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 2bfh_1_A DATA FIRST_RESID 19 DATA SEQUENCE DPKRLYCKNG GFFLRIHPDG RVDGVREKSD PHIKLQLQAE ERGVVSIKGV DATA SEQUENCE CANRYLAMKE DGRLLASKCV TDECFFFERL ESNNYNTYRS RKYTSWYVAL DATA SEQUENCE KRTGQYKLGS KTGPGQKAIL FLPMSAKS 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.299 176.300 -0.002 0.000 2.045 19 D CA 0.000 54.002 54.000 0.003 0.000 0.868 19 D CB 0.000 40.800 40.800 0.000 0.000 0.688 20 P HA 0.367 nan 4.420 nan 0.000 0.276 20 P C -0.730 176.556 177.300 -0.023 0.000 1.235 20 P CA 0.302 63.386 63.100 -0.026 0.000 0.772 20 P CB 1.767 33.442 31.700 -0.041 0.000 0.871 21 K N 1.712 122.100 120.400 -0.020 0.000 2.313 21 K HA 0.561 4.869 4.320 -0.020 0.000 0.235 21 K C 0.013 176.605 176.600 -0.012 0.000 1.035 21 K CA -0.838 55.448 56.287 -0.002 0.000 0.868 21 K CB 1.720 34.234 32.500 0.023 0.000 1.232 21 K HN 0.469 nan 8.250 nan 0.000 0.459 22 R N 1.240 121.759 120.500 0.032 0.000 2.621 22 R HA 0.486 4.814 4.340 -0.020 0.000 0.292 22 R C -1.464 174.990 176.300 0.257 0.000 0.969 22 R CA -0.874 55.270 56.100 0.073 0.000 0.887 22 R CB 0.792 31.028 30.300 -0.107 0.000 1.180 22 R HN 0.247 nan 8.270 nan 0.000 0.450 23 L N 3.994 125.397 121.223 0.301 0.000 2.272 23 L HA 0.296 4.623 4.340 -0.020 0.000 0.284 23 L C -0.992 176.248 176.870 0.617 0.000 1.045 23 L CA -0.734 54.321 54.840 0.358 0.000 0.842 23 L CB 0.425 42.483 42.059 -0.001 0.000 1.224 23 L HN 0.591 nan 8.230 nan 0.000 0.430 24 Y N 3.915 124.489 120.300 0.457 0.000 2.365 24 Y HA 0.290 4.827 4.550 -0.021 0.000 0.340 24 Y C 0.100 176.097 175.900 0.162 0.000 1.016 24 Y CA -0.234 57.948 58.100 0.138 0.000 1.196 24 Y CB 0.932 39.401 38.460 0.014 0.000 1.167 24 Y HN 0.647 nan 8.280 nan 0.000 0.509 25 C N 8.375 127.413 119.300 -0.437 0.000 2.369 25 C HA 0.239 4.686 4.460 -0.020 0.000 0.358 25 C C 1.663 176.253 174.990 -0.667 0.000 1.274 25 C CA -0.683 57.937 59.018 -0.664 0.000 1.935 25 C CB -0.210 27.137 27.740 -0.655 0.000 2.431 25 C HN 1.151 nan 8.230 nan 0.000 0.545 26 K N 3.710 123.855 120.400 -0.426 0.000 2.209 26 K HA -0.129 4.179 4.320 -0.020 0.000 0.204 26 K C 0.992 177.424 176.600 -0.281 0.000 1.048 26 K CA 1.042 57.156 56.287 -0.288 0.000 0.940 26 K CB -0.162 32.075 32.500 -0.439 0.000 0.729 26 K HN 0.811 nan 8.250 nan 0.000 0.451 27 N N -0.247 118.273 118.700 -0.301 0.000 2.739 27 N HA -0.001 4.727 4.740 -0.020 0.000 0.266 27 N C -0.002 175.448 175.510 -0.100 0.000 1.168 27 N CA 0.505 53.444 53.050 -0.185 0.000 1.055 27 N CB 0.321 38.703 38.487 -0.174 0.000 1.393 27 N HN 0.453 nan 8.380 nan 0.000 0.514 28 G N 1.908 110.641 108.800 -0.112 0.000 2.217 28 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.246 28 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.246 28 G C 0.644 175.327 174.900 -0.361 0.000 0.990 28 G CA -0.109 44.929 45.100 -0.103 0.000 0.627 28 G HN 1.093 nan 8.290 nan 0.000 0.522 29 G N -0.954 107.540 108.800 -0.512 0.000 2.212 29 G HA2 -0.063 3.885 3.960 -0.020 0.000 0.255 29 G HA3 -0.063 3.885 3.960 -0.020 0.000 0.255 29 G C 0.069 174.383 174.900 -0.976 0.000 1.062 29 G CA 0.348 44.891 45.100 -0.928 0.000 0.815 29 G HN 1.217 nan 8.290 nan 0.000 0.497 30 F N -0.530 119.044 119.950 -0.627 0.000 2.399 30 F HA 0.740 5.254 4.527 -0.021 0.000 0.334 30 F C 0.706 176.288 175.800 -0.364 0.000 1.097 30 F CA -0.984 56.797 58.000 -0.366 0.000 1.076 30 F CB 0.908 39.817 39.000 -0.152 0.000 1.162 30 F HN 0.029 nan 8.300 nan 0.000 0.495 31 F N 3.088 123.159 119.950 0.203 0.000 2.394 31 F HA 0.367 4.889 4.527 -0.009 0.000 0.340 31 F C 0.032 175.944 175.800 0.187 0.000 1.105 31 F CA -0.883 57.234 58.000 0.194 0.000 1.124 31 F CB 0.909 40.006 39.000 0.162 0.000 1.145 31 F HN 0.185 nan 8.300 nan 0.000 0.505 32 L N 4.681 126.113 121.223 0.347 0.000 2.462 32 L HA 0.264 4.591 4.340 -0.020 0.000 0.272 32 L C -0.001 176.930 176.870 0.102 0.000 1.166 32 L CA 0.299 55.246 54.840 0.178 0.000 0.880 32 L CB 0.140 42.221 42.059 0.037 0.000 1.142 32 L HN 0.667 nan 8.230 nan 0.000 0.473 33 R N 5.723 126.255 120.500 0.054 0.000 2.562 33 R HA 0.628 4.955 4.340 -0.020 0.000 0.298 33 R C -1.378 174.855 176.300 -0.112 0.000 0.961 33 R CA -0.647 55.427 56.100 -0.042 0.000 0.881 33 R CB 1.044 31.289 30.300 -0.091 0.000 1.159 33 R HN 0.747 nan 8.270 nan 0.000 0.450 34 I N 5.278 125.767 120.570 -0.135 0.000 2.411 34 I HA 0.281 4.438 4.170 -0.020 0.000 0.284 34 I C 0.000 176.013 176.117 -0.173 0.000 1.012 34 I CA -0.813 60.424 61.300 -0.105 0.000 1.119 34 I CB 1.249 39.205 38.000 -0.073 0.000 1.261 34 I HN 0.551 nan 8.210 nan 0.000 0.448 35 H N 6.523 125.516 119.070 -0.128 0.000 2.551 35 H HA 0.151 4.696 4.556 -0.018 0.000 0.358 35 H C -1.633 173.570 175.328 -0.208 0.000 1.151 35 H CA -1.663 54.208 56.048 -0.295 0.000 1.374 35 H CB 0.945 30.571 29.762 -0.227 0.000 1.473 35 H HN 0.333 nan 8.280 nan 0.000 0.574 36 P HA -0.136 nan 4.420 nan 0.000 0.223 36 P C 1.056 178.348 177.300 -0.013 0.000 1.144 36 P CA 1.016 64.094 63.100 -0.038 0.000 0.783 36 P CB 0.281 31.973 31.700 -0.013 0.000 0.771 37 D N -1.068 119.325 120.400 -0.011 0.000 2.144 37 D HA -0.053 4.575 4.640 -0.020 0.000 0.200 37 D C 1.770 178.068 176.300 -0.004 0.000 0.978 37 D CA 1.829 55.819 54.000 -0.017 0.000 0.833 37 D CB -0.406 40.363 40.800 -0.053 0.000 0.961 37 D HN 0.191 nan 8.370 nan 0.000 0.470 38 G N -0.160 108.649 108.800 0.015 0.000 2.201 38 G HA2 -0.246 3.702 3.960 -0.020 0.000 0.212 38 G HA3 -0.246 3.702 3.960 -0.020 0.000 0.212 38 G C 0.355 175.277 174.900 0.035 0.000 0.994 38 G CA -0.070 45.042 45.100 0.019 0.000 0.644 38 G HN 0.329 nan 8.290 nan 0.000 0.508 39 R N 0.075 120.603 120.500 0.048 0.000 2.543 39 R HA 0.520 4.848 4.340 -0.020 0.000 0.277 39 R C -0.180 176.266 176.300 0.243 0.000 1.074 39 R CA -0.002 56.144 56.100 0.077 0.000 1.076 39 R CB 1.392 31.625 30.300 -0.112 0.000 0.993 39 R HN 0.097 nan 8.270 nan 0.000 0.459 40 V N 3.420 123.449 119.914 0.192 0.000 2.540 40 V HA 0.349 4.457 4.120 -0.020 0.000 0.302 40 V C -0.353 175.895 176.094 0.258 0.000 1.035 40 V CA -0.568 61.834 62.300 0.171 0.000 0.873 40 V CB 1.588 33.413 31.823 0.003 0.000 0.992 40 V HN 0.990 nan 8.190 nan 0.000 0.428 41 D N 2.819 123.340 120.400 0.203 0.000 2.946 41 D HA 0.623 5.251 4.640 -0.020 0.000 0.337 41 D C -0.316 176.037 176.300 0.089 0.000 1.332 41 D CA -0.220 53.871 54.000 0.152 0.000 0.935 41 D CB 1.498 42.395 40.800 0.162 0.000 1.440 41 D HN 0.748 nan 8.370 nan 0.000 0.540 42 G N -1.240 107.565 108.800 0.009 0.000 2.519 42 G HA2 0.619 4.566 3.960 -0.020 0.000 0.307 42 G HA3 0.619 4.566 3.960 -0.020 0.000 0.307 42 G C -1.546 173.493 174.900 0.231 0.000 1.266 42 G CA -0.793 44.354 45.100 0.078 0.000 0.970 42 G HN 0.611 nan 8.290 nan 0.000 0.481 43 V N 1.377 121.568 119.914 0.462 0.000 2.971 43 V HA 0.514 4.622 4.120 -0.020 0.000 0.309 43 V C 0.480 176.854 176.094 0.466 0.000 1.130 43 V CA -0.854 61.735 62.300 0.481 0.000 0.964 43 V CB 2.188 34.177 31.823 0.278 0.000 1.029 43 V HN 0.843 nan 8.190 nan 0.000 0.427 44 R N 1.632 122.288 120.500 0.260 0.000 2.254 44 R HA 0.178 4.506 4.340 -0.020 0.000 0.195 44 R C -0.362 176.102 176.300 0.273 0.000 0.957 44 R CA 0.028 56.176 56.100 0.080 0.000 1.024 44 R CB 0.366 30.541 30.300 -0.207 0.000 0.952 44 R HN 0.611 nan 8.270 nan 0.000 0.484 45 E N 1.650 121.994 120.200 0.240 0.000 2.180 45 E HA -0.027 4.311 4.350 -0.020 0.000 0.283 45 E C 0.761 177.432 176.600 0.119 0.000 1.061 45 E CA 0.069 56.569 56.400 0.166 0.000 0.861 45 E CB 1.165 30.927 29.700 0.103 0.000 1.056 45 E HN 0.113 nan 8.360 nan 0.000 0.407 46 K N 1.847 122.289 120.400 0.071 0.000 2.209 46 K HA -0.178 4.130 4.320 -0.020 0.000 0.204 46 K C 1.458 177.976 176.600 -0.137 0.000 1.048 46 K CA 1.667 57.875 56.287 -0.132 0.000 0.940 46 K CB 0.017 32.483 32.500 -0.057 0.000 0.729 46 K HN 0.362 nan 8.250 nan 0.000 0.451 47 S N 0.611 116.278 115.700 -0.055 0.000 2.481 47 S HA -0.123 4.335 4.470 -0.020 0.000 0.231 47 S C 0.671 175.235 174.600 -0.060 0.000 0.996 47 S CA 0.274 58.443 58.200 -0.052 0.000 0.942 47 S CB -0.452 62.736 63.200 -0.020 0.000 0.768 47 S HN 0.375 nan 8.310 nan 0.000 0.520 48 D N 3.667 124.040 120.400 -0.045 0.000 2.520 48 D HA 0.046 4.673 4.640 -0.020 0.000 0.243 48 D C -1.199 175.037 176.300 -0.107 0.000 1.160 48 D CA -1.083 52.897 54.000 -0.035 0.000 0.877 48 D CB 1.424 42.239 40.800 0.025 0.000 1.150 48 D HN 0.196 nan 8.370 nan 0.000 0.494 49 P HA -0.108 nan 4.420 nan 0.000 0.221 49 P C 0.341 177.403 177.300 -0.398 0.000 1.150 49 P CA 1.110 64.028 63.100 -0.303 0.000 0.800 49 P CB 0.057 31.535 31.700 -0.369 0.000 0.787 50 H N -0.271 118.745 119.070 -0.091 0.000 2.536 50 H HA 0.191 4.739 4.556 -0.013 0.000 0.276 50 H C 1.694 176.948 175.328 -0.124 0.000 1.019 50 H CA 0.065 56.040 56.048 -0.122 0.000 1.159 50 H CB -0.624 29.029 29.762 -0.181 0.000 1.373 50 H HN 0.259 nan 8.280 nan 0.000 0.584 51 I N -2.449 118.090 120.570 -0.052 0.000 4.018 51 I HA 0.198 4.356 4.170 -0.020 0.000 0.337 51 I C -0.212 175.852 176.117 -0.087 0.000 1.327 51 I CA -0.274 60.995 61.300 -0.051 0.000 1.100 51 I CB 0.287 38.252 38.000 -0.059 0.000 1.025 51 I HN -0.122 nan 8.210 nan 0.000 0.396 52 K N 2.443 122.780 120.400 -0.105 0.000 2.284 52 K HA 0.471 4.779 4.320 -0.020 0.000 0.287 52 K C -1.045 175.503 176.600 -0.087 0.000 1.081 52 K CA -0.567 55.659 56.287 -0.101 0.000 0.910 52 K CB 1.630 34.066 32.500 -0.108 0.000 1.088 52 K HN 0.089 nan 8.250 nan 0.000 0.478 53 L N 2.479 123.655 121.223 -0.079 0.000 2.334 53 L HA 0.285 4.613 4.340 -0.020 0.000 0.273 53 L C -0.157 176.670 176.870 -0.071 0.000 1.013 53 L CA -0.333 54.454 54.840 -0.089 0.000 0.816 53 L CB 1.782 43.780 42.059 -0.101 0.000 1.278 53 L HN 0.486 nan 8.230 nan 0.000 0.431 54 Q N 3.567 123.322 119.800 -0.075 0.000 2.368 54 Q HA 0.458 4.786 4.340 -0.020 0.000 0.263 54 Q C -1.231 174.759 176.000 -0.017 0.000 1.009 54 Q CA -0.517 55.263 55.803 -0.039 0.000 0.818 54 Q CB 2.071 30.788 28.738 -0.034 0.000 1.239 54 Q HN 0.390 nan 8.270 nan 0.000 0.464 55 L N 3.119 124.345 121.223 0.004 0.000 2.268 55 L HA 0.304 4.632 4.340 -0.020 0.000 0.289 55 L C 0.057 176.972 176.870 0.075 0.000 1.064 55 L CA 0.061 54.922 54.840 0.035 0.000 0.824 55 L CB 0.855 42.941 42.059 0.045 0.000 1.202 55 L HN 0.525 nan 8.230 nan 0.000 0.433 56 Q N 1.980 121.840 119.800 0.100 0.000 2.293 56 Q HA 0.527 4.855 4.340 -0.020 0.000 0.261 56 Q C -0.284 175.799 176.000 0.138 0.000 0.960 56 Q CA -0.589 55.282 55.803 0.113 0.000 0.882 56 Q CB 2.792 31.604 28.738 0.123 0.000 1.275 56 Q HN 0.726 nan 8.270 nan 0.000 0.445 57 A N 2.238 125.130 122.820 0.121 0.000 2.401 57 A HA 0.104 4.412 4.320 -0.020 0.000 0.259 57 A C 0.567 178.223 177.584 0.121 0.000 1.103 57 A CA -0.098 52.012 52.037 0.123 0.000 0.789 57 A CB 0.608 19.666 19.000 0.095 0.000 1.035 57 A HN 0.941 nan 8.150 nan 0.000 0.491 58 E N 1.312 121.588 120.200 0.126 0.000 2.290 58 E HA 0.098 4.436 4.350 -0.020 0.000 0.195 58 E C 0.093 176.703 176.600 0.017 0.000 0.938 58 E CA 0.199 56.650 56.400 0.086 0.000 1.018 58 E CB 0.239 29.978 29.700 0.066 0.000 1.042 58 E HN 0.776 nan 8.360 nan 0.000 0.483 59 E N 0.695 120.901 120.200 0.011 0.000 2.299 59 E HA 0.224 4.562 4.350 -0.020 0.000 0.265 59 E C -0.890 175.742 176.600 0.053 0.000 0.911 59 E CA -0.814 55.590 56.400 0.006 0.000 0.789 59 E CB 1.830 31.513 29.700 -0.028 0.000 1.246 59 E HN 0.013 nan 8.360 nan 0.000 0.427 60 R N 0.737 121.269 120.500 0.053 0.000 2.549 60 R HA -0.057 4.271 4.340 -0.020 0.000 0.336 60 R C 0.657 177.022 176.300 0.109 0.000 0.891 60 R CA 1.702 57.844 56.100 0.070 0.000 1.102 60 R CB -0.697 29.635 30.300 0.053 0.000 0.899 60 R HN 0.811 nan 8.270 nan 0.000 0.407 61 G N 2.326 111.199 108.800 0.123 0.000 2.143 61 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.249 61 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.249 61 G C -0.238 174.799 174.900 0.229 0.000 0.981 61 G CA 0.073 45.273 45.100 0.167 0.000 0.665 61 G HN 0.517 nan 8.290 nan 0.000 0.528 62 V N 0.456 120.478 119.914 0.180 0.000 2.628 62 V HA 0.844 4.952 4.120 -0.020 0.000 0.306 62 V C 0.536 176.748 176.094 0.197 0.000 1.045 62 V CA -0.207 62.180 62.300 0.145 0.000 0.905 62 V CB 1.898 33.728 31.823 0.011 0.000 0.997 62 V HN 1.241 nan 8.190 nan 0.000 0.436 63 V N 1.378 121.447 119.914 0.258 0.000 3.159 63 V HA 0.977 5.085 4.120 -0.020 0.000 0.308 63 V C -0.428 175.828 176.094 0.270 0.000 1.190 63 V CA -0.584 61.876 62.300 0.266 0.000 1.037 63 V CB 2.236 34.219 31.823 0.267 0.000 1.060 63 V HN 0.980 nan 8.190 nan 0.000 0.437 64 S N 1.796 117.596 115.700 0.167 0.000 2.503 64 S HA 0.845 5.302 4.470 -0.020 0.000 0.301 64 S C -0.817 173.852 174.600 0.116 0.000 1.087 64 S CA -0.721 57.509 58.200 0.051 0.000 1.042 64 S CB 1.406 64.519 63.200 -0.144 0.000 1.043 64 S HN 0.891 nan 8.310 nan 0.000 0.489 65 I N 2.311 122.942 120.570 0.101 0.000 2.411 65 I HA 0.460 4.618 4.170 -0.020 0.000 0.284 65 I C -0.131 175.958 176.117 -0.046 0.000 1.012 65 I CA -0.479 60.798 61.300 -0.037 0.000 1.119 65 I CB 1.665 39.524 38.000 -0.235 0.000 1.261 65 I HN 0.602 nan 8.210 nan 0.000 0.448 66 K N 4.603 124.928 120.400 -0.124 0.000 2.244 66 K HA 0.580 4.888 4.320 -0.020 0.000 0.260 66 K C -0.049 176.412 176.600 -0.230 0.000 0.951 66 K CA -0.579 55.514 56.287 -0.323 0.000 0.826 66 K CB 1.901 34.135 32.500 -0.443 0.000 1.108 66 K HN 0.788 nan 8.250 nan 0.000 0.433 67 G N 2.800 111.461 108.800 -0.231 0.000 2.356 67 G HA2 0.162 4.110 3.960 -0.020 0.000 0.300 67 G HA3 0.162 4.110 3.960 -0.020 0.000 0.300 67 G C 1.010 175.828 174.900 -0.135 0.000 1.107 67 G CA -0.569 44.449 45.100 -0.137 0.000 0.960 67 G HN 0.492 nan 8.290 nan 0.000 0.418 68 V N 2.477 122.324 119.914 -0.112 0.000 2.278 68 V HA -0.305 3.803 4.120 -0.020 0.000 0.251 68 V C 2.867 178.915 176.094 -0.076 0.000 1.062 68 V CA 2.533 64.774 62.300 -0.098 0.000 1.038 68 V CB -0.641 31.130 31.823 -0.086 0.000 0.646 68 V HN 0.856 nan 8.190 nan 0.000 0.447 69 C N -0.250 119.014 119.300 -0.059 0.000 2.522 69 C HA 0.158 4.606 4.460 -0.020 0.000 0.280 69 C C 3.007 178.030 174.990 0.056 0.000 1.303 69 C CA 0.581 59.580 59.018 -0.032 0.000 1.709 69 C CB -1.069 26.580 27.740 -0.151 0.000 2.071 69 C HN 0.579 nan 8.230 nan 0.000 0.492 70 A N -0.003 122.875 122.820 0.096 0.000 2.014 70 A HA 0.016 4.324 4.320 -0.020 0.000 0.218 70 A C 1.184 178.757 177.584 -0.019 0.000 1.163 70 A CA 1.509 53.581 52.037 0.059 0.000 0.652 70 A CB -0.617 18.397 19.000 0.024 0.000 0.808 70 A HN 0.819 nan 8.150 nan 0.000 0.449 71 N N -1.144 117.511 118.700 -0.075 0.000 2.758 71 N HA -0.142 4.585 4.740 -0.020 0.000 0.248 71 N C -0.501 174.908 175.510 -0.168 0.000 1.076 71 N CA 1.065 54.041 53.050 -0.123 0.000 0.696 71 N CB -1.125 37.330 38.487 -0.054 0.000 0.979 71 N HN 0.727 nan 8.380 nan 0.000 0.550 72 R N -0.240 120.113 120.500 -0.244 0.000 2.774 72 R HA 0.424 4.752 4.340 -0.020 0.000 0.272 72 R C -1.096 174.986 176.300 -0.363 0.000 1.000 72 R CA -0.675 55.298 56.100 -0.211 0.000 0.906 72 R CB 1.041 31.305 30.300 -0.060 0.000 1.227 72 R HN 0.068 nan 8.270 nan 0.000 0.468 73 Y N 0.913 121.189 120.300 -0.039 0.000 2.341 73 Y HA 0.299 4.838 4.550 -0.018 0.000 0.337 73 Y C 0.144 176.021 175.900 -0.038 0.000 1.014 73 Y CA -0.939 57.127 58.100 -0.056 0.000 1.111 73 Y CB 1.199 39.604 38.460 -0.091 0.000 1.194 73 Y HN 0.329 nan 8.280 nan 0.000 0.462 74 L N 3.531 124.812 121.223 0.096 0.000 2.499 74 L HA 0.478 4.806 4.340 -0.020 0.000 0.273 74 L C -0.144 176.860 176.870 0.223 0.000 1.195 74 L CA 0.379 55.260 54.840 0.068 0.000 0.882 74 L CB -0.252 41.758 42.059 -0.082 0.000 1.133 74 L HN 0.744 nan 8.230 nan 0.000 0.483 75 A N 6.590 129.517 122.820 0.179 0.000 2.475 75 A HA 0.717 5.024 4.320 -0.020 0.000 0.301 75 A C -0.959 176.752 177.584 0.213 0.000 1.059 75 A CA -0.687 51.467 52.037 0.196 0.000 0.710 75 A CB 1.365 20.422 19.000 0.094 0.000 1.288 75 A HN 0.758 nan 8.150 nan 0.000 0.408 76 M N 2.527 122.291 119.600 0.273 0.000 2.243 76 M HA 0.420 4.887 4.480 -0.020 0.000 0.324 76 M C -0.797 175.663 176.300 0.267 0.000 1.031 76 M CA -0.689 54.777 55.300 0.277 0.000 0.949 76 M CB 1.223 34.088 32.600 0.441 0.000 1.615 76 M HN 0.636 nan 8.290 nan 0.000 0.430 77 K N 2.195 122.666 120.400 0.117 0.000 2.098 77 K HA 0.167 4.475 4.320 -0.020 0.000 0.244 77 K C 0.357 176.796 176.600 -0.268 0.000 1.014 77 K CA -0.394 55.912 56.287 0.032 0.000 0.917 77 K CB 0.688 33.202 32.500 0.024 0.000 1.072 77 K HN 0.616 nan 8.250 nan 0.000 0.477 78 E N 1.381 121.354 120.200 -0.377 0.000 2.515 78 E HA -0.150 4.188 4.350 -0.020 0.000 0.201 78 E C 0.215 176.800 176.600 -0.026 0.000 1.071 78 E CA 1.080 57.142 56.400 -0.564 0.000 0.880 78 E CB -0.153 29.452 29.700 -0.159 0.000 0.828 78 E HN 0.553 nan 8.360 nan 0.000 0.540 79 D N -2.160 118.221 120.400 -0.032 0.000 2.433 79 D HA 0.189 4.817 4.640 -0.020 0.000 0.211 79 D C 1.278 177.451 176.300 -0.213 0.000 1.114 79 D CA 0.465 54.438 54.000 -0.044 0.000 0.837 79 D CB 0.008 40.796 40.800 -0.020 0.000 0.984 79 D HN 0.151 nan 8.370 nan 0.000 0.505 80 G N 0.587 109.230 108.800 -0.262 0.000 2.175 80 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.244 80 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.244 80 G C 0.341 175.180 174.900 -0.101 0.000 0.982 80 G CA -0.172 44.697 45.100 -0.384 0.000 0.641 80 G HN 0.424 nan 8.290 nan 0.000 0.527 81 R N -0.561 119.921 120.500 -0.031 0.000 2.679 81 R HA 0.469 4.797 4.340 -0.020 0.000 0.268 81 R C -0.230 175.957 176.300 -0.188 0.000 1.044 81 R CA -0.140 55.964 56.100 0.008 0.000 1.105 81 R CB 0.433 30.765 30.300 0.054 0.000 0.989 81 R HN 0.154 nan 8.270 nan 0.000 0.447 82 L N 4.285 125.126 121.223 -0.637 0.000 2.313 82 L HA 0.507 4.835 4.340 -0.020 0.000 0.283 82 L C -1.265 175.354 176.870 -0.418 0.000 1.013 82 L CA -0.409 54.028 54.840 -0.673 0.000 0.816 82 L CB 1.474 42.834 42.059 -1.165 0.000 1.236 82 L HN 0.506 nan 8.230 nan 0.000 0.419 83 L N 2.668 123.789 121.223 -0.169 0.000 2.765 83 L HA 1.051 5.379 4.340 -0.020 0.000 0.263 83 L C -1.267 175.592 176.870 -0.018 0.000 1.068 83 L CA -0.868 53.935 54.840 -0.062 0.000 0.903 83 L CB 1.730 43.777 42.059 -0.019 0.000 1.512 83 L HN 0.522 nan 8.230 nan 0.000 0.404 84 A N 0.567 123.389 122.820 0.004 0.000 2.319 84 A HA 0.792 5.099 4.320 -0.020 0.000 0.310 84 A C -0.508 177.098 177.584 0.036 0.000 1.152 84 A CA -0.283 51.765 52.037 0.018 0.000 0.783 84 A CB 1.223 20.218 19.000 -0.008 0.000 1.184 84 A HN 0.878 nan 8.150 nan 0.000 0.474 85 S N 1.499 117.240 115.700 0.070 0.000 2.525 85 S HA 0.287 4.745 4.470 -0.020 0.000 0.278 85 S C 1.073 175.751 174.600 0.131 0.000 1.234 85 S CA -0.426 57.827 58.200 0.088 0.000 1.058 85 S CB 0.937 64.191 63.200 0.089 0.000 0.983 85 S HN 0.679 nan 8.310 nan 0.000 0.495 86 K N 1.498 121.957 120.400 0.097 0.000 2.148 86 K HA 0.002 4.310 4.320 -0.020 0.000 0.204 86 K C 0.569 177.274 176.600 0.175 0.000 1.050 86 K CA 1.131 57.483 56.287 0.109 0.000 0.942 86 K CB -0.175 32.364 32.500 0.064 0.000 0.724 86 K HN 0.831 nan 8.250 nan 0.000 0.446 87 C N -2.115 117.261 119.300 0.126 0.000 2.848 87 C HA 0.657 5.105 4.460 -0.020 0.000 0.317 87 C C 0.053 175.003 174.990 -0.067 0.000 1.260 87 C CA -1.659 57.392 59.018 0.055 0.000 1.656 87 C CB 1.119 28.871 27.740 0.020 0.000 2.174 87 C HN -0.135 nan 8.230 nan 0.000 0.479 88 V N 2.731 122.485 119.914 -0.267 0.000 2.488 88 V HA 0.585 4.693 4.120 -0.020 0.000 0.277 88 V C 0.903 176.910 176.094 -0.145 0.000 1.046 88 V CA 0.667 62.731 62.300 -0.394 0.000 0.986 88 V CB 0.541 31.994 31.823 -0.616 0.000 0.989 88 V HN 1.218 nan 8.190 nan 0.000 0.475 89 T N -0.106 114.381 114.554 -0.113 0.000 2.858 89 T HA 0.338 4.676 4.350 -0.020 0.000 0.285 89 T C 0.719 175.466 174.700 0.078 0.000 1.052 89 T CA -0.083 62.014 62.100 -0.004 0.000 1.009 89 T CB 1.751 70.613 68.868 -0.009 0.000 1.241 89 T HN 0.600 nan 8.240 nan 0.000 0.542 90 D N -0.377 120.063 120.400 0.067 0.000 2.351 90 D HA -0.092 4.535 4.640 -0.020 0.000 0.216 90 D C 1.090 177.381 176.300 -0.014 0.000 0.968 90 D CA 0.880 54.918 54.000 0.064 0.000 0.899 90 D CB -0.294 40.474 40.800 -0.053 0.000 0.907 90 D HN 0.812 nan 8.370 nan 0.000 0.514 91 E N -0.928 119.240 120.200 -0.055 0.000 2.479 91 E HA 0.096 4.434 4.350 -0.020 0.000 0.193 91 E C 0.561 177.026 176.600 -0.224 0.000 1.049 91 E CA -0.104 56.239 56.400 -0.096 0.000 0.870 91 E CB 0.228 29.963 29.700 0.058 0.000 0.944 91 E HN 0.301 nan 8.360 nan 0.000 0.492 92 C N 0.687 119.788 119.300 -0.332 0.000 2.780 92 C HA 0.294 4.742 4.460 -0.020 0.000 0.287 92 C C 0.026 174.502 174.990 -0.857 0.000 1.288 92 C CA -0.590 58.139 59.018 -0.483 0.000 1.713 92 C CB -1.413 26.029 27.740 -0.497 0.000 1.955 92 C HN 0.116 nan 8.230 nan 0.000 0.613 93 F N 0.509 120.095 119.950 -0.607 0.000 2.458 93 F HA 0.645 5.160 4.527 -0.020 0.000 0.336 93 F C -0.152 175.093 175.800 -0.925 0.000 1.114 93 F CA -0.819 56.856 58.000 -0.542 0.000 0.987 93 F CB 0.740 39.502 39.000 -0.396 0.000 1.130 93 F HN -0.021 nan 8.300 nan 0.000 0.458 94 F N 2.075 122.024 119.950 -0.003 0.000 2.551 94 F HA 0.513 5.028 4.527 -0.019 0.000 0.316 94 F C -0.779 175.003 175.800 -0.030 0.000 1.089 94 F CA -1.139 56.854 58.000 -0.012 0.000 0.915 94 F CB 1.331 40.428 39.000 0.162 0.000 1.186 94 F HN 0.143 nan 8.300 nan 0.000 0.456 95 F N 1.471 121.586 119.950 0.274 0.000 2.444 95 F HA 0.219 4.734 4.527 -0.020 0.000 0.360 95 F C 0.511 176.398 175.800 0.145 0.000 1.106 95 F CA -0.622 57.474 58.000 0.159 0.000 1.170 95 F CB 0.622 39.667 39.000 0.076 0.000 1.113 95 F HN 0.415 nan 8.300 nan 0.000 0.521 96 E N 5.058 125.420 120.200 0.270 0.000 2.115 96 E HA 0.309 4.646 4.350 -0.020 0.000 0.282 96 E C -0.588 176.020 176.600 0.013 0.000 0.987 96 E CA -0.639 55.767 56.400 0.010 0.000 0.797 96 E CB 0.762 30.519 29.700 0.095 0.000 1.086 96 E HN 0.605 nan 8.360 nan 0.000 0.397 97 R N 5.054 125.515 120.500 -0.066 0.000 2.686 97 R HA 0.349 4.677 4.340 -0.020 0.000 0.286 97 R C -1.129 175.167 176.300 -0.006 0.000 0.969 97 R CA -0.752 55.353 56.100 0.010 0.000 0.898 97 R CB 1.229 31.570 30.300 0.068 0.000 1.183 97 R HN 0.558 nan 8.270 nan 0.000 0.456 98 L N 5.063 126.301 121.223 0.025 0.000 2.282 98 L HA 0.243 4.571 4.340 -0.020 0.000 0.287 98 L C -0.104 176.797 176.870 0.052 0.000 1.075 98 L CA -0.341 54.522 54.840 0.038 0.000 0.839 98 L CB 0.828 42.908 42.059 0.035 0.000 1.219 98 L HN 0.670 nan 8.230 nan 0.000 0.434 99 E N 2.039 122.282 120.200 0.073 0.000 2.397 99 E HA 0.076 4.414 4.350 -0.020 0.000 0.254 99 E C 1.115 177.757 176.600 0.071 0.000 1.231 99 E CA -0.142 56.302 56.400 0.073 0.000 0.954 99 E CB 0.837 30.588 29.700 0.084 0.000 1.024 99 E HN 0.516 nan 8.360 nan 0.000 0.481 100 S N 1.139 116.875 115.700 0.060 0.000 2.387 100 S HA -0.218 4.240 4.470 -0.020 0.000 0.230 100 S C 1.251 175.892 174.600 0.067 0.000 1.035 100 S CA 1.775 60.006 58.200 0.052 0.000 1.014 100 S CB -0.304 62.920 63.200 0.041 0.000 0.836 100 S HN 0.510 nan 8.310 nan 0.000 0.466 101 N N 0.923 119.685 118.700 0.103 0.000 2.461 101 N HA 0.045 4.773 4.740 -0.020 0.000 0.188 101 N C 0.002 175.622 175.510 0.183 0.000 1.134 101 N CA 0.312 53.457 53.050 0.158 0.000 0.878 101 N CB -1.031 37.572 38.487 0.195 0.000 0.972 101 N HN 0.512 nan 8.380 nan 0.000 0.456 102 N N -1.990 116.772 118.700 0.104 0.000 2.829 102 N HA -0.210 4.518 4.740 -0.020 0.000 0.250 102 N C -1.376 174.079 175.510 -0.091 0.000 1.090 102 N CA 0.291 53.342 53.050 0.002 0.000 0.781 102 N CB -1.102 37.357 38.487 -0.047 0.000 1.124 102 N HN 0.303 nan 8.380 nan 0.000 0.559 103 Y N 0.587 120.920 120.300 0.054 0.000 2.457 103 Y HA 0.424 4.961 4.550 -0.020 0.000 0.333 103 Y C 0.767 176.717 175.900 0.085 0.000 1.119 103 Y CA -0.612 57.538 58.100 0.084 0.000 1.143 103 Y CB 0.921 39.420 38.460 0.065 0.000 1.230 103 Y HN -0.035 nan 8.280 nan 0.000 0.469 104 N N 0.683 119.551 118.700 0.280 0.000 2.492 104 N HA 0.387 5.114 4.740 -0.020 0.000 0.289 104 N C -0.838 174.769 175.510 0.163 0.000 1.133 104 N CA -0.229 52.897 53.050 0.128 0.000 0.961 104 N CB 1.817 40.349 38.487 0.075 0.000 1.186 104 N HN 0.676 nan 8.380 nan 0.000 0.493 105 T N -1.254 113.271 114.554 -0.048 0.000 2.893 105 T HA 0.574 4.912 4.350 -0.020 0.000 0.291 105 T C -1.128 173.452 174.700 -0.201 0.000 1.028 105 T CA -0.629 61.542 62.100 0.120 0.000 0.995 105 T CB 0.858 69.863 68.868 0.229 0.000 1.051 105 T HN 0.303 nan 8.240 nan 0.000 0.470 106 Y N 0.634 121.187 120.300 0.421 0.000 2.363 106 Y HA 0.571 5.109 4.550 -0.020 0.000 0.325 106 Y C 0.394 176.529 175.900 0.391 0.000 0.984 106 Y CA -0.978 57.294 58.100 0.287 0.000 1.248 106 Y CB 1.666 40.093 38.460 -0.055 0.000 1.116 106 Y HN 0.653 nan 8.280 nan 0.000 0.470 107 R N 1.931 122.690 120.500 0.432 0.000 2.387 107 R HA 0.478 4.806 4.340 -0.020 0.000 0.314 107 R C -0.195 176.318 176.300 0.355 0.000 0.958 107 R CA -0.566 55.635 56.100 0.168 0.000 0.846 107 R CB 1.248 31.455 30.300 -0.156 0.000 1.147 107 R HN 0.646 nan 8.270 nan 0.000 0.447 108 S N 2.717 118.607 115.700 0.316 0.000 2.544 108 S HA -0.040 4.418 4.470 -0.020 0.000 0.290 108 S C 1.244 175.778 174.600 -0.110 0.000 1.276 108 S CA 0.069 58.299 58.200 0.050 0.000 1.075 108 S CB 0.650 63.972 63.200 0.204 0.000 0.849 108 S HN 0.794 nan 8.310 nan 0.000 0.494 109 R N 3.805 124.061 120.500 -0.406 0.000 2.115 109 R HA 0.004 4.332 4.340 -0.020 0.000 0.226 109 R C 2.179 178.313 176.300 -0.276 0.000 1.100 109 R CA 1.497 57.316 56.100 -0.467 0.000 0.980 109 R CB -0.117 29.737 30.300 -0.743 0.000 0.875 109 R HN 0.735 nan 8.270 nan 0.000 0.445 110 K N -0.746 119.412 120.400 -0.403 0.000 2.067 110 K HA -0.050 4.257 4.320 -0.020 0.000 0.203 110 K C -0.226 175.935 176.600 -0.732 0.000 1.048 110 K CA 0.764 56.680 56.287 -0.618 0.000 0.954 110 K CB 0.282 32.229 32.500 -0.921 0.000 0.737 110 K HN 0.102 nan 8.250 nan 0.000 0.444 111 Y N 1.322 121.501 120.300 -0.202 0.000 2.921 111 Y HA 0.104 4.642 4.550 -0.021 0.000 0.346 111 Y C 1.047 176.745 175.900 -0.336 0.000 1.182 111 Y CA -0.567 57.283 58.100 -0.415 0.000 1.319 111 Y CB 0.283 38.429 38.460 -0.523 0.000 1.403 111 Y HN 0.116 nan 8.280 nan 0.000 0.554 112 T N -3.825 110.629 114.554 -0.167 0.000 2.896 112 T HA -0.216 4.122 4.350 -0.020 0.000 0.270 112 T C 1.705 176.349 174.700 -0.093 0.000 1.104 112 T CA 1.958 64.017 62.100 -0.068 0.000 1.115 112 T CB -0.066 68.786 68.868 -0.026 0.000 0.843 112 T HN 0.412 nan 8.240 nan 0.000 0.523 113 S N -0.630 114.965 115.700 -0.175 0.000 2.517 113 S HA 0.252 4.710 4.470 -0.020 0.000 0.214 113 S C -0.327 174.408 174.600 0.226 0.000 0.991 113 S CA -0.669 57.521 58.200 -0.016 0.000 0.906 113 S CB 0.030 63.233 63.200 0.006 0.000 0.789 113 S HN 0.581 nan 8.310 nan 0.000 0.513 114 W N 1.215 122.534 121.300 0.032 0.000 2.469 114 W HA 0.554 5.202 4.660 -0.021 0.000 0.320 114 W C -0.671 175.855 176.519 0.011 0.000 1.086 114 W CA -1.833 55.568 57.345 0.093 0.000 1.211 114 W CB -0.329 29.224 29.460 0.156 0.000 1.298 114 W HN 0.020 nan 8.180 nan 0.000 0.525 115 Y N 0.162 120.727 120.300 0.443 0.000 2.487 115 Y HA 0.445 4.982 4.550 -0.021 0.000 0.337 115 Y C 0.429 176.510 175.900 0.302 0.000 1.076 115 Y CA -1.240 57.079 58.100 0.364 0.000 1.115 115 Y CB 1.082 39.719 38.460 0.295 0.000 1.235 115 Y HN -0.059 nan 8.280 nan 0.000 0.468 116 V N 2.526 122.701 119.914 0.435 0.000 2.637 116 V HA 0.601 4.708 4.120 -0.020 0.000 0.296 116 V C 0.065 176.409 176.094 0.416 0.000 1.046 116 V CA 0.025 62.464 62.300 0.232 0.000 1.066 116 V CB 0.346 32.114 31.823 -0.092 0.000 0.968 116 V HN 0.846 nan 8.190 nan 0.000 0.483 117 A N 5.506 128.535 122.820 0.349 0.000 2.604 117 A HA 0.836 5.144 4.320 -0.020 0.000 0.295 117 A C -1.470 176.270 177.584 0.260 0.000 1.067 117 A CA -0.585 51.655 52.037 0.337 0.000 0.683 117 A CB 1.376 20.503 19.000 0.212 0.000 1.281 117 A HN 0.660 nan 8.150 nan 0.000 0.407 118 L N 1.478 122.789 121.223 0.147 0.000 2.362 118 L HA 0.507 4.834 4.340 -0.020 0.000 0.271 118 L C -0.027 176.815 176.870 -0.047 0.000 1.002 118 L CA -0.831 54.042 54.840 0.055 0.000 0.818 118 L CB 2.294 44.387 42.059 0.056 0.000 1.298 118 L HN 0.761 nan 8.230 nan 0.000 0.420 119 K N 1.580 121.923 120.400 -0.096 0.000 2.090 119 K HA 0.264 4.572 4.320 -0.020 0.000 0.250 119 K C 0.591 177.120 176.600 -0.119 0.000 1.004 119 K CA -0.866 55.356 56.287 -0.108 0.000 0.919 119 K CB 1.017 33.443 32.500 -0.124 0.000 1.045 119 K HN 0.454 nan 8.250 nan 0.000 0.471 120 R N 0.557 121.029 120.500 -0.046 0.000 2.339 120 R HA -0.079 4.249 4.340 -0.020 0.000 0.199 120 R C 1.204 177.571 176.300 0.111 0.000 1.018 120 R CA 1.300 57.441 56.100 0.069 0.000 1.036 120 R CB -1.331 28.991 30.300 0.036 0.000 0.899 120 R HN 0.720 nan 8.270 nan 0.000 0.473 121 T N -2.012 112.488 114.554 -0.090 0.000 3.051 121 T HA 0.220 4.558 4.350 -0.020 0.000 0.255 121 T C 1.251 175.686 174.700 -0.441 0.000 1.085 121 T CA 1.167 63.181 62.100 -0.144 0.000 1.109 121 T CB -0.181 68.601 68.868 -0.143 0.000 0.921 121 T HN 0.506 nan 8.240 nan 0.000 0.488 122 G N 0.465 108.685 108.800 -0.966 0.000 2.195 122 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.224 122 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.224 122 G C -0.085 174.473 174.900 -0.570 0.000 0.990 122 G CA 0.037 44.288 45.100 -1.415 0.000 0.639 122 G HN 0.639 nan 8.290 nan 0.000 0.514 123 Q N 0.093 119.671 119.800 -0.369 0.000 2.214 123 Q HA 0.582 4.910 4.340 -0.020 0.000 0.251 123 Q C 0.393 176.284 176.000 -0.182 0.000 0.936 123 Q CA -0.981 54.679 55.803 -0.239 0.000 0.894 123 Q CB 0.914 29.497 28.738 -0.259 0.000 1.252 123 Q HN 0.622 nan 8.270 nan 0.000 0.448 124 Y N -0.439 119.811 120.300 -0.084 0.000 2.357 124 Y HA 0.348 4.885 4.550 -0.021 0.000 0.340 124 Y C -0.124 175.747 175.900 -0.048 0.000 1.260 124 Y CA -0.503 57.571 58.100 -0.043 0.000 1.425 124 Y CB 0.519 38.973 38.460 -0.009 0.000 1.326 124 Y HN 0.379 nan 8.280 nan 0.000 0.580 125 K N 3.899 124.422 120.400 0.204 0.000 2.185 125 K HA 0.381 4.689 4.320 -0.020 0.000 0.269 125 K C -0.843 175.890 176.600 0.223 0.000 0.987 125 K CA -0.692 55.647 56.287 0.086 0.000 0.865 125 K CB 0.674 33.204 32.500 0.051 0.000 1.090 125 K HN 0.901 nan 8.250 nan 0.000 0.450 126 L N 3.731 125.004 121.223 0.083 0.000 2.578 126 L HA -0.070 4.258 4.340 -0.020 0.000 0.279 126 L C 1.732 178.538 176.870 -0.107 0.000 1.227 126 L CA 0.251 55.113 54.840 0.036 0.000 0.900 126 L CB 0.565 42.572 42.059 -0.086 0.000 1.144 126 L HN 1.054 nan 8.230 nan 0.000 0.496 127 G N 1.509 110.188 108.800 -0.201 0.000 2.469 127 G HA2 -0.319 3.629 3.960 -0.020 0.000 0.219 127 G HA3 -0.319 3.629 3.960 -0.020 0.000 0.219 127 G C 1.519 175.907 174.900 -0.852 0.000 1.150 127 G CA 0.998 45.908 45.100 -0.316 0.000 0.763 127 G HN 0.762 nan 8.290 nan 0.000 0.561 128 S N -0.015 114.910 115.700 -1.291 0.000 2.547 128 S HA 0.062 4.520 4.470 -0.020 0.000 0.235 128 S C 1.698 176.099 174.600 -0.333 0.000 0.980 128 S CA 1.068 58.619 58.200 -1.081 0.000 0.941 128 S CB -0.014 62.709 63.200 -0.795 0.000 0.763 128 S HN 0.515 nan 8.310 nan 0.000 0.532 129 K N 1.544 121.807 120.400 -0.228 0.000 2.358 129 K HA 0.120 4.428 4.320 -0.020 0.000 0.200 129 K C 0.594 177.197 176.600 0.004 0.000 1.030 129 K CA 0.351 56.594 56.287 -0.073 0.000 1.097 129 K CB 0.634 33.091 32.500 -0.071 0.000 0.862 129 K HN 0.587 nan 8.250 nan 0.000 0.534 130 T N -1.212 113.373 114.554 0.051 0.000 2.881 130 T HA 0.676 5.013 4.350 -0.020 0.000 0.278 130 T C 0.474 175.314 174.700 0.233 0.000 0.982 130 T CA -0.530 61.663 62.100 0.155 0.000 0.989 130 T CB 1.923 70.952 68.868 0.268 0.000 1.058 130 T HN 0.178 nan 8.240 nan 0.000 0.529 131 G N 0.431 109.342 108.800 0.185 0.000 2.355 131 G HA2 0.522 4.470 3.960 -0.020 0.000 0.296 131 G HA3 0.522 4.470 3.960 -0.020 0.000 0.296 131 G C -3.469 171.415 174.900 -0.027 0.000 1.507 131 G CA -1.172 44.038 45.100 0.183 0.000 0.823 131 G HN 0.670 nan 8.290 nan 0.000 0.569 132 P HA 0.367 nan 4.420 nan 0.000 0.265 132 P C 1.096 178.363 177.300 -0.055 0.000 1.193 132 P CA 1.686 64.737 63.100 -0.082 0.000 0.765 132 P CB 1.121 32.834 31.700 0.020 0.000 0.823 133 G N 1.525 110.275 108.800 -0.083 0.000 2.232 133 G HA2 -0.196 3.752 3.960 -0.020 0.000 0.226 133 G HA3 -0.196 3.752 3.960 -0.020 0.000 0.226 133 G C 0.019 174.871 174.900 -0.080 0.000 0.996 133 G CA -0.411 44.652 45.100 -0.062 0.000 0.626 133 G HN 0.580 nan 8.290 nan 0.000 0.509 134 Q N 0.215 119.956 119.800 -0.099 0.000 2.293 134 Q HA 0.530 4.858 4.340 -0.020 0.000 0.251 134 Q C 1.021 176.936 176.000 -0.141 0.000 0.930 134 Q CA -0.165 55.577 55.803 -0.100 0.000 0.893 134 Q CB 1.328 30.018 28.738 -0.079 0.000 1.215 134 Q HN 0.298 nan 8.270 nan 0.000 0.425 135 K N 1.226 121.540 120.400 -0.143 0.000 2.217 135 K HA -0.081 4.227 4.320 -0.020 0.000 0.202 135 K C 1.762 178.227 176.600 -0.226 0.000 1.051 135 K CA 0.933 57.102 56.287 -0.196 0.000 0.952 135 K CB 0.049 32.442 32.500 -0.177 0.000 0.736 135 K HN 0.699 nan 8.250 nan 0.000 0.453 136 A N 1.503 124.222 122.820 -0.168 0.000 2.024 136 A HA -0.137 4.171 4.320 -0.020 0.000 0.220 136 A C 1.964 179.447 177.584 -0.168 0.000 1.164 136 A CA 1.339 53.282 52.037 -0.157 0.000 0.643 136 A CB -0.710 18.248 19.000 -0.070 0.000 0.806 136 A HN 0.519 nan 8.150 nan 0.000 0.451 137 I N -3.341 117.150 120.570 -0.131 0.000 3.793 137 I HA 0.308 4.466 4.170 -0.020 0.000 0.315 137 I C -0.176 175.946 176.117 0.008 0.000 1.275 137 I CA -0.162 61.139 61.300 0.001 0.000 1.214 137 I CB -0.015 37.886 38.000 -0.165 0.000 1.018 137 I HN -0.011 nan 8.210 nan 0.000 0.439 138 L N 2.202 123.292 121.223 -0.222 0.000 2.281 138 L HA 0.447 4.774 4.340 -0.020 0.000 0.285 138 L C -1.022 175.715 176.870 -0.221 0.000 1.074 138 L CA -0.126 54.632 54.840 -0.137 0.000 0.817 138 L CB 0.707 42.567 42.059 -0.332 0.000 1.168 138 L HN 0.045 nan 8.230 nan 0.000 0.434 139 F N 3.411 123.565 119.950 0.340 0.000 2.588 139 F HA 0.519 5.033 4.527 -0.022 0.000 0.314 139 F C -0.464 175.605 175.800 0.449 0.000 1.069 139 F CA -0.738 57.498 58.000 0.392 0.000 0.931 139 F CB 2.042 41.267 39.000 0.375 0.000 1.260 139 F HN 0.147 nan 8.300 nan 0.000 0.465 140 L N 4.962 126.546 121.223 0.601 0.000 2.353 140 L HA 0.570 4.898 4.340 -0.020 0.000 0.270 140 L C -2.591 174.482 176.870 0.339 0.000 1.003 140 L CA -2.158 52.880 54.840 0.331 0.000 0.862 140 L CB 1.245 43.427 42.059 0.205 0.000 1.221 140 L HN 0.182 nan 8.230 nan 0.000 0.430 141 P HA 0.281 nan 4.420 nan 0.000 0.276 141 P C -0.874 176.519 177.300 0.155 0.000 1.253 141 P CA 0.129 63.361 63.100 0.220 0.000 0.766 141 P CB 0.642 32.458 31.700 0.194 0.000 0.845 142 M N 1.165 120.862 119.600 0.161 0.000 2.716 142 M HA 0.374 4.842 4.480 -0.020 0.000 0.307 142 M C 0.435 176.772 176.300 0.061 0.000 1.223 142 M CA -0.786 54.578 55.300 0.107 0.000 0.871 142 M CB 1.950 34.636 32.600 0.142 0.000 1.739 142 M HN 0.202 nan 8.290 nan 0.000 0.475 143 S N 0.824 116.542 115.700 0.030 0.000 2.572 143 S HA 0.479 4.936 4.470 -0.020 0.000 0.279 143 S C 0.215 174.803 174.600 -0.019 0.000 1.341 143 S CA -0.762 57.441 58.200 0.005 0.000 1.043 143 S CB 0.801 64.001 63.200 0.000 0.000 0.887 143 S HN 0.748 nan 8.310 nan 0.000 0.516 144 A N 2.110 124.909 122.820 -0.034 0.000 3.215 144 A HA 0.387 4.695 4.320 -0.020 0.000 0.269 144 A C 0.668 178.215 177.584 -0.061 0.000 1.517 144 A CA -0.565 51.432 52.037 -0.066 0.000 1.221 144 A CB -0.452 18.505 19.000 -0.072 0.000 1.160 144 A HN 0.590 nan 8.150 nan 0.000 0.620 145 K N 1.395 121.763 120.400 -0.053 0.000 2.758 145 K HA 0.181 4.489 4.320 -0.020 0.000 0.208 145 K C 0.469 177.041 176.600 -0.047 0.000 1.091 145 K CA 0.636 56.897 56.287 -0.044 0.000 1.059 145 K CB -0.648 31.835 32.500 -0.029 0.000 0.801 145 K HN 0.930 nan 8.250 nan 0.000 0.470 146 S N 0.000 115.659 115.700 -0.069 0.000 2.498 146 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 146 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 146 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517