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 3n41_1_B DATA FIRST_RESID 5 DATA SEQUENCE NFNVYKATRP YLAHcPDcGE GHScHSPVAL ERIRNEATDG TLKIQVSLQI DATA SEQUENCE GIKTDDSHDW TKLRYMDNHM PADAERAGLF VRTSAPcTIT GTMGHFILAR DATA SEQUENCE cPKGETLTVG FTDSRKISHS cTHPFHHDPP VIGREKFHSR PQHGKELPcS DATA SEQUENCE TYVQSTAATT EEIEVHMPPD TPDRTLMSQQ SGNVKITVNG QTVRYKcNcG DATA SEQUENCE GSNEGLTTTD KVINNcKVDQ cHAAVTNHKK WQYNSPLVPR NAELGDRKGK DATA SEQUENCE IHIPFPLANV TcRVPKARNP TVTYGKNQVI MLLYPDHPTL LSYRNMGEEP DATA SEQUENCE NYQEEWVMHK KEVVLTVPTE GLEVTWGNNE PYKYWPQL 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.600 175.510 0.151 0.000 1.280 5 N CA 0.000 53.110 53.050 0.099 0.000 0.885 5 N CB 0.000 38.528 38.487 0.069 0.000 1.341 6 F N 2.250 122.220 119.950 0.034 0.000 2.427 6 F HA 0.588 5.124 4.527 0.015 0.000 0.352 6 F C -0.393 175.455 175.800 0.080 0.000 1.100 6 F CA -0.505 57.524 58.000 0.048 0.000 1.191 6 F CB 0.926 39.949 39.000 0.038 0.000 1.128 6 F HN 0.093 nan 8.300 nan 0.000 0.533 7 N N 5.924 124.434 118.700 -0.317 0.000 2.504 7 N HA 0.137 4.899 4.740 0.037 0.000 0.280 7 N C 0.007 175.315 175.510 -0.337 0.000 1.052 7 N CA -0.400 52.485 53.050 -0.274 0.000 0.887 7 N CB 1.871 40.384 38.487 0.043 0.000 1.323 7 N HN 0.691 nan 8.380 nan 0.000 0.509 8 V N 4.536 124.136 119.914 -0.524 0.000 2.809 8 V HA -0.100 4.042 4.120 0.037 0.000 0.256 8 V C 0.832 176.781 176.094 -0.242 0.000 1.080 8 V CA 1.405 63.497 62.300 -0.346 0.000 1.102 8 V CB -0.610 30.994 31.823 -0.364 0.000 0.705 8 V HN 0.635 nan 8.190 nan 0.000 0.475 9 Y N 0.203 120.479 120.300 -0.041 0.000 2.632 9 Y HA -0.011 4.557 4.550 0.030 0.000 0.301 9 Y C 2.260 178.142 175.900 -0.029 0.000 1.172 9 Y CA 0.792 58.870 58.100 -0.038 0.000 1.328 9 Y CB -0.377 38.008 38.460 -0.126 0.000 1.016 9 Y HN 0.237 nan 8.280 nan 0.000 0.529 10 K N -0.021 120.420 120.400 0.068 0.000 2.057 10 K HA -0.117 4.226 4.320 0.037 0.000 0.206 10 K C 2.322 178.938 176.600 0.026 0.000 1.050 10 K CA 1.222 57.530 56.287 0.036 0.000 0.935 10 K CB -0.174 32.335 32.500 0.015 0.000 0.715 10 K HN 0.294 nan 8.250 nan 0.000 0.439 11 A N 0.982 123.817 122.820 0.024 0.000 1.935 11 A HA -0.026 4.316 4.320 0.037 0.000 0.214 11 A C 1.367 179.037 177.584 0.142 0.000 1.178 11 A CA 1.069 53.110 52.037 0.007 0.000 0.640 11 A CB -0.533 18.425 19.000 -0.071 0.000 0.825 11 A HN 0.439 nan 8.150 nan 0.000 0.447 12 T N -0.945 113.723 114.554 0.191 0.000 2.849 12 T HA 0.562 4.934 4.350 0.037 0.000 0.284 12 T C -0.138 174.684 174.700 0.204 0.000 1.004 12 T CA -0.429 61.816 62.100 0.242 0.000 1.021 12 T CB 0.917 69.912 68.868 0.212 0.000 1.013 12 T HN 0.726 nan 8.240 nan 0.000 0.527 13 R N -0.153 120.487 120.500 0.234 0.000 2.680 13 R HA 0.649 5.012 4.340 0.037 0.000 0.269 13 R C -3.264 173.189 176.300 0.255 0.000 1.026 13 R CA -2.122 54.088 56.100 0.183 0.000 0.889 13 R CB 0.919 31.301 30.300 0.136 0.000 1.241 13 R HN 0.393 nan 8.270 nan 0.000 0.463 14 P HA 0.147 nan 4.420 nan 0.000 0.274 14 P C -1.463 175.968 177.300 0.218 0.000 1.237 14 P CA -0.096 63.089 63.100 0.142 0.000 0.793 14 P CB 0.347 32.026 31.700 -0.036 0.000 0.977 15 Y N -1.399 118.950 120.300 0.082 0.000 2.677 15 Y HA 0.691 5.262 4.550 0.036 0.000 0.334 15 Y C -1.413 174.515 175.900 0.048 0.000 1.154 15 Y CA -1.661 56.469 58.100 0.051 0.000 1.070 15 Y CB 0.659 39.153 38.460 0.056 0.000 1.294 15 Y HN 0.061 nan 8.280 nan 0.000 0.475 16 L N 2.404 123.752 121.223 0.209 0.000 2.282 16 L HA 0.888 5.250 4.340 0.037 0.000 0.288 16 L C -0.193 176.837 176.870 0.267 0.000 1.033 16 L CA -0.697 54.231 54.840 0.148 0.000 0.807 16 L CB 1.384 43.513 42.059 0.116 0.000 1.209 16 L HN 0.937 nan 8.230 nan 0.000 0.423 17 A N 1.993 124.940 122.820 0.213 0.000 2.566 17 A HA 0.401 4.743 4.320 0.037 0.000 0.292 17 A C -1.107 176.606 177.584 0.215 0.000 1.112 17 A CA -0.618 51.582 52.037 0.271 0.000 0.707 17 A CB 1.240 20.435 19.000 0.326 0.000 1.302 17 A HN 0.767 nan 8.150 nan 0.000 0.409 18 H N 0.010 119.167 119.070 0.146 0.000 2.928 18 H HA 0.277 4.855 4.556 0.037 0.000 0.338 18 H C -0.870 174.508 175.328 0.082 0.000 1.047 18 H CA 0.963 57.054 56.048 0.071 0.000 1.435 18 H CB 0.565 30.361 29.762 0.057 0.000 1.428 18 H HN 0.715 nan 8.280 nan 0.000 0.590 19 c N 9.028 127.251 118.600 -0.629 0.000 2.431 19 c HA 0.302 4.894 4.570 0.037 0.000 0.321 19 c C -1.535 172.185 174.090 -0.616 0.000 1.202 19 c CA -1.668 54.379 56.329 -0.470 0.000 1.398 19 c CB 1.253 43.684 42.510 -0.131 0.000 2.047 19 c HN 0.738 nan 8.230 nan 0.000 0.465 20 P HA 0.052 nan 4.420 nan 0.000 0.222 20 P C -0.154 177.062 177.300 -0.140 0.000 1.153 20 P CA 1.393 64.336 63.100 -0.263 0.000 0.798 20 P CB 0.241 31.796 31.700 -0.242 0.000 0.796 21 D N -0.923 119.399 120.400 -0.132 0.000 2.402 21 D HA 0.155 4.817 4.640 0.037 0.000 0.252 21 D C -0.099 176.194 176.300 -0.012 0.000 1.294 21 D CA -0.505 53.463 54.000 -0.054 0.000 0.948 21 D CB 0.235 41.006 40.800 -0.049 0.000 1.202 21 D HN -0.140 nan 8.370 nan 0.000 0.561 22 c N 2.538 121.148 118.600 0.017 0.000 2.791 22 c HA 0.719 5.311 4.570 0.037 0.000 0.270 22 c C 1.049 175.173 174.090 0.058 0.000 1.257 22 c CA 0.413 56.768 56.329 0.042 0.000 1.699 22 c CB -0.949 41.593 42.510 0.053 0.000 1.904 22 c HN 0.777 nan 8.230 nan 0.000 0.603 23 G N 0.348 109.184 108.800 0.060 0.000 2.462 23 G HA2 0.309 4.291 3.960 0.037 0.000 0.424 23 G HA3 0.309 4.291 3.960 0.037 0.000 0.424 23 G C -0.291 174.669 174.900 0.099 0.000 1.573 23 G CA -0.389 44.750 45.100 0.065 0.000 0.913 23 G HN 0.062 nan 8.290 nan 0.000 0.672 24 E N -0.719 119.521 120.200 0.067 0.000 2.791 24 E HA -0.096 4.276 4.350 0.037 0.000 0.271 24 E C 1.772 178.321 176.600 -0.086 0.000 1.044 24 E CA 2.916 59.351 56.400 0.060 0.000 0.814 24 E CB -1.216 28.580 29.700 0.161 0.000 1.400 24 E HN 2.684 nan 8.360 nan 0.000 0.423 25 G N -0.509 108.230 108.800 -0.101 0.000 2.155 25 G HA2 -0.352 3.630 3.960 0.037 0.000 0.257 25 G HA3 -0.352 3.630 3.960 0.037 0.000 0.257 25 G C -0.104 174.629 174.900 -0.278 0.000 0.983 25 G CA 0.428 45.414 45.100 -0.190 0.000 0.676 25 G HN 0.480 nan 8.290 nan 0.000 0.528 26 H N 0.317 119.384 119.070 -0.004 0.000 2.489 26 H HA 0.541 5.119 4.556 0.037 0.000 0.322 26 H C 0.350 175.671 175.328 -0.011 0.000 1.091 26 H CA 0.217 56.263 56.048 -0.002 0.000 1.291 26 H CB 1.692 31.456 29.762 0.004 0.000 1.436 26 H HN 0.189 nan 8.280 nan 0.000 0.480 27 S N 1.839 117.599 115.700 0.101 0.000 2.576 27 S HA 0.363 4.855 4.470 0.037 0.000 0.276 27 S C 0.258 174.867 174.600 0.016 0.000 1.339 27 S CA -0.419 57.807 58.200 0.043 0.000 1.039 27 S CB -0.103 63.158 63.200 0.101 0.000 0.902 27 S HN 0.819 nan 8.310 nan 0.000 0.516 28 c N 4.220 122.790 118.600 -0.050 0.000 3.321 28 c HA 0.557 5.149 4.570 0.037 0.000 0.329 28 c C -1.061 172.933 174.090 -0.160 0.000 1.394 28 c CA -0.975 55.301 56.329 -0.088 0.000 1.291 28 c CB 0.615 43.138 42.510 0.023 0.000 1.606 28 c HN 0.906 nan 8.230 nan 0.000 0.463 29 H N 1.953 121.080 119.070 0.096 0.000 3.008 29 H HA 0.348 4.926 4.556 0.037 0.000 0.268 29 H C 0.429 175.791 175.328 0.056 0.000 1.323 29 H CA 0.543 56.645 56.048 0.090 0.000 1.401 29 H CB 0.961 30.773 29.762 0.083 0.000 1.556 29 H HN 0.741 nan 8.280 nan 0.000 0.502 30 S N 4.029 119.788 115.700 0.099 0.000 2.545 30 S HA 0.141 4.633 4.470 0.037 0.000 0.275 30 S C -1.446 173.169 174.600 0.025 0.000 1.299 30 S CA -1.355 56.875 58.200 0.050 0.000 1.048 30 S CB 0.953 64.167 63.200 0.023 0.000 0.938 30 S HN 0.397 nan 8.310 nan 0.000 0.496 31 P HA 0.136 nan 4.420 nan 0.000 0.255 31 P C 0.325 177.605 177.300 -0.035 0.000 1.248 31 P CA 0.245 63.359 63.100 0.022 0.000 0.807 31 P CB 0.256 32.038 31.700 0.137 0.000 1.150 32 V N -0.803 119.110 119.914 -0.001 0.000 2.991 32 V HA 0.540 4.682 4.120 0.037 0.000 0.355 32 V C 0.242 176.276 176.094 -0.101 0.000 1.384 32 V CA -0.705 61.561 62.300 -0.056 0.000 1.171 32 V CB -0.376 31.520 31.823 0.123 0.000 1.190 32 V HN 0.027 nan 8.190 nan 0.000 0.540 33 A N 1.142 123.893 122.820 -0.116 0.000 2.511 33 A HA 0.494 4.837 4.320 0.037 0.000 0.242 33 A C -0.076 177.403 177.584 -0.175 0.000 1.069 33 A CA 0.205 52.183 52.037 -0.098 0.000 0.763 33 A CB 0.094 19.064 19.000 -0.049 0.000 1.001 33 A HN 0.577 nan 8.150 nan 0.000 0.498 34 L N 2.620 123.709 121.223 -0.223 0.000 2.290 34 L HA 0.226 4.588 4.340 0.037 0.000 0.284 34 L C 1.020 177.671 176.870 -0.364 0.000 1.078 34 L CA -0.414 54.175 54.840 -0.419 0.000 0.815 34 L CB 0.861 42.479 42.059 -0.735 0.000 1.162 34 L HN 0.842 nan 8.230 nan 0.000 0.435 35 E N 2.628 122.659 120.200 -0.282 0.000 2.094 35 E HA 0.171 4.544 4.350 0.037 0.000 0.193 35 E C 0.329 176.851 176.600 -0.130 0.000 0.950 35 E CA 0.527 56.840 56.400 -0.145 0.000 0.842 35 E CB 0.566 30.163 29.700 -0.172 0.000 0.816 35 E HN 0.448 nan 8.360 nan 0.000 0.465 36 R N 0.147 120.531 120.500 -0.193 0.000 2.566 36 R HA 0.417 4.780 4.340 0.037 0.000 0.271 36 R C -1.532 174.656 176.300 -0.186 0.000 1.071 36 R CA -0.339 55.686 56.100 -0.125 0.000 0.915 36 R CB 1.126 31.405 30.300 -0.035 0.000 1.228 36 R HN -0.071 nan 8.270 nan 0.000 0.449 37 I N 4.000 124.447 120.570 -0.204 0.000 2.355 37 I HA 0.456 4.648 4.170 0.037 0.000 0.288 37 I C -0.053 175.975 176.117 -0.148 0.000 0.999 37 I CA -0.687 60.415 61.300 -0.330 0.000 1.163 37 I CB 1.788 39.322 38.000 -0.776 0.000 1.316 37 I HN 0.362 nan 8.210 nan 0.000 0.454 38 R N 4.264 124.709 120.500 -0.091 0.000 2.294 38 R HA 0.346 4.709 4.340 0.037 0.000 0.319 38 R C -0.171 176.232 176.300 0.170 0.000 0.984 38 R CA -0.510 55.628 56.100 0.063 0.000 0.861 38 R CB 0.973 31.299 30.300 0.043 0.000 1.104 38 R HN 0.725 nan 8.270 nan 0.000 0.451 39 N N 0.260 119.134 118.700 0.290 0.000 2.571 39 N HA 0.059 4.822 4.740 0.037 0.000 0.298 39 N C -0.474 175.189 175.510 0.255 0.000 1.671 39 N CA -0.404 52.849 53.050 0.338 0.000 0.900 39 N CB 0.831 39.592 38.487 0.456 0.000 1.365 39 N HN 0.460 nan 8.380 nan 0.000 0.493 40 E N 0.420 120.772 120.200 0.254 0.000 2.299 40 E HA 0.118 4.490 4.350 0.037 0.000 0.193 40 E C 0.393 176.993 176.600 0.000 0.000 0.998 40 E CA 0.344 56.815 56.400 0.118 0.000 0.851 40 E CB 0.210 29.979 29.700 0.115 0.000 0.795 40 E HN 0.545 nan 8.360 nan 0.000 0.492 41 A N 1.469 124.250 122.820 -0.064 0.000 2.491 41 A HA 0.090 4.432 4.320 0.037 0.000 0.261 41 A C 1.427 178.990 177.584 -0.036 0.000 1.101 41 A CA 0.161 52.099 52.037 -0.165 0.000 0.772 41 A CB -0.059 18.788 19.000 -0.255 0.000 1.043 41 A HN 0.281 nan 8.150 nan 0.000 0.501 42 T N -0.093 114.432 114.554 -0.049 0.000 2.962 42 T HA -0.144 4.228 4.350 0.037 0.000 0.270 42 T C 1.043 175.731 174.700 -0.020 0.000 1.088 42 T CA 1.276 63.361 62.100 -0.024 0.000 1.127 42 T CB -0.270 68.584 68.868 -0.025 0.000 0.883 42 T HN 0.754 nan 8.240 nan 0.000 0.493 43 D N 1.424 121.811 120.400 -0.022 0.000 2.363 43 D HA 0.118 4.780 4.640 0.037 0.000 0.220 43 D C 1.727 178.028 176.300 0.002 0.000 0.994 43 D CA 0.863 54.856 54.000 -0.011 0.000 0.890 43 D CB -0.734 40.063 40.800 -0.006 0.000 0.906 43 D HN 0.636 nan 8.370 nan 0.000 0.530 44 G N -0.349 108.471 108.800 0.033 0.000 2.194 44 G HA2 -0.243 3.739 3.960 0.037 0.000 0.236 44 G HA3 -0.243 3.739 3.960 0.037 0.000 0.236 44 G C 0.400 175.401 174.900 0.167 0.000 0.987 44 G CA 0.204 45.359 45.100 0.091 0.000 0.635 44 G HN 0.448 nan 8.290 nan 0.000 0.520 45 T N 1.910 116.544 114.554 0.135 0.000 2.902 45 T HA 0.473 4.846 4.350 0.037 0.000 0.301 45 T C 0.548 175.408 174.700 0.266 0.000 1.012 45 T CA 0.358 62.560 62.100 0.169 0.000 1.151 45 T CB 1.131 70.104 68.868 0.174 0.000 0.946 45 T HN 0.360 nan 8.240 nan 0.000 0.542 46 L N 3.520 124.813 121.223 0.117 0.000 2.307 46 L HA 0.466 4.828 4.340 0.037 0.000 0.284 46 L C 0.472 177.244 176.870 -0.164 0.000 1.023 46 L CA -0.683 54.167 54.840 0.016 0.000 0.810 46 L CB 1.340 43.324 42.059 -0.125 0.000 1.231 46 L HN 0.481 nan 8.230 nan 0.000 0.423 47 K N 4.718 124.899 120.400 -0.365 0.000 2.292 47 K HA 0.519 4.861 4.320 0.037 0.000 0.270 47 K C -0.974 175.490 176.600 -0.227 0.000 1.062 47 K CA -0.412 55.578 56.287 -0.495 0.000 0.916 47 K CB 0.517 32.370 32.500 -1.078 0.000 1.166 47 K HN 0.486 nan 8.250 nan 0.000 0.458 48 I N 3.368 123.840 120.570 -0.164 0.000 2.359 48 I HA 0.184 4.377 4.170 0.037 0.000 0.294 48 I C -0.005 175.986 176.117 -0.210 0.000 0.987 48 I CA -0.633 60.545 61.300 -0.203 0.000 1.225 48 I CB 1.713 39.566 38.000 -0.247 0.000 1.366 48 I HN 0.511 nan 8.210 nan 0.000 0.466 49 Q N 5.419 125.017 119.800 -0.337 0.000 2.290 49 Q HA 0.619 4.981 4.340 0.037 0.000 0.259 49 Q C -1.517 174.195 176.000 -0.480 0.000 0.941 49 Q CA -0.458 54.965 55.803 -0.632 0.000 0.912 49 Q CB 2.292 30.596 28.738 -0.722 0.000 1.244 49 Q HN 0.592 nan 8.270 nan 0.000 0.441 50 V N 2.425 122.069 119.914 -0.450 0.000 3.046 50 V HA 0.276 4.418 4.120 0.037 0.000 0.316 50 V C 0.808 176.722 176.094 -0.300 0.000 1.104 50 V CA 0.280 62.383 62.300 -0.329 0.000 1.006 50 V CB 2.201 33.863 31.823 -0.269 0.000 1.058 50 V HN 1.034 nan 8.190 nan 0.000 0.440 51 S N 3.528 119.000 115.700 -0.380 0.000 2.453 51 S HA 0.028 4.520 4.470 0.037 0.000 0.231 51 S C 0.523 174.879 174.600 -0.407 0.000 1.005 51 S CA 0.856 58.621 58.200 -0.725 0.000 0.949 51 S CB -0.672 61.974 63.200 -0.923 0.000 0.774 51 S HN 0.723 nan 8.310 nan 0.000 0.510 52 L N -0.541 120.539 121.223 -0.238 0.000 2.448 52 L HA 0.664 5.026 4.340 0.037 0.000 0.258 52 L C -0.295 176.413 176.870 -0.269 0.000 1.104 52 L CA -0.889 53.813 54.840 -0.231 0.000 0.800 52 L CB 0.119 41.972 42.059 -0.344 0.000 1.241 52 L HN -0.005 nan 8.230 nan 0.000 0.472 53 Q N 0.813 120.424 119.800 -0.314 0.000 2.327 53 Q HA 0.632 4.994 4.340 0.037 0.000 0.270 53 Q C -1.383 174.442 176.000 -0.293 0.000 1.022 53 Q CA -0.367 55.212 55.803 -0.374 0.000 0.773 53 Q CB 2.137 30.640 28.738 -0.393 0.000 1.251 53 Q HN 0.546 nan 8.270 nan 0.000 0.457 54 I N 0.708 121.136 120.570 -0.237 0.000 2.396 54 I HA 0.453 4.645 4.170 0.037 0.000 0.292 54 I C 1.196 177.216 176.117 -0.161 0.000 0.999 54 I CA 0.063 61.267 61.300 -0.160 0.000 1.310 54 I CB 1.380 39.333 38.000 -0.079 0.000 1.404 54 I HN 0.879 nan 8.210 nan 0.000 0.496 55 G N 4.823 113.550 108.800 -0.122 0.000 2.157 55 G HA2 -0.220 3.762 3.960 0.037 0.000 0.248 55 G HA3 -0.220 3.762 3.960 0.037 0.000 0.248 55 G C -0.255 174.517 174.900 -0.214 0.000 0.979 55 G CA -0.311 44.741 45.100 -0.079 0.000 0.650 55 G HN 0.444 nan 8.290 nan 0.000 0.529 56 I N 0.248 120.617 120.570 -0.336 0.000 2.533 56 I HA 0.493 4.685 4.170 0.037 0.000 0.290 56 I C 0.240 176.196 176.117 -0.268 0.000 1.056 56 I CA -0.823 60.212 61.300 -0.441 0.000 1.057 56 I CB 1.988 39.555 38.000 -0.722 0.000 1.240 56 I HN 0.005 nan 8.210 nan 0.000 0.423 57 K N 1.694 121.969 120.400 -0.208 0.000 2.098 57 K HA 0.353 4.695 4.320 0.037 0.000 0.244 57 K C 1.142 177.668 176.600 -0.122 0.000 1.014 57 K CA -0.153 56.053 56.287 -0.135 0.000 0.917 57 K CB 0.871 33.313 32.500 -0.097 0.000 1.072 57 K HN 0.772 nan 8.250 nan 0.000 0.477 58 T N -2.132 112.366 114.554 -0.093 0.000 2.881 58 T HA -0.160 4.212 4.350 0.037 0.000 0.270 58 T C 1.018 175.683 174.700 -0.057 0.000 1.068 58 T CA 1.638 63.691 62.100 -0.079 0.000 1.131 58 T CB -0.425 68.397 68.868 -0.076 0.000 0.871 58 T HN 0.701 nan 8.240 nan 0.000 0.479 59 D N 1.012 121.381 120.400 -0.052 0.000 2.336 59 D HA 0.072 4.734 4.640 0.037 0.000 0.229 59 D C 0.518 176.798 176.300 -0.034 0.000 1.061 59 D CA 0.191 54.170 54.000 -0.035 0.000 0.875 59 D CB -0.446 40.338 40.800 -0.027 0.000 0.904 59 D HN 0.414 nan 8.370 nan 0.000 0.525 60 D N -0.973 119.392 120.400 -0.058 0.000 2.653 60 D HA -0.198 4.464 4.640 0.037 0.000 0.184 60 D C -0.094 176.139 176.300 -0.113 0.000 0.993 60 D CA 1.340 55.298 54.000 -0.069 0.000 1.027 60 D CB -1.913 38.882 40.800 -0.008 0.000 1.089 60 D HN 0.516 nan 8.370 nan 0.000 0.447 61 S N 0.903 116.560 115.700 -0.071 0.000 2.560 61 S HA 0.089 4.581 4.470 0.037 0.000 0.284 61 S C 0.157 174.696 174.600 -0.102 0.000 1.327 61 S CA -0.153 58.032 58.200 -0.024 0.000 1.055 61 S CB 0.777 63.978 63.200 0.003 0.000 0.868 61 S HN 0.161 nan 8.310 nan 0.000 0.506 62 H N 2.306 121.358 119.070 -0.030 0.000 2.742 62 H HA 0.310 4.889 4.556 0.038 0.000 0.302 62 H C -0.628 174.701 175.328 0.001 0.000 1.069 62 H CA 0.128 56.155 56.048 -0.034 0.000 1.446 62 H CB 0.678 30.433 29.762 -0.012 0.000 1.462 62 H HN 0.677 nan 8.280 nan 0.000 0.499 63 D N 5.020 125.449 120.400 0.049 0.000 2.478 63 D HA -0.039 4.623 4.640 0.037 0.000 0.240 63 D C 1.139 177.444 176.300 0.009 0.000 1.364 63 D CA -0.610 53.399 54.000 0.016 0.000 0.987 63 D CB 0.592 41.346 40.800 -0.076 0.000 1.328 63 D HN 0.674 nan 8.370 nan 0.000 0.584 64 W N 3.366 124.670 121.300 0.006 0.000 2.364 64 W HA -0.165 4.514 4.660 0.030 0.000 0.281 64 W C 0.898 177.417 176.519 -0.000 0.000 1.219 64 W CA 1.577 58.926 57.345 0.006 0.000 1.220 64 W CB -1.426 28.048 29.460 0.022 0.000 1.127 64 W HN 0.385 nan 8.180 nan 0.000 0.556 65 T N -1.472 112.660 114.554 -0.703 0.000 3.113 65 T HA 0.092 4.464 4.350 0.037 0.000 0.256 65 T C 0.756 175.291 174.700 -0.275 0.000 1.131 65 T CA 0.322 62.042 62.100 -0.634 0.000 1.074 65 T CB -0.005 68.357 68.868 -0.843 0.000 0.944 65 T HN -0.160 nan 8.240 nan 0.000 0.516 66 K N 0.691 120.976 120.400 -0.191 0.000 2.238 66 K HA 0.733 5.075 4.320 0.037 0.000 0.239 66 K C -1.060 175.484 176.600 -0.093 0.000 0.987 66 K CA -0.934 55.282 56.287 -0.118 0.000 0.857 66 K CB 2.461 34.893 32.500 -0.114 0.000 1.154 66 K HN 0.244 nan 8.250 nan 0.000 0.439 67 L N 0.984 122.161 121.223 -0.076 0.000 2.455 67 L HA 0.484 4.846 4.340 0.037 0.000 0.264 67 L C -1.224 175.603 176.870 -0.071 0.000 0.968 67 L CA -0.699 54.080 54.840 -0.102 0.000 0.827 67 L CB 1.945 43.938 42.059 -0.109 0.000 1.317 67 L HN 0.651 nan 8.230 nan 0.000 0.407 68 R N 3.260 123.685 120.500 -0.125 0.000 2.437 68 R HA 0.618 4.980 4.340 0.037 0.000 0.310 68 R C -1.854 174.383 176.300 -0.104 0.000 0.955 68 R CA -0.639 55.398 56.100 -0.105 0.000 0.851 68 R CB 1.433 31.645 30.300 -0.145 0.000 1.161 68 R HN 0.604 nan 8.270 nan 0.000 0.446 69 Y N 0.675 120.851 120.300 -0.206 0.000 2.576 69 Y HA 0.554 5.126 4.550 0.037 0.000 0.346 69 Y C -0.720 175.128 175.900 -0.086 0.000 1.018 69 Y CA -1.932 56.037 58.100 -0.218 0.000 1.050 69 Y CB 1.586 39.843 38.460 -0.338 0.000 1.280 69 Y HN 0.546 nan 8.280 nan 0.000 0.474 70 M N 3.840 123.396 119.600 -0.075 0.000 2.220 70 M HA 0.182 4.684 4.480 0.037 0.000 0.343 70 M C -0.988 175.272 176.300 -0.068 0.000 1.470 70 M CA 0.004 55.246 55.300 -0.097 0.000 1.161 70 M CB -0.199 32.404 32.600 0.005 0.000 1.737 70 M HN 0.729 nan 8.290 nan 0.000 0.464 71 D N 5.594 125.866 120.400 -0.212 0.000 2.456 71 D HA 0.177 4.839 4.640 0.037 0.000 0.219 71 D C -0.050 176.255 176.300 0.008 0.000 1.126 71 D CA 0.268 54.230 54.000 -0.063 0.000 0.890 71 D CB 0.269 40.968 40.800 -0.168 0.000 1.025 71 D HN 0.817 nan 8.370 nan 0.000 0.511 72 N N 2.434 121.162 118.700 0.046 0.000 3.797 72 N HA -0.318 4.445 4.740 0.037 0.000 0.211 72 N C 0.896 176.419 175.510 0.022 0.000 0.241 72 N CA 1.589 54.669 53.050 0.049 0.000 2.596 72 N CB -0.984 37.549 38.487 0.078 0.000 1.344 72 N HN 0.635 nan 8.380 nan 0.000 0.365 73 H N 0.100 119.163 119.070 -0.011 0.000 2.927 73 H HA 0.356 4.934 4.556 0.036 0.000 0.255 73 H C 0.158 175.472 175.328 -0.024 0.000 0.974 73 H CA 0.494 56.532 56.048 -0.016 0.000 1.199 73 H CB 0.624 30.375 29.762 -0.018 0.000 1.447 73 H HN 0.186 nan 8.280 nan 0.000 0.467 74 M N 1.322 120.973 119.600 0.086 0.000 2.535 74 M HA 0.375 4.877 4.480 0.037 0.000 0.314 74 M C -2.546 173.709 176.300 -0.075 0.000 1.153 74 M CA -2.370 52.942 55.300 0.020 0.000 0.924 74 M CB 1.880 34.490 32.600 0.017 0.000 1.710 74 M HN -0.128 nan 8.290 nan 0.000 0.451 75 P HA 0.381 nan 4.420 nan 0.000 0.271 75 P C -1.280 175.862 177.300 -0.263 0.000 1.218 75 P CA -0.242 62.738 63.100 -0.199 0.000 0.780 75 P CB 0.611 32.234 31.700 -0.128 0.000 0.901 76 A N 1.753 124.279 122.820 -0.491 0.000 2.469 76 A HA 0.573 4.915 4.320 0.037 0.000 0.299 76 A C -0.975 176.434 177.584 -0.292 0.000 1.098 76 A CA -0.593 51.199 52.037 -0.409 0.000 0.737 76 A CB 0.927 19.657 19.000 -0.450 0.000 1.312 76 A HN 0.385 nan 8.150 nan 0.000 0.414 77 D N 0.597 120.969 120.400 -0.048 0.000 2.255 77 D HA 0.620 5.282 4.640 0.037 0.000 0.249 77 D C 0.008 176.448 176.300 0.233 0.000 1.078 77 D CA 0.643 54.677 54.000 0.057 0.000 0.896 77 D CB 1.795 42.599 40.800 0.006 0.000 1.194 77 D HN 0.793 nan 8.370 nan 0.000 0.429 78 A N 1.867 124.821 122.820 0.224 0.000 2.527 78 A HA 0.484 4.826 4.320 0.037 0.000 0.293 78 A C -0.486 177.154 177.584 0.093 0.000 1.117 78 A CA -0.749 51.422 52.037 0.224 0.000 0.723 78 A CB 1.477 20.665 19.000 0.313 0.000 1.313 78 A HN 0.313 nan 8.150 nan 0.000 0.411 79 E N 0.828 121.076 120.200 0.081 0.000 2.331 79 E HA 0.154 4.526 4.350 0.037 0.000 0.272 79 E C 0.647 177.265 176.600 0.029 0.000 1.036 79 E CA -0.533 55.881 56.400 0.024 0.000 0.864 79 E CB 1.303 31.013 29.700 0.016 0.000 1.035 79 E HN 0.655 nan 8.360 nan 0.000 0.408 80 R N 2.458 122.950 120.500 -0.013 0.000 2.115 80 R HA -0.079 4.284 4.340 0.037 0.000 0.226 80 R C 1.610 177.937 176.300 0.045 0.000 1.100 80 R CA 1.270 57.375 56.100 0.008 0.000 0.980 80 R CB -0.170 30.132 30.300 0.003 0.000 0.875 80 R HN 0.546 nan 8.270 nan 0.000 0.445 81 A N 0.144 122.985 122.820 0.034 0.000 1.940 81 A HA -0.104 4.238 4.320 0.037 0.000 0.219 81 A C 2.239 179.872 177.584 0.081 0.000 1.176 81 A CA 1.775 53.843 52.037 0.053 0.000 0.631 81 A CB -0.966 18.050 19.000 0.026 0.000 0.814 81 A HN 0.507 nan 8.150 nan 0.000 0.446 82 G N -1.155 107.702 108.800 0.096 0.000 2.598 82 G HA2 0.220 4.202 3.960 0.037 0.000 0.215 82 G HA3 0.220 4.202 3.960 0.037 0.000 0.215 82 G C 0.579 175.623 174.900 0.241 0.000 1.131 82 G CA 0.336 45.523 45.100 0.146 0.000 0.785 82 G HN 0.465 nan 8.290 nan 0.000 0.539 83 L N 1.636 122.965 121.223 0.177 0.000 2.410 83 L HA 0.531 4.893 4.340 0.037 0.000 0.273 83 L C -0.518 176.460 176.870 0.180 0.000 1.152 83 L CA -0.553 54.362 54.840 0.125 0.000 0.855 83 L CB 0.177 42.255 42.059 0.032 0.000 1.129 83 L HN 0.182 nan 8.230 nan 0.000 0.463 84 F N 3.693 123.661 119.950 0.031 0.000 2.588 84 F HA 0.836 5.386 4.527 0.037 0.000 0.310 84 F C -1.408 174.387 175.800 -0.007 0.000 1.082 84 F CA -1.161 56.842 58.000 0.006 0.000 0.929 84 F CB 1.288 40.289 39.000 0.002 0.000 1.254 84 F HN 0.121 nan 8.300 nan 0.000 0.455 85 V N 2.971 122.963 119.914 0.130 0.000 2.588 85 V HA 0.781 4.923 4.120 0.037 0.000 0.304 85 V C -0.788 175.371 176.094 0.109 0.000 1.042 85 V CA -0.817 61.500 62.300 0.028 0.000 0.877 85 V CB 1.963 33.757 31.823 -0.049 0.000 0.996 85 V HN 1.013 nan 8.190 nan 0.000 0.425 86 R N 1.316 121.874 120.500 0.097 0.000 2.643 86 R HA 0.760 5.122 4.340 0.037 0.000 0.269 86 R C -0.156 176.180 176.300 0.059 0.000 1.037 86 R CA -0.248 55.908 56.100 0.092 0.000 0.894 86 R CB 1.991 32.375 30.300 0.141 0.000 1.238 86 R HN 0.638 nan 8.270 nan 0.000 0.459 87 T N -1.574 113.011 114.554 0.051 0.000 3.422 87 T HA 0.098 4.470 4.350 0.037 0.000 0.192 87 T C 1.524 176.261 174.700 0.063 0.000 0.857 87 T CA 0.704 62.842 62.100 0.063 0.000 1.400 87 T CB -0.668 68.243 68.868 0.071 0.000 1.864 87 T HN 0.591 nan 8.240 nan 0.000 0.415 88 S N 1.105 116.838 115.700 0.055 0.000 2.492 88 S HA 0.674 5.167 4.470 0.037 0.000 0.218 88 S C 0.635 175.255 174.600 0.032 0.000 1.016 88 S CA -0.037 58.187 58.200 0.041 0.000 0.916 88 S CB -0.215 63.006 63.200 0.034 0.000 0.791 88 S HN 1.064 nan 8.310 nan 0.000 0.513 89 A N 1.168 124.009 122.820 0.035 0.000 2.594 89 A HA 0.804 5.146 4.320 0.037 0.000 0.291 89 A C -3.282 174.321 177.584 0.033 0.000 1.105 89 A CA -1.975 50.078 52.037 0.027 0.000 0.694 89 A CB 0.323 19.336 19.000 0.023 0.000 1.291 89 A HN 0.149 nan 8.150 nan 0.000 0.410 90 P HA 0.332 nan 4.420 nan 0.000 0.269 90 P C -0.512 176.810 177.300 0.036 0.000 1.209 90 P CA -0.070 63.054 63.100 0.040 0.000 0.776 90 P CB 0.271 31.985 31.700 0.023 0.000 0.876 91 c N 1.554 120.177 118.600 0.039 0.000 2.335 91 c HA 0.440 5.033 4.570 0.037 0.000 0.363 91 c C 0.536 174.637 174.090 0.018 0.000 1.198 91 c CA -0.106 56.233 56.329 0.016 0.000 2.279 91 c CB 0.732 43.234 42.510 -0.012 0.000 2.334 91 c HN 0.469 nan 8.230 nan 0.000 0.559 92 T N 2.580 117.138 114.554 0.007 0.000 2.753 92 T HA 0.388 4.760 4.350 0.037 0.000 0.297 92 T C -0.110 174.584 174.700 -0.010 0.000 0.981 92 T CA 0.122 62.227 62.100 0.007 0.000 0.956 92 T CB -0.088 68.787 68.868 0.011 0.000 0.936 92 T HN 0.364 nan 8.240 nan 0.000 0.463 93 I N 3.778 124.342 120.570 -0.009 0.000 2.452 93 I HA 0.116 4.308 4.170 0.037 0.000 0.287 93 I C 1.836 177.928 176.117 -0.041 0.000 1.079 93 I CA -0.173 61.107 61.300 -0.033 0.000 1.387 93 I CB 0.957 38.946 38.000 -0.019 0.000 1.404 93 I HN 0.717 nan 8.210 nan 0.000 0.522 94 T N 1.236 115.742 114.554 -0.080 0.000 3.037 94 T HA 0.321 4.693 4.350 0.037 0.000 0.252 94 T C 0.711 175.334 174.700 -0.129 0.000 1.073 94 T CA 0.117 62.166 62.100 -0.085 0.000 1.091 94 T CB 0.396 69.221 68.868 -0.072 0.000 0.935 94 T HN 0.724 nan 8.240 nan 0.000 0.488 95 G N 0.897 109.562 108.800 -0.225 0.000 2.733 95 G HA2 0.514 4.496 3.960 0.037 0.000 0.297 95 G HA3 0.514 4.496 3.960 0.037 0.000 0.297 95 G C -1.246 173.487 174.900 -0.277 0.000 1.452 95 G CA -0.495 44.427 45.100 -0.297 0.000 0.940 95 G HN 0.471 nan 8.290 nan 0.000 0.547 96 T N -1.187 113.418 114.554 0.085 0.000 2.971 96 T HA 0.725 5.097 4.350 0.037 0.000 0.304 96 T C -0.793 174.149 174.700 0.404 0.000 1.038 96 T CA -0.778 61.455 62.100 0.222 0.000 1.007 96 T CB 2.036 70.964 68.868 0.100 0.000 1.055 96 T HN 0.997 nan 8.240 nan 0.000 0.451 97 M N 2.747 122.601 119.600 0.422 0.000 2.331 97 M HA 0.548 5.051 4.480 0.037 0.000 0.249 97 M C 0.362 176.773 176.300 0.184 0.000 1.010 97 M CA 1.180 56.607 55.300 0.212 0.000 0.939 97 M CB 0.838 33.475 32.600 0.062 0.000 2.126 97 M HN 1.552 nan 8.290 nan 0.000 0.472 98 G N 3.378 112.176 108.800 -0.004 0.000 2.591 98 G HA2 -0.294 3.688 3.960 0.037 0.000 0.298 98 G HA3 -0.294 3.688 3.960 0.037 0.000 0.298 98 G C 0.539 175.381 174.900 -0.096 0.000 1.195 98 G CA 0.457 45.531 45.100 -0.042 0.000 0.989 98 G HN 0.867 nan 8.290 nan 0.000 0.551 99 H N 0.335 119.431 119.070 0.043 0.000 2.556 99 H HA 0.245 4.824 4.556 0.038 0.000 0.268 99 H C 0.619 175.632 175.328 -0.525 0.000 0.996 99 H CA 0.911 56.781 56.048 -0.298 0.000 1.157 99 H CB -0.092 29.387 29.762 -0.471 0.000 1.355 99 H HN 0.226 nan 8.280 nan 0.000 0.597 100 F N 0.487 120.505 119.950 0.114 0.000 2.443 100 F HA 0.439 4.987 4.527 0.035 0.000 0.335 100 F C 0.127 176.003 175.800 0.125 0.000 1.104 100 F CA -0.802 57.273 58.000 0.127 0.000 1.013 100 F CB 1.544 40.684 39.000 0.233 0.000 1.136 100 F HN -0.243 nan 8.300 nan 0.000 0.470 101 I N 3.879 124.518 120.570 0.116 0.000 2.545 101 I HA 0.372 4.564 4.170 0.037 0.000 0.292 101 I C -1.086 174.921 176.117 -0.183 0.000 1.040 101 I CA -0.535 60.728 61.300 -0.063 0.000 1.068 101 I CB 2.042 39.980 38.000 -0.104 0.000 1.251 101 I HN 0.346 nan 8.210 nan 0.000 0.424 102 L N 5.617 126.647 121.223 -0.322 0.000 2.296 102 L HA 0.871 5.234 4.340 0.037 0.000 0.286 102 L C -0.187 176.572 176.870 -0.185 0.000 1.023 102 L CA -0.475 54.178 54.840 -0.312 0.000 0.812 102 L CB 1.588 43.364 42.059 -0.472 0.000 1.223 102 L HN 0.750 nan 8.230 nan 0.000 0.421 103 A N 4.071 126.814 122.820 -0.128 0.000 2.515 103 A HA 0.710 5.052 4.320 0.037 0.000 0.298 103 A C -0.948 176.603 177.584 -0.055 0.000 1.059 103 A CA -0.752 51.230 52.037 -0.090 0.000 0.698 103 A CB 1.709 20.646 19.000 -0.105 0.000 1.289 103 A HN 0.721 nan 8.150 nan 0.000 0.404 104 R N 0.821 121.304 120.500 -0.028 0.000 2.215 104 R HA 0.493 4.855 4.340 0.037 0.000 0.336 104 R C -1.285 175.018 176.300 0.005 0.000 0.996 104 R CA -0.167 55.937 56.100 0.008 0.000 0.847 104 R CB 0.980 31.290 30.300 0.016 0.000 1.127 104 R HN 0.701 nan 8.270 nan 0.000 0.465 105 c N 4.612 123.220 118.600 0.012 0.000 2.411 105 c HA 0.554 5.147 4.570 0.037 0.000 0.330 105 c C -1.714 172.472 174.090 0.160 0.000 1.224 105 c CA -1.591 54.740 56.329 0.003 0.000 1.770 105 c CB 1.692 44.074 42.510 -0.214 0.000 2.297 105 c HN 0.622 nan 8.230 nan 0.000 0.507 106 P HA 0.167 nan 4.420 nan 0.000 0.277 106 P C -0.913 176.480 177.300 0.155 0.000 1.271 106 P CA -0.511 62.648 63.100 0.099 0.000 0.795 106 P CB 0.515 32.245 31.700 0.049 0.000 1.101 107 K N -0.091 120.329 120.400 0.033 0.000 2.484 107 K HA 0.364 4.706 4.320 0.037 0.000 0.280 107 K C 0.215 176.823 176.600 0.013 0.000 1.013 107 K CA 0.497 56.765 56.287 -0.031 0.000 1.029 107 K CB -0.513 31.927 32.500 -0.099 0.000 0.902 107 K HN 0.762 nan 8.250 nan 0.000 0.481 108 G N 2.371 111.175 108.800 0.007 0.000 2.645 108 G HA2 0.195 4.177 3.960 0.037 0.000 0.292 108 G HA3 0.195 4.177 3.960 0.037 0.000 0.292 108 G C -0.705 174.197 174.900 0.003 0.000 1.415 108 G CA -0.499 44.620 45.100 0.031 0.000 0.785 108 G HN 0.550 nan 8.290 nan 0.000 0.483 109 E N -0.761 119.472 120.200 0.055 0.000 2.539 109 E HA 0.163 4.536 4.350 0.037 0.000 0.215 109 E C 0.705 177.374 176.600 0.116 0.000 0.965 109 E CA 0.644 57.093 56.400 0.082 0.000 1.019 109 E CB 1.384 31.135 29.700 0.084 0.000 1.059 109 E HN 0.661 nan 8.360 nan 0.000 0.496 110 T N -1.531 113.101 114.554 0.130 0.000 2.901 110 T HA 0.718 5.091 4.350 0.037 0.000 0.293 110 T C -0.649 174.153 174.700 0.170 0.000 1.084 110 T CA -0.821 61.371 62.100 0.152 0.000 1.008 110 T CB 2.078 71.006 68.868 0.100 0.000 1.170 110 T HN -0.022 nan 8.240 nan 0.000 0.509 111 L N 1.150 122.466 121.223 0.155 0.000 2.406 111 L HA 0.659 5.022 4.340 0.037 0.000 0.272 111 L C -0.975 175.915 176.870 0.033 0.000 0.980 111 L CA -0.222 54.659 54.840 0.069 0.000 0.831 111 L CB 2.103 44.148 42.059 -0.024 0.000 1.253 111 L HN 0.965 nan 8.230 nan 0.000 0.406 112 T N 3.727 118.293 114.554 0.020 0.000 2.807 112 T HA 0.617 4.989 4.350 0.037 0.000 0.279 112 T C -0.824 173.833 174.700 -0.071 0.000 0.993 112 T CA -0.431 61.677 62.100 0.014 0.000 0.970 112 T CB 1.840 70.764 68.868 0.093 0.000 0.950 112 T HN 0.229 nan 8.240 nan 0.000 0.441 113 V N 2.591 122.406 119.914 -0.166 0.000 2.483 113 V HA 0.864 5.006 4.120 0.037 0.000 0.297 113 V C 0.412 176.241 176.094 -0.440 0.000 1.027 113 V CA -0.441 61.679 62.300 -0.300 0.000 0.855 113 V CB 1.686 33.368 31.823 -0.236 0.000 0.995 113 V HN 1.085 nan 8.190 nan 0.000 0.424 114 G N 3.303 111.536 108.800 -0.945 0.000 2.766 114 G HA2 0.928 4.911 3.960 0.037 0.000 0.288 114 G HA3 0.928 4.911 3.960 0.037 0.000 0.288 114 G C -1.462 173.073 174.900 -0.609 0.000 1.408 114 G CA -0.652 43.868 45.100 -0.966 0.000 0.852 114 G HN 0.936 nan 8.290 nan 0.000 0.487 115 F N -2.097 117.657 119.950 -0.326 0.000 2.773 115 F HA 0.778 5.329 4.527 0.039 0.000 0.314 115 F C -1.010 174.801 175.800 0.018 0.000 1.160 115 F CA -1.100 56.849 58.000 -0.084 0.000 0.920 115 F CB 1.504 40.413 39.000 -0.150 0.000 1.323 115 F HN 0.507 nan 8.300 nan 0.000 0.457 116 T N 1.712 116.206 114.554 -0.101 0.000 2.779 116 T HA 0.390 4.762 4.350 0.037 0.000 0.280 116 T C -0.676 173.924 174.700 -0.166 0.000 0.987 116 T CA -0.452 61.519 62.100 -0.217 0.000 0.966 116 T CB 1.196 70.032 68.868 -0.054 0.000 0.933 116 T HN 0.774 nan 8.240 nan 0.000 0.442 117 D N 1.746 121.968 120.400 -0.296 0.000 2.376 117 D HA 0.262 4.924 4.640 0.037 0.000 0.281 117 D C 1.396 177.726 176.300 0.050 0.000 1.215 117 D CA -0.485 53.453 54.000 -0.104 0.000 1.062 117 D CB -0.040 40.672 40.800 -0.146 0.000 1.124 117 D HN 0.245 nan 8.370 nan 0.000 0.550 118 S N -0.994 114.796 115.700 0.150 0.000 2.338 118 S HA -0.086 4.406 4.470 0.037 0.000 0.218 118 S C 1.201 175.836 174.600 0.058 0.000 1.032 118 S CA 0.889 59.161 58.200 0.119 0.000 0.999 118 S CB -0.351 62.939 63.200 0.150 0.000 0.905 118 S HN 0.451 nan 8.310 nan 0.000 0.439 119 R N 1.838 122.369 120.500 0.053 0.000 4.141 119 R HA 0.445 4.808 4.340 0.037 0.000 0.281 119 R C 0.227 176.516 176.300 -0.018 0.000 1.608 119 R CA -0.054 56.058 56.100 0.019 0.000 1.426 119 R CB -0.439 29.877 30.300 0.027 0.000 1.432 119 R HN 0.291 nan 8.270 nan 0.000 0.708 120 K N 1.269 121.647 120.400 -0.037 0.000 5.342 120 K HA -0.315 4.027 4.320 0.037 0.000 0.263 120 K C -0.325 176.181 176.600 -0.158 0.000 0.748 120 K CA 2.194 58.432 56.287 -0.081 0.000 0.857 120 K CB -1.750 30.707 32.500 -0.071 0.000 0.775 120 K HN 0.492 nan 8.250 nan 0.000 0.820 121 I N 0.649 121.106 120.570 -0.189 0.000 3.588 121 I HA -0.247 3.945 4.170 0.037 0.000 0.126 121 I C -0.581 175.187 176.117 -0.582 0.000 0.989 121 I CA 1.020 62.120 61.300 -0.333 0.000 2.745 121 I CB -1.211 36.620 38.000 -0.282 0.000 1.196 121 I HN 0.375 nan 8.210 nan 0.000 0.343 122 S N 5.969 121.404 115.700 -0.440 0.000 2.488 122 S HA 0.202 4.694 4.470 0.037 0.000 0.278 122 S C 0.058 174.346 174.600 -0.520 0.000 1.259 122 S CA -0.406 57.558 58.200 -0.394 0.000 1.061 122 S CB 0.206 63.319 63.200 -0.145 0.000 0.910 122 S HN 0.359 nan 8.310 nan 0.000 0.491 123 H N 2.070 120.901 119.070 -0.398 0.000 2.511 123 H HA 0.499 5.078 4.556 0.037 0.000 0.328 123 H C -0.008 175.226 175.328 -0.158 0.000 1.044 123 H CA -0.420 55.453 56.048 -0.291 0.000 1.212 123 H CB 1.454 30.970 29.762 -0.410 0.000 1.428 123 H HN 0.666 nan 8.280 nan 0.000 0.483 124 S N 1.786 117.516 115.700 0.049 0.000 2.599 124 S HA 0.478 4.970 4.470 0.037 0.000 0.287 124 S C -0.598 174.017 174.600 0.026 0.000 1.105 124 S CA -0.839 57.368 58.200 0.011 0.000 0.899 124 S CB 2.048 65.306 63.200 0.097 0.000 1.100 124 S HN 0.644 nan 8.310 nan 0.000 0.482 125 c N 2.557 121.154 118.600 -0.004 0.000 2.381 125 c HA 0.763 5.356 4.570 0.037 0.000 0.328 125 c C -0.388 173.738 174.090 0.060 0.000 1.190 125 c CA 0.031 56.376 56.329 0.027 0.000 1.369 125 c CB 0.049 42.567 42.510 0.012 0.000 2.029 125 c HN 0.968 nan 8.230 nan 0.000 0.448 126 T N 5.727 120.329 114.554 0.080 0.000 2.771 126 T HA 0.481 4.854 4.350 0.037 0.000 0.281 126 T C -0.669 174.102 174.700 0.117 0.000 0.982 126 T CA -0.034 62.121 62.100 0.091 0.000 0.978 126 T CB 0.412 69.312 68.868 0.053 0.000 0.930 126 T HN 0.736 nan 8.240 nan 0.000 0.447 127 H N 2.938 122.007 119.070 -0.001 0.000 2.572 127 H HA 0.316 4.894 4.556 0.038 0.000 0.359 127 H C -2.559 172.818 175.328 0.081 0.000 1.134 127 H CA -2.252 53.809 56.048 0.022 0.000 1.187 127 H CB 2.357 32.120 29.762 0.002 0.000 1.597 127 H HN 0.304 nan 8.280 nan 0.000 0.524 128 P HA 0.080 nan 4.420 nan 0.000 0.276 128 P C -1.063 176.402 177.300 0.275 0.000 1.264 128 P CA 0.186 63.383 63.100 0.162 0.000 0.769 128 P CB -0.195 31.557 31.700 0.088 0.000 0.840 129 F N 3.268 123.279 119.950 0.101 0.000 2.617 129 F HA 0.298 4.848 4.527 0.038 0.000 0.325 129 F C -0.574 175.308 175.800 0.135 0.000 1.179 129 F CA -1.100 56.968 58.000 0.113 0.000 0.965 129 F CB 1.174 40.223 39.000 0.081 0.000 1.232 129 F HN 0.275 nan 8.300 nan 0.000 0.461 130 H N 4.712 123.502 119.070 -0.468 0.000 3.015 130 H HA 0.238 4.816 4.556 0.037 0.000 0.268 130 H C -1.250 173.738 175.328 -0.567 0.000 1.113 130 H CA 0.463 56.285 56.048 -0.377 0.000 1.479 130 H CB 0.033 29.643 29.762 -0.253 0.000 1.493 130 H HN 0.647 nan 8.280 nan 0.000 0.486 131 H N 3.960 122.610 119.070 -0.701 0.000 2.638 131 H HA 0.302 4.880 4.556 0.037 0.000 0.317 131 H C -1.230 173.833 175.328 -0.442 0.000 1.006 131 H CA -0.746 55.035 56.048 -0.445 0.000 1.222 131 H CB 0.661 30.414 29.762 -0.015 0.000 1.419 131 H HN 0.680 nan 8.280 nan 0.000 0.489 132 D N 6.702 126.637 120.400 -0.776 0.000 2.584 132 D HA 0.156 4.818 4.640 0.037 0.000 0.238 132 D C -2.710 173.321 176.300 -0.449 0.000 1.302 132 D CA -1.255 52.408 54.000 -0.561 0.000 0.884 132 D CB 1.031 41.586 40.800 -0.409 0.000 1.456 132 D HN 0.394 nan 8.370 nan 0.000 0.528 133 P HA 0.302 nan 4.420 nan 0.000 0.271 133 P C -2.295 174.891 177.300 -0.190 0.000 1.216 133 P CA -0.883 62.047 63.100 -0.283 0.000 0.771 133 P CB 0.076 31.642 31.700 -0.224 0.000 0.864 134 P HA 0.056 nan 4.420 nan 0.000 0.272 134 P C -0.222 177.023 177.300 -0.091 0.000 1.223 134 P CA -0.292 62.754 63.100 -0.090 0.000 0.784 134 P CB 0.614 32.288 31.700 -0.043 0.000 0.923 135 V N 3.455 123.322 119.914 -0.077 0.000 2.572 135 V HA 0.053 4.196 4.120 0.037 0.000 0.291 135 V C 0.247 176.340 176.094 -0.003 0.000 1.039 135 V CA -0.333 61.927 62.300 -0.067 0.000 1.055 135 V CB -0.226 31.576 31.823 -0.035 0.000 0.969 135 V HN 0.278 nan 8.190 nan 0.000 0.482 136 I N 7.943 128.505 120.570 -0.014 0.000 2.301 136 I HA 0.554 4.746 4.170 0.037 0.000 0.292 136 I C 0.929 177.111 176.117 0.108 0.000 1.046 136 I CA 1.350 62.675 61.300 0.042 0.000 1.282 136 I CB -0.126 37.898 38.000 0.040 0.000 1.409 136 I HN 1.013 nan 8.210 nan 0.000 0.484 137 G N 7.737 116.588 108.800 0.084 0.000 2.475 137 G HA2 -0.227 3.756 3.960 0.037 0.000 0.223 137 G HA3 -0.227 3.756 3.960 0.037 0.000 0.223 137 G C 0.404 175.358 174.900 0.090 0.000 1.201 137 G CA -0.448 44.699 45.100 0.078 0.000 0.962 137 G HN 0.552 nan 8.290 nan 0.000 0.586 138 R N 0.740 121.282 120.500 0.070 0.000 2.600 138 R HA 0.347 4.709 4.340 0.037 0.000 0.392 138 R C -0.303 176.042 176.300 0.074 0.000 1.032 138 R CA 0.053 56.155 56.100 0.004 0.000 1.139 138 R CB 0.929 31.143 30.300 -0.144 0.000 1.400 138 R HN 0.495 nan 8.270 nan 0.000 0.566 139 E N 0.836 121.191 120.200 0.259 0.000 2.246 139 E HA 0.222 4.594 4.350 0.037 0.000 0.266 139 E C -1.090 175.735 176.600 0.375 0.000 0.880 139 E CA -0.593 56.037 56.400 0.383 0.000 0.762 139 E CB 2.135 32.047 29.700 0.354 0.000 1.180 139 E HN -0.126 nan 8.360 nan 0.000 0.416 140 K N 3.819 124.401 120.400 0.304 0.000 2.142 140 K HA 0.185 4.527 4.320 0.037 0.000 0.250 140 K C -0.527 175.966 176.600 -0.178 0.000 1.148 140 K CA -0.238 56.006 56.287 -0.071 0.000 1.040 140 K CB -0.305 32.052 32.500 -0.238 0.000 1.569 140 K HN 0.298 nan 8.250 nan 0.000 0.361 141 F N -1.859 117.865 119.950 -0.377 0.000 2.380 141 F HA 0.380 4.929 4.527 0.037 0.000 0.321 141 F C 1.022 176.583 175.800 -0.398 0.000 1.103 141 F CA -0.639 57.042 58.000 -0.531 0.000 1.067 141 F CB 0.578 39.217 39.000 -0.602 0.000 1.265 141 F HN 0.240 nan 8.300 nan 0.000 0.517 142 H N -0.395 118.686 119.070 0.018 0.000 2.355 142 H HA 0.196 4.774 4.556 0.037 0.000 0.312 142 H C 0.510 175.878 175.328 0.066 0.000 1.051 142 H CA 1.167 57.211 56.048 -0.007 0.000 1.389 142 H CB -0.260 29.515 29.762 0.023 0.000 1.455 142 H HN 0.633 nan 8.280 nan 0.000 0.575 143 S N 2.040 117.917 115.700 0.296 0.000 2.525 143 S HA 0.342 4.834 4.470 0.037 0.000 0.290 143 S C -0.076 174.697 174.600 0.289 0.000 1.152 143 S CA -1.212 57.122 58.200 0.223 0.000 1.072 143 S CB 1.764 65.048 63.200 0.141 0.000 1.027 143 S HN 0.430 nan 8.310 nan 0.000 0.500 144 R N 1.789 122.430 120.500 0.235 0.000 2.401 144 R HA 0.457 4.819 4.340 0.037 0.000 0.299 144 R C -2.505 173.813 176.300 0.030 0.000 1.064 144 R CA -1.106 55.109 56.100 0.193 0.000 1.000 144 R CB -0.764 29.651 30.300 0.190 0.000 0.973 144 R HN 0.434 nan 8.270 nan 0.000 0.438 145 P HA 0.159 nan 4.420 nan 0.000 0.281 145 P C -0.190 177.088 177.300 -0.037 0.000 1.264 145 P CA -0.667 62.387 63.100 -0.077 0.000 0.824 145 P CB 1.199 32.803 31.700 -0.160 0.000 1.092 146 Q N -0.779 119.024 119.800 0.004 0.000 2.020 146 Q HA -0.079 4.283 4.340 0.037 0.000 0.198 146 Q C 0.895 176.929 176.000 0.056 0.000 0.974 146 Q CA 1.178 57.000 55.803 0.031 0.000 0.829 146 Q CB -0.042 28.723 28.738 0.046 0.000 0.894 146 Q HN 0.590 nan 8.270 nan 0.000 0.433 147 H N -0.786 118.265 119.070 -0.033 0.000 2.472 147 H HA 0.544 5.122 4.556 0.037 0.000 0.338 147 H C -0.663 174.632 175.328 -0.054 0.000 1.133 147 H CA 0.260 56.288 56.048 -0.032 0.000 1.216 147 H CB 1.410 31.160 29.762 -0.020 0.000 1.497 147 H HN 0.279 nan 8.280 nan 0.000 0.500 148 G N 3.353 111.723 108.800 -0.718 0.000 2.320 148 G HA2 0.060 4.043 3.960 0.037 0.000 0.296 148 G HA3 0.060 4.043 3.960 0.037 0.000 0.296 148 G C -1.567 173.123 174.900 -0.351 0.000 1.306 148 G CA -0.986 43.761 45.100 -0.588 0.000 0.836 148 G HN 0.603 nan 8.290 nan 0.000 0.517 149 K N 0.704 120.965 120.400 -0.232 0.000 2.368 149 K HA 0.222 4.564 4.320 0.037 0.000 0.282 149 K C -0.221 176.326 176.600 -0.089 0.000 1.035 149 K CA 0.047 56.257 56.287 -0.127 0.000 0.973 149 K CB 0.375 32.817 32.500 -0.096 0.000 0.957 149 K HN 0.438 nan 8.250 nan 0.000 0.474 150 E N 4.841 125.008 120.200 -0.055 0.000 2.070 150 E HA 0.118 4.490 4.350 0.037 0.000 0.282 150 E C -0.673 175.914 176.600 -0.023 0.000 1.104 150 E CA -0.141 56.239 56.400 -0.033 0.000 0.876 150 E CB 0.687 30.376 29.700 -0.019 0.000 1.055 150 E HN 0.377 nan 8.360 nan 0.000 0.401 151 L N 5.506 126.719 121.223 -0.016 0.000 2.346 151 L HA 0.436 4.798 4.340 0.037 0.000 0.274 151 L C -2.137 174.730 176.870 -0.004 0.000 1.007 151 L CA -2.420 52.415 54.840 -0.008 0.000 0.818 151 L CB 1.844 43.903 42.059 -0.000 0.000 1.284 151 L HN 0.330 nan 8.230 nan 0.000 0.424 152 P HA 0.121 nan 4.420 nan 0.000 0.271 152 P C -1.078 176.217 177.300 -0.009 0.000 1.220 152 P CA -0.330 62.764 63.100 -0.009 0.000 0.768 152 P CB 0.696 32.389 31.700 -0.011 0.000 0.848 153 c N 0.945 119.537 118.600 -0.014 0.000 3.173 153 c HA 0.829 5.422 4.570 0.037 0.000 0.310 153 c C -0.099 173.967 174.090 -0.039 0.000 1.306 153 c CA -0.791 55.526 56.329 -0.020 0.000 1.426 153 c CB 1.461 43.966 42.510 -0.009 0.000 1.800 153 c HN 0.620 nan 8.230 nan 0.000 0.470 154 S N 1.125 116.788 115.700 -0.062 0.000 2.537 154 S HA 0.872 5.365 4.470 0.037 0.000 0.301 154 S C -0.559 173.951 174.600 -0.151 0.000 1.092 154 S CA -0.286 57.851 58.200 -0.106 0.000 1.048 154 S CB 1.723 64.847 63.200 -0.126 0.000 1.053 154 S HN 1.384 nan 8.310 nan 0.000 0.501 155 T N 0.509 114.946 114.554 -0.195 0.000 2.792 155 T HA 0.535 4.908 4.350 0.037 0.000 0.303 155 T C -2.075 172.456 174.700 -0.283 0.000 1.310 155 T CA -0.563 61.407 62.100 -0.215 0.000 1.007 155 T CB 0.714 69.543 68.868 -0.064 0.000 1.335 155 T HN 0.556 nan 8.240 nan 0.000 0.504 156 Y N 2.112 122.422 120.300 0.016 0.000 2.404 156 Y HA 0.429 5.001 4.550 0.037 0.000 0.344 156 Y C 0.775 176.706 175.900 0.053 0.000 0.970 156 Y CA -0.892 57.231 58.100 0.039 0.000 1.180 156 Y CB 0.527 39.006 38.460 0.032 0.000 1.138 156 Y HN 0.434 nan 8.280 nan 0.000 0.510 157 V N 2.013 122.044 119.914 0.194 0.000 2.694 157 V HA -0.045 4.098 4.120 0.037 0.000 0.306 157 V C 0.883 177.133 176.094 0.259 0.000 1.054 157 V CA -0.684 61.712 62.300 0.159 0.000 1.161 157 V CB 0.916 32.799 31.823 0.100 0.000 0.916 157 V HN 0.815 nan 8.190 nan 0.000 0.490 158 Q N 2.844 122.752 119.800 0.180 0.000 2.500 158 Q HA -0.016 4.346 4.340 0.037 0.000 0.213 158 Q C 1.189 177.365 176.000 0.293 0.000 0.974 158 Q CA 0.842 56.771 55.803 0.209 0.000 0.918 158 Q CB -0.819 27.968 28.738 0.083 0.000 0.980 158 Q HN 1.047 nan 8.270 nan 0.000 0.505 159 S N 0.492 116.312 115.700 0.201 0.000 2.537 159 S HA 0.070 4.562 4.470 0.037 0.000 0.286 159 S C 0.991 175.608 174.600 0.029 0.000 1.299 159 S CA -0.089 58.169 58.200 0.097 0.000 1.067 159 S CB 1.111 64.336 63.200 0.042 0.000 0.864 159 S HN 0.121 nan 8.310 nan 0.000 0.494 160 T N 3.036 117.587 114.554 -0.006 0.000 2.746 160 T HA 0.045 4.418 4.350 0.037 0.000 0.267 160 T C 1.184 175.803 174.700 -0.136 0.000 1.039 160 T CA 1.197 63.247 62.100 -0.083 0.000 1.142 160 T CB -0.710 68.145 68.868 -0.022 0.000 0.866 160 T HN 1.055 nan 8.240 nan 0.000 0.444 161 A N 1.228 124.000 122.820 -0.081 0.000 2.587 161 A HA 0.449 4.791 4.320 0.037 0.000 0.235 161 A C 0.457 177.977 177.584 -0.108 0.000 1.044 161 A CA 0.198 52.194 52.037 -0.068 0.000 0.754 161 A CB -0.171 18.801 19.000 -0.047 0.000 0.968 161 A HN 0.528 nan 8.150 nan 0.000 0.509 162 A N 3.423 126.197 122.820 -0.076 0.000 2.316 162 A HA 0.688 5.030 4.320 0.037 0.000 0.324 162 A C 0.351 177.815 177.584 -0.200 0.000 1.375 162 A CA 0.227 52.207 52.037 -0.096 0.000 0.882 162 A CB 0.189 19.189 19.000 0.001 0.000 1.152 162 A HN 1.646 nan 8.150 nan 0.000 0.512 163 T N -1.431 112.929 114.554 -0.324 0.000 2.812 163 T HA 0.754 5.127 4.350 0.037 0.000 0.294 163 T C 0.843 175.296 174.700 -0.411 0.000 1.159 163 T CA 0.525 62.294 62.100 -0.552 0.000 1.008 163 T CB 1.057 69.756 68.868 -0.281 0.000 1.289 163 T HN 2.141 nan 8.240 nan 0.000 0.514 164 T N -0.963 113.391 114.554 -0.334 0.000 13.467 164 T HA -0.321 4.051 4.350 0.037 0.000 0.419 164 T C 0.382 175.109 174.700 0.046 0.000 1.441 164 T CA 1.551 63.603 62.100 -0.079 0.000 2.354 164 T CB -2.593 66.245 68.868 -0.050 0.000 2.797 164 T HN 1.004 nan 8.240 nan 0.000 0.557 165 E N 4.081 124.295 120.200 0.024 0.000 2.398 165 E HA 0.466 4.838 4.350 0.037 0.000 0.263 165 E C 0.554 177.238 176.600 0.139 0.000 1.046 165 E CA 0.341 56.773 56.400 0.054 0.000 0.908 165 E CB 0.387 30.077 29.700 -0.017 0.000 0.963 165 E HN 0.847 nan 8.360 nan 0.000 0.431 166 E N 1.725 121.981 120.200 0.094 0.000 2.433 166 E HA 0.600 4.973 4.350 0.037 0.000 0.278 166 E C -0.916 175.721 176.600 0.061 0.000 0.976 166 E CA -0.867 55.577 56.400 0.073 0.000 0.793 166 E CB 1.257 30.964 29.700 0.013 0.000 1.311 166 E HN 0.463 nan 8.360 nan 0.000 0.460 167 I N -2.347 118.264 120.570 0.067 0.000 2.828 167 I HA 0.563 4.755 4.170 0.037 0.000 0.302 167 I C -0.718 175.425 176.117 0.043 0.000 1.101 167 I CA -1.118 60.263 61.300 0.135 0.000 1.031 167 I CB 2.313 40.460 38.000 0.246 0.000 1.231 167 I HN 0.456 nan 8.210 nan 0.000 0.427 168 E N 3.320 123.535 120.200 0.025 0.000 2.283 168 E HA 0.504 4.876 4.350 0.037 0.000 0.278 168 E C -0.806 175.623 176.600 -0.285 0.000 1.027 168 E CA -0.664 55.646 56.400 -0.150 0.000 0.843 168 E CB 2.176 31.784 29.700 -0.153 0.000 1.062 168 E HN 0.566 nan 8.360 nan 0.000 0.401 169 V N 0.602 120.241 119.914 -0.460 0.000 2.914 169 V HA 0.735 4.877 4.120 0.037 0.000 0.314 169 V C -0.874 174.782 176.094 -0.729 0.000 1.084 169 V CA -0.865 61.033 62.300 -0.670 0.000 0.963 169 V CB 1.685 33.066 31.823 -0.735 0.000 1.025 169 V HN 0.896 nan 8.190 nan 0.000 0.432 170 H N 0.869 119.660 119.070 -0.466 0.000 2.981 170 H HA 0.693 5.272 4.556 0.038 0.000 0.327 170 H C -0.847 174.532 175.328 0.086 0.000 1.342 170 H CA -1.297 54.634 56.048 -0.196 0.000 1.123 170 H CB 1.043 30.730 29.762 -0.125 0.000 1.851 170 H HN 0.732 nan 8.280 nan 0.000 0.531 171 M N 1.838 121.723 119.600 0.476 0.000 2.248 171 M HA 0.226 4.728 4.480 0.037 0.000 0.345 171 M C -2.198 174.271 176.300 0.282 0.000 1.243 171 M CA -1.162 54.361 55.300 0.372 0.000 1.090 171 M CB 0.278 33.069 32.600 0.318 0.000 1.683 171 M HN 0.496 nan 8.290 nan 0.000 0.450 172 P HA 0.221 nan 4.420 nan 0.000 0.274 172 P C -2.495 174.823 177.300 0.032 0.000 1.237 172 P CA -0.985 62.165 63.100 0.083 0.000 0.793 172 P CB -0.299 31.420 31.700 0.033 0.000 0.977 173 P HA 0.099 nan 4.420 nan 0.000 0.277 173 P C -0.754 176.530 177.300 -0.026 0.000 1.276 173 P CA -0.130 62.964 63.100 -0.009 0.000 0.788 173 P CB 0.396 32.094 31.700 -0.005 0.000 1.114 174 D N 0.219 120.610 120.400 -0.015 0.000 2.401 174 D HA 0.102 4.764 4.640 0.037 0.000 0.254 174 D C 0.018 176.317 176.300 -0.002 0.000 1.192 174 D CA 0.631 54.626 54.000 -0.010 0.000 0.885 174 D CB -0.375 40.441 40.800 0.026 0.000 1.147 174 D HN 0.159 nan 8.370 nan 0.000 0.478 175 T N 4.215 118.757 114.554 -0.020 0.000 2.723 175 T HA 0.313 4.685 4.350 0.037 0.000 0.297 175 T C -2.266 172.426 174.700 -0.013 0.000 0.925 175 T CA -1.421 60.645 62.100 -0.057 0.000 1.030 175 T CB 0.868 69.623 68.868 -0.188 0.000 0.905 175 T HN 0.093 nan 8.240 nan 0.000 0.502 176 P HA 0.349 nan 4.420 nan 0.000 0.271 176 P C -0.662 176.622 177.300 -0.028 0.000 1.216 176 P CA -0.185 62.884 63.100 -0.052 0.000 0.771 176 P CB 0.494 32.189 31.700 -0.009 0.000 0.864 177 D N 1.485 121.862 120.400 -0.038 0.000 2.613 177 D HA 0.153 4.815 4.640 0.037 0.000 0.230 177 D C 0.543 176.819 176.300 -0.040 0.000 1.365 177 D CA -0.476 53.530 54.000 0.011 0.000 0.976 177 D CB 0.994 41.860 40.800 0.109 0.000 1.415 177 D HN 0.041 nan 8.370 nan 0.000 0.589 178 R N 0.995 121.476 120.500 -0.031 0.000 2.276 178 R HA 0.002 4.364 4.340 0.037 0.000 0.203 178 R C 1.567 177.852 176.300 -0.025 0.000 1.017 178 R CA 1.236 57.316 56.100 -0.032 0.000 1.010 178 R CB 0.072 30.365 30.300 -0.013 0.000 0.900 178 R HN 0.536 nan 8.270 nan 0.000 0.469 179 T N -1.304 113.238 114.554 -0.020 0.000 3.035 179 T HA -0.003 4.369 4.350 0.037 0.000 0.268 179 T C 1.863 176.538 174.700 -0.042 0.000 1.109 179 T CA 0.564 62.649 62.100 -0.025 0.000 1.119 179 T CB -0.129 68.728 68.868 -0.018 0.000 0.900 179 T HN 0.121 nan 8.240 nan 0.000 0.503 180 L N -0.006 121.186 121.223 -0.052 0.000 2.201 180 L HA 0.208 4.570 4.340 0.037 0.000 0.212 180 L C 1.280 178.111 176.870 -0.065 0.000 1.105 180 L CA 0.661 55.462 54.840 -0.065 0.000 0.775 180 L CB -0.526 41.492 42.059 -0.068 0.000 0.913 180 L HN 0.360 nan 8.230 nan 0.000 0.440 181 M N -0.533 119.035 119.600 -0.054 0.000 2.300 181 M HA 0.427 4.929 4.480 0.037 0.000 0.348 181 M C -0.142 176.135 176.300 -0.038 0.000 1.151 181 M CA -0.178 55.092 55.300 -0.051 0.000 1.046 181 M CB 1.717 34.293 32.600 -0.039 0.000 1.647 181 M HN -0.020 nan 8.290 nan 0.000 0.451 182 S N 1.425 117.102 115.700 -0.039 0.000 2.651 182 S HA 0.546 5.038 4.470 0.037 0.000 0.279 182 S C -1.272 173.312 174.600 -0.027 0.000 1.148 182 S CA -1.131 57.051 58.200 -0.030 0.000 0.837 182 S CB 2.167 65.349 63.200 -0.031 0.000 1.138 182 S HN 0.677 nan 8.310 nan 0.000 0.478 183 Q N 1.635 121.423 119.800 -0.020 0.000 2.347 183 Q HA 0.347 4.709 4.340 0.037 0.000 0.262 183 Q C -0.952 175.038 176.000 -0.016 0.000 0.980 183 Q CA -0.198 55.595 55.803 -0.016 0.000 0.867 183 Q CB 1.631 30.363 28.738 -0.010 0.000 1.242 183 Q HN 0.839 nan 8.270 nan 0.000 0.453 184 Q N 0.325 120.115 119.800 -0.018 0.000 2.695 184 Q HA 0.458 4.820 4.340 0.037 0.000 0.246 184 Q C -0.647 175.345 176.000 -0.013 0.000 0.961 184 Q CA -0.371 55.422 55.803 -0.017 0.000 0.708 184 Q CB 1.156 29.882 28.738 -0.020 0.000 1.282 184 Q HN 0.283 nan 8.270 nan 0.000 0.482 185 S N 1.658 117.352 115.700 -0.010 0.000 2.456 185 S HA 0.152 4.644 4.470 0.037 0.000 0.224 185 S C 1.135 175.731 174.600 -0.007 0.000 1.035 185 S CA 0.726 58.921 58.200 -0.008 0.000 0.940 185 S CB 0.466 63.662 63.200 -0.006 0.000 0.799 185 S HN 0.788 nan 8.310 nan 0.000 0.508 186 G N 1.839 110.636 108.800 -0.005 0.000 4.100 186 G HA2 0.310 4.292 3.960 0.037 0.000 0.294 186 G HA3 0.310 4.292 3.960 0.037 0.000 0.294 186 G C -0.186 174.712 174.900 -0.003 0.000 1.040 186 G CA -0.417 44.681 45.100 -0.003 0.000 0.829 186 G HN 0.171 nan 8.290 nan 0.000 0.505 187 N N -0.550 118.146 118.700 -0.006 0.000 3.002 187 N HA 0.531 5.294 4.740 0.037 0.000 0.331 187 N C -1.036 174.467 175.510 -0.013 0.000 1.384 187 N CA -0.503 52.542 53.050 -0.007 0.000 0.780 187 N CB 1.895 40.377 38.487 -0.009 0.000 1.492 187 N HN -0.176 nan 8.380 nan 0.000 0.608 188 V N 0.993 120.896 119.914 -0.018 0.000 2.370 188 V HA 0.290 4.432 4.120 0.037 0.000 0.283 188 V C -0.075 175.984 176.094 -0.058 0.000 1.023 188 V CA -0.559 61.722 62.300 -0.031 0.000 0.857 188 V CB 1.036 32.847 31.823 -0.021 0.000 0.985 188 V HN 0.567 nan 8.190 nan 0.000 0.443 189 K N 5.524 125.886 120.400 -0.064 0.000 2.307 189 K HA 0.644 4.987 4.320 0.037 0.000 0.263 189 K C -1.197 175.340 176.600 -0.104 0.000 0.973 189 K CA -0.225 56.014 56.287 -0.081 0.000 0.846 189 K CB 1.058 33.523 32.500 -0.058 0.000 1.100 189 K HN 0.587 nan 8.250 nan 0.000 0.438 190 I N 4.079 124.557 120.570 -0.154 0.000 2.328 190 I HA 0.232 4.424 4.170 0.037 0.000 0.287 190 I C -0.438 175.598 176.117 -0.135 0.000 1.012 190 I CA -0.482 60.714 61.300 -0.174 0.000 1.195 190 I CB 1.934 39.747 38.000 -0.313 0.000 1.350 190 I HN 0.545 nan 8.210 nan 0.000 0.464 191 T N 5.678 120.174 114.554 -0.097 0.000 2.738 191 T HA 0.131 4.503 4.350 0.037 0.000 0.298 191 T C 1.234 175.890 174.700 -0.072 0.000 0.962 191 T CA -0.376 61.678 62.100 -0.076 0.000 0.972 191 T CB 1.780 70.610 68.868 -0.063 0.000 0.928 191 T HN 0.339 nan 8.240 nan 0.000 0.474 192 V N 3.247 123.124 119.914 -0.062 0.000 2.407 192 V HA -0.144 3.998 4.120 0.037 0.000 0.248 192 V C 1.142 177.206 176.094 -0.051 0.000 1.055 192 V CA 1.265 63.537 62.300 -0.046 0.000 1.049 192 V CB -0.652 31.156 31.823 -0.025 0.000 0.662 192 V HN 1.044 nan 8.190 nan 0.000 0.455 193 N N -0.151 118.519 118.700 -0.050 0.000 2.727 193 N HA -0.207 4.555 4.740 0.037 0.000 0.249 193 N C 0.850 176.334 175.510 -0.043 0.000 1.048 193 N CA 1.121 54.140 53.050 -0.052 0.000 0.714 193 N CB -1.512 36.932 38.487 -0.072 0.000 0.959 193 N HN 0.888 nan 8.380 nan 0.000 0.544 194 G N -0.519 108.264 108.800 -0.029 0.000 2.221 194 G HA2 -0.322 3.660 3.960 0.037 0.000 0.265 194 G HA3 -0.322 3.660 3.960 0.037 0.000 0.265 194 G C -0.093 174.798 174.900 -0.015 0.000 1.041 194 G CA 0.928 46.017 45.100 -0.019 0.000 0.807 194 G HN 0.613 nan 8.290 nan 0.000 0.502 195 Q N -1.075 118.715 119.800 -0.016 0.000 2.496 195 Q HA 0.641 5.003 4.340 0.037 0.000 0.286 195 Q C -0.569 175.438 176.000 0.012 0.000 1.103 195 Q CA -0.747 55.051 55.803 -0.007 0.000 0.813 195 Q CB 1.680 30.401 28.738 -0.028 0.000 1.444 195 Q HN 0.159 nan 8.270 nan 0.000 0.443 196 T N 1.224 115.793 114.554 0.026 0.000 2.762 196 T HA 0.366 4.738 4.350 0.037 0.000 0.303 196 T C -0.558 174.171 174.700 0.048 0.000 0.977 196 T CA -0.370 61.760 62.100 0.049 0.000 0.961 196 T CB 0.224 69.136 68.868 0.073 0.000 0.944 196 T HN 0.186 nan 8.240 nan 0.000 0.481 197 V N 4.425 124.381 119.914 0.069 0.000 2.435 197 V HA 0.462 4.605 4.120 0.037 0.000 0.290 197 V C 0.433 176.616 176.094 0.149 0.000 1.030 197 V CA -0.994 61.358 62.300 0.087 0.000 0.881 197 V CB 1.583 33.444 31.823 0.063 0.000 0.983 197 V HN 0.688 nan 8.190 nan 0.000 0.445 198 R N 4.113 124.685 120.500 0.120 0.000 2.207 198 R HA 0.483 4.845 4.340 0.037 0.000 0.334 198 R C -1.369 175.028 176.300 0.163 0.000 1.013 198 R CA -0.446 55.718 56.100 0.106 0.000 0.858 198 R CB 0.791 31.133 30.300 0.070 0.000 1.094 198 R HN 0.795 nan 8.270 nan 0.000 0.457 199 Y N 0.931 121.258 120.300 0.046 0.000 2.485 199 Y HA 0.606 5.178 4.550 0.037 0.000 0.345 199 Y C -1.359 174.584 175.900 0.072 0.000 0.998 199 Y CA -1.202 56.929 58.100 0.052 0.000 1.059 199 Y CB 1.627 40.100 38.460 0.021 0.000 1.234 199 Y HN 0.297 nan 8.280 nan 0.000 0.461 200 K N 3.808 124.320 120.400 0.186 0.000 2.565 200 K HA 0.644 4.986 4.320 0.037 0.000 0.249 200 K C -1.855 174.840 176.600 0.159 0.000 0.958 200 K CA -0.489 55.856 56.287 0.097 0.000 0.806 200 K CB 1.904 34.442 32.500 0.063 0.000 1.194 200 K HN 0.862 nan 8.250 nan 0.000 0.434 201 c N 1.504 120.184 118.600 0.133 0.000 2.493 201 c HA 0.306 4.898 4.570 0.037 0.000 0.326 201 c C 0.817 174.948 174.090 0.069 0.000 1.200 201 c CA -0.871 55.529 56.329 0.117 0.000 1.739 201 c CB 0.964 43.558 42.510 0.140 0.000 2.300 201 c HN 0.845 nan 8.230 nan 0.000 0.500 202 N N 0.849 119.583 118.700 0.056 0.000 2.843 202 N HA 0.282 5.045 4.740 0.037 0.000 0.284 202 N C -0.831 174.698 175.510 0.033 0.000 1.274 202 N CA 0.188 53.260 53.050 0.036 0.000 1.045 202 N CB -0.221 38.284 38.487 0.030 0.000 1.370 202 N HN 0.671 nan 8.380 nan 0.000 0.525 203 c N -1.568 117.055 118.600 0.039 0.000 3.080 203 c HA 0.799 5.391 4.570 0.037 0.000 0.307 203 c C 1.096 175.206 174.090 0.033 0.000 1.311 203 c CA -1.091 55.259 56.329 0.035 0.000 1.533 203 c CB 1.093 43.626 42.510 0.039 0.000 1.970 203 c HN 0.443 nan 8.230 nan 0.000 0.467 204 G N -0.146 108.670 108.800 0.027 0.000 2.621 204 G HA2 0.509 4.491 3.960 0.037 0.000 0.271 204 G HA3 0.509 4.491 3.960 0.037 0.000 0.271 204 G C 0.843 175.761 174.900 0.031 0.000 1.236 204 G CA 0.744 45.858 45.100 0.024 0.000 0.958 204 G HN 1.985 nan 8.290 nan 0.000 0.512 205 G N -0.767 108.049 108.800 0.027 0.000 3.487 205 G HA2 -0.201 3.781 3.960 0.037 0.000 0.295 205 G HA3 -0.201 3.781 3.960 0.037 0.000 0.295 205 G C 0.423 175.346 174.900 0.039 0.000 1.454 205 G CA 0.661 45.779 45.100 0.031 0.000 1.039 205 G HN 1.623 nan 8.290 nan 0.000 0.624 206 S N 2.409 118.147 115.700 0.063 0.000 2.498 206 S HA 0.629 5.121 4.470 0.037 0.000 0.317 206 S C 0.437 175.114 174.600 0.130 0.000 1.090 206 S CA 0.046 58.298 58.200 0.087 0.000 1.089 206 S CB 1.226 64.497 63.200 0.119 0.000 0.997 206 S HN 1.037 nan 8.310 nan 0.000 0.470 207 N N 1.165 119.896 118.700 0.051 0.000 2.193 207 N HA 0.078 4.840 4.740 0.037 0.000 0.236 207 N C -0.910 174.471 175.510 -0.215 0.000 1.347 207 N CA -0.358 52.701 53.050 0.014 0.000 0.812 207 N CB 0.686 39.197 38.487 0.040 0.000 1.297 207 N HN 0.345 nan 8.380 nan 0.000 0.499 208 E N 0.880 120.900 120.200 -0.299 0.000 2.264 208 E HA 0.692 5.065 4.350 0.037 0.000 0.260 208 E C 0.457 176.731 176.600 -0.543 0.000 0.961 208 E CA -0.147 56.047 56.400 -0.344 0.000 0.834 208 E CB 2.029 31.634 29.700 -0.157 0.000 1.230 208 E HN 0.332 nan 8.360 nan 0.000 0.412 209 G N -0.188 108.400 108.800 -0.354 0.000 2.662 209 G HA2 -0.014 3.968 3.960 0.037 0.000 0.686 209 G HA3 -0.014 3.968 3.960 0.037 0.000 0.686 209 G C -0.758 174.008 174.900 -0.223 0.000 1.271 209 G CA -0.525 44.433 45.100 -0.237 0.000 0.816 209 G HN 0.809 nan 8.290 nan 0.000 0.608 210 L N -0.484 120.734 121.223 -0.008 0.000 3.386 210 L HA 0.014 4.376 4.340 0.037 0.000 0.686 210 L C 0.890 177.811 176.870 0.084 0.000 1.220 210 L CA 2.371 57.240 54.840 0.048 0.000 1.165 210 L CB -1.177 40.900 42.059 0.030 0.000 1.730 210 L HN 2.169 nan 8.230 nan 0.000 0.889 211 T N -2.864 111.776 114.554 0.144 0.000 2.893 211 T HA 0.734 5.106 4.350 0.037 0.000 0.293 211 T C 0.736 175.492 174.700 0.093 0.000 1.027 211 T CA -0.110 62.076 62.100 0.143 0.000 0.988 211 T CB 1.731 70.740 68.868 0.236 0.000 1.043 211 T HN 0.184 nan 8.240 nan 0.000 0.461 212 T N 0.643 115.235 114.554 0.064 0.000 3.069 212 T HA 0.259 4.631 4.350 0.037 0.000 0.252 212 T C 0.897 175.613 174.700 0.025 0.000 1.053 212 T CA 0.136 62.261 62.100 0.041 0.000 0.964 212 T CB -0.086 68.803 68.868 0.035 0.000 1.005 212 T HN 0.975 nan 8.240 nan 0.000 0.532 213 T N -0.612 113.958 114.554 0.027 0.000 2.916 213 T HA 0.564 4.936 4.350 0.037 0.000 0.292 213 T C -1.330 173.364 174.700 -0.009 0.000 1.064 213 T CA -0.970 61.134 62.100 0.008 0.000 1.011 213 T CB 1.612 70.487 68.868 0.012 0.000 1.152 213 T HN -0.237 nan 8.240 nan 0.000 0.510 214 D N 1.682 122.064 120.400 -0.029 0.000 2.424 214 D HA 0.342 5.004 4.640 0.037 0.000 0.244 214 D C -0.050 176.206 176.300 -0.073 0.000 1.134 214 D CA 0.288 54.253 54.000 -0.059 0.000 0.881 214 D CB 0.538 41.307 40.800 -0.052 0.000 1.191 214 D HN 0.284 nan 8.370 nan 0.000 0.445 215 K N 0.941 121.256 120.400 -0.140 0.000 2.375 215 K HA 0.598 4.941 4.320 0.037 0.000 0.249 215 K C -1.183 175.310 176.600 -0.178 0.000 0.942 215 K CA -0.958 55.229 56.287 -0.168 0.000 0.806 215 K CB 2.843 35.171 32.500 -0.287 0.000 1.227 215 K HN 0.182 nan 8.250 nan 0.000 0.430 216 V N 4.082 123.929 119.914 -0.110 0.000 2.540 216 V HA 0.469 4.611 4.120 0.037 0.000 0.302 216 V C -1.175 174.887 176.094 -0.053 0.000 1.035 216 V CA -0.879 61.372 62.300 -0.082 0.000 0.873 216 V CB 1.448 33.241 31.823 -0.051 0.000 0.992 216 V HN 0.510 nan 8.190 nan 0.000 0.428 217 I N 5.782 126.325 120.570 -0.045 0.000 2.405 217 I HA 0.430 4.622 4.170 0.037 0.000 0.280 217 I C 0.030 176.147 176.117 -0.001 0.000 1.027 217 I CA -0.521 60.776 61.300 -0.005 0.000 1.161 217 I CB 0.746 38.756 38.000 0.017 0.000 1.300 217 I HN 0.585 nan 8.210 nan 0.000 0.463 218 N N 5.906 124.608 118.700 0.005 0.000 2.530 218 N HA 0.201 4.963 4.740 0.037 0.000 0.273 218 N C 0.249 175.764 175.510 0.009 0.000 1.173 218 N CA 0.009 53.061 53.050 0.004 0.000 0.967 218 N CB 0.273 38.762 38.487 0.004 0.000 1.109 218 N HN 0.359 nan 8.380 nan 0.000 0.453 219 N N -0.256 118.448 118.700 0.007 0.000 2.727 219 N HA -0.201 4.561 4.740 0.037 0.000 0.251 219 N C -1.523 173.995 175.510 0.013 0.000 1.040 219 N CA 0.500 53.555 53.050 0.009 0.000 0.712 219 N CB -1.273 37.219 38.487 0.009 0.000 0.912 219 N HN 0.389 nan 8.380 nan 0.000 0.545 220 c N 0.283 118.891 118.600 0.012 0.000 2.888 220 c HA 0.480 5.073 4.570 0.037 0.000 0.308 220 c C 0.081 174.179 174.090 0.014 0.000 1.213 220 c CA -0.960 55.380 56.329 0.017 0.000 1.461 220 c CB 2.002 44.527 42.510 0.025 0.000 1.934 220 c HN 0.396 nan 8.230 nan 0.000 0.474 221 K N 2.527 122.938 120.400 0.017 0.000 2.110 221 K HA 0.413 4.755 4.320 0.037 0.000 0.263 221 K C 0.707 177.318 176.600 0.018 0.000 0.975 221 K CA -0.367 55.928 56.287 0.015 0.000 0.895 221 K CB 1.638 34.147 32.500 0.015 0.000 1.060 221 K HN 0.554 nan 8.250 nan 0.000 0.448 222 V N 3.132 123.054 119.914 0.013 0.000 2.490 222 V HA -0.228 3.914 4.120 0.037 0.000 0.250 222 V C 0.651 176.759 176.094 0.025 0.000 1.061 222 V CA 2.319 64.627 62.300 0.013 0.000 1.064 222 V CB -0.329 31.497 31.823 0.004 0.000 0.670 222 V HN 0.836 nan 8.190 nan 0.000 0.461 223 D N -1.077 119.338 120.400 0.026 0.000 2.224 223 D HA -0.138 4.524 4.640 0.037 0.000 0.205 223 D C 2.148 178.474 176.300 0.042 0.000 0.965 223 D CA 0.757 54.777 54.000 0.033 0.000 0.852 223 D CB -0.063 40.753 40.800 0.026 0.000 0.947 223 D HN 0.516 nan 8.370 nan 0.000 0.494 224 Q N -0.530 119.294 119.800 0.040 0.000 2.472 224 Q HA 0.073 4.435 4.340 0.037 0.000 0.208 224 Q C -0.107 175.933 176.000 0.067 0.000 0.958 224 Q CA 0.246 56.076 55.803 0.046 0.000 0.932 224 Q CB 0.384 29.145 28.738 0.037 0.000 1.007 224 Q HN 0.302 nan 8.270 nan 0.000 0.508 225 c N 0.113 118.760 118.600 0.077 0.000 2.470 225 c HA 0.462 5.054 4.570 0.037 0.000 0.341 225 c C -0.115 174.066 174.090 0.151 0.000 1.190 225 c CA -0.846 55.549 56.329 0.110 0.000 1.904 225 c CB 1.308 43.870 42.510 0.088 0.000 2.354 225 c HN 0.363 nan 8.230 nan 0.000 0.509 226 H N 0.595 119.707 119.070 0.069 0.000 2.689 226 H HA 0.647 5.225 4.556 0.037 0.000 0.346 226 H C -1.166 174.216 175.328 0.090 0.000 1.037 226 H CA -0.023 56.062 56.048 0.061 0.000 1.234 226 H CB 1.697 31.486 29.762 0.045 0.000 1.572 226 H HN 0.866 nan 8.280 nan 0.000 0.524 227 A N 3.392 125.994 122.820 -0.363 0.000 2.386 227 A HA 0.819 5.161 4.320 0.037 0.000 0.311 227 A C -1.299 176.117 177.584 -0.281 0.000 1.068 227 A CA -0.083 51.842 52.037 -0.186 0.000 0.743 227 A CB 1.438 20.395 19.000 -0.072 0.000 1.258 227 A HN 0.804 nan 8.150 nan 0.000 0.429 228 A N 1.324 124.088 122.820 -0.093 0.000 2.488 228 A HA 0.641 4.984 4.320 0.037 0.000 0.298 228 A C -1.038 176.566 177.584 0.034 0.000 1.044 228 A CA -0.418 51.601 52.037 -0.031 0.000 0.693 228 A CB 1.246 20.253 19.000 0.011 0.000 1.272 228 A HN 1.249 nan 8.150 nan 0.000 0.402 229 V N 2.747 122.703 119.914 0.071 0.000 2.432 229 V HA 0.461 4.603 4.120 0.037 0.000 0.271 229 V C 0.979 177.088 176.094 0.026 0.000 1.046 229 V CA 0.326 62.675 62.300 0.081 0.000 0.945 229 V CB 1.043 32.984 31.823 0.197 0.000 0.992 229 V HN 1.048 nan 8.190 nan 0.000 0.471 230 T N 1.328 115.864 114.554 -0.029 0.000 2.909 230 T HA 0.313 4.686 4.350 0.037 0.000 0.286 230 T C 0.528 175.104 174.700 -0.206 0.000 1.002 230 T CA -0.504 61.493 62.100 -0.172 0.000 1.074 230 T CB 1.821 70.569 68.868 -0.200 0.000 0.984 230 T HN 0.494 nan 8.240 nan 0.000 0.495 231 N N 0.618 119.130 118.700 -0.313 0.000 2.523 231 N HA 0.067 4.829 4.740 0.037 0.000 0.209 231 N C 0.896 176.335 175.510 -0.118 0.000 1.039 231 N CA 1.298 54.255 53.050 -0.155 0.000 1.002 231 N CB -0.484 37.973 38.487 -0.051 0.000 1.270 231 N HN 1.005 nan 8.380 nan 0.000 0.481 232 H N -1.119 117.978 119.070 0.044 0.000 4.724 232 H HA -0.193 4.385 4.556 0.036 0.000 0.121 232 H C 0.790 176.119 175.328 0.002 0.000 0.690 232 H CA 1.815 57.882 56.048 0.031 0.000 1.226 232 H CB -0.711 29.063 29.762 0.020 0.000 0.763 232 H HN 0.236 nan 8.280 nan 0.000 0.515 233 K N 0.668 121.119 120.400 0.085 0.000 2.361 233 K HA 0.103 4.445 4.320 0.037 0.000 0.196 233 K C 0.526 177.116 176.600 -0.016 0.000 1.039 233 K CA 0.515 56.814 56.287 0.019 0.000 1.001 233 K CB 0.443 32.953 32.500 0.017 0.000 0.795 233 K HN 0.109 nan 8.250 nan 0.000 0.495 234 K N -0.375 120.042 120.400 0.028 0.000 2.350 234 K HA 0.259 4.601 4.320 0.037 0.000 0.241 234 K C -0.930 175.774 176.600 0.173 0.000 0.994 234 K CA -0.658 55.664 56.287 0.058 0.000 0.839 234 K CB 1.387 33.936 32.500 0.082 0.000 1.244 234 K HN -0.166 nan 8.250 nan 0.000 0.443 235 W N 1.122 122.446 121.300 0.040 0.000 2.639 235 W HA 0.448 5.130 4.660 0.036 0.000 0.347 235 W C -0.208 176.319 176.519 0.013 0.000 1.067 235 W CA -0.478 56.883 57.345 0.027 0.000 1.218 235 W CB 1.551 31.024 29.460 0.022 0.000 1.393 235 W HN 0.467 nan 8.180 nan 0.000 0.557 236 Q N 1.660 121.523 119.800 0.106 0.000 2.377 236 Q HA 0.175 4.537 4.340 0.037 0.000 0.279 236 Q C -1.287 174.513 176.000 -0.334 0.000 1.049 236 Q CA -0.937 54.813 55.803 -0.089 0.000 0.825 236 Q CB 2.437 31.063 28.738 -0.186 0.000 1.401 236 Q HN 0.365 nan 8.270 nan 0.000 0.404 237 Y N 2.755 122.807 120.300 -0.414 0.000 2.712 237 Y HA -0.007 4.565 4.550 0.036 0.000 0.333 237 Y C 0.204 175.744 175.900 -0.601 0.000 1.225 237 Y CA 0.466 58.301 58.100 -0.442 0.000 1.499 237 Y CB 0.509 38.765 38.460 -0.340 0.000 1.288 237 Y HN 0.655 nan 8.280 nan 0.000 0.575 238 N N 4.469 122.409 118.700 -1.266 0.000 2.814 238 N HA -0.065 4.698 4.740 0.037 0.000 0.304 238 N C -0.958 173.892 175.510 -1.100 0.000 1.211 238 N CA 0.314 52.720 53.050 -1.074 0.000 1.158 238 N CB -0.475 37.641 38.487 -0.619 0.000 1.458 238 N HN 0.547 nan 8.380 nan 0.000 0.519 239 S N 2.403 117.636 115.700 -0.778 0.000 2.523 239 S HA 0.346 4.838 4.470 0.037 0.000 0.275 239 S C -1.399 173.134 174.600 -0.111 0.000 1.281 239 S CA -1.367 56.636 58.200 -0.329 0.000 1.050 239 S CB 0.919 64.087 63.200 -0.053 0.000 0.937 239 S HN 0.390 nan 8.310 nan 0.000 0.492 240 P HA 0.089 nan 4.420 nan 0.000 0.245 240 P C 0.672 178.015 177.300 0.072 0.000 1.212 240 P CA 0.472 63.588 63.100 0.026 0.000 0.774 240 P CB 0.013 31.741 31.700 0.047 0.000 0.999 241 L N -1.396 119.897 121.223 0.117 0.000 2.585 241 L HA 0.164 4.526 4.340 0.037 0.000 0.226 241 L C 0.539 177.504 176.870 0.157 0.000 1.113 241 L CA 0.062 55.007 54.840 0.175 0.000 0.876 241 L CB 0.203 42.408 42.059 0.243 0.000 1.072 241 L HN -0.268 nan 8.230 nan 0.000 0.468 242 V N 0.352 120.321 119.914 0.091 0.000 2.604 242 V HA 0.414 4.556 4.120 0.037 0.000 0.305 242 V C -2.091 174.021 176.094 0.030 0.000 1.043 242 V CA -1.596 60.740 62.300 0.060 0.000 0.888 242 V CB 1.810 33.627 31.823 -0.011 0.000 0.995 242 V HN -0.043 nan 8.190 nan 0.000 0.429 243 P HA 0.279 nan 4.420 nan 0.000 0.274 243 P C -0.484 176.804 177.300 -0.020 0.000 1.237 243 P CA -0.567 62.535 63.100 0.003 0.000 0.793 243 P CB 1.094 32.797 31.700 0.006 0.000 0.977 244 R N 1.458 121.921 120.500 -0.062 0.000 2.615 244 R HA 0.123 4.485 4.340 0.037 0.000 0.270 244 R C 0.688 176.915 176.300 -0.123 0.000 1.081 244 R CA -0.500 55.506 56.100 -0.156 0.000 1.154 244 R CB 0.238 30.440 30.300 -0.164 0.000 1.063 244 R HN 0.492 nan 8.270 nan 0.000 0.519 245 N N 1.459 120.059 118.700 -0.167 0.000 2.452 245 N HA -0.014 4.748 4.740 0.037 0.000 0.266 245 N C 0.272 175.753 175.510 -0.049 0.000 1.175 245 N CA 0.270 53.279 53.050 -0.068 0.000 0.945 245 N CB 1.536 40.007 38.487 -0.027 0.000 1.063 245 N HN 0.669 nan 8.380 nan 0.000 0.472 246 A N 4.076 126.886 122.820 -0.017 0.000 1.898 246 A HA -0.148 4.194 4.320 0.037 0.000 0.216 246 A C 1.940 179.521 177.584 -0.005 0.000 1.181 246 A CA 1.311 53.339 52.037 -0.015 0.000 0.620 246 A CB -0.387 18.609 19.000 -0.006 0.000 0.819 246 A HN 0.873 nan 8.150 nan 0.000 0.442 247 E N -0.248 119.964 120.200 0.021 0.000 2.031 247 E HA -0.110 4.262 4.350 0.037 0.000 0.193 247 E C 0.427 177.024 176.600 -0.004 0.000 0.994 247 E CA 0.955 57.367 56.400 0.019 0.000 0.800 247 E CB -0.355 29.378 29.700 0.056 0.000 0.752 247 E HN 0.662 nan 8.360 nan 0.000 0.447 248 L N -1.360 119.862 121.223 -0.003 0.000 2.418 248 L HA 0.476 4.839 4.340 0.037 0.000 0.265 248 L C 0.930 177.780 176.870 -0.033 0.000 1.143 248 L CA -0.229 54.600 54.840 -0.019 0.000 0.809 248 L CB 0.871 42.925 42.059 -0.008 0.000 1.124 248 L HN -0.040 nan 8.230 nan 0.000 0.456 249 G N 0.477 109.258 108.800 -0.031 0.000 3.107 249 G HA2 0.016 3.998 3.960 0.037 0.000 0.155 249 G HA3 0.016 3.998 3.960 0.037 0.000 0.155 249 G C -0.271 174.599 174.900 -0.049 0.000 1.875 249 G CA 0.098 45.177 45.100 -0.036 0.000 1.004 249 G HN 0.809 nan 8.290 nan 0.000 0.480 250 D N 0.360 120.737 120.400 -0.037 0.000 2.690 250 D HA 0.212 4.874 4.640 0.037 0.000 0.236 250 D C 0.341 176.626 176.300 -0.024 0.000 1.218 250 D CA -0.088 53.889 54.000 -0.039 0.000 0.829 250 D CB 0.134 40.917 40.800 -0.029 0.000 1.009 250 D HN 0.058 nan 8.370 nan 0.000 0.482 251 R N 1.435 121.925 120.500 -0.018 0.000 2.351 251 R HA 0.274 4.636 4.340 0.037 0.000 0.318 251 R C 0.067 176.389 176.300 0.036 0.000 1.055 251 R CA 0.329 56.442 56.100 0.022 0.000 0.968 251 R CB 0.656 30.983 30.300 0.045 0.000 0.974 251 R HN 0.013 nan 8.270 nan 0.000 0.439 252 K N 0.767 121.188 120.400 0.034 0.000 2.395 252 K HA 0.579 4.921 4.320 0.037 0.000 0.247 252 K C -0.294 176.281 176.600 -0.043 0.000 0.973 252 K CA -0.812 55.471 56.287 -0.007 0.000 0.828 252 K CB 2.514 34.994 32.500 -0.033 0.000 1.272 252 K HN 0.642 nan 8.250 nan 0.000 0.439 253 G N 0.808 109.459 108.800 -0.248 0.000 2.658 253 G HA2 0.653 4.635 3.960 0.037 0.000 0.292 253 G HA3 0.653 4.635 3.960 0.037 0.000 0.292 253 G C -1.646 172.969 174.900 -0.476 0.000 1.320 253 G CA -0.760 44.072 45.100 -0.446 0.000 0.933 253 G HN 0.557 nan 8.290 nan 0.000 0.476 254 K N -0.923 119.245 120.400 -0.386 0.000 2.498 254 K HA 0.717 5.059 4.320 0.037 0.000 0.254 254 K C -1.161 175.315 176.600 -0.207 0.000 0.933 254 K CA -0.893 55.237 56.287 -0.263 0.000 0.806 254 K CB 2.400 34.803 32.500 -0.162 0.000 1.301 254 K HN 0.758 nan 8.250 nan 0.000 0.432 255 I N -1.922 118.554 120.570 -0.157 0.000 2.647 255 I HA 0.462 4.654 4.170 0.037 0.000 0.295 255 I C -0.641 175.445 176.117 -0.052 0.000 1.078 255 I CA -1.061 60.192 61.300 -0.078 0.000 1.048 255 I CB 1.875 39.863 38.000 -0.019 0.000 1.239 255 I HN 0.564 nan 8.210 nan 0.000 0.421 256 H N 4.986 124.076 119.070 0.033 0.000 2.707 256 H HA 0.518 5.095 4.556 0.035 0.000 0.359 256 H C -0.315 174.997 175.328 -0.027 0.000 1.113 256 H CA 0.180 56.232 56.048 0.006 0.000 1.422 256 H CB 1.493 31.271 29.762 0.026 0.000 1.443 256 H HN 0.709 nan 8.280 nan 0.000 0.591 257 I N 1.010 121.618 120.570 0.064 0.000 2.603 257 I HA 0.535 4.727 4.170 0.037 0.000 0.300 257 I C -2.668 173.298 176.117 -0.252 0.000 1.017 257 I CA -2.432 58.795 61.300 -0.123 0.000 1.098 257 I CB 2.467 40.282 38.000 -0.308 0.000 1.279 257 I HN 0.270 nan 8.210 nan 0.000 0.437 258 P HA 0.322 nan 4.420 nan 0.000 0.277 258 P C -0.746 176.219 177.300 -0.559 0.000 1.271 258 P CA -0.024 62.718 63.100 -0.598 0.000 0.795 258 P CB 0.210 31.316 31.700 -0.991 0.000 1.101 259 F N -4.507 115.401 119.950 -0.071 0.000 2.905 259 F HA -0.142 4.410 4.527 0.040 0.000 0.291 259 F C -2.161 173.654 175.800 0.025 0.000 1.002 259 F CA -0.509 57.478 58.000 -0.021 0.000 0.978 259 F CB -3.185 35.802 39.000 -0.022 0.000 1.036 259 F HN 0.207 nan 8.300 nan 0.000 0.820 260 P HA 0.351 nan 4.420 nan 0.000 0.276 260 P C 0.015 177.425 177.300 0.182 0.000 1.244 260 P CA -0.597 62.581 63.100 0.131 0.000 0.801 260 P CB 1.097 32.814 31.700 0.028 0.000 1.006 261 L N 1.409 122.719 121.223 0.144 0.000 2.380 261 L HA 0.553 4.915 4.340 0.037 0.000 0.273 261 L C -0.233 176.605 176.870 -0.055 0.000 1.138 261 L CA 0.349 55.148 54.840 -0.067 0.000 0.832 261 L CB -0.416 41.549 42.059 -0.155 0.000 1.124 261 L HN 0.551 nan 8.230 nan 0.000 0.454 262 A N 4.045 126.814 122.820 -0.086 0.000 2.594 262 A HA 0.529 4.871 4.320 0.037 0.000 0.295 262 A C -1.319 176.228 177.584 -0.062 0.000 1.071 262 A CA -0.949 51.057 52.037 -0.052 0.000 0.685 262 A CB 0.989 19.976 19.000 -0.023 0.000 1.285 262 A HN 0.668 nan 8.150 nan 0.000 0.405 263 N N 0.646 119.321 118.700 -0.043 0.000 2.497 263 N HA 0.428 5.190 4.740 0.037 0.000 0.271 263 N C 0.192 175.686 175.510 -0.027 0.000 1.142 263 N CA 0.329 53.357 53.050 -0.037 0.000 0.965 263 N CB 1.569 40.040 38.487 -0.027 0.000 1.077 263 N HN 0.901 nan 8.380 nan 0.000 0.462 264 V N -0.995 118.904 119.914 -0.026 0.000 3.119 264 V HA 0.658 4.801 4.120 0.037 0.000 0.309 264 V C 0.024 176.111 176.094 -0.011 0.000 1.304 264 V CA -0.810 61.481 62.300 -0.016 0.000 1.057 264 V CB 1.558 33.374 31.823 -0.013 0.000 1.150 264 V HN 0.533 nan 8.190 nan 0.000 0.474 265 T N -0.252 114.298 114.554 -0.005 0.000 2.807 265 T HA 0.574 4.947 4.350 0.037 0.000 0.279 265 T C -0.934 173.768 174.700 0.004 0.000 0.993 265 T CA -0.190 61.909 62.100 -0.003 0.000 0.970 265 T CB 0.590 69.456 68.868 -0.004 0.000 0.950 265 T HN 0.975 nan 8.240 nan 0.000 0.441 266 c N 6.004 124.610 118.600 0.009 0.000 2.298 266 c HA 0.590 5.183 4.570 0.037 0.000 0.323 266 c C 0.316 174.414 174.090 0.013 0.000 1.284 266 c CA -1.092 55.254 56.329 0.028 0.000 1.577 266 c CB 0.154 42.694 42.510 0.050 0.000 2.249 266 c HN 0.771 nan 8.230 nan 0.000 0.497 267 R N 2.535 123.035 120.500 -0.001 0.000 2.267 267 R HA 0.437 4.800 4.340 0.037 0.000 0.319 267 R C -0.349 175.870 176.300 -0.136 0.000 1.067 267 R CA -0.005 56.054 56.100 -0.069 0.000 0.936 267 R CB 0.707 30.961 30.300 -0.076 0.000 1.006 267 R HN 0.702 nan 8.270 nan 0.000 0.452 268 V N 1.194 120.990 119.914 -0.196 0.000 2.604 268 V HA 0.612 4.754 4.120 0.037 0.000 0.305 268 V C -2.355 173.513 176.094 -0.378 0.000 1.043 268 V CA -2.741 59.359 62.300 -0.333 0.000 0.888 268 V CB 2.059 33.831 31.823 -0.085 0.000 0.995 268 V HN 0.535 nan 8.190 nan 0.000 0.429 269 P HA 0.384 nan 4.420 nan 0.000 0.277 269 P C -1.023 176.188 177.300 -0.149 0.000 1.240 269 P CA -0.372 62.552 63.100 -0.292 0.000 0.798 269 P CB 0.927 32.464 31.700 -0.272 0.000 0.979 270 K N 1.334 121.678 120.400 -0.094 0.000 2.240 270 K HA 0.531 4.874 4.320 0.037 0.000 0.271 270 K C 0.119 176.719 176.600 -0.001 0.000 1.018 270 K CA -0.657 55.600 56.287 -0.050 0.000 0.874 270 K CB 1.315 33.800 32.500 -0.026 0.000 1.098 270 K HN 0.497 nan 8.250 nan 0.000 0.458 271 A N 3.664 126.450 122.820 -0.057 0.000 2.511 271 A HA 0.021 4.363 4.320 0.037 0.000 0.242 271 A C 0.217 177.917 177.584 0.193 0.000 1.069 271 A CA -0.212 51.808 52.037 -0.027 0.000 0.763 271 A CB 0.029 18.801 19.000 -0.380 0.000 1.001 271 A HN 0.906 nan 8.150 nan 0.000 0.498 272 R N 3.224 123.871 120.500 0.246 0.000 2.585 272 R HA 0.035 4.397 4.340 0.037 0.000 0.275 272 R C -0.776 175.742 176.300 0.363 0.000 1.018 272 R CA -0.355 55.898 56.100 0.256 0.000 1.072 272 R CB 0.045 30.450 30.300 0.175 0.000 0.953 272 R HN 0.636 nan 8.270 nan 0.000 0.419 273 N N 4.986 123.850 118.700 0.273 0.000 2.411 273 N HA 0.045 4.807 4.740 0.037 0.000 0.265 273 N C -1.894 173.663 175.510 0.078 0.000 1.266 273 N CA -0.533 52.650 53.050 0.220 0.000 0.889 273 N CB 0.277 38.848 38.487 0.140 0.000 1.069 273 N HN 0.584 nan 8.380 nan 0.000 0.476 274 P HA 0.052 nan 4.420 nan 0.000 0.272 274 P C -0.327 176.901 177.300 -0.120 0.000 1.223 274 P CA -0.329 62.698 63.100 -0.122 0.000 0.784 274 P CB 0.260 31.741 31.700 -0.365 0.000 0.923 275 T N -1.050 113.465 114.554 -0.064 0.000 2.751 275 T HA 0.187 4.560 4.350 0.037 0.000 0.290 275 T C 0.294 174.889 174.700 -0.175 0.000 0.919 275 T CA -0.596 61.451 62.100 -0.089 0.000 1.136 275 T CB -0.117 68.732 68.868 -0.031 0.000 0.875 275 T HN 0.263 nan 8.240 nan 0.000 0.532 276 V N 5.274 125.047 119.914 -0.235 0.000 2.407 276 V HA 0.644 4.786 4.120 0.037 0.000 0.278 276 V C 0.223 176.001 176.094 -0.526 0.000 1.037 276 V CA -0.256 61.813 62.300 -0.385 0.000 0.900 276 V CB 1.254 32.853 31.823 -0.373 0.000 0.983 276 V HN 1.239 nan 8.190 nan 0.000 0.459 277 T N 3.876 118.089 114.554 -0.569 0.000 2.861 277 T HA 0.671 5.043 4.350 0.037 0.000 0.287 277 T C -1.000 173.373 174.700 -0.545 0.000 1.003 277 T CA -0.529 61.272 62.100 -0.499 0.000 0.977 277 T CB 1.180 69.898 68.868 -0.250 0.000 0.996 277 T HN 0.462 nan 8.240 nan 0.000 0.448 278 Y N 0.726 120.977 120.300 -0.082 0.000 2.457 278 Y HA 0.774 5.346 4.550 0.037 0.000 0.333 278 Y C 0.987 176.847 175.900 -0.067 0.000 1.119 278 Y CA -0.760 57.289 58.100 -0.085 0.000 1.143 278 Y CB 2.177 40.608 38.460 -0.047 0.000 1.230 278 Y HN 1.152 nan 8.280 nan 0.000 0.469 279 G N 0.577 109.438 108.800 0.102 0.000 2.788 279 G HA2 0.287 4.269 3.960 0.037 0.000 0.293 279 G HA3 0.287 4.269 3.960 0.037 0.000 0.293 279 G C -1.666 173.251 174.900 0.029 0.000 1.392 279 G CA -1.135 43.987 45.100 0.037 0.000 0.810 279 G HN 0.345 nan 8.290 nan 0.000 0.508 280 K N 1.527 121.934 120.400 0.011 0.000 2.361 280 K HA -0.003 4.340 4.320 0.037 0.000 0.283 280 K C 0.225 176.825 176.600 0.001 0.000 1.078 280 K CA 0.149 56.440 56.287 0.007 0.000 1.041 280 K CB -0.391 32.111 32.500 0.003 0.000 0.932 280 K HN 0.576 nan 8.250 nan 0.000 0.462 281 N N 2.290 120.993 118.700 0.005 0.000 2.714 281 N HA -0.259 4.504 4.740 0.037 0.000 0.250 281 N C -0.693 174.806 175.510 -0.019 0.000 1.117 281 N CA 1.313 54.364 53.050 0.002 0.000 0.719 281 N CB -0.757 37.733 38.487 0.006 0.000 1.081 281 N HN 0.827 nan 8.380 nan 0.000 0.557 282 Q N -2.430 117.354 119.800 -0.027 0.000 2.418 282 Q HA 0.731 5.093 4.340 0.037 0.000 0.282 282 Q C -1.450 174.502 176.000 -0.079 0.000 1.044 282 Q CA -0.907 54.855 55.803 -0.067 0.000 0.813 282 Q CB 2.363 31.059 28.738 -0.071 0.000 1.428 282 Q HN -0.038 nan 8.270 nan 0.000 0.402 283 V N 2.686 122.497 119.914 -0.172 0.000 2.540 283 V HA 0.634 4.776 4.120 0.037 0.000 0.302 283 V C -1.503 174.419 176.094 -0.287 0.000 1.035 283 V CA -0.783 61.362 62.300 -0.259 0.000 0.873 283 V CB 1.657 33.166 31.823 -0.525 0.000 0.992 283 V HN 0.767 nan 8.190 nan 0.000 0.428 284 I N 7.313 127.709 120.570 -0.291 0.000 2.389 284 I HA 0.534 4.726 4.170 0.037 0.000 0.288 284 I C -0.078 175.857 176.117 -0.303 0.000 0.999 284 I CA -0.048 61.094 61.300 -0.263 0.000 1.129 284 I CB 1.769 39.649 38.000 -0.199 0.000 1.288 284 I HN 0.454 nan 8.210 nan 0.000 0.444 285 M N 6.839 126.264 119.600 -0.292 0.000 2.253 285 M HA 0.491 4.993 4.480 0.037 0.000 0.314 285 M C -1.026 175.100 176.300 -0.291 0.000 1.019 285 M CA -0.510 54.606 55.300 -0.307 0.000 0.932 285 M CB 2.002 34.395 32.600 -0.345 0.000 1.606 285 M HN 0.354 nan 8.290 nan 0.000 0.430 286 L N 5.241 126.312 121.223 -0.253 0.000 2.288 286 L HA 0.431 4.793 4.340 0.037 0.000 0.283 286 L C -0.839 175.819 176.870 -0.352 0.000 1.072 286 L CA -0.291 54.389 54.840 -0.266 0.000 0.862 286 L CB 0.165 42.172 42.059 -0.087 0.000 1.245 286 L HN 0.577 nan 8.230 nan 0.000 0.432 287 L N 3.825 124.754 121.223 -0.490 0.000 2.319 287 L HA 0.231 4.593 4.340 0.037 0.000 0.280 287 L C -0.773 175.851 176.870 -0.410 0.000 1.099 287 L CA -0.142 54.393 54.840 -0.507 0.000 0.828 287 L CB 0.222 41.885 42.059 -0.661 0.000 1.150 287 L HN 0.426 nan 8.230 nan 0.000 0.442 288 Y N 3.761 124.073 120.300 0.021 0.000 2.837 288 Y HA 0.309 4.881 4.550 0.037 0.000 0.356 288 Y C -2.033 173.988 175.900 0.203 0.000 1.035 288 Y CA -2.226 55.936 58.100 0.103 0.000 1.165 288 Y CB 0.455 38.952 38.460 0.061 0.000 1.147 288 Y HN 0.427 nan 8.280 nan 0.000 0.628 289 P HA 0.194 nan 4.420 nan 0.000 0.284 289 P C -0.088 177.269 177.300 0.095 0.000 1.253 289 P CA -0.276 62.952 63.100 0.213 0.000 0.800 289 P CB 1.885 33.708 31.700 0.205 0.000 0.961 290 D N -0.031 120.343 120.400 -0.043 0.000 2.346 290 D HA 0.010 4.672 4.640 0.037 0.000 0.206 290 D C 0.671 177.051 176.300 0.133 0.000 1.001 290 D CA 1.026 55.061 54.000 0.059 0.000 0.871 290 D CB 0.283 41.155 40.800 0.119 0.000 0.943 290 D HN 0.637 nan 8.370 nan 0.000 0.518 291 H N -2.010 117.151 119.070 0.150 0.000 2.981 291 H HA 0.331 4.909 4.556 0.037 0.000 0.327 291 H C -3.187 172.202 175.328 0.102 0.000 1.342 291 H CA -2.013 54.123 56.048 0.147 0.000 1.123 291 H CB 0.266 30.143 29.762 0.192 0.000 1.851 291 H HN -0.365 nan 8.280 nan 0.000 0.531 292 P HA 0.069 nan 4.420 nan 0.000 0.260 292 P C -0.546 176.999 177.300 0.407 0.000 1.185 292 P CA 0.620 63.858 63.100 0.230 0.000 0.763 292 P CB 0.282 32.029 31.700 0.078 0.000 0.776 293 T N 4.333 119.044 114.554 0.262 0.000 2.841 293 T HA 0.349 4.722 4.350 0.037 0.000 0.285 293 T C -0.102 174.430 174.700 -0.280 0.000 0.991 293 T CA -0.613 61.420 62.100 -0.111 0.000 0.966 293 T CB 0.748 69.199 68.868 -0.694 0.000 0.962 293 T HN 0.219 nan 8.240 nan 0.000 0.438 294 L N 4.398 125.177 121.223 -0.740 0.000 2.360 294 L HA 0.415 4.777 4.340 0.037 0.000 0.276 294 L C -0.544 176.102 176.870 -0.374 0.000 1.121 294 L CA -0.478 53.772 54.840 -0.984 0.000 0.845 294 L CB 0.362 41.669 42.059 -1.253 0.000 1.143 294 L HN 0.393 nan 8.230 nan 0.000 0.452 295 L N 5.657 126.794 121.223 -0.143 0.000 2.319 295 L HA 0.492 4.854 4.340 0.037 0.000 0.281 295 L C -0.531 176.355 176.870 0.026 0.000 1.005 295 L CA -0.040 54.891 54.840 0.151 0.000 0.828 295 L CB 1.461 43.725 42.059 0.341 0.000 1.227 295 L HN 0.731 nan 8.230 nan 0.000 0.415 296 S N 4.724 120.452 115.700 0.046 0.000 2.542 296 S HA 0.835 5.327 4.470 0.037 0.000 0.293 296 S C -1.029 173.622 174.600 0.085 0.000 1.089 296 S CA -0.587 57.560 58.200 -0.087 0.000 0.961 296 S CB 2.114 65.308 63.200 -0.010 0.000 1.062 296 S HN 0.581 nan 8.310 nan 0.000 0.483 297 Y N -0.806 119.412 120.300 -0.136 0.000 2.581 297 Y HA 0.866 5.438 4.550 0.037 0.000 0.337 297 Y C -0.817 175.068 175.900 -0.026 0.000 1.108 297 Y CA -1.341 56.733 58.100 -0.043 0.000 1.033 297 Y CB 1.261 39.700 38.460 -0.035 0.000 1.318 297 Y HN 1.076 nan 8.280 nan 0.000 0.459 298 R N 0.795 121.410 120.500 0.191 0.000 2.680 298 R HA 0.545 4.907 4.340 0.037 0.000 0.269 298 R C -1.856 174.509 176.300 0.108 0.000 1.026 298 R CA -1.002 55.182 56.100 0.139 0.000 0.889 298 R CB 1.316 31.713 30.300 0.161 0.000 1.241 298 R HN 0.609 nan 8.270 nan 0.000 0.463 299 N N 2.109 120.860 118.700 0.085 0.000 2.529 299 N HA 0.184 4.946 4.740 0.037 0.000 0.278 299 N C -0.041 175.494 175.510 0.041 0.000 1.146 299 N CA -0.148 52.934 53.050 0.052 0.000 0.980 299 N CB 1.062 39.581 38.487 0.054 0.000 1.124 299 N HN 0.634 nan 8.380 nan 0.000 0.458 300 M N 1.224 120.837 119.600 0.022 0.000 2.854 300 M HA 0.187 4.690 4.480 0.037 0.000 0.251 300 M C 0.885 177.229 176.300 0.074 0.000 1.301 300 M CA -0.258 55.069 55.300 0.044 0.000 1.059 300 M CB -0.004 32.617 32.600 0.034 0.000 1.419 300 M HN 0.559 nan 8.290 nan 0.000 0.467 301 G N -0.381 108.456 108.800 0.061 0.000 3.217 301 G HA2 0.219 4.201 3.960 0.037 0.000 0.213 301 G HA3 0.219 4.201 3.960 0.037 0.000 0.213 301 G C 0.159 175.088 174.900 0.048 0.000 1.294 301 G CA -0.290 44.846 45.100 0.060 0.000 0.987 301 G HN 0.300 nan 8.290 nan 0.000 0.584 302 E N -0.742 119.484 120.200 0.042 0.000 2.110 302 E HA -0.088 4.284 4.350 0.037 0.000 0.193 302 E C 0.552 177.171 176.600 0.032 0.000 0.988 302 E CA 0.728 57.148 56.400 0.034 0.000 0.804 302 E CB 0.116 29.834 29.700 0.030 0.000 0.745 302 E HN 0.407 nan 8.360 nan 0.000 0.458 303 E N 0.595 120.817 120.200 0.035 0.000 2.070 303 E HA 0.088 4.460 4.350 0.037 0.000 0.261 303 E C -1.960 174.666 176.600 0.043 0.000 0.926 303 E CA -2.074 54.347 56.400 0.035 0.000 0.760 303 E CB 1.138 30.857 29.700 0.032 0.000 1.133 303 E HN 0.130 nan 8.360 nan 0.000 0.420 304 P HA -0.093 nan 4.420 nan 0.000 0.220 304 P C 0.024 177.366 177.300 0.070 0.000 1.152 304 P CA 0.522 63.659 63.100 0.061 0.000 0.812 304 P CB 0.005 31.742 31.700 0.061 0.000 0.792 305 N N -1.091 117.646 118.700 0.062 0.000 2.642 305 N HA -0.254 4.508 4.740 0.037 0.000 0.269 305 N C -0.835 174.689 175.510 0.024 0.000 1.073 305 N CA 0.144 53.222 53.050 0.047 0.000 0.748 305 N CB -2.239 36.271 38.487 0.039 0.000 0.894 305 N HN 0.215 nan 8.380 nan 0.000 0.548 306 Y N 1.243 121.497 120.300 -0.077 0.000 2.620 306 Y HA 0.324 4.896 4.550 0.037 0.000 0.330 306 Y C 0.466 176.234 175.900 -0.220 0.000 1.186 306 Y CA 0.289 58.303 58.100 -0.142 0.000 1.467 306 Y CB 0.562 38.959 38.460 -0.104 0.000 1.262 306 Y HN 0.436 nan 8.280 nan 0.000 0.550 307 Q N 4.443 123.562 119.800 -1.135 0.000 2.359 307 Q HA 0.373 4.735 4.340 0.037 0.000 0.274 307 Q C -1.678 173.555 176.000 -1.279 0.000 1.074 307 Q CA -0.856 54.314 55.803 -1.055 0.000 0.810 307 Q CB 1.941 30.127 28.738 -0.920 0.000 1.342 307 Q HN 0.763 nan 8.270 nan 0.000 0.427 308 E N 0.778 120.538 120.200 -0.734 0.000 2.356 308 E HA 0.714 5.086 4.350 0.037 0.000 0.275 308 E C -1.345 175.132 176.600 -0.206 0.000 0.904 308 E CA -1.002 55.120 56.400 -0.463 0.000 0.757 308 E CB 2.201 31.705 29.700 -0.327 0.000 1.232 308 E HN 0.475 nan 8.360 nan 0.000 0.442 309 E N 1.669 121.784 120.200 -0.141 0.000 2.335 309 E HA 0.307 4.679 4.350 0.037 0.000 0.280 309 E C -1.709 174.873 176.600 -0.030 0.000 0.918 309 E CA -1.003 55.388 56.400 -0.014 0.000 0.765 309 E CB 0.949 30.682 29.700 0.055 0.000 1.218 309 E HN 0.515 nan 8.360 nan 0.000 0.425 310 W N 2.665 123.991 121.300 0.044 0.000 2.387 310 W HA 0.369 5.052 4.660 0.037 0.000 0.310 310 W C -0.472 176.080 176.519 0.055 0.000 1.181 310 W CA -0.511 56.858 57.345 0.040 0.000 1.333 310 W CB 1.399 30.865 29.460 0.011 0.000 1.286 310 W HN 0.292 nan 8.180 nan 0.000 0.455 311 V N 6.710 126.797 119.914 0.289 0.000 2.408 311 V HA 0.008 4.150 4.120 0.037 0.000 0.267 311 V C 0.917 177.115 176.094 0.174 0.000 1.047 311 V CA -0.347 62.102 62.300 0.249 0.000 0.937 311 V CB 0.985 33.037 31.823 0.382 0.000 0.999 311 V HN 0.636 nan 8.190 nan 0.000 0.472 312 M N 3.048 122.667 119.600 0.031 0.000 2.412 312 M HA 0.235 4.737 4.480 0.037 0.000 0.263 312 M C 0.761 176.776 176.300 -0.476 0.000 1.122 312 M CA 1.436 56.577 55.300 -0.264 0.000 1.179 312 M CB -0.523 31.824 32.600 -0.422 0.000 1.335 312 M HN 0.774 nan 8.290 nan 0.000 0.465 313 H N -1.132 118.004 119.070 0.111 0.000 3.218 313 H HA 0.406 4.985 4.556 0.037 0.000 0.303 313 H C -0.499 174.851 175.328 0.037 0.000 1.605 313 H CA -1.109 54.989 56.048 0.083 0.000 1.298 313 H CB 0.582 30.381 29.762 0.063 0.000 1.856 313 H HN -0.110 nan 8.280 nan 0.000 0.656 314 K N 1.581 122.059 120.400 0.131 0.000 2.437 314 K HA 0.008 4.350 4.320 0.037 0.000 0.277 314 K C -0.796 175.744 176.600 -0.099 0.000 1.073 314 K CA 0.526 56.761 56.287 -0.088 0.000 1.105 314 K CB 0.081 32.523 32.500 -0.096 0.000 0.881 314 K HN 0.497 nan 8.250 nan 0.000 0.475 315 K N 3.805 124.095 120.400 -0.184 0.000 2.535 315 K HA 0.106 4.448 4.320 0.037 0.000 0.251 315 K C -1.620 174.852 176.600 -0.213 0.000 0.942 315 K CA -0.617 55.586 56.287 -0.140 0.000 0.798 315 K CB 1.623 34.090 32.500 -0.054 0.000 1.267 315 K HN 0.626 nan 8.250 nan 0.000 0.434 316 E N 3.304 123.399 120.200 -0.176 0.000 2.174 316 E HA 0.268 4.640 4.350 0.037 0.000 0.282 316 E C -0.943 175.560 176.600 -0.161 0.000 0.992 316 E CA -0.819 55.470 56.400 -0.185 0.000 0.803 316 E CB 1.279 30.889 29.700 -0.150 0.000 1.090 316 E HN 0.394 nan 8.360 nan 0.000 0.396 317 V N 1.852 121.649 119.914 -0.195 0.000 2.448 317 V HA 0.523 4.665 4.120 0.037 0.000 0.295 317 V C -0.411 175.555 176.094 -0.212 0.000 1.025 317 V CA -0.879 61.307 62.300 -0.189 0.000 0.859 317 V CB 1.493 33.197 31.823 -0.197 0.000 0.988 317 V HN 0.340 nan 8.190 nan 0.000 0.431 318 V N 6.386 126.188 119.914 -0.187 0.000 2.328 318 V HA 0.525 4.667 4.120 0.037 0.000 0.278 318 V C -0.278 175.683 176.094 -0.221 0.000 1.021 318 V CA -0.257 61.932 62.300 -0.185 0.000 0.838 318 V CB 0.967 32.711 31.823 -0.131 0.000 0.999 318 V HN 0.765 nan 8.190 nan 0.000 0.447 319 L N 4.655 125.715 121.223 -0.271 0.000 2.341 319 L HA 0.590 4.952 4.340 0.037 0.000 0.278 319 L C 0.624 177.366 176.870 -0.213 0.000 1.005 319 L CA -0.049 54.598 54.840 -0.321 0.000 0.818 319 L CB 2.400 44.178 42.059 -0.469 0.000 1.259 319 L HN 0.778 nan 8.230 nan 0.000 0.418 320 T N 0.235 114.699 114.554 -0.150 0.000 2.794 320 T HA 0.505 4.877 4.350 0.037 0.000 0.296 320 T C -0.097 174.561 174.700 -0.069 0.000 0.949 320 T CA -0.693 61.355 62.100 -0.086 0.000 1.101 320 T CB 0.648 69.488 68.868 -0.046 0.000 0.905 320 T HN 0.205 nan 8.240 nan 0.000 0.516 321 V N 7.190 127.071 119.914 -0.054 0.000 2.334 321 V HA 0.347 4.489 4.120 0.037 0.000 0.267 321 V C -1.735 174.361 176.094 0.003 0.000 1.040 321 V CA -1.750 60.532 62.300 -0.030 0.000 0.866 321 V CB 0.437 32.246 31.823 -0.024 0.000 1.019 321 V HN 0.829 nan 8.190 nan 0.000 0.468 322 P HA 0.197 nan 4.420 nan 0.000 0.276 322 P C 1.166 178.506 177.300 0.067 0.000 1.261 322 P CA -0.219 62.902 63.100 0.035 0.000 0.800 322 P CB 0.795 32.516 31.700 0.035 0.000 1.066 323 T N -1.979 112.623 114.554 0.080 0.000 2.737 323 T HA -0.219 4.153 4.350 0.037 0.000 0.269 323 T C 1.416 176.223 174.700 0.178 0.000 1.040 323 T CA 1.463 63.632 62.100 0.116 0.000 1.142 323 T CB -0.901 68.016 68.868 0.081 0.000 0.861 323 T HN 0.558 nan 8.240 nan 0.000 0.456 324 E N 2.243 122.530 120.200 0.144 0.000 2.204 324 E HA 0.230 4.602 4.350 0.037 0.000 0.194 324 E C 1.334 178.069 176.600 0.224 0.000 0.989 324 E CA 0.667 57.172 56.400 0.176 0.000 0.824 324 E CB -0.742 29.024 29.700 0.111 0.000 0.756 324 E HN 0.819 nan 8.360 nan 0.000 0.477 325 G N 0.539 109.380 108.800 0.068 0.000 2.484 325 G HA2 0.118 4.100 3.960 0.037 0.000 0.685 325 G HA3 0.118 4.100 3.960 0.037 0.000 0.685 325 G C -1.829 172.937 174.900 -0.224 0.000 1.294 325 G CA -0.389 44.537 45.100 -0.290 0.000 0.879 325 G HN 0.227 nan 8.290 nan 0.000 0.646 326 L N 0.247 121.291 121.223 -0.298 0.000 2.410 326 L HA 0.820 5.182 4.340 0.037 0.000 0.270 326 L C -0.105 176.707 176.870 -0.096 0.000 0.983 326 L CA -0.645 54.135 54.840 -0.100 0.000 0.822 326 L CB 1.883 43.939 42.059 -0.004 0.000 1.285 326 L HN 0.756 nan 8.230 nan 0.000 0.409 327 E N 4.002 124.190 120.200 -0.019 0.000 2.133 327 E HA 0.575 4.947 4.350 0.037 0.000 0.274 327 E C -1.730 174.947 176.600 0.128 0.000 0.930 327 E CA -0.644 55.757 56.400 0.002 0.000 0.770 327 E CB 1.601 31.291 29.700 -0.017 0.000 1.104 327 E HN 0.493 nan 8.360 nan 0.000 0.403 328 V N 3.675 123.697 119.914 0.179 0.000 2.487 328 V HA 0.354 4.496 4.120 0.037 0.000 0.298 328 V C -0.287 175.882 176.094 0.125 0.000 1.028 328 V CA -0.758 61.696 62.300 0.256 0.000 0.860 328 V CB 1.890 33.959 31.823 0.409 0.000 0.991 328 V HN 0.685 nan 8.190 nan 0.000 0.427 329 T N 4.764 119.380 114.554 0.103 0.000 2.772 329 T HA 0.309 4.681 4.350 0.037 0.000 0.288 329 T C -0.697 174.077 174.700 0.122 0.000 0.994 329 T CA -0.190 61.906 62.100 -0.008 0.000 0.951 329 T CB 0.857 69.711 68.868 -0.022 0.000 0.933 329 T HN 0.799 nan 8.240 nan 0.000 0.447 330 W N 4.729 125.948 121.300 -0.135 0.000 2.322 330 W HA 0.434 5.116 4.660 0.038 0.000 0.321 330 W C 0.590 177.084 176.519 -0.043 0.000 0.991 330 W CA -0.432 56.904 57.345 -0.015 0.000 1.448 330 W CB 0.165 29.733 29.460 0.179 0.000 1.239 330 W HN 1.075 nan 8.180 nan 0.000 0.399 331 G N 4.922 113.474 108.800 -0.413 0.000 2.574 331 G HA2 -0.406 3.577 3.960 0.037 0.000 0.286 331 G HA3 -0.406 3.577 3.960 0.037 0.000 0.286 331 G C 0.729 175.490 174.900 -0.232 0.000 1.212 331 G CA 0.658 45.495 45.100 -0.438 0.000 0.979 331 G HN 0.591 nan 8.290 nan 0.000 0.557 332 N N 2.335 120.927 118.700 -0.179 0.000 2.521 332 N HA 0.009 4.772 4.740 0.037 0.000 0.188 332 N C 0.680 176.132 175.510 -0.097 0.000 1.146 332 N CA 0.348 53.333 53.050 -0.108 0.000 0.893 332 N CB -0.300 38.139 38.487 -0.080 0.000 0.975 332 N HN 0.468 nan 8.380 nan 0.000 0.451 333 N N 1.694 120.330 118.700 -0.108 0.000 2.444 333 N HA 0.021 4.783 4.740 0.037 0.000 0.255 333 N C 0.327 175.751 175.510 -0.142 0.000 1.255 333 N CA 0.114 53.116 53.050 -0.079 0.000 0.933 333 N CB 0.939 39.418 38.487 -0.013 0.000 1.143 333 N HN 0.039 nan 8.380 nan 0.000 0.453 334 E N 1.729 121.856 120.200 -0.121 0.000 2.392 334 E HA 0.134 4.507 4.350 0.037 0.000 0.264 334 E C -1.911 174.529 176.600 -0.268 0.000 1.024 334 E CA -1.267 55.056 56.400 -0.128 0.000 0.903 334 E CB 0.007 29.677 29.700 -0.050 0.000 0.963 334 E HN 0.347 nan 8.360 nan 0.000 0.432 335 P HA -0.004 nan 4.420 nan 0.000 0.268 335 P C -0.886 176.287 177.300 -0.210 0.000 1.204 335 P CA 0.291 63.245 63.100 -0.244 0.000 0.768 335 P CB 0.070 31.708 31.700 -0.103 0.000 0.842 336 Y N 1.376 121.654 120.300 -0.036 0.000 2.304 336 Y HA 0.365 4.937 4.550 0.037 0.000 0.328 336 Y C 1.239 176.918 175.900 -0.369 0.000 1.123 336 Y CA -0.223 57.757 58.100 -0.200 0.000 1.218 336 Y CB 0.928 39.278 38.460 -0.182 0.000 1.207 336 Y HN 0.171 nan 8.280 nan 0.000 0.495 337 K N 3.258 123.438 120.400 -0.367 0.000 2.244 337 K HA 0.495 4.837 4.320 0.037 0.000 0.260 337 K C -1.707 174.437 176.600 -0.760 0.000 0.951 337 K CA -0.760 55.203 56.287 -0.539 0.000 0.826 337 K CB 1.274 33.509 32.500 -0.443 0.000 1.108 337 K HN 0.543 nan 8.250 nan 0.000 0.433 338 Y N 1.290 121.319 120.300 -0.452 0.000 2.409 338 Y HA 0.442 5.014 4.550 0.037 0.000 0.343 338 Y C -0.491 175.146 175.900 -0.438 0.000 0.973 338 Y CA -0.729 57.211 58.100 -0.267 0.000 1.064 338 Y CB 1.569 39.967 38.460 -0.104 0.000 1.207 338 Y HN 0.392 nan 8.280 nan 0.000 0.452 339 W N 3.113 124.484 121.300 0.120 0.000 3.022 339 W HA 0.421 5.103 4.660 0.037 0.000 0.335 339 W C -2.590 173.936 176.519 0.012 0.000 1.133 339 W CA -1.821 55.555 57.345 0.051 0.000 1.219 339 W CB 2.157 31.627 29.460 0.018 0.000 1.409 339 W HN 0.371 nan 8.180 nan 0.000 0.507 340 P HA 0.164 nan 4.420 nan 0.000 0.277 340 P C -0.569 176.783 177.300 0.087 0.000 1.240 340 P CA -0.238 62.927 63.100 0.108 0.000 0.798 340 P CB 0.968 32.716 31.700 0.081 0.000 0.979 341 Q N 1.142 120.964 119.800 0.036 0.000 2.313 341 Q HA 0.176 4.538 4.340 0.037 0.000 0.266 341 Q C 0.077 176.086 176.000 0.015 0.000 0.989 341 Q CA -0.455 55.357 55.803 0.015 0.000 0.890 341 Q CB 0.712 29.447 28.738 -0.005 0.000 1.200 341 Q HN 0.404 nan 8.270 nan 0.000 0.396 342 L N 0.000 121.227 121.223 0.007 0.000 2.949 342 L HA 0.000 4.362 4.340 0.037 0.000 0.249 342 L CA 0.000 54.842 54.840 0.004 0.000 0.813 342 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502