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 1vax_1_E DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.699 174.700 -0.002 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 2.118 122.516 120.400 -0.002 0.000 2.273 12 K HA 0.747 5.067 4.320 0.000 0.000 0.287 12 K C -0.272 176.326 176.600 -0.003 0.000 1.089 12 K CA -0.375 55.910 56.287 -0.003 0.000 0.909 12 K CB 0.479 32.977 32.500 -0.003 0.000 1.123 12 K HN 0.672 nan 8.250 nan 0.000 0.473 13 V N 2.696 122.608 119.914 -0.003 0.000 2.483 13 V HA 0.637 4.757 4.120 0.000 0.000 0.295 13 V C 0.204 176.294 176.094 -0.006 0.000 1.035 13 V CA -0.704 61.594 62.300 -0.004 0.000 0.896 13 V CB 1.363 33.184 31.823 -0.002 0.000 0.986 13 V HN 0.792 nan 8.190 nan 0.000 0.447 14 V N 3.338 123.246 119.914 -0.011 0.000 2.823 14 V HA 0.627 4.747 4.120 0.000 0.000 0.312 14 V C -0.535 175.542 176.094 -0.028 0.000 1.072 14 V CA -0.963 61.327 62.300 -0.017 0.000 0.937 14 V CB 1.980 33.793 31.823 -0.016 0.000 1.013 14 V HN 0.753 nan 8.190 nan 0.000 0.430 15 L N 3.920 125.118 121.223 -0.043 0.000 2.361 15 L HA 0.653 4.993 4.340 0.000 0.000 0.278 15 L C 0.882 177.706 176.870 -0.077 0.000 1.113 15 L CA 0.537 55.327 54.840 -0.084 0.000 0.849 15 L CB 0.693 42.670 42.059 -0.137 0.000 1.155 15 L HN 1.088 nan 8.230 nan 0.000 0.452 16 G N 3.935 112.693 108.800 -0.071 0.000 2.882 16 G HA2 0.207 4.167 3.960 0.000 0.000 0.164 16 G HA3 0.207 4.167 3.960 0.000 0.000 0.164 16 G C -0.585 174.283 174.900 -0.054 0.000 1.429 16 G CA -0.512 44.558 45.100 -0.049 0.000 1.059 16 G HN 0.663 nan 8.290 nan 0.000 0.581 17 Q N 0.338 120.119 119.800 -0.032 0.000 2.349 17 Q HA 0.297 4.637 4.340 0.000 0.000 0.287 17 Q C -0.462 175.522 176.000 -0.025 0.000 1.044 17 Q CA 0.697 56.488 55.803 -0.019 0.000 0.918 17 Q CB 0.458 29.190 28.738 -0.010 0.000 1.242 17 Q HN 0.666 nan 8.270 nan 0.000 0.405 18 N N 0.016 118.718 118.700 0.003 0.000 2.859 18 N HA 0.375 5.115 4.740 0.000 0.000 0.250 18 N C -1.898 173.661 175.510 0.082 0.000 1.341 18 N CA -0.935 52.129 53.050 0.023 0.000 0.881 18 N CB 1.426 39.885 38.487 -0.046 0.000 1.516 18 N HN 0.576 nan 8.380 nan 0.000 0.503 19 Q N -0.828 119.015 119.800 0.072 0.000 2.578 19 Q HA 0.552 4.893 4.340 0.000 0.000 0.284 19 Q C -1.884 174.139 176.000 0.038 0.000 0.960 19 Q CA -1.093 54.726 55.803 0.026 0.000 0.809 19 Q CB 1.964 30.648 28.738 -0.089 0.000 1.462 19 Q HN 0.833 nan 8.270 nan 0.000 0.392 20 Y N -1.586 118.552 120.300 -0.269 0.000 2.677 20 Y HA 0.871 5.421 4.550 0.000 0.000 0.334 20 Y C -0.756 174.957 175.900 -0.313 0.000 1.196 20 Y CA 0.003 57.939 58.100 -0.273 0.000 1.059 20 Y CB 1.284 39.562 38.460 -0.304 0.000 1.315 20 Y HN 1.138 nan 8.280 nan 0.000 0.455 21 G N 1.566 110.065 108.800 -0.501 0.000 2.336 21 G HA2 0.394 4.355 3.960 0.000 0.000 0.286 21 G HA3 0.394 4.355 3.960 0.000 0.000 0.286 21 G C -2.222 172.525 174.900 -0.255 0.000 1.269 21 G CA -1.152 43.615 45.100 -0.555 0.000 0.873 21 G HN 0.635 nan 8.290 nan 0.000 0.494 22 K N 0.225 120.490 120.400 -0.225 0.000 2.206 22 K HA 0.795 5.115 4.320 0.000 0.000 0.264 22 K C 0.000 176.531 176.600 -0.115 0.000 0.967 22 K CA 0.202 56.416 56.287 -0.122 0.000 0.844 22 K CB 1.309 33.760 32.500 -0.080 0.000 1.099 22 K HN 1.036 nan 8.250 nan 0.000 0.441 23 A N 3.457 126.229 122.820 -0.080 0.000 2.325 23 A HA 0.452 4.772 4.320 0.000 0.000 0.333 23 A C -0.864 176.701 177.584 -0.032 0.000 1.155 23 A CA -0.425 51.572 52.037 -0.068 0.000 0.814 23 A CB 0.226 19.188 19.000 -0.064 0.000 1.206 23 A HN 0.933 nan 8.150 nan 0.000 0.482 24 E N -0.144 120.043 120.200 -0.023 0.000 2.230 24 E HA -0.128 4.222 4.350 0.000 0.000 0.206 24 E C -0.828 175.787 176.600 0.026 0.000 1.309 24 E CA 0.401 56.807 56.400 0.010 0.000 0.697 24 E CB -1.548 28.165 29.700 0.022 0.000 1.146 24 E HN 0.390 nan 8.360 nan 0.000 0.363 25 V N 2.217 122.134 119.914 0.004 0.000 2.389 25 V HA 0.114 4.234 4.120 0.000 0.000 0.264 25 V C 0.875 176.989 176.094 0.032 0.000 1.049 25 V CA -0.166 62.138 62.300 0.007 0.000 0.932 25 V CB 0.898 32.657 31.823 -0.106 0.000 1.011 25 V HN 0.202 nan 8.190 nan 0.000 0.475 26 R N 5.276 125.848 120.500 0.121 0.000 2.242 26 R HA 0.387 4.727 4.340 0.000 0.000 0.334 26 R C -0.657 175.766 176.300 0.205 0.000 1.071 26 R CA -0.380 55.813 56.100 0.156 0.000 0.922 26 R CB 1.114 31.507 30.300 0.156 0.000 1.023 26 R HN 0.479 nan 8.270 nan 0.000 0.458 27 L N 3.809 125.117 121.223 0.143 0.000 2.346 27 L HA 0.526 4.866 4.340 0.000 0.000 0.276 27 L C -1.163 175.786 176.870 0.131 0.000 1.006 27 L CA -0.740 54.203 54.840 0.171 0.000 0.817 27 L CB 2.234 44.291 42.059 -0.003 0.000 1.272 27 L HN 0.208 nan 8.230 nan 0.000 0.421 28 V N 4.925 124.913 119.914 0.123 0.000 2.443 28 V HA 0.396 4.516 4.120 0.000 0.000 0.293 28 V C -0.485 175.612 176.094 0.004 0.000 1.021 28 V CA -0.732 61.589 62.300 0.036 0.000 0.848 28 V CB 1.894 33.709 31.823 -0.013 0.000 0.998 28 V HN 0.769 nan 8.190 nan 0.000 0.424 29 K N 4.725 125.102 120.400 -0.038 0.000 2.293 29 K HA 0.630 4.950 4.320 0.000 0.000 0.267 29 K C -1.166 175.333 176.600 -0.168 0.000 1.010 29 K CA -0.299 55.942 56.287 -0.077 0.000 0.875 29 K CB 1.571 34.018 32.500 -0.089 0.000 1.106 29 K HN 0.391 nan 8.250 nan 0.000 0.450 30 V N 4.256 124.077 119.914 -0.156 0.000 2.407 30 V HA 0.354 4.474 4.120 0.000 0.000 0.278 30 V C -0.277 175.696 176.094 -0.201 0.000 1.037 30 V CA -0.659 61.526 62.300 -0.190 0.000 0.900 30 V CB 1.641 33.362 31.823 -0.170 0.000 0.983 30 V HN 0.842 nan 8.190 nan 0.000 0.459 31 T N 5.938 120.373 114.554 -0.199 0.000 2.753 31 T HA 0.399 4.749 4.350 0.000 0.000 0.297 31 T C 0.408 174.979 174.700 -0.215 0.000 0.981 31 T CA -0.508 61.484 62.100 -0.178 0.000 0.956 31 T CB 0.156 68.938 68.868 -0.142 0.000 0.936 31 T HN 0.822 nan 8.240 nan 0.000 0.463 32 R N 1.780 122.114 120.500 -0.275 0.000 2.772 32 R HA 0.364 4.704 4.340 0.000 0.000 0.358 32 R C 0.035 176.248 176.300 -0.145 0.000 1.143 32 R CA -0.556 55.316 56.100 -0.379 0.000 1.153 32 R CB -0.583 29.225 30.300 -0.820 0.000 1.329 32 R HN 0.216 nan 8.270 nan 0.000 0.615 33 N N 0.544 119.200 118.700 -0.074 0.000 2.216 33 N HA -0.095 4.645 4.740 0.000 0.000 0.183 33 N C 0.443 175.956 175.510 0.005 0.000 1.017 33 N CA 1.664 54.694 53.050 -0.033 0.000 0.861 33 N CB 0.211 38.681 38.487 -0.028 0.000 0.986 33 N HN 0.606 nan 8.380 nan 0.000 0.428 34 T N -3.862 110.714 114.554 0.036 0.000 2.905 34 T HA 0.697 5.048 4.350 0.000 0.000 0.283 34 T C 1.061 175.854 174.700 0.156 0.000 1.031 34 T CA -0.539 61.604 62.100 0.071 0.000 1.002 34 T CB 1.564 70.467 68.868 0.059 0.000 1.200 34 T HN -0.029 nan 8.240 nan 0.000 0.560 35 A N 0.040 122.944 122.820 0.141 0.000 2.070 35 A HA 0.084 4.404 4.320 0.000 0.000 0.220 35 A C 1.648 179.363 177.584 0.218 0.000 1.159 35 A CA 0.855 52.998 52.037 0.176 0.000 0.656 35 A CB -0.670 18.380 19.000 0.083 0.000 0.800 35 A HN 0.641 nan 8.150 nan 0.000 0.453 36 R N 1.615 122.225 120.500 0.183 0.000 2.893 36 R HA 0.151 4.492 4.340 0.000 0.000 0.243 36 R C -0.482 175.994 176.300 0.293 0.000 1.481 36 R CA -0.084 56.120 56.100 0.173 0.000 1.250 36 R CB -1.434 28.927 30.300 0.101 0.000 1.213 36 R HN 0.654 nan 8.270 nan 0.000 0.609 37 H N 1.537 120.717 119.070 0.183 0.000 2.771 37 H HA 0.105 4.662 4.556 0.000 0.000 0.364 37 H C -0.070 175.406 175.328 0.247 0.000 1.133 37 H CA -0.123 56.050 56.048 0.208 0.000 1.423 37 H CB 0.980 30.919 29.762 0.295 0.000 1.425 37 H HN 0.415 nan 8.280 nan 0.000 0.606 38 E N 1.915 122.226 120.200 0.184 0.000 2.288 38 E HA 0.368 4.719 4.350 0.000 0.000 0.268 38 E C -0.573 175.920 176.600 -0.178 0.000 0.885 38 E CA -0.778 55.644 56.400 0.037 0.000 0.767 38 E CB 2.776 32.467 29.700 -0.016 0.000 1.220 38 E HN 0.330 nan 8.360 nan 0.000 0.427 39 I N 1.635 122.002 120.570 -0.339 0.000 2.545 39 I HA 0.298 4.468 4.170 0.000 0.000 0.292 39 I C -0.370 175.585 176.117 -0.270 0.000 1.040 39 I CA -0.553 60.469 61.300 -0.463 0.000 1.068 39 I CB 1.803 39.233 38.000 -0.950 0.000 1.251 39 I HN 0.363 nan 8.210 nan 0.000 0.424 40 Q N 3.631 123.301 119.800 -0.218 0.000 2.310 40 Q HA 0.375 4.716 4.340 0.000 0.000 0.270 40 Q C -1.369 174.622 176.000 -0.016 0.000 1.025 40 Q CA -0.650 55.093 55.803 -0.100 0.000 0.772 40 Q CB 2.838 31.456 28.738 -0.200 0.000 1.253 40 Q HN 0.398 nan 8.270 nan 0.000 0.450 41 D N 3.722 124.171 120.400 0.082 0.000 2.481 41 D HA 0.511 5.151 4.640 0.000 0.000 0.246 41 D C -1.377 174.981 176.300 0.096 0.000 1.109 41 D CA -0.242 53.872 54.000 0.190 0.000 0.845 41 D CB 0.888 41.987 40.800 0.498 0.000 1.160 41 D HN 0.454 nan 8.370 nan 0.000 0.534 42 L N 2.716 123.971 121.223 0.055 0.000 2.350 42 L HA 0.529 4.870 4.340 0.000 0.000 0.260 42 L C 0.033 176.904 176.870 0.001 0.000 1.015 42 L CA -1.008 53.761 54.840 -0.118 0.000 0.821 42 L CB 2.413 44.375 42.059 -0.162 0.000 1.370 42 L HN 0.282 nan 8.230 nan 0.000 0.416 43 N N 0.715 119.357 118.700 -0.097 0.000 2.569 43 N HA 0.482 5.223 4.740 0.000 0.000 0.254 43 N C -1.594 173.886 175.510 -0.049 0.000 1.004 43 N CA -0.341 52.732 53.050 0.038 0.000 0.904 43 N CB 1.544 40.122 38.487 0.152 0.000 1.165 43 N HN 0.262 nan 8.380 nan 0.000 0.513 44 V N 2.212 122.106 119.914 -0.034 0.000 2.472 44 V HA 0.471 4.591 4.120 0.000 0.000 0.290 44 V C 0.257 176.327 176.094 -0.040 0.000 1.037 44 V CA -0.303 61.976 62.300 -0.035 0.000 0.908 44 V CB 1.628 33.447 31.823 -0.007 0.000 0.985 44 V HN 0.532 nan 8.190 nan 0.000 0.454 45 T N 2.979 117.504 114.554 -0.047 0.000 2.848 45 T HA 0.484 4.834 4.350 0.000 0.000 0.285 45 T C -0.487 174.145 174.700 -0.113 0.000 0.995 45 T CA -0.408 61.639 62.100 -0.087 0.000 0.970 45 T CB 1.555 70.359 68.868 -0.107 0.000 0.976 45 T HN 0.715 nan 8.240 nan 0.000 0.441 46 S N 3.219 118.814 115.700 -0.175 0.000 2.561 46 S HA 0.580 5.050 4.470 0.000 0.000 0.303 46 S C -1.312 172.969 174.600 -0.532 0.000 1.110 46 S CA -0.622 57.405 58.200 -0.289 0.000 1.034 46 S CB 0.816 63.979 63.200 -0.062 0.000 1.010 46 S HN 0.666 nan 8.310 nan 0.000 0.482 47 Q N 3.573 122.879 119.800 -0.823 0.000 2.305 47 Q HA 0.517 4.857 4.340 0.000 0.000 0.271 47 Q C -1.287 174.202 176.000 -0.851 0.000 1.046 47 Q CA -0.669 54.684 55.803 -0.751 0.000 0.798 47 Q CB 2.246 30.663 28.738 -0.534 0.000 1.286 47 Q HN 0.635 nan 8.270 nan 0.000 0.435 48 L N 1.739 122.524 121.223 -0.730 0.000 2.344 48 L HA 0.669 5.010 4.340 0.000 0.000 0.272 48 L C -0.181 176.659 176.870 -0.050 0.000 1.035 48 L CA -0.842 53.765 54.840 -0.388 0.000 0.807 48 L CB 1.322 43.198 42.059 -0.305 0.000 1.237 48 L HN 0.406 nan 8.230 nan 0.000 0.442 49 R N 0.593 121.192 120.500 0.165 0.000 2.686 49 R HA 0.830 5.170 4.340 0.000 0.000 0.286 49 R C -0.294 176.214 176.300 0.345 0.000 0.969 49 R CA -0.540 55.743 56.100 0.304 0.000 0.898 49 R CB 2.279 32.632 30.300 0.089 0.000 1.183 49 R HN 0.884 nan 8.270 nan 0.000 0.456 50 G N 0.831 109.776 108.800 0.243 0.000 2.452 50 G HA2 -0.046 3.915 3.960 0.000 0.000 0.224 50 G HA3 -0.046 3.915 3.960 0.000 0.000 0.224 50 G C -1.758 172.876 174.900 -0.444 0.000 1.208 50 G CA -0.712 44.278 45.100 -0.185 0.000 0.946 50 G HN 0.508 nan 8.290 nan 0.000 0.481 51 D N 0.270 120.296 120.400 -0.624 0.000 2.468 51 D HA 0.554 5.195 4.640 0.000 0.000 0.218 51 D C -0.215 175.692 176.300 -0.656 0.000 1.155 51 D CA -0.414 53.300 54.000 -0.476 0.000 0.924 51 D CB -0.353 40.256 40.800 -0.319 0.000 1.029 51 D HN 0.200 nan 8.370 nan 0.000 0.515 52 F N 1.847 121.851 119.950 0.091 0.000 2.791 52 F HA 0.209 4.737 4.527 0.000 0.000 0.308 52 F C 1.781 177.699 175.800 0.196 0.000 1.138 52 F CA -0.606 57.479 58.000 0.142 0.000 1.294 52 F CB 0.501 39.613 39.000 0.186 0.000 0.975 52 F HN 0.250 nan 8.300 nan 0.000 0.512 53 E N 2.025 122.329 120.200 0.173 0.000 2.033 53 E HA -0.243 4.108 4.350 0.000 0.000 0.199 53 E C 2.317 179.001 176.600 0.140 0.000 1.011 53 E CA 2.035 58.506 56.400 0.119 0.000 0.815 53 E CB -0.178 29.547 29.700 0.042 0.000 0.755 53 E HN 0.310 nan 8.360 nan 0.000 0.451 54 A N 0.605 123.486 122.820 0.100 0.000 1.972 54 A HA -0.045 4.275 4.320 0.000 0.000 0.219 54 A C 2.427 180.027 177.584 0.027 0.000 1.169 54 A CA 2.120 54.181 52.037 0.040 0.000 0.635 54 A CB -1.002 17.988 19.000 -0.017 0.000 0.810 54 A HN 0.419 nan 8.150 nan 0.000 0.446 55 A N -0.799 122.054 122.820 0.054 0.000 1.933 55 A HA -0.146 4.174 4.320 0.000 0.000 0.218 55 A C 1.954 179.467 177.584 -0.119 0.000 1.175 55 A CA 1.971 53.971 52.037 -0.061 0.000 0.628 55 A CB -0.737 18.204 19.000 -0.097 0.000 0.814 55 A HN 0.674 nan 8.150 nan 0.000 0.444 56 H N -0.609 118.449 119.070 -0.020 0.000 2.343 56 H HA -0.026 4.531 4.556 0.000 0.000 0.303 56 H C 2.636 177.950 175.328 -0.023 0.000 1.068 56 H CA 2.092 58.125 56.048 -0.025 0.000 1.359 56 H CB -0.260 29.499 29.762 -0.004 0.000 1.402 56 H HN 0.638 nan 8.280 nan 0.000 0.515 57 T N -2.512 112.110 114.554 0.113 0.000 2.978 57 T HA 0.153 4.503 4.350 0.000 0.000 0.262 57 T C 1.935 176.643 174.700 0.013 0.000 1.063 57 T CA 0.807 62.937 62.100 0.050 0.000 1.140 57 T CB -0.043 68.849 68.868 0.039 0.000 0.886 57 T HN 0.303 nan 8.240 nan 0.000 0.470 58 A N 0.110 122.929 122.820 -0.002 0.000 2.358 58 A HA 0.691 5.012 4.320 0.000 0.000 0.223 58 A C 1.870 179.428 177.584 -0.044 0.000 1.218 58 A CA 0.539 52.562 52.037 -0.024 0.000 0.942 58 A CB -0.272 18.711 19.000 -0.029 0.000 1.005 58 A HN 1.339 nan 8.150 nan 0.000 0.514 59 G N 0.434 109.199 108.800 -0.059 0.000 2.143 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 59 G C -0.158 174.687 174.900 -0.092 0.000 0.991 59 G CA 0.377 45.425 45.100 -0.085 0.000 0.689 59 G HN 0.687 nan 8.290 nan 0.000 0.522 60 D N 0.343 120.688 120.400 -0.091 0.000 2.336 60 D HA 0.314 4.955 4.640 0.000 0.000 0.249 60 D C 1.103 177.318 176.300 -0.141 0.000 1.213 60 D CA -0.593 53.339 54.000 -0.114 0.000 0.870 60 D CB 0.139 40.867 40.800 -0.121 0.000 1.076 60 D HN 0.104 nan 8.370 nan 0.000 0.483 61 N N 3.234 121.850 118.700 -0.140 0.000 2.313 61 N HA 0.061 4.801 4.740 0.000 0.000 0.207 61 N C 1.206 176.618 175.510 -0.164 0.000 1.141 61 N CA 0.086 53.052 53.050 -0.141 0.000 0.830 61 N CB 0.676 39.095 38.487 -0.113 0.000 1.008 61 N HN 0.507 nan 8.380 nan 0.000 0.481 62 A N 0.479 123.140 122.820 -0.266 0.000 1.978 62 A HA -0.181 4.139 4.320 0.000 0.000 0.220 62 A C 1.511 178.795 177.584 -0.500 0.000 1.170 62 A CA 1.283 53.100 52.037 -0.367 0.000 0.636 62 A CB -0.413 18.287 19.000 -0.500 0.000 0.810 62 A HN 0.306 nan 8.150 nan 0.000 0.448 63 H N -1.312 117.475 119.070 -0.472 0.000 2.553 63 H HA 0.203 4.760 4.556 0.000 0.000 0.265 63 H C 0.043 175.423 175.328 0.086 0.000 0.964 63 H CA 0.176 55.764 56.048 -0.767 0.000 1.156 63 H CB -0.118 29.105 29.762 -0.897 0.000 1.411 63 H HN 0.190 nan 8.280 nan 0.000 0.558 64 V N 3.019 123.008 119.914 0.126 0.000 2.326 64 V HA 0.020 4.140 4.120 0.000 0.000 0.249 64 V C 0.535 176.719 176.094 0.150 0.000 1.114 64 V CA -0.350 61.994 62.300 0.074 0.000 1.028 64 V CB 0.350 32.057 31.823 -0.193 0.000 1.170 64 V HN -0.064 nan 8.190 nan 0.000 0.494 65 V N 5.281 125.353 119.914 0.264 0.000 2.450 65 V HA 0.237 4.357 4.120 0.000 0.000 0.281 65 V C 1.192 177.378 176.094 0.153 0.000 1.019 65 V CA -0.048 62.318 62.300 0.110 0.000 1.062 65 V CB 0.520 32.249 31.823 -0.157 0.000 0.979 65 V HN 0.943 nan 8.190 nan 0.000 0.477 66 A N 4.607 127.494 122.820 0.113 0.000 2.587 66 A HA 0.178 4.498 4.320 0.000 0.000 0.233 66 A C 1.737 179.367 177.584 0.077 0.000 1.049 66 A CA 0.566 52.660 52.037 0.095 0.000 0.754 66 A CB 0.040 19.080 19.000 0.067 0.000 0.977 66 A HN 1.159 nan 8.150 nan 0.000 0.509 67 T N -0.354 114.244 114.554 0.073 0.000 2.833 67 T HA -0.206 4.144 4.350 0.000 0.000 0.269 67 T C 1.264 175.965 174.700 0.002 0.000 1.054 67 T CA 1.964 64.060 62.100 -0.007 0.000 1.135 67 T CB -0.457 68.410 68.868 -0.001 0.000 0.869 67 T HN 0.739 nan 8.240 nan 0.000 0.466 68 D N 1.118 121.537 120.400 0.033 0.000 2.117 68 D HA -0.101 4.539 4.640 0.000 0.000 0.197 68 D C 2.172 178.513 176.300 0.068 0.000 0.987 68 D CA 1.631 55.661 54.000 0.049 0.000 0.829 68 D CB -0.417 40.413 40.800 0.049 0.000 0.961 68 D HN 0.411 nan 8.370 nan 0.000 0.460 69 T N -0.227 114.374 114.554 0.079 0.000 2.746 69 T HA -0.155 4.195 4.350 0.000 0.000 0.267 69 T C 1.880 176.662 174.700 0.136 0.000 1.039 69 T CA 1.107 63.277 62.100 0.117 0.000 1.142 69 T CB -0.247 68.712 68.868 0.151 0.000 0.866 69 T HN 0.290 nan 8.240 nan 0.000 0.444 70 Q N 0.567 120.421 119.800 0.090 0.000 2.124 70 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 70 Q C 2.409 178.447 176.000 0.064 0.000 0.977 70 Q CA 1.124 56.982 55.803 0.092 0.000 0.850 70 Q CB -0.149 28.465 28.738 -0.207 0.000 0.901 70 Q HN 0.438 nan 8.270 nan 0.000 0.429 71 K N 0.754 121.172 120.400 0.031 0.000 2.026 71 K HA -0.171 4.149 4.320 0.000 0.000 0.208 71 K C 1.597 178.248 176.600 0.085 0.000 1.048 71 K CA 1.348 57.655 56.287 0.033 0.000 0.929 71 K CB 0.055 32.607 32.500 0.087 0.000 0.713 71 K HN 0.132 nan 8.250 nan 0.000 0.439 72 N N 0.442 119.216 118.700 0.124 0.000 2.149 72 N HA -0.123 4.617 4.740 0.000 0.000 0.188 72 N C 1.662 177.199 175.510 0.045 0.000 1.019 72 N CA 1.793 54.931 53.050 0.146 0.000 0.857 72 N CB -0.734 37.816 38.487 0.105 0.000 0.997 72 N HN 0.264 nan 8.380 nan 0.000 0.426 73 T N 0.847 115.358 114.554 -0.072 0.000 2.788 73 T HA -0.049 4.301 4.350 0.000 0.000 0.268 73 T C 2.172 176.593 174.700 -0.465 0.000 1.044 73 T CA 0.762 62.622 62.100 -0.400 0.000 1.139 73 T CB -0.340 68.237 68.868 -0.486 0.000 0.867 73 T HN -0.017 nan 8.240 nan 0.000 0.454 74 V N 0.357 120.125 119.914 -0.244 0.000 2.287 74 V HA -0.195 3.926 4.120 0.000 0.000 0.248 74 V C 2.159 178.252 176.094 -0.002 0.000 1.053 74 V CA 1.644 63.847 62.300 -0.161 0.000 1.027 74 V CB -0.741 30.948 31.823 -0.225 0.000 0.646 74 V HN 0.478 nan 8.190 nan 0.000 0.447 75 Y N 0.434 120.789 120.300 0.092 0.000 2.200 75 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 75 Y C 2.495 178.471 175.900 0.126 0.000 1.137 75 Y CA 1.006 59.169 58.100 0.106 0.000 1.163 75 Y CB -1.057 37.438 38.460 0.059 0.000 0.988 75 Y HN 0.180 nan 8.280 nan 0.000 0.518 76 A N -0.324 122.631 122.820 0.225 0.000 1.902 76 A HA -0.167 4.153 4.320 0.000 0.000 0.217 76 A C 2.168 179.964 177.584 0.354 0.000 1.181 76 A CA 1.366 53.530 52.037 0.211 0.000 0.623 76 A CB -1.305 17.766 19.000 0.119 0.000 0.818 76 A HN 0.516 nan 8.150 nan 0.000 0.443 77 F N -0.231 119.762 119.950 0.071 0.000 2.234 77 F HA -0.107 4.420 4.527 0.000 0.000 0.299 77 F C 2.805 178.802 175.800 0.329 0.000 1.087 77 F CA 0.251 58.314 58.000 0.105 0.000 1.340 77 F CB -0.027 38.929 39.000 -0.073 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.443 123.598 122.820 0.559 0.000 1.972 78 A HA -0.252 4.068 4.320 0.000 0.000 0.219 78 A C 1.974 179.721 177.584 0.271 0.000 1.169 78 A CA 1.597 53.854 52.037 0.366 0.000 0.635 78 A CB -0.648 18.471 19.000 0.198 0.000 0.810 78 A HN 0.261 nan 8.150 nan 0.000 0.446 79 R N 0.862 121.497 120.500 0.225 0.000 2.105 79 R HA -0.139 4.201 4.340 0.000 0.000 0.239 79 R C 1.021 177.377 176.300 0.093 0.000 1.135 79 R CA 2.059 58.238 56.100 0.131 0.000 0.967 79 R CB -0.638 29.732 30.300 0.116 0.000 0.861 79 R HN 0.506 nan 8.270 nan 0.000 0.442 80 D N -0.237 120.234 120.400 0.119 0.000 2.348 80 D HA 0.094 4.734 4.640 0.000 0.000 0.216 80 D C 0.674 177.013 176.300 0.066 0.000 0.970 80 D CA 1.297 55.334 54.000 0.063 0.000 0.889 80 D CB -0.036 40.777 40.800 0.022 0.000 0.912 80 D HN 0.461 nan 8.370 nan 0.000 0.524 81 G N 1.121 109.990 108.800 0.115 0.000 2.758 81 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 81 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 81 G C -0.675 174.327 174.900 0.170 0.000 1.389 81 G CA -0.451 44.650 45.100 0.001 0.000 0.845 81 G HN 0.231 nan 8.290 nan 0.000 0.572 82 F N -2.783 117.146 119.950 -0.034 0.000 2.622 82 F HA 0.792 5.320 4.527 0.000 0.000 0.318 82 F C 0.711 176.506 175.800 -0.008 0.000 1.135 82 F CA -0.335 57.671 58.000 0.010 0.000 1.015 82 F CB 0.731 39.771 39.000 0.067 0.000 1.275 82 F HN 1.276 nan 8.300 nan 0.000 0.457 83 A N 1.595 124.485 122.820 0.116 0.000 1.902 83 A HA 0.276 4.596 4.320 0.000 0.000 0.217 83 A C 1.031 178.685 177.584 0.117 0.000 1.181 83 A CA 2.001 54.074 52.037 0.060 0.000 0.623 83 A CB -0.748 18.302 19.000 0.083 0.000 0.818 83 A HN 1.157 nan 8.150 nan 0.000 0.443 84 T N -6.594 108.103 114.554 0.237 0.000 2.841 84 T HA 0.451 4.801 4.350 0.000 0.000 0.296 84 T C 0.610 175.464 174.700 0.256 0.000 1.166 84 T CA 0.232 62.465 62.100 0.223 0.000 1.007 84 T CB 1.171 70.162 68.868 0.205 0.000 1.253 84 T HN -0.053 nan 8.240 nan 0.000 0.511 85 T N 0.869 115.493 114.554 0.117 0.000 2.746 85 T HA -0.063 4.287 4.350 0.000 0.000 0.267 85 T C 1.614 176.253 174.700 -0.101 0.000 1.039 85 T CA 1.945 64.044 62.100 -0.002 0.000 1.142 85 T CB -0.396 68.416 68.868 -0.092 0.000 0.866 85 T HN 0.761 nan 8.240 nan 0.000 0.444 86 E N 0.974 121.009 120.200 -0.275 0.000 2.077 86 E HA -0.116 4.234 4.350 0.000 0.000 0.193 86 E C 2.171 178.584 176.600 -0.311 0.000 0.989 86 E CA 0.983 57.068 56.400 -0.525 0.000 0.800 86 E CB -0.163 28.631 29.700 -1.509 0.000 0.746 86 E HN 0.637 nan 8.360 nan 0.000 0.452 87 E N -0.157 119.968 120.200 -0.125 0.000 2.077 87 E HA -0.233 4.117 4.350 0.000 0.000 0.193 87 E C 1.796 178.407 176.600 0.019 0.000 0.989 87 E CA 0.898 57.312 56.400 0.022 0.000 0.800 87 E CB -0.189 29.597 29.700 0.144 0.000 0.746 87 E HN 0.277 nan 8.360 nan 0.000 0.452 88 F N 1.435 121.292 119.950 -0.155 0.000 2.102 88 F HA -0.118 4.409 4.527 0.000 0.000 0.298 88 F C 1.964 177.621 175.800 -0.238 0.000 1.105 88 F CA 1.350 59.179 58.000 -0.284 0.000 1.239 88 F CB -0.244 38.324 39.000 -0.719 0.000 0.991 88 F HN 0.011 nan 8.300 nan 0.000 0.474 89 L N -0.539 120.550 121.223 -0.222 0.000 2.046 89 L HA -0.238 4.102 4.340 0.000 0.000 0.208 89 L C 2.511 179.191 176.870 -0.317 0.000 1.077 89 L CA 1.077 55.757 54.840 -0.266 0.000 0.747 89 L CB -0.856 41.136 42.059 -0.112 0.000 0.896 89 L HN 0.199 nan 8.230 nan 0.000 0.432 90 L N -0.397 120.687 121.223 -0.232 0.000 2.042 90 L HA -0.244 4.096 4.340 0.000 0.000 0.210 90 L C 2.888 179.598 176.870 -0.266 0.000 1.076 90 L CA 1.334 56.051 54.840 -0.206 0.000 0.749 90 L CB -0.489 41.503 42.059 -0.111 0.000 0.893 90 L HN 0.256 nan 8.230 nan 0.000 0.432 91 R N 0.324 120.662 120.500 -0.270 0.000 2.096 91 R HA -0.163 4.178 4.340 0.000 0.000 0.235 91 R C 2.309 178.452 176.300 -0.263 0.000 1.127 91 R CA 1.306 57.239 56.100 -0.278 0.000 0.968 91 R CB -0.161 29.947 30.300 -0.321 0.000 0.861 91 R HN 0.322 nan 8.270 nan 0.000 0.440 92 L N -0.573 120.405 121.223 -0.409 0.000 2.027 92 L HA -0.066 4.274 4.340 0.000 0.000 0.206 92 L C 2.600 179.012 176.870 -0.764 0.000 1.074 92 L CA 1.434 55.978 54.840 -0.493 0.000 0.745 92 L CB -0.798 40.891 42.059 -0.617 0.000 0.898 92 L HN 0.431 nan 8.230 nan 0.000 0.433 93 G N -0.066 108.030 108.800 -1.173 0.000 2.446 93 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 93 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 93 G C 1.675 176.192 174.900 -0.638 0.000 1.168 93 G CA 0.942 45.087 45.100 -1.593 0.000 0.771 93 G HN 0.284 nan 8.290 nan 0.000 0.551 94 K N -0.177 119.997 120.400 -0.377 0.000 2.057 94 K HA -0.200 4.121 4.320 0.000 0.000 0.207 94 K C 2.206 178.702 176.600 -0.173 0.000 1.049 94 K CA 1.633 57.797 56.287 -0.204 0.000 0.931 94 K CB -0.333 32.070 32.500 -0.162 0.000 0.714 94 K HN 0.465 nan 8.250 nan 0.000 0.440 95 H N -0.210 118.690 119.070 -0.282 0.000 2.265 95 H HA -0.171 4.385 4.556 0.000 0.000 0.295 95 H C 1.655 176.819 175.328 -0.274 0.000 1.084 95 H CA 2.664 58.534 56.048 -0.297 0.000 1.261 95 H CB -0.441 29.104 29.762 -0.361 0.000 1.360 95 H HN 0.183 nan 8.280 nan 0.000 0.487 96 F N 0.444 120.309 119.950 -0.142 0.000 2.171 96 F HA -0.154 4.373 4.527 0.000 0.000 0.300 96 F C 2.954 178.784 175.800 0.050 0.000 1.090 96 F CA 1.703 59.719 58.000 0.027 0.000 1.293 96 F CB -1.106 38.036 39.000 0.236 0.000 1.013 96 F HN 0.427 nan 8.300 nan 0.000 0.486 97 T N -2.148 112.499 114.554 0.154 0.000 2.737 97 T HA -0.152 4.198 4.350 0.000 0.000 0.265 97 T C 1.738 176.415 174.700 -0.039 0.000 1.038 97 T CA 1.498 63.653 62.100 0.090 0.000 1.144 97 T CB -0.578 68.339 68.868 0.081 0.000 0.866 97 T HN 0.323 nan 8.240 nan 0.000 0.434 98 E N 1.082 121.215 120.200 -0.112 0.000 2.158 98 E HA 0.090 4.440 4.350 0.000 0.000 0.191 98 E C 2.481 178.916 176.600 -0.275 0.000 0.982 98 E CA 0.588 56.890 56.400 -0.163 0.000 0.823 98 E CB -0.411 29.200 29.700 -0.149 0.000 0.766 98 E HN 0.680 nan 8.360 nan 0.000 0.468 99 G N 0.292 108.840 108.800 -0.420 0.000 2.534 99 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 99 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 99 G C 0.156 174.403 174.900 -1.087 0.000 1.128 99 G CA 0.261 44.903 45.100 -0.763 0.000 0.784 99 G HN 0.014 nan 8.290 nan 0.000 0.542 100 F N 0.058 119.770 119.950 -0.398 0.000 2.562 100 F HA 0.350 4.878 4.527 0.000 0.000 0.319 100 F C 0.337 175.732 175.800 -0.675 0.000 1.154 100 F CA -1.305 56.271 58.000 -0.707 0.000 0.931 100 F CB 1.883 40.321 39.000 -0.937 0.000 1.198 100 F HN -0.148 nan 8.300 nan 0.000 0.444 101 D N 1.883 122.025 120.400 -0.430 0.000 2.123 101 D HA -0.208 4.433 4.640 0.000 0.000 0.196 101 D C 1.819 178.048 176.300 -0.118 0.000 0.992 101 D CA 1.885 55.786 54.000 -0.164 0.000 0.833 101 D CB -0.151 40.673 40.800 0.041 0.000 0.954 101 D HN 0.783 nan 8.370 nan 0.000 0.455 102 W N 0.930 122.208 121.300 -0.038 0.000 3.047 102 W HA 0.238 4.898 4.660 0.000 0.000 0.250 102 W C 0.134 176.514 176.519 -0.231 0.000 1.314 102 W CA -0.306 56.886 57.345 -0.254 0.000 1.540 102 W CB -0.455 28.617 29.460 -0.646 0.000 1.127 102 W HN -0.353 nan 8.180 nan 0.000 0.679 103 V N 3.464 123.168 119.914 -0.350 0.000 2.339 103 V HA 0.082 4.202 4.120 0.000 0.000 0.261 103 V C 1.366 177.460 176.094 -0.001 0.000 1.058 103 V CA 0.621 62.876 62.300 -0.076 0.000 0.897 103 V CB 0.430 32.264 31.823 0.018 0.000 1.052 103 V HN 0.340 nan 8.190 nan 0.000 0.480 104 T N 0.916 115.486 114.554 0.027 0.000 3.065 104 T HA 0.455 4.805 4.350 0.000 0.000 0.252 104 T C 0.826 175.581 174.700 0.090 0.000 1.099 104 T CA 0.558 62.681 62.100 0.038 0.000 1.063 104 T CB 0.530 69.406 68.868 0.014 0.000 0.948 104 T HN 0.930 nan 8.240 nan 0.000 0.506 105 G N -1.140 107.748 108.800 0.146 0.000 2.364 105 G HA2 0.580 4.540 3.960 0.000 0.000 0.286 105 G HA3 0.580 4.540 3.960 0.000 0.000 0.286 105 G C -0.549 174.453 174.900 0.170 0.000 1.241 105 G CA -0.127 45.094 45.100 0.202 0.000 0.887 105 G HN 0.974 nan 8.290 nan 0.000 0.484 106 G N -1.300 107.479 108.800 -0.035 0.000 2.327 106 G HA2 0.588 4.549 3.960 0.000 0.000 0.291 106 G HA3 0.588 4.549 3.960 0.000 0.000 0.291 106 G C -1.754 172.645 174.900 -0.834 0.000 1.290 106 G CA -0.081 44.654 45.100 -0.608 0.000 0.857 106 G HN 0.833 nan 8.290 nan 0.000 0.520 107 R N -0.202 119.581 120.500 -1.195 0.000 2.514 107 R HA 0.508 4.848 4.340 0.000 0.000 0.296 107 R C -1.627 174.092 176.300 -0.969 0.000 1.012 107 R CA -0.810 54.840 56.100 -0.749 0.000 0.897 107 R CB 1.172 31.218 30.300 -0.423 0.000 1.184 107 R HN 0.529 nan 8.270 nan 0.000 0.440 108 W N 3.564 124.793 121.300 -0.117 0.000 2.600 108 W HA 0.658 5.319 4.660 0.000 0.000 0.325 108 W C -0.684 175.753 176.519 -0.136 0.000 1.034 108 W CA -0.764 56.503 57.345 -0.129 0.000 1.226 108 W CB 2.172 31.564 29.460 -0.113 0.000 1.379 108 W HN 0.631 nan 8.180 nan 0.000 0.466 109 A N 2.088 124.906 122.820 -0.002 0.000 2.469 109 A HA 1.015 5.335 4.320 0.000 0.000 0.299 109 A C -1.404 176.142 177.584 -0.064 0.000 1.098 109 A CA -0.624 51.380 52.037 -0.057 0.000 0.737 109 A CB 1.920 20.860 19.000 -0.100 0.000 1.312 109 A HN 0.767 nan 8.150 nan 0.000 0.414 110 A N 0.482 123.238 122.820 -0.107 0.000 2.589 110 A HA 0.695 5.015 4.320 0.000 0.000 0.296 110 A C -1.194 176.255 177.584 -0.226 0.000 1.062 110 A CA -0.443 51.507 52.037 -0.144 0.000 0.686 110 A CB 1.180 20.103 19.000 -0.128 0.000 1.282 110 A HN 0.790 nan 8.150 nan 0.000 0.404 111 Q N 0.624 120.232 119.800 -0.320 0.000 2.282 111 Q HA 0.527 4.867 4.340 0.000 0.000 0.260 111 Q C -0.745 174.767 176.000 -0.813 0.000 0.964 111 Q CA -0.452 55.047 55.803 -0.507 0.000 0.880 111 Q CB 2.281 30.724 28.738 -0.492 0.000 1.286 111 Q HN 0.708 nan 8.270 nan 0.000 0.445 112 Q N 2.767 122.069 119.800 -0.830 0.000 2.331 112 Q HA 0.413 4.753 4.340 0.000 0.000 0.267 112 Q C -1.577 173.774 176.000 -1.081 0.000 1.006 112 Q CA -0.452 54.843 55.803 -0.847 0.000 0.818 112 Q CB 0.915 29.284 28.738 -0.614 0.000 1.276 112 Q HN 0.519 nan 8.270 nan 0.000 0.450 113 F N 3.311 123.016 119.950 -0.408 0.000 2.420 113 F HA 0.438 4.965 4.527 0.000 0.000 0.342 113 F C -0.354 175.214 175.800 -0.388 0.000 1.113 113 F CA -0.845 56.914 58.000 -0.402 0.000 1.059 113 F CB 0.899 39.795 39.000 -0.172 0.000 1.128 113 F HN 0.440 nan 8.300 nan 0.000 0.475 114 F N 1.364 121.371 119.950 0.095 0.000 2.384 114 F HA 0.383 4.910 4.527 0.000 0.000 0.338 114 F C -0.543 175.211 175.800 -0.077 0.000 1.103 114 F CA -0.694 57.349 58.000 0.072 0.000 1.157 114 F CB 0.855 39.893 39.000 0.065 0.000 1.167 114 F HN 0.381 nan 8.300 nan 0.000 0.529 115 W N 1.694 123.160 121.300 0.276 0.000 2.864 115 W HA 0.465 5.125 4.660 0.000 0.000 0.343 115 W C -1.044 175.614 176.519 0.231 0.000 1.109 115 W CA -0.557 56.907 57.345 0.198 0.000 1.192 115 W CB 1.407 30.913 29.460 0.077 0.000 1.426 115 W HN 0.282 nan 8.180 nan 0.000 0.529 116 D N 0.868 121.562 120.400 0.491 0.000 2.527 116 D HA 0.389 5.029 4.640 0.000 0.000 0.233 116 D C -0.360 176.193 176.300 0.421 0.000 1.063 116 D CA -0.964 53.256 54.000 0.367 0.000 0.880 116 D CB 1.751 42.680 40.800 0.215 0.000 1.457 116 D HN 0.119 nan 8.370 nan 0.000 0.475 117 R N 0.521 121.194 120.500 0.288 0.000 2.594 117 R HA 0.385 4.725 4.340 0.000 0.000 0.272 117 R C 0.162 176.487 176.300 0.042 0.000 1.074 117 R CA -0.319 55.830 56.100 0.081 0.000 1.105 117 R CB 0.874 31.171 30.300 -0.004 0.000 1.008 117 R HN 0.327 nan 8.270 nan 0.000 0.472 118 I N 3.397 123.940 120.570 -0.045 0.000 2.322 118 I HA 0.003 4.173 4.170 0.000 0.000 0.292 118 I C -0.115 175.998 176.117 -0.007 0.000 1.060 118 I CA -0.090 61.204 61.300 -0.010 0.000 1.309 118 I CB 0.498 38.472 38.000 -0.044 0.000 1.415 118 I HN 0.720 nan 8.210 nan 0.000 0.492 119 N N 4.413 123.119 118.700 0.009 0.000 2.716 119 N HA -0.260 4.480 4.740 0.000 0.000 0.250 119 N C 0.173 175.676 175.510 -0.011 0.000 1.033 119 N CA 1.091 54.143 53.050 0.004 0.000 0.727 119 N CB -1.000 37.489 38.487 0.003 0.000 0.950 119 N HN 0.793 nan 8.380 nan 0.000 0.541 120 D N -2.119 118.273 120.400 -0.012 0.000 2.911 120 D HA -0.283 4.357 4.640 0.000 0.000 0.227 120 D C -0.294 175.958 176.300 -0.079 0.000 1.164 120 D CA 1.057 55.039 54.000 -0.032 0.000 0.782 120 D CB -0.845 39.938 40.800 -0.028 0.000 1.094 120 D HN 0.667 nan 8.370 nan 0.000 0.425 121 H N 0.359 119.302 119.070 -0.211 0.000 2.790 121 H HA 0.064 4.620 4.556 0.000 0.000 0.358 121 H C 0.950 176.043 175.328 -0.391 0.000 1.103 121 H CA 0.748 56.610 56.048 -0.310 0.000 1.426 121 H CB 0.987 30.528 29.762 -0.369 0.000 1.424 121 H HN 0.063 nan 8.280 nan 0.000 0.599 122 D N 1.287 121.470 120.400 -0.362 0.000 2.178 122 D HA -0.142 4.498 4.640 0.000 0.000 0.201 122 D C 1.074 177.310 176.300 -0.107 0.000 0.980 122 D CA 1.517 55.401 54.000 -0.193 0.000 0.842 122 D CB 0.058 40.733 40.800 -0.210 0.000 0.948 122 D HN 0.757 nan 8.370 nan 0.000 0.472 123 H N -2.580 116.504 119.070 0.023 0.000 2.885 123 H HA 0.687 5.243 4.556 0.000 0.000 0.237 123 H C -0.809 174.254 175.328 -0.442 0.000 1.229 123 H CA -0.488 55.426 56.048 -0.224 0.000 0.947 123 H CB -0.089 29.475 29.762 -0.329 0.000 2.223 123 H HN -0.056 nan 8.280 nan 0.000 0.628 124 A N 1.295 123.565 122.820 -0.917 0.000 2.343 124 A HA 0.649 4.969 4.320 0.000 0.000 0.308 124 A C -1.623 175.507 177.584 -0.757 0.000 1.092 124 A CA -0.483 51.140 52.037 -0.690 0.000 0.751 124 A CB 1.259 19.734 19.000 -0.875 0.000 1.203 124 A HN 0.215 nan 8.150 nan 0.000 0.452 125 F N 0.586 120.554 119.950 0.030 0.000 2.629 125 F HA 0.747 5.274 4.527 0.000 0.000 0.316 125 F C 0.547 176.556 175.800 0.348 0.000 1.081 125 F CA -0.562 57.551 58.000 0.189 0.000 0.954 125 F CB 2.379 41.504 39.000 0.209 0.000 1.337 125 F HN 0.588 nan 8.300 nan 0.000 0.474 126 S N 0.629 116.681 115.700 0.588 0.000 2.526 126 S HA 0.746 5.216 4.470 0.000 0.000 0.293 126 S C -0.981 173.760 174.600 0.236 0.000 1.092 126 S CA -0.924 57.505 58.200 0.383 0.000 0.980 126 S CB 2.078 65.388 63.200 0.183 0.000 1.048 126 S HN 0.695 nan 8.310 nan 0.000 0.483 127 R N 2.072 122.439 120.500 -0.222 0.000 2.442 127 R HA 0.312 4.652 4.340 0.000 0.000 0.291 127 R C -0.429 175.704 176.300 -0.277 0.000 1.069 127 R CA 0.079 55.758 56.100 -0.703 0.000 1.022 127 R CB 0.124 29.823 30.300 -1.002 0.000 0.976 127 R HN 0.759 nan 8.270 nan 0.000 0.443 128 N N 3.604 122.189 118.700 -0.190 0.000 2.527 128 N HA 0.110 4.850 4.740 0.000 0.000 0.236 128 N C -0.801 174.703 175.510 -0.010 0.000 0.999 128 N CA -0.173 52.864 53.050 -0.023 0.000 0.935 128 N CB 0.801 39.340 38.487 0.088 0.000 1.132 128 N HN 0.602 nan 8.380 nan 0.000 0.511 129 K N 1.131 121.506 120.400 -0.041 0.000 2.437 129 K HA 0.160 4.480 4.320 0.000 0.000 0.198 129 K C 0.881 177.499 176.600 0.030 0.000 1.024 129 K CA -0.043 56.229 56.287 -0.024 0.000 1.148 129 K CB 0.434 32.888 32.500 -0.076 0.000 0.860 129 K HN 0.308 nan 8.250 nan 0.000 0.515 130 S N 1.543 117.275 115.700 0.054 0.000 2.555 130 S HA -0.083 4.387 4.470 0.000 0.000 0.230 130 S C 0.260 174.912 174.600 0.086 0.000 0.978 130 S CA 0.597 58.827 58.200 0.051 0.000 0.934 130 S CB -0.270 62.950 63.200 0.033 0.000 0.766 130 S HN 0.523 nan 8.310 nan 0.000 0.533 131 E N -1.175 119.122 120.200 0.163 0.000 2.396 131 E HA 0.494 4.844 4.350 0.000 0.000 0.280 131 E C -1.943 174.830 176.600 0.288 0.000 1.065 131 E CA -0.906 55.622 56.400 0.214 0.000 0.831 131 E CB 1.195 31.050 29.700 0.257 0.000 1.272 131 E HN -0.116 nan 8.360 nan 0.000 0.443 132 V N 1.343 121.394 119.914 0.228 0.000 2.531 132 V HA 0.488 4.608 4.120 0.000 0.000 0.301 132 V C -0.229 175.926 176.094 0.101 0.000 1.034 132 V CA -0.778 61.592 62.300 0.117 0.000 0.865 132 V CB 1.679 33.561 31.823 0.098 0.000 0.995 132 V HN 0.688 nan 8.190 nan 0.000 0.424 133 R N 2.806 123.257 120.500 -0.082 0.000 2.404 133 R HA 0.704 5.045 4.340 0.000 0.000 0.291 133 R C -0.151 176.025 176.300 -0.208 0.000 1.025 133 R CA -0.068 55.982 56.100 -0.084 0.000 0.991 133 R CB 1.442 31.520 30.300 -0.371 0.000 1.053 133 R HN 0.898 nan 8.270 nan 0.000 0.479 134 T N 0.137 114.609 114.554 -0.137 0.000 2.916 134 T HA 0.843 5.193 4.350 0.000 0.000 0.292 134 T C -0.950 173.625 174.700 -0.208 0.000 1.064 134 T CA -0.846 61.143 62.100 -0.185 0.000 1.011 134 T CB 2.007 70.788 68.868 -0.144 0.000 1.152 134 T HN 0.691 nan 8.240 nan 0.000 0.510 135 A N 0.979 123.679 122.820 -0.200 0.000 2.517 135 A HA 0.715 5.035 4.320 0.000 0.000 0.297 135 A C -1.386 176.098 177.584 -0.167 0.000 1.050 135 A CA -0.758 51.161 52.037 -0.197 0.000 0.694 135 A CB 1.702 20.585 19.000 -0.195 0.000 1.277 135 A HN 1.067 nan 8.150 nan 0.000 0.400 136 V N 2.330 122.142 119.914 -0.171 0.000 2.623 136 V HA 0.605 4.725 4.120 0.000 0.000 0.304 136 V C -1.102 174.928 176.094 -0.107 0.000 1.054 136 V CA -0.450 61.767 62.300 -0.138 0.000 0.882 136 V CB 1.619 33.334 31.823 -0.180 0.000 1.002 136 V HN 0.979 nan 8.190 nan 0.000 0.424 137 L N 3.846 125.061 121.223 -0.013 0.000 2.341 137 L HA 0.755 5.095 4.340 0.000 0.000 0.278 137 L C -0.451 176.494 176.870 0.125 0.000 1.005 137 L CA 0.109 54.986 54.840 0.061 0.000 0.818 137 L CB 1.684 43.819 42.059 0.126 0.000 1.259 137 L HN 0.834 nan 8.230 nan 0.000 0.418 138 E N 4.829 125.077 120.200 0.080 0.000 2.224 138 E HA 0.553 4.903 4.350 0.000 0.000 0.265 138 E C -1.537 175.154 176.600 0.152 0.000 0.878 138 E CA -0.530 55.916 56.400 0.078 0.000 0.759 138 E CB 1.471 31.162 29.700 -0.015 0.000 1.164 138 E HN 0.691 nan 8.360 nan 0.000 0.414 139 I N 2.795 123.502 120.570 0.228 0.000 2.433 139 I HA 0.278 4.448 4.170 0.000 0.000 0.292 139 I C -0.451 175.749 176.117 0.140 0.000 1.001 139 I CA -0.670 60.758 61.300 0.213 0.000 1.119 139 I CB 2.091 40.281 38.000 0.318 0.000 1.289 139 I HN 0.343 nan 8.210 nan 0.000 0.438 140 S N 4.501 120.257 115.700 0.094 0.000 2.664 140 S HA 0.611 5.081 4.470 0.000 0.000 0.262 140 S C 0.364 174.993 174.600 0.049 0.000 1.229 140 S CA 0.265 58.501 58.200 0.059 0.000 1.151 140 S CB 0.407 63.626 63.200 0.031 0.000 1.054 140 S HN 1.108 nan 8.310 nan 0.000 0.483 141 G N 3.873 112.703 108.800 0.051 0.000 2.634 141 G HA2 -0.373 3.587 3.960 0.000 0.000 0.318 141 G HA3 -0.373 3.587 3.960 0.000 0.000 0.318 141 G C 1.299 176.218 174.900 0.032 0.000 1.207 141 G CA 0.850 45.970 45.100 0.033 0.000 0.987 141 G HN 1.263 nan 8.290 nan 0.000 0.547 142 S N 0.725 116.439 115.700 0.024 0.000 2.461 142 S HA 0.117 4.587 4.470 0.000 0.000 0.228 142 S C 0.988 175.607 174.600 0.031 0.000 1.005 142 S CA 1.652 59.865 58.200 0.021 0.000 0.942 142 S CB -0.178 63.031 63.200 0.015 0.000 0.776 142 S HN 0.670 nan 8.310 nan 0.000 0.514 143 E N 0.543 120.768 120.200 0.040 0.000 2.227 143 E HA 0.396 4.746 4.350 0.000 0.000 0.268 143 E C -0.923 175.723 176.600 0.076 0.000 0.990 143 E CA -0.670 55.763 56.400 0.056 0.000 0.856 143 E CB 1.002 30.734 29.700 0.052 0.000 1.159 143 E HN 0.571 nan 8.360 nan 0.000 0.401 144 Q N 0.584 120.438 119.800 0.091 0.000 2.418 144 Q HA 0.771 5.112 4.340 0.000 0.000 0.282 144 Q C -1.835 174.230 176.000 0.110 0.000 1.044 144 Q CA -1.235 54.629 55.803 0.102 0.000 0.813 144 Q CB 1.950 30.737 28.738 0.083 0.000 1.428 144 Q HN 0.437 nan 8.270 nan 0.000 0.402 145 A N 1.917 124.788 122.820 0.086 0.000 2.486 145 A HA 0.794 5.114 4.320 0.000 0.000 0.300 145 A C -1.370 176.192 177.584 -0.036 0.000 1.048 145 A CA -0.745 51.300 52.037 0.013 0.000 0.696 145 A CB 1.422 20.371 19.000 -0.086 0.000 1.278 145 A HN 0.693 nan 8.150 nan 0.000 0.405 146 I N 1.611 122.174 120.570 -0.010 0.000 2.465 146 I HA 0.513 4.683 4.170 0.000 0.000 0.291 146 I C -0.947 175.119 176.117 -0.084 0.000 1.014 146 I CA -0.995 60.307 61.300 0.003 0.000 1.093 146 I CB 2.140 40.239 38.000 0.166 0.000 1.267 146 I HN 0.326 nan 8.210 nan 0.000 0.431 147 V N 5.269 125.040 119.914 -0.238 0.000 2.487 147 V HA 0.690 4.811 4.120 0.000 0.000 0.298 147 V C 0.109 175.948 176.094 -0.426 0.000 1.028 147 V CA -0.427 61.626 62.300 -0.412 0.000 0.860 147 V CB 1.652 33.131 31.823 -0.573 0.000 0.991 147 V HN 0.847 nan 8.190 nan 0.000 0.427 148 A N 3.548 125.932 122.820 -0.728 0.000 2.299 148 A HA 1.047 5.367 4.320 0.000 0.000 0.332 148 A C 0.225 176.982 177.584 -1.378 0.000 1.131 148 A CA 0.053 51.606 52.037 -0.806 0.000 0.844 148 A CB 1.777 20.478 19.000 -0.499 0.000 1.251 148 A HN 1.314 nan 8.150 nan 0.000 0.486 149 G N -1.087 107.161 108.800 -0.919 0.000 2.550 149 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 149 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 149 G C -1.736 173.147 174.900 -0.029 0.000 1.402 149 G CA -0.243 44.442 45.100 -0.692 0.000 0.784 149 G HN 1.145 nan 8.290 nan 0.000 0.482 150 I N -0.065 120.604 120.570 0.165 0.000 2.802 150 I HA 0.706 4.876 4.170 0.000 0.000 0.298 150 I C -1.026 175.185 176.117 0.156 0.000 1.176 150 I CA -0.839 60.634 61.300 0.288 0.000 1.025 150 I CB 2.261 40.475 38.000 0.356 0.000 1.243 150 I HN 0.889 nan 8.210 nan 0.000 0.424 151 E N 4.205 124.486 120.200 0.133 0.000 2.449 151 E HA 0.550 4.901 4.350 0.000 0.000 0.278 151 E C 0.093 176.734 176.600 0.069 0.000 0.992 151 E CA -0.571 55.873 56.400 0.074 0.000 0.807 151 E CB 1.696 31.424 29.700 0.047 0.000 1.350 151 E HN 0.916 nan 8.360 nan 0.000 0.462 152 G N 0.376 109.192 108.800 0.027 0.000 2.166 152 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 152 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 152 G C -0.251 174.653 174.900 0.006 0.000 0.986 152 G CA 0.563 45.671 45.100 0.014 0.000 0.683 152 G HN 0.425 nan 8.290 nan 0.000 0.527 153 L N 2.494 123.714 121.223 -0.004 0.000 2.302 153 L HA 0.629 4.969 4.340 0.000 0.000 0.285 153 L C 0.500 177.310 176.870 -0.101 0.000 1.090 153 L CA -0.275 54.546 54.840 -0.031 0.000 0.866 153 L CB 0.596 42.643 42.059 -0.020 0.000 1.244 153 L HN 0.071 nan 8.230 nan 0.000 0.435 154 T N 5.018 119.512 114.554 -0.099 0.000 2.780 154 T HA 0.552 4.902 4.350 0.000 0.000 0.294 154 T C -0.156 174.435 174.700 -0.181 0.000 0.949 154 T CA -0.197 61.820 62.100 -0.138 0.000 1.074 154 T CB 0.865 69.676 68.868 -0.095 0.000 0.910 154 T HN 0.505 nan 8.240 nan 0.000 0.501 155 V N 2.380 122.119 119.914 -0.292 0.000 3.001 155 V HA 0.907 5.028 4.120 0.000 0.000 0.314 155 V C -0.914 175.044 176.094 -0.227 0.000 1.099 155 V CA -1.194 60.891 62.300 -0.359 0.000 0.989 155 V CB 2.047 33.366 31.823 -0.839 0.000 1.040 155 V HN 0.836 nan 8.190 nan 0.000 0.434 156 L N 1.584 122.811 121.223 0.006 0.000 2.513 156 L HA 0.652 4.992 4.340 0.000 0.000 0.261 156 L C -1.126 175.835 176.870 0.151 0.000 0.945 156 L CA -0.530 54.354 54.840 0.074 0.000 0.848 156 L CB 2.212 44.199 42.059 -0.121 0.000 1.334 156 L HN 0.810 nan 8.230 nan 0.000 0.407 157 K N 2.380 122.820 120.400 0.067 0.000 2.274 157 K HA 0.311 4.631 4.320 0.000 0.000 0.262 157 K C 0.558 177.079 176.600 -0.132 0.000 0.961 157 K CA -0.194 56.052 56.287 -0.068 0.000 0.833 157 K CB 2.002 34.365 32.500 -0.228 0.000 1.102 157 K HN 0.758 nan 8.250 nan 0.000 0.436 158 S N 0.479 116.111 115.700 -0.112 0.000 2.522 158 S HA -0.031 4.439 4.470 0.000 0.000 0.227 158 S C 0.958 175.508 174.600 -0.084 0.000 0.986 158 S CA 0.428 58.546 58.200 -0.136 0.000 0.929 158 S CB 0.151 63.305 63.200 -0.076 0.000 0.769 158 S HN 0.669 nan 8.310 nan 0.000 0.529 159 T N -1.189 113.328 114.554 -0.061 0.000 2.661 159 T HA 0.505 4.855 4.350 0.000 0.000 0.305 159 T C -0.072 174.606 174.700 -0.036 0.000 1.441 159 T CA 0.297 62.386 62.100 -0.019 0.000 0.999 159 T CB 0.796 69.681 68.868 0.028 0.000 1.650 159 T HN 1.128 nan 8.240 nan 0.000 0.489 160 G N 0.951 109.760 108.800 0.015 0.000 2.212 160 G HA2 0.015 3.975 3.960 0.000 0.000 0.255 160 G HA3 0.015 3.975 3.960 0.000 0.000 0.255 160 G C -0.019 174.763 174.900 -0.198 0.000 1.062 160 G CA 0.882 45.999 45.100 0.029 0.000 0.815 160 G HN 1.287 nan 8.290 nan 0.000 0.497 161 S N -0.487 115.104 115.700 -0.182 0.000 2.566 161 S HA 0.703 5.173 4.470 0.000 0.000 0.273 161 S C -0.549 173.991 174.600 -0.099 0.000 1.157 161 S CA 0.315 58.384 58.200 -0.218 0.000 0.938 161 S CB 1.411 64.513 63.200 -0.164 0.000 1.087 161 S HN 0.915 nan 8.310 nan 0.000 0.474 162 E N 2.469 122.618 120.200 -0.085 0.000 2.456 162 E HA 0.721 5.071 4.350 0.000 0.000 0.276 162 E C -1.764 174.921 176.600 0.140 0.000 0.981 162 E CA -1.016 55.424 56.400 0.067 0.000 0.814 162 E CB 1.590 31.370 29.700 0.133 0.000 1.382 162 E HN 0.368 nan 8.360 nan 0.000 0.459 163 F N 1.597 121.542 119.950 -0.009 0.000 2.991 163 F HA 0.345 4.872 4.527 0.000 0.000 0.355 163 F C -1.846 174.081 175.800 0.212 0.000 1.262 163 F CA -0.090 57.911 58.000 0.001 0.000 1.127 163 F CB 1.020 40.046 39.000 0.042 0.000 1.447 163 F HN 0.755 nan 8.300 nan 0.000 0.584 164 H N 1.774 120.757 119.070 -0.144 0.000 2.960 164 H HA 0.731 5.287 4.556 0.000 0.000 0.323 164 H C 0.467 175.594 175.328 -0.334 0.000 1.326 164 H CA -1.304 54.596 56.048 -0.247 0.000 1.124 164 H CB 1.455 31.135 29.762 -0.136 0.000 1.853 164 H HN 0.820 nan 8.280 nan 0.000 0.536 165 G N -0.587 108.052 108.800 -0.268 0.000 2.176 165 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 165 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 165 G C -0.018 174.742 174.900 -0.234 0.000 0.979 165 G CA 0.188 45.173 45.100 -0.192 0.000 0.641 165 G HN 0.847 nan 8.290 nan 0.000 0.530 166 F N 0.467 120.263 119.950 -0.257 0.000 2.389 166 F HA 0.734 5.261 4.527 0.000 0.000 0.337 166 F C -1.257 174.495 175.800 -0.080 0.000 1.112 166 F CA -3.138 54.749 58.000 -0.188 0.000 1.192 166 F CB -0.595 38.245 39.000 -0.268 0.000 1.185 166 F HN -0.041 nan 8.300 nan 0.000 0.552 167 P HA 0.222 nan 4.420 nan 0.000 0.269 167 P C -1.109 176.279 177.300 0.147 0.000 1.217 167 P CA -0.373 62.781 63.100 0.090 0.000 0.783 167 P CB 0.479 32.241 31.700 0.102 0.000 0.898 168 R N 1.726 122.268 120.500 0.069 0.000 2.468 168 R HA 0.303 4.643 4.340 0.000 0.000 0.302 168 R C -0.514 175.821 176.300 0.059 0.000 1.041 168 R CA -0.693 55.459 56.100 0.087 0.000 0.899 168 R CB 1.175 31.486 30.300 0.018 0.000 1.167 168 R HN 0.550 nan 8.270 nan 0.000 0.483 169 D N 1.195 121.644 120.400 0.082 0.000 2.569 169 D HA 0.077 4.717 4.640 0.000 0.000 0.266 169 D C 0.771 177.053 176.300 -0.031 0.000 1.164 169 D CA -0.944 53.078 54.000 0.036 0.000 1.071 169 D CB 0.701 41.554 40.800 0.089 0.000 1.183 169 D HN 0.322 nan 8.370 nan 0.000 0.613 170 K N -1.118 119.181 120.400 -0.168 0.000 2.442 170 K HA -0.165 4.155 4.320 0.000 0.000 0.198 170 K C 0.481 176.839 176.600 -0.404 0.000 1.044 170 K CA 1.149 57.240 56.287 -0.327 0.000 0.948 170 K CB -0.480 31.727 32.500 -0.489 0.000 0.762 170 K HN 0.352 nan 8.250 nan 0.000 0.472 171 Y N 1.514 121.837 120.300 0.037 0.000 2.458 171 Y HA 0.191 4.741 4.550 0.000 0.000 0.256 171 Y C 0.154 176.085 175.900 0.052 0.000 1.159 171 Y CA -0.310 57.813 58.100 0.037 0.000 1.261 171 Y CB 0.565 39.044 38.460 0.031 0.000 1.119 171 Y HN -0.106 nan 8.280 nan 0.000 0.524 172 T N 0.345 114.993 114.554 0.157 0.000 2.771 172 T HA 0.258 4.608 4.350 0.000 0.000 0.291 172 T C 1.122 175.904 174.700 0.137 0.000 0.954 172 T CA 0.184 62.384 62.100 0.167 0.000 1.045 172 T CB 1.167 70.156 68.868 0.202 0.000 0.917 172 T HN 0.399 nan 8.240 nan 0.000 0.484 173 T N 0.354 114.993 114.554 0.142 0.000 2.969 173 T HA 0.208 4.558 4.350 0.000 0.000 0.258 173 T C 0.541 175.331 174.700 0.149 0.000 0.962 173 T CA -0.483 61.688 62.100 0.117 0.000 0.903 173 T CB -0.105 68.814 68.868 0.086 0.000 1.177 173 T HN 0.313 nan 8.240 nan 0.000 0.511 174 L N 3.541 124.876 121.223 0.187 0.000 2.540 174 L HA 0.288 4.628 4.340 0.000 0.000 0.276 174 L C -0.144 176.930 176.870 0.339 0.000 1.212 174 L CA 0.386 55.360 54.840 0.224 0.000 0.893 174 L CB 0.175 42.314 42.059 0.133 0.000 1.138 174 L HN 0.185 nan 8.230 nan 0.000 0.491 175 Q N 4.343 124.307 119.800 0.273 0.000 2.243 175 Q HA 0.267 4.608 4.340 0.000 0.000 0.252 175 Q C -0.386 175.806 176.000 0.320 0.000 0.909 175 Q CA -0.282 55.664 55.803 0.239 0.000 0.922 175 Q CB 1.112 29.942 28.738 0.154 0.000 1.215 175 Q HN 0.641 nan 8.270 nan 0.000 0.427 176 E N 0.683 121.018 120.200 0.225 0.000 2.404 176 E HA 0.200 4.550 4.350 0.000 0.000 0.261 176 E C -0.261 176.470 176.600 0.218 0.000 1.074 176 E CA 0.278 56.812 56.400 0.223 0.000 0.917 176 E CB 0.768 30.472 29.700 0.006 0.000 0.965 176 E HN 0.370 nan 8.360 nan 0.000 0.433 177 T N -0.545 114.173 114.554 0.273 0.000 2.894 177 T HA 0.244 4.594 4.350 0.000 0.000 0.309 177 T C 0.151 175.009 174.700 0.263 0.000 1.208 177 T CA -0.449 61.788 62.100 0.228 0.000 1.016 177 T CB 1.456 70.457 68.868 0.222 0.000 1.192 177 T HN 0.548 nan 8.240 nan 0.000 0.491 178 T N -0.554 114.119 114.554 0.198 0.000 3.044 178 T HA 0.359 4.709 4.350 0.000 0.000 0.260 178 T C -0.143 174.652 174.700 0.159 0.000 1.019 178 T CA -0.175 62.048 62.100 0.205 0.000 0.921 178 T CB 0.176 69.132 68.868 0.147 0.000 1.053 178 T HN 0.461 nan 8.240 nan 0.000 0.533 179 D N 1.384 121.869 120.400 0.141 0.000 2.616 179 D HA 0.381 5.021 4.640 0.000 0.000 0.238 179 D C -0.651 175.727 176.300 0.131 0.000 1.354 179 D CA -0.470 53.602 54.000 0.121 0.000 0.970 179 D CB 1.838 42.709 40.800 0.119 0.000 1.369 179 D HN 0.623 nan 8.370 nan 0.000 0.585 180 R N 2.252 122.807 120.500 0.092 0.000 2.752 180 R HA 0.602 4.942 4.340 0.000 0.000 0.271 180 R C -0.914 175.374 176.300 -0.021 0.000 1.026 180 R CA -0.895 55.258 56.100 0.090 0.000 0.901 180 R CB 0.801 31.154 30.300 0.089 0.000 1.243 180 R HN 0.173 nan 8.270 nan 0.000 0.463 181 I N 1.323 121.829 120.570 -0.107 0.000 2.532 181 I HA 0.246 4.417 4.170 0.000 0.000 0.292 181 I C -0.699 175.299 176.117 -0.197 0.000 1.014 181 I CA -1.017 60.122 61.300 -0.268 0.000 1.340 181 I CB 1.578 39.231 38.000 -0.578 0.000 1.422 181 I HN 0.425 nan 8.210 nan 0.000 0.528 182 L N 6.809 127.923 121.223 -0.181 0.000 2.377 182 L HA 0.688 5.029 4.340 0.000 0.000 0.270 182 L C -0.650 176.210 176.870 -0.016 0.000 0.991 182 L CA -0.086 54.697 54.840 -0.095 0.000 0.851 182 L CB 1.111 43.112 42.059 -0.097 0.000 1.218 182 L HN 0.620 nan 8.230 nan 0.000 0.420 183 A N 3.066 125.838 122.820 -0.081 0.000 2.371 183 A HA 0.897 5.217 4.320 0.000 0.000 0.311 183 A C -0.516 177.016 177.584 -0.088 0.000 1.068 183 A CA -0.276 51.704 52.037 -0.094 0.000 0.744 183 A CB 1.792 20.653 19.000 -0.232 0.000 1.239 183 A HN 0.636 nan 8.150 nan 0.000 0.435 184 T N 0.143 114.611 114.554 -0.143 0.000 2.762 184 T HA 0.515 4.865 4.350 0.000 0.000 0.301 184 T C -2.107 172.467 174.700 -0.210 0.000 1.299 184 T CA -0.566 61.435 62.100 -0.165 0.000 1.005 184 T CB 1.518 70.310 68.868 -0.126 0.000 1.377 184 T HN 0.545 nan 8.240 nan 0.000 0.504 185 D N 1.973 122.267 120.400 -0.176 0.000 2.381 185 D HA 0.407 5.047 4.640 0.000 0.000 0.235 185 D C -0.264 175.956 176.300 -0.132 0.000 1.068 185 D CA -0.153 53.755 54.000 -0.154 0.000 0.832 185 D CB 1.854 42.574 40.800 -0.133 0.000 1.101 185 D HN 0.328 nan 8.370 nan 0.000 0.515 186 V N 2.345 122.175 119.914 -0.140 0.000 2.415 186 V HA 0.107 4.227 4.120 0.000 0.000 0.267 186 V C 0.518 176.598 176.094 -0.022 0.000 1.042 186 V CA 0.241 62.484 62.300 -0.095 0.000 1.000 186 V CB 0.419 32.173 31.823 -0.115 0.000 1.015 186 V HN 0.411 nan 8.190 nan 0.000 0.478 187 S N 4.366 120.065 115.700 -0.002 0.000 2.669 187 S HA 0.788 5.258 4.470 0.000 0.000 0.315 187 S C -0.010 174.628 174.600 0.064 0.000 1.106 187 S CA -0.356 57.863 58.200 0.032 0.000 1.107 187 S CB 1.363 64.572 63.200 0.013 0.000 0.990 187 S HN 0.992 nan 8.310 nan 0.000 0.471 188 A N 3.935 126.830 122.820 0.125 0.000 2.449 188 A HA 0.885 5.205 4.320 0.000 0.000 0.302 188 A C -0.625 177.092 177.584 0.222 0.000 1.048 188 A CA -0.884 51.271 52.037 0.198 0.000 0.708 188 A CB 1.383 20.543 19.000 0.267 0.000 1.274 188 A HN 0.708 nan 8.150 nan 0.000 0.410 189 R N 0.464 121.103 120.500 0.232 0.000 2.574 189 R HA 0.556 4.897 4.340 0.000 0.000 0.288 189 R C -1.852 174.655 176.300 0.346 0.000 1.004 189 R CA -0.306 55.868 56.100 0.123 0.000 0.895 189 R CB 1.870 32.300 30.300 0.217 0.000 1.191 189 R HN 0.839 nan 8.270 nan 0.000 0.444 190 W N 1.603 122.959 121.300 0.095 0.000 2.785 190 W HA 0.578 5.238 4.660 0.000 0.000 0.333 190 W C -0.867 175.555 176.519 -0.162 0.000 1.062 190 W CA -1.260 56.090 57.345 0.009 0.000 1.233 190 W CB 0.861 30.245 29.460 -0.126 0.000 1.413 190 W HN 0.283 nan 8.180 nan 0.000 0.489 191 R N 3.037 123.605 120.500 0.113 0.000 2.265 191 R HA 0.363 4.703 4.340 0.000 0.000 0.319 191 R C -1.144 175.122 176.300 -0.057 0.000 1.006 191 R CA -0.638 55.403 56.100 -0.098 0.000 0.880 191 R CB 0.592 30.869 30.300 -0.038 0.000 1.077 191 R HN 0.662 nan 8.270 nan 0.000 0.454 192 Y N 2.403 122.775 120.300 0.120 0.000 2.304 192 Y HA 0.066 4.617 4.550 0.000 0.000 0.327 192 Y C 1.307 177.260 175.900 0.089 0.000 1.209 192 Y CA -0.338 57.852 58.100 0.150 0.000 1.299 192 Y CB 1.106 39.678 38.460 0.188 0.000 1.249 192 Y HN 0.645 nan 8.280 nan 0.000 0.519 193 N N -0.337 118.526 118.700 0.272 0.000 2.268 193 N HA 0.068 4.808 4.740 0.000 0.000 0.204 193 N C -0.163 175.437 175.510 0.149 0.000 1.124 193 N CA 0.141 53.297 53.050 0.176 0.000 0.838 193 N CB 0.692 39.269 38.487 0.149 0.000 0.994 193 N HN 0.541 nan 8.380 nan 0.000 0.489 194 T N -0.839 113.815 114.554 0.166 0.000 2.827 194 T HA 0.125 4.476 4.350 0.000 0.000 0.328 194 T C 0.297 175.049 174.700 0.086 0.000 1.598 194 T CA -0.601 61.559 62.100 0.101 0.000 1.043 194 T CB 1.363 70.263 68.868 0.054 0.000 1.447 194 T HN -0.049 nan 8.240 nan 0.000 0.491 195 V N 0.402 120.356 119.914 0.067 0.000 3.506 195 V HA 0.357 4.477 4.120 0.000 0.000 0.263 195 V C 0.979 177.047 176.094 -0.043 0.000 1.203 195 V CA 1.096 63.456 62.300 0.100 0.000 1.133 195 V CB -0.748 31.154 31.823 0.131 0.000 0.802 195 V HN 0.860 nan 8.190 nan 0.000 0.459 196 E N 1.538 121.684 120.200 -0.090 0.000 1.972 196 E HA 0.442 4.792 4.350 0.000 0.000 0.292 196 E C -0.572 175.857 176.600 -0.284 0.000 1.193 196 E CA -0.159 56.153 56.400 -0.146 0.000 1.228 196 E CB 0.326 29.981 29.700 -0.075 0.000 1.167 196 E HN 0.428 nan 8.360 nan 0.000 0.479 197 V N 1.509 121.067 119.914 -0.593 0.000 2.823 197 V HA 0.125 4.245 4.120 0.000 0.000 0.312 197 V C -0.273 175.276 176.094 -0.909 0.000 1.072 197 V CA -1.058 60.761 62.300 -0.801 0.000 0.937 197 V CB 2.096 33.190 31.823 -1.215 0.000 1.013 197 V HN 0.463 nan 8.190 nan 0.000 0.430 198 D N 2.230 122.331 120.400 -0.499 0.000 2.563 198 D HA 0.208 4.849 4.640 0.000 0.000 0.222 198 D C 0.887 177.073 176.300 -0.190 0.000 1.145 198 D CA -0.223 53.616 54.000 -0.269 0.000 1.001 198 D CB 0.143 40.884 40.800 -0.098 0.000 1.049 198 D HN 0.335 nan 8.370 nan 0.000 0.515 199 F N 1.077 121.017 119.950 -0.017 0.000 2.085 199 F HA -0.245 4.282 4.527 0.000 0.000 0.299 199 F C 2.117 178.018 175.800 0.169 0.000 1.096 199 F CA 1.219 59.249 58.000 0.050 0.000 1.227 199 F CB -0.356 38.664 39.000 0.034 0.000 0.983 199 F HN 0.291 nan 8.300 nan 0.000 0.482 200 D N -0.136 120.453 120.400 0.314 0.000 2.117 200 D HA -0.100 4.540 4.640 0.000 0.000 0.198 200 D C 2.364 178.817 176.300 0.255 0.000 0.982 200 D CA 1.452 55.617 54.000 0.273 0.000 0.828 200 D CB -0.610 40.307 40.800 0.195 0.000 0.967 200 D HN 0.287 nan 8.370 nan 0.000 0.464 201 A N 0.753 123.676 122.820 0.172 0.000 1.930 201 A HA -0.094 4.227 4.320 0.000 0.000 0.217 201 A C 2.536 180.207 177.584 0.145 0.000 1.175 201 A CA 0.962 53.080 52.037 0.134 0.000 0.627 201 A CB -0.620 18.430 19.000 0.084 0.000 0.815 201 A HN 0.126 nan 8.150 nan 0.000 0.443 202 V N -1.331 118.671 119.914 0.147 0.000 2.307 202 V HA -0.274 3.846 4.120 0.000 0.000 0.245 202 V C 2.337 178.488 176.094 0.094 0.000 1.045 202 V CA 2.024 64.360 62.300 0.059 0.000 1.024 202 V CB -1.112 30.771 31.823 0.100 0.000 0.651 202 V HN 0.713 nan 8.190 nan 0.000 0.449 203 Y N 1.629 122.072 120.300 0.238 0.000 2.128 203 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 203 Y C 2.420 178.407 175.900 0.146 0.000 1.154 203 Y CA 1.964 60.260 58.100 0.327 0.000 1.149 203 Y CB -0.564 38.133 38.460 0.396 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.909 122.023 122.820 0.186 0.000 1.908 204 A HA -0.234 4.086 4.320 0.000 0.000 0.218 204 A C 2.489 180.035 177.584 -0.064 0.000 1.181 204 A CA 2.076 54.136 52.037 0.040 0.000 0.627 204 A CB -1.437 17.628 19.000 0.110 0.000 0.818 204 A HN 0.547 nan 8.150 nan 0.000 0.445 205 S N -0.767 114.920 115.700 -0.022 0.000 2.345 205 S HA -0.121 4.349 4.470 0.000 0.000 0.220 205 S C 1.930 176.471 174.600 -0.099 0.000 1.031 205 S CA 1.605 59.806 58.200 0.002 0.000 0.996 205 S CB -0.515 62.793 63.200 0.181 0.000 0.882 205 S HN 0.300 nan 8.310 nan 0.000 0.445 206 V N 2.652 122.386 119.914 -0.300 0.000 2.332 206 V HA -0.161 3.959 4.120 0.000 0.000 0.248 206 V C 2.687 178.544 176.094 -0.395 0.000 1.055 206 V CA 2.269 64.267 62.300 -0.503 0.000 1.038 206 V CB -0.852 30.285 31.823 -1.143 0.000 0.651 206 V HN 0.509 nan 8.190 nan 0.000 0.450 207 R N 0.384 120.642 120.500 -0.402 0.000 2.080 207 R HA -0.172 4.169 4.340 0.000 0.000 0.236 207 R C 2.351 178.547 176.300 -0.174 0.000 1.137 207 R CA 2.111 58.028 56.100 -0.305 0.000 0.943 207 R CB -0.879 29.189 30.300 -0.385 0.000 0.846 207 R HN 0.515 nan 8.270 nan 0.000 0.431 208 G N 0.954 109.671 108.800 -0.139 0.000 2.422 208 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 208 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 208 G C 1.513 176.374 174.900 -0.064 0.000 1.146 208 G CA 0.749 45.802 45.100 -0.078 0.000 0.769 208 G HN 0.263 nan 8.290 nan 0.000 0.547 209 L N -0.205 120.968 121.223 -0.082 0.000 2.093 209 L HA 0.035 4.375 4.340 0.000 0.000 0.208 209 L C 2.887 179.721 176.870 -0.060 0.000 1.085 209 L CA 0.434 55.233 54.840 -0.067 0.000 0.755 209 L CB -0.363 41.651 42.059 -0.075 0.000 0.904 209 L HN 0.185 nan 8.230 nan 0.000 0.435 210 L N -0.580 120.591 121.223 -0.087 0.000 2.017 210 L HA -0.228 4.112 4.340 0.000 0.000 0.208 210 L C 2.509 179.385 176.870 0.009 0.000 1.073 210 L CA 1.219 56.028 54.840 -0.051 0.000 0.745 210 L CB -0.445 41.565 42.059 -0.081 0.000 0.894 210 L HN 0.250 nan 8.230 nan 0.000 0.432 211 L N -0.204 121.013 121.223 -0.010 0.000 2.046 211 L HA -0.234 4.106 4.340 0.000 0.000 0.208 211 L C 2.715 179.641 176.870 0.094 0.000 1.077 211 L CA 1.339 56.202 54.840 0.038 0.000 0.747 211 L CB -0.478 41.579 42.059 -0.003 0.000 0.896 211 L HN 0.270 nan 8.230 nan 0.000 0.432 212 K N 0.373 120.796 120.400 0.039 0.000 2.025 212 K HA -0.175 4.145 4.320 0.000 0.000 0.207 212 K C 2.164 178.786 176.600 0.036 0.000 1.049 212 K CA 1.332 57.637 56.287 0.031 0.000 0.933 212 K CB -0.077 32.424 32.500 0.001 0.000 0.714 212 K HN 0.245 nan 8.250 nan 0.000 0.438 213 A N 0.849 123.691 122.820 0.036 0.000 1.877 213 A HA -0.167 4.153 4.320 0.000 0.000 0.216 213 A C 2.015 179.628 177.584 0.048 0.000 1.186 213 A CA 1.427 53.480 52.037 0.028 0.000 0.620 213 A CB -0.884 18.126 19.000 0.016 0.000 0.822 213 A HN 0.539 nan 8.150 nan 0.000 0.443 214 F N 1.095 121.024 119.950 -0.036 0.000 2.095 214 F HA -0.137 4.390 4.527 0.000 0.000 0.298 214 F C 2.452 178.232 175.800 -0.034 0.000 1.104 214 F CA 1.549 59.527 58.000 -0.037 0.000 1.232 214 F CB -0.428 38.545 39.000 -0.045 0.000 0.987 214 F HN 0.240 nan 8.300 nan 0.000 0.475 215 A N -0.060 122.757 122.820 -0.004 0.000 1.897 215 A HA -0.119 4.201 4.320 0.000 0.000 0.215 215 A C 2.015 179.527 177.584 -0.119 0.000 1.181 215 A CA 1.597 53.579 52.037 -0.092 0.000 0.620 215 A CB -0.728 18.313 19.000 0.068 0.000 0.821 215 A HN 0.575 nan 8.150 nan 0.000 0.443 216 E N -0.322 119.842 120.200 -0.061 0.000 2.478 216 E HA 0.034 4.385 4.350 0.000 0.000 0.194 216 E C -0.347 176.231 176.600 -0.038 0.000 1.045 216 E CA 0.090 56.466 56.400 -0.040 0.000 0.868 216 E CB 0.079 29.770 29.700 -0.015 0.000 0.885 216 E HN 0.354 nan 8.360 nan 0.000 0.505 217 T N 1.047 115.556 114.554 -0.074 0.000 2.749 217 T HA 0.058 4.408 4.350 0.000 0.000 0.295 217 T C -0.454 174.215 174.700 -0.051 0.000 0.936 217 T CA -0.322 61.752 62.100 -0.045 0.000 1.060 217 T CB 0.400 69.235 68.868 -0.054 0.000 0.904 217 T HN 0.113 nan 8.240 nan 0.000 0.500 218 H N 2.852 121.882 119.070 -0.067 0.000 3.160 218 H HA 0.305 4.861 4.556 0.000 0.000 0.257 218 H C 0.438 175.736 175.328 -0.049 0.000 1.140 218 H CA 0.044 56.057 56.048 -0.058 0.000 1.492 218 H CB 0.034 29.781 29.762 -0.025 0.000 1.529 218 H HN 0.477 nan 8.280 nan 0.000 0.490 219 S N 4.729 120.217 115.700 -0.355 0.000 2.505 219 S HA 0.128 4.598 4.470 0.000 0.000 0.276 219 S C 1.074 175.517 174.600 -0.262 0.000 1.274 219 S CA -0.645 57.402 58.200 -0.254 0.000 1.053 219 S CB 0.170 63.236 63.200 -0.224 0.000 0.919 219 S HN 0.806 nan 8.310 nan 0.000 0.490 220 L N 3.742 124.894 121.223 -0.118 0.000 2.664 220 L HA 0.497 4.837 4.340 0.000 0.000 0.233 220 L C 0.563 177.452 176.870 0.031 0.000 1.113 220 L CA -0.013 54.782 54.840 -0.076 0.000 0.896 220 L CB 0.149 42.183 42.059 -0.042 0.000 1.163 220 L HN 0.753 nan 8.230 nan 0.000 0.497 221 A N -0.746 122.086 122.820 0.021 0.000 2.586 221 A HA 0.255 4.575 4.320 0.000 0.000 0.296 221 A C 0.036 177.607 177.584 -0.022 0.000 1.040 221 A CA -0.607 51.460 52.037 0.050 0.000 0.701 221 A CB 0.557 19.637 19.000 0.134 0.000 1.277 221 A HN -0.038 nan 8.150 nan 0.000 0.413 222 L N 0.434 121.613 121.223 -0.073 0.000 2.079 222 L HA -0.245 4.096 4.340 0.000 0.000 0.210 222 L C 2.488 179.361 176.870 0.005 0.000 1.081 222 L CA 2.230 57.046 54.840 -0.041 0.000 0.752 222 L CB -0.151 41.866 42.059 -0.070 0.000 0.896 222 L HN 1.049 nan 8.230 nan 0.000 0.433 223 Q N -0.676 119.128 119.800 0.007 0.000 2.096 223 Q HA -0.307 4.033 4.340 0.000 0.000 0.204 223 Q C 2.081 178.122 176.000 0.069 0.000 0.982 223 Q CA 2.039 57.863 55.803 0.035 0.000 0.850 223 Q CB -0.260 28.494 28.738 0.027 0.000 0.901 223 Q HN 0.510 nan 8.270 nan 0.000 0.422 224 Q N -0.397 119.435 119.800 0.053 0.000 2.046 224 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 224 Q C 1.714 177.778 176.000 0.106 0.000 0.975 224 Q CA 1.723 57.571 55.803 0.076 0.000 0.836 224 Q CB 0.005 28.767 28.738 0.039 0.000 0.896 224 Q HN 0.387 nan 8.270 nan 0.000 0.428 225 T N 1.412 115.999 114.554 0.054 0.000 2.684 225 T HA -0.213 4.137 4.350 0.000 0.000 0.267 225 T C 1.714 176.468 174.700 0.090 0.000 1.036 225 T CA 1.678 63.806 62.100 0.047 0.000 1.148 225 T CB -0.252 68.626 68.868 0.017 0.000 0.863 225 T HN 0.387 nan 8.240 nan 0.000 0.436 226 M N -0.198 119.461 119.600 0.098 0.000 2.086 226 M HA -0.153 4.327 4.480 0.000 0.000 0.261 226 M C 2.159 178.515 176.300 0.094 0.000 1.067 226 M CA 1.710 57.065 55.300 0.090 0.000 1.116 226 M CB -0.308 32.337 32.600 0.076 0.000 1.348 226 M HN 0.319 nan 8.290 nan 0.000 0.407 227 Y N 1.481 121.787 120.300 0.010 0.000 2.128 227 Y HA -0.278 4.273 4.550 0.000 0.000 0.284 227 Y C 2.197 178.101 175.900 0.006 0.000 1.154 227 Y CA 2.153 60.257 58.100 0.006 0.000 1.149 227 Y CB -0.273 38.191 38.460 0.006 0.000 0.976 227 Y HN 0.312 nan 8.280 nan 0.000 0.505 228 E N -0.053 120.179 120.200 0.053 0.000 2.110 228 E HA -0.224 4.126 4.350 0.000 0.000 0.193 228 E C 2.272 178.826 176.600 -0.076 0.000 0.988 228 E CA 1.675 58.057 56.400 -0.030 0.000 0.804 228 E CB -0.480 29.247 29.700 0.044 0.000 0.745 228 E HN 0.617 nan 8.360 nan 0.000 0.458 229 M N -0.121 119.461 119.600 -0.030 0.000 2.086 229 M HA -0.096 4.384 4.480 0.000 0.000 0.261 229 M C 2.374 178.623 176.300 -0.084 0.000 1.067 229 M CA 1.865 57.147 55.300 -0.029 0.000 1.116 229 M CB -0.571 32.041 32.600 0.021 0.000 1.348 229 M HN 0.142 nan 8.290 nan 0.000 0.407 230 G N -0.263 108.470 108.800 -0.112 0.000 2.402 230 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 230 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 230 G C 1.580 176.364 174.900 -0.193 0.000 1.162 230 G CA 0.732 45.750 45.100 -0.137 0.000 0.777 230 G HN 0.377 nan 8.290 nan 0.000 0.539 231 R N 0.527 120.842 120.500 -0.308 0.000 2.081 231 R HA -0.007 4.334 4.340 0.000 0.000 0.235 231 R C 2.845 179.048 176.300 -0.161 0.000 1.131 231 R CA 1.481 57.404 56.100 -0.295 0.000 0.960 231 R CB -0.388 29.669 30.300 -0.405 0.000 0.856 231 R HN 0.277 nan 8.270 nan 0.000 0.436 232 A N 0.156 122.897 122.820 -0.131 0.000 1.940 232 A HA -0.120 4.200 4.320 0.000 0.000 0.219 232 A C 2.219 179.753 177.584 -0.083 0.000 1.176 232 A CA 1.686 53.668 52.037 -0.092 0.000 0.631 232 A CB -0.450 18.506 19.000 -0.074 0.000 0.814 232 A HN 0.240 nan 8.150 nan 0.000 0.446 233 V N 0.145 120.004 119.914 -0.092 0.000 2.283 233 V HA -0.236 3.885 4.120 0.000 0.000 0.243 233 V C 2.410 178.497 176.094 -0.011 0.000 1.039 233 V CA 1.938 64.199 62.300 -0.066 0.000 1.016 233 V CB -0.685 31.036 31.823 -0.171 0.000 0.650 233 V HN 0.575 nan 8.190 nan 0.000 0.449 234 I N -0.006 120.538 120.570 -0.044 0.000 2.286 234 I HA -0.245 3.925 4.170 0.000 0.000 0.248 234 I C 2.491 178.596 176.117 -0.020 0.000 1.115 234 I CA 1.628 62.919 61.300 -0.014 0.000 1.392 234 I CB -0.443 37.539 38.000 -0.029 0.000 1.065 234 I HN 0.412 nan 8.210 nan 0.000 0.418 235 E N 0.046 120.215 120.200 -0.051 0.000 2.274 235 E HA -0.130 4.221 4.350 0.000 0.000 0.194 235 E C 1.896 178.443 176.600 -0.088 0.000 0.996 235 E CA 1.350 57.715 56.400 -0.058 0.000 0.840 235 E CB 0.033 29.696 29.700 -0.062 0.000 0.772 235 E HN 0.471 nan 8.360 nan 0.000 0.491 236 T N -0.845 113.630 114.554 -0.131 0.000 3.044 236 T HA 0.023 4.373 4.350 0.000 0.000 0.255 236 T C -0.068 174.350 174.700 -0.470 0.000 1.073 236 T CA 0.459 62.382 62.100 -0.296 0.000 1.125 236 T CB 0.086 68.728 68.868 -0.376 0.000 0.908 236 T HN 0.116 nan 8.240 nan 0.000 0.480 237 H N 0.566 119.612 119.070 -0.040 0.000 2.762 237 H HA 0.307 4.863 4.556 0.000 0.000 0.310 237 H C -2.070 173.272 175.328 0.023 0.000 1.004 237 H CA -1.957 54.087 56.048 -0.007 0.000 1.267 237 H CB 1.709 31.467 29.762 -0.006 0.000 1.437 237 H HN -0.063 nan 8.280 nan 0.000 0.498 238 P HA -0.181 nan 4.420 nan 0.000 0.220 238 P C 1.317 178.694 177.300 0.129 0.000 1.148 238 P CA 0.935 64.087 63.100 0.088 0.000 0.803 238 P CB 0.461 32.193 31.700 0.052 0.000 0.782 239 E N -0.215 120.092 120.200 0.178 0.000 2.478 239 E HA -0.061 4.289 4.350 0.000 0.000 0.198 239 E C 0.436 177.228 176.600 0.320 0.000 1.046 239 E CA 0.534 57.068 56.400 0.224 0.000 0.870 239 E CB -0.423 29.400 29.700 0.205 0.000 0.818 239 E HN 0.307 nan 8.360 nan 0.000 0.527 240 I N 2.025 122.749 120.570 0.256 0.000 2.339 240 I HA 0.110 4.280 4.170 0.000 0.000 0.290 240 I C 0.122 176.325 176.117 0.143 0.000 0.994 240 I CA -0.510 60.907 61.300 0.195 0.000 1.191 240 I CB 1.514 39.580 38.000 0.111 0.000 1.343 240 I HN -0.256 nan 8.210 nan 0.000 0.458 241 D N 4.031 124.518 120.400 0.144 0.000 2.327 241 D HA 0.032 4.672 4.640 0.000 0.000 0.205 241 D C -0.028 176.347 176.300 0.125 0.000 0.989 241 D CA 0.821 54.899 54.000 0.129 0.000 0.873 241 D CB 0.543 41.428 40.800 0.141 0.000 0.955 241 D HN 0.713 nan 8.370 nan 0.000 0.515 242 E N -0.627 119.664 120.200 0.152 0.000 2.380 242 E HA 0.429 4.779 4.350 0.000 0.000 0.281 242 E C -1.476 175.234 176.600 0.184 0.000 0.999 242 E CA -0.949 55.535 56.400 0.141 0.000 0.800 242 E CB 1.612 31.404 29.700 0.153 0.000 1.228 242 E HN -0.098 nan 8.360 nan 0.000 0.436 243 I N 0.851 121.485 120.570 0.106 0.000 2.533 243 I HA 0.428 4.598 4.170 0.000 0.000 0.290 243 I C -1.615 174.509 176.117 0.012 0.000 1.056 243 I CA -0.464 60.919 61.300 0.140 0.000 1.057 243 I CB 1.644 39.707 38.000 0.105 0.000 1.240 243 I HN 0.552 nan 8.210 nan 0.000 0.423 244 K N 7.850 128.234 120.400 -0.026 0.000 2.221 244 K HA 0.744 5.064 4.320 0.000 0.000 0.258 244 K C -1.211 175.372 176.600 -0.028 0.000 0.944 244 K CA -0.719 55.477 56.287 -0.150 0.000 0.823 244 K CB 2.046 34.276 32.500 -0.450 0.000 1.113 244 K HN 0.582 nan 8.250 nan 0.000 0.431 245 M N 0.869 120.451 119.600 -0.031 0.000 2.518 245 M HA 0.249 4.729 4.480 0.000 0.000 0.300 245 M C -0.854 175.442 176.300 -0.007 0.000 1.175 245 M CA -0.726 54.578 55.300 0.005 0.000 0.890 245 M CB 2.516 35.127 32.600 0.019 0.000 1.710 245 M HN 0.426 nan 8.290 nan 0.000 0.453 246 S N 3.587 119.288 115.700 0.002 0.000 2.745 246 S HA 0.655 5.125 4.470 0.000 0.000 0.283 246 S C -1.420 173.179 174.600 -0.001 0.000 1.170 246 S CA -0.645 57.557 58.200 0.003 0.000 1.119 246 S CB 0.339 63.544 63.200 0.008 0.000 1.035 246 S HN 0.650 nan 8.310 nan 0.000 0.483 247 L N 6.999 128.221 121.223 -0.002 0.000 2.298 247 L HA 0.579 4.919 4.340 0.000 0.000 0.284 247 L C -2.235 174.627 176.870 -0.014 0.000 1.013 247 L CA -2.117 52.712 54.840 -0.019 0.000 0.824 247 L CB 2.070 44.122 42.059 -0.012 0.000 1.221 247 L HN 0.437 nan 8.230 nan 0.000 0.418 248 P HA 0.111 nan 4.420 nan 0.000 0.282 248 P C -1.092 176.160 177.300 -0.081 0.000 1.249 248 P CA -0.593 62.503 63.100 -0.007 0.000 0.806 248 P CB 1.433 33.045 31.700 -0.146 0.000 0.984 249 N N 2.804 121.441 118.700 -0.105 0.000 2.558 249 N HA 0.081 4.821 4.740 0.000 0.000 0.233 249 N C -0.447 174.784 175.510 -0.464 0.000 1.038 249 N CA -0.160 52.746 53.050 -0.240 0.000 0.934 249 N CB 0.092 38.442 38.487 -0.228 0.000 1.175 249 N HN 0.200 nan 8.380 nan 0.000 0.512 250 K N 3.212 123.435 120.400 -0.295 0.000 2.220 250 K HA 0.084 4.404 4.320 0.000 0.000 0.283 250 K C -0.353 176.138 176.600 -0.182 0.000 1.098 250 K CA -0.354 55.780 56.287 -0.255 0.000 0.928 250 K CB 0.018 32.441 32.500 -0.130 0.000 1.214 250 K HN 0.516 nan 8.250 nan 0.000 0.442 251 H N 1.689 120.683 119.070 -0.126 0.000 3.070 251 H HA -0.021 4.535 4.556 0.000 0.000 0.313 251 H C -0.408 174.667 175.328 -0.422 0.000 0.997 251 H CA 0.204 56.033 56.048 -0.365 0.000 1.438 251 H CB 0.212 29.568 29.762 -0.677 0.000 1.455 251 H HN 0.384 nan 8.280 nan 0.000 0.575 252 H N 3.286 122.149 119.070 -0.345 0.000 2.718 252 H HA 0.177 4.733 4.556 0.000 0.000 0.295 252 H C -0.817 174.504 175.328 -0.011 0.000 1.051 252 H CA -0.654 55.296 56.048 -0.163 0.000 1.260 252 H CB -0.127 29.506 29.762 -0.216 0.000 1.403 252 H HN 0.460 nan 8.280 nan 0.000 0.488 253 F N 2.463 122.583 119.950 0.284 0.000 2.456 253 F HA 0.083 4.610 4.527 0.000 0.000 0.358 253 F C 0.513 176.506 175.800 0.322 0.000 1.095 253 F CA -0.766 57.411 58.000 0.296 0.000 1.216 253 F CB 0.491 39.637 39.000 0.243 0.000 1.125 253 F HN 0.349 nan 8.300 nan 0.000 0.549 254 L N 5.375 126.819 121.223 0.369 0.000 2.433 254 L HA 0.227 4.567 4.340 0.000 0.000 0.275 254 L C -0.348 176.547 176.870 0.041 0.000 1.128 254 L CA 0.088 54.912 54.840 -0.026 0.000 0.875 254 L CB 0.034 42.077 42.059 -0.027 0.000 1.171 254 L HN 0.343 nan 8.230 nan 0.000 0.463 255 V N 4.554 124.456 119.914 -0.019 0.000 2.585 255 V HA 0.028 4.148 4.120 0.000 0.000 0.296 255 V C 0.250 176.321 176.094 -0.037 0.000 1.035 255 V CA -0.382 61.931 62.300 0.021 0.000 1.084 255 V CB 0.938 32.783 31.823 0.038 0.000 0.953 255 V HN 0.760 nan 8.190 nan 0.000 0.483 256 D N 4.405 124.774 120.400 -0.051 0.000 2.336 256 D HA 0.235 4.875 4.640 0.000 0.000 0.249 256 D C 0.500 176.685 176.300 -0.192 0.000 1.213 256 D CA 0.080 54.018 54.000 -0.103 0.000 0.870 256 D CB 0.737 41.473 40.800 -0.106 0.000 1.076 256 D HN 0.459 nan 8.370 nan 0.000 0.483 257 L N 3.058 124.184 121.223 -0.162 0.000 2.693 257 L HA 0.124 4.464 4.340 0.000 0.000 0.235 257 L C 2.010 178.746 176.870 -0.223 0.000 1.127 257 L CA -0.152 54.570 54.840 -0.196 0.000 0.914 257 L CB 0.028 42.096 42.059 0.016 0.000 1.193 257 L HN 0.408 nan 8.230 nan 0.000 0.502 258 Q N 0.823 120.511 119.800 -0.187 0.000 2.152 258 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 258 Q C -0.568 175.336 176.000 -0.160 0.000 0.985 258 Q CA 1.551 57.279 55.803 -0.125 0.000 0.863 258 Q CB -1.033 27.648 28.738 -0.095 0.000 0.904 258 Q HN 0.416 nan 8.270 nan 0.000 0.422 259 P HA -0.156 nan 4.420 nan 0.000 0.223 259 P C 0.082 177.332 177.300 -0.082 0.000 1.144 259 P CA 1.215 64.141 63.100 -0.290 0.000 0.783 259 P CB -0.040 31.361 31.700 -0.499 0.000 0.771 260 F N -2.861 117.086 119.950 -0.006 0.000 2.653 260 F HA 0.363 4.890 4.527 0.001 0.000 0.304 260 F C 1.631 177.429 175.800 -0.003 0.000 1.092 260 F CA -0.160 57.837 58.000 -0.005 0.000 1.279 260 F CB 0.051 39.048 39.000 -0.006 0.000 1.044 260 F HN -0.068 nan 8.300 nan 0.000 0.564 261 G N 1.126 110.000 108.800 0.123 0.000 2.162 261 G HA2 -0.281 3.680 3.960 0.000 0.000 0.260 261 G HA3 -0.281 3.680 3.960 0.000 0.000 0.260 261 G C -0.062 174.878 174.900 0.066 0.000 0.976 261 G CA -0.175 44.969 45.100 0.074 0.000 0.655 261 G HN 0.429 nan 8.290 nan 0.000 0.533 262 Q N 0.772 120.620 119.800 0.081 0.000 2.274 262 Q HA 0.514 4.855 4.340 0.000 0.000 0.260 262 Q C -0.228 175.787 176.000 0.025 0.000 0.974 262 Q CA -0.583 55.258 55.803 0.064 0.000 0.876 262 Q CB 1.616 30.415 28.738 0.102 0.000 1.297 262 Q HN 0.522 nan 8.270 nan 0.000 0.446 263 D N 0.651 121.061 120.400 0.017 0.000 2.466 263 D HA 0.179 4.819 4.640 0.000 0.000 0.262 263 D C -0.527 175.770 176.300 -0.006 0.000 1.177 263 D CA -0.621 53.379 54.000 0.001 0.000 1.035 263 D CB 0.759 41.562 40.800 0.005 0.000 1.105 263 D HN 0.347 nan 8.370 nan 0.000 0.551 264 N N -0.027 118.660 118.700 -0.022 0.000 2.685 264 N HA 0.222 4.962 4.740 0.000 0.000 0.252 264 N C -2.735 172.748 175.510 -0.045 0.000 1.261 264 N CA -1.454 51.567 53.050 -0.048 0.000 0.768 264 N CB 1.356 39.790 38.487 -0.089 0.000 1.304 264 N HN 0.162 nan 8.380 nan 0.000 0.536 265 P HA 0.207 nan 4.420 nan 0.000 0.230 265 P C -0.811 176.508 177.300 0.032 0.000 1.791 265 P CA -0.028 63.080 63.100 0.014 0.000 1.020 265 P CB -0.527 31.189 31.700 0.027 0.000 1.977 266 N N 1.247 119.948 118.700 0.002 0.000 2.725 266 N HA -0.163 4.578 4.740 0.000 0.000 0.251 266 N C 0.446 176.050 175.510 0.157 0.000 1.031 266 N CA 0.908 54.015 53.050 0.094 0.000 0.720 266 N CB -1.270 37.354 38.487 0.229 0.000 0.930 266 N HN 0.555 nan 8.380 nan 0.000 0.543 267 E N -0.852 119.305 120.200 -0.072 0.000 2.354 267 E HA 0.137 4.487 4.350 0.000 0.000 0.203 267 E C 0.036 176.650 176.600 0.025 0.000 0.841 267 E CA 0.283 56.731 56.400 0.081 0.000 1.046 267 E CB 0.759 30.491 29.700 0.054 0.000 1.040 267 E HN 0.069 nan 8.360 nan 0.000 0.504 268 V N 2.589 122.347 119.914 -0.261 0.000 2.347 268 V HA 0.340 4.461 4.120 0.000 0.000 0.280 268 V C -0.918 174.973 176.094 -0.338 0.000 1.021 268 V CA -0.364 61.859 62.300 -0.127 0.000 0.847 268 V CB 0.339 32.139 31.823 -0.037 0.000 0.990 268 V HN 0.045 nan 8.190 nan 0.000 0.444 269 F N 3.296 123.345 119.950 0.166 0.000 2.561 269 F HA 0.515 5.043 4.527 0.000 0.000 0.321 269 F C -0.388 175.557 175.800 0.243 0.000 1.065 269 F CA -1.115 57.012 58.000 0.211 0.000 0.934 269 F CB 1.711 40.845 39.000 0.223 0.000 1.215 269 F HN 0.507 nan 8.300 nan 0.000 0.471 270 Y N 1.653 122.148 120.300 0.325 0.000 2.342 270 Y HA 0.717 5.268 4.550 0.000 0.000 0.338 270 Y C -0.637 175.349 175.900 0.144 0.000 0.965 270 Y CA -1.142 57.086 58.100 0.213 0.000 1.159 270 Y CB 0.927 39.516 38.460 0.215 0.000 1.157 270 Y HN 0.735 nan 8.280 nan 0.000 0.486 271 A N 6.023 128.692 122.820 -0.250 0.000 2.527 271 A HA 0.650 4.970 4.320 0.000 0.000 0.313 271 A C 0.034 177.221 177.584 -0.660 0.000 1.410 271 A CA -0.148 51.491 52.037 -0.664 0.000 1.060 271 A CB -0.754 17.904 19.000 -0.569 0.000 1.137 271 A HN 0.967 nan 8.150 nan 0.000 0.542 272 A N 2.552 124.913 122.820 -0.765 0.000 2.388 272 A HA 0.450 4.770 4.320 0.000 0.000 0.257 272 A C 0.558 178.062 177.584 -0.134 0.000 1.095 272 A CA -0.344 51.407 52.037 -0.477 0.000 0.791 272 A CB 0.215 19.152 19.000 -0.105 0.000 1.029 272 A HN 0.755 nan 8.150 nan 0.000 0.489 273 D N 0.802 121.202 120.400 0.000 0.000 2.113 273 D HA 0.056 4.697 4.640 0.000 0.000 0.206 273 D C 0.537 176.918 176.300 0.134 0.000 0.979 273 D CA 1.326 55.348 54.000 0.036 0.000 0.862 273 D CB 0.087 40.926 40.800 0.065 0.000 1.013 273 D HN 0.624 nan 8.370 nan 0.000 0.455 274 R N 0.296 120.905 120.500 0.182 0.000 2.771 274 R HA 0.473 4.813 4.340 0.000 0.000 0.274 274 R C -2.175 174.237 176.300 0.187 0.000 0.987 274 R CA -1.307 54.937 56.100 0.240 0.000 0.908 274 R CB 2.103 32.521 30.300 0.196 0.000 1.213 274 R HN 0.084 nan 8.270 nan 0.000 0.468 275 P HA 0.263 nan 4.420 nan 0.000 0.282 275 P C -1.487 175.940 177.300 0.212 0.000 1.287 275 P CA -0.295 62.857 63.100 0.087 0.000 0.792 275 P CB 0.522 32.225 31.700 0.006 0.000 1.163 276 Y N -3.889 116.445 120.300 0.056 0.000 2.534 276 Y HA 0.642 5.192 4.550 0.000 0.000 0.345 276 Y C 0.038 175.906 175.900 -0.053 0.000 1.031 276 Y CA -1.510 56.539 58.100 -0.084 0.000 1.022 276 Y CB 0.503 38.856 38.460 -0.178 0.000 1.292 276 Y HN 0.538 nan 8.280 nan 0.000 0.459 277 G N 1.670 110.464 108.800 -0.010 0.000 2.483 277 G HA2 0.417 4.378 3.960 0.000 0.000 0.248 277 G HA3 0.417 4.378 3.960 0.000 0.000 0.248 277 G C -1.659 173.266 174.900 0.042 0.000 1.248 277 G CA -0.425 44.678 45.100 0.006 0.000 0.838 277 G HN 0.744 nan 8.290 nan 0.000 0.566 278 L N 2.407 123.634 121.223 0.008 0.000 2.415 278 L HA 0.564 4.905 4.340 0.000 0.000 0.268 278 L C -1.181 175.694 176.870 0.007 0.000 0.984 278 L CA -0.763 54.107 54.840 0.049 0.000 0.853 278 L CB 1.538 43.626 42.059 0.048 0.000 1.215 278 L HN 0.312 nan 8.230 nan 0.000 0.419 279 I N 4.432 125.004 120.570 0.004 0.000 2.339 279 I HA 0.460 4.630 4.170 0.000 0.000 0.290 279 I C -0.241 175.877 176.117 0.002 0.000 0.994 279 I CA -0.080 61.217 61.300 -0.005 0.000 1.191 279 I CB 1.519 39.510 38.000 -0.014 0.000 1.343 279 I HN 0.565 nan 8.210 nan 0.000 0.458 280 E N 5.387 125.586 120.200 -0.002 0.000 2.293 280 E HA 0.914 5.265 4.350 0.000 0.000 0.270 280 E C -1.163 175.429 176.600 -0.013 0.000 0.879 280 E CA -1.178 55.217 56.400 -0.009 0.000 0.756 280 E CB 2.689 32.379 29.700 -0.016 0.000 1.208 280 E HN 0.585 nan 8.360 nan 0.000 0.428 281 A N 1.355 124.163 122.820 -0.022 0.000 2.601 281 A HA 0.689 5.010 4.320 0.000 0.000 0.291 281 A C -1.202 176.349 177.584 -0.054 0.000 1.075 281 A CA -0.736 51.289 52.037 -0.021 0.000 0.671 281 A CB 2.063 21.080 19.000 0.027 0.000 1.277 281 A HN 0.400 nan 8.150 nan 0.000 0.417 282 T N 1.105 115.624 114.554 -0.058 0.000 2.812 282 T HA 0.595 4.946 4.350 0.000 0.000 0.282 282 T C -0.922 173.764 174.700 -0.023 0.000 0.990 282 T CA -0.008 62.035 62.100 -0.095 0.000 0.960 282 T CB 0.575 69.344 68.868 -0.165 0.000 0.948 282 T HN 0.407 nan 8.240 nan 0.000 0.438 283 I N 4.137 124.695 120.570 -0.020 0.000 2.378 283 I HA 0.403 4.573 4.170 0.000 0.000 0.291 283 I C 0.158 176.273 176.117 -0.003 0.000 0.992 283 I CA -0.360 60.938 61.300 -0.005 0.000 1.154 283 I CB 1.620 39.575 38.000 -0.076 0.000 1.315 283 I HN 0.618 nan 8.210 nan 0.000 0.448 284 Q N 4.760 124.572 119.800 0.020 0.000 2.528 284 Q HA 0.625 4.965 4.340 0.000 0.000 0.289 284 Q C -0.642 175.382 176.000 0.039 0.000 1.091 284 Q CA -1.235 54.590 55.803 0.037 0.000 0.797 284 Q CB 1.950 30.719 28.738 0.051 0.000 1.466 284 Q HN 0.463 nan 8.270 nan 0.000 0.436 285 R N 1.219 121.750 120.500 0.051 0.000 2.347 285 R HA 0.050 4.390 4.340 0.000 0.000 0.304 285 R C -0.381 175.951 176.300 0.053 0.000 1.072 285 R CA -0.072 56.057 56.100 0.048 0.000 0.980 285 R CB 0.706 31.041 30.300 0.058 0.000 0.986 285 R HN 0.755 nan 8.270 nan 0.000 0.448 286 E N 3.063 123.291 120.200 0.047 0.000 2.606 286 E HA -0.054 4.297 4.350 0.000 0.000 0.248 286 E C 0.410 177.039 176.600 0.048 0.000 1.005 286 E CA 1.306 57.735 56.400 0.047 0.000 0.946 286 E CB 0.174 29.900 29.700 0.043 0.000 0.928 286 E HN 0.929 nan 8.360 nan 0.000 0.494 287 G N 3.110 111.941 108.800 0.050 0.000 2.218 287 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 287 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 287 G C 0.226 175.163 174.900 0.062 0.000 0.994 287 G CA 0.142 45.272 45.100 0.051 0.000 0.637 287 G HN 0.811 nan 8.290 nan 0.000 0.505 288 S N -0.019 115.724 115.700 0.073 0.000 2.645 288 S HA 0.659 5.130 4.470 0.000 0.000 0.266 288 S C 0.493 175.154 174.600 0.102 0.000 1.258 288 S CA 0.071 58.327 58.200 0.093 0.000 0.990 288 S CB 1.654 64.917 63.200 0.106 0.000 0.967 288 S HN 0.741 nan 8.310 nan 0.000 0.556 289 R N -0.176 120.402 120.500 0.131 0.000 2.679 289 R HA 0.362 4.702 4.340 0.000 0.000 0.268 289 R C 0.406 176.795 176.300 0.148 0.000 1.044 289 R CA 0.505 56.690 56.100 0.141 0.000 1.105 289 R CB 0.155 30.567 30.300 0.187 0.000 0.989 289 R HN 0.854 nan 8.270 nan 0.000 0.447 290 A N 2.355 125.247 122.820 0.120 0.000 2.594 290 A HA 0.262 4.583 4.320 0.000 0.000 0.287 290 A C 0.199 177.847 177.584 0.106 0.000 1.227 290 A CA 0.485 52.581 52.037 0.099 0.000 0.952 290 A CB 0.083 19.120 19.000 0.061 0.000 1.161 290 A HN 0.910 nan 8.150 nan 0.000 0.524 291 D N -1.027 119.471 120.400 0.162 0.000 3.285 291 D HA 0.286 4.926 4.640 0.000 0.000 0.314 291 D C -0.213 176.229 176.300 0.238 0.000 1.601 291 D CA -0.380 53.723 54.000 0.171 0.000 0.772 291 D CB -1.238 39.620 40.800 0.095 0.000 1.312 291 D HN 0.594 nan 8.370 nan 0.000 0.550 292 H N 0.570 119.799 119.070 0.265 0.000 3.064 292 H HA 0.219 4.775 4.556 0.000 0.000 0.329 292 H C -1.493 173.933 175.328 0.162 0.000 1.020 292 H CA -0.051 56.115 56.048 0.197 0.000 1.402 292 H CB 1.571 31.439 29.762 0.176 0.000 1.379 292 H HN 0.077 nan 8.280 nan 0.000 0.594 293 P HA -0.168 nan 4.420 nan 0.000 0.219 293 P C 1.593 178.966 177.300 0.122 0.000 1.146 293 P CA 1.049 64.191 63.100 0.069 0.000 0.808 293 P CB 0.093 31.764 31.700 -0.049 0.000 0.779 294 I N -1.942 118.748 120.570 0.200 0.000 2.530 294 I HA -0.181 3.989 4.170 0.000 0.000 0.257 294 I C 1.064 177.052 176.117 -0.216 0.000 1.179 294 I CA 1.264 62.492 61.300 -0.120 0.000 1.440 294 I CB -0.150 37.611 38.000 -0.398 0.000 1.087 294 I HN 0.003 nan 8.210 nan 0.000 0.440 295 W N -0.129 121.216 121.300 0.076 0.000 3.180 295 W HA 0.029 4.690 4.660 0.000 0.000 0.254 295 W C 2.446 178.976 176.519 0.018 0.000 1.318 295 W CA -0.037 57.326 57.345 0.029 0.000 1.608 295 W CB -0.060 29.423 29.460 0.038 0.000 1.124 295 W HN 0.012 nan 8.180 nan 0.000 0.694 296 S N -0.153 115.660 115.700 0.188 0.000 2.404 296 S HA 0.053 4.523 4.470 0.000 0.000 0.223 296 S C 1.113 175.747 174.600 0.057 0.000 1.040 296 S CA 1.006 59.273 58.200 0.112 0.000 0.957 296 S CB -0.972 62.275 63.200 0.078 0.000 0.826 296 S HN 0.502 nan 8.310 nan 0.000 0.491 297 N N 0.000 118.712 118.700 0.019 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 297 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667