -0.058 0.000 0.795 239 E CB 2.308 31.968 29.700 -0.067 0.000 1.296 239 E HN 1.352 nan 8.360 nan 0.000 0.438 240 A N 0.787 123.572 122.820 -0.058 0.000 2.539 240 A HA 0.606 4.926 4.320 0.000 0.000 0.296 240 A C -2.160 175.504 177.584 0.134 0.000 1.073 240 A CA -0.870 51.260 52.037 0.155 0.000 0.700 240 A CB 0.945 20.115 19.000 0.284 0.000 1.296 240 A HN 0.620 nan 8.150 nan 0.000 0.405 241 W N 0.639 122.182 121.300 0.405 0.000 2.632 241 W HA 0.550 5.210 4.660 0.000 0.000 0.328 241 W C 0.795 177.378 176.519 0.107 0.000 1.044 241 W CA -0.164 57.367 57.345 0.310 0.000 1.225 241 W CB 2.020 31.578 29.460 0.163 0.000 1.396 241 W HN 1.068 nan 8.180 nan 0.000 0.499 242 G N 3.072 112.038 108.800 0.277 0.000 2.380 242 G HA2 0.392 4.352 3.960 0.000 0.000 0.242 242 G HA3 0.392 4.352 3.960 0.000 0.000 0.242 242 G C -0.421 174.152 174.900 -0.546 0.000 1.298 242 G CA -0.593 44.187 45.100 -0.533 0.000 0.878 242 G HN 0.543 nan 8.290 nan 0.000 0.542 243 R N 1.939 121.873 120.500 -0.943 0.000 2.538 243 R HA 0.669 5.009 4.340 0.000 0.000 0.292 243 R C 0.618 176.688 176.300 -0.383 0.000 1.008 243 R CA -0.275 55.569 56.100 -0.428 0.000 0.896 243 R CB 1.370 31.556 30.300 -0.190 0.000 1.187 243 R HN 0.424 nan 8.270 nan 0.000 0.440 244 A N 2.883 125.575 122.820 -0.212 0.000 2.021 244 A HA -0.124 4.196 4.320 0.000 0.000 0.206 244 A C 0.117 177.668 177.584 -0.054 0.000 1.210 244 A CA 1.844 53.807 52.037 -0.123 0.000 0.733 244 A CB -0.756 18.199 19.000 -0.075 0.000 0.839 244 A HN 1.001 nan 8.150 nan 0.000 0.495 245 D N 0.000 120.388 120.400 -0.020 0.000 6.856 245 D HA 0.000 4.640 4.640 0.000 0.000 0.175 245 D CA 0.000 54.012 54.000 0.020 0.000 0.868 245 D CB 0.000 40.833 40.800 0.055 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683