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 1aiz_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYNLKEM VVDKScKQFT VHLKHVGKMA KVAMGHNWVL DATA SEQUENCE TKEADKQGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM MKGTLKLSN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 Q N -0.657 119.154 119.800 0.019 0.000 2.212 2 Q HA 0.469 4.813 4.340 0.006 0.000 0.238 2 Q C -0.785 175.244 176.000 0.047 0.000 0.955 2 Q CA -0.323 55.482 55.803 0.003 0.000 0.906 2 Q CB 1.488 30.211 28.738 -0.024 0.000 1.215 2 Q HN 0.579 nan 8.270 nan 0.000 0.478 3 c N 1.912 120.503 118.600 -0.016 0.000 2.513 3 c HA 0.415 4.989 4.570 0.006 0.000 0.281 3 c C -0.250 173.528 174.090 -0.519 0.000 1.501 3 c CA -0.294 56.050 56.329 0.025 0.000 1.749 3 c CB -0.975 41.544 42.510 0.014 0.000 2.955 3 c HN 0.650 nan 8.230 nan 0.000 0.532 4 E N 0.368 120.246 120.200 -0.536 0.000 2.408 4 E HA 0.776 5.130 4.350 0.006 0.000 0.275 4 E C -1.049 175.233 176.600 -0.530 0.000 0.935 4 E CA -0.384 55.545 56.400 -0.784 0.000 0.775 4 E CB 2.476 31.984 29.700 -0.319 0.000 1.277 4 E HN 0.368 nan 8.360 nan 0.000 0.455 5 A N 0.915 123.429 122.820 -0.511 0.000 2.589 5 A HA 0.626 4.950 4.320 0.006 0.000 0.296 5 A C -1.189 176.292 177.584 -0.172 0.000 1.062 5 A CA -0.623 51.303 52.037 -0.186 0.000 0.686 5 A CB 1.987 20.981 19.000 -0.011 0.000 1.282 5 A HN 0.368 nan 8.150 nan 0.000 0.404 6 T N 2.028 116.541 114.554 -0.069 0.000 2.779 6 T HA 0.609 4.963 4.350 0.006 0.000 0.280 6 T C -0.438 174.210 174.700 -0.086 0.000 0.987 6 T CA -0.071 62.002 62.100 -0.044 0.000 0.966 6 T CB 0.844 69.707 68.868 -0.008 0.000 0.933 6 T HN 0.659 nan 8.240 nan 0.000 0.442 7 I N 2.341 122.833 120.570 -0.130 0.000 2.509 7 I HA 0.502 4.675 4.170 0.006 0.000 0.293 7 I C -0.613 175.505 176.117 0.003 0.000 1.020 7 I CA -0.747 60.491 61.300 -0.104 0.000 1.088 7 I CB 1.697 39.523 38.000 -0.290 0.000 1.267 7 I HN 0.584 nan 8.210 nan 0.000 0.430 8 E N 4.767 125.008 120.200 0.068 0.000 2.212 8 E HA 0.510 4.864 4.350 0.006 0.000 0.270 8 E C -1.115 175.573 176.600 0.146 0.000 0.956 8 E CA -0.798 55.659 56.400 0.095 0.000 0.825 8 E CB 1.945 31.686 29.700 0.068 0.000 1.167 8 E HN 0.633 nan 8.360 nan 0.000 0.400 9 S N 1.464 117.201 115.700 0.062 0.000 2.536 9 S HA 0.587 5.061 4.470 0.006 0.000 0.287 9 S C -0.622 173.863 174.600 -0.191 0.000 1.101 9 S CA -1.054 57.052 58.200 -0.157 0.000 0.950 9 S CB 1.428 64.375 63.200 -0.421 0.000 1.056 9 S HN 0.642 nan 8.310 nan 0.000 0.481 10 N N 0.002 118.572 118.700 -0.216 0.000 3.283 10 N HA 0.438 5.182 4.740 0.006 0.000 0.338 10 N C -0.588 174.995 175.510 0.121 0.000 1.517 10 N CA -0.842 52.202 53.050 -0.010 0.000 0.733 10 N CB -0.315 38.184 38.487 0.020 0.000 1.797 10 N HN 0.369 nan 8.380 nan 0.000 0.637 11 D N -0.785 119.702 120.400 0.145 0.000 2.347 11 D HA 0.121 4.765 4.640 0.006 0.000 0.215 11 D C 0.758 177.084 176.300 0.043 0.000 0.976 11 D CA 0.767 54.844 54.000 0.128 0.000 0.884 11 D CB -0.193 40.669 40.800 0.103 0.000 0.915 11 D HN 0.646 nan 8.370 nan 0.000 0.526 12 A N -0.311 122.512 122.820 0.006 0.000 2.345 12 A HA 0.251 4.575 4.320 0.006 0.000 0.225 12 A C 0.964 178.490 177.584 -0.097 0.000 1.243 12 A CA -0.158 51.856 52.037 -0.039 0.000 0.875 12 A CB -0.399 18.582 19.000 -0.032 0.000 0.929 12 A HN 0.146 nan 8.150 nan 0.000 0.502 13 M N -0.862 118.665 119.600 -0.122 0.000 2.353 13 M HA -0.202 4.282 4.480 0.006 0.000 0.202 13 M C -0.717 175.407 176.300 -0.294 0.000 0.434 13 M CA 0.757 55.904 55.300 -0.254 0.000 0.477 13 M CB -1.508 30.905 32.600 -0.310 0.000 1.592 13 M HN 0.652 nan 8.290 nan 0.000 0.895 14 Q N -0.929 118.702 119.800 -0.282 0.000 2.423 14 Q HA 0.685 5.029 4.340 0.006 0.000 0.278 14 Q C -1.270 174.608 176.000 -0.204 0.000 1.097 14 Q CA -0.883 54.804 55.803 -0.193 0.000 0.809 14 Q CB 2.085 30.782 28.738 -0.069 0.000 1.391 14 Q HN 0.219 nan 8.270 nan 0.000 0.428 15 Y N 1.131 121.414 120.300 -0.028 0.000 2.496 15 Y HA 0.160 4.716 4.550 0.011 0.000 0.331 15 Y C 1.106 177.034 175.900 0.046 0.000 1.140 15 Y CA -1.067 57.049 58.100 0.027 0.000 1.166 15 Y CB 0.974 39.540 38.460 0.177 0.000 1.249 15 Y HN 0.722 nan 8.280 nan 0.000 0.479 16 N N 0.891 119.730 118.700 0.233 0.000 2.412 16 N HA 0.031 4.775 4.740 0.006 0.000 0.184 16 N C -0.685 174.915 175.510 0.151 0.000 1.101 16 N CA 0.670 53.806 53.050 0.142 0.000 0.881 16 N CB 0.241 38.784 38.487 0.093 0.000 0.969 16 N HN 0.498 nan 8.380 nan 0.000 0.459 17 L N 0.696 122.041 121.223 0.203 0.000 2.386 17 L HA 0.392 4.736 4.340 0.006 0.000 0.271 17 L C 0.929 177.982 176.870 0.304 0.000 0.993 17 L CA -0.740 54.219 54.840 0.198 0.000 0.819 17 L CB 2.370 44.517 42.059 0.147 0.000 1.294 17 L HN -0.022 nan 8.230 nan 0.000 0.414 18 K N 1.040 121.582 120.400 0.238 0.000 2.353 18 K HA 0.218 4.542 4.320 0.006 0.000 0.195 18 K C 0.052 176.765 176.600 0.188 0.000 1.031 18 K CA 0.095 56.504 56.287 0.202 0.000 1.079 18 K CB 1.431 34.002 32.500 0.119 0.000 0.857 18 K HN 0.651 nan 8.250 nan 0.000 0.535 19 E N 0.915 121.267 120.200 0.254 0.000 2.343 19 E HA 0.409 4.762 4.350 0.006 0.000 0.278 19 E C -1.577 175.196 176.600 0.289 0.000 0.910 19 E CA -0.617 55.933 56.400 0.249 0.000 0.757 19 E CB 1.847 31.633 29.700 0.142 0.000 1.218 19 E HN 0.019 nan 8.360 nan 0.000 0.435 20 M N 3.057 122.853 119.600 0.327 0.000 2.393 20 M HA 0.426 4.910 4.480 0.006 0.000 0.299 20 M C -1.339 175.039 176.300 0.129 0.000 1.103 20 M CA -1.059 54.370 55.300 0.215 0.000 0.910 20 M CB 2.337 35.062 32.600 0.209 0.000 1.659 20 M HN 0.278 nan 8.290 nan 0.000 0.445 21 V N 3.524 123.473 119.914 0.059 0.000 2.495 21 V HA 0.494 4.618 4.120 0.006 0.000 0.298 21 V C -0.429 175.574 176.094 -0.151 0.000 1.031 21 V CA -0.829 61.465 62.300 -0.011 0.000 0.871 21 V CB 2.017 33.853 31.823 0.022 0.000 0.988 21 V HN 0.618 nan 8.190 nan 0.000 0.432 22 V N 3.413 123.163 119.914 -0.274 0.000 2.394 22 V HA 0.273 4.397 4.120 0.006 0.000 0.282 22 V C 0.016 175.997 176.094 -0.188 0.000 1.031 22 V CA -0.535 61.455 62.300 -0.517 0.000 0.881 22 V CB 1.624 33.013 31.823 -0.724 0.000 0.982 22 V HN 0.986 nan 8.190 nan 0.000 0.451 23 D N 3.242 123.589 120.400 -0.090 0.000 2.390 23 D HA 0.121 4.765 4.640 0.006 0.000 0.249 23 D C 1.094 177.384 176.300 -0.017 0.000 1.144 23 D CA -0.014 53.977 54.000 -0.016 0.000 0.880 23 D CB 0.915 41.733 40.800 0.030 0.000 1.182 23 D HN 0.468 nan 8.370 nan 0.000 0.451 24 K N 1.043 121.439 120.400 -0.007 0.000 2.442 24 K HA -0.116 4.207 4.320 0.006 0.000 0.198 24 K C 1.693 178.295 176.600 0.004 0.000 1.044 24 K CA 0.903 57.189 56.287 -0.001 0.000 0.948 24 K CB 0.042 32.546 32.500 0.006 0.000 0.762 24 K HN 0.452 nan 8.250 nan 0.000 0.472 25 S N -0.489 115.216 115.700 0.009 0.000 2.522 25 S HA -0.021 4.453 4.470 0.006 0.000 0.227 25 S C 0.715 175.322 174.600 0.012 0.000 0.986 25 S CA -0.279 57.927 58.200 0.011 0.000 0.929 25 S CB -0.335 62.873 63.200 0.013 0.000 0.769 25 S HN 0.136 nan 8.310 nan 0.000 0.529 26 c N 1.998 120.607 118.600 0.016 0.000 2.388 26 c HA 0.527 5.101 4.570 0.006 0.000 0.362 26 c C 1.506 175.598 174.090 0.002 0.000 1.266 26 c CA -0.833 55.508 56.329 0.020 0.000 2.028 26 c CB 1.110 43.661 42.510 0.069 0.000 2.440 26 c HN 0.638 nan 8.230 nan 0.000 0.547 27 K N 0.794 121.190 120.400 -0.007 0.000 2.202 27 K HA 0.096 4.420 4.320 0.006 0.000 0.201 27 K C 0.516 177.098 176.600 -0.030 0.000 1.051 27 K CA 0.960 57.240 56.287 -0.012 0.000 0.977 27 K CB 0.237 32.729 32.500 -0.013 0.000 0.792 27 K HN 0.769 nan 8.250 nan 0.000 0.469 28 Q N -0.772 118.995 119.800 -0.054 0.000 2.484 28 Q HA 0.351 4.695 4.340 0.006 0.000 0.285 28 Q C -1.773 174.145 176.000 -0.136 0.000 1.097 28 Q CA -0.909 54.819 55.803 -0.125 0.000 0.802 28 Q CB 2.231 30.892 28.738 -0.129 0.000 1.444 28 Q HN 0.017 nan 8.270 nan 0.000 0.429 29 F N 0.060 119.652 119.950 -0.597 0.000 2.581 29 F HA 0.450 4.981 4.527 0.006 0.000 0.311 29 F C -1.095 174.269 175.800 -0.726 0.000 1.113 29 F CA -0.208 57.388 58.000 -0.672 0.000 0.935 29 F CB 2.241 40.781 39.000 -0.768 0.000 1.232 29 F HN 0.323 nan 8.300 nan 0.000 0.445 30 T N 4.921 118.839 114.554 -1.060 0.000 2.807 30 T HA 0.623 4.977 4.350 0.006 0.000 0.279 30 T C -1.172 172.889 174.700 -1.064 0.000 0.993 30 T CA -0.583 61.005 62.100 -0.853 0.000 0.970 30 T CB 1.658 70.114 68.868 -0.686 0.000 0.950 30 T HN 0.320 nan 8.240 nan 0.000 0.441 31 V N 4.688 124.121 119.914 -0.802 0.000 2.409 31 V HA 0.359 4.482 4.120 0.006 0.000 0.291 31 V C -0.503 175.131 176.094 -0.766 0.000 1.020 31 V CA -0.901 60.897 62.300 -0.838 0.000 0.848 31 V CB 1.151 32.307 31.823 -1.111 0.000 0.990 31 V HN 0.844 nan 8.190 nan 0.000 0.430 32 H N 5.026 123.867 119.070 -0.383 0.000 2.541 32 H HA 0.439 4.998 4.556 0.006 0.000 0.316 32 H C -0.562 174.631 175.328 -0.225 0.000 1.043 32 H CA -0.601 55.299 56.048 -0.246 0.000 1.232 32 H CB 2.113 31.764 29.762 -0.185 0.000 1.406 32 H HN 0.449 nan 8.280 nan 0.000 0.469 33 L N 4.080 125.274 121.223 -0.048 0.000 2.289 33 L HA 0.327 4.671 4.340 0.006 0.000 0.285 33 L C -0.435 176.485 176.870 0.082 0.000 1.049 33 L CA -0.297 54.544 54.840 0.002 0.000 0.804 33 L CB 0.613 42.713 42.059 0.069 0.000 1.195 33 L HN 0.401 nan 8.230 nan 0.000 0.428 34 K N 3.652 124.111 120.400 0.098 0.000 2.316 34 K HA 0.356 4.680 4.320 0.006 0.000 0.251 34 K C -1.359 175.356 176.600 0.192 0.000 0.934 34 K CA -0.879 55.482 56.287 0.123 0.000 0.802 34 K CB 1.867 34.414 32.500 0.079 0.000 1.171 34 K HN 0.552 nan 8.250 nan 0.000 0.426 35 H N 2.684 121.825 119.070 0.119 0.000 2.623 35 H HA 0.171 4.727 4.556 -0.000 0.000 0.299 35 H C 0.189 175.576 175.328 0.098 0.000 1.052 35 H CA -0.572 55.570 56.048 0.157 0.000 1.231 35 H CB 0.806 30.663 29.762 0.158 0.000 1.389 35 H HN 0.439 nan 8.280 nan 0.000 0.469 36 V N 2.798 122.918 119.914 0.344 0.000 3.596 36 V HA 0.469 4.592 4.120 0.006 0.000 0.289 36 V C 1.049 177.273 176.094 0.217 0.000 1.336 36 V CA 0.298 62.723 62.300 0.209 0.000 1.137 36 V CB -0.098 31.795 31.823 0.117 0.000 0.966 36 V HN 0.590 nan 8.190 nan 0.000 0.428 37 G N 1.332 110.371 108.800 0.399 0.000 2.535 37 G HA2 0.427 4.391 3.960 0.006 0.000 0.282 37 G HA3 0.427 4.391 3.960 0.006 0.000 0.282 37 G C 0.475 175.422 174.900 0.077 0.000 1.350 37 G CA -0.096 45.163 45.100 0.266 0.000 1.039 37 G HN 0.567 nan 8.290 nan 0.000 0.509 38 K N -1.506 118.916 120.400 0.036 0.000 2.469 38 K HA 0.303 4.627 4.320 0.006 0.000 0.204 38 K C 0.390 176.952 176.600 -0.064 0.000 1.047 38 K CA -0.287 55.981 56.287 -0.031 0.000 1.072 38 K CB 0.382 32.879 32.500 -0.006 0.000 0.863 38 K HN 0.313 nan 8.250 nan 0.000 0.530 39 M N 2.029 121.585 119.600 -0.072 0.000 2.274 39 M HA 0.343 4.827 4.480 0.006 0.000 0.344 39 M C 0.125 176.324 176.300 -0.168 0.000 1.161 39 M CA -0.546 54.708 55.300 -0.078 0.000 1.126 39 M CB 1.579 34.166 32.600 -0.022 0.000 1.522 39 M HN 0.212 nan 8.290 nan 0.000 0.461 40 A N 2.439 125.195 122.820 -0.106 0.000 2.366 40 A HA 0.185 4.508 4.320 0.006 0.000 0.249 40 A C 1.058 178.586 177.584 -0.093 0.000 1.084 40 A CA -0.451 51.530 52.037 -0.094 0.000 0.794 40 A CB 0.293 19.273 19.000 -0.034 0.000 1.034 40 A HN 0.991 nan 8.150 nan 0.000 0.491 41 K N 1.220 121.585 120.400 -0.059 0.000 2.360 41 K HA -0.089 4.235 4.320 0.006 0.000 0.201 41 K C 1.244 177.896 176.600 0.087 0.000 1.046 41 K CA 1.574 57.849 56.287 -0.020 0.000 0.945 41 K CB -0.446 32.086 32.500 0.053 0.000 0.750 41 K HN 0.330 nan 8.250 nan 0.000 0.464 42 V N 1.113 121.090 119.914 0.105 0.000 2.515 42 V HA -0.148 3.976 4.120 0.006 0.000 0.250 42 V C 2.200 178.433 176.094 0.232 0.000 1.058 42 V CA 1.987 64.403 62.300 0.193 0.000 1.064 42 V CB -0.098 31.794 31.823 0.116 0.000 0.675 42 V HN 0.563 nan 8.190 nan 0.000 0.461 43 A N -1.210 121.665 122.820 0.091 0.000 2.035 43 A HA 0.306 4.630 4.320 0.006 0.000 0.208 43 A C 1.595 179.131 177.584 -0.079 0.000 1.206 43 A CA 0.966 53.043 52.037 0.067 0.000 0.773 43 A CB 0.029 19.046 19.000 0.029 0.000 0.878 43 A HN 0.517 nan 8.150 nan 0.000 0.469 44 M N 0.162 119.601 119.600 -0.267 0.000 4.145 44 M HA 0.387 4.871 4.480 0.006 0.000 0.493 44 M C 0.151 176.026 176.300 -0.707 0.000 1.957 44 M CA -0.193 54.863 55.300 -0.407 0.000 0.584 44 M CB 0.469 32.987 32.600 -0.135 0.000 1.446 44 M HN 0.178 nan 8.290 nan 0.000 0.557 45 G N 0.765 108.924 108.800 -1.068 0.000 2.441 45 G HA2 0.424 4.387 3.960 0.006 0.000 0.243 45 G HA3 0.424 4.387 3.960 0.006 0.000 0.243 45 G C -0.927 173.628 174.900 -0.574 0.000 1.281 45 G CA -0.040 44.692 45.100 -0.612 0.000 0.854 45 G HN 0.625 nan 8.290 nan 0.000 0.560 46 H N 0.710 119.828 119.070 0.080 0.000 2.717 46 H HA 0.390 4.948 4.556 0.003 0.000 0.366 46 H C -0.039 175.437 175.328 0.246 0.000 1.132 46 H CA -0.835 55.294 56.048 0.135 0.000 1.180 46 H CB 2.352 32.133 29.762 0.031 0.000 1.678 46 H HN 0.708 nan 8.280 nan 0.000 0.537 47 N N 0.664 119.624 118.700 0.432 0.000 2.761 47 N HA 0.275 5.018 4.740 0.006 0.000 0.283 47 N C -1.556 174.246 175.510 0.486 0.000 1.377 47 N CA -0.954 52.339 53.050 0.404 0.000 0.791 47 N CB 1.859 40.554 38.487 0.347 0.000 1.540 47 N HN 0.638 nan 8.380 nan 0.000 0.539 48 W N 0.610 122.036 121.300 0.211 0.000 2.830 48 W HA 0.682 5.344 4.660 0.004 0.000 0.335 48 W C -2.050 174.482 176.519 0.022 0.000 1.043 48 W CA -0.483 56.944 57.345 0.137 0.000 1.239 48 W CB 1.252 30.729 29.460 0.028 0.000 1.378 48 W HN 0.363 nan 8.180 nan 0.000 0.456 49 V N 7.303 126.900 119.914 -0.528 0.000 2.656 49 V HA 0.528 4.652 4.120 0.006 0.000 0.307 49 V C -1.101 174.417 176.094 -0.960 0.000 1.051 49 V CA -1.012 60.911 62.300 -0.627 0.000 0.893 49 V CB 1.580 32.956 31.823 -0.745 0.000 0.999 49 V HN 0.446 nan 8.190 nan 0.000 0.426 50 L N 4.927 125.759 121.223 -0.652 0.000 2.333 50 L HA 0.957 5.301 4.340 0.006 0.000 0.280 50 L C 0.016 176.772 176.870 -0.191 0.000 1.004 50 L CA 0.515 55.038 54.840 -0.528 0.000 0.820 50 L CB 2.000 43.655 42.059 -0.673 0.000 1.247 50 L HN 0.988 nan 8.230 nan 0.000 0.416 51 T N 0.681 115.244 114.554 0.014 0.000 2.787 51 T HA 0.546 4.900 4.350 0.006 0.000 0.297 51 T C -0.481 174.346 174.700 0.212 0.000 1.221 51 T CA -1.070 61.106 62.100 0.126 0.000 1.006 51 T CB 0.986 69.969 68.868 0.192 0.000 1.328 51 T HN 0.542 nan 8.240 nan 0.000 0.509 52 K N 0.891 121.385 120.400 0.157 0.000 2.258 52 K HA 0.234 4.558 4.320 0.006 0.000 0.264 52 K C 1.199 177.789 176.600 -0.016 0.000 1.007 52 K CA -0.361 55.951 56.287 0.040 0.000 0.941 52 K CB 0.632 33.119 32.500 -0.022 0.000 0.966 52 K HN 0.754 nan 8.250 nan 0.000 0.480 53 E N 2.153 122.300 120.200 -0.087 0.000 2.147 53 E HA -0.249 4.105 4.350 0.006 0.000 0.199 53 E C 1.505 178.041 176.600 -0.107 0.000 1.005 53 E CA 2.151 58.496 56.400 -0.091 0.000 0.810 53 E CB -0.123 29.509 29.700 -0.113 0.000 0.736 53 E HN 0.671 nan 8.360 nan 0.000 0.460 54 A N 0.179 122.939 122.820 -0.100 0.000 2.066 54 A HA -0.092 4.232 4.320 0.006 0.000 0.218 54 A C 1.438 178.954 177.584 -0.112 0.000 1.157 54 A CA 1.453 53.428 52.037 -0.103 0.000 0.670 54 A CB -0.184 18.766 19.000 -0.084 0.000 0.804 54 A HN 0.161 nan 8.150 nan 0.000 0.453 55 D N -0.517 119.830 120.400 -0.088 0.000 2.340 55 D HA -0.012 4.632 4.640 0.006 0.000 0.220 55 D C 1.612 177.821 176.300 -0.153 0.000 1.039 55 D CA 0.451 54.399 54.000 -0.086 0.000 0.866 55 D CB -0.028 40.759 40.800 -0.020 0.000 0.913 55 D HN 0.585 nan 8.370 nan 0.000 0.523 56 K N 0.997 121.246 120.400 -0.251 0.000 2.000 56 K HA -0.260 4.064 4.320 0.006 0.000 0.218 56 K C 1.928 178.069 176.600 -0.766 0.000 1.053 56 K CA 1.466 57.391 56.287 -0.605 0.000 0.946 56 K CB 0.009 32.095 32.500 -0.690 0.000 0.723 56 K HN 0.025 nan 8.250 nan 0.000 0.446 57 Q N -0.635 118.757 119.800 -0.682 0.000 2.124 57 Q HA -0.126 4.218 4.340 0.006 0.000 0.202 57 Q C 2.029 177.744 176.000 -0.476 0.000 0.977 57 Q CA 1.747 57.097 55.803 -0.755 0.000 0.850 57 Q CB -0.191 28.168 28.738 -0.632 0.000 0.901 57 Q HN 0.594 nan 8.270 nan 0.000 0.429 58 G N -0.327 108.293 108.800 -0.300 0.000 2.404 58 G HA2 -0.182 3.782 3.960 0.006 0.000 0.215 58 G HA3 -0.182 3.782 3.960 0.006 0.000 0.215 58 G C 1.430 176.251 174.900 -0.131 0.000 1.174 58 G CA 0.782 45.775 45.100 -0.178 0.000 0.780 58 G HN 0.264 nan 8.290 nan 0.000 0.537 59 V N 1.574 121.424 119.914 -0.107 0.000 2.358 59 V HA -0.109 4.015 4.120 0.006 0.000 0.246 59 V C 3.335 179.438 176.094 0.015 0.000 1.047 59 V CA 1.996 64.299 62.300 0.005 0.000 1.035 59 V CB -0.787 31.114 31.823 0.130 0.000 0.658 59 V HN 0.469 nan 8.190 nan 0.000 0.452 60 A N -0.306 122.454 122.820 -0.101 0.000 1.883 60 A HA -0.254 4.070 4.320 0.006 0.000 0.217 60 A C 2.406 179.946 177.584 -0.073 0.000 1.186 60 A CA 2.699 54.682 52.037 -0.091 0.000 0.624 60 A CB -1.082 17.597 19.000 -0.534 0.000 0.822 60 A HN 0.500 nan 8.150 nan 0.000 0.444 61 T N 0.095 114.560 114.554 -0.147 0.000 2.674 61 T HA -0.138 4.216 4.350 0.006 0.000 0.265 61 T C 1.589 176.274 174.700 -0.025 0.000 1.039 61 T CA 1.663 63.717 62.100 -0.076 0.000 1.150 61 T CB -0.472 68.330 68.868 -0.110 0.000 0.864 61 T HN 0.453 nan 8.240 nan 0.000 0.427 62 D N 0.594 120.977 120.400 -0.029 0.000 2.144 62 D HA 0.000 4.644 4.640 0.006 0.000 0.199 62 D C 2.316 178.631 176.300 0.025 0.000 0.984 62 D CA 1.066 55.063 54.000 -0.005 0.000 0.834 62 D CB -0.744 40.048 40.800 -0.014 0.000 0.955 62 D HN 0.468 nan 8.370 nan 0.000 0.465 63 G N 0.759 109.586 108.800 0.044 0.000 2.418 63 G HA2 -0.278 3.685 3.960 0.006 0.000 0.217 63 G HA3 -0.278 3.685 3.960 0.006 0.000 0.217 63 G C 1.601 176.613 174.900 0.186 0.000 1.158 63 G CA 0.833 45.987 45.100 0.091 0.000 0.771 63 G HN 0.226 nan 8.290 nan 0.000 0.545 64 M N 1.153 120.830 119.600 0.130 0.000 2.088 64 M HA -0.159 4.325 4.480 0.006 0.000 0.256 64 M C 2.010 178.419 176.300 0.181 0.000 1.071 64 M CA 1.953 57.314 55.300 0.102 0.000 1.097 64 M CB -0.254 32.344 32.600 -0.002 0.000 1.315 64 M HN 0.147 nan 8.290 nan 0.000 0.406 65 N N 0.558 119.313 118.700 0.093 0.000 2.512 65 N HA -0.022 4.722 4.740 0.006 0.000 0.183 65 N C 1.454 176.991 175.510 0.045 0.000 1.073 65 N CA 1.209 54.295 53.050 0.061 0.000 0.911 65 N CB -0.447 38.056 38.487 0.026 0.000 0.964 65 N HN 0.513 nan 8.380 nan 0.000 0.447 66 A N 0.379 123.226 122.820 0.046 0.000 2.016 66 A HA 0.394 4.717 4.320 0.006 0.000 0.217 66 A C 1.183 178.696 177.584 -0.117 0.000 1.162 66 A CA 0.953 52.975 52.037 -0.025 0.000 0.662 66 A CB -0.440 18.543 19.000 -0.029 0.000 0.812 66 A HN 0.391 nan 8.150 nan 0.000 0.450 67 G N -2.185 106.496 108.800 -0.198 0.000 2.707 67 G HA2 0.003 3.966 3.960 0.006 0.000 0.686 67 G HA3 0.003 3.966 3.960 0.006 0.000 0.686 67 G C 0.234 174.470 174.900 -1.107 0.000 1.315 67 G CA -0.141 44.668 45.100 -0.485 0.000 0.832 67 G HN 1.018 nan 8.290 nan 0.000 0.573 68 L N 0.807 121.405 121.223 -1.042 0.000 2.046 68 L HA 0.287 4.631 4.340 0.006 0.000 0.208 68 L C 3.062 179.724 176.870 -0.348 0.000 1.077 68 L CA 3.441 57.823 54.840 -0.762 0.000 0.747 68 L CB -0.920 40.988 42.059 -0.252 0.000 0.896 68 L HN 1.615 nan 8.230 nan 0.000 0.432 69 A N -1.575 121.103 122.820 -0.237 0.000 2.067 69 A HA -0.129 4.195 4.320 0.006 0.000 0.219 69 A C 1.918 179.439 177.584 -0.105 0.000 1.158 69 A CA 1.057 53.024 52.037 -0.116 0.000 0.661 69 A CB -0.374 18.580 19.000 -0.077 0.000 0.801 69 A HN 0.576 nan 8.150 nan 0.000 0.452 70 Q N -0.161 119.539 119.800 -0.166 0.000 2.246 70 Q HA 0.055 4.399 4.340 0.006 0.000 0.202 70 Q C -0.588 175.355 176.000 -0.096 0.000 0.883 70 Q CA 0.230 55.968 55.803 -0.108 0.000 0.952 70 Q CB 0.124 28.794 28.738 -0.113 0.000 1.078 70 Q HN 0.621 nan 8.270 nan 0.000 0.493 71 D N -0.345 119.993 120.400 -0.104 0.000 3.012 71 D HA -0.237 4.407 4.640 0.006 0.000 0.222 71 D C -0.714 175.620 176.300 0.057 0.000 1.167 71 D CA 0.544 54.555 54.000 0.018 0.000 0.854 71 D CB -1.303 39.572 40.800 0.126 0.000 1.107 71 D HN 0.352 nan 8.370 nan 0.000 0.421 72 Y N -3.264 117.030 120.300 -0.011 0.000 3.589 72 Y HA -0.265 4.288 4.550 0.006 0.000 0.218 72 Y C 0.045 175.910 175.900 -0.059 0.000 1.234 72 Y CA 0.629 58.708 58.100 -0.036 0.000 1.576 72 Y CB -1.526 36.918 38.460 -0.027 0.000 1.487 72 Y HN 0.120 nan 8.280 nan 0.000 0.616 73 V N 0.301 120.202 119.914 -0.022 0.000 2.686 73 V HA 0.244 4.367 4.120 0.006 0.000 0.306 73 V C 0.133 176.170 176.094 -0.095 0.000 1.065 73 V CA -1.886 60.339 62.300 -0.124 0.000 0.894 73 V CB 2.157 33.710 31.823 -0.450 0.000 1.004 73 V HN 0.131 nan 8.190 nan 0.000 0.424 74 K N 3.389 123.758 120.400 -0.051 0.000 2.412 74 K HA 0.509 4.833 4.320 0.006 0.000 0.281 74 K C 0.397 176.979 176.600 -0.030 0.000 1.027 74 K CA -0.019 56.249 56.287 -0.030 0.000 0.989 74 K CB 0.812 33.304 32.500 -0.014 0.000 0.935 74 K HN 0.909 nan 8.250 nan 0.000 0.475 75 A N 3.212 126.024 122.820 -0.014 0.000 2.511 75 A HA 0.323 4.647 4.320 0.006 0.000 0.242 75 A C 1.146 178.740 177.584 0.018 0.000 1.069 75 A CA 0.576 52.620 52.037 0.011 0.000 0.763 75 A CB -0.362 18.645 19.000 0.013 0.000 1.001 75 A HN 1.120 nan 8.150 nan 0.000 0.498 76 G N 1.690 110.511 108.800 0.036 0.000 2.187 76 G HA2 -0.244 3.720 3.960 0.006 0.000 0.261 76 G HA3 -0.244 3.720 3.960 0.006 0.000 0.261 76 G C 0.130 175.045 174.900 0.026 0.000 1.000 76 G CA 0.521 45.641 45.100 0.033 0.000 0.718 76 G HN 1.095 nan 8.290 nan 0.000 0.519 77 D N 0.896 121.309 120.400 0.022 0.000 2.389 77 D HA 0.249 4.893 4.640 0.006 0.000 0.263 77 D C 2.023 178.338 176.300 0.025 0.000 1.255 77 D CA 0.825 54.834 54.000 0.014 0.000 0.914 77 D CB 0.533 41.334 40.800 0.002 0.000 1.116 77 D HN 0.380 nan 8.370 nan 0.000 0.502 78 T N 1.452 116.018 114.554 0.020 0.000 3.118 78 T HA -0.021 4.333 4.350 0.006 0.000 0.260 78 T C 1.552 176.266 174.700 0.023 0.000 1.139 78 T CA 0.479 62.593 62.100 0.023 0.000 1.085 78 T CB 0.050 68.929 68.868 0.018 0.000 0.934 78 T HN 0.332 nan 8.240 nan 0.000 0.518 79 R N 0.445 120.958 120.500 0.021 0.000 2.275 79 R HA 0.248 4.592 4.340 0.006 0.000 0.199 79 R C 0.001 176.321 176.300 0.032 0.000 0.989 79 R CA 0.001 56.117 56.100 0.025 0.000 1.016 79 R CB 0.165 30.476 30.300 0.019 0.000 0.918 79 R HN 0.295 nan 8.270 nan 0.000 0.473 80 V N 1.875 121.807 119.914 0.030 0.000 2.385 80 V HA 0.085 4.209 4.120 0.006 0.000 0.269 80 V C 1.344 177.442 176.094 0.006 0.000 1.043 80 V CA -0.041 62.273 62.300 0.023 0.000 0.906 80 V CB 1.223 33.075 31.823 0.048 0.000 0.995 80 V HN 0.179 nan 8.190 nan 0.000 0.467 81 I N 3.548 124.083 120.570 -0.059 0.000 2.286 81 I HA 0.143 4.317 4.170 0.006 0.000 0.245 81 I C 1.106 177.146 176.117 -0.129 0.000 1.104 81 I CA 1.345 62.571 61.300 -0.124 0.000 1.397 81 I CB 0.083 37.923 38.000 -0.267 0.000 1.072 81 I HN 0.717 nan 8.210 nan 0.000 0.417 82 A N -0.311 122.435 122.820 -0.123 0.000 2.605 82 A HA 0.681 5.005 4.320 0.006 0.000 0.294 82 A C -1.378 176.273 177.584 0.111 0.000 1.062 82 A CA -0.481 51.547 52.037 -0.014 0.000 0.682 82 A CB 0.909 19.869 19.000 -0.067 0.000 1.278 82 A HN 0.458 nan 8.150 nan 0.000 0.410 83 H N -1.479 117.663 119.070 0.120 0.000 3.064 83 H HA 0.788 5.347 4.556 0.006 0.000 0.352 83 H C -0.246 175.195 175.328 0.189 0.000 1.260 83 H CA -0.077 56.060 56.048 0.148 0.000 1.160 83 H CB 0.925 30.712 29.762 0.041 0.000 1.879 83 H HN 0.951 nan 8.280 nan 0.000 0.544 84 T N -0.827 113.885 114.554 0.264 0.000 2.880 84 T HA 0.453 4.807 4.350 0.006 0.000 0.279 84 T C 0.179 175.061 174.700 0.304 0.000 0.990 84 T CA -1.132 61.075 62.100 0.179 0.000 0.938 84 T CB 1.139 70.136 68.868 0.216 0.000 1.206 84 T HN 0.633 nan 8.240 nan 0.000 0.573 85 K N -0.117 120.412 120.400 0.215 0.000 2.102 85 K HA 0.514 4.838 4.320 0.006 0.000 0.244 85 K C -0.590 176.156 176.600 0.245 0.000 1.021 85 K CA -0.763 55.657 56.287 0.222 0.000 0.913 85 K CB 0.946 33.535 32.500 0.148 0.000 1.062 85 K HN 0.354 nan 8.250 nan 0.000 0.485 86 V N 3.838 123.892 119.914 0.233 0.000 2.488 86 V HA 0.179 4.302 4.120 0.006 0.000 0.277 86 V C 0.243 176.464 176.094 0.210 0.000 1.046 86 V CA -0.146 62.315 62.300 0.268 0.000 0.986 86 V CB 0.174 32.194 31.823 0.327 0.000 0.989 86 V HN 0.529 nan 8.190 nan 0.000 0.475 87 I N 2.226 122.929 120.570 0.221 0.000 2.846 87 I HA 1.004 5.178 4.170 0.006 0.000 0.307 87 I C 0.384 176.595 176.117 0.157 0.000 1.053 87 I CA -0.687 60.718 61.300 0.175 0.000 1.050 87 I CB 2.205 40.321 38.000 0.193 0.000 1.239 87 I HN 0.578 nan 8.210 nan 0.000 0.439 88 G N 1.234 110.046 108.800 0.020 0.000 2.705 88 G HA2 0.595 4.559 3.960 0.006 0.000 0.299 88 G HA3 0.595 4.559 3.960 0.006 0.000 0.299 88 G C -0.254 174.331 174.900 -0.525 0.000 1.315 88 G CA -0.826 44.147 45.100 -0.213 0.000 1.045 88 G HN 1.002 nan 8.290 nan 0.000 0.517 89 G N -1.868 106.420 108.800 -0.853 0.000 2.380 89 G HA2 0.494 4.458 3.960 0.006 0.000 0.242 89 G HA3 0.494 4.458 3.960 0.006 0.000 0.242 89 G C 1.211 175.975 174.900 -0.227 0.000 1.298 89 G CA 0.891 45.580 45.100 -0.684 0.000 0.878 89 G HN 1.988 nan 8.290 nan 0.000 0.542 90 G N 1.314 110.061 108.800 -0.088 0.000 2.179 90 G HA2 -0.224 3.740 3.960 0.006 0.000 0.260 90 G HA3 -0.224 3.740 3.960 0.006 0.000 0.260 90 G C 0.243 175.145 174.900 0.003 0.000 0.977 90 G CA 0.744 45.832 45.100 -0.020 0.000 0.641 90 G HN 0.804 nan 8.290 nan 0.000 0.533 91 E N -0.348 119.864 120.200 0.020 0.000 2.281 91 E HA 0.764 5.117 4.350 0.006 0.000 0.257 91 E C 0.158 176.811 176.600 0.088 0.000 0.971 91 E CA -0.188 56.239 56.400 0.046 0.000 0.839 91 E CB 1.850 31.576 29.700 0.044 0.000 1.238 91 E HN 0.635 nan 8.360 nan 0.000 0.412 92 S N 0.168 115.913 115.700 0.075 0.000 2.570 92 S HA 0.605 5.079 4.470 0.006 0.000 0.270 92 S C -1.687 172.960 174.600 0.078 0.000 1.149 92 S CA -0.909 57.341 58.200 0.083 0.000 0.837 92 S CB 2.170 65.402 63.200 0.054 0.000 1.124 92 S HN 0.454 nan 8.310 nan 0.000 0.465 93 D N -0.360 120.090 120.400 0.084 0.000 2.661 93 D HA 0.726 5.370 4.640 0.006 0.000 0.228 93 D C -1.360 174.969 176.300 0.049 0.000 1.210 93 D CA -0.041 54.002 54.000 0.071 0.000 0.826 93 D CB 2.558 43.413 40.800 0.092 0.000 1.542 93 D HN 0.583 nan 8.370 nan 0.000 0.447 94 S N 0.243 115.956 115.700 0.023 0.000 2.568 94 S HA 0.775 5.249 4.470 0.006 0.000 0.293 94 S C -1.411 173.134 174.600 -0.091 0.000 1.089 94 S CA -0.735 57.431 58.200 -0.057 0.000 0.945 94 S CB 2.005 65.213 63.200 0.012 0.000 1.077 94 S HN 0.363 nan 8.310 nan 0.000 0.485 95 V N 2.145 121.960 119.914 -0.165 0.000 2.808 95 V HA 0.718 4.842 4.120 0.006 0.000 0.308 95 V C -1.151 174.886 176.094 -0.095 0.000 1.099 95 V CA -0.083 62.175 62.300 -0.070 0.000 0.920 95 V CB 2.211 34.055 31.823 0.034 0.000 1.014 95 V HN 0.944 nan 8.190 nan 0.000 0.425 96 T N 7.504 122.033 114.554 -0.042 0.000 2.829 96 T HA 0.810 5.163 4.350 0.006 0.000 0.280 96 T C -0.862 173.870 174.700 0.052 0.000 0.999 96 T CA -0.149 61.884 62.100 -0.111 0.000 0.983 96 T CB 1.195 69.971 68.868 -0.154 0.000 0.968 96 T HN 0.750 nan 8.240 nan 0.000 0.446 97 F N -0.823 119.129 119.950 0.004 0.000 2.692 97 F HA 0.768 5.299 4.527 0.006 0.000 0.320 97 F C -1.136 174.685 175.800 0.034 0.000 1.123 97 F CA -1.597 56.418 58.000 0.025 0.000 0.961 97 F CB 0.549 39.580 39.000 0.052 0.000 1.383 97 F HN 0.203 nan 8.300 nan 0.000 0.483 98 D N 1.046 121.607 120.400 0.269 0.000 2.317 98 D HA 0.326 4.970 4.640 0.006 0.000 0.252 98 D C 1.024 177.458 176.300 0.222 0.000 1.174 98 D CA -0.097 53.993 54.000 0.150 0.000 0.866 98 D CB 1.909 42.781 40.800 0.120 0.000 1.127 98 D HN 0.473 nan 8.370 nan 0.000 0.467 99 V N 2.342 122.300 119.914 0.073 0.000 2.594 99 V HA -0.216 3.907 4.120 0.006 0.000 0.253 99 V C 2.180 178.321 176.094 0.078 0.000 1.069 99 V CA 1.968 64.316 62.300 0.079 0.000 1.082 99 V CB -0.542 31.283 31.823 0.002 0.000 0.680 99 V HN 0.658 nan 8.190 nan 0.000 0.469 100 S N -0.305 115.434 115.700 0.066 0.000 2.547 100 S HA -0.157 4.317 4.470 0.006 0.000 0.235 100 S C 1.703 176.339 174.600 0.061 0.000 0.980 100 S CA 0.944 59.176 58.200 0.054 0.000 0.941 100 S CB -0.435 62.791 63.200 0.043 0.000 0.763 100 S HN 0.641 nan 8.310 nan 0.000 0.532 101 K N 0.402 120.849 120.400 0.078 0.000 2.366 101 K HA 0.240 4.564 4.320 0.006 0.000 0.198 101 K C 0.231 176.836 176.600 0.008 0.000 1.044 101 K CA 0.286 56.602 56.287 0.048 0.000 0.973 101 K CB -0.141 32.386 32.500 0.046 0.000 0.767 101 K HN 0.440 nan 8.250 nan 0.000 0.475 102 L N 0.518 121.735 121.223 -0.010 0.000 2.360 102 L HA 0.247 4.591 4.340 0.006 0.000 0.271 102 L C 0.074 177.009 176.870 0.108 0.000 1.057 102 L CA -0.571 54.236 54.840 -0.056 0.000 0.803 102 L CB 1.649 43.614 42.059 -0.158 0.000 1.207 102 L HN -0.185 nan 8.230 nan 0.000 0.445 103 T N 2.178 116.883 114.554 0.253 0.000 2.770 103 T HA 0.360 4.714 4.350 0.006 0.000 0.283 103 T C -2.456 172.352 174.700 0.179 0.000 0.988 103 T CA -1.225 60.988 62.100 0.189 0.000 0.957 103 T CB 1.669 70.640 68.868 0.171 0.000 0.930 103 T HN 0.290 nan 8.240 nan 0.000 0.443 104 P HA 0.219 nan 4.420 nan 0.000 0.265 104 P C 1.070 178.412 177.300 0.069 0.000 1.193 104 P CA 0.759 63.907 63.100 0.080 0.000 0.765 104 P CB 0.349 32.079 31.700 0.051 0.000 0.823 105 G N 1.072 109.909 108.800 0.062 0.000 2.205 105 G HA2 -0.263 3.701 3.960 0.006 0.000 0.261 105 G HA3 -0.263 3.701 3.960 0.006 0.000 0.261 105 G C 0.167 175.072 174.900 0.009 0.000 0.980 105 G CA -0.100 45.019 45.100 0.033 0.000 0.632 105 G HN 0.602 nan 8.290 nan 0.000 0.533 106 E N 0.602 120.815 120.200 0.021 0.000 2.242 106 E HA 0.646 5.000 4.350 0.006 0.000 0.275 106 E C 0.242 176.747 176.600 -0.159 0.000 1.002 106 E CA -0.082 56.239 56.400 -0.131 0.000 0.841 106 E CB 1.199 30.730 29.700 -0.282 0.000 1.109 106 E HN 0.594 nan 8.360 nan 0.000 0.394 107 A N 3.930 126.576 122.820 -0.289 0.000 2.274 107 A HA 0.455 4.779 4.320 0.006 0.000 0.309 107 A C -1.509 175.832 177.584 -0.405 0.000 1.226 107 A CA -0.320 51.608 52.037 -0.182 0.000 0.853 107 A CB 0.178 19.117 19.000 -0.101 0.000 1.146 107 A HN 0.533 nan 8.150 nan 0.000 0.518 108 Y N 0.824 121.130 120.300 0.010 0.000 2.487 108 Y HA 0.606 5.160 4.550 0.006 0.000 0.337 108 Y C 0.632 176.531 175.900 -0.003 0.000 1.076 108 Y CA -0.369 57.732 58.100 0.003 0.000 1.115 108 Y CB 2.091 40.554 38.460 0.005 0.000 1.235 108 Y HN 0.806 nan 8.280 nan 0.000 0.468 109 A N 2.095 125.001 122.820 0.142 0.000 2.305 109 A HA 0.699 5.023 4.320 0.006 0.000 0.322 109 A C -1.680 175.971 177.584 0.111 0.000 1.187 109 A CA -0.595 51.489 52.037 0.079 0.000 0.825 109 A CB 0.030 19.088 19.000 0.096 0.000 1.164 109 A HN 0.685 nan 8.150 nan 0.000 0.498 110 Y N 0.193 120.508 120.300 0.025 0.000 2.393 110 Y HA 0.823 5.375 4.550 0.004 0.000 0.341 110 Y C -0.810 175.092 175.900 0.003 0.000 0.988 110 Y CA -2.209 55.655 58.100 -0.393 0.000 1.078 110 Y CB 0.859 38.778 38.460 -0.902 0.000 1.203 110 Y HN 0.754 nan 8.280 nan 0.000 0.453 111 F N 0.322 120.302 119.950 0.050 0.000 2.741 111 F HA 0.633 5.163 4.527 0.004 0.000 0.313 111 F C -1.474 174.541 175.800 0.358 0.000 1.153 111 F CA -2.061 56.114 58.000 0.292 0.000 0.931 111 F CB 0.587 39.698 39.000 0.185 0.000 1.335 111 F HN 0.803 nan 8.300 nan 0.000 0.460 112 C N 1.996 121.608 119.300 0.519 0.000 2.347 112 C HA 0.610 5.073 4.460 0.006 0.000 0.353 112 C C 1.317 176.607 174.990 0.499 0.000 1.273 112 C CA 0.396 59.657 59.018 0.405 0.000 1.861 112 C CB -0.062 27.864 27.740 0.310 0.000 2.420 112 C HN 0.954 nan 8.230 nan 0.000 0.542 113 S N 4.611 120.536 115.700 0.375 0.000 2.597 113 S HA 0.147 4.620 4.470 0.006 0.000 0.224 113 S C 0.092 174.800 174.600 0.180 0.000 0.955 113 S CA -0.358 58.065 58.200 0.372 0.000 0.933 113 S CB -0.371 63.007 63.200 0.296 0.000 0.788 113 S HN 0.786 nan 8.310 nan 0.000 0.488 114 F N 4.048 123.986 119.950 -0.020 0.000 2.518 114 F HA 0.351 4.885 4.527 0.011 0.000 0.359 114 F C -2.403 173.116 175.800 -0.468 0.000 1.118 114 F CA -2.241 55.506 58.000 -0.422 0.000 1.287 114 F CB 0.128 38.831 39.000 -0.495 0.000 1.132 114 F HN 0.005 nan 8.300 nan 0.000 0.587 115 P HA 0.021 nan 4.420 nan 0.000 0.257 115 P C 0.517 177.795 177.300 -0.037 0.000 1.153 115 P CA 1.801 64.612 63.100 -0.482 0.000 0.762 115 P CB -0.050 31.238 31.700 -0.688 0.000 0.743 116 G N 2.533 111.385 108.800 0.086 0.000 2.189 116 G HA2 -0.341 3.622 3.960 0.006 0.000 0.267 116 G HA3 -0.341 3.622 3.960 0.006 0.000 0.267 116 G C 0.969 175.955 174.900 0.143 0.000 0.975 116 G CA 0.383 45.536 45.100 0.089 0.000 0.644 116 G HN 0.724 nan 8.290 nan 0.000 0.537 117 H N -1.101 118.015 119.070 0.078 0.000 2.544 117 H HA 0.024 4.583 4.556 0.006 0.000 0.269 117 H C 2.430 177.778 175.328 0.033 0.000 0.970 117 H CA 0.452 56.540 56.048 0.066 0.000 1.219 117 H CB -0.014 29.872 29.762 0.206 0.000 1.421 117 H HN 0.806 nan 8.280 nan 0.000 0.555 118 W N 1.480 122.907 121.300 0.212 0.000 2.374 118 W HA -0.069 4.597 4.660 0.011 0.000 0.288 118 W C 1.811 178.356 176.519 0.042 0.000 1.218 118 W CA 0.847 58.278 57.345 0.143 0.000 1.245 118 W CB -0.809 28.679 29.460 0.047 0.000 1.126 118 W HN 0.038 nan 8.180 nan 0.000 0.545 119 A N 1.237 123.570 122.820 -0.811 0.000 1.972 119 A HA -0.134 4.190 4.320 0.006 0.000 0.219 119 A C 2.211 179.621 177.584 -0.289 0.000 1.169 119 A CA 2.303 53.874 52.037 -0.776 0.000 0.635 119 A CB -0.647 17.825 19.000 -0.880 0.000 0.810 119 A HN 0.416 nan 8.150 nan 0.000 0.446 120 M N -2.114 117.357 119.600 -0.215 0.000 2.653 120 M HA 0.300 4.784 4.480 0.006 0.000 0.259 120 M C 0.066 176.317 176.300 -0.081 0.000 1.244 120 M CA 0.426 55.642 55.300 -0.140 0.000 1.163 120 M CB 0.393 32.881 32.600 -0.187 0.000 1.309 120 M HN 0.212 nan 8.290 nan 0.000 0.509 121 M N 1.773 121.344 119.600 -0.048 0.000 2.131 121 M HA 0.331 4.815 4.480 0.006 0.000 0.345 121 M C -0.662 175.802 176.300 0.272 0.000 1.060 121 M CA -0.131 55.113 55.300 -0.093 0.000 1.011 121 M CB 0.696 33.069 32.600 -0.378 0.000 1.328 121 M HN -0.155 nan 8.290 nan 0.000 0.396 122 K N 1.658 122.244 120.400 0.310 0.000 2.546 122 K HA 0.823 5.147 4.320 0.006 0.000 0.264 122 K C -1.460 175.130 176.600 -0.016 0.000 0.937 122 K CA -0.240 56.189 56.287 0.237 0.000 0.833 122 K CB 2.861 35.464 32.500 0.172 0.000 1.378 122 K HN 0.739 nan 8.250 nan 0.000 0.432 123 G N 0.462 108.933 108.800 -0.549 0.000 2.663 123 G HA2 0.498 4.462 3.960 0.006 0.000 0.299 123 G HA3 0.498 4.462 3.960 0.006 0.000 0.299 123 G C -1.496 172.918 174.900 -0.810 0.000 1.372 123 G CA -0.314 44.328 45.100 -0.764 0.000 0.781 123 G HN 0.348 nan 8.290 nan 0.000 0.491 124 T N 0.383 114.723 114.554 -0.358 0.000 2.829 124 T HA 0.608 4.962 4.350 0.006 0.000 0.280 124 T C -0.768 174.066 174.700 0.223 0.000 0.999 124 T CA -0.244 61.819 62.100 -0.062 0.000 0.983 124 T CB 1.446 70.316 68.868 0.003 0.000 0.968 124 T HN 0.524 nan 8.240 nan 0.000 0.446 125 L N 4.270 125.672 121.223 0.299 0.000 2.346 125 L HA 0.798 5.142 4.340 0.006 0.000 0.276 125 L C -0.793 176.248 176.870 0.285 0.000 1.006 125 L CA -0.561 54.488 54.840 0.348 0.000 0.817 125 L CB 0.974 43.292 42.059 0.431 0.000 1.272 125 L HN 0.646 nan 8.230 nan 0.000 0.421 126 K N 3.419 123.931 120.400 0.187 0.000 2.548 126 K HA 0.385 4.709 4.320 0.006 0.000 0.282 126 K C -1.847 174.796 176.600 0.072 0.000 1.006 126 K CA -0.981 55.413 56.287 0.179 0.000 0.892 126 K CB 1.411 33.993 32.500 0.137 0.000 1.499 126 K HN 0.366 nan 8.250 nan 0.000 0.433 127 L N 2.165 123.433 121.223 0.075 0.000 2.436 127 L HA 0.186 4.529 4.340 0.006 0.000 0.265 127 L C 0.576 177.456 176.870 0.017 0.000 1.168 127 L CA 0.537 55.389 54.840 0.019 0.000 0.815 127 L CB 1.153 43.238 42.059 0.043 0.000 1.109 127 L HN 0.935 nan 8.230 nan 0.000 0.462 128 S N 3.491 119.189 115.700 -0.003 0.000 2.573 128 S HA 0.284 4.757 4.470 0.006 0.000 0.277 128 S C -0.073 174.537 174.600 0.016 0.000 1.346 128 S CA -0.495 57.710 58.200 0.007 0.000 1.034 128 S CB 0.559 63.761 63.200 0.003 0.000 0.879 128 S HN 0.797 nan 8.310 nan 0.000 0.528 129 N N 0.000 118.711 118.700 0.018 0.000 1.763 129 N HA 0.000 4.744 4.740 0.006 0.000 0.220 129 N CA 0.000 53.061 53.050 0.018 0.000 0.885 129 N CB 0.000 38.499 38.487 0.020 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667