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 1fxy_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYNcKDG EVPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPASLPT XAPPAXTGTK cLISGWGNTA SSGADYPDEL QcLDAPVLSQ DATA SEQUENCE AKcEASYPGK ITSNMFcGFL EGKDSCQGDS GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GDXGAQKNKP GVYTKVYNYV KWIKNTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.072 176.117 -0.075 0.000 1.063 16 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 16 I CB 0.000 37.937 38.000 -0.106 0.000 1.214 17 V N 5.220 125.108 119.914 -0.044 0.000 2.394 17 V HA 0.318 nan 4.120 nan 0.000 0.282 17 V C 0.371 176.448 176.094 -0.028 0.000 1.031 17 V CA -1.504 60.771 62.300 -0.042 0.000 0.881 17 V CB 0.409 32.215 31.823 -0.029 0.000 0.982 17 V HN 1.062 9.132 8.190 -0.020 0.108 0.451 18 G N 7.031 115.809 108.800 -0.037 0.000 2.221 18 G HA2 -0.359 nan 3.960 nan 0.000 0.265 18 G HA3 -0.359 nan 3.960 nan 0.000 0.265 18 G C -0.833 174.061 174.900 -0.009 0.000 1.041 18 G CA 0.418 45.499 45.100 -0.033 0.000 0.807 18 G HN 0.692 8.955 8.290 -0.044 0.000 0.502 19 G N -1.771 107.014 108.800 -0.025 0.000 2.641 19 G HA2 0.507 nan 3.960 nan 0.000 0.239 19 G HA3 0.507 nan 3.960 nan 0.000 0.239 19 G C -1.883 173.036 174.900 0.031 0.000 1.402 19 G CA -1.726 43.354 45.100 -0.033 0.000 1.046 19 G HN -0.439 7.802 8.290 -0.048 0.019 0.565 20 Y N -6.383 113.881 120.300 -0.060 0.000 2.588 20 Y HA 0.301 nan 4.550 nan 0.000 0.343 20 Y C -2.023 173.825 175.900 -0.086 0.000 1.065 20 Y CA -2.834 55.228 58.100 -0.063 0.000 1.038 20 Y CB 1.544 39.974 38.460 -0.050 0.000 1.297 20 Y HN 0.131 8.072 8.280 -0.565 0.000 0.467 21 N N 1.467 120.197 118.700 0.051 0.000 2.427 21 N HA -0.070 nan 4.740 nan 0.000 0.269 21 N C -0.235 175.275 175.510 -0.000 0.000 1.235 21 N CA -0.587 52.432 53.050 -0.052 0.000 0.934 21 N CB -1.334 37.149 38.487 -0.006 0.000 1.121 21 N HN 0.162 8.623 8.380 0.135 0.000 0.480 22 c N 4.789 123.270 118.600 -0.199 0.000 2.494 22 c HA -0.317 nan 4.570 nan 0.000 0.399 22 c C 0.429 174.521 174.090 0.004 0.000 1.388 22 c CA 1.071 57.327 56.329 -0.122 0.000 1.657 22 c CB -0.781 41.593 42.510 -0.227 0.000 2.585 22 c HN -0.055 7.982 8.230 -0.322 0.000 0.601 23 K N 4.441 124.886 120.400 0.074 0.000 2.202 23 K HA 0.067 nan 4.320 nan 0.000 0.264 23 K C -0.257 176.332 176.600 -0.018 0.000 1.010 23 K CA -0.782 55.525 56.287 0.034 0.000 0.940 23 K CB 0.659 33.184 32.500 0.041 0.000 0.983 23 K HN 0.186 8.864 8.250 0.145 -0.341 0.475 24 D N 1.559 121.948 120.400 -0.018 0.000 2.533 24 D HA -0.225 nan 4.640 nan 0.000 0.236 24 D C 1.077 177.348 176.300 -0.048 0.000 1.137 24 D CA 2.211 56.193 54.000 -0.030 0.000 0.867 24 D CB 0.012 40.802 40.800 -0.016 0.000 1.170 24 D HN 0.107 8.473 8.370 -0.007 0.000 0.474 25 G N 2.386 111.142 108.800 -0.074 0.000 2.166 25 G HA2 -0.460 nan 3.960 nan 0.000 0.260 25 G HA3 -0.460 nan 3.960 nan 0.000 0.260 25 G C -0.029 174.781 174.900 -0.151 0.000 0.986 25 G CA 0.586 45.624 45.100 -0.103 0.000 0.683 25 G HN 0.282 8.530 8.290 -0.070 0.000 0.527 26 E N 0.269 120.374 120.200 -0.158 0.000 2.158 26 E HA -0.020 nan 4.350 nan 0.000 0.191 26 E C -0.133 176.235 176.600 -0.387 0.000 0.982 26 E CA 1.344 57.642 56.400 -0.172 0.000 0.823 26 E CB 0.733 30.388 29.700 -0.075 0.000 0.766 26 E HN -0.250 7.982 8.360 -0.131 0.048 0.468 27 V N 0.305 119.909 119.914 -0.517 0.000 2.361 27 V HA 0.424 nan 4.120 nan 0.000 0.252 27 V C -1.322 174.211 176.094 -0.934 0.000 0.986 27 V CA -2.899 58.830 62.300 -0.952 0.000 1.033 27 V CB -1.188 30.294 31.823 -0.568 0.000 1.282 27 V HN 0.179 8.150 8.190 -0.366 0.000 0.514 28 P HA -0.074 nan 4.420 nan 0.000 0.222 28 P C 0.242 177.376 177.300 -0.277 0.000 1.147 28 P CA 2.023 64.854 63.100 -0.448 0.000 0.790 28 P CB 0.124 31.662 31.700 -0.271 0.000 0.780 29 W N -5.871 115.415 121.300 -0.023 0.000 3.256 29 W HA 0.157 nan 4.660 nan 0.000 0.269 29 W C -1.195 175.335 176.519 0.018 0.000 1.310 29 W CA -3.001 54.333 57.345 -0.018 0.000 1.673 29 W CB -1.324 28.119 29.460 -0.028 0.000 1.115 29 W HN -0.595 6.664 8.180 -1.462 0.044 0.686 30 Q N 2.203 121.965 119.800 -0.063 0.000 2.332 30 Q HA 0.027 nan 4.340 nan 0.000 0.263 30 Q C -1.873 174.189 176.000 0.103 0.000 0.979 30 Q CA 0.333 56.169 55.803 0.056 0.000 0.885 30 Q CB 0.699 29.424 28.738 -0.023 0.000 1.218 30 Q HN -0.642 7.360 8.270 -0.330 0.070 0.405 31 A N 4.511 127.404 122.820 0.122 0.000 2.413 31 A HA 0.848 nan 4.320 nan 0.000 0.307 31 A C -2.745 174.877 177.584 0.064 0.000 1.087 31 A CA -1.939 50.151 52.037 0.088 0.000 0.750 31 A CB 3.396 22.440 19.000 0.074 0.000 1.296 31 A HN 0.368 8.600 8.150 0.135 0.000 0.423 32 L N -0.078 121.145 121.223 0.001 0.000 2.381 32 L HA 0.699 nan 4.340 nan 0.000 0.274 32 L C -2.097 174.674 176.870 -0.166 0.000 0.988 32 L CA -1.173 53.609 54.840 -0.096 0.000 0.824 32 L CB 3.877 45.810 42.059 -0.211 0.000 1.263 32 L HN 0.336 8.568 8.230 0.004 0.000 0.410 33 L N 6.346 127.368 121.223 -0.336 0.000 2.276 33 L HA 0.574 nan 4.340 nan 0.000 0.286 33 L C -1.175 175.420 176.870 -0.459 0.000 1.061 33 L CA -0.439 54.132 54.840 -0.449 0.000 0.807 33 L CB 0.284 41.772 42.059 -0.953 0.000 1.177 33 L HN 0.861 8.855 8.230 -0.394 0.000 0.429 34 I N -2.428 118.137 120.570 -0.008 0.000 2.509 34 I HA 0.727 nan 4.170 nan 0.000 0.293 34 I C -1.362 175.034 176.117 0.464 0.000 1.020 34 I CA -2.428 58.977 61.300 0.176 0.000 1.088 34 I CB 2.233 40.266 38.000 0.054 0.000 1.267 34 I HN 0.452 8.732 8.210 0.116 0.000 0.430 35 N N 4.894 123.872 118.700 0.463 0.000 2.381 35 N HA 0.073 nan 4.740 nan 0.000 0.289 35 N C 1.367 176.956 175.510 0.132 0.000 1.288 35 N CA -0.457 52.741 53.050 0.247 0.000 0.960 35 N CB 0.210 38.686 38.487 -0.017 0.000 1.116 35 N HN 0.331 8.974 8.380 0.439 0.000 0.557 36 E N -0.462 119.774 120.200 0.059 0.000 2.085 36 E HA -0.270 nan 4.350 nan 0.000 0.194 36 E C 1.016 177.629 176.600 0.021 0.000 0.994 36 E CA 2.701 59.121 56.400 0.033 0.000 0.801 36 E CB -0.130 29.576 29.700 0.010 0.000 0.743 36 E HN 0.405 8.781 8.360 0.027 0.000 0.453 37 E N -4.047 116.161 120.200 0.013 0.000 2.438 37 E HA -0.085 nan 4.350 nan 0.000 0.192 37 E C -1.056 175.547 176.600 0.004 0.000 1.110 37 E CA -0.384 56.018 56.400 0.002 0.000 0.893 37 E CB -0.691 29.004 29.700 -0.009 0.000 0.990 37 E HN -0.499 7.963 8.360 0.009 -0.097 0.490 38 N N -2.628 116.084 118.700 0.020 0.000 2.714 38 N HA -0.346 nan 4.740 nan 0.000 0.250 38 N C -1.153 174.351 175.510 -0.009 0.000 1.117 38 N CA 1.585 54.639 53.050 0.008 0.000 0.719 38 N CB -1.253 37.227 38.487 -0.013 0.000 1.081 38 N HN -0.382 7.817 8.380 0.036 0.203 0.557 39 E N -1.655 118.556 120.200 0.018 0.000 2.191 39 E HA 0.238 nan 4.350 nan 0.000 0.274 39 E C -0.364 176.266 176.600 0.049 0.000 0.948 39 E CA -1.489 54.908 56.400 -0.005 0.000 0.802 39 E CB 2.478 32.167 29.700 -0.019 0.000 1.137 39 E HN -0.351 8.333 8.360 0.048 -0.295 0.397 40 G N 0.561 109.335 108.800 -0.042 0.000 2.380 40 G HA2 0.091 nan 3.960 nan 0.000 0.262 40 G HA3 0.091 nan 3.960 nan 0.000 0.262 40 G C -0.660 174.266 174.900 0.043 0.000 1.243 40 G CA 0.110 45.167 45.100 -0.072 0.000 0.865 40 G HN 0.465 8.698 8.290 -0.095 0.000 0.513 41 F N -0.303 119.608 119.950 -0.064 0.000 2.831 41 F HA 0.465 nan 4.527 nan 0.000 0.334 41 F C -1.382 174.392 175.800 -0.043 0.000 1.071 41 F CA -1.485 56.484 58.000 -0.052 0.000 1.172 41 F CB 1.270 40.224 39.000 -0.077 0.000 1.054 41 F HN 0.011 8.023 8.300 -0.480 0.000 0.572 42 c N -1.501 116.753 118.600 -0.577 0.000 3.307 42 c HA 0.359 nan 4.570 nan 0.000 0.333 42 c C -1.294 172.606 174.090 -0.317 0.000 1.291 42 c CA -0.151 55.932 56.329 -0.410 0.000 1.273 42 c CB 4.325 46.504 42.510 -0.552 0.000 1.580 42 c HN -0.761 7.011 8.230 -0.764 0.000 0.481 43 G N -0.223 108.485 108.800 -0.152 0.000 2.557 43 G HA2 0.751 nan 3.960 nan 0.000 0.302 43 G HA3 0.751 nan 3.960 nan 0.000 0.302 43 G C -2.206 172.650 174.900 -0.073 0.000 1.311 43 G CA -1.410 43.659 45.100 -0.051 0.000 1.030 43 G HN 0.744 8.855 8.290 -0.130 0.100 0.509 44 G N -3.904 104.903 108.800 0.012 0.000 2.576 44 G HA2 0.424 nan 3.960 nan 0.000 0.290 44 G HA3 0.424 nan 3.960 nan 0.000 0.290 44 G C -2.448 172.515 174.900 0.106 0.000 1.442 44 G CA 0.361 45.480 45.100 0.032 0.000 0.792 44 G HN -0.597 7.728 8.290 0.059 0.000 0.491 45 T N 2.167 116.795 114.554 0.123 0.000 2.848 45 T HA 0.608 nan 4.350 nan 0.000 0.285 45 T C -0.533 174.267 174.700 0.166 0.000 0.995 45 T CA -0.594 61.613 62.100 0.178 0.000 0.970 45 T CB 2.150 71.102 68.868 0.140 0.000 0.976 45 T HN 0.542 8.739 8.240 0.101 0.103 0.441 46 I N 5.846 126.537 120.570 0.202 0.000 2.471 46 I HA 0.122 nan 4.170 nan 0.000 0.286 46 I C -0.272 175.944 176.117 0.163 0.000 1.079 46 I CA 0.924 62.336 61.300 0.187 0.000 1.398 46 I CB 0.035 38.156 38.000 0.202 0.000 1.403 46 I HN 0.863 9.120 8.210 0.261 0.109 0.530 47 L N 6.574 127.907 121.223 0.183 0.000 2.500 47 L HA 0.116 nan 4.340 nan 0.000 0.219 47 L C -0.356 176.633 176.870 0.198 0.000 1.057 47 L CA 0.538 55.471 54.840 0.154 0.000 0.854 47 L CB 1.245 43.400 42.059 0.159 0.000 1.078 47 L HN 0.592 8.951 8.230 0.215 0.000 0.480 48 S N -2.926 112.960 115.700 0.310 0.000 2.703 48 S HA 0.195 nan 4.470 nan 0.000 0.273 48 S C -1.268 173.593 174.600 0.435 0.000 1.178 48 S CA -0.675 57.770 58.200 0.408 0.000 0.838 48 S CB 1.610 65.028 63.200 0.363 0.000 1.178 48 S HN -0.671 7.825 8.310 0.309 0.000 0.494 49 E N -0.749 119.580 120.200 0.216 0.000 2.204 49 E HA -0.159 nan 4.350 nan 0.000 0.195 49 E C 0.210 176.562 176.600 -0.413 0.000 0.990 49 E CA 2.394 58.583 56.400 -0.352 0.000 0.821 49 E CB -0.023 29.331 29.700 -0.577 0.000 0.750 49 E HN 0.489 9.008 8.360 0.266 0.000 0.477 50 F N -2.879 117.009 119.950 -0.104 0.000 2.727 50 F HA 0.171 nan 4.527 nan 0.000 0.302 50 F C -0.905 174.594 175.800 -0.502 0.000 1.107 50 F CA 0.789 58.597 58.000 -0.320 0.000 1.277 50 F CB 2.602 41.338 39.000 -0.440 0.000 1.079 50 F HN -0.860 7.552 8.300 0.232 0.027 0.594 51 Y N -2.238 118.178 120.300 0.193 0.000 2.377 51 Y HA 0.484 nan 4.550 nan 0.000 0.339 51 Y C -1.501 174.467 175.900 0.112 0.000 1.011 51 Y CA -0.704 57.478 58.100 0.136 0.000 1.093 51 Y CB 2.133 40.660 38.460 0.111 0.000 1.201 51 Y HN -0.585 7.865 8.280 0.285 0.000 0.455 52 I N 1.371 122.086 120.570 0.242 0.000 2.545 52 I HA 0.655 nan 4.170 nan 0.000 0.292 52 I C -1.992 174.233 176.117 0.180 0.000 1.040 52 I CA -1.842 59.564 61.300 0.176 0.000 1.068 52 I CB 3.197 41.270 38.000 0.121 0.000 1.251 52 I HN 0.511 8.877 8.210 0.259 0.000 0.424 53 L N 7.124 128.436 121.223 0.148 0.000 2.309 53 L HA 0.705 nan 4.340 nan 0.000 0.282 53 L C -2.272 174.645 176.870 0.080 0.000 1.036 53 L CA -1.402 53.517 54.840 0.132 0.000 0.806 53 L CB 2.728 44.863 42.059 0.127 0.000 1.220 53 L HN 0.764 8.969 8.230 0.141 0.109 0.429 54 T N 6.542 121.124 114.554 0.047 0.000 2.645 54 T HA 0.476 nan 4.350 nan 0.000 0.300 54 T C -2.554 172.094 174.700 -0.088 0.000 1.210 54 T CA -1.547 60.532 62.100 -0.036 0.000 1.034 54 T CB 3.372 72.187 68.868 -0.090 0.000 1.537 54 T HN 0.649 8.934 8.240 0.075 0.000 0.492 55 A N -0.629 122.071 122.820 -0.201 0.000 2.309 55 A HA 0.516 nan 4.320 nan 0.000 0.298 55 A C 0.517 177.872 177.584 -0.380 0.000 1.165 55 A CA -1.494 50.368 52.037 -0.291 0.000 0.821 55 A CB 0.967 19.709 19.000 -0.431 0.000 1.102 55 A HN 0.355 8.362 8.150 -0.239 0.000 0.500 56 A N 5.225 127.796 122.820 -0.415 0.000 1.933 56 A HA -0.249 nan 4.320 nan 0.000 0.218 56 A C 1.783 179.011 177.584 -0.593 0.000 1.175 56 A CA 3.059 54.780 52.037 -0.527 0.000 0.628 56 A CB -0.583 17.918 19.000 -0.832 0.000 0.814 56 A HN 0.725 8.660 8.150 -0.368 -0.007 0.444 57 H N -4.548 114.135 119.070 -0.645 0.000 2.545 57 H HA -0.172 nan 4.556 nan 0.000 0.282 57 H C 1.510 176.372 175.328 -0.777 0.000 1.020 57 H CA 2.570 58.310 56.048 -0.512 0.000 1.243 57 H CB -0.563 29.164 29.762 -0.059 0.000 1.377 57 H HN 0.036 8.317 8.280 -0.555 -0.333 0.581 58 c N -0.842 117.338 118.600 -0.700 0.000 2.468 58 c HA -0.147 nan 4.570 nan 0.000 0.277 58 c C 1.988 175.916 174.090 -0.271 0.000 1.400 58 c CA 2.565 58.637 56.329 -0.429 0.000 1.770 58 c CB -1.223 41.046 42.510 -0.402 0.000 1.905 58 c HN -0.389 7.235 8.230 -0.729 0.169 0.519 59 L N -1.577 119.493 121.223 -0.255 0.000 2.191 59 L HA -0.241 nan 4.340 nan 0.000 0.212 59 L C 0.125 177.039 176.870 0.072 0.000 1.103 59 L CA 2.292 57.110 54.840 -0.038 0.000 0.769 59 L CB -0.198 41.907 42.059 0.076 0.000 0.908 59 L HN -0.603 7.292 8.230 -0.311 0.148 0.438 60 Y N -4.762 115.592 120.300 0.089 0.000 2.888 60 Y HA 0.156 nan 4.550 nan 0.000 0.341 60 Y C -0.211 175.714 175.900 0.042 0.000 1.241 60 Y CA -3.171 54.983 58.100 0.091 0.000 1.440 60 Y CB -2.075 36.468 38.460 0.139 0.000 1.517 60 Y HN -0.753 7.241 8.280 -0.438 0.023 0.518 61 A N 3.787 126.417 122.820 -0.317 0.000 2.630 61 A HA -0.277 nan 4.320 nan 0.000 0.231 61 A C -0.676 176.890 177.584 -0.030 0.000 1.023 61 A CA 0.594 52.421 52.037 -0.350 0.000 0.773 61 A CB 0.655 19.100 19.000 -0.925 0.000 0.923 61 A HN -0.045 8.020 8.150 -0.142 0.000 0.497 62 K N 1.235 121.639 120.400 0.006 0.000 1.980 62 K HA -0.124 nan 4.320 nan 0.000 0.208 62 K C 0.222 176.895 176.600 0.122 0.000 1.043 62 K CA 0.947 57.275 56.287 0.070 0.000 0.938 62 K CB 0.226 32.745 32.500 0.031 0.000 0.724 62 K HN 0.202 8.424 8.250 -0.047 0.000 0.438 63 R N -0.168 120.390 120.500 0.097 0.000 2.711 63 R HA 0.296 nan 4.340 nan 0.000 0.284 63 R C -2.301 174.116 176.300 0.195 0.000 0.968 63 R CA -0.815 55.315 56.100 0.050 0.000 0.924 63 R CB 1.167 31.463 30.300 -0.007 0.000 1.162 63 R HN -0.220 8.087 8.270 0.061 0.000 0.465 64 F N -3.787 116.218 119.950 0.093 0.000 2.741 64 F HA 0.462 nan 4.527 nan 0.000 0.311 64 F C -2.537 173.329 175.800 0.110 0.000 1.149 64 F CA -1.378 56.718 58.000 0.160 0.000 0.930 64 F CB 2.196 41.410 39.000 0.356 0.000 1.312 64 F HN -0.059 7.970 8.300 -0.450 0.000 0.450 65 K N -2.387 118.194 120.400 0.301 0.000 2.349 65 K HA 0.793 nan 4.320 nan 0.000 0.243 65 K C -1.618 175.127 176.600 0.241 0.000 1.058 65 K CA -1.919 54.469 56.287 0.168 0.000 0.871 65 K CB 4.168 36.718 32.500 0.084 0.000 1.337 65 K HN 0.017 8.501 8.250 0.390 0.000 0.469 66 V N -0.857 119.158 119.914 0.169 0.000 2.540 66 V HA 0.618 nan 4.120 nan 0.000 0.302 66 V C -1.598 174.558 176.094 0.104 0.000 1.035 66 V CA -1.409 60.968 62.300 0.127 0.000 0.873 66 V CB 2.271 34.167 31.823 0.121 0.000 0.992 66 V HN 0.663 8.836 8.190 0.154 0.110 0.428 67 R N 5.960 126.487 120.500 0.044 0.000 2.494 67 R HA 0.896 nan 4.340 nan 0.000 0.305 67 R C -1.999 174.327 176.300 0.044 0.000 0.959 67 R CA -1.231 54.891 56.100 0.036 0.000 0.864 67 R CB 2.935 33.208 30.300 -0.045 0.000 1.159 67 R HN 0.874 9.037 8.270 0.007 0.111 0.446 68 V N -0.043 119.920 119.914 0.080 0.000 3.126 68 V HA 0.911 nan 4.120 nan 0.000 0.314 68 V C -1.667 174.474 176.094 0.079 0.000 1.138 68 V CA -3.337 59.011 62.300 0.079 0.000 1.034 68 V CB 3.434 35.304 31.823 0.078 0.000 1.075 68 V HN 0.630 8.889 8.190 0.115 0.000 0.442 69 G N 0.255 109.098 108.800 0.073 0.000 2.660 69 G HA2 -0.339 nan 3.960 nan 0.000 0.247 69 G HA3 -0.339 nan 3.960 nan 0.000 0.247 69 G C -2.758 172.181 174.900 0.065 0.000 1.328 69 G CA -0.207 44.931 45.100 0.062 0.000 0.884 69 G HN 0.390 8.721 8.290 0.068 0.000 0.531 70 D N -2.587 117.845 120.400 0.055 0.000 2.665 70 D HA 0.258 nan 4.640 nan 0.000 0.287 70 D C -0.652 175.677 176.300 0.047 0.000 1.266 70 D CA -1.140 52.900 54.000 0.066 0.000 0.830 70 D CB 2.741 43.573 40.800 0.053 0.000 1.356 70 D HN -0.492 7.905 8.370 0.045 0.000 0.437 71 R N -4.097 116.434 120.500 0.052 0.000 2.427 71 R HA 0.093 nan 4.340 nan 0.000 0.262 71 R C 0.352 176.670 176.300 0.030 0.000 0.943 71 R CA -0.219 55.903 56.100 0.037 0.000 1.081 71 R CB -0.202 30.121 30.300 0.039 0.000 1.166 71 R HN 0.301 8.613 8.270 0.070 0.000 0.534 72 N N 3.726 122.443 118.700 0.028 0.000 2.895 72 N HA 0.135 nan 4.740 nan 0.000 0.277 72 N C -0.104 175.415 175.510 0.015 0.000 1.185 72 N CA -0.599 52.462 53.050 0.020 0.000 1.106 72 N CB -1.245 37.251 38.487 0.015 0.000 1.422 72 N HN -0.323 8.228 8.380 0.032 -0.151 0.521 73 T N -0.353 114.209 114.554 0.014 0.000 3.072 73 T HA -0.034 nan 4.350 nan 0.000 0.266 73 T C 1.671 176.377 174.700 0.010 0.000 1.127 73 T CA 1.479 63.587 62.100 0.012 0.000 1.107 73 T CB -0.079 68.796 68.868 0.011 0.000 0.910 73 T HN -0.058 8.157 8.240 0.016 0.034 0.513 74 E N 0.854 121.060 120.200 0.009 0.000 2.038 74 E HA -0.219 4.196 4.350 0.109 0.000 0.195 74 E C 2.344 178.948 176.600 0.006 0.000 1.000 74 E CA 1.457 57.861 56.400 0.007 0.000 0.803 74 E CB -0.234 29.470 29.700 0.006 0.000 0.750 74 E HN 0.344 nan 8.360 nan 0.000 0.448 75 Q N -1.114 118.689 119.800 0.005 0.000 2.212 75 Q HA -0.056 4.349 4.340 0.109 0.000 0.199 75 Q C -0.883 175.120 176.000 0.005 0.000 0.950 75 Q CA 0.468 56.273 55.803 0.003 0.000 0.863 75 Q CB 0.944 29.682 28.738 -0.000 0.000 0.944 75 Q HN 0.126 nan 8.270 nan 0.000 0.465 76 E N -2.696 117.509 120.200 0.007 0.000 2.381 76 E HA 0.087 nan 4.350 nan 0.000 0.286 76 E C -2.035 174.573 176.600 0.013 0.000 0.960 76 E CA -0.420 55.986 56.400 0.011 0.000 0.793 76 E CB 2.798 32.504 29.700 0.011 0.000 1.225 76 E HN -0.542 7.823 8.360 0.007 0.000 0.420 77 E N 2.942 123.150 120.200 0.014 0.000 2.318 77 E HA 0.131 nan 4.350 nan 0.000 0.265 77 E C -0.362 176.249 176.600 0.018 0.000 1.069 77 E CA -0.124 56.284 56.400 0.014 0.000 0.893 77 E CB 0.772 30.479 29.700 0.012 0.000 1.076 77 E HN 0.357 8.726 8.360 0.014 0.000 0.414 78 G N -0.464 108.346 108.800 0.018 0.000 3.675 78 G HA2 -0.174 nan 3.960 nan 0.000 0.206 78 G HA3 -0.174 nan 3.960 nan 0.000 0.206 78 G C -0.943 173.969 174.900 0.021 0.000 1.086 78 G CA -0.432 44.681 45.100 0.021 0.000 0.894 78 G HN 0.295 8.594 8.290 0.015 0.000 0.412 79 G N 1.518 110.331 108.800 0.022 0.000 2.645 79 G HA2 -0.460 nan 3.960 nan 0.000 0.239 79 G HA3 -0.460 nan 3.960 nan 0.000 0.239 79 G C -1.972 172.945 174.900 0.029 0.000 1.331 79 G CA -0.241 44.872 45.100 0.021 0.000 0.890 79 G HN -0.058 8.246 8.290 0.022 0.000 0.572 80 E N 0.220 120.434 120.200 0.023 0.000 2.242 80 E HA 0.366 nan 4.350 nan 0.000 0.275 80 E C -1.453 175.161 176.600 0.024 0.000 1.002 80 E CA -0.710 55.706 56.400 0.027 0.000 0.841 80 E CB 0.908 30.613 29.700 0.008 0.000 1.109 80 E HN 0.066 8.434 8.360 0.014 0.000 0.394 81 A N 3.466 126.319 122.820 0.055 0.000 2.356 81 A HA 0.474 nan 4.320 nan 0.000 0.310 81 A C -2.270 175.368 177.584 0.090 0.000 1.075 81 A CA -1.017 51.050 52.037 0.050 0.000 0.746 81 A CB 2.741 21.815 19.000 0.123 0.000 1.221 81 A HN 0.948 9.034 8.150 0.075 0.110 0.443 82 V N 3.252 123.154 119.914 -0.021 0.000 2.394 82 V HA 0.456 nan 4.120 nan 0.000 0.282 82 V C -0.534 175.504 176.094 -0.093 0.000 1.031 82 V CA -0.806 61.497 62.300 0.006 0.000 0.881 82 V CB 0.098 31.906 31.823 -0.025 0.000 0.982 82 V HN 0.335 8.476 8.190 -0.083 0.000 0.451 83 H N 6.054 125.117 119.070 -0.012 0.000 2.569 83 H HA 0.435 nan 4.556 nan 0.000 0.357 83 H C -1.121 174.199 175.328 -0.013 0.000 1.153 83 H CA -1.317 54.720 56.048 -0.019 0.000 1.193 83 H CB 3.686 33.434 29.762 -0.023 0.000 1.602 83 H HN 1.089 9.386 8.280 0.227 0.120 0.523 84 E N 0.958 121.199 120.200 0.068 0.000 2.313 84 E HA 0.317 nan 4.350 nan 0.000 0.272 84 E C -1.390 175.219 176.600 0.015 0.000 1.038 84 E CA -0.444 55.962 56.400 0.010 0.000 0.863 84 E CB 1.616 31.302 29.700 -0.022 0.000 1.060 84 E HN 0.524 8.909 8.360 0.041 0.000 0.402 85 V N 3.716 123.593 119.914 -0.061 0.000 2.406 85 V HA 0.037 nan 4.120 nan 0.000 0.272 85 V C -1.170 174.885 176.094 -0.065 0.000 1.043 85 V CA -0.095 62.169 62.300 -0.061 0.000 0.915 85 V CB -0.979 30.752 31.823 -0.153 0.000 0.988 85 V HN 0.679 8.792 8.190 -0.127 0.000 0.466 86 E N 7.973 128.158 120.200 -0.024 0.000 2.057 86 E HA -0.039 nan 4.350 nan 0.000 0.190 86 E C -0.116 176.473 176.600 -0.018 0.000 0.969 86 E CA 1.686 58.071 56.400 -0.025 0.000 0.812 86 E CB 1.544 31.233 29.700 -0.019 0.000 0.777 86 E HN 0.713 8.966 8.360 -0.004 0.104 0.455 87 V N 0.110 120.025 119.914 0.002 0.000 2.638 87 V HA 0.234 nan 4.120 nan 0.000 0.306 87 V C -1.704 174.438 176.094 0.080 0.000 1.052 87 V CA -0.849 61.471 62.300 0.034 0.000 0.885 87 V CB 2.554 34.400 31.823 0.040 0.000 0.999 87 V HN -0.464 7.726 8.190 -0.001 0.000 0.424 88 V N 5.080 125.054 119.914 0.100 0.000 2.370 88 V HA 0.640 nan 4.120 nan 0.000 0.283 88 V C -0.361 175.829 176.094 0.159 0.000 1.023 88 V CA -0.902 61.493 62.300 0.159 0.000 0.857 88 V CB 0.252 32.190 31.823 0.192 0.000 0.985 88 V HN 0.334 8.571 8.190 0.079 0.000 0.443 89 I N 9.213 129.895 120.570 0.187 0.000 2.464 89 I HA 0.271 nan 4.170 nan 0.000 0.277 89 I C -1.661 174.632 176.117 0.294 0.000 1.040 89 I CA -0.851 60.569 61.300 0.200 0.000 1.153 89 I CB 1.310 39.397 38.000 0.144 0.000 1.274 89 I HN 0.860 9.193 8.210 0.205 0.000 0.469 90 K N 6.753 127.308 120.400 0.258 0.000 2.174 90 K HA 0.109 nan 4.320 nan 0.000 0.275 90 K C -0.814 175.963 176.600 0.295 0.000 1.015 90 K CA -0.933 55.502 56.287 0.246 0.000 0.933 90 K CB 1.256 33.868 32.500 0.187 0.000 1.025 90 K HN 0.263 8.641 8.250 0.214 0.000 0.463 91 H N 5.401 124.520 119.070 0.080 0.000 3.026 91 H HA -0.046 nan 4.556 nan 0.000 0.289 91 H C 0.797 176.136 175.328 0.018 0.000 1.022 91 H CA 0.920 56.893 56.048 -0.125 0.000 1.477 91 H CB 0.750 30.148 29.762 -0.608 0.000 1.510 91 H HN -0.143 8.226 8.280 0.148 0.000 0.535 92 N N 8.057 126.788 118.700 0.052 0.000 2.513 92 N HA -0.232 nan 4.740 nan 0.000 0.187 92 N C 0.674 176.231 175.510 0.077 0.000 1.056 92 N CA 2.478 55.580 53.050 0.087 0.000 0.907 92 N CB 0.077 38.581 38.487 0.028 0.000 0.954 92 N HN 0.632 8.951 8.380 -0.101 0.000 0.445 93 R N -2.184 118.386 120.500 0.118 0.000 2.317 93 R HA -0.008 nan 4.340 nan 0.000 0.208 93 R C -0.268 175.969 176.300 -0.105 0.000 0.914 93 R CA -0.120 55.830 56.100 -0.251 0.000 1.060 93 R CB 0.587 30.258 30.300 -1.047 0.000 1.015 93 R HN -0.722 7.819 8.270 0.564 0.068 0.498 94 F N -0.028 119.935 119.950 0.023 0.000 2.518 94 F HA -0.117 nan 4.527 nan 0.000 0.359 94 F C -0.888 174.954 175.800 0.070 0.000 1.118 94 F CA 1.163 59.236 58.000 0.122 0.000 1.287 94 F CB 1.040 40.133 39.000 0.156 0.000 1.132 94 F HN -0.562 7.773 8.300 0.338 0.168 0.587 95 T N 5.993 119.912 114.554 -1.058 0.000 3.041 95 T HA 0.260 nan 4.350 nan 0.000 0.321 95 T C -1.251 172.723 174.700 -1.210 0.000 1.184 95 T CA -1.031 60.503 62.100 -0.943 0.000 1.050 95 T CB 1.563 70.170 68.868 -0.434 0.000 1.159 95 T HN 0.050 7.721 8.240 -0.948 0.000 0.469 96 K N 5.401 125.198 120.400 -1.006 0.000 2.525 96 K HA -0.006 nan 4.320 nan 0.000 0.192 96 K C 0.107 176.051 176.600 -1.093 0.000 1.029 96 K CA 1.667 57.308 56.287 -1.076 0.000 1.029 96 K CB -0.246 31.979 32.500 -0.459 0.000 0.814 96 K HN 0.455 8.246 8.250 -0.766 0.000 0.503 97 E N 0.369 120.148 120.200 -0.702 0.000 2.152 97 E HA -0.147 nan 4.350 nan 0.000 0.192 97 E C 0.723 177.013 176.600 -0.517 0.000 0.983 97 E CA 2.341 58.444 56.400 -0.494 0.000 0.818 97 E CB 0.551 30.059 29.700 -0.320 0.000 0.758 97 E HN -0.276 7.615 8.360 -0.631 0.091 0.467 98 T N -6.816 107.407 114.554 -0.550 0.000 2.954 98 T HA 0.144 nan 4.350 nan 0.000 0.252 98 T C 0.350 174.808 174.700 -0.404 0.000 0.983 98 T CA -0.354 61.505 62.100 -0.402 0.000 0.941 98 T CB 1.718 70.471 68.868 -0.190 0.000 1.141 98 T HN -0.690 7.181 8.240 -0.588 0.016 0.500 99 Y N -1.659 118.485 120.300 -0.260 0.000 4.490 99 Y HA -0.467 nan 4.550 nan 0.000 0.233 99 Y C -2.087 173.889 175.900 0.126 0.000 1.101 99 Y CA 0.330 58.390 58.100 -0.066 0.000 2.010 99 Y CB -2.798 35.442 38.460 -0.368 0.000 1.622 99 Y HN 0.074 7.939 8.280 -0.693 0.000 0.675 100 D N -1.382 119.112 120.400 0.156 0.000 2.313 100 D HA 0.083 nan 4.640 nan 0.000 0.247 100 D C 0.344 176.831 176.300 0.312 0.000 1.094 100 D CA -0.224 53.855 54.000 0.133 0.000 0.925 100 D CB 1.292 42.117 40.800 0.042 0.000 1.188 100 D HN -0.960 7.365 8.370 -0.004 0.043 0.430 101 F N -3.387 116.647 119.950 0.139 0.000 3.074 101 F HA -0.422 nan 4.527 nan 0.000 0.289 101 F C -1.023 174.776 175.800 -0.002 0.000 0.863 101 F CA 0.811 58.750 58.000 -0.103 0.000 1.121 101 F CB -1.391 37.459 39.000 -0.249 0.000 1.169 101 F HN 0.081 8.212 8.300 -0.282 0.000 0.570 102 D N 0.035 120.556 120.400 0.202 0.000 2.600 102 D HA 0.047 nan 4.640 nan 0.000 0.226 102 D C -0.947 175.267 176.300 -0.142 0.000 1.119 102 D CA 0.155 54.204 54.000 0.081 0.000 1.051 102 D CB -0.706 40.266 40.800 0.287 0.000 1.106 102 D HN 0.066 8.531 8.370 0.194 0.021 0.491 103 I N 0.657 121.076 120.570 -0.250 0.000 2.752 103 I HA 0.317 nan 4.170 nan 0.000 0.295 103 I C -3.051 172.993 176.117 -0.121 0.000 1.219 103 I CA -1.090 60.062 61.300 -0.247 0.000 1.030 103 I CB 3.764 41.465 38.000 -0.498 0.000 1.259 103 I HN -0.263 7.763 8.210 -0.225 0.049 0.423 104 A N 5.579 128.422 122.820 0.039 0.000 2.572 104 A HA 0.811 nan 4.320 nan 0.000 0.295 104 A C -2.998 174.745 177.584 0.265 0.000 1.072 104 A CA -1.224 50.932 52.037 0.198 0.000 0.691 104 A CB 4.038 23.088 19.000 0.083 0.000 1.291 104 A HN 0.485 8.649 8.150 0.023 0.000 0.404 105 V N 0.774 120.882 119.914 0.324 0.000 2.495 105 V HA 0.773 nan 4.120 nan 0.000 0.298 105 V C -1.606 174.641 176.094 0.256 0.000 1.031 105 V CA -1.071 61.385 62.300 0.259 0.000 0.871 105 V CB 2.485 34.404 31.823 0.161 0.000 0.988 105 V HN 0.611 8.922 8.190 0.379 0.106 0.432 106 L N 5.891 127.268 121.223 0.256 0.000 2.334 106 L HA 0.808 nan 4.340 nan 0.000 0.276 106 L C -1.534 175.430 176.870 0.155 0.000 1.014 106 L CA -1.305 53.664 54.840 0.214 0.000 0.815 106 L CB 2.558 44.743 42.059 0.210 0.000 1.268 106 L HN 0.925 9.201 8.230 0.254 0.107 0.428 107 R N 1.999 122.530 120.500 0.051 0.000 2.393 107 R HA 0.590 nan 4.340 nan 0.000 0.315 107 R C -1.446 174.816 176.300 -0.063 0.000 0.952 107 R CA -1.603 54.394 56.100 -0.172 0.000 0.842 107 R CB 2.553 32.755 30.300 -0.164 0.000 1.163 107 R HN 0.734 9.055 8.270 0.086 0.000 0.450 108 L N 6.010 127.216 121.223 -0.029 0.000 2.418 108 L HA 0.126 nan 4.340 nan 0.000 0.265 108 L C 0.207 177.170 176.870 0.155 0.000 1.143 108 L CA 0.116 54.997 54.840 0.068 0.000 0.809 108 L CB 0.647 42.724 42.059 0.031 0.000 1.124 108 L HN 0.585 8.760 8.230 -0.092 0.000 0.456 109 K N -0.525 119.947 120.400 0.119 0.000 2.057 109 K HA -0.190 nan 4.320 nan 0.000 0.206 109 K C 0.406 177.129 176.600 0.205 0.000 1.050 109 K CA 2.603 58.959 56.287 0.114 0.000 0.935 109 K CB 0.487 33.016 32.500 0.050 0.000 0.715 109 K HN 0.389 8.695 8.250 0.094 0.000 0.439 110 T N -4.844 109.813 114.554 0.172 0.000 2.856 110 T HA 0.555 nan 4.350 nan 0.000 0.283 110 T C -2.654 171.998 174.700 -0.079 0.000 1.008 110 T CA -3.572 58.587 62.100 0.099 0.000 0.997 110 T CB 1.041 69.919 68.868 0.017 0.000 0.992 110 T HN -0.305 8.039 8.240 0.173 0.000 0.454 111 P HA 0.253 nan 4.420 nan 0.000 0.272 111 P C -1.190 175.850 177.300 -0.434 0.000 1.223 111 P CA -0.772 61.741 63.100 -0.978 0.000 0.784 111 P CB 0.768 31.720 31.700 -1.246 0.000 0.923 112 I N 0.362 120.583 120.570 -0.582 0.000 2.474 112 I HA -0.005 nan 4.170 nan 0.000 0.287 112 I C 0.401 176.227 176.117 -0.486 0.000 1.048 112 I CA 0.173 61.216 61.300 -0.429 0.000 1.383 112 I CB 0.679 38.424 38.000 -0.425 0.000 1.412 112 I HN 0.300 7.957 8.210 -0.723 0.120 0.531 113 T N 4.564 119.002 114.554 -0.194 0.000 2.747 113 T HA 0.079 nan 4.350 nan 0.000 0.301 113 T C -0.254 174.441 174.700 -0.009 0.000 0.952 113 T CA -1.192 60.814 62.100 -0.156 0.000 0.983 113 T CB -0.694 68.145 68.868 -0.048 0.000 0.930 113 T HN 0.047 8.269 8.240 -0.031 0.000 0.494 114 F N 5.300 125.242 119.950 -0.013 0.000 2.450 114 F HA 0.158 nan 4.527 nan 0.000 0.339 114 F C 0.228 176.033 175.800 0.008 0.000 1.146 114 F CA -0.702 57.298 58.000 0.001 0.000 1.267 114 F CB 0.804 39.809 39.000 0.008 0.000 1.178 114 F HN -0.022 8.109 8.300 -0.282 0.000 0.585 115 R N -0.426 120.210 120.500 0.227 0.000 2.829 115 R HA 0.432 nan 4.340 nan 0.000 0.267 115 R C -0.448 175.891 176.300 0.066 0.000 1.051 115 R CA -1.386 54.783 56.100 0.115 0.000 0.927 115 R CB 1.628 31.977 30.300 0.082 0.000 1.292 115 R HN 0.259 8.561 8.270 0.232 0.107 0.445 116 M N -0.652 118.971 119.600 0.038 0.000 2.213 116 M HA -0.307 nan 4.480 nan 0.000 0.263 116 M C 0.517 176.811 176.300 -0.010 0.000 1.062 116 M CA 2.740 58.047 55.300 0.013 0.000 1.105 116 M CB 0.323 32.930 32.600 0.011 0.000 1.385 116 M HN 0.249 8.820 8.290 0.040 -0.257 0.417 117 N N -3.620 115.075 118.700 -0.007 0.000 2.270 117 N HA 0.073 nan 4.740 nan 0.000 0.198 117 N C -0.775 174.715 175.510 -0.035 0.000 1.117 117 N CA -0.195 52.833 53.050 -0.037 0.000 0.845 117 N CB 1.392 39.864 38.487 -0.026 0.000 0.980 117 N HN -0.501 8.134 8.380 0.012 -0.247 0.486 118 V N 0.276 120.192 119.914 0.004 0.000 2.538 118 V HA 0.146 nan 4.120 nan 0.000 0.265 118 V C -2.259 173.827 176.094 -0.013 0.000 0.977 118 V CA -0.916 61.412 62.300 0.046 0.000 0.852 118 V CB 0.186 32.093 31.823 0.140 0.000 1.058 118 V HN -0.680 7.327 8.190 0.015 0.192 0.462 119 A N 6.400 129.134 122.820 -0.144 0.000 2.515 119 A HA 0.762 nan 4.320 nan 0.000 0.296 119 A C -3.403 174.014 177.584 -0.278 0.000 1.094 119 A CA -2.783 48.989 52.037 -0.441 0.000 0.718 119 A CB 1.718 20.580 19.000 -0.230 0.000 1.307 119 A HN -0.384 7.600 8.150 -0.071 0.123 0.408 120 P HA 0.155 nan 4.420 nan 0.000 0.274 120 P C -1.556 175.741 177.300 -0.006 0.000 1.237 120 P CA -0.578 62.440 63.100 -0.137 0.000 0.793 120 P CB 0.730 32.335 31.700 -0.157 0.000 0.977 121 A N 0.900 123.696 122.820 -0.039 0.000 2.264 121 A HA 0.295 nan 4.320 nan 0.000 0.304 121 A C -0.666 176.792 177.584 -0.209 0.000 1.100 121 A CA -1.165 50.690 52.037 -0.304 0.000 0.839 121 A CB 1.424 20.105 19.000 -0.531 0.000 1.121 121 A HN 0.378 8.535 8.150 0.011 0.000 0.496 122 S N 0.005 115.549 115.700 -0.260 0.000 2.499 122 S HA 0.184 nan 4.470 nan 0.000 0.279 122 S C -0.788 173.741 174.600 -0.118 0.000 1.219 122 S CA -0.455 57.657 58.200 -0.147 0.000 1.062 122 S CB 0.906 64.027 63.200 -0.132 0.000 0.978 122 S HN 0.392 8.462 8.310 -0.399 0.000 0.489 123 L N 4.558 125.748 121.223 -0.055 0.000 2.467 123 L HA 0.015 nan 4.340 nan 0.000 0.270 123 L C -1.372 175.497 176.870 -0.002 0.000 1.205 123 L CA -1.932 52.898 54.840 -0.017 0.000 0.828 123 L CB -0.124 41.939 42.059 0.007 0.000 1.101 123 L HN 0.326 8.531 8.230 -0.042 0.000 0.479 124 P HA 0.176 nan 4.420 nan 0.000 0.277 124 P C -1.599 175.796 177.300 0.159 0.000 1.240 124 P CA -0.754 62.396 63.100 0.084 0.000 0.798 124 P CB 1.297 33.078 31.700 0.135 0.000 0.979 128 P HA 0.157 nan 4.420 nan 0.000 0.270 128 P C -2.192 174.812 177.300 -0.493 0.000 1.223 128 P CA -1.212 61.328 63.100 -0.933 0.000 0.785 128 P CB -0.064 31.209 31.700 -0.712 0.000 0.923 129 P HA 0.024 nan 4.420 nan 0.000 0.271 129 P C -1.452 175.710 177.300 -0.231 0.000 1.216 129 P CA -0.137 62.760 63.100 -0.339 0.000 0.771 129 P CB 0.386 31.779 31.700 -0.513 0.000 0.864 133 G N 4.926 113.707 108.800 -0.031 0.000 2.268 133 G HA2 -0.358 nan 3.960 nan 0.000 0.240 133 G HA3 -0.358 nan 3.960 nan 0.000 0.240 133 G C 0.094 174.973 174.900 -0.035 0.000 1.010 133 G CA 0.006 45.086 45.100 -0.033 0.000 0.618 133 G HN 0.374 8.532 8.290 -0.030 0.114 0.516 134 T N 4.511 119.043 114.554 -0.037 0.000 2.934 134 T HA -0.212 nan 4.350 nan 0.000 0.306 134 T C -0.482 174.196 174.700 -0.037 0.000 1.042 134 T CA 1.397 63.475 62.100 -0.036 0.000 1.145 134 T CB 0.268 69.109 68.868 -0.045 0.000 0.982 134 T HN -0.397 7.719 8.240 -0.038 0.101 0.544 135 K N 3.463 123.847 120.400 -0.026 0.000 2.205 135 K HA 0.557 nan 4.320 nan 0.000 0.279 135 K C -0.953 175.637 176.600 -0.017 0.000 1.027 135 K CA -0.869 55.406 56.287 -0.020 0.000 0.932 135 K CB 0.921 33.424 32.500 0.005 0.000 1.032 135 K HN 0.262 8.500 8.250 -0.020 0.000 0.466 136 c N 0.882 119.466 118.600 -0.027 0.000 2.889 136 c HA 0.690 nan 4.570 nan 0.000 0.307 136 c C -1.608 172.482 174.090 -0.001 0.000 1.251 136 c CA -1.191 55.123 56.329 -0.026 0.000 1.593 136 c CB 3.659 46.126 42.510 -0.072 0.000 2.104 136 c HN 0.404 8.609 8.230 -0.042 0.000 0.476 137 L N 1.734 122.975 121.223 0.029 0.000 2.298 137 L HA 0.832 nan 4.340 nan 0.000 0.284 137 L C -2.291 174.603 176.870 0.039 0.000 1.013 137 L CA -1.121 53.756 54.840 0.062 0.000 0.824 137 L CB 2.209 44.346 42.059 0.131 0.000 1.221 137 L HN 0.702 8.833 8.230 0.031 0.117 0.418 138 I N 8.117 128.686 120.570 -0.001 0.000 2.404 138 I HA 0.589 nan 4.170 nan 0.000 0.293 138 I C -1.825 174.273 176.117 -0.031 0.000 0.992 138 I CA -1.138 60.157 61.300 -0.008 0.000 1.149 138 I CB 1.528 39.515 38.000 -0.021 0.000 1.315 138 I HN 1.185 9.285 8.210 -0.002 0.109 0.446 139 S N 5.586 121.277 115.700 -0.015 0.000 2.595 139 S HA 0.804 nan 4.470 nan 0.000 0.281 139 S C -0.893 173.663 174.600 -0.073 0.000 1.117 139 S CA -2.164 55.979 58.200 -0.095 0.000 0.873 139 S CB 3.242 66.374 63.200 -0.113 0.000 1.108 139 S HN -0.132 8.200 8.310 0.038 0.000 0.477 140 G N -0.316 108.384 108.800 -0.167 0.000 2.368 140 G HA2 0.342 nan 3.960 nan 0.000 0.293 140 G HA3 0.342 nan 3.960 nan 0.000 0.293 140 G C -2.570 172.211 174.900 -0.199 0.000 1.467 140 G CA 0.554 45.598 45.100 -0.092 0.000 0.804 140 G HN -0.133 7.991 8.290 -0.276 0.000 0.535 141 W N 0.260 121.562 121.300 0.004 0.000 3.123 141 W HA 0.363 nan 4.660 nan 0.000 0.383 141 W C 0.287 176.878 176.519 0.120 0.000 1.102 141 W CA -1.375 55.995 57.345 0.042 0.000 1.865 141 W CB 0.685 30.168 29.460 0.039 0.000 1.111 141 W HN 0.455 8.827 8.180 0.319 0.000 0.621 142 G N -0.839 108.100 108.800 0.231 0.000 2.611 142 G HA2 -0.160 nan 3.960 nan 0.000 0.273 142 G HA3 -0.160 nan 3.960 nan 0.000 0.273 142 G C -0.672 174.138 174.900 -0.150 0.000 1.305 142 G CA -0.823 44.389 45.100 0.187 0.000 1.010 142 G HN -0.220 8.370 8.290 0.142 -0.214 0.509 143 N N -1.049 117.358 118.700 -0.488 0.000 2.356 143 N HA -0.163 nan 4.740 nan 0.000 0.252 143 N C 0.597 175.898 175.510 -0.348 0.000 1.241 143 N CA 0.985 53.561 53.050 -0.789 0.000 0.861 143 N CB 0.647 38.800 38.487 -0.556 0.000 1.075 143 N HN -0.272 7.976 8.380 -0.220 0.000 0.461 144 T N 0.107 114.480 114.554 -0.302 0.000 3.092 144 T HA 0.120 nan 4.350 nan 0.000 0.258 144 T C -1.115 173.516 174.700 -0.115 0.000 1.031 144 T CA -0.751 61.254 62.100 -0.159 0.000 0.925 144 T CB 0.307 69.104 68.868 -0.119 0.000 1.036 144 T HN 0.156 8.164 8.240 -0.388 0.000 0.544 145 A N 0.838 123.582 122.820 -0.128 0.000 2.318 145 A HA 0.547 nan 4.320 nan 0.000 0.324 145 A C -0.495 177.057 177.584 -0.054 0.000 1.170 145 A CA -1.401 50.592 52.037 -0.074 0.000 0.810 145 A CB 1.196 20.161 19.000 -0.059 0.000 1.198 145 A HN -0.603 7.657 8.150 -0.188 -0.223 0.484 146 S N 1.249 116.930 115.700 -0.033 0.000 2.359 146 S HA -0.207 nan 4.470 nan 0.000 0.224 146 S C -0.612 173.983 174.600 -0.008 0.000 1.035 146 S CA 2.001 60.190 58.200 -0.017 0.000 1.018 146 S CB 0.238 63.431 63.200 -0.011 0.000 0.876 146 S HN 0.317 8.608 8.310 -0.031 0.000 0.448 147 S N -0.122 115.575 115.700 -0.006 0.000 2.707 147 S HA 0.182 nan 4.470 nan 0.000 0.303 147 S C -0.748 173.856 174.600 0.006 0.000 1.132 147 S CA -0.381 57.822 58.200 0.005 0.000 1.046 147 S CB 0.968 64.173 63.200 0.008 0.000 1.004 147 S HN -0.551 7.753 8.310 -0.010 0.000 0.483 148 G N 2.155 110.964 108.800 0.015 0.000 2.384 148 G HA2 -0.241 nan 3.960 nan 0.000 0.668 148 G HA3 -0.241 nan 3.960 nan 0.000 0.668 148 G C -2.674 172.242 174.900 0.027 0.000 1.280 148 G CA -0.640 44.475 45.100 0.025 0.000 0.992 148 G HN 0.019 8.320 8.290 0.019 0.000 0.512 149 A N 0.262 123.116 122.820 0.056 0.000 2.310 149 A HA 0.317 nan 4.320 nan 0.000 0.304 149 A C -2.057 175.583 177.584 0.094 0.000 1.231 149 A CA -0.465 51.631 52.037 0.098 0.000 0.799 149 A CB 1.482 20.621 19.000 0.232 0.000 1.162 149 A HN -0.013 8.174 8.150 0.061 0.000 0.486 150 D N 5.181 125.561 120.400 -0.034 0.000 2.358 150 D HA 0.294 nan 4.640 nan 0.000 0.253 150 D C -2.033 174.203 176.300 -0.105 0.000 1.288 150 D CA -0.354 53.646 54.000 0.000 0.000 0.950 150 D CB 1.942 42.729 40.800 -0.021 0.000 1.197 150 D HN 0.231 8.861 8.370 -0.188 -0.372 0.550 151 Y N 3.133 123.466 120.300 0.055 0.000 2.310 151 Y HA 0.256 nan 4.550 nan 0.000 0.326 151 Y C -1.314 174.639 175.900 0.088 0.000 1.151 151 Y CA -2.600 55.547 58.100 0.078 0.000 1.195 151 Y CB 0.306 38.822 38.460 0.093 0.000 1.210 151 Y HN -0.079 8.439 8.280 0.396 0.000 0.483 152 P HA 0.168 nan 4.420 nan 0.000 0.279 152 P C -1.769 175.697 177.300 0.276 0.000 1.252 152 P CA -0.652 62.545 63.100 0.161 0.000 0.811 152 P CB 2.190 33.912 31.700 0.036 0.000 1.035 153 D N -1.231 119.293 120.400 0.207 0.000 2.346 153 D HA -0.067 nan 4.640 nan 0.000 0.206 153 D C -0.842 175.677 176.300 0.365 0.000 1.001 153 D CA 1.118 55.277 54.000 0.264 0.000 0.871 153 D CB 0.528 41.419 40.800 0.151 0.000 0.943 153 D HN 0.299 8.745 8.370 0.126 0.000 0.518 154 E N -3.129 117.148 120.200 0.128 0.000 2.288 154 E HA 0.044 nan 4.350 nan 0.000 0.268 154 E C -1.569 174.600 176.600 -0.718 0.000 0.885 154 E CA -1.570 54.754 56.400 -0.127 0.000 0.767 154 E CB 1.296 30.948 29.700 -0.079 0.000 1.220 154 E HN -0.574 7.781 8.360 0.059 0.040 0.427 155 L N 1.759 122.245 121.223 -1.230 0.000 2.540 155 L HA -0.074 nan 4.340 nan 0.000 0.276 155 L C -0.811 175.629 176.870 -0.717 0.000 1.212 155 L CA 1.094 55.084 54.840 -1.417 0.000 0.893 155 L CB 0.623 42.094 42.059 -0.981 0.000 1.138 155 L HN 0.303 8.008 8.230 -0.875 0.000 0.491 156 Q N 4.828 124.257 119.800 -0.619 0.000 2.214 156 Q HA 0.574 nan 4.340 nan 0.000 0.251 156 Q C -1.235 174.491 176.000 -0.456 0.000 0.936 156 Q CA -1.742 53.796 55.803 -0.441 0.000 0.894 156 Q CB 2.290 30.839 28.738 -0.315 0.000 1.252 156 Q HN 0.022 7.865 8.270 -0.711 0.000 0.448 157 c N 0.504 118.728 118.600 -0.627 0.000 2.712 157 c HA 0.874 nan 4.570 nan 0.000 0.308 157 c C -2.031 171.676 174.090 -0.637 0.000 1.201 157 c CA -0.540 55.377 56.329 -0.687 0.000 1.554 157 c CB 3.468 45.403 42.510 -0.958 0.000 2.117 157 c HN 0.690 8.486 8.230 -0.724 0.000 0.480 158 L N 1.845 122.921 121.223 -0.245 0.000 2.493 158 L HA 0.482 nan 4.340 nan 0.000 0.265 158 L C -2.748 174.182 176.870 0.101 0.000 0.954 158 L CA -0.170 54.665 54.840 -0.008 0.000 0.844 158 L CB 4.370 46.442 42.059 0.022 0.000 1.302 158 L HN 0.758 8.879 8.230 -0.180 0.000 0.405 159 D N 6.916 127.443 120.400 0.213 0.000 2.280 159 D HA 0.620 nan 4.640 nan 0.000 0.236 159 D C -1.872 174.543 176.300 0.191 0.000 1.082 159 D CA 0.098 54.203 54.000 0.174 0.000 0.834 159 D CB 1.964 42.877 40.800 0.188 0.000 1.100 159 D HN 0.264 8.805 8.370 0.285 0.000 0.486 160 A N 3.248 126.090 122.820 0.037 0.000 2.549 160 A HA 0.634 nan 4.320 nan 0.000 0.297 160 A C -3.347 174.098 177.584 -0.231 0.000 1.061 160 A CA -2.625 49.307 52.037 -0.174 0.000 0.690 160 A CB 2.726 21.563 19.000 -0.272 0.000 1.287 160 A HN 0.451 8.601 8.150 0.001 0.000 0.402 161 P HA 0.434 nan 4.420 nan 0.000 0.279 161 P C -1.254 175.932 177.300 -0.190 0.000 1.252 161 P CA -1.052 61.926 63.100 -0.204 0.000 0.811 161 P CB 0.767 32.362 31.700 -0.176 0.000 1.035 162 V N 0.468 120.329 119.914 -0.089 0.000 2.555 162 V HA 0.241 nan 4.120 nan 0.000 0.286 162 V C 0.124 176.203 176.094 -0.025 0.000 1.044 162 V CA 0.472 62.764 62.300 -0.013 0.000 1.026 162 V CB -0.321 31.537 31.823 0.058 0.000 0.981 162 V HN 0.037 8.186 8.190 -0.068 0.000 0.480 163 L N 6.578 127.794 121.223 -0.010 0.000 2.379 163 L HA 0.365 nan 4.340 nan 0.000 0.269 163 L C -0.601 176.286 176.870 0.029 0.000 1.084 163 L CA -0.891 53.943 54.840 -0.010 0.000 0.802 163 L CB 1.464 43.510 42.059 -0.021 0.000 1.175 163 L HN 0.278 8.509 8.230 0.002 0.000 0.448 164 S N -0.557 115.153 115.700 0.016 0.000 2.572 164 S HA -0.081 nan 4.470 nan 0.000 0.279 164 S C 1.145 175.768 174.600 0.039 0.000 1.341 164 S CA -0.331 57.882 58.200 0.022 0.000 1.043 164 S CB 1.354 64.560 63.200 0.010 0.000 0.887 164 S HN 0.055 8.367 8.310 0.004 0.000 0.516 165 Q N 5.166 124.991 119.800 0.043 0.000 2.181 165 Q HA -0.364 nan 4.340 nan 0.000 0.205 165 Q C 1.671 177.701 176.000 0.050 0.000 0.980 165 Q CA 3.241 59.078 55.803 0.056 0.000 0.862 165 Q CB -0.667 28.100 28.738 0.048 0.000 0.905 165 Q HN 0.817 9.106 8.270 0.032 0.000 0.429 166 A N -0.210 122.631 122.820 0.035 0.000 1.877 166 A HA -0.258 nan 4.320 nan 0.000 0.216 166 A C 2.290 179.893 177.584 0.033 0.000 1.186 166 A CA 2.915 54.971 52.037 0.031 0.000 0.620 166 A CB -0.875 18.137 19.000 0.020 0.000 0.822 166 A HN 0.197 8.339 8.150 0.028 0.025 0.443 167 K N -2.264 118.153 120.400 0.028 0.000 2.155 167 K HA -0.275 nan 4.320 nan 0.000 0.203 167 K C 1.778 178.401 176.600 0.039 0.000 1.052 167 K CA 2.945 59.246 56.287 0.023 0.000 0.948 167 K CB -0.006 32.502 32.500 0.014 0.000 0.728 167 K HN -0.589 7.676 8.250 0.026 0.000 0.448 168 c N 1.014 119.650 118.600 0.059 0.000 2.442 168 c HA -0.335 nan 4.570 nan 0.000 0.279 168 c C 1.755 175.930 174.090 0.142 0.000 1.237 168 c CA 3.625 60.014 56.329 0.100 0.000 1.722 168 c CB -1.480 41.083 42.510 0.088 0.000 2.056 168 c HN -0.125 8.045 8.230 0.053 0.092 0.469 169 E N -0.555 119.711 120.200 0.110 0.000 2.160 169 E HA -0.394 nan 4.350 nan 0.000 0.195 169 E C 1.521 178.176 176.600 0.093 0.000 0.991 169 E CA 2.623 59.093 56.400 0.117 0.000 0.810 169 E CB -0.235 29.515 29.700 0.084 0.000 0.742 169 E HN 0.225 8.530 8.360 0.087 0.107 0.466 170 A N -2.322 120.531 122.820 0.054 0.000 2.015 170 A HA -0.071 nan 4.320 nan 0.000 0.219 170 A C 1.307 178.879 177.584 -0.019 0.000 1.163 170 A CA 2.094 54.144 52.037 0.020 0.000 0.646 170 A CB -0.004 19.001 19.000 0.009 0.000 0.806 170 A HN -0.225 7.857 8.150 0.052 0.099 0.448 171 S N -1.681 113.999 115.700 -0.033 0.000 2.414 171 S HA -0.049 nan 4.470 nan 0.000 0.227 171 S C -0.622 173.712 174.600 -0.443 0.000 1.022 171 S CA 3.267 61.327 58.200 -0.233 0.000 0.958 171 S CB 1.144 64.209 63.200 -0.225 0.000 0.797 171 S HN -0.577 7.595 8.310 0.031 0.157 0.493 172 Y N -1.336 118.997 120.300 0.055 0.000 2.662 172 Y HA 0.315 nan 4.550 nan 0.000 0.358 172 Y C -2.689 173.277 175.900 0.110 0.000 1.041 172 Y CA -2.937 55.233 58.100 0.117 0.000 1.184 172 Y CB 0.489 39.066 38.460 0.195 0.000 1.114 172 Y HN -0.594 7.714 8.280 0.196 0.090 0.650 173 P HA -0.195 nan 4.420 nan 0.000 0.256 173 P C 0.442 177.818 177.300 0.126 0.000 1.173 173 P CA 1.316 64.485 63.100 0.115 0.000 0.768 173 P CB -0.474 31.266 31.700 0.066 0.000 0.758 174 G N 4.078 112.946 108.800 0.113 0.000 2.189 174 G HA2 -0.395 nan 3.960 nan 0.000 0.267 174 G HA3 -0.395 nan 3.960 nan 0.000 0.267 174 G C 0.215 175.181 174.900 0.111 0.000 0.975 174 G CA 0.680 45.836 45.100 0.093 0.000 0.644 174 G HN 0.564 8.918 8.290 0.106 0.000 0.537 175 K N -1.537 118.971 120.400 0.181 0.000 2.358 175 K HA 0.112 nan 4.320 nan 0.000 0.200 175 K C -0.829 175.931 176.600 0.267 0.000 1.030 175 K CA -0.293 56.116 56.287 0.204 0.000 1.097 175 K CB 0.967 33.644 32.500 0.296 0.000 0.862 175 K HN -0.359 7.949 8.250 0.222 0.075 0.534 176 I N 0.077 120.782 120.570 0.224 0.000 2.312 176 I HA 0.004 nan 4.170 nan 0.000 0.290 176 I C 0.030 176.224 176.117 0.128 0.000 1.008 176 I CA -1.895 59.522 61.300 0.195 0.000 1.226 176 I CB -0.900 37.198 38.000 0.163 0.000 1.371 176 I HN -0.397 7.878 8.210 0.196 0.053 0.468 177 T N 1.467 116.089 114.554 0.114 0.000 2.897 177 T HA 0.370 nan 4.350 nan 0.000 0.278 177 T C 1.819 176.542 174.700 0.039 0.000 0.981 177 T CA -2.107 60.025 62.100 0.055 0.000 0.973 177 T CB 2.696 71.570 68.868 0.010 0.000 1.092 177 T HN -0.342 7.988 8.240 0.151 0.000 0.543 178 S N 0.230 115.931 115.700 0.000 0.000 2.474 178 S HA -0.199 nan 4.470 nan 0.000 0.235 178 S C 0.839 175.419 174.600 -0.034 0.000 0.997 178 S CA 3.060 61.254 58.200 -0.010 0.000 0.949 178 S CB -0.489 62.695 63.200 -0.026 0.000 0.766 178 S HN 0.542 8.846 8.310 -0.010 0.000 0.517 179 N N 1.445 120.100 118.700 -0.075 0.000 2.314 179 N HA 0.117 nan 4.740 nan 0.000 0.200 179 N C -1.709 173.863 175.510 0.104 0.000 1.135 179 N CA -0.018 52.980 53.050 -0.088 0.000 0.835 179 N CB 0.655 38.982 38.487 -0.268 0.000 0.989 179 N HN -0.627 7.653 8.380 -0.089 0.047 0.478 180 M N -1.014 118.671 119.600 0.142 0.000 2.591 180 M HA 0.602 nan 4.480 nan 0.000 0.306 180 M C -2.497 173.987 176.300 0.306 0.000 1.190 180 M CA -0.236 55.199 55.300 0.224 0.000 0.889 180 M CB 4.693 37.391 32.600 0.163 0.000 1.728 180 M HN -0.572 7.589 8.290 0.095 0.186 0.458 181 F N -3.727 116.243 119.950 0.032 0.000 2.654 181 F HA 0.683 nan 4.527 nan 0.000 0.308 181 F C -2.704 173.122 175.800 0.044 0.000 1.108 181 F CA -1.889 56.125 58.000 0.024 0.000 0.957 181 F CB 2.478 41.488 39.000 0.017 0.000 1.309 181 F HN 0.121 8.566 8.300 0.242 0.000 0.446 182 c N 0.657 119.231 118.600 -0.043 0.000 2.380 182 c HA 0.844 nan 4.570 nan 0.000 0.393 182 c C 0.036 174.033 174.090 -0.155 0.000 1.284 182 c CA -0.956 55.297 56.329 -0.128 0.000 2.033 182 c CB 2.357 44.849 42.510 -0.030 0.000 2.165 182 c HN 0.483 8.790 8.230 0.128 0.000 0.540 183 G N 0.542 109.160 108.800 -0.303 0.000 2.482 183 G HA2 -0.218 nan 3.960 nan 0.000 0.214 183 G HA3 -0.218 nan 3.960 nan 0.000 0.214 183 G C -1.763 172.741 174.900 -0.659 0.000 1.271 183 G CA -0.114 44.758 45.100 -0.380 0.000 0.944 183 G HN -0.135 7.933 8.290 -0.371 0.000 0.568 184 F N 0.381 120.337 119.950 0.009 0.000 2.518 184 F HA 0.341 nan 4.527 nan 0.000 0.323 184 F C 0.684 176.484 175.800 -0.001 0.000 1.129 184 F CA -1.204 56.798 58.000 0.003 0.000 0.920 184 F CB 1.723 40.724 39.000 0.002 0.000 1.160 184 F HN -0.007 8.408 8.300 0.193 0.000 0.440 185 L N 2.457 123.764 121.223 0.141 0.000 2.275 185 L HA -0.305 nan 4.340 nan 0.000 0.215 185 L C 1.422 178.336 176.870 0.074 0.000 1.119 185 L CA 2.684 57.569 54.840 0.074 0.000 0.790 185 L CB -0.263 41.820 42.059 0.041 0.000 0.919 185 L HN 0.676 8.983 8.230 0.128 0.000 0.443 186 E N -2.263 118.000 120.200 0.106 0.000 2.024 186 E HA -0.117 nan 4.350 nan 0.000 0.190 186 E C 1.197 177.824 176.600 0.044 0.000 0.974 186 E CA 1.861 58.295 56.400 0.058 0.000 0.810 186 E CB 0.482 30.207 29.700 0.043 0.000 0.775 186 E HN 0.228 8.651 8.360 0.168 0.038 0.453 187 G N -2.031 106.765 108.800 -0.005 0.000 2.481 187 G HA2 -0.232 nan 3.960 nan 0.000 0.200 187 G HA3 -0.232 nan 3.960 nan 0.000 0.200 187 G C -1.551 173.318 174.900 -0.052 0.000 1.012 187 G CA -0.309 44.761 45.100 -0.050 0.000 0.676 187 G HN 0.059 8.239 8.290 0.013 0.117 0.488 188 K N 1.894 122.286 120.400 -0.012 0.000 2.541 188 K HA 0.381 nan 4.320 nan 0.000 0.250 188 K C -2.639 174.084 176.600 0.205 0.000 0.950 188 K CA -0.979 55.341 56.287 0.055 0.000 0.805 188 K CB 2.423 34.885 32.500 -0.063 0.000 1.166 188 K HN -0.371 7.897 8.250 0.030 0.000 0.430 189 D N 1.459 121.934 120.400 0.124 0.000 2.725 189 D HA 0.363 nan 4.640 nan 0.000 0.292 189 D C -1.666 174.672 176.300 0.064 0.000 1.288 189 D CA -0.655 53.414 54.000 0.114 0.000 0.784 189 D CB 3.813 44.659 40.800 0.077 0.000 1.308 189 D HN -0.162 8.251 8.370 0.072 0.000 0.429 190 S N -1.181 114.556 115.700 0.062 0.000 2.671 190 S HA 0.751 nan 4.470 nan 0.000 0.272 190 S C -1.213 173.380 174.600 -0.012 0.000 1.174 190 S CA -0.934 57.285 58.200 0.031 0.000 1.004 190 S CB 1.375 64.612 63.200 0.061 0.000 1.077 190 S HN 0.209 8.567 8.310 0.080 0.000 0.553 191 C N -1.886 117.404 119.300 -0.017 0.000 3.266 191 C HA 0.280 nan 4.460 nan 0.000 0.369 191 C C -1.397 173.600 174.990 0.012 0.000 1.580 191 C CA -0.510 58.497 59.018 -0.019 0.000 1.165 191 C CB 2.170 29.884 27.740 -0.043 0.000 1.835 191 C HN -0.142 8.316 8.230 -0.004 -0.230 0.433 192 Q N 2.159 121.979 119.800 0.034 0.000 2.304 192 Q HA -0.164 nan 4.340 nan 0.000 0.301 192 Q C 1.047 177.147 176.000 0.166 0.000 1.063 192 Q CA 2.288 58.152 55.803 0.102 0.000 0.947 192 Q CB 0.069 28.886 28.738 0.131 0.000 1.201 192 Q HN 0.665 8.944 8.270 0.015 0.000 0.389 193 G N 4.664 113.574 108.800 0.184 0.000 2.234 193 G HA2 -0.393 nan 3.960 nan 0.000 0.235 193 G HA3 -0.393 nan 3.960 nan 0.000 0.235 193 G C 0.322 175.299 174.900 0.128 0.000 0.997 193 G CA 0.894 46.119 45.100 0.208 0.000 0.623 193 G HN 0.721 9.111 8.290 0.166 0.000 0.514 194 D N 1.464 121.920 120.400 0.094 0.000 2.333 194 D HA 0.033 nan 4.640 nan 0.000 0.208 194 D C 0.277 176.597 176.300 0.034 0.000 0.984 194 D CA 1.294 55.332 54.000 0.063 0.000 0.873 194 D CB 0.449 41.278 40.800 0.047 0.000 0.935 194 D HN -0.181 8.154 8.370 0.091 0.089 0.521 195 S N -0.736 114.979 115.700 0.024 0.000 2.599 195 S HA -0.302 nan 4.470 nan 0.000 0.303 195 S C 1.147 175.682 174.600 -0.109 0.000 1.267 195 S CA 2.456 60.639 58.200 -0.028 0.000 1.055 195 S CB -0.248 62.925 63.200 -0.044 0.000 0.790 195 S HN -0.146 8.160 8.310 0.059 0.039 0.500 196 G N 4.688 113.433 108.800 -0.091 0.000 2.268 196 G HA2 -0.402 nan 3.960 nan 0.000 0.240 196 G HA3 -0.402 nan 3.960 nan 0.000 0.240 196 G C -0.079 174.824 174.900 0.004 0.000 1.010 196 G CA 0.073 45.123 45.100 -0.084 0.000 0.618 196 G HN 0.357 8.512 8.290 -0.052 0.104 0.516 197 G N 2.710 111.530 108.800 0.033 0.000 2.664 197 G HA2 -0.009 nan 3.960 nan 0.000 0.242 197 G HA3 -0.009 nan 3.960 nan 0.000 0.242 197 G C -2.320 172.650 174.900 0.117 0.000 1.225 197 G CA -1.342 43.808 45.100 0.083 0.000 0.849 197 G HN -0.172 8.012 8.290 0.016 0.115 0.581 198 P HA 0.336 nan 4.420 nan 0.000 0.281 198 P C -1.749 175.614 177.300 0.107 0.000 1.249 198 P CA -0.597 62.591 63.100 0.148 0.000 0.810 198 P CB 1.080 32.937 31.700 0.261 0.000 1.008 199 V N 1.000 120.941 119.914 0.045 0.000 2.340 199 V HA 0.321 nan 4.120 nan 0.000 0.277 199 V C -1.249 174.832 176.094 -0.022 0.000 1.017 199 V CA -0.637 61.643 62.300 -0.034 0.000 0.820 199 V CB 0.782 32.512 31.823 -0.156 0.000 1.028 199 V HN -0.283 7.934 8.190 0.044 0.000 0.436 200 V N 6.938 126.848 119.914 -0.007 0.000 2.350 200 V HA 0.603 nan 4.120 nan 0.000 0.276 200 V C -1.019 175.057 176.094 -0.030 0.000 1.028 200 V CA -1.362 60.898 62.300 -0.068 0.000 0.860 200 V CB 1.147 32.903 31.823 -0.112 0.000 0.990 200 V HN 0.434 8.656 8.190 0.052 0.000 0.453 201 c N 8.625 127.192 118.600 -0.055 0.000 2.301 201 c HA 0.463 nan 4.570 nan 0.000 0.323 201 c C -0.094 173.966 174.090 -0.050 0.000 1.265 201 c CA -1.703 54.602 56.329 -0.040 0.000 1.503 201 c CB 0.245 42.730 42.510 -0.042 0.000 2.195 201 c HN 0.783 8.966 8.230 -0.078 0.000 0.477 202 N N 6.436 125.119 118.700 -0.028 0.000 2.725 202 N HA -0.358 nan 4.740 nan 0.000 0.251 202 N C -0.079 175.405 175.510 -0.043 0.000 1.031 202 N CA 0.961 53.994 53.050 -0.027 0.000 0.720 202 N CB -1.862 36.603 38.487 -0.036 0.000 0.930 202 N HN 0.993 9.367 8.380 -0.009 0.000 0.543 203 G N -7.600 101.169 108.800 -0.052 0.000 2.179 203 G HA2 -0.531 nan 3.960 nan 0.000 0.260 203 G HA3 -0.531 nan 3.960 nan 0.000 0.260 203 G C -0.937 173.857 174.900 -0.177 0.000 0.977 203 G CA 0.178 45.219 45.100 -0.097 0.000 0.641 203 G HN 0.447 8.719 8.290 -0.030 0.000 0.533 210 Q N 1.418 121.210 119.800 -0.014 0.000 2.392 210 Q HA 0.268 nan 4.340 nan 0.000 0.219 210 Q C -0.624 175.477 176.000 0.168 0.000 0.895 210 Q CA -0.069 55.738 55.803 0.007 0.000 0.929 210 Q CB 2.497 31.196 28.738 -0.064 0.000 1.077 210 Q HN 0.599 8.854 8.270 -0.025 0.000 0.532 211 G N -3.999 104.946 108.800 0.241 0.000 2.684 211 G HA2 0.376 nan 3.960 nan 0.000 0.290 211 G HA3 0.376 nan 3.960 nan 0.000 0.290 211 G C -3.322 171.713 174.900 0.227 0.000 1.425 211 G CA -0.273 45.048 45.100 0.368 0.000 0.822 211 G HN -0.663 7.705 8.290 0.130 0.000 0.482 212 V N -0.486 119.588 119.914 0.267 0.000 2.588 212 V HA 0.462 nan 4.120 nan 0.000 0.304 212 V C -0.295 175.946 176.094 0.246 0.000 1.042 212 V CA -1.263 61.152 62.300 0.192 0.000 0.877 212 V CB 3.339 35.231 31.823 0.114 0.000 0.996 212 V HN -0.323 8.068 8.190 0.336 0.000 0.425 213 V N 6.961 127.007 119.914 0.220 0.000 2.557 213 V HA -0.089 nan 4.120 nan 0.000 0.301 213 V C -0.772 175.305 176.094 -0.028 0.000 1.026 213 V CA 1.543 63.899 62.300 0.094 0.000 1.137 213 V CB -1.171 30.704 31.823 0.087 0.000 0.917 213 V HN 0.308 8.606 8.190 0.180 0.000 0.484 214 S N 8.050 123.639 115.700 -0.184 0.000 3.334 214 S HA 0.571 nan 4.470 nan 0.000 0.224 214 S C -1.074 173.564 174.600 0.063 0.000 0.959 214 S CA -0.062 58.158 58.200 0.034 0.000 0.815 214 S CB 1.728 64.998 63.200 0.116 0.000 0.861 214 S HN 0.078 8.071 8.310 -0.530 0.000 0.596 215 W N -1.278 119.822 121.300 -0.333 0.000 2.923 215 W HA 0.281 nan 4.660 nan 0.000 0.373 215 W C -2.953 173.354 176.519 -0.353 0.000 1.205 215 W CA -0.426 56.704 57.345 -0.358 0.000 1.180 215 W CB 2.417 31.624 29.460 -0.422 0.000 1.477 215 W HN 0.034 7.869 8.180 -0.575 0.000 0.581 216 G N -1.288 107.524 108.800 0.019 0.000 2.356 216 G HA2 -0.102 nan 3.960 nan 0.000 0.294 216 G HA3 -0.102 nan 3.960 nan 0.000 0.294 216 G C -2.327 172.728 174.900 0.258 0.000 1.423 216 G CA -0.176 44.841 45.100 -0.139 0.000 0.806 216 G HN -0.295 8.191 8.290 0.326 0.000 0.527 220 A N 2.476 125.312 122.820 0.027 0.000 2.403 220 A HA -0.362 nan 4.320 nan 0.000 0.356 220 A C 0.552 178.153 177.584 0.029 0.000 1.499 220 A CA 1.148 53.206 52.037 0.035 0.000 1.268 220 A CB -0.340 18.670 19.000 0.017 0.000 0.813 220 A HN -0.085 8.343 8.150 0.029 -0.260 0.369 221 Q N -1.683 118.134 119.800 0.029 0.000 2.354 221 Q HA -0.073 nan 4.340 nan 0.000 0.244 221 Q C 0.124 176.133 176.000 0.014 0.000 0.969 221 Q CA -1.336 54.478 55.803 0.018 0.000 0.885 221 Q CB 0.857 29.606 28.738 0.018 0.000 1.241 221 Q HN -0.048 8.243 8.270 0.035 0.000 0.461 222 K N 1.358 121.761 120.400 0.004 0.000 2.451 222 K HA -0.254 nan 4.320 nan 0.000 0.280 222 K C 0.176 176.763 176.600 -0.021 0.000 1.020 222 K CA 1.103 57.390 56.287 0.001 0.000 1.008 222 K CB -0.115 32.383 32.500 -0.003 0.000 0.917 222 K HN 0.352 8.603 8.250 0.002 0.000 0.478 223 N N 1.502 120.190 118.700 -0.019 0.000 2.753 223 N HA -0.328 nan 4.740 nan 0.000 0.251 223 N C -0.993 174.439 175.510 -0.130 0.000 1.097 223 N CA 1.918 54.932 53.050 -0.059 0.000 0.786 223 N CB -0.666 37.779 38.487 -0.069 0.000 1.137 223 N HN 0.753 9.013 8.380 0.006 0.123 0.566 224 K N 0.768 121.120 120.400 -0.079 0.000 2.762 224 K HA 0.330 nan 4.320 nan 0.000 0.180 224 K C -2.904 173.740 176.600 0.072 0.000 1.067 224 K CA -2.648 53.587 56.287 -0.087 0.000 0.973 224 K CB 0.969 33.447 32.500 -0.036 0.000 1.290 224 K HN -0.352 7.828 8.250 -0.024 0.056 0.604 225 P HA 0.011 nan 4.420 nan 0.000 0.274 225 P C -0.073 177.226 177.300 -0.002 0.000 1.237 225 P CA -1.032 62.110 63.100 0.070 0.000 0.793 225 P CB 1.040 32.765 31.700 0.041 0.000 0.977 226 G N -1.742 107.009 108.800 -0.083 0.000 2.432 226 G HA2 -0.042 nan 3.960 nan 0.000 0.239 226 G HA3 -0.042 nan 3.960 nan 0.000 0.239 226 G C -1.261 173.267 174.900 -0.619 0.000 1.291 226 G CA -0.164 44.714 45.100 -0.370 0.000 0.863 226 G HN -0.360 8.012 8.290 0.006 -0.078 0.560 227 V N 3.421 122.692 119.914 -1.072 0.000 2.398 227 V HA 0.602 nan 4.120 nan 0.000 0.286 227 V C -0.921 174.522 176.094 -1.085 0.000 1.026 227 V CA -0.843 60.799 62.300 -1.097 0.000 0.868 227 V CB 0.585 31.322 31.823 -1.809 0.000 0.982 227 V HN 0.495 8.017 8.190 -1.114 0.000 0.443 228 Y N 5.225 125.196 120.300 -0.548 0.000 2.524 228 Y HA 0.497 nan 4.550 nan 0.000 0.344 228 Y C -0.215 175.656 175.900 -0.049 0.000 1.012 228 Y CA -2.511 55.374 58.100 -0.359 0.000 1.068 228 Y CB 3.425 41.527 38.460 -0.597 0.000 1.249 228 Y HN 0.904 8.941 8.280 -0.405 0.000 0.468 229 T N 4.160 118.865 114.554 0.252 0.000 2.834 229 T HA -0.018 nan 4.350 nan 0.000 0.298 229 T C -0.574 174.426 174.700 0.501 0.000 0.966 229 T CA 1.185 63.476 62.100 0.317 0.000 1.141 229 T CB -0.196 68.784 68.868 0.186 0.000 0.905 229 T HN 0.344 8.710 8.240 0.211 0.000 0.535 230 K N 8.473 129.173 120.400 0.500 0.000 2.167 230 K HA 0.042 nan 4.320 nan 0.000 0.275 230 K C 1.245 178.025 176.600 0.299 0.000 1.103 230 K CA -0.492 55.991 56.287 0.327 0.000 0.963 230 K CB -0.176 32.397 32.500 0.121 0.000 1.243 230 K HN 0.168 8.577 8.250 0.430 0.099 0.407 231 V N 6.633 126.725 119.914 0.296 0.000 2.453 231 V HA -0.420 nan 4.120 nan 0.000 0.252 231 V C 1.678 177.905 176.094 0.222 0.000 1.068 231 V CA 3.844 66.322 62.300 0.298 0.000 1.070 231 V CB -1.027 30.914 31.823 0.197 0.000 0.664 231 V HN 0.148 8.515 8.190 0.295 0.000 0.461 232 Y N 0.216 120.517 120.300 0.002 0.000 2.256 232 Y HA -0.441 nan 4.550 nan 0.000 0.288 232 Y C 1.649 177.517 175.900 -0.054 0.000 1.155 232 Y CA 3.505 61.578 58.100 -0.045 0.000 1.203 232 Y CB -0.293 38.094 38.460 -0.122 0.000 0.980 232 Y HN 0.013 8.367 8.280 0.168 0.026 0.530 233 N N -1.909 116.705 118.700 -0.143 0.000 2.512 233 N HA -0.193 nan 4.740 nan 0.000 0.183 233 N C 0.568 175.811 175.510 -0.445 0.000 1.073 233 N CA 1.715 54.544 53.050 -0.369 0.000 0.911 233 N CB -0.041 38.148 38.487 -0.498 0.000 0.964 233 N HN -0.334 8.020 8.380 -0.012 0.019 0.447 234 Y N -3.777 116.539 120.300 0.027 0.000 2.531 234 Y HA 0.104 nan 4.550 nan 0.000 0.249 234 Y C 0.246 176.250 175.900 0.175 0.000 1.168 234 Y CA -0.304 57.896 58.100 0.166 0.000 1.226 234 Y CB 0.155 38.746 38.460 0.219 0.000 1.177 234 Y HN -0.289 7.838 8.280 0.062 0.191 0.527 235 V N 1.679 121.658 119.914 0.109 0.000 2.332 235 V HA -0.553 nan 4.120 nan 0.000 0.248 235 V C 1.592 177.727 176.094 0.068 0.000 1.055 235 V CA 5.308 67.638 62.300 0.050 0.000 1.038 235 V CB -0.498 31.266 31.823 -0.098 0.000 0.651 235 V HN -0.636 7.474 8.190 -0.041 0.055 0.450 236 K N -1.304 119.133 120.400 0.062 0.000 2.057 236 K HA -0.312 nan 4.320 nan 0.000 0.206 236 K C 1.545 178.224 176.600 0.131 0.000 1.050 236 K CA 3.238 59.565 56.287 0.066 0.000 0.935 236 K CB -0.219 32.313 32.500 0.054 0.000 0.715 236 K HN -0.140 8.119 8.250 0.022 0.004 0.439 237 W N -1.153 120.207 121.300 0.101 0.000 2.358 237 W HA -0.284 nan 4.660 nan 0.000 0.303 237 W C 1.905 178.471 176.519 0.078 0.000 1.208 237 W CA 3.110 60.536 57.345 0.135 0.000 1.274 237 W CB 0.095 29.752 29.460 0.327 0.000 1.138 237 W HN -0.419 8.028 8.180 0.445 0.000 0.515 238 I N -0.937 119.719 120.570 0.143 0.000 2.142 238 I HA -0.742 nan 4.170 nan 0.000 0.240 238 I C 1.941 177.909 176.117 -0.249 0.000 1.078 238 I CA 4.469 65.697 61.300 -0.120 0.000 1.343 238 I CB -0.202 37.860 38.000 0.102 0.000 1.046 238 I HN 0.479 8.937 8.210 0.413 0.000 0.405 239 K N -0.666 119.655 120.400 -0.131 0.000 2.032 239 K HA -0.430 nan 4.320 nan 0.000 0.209 239 K C 2.763 179.248 176.600 -0.192 0.000 1.048 239 K CA 3.861 60.062 56.287 -0.142 0.000 0.927 239 K CB -0.308 32.148 32.500 -0.074 0.000 0.712 239 K HN -0.106 8.118 8.250 -0.042 0.000 0.441 240 N N -1.072 117.515 118.700 -0.188 0.000 2.270 240 N HA -0.125 nan 4.740 nan 0.000 0.181 240 N C 2.396 177.736 175.510 -0.282 0.000 1.016 240 N CA 3.144 56.081 53.050 -0.189 0.000 0.870 240 N CB 0.001 38.410 38.487 -0.131 0.000 0.979 240 N HN -0.185 8.104 8.380 -0.152 0.000 0.431 241 T N 3.699 117.975 114.554 -0.464 0.000 2.821 241 T HA -0.215 nan 4.350 nan 0.000 0.267 241 T C 2.049 176.492 174.700 -0.427 0.000 1.046 241 T CA 4.635 66.405 62.100 -0.551 0.000 1.139 241 T CB -0.379 67.875 68.868 -1.024 0.000 0.871 241 T HN -0.178 7.744 8.240 -0.530 0.000 0.454 242 I N 0.299 120.581 120.570 -0.480 0.000 2.315 242 I HA -0.443 nan 4.170 nan 0.000 0.248 242 I C 0.546 176.463 176.117 -0.333 0.000 1.117 242 I CA 3.375 64.322 61.300 -0.588 0.000 1.404 242 I CB -0.192 37.384 38.000 -0.706 0.000 1.071 242 I HN -0.188 7.736 8.210 -0.476 0.000 0.419 243 A N -2.922 119.755 122.820 -0.238 0.000 2.014 243 A HA -0.144 nan 4.320 nan 0.000 0.218 243 A C 2.257 179.773 177.584 -0.114 0.000 1.163 243 A CA 2.368 54.321 52.037 -0.141 0.000 0.652 243 A CB -0.345 18.587 19.000 -0.113 0.000 0.808 243 A HN -0.374 7.548 8.150 -0.257 0.074 0.449 244 A N -1.482 121.255 122.820 -0.138 0.000 2.014 244 A HA -0.151 nan 4.320 nan 0.000 0.218 244 A C 0.864 178.402 177.584 -0.077 0.000 1.163 244 A CA 2.404 54.379 52.037 -0.102 0.000 0.652 244 A CB -0.142 18.787 19.000 -0.118 0.000 0.808 244 A HN 0.199 8.024 8.150 -0.186 0.213 0.449 245 N N -3.745 114.906 118.700 -0.082 0.000 2.273 245 N HA 0.248 nan 4.740 nan 0.000 0.231 245 N C -1.895 173.619 175.510 0.008 0.000 1.134 245 N CA 0.138 53.174 53.050 -0.024 0.000 0.856 245 N CB 1.475 39.971 38.487 0.015 0.000 1.068 245 N HN -0.321 7.847 8.380 -0.128 0.136 0.510 246 S N 0.000 115.685 115.700 -0.024 0.000 2.498 246 S HA 0.000 nan 4.470 nan 0.000 0.327 246 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 246 S CB 0.000 63.209 63.200 0.014 0.000 0.593 246 S HN 0.000 8.099 8.310 -0.051 0.180 0.517