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_G 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 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.451 121.849 120.400 -0.004 0.000 2.234 12 K HA 0.773 5.093 4.320 0.001 0.000 0.282 12 K C -0.308 176.289 176.600 -0.005 0.000 1.039 12 K CA -0.427 55.857 56.287 -0.005 0.000 0.928 12 K CB 1.002 33.499 32.500 -0.005 0.000 1.039 12 K HN 0.897 nan 8.250 nan 0.000 0.470 13 V N 2.095 122.005 119.914 -0.006 0.000 2.581 13 V HA 0.650 4.770 4.120 0.001 0.000 0.303 13 V C -0.491 175.597 176.094 -0.010 0.000 1.041 13 V CA -0.788 61.508 62.300 -0.007 0.000 0.907 13 V CB 1.886 33.705 31.823 -0.006 0.000 0.994 13 V HN 0.653 nan 8.190 nan 0.000 0.442 14 V N 4.639 124.545 119.914 -0.013 0.000 2.789 14 V HA 0.421 4.542 4.120 0.001 0.000 0.311 14 V C -0.334 175.742 176.094 -0.030 0.000 1.073 14 V CA -0.683 61.606 62.300 -0.018 0.000 0.921 14 V CB 2.171 33.985 31.823 -0.016 0.000 1.009 14 V HN 0.719 nan 8.190 nan 0.000 0.426 15 L N 3.772 124.969 121.223 -0.043 0.000 2.361 15 L HA 0.552 4.892 4.340 0.001 0.000 0.278 15 L C 0.918 177.744 176.870 -0.073 0.000 1.113 15 L CA 0.470 55.261 54.840 -0.081 0.000 0.849 15 L CB 0.676 42.659 42.059 -0.127 0.000 1.155 15 L HN 0.893 nan 8.230 nan 0.000 0.452 16 G N 3.990 112.748 108.800 -0.069 0.000 3.022 16 G HA2 0.201 4.162 3.960 0.001 0.000 0.157 16 G HA3 0.201 4.162 3.960 0.001 0.000 0.157 16 G C -0.552 174.317 174.900 -0.051 0.000 1.468 16 G CA -0.485 44.587 45.100 -0.047 0.000 1.058 16 G HN 0.649 nan 8.290 nan 0.000 0.581 17 Q N 0.422 120.204 119.800 -0.029 0.000 2.361 17 Q HA 0.310 4.650 4.340 0.001 0.000 0.276 17 Q C -0.506 175.483 176.000 -0.018 0.000 1.022 17 Q CA 0.612 56.406 55.803 -0.015 0.000 0.898 17 Q CB 0.552 29.286 28.738 -0.007 0.000 1.246 17 Q HN 0.665 nan 8.270 nan 0.000 0.410 18 N N -0.001 118.708 118.700 0.015 0.000 2.859 18 N HA 0.366 5.106 4.740 0.001 0.000 0.250 18 N C -1.921 173.664 175.510 0.125 0.000 1.341 18 N CA -0.904 52.175 53.050 0.048 0.000 0.881 18 N CB 1.432 39.903 38.487 -0.028 0.000 1.516 18 N HN 0.576 nan 8.380 nan 0.000 0.503 19 Q N -0.833 119.041 119.800 0.123 0.000 2.578 19 Q HA 0.542 4.883 4.340 0.001 0.000 0.284 19 Q C -1.897 174.150 176.000 0.079 0.000 0.960 19 Q CA -1.103 54.753 55.803 0.089 0.000 0.809 19 Q CB 1.892 30.604 28.738 -0.044 0.000 1.462 19 Q HN 0.837 nan 8.270 nan 0.000 0.392 20 Y N -1.524 118.642 120.300 -0.223 0.000 2.641 20 Y HA 0.876 5.426 4.550 0.001 0.000 0.333 20 Y C -0.723 175.000 175.900 -0.294 0.000 1.174 20 Y CA -0.002 57.947 58.100 -0.252 0.000 1.057 20 Y CB 1.286 39.563 38.460 -0.304 0.000 1.322 20 Y HN 1.142 nan 8.280 nan 0.000 0.457 21 G N 1.556 110.065 108.800 -0.484 0.000 2.336 21 G HA2 0.391 4.352 3.960 0.001 0.000 0.286 21 G HA3 0.391 4.352 3.960 0.001 0.000 0.286 21 G C -2.209 172.535 174.900 -0.260 0.000 1.269 21 G CA -1.145 43.623 45.100 -0.553 0.000 0.873 21 G HN 0.637 nan 8.290 nan 0.000 0.494 22 K N 0.252 120.509 120.400 -0.238 0.000 2.185 22 K HA 0.794 5.115 4.320 0.001 0.000 0.269 22 K C 0.015 176.541 176.600 -0.124 0.000 0.987 22 K CA 0.217 56.424 56.287 -0.134 0.000 0.865 22 K CB 1.291 33.732 32.500 -0.098 0.000 1.090 22 K HN 1.033 nan 8.250 nan 0.000 0.450 23 A N 3.445 126.214 122.820 -0.085 0.000 2.325 23 A HA 0.444 4.764 4.320 0.001 0.000 0.333 23 A C -0.846 176.718 177.584 -0.033 0.000 1.155 23 A CA -0.433 51.562 52.037 -0.069 0.000 0.814 23 A CB 0.230 19.192 19.000 -0.063 0.000 1.206 23 A HN 0.933 nan 8.150 nan 0.000 0.482 24 E N -0.157 120.030 120.200 -0.022 0.000 2.230 24 E HA -0.131 4.219 4.350 0.001 0.000 0.206 24 E C -0.804 175.811 176.600 0.026 0.000 1.309 24 E CA 0.424 56.831 56.400 0.012 0.000 0.697 24 E CB -1.635 28.080 29.700 0.025 0.000 1.146 24 E HN 0.384 nan 8.360 nan 0.000 0.363 25 V N 2.132 122.047 119.914 0.002 0.000 2.372 25 V HA 0.090 4.211 4.120 0.001 0.000 0.261 25 V C 0.923 177.040 176.094 0.038 0.000 1.055 25 V CA -0.112 62.189 62.300 0.001 0.000 0.930 25 V CB 0.824 32.573 31.823 -0.124 0.000 1.031 25 V HN 0.198 nan 8.190 nan 0.000 0.479 26 R N 5.292 125.869 120.500 0.128 0.000 2.242 26 R HA 0.359 4.699 4.340 0.001 0.000 0.334 26 R C -0.609 175.827 176.300 0.227 0.000 1.071 26 R CA -0.318 55.882 56.100 0.167 0.000 0.922 26 R CB 0.927 31.322 30.300 0.158 0.000 1.023 26 R HN 0.484 nan 8.270 nan 0.000 0.458 27 L N 3.731 125.057 121.223 0.172 0.000 2.346 27 L HA 0.542 4.883 4.340 0.001 0.000 0.274 27 L C -1.133 175.827 176.870 0.151 0.000 1.007 27 L CA -0.742 54.223 54.840 0.210 0.000 0.818 27 L CB 2.261 44.352 42.059 0.054 0.000 1.284 27 L HN 0.196 nan 8.230 nan 0.000 0.424 28 V N 4.754 124.748 119.914 0.134 0.000 2.482 28 V HA 0.383 4.503 4.120 0.001 0.000 0.295 28 V C -0.497 175.605 176.094 0.013 0.000 1.026 28 V CA -0.755 61.574 62.300 0.048 0.000 0.856 28 V CB 1.836 33.658 31.823 -0.001 0.000 1.001 28 V HN 0.767 nan 8.190 nan 0.000 0.424 29 K N 4.558 124.945 120.400 -0.021 0.000 2.265 29 K HA 0.654 4.974 4.320 0.001 0.000 0.267 29 K C -1.159 175.347 176.600 -0.156 0.000 0.994 29 K CA -0.314 55.939 56.287 -0.057 0.000 0.860 29 K CB 1.615 34.090 32.500 -0.040 0.000 1.099 29 K HN 0.395 nan 8.250 nan 0.000 0.448 30 V N 4.278 124.102 119.914 -0.151 0.000 2.394 30 V HA 0.366 4.487 4.120 0.001 0.000 0.282 30 V C -0.332 175.642 176.094 -0.199 0.000 1.031 30 V CA -0.709 61.476 62.300 -0.192 0.000 0.881 30 V CB 1.671 33.389 31.823 -0.176 0.000 0.982 30 V HN 0.850 nan 8.190 nan 0.000 0.451 31 T N 5.950 120.383 114.554 -0.201 0.000 2.753 31 T HA 0.412 4.763 4.350 0.001 0.000 0.297 31 T C 0.399 174.965 174.700 -0.222 0.000 0.981 31 T CA -0.514 61.478 62.100 -0.180 0.000 0.956 31 T CB 0.225 69.006 68.868 -0.144 0.000 0.936 31 T HN 0.818 nan 8.240 nan 0.000 0.463 32 R N 2.198 122.534 120.500 -0.274 0.000 2.772 32 R HA 0.359 4.699 4.340 0.001 0.000 0.358 32 R C 0.299 176.514 176.300 -0.142 0.000 1.143 32 R CA -0.511 55.361 56.100 -0.380 0.000 1.153 32 R CB -0.658 29.170 30.300 -0.787 0.000 1.329 32 R HN 0.388 nan 8.270 nan 0.000 0.615 33 N N 0.585 119.242 118.700 -0.072 0.000 2.188 33 N HA -0.121 4.619 4.740 0.001 0.000 0.184 33 N C 0.541 176.055 175.510 0.006 0.000 1.018 33 N CA 1.623 54.654 53.050 -0.032 0.000 0.858 33 N CB 0.215 38.686 38.487 -0.026 0.000 0.989 33 N HN 0.549 nan 8.380 nan 0.000 0.426 34 T N -3.207 111.371 114.554 0.040 0.000 2.804 34 T HA 0.635 4.985 4.350 0.001 0.000 0.272 34 T C 1.058 175.851 174.700 0.154 0.000 0.986 34 T CA -0.531 61.612 62.100 0.073 0.000 0.999 34 T CB 1.415 70.320 68.868 0.061 0.000 1.307 34 T HN -0.041 nan 8.240 nan 0.000 0.586 35 A N -0.096 122.800 122.820 0.128 0.000 2.066 35 A HA 0.181 4.502 4.320 0.001 0.000 0.218 35 A C 1.647 179.330 177.584 0.165 0.000 1.157 35 A CA 0.646 52.763 52.037 0.134 0.000 0.670 35 A CB -0.641 18.390 19.000 0.051 0.000 0.804 35 A HN 0.630 nan 8.150 nan 0.000 0.453 36 R N 1.680 122.278 120.500 0.163 0.000 2.612 36 R HA 0.161 4.501 4.340 0.001 0.000 0.273 36 R C -0.634 175.842 176.300 0.294 0.000 1.376 36 R CA -0.041 56.156 56.100 0.162 0.000 1.171 36 R CB -1.345 29.015 30.300 0.100 0.000 1.151 36 R HN 0.642 nan 8.270 nan 0.000 0.560 37 H N 1.900 121.079 119.070 0.181 0.000 2.707 37 H HA 0.138 4.694 4.556 0.001 0.000 0.359 37 H C -0.083 175.398 175.328 0.255 0.000 1.113 37 H CA -0.309 55.864 56.048 0.209 0.000 1.422 37 H CB 1.057 30.995 29.762 0.293 0.000 1.443 37 H HN 0.423 nan 8.280 nan 0.000 0.591 38 E N 2.250 122.559 120.200 0.183 0.000 2.256 38 E HA 0.370 4.720 4.350 0.001 0.000 0.267 38 E C -0.495 176.000 176.600 -0.175 0.000 0.892 38 E CA -0.786 55.639 56.400 0.041 0.000 0.775 38 E CB 2.738 32.432 29.700 -0.009 0.000 1.207 38 E HN 0.350 nan 8.360 nan 0.000 0.420 39 I N 1.671 122.047 120.570 -0.324 0.000 2.498 39 I HA 0.282 4.453 4.170 0.001 0.000 0.290 39 I C -0.351 175.612 176.117 -0.257 0.000 1.032 39 I CA -0.556 60.473 61.300 -0.452 0.000 1.073 39 I CB 1.770 39.204 38.000 -0.944 0.000 1.251 39 I HN 0.346 nan 8.210 nan 0.000 0.426 40 Q N 3.711 123.385 119.800 -0.210 0.000 2.310 40 Q HA 0.378 4.718 4.340 0.001 0.000 0.270 40 Q C -1.335 174.659 176.000 -0.011 0.000 1.025 40 Q CA -0.665 55.077 55.803 -0.102 0.000 0.772 40 Q CB 2.822 31.436 28.738 -0.206 0.000 1.253 40 Q HN 0.379 nan 8.270 nan 0.000 0.450 41 D N 3.612 124.063 120.400 0.086 0.000 2.481 41 D HA 0.507 5.147 4.640 0.001 0.000 0.246 41 D C -1.331 175.039 176.300 0.116 0.000 1.109 41 D CA -0.229 53.895 54.000 0.206 0.000 0.845 41 D CB 0.875 41.988 40.800 0.521 0.000 1.160 41 D HN 0.443 nan 8.370 nan 0.000 0.534 42 L N 2.715 123.987 121.223 0.082 0.000 2.327 42 L HA 0.538 4.879 4.340 0.001 0.000 0.258 42 L C 0.036 176.931 176.870 0.041 0.000 1.024 42 L CA -1.002 53.791 54.840 -0.079 0.000 0.825 42 L CB 2.382 44.367 42.059 -0.124 0.000 1.386 42 L HN 0.281 nan 8.230 nan 0.000 0.417 43 N N 0.666 119.329 118.700 -0.062 0.000 2.573 43 N HA 0.459 5.199 4.740 0.001 0.000 0.262 43 N C -1.665 173.825 175.510 -0.033 0.000 1.029 43 N CA -0.313 52.770 53.050 0.055 0.000 0.882 43 N CB 1.599 40.185 38.487 0.164 0.000 1.204 43 N HN 0.249 nan 8.380 nan 0.000 0.519 44 V N 2.226 122.128 119.914 -0.020 0.000 2.472 44 V HA 0.459 4.579 4.120 0.001 0.000 0.290 44 V C 0.268 176.341 176.094 -0.036 0.000 1.037 44 V CA -0.254 62.031 62.300 -0.024 0.000 0.908 44 V CB 1.602 33.428 31.823 0.003 0.000 0.985 44 V HN 0.526 nan 8.190 nan 0.000 0.454 45 T N 3.137 117.665 114.554 -0.043 0.000 2.848 45 T HA 0.471 4.822 4.350 0.001 0.000 0.285 45 T C -0.444 174.188 174.700 -0.113 0.000 0.995 45 T CA -0.382 61.666 62.100 -0.085 0.000 0.970 45 T CB 1.519 70.327 68.868 -0.100 0.000 0.976 45 T HN 0.713 nan 8.240 nan 0.000 0.441 46 S N 3.355 118.945 115.700 -0.184 0.000 2.519 46 S HA 0.593 5.063 4.470 0.001 0.000 0.309 46 S C -1.250 173.018 174.600 -0.555 0.000 1.100 46 S CA -0.595 57.413 58.200 -0.319 0.000 1.059 46 S CB 0.906 64.050 63.200 -0.093 0.000 1.008 46 S HN 0.680 nan 8.310 nan 0.000 0.478 47 Q N 3.492 122.776 119.800 -0.859 0.000 2.289 47 Q HA 0.508 4.849 4.340 0.001 0.000 0.270 47 Q C -1.299 174.190 176.000 -0.853 0.000 1.038 47 Q CA -0.623 54.726 55.803 -0.757 0.000 0.812 47 Q CB 2.122 30.544 28.738 -0.526 0.000 1.300 47 Q HN 0.657 nan 8.270 nan 0.000 0.427 48 L N 1.857 122.661 121.223 -0.698 0.000 2.344 48 L HA 0.672 5.013 4.340 0.001 0.000 0.272 48 L C -0.169 176.727 176.870 0.044 0.000 1.035 48 L CA -0.811 53.829 54.840 -0.334 0.000 0.807 48 L CB 1.274 43.199 42.059 -0.224 0.000 1.237 48 L HN 0.427 nan 8.230 nan 0.000 0.442 49 R N 0.449 121.076 120.500 0.212 0.000 2.686 49 R HA 0.819 5.159 4.340 0.001 0.000 0.283 49 R C -0.337 176.090 176.300 0.211 0.000 0.978 49 R CA -0.531 55.747 56.100 0.297 0.000 0.897 49 R CB 2.318 32.671 30.300 0.089 0.000 1.192 49 R HN 0.885 nan 8.270 nan 0.000 0.457 50 G N 0.862 109.671 108.800 0.015 0.000 2.455 50 G HA2 -0.063 3.897 3.960 0.001 0.000 0.223 50 G HA3 -0.063 3.897 3.960 0.001 0.000 0.223 50 G C -1.763 172.862 174.900 -0.458 0.000 1.226 50 G CA -0.722 44.216 45.100 -0.270 0.000 0.948 50 G HN 0.512 nan 8.290 nan 0.000 0.478 51 D N 0.348 120.459 120.400 -0.481 0.000 2.441 51 D HA 0.563 5.203 4.640 0.001 0.000 0.221 51 D C -0.129 175.978 176.300 -0.322 0.000 1.156 51 D CA -0.380 53.466 54.000 -0.258 0.000 0.896 51 D CB -0.369 40.419 40.800 -0.020 0.000 1.028 51 D HN 0.222 nan 8.370 nan 0.000 0.509 52 F N 1.863 121.922 119.950 0.181 0.000 2.764 52 F HA 0.193 4.720 4.527 0.001 0.000 0.310 52 F C 1.789 177.686 175.800 0.162 0.000 1.124 52 F CA -0.608 57.490 58.000 0.163 0.000 1.252 52 F CB 0.565 39.690 39.000 0.209 0.000 1.010 52 F HN 0.264 nan 8.300 nan 0.000 0.518 53 E N 1.959 122.259 120.200 0.167 0.000 2.049 53 E HA -0.236 4.114 4.350 0.001 0.000 0.198 53 E C 2.296 178.946 176.600 0.084 0.000 1.007 53 E CA 1.965 58.420 56.400 0.091 0.000 0.809 53 E CB -0.094 29.622 29.700 0.026 0.000 0.749 53 E HN 0.326 nan 8.360 nan 0.000 0.450 54 A N 0.613 123.437 122.820 0.006 0.000 1.933 54 A HA -0.015 4.305 4.320 0.001 0.000 0.218 54 A C 2.432 179.985 177.584 -0.052 0.000 1.175 54 A CA 1.965 53.967 52.037 -0.059 0.000 0.628 54 A CB -0.983 17.915 19.000 -0.171 0.000 0.814 54 A HN 0.413 nan 8.150 nan 0.000 0.444 55 A N -0.722 122.079 122.820 -0.031 0.000 1.940 55 A HA -0.164 4.156 4.320 0.001 0.000 0.219 55 A C 1.953 179.437 177.584 -0.167 0.000 1.176 55 A CA 2.028 53.989 52.037 -0.128 0.000 0.631 55 A CB -0.743 18.150 19.000 -0.178 0.000 0.814 55 A HN 0.678 nan 8.150 nan 0.000 0.446 56 H N -0.690 118.342 119.070 -0.063 0.000 2.355 56 H HA -0.014 4.542 4.556 0.001 0.000 0.303 56 H C 2.598 177.896 175.328 -0.050 0.000 1.061 56 H CA 1.991 58.005 56.048 -0.056 0.000 1.368 56 H CB -0.298 29.448 29.762 -0.027 0.000 1.412 56 H HN 0.632 nan 8.280 nan 0.000 0.523 57 T N -2.595 112.011 114.554 0.087 0.000 2.985 57 T HA 0.179 4.530 4.350 0.001 0.000 0.266 57 T C 1.786 176.479 174.700 -0.011 0.000 1.076 57 T CA 0.807 62.924 62.100 0.027 0.000 1.135 57 T CB 0.062 68.939 68.868 0.016 0.000 0.890 57 T HN 0.311 nan 8.240 nan 0.000 0.480 58 A N -0.067 122.733 122.820 -0.032 0.000 2.498 58 A HA 0.701 5.021 4.320 0.001 0.000 0.238 58 A C 1.687 179.229 177.584 -0.071 0.000 1.225 58 A CA 0.419 52.425 52.037 -0.051 0.000 0.978 58 A CB -0.168 18.798 19.000 -0.057 0.000 1.142 58 A HN 1.299 nan 8.150 nan 0.000 0.552 59 G N 0.614 109.359 108.800 -0.091 0.000 2.176 59 G HA2 -0.241 3.719 3.960 0.001 0.000 0.252 59 G HA3 -0.241 3.719 3.960 0.001 0.000 0.252 59 G C -0.227 174.599 174.900 -0.123 0.000 1.024 59 G CA 0.411 45.441 45.100 -0.116 0.000 0.755 59 G HN 0.668 nan 8.290 nan 0.000 0.507 60 D N 0.123 120.444 120.400 -0.132 0.000 2.347 60 D HA 0.310 4.951 4.640 0.001 0.000 0.235 60 D C 1.042 177.230 176.300 -0.186 0.000 1.149 60 D CA -0.751 53.158 54.000 -0.151 0.000 0.850 60 D CB 0.150 40.851 40.800 -0.165 0.000 1.061 60 D HN 0.094 nan 8.370 nan 0.000 0.487 61 N N 3.111 121.710 118.700 -0.167 0.000 2.313 61 N HA 0.064 4.804 4.740 0.001 0.000 0.207 61 N C 1.225 176.636 175.510 -0.164 0.000 1.141 61 N CA 0.036 52.984 53.050 -0.170 0.000 0.830 61 N CB 0.732 39.134 38.487 -0.141 0.000 1.008 61 N HN 0.498 nan 8.380 nan 0.000 0.481 62 A N 0.454 123.141 122.820 -0.221 0.000 1.948 62 A HA -0.193 4.128 4.320 0.001 0.000 0.220 62 A C 1.429 178.840 177.584 -0.289 0.000 1.177 62 A CA 1.423 53.324 52.037 -0.226 0.000 0.636 62 A CB -0.419 18.413 19.000 -0.280 0.000 0.815 62 A HN 0.267 nan 8.150 nan 0.000 0.449 63 H N -1.417 117.325 119.070 -0.546 0.000 2.553 63 H HA 0.230 4.786 4.556 0.001 0.000 0.265 63 H C 0.146 175.424 175.328 -0.083 0.000 0.964 63 H CA -0.150 55.346 56.048 -0.920 0.000 1.156 63 H CB -0.238 28.999 29.762 -0.874 0.000 1.411 63 H HN 0.171 nan 8.280 nan 0.000 0.558 64 V N 2.693 122.624 119.914 0.028 0.000 2.326 64 V HA 0.018 4.138 4.120 0.001 0.000 0.249 64 V C 0.418 176.561 176.094 0.082 0.000 1.114 64 V CA -0.394 61.889 62.300 -0.030 0.000 1.028 64 V CB -0.044 31.611 31.823 -0.279 0.000 1.170 64 V HN -0.037 nan 8.190 nan 0.000 0.494 65 V N 5.167 125.203 119.914 0.203 0.000 2.458 65 V HA 0.189 4.310 4.120 0.001 0.000 0.287 65 V C 1.211 177.373 176.094 0.114 0.000 1.009 65 V CA 0.036 62.373 62.300 0.062 0.000 1.091 65 V CB 0.465 32.183 31.823 -0.176 0.000 0.960 65 V HN 0.933 nan 8.190 nan 0.000 0.476 66 A N 4.597 127.466 122.820 0.082 0.000 2.565 66 A HA 0.189 4.509 4.320 0.001 0.000 0.237 66 A C 1.717 179.329 177.584 0.047 0.000 1.053 66 A CA 0.540 52.618 52.037 0.068 0.000 0.755 66 A CB 0.056 19.086 19.000 0.051 0.000 0.980 66 A HN 1.165 nan 8.150 nan 0.000 0.506 67 T N -0.313 114.268 114.554 0.044 0.000 2.833 67 T HA -0.197 4.154 4.350 0.001 0.000 0.269 67 T C 1.237 175.929 174.700 -0.014 0.000 1.054 67 T CA 1.922 64.003 62.100 -0.031 0.000 1.135 67 T CB -0.406 68.448 68.868 -0.024 0.000 0.869 67 T HN 0.725 nan 8.240 nan 0.000 0.466 68 D N 1.016 121.427 120.400 0.019 0.000 2.144 68 D HA -0.085 4.555 4.640 0.001 0.000 0.199 68 D C 2.151 178.485 176.300 0.058 0.000 0.984 68 D CA 1.454 55.477 54.000 0.038 0.000 0.834 68 D CB -0.411 40.413 40.800 0.041 0.000 0.955 68 D HN 0.396 nan 8.370 nan 0.000 0.465 69 T N -0.326 114.268 114.554 0.067 0.000 2.821 69 T HA -0.118 4.233 4.350 0.001 0.000 0.267 69 T C 1.836 176.612 174.700 0.127 0.000 1.046 69 T CA 0.933 63.099 62.100 0.110 0.000 1.139 69 T CB -0.159 68.796 68.868 0.146 0.000 0.871 69 T HN 0.278 nan 8.240 nan 0.000 0.454 70 Q N 0.613 120.449 119.800 0.061 0.000 2.119 70 Q HA -0.073 4.268 4.340 0.001 0.000 0.201 70 Q C 2.396 178.414 176.000 0.030 0.000 0.972 70 Q CA 1.080 56.907 55.803 0.040 0.000 0.847 70 Q CB -0.126 28.461 28.738 -0.251 0.000 0.903 70 Q HN 0.419 nan 8.270 nan 0.000 0.433 71 K N 0.808 121.210 120.400 0.004 0.000 2.026 71 K HA -0.176 4.145 4.320 0.001 0.000 0.208 71 K C 1.621 178.248 176.600 0.047 0.000 1.048 71 K CA 1.381 57.667 56.287 -0.002 0.000 0.929 71 K CB 0.040 32.577 32.500 0.063 0.000 0.713 71 K HN 0.124 nan 8.250 nan 0.000 0.439 72 N N 0.407 119.173 118.700 0.110 0.000 2.149 72 N HA -0.124 4.617 4.740 0.001 0.000 0.188 72 N C 1.655 177.195 175.510 0.049 0.000 1.019 72 N CA 1.783 54.921 53.050 0.145 0.000 0.857 72 N CB -0.699 37.855 38.487 0.111 0.000 0.997 72 N HN 0.273 nan 8.380 nan 0.000 0.426 73 T N 0.762 115.279 114.554 -0.062 0.000 2.788 73 T HA -0.036 4.315 4.350 0.001 0.000 0.268 73 T C 2.171 176.596 174.700 -0.458 0.000 1.044 73 T CA 0.675 62.555 62.100 -0.366 0.000 1.139 73 T CB -0.286 68.321 68.868 -0.435 0.000 0.867 73 T HN -0.020 nan 8.240 nan 0.000 0.454 74 V N 0.423 120.180 119.914 -0.262 0.000 2.287 74 V HA -0.195 3.925 4.120 0.001 0.000 0.248 74 V C 2.160 178.239 176.094 -0.026 0.000 1.053 74 V CA 1.655 63.834 62.300 -0.201 0.000 1.027 74 V CB -0.742 30.914 31.823 -0.278 0.000 0.646 74 V HN 0.473 nan 8.190 nan 0.000 0.447 75 Y N 0.469 120.821 120.300 0.085 0.000 2.242 75 Y HA -0.049 4.501 4.550 0.001 0.000 0.291 75 Y C 2.499 178.475 175.900 0.127 0.000 1.137 75 Y CA 0.974 59.136 58.100 0.104 0.000 1.181 75 Y CB -1.100 37.396 38.460 0.061 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.313 122.650 122.820 0.239 0.000 1.902 76 A HA -0.165 4.156 4.320 0.001 0.000 0.217 76 A C 2.167 179.969 177.584 0.362 0.000 1.181 76 A CA 1.365 53.540 52.037 0.230 0.000 0.623 76 A CB -1.320 17.776 19.000 0.159 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 F N -0.167 119.819 119.950 0.059 0.000 2.234 77 F HA -0.118 4.409 4.527 0.001 0.000 0.299 77 F C 2.799 178.771 175.800 0.287 0.000 1.087 77 F CA 0.275 58.325 58.000 0.083 0.000 1.340 77 F CB -0.033 38.917 39.000 -0.084 0.000 1.031 77 F HN 0.324 nan 8.300 nan 0.000 0.500 78 A N 0.397 123.535 122.820 0.529 0.000 2.019 78 A HA -0.249 4.072 4.320 0.001 0.000 0.219 78 A C 1.969 179.721 177.584 0.280 0.000 1.164 78 A CA 1.580 53.827 52.037 0.349 0.000 0.644 78 A CB -0.651 18.465 19.000 0.193 0.000 0.805 78 A HN 0.270 nan 8.150 nan 0.000 0.449 79 R N 0.784 121.420 120.500 0.227 0.000 2.127 79 R HA -0.124 4.216 4.340 0.001 0.000 0.238 79 R C 0.856 177.216 176.300 0.100 0.000 1.134 79 R CA 1.957 58.138 56.100 0.136 0.000 0.975 79 R CB -0.531 29.838 30.300 0.115 0.000 0.865 79 R HN 0.486 nan 8.270 nan 0.000 0.447 80 D N -0.257 120.216 120.400 0.122 0.000 2.347 80 D HA 0.120 4.761 4.640 0.001 0.000 0.215 80 D C 0.638 176.986 176.300 0.081 0.000 0.976 80 D CA 1.246 55.286 54.000 0.066 0.000 0.884 80 D CB 0.027 40.836 40.800 0.015 0.000 0.915 80 D HN 0.441 nan 8.370 nan 0.000 0.526 81 G N 1.116 110.008 108.800 0.153 0.000 2.758 81 G HA2 -0.035 3.926 3.960 0.001 0.000 0.686 81 G HA3 -0.035 3.926 3.960 0.001 0.000 0.686 81 G C -0.668 174.375 174.900 0.238 0.000 1.389 81 G CA -0.469 44.671 45.100 0.066 0.000 0.845 81 G HN 0.213 nan 8.290 nan 0.000 0.572 82 F N -2.517 117.413 119.950 -0.034 0.000 2.650 82 F HA 0.825 5.353 4.527 0.001 0.000 0.310 82 F C 0.709 176.503 175.800 -0.009 0.000 1.112 82 F CA -0.484 57.520 58.000 0.007 0.000 0.986 82 F CB 0.824 39.856 39.000 0.053 0.000 1.285 82 F HN 1.218 nan 8.300 nan 0.000 0.440 83 A N 1.089 123.972 122.820 0.106 0.000 1.929 83 A HA 0.329 4.650 4.320 0.001 0.000 0.216 83 A C 0.984 178.623 177.584 0.092 0.000 1.176 83 A CA 1.835 53.898 52.037 0.044 0.000 0.628 83 A CB -0.690 18.356 19.000 0.078 0.000 0.816 83 A HN 1.148 nan 8.150 nan 0.000 0.444 84 T N -6.462 108.221 114.554 0.215 0.000 2.841 84 T HA 0.442 4.792 4.350 0.001 0.000 0.296 84 T C 0.636 175.491 174.700 0.258 0.000 1.166 84 T CA 0.270 62.493 62.100 0.205 0.000 1.007 84 T CB 1.125 70.111 68.868 0.196 0.000 1.253 84 T HN -0.058 nan 8.240 nan 0.000 0.511 85 T N 0.849 115.476 114.554 0.121 0.000 2.746 85 T HA -0.051 4.299 4.350 0.001 0.000 0.267 85 T C 1.630 176.292 174.700 -0.064 0.000 1.039 85 T CA 1.891 64.010 62.100 0.033 0.000 1.142 85 T CB -0.417 68.407 68.868 -0.073 0.000 0.866 85 T HN 0.763 nan 8.240 nan 0.000 0.444 86 E N 1.077 121.130 120.200 -0.245 0.000 2.085 86 E HA -0.146 4.205 4.350 0.001 0.000 0.194 86 E C 2.186 178.607 176.600 -0.298 0.000 0.994 86 E CA 1.131 57.234 56.400 -0.495 0.000 0.801 86 E CB -0.177 28.658 29.700 -1.441 0.000 0.743 86 E HN 0.640 nan 8.360 nan 0.000 0.453 87 E N -0.179 119.950 120.200 -0.120 0.000 2.077 87 E HA -0.231 4.120 4.350 0.001 0.000 0.193 87 E C 1.851 178.468 176.600 0.028 0.000 0.989 87 E CA 0.904 57.319 56.400 0.024 0.000 0.800 87 E CB -0.201 29.586 29.700 0.146 0.000 0.746 87 E HN 0.280 nan 8.360 nan 0.000 0.452 88 F N 1.563 121.432 119.950 -0.135 0.000 2.102 88 F HA -0.141 4.386 4.527 0.001 0.000 0.298 88 F C 1.983 177.643 175.800 -0.234 0.000 1.105 88 F CA 1.389 59.226 58.000 -0.271 0.000 1.239 88 F CB -0.272 38.330 39.000 -0.665 0.000 0.991 88 F HN 0.012 nan 8.300 nan 0.000 0.474 89 L N -0.541 120.554 121.223 -0.213 0.000 2.046 89 L HA -0.240 4.100 4.340 0.001 0.000 0.208 89 L C 2.527 179.191 176.870 -0.343 0.000 1.077 89 L CA 1.111 55.782 54.840 -0.280 0.000 0.747 89 L CB -0.887 41.097 42.059 -0.124 0.000 0.896 89 L HN 0.202 nan 8.230 nan 0.000 0.432 90 L N -0.394 120.684 121.223 -0.243 0.000 2.042 90 L HA -0.250 4.090 4.340 0.001 0.000 0.210 90 L C 2.894 179.601 176.870 -0.273 0.000 1.076 90 L CA 1.364 56.072 54.840 -0.219 0.000 0.749 90 L CB -0.511 41.479 42.059 -0.116 0.000 0.893 90 L HN 0.261 nan 8.230 nan 0.000 0.432 91 R N 0.399 120.744 120.500 -0.258 0.000 2.073 91 R HA -0.174 4.166 4.340 0.001 0.000 0.234 91 R C 2.354 178.507 176.300 -0.246 0.000 1.134 91 R CA 1.421 57.374 56.100 -0.245 0.000 0.952 91 R CB -0.231 29.919 30.300 -0.250 0.000 0.850 91 R HN 0.293 nan 8.270 nan 0.000 0.433 92 L N -0.430 120.549 121.223 -0.407 0.000 2.017 92 L HA -0.112 4.229 4.340 0.001 0.000 0.208 92 L C 2.616 179.052 176.870 -0.724 0.000 1.073 92 L CA 1.553 56.090 54.840 -0.504 0.000 0.745 92 L CB -0.824 40.860 42.059 -0.624 0.000 0.894 92 L HN 0.459 nan 8.230 nan 0.000 0.432 93 G N 0.004 108.108 108.800 -1.159 0.000 2.446 93 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 93 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 93 G C 1.666 176.190 174.900 -0.628 0.000 1.168 93 G CA 0.716 44.873 45.100 -1.572 0.000 0.771 93 G HN 0.315 nan 8.290 nan 0.000 0.551 94 K N -0.487 119.684 120.400 -0.382 0.000 2.097 94 K HA -0.103 4.217 4.320 0.001 0.000 0.206 94 K C 2.209 178.701 176.600 -0.180 0.000 1.049 94 K CA 1.301 57.461 56.287 -0.211 0.000 0.933 94 K CB -0.292 32.108 32.500 -0.166 0.000 0.717 94 K HN 0.513 nan 8.250 nan 0.000 0.442 95 H N 0.234 119.129 119.070 -0.291 0.000 2.290 95 H HA -0.142 4.415 4.556 0.001 0.000 0.298 95 H C 1.646 176.782 175.328 -0.321 0.000 1.087 95 H CA 2.002 57.859 56.048 -0.318 0.000 1.291 95 H CB -0.159 29.388 29.762 -0.358 0.000 1.369 95 H HN 0.082 nan 8.280 nan 0.000 0.492 96 F N 0.365 120.255 119.950 -0.100 0.000 2.163 96 F HA -0.111 4.417 4.527 0.001 0.000 0.297 96 F C 2.937 178.776 175.800 0.064 0.000 1.094 96 F CA 1.603 59.645 58.000 0.071 0.000 1.290 96 F CB -1.046 38.143 39.000 0.315 0.000 1.017 96 F HN 0.397 nan 8.300 nan 0.000 0.483 97 T N -2.181 112.475 114.554 0.169 0.000 2.777 97 T HA -0.155 4.196 4.350 0.001 0.000 0.266 97 T C 1.704 176.371 174.700 -0.055 0.000 1.040 97 T CA 1.519 63.675 62.100 0.093 0.000 1.141 97 T CB -0.501 68.416 68.868 0.082 0.000 0.868 97 T HN 0.327 nan 8.240 nan 0.000 0.444 98 E N 0.911 121.029 120.200 -0.137 0.000 2.230 98 E HA 0.124 4.474 4.350 0.001 0.000 0.192 98 E C 2.413 178.816 176.600 -0.328 0.000 0.987 98 E CA 0.464 56.746 56.400 -0.197 0.000 0.841 98 E CB -0.288 29.306 29.700 -0.178 0.000 0.783 98 E HN 0.685 nan 8.360 nan 0.000 0.481 99 G N 0.323 108.825 108.800 -0.496 0.000 2.572 99 G HA2 -0.062 3.899 3.960 0.001 0.000 0.216 99 G HA3 -0.062 3.899 3.960 0.001 0.000 0.216 99 G C 0.157 174.331 174.900 -1.210 0.000 1.133 99 G CA 0.159 44.734 45.100 -0.875 0.000 0.791 99 G HN 0.005 nan 8.290 nan 0.000 0.538 100 F N 0.284 119.959 119.950 -0.459 0.000 2.562 100 F HA 0.351 4.878 4.527 0.001 0.000 0.319 100 F C 0.283 175.611 175.800 -0.788 0.000 1.154 100 F CA -1.405 56.086 58.000 -0.848 0.000 0.931 100 F CB 1.828 40.171 39.000 -1.095 0.000 1.198 100 F HN -0.140 nan 8.300 nan 0.000 0.444 101 D N 1.860 121.935 120.400 -0.541 0.000 2.149 101 D HA -0.209 4.432 4.640 0.001 0.000 0.198 101 D C 1.823 178.011 176.300 -0.187 0.000 0.990 101 D CA 1.841 55.689 54.000 -0.253 0.000 0.839 101 D CB -0.131 40.623 40.800 -0.077 0.000 0.948 101 D HN 0.783 nan 8.370 nan 0.000 0.460 102 W N 1.019 122.250 121.300 -0.114 0.000 2.937 102 W HA 0.208 4.868 4.660 0.001 0.000 0.245 102 W C 0.208 176.600 176.519 -0.212 0.000 1.306 102 W CA -0.286 56.902 57.345 -0.262 0.000 1.470 102 W CB -0.521 28.555 29.460 -0.640 0.000 1.132 102 W HN -0.348 nan 8.180 nan 0.000 0.675 103 V N 3.378 123.111 119.914 -0.301 0.000 2.334 103 V HA 0.118 4.239 4.120 0.001 0.000 0.267 103 V C 1.265 177.357 176.094 -0.003 0.000 1.040 103 V CA 0.560 62.828 62.300 -0.054 0.000 0.866 103 V CB 0.581 32.441 31.823 0.061 0.000 1.019 103 V HN 0.319 nan 8.190 nan 0.000 0.468 104 T N 0.824 115.389 114.554 0.019 0.000 3.086 104 T HA 0.523 4.874 4.350 0.001 0.000 0.250 104 T C 0.732 175.481 174.700 0.082 0.000 1.074 104 T CA 0.461 62.580 62.100 0.031 0.000 0.988 104 T CB 0.486 69.358 68.868 0.007 0.000 0.988 104 T HN 0.968 nan 8.240 nan 0.000 0.530 105 G N -1.171 107.713 108.800 0.140 0.000 2.335 105 G HA2 0.581 4.542 3.960 0.001 0.000 0.291 105 G HA3 0.581 4.542 3.960 0.001 0.000 0.291 105 G C -0.500 174.501 174.900 0.168 0.000 1.261 105 G CA -0.110 45.107 45.100 0.196 0.000 0.871 105 G HN 1.047 nan 8.290 nan 0.000 0.491 106 G N -1.312 107.485 108.800 -0.004 0.000 2.327 106 G HA2 0.591 4.551 3.960 0.001 0.000 0.291 106 G HA3 0.591 4.551 3.960 0.001 0.000 0.291 106 G C -1.722 172.760 174.900 -0.696 0.000 1.290 106 G CA -0.057 44.725 45.100 -0.531 0.000 0.857 106 G HN 0.852 nan 8.290 nan 0.000 0.520 107 R N -0.245 119.616 120.500 -1.064 0.000 2.514 107 R HA 0.512 4.852 4.340 0.001 0.000 0.296 107 R C -1.605 174.199 176.300 -0.826 0.000 1.012 107 R CA -0.816 54.909 56.100 -0.624 0.000 0.897 107 R CB 1.197 31.283 30.300 -0.357 0.000 1.184 107 R HN 0.538 nan 8.270 nan 0.000 0.440 108 W N 3.588 124.826 121.300 -0.104 0.000 2.538 108 W HA 0.647 5.307 4.660 0.001 0.000 0.322 108 W C -0.658 175.786 176.519 -0.125 0.000 1.028 108 W CA -0.767 56.507 57.345 -0.119 0.000 1.228 108 W CB 2.166 31.560 29.460 -0.109 0.000 1.356 108 W HN 0.619 nan 8.180 nan 0.000 0.452 109 A N 2.141 124.973 122.820 0.019 0.000 2.469 109 A HA 1.023 5.343 4.320 0.001 0.000 0.299 109 A C -1.337 176.219 177.584 -0.047 0.000 1.098 109 A CA -0.623 51.392 52.037 -0.037 0.000 0.737 109 A CB 1.922 20.875 19.000 -0.079 0.000 1.312 109 A HN 0.755 nan 8.150 nan 0.000 0.414 110 A N 0.369 123.135 122.820 -0.090 0.000 2.589 110 A HA 0.691 5.011 4.320 0.001 0.000 0.296 110 A C -1.246 176.214 177.584 -0.207 0.000 1.062 110 A CA -0.451 51.511 52.037 -0.126 0.000 0.686 110 A CB 1.178 20.116 19.000 -0.104 0.000 1.282 110 A HN 0.784 nan 8.150 nan 0.000 0.404 111 Q N 0.693 120.310 119.800 -0.305 0.000 2.312 111 Q HA 0.526 4.866 4.340 0.001 0.000 0.263 111 Q C -0.792 174.728 176.000 -0.800 0.000 0.995 111 Q CA -0.459 55.048 55.803 -0.493 0.000 0.853 111 Q CB 2.395 30.836 28.738 -0.495 0.000 1.300 111 Q HN 0.715 nan 8.270 nan 0.000 0.448 112 Q N 2.736 122.055 119.800 -0.801 0.000 2.316 112 Q HA 0.447 4.787 4.340 0.001 0.000 0.264 112 Q C -1.566 173.812 176.000 -1.037 0.000 0.987 112 Q CA -0.470 54.837 55.803 -0.826 0.000 0.852 112 Q CB 0.962 29.328 28.738 -0.620 0.000 1.287 112 Q HN 0.522 nan 8.270 nan 0.000 0.448 113 F N 3.087 122.795 119.950 -0.404 0.000 2.436 113 F HA 0.458 4.985 4.527 0.001 0.000 0.340 113 F C -0.437 175.117 175.800 -0.409 0.000 1.113 113 F CA -0.885 56.884 58.000 -0.385 0.000 1.022 113 F CB 0.970 39.867 39.000 -0.172 0.000 1.128 113 F HN 0.440 nan 8.300 nan 0.000 0.466 114 F N 1.007 121.014 119.950 0.095 0.000 2.379 114 F HA 0.429 4.956 4.527 0.001 0.000 0.332 114 F C -0.634 175.117 175.800 -0.082 0.000 1.096 114 F CA -0.735 57.309 58.000 0.073 0.000 1.105 114 F CB 0.913 39.954 39.000 0.069 0.000 1.189 114 F HN 0.365 nan 8.300 nan 0.000 0.515 115 W N 1.420 122.883 121.300 0.273 0.000 2.915 115 W HA 0.426 5.087 4.660 0.001 0.000 0.337 115 W C -1.103 175.562 176.519 0.245 0.000 1.102 115 W CA -0.582 56.882 57.345 0.199 0.000 1.224 115 W CB 1.493 30.991 29.460 0.064 0.000 1.416 115 W HN 0.282 nan 8.180 nan 0.000 0.503 116 D N 1.541 122.231 120.400 0.483 0.000 2.342 116 D HA 0.398 5.039 4.640 0.001 0.000 0.243 116 D C -0.128 176.425 176.300 0.422 0.000 1.019 116 D CA -0.879 53.340 54.000 0.365 0.000 0.864 116 D CB 1.686 42.613 40.800 0.211 0.000 1.315 116 D HN 0.139 nan 8.370 nan 0.000 0.468 117 R N 0.648 121.323 120.500 0.292 0.000 2.641 117 R HA 0.385 4.726 4.340 0.001 0.000 0.269 117 R C 0.173 176.493 176.300 0.034 0.000 1.074 117 R CA -0.356 55.785 56.100 0.069 0.000 1.133 117 R CB 0.872 31.156 30.300 -0.026 0.000 1.029 117 R HN 0.332 nan 8.270 nan 0.000 0.488 118 I N 3.302 123.837 120.570 -0.057 0.000 2.308 118 I HA 0.008 4.178 4.170 0.001 0.000 0.293 118 I C -0.140 175.968 176.117 -0.014 0.000 1.078 118 I CA -0.087 61.200 61.300 -0.021 0.000 1.292 118 I CB 0.449 38.412 38.000 -0.062 0.000 1.423 118 I HN 0.703 nan 8.210 nan 0.000 0.493 119 N N 4.303 123.006 118.700 0.004 0.000 2.727 119 N HA -0.256 4.484 4.740 0.001 0.000 0.249 119 N C 0.242 175.745 175.510 -0.011 0.000 1.048 119 N CA 1.192 54.243 53.050 0.001 0.000 0.714 119 N CB -1.091 37.397 38.487 0.002 0.000 0.959 119 N HN 0.818 nan 8.380 nan 0.000 0.544 120 D N -2.145 118.247 120.400 -0.012 0.000 2.911 120 D HA -0.289 4.352 4.640 0.001 0.000 0.227 120 D C -0.161 176.093 176.300 -0.076 0.000 1.164 120 D CA 1.197 55.179 54.000 -0.030 0.000 0.782 120 D CB -0.799 39.987 40.800 -0.023 0.000 1.094 120 D HN 0.669 nan 8.370 nan 0.000 0.425 121 H N 0.247 119.189 119.070 -0.213 0.000 2.871 121 H HA 0.018 4.575 4.556 0.001 0.000 0.355 121 H C 0.983 176.088 175.328 -0.371 0.000 1.092 121 H CA 0.939 56.804 56.048 -0.304 0.000 1.420 121 H CB 0.942 30.480 29.762 -0.374 0.000 1.400 121 H HN 0.095 nan 8.280 nan 0.000 0.604 122 D N 0.949 121.095 120.400 -0.423 0.000 2.144 122 D HA -0.134 4.506 4.640 0.001 0.000 0.200 122 D C 1.022 177.273 176.300 -0.082 0.000 0.978 122 D CA 1.504 55.385 54.000 -0.199 0.000 0.833 122 D CB 0.065 40.752 40.800 -0.188 0.000 0.961 122 D HN 0.728 nan 8.370 nan 0.000 0.470 123 H N -2.394 116.698 119.070 0.038 0.000 2.907 123 H HA 0.690 5.246 4.556 0.001 0.000 0.233 123 H C -0.885 174.256 175.328 -0.311 0.000 1.285 123 H CA -0.512 55.453 56.048 -0.138 0.000 0.981 123 H CB -0.198 29.421 29.762 -0.237 0.000 2.255 123 H HN -0.062 nan 8.280 nan 0.000 0.601 124 A N 1.282 123.587 122.820 -0.858 0.000 2.359 124 A HA 0.642 4.963 4.320 0.001 0.000 0.303 124 A C -1.680 175.457 177.584 -0.744 0.000 1.066 124 A CA -0.499 51.134 52.037 -0.674 0.000 0.730 124 A CB 1.304 19.760 19.000 -0.905 0.000 1.211 124 A HN 0.195 nan 8.150 nan 0.000 0.439 125 F N 0.631 120.593 119.950 0.021 0.000 2.629 125 F HA 0.765 5.293 4.527 0.001 0.000 0.316 125 F C 0.574 176.592 175.800 0.364 0.000 1.081 125 F CA -0.630 57.486 58.000 0.192 0.000 0.954 125 F CB 2.358 41.491 39.000 0.221 0.000 1.337 125 F HN 0.579 nan 8.300 nan 0.000 0.474 126 S N 0.532 116.597 115.700 0.609 0.000 2.526 126 S HA 0.735 5.205 4.470 0.001 0.000 0.293 126 S C -0.948 173.785 174.600 0.223 0.000 1.092 126 S CA -0.941 57.495 58.200 0.392 0.000 0.980 126 S CB 2.054 65.363 63.200 0.183 0.000 1.048 126 S HN 0.690 nan 8.310 nan 0.000 0.483 127 R N 1.926 122.270 120.500 -0.261 0.000 2.442 127 R HA 0.295 4.635 4.340 0.001 0.000 0.291 127 R C -0.446 175.681 176.300 -0.287 0.000 1.069 127 R CA 0.114 55.772 56.100 -0.738 0.000 1.022 127 R CB -0.008 29.709 30.300 -0.971 0.000 0.976 127 R HN 0.754 nan 8.270 nan 0.000 0.443 128 N N 3.306 121.889 118.700 -0.196 0.000 2.527 128 N HA 0.111 4.852 4.740 0.001 0.000 0.236 128 N C -0.764 174.739 175.510 -0.012 0.000 0.999 128 N CA -0.185 52.847 53.050 -0.030 0.000 0.935 128 N CB 0.760 39.291 38.487 0.073 0.000 1.132 128 N HN 0.600 nan 8.380 nan 0.000 0.511 129 K N 1.122 121.497 120.400 -0.043 0.000 2.437 129 K HA 0.151 4.471 4.320 0.001 0.000 0.198 129 K C 0.780 177.399 176.600 0.031 0.000 1.024 129 K CA -0.018 56.256 56.287 -0.021 0.000 1.148 129 K CB 0.389 32.845 32.500 -0.072 0.000 0.860 129 K HN 0.334 nan 8.250 nan 0.000 0.515 130 S N 1.522 117.250 115.700 0.046 0.000 2.555 130 S HA -0.092 4.379 4.470 0.001 0.000 0.230 130 S C 0.283 174.926 174.600 0.072 0.000 0.978 130 S CA 0.667 58.891 58.200 0.039 0.000 0.934 130 S CB -0.266 62.945 63.200 0.018 0.000 0.766 130 S HN 0.530 nan 8.310 nan 0.000 0.533 131 E N -1.283 119.006 120.200 0.149 0.000 2.409 131 E HA 0.536 4.886 4.350 0.001 0.000 0.280 131 E C -1.918 174.867 176.600 0.309 0.000 1.079 131 E CA -0.961 55.560 56.400 0.203 0.000 0.840 131 E CB 1.241 31.070 29.700 0.216 0.000 1.309 131 E HN -0.115 nan 8.360 nan 0.000 0.447 132 V N 0.979 121.053 119.914 0.268 0.000 2.638 132 V HA 0.503 4.623 4.120 0.001 0.000 0.306 132 V C -0.357 175.831 176.094 0.156 0.000 1.052 132 V CA -0.794 61.615 62.300 0.181 0.000 0.885 132 V CB 1.760 33.662 31.823 0.132 0.000 0.999 132 V HN 0.685 nan 8.190 nan 0.000 0.424 133 R N 2.520 123.011 120.500 -0.015 0.000 2.404 133 R HA 0.734 5.075 4.340 0.001 0.000 0.291 133 R C -0.245 175.941 176.300 -0.189 0.000 1.025 133 R CA -0.073 55.995 56.100 -0.055 0.000 0.991 133 R CB 1.507 31.602 30.300 -0.342 0.000 1.053 133 R HN 0.920 nan 8.270 nan 0.000 0.479 134 T N 0.050 114.528 114.554 -0.127 0.000 2.916 134 T HA 0.831 5.182 4.350 0.001 0.000 0.292 134 T C -1.012 173.570 174.700 -0.196 0.000 1.055 134 T CA -0.876 61.120 62.100 -0.174 0.000 1.009 134 T CB 2.009 70.797 68.868 -0.133 0.000 1.118 134 T HN 0.668 nan 8.240 nan 0.000 0.497 135 A N 1.161 123.869 122.820 -0.187 0.000 2.547 135 A HA 0.753 5.074 4.320 0.001 0.000 0.297 135 A C -1.329 176.164 177.584 -0.151 0.000 1.056 135 A CA -0.773 51.153 52.037 -0.184 0.000 0.688 135 A CB 1.802 20.693 19.000 -0.181 0.000 1.282 135 A HN 1.055 nan 8.150 nan 0.000 0.400 136 V N 2.172 121.993 119.914 -0.154 0.000 2.686 136 V HA 0.622 4.742 4.120 0.001 0.000 0.306 136 V C -1.137 174.908 176.094 -0.083 0.000 1.065 136 V CA -0.461 61.770 62.300 -0.115 0.000 0.894 136 V CB 1.645 33.376 31.823 -0.153 0.000 1.004 136 V HN 0.994 nan 8.190 nan 0.000 0.424 137 L N 3.744 124.974 121.223 0.012 0.000 2.356 137 L HA 0.763 5.103 4.340 0.001 0.000 0.277 137 L C -0.518 176.452 176.870 0.167 0.000 0.996 137 L CA 0.092 54.978 54.840 0.077 0.000 0.822 137 L CB 1.724 43.846 42.059 0.106 0.000 1.256 137 L HN 0.832 nan 8.230 nan 0.000 0.413 138 E N 4.820 125.089 120.200 0.114 0.000 2.234 138 E HA 0.586 4.936 4.350 0.001 0.000 0.266 138 E C -1.533 175.171 176.600 0.172 0.000 0.877 138 E CA -0.565 55.909 56.400 0.122 0.000 0.758 138 E CB 1.512 31.223 29.700 0.019 0.000 1.170 138 E HN 0.708 nan 8.360 nan 0.000 0.415 139 I N 2.668 123.388 120.570 0.251 0.000 2.474 139 I HA 0.306 4.477 4.170 0.001 0.000 0.294 139 I C -0.502 175.699 176.117 0.141 0.000 1.005 139 I CA -0.721 60.705 61.300 0.211 0.000 1.113 139 I CB 2.138 40.310 38.000 0.287 0.000 1.289 139 I HN 0.338 nan 8.210 nan 0.000 0.436 140 S N 4.253 120.006 115.700 0.089 0.000 2.652 140 S HA 0.625 5.096 4.470 0.001 0.000 0.252 140 S C 0.278 174.903 174.600 0.043 0.000 1.219 140 S CA 0.268 58.500 58.200 0.053 0.000 1.151 140 S CB 0.513 63.725 63.200 0.021 0.000 1.080 140 S HN 1.133 nan 8.310 nan 0.000 0.481 141 G N 3.981 112.807 108.800 0.043 0.000 2.602 141 G HA2 -0.363 3.597 3.960 0.001 0.000 0.310 141 G HA3 -0.363 3.597 3.960 0.001 0.000 0.310 141 G C 1.258 176.174 174.900 0.026 0.000 1.183 141 G CA 0.870 45.986 45.100 0.027 0.000 0.979 141 G HN 1.415 nan 8.290 nan 0.000 0.545 142 S N 0.793 116.504 115.700 0.019 0.000 2.496 142 S HA 0.167 4.637 4.470 0.001 0.000 0.224 142 S C 0.940 175.557 174.600 0.028 0.000 0.996 142 S CA 1.406 59.616 58.200 0.017 0.000 0.927 142 S CB -0.152 63.055 63.200 0.012 0.000 0.774 142 S HN 0.720 nan 8.310 nan 0.000 0.524 143 E N 0.896 121.118 120.200 0.036 0.000 2.248 143 E HA 0.399 4.750 4.350 0.001 0.000 0.272 143 E C -0.712 175.930 176.600 0.069 0.000 1.008 143 E CA -0.661 55.770 56.400 0.052 0.000 0.856 143 E CB 0.787 30.516 29.700 0.049 0.000 1.120 143 E HN 0.569 nan 8.360 nan 0.000 0.397 144 Q N 1.203 121.054 119.800 0.084 0.000 2.391 144 Q HA 0.706 5.046 4.340 0.001 0.000 0.279 144 Q C -2.099 173.965 176.000 0.106 0.000 1.028 144 Q CA -1.114 54.746 55.803 0.095 0.000 0.836 144 Q CB 1.808 30.588 28.738 0.071 0.000 1.414 144 Q HN 0.473 nan 8.270 nan 0.000 0.397 145 A N 2.705 125.584 122.820 0.099 0.000 2.515 145 A HA 0.767 5.087 4.320 0.001 0.000 0.298 145 A C -1.377 176.212 177.584 0.008 0.000 1.059 145 A CA -0.723 51.345 52.037 0.053 0.000 0.698 145 A CB 1.641 20.656 19.000 0.025 0.000 1.289 145 A HN 0.619 nan 8.150 nan 0.000 0.404 146 I N 1.801 122.389 120.570 0.030 0.000 2.433 146 I HA 0.493 4.663 4.170 0.001 0.000 0.292 146 I C -0.747 175.335 176.117 -0.059 0.000 1.001 146 I CA -0.649 60.672 61.300 0.035 0.000 1.119 146 I CB 1.551 39.668 38.000 0.195 0.000 1.289 146 I HN 0.322 nan 8.210 nan 0.000 0.438 147 V N 5.214 125.000 119.914 -0.214 0.000 2.487 147 V HA 0.723 4.844 4.120 0.001 0.000 0.298 147 V C 0.273 176.112 176.094 -0.425 0.000 1.028 147 V CA -0.524 61.536 62.300 -0.400 0.000 0.860 147 V CB 1.746 33.251 31.823 -0.529 0.000 0.991 147 V HN 0.902 nan 8.190 nan 0.000 0.427 148 A N 3.571 125.947 122.820 -0.740 0.000 2.299 148 A HA 1.054 5.374 4.320 0.001 0.000 0.332 148 A C 0.209 176.986 177.584 -1.347 0.000 1.131 148 A CA 0.029 51.602 52.037 -0.774 0.000 0.844 148 A CB 1.825 20.569 19.000 -0.427 0.000 1.251 148 A HN 1.321 nan 8.150 nan 0.000 0.486 149 G N -1.162 107.101 108.800 -0.895 0.000 2.550 149 G HA2 0.545 4.506 3.960 0.001 0.000 0.293 149 G HA3 0.545 4.506 3.960 0.001 0.000 0.293 149 G C -1.719 173.168 174.900 -0.023 0.000 1.402 149 G CA -0.161 44.505 45.100 -0.723 0.000 0.784 149 G HN 1.203 nan 8.290 nan 0.000 0.482 150 I N -0.184 120.486 120.570 0.166 0.000 2.802 150 I HA 0.738 4.909 4.170 0.001 0.000 0.298 150 I C -1.123 175.092 176.117 0.163 0.000 1.176 150 I CA -0.834 60.647 61.300 0.302 0.000 1.025 150 I CB 2.281 40.506 38.000 0.376 0.000 1.243 150 I HN 0.903 nan 8.210 nan 0.000 0.424 151 E N 4.054 124.339 120.200 0.142 0.000 2.445 151 E HA 0.514 4.864 4.350 0.001 0.000 0.279 151 E C 0.047 176.693 176.600 0.075 0.000 1.018 151 E CA -0.528 55.920 56.400 0.080 0.000 0.816 151 E CB 1.618 31.350 29.700 0.053 0.000 1.356 151 E HN 0.961 nan 8.360 nan 0.000 0.462 152 G N 0.282 109.101 108.800 0.032 0.000 2.155 152 G HA2 -0.275 3.685 3.960 0.001 0.000 0.257 152 G HA3 -0.275 3.685 3.960 0.001 0.000 0.257 152 G C -0.230 174.674 174.900 0.007 0.000 0.983 152 G CA 0.530 45.641 45.100 0.019 0.000 0.676 152 G HN 0.441 nan 8.290 nan 0.000 0.528 153 L N 2.627 123.847 121.223 -0.004 0.000 2.282 153 L HA 0.647 4.988 4.340 0.001 0.000 0.287 153 L C 0.457 177.267 176.870 -0.101 0.000 1.075 153 L CA -0.303 54.517 54.840 -0.034 0.000 0.839 153 L CB 0.589 42.634 42.059 -0.024 0.000 1.219 153 L HN 0.075 nan 8.230 nan 0.000 0.434 154 T N 5.180 119.674 114.554 -0.100 0.000 2.780 154 T HA 0.566 4.916 4.350 0.001 0.000 0.294 154 T C -0.111 174.481 174.700 -0.179 0.000 0.949 154 T CA -0.215 61.802 62.100 -0.138 0.000 1.074 154 T CB 0.935 69.746 68.868 -0.095 0.000 0.910 154 T HN 0.525 nan 8.240 nan 0.000 0.501 155 V N 2.261 122.001 119.914 -0.291 0.000 3.001 155 V HA 0.920 5.040 4.120 0.001 0.000 0.314 155 V C -0.901 175.052 176.094 -0.236 0.000 1.099 155 V CA -1.194 60.895 62.300 -0.352 0.000 0.989 155 V CB 2.033 33.375 31.823 -0.801 0.000 1.040 155 V HN 0.842 nan 8.190 nan 0.000 0.434 156 L N 1.277 122.499 121.223 -0.002 0.000 2.549 156 L HA 0.642 4.983 4.340 0.001 0.000 0.259 156 L C -1.185 175.773 176.870 0.146 0.000 0.934 156 L CA -0.516 54.361 54.840 0.063 0.000 0.865 156 L CB 2.198 44.177 42.059 -0.132 0.000 1.352 156 L HN 0.810 nan 8.230 nan 0.000 0.410 157 K N 2.264 122.702 120.400 0.064 0.000 2.358 157 K HA 0.313 4.633 4.320 0.001 0.000 0.260 157 K C 0.518 177.039 176.600 -0.132 0.000 0.956 157 K CA -0.184 56.064 56.287 -0.066 0.000 0.834 157 K CB 2.004 34.374 32.500 -0.216 0.000 1.102 157 K HN 0.754 nan 8.250 nan 0.000 0.431 158 S N 0.465 116.096 115.700 -0.115 0.000 2.522 158 S HA -0.027 4.444 4.470 0.001 0.000 0.227 158 S C 0.927 175.479 174.600 -0.080 0.000 0.986 158 S CA 0.394 58.510 58.200 -0.139 0.000 0.929 158 S CB 0.152 63.303 63.200 -0.081 0.000 0.769 158 S HN 0.642 nan 8.310 nan 0.000 0.529 159 T N -1.273 113.245 114.554 -0.060 0.000 2.661 159 T HA 0.512 4.862 4.350 0.001 0.000 0.305 159 T C 0.070 174.748 174.700 -0.038 0.000 1.441 159 T CA 0.296 62.386 62.100 -0.017 0.000 0.999 159 T CB 0.837 69.723 68.868 0.030 0.000 1.650 159 T HN 1.046 nan 8.240 nan 0.000 0.489 160 G N 0.953 109.759 108.800 0.010 0.000 2.149 160 G HA2 -0.058 3.903 3.960 0.001 0.000 0.235 160 G HA3 -0.058 3.903 3.960 0.001 0.000 0.235 160 G C 0.014 174.763 174.900 -0.251 0.000 1.018 160 G CA 0.792 45.894 45.100 0.004 0.000 0.728 160 G HN 1.211 nan 8.290 nan 0.000 0.508 161 S N -0.249 115.336 115.700 -0.191 0.000 2.571 161 S HA 0.726 5.196 4.470 0.001 0.000 0.284 161 S C -0.443 174.105 174.600 -0.087 0.000 1.128 161 S CA 0.278 58.351 58.200 -0.212 0.000 0.970 161 S CB 1.407 64.514 63.200 -0.154 0.000 1.039 161 S HN 0.714 nan 8.310 nan 0.000 0.485 162 E N 2.500 122.658 120.200 -0.070 0.000 2.446 162 E HA 0.676 5.027 4.350 0.001 0.000 0.276 162 E C -1.780 174.901 176.600 0.136 0.000 0.969 162 E CA -0.992 55.459 56.400 0.086 0.000 0.800 162 E CB 1.615 31.424 29.700 0.180 0.000 1.341 162 E HN 0.373 nan 8.360 nan 0.000 0.460 163 F N 1.689 121.631 119.950 -0.014 0.000 2.991 163 F HA 0.343 4.870 4.527 0.001 0.000 0.355 163 F C -1.797 174.125 175.800 0.203 0.000 1.262 163 F CA -0.135 57.851 58.000 -0.023 0.000 1.127 163 F CB 0.978 39.989 39.000 0.018 0.000 1.447 163 F HN 0.743 nan 8.300 nan 0.000 0.584 164 H N 1.619 120.617 119.070 -0.120 0.000 2.960 164 H HA 0.707 5.264 4.556 0.001 0.000 0.323 164 H C 0.477 175.629 175.328 -0.294 0.000 1.326 164 H CA -1.349 54.589 56.048 -0.184 0.000 1.124 164 H CB 1.357 31.061 29.762 -0.096 0.000 1.853 164 H HN 0.796 nan 8.280 nan 0.000 0.536 165 G N -0.578 108.073 108.800 -0.248 0.000 2.143 165 G HA2 -0.259 3.702 3.960 0.001 0.000 0.249 165 G HA3 -0.259 3.702 3.960 0.001 0.000 0.249 165 G C -0.070 174.685 174.900 -0.242 0.000 0.981 165 G CA 0.307 45.289 45.100 -0.197 0.000 0.665 165 G HN 0.825 nan 8.290 nan 0.000 0.528 166 F N 0.118 119.917 119.950 -0.251 0.000 2.371 166 F HA 0.755 5.283 4.527 0.001 0.000 0.329 166 F C -1.417 174.333 175.800 -0.083 0.000 1.107 166 F CA -3.342 54.544 58.000 -0.191 0.000 1.137 166 F CB -0.513 38.317 39.000 -0.284 0.000 1.214 166 F HN -0.039 nan 8.300 nan 0.000 0.536 167 P HA 0.237 nan 4.420 nan 0.000 0.269 167 P C -1.118 176.264 177.300 0.137 0.000 1.209 167 P CA -0.417 62.729 63.100 0.077 0.000 0.776 167 P CB 0.506 32.262 31.700 0.094 0.000 0.876 168 R N 2.106 122.636 120.500 0.050 0.000 2.335 168 R HA 0.220 4.561 4.340 0.001 0.000 0.302 168 R C 0.054 176.385 176.300 0.052 0.000 1.147 168 R CA -0.637 55.509 56.100 0.076 0.000 1.111 168 R CB 0.608 30.911 30.300 0.005 0.000 1.122 168 R HN 0.564 nan 8.270 nan 0.000 0.557 169 D N 1.720 122.165 120.400 0.076 0.000 2.478 169 D HA -0.006 4.634 4.640 0.001 0.000 0.269 169 D C 0.827 177.112 176.300 -0.026 0.000 1.232 169 D CA -0.694 53.322 54.000 0.028 0.000 1.059 169 D CB 0.807 41.644 40.800 0.062 0.000 1.104 169 D HN 0.308 nan 8.370 nan 0.000 0.566 170 K N -1.059 119.253 120.400 -0.146 0.000 2.442 170 K HA -0.177 4.143 4.320 0.001 0.000 0.199 170 K C 0.489 176.869 176.600 -0.367 0.000 1.044 170 K CA 1.147 57.252 56.287 -0.303 0.000 0.941 170 K CB -0.448 31.765 32.500 -0.478 0.000 0.759 170 K HN 0.347 nan 8.250 nan 0.000 0.472 171 Y N 1.362 121.686 120.300 0.039 0.000 2.531 171 Y HA 0.225 4.776 4.550 0.001 0.000 0.249 171 Y C 0.047 175.980 175.900 0.054 0.000 1.168 171 Y CA -0.507 57.616 58.100 0.039 0.000 1.226 171 Y CB 0.696 39.176 38.460 0.033 0.000 1.177 171 Y HN -0.114 nan 8.280 nan 0.000 0.527 172 T N 0.415 115.071 114.554 0.170 0.000 2.817 172 T HA 0.280 4.631 4.350 0.001 0.000 0.293 172 T C 1.141 175.930 174.700 0.149 0.000 0.964 172 T CA 0.303 62.507 62.100 0.173 0.000 1.085 172 T CB 1.173 70.162 68.868 0.202 0.000 0.921 172 T HN 0.411 nan 8.240 nan 0.000 0.502 173 T N 0.252 114.898 114.554 0.152 0.000 3.009 173 T HA 0.214 4.565 4.350 0.001 0.000 0.267 173 T C 0.452 175.246 174.700 0.157 0.000 0.942 173 T CA -0.479 61.699 62.100 0.129 0.000 0.883 173 T CB -0.118 68.809 68.868 0.098 0.000 1.192 173 T HN 0.313 nan 8.240 nan 0.000 0.524 174 L N 3.454 124.791 121.223 0.191 0.000 2.499 174 L HA 0.333 4.674 4.340 0.001 0.000 0.273 174 L C -0.153 176.929 176.870 0.353 0.000 1.195 174 L CA 0.378 55.348 54.840 0.217 0.000 0.882 174 L CB 0.336 42.455 42.059 0.099 0.000 1.133 174 L HN 0.172 nan 8.230 nan 0.000 0.483 175 Q N 3.991 123.965 119.800 0.290 0.000 2.230 175 Q HA 0.294 4.634 4.340 0.001 0.000 0.248 175 Q C -0.482 175.730 176.000 0.354 0.000 0.915 175 Q CA -0.399 55.562 55.803 0.265 0.000 0.900 175 Q CB 1.180 30.017 28.738 0.165 0.000 1.229 175 Q HN 0.636 nan 8.270 nan 0.000 0.439 176 E N 0.628 120.974 120.200 0.244 0.000 2.398 176 E HA 0.203 4.554 4.350 0.001 0.000 0.263 176 E C -0.331 176.406 176.600 0.227 0.000 1.046 176 E CA 0.290 56.832 56.400 0.237 0.000 0.908 176 E CB 0.783 30.496 29.700 0.022 0.000 0.963 176 E HN 0.353 nan 8.360 nan 0.000 0.431 177 T N -0.227 114.497 114.554 0.284 0.000 2.923 177 T HA 0.232 4.582 4.350 0.001 0.000 0.311 177 T C 0.127 174.993 174.700 0.278 0.000 1.183 177 T CA -0.559 61.681 62.100 0.235 0.000 1.020 177 T CB 1.369 70.373 68.868 0.227 0.000 1.165 177 T HN 0.523 nan 8.240 nan 0.000 0.482 178 T N -0.161 114.516 114.554 0.204 0.000 3.085 178 T HA 0.365 4.716 4.350 0.001 0.000 0.264 178 T C -0.160 174.642 174.700 0.171 0.000 1.019 178 T CA -0.220 62.010 62.100 0.217 0.000 0.910 178 T CB 0.049 69.001 68.868 0.141 0.000 1.059 178 T HN 0.483 nan 8.240 nan 0.000 0.542 179 D N 1.327 121.818 120.400 0.152 0.000 2.452 179 D HA 0.321 4.962 4.640 0.001 0.000 0.226 179 D C -0.635 175.747 176.300 0.136 0.000 1.366 179 D CA -0.510 53.566 54.000 0.127 0.000 0.986 179 D CB 1.445 42.319 40.800 0.123 0.000 1.420 179 D HN 0.619 nan 8.370 nan 0.000 0.583 180 R N 2.264 122.822 120.500 0.097 0.000 2.781 180 R HA 0.651 4.991 4.340 0.001 0.000 0.269 180 R C -0.747 175.545 176.300 -0.014 0.000 1.025 180 R CA -0.963 55.194 56.100 0.096 0.000 0.914 180 R CB 0.964 31.321 30.300 0.095 0.000 1.236 180 R HN 0.165 nan 8.270 nan 0.000 0.465 181 I N 1.604 122.115 120.570 -0.098 0.000 2.519 181 I HA 0.178 4.349 4.170 0.001 0.000 0.287 181 I C -0.647 175.358 176.117 -0.186 0.000 1.047 181 I CA -0.890 60.253 61.300 -0.262 0.000 1.381 181 I CB 1.476 39.133 38.000 -0.571 0.000 1.417 181 I HN 0.425 nan 8.210 nan 0.000 0.540 182 L N 7.492 128.617 121.223 -0.164 0.000 2.345 182 L HA 0.692 5.032 4.340 0.001 0.000 0.274 182 L C -0.564 176.305 176.870 -0.001 0.000 0.999 182 L CA -0.081 54.711 54.840 -0.080 0.000 0.849 182 L CB 1.039 43.050 42.059 -0.080 0.000 1.220 182 L HN 0.616 nan 8.230 nan 0.000 0.422 183 A N 3.167 125.946 122.820 -0.069 0.000 2.371 183 A HA 0.871 5.192 4.320 0.001 0.000 0.311 183 A C -0.496 177.032 177.584 -0.093 0.000 1.068 183 A CA -0.263 51.720 52.037 -0.091 0.000 0.744 183 A CB 1.766 20.625 19.000 -0.236 0.000 1.239 183 A HN 0.643 nan 8.150 nan 0.000 0.435 184 T N 0.050 114.510 114.554 -0.158 0.000 2.754 184 T HA 0.547 4.898 4.350 0.001 0.000 0.296 184 T C -2.030 172.541 174.700 -0.214 0.000 1.205 184 T CA -0.520 61.475 62.100 -0.176 0.000 1.009 184 T CB 1.554 70.334 68.868 -0.147 0.000 1.368 184 T HN 0.520 nan 8.240 nan 0.000 0.509 185 D N 1.893 122.187 120.400 -0.177 0.000 2.440 185 D HA 0.404 5.045 4.640 0.001 0.000 0.239 185 D C -0.352 175.869 176.300 -0.132 0.000 1.084 185 D CA -0.141 53.767 54.000 -0.153 0.000 0.843 185 D CB 1.776 42.497 40.800 -0.132 0.000 1.097 185 D HN 0.323 nan 8.370 nan 0.000 0.531 186 V N 2.396 122.225 119.914 -0.142 0.000 2.421 186 V HA 0.107 4.228 4.120 0.001 0.000 0.271 186 V C 0.498 176.577 176.094 -0.024 0.000 1.031 186 V CA 0.368 62.609 62.300 -0.098 0.000 1.032 186 V CB 0.413 32.166 31.823 -0.118 0.000 1.009 186 V HN 0.413 nan 8.190 nan 0.000 0.477 187 S N 4.295 119.994 115.700 -0.003 0.000 2.640 187 S HA 0.801 5.271 4.470 0.001 0.000 0.320 187 S C -0.086 174.552 174.600 0.063 0.000 1.097 187 S CA -0.371 57.848 58.200 0.032 0.000 1.092 187 S CB 1.487 64.696 63.200 0.014 0.000 0.988 187 S HN 1.002 nan 8.310 nan 0.000 0.470 188 A N 3.913 126.808 122.820 0.125 0.000 2.449 188 A HA 0.865 5.186 4.320 0.001 0.000 0.302 188 A C -0.701 177.015 177.584 0.219 0.000 1.048 188 A CA -0.873 51.285 52.037 0.202 0.000 0.708 188 A CB 1.359 20.526 19.000 0.278 0.000 1.274 188 A HN 0.716 nan 8.150 nan 0.000 0.410 189 R N 0.784 121.413 120.500 0.214 0.000 2.538 189 R HA 0.540 4.881 4.340 0.001 0.000 0.292 189 R C -1.747 174.734 176.300 0.301 0.000 1.008 189 R CA -0.298 55.849 56.100 0.078 0.000 0.896 189 R CB 1.787 32.200 30.300 0.188 0.000 1.187 189 R HN 0.830 nan 8.270 nan 0.000 0.440 190 W N 1.549 122.894 121.300 0.075 0.000 2.736 190 W HA 0.596 5.257 4.660 0.001 0.000 0.335 190 W C -0.732 175.690 176.519 -0.162 0.000 1.059 190 W CA -1.314 56.028 57.345 -0.005 0.000 1.226 190 W CB 0.854 30.230 29.460 -0.139 0.000 1.416 190 W HN 0.263 nan 8.180 nan 0.000 0.505 191 R N 2.786 123.348 120.500 0.104 0.000 2.294 191 R HA 0.359 4.699 4.340 0.001 0.000 0.319 191 R C -1.180 175.095 176.300 -0.041 0.000 0.984 191 R CA -0.671 55.372 56.100 -0.096 0.000 0.861 191 R CB 0.596 30.866 30.300 -0.050 0.000 1.104 191 R HN 0.651 nan 8.270 nan 0.000 0.451 192 Y N 2.410 122.777 120.300 0.111 0.000 2.309 192 Y HA 0.067 4.618 4.550 0.001 0.000 0.327 192 Y C 1.331 177.272 175.900 0.069 0.000 1.172 192 Y CA -0.371 57.813 58.100 0.141 0.000 1.280 192 Y CB 1.132 39.705 38.460 0.188 0.000 1.234 192 Y HN 0.655 nan 8.280 nan 0.000 0.512 193 N N -0.459 118.394 118.700 0.255 0.000 2.270 193 N HA 0.036 4.777 4.740 0.001 0.000 0.198 193 N C -0.168 175.419 175.510 0.129 0.000 1.117 193 N CA 0.117 53.258 53.050 0.151 0.000 0.845 193 N CB 0.655 39.218 38.487 0.127 0.000 0.980 193 N HN 0.503 nan 8.380 nan 0.000 0.486 194 T N -0.896 113.745 114.554 0.145 0.000 3.012 194 T HA 0.181 4.531 4.350 0.001 0.000 0.330 194 T C 0.321 175.063 174.700 0.071 0.000 1.321 194 T CA -0.596 61.553 62.100 0.081 0.000 1.067 194 T CB 1.862 70.750 68.868 0.033 0.000 1.235 194 T HN -0.164 nan 8.240 nan 0.000 0.479 195 V N 2.859 122.815 119.914 0.071 0.000 3.306 195 V HA 0.116 4.236 4.120 0.001 0.000 0.264 195 V C 1.154 177.263 176.094 0.025 0.000 1.149 195 V CA 1.221 63.593 62.300 0.120 0.000 1.143 195 V CB -0.680 31.214 31.823 0.119 0.000 0.767 195 V HN 0.839 nan 8.190 nan 0.000 0.476 196 E N 0.743 120.899 120.200 -0.074 0.000 1.936 196 E HA 0.497 4.848 4.350 0.001 0.000 0.267 196 E C -1.014 175.395 176.600 -0.317 0.000 1.076 196 E CA -0.106 56.202 56.400 -0.154 0.000 0.870 196 E CB 0.996 30.647 29.700 -0.082 0.000 1.093 196 E HN 0.166 nan 8.360 nan 0.000 0.411 197 V N 2.072 121.589 119.914 -0.662 0.000 3.049 197 V HA 0.132 4.252 4.120 0.001 0.000 0.309 197 V C -0.555 174.997 176.094 -0.902 0.000 1.148 197 V CA -1.062 60.742 62.300 -0.827 0.000 0.990 197 V CB 2.197 33.293 31.823 -1.212 0.000 1.039 197 V HN 0.667 nan 8.190 nan 0.000 0.430 198 D N 2.100 122.214 120.400 -0.477 0.000 2.558 198 D HA 0.183 4.823 4.640 0.001 0.000 0.221 198 D C 0.932 177.132 176.300 -0.166 0.000 1.143 198 D CA -0.116 53.736 54.000 -0.246 0.000 1.010 198 D CB 0.086 40.834 40.800 -0.087 0.000 1.068 198 D HN 0.346 nan 8.370 nan 0.000 0.511 199 F N 1.097 121.050 119.950 0.005 0.000 2.063 199 F HA -0.262 4.265 4.527 0.001 0.000 0.298 199 F C 2.111 178.025 175.800 0.191 0.000 1.105 199 F CA 1.261 59.310 58.000 0.080 0.000 1.215 199 F CB -0.429 38.610 39.000 0.065 0.000 0.972 199 F HN 0.275 nan 8.300 nan 0.000 0.483 200 D N -0.177 120.420 120.400 0.328 0.000 2.117 200 D HA -0.116 4.524 4.640 0.001 0.000 0.197 200 D C 2.352 178.817 176.300 0.276 0.000 0.987 200 D CA 1.481 55.655 54.000 0.289 0.000 0.829 200 D CB -0.699 40.225 40.800 0.207 0.000 0.961 200 D HN 0.257 nan 8.370 nan 0.000 0.460 201 A N 0.511 123.444 122.820 0.188 0.000 1.898 201 A HA -0.119 4.201 4.320 0.001 0.000 0.216 201 A C 2.519 180.203 177.584 0.166 0.000 1.181 201 A CA 1.155 53.281 52.037 0.149 0.000 0.620 201 A CB -0.706 18.349 19.000 0.092 0.000 0.819 201 A HN 0.143 nan 8.150 nan 0.000 0.442 202 V N -1.357 118.663 119.914 0.176 0.000 2.358 202 V HA -0.270 3.851 4.120 0.001 0.000 0.246 202 V C 2.352 178.520 176.094 0.123 0.000 1.047 202 V CA 2.034 64.405 62.300 0.117 0.000 1.035 202 V CB -1.029 30.891 31.823 0.162 0.000 0.658 202 V HN 0.729 nan 8.190 nan 0.000 0.452 203 Y N 1.526 121.975 120.300 0.248 0.000 2.165 203 Y HA -0.246 4.304 4.550 0.001 0.000 0.286 203 Y C 2.372 178.358 175.900 0.143 0.000 1.155 203 Y CA 1.749 60.041 58.100 0.320 0.000 1.164 203 Y CB -0.469 38.236 38.460 0.408 0.000 0.978 203 Y HN 0.151 nan 8.280 nan 0.000 0.513 204 A N -0.917 122.019 122.820 0.194 0.000 1.902 204 A HA -0.199 4.121 4.320 0.001 0.000 0.217 204 A C 2.483 180.031 177.584 -0.060 0.000 1.181 204 A CA 1.924 53.992 52.037 0.052 0.000 0.623 204 A CB -1.374 17.703 19.000 0.129 0.000 0.818 204 A HN 0.532 nan 8.150 nan 0.000 0.443 205 S N -0.633 115.056 115.700 -0.018 0.000 2.355 205 S HA -0.116 4.354 4.470 0.001 0.000 0.222 205 S C 1.921 176.452 174.600 -0.115 0.000 1.031 205 S CA 1.592 59.793 58.200 0.001 0.000 0.993 205 S CB -0.516 62.798 63.200 0.189 0.000 0.859 205 S HN 0.291 nan 8.310 nan 0.000 0.453 206 V N 2.631 122.349 119.914 -0.327 0.000 2.343 206 V HA -0.149 3.972 4.120 0.001 0.000 0.247 206 V C 2.713 178.560 176.094 -0.411 0.000 1.051 206 V CA 2.244 64.223 62.300 -0.534 0.000 1.036 206 V CB -0.878 30.263 31.823 -1.137 0.000 0.654 206 V HN 0.518 nan 8.190 nan 0.000 0.451 207 R N 0.442 120.693 120.500 -0.415 0.000 2.083 207 R HA -0.154 4.187 4.340 0.001 0.000 0.237 207 R C 2.335 178.526 176.300 -0.182 0.000 1.137 207 R CA 1.970 57.880 56.100 -0.317 0.000 0.951 207 R CB -0.780 29.279 30.300 -0.401 0.000 0.851 207 R HN 0.522 nan 8.270 nan 0.000 0.434 208 G N 0.889 109.601 108.800 -0.146 0.000 2.408 208 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 208 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 208 G C 1.486 176.346 174.900 -0.065 0.000 1.150 208 G CA 0.599 45.650 45.100 -0.081 0.000 0.776 208 G HN 0.246 nan 8.290 nan 0.000 0.542 209 L N -0.148 121.025 121.223 -0.083 0.000 2.056 209 L HA 0.032 4.372 4.340 0.001 0.000 0.207 209 L C 2.885 179.720 176.870 -0.059 0.000 1.078 209 L CA 0.470 55.271 54.840 -0.065 0.000 0.749 209 L CB -0.373 41.644 42.059 -0.070 0.000 0.901 209 L HN 0.179 nan 8.230 nan 0.000 0.433 210 L N -1.024 120.146 121.223 -0.088 0.000 2.017 210 L HA -0.236 4.104 4.340 0.001 0.000 0.208 210 L C 2.523 179.401 176.870 0.014 0.000 1.073 210 L CA 0.766 55.576 54.840 -0.050 0.000 0.745 210 L CB -0.481 41.530 42.059 -0.081 0.000 0.894 210 L HN 0.217 nan 8.230 nan 0.000 0.432 211 L N 0.193 121.411 121.223 -0.008 0.000 2.083 211 L HA -0.216 4.125 4.340 0.001 0.000 0.209 211 L C 2.548 179.471 176.870 0.088 0.000 1.083 211 L CA 1.704 56.567 54.840 0.039 0.000 0.752 211 L CB -0.900 41.155 42.059 -0.007 0.000 0.899 211 L HN 0.237 nan 8.230 nan 0.000 0.433 212 K N -0.854 119.568 120.400 0.036 0.000 2.062 212 K HA -0.111 4.210 4.320 0.001 0.000 0.205 212 K C 2.032 178.652 176.600 0.032 0.000 1.051 212 K CA 1.170 57.474 56.287 0.027 0.000 0.941 212 K CB 0.000 32.501 32.500 0.001 0.000 0.719 212 K HN 0.248 nan 8.250 nan 0.000 0.440 213 A N 0.753 123.594 122.820 0.035 0.000 1.902 213 A HA -0.154 4.167 4.320 0.001 0.000 0.217 213 A C 1.974 179.586 177.584 0.046 0.000 1.181 213 A CA 1.254 53.309 52.037 0.029 0.000 0.623 213 A CB -0.771 18.241 19.000 0.019 0.000 0.818 213 A HN 0.527 nan 8.150 nan 0.000 0.443 214 F N 0.967 120.895 119.950 -0.036 0.000 2.102 214 F HA -0.031 4.496 4.527 0.001 0.000 0.298 214 F C 2.436 178.214 175.800 -0.035 0.000 1.105 214 F CA 1.346 59.322 58.000 -0.039 0.000 1.239 214 F CB -0.371 38.600 39.000 -0.047 0.000 0.991 214 F HN 0.228 nan 8.300 nan 0.000 0.474 215 A N -0.100 122.702 122.820 -0.030 0.000 1.929 215 A HA -0.097 4.224 4.320 0.001 0.000 0.216 215 A C 1.996 179.503 177.584 -0.128 0.000 1.176 215 A CA 1.575 53.547 52.037 -0.108 0.000 0.628 215 A CB -0.641 18.388 19.000 0.048 0.000 0.816 215 A HN 0.575 nan 8.150 nan 0.000 0.444 216 E N -0.476 119.679 120.200 -0.074 0.000 2.447 216 E HA 0.040 4.390 4.350 0.001 0.000 0.195 216 E C -0.294 176.281 176.600 -0.042 0.000 1.028 216 E CA 0.058 56.431 56.400 -0.046 0.000 0.876 216 E CB 0.122 29.811 29.700 -0.018 0.000 0.885 216 E HN 0.339 nan 8.360 nan 0.000 0.500 217 T N 1.244 115.752 114.554 -0.077 0.000 2.761 217 T HA 0.042 4.392 4.350 0.001 0.000 0.296 217 T C -0.420 174.247 174.700 -0.056 0.000 0.934 217 T CA -0.191 61.881 62.100 -0.046 0.000 1.091 217 T CB 0.329 69.163 68.868 -0.055 0.000 0.896 217 T HN 0.112 nan 8.240 nan 0.000 0.515 218 H N 2.855 121.886 119.070 -0.064 0.000 3.089 218 H HA 0.309 4.866 4.556 0.001 0.000 0.262 218 H C 0.445 175.746 175.328 -0.044 0.000 1.160 218 H CA 0.008 56.023 56.048 -0.054 0.000 1.482 218 H CB 0.013 29.763 29.762 -0.021 0.000 1.511 218 H HN 0.480 nan 8.280 nan 0.000 0.483 219 S N 4.722 120.210 115.700 -0.354 0.000 2.505 219 S HA 0.115 4.585 4.470 0.001 0.000 0.276 219 S C 1.078 175.537 174.600 -0.235 0.000 1.274 219 S CA -0.604 57.450 58.200 -0.243 0.000 1.053 219 S CB 0.147 63.213 63.200 -0.224 0.000 0.919 219 S HN 0.803 nan 8.310 nan 0.000 0.490 220 L N 3.713 124.878 121.223 -0.097 0.000 2.664 220 L HA 0.496 4.836 4.340 0.001 0.000 0.233 220 L C 0.557 177.456 176.870 0.048 0.000 1.113 220 L CA -0.050 54.755 54.840 -0.057 0.000 0.896 220 L CB 0.130 42.174 42.059 -0.025 0.000 1.163 220 L HN 0.738 nan 8.230 nan 0.000 0.497 221 A N -0.623 122.217 122.820 0.033 0.000 2.590 221 A HA 0.272 4.593 4.320 0.001 0.000 0.296 221 A C -0.003 177.561 177.584 -0.033 0.000 1.050 221 A CA -0.589 51.477 52.037 0.049 0.000 0.697 221 A CB 0.649 19.729 19.000 0.134 0.000 1.277 221 A HN -0.030 nan 8.150 nan 0.000 0.411 222 L N 0.376 121.541 121.223 -0.096 0.000 2.131 222 L HA -0.216 4.124 4.340 0.001 0.000 0.210 222 L C 2.397 179.265 176.870 -0.004 0.000 1.092 222 L CA 2.012 56.819 54.840 -0.054 0.000 0.759 222 L CB -0.125 41.882 42.059 -0.087 0.000 0.903 222 L HN 1.038 nan 8.230 nan 0.000 0.435 223 Q N -0.651 119.148 119.800 -0.002 0.000 2.096 223 Q HA -0.294 4.047 4.340 0.001 0.000 0.204 223 Q C 2.070 178.112 176.000 0.070 0.000 0.982 223 Q CA 1.890 57.713 55.803 0.034 0.000 0.850 223 Q CB -0.238 28.517 28.738 0.030 0.000 0.901 223 Q HN 0.508 nan 8.270 nan 0.000 0.422 224 Q N -0.428 119.404 119.800 0.053 0.000 2.079 224 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 224 Q C 1.651 177.713 176.000 0.103 0.000 0.974 224 Q CA 1.656 57.503 55.803 0.074 0.000 0.840 224 Q CB 0.040 28.801 28.738 0.038 0.000 0.898 224 Q HN 0.377 nan 8.270 nan 0.000 0.430 225 T N 1.339 115.926 114.554 0.054 0.000 2.746 225 T HA -0.193 4.157 4.350 0.001 0.000 0.267 225 T C 1.698 176.454 174.700 0.092 0.000 1.039 225 T CA 1.607 63.736 62.100 0.049 0.000 1.142 225 T CB -0.211 68.670 68.868 0.021 0.000 0.866 225 T HN 0.374 nan 8.240 nan 0.000 0.444 226 M N -0.202 119.456 119.600 0.097 0.000 2.117 226 M HA -0.126 4.354 4.480 0.001 0.000 0.262 226 M C 2.126 178.479 176.300 0.089 0.000 1.065 226 M CA 1.616 56.968 55.300 0.086 0.000 1.114 226 M CB -0.269 32.374 32.600 0.070 0.000 1.361 226 M HN 0.306 nan 8.290 nan 0.000 0.408 227 Y N 1.404 121.710 120.300 0.011 0.000 2.128 227 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 227 Y C 2.191 178.096 175.900 0.009 0.000 1.154 227 Y CA 2.087 60.191 58.100 0.008 0.000 1.149 227 Y CB -0.204 38.261 38.460 0.008 0.000 0.976 227 Y HN 0.295 nan 8.280 nan 0.000 0.505 228 E N -0.089 120.160 120.200 0.082 0.000 2.110 228 E HA -0.218 4.132 4.350 0.001 0.000 0.193 228 E C 2.226 178.790 176.600 -0.059 0.000 0.988 228 E CA 1.589 57.990 56.400 0.001 0.000 0.804 228 E CB -0.420 29.317 29.700 0.062 0.000 0.745 228 E HN 0.622 nan 8.360 nan 0.000 0.458 229 M N -0.171 119.413 119.600 -0.026 0.000 2.086 229 M HA -0.080 4.401 4.480 0.001 0.000 0.261 229 M C 2.365 178.613 176.300 -0.087 0.000 1.067 229 M CA 1.815 57.098 55.300 -0.030 0.000 1.116 229 M CB -0.493 32.117 32.600 0.016 0.000 1.348 229 M HN 0.130 nan 8.290 nan 0.000 0.407 230 G N -0.285 108.442 108.800 -0.122 0.000 2.402 230 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 230 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 230 G C 1.581 176.358 174.900 -0.205 0.000 1.162 230 G CA 0.637 45.645 45.100 -0.153 0.000 0.777 230 G HN 0.367 nan 8.290 nan 0.000 0.539 231 R N 0.537 120.845 120.500 -0.320 0.000 2.091 231 R HA -0.033 4.307 4.340 0.001 0.000 0.238 231 R C 2.832 179.043 176.300 -0.148 0.000 1.136 231 R CA 1.505 57.429 56.100 -0.293 0.000 0.959 231 R CB -0.370 29.710 30.300 -0.366 0.000 0.856 231 R HN 0.289 nan 8.270 nan 0.000 0.437 232 A N 0.140 122.889 122.820 -0.118 0.000 1.902 232 A HA -0.113 4.208 4.320 0.001 0.000 0.217 232 A C 2.245 179.792 177.584 -0.062 0.000 1.181 232 A CA 1.642 53.634 52.037 -0.076 0.000 0.623 232 A CB -0.484 18.479 19.000 -0.061 0.000 0.818 232 A HN 0.233 nan 8.150 nan 0.000 0.443 233 V N 0.229 120.096 119.914 -0.079 0.000 2.270 233 V HA -0.245 3.875 4.120 0.001 0.000 0.245 233 V C 2.422 178.522 176.094 0.009 0.000 1.043 233 V CA 1.990 64.257 62.300 -0.055 0.000 1.014 233 V CB -0.668 31.044 31.823 -0.184 0.000 0.645 233 V HN 0.572 nan 8.190 nan 0.000 0.447 234 I N -0.124 120.425 120.570 -0.035 0.000 2.286 234 I HA -0.232 3.938 4.170 0.001 0.000 0.248 234 I C 2.479 178.593 176.117 -0.005 0.000 1.115 234 I CA 1.576 62.872 61.300 -0.006 0.000 1.392 234 I CB -0.426 37.559 38.000 -0.026 0.000 1.065 234 I HN 0.409 nan 8.210 nan 0.000 0.418 235 E N 0.084 120.264 120.200 -0.034 0.000 2.274 235 E HA -0.128 4.223 4.350 0.001 0.000 0.194 235 E C 1.912 178.473 176.600 -0.065 0.000 0.996 235 E CA 1.336 57.712 56.400 -0.040 0.000 0.840 235 E CB 0.058 29.731 29.700 -0.046 0.000 0.772 235 E HN 0.460 nan 8.360 nan 0.000 0.491 236 T N -0.790 113.711 114.554 -0.089 0.000 3.044 236 T HA 0.016 4.366 4.350 0.001 0.000 0.255 236 T C -0.069 174.377 174.700 -0.424 0.000 1.073 236 T CA 0.522 62.476 62.100 -0.242 0.000 1.125 236 T CB 0.070 68.768 68.868 -0.284 0.000 0.908 236 T HN 0.110 nan 8.240 nan 0.000 0.480 237 H N 0.547 119.592 119.070 -0.042 0.000 2.685 237 H HA 0.315 4.871 4.556 0.001 0.000 0.307 237 H C -2.069 173.271 175.328 0.019 0.000 1.017 237 H CA -2.015 54.026 56.048 -0.011 0.000 1.237 237 H CB 1.627 31.382 29.762 -0.012 0.000 1.409 237 H HN -0.060 nan 8.280 nan 0.000 0.488 238 P HA -0.176 nan 4.420 nan 0.000 0.220 238 P C 1.333 178.706 177.300 0.122 0.000 1.148 238 P CA 0.922 64.069 63.100 0.079 0.000 0.803 238 P CB 0.476 32.201 31.700 0.042 0.000 0.782 239 E N -0.505 119.796 120.200 0.169 0.000 2.418 239 E HA -0.074 4.276 4.350 0.001 0.000 0.197 239 E C 0.255 177.049 176.600 0.322 0.000 1.026 239 E CA 0.647 57.175 56.400 0.213 0.000 0.862 239 E CB -0.507 29.303 29.700 0.183 0.000 0.799 239 E HN 0.237 nan 8.360 nan 0.000 0.518 240 I N 2.407 123.135 120.570 0.264 0.000 2.336 240 I HA 0.084 4.254 4.170 0.001 0.000 0.292 240 I C 0.677 176.882 176.117 0.147 0.000 0.991 240 I CA -0.378 61.048 61.300 0.210 0.000 1.227 240 I CB 1.771 39.844 38.000 0.121 0.000 1.366 240 I HN -0.277 nan 8.210 nan 0.000 0.466 241 D N 3.841 124.326 120.400 0.142 0.000 2.216 241 D HA 0.038 4.678 4.640 0.001 0.000 0.208 241 D C 0.151 176.521 176.300 0.117 0.000 0.960 241 D CA 0.902 54.974 54.000 0.120 0.000 0.861 241 D CB 0.494 41.366 40.800 0.120 0.000 0.985 241 D HN 0.734 nan 8.370 nan 0.000 0.493 242 E N -0.728 119.560 120.200 0.147 0.000 2.407 242 E HA 0.464 4.815 4.350 0.001 0.000 0.279 242 E C -1.268 175.441 176.600 0.182 0.000 1.012 242 E CA -0.830 55.651 56.400 0.135 0.000 0.800 242 E CB 1.890 31.677 29.700 0.144 0.000 1.276 242 E HN -0.056 nan 8.360 nan 0.000 0.452 243 I N 0.804 121.440 120.570 0.109 0.000 2.533 243 I HA 0.436 4.607 4.170 0.001 0.000 0.290 243 I C -1.584 174.546 176.117 0.022 0.000 1.056 243 I CA -0.767 60.624 61.300 0.151 0.000 1.057 243 I CB 1.525 39.600 38.000 0.126 0.000 1.240 243 I HN 0.500 nan 8.210 nan 0.000 0.423 244 K N 8.163 128.555 120.400 -0.014 0.000 2.182 244 K HA 0.668 4.988 4.320 0.001 0.000 0.262 244 K C -1.212 175.370 176.600 -0.030 0.000 0.957 244 K CA -0.695 55.501 56.287 -0.151 0.000 0.842 244 K CB 2.308 34.528 32.500 -0.466 0.000 1.099 244 K HN 0.573 nan 8.250 nan 0.000 0.438 245 M N 0.914 120.493 119.600 -0.035 0.000 2.518 245 M HA 0.246 4.726 4.480 0.001 0.000 0.300 245 M C -0.798 175.495 176.300 -0.012 0.000 1.175 245 M CA -0.705 54.596 55.300 0.001 0.000 0.890 245 M CB 2.518 35.127 32.600 0.015 0.000 1.710 245 M HN 0.443 nan 8.290 nan 0.000 0.453 246 S N 3.631 119.330 115.700 -0.001 0.000 2.774 246 S HA 0.674 5.145 4.470 0.001 0.000 0.297 246 S C -1.497 173.101 174.600 -0.004 0.000 1.143 246 S CA -0.659 57.540 58.200 -0.001 0.000 1.090 246 S CB 0.399 63.602 63.200 0.005 0.000 1.019 246 S HN 0.662 nan 8.310 nan 0.000 0.482 247 L N 7.013 128.232 121.223 -0.007 0.000 2.319 247 L HA 0.570 4.910 4.340 0.001 0.000 0.281 247 L C -2.258 174.601 176.870 -0.019 0.000 1.005 247 L CA -2.100 52.726 54.840 -0.024 0.000 0.828 247 L CB 2.150 44.197 42.059 -0.021 0.000 1.227 247 L HN 0.449 nan 8.230 nan 0.000 0.415 248 P HA 0.088 nan 4.420 nan 0.000 0.282 248 P C -1.043 176.207 177.300 -0.083 0.000 1.249 248 P CA -0.543 62.555 63.100 -0.003 0.000 0.806 248 P CB 1.329 32.957 31.700 -0.120 0.000 0.984 249 N N 2.693 121.324 118.700 -0.116 0.000 2.558 249 N HA 0.072 4.813 4.740 0.001 0.000 0.233 249 N C -0.415 174.831 175.510 -0.440 0.000 1.038 249 N CA -0.164 52.741 53.050 -0.242 0.000 0.934 249 N CB 0.016 38.352 38.487 -0.252 0.000 1.175 249 N HN 0.181 nan 8.380 nan 0.000 0.512 250 K N 3.300 123.535 120.400 -0.276 0.000 2.228 250 K HA 0.069 4.390 4.320 0.001 0.000 0.284 250 K C -0.371 176.135 176.600 -0.157 0.000 1.088 250 K CA -0.337 55.810 56.287 -0.234 0.000 0.941 250 K CB -0.042 32.390 32.500 -0.113 0.000 1.158 250 K HN 0.541 nan 8.250 nan 0.000 0.438 251 H N 1.729 120.722 119.070 -0.129 0.000 3.070 251 H HA -0.024 4.532 4.556 0.001 0.000 0.313 251 H C -0.406 174.674 175.328 -0.413 0.000 0.997 251 H CA 0.243 56.072 56.048 -0.364 0.000 1.438 251 H CB 0.183 29.546 29.762 -0.665 0.000 1.455 251 H HN 0.382 nan 8.280 nan 0.000 0.575 252 H N 3.326 122.214 119.070 -0.304 0.000 2.725 252 H HA 0.176 4.732 4.556 0.001 0.000 0.283 252 H C -0.831 174.517 175.328 0.033 0.000 1.110 252 H CA -0.622 55.355 56.048 -0.118 0.000 1.289 252 H CB -0.092 29.552 29.762 -0.197 0.000 1.400 252 H HN 0.469 nan 8.280 nan 0.000 0.493 253 F N 2.595 122.715 119.950 0.283 0.000 2.438 253 F HA 0.079 4.606 4.527 0.001 0.000 0.356 253 F C 0.493 176.493 175.800 0.334 0.000 1.099 253 F CA -0.770 57.409 58.000 0.298 0.000 1.185 253 F CB 0.488 39.627 39.000 0.232 0.000 1.115 253 F HN 0.351 nan 8.300 nan 0.000 0.526 254 L N 5.572 127.024 121.223 0.381 0.000 2.500 254 L HA 0.203 4.544 4.340 0.001 0.000 0.272 254 L C -0.313 176.584 176.870 0.045 0.000 1.149 254 L CA 0.143 54.957 54.840 -0.044 0.000 0.897 254 L CB -0.018 42.022 42.059 -0.033 0.000 1.178 254 L HN 0.342 nan 8.230 nan 0.000 0.473 255 V N 4.416 124.323 119.914 -0.011 0.000 2.637 255 V HA 0.044 4.164 4.120 0.001 0.000 0.296 255 V C 0.250 176.349 176.094 0.008 0.000 1.046 255 V CA -0.425 61.909 62.300 0.057 0.000 1.066 255 V CB 1.017 32.890 31.823 0.084 0.000 0.968 255 V HN 0.764 nan 8.190 nan 0.000 0.483 256 D N 4.092 124.493 120.400 0.002 0.000 2.365 256 D HA 0.237 4.877 4.640 0.001 0.000 0.237 256 D C 0.502 176.726 176.300 -0.127 0.000 1.190 256 D CA 0.046 54.010 54.000 -0.059 0.000 0.867 256 D CB 0.694 41.447 40.800 -0.078 0.000 1.050 256 D HN 0.456 nan 8.370 nan 0.000 0.491 257 L N 3.052 124.219 121.223 -0.093 0.000 2.640 257 L HA 0.134 4.474 4.340 0.001 0.000 0.230 257 L C 2.002 178.750 176.870 -0.203 0.000 1.123 257 L CA -0.165 54.627 54.840 -0.079 0.000 0.900 257 L CB 0.014 42.150 42.059 0.128 0.000 1.146 257 L HN 0.400 nan 8.230 nan 0.000 0.484 258 Q N 0.848 120.524 119.800 -0.207 0.000 2.135 258 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 258 Q C -0.513 175.347 176.000 -0.234 0.000 0.981 258 Q CA 1.452 57.159 55.803 -0.160 0.000 0.856 258 Q CB -0.903 27.767 28.738 -0.115 0.000 0.902 258 Q HN 0.432 nan 8.270 nan 0.000 0.425 259 P HA -0.142 nan 4.420 nan 0.000 0.225 259 P C 0.049 177.174 177.300 -0.291 0.000 1.148 259 P CA 1.164 64.004 63.100 -0.433 0.000 0.779 259 P CB -0.059 31.268 31.700 -0.621 0.000 0.780 260 F N -2.455 117.491 119.950 -0.007 0.000 2.641 260 F HA 0.403 4.931 4.527 0.001 0.000 0.302 260 F C 1.518 177.316 175.800 -0.004 0.000 1.098 260 F CA -0.202 57.794 58.000 -0.006 0.000 1.318 260 F CB -0.163 38.832 39.000 -0.008 0.000 1.035 260 F HN -0.099 nan 8.300 nan 0.000 0.551 261 G N 1.261 110.111 108.800 0.084 0.000 2.160 261 G HA2 -0.252 3.709 3.960 0.001 0.000 0.251 261 G HA3 -0.252 3.709 3.960 0.001 0.000 0.251 261 G C -0.251 174.682 174.900 0.055 0.000 1.008 261 G CA -0.148 44.985 45.100 0.055 0.000 0.724 261 G HN 0.454 nan 8.290 nan 0.000 0.514 262 Q N -0.052 119.783 119.800 0.059 0.000 2.433 262 Q HA 0.580 4.921 4.340 0.001 0.000 0.279 262 Q C -0.663 175.351 176.000 0.023 0.000 1.105 262 Q CA -0.857 54.978 55.803 0.053 0.000 0.815 262 Q CB 1.884 30.676 28.738 0.091 0.000 1.403 262 Q HN 0.389 nan 8.270 nan 0.000 0.435 263 D N 0.034 120.445 120.400 0.020 0.000 2.440 263 D HA 0.259 4.900 4.640 0.001 0.000 0.258 263 D C -0.629 175.674 176.300 0.005 0.000 1.092 263 D CA -0.626 53.378 54.000 0.007 0.000 1.016 263 D CB 0.879 41.684 40.800 0.009 0.000 1.141 263 D HN 0.400 nan 8.370 nan 0.000 0.552 264 N N 0.068 118.762 118.700 -0.010 0.000 2.710 264 N HA 0.215 4.955 4.740 0.001 0.000 0.244 264 N C -2.699 172.790 175.510 -0.035 0.000 1.321 264 N CA -1.444 51.585 53.050 -0.034 0.000 0.758 264 N CB 1.269 39.715 38.487 -0.070 0.000 1.284 264 N HN 0.150 nan 8.380 nan 0.000 0.530 265 P HA 0.179 nan 4.420 nan 0.000 0.231 265 P C -0.816 176.510 177.300 0.043 0.000 1.756 265 P CA 0.024 63.137 63.100 0.022 0.000 0.990 265 P CB -0.554 31.165 31.700 0.032 0.000 1.973 266 N N 0.915 119.626 118.700 0.018 0.000 2.740 266 N HA -0.157 4.584 4.740 0.001 0.000 0.248 266 N C 0.466 176.092 175.510 0.194 0.000 1.062 266 N CA 0.907 54.029 53.050 0.121 0.000 0.704 266 N CB -1.394 37.233 38.487 0.234 0.000 0.968 266 N HN 0.540 nan 8.380 nan 0.000 0.547 267 E N -0.862 119.316 120.200 -0.037 0.000 2.354 267 E HA 0.141 4.491 4.350 0.001 0.000 0.203 267 E C 0.018 176.644 176.600 0.043 0.000 0.841 267 E CA 0.274 56.737 56.400 0.106 0.000 1.046 267 E CB 0.775 30.514 29.700 0.066 0.000 1.040 267 E HN 0.066 nan 8.360 nan 0.000 0.504 268 V N 2.573 122.333 119.914 -0.256 0.000 2.347 268 V HA 0.334 4.454 4.120 0.001 0.000 0.280 268 V C -0.887 174.989 176.094 -0.363 0.000 1.021 268 V CA -0.307 61.913 62.300 -0.134 0.000 0.847 268 V CB 0.335 32.136 31.823 -0.038 0.000 0.990 268 V HN 0.046 nan 8.190 nan 0.000 0.444 269 F N 3.381 123.438 119.950 0.177 0.000 2.577 269 F HA 0.524 5.052 4.527 0.001 0.000 0.318 269 F C -0.416 175.540 175.800 0.260 0.000 1.065 269 F CA -1.084 57.052 58.000 0.226 0.000 0.929 269 F CB 1.753 40.896 39.000 0.240 0.000 1.237 269 F HN 0.501 nan 8.300 nan 0.000 0.468 270 Y N 1.538 122.043 120.300 0.341 0.000 2.342 270 Y HA 0.729 5.279 4.550 0.001 0.000 0.338 270 Y C -0.735 175.267 175.900 0.169 0.000 0.965 270 Y CA -1.148 57.088 58.100 0.225 0.000 1.159 270 Y CB 1.050 39.639 38.460 0.215 0.000 1.157 270 Y HN 0.733 nan 8.280 nan 0.000 0.486 271 A N 6.005 128.700 122.820 -0.208 0.000 2.506 271 A HA 0.660 4.981 4.320 0.001 0.000 0.320 271 A C 0.073 177.298 177.584 -0.598 0.000 1.424 271 A CA -0.155 51.522 52.037 -0.599 0.000 1.044 271 A CB -0.769 17.921 19.000 -0.518 0.000 1.140 271 A HN 0.978 nan 8.150 nan 0.000 0.538 272 A N 2.350 124.744 122.820 -0.709 0.000 2.407 272 A HA 0.424 4.745 4.320 0.001 0.000 0.248 272 A C 0.585 178.097 177.584 -0.120 0.000 1.082 272 A CA -0.235 51.539 52.037 -0.439 0.000 0.785 272 A CB 0.207 19.166 19.000 -0.068 0.000 1.020 272 A HN 0.747 nan 8.150 nan 0.000 0.489 273 D N 0.609 121.014 120.400 0.007 0.000 2.146 273 D HA 0.079 4.720 4.640 0.001 0.000 0.209 273 D C 0.543 176.918 176.300 0.124 0.000 0.973 273 D CA 1.291 55.312 54.000 0.034 0.000 0.860 273 D CB 0.109 40.946 40.800 0.061 0.000 1.015 273 D HN 0.623 nan 8.370 nan 0.000 0.465 274 R N 0.195 120.804 120.500 0.181 0.000 2.740 274 R HA 0.455 4.795 4.340 0.001 0.000 0.273 274 R C -2.231 174.187 176.300 0.196 0.000 0.998 274 R CA -1.276 54.975 56.100 0.252 0.000 0.900 274 R CB 2.067 32.493 30.300 0.210 0.000 1.223 274 R HN 0.046 nan 8.270 nan 0.000 0.466 275 P HA 0.258 nan 4.420 nan 0.000 0.279 275 P C -1.476 175.970 177.300 0.244 0.000 1.282 275 P CA -0.257 62.910 63.100 0.111 0.000 0.788 275 P CB 0.507 32.219 31.700 0.020 0.000 1.139 276 Y N -3.927 116.414 120.300 0.068 0.000 2.544 276 Y HA 0.635 5.186 4.550 0.001 0.000 0.342 276 Y C 0.038 175.908 175.900 -0.051 0.000 1.062 276 Y CA -1.522 56.541 58.100 -0.063 0.000 1.023 276 Y CB 0.463 38.825 38.460 -0.163 0.000 1.308 276 Y HN 0.542 nan 8.280 nan 0.000 0.457 277 G N 1.621 110.405 108.800 -0.027 0.000 2.491 277 G HA2 0.412 4.373 3.960 0.001 0.000 0.242 277 G HA3 0.412 4.373 3.960 0.001 0.000 0.242 277 G C -1.633 173.282 174.900 0.024 0.000 1.266 277 G CA -0.408 44.681 45.100 -0.019 0.000 0.844 277 G HN 0.756 nan 8.290 nan 0.000 0.571 278 L N 2.433 123.650 121.223 -0.009 0.000 2.415 278 L HA 0.567 4.908 4.340 0.001 0.000 0.268 278 L C -1.167 175.702 176.870 -0.002 0.000 0.984 278 L CA -0.761 54.101 54.840 0.036 0.000 0.853 278 L CB 1.479 43.555 42.059 0.030 0.000 1.215 278 L HN 0.315 nan 8.230 nan 0.000 0.419 279 I N 4.264 124.831 120.570 -0.005 0.000 2.354 279 I HA 0.480 4.650 4.170 0.001 0.000 0.292 279 I C -0.242 175.873 176.117 -0.004 0.000 0.989 279 I CA -0.050 61.243 61.300 -0.013 0.000 1.188 279 I CB 1.611 39.596 38.000 -0.024 0.000 1.342 279 I HN 0.561 nan 8.210 nan 0.000 0.457 280 E N 5.210 125.406 120.200 -0.007 0.000 2.293 280 E HA 0.905 5.255 4.350 0.001 0.000 0.270 280 E C -1.231 175.359 176.600 -0.017 0.000 0.879 280 E CA -1.159 55.232 56.400 -0.014 0.000 0.756 280 E CB 2.657 32.344 29.700 -0.021 0.000 1.208 280 E HN 0.603 nan 8.360 nan 0.000 0.428 281 A N 1.386 124.190 122.820 -0.026 0.000 2.601 281 A HA 0.679 4.999 4.320 0.001 0.000 0.291 281 A C -1.167 176.383 177.584 -0.057 0.000 1.075 281 A CA -0.736 51.288 52.037 -0.023 0.000 0.671 281 A CB 2.048 21.065 19.000 0.028 0.000 1.277 281 A HN 0.396 nan 8.150 nan 0.000 0.417 282 T N 1.300 115.817 114.554 -0.061 0.000 2.786 282 T HA 0.586 4.936 4.350 0.001 0.000 0.283 282 T C -0.792 173.891 174.700 -0.027 0.000 0.992 282 T CA 0.007 62.050 62.100 -0.096 0.000 0.954 282 T CB 0.456 69.230 68.868 -0.155 0.000 0.934 282 T HN 0.395 nan 8.240 nan 0.000 0.440 283 I N 4.285 124.837 120.570 -0.030 0.000 2.354 283 I HA 0.409 4.579 4.170 0.001 0.000 0.292 283 I C 0.237 176.345 176.117 -0.014 0.000 0.989 283 I CA -0.355 60.927 61.300 -0.031 0.000 1.188 283 I CB 1.520 39.446 38.000 -0.122 0.000 1.342 283 I HN 0.626 nan 8.210 nan 0.000 0.457 284 Q N 4.981 124.787 119.800 0.010 0.000 2.605 284 Q HA 0.626 4.966 4.340 0.001 0.000 0.296 284 Q C -0.724 175.297 176.000 0.035 0.000 1.056 284 Q CA -1.248 54.574 55.803 0.032 0.000 0.778 284 Q CB 1.865 30.633 28.738 0.049 0.000 1.497 284 Q HN 0.489 nan 8.270 nan 0.000 0.443 285 R N 1.047 121.576 120.500 0.049 0.000 2.389 285 R HA 0.070 4.411 4.340 0.001 0.000 0.295 285 R C -0.359 175.972 176.300 0.052 0.000 1.075 285 R CA -0.089 56.040 56.100 0.047 0.000 1.005 285 R CB 0.793 31.128 30.300 0.057 0.000 0.987 285 R HN 0.758 nan 8.270 nan 0.000 0.452 286 E N 2.826 123.055 120.200 0.048 0.000 2.558 286 E HA -0.067 4.284 4.350 0.001 0.000 0.255 286 E C 0.395 177.025 176.600 0.049 0.000 0.968 286 E CA 1.304 57.733 56.400 0.049 0.000 0.939 286 E CB 0.167 29.894 29.700 0.044 0.000 0.921 286 E HN 0.898 nan 8.360 nan 0.000 0.477 287 G N 3.208 112.039 108.800 0.051 0.000 2.141 287 G HA2 -0.295 3.665 3.960 0.001 0.000 0.242 287 G HA3 -0.295 3.665 3.960 0.001 0.000 0.242 287 G C 0.099 175.037 174.900 0.063 0.000 0.982 287 G CA 0.323 45.455 45.100 0.052 0.000 0.662 287 G HN 0.815 nan 8.290 nan 0.000 0.527 288 S N -0.667 115.076 115.700 0.071 0.000 2.632 288 S HA 0.702 5.173 4.470 0.001 0.000 0.271 288 S C 0.535 175.196 174.600 0.102 0.000 1.260 288 S CA -0.214 58.040 58.200 0.089 0.000 1.010 288 S CB 1.940 65.197 63.200 0.095 0.000 0.965 288 S HN 0.705 nan 8.310 nan 0.000 0.534 289 R N 0.011 120.589 120.500 0.130 0.000 2.758 289 R HA 0.230 4.571 4.340 0.001 0.000 0.263 289 R C 1.004 177.395 176.300 0.150 0.000 1.010 289 R CA 0.735 56.924 56.100 0.149 0.000 1.114 289 R CB 0.016 30.445 30.300 0.214 0.000 0.985 289 R HN 0.890 nan 8.270 nan 0.000 0.439 290 A N 2.350 125.247 122.820 0.128 0.000 2.108 290 A HA 0.144 4.464 4.320 0.001 0.000 0.206 290 A C 0.737 178.396 177.584 0.126 0.000 1.212 290 A CA 1.067 53.166 52.037 0.104 0.000 0.843 290 A CB 0.148 19.189 19.000 0.067 0.000 0.902 290 A HN 0.864 nan 8.150 nan 0.000 0.477 291 D N -0.654 119.841 120.400 0.158 0.000 2.739 291 D HA 0.436 5.077 4.640 0.001 0.000 0.335 291 D C -0.349 176.093 176.300 0.235 0.000 1.216 291 D CA -0.517 53.593 54.000 0.183 0.000 0.808 291 D CB -0.583 40.280 40.800 0.105 0.000 1.121 291 D HN 0.533 nan 8.370 nan 0.000 0.499 292 H N 0.701 119.943 119.070 0.286 0.000 2.928 292 H HA 0.236 4.792 4.556 0.001 0.000 0.338 292 H C -1.485 173.927 175.328 0.141 0.000 1.047 292 H CA -0.564 55.599 56.048 0.192 0.000 1.435 292 H CB 1.699 31.558 29.762 0.161 0.000 1.428 292 H HN 0.092 nan 8.280 nan 0.000 0.590 293 P HA -0.182 nan 4.420 nan 0.000 0.218 293 P C 1.536 178.844 177.300 0.014 0.000 1.146 293 P CA 1.103 64.166 63.100 -0.062 0.000 0.813 293 P CB 0.087 31.692 31.700 -0.158 0.000 0.778 294 I N -2.156 118.454 120.570 0.067 0.000 2.700 294 I HA -0.155 4.015 4.170 0.001 0.000 0.261 294 I C 0.883 176.863 176.117 -0.229 0.000 1.219 294 I CA 1.107 62.328 61.300 -0.132 0.000 1.463 294 I CB -0.134 37.693 38.000 -0.289 0.000 1.092 294 I HN 0.001 nan 8.210 nan 0.000 0.452 295 W N -0.543 120.811 121.300 0.090 0.000 3.345 295 W HA 0.120 4.780 4.660 0.001 0.000 0.282 295 W C 2.201 178.734 176.519 0.023 0.000 1.302 295 W CA -0.303 57.067 57.345 0.042 0.000 1.724 295 W CB 0.065 29.554 29.460 0.049 0.000 1.104 295 W HN -0.035 nan 8.180 nan 0.000 0.694 296 S N -0.240 115.564 115.700 0.174 0.000 2.492 296 S HA 0.109 4.580 4.470 0.001 0.000 0.218 296 S C 1.062 175.693 174.600 0.052 0.000 1.016 296 S CA 0.778 59.040 58.200 0.104 0.000 0.916 296 S CB -0.803 62.438 63.200 0.069 0.000 0.791 296 S HN 0.486 nan 8.310 nan 0.000 0.513 297 N N 0.000 118.714 118.700 0.023 0.000 1.763 297 N HA 0.000 4.740 4.740 0.001 0.000 0.220 297 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 297 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667