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 2hfo_1_C DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAIXXXX DATA SEQUENCE XSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY E 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.341 176.300 0.068 0.000 1.140 4 M CA 0.000 55.320 55.300 0.034 0.000 0.988 4 M CB 0.000 32.617 32.600 0.028 0.000 1.302 5 S N 1.774 117.539 115.700 0.109 0.000 2.562 5 S HA 0.456 4.927 4.470 0.000 0.000 0.281 5 S C -0.200 174.546 174.600 0.244 0.000 1.333 5 S CA -0.462 57.846 58.200 0.179 0.000 1.052 5 S CB 0.673 64.034 63.200 0.268 0.000 0.884 5 S HN 0.408 nan 8.310 nan 0.000 0.506 6 L N 5.779 127.106 121.223 0.174 0.000 2.410 6 L HA 0.428 4.768 4.340 0.000 0.000 0.273 6 L C -1.200 175.784 176.870 0.190 0.000 1.144 6 L CA 0.574 55.510 54.840 0.161 0.000 0.863 6 L CB -0.228 41.883 42.059 0.085 0.000 1.140 6 L HN 0.712 nan 8.230 nan 0.000 0.463 7 Y N 4.261 124.585 120.300 0.039 0.000 2.581 7 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 7 Y C -0.317 175.612 175.900 0.048 0.000 1.036 7 Y CA -0.838 57.284 58.100 0.037 0.000 1.042 7 Y CB 1.656 40.135 38.460 0.031 0.000 1.289 7 Y HN 0.556 nan 8.280 nan 0.000 0.471 8 R N 2.880 123.472 120.500 0.152 0.000 2.621 8 R HA 0.746 5.086 4.340 0.000 0.000 0.292 8 R C -2.310 174.067 176.300 0.129 0.000 0.969 8 R CA -0.766 55.411 56.100 0.128 0.000 0.887 8 R CB 1.539 31.890 30.300 0.084 0.000 1.180 8 R HN 0.790 nan 8.270 nan 0.000 0.450 9 L N 5.795 127.083 121.223 0.108 0.000 2.385 9 L HA 0.599 4.939 4.340 0.000 0.000 0.273 9 L C -1.393 175.519 176.870 0.071 0.000 0.990 9 L CA -0.669 54.208 54.840 0.061 0.000 0.821 9 L CB 1.709 43.768 42.059 -0.000 0.000 1.279 9 L HN 0.642 nan 8.230 nan 0.000 0.412 10 I N 5.118 125.718 120.570 0.049 0.000 2.433 10 I HA 0.426 4.596 4.170 0.000 0.000 0.292 10 I C -1.206 174.961 176.117 0.084 0.000 1.001 10 I CA -0.748 60.575 61.300 0.039 0.000 1.119 10 I CB 1.651 39.662 38.000 0.017 0.000 1.289 10 I HN 0.582 nan 8.210 nan 0.000 0.438 11 Y N 3.838 124.148 120.300 0.016 0.000 2.588 11 Y HA 0.773 5.324 4.550 0.000 0.000 0.343 11 Y C -0.694 175.268 175.900 0.103 0.000 1.065 11 Y CA -1.038 57.088 58.100 0.042 0.000 1.038 11 Y CB 1.466 39.968 38.460 0.072 0.000 1.297 11 Y HN 0.541 nan 8.280 nan 0.000 0.467 12 S N 1.340 117.140 115.700 0.167 0.000 2.638 12 S HA 0.952 5.422 4.470 0.000 0.000 0.302 12 S C -0.755 174.029 174.600 0.307 0.000 1.096 12 S CA -0.026 58.248 58.200 0.124 0.000 0.953 12 S CB 1.601 64.836 63.200 0.058 0.000 1.107 12 S HN 1.604 nan 8.310 nan 0.000 0.503 13 S N 0.447 116.329 115.700 0.302 0.000 2.643 13 S HA 0.562 5.032 4.470 0.000 0.000 0.270 13 S C -2.023 172.717 174.600 0.233 0.000 1.166 13 S CA -1.012 57.339 58.200 0.252 0.000 0.815 13 S CB 1.318 64.704 63.200 0.309 0.000 1.139 13 S HN 0.689 nan 8.310 nan 0.000 0.472 14 Q N 1.070 120.896 119.800 0.043 0.000 2.347 14 Q HA 0.477 4.817 4.340 0.000 0.000 0.262 14 Q C 0.415 176.491 176.000 0.126 0.000 0.980 14 Q CA -0.273 55.512 55.803 -0.029 0.000 0.867 14 Q CB 1.235 29.787 28.738 -0.311 0.000 1.242 14 Q HN 0.976 nan 8.270 nan 0.000 0.453 15 G N 2.505 111.503 108.800 0.330 0.000 2.491 15 G HA2 0.303 4.263 3.960 0.000 0.000 0.238 15 G HA3 0.303 4.263 3.960 0.000 0.000 0.238 15 G C 0.513 175.577 174.900 0.273 0.000 1.277 15 G CA -0.561 44.814 45.100 0.457 0.000 0.851 15 G HN 0.713 nan 8.290 nan 0.000 0.573 16 I N 0.550 121.295 120.570 0.290 0.000 2.872 16 I HA 0.156 4.326 4.170 0.000 0.000 0.291 16 I C -1.643 174.576 176.117 0.171 0.000 1.216 16 I CA -1.497 59.945 61.300 0.237 0.000 1.424 16 I CB 0.649 38.765 38.000 0.193 0.000 1.351 16 I HN 0.199 nan 8.210 nan 0.000 0.592 17 P HA -0.076 nan 4.420 nan 0.000 0.223 17 P C 0.227 177.578 177.300 0.084 0.000 1.144 17 P CA 1.325 64.487 63.100 0.103 0.000 0.783 17 P CB -0.145 31.605 31.700 0.083 0.000 0.771 18 N N -1.302 117.448 118.700 0.082 0.000 2.280 18 N HA 0.044 4.785 4.740 0.000 0.000 0.192 18 N C 0.212 175.755 175.510 0.054 0.000 1.109 18 N CA -0.096 52.990 53.050 0.060 0.000 0.855 18 N CB -0.248 38.270 38.487 0.051 0.000 0.974 18 N HN 0.075 nan 8.380 nan 0.000 0.482 19 L N 2.211 123.473 121.223 0.064 0.000 2.700 19 L HA 0.010 4.350 4.340 0.000 0.000 0.272 19 L C 0.715 177.589 176.870 0.007 0.000 1.176 19 L CA 0.743 55.600 54.840 0.027 0.000 0.961 19 L CB -0.596 41.458 42.059 -0.008 0.000 1.249 19 L HN 0.391 nan 8.230 nan 0.000 0.487 20 Q N 6.390 126.189 119.800 -0.002 0.000 2.204 20 Q HA 0.364 4.705 4.340 0.000 0.000 0.254 20 Q C -1.980 174.010 176.000 -0.017 0.000 0.981 20 Q CA -1.459 54.344 55.803 0.001 0.000 0.897 20 Q CB -0.061 28.682 28.738 0.009 0.000 1.273 20 Q HN 0.518 nan 8.270 nan 0.000 0.464 21 P HA -0.203 nan 4.420 nan 0.000 0.217 21 P C 1.049 178.343 177.300 -0.009 0.000 1.148 21 P CA 1.102 64.198 63.100 -0.006 0.000 0.828 21 P CB 0.485 32.191 31.700 0.010 0.000 0.783 22 Q N -0.559 119.239 119.800 -0.004 0.000 2.224 22 Q HA -0.140 4.201 4.340 0.000 0.000 0.203 22 Q C 1.617 177.612 176.000 -0.009 0.000 0.970 22 Q CA 1.181 56.983 55.803 -0.003 0.000 0.865 22 Q CB -0.634 28.104 28.738 0.001 0.000 0.922 22 Q HN 0.410 nan 8.270 nan 0.000 0.445 23 D N 0.317 120.707 120.400 -0.016 0.000 2.117 23 D HA -0.105 4.535 4.640 0.000 0.000 0.198 23 D C 2.100 178.385 176.300 -0.026 0.000 0.982 23 D CA 0.745 54.733 54.000 -0.020 0.000 0.828 23 D CB 0.010 40.800 40.800 -0.016 0.000 0.967 23 D HN 0.230 nan 8.370 nan 0.000 0.464 24 L N 0.972 122.170 121.223 -0.042 0.000 2.093 24 L HA -0.170 4.170 4.340 0.000 0.000 0.208 24 L C 2.932 179.806 176.870 0.005 0.000 1.085 24 L CA 1.688 56.510 54.840 -0.031 0.000 0.755 24 L CB -0.598 41.411 42.059 -0.083 0.000 0.904 24 L HN 0.018 nan 8.230 nan 0.000 0.435 25 K N 0.422 120.824 120.400 0.003 0.000 2.057 25 K HA -0.182 4.138 4.320 0.000 0.000 0.207 25 K C 1.870 178.479 176.600 0.015 0.000 1.049 25 K CA 2.008 58.304 56.287 0.015 0.000 0.931 25 K CB -2.015 30.492 32.500 0.011 0.000 0.714 25 K HN 0.535 nan 8.250 nan 0.000 0.440 26 D N 1.009 121.409 120.400 0.000 0.000 2.087 26 D HA -0.115 4.525 4.640 0.000 0.000 0.192 26 D C 2.084 178.375 176.300 -0.015 0.000 0.993 26 D CA 1.806 55.800 54.000 -0.010 0.000 0.828 26 D CB -0.426 40.362 40.800 -0.020 0.000 0.968 26 D HN 0.510 nan 8.370 nan 0.000 0.448 27 I N 0.099 120.656 120.570 -0.022 0.000 2.113 27 I HA -0.214 3.956 4.170 0.000 0.000 0.242 27 I C 2.842 178.980 176.117 0.034 0.000 1.064 27 I CA 1.179 62.461 61.300 -0.031 0.000 1.320 27 I CB -0.278 37.693 38.000 -0.049 0.000 1.028 27 I HN 0.292 nan 8.210 nan 0.000 0.406 28 L N 1.205 122.479 121.223 0.085 0.000 1.990 28 L HA -0.294 4.046 4.340 0.000 0.000 0.213 28 L C 2.842 179.786 176.870 0.124 0.000 1.072 28 L CA 2.916 57.852 54.840 0.160 0.000 0.755 28 L CB -1.111 41.018 42.059 0.118 0.000 0.889 28 L HN 0.407 nan 8.230 nan 0.000 0.432 29 E N -0.556 119.679 120.200 0.058 0.000 2.106 29 E HA -0.177 4.173 4.350 0.000 0.000 0.192 29 E C 2.080 178.675 176.600 -0.008 0.000 0.984 29 E CA 1.470 57.889 56.400 0.031 0.000 0.806 29 E CB -0.938 28.773 29.700 0.019 0.000 0.750 29 E HN 0.692 nan 8.360 nan 0.000 0.458 30 S N 0.903 116.583 115.700 -0.032 0.000 2.356 30 S HA -0.197 4.274 4.470 0.000 0.000 0.223 30 S C 2.553 177.075 174.600 -0.129 0.000 1.032 30 S CA 1.923 60.079 58.200 -0.073 0.000 1.005 30 S CB -0.299 62.850 63.200 -0.084 0.000 0.867 30 S HN 0.820 nan 8.310 nan 0.000 0.449 31 S N 1.841 117.439 115.700 -0.169 0.000 2.368 31 S HA -0.131 4.340 4.470 0.000 0.000 0.224 31 S C 1.822 176.168 174.600 -0.424 0.000 1.029 31 S CA 0.871 58.828 58.200 -0.406 0.000 0.988 31 S CB -0.595 62.250 63.200 -0.591 0.000 0.838 31 S HN 0.529 nan 8.310 nan 0.000 0.462 32 Q N 1.126 120.838 119.800 -0.147 0.000 2.224 32 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 32 Q C 2.511 178.484 176.000 -0.045 0.000 0.970 32 Q CA 1.443 57.234 55.803 -0.020 0.000 0.865 32 Q CB -0.250 28.571 28.738 0.138 0.000 0.922 32 Q HN 0.855 nan 8.270 nan 0.000 0.445 33 R N 0.119 120.581 120.500 -0.063 0.000 2.093 33 R HA -0.011 4.330 4.340 0.000 0.000 0.224 33 R C 1.371 177.623 176.300 -0.081 0.000 1.101 33 R CA 1.307 57.374 56.100 -0.055 0.000 0.979 33 R CB -0.016 30.259 30.300 -0.041 0.000 0.877 33 R HN 0.120 nan 8.270 nan 0.000 0.441 34 N N 0.763 119.385 118.700 -0.130 0.000 2.278 34 N HA -0.043 4.698 4.740 0.000 0.000 0.181 34 N C 1.174 176.596 175.510 -0.148 0.000 1.023 34 N CA 0.984 53.955 53.050 -0.132 0.000 0.862 34 N CB -0.451 37.943 38.487 -0.154 0.000 1.003 34 N HN 0.219 nan 8.380 nan 0.000 0.431 35 N N 1.540 120.098 118.700 -0.237 0.000 2.069 35 N HA -0.076 4.664 4.740 0.000 0.000 0.191 35 N C -1.039 174.411 175.510 -0.100 0.000 1.031 35 N CA 1.238 54.150 53.050 -0.230 0.000 0.852 35 N CB -1.566 36.648 38.487 -0.454 0.000 1.018 35 N HN 0.243 nan 8.380 nan 0.000 0.423 36 P HA -0.099 nan 4.420 nan 0.000 0.215 36 P C 0.974 178.269 177.300 -0.008 0.000 1.157 36 P CA 1.812 64.909 63.100 -0.005 0.000 0.874 36 P CB -0.132 31.574 31.700 0.010 0.000 0.790 37 A N -0.938 121.868 122.820 -0.023 0.000 2.121 37 A HA -0.137 4.184 4.320 0.000 0.000 0.218 37 A C 1.832 179.404 177.584 -0.019 0.000 1.154 37 A CA 1.424 53.450 52.037 -0.018 0.000 0.679 37 A CB -0.998 17.987 19.000 -0.024 0.000 0.795 37 A HN 0.153 nan 8.150 nan 0.000 0.458 38 N N -0.939 117.744 118.700 -0.029 0.000 2.236 38 N HA 0.157 4.897 4.740 0.000 0.000 0.196 38 N C 1.007 176.514 175.510 -0.005 0.000 1.114 38 N CA 0.864 53.900 53.050 -0.023 0.000 0.859 38 N CB 0.508 38.971 38.487 -0.042 0.000 0.982 38 N HN 0.544 nan 8.380 nan 0.000 0.493 39 G N 1.151 109.954 108.800 0.005 0.000 2.198 39 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 39 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 39 G C -0.128 174.798 174.900 0.044 0.000 1.025 39 G CA -0.199 44.918 45.100 0.029 0.000 0.769 39 G HN 0.213 nan 8.290 nan 0.000 0.507 40 I N 1.945 122.530 120.570 0.025 0.000 2.342 40 I HA 0.404 4.575 4.170 0.000 0.000 0.291 40 I C 1.115 177.292 176.117 0.100 0.000 1.010 40 I CA 0.268 61.592 61.300 0.040 0.000 1.308 40 I CB 0.715 38.696 38.000 -0.033 0.000 1.400 40 I HN 0.330 nan 8.210 nan 0.000 0.488 41 T N 2.017 116.668 114.554 0.162 0.000 2.927 41 T HA 0.957 5.307 4.350 0.000 0.000 0.286 41 T C 0.107 174.957 174.700 0.249 0.000 1.040 41 T CA -0.356 61.894 62.100 0.251 0.000 1.010 41 T CB 2.688 71.697 68.868 0.234 0.000 1.177 41 T HN 0.961 nan 8.240 nan 0.000 0.546 42 G N -0.287 108.629 108.800 0.193 0.000 2.334 42 G HA2 0.413 4.374 3.960 0.000 0.000 0.249 42 G HA3 0.413 4.374 3.960 0.000 0.000 0.249 42 G C -2.255 172.354 174.900 -0.484 0.000 1.327 42 G CA -0.272 44.670 45.100 -0.262 0.000 0.979 42 G HN 1.419 nan 8.290 nan 0.000 0.471 43 L N -0.809 120.052 121.223 -0.603 0.000 2.549 43 L HA 0.862 5.202 4.340 0.000 0.000 0.259 43 L C -1.849 174.770 176.870 -0.418 0.000 0.934 43 L CA -0.742 53.687 54.840 -0.685 0.000 0.865 43 L CB 1.957 43.684 42.059 -0.554 0.000 1.352 43 L HN 1.133 nan 8.230 nan 0.000 0.410 44 L N 5.367 126.328 121.223 -0.437 0.000 2.305 44 L HA 0.694 5.034 4.340 0.000 0.000 0.284 44 L C -1.036 175.803 176.870 -0.052 0.000 1.013 44 L CA -0.087 54.703 54.840 -0.084 0.000 0.819 44 L CB 1.234 43.380 42.059 0.144 0.000 1.227 44 L HN 0.860 nan 8.230 nan 0.000 0.417 45 C N 5.428 124.752 119.300 0.040 0.000 2.382 45 C HA 0.627 5.087 4.460 0.000 0.000 0.327 45 C C -1.076 174.016 174.990 0.170 0.000 1.250 45 C CA -0.560 58.500 59.018 0.069 0.000 1.707 45 C CB 0.446 28.250 27.740 0.107 0.000 2.272 45 C HN 0.806 nan 8.230 nan 0.000 0.506 46 Y N 4.715 124.993 120.300 -0.036 0.000 2.338 46 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 46 Y C -0.321 175.486 175.900 -0.155 0.000 0.968 46 Y CA -0.257 57.730 58.100 -0.189 0.000 1.123 46 Y CB 1.523 39.808 38.460 -0.292 0.000 1.165 46 Y HN 0.772 nan 8.280 nan 0.000 0.452 47 S N 3.740 118.996 115.700 -0.740 0.000 2.756 47 S HA 0.627 5.098 4.470 0.000 0.000 0.303 47 S C -0.515 173.595 174.600 -0.816 0.000 1.135 47 S CA -0.808 57.007 58.200 -0.641 0.000 1.066 47 S CB 0.955 64.003 63.200 -0.254 0.000 1.008 47 S HN 0.994 nan 8.310 nan 0.000 0.482 48 K N 3.081 122.956 120.400 -0.876 0.000 2.476 48 K HA 0.187 4.508 4.320 0.000 0.000 0.273 48 K C -1.534 174.866 176.600 -0.334 0.000 1.056 48 K CA 0.087 56.028 56.287 -0.577 0.000 1.150 48 K CB -1.344 31.026 32.500 -0.218 0.000 0.838 48 K HN 0.734 nan 8.250 nan 0.000 0.486 49 P HA 0.314 nan 4.420 nan 0.000 0.269 49 P C -0.436 176.717 177.300 -0.245 0.000 1.478 49 P CA 0.200 63.170 63.100 -0.215 0.000 1.045 49 P CB 0.367 32.035 31.700 -0.053 0.000 1.512 50 A N 0.323 122.925 122.820 -0.363 0.000 2.309 50 A HA 0.592 4.913 4.320 0.000 0.000 0.298 50 A C -0.661 176.771 177.584 -0.253 0.000 1.165 50 A CA -0.387 51.525 52.037 -0.208 0.000 0.821 50 A CB 0.131 19.032 19.000 -0.164 0.000 1.102 50 A HN 0.060 nan 8.150 nan 0.000 0.500 51 F N 1.349 121.373 119.950 0.123 0.000 2.404 51 F HA 0.553 5.081 4.527 0.001 0.000 0.339 51 F C 0.025 175.823 175.800 -0.004 0.000 1.105 51 F CA -0.429 57.659 58.000 0.147 0.000 1.087 51 F CB 1.829 40.963 39.000 0.224 0.000 1.143 51 F HN 0.467 nan 8.300 nan 0.000 0.491 52 L N 3.910 125.218 121.223 0.143 0.000 2.409 52 L HA 0.503 4.844 4.340 0.000 0.000 0.272 52 L C -1.235 175.561 176.870 -0.123 0.000 0.980 52 L CA -0.244 54.569 54.840 -0.045 0.000 0.826 52 L CB 1.864 43.920 42.059 -0.006 0.000 1.268 52 L HN 0.688 nan 8.230 nan 0.000 0.407 53 Q N 3.084 122.655 119.800 -0.382 0.000 2.331 53 Q HA 0.655 4.995 4.340 0.000 0.000 0.272 53 Q C -2.076 173.802 176.000 -0.203 0.000 1.062 53 Q CA -0.704 54.929 55.803 -0.283 0.000 0.806 53 Q CB 2.814 31.381 28.738 -0.284 0.000 1.312 53 Q HN 0.639 nan 8.270 nan 0.000 0.431 54 V N 5.724 125.558 119.914 -0.134 0.000 2.435 54 V HA 0.577 4.697 4.120 0.000 0.000 0.290 54 V C -1.262 174.821 176.094 -0.018 0.000 1.030 54 V CA -0.494 61.747 62.300 -0.099 0.000 0.881 54 V CB 1.256 32.968 31.823 -0.187 0.000 0.983 54 V HN 0.775 nan 8.190 nan 0.000 0.445 55 L N 6.448 127.721 121.223 0.082 0.000 2.341 55 L HA 0.680 5.020 4.340 0.000 0.000 0.278 55 L C -0.265 176.672 176.870 0.112 0.000 1.005 55 L CA -0.418 54.495 54.840 0.123 0.000 0.818 55 L CB 1.881 44.034 42.059 0.157 0.000 1.259 55 L HN 0.613 nan 8.230 nan 0.000 0.418 56 E N 1.497 121.771 120.200 0.124 0.000 2.238 56 E HA 0.822 5.172 4.350 0.000 0.000 0.267 56 E C -0.292 176.386 176.600 0.129 0.000 0.887 56 E CA -0.658 55.828 56.400 0.144 0.000 0.769 56 E CB 2.769 32.577 29.700 0.179 0.000 1.187 56 E HN 0.763 nan 8.360 nan 0.000 0.416 57 G N 1.506 110.385 108.800 0.131 0.000 2.333 57 G HA2 0.016 3.976 3.960 0.000 0.000 0.288 57 G HA3 0.016 3.976 3.960 0.000 0.000 0.288 57 G C -1.363 173.608 174.900 0.118 0.000 1.286 57 G CA -1.018 44.146 45.100 0.106 0.000 0.865 57 G HN 0.489 nan 8.290 nan 0.000 0.506 58 E N -0.645 119.604 120.200 0.082 0.000 2.413 58 E HA 0.278 4.628 4.350 0.000 0.000 0.263 58 E C 1.561 178.182 176.600 0.035 0.000 1.015 58 E CA 0.304 56.747 56.400 0.071 0.000 0.916 58 E CB 0.993 30.716 29.700 0.039 0.000 0.947 58 E HN 0.652 nan 8.360 nan 0.000 0.440 59 C N 4.015 123.307 119.300 -0.014 0.000 2.376 59 C HA -0.287 4.174 4.460 0.000 0.000 0.275 59 C C 2.637 177.524 174.990 -0.172 0.000 1.200 59 C CA 2.208 61.063 59.018 -0.271 0.000 1.756 59 C CB -1.151 26.285 27.740 -0.506 0.000 2.050 59 C HN 0.955 nan 8.230 nan 0.000 0.460 60 E N -0.907 119.234 120.200 -0.099 0.000 2.110 60 E HA -0.244 4.106 4.350 0.000 0.000 0.193 60 E C 1.871 178.451 176.600 -0.033 0.000 0.988 60 E CA 1.669 58.029 56.400 -0.066 0.000 0.804 60 E CB -0.592 29.081 29.700 -0.046 0.000 0.745 60 E HN 0.823 nan 8.360 nan 0.000 0.458 61 Q N -0.155 119.634 119.800 -0.017 0.000 2.096 61 Q HA 0.009 4.350 4.340 0.000 0.000 0.197 61 Q C 2.530 178.539 176.000 0.015 0.000 0.964 61 Q CA 1.335 57.137 55.803 -0.002 0.000 0.838 61 Q CB -0.543 28.197 28.738 0.003 0.000 0.906 61 Q HN 0.492 nan 8.270 nan 0.000 0.444 62 V N 1.890 121.818 119.914 0.023 0.000 2.343 62 V HA -0.267 3.853 4.120 0.000 0.000 0.247 62 V C 1.736 177.879 176.094 0.081 0.000 1.051 62 V CA 1.974 64.305 62.300 0.053 0.000 1.036 62 V CB -0.680 31.182 31.823 0.065 0.000 0.654 62 V HN 0.374 nan 8.190 nan 0.000 0.451 63 N N -0.426 118.312 118.700 0.063 0.000 2.135 63 N HA -0.160 4.580 4.740 0.000 0.000 0.186 63 N C 2.017 177.682 175.510 0.258 0.000 1.027 63 N CA 1.134 54.297 53.050 0.189 0.000 0.849 63 N CB -0.140 38.403 38.487 0.093 0.000 1.002 63 N HN 0.467 nan 8.380 nan 0.000 0.425 64 E N 0.295 120.556 120.200 0.101 0.000 2.058 64 E HA -0.195 4.156 4.350 0.000 0.000 0.194 64 E C 1.336 177.967 176.600 0.053 0.000 0.997 64 E CA 1.344 57.779 56.400 0.058 0.000 0.801 64 E CB -0.009 29.694 29.700 0.004 0.000 0.746 64 E HN 0.329 nan 8.360 nan 0.000 0.450 65 T N 0.011 114.588 114.554 0.038 0.000 2.737 65 T HA -0.170 4.181 4.350 0.000 0.000 0.265 65 T C 1.579 176.276 174.700 -0.005 0.000 1.038 65 T CA 1.438 63.533 62.100 -0.007 0.000 1.144 65 T CB -0.564 68.292 68.868 -0.020 0.000 0.866 65 T HN 0.367 nan 8.240 nan 0.000 0.434 66 Y N 1.343 121.590 120.300 -0.088 0.000 2.145 66 Y HA -0.240 4.311 4.550 0.000 0.000 0.286 66 Y C 2.618 178.353 175.900 -0.275 0.000 1.145 66 Y CA 1.613 59.576 58.100 -0.227 0.000 1.148 66 Y CB -0.238 38.044 38.460 -0.297 0.000 0.981 66 Y HN 0.369 nan 8.280 nan 0.000 0.507 67 H N -0.357 118.583 119.070 -0.217 0.000 2.462 67 H HA -0.085 4.471 4.556 0.000 0.000 0.292 67 H C 2.304 177.472 175.328 -0.266 0.000 1.049 67 H CA 1.353 57.218 56.048 -0.304 0.000 1.334 67 H CB -0.109 29.592 29.762 -0.101 0.000 1.404 67 H HN 0.367 nan 8.280 nan 0.000 0.544 68 R N 1.180 121.626 120.500 -0.090 0.000 2.073 68 R HA -0.099 4.241 4.340 0.000 0.000 0.234 68 R C 2.339 178.540 176.300 -0.166 0.000 1.134 68 R CA 1.197 57.233 56.100 -0.108 0.000 0.952 68 R CB -0.274 29.975 30.300 -0.085 0.000 0.850 68 R HN 0.172 nan 8.270 nan 0.000 0.433 69 I N 0.262 120.691 120.570 -0.235 0.000 2.194 69 I HA -0.290 3.880 4.170 0.000 0.000 0.246 69 I C 2.204 178.211 176.117 -0.183 0.000 1.093 69 I CA 1.102 62.262 61.300 -0.233 0.000 1.355 69 I CB -0.273 37.558 38.000 -0.283 0.000 1.046 69 I HN 0.091 nan 8.210 nan 0.000 0.413 70 V N 0.466 120.114 119.914 -0.444 0.000 2.469 70 V HA -0.314 3.806 4.120 0.000 0.000 0.251 70 V C 2.166 178.151 176.094 -0.182 0.000 1.064 70 V CA 1.878 63.930 62.300 -0.413 0.000 1.066 70 V CB -0.613 30.879 31.823 -0.551 0.000 0.667 70 V HN 0.528 nan 8.190 nan 0.000 0.461 71 Q N -0.909 118.815 119.800 -0.126 0.000 2.444 71 Q HA 0.008 4.349 4.340 0.000 0.000 0.206 71 Q C 0.680 176.667 176.000 -0.022 0.000 0.948 71 Q CA -0.033 55.730 55.803 -0.065 0.000 0.946 71 Q CB 0.080 28.781 28.738 -0.061 0.000 1.027 71 Q HN 0.553 nan 8.270 nan 0.000 0.513 72 D N 0.570 120.979 120.400 0.016 0.000 2.390 72 D HA 0.008 4.648 4.640 0.000 0.000 0.249 72 D C 0.667 177.034 176.300 0.111 0.000 1.144 72 D CA 0.404 54.421 54.000 0.030 0.000 0.880 72 D CB 1.132 41.894 40.800 -0.063 0.000 1.182 72 D HN 0.318 nan 8.370 nan 0.000 0.451 73 E N 3.475 123.709 120.200 0.058 0.000 2.502 73 E HA -0.047 4.303 4.350 0.000 0.000 0.194 73 E C 1.621 178.288 176.600 0.112 0.000 1.062 73 E CA 0.427 56.872 56.400 0.076 0.000 0.867 73 E CB -0.299 29.423 29.700 0.037 0.000 0.888 73 E HN 0.498 nan 8.360 nan 0.000 0.510 74 R N -0.493 120.071 120.500 0.105 0.000 2.317 74 R HA 0.190 4.530 4.340 0.000 0.000 0.208 74 R C 0.396 176.853 176.300 0.261 0.000 0.914 74 R CA 0.586 56.754 56.100 0.113 0.000 1.060 74 R CB -0.104 30.199 30.300 0.004 0.000 1.015 74 R HN 0.841 nan 8.270 nan 0.000 0.498 75 H N -2.248 116.879 119.070 0.095 0.000 3.017 75 H HA 0.394 4.950 4.556 0.000 0.000 0.346 75 H C -1.088 174.326 175.328 0.145 0.000 1.286 75 H CA -1.323 54.810 56.048 0.140 0.000 1.120 75 H CB 1.195 31.023 29.762 0.111 0.000 1.860 75 H HN 0.103 nan 8.280 nan 0.000 0.542 76 H N -1.503 117.578 119.070 0.019 0.000 2.931 76 H HA 0.576 5.132 4.556 0.000 0.000 0.331 76 H C -0.473 174.802 175.328 -0.089 0.000 1.273 76 H CA -0.765 55.228 56.048 -0.092 0.000 1.171 76 H CB 1.221 30.977 29.762 -0.010 0.000 1.898 76 H HN 0.722 nan 8.280 nan 0.000 0.562 77 S N 0.844 116.591 115.700 0.078 0.000 3.628 77 S HA -0.122 4.348 4.470 0.000 0.000 0.373 77 S C -2.444 172.150 174.600 -0.010 0.000 0.968 77 S CA 0.406 58.637 58.200 0.050 0.000 1.215 77 S CB -1.993 61.270 63.200 0.105 0.000 0.912 77 S HN 0.796 nan 8.310 nan 0.000 0.495 78 P HA 0.183 nan 4.420 nan 0.000 0.268 78 P C -0.513 176.851 177.300 0.107 0.000 1.205 78 P CA 0.193 63.310 63.100 0.028 0.000 0.771 78 P CB 0.522 32.170 31.700 -0.088 0.000 0.858 79 Q N 2.849 122.756 119.800 0.179 0.000 2.320 79 Q HA 0.419 4.759 4.340 0.000 0.000 0.268 79 Q C -0.008 176.085 176.000 0.155 0.000 1.023 79 Q CA -0.678 55.204 55.803 0.131 0.000 0.744 79 Q CB 1.757 30.552 28.738 0.096 0.000 1.246 79 Q HN 0.508 nan 8.270 nan 0.000 0.462 80 I N 3.177 123.802 120.570 0.090 0.000 2.533 80 I HA 0.019 4.189 4.170 0.000 0.000 0.284 80 I C 1.371 177.511 176.117 0.039 0.000 1.109 80 I CA 0.270 61.585 61.300 0.026 0.000 1.412 80 I CB 0.558 38.509 38.000 -0.082 0.000 1.396 80 I HN 0.604 nan 8.210 nan 0.000 0.543 81 I N 4.170 124.766 120.570 0.044 0.000 2.927 81 I HA 0.139 4.309 4.170 0.000 0.000 0.268 81 I C 0.848 176.976 176.117 0.019 0.000 1.153 81 I CA 0.619 61.938 61.300 0.031 0.000 1.459 81 I CB 0.322 38.339 38.000 0.028 0.000 1.149 81 I HN 0.629 nan 8.210 nan 0.000 0.443 82 E N -0.491 119.718 120.200 0.014 0.000 2.375 82 E HA 0.339 4.689 4.350 0.000 0.000 0.280 82 E C -1.979 174.629 176.600 0.012 0.000 0.972 82 E CA -0.632 55.776 56.400 0.012 0.000 0.782 82 E CB 2.768 32.476 29.700 0.015 0.000 1.229 82 E HN 0.077 nan 8.360 nan 0.000 0.439 83 C N 5.929 125.245 119.300 0.027 0.000 2.716 83 C HA 0.816 5.277 4.460 0.000 0.000 0.366 83 C C -1.420 173.621 174.990 0.085 0.000 1.073 83 C CA -0.280 58.783 59.018 0.076 0.000 1.260 83 C CB 0.006 27.790 27.740 0.073 0.000 1.755 83 C HN 0.772 nan 8.230 nan 0.000 0.475 84 M N 5.123 124.713 119.600 -0.018 0.000 2.790 84 M HA 0.632 5.112 4.480 0.000 0.000 0.272 84 M C -3.168 172.649 176.300 -0.806 0.000 1.168 84 M CA -1.361 53.759 55.300 -0.300 0.000 0.829 84 M CB 1.446 33.954 32.600 -0.153 0.000 1.675 84 M HN 0.236 nan 8.290 nan 0.000 0.505 85 P HA 0.365 nan 4.420 nan 0.000 0.269 85 P C -1.088 176.006 177.300 -0.343 0.000 1.209 85 P CA -0.088 62.530 63.100 -0.802 0.000 0.776 85 P CB 0.283 31.722 31.700 -0.435 0.000 0.876 86 I N -0.899 119.554 120.570 -0.195 0.000 2.846 86 I HA 0.545 4.715 4.170 0.000 0.000 0.307 86 I C 0.988 177.078 176.117 -0.044 0.000 1.053 86 I CA -1.208 60.041 61.300 -0.086 0.000 1.050 86 I CB 2.294 40.275 38.000 -0.032 0.000 1.239 86 I HN -0.004 nan 8.210 nan 0.000 0.439 87 R N 1.993 122.477 120.500 -0.028 0.000 2.119 87 R HA 0.148 4.488 4.340 0.000 0.000 0.222 87 R C 0.270 176.570 176.300 0.000 0.000 1.088 87 R CA 0.940 57.031 56.100 -0.014 0.000 0.984 87 R CB -0.502 29.789 30.300 -0.014 0.000 0.884 87 R HN 0.779 nan 8.270 nan 0.000 0.447 88 R N -0.558 119.945 120.500 0.005 0.000 2.712 88 R HA 0.421 4.761 4.340 0.000 0.000 0.272 88 R C -0.959 175.358 176.300 0.028 0.000 1.032 88 R CA -0.858 55.251 56.100 0.016 0.000 0.874 88 R CB 1.482 31.785 30.300 0.005 0.000 1.256 88 R HN -0.190 nan 8.270 nan 0.000 0.468 89 R N 0.490 121.016 120.500 0.044 0.000 2.560 89 R HA 0.223 4.563 4.340 0.000 0.000 0.270 89 R C 0.193 176.508 176.300 0.025 0.000 1.074 89 R CA -0.090 56.056 56.100 0.077 0.000 1.140 89 R CB 0.586 30.948 30.300 0.103 0.000 1.073 89 R HN 0.715 nan 8.270 nan 0.000 0.527 90 N N -0.203 118.507 118.700 0.017 0.000 2.227 90 N HA 0.112 4.853 4.740 0.000 0.000 0.196 90 N C -1.034 174.193 175.510 -0.471 0.000 1.142 90 N CA 0.012 52.916 53.050 -0.244 0.000 0.887 90 N CB 0.539 38.802 38.487 -0.374 0.000 1.022 90 N HN 0.277 nan 8.380 nan 0.000 0.500 91 F N 0.540 120.501 119.950 0.018 0.000 2.347 91 F HA 0.332 4.859 4.527 0.000 0.000 0.366 91 F C 1.032 176.854 175.800 0.036 0.000 1.107 91 F CA -0.799 57.212 58.000 0.019 0.000 1.058 91 F CB 1.702 40.718 39.000 0.026 0.000 1.236 91 F HN -0.176 nan 8.300 nan 0.000 0.456 92 E N 1.311 121.590 120.200 0.132 0.000 2.358 92 E HA 0.069 4.419 4.350 0.000 0.000 0.195 92 E C 0.096 176.774 176.600 0.129 0.000 1.010 92 E CA 0.598 57.062 56.400 0.106 0.000 0.856 92 E CB 0.354 30.087 29.700 0.054 0.000 0.795 92 E HN 0.338 nan 8.360 nan 0.000 0.504 93 V N -0.741 119.269 119.914 0.159 0.000 3.164 93 V HA 0.346 4.466 4.120 0.000 0.000 0.313 93 V C -0.907 175.314 176.094 0.211 0.000 1.188 93 V CA -1.228 61.170 62.300 0.163 0.000 1.058 93 V CB 1.896 33.784 31.823 0.109 0.000 1.110 93 V HN 0.174 nan 8.190 nan 0.000 0.453 94 W N 1.187 122.515 121.300 0.047 0.000 2.520 94 W HA 0.762 5.422 4.660 0.001 0.000 0.323 94 W C -0.968 175.555 176.519 0.007 0.000 1.062 94 W CA -0.255 57.096 57.345 0.011 0.000 1.215 94 W CB 1.757 31.216 29.460 -0.001 0.000 1.340 94 W HN 0.601 nan 8.180 nan 0.000 0.516 95 S N 5.210 120.078 115.700 -1.386 0.000 2.607 95 S HA 0.643 5.113 4.470 0.000 0.000 0.273 95 S C -1.134 172.768 174.600 -1.163 0.000 1.148 95 S CA -0.931 56.649 58.200 -1.033 0.000 0.833 95 S CB 2.377 65.306 63.200 -0.451 0.000 1.130 95 S HN 0.604 nan 8.310 nan 0.000 0.470 96 M N 2.284 121.539 119.600 -0.575 0.000 2.326 96 M HA 0.587 5.067 4.480 0.000 0.000 0.292 96 M C -2.112 174.046 176.300 -0.237 0.000 1.081 96 M CA -0.371 54.717 55.300 -0.353 0.000 0.919 96 M CB 1.953 34.481 32.600 -0.120 0.000 1.634 96 M HN 0.655 nan 8.290 nan 0.000 0.451 97 Q N 3.154 122.823 119.800 -0.219 0.000 2.274 97 Q HA 0.740 5.080 4.340 0.000 0.000 0.268 97 Q C -1.778 174.130 176.000 -0.153 0.000 1.015 97 Q CA -0.305 55.337 55.803 -0.269 0.000 0.775 97 Q CB 2.355 30.777 28.738 -0.528 0.000 1.256 97 Q HN 0.768 nan 8.270 nan 0.000 0.442 98 A N 5.263 128.032 122.820 -0.086 0.000 2.289 98 A HA 0.654 4.975 4.320 0.000 0.000 0.298 98 A C -0.381 177.192 177.584 -0.018 0.000 1.208 98 A CA -0.460 51.598 52.037 0.035 0.000 0.845 98 A CB 0.161 19.236 19.000 0.125 0.000 1.125 98 A HN 0.842 nan 8.150 nan 0.000 0.517 106 T N 0.114 114.679 114.554 0.018 0.000 3.056 106 T HA 0.562 4.913 4.350 0.000 0.000 0.241 106 T C 1.327 176.031 174.700 0.006 0.000 1.006 106 T CA 2.026 64.128 62.100 0.004 0.000 1.115 106 T CB -0.132 68.725 68.868 -0.017 0.000 0.939 106 T HN 1.138 nan 8.240 nan 0.000 0.462 107 E N -0.257 119.947 120.200 0.007 0.000 1.306 107 E HA 0.014 4.364 4.350 0.000 0.000 0.217 107 E C 1.314 177.917 176.600 0.005 0.000 1.057 107 E CA 0.888 57.291 56.400 0.006 0.000 1.133 107 E CB -1.035 28.663 29.700 -0.003 0.000 4.662 107 E HN 0.332 nan 8.360 nan 0.000 0.697 108 Q N 0.893 120.687 119.800 -0.009 0.000 2.061 108 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 108 Q C 2.265 178.275 176.000 0.016 0.000 0.984 108 Q CA 2.842 58.638 55.803 -0.012 0.000 0.846 108 Q CB -0.339 28.372 28.738 -0.045 0.000 0.902 108 Q HN 0.577 nan 8.270 nan 0.000 0.421 109 V N 0.867 120.798 119.914 0.029 0.000 2.358 109 V HA -0.230 3.890 4.120 0.000 0.000 0.246 109 V C 2.202 178.366 176.094 0.118 0.000 1.047 109 V CA 1.963 64.320 62.300 0.095 0.000 1.035 109 V CB -0.607 31.289 31.823 0.122 0.000 0.658 109 V HN 0.310 nan 8.190 nan 0.000 0.452 110 K N 0.159 120.605 120.400 0.076 0.000 2.001 110 K HA -0.222 4.099 4.320 0.000 0.000 0.214 110 K C 2.322 178.960 176.600 0.063 0.000 1.050 110 K CA 2.219 58.546 56.287 0.066 0.000 0.934 110 K CB -0.607 31.915 32.500 0.037 0.000 0.718 110 K HN 0.418 nan 8.250 nan 0.000 0.443 111 T N 1.875 116.454 114.554 0.042 0.000 2.759 111 T HA -0.140 4.210 4.350 0.000 0.000 0.269 111 T C 1.651 176.378 174.700 0.044 0.000 1.042 111 T CA 0.943 63.056 62.100 0.021 0.000 1.140 111 T CB -0.094 68.775 68.868 0.002 0.000 0.864 111 T HN 0.180 nan 8.240 nan 0.000 0.455 112 L N 0.813 122.098 121.223 0.104 0.000 2.044 112 L HA -0.062 4.278 4.340 0.000 0.000 0.205 112 L C 2.452 179.528 176.870 0.343 0.000 1.075 112 L CA 1.218 56.173 54.840 0.193 0.000 0.747 112 L CB -0.322 41.856 42.059 0.197 0.000 0.903 112 L HN 0.143 nan 8.230 nan 0.000 0.435 113 V N -0.034 120.078 119.914 0.330 0.000 2.407 113 V HA -0.301 3.820 4.120 0.000 0.000 0.248 113 V C 2.482 178.646 176.094 0.116 0.000 1.055 113 V CA 1.207 63.648 62.300 0.236 0.000 1.049 113 V CB -0.517 31.382 31.823 0.126 0.000 0.662 113 V HN 0.324 nan 8.190 nan 0.000 0.455 114 L N 0.061 121.328 121.223 0.074 0.000 2.083 114 L HA -0.147 4.193 4.340 0.000 0.000 0.209 114 L C 2.387 179.237 176.870 -0.034 0.000 1.083 114 L CA 1.768 56.612 54.840 0.007 0.000 0.752 114 L CB -1.007 41.041 42.059 -0.020 0.000 0.899 114 L HN 0.304 nan 8.230 nan 0.000 0.433 115 K N -1.345 119.013 120.400 -0.070 0.000 2.147 115 K HA -0.180 4.140 4.320 0.000 0.000 0.205 115 K C 0.808 177.153 176.600 -0.426 0.000 1.049 115 K CA 1.548 57.653 56.287 -0.304 0.000 0.936 115 K CB 0.001 32.194 32.500 -0.512 0.000 0.722 115 K HN 0.368 nan 8.250 nan 0.000 0.446 116 Y N -0.407 119.935 120.300 0.071 0.000 2.682 116 Y HA 0.174 4.724 4.550 0.001 0.000 0.251 116 Y C 0.010 175.918 175.900 0.012 0.000 1.172 116 Y CA -0.680 57.453 58.100 0.054 0.000 1.186 116 Y CB 0.983 39.505 38.460 0.104 0.000 1.216 116 Y HN -0.020 nan 8.280 nan 0.000 0.540 117 S N -2.147 113.609 115.700 0.093 0.000 2.625 117 S HA 0.544 5.014 4.470 0.000 0.000 0.271 117 S C 0.802 175.414 174.600 0.020 0.000 1.161 117 S CA -0.315 57.915 58.200 0.049 0.000 0.820 117 S CB 1.034 64.244 63.200 0.017 0.000 1.137 117 S HN 0.137 nan 8.310 nan 0.000 0.470 118 G N -0.529 108.294 108.800 0.038 0.000 2.572 118 G HA2 0.292 4.253 3.960 0.000 0.000 0.216 118 G HA3 0.292 4.253 3.960 0.000 0.000 0.216 118 G C -0.148 174.694 174.900 -0.096 0.000 1.133 118 G CA 0.468 45.564 45.100 -0.008 0.000 0.791 118 G HN 0.451 nan 8.290 nan 0.000 0.538 119 F N -2.273 117.659 119.950 -0.030 0.000 2.664 119 F HA 0.476 5.004 4.527 0.000 0.000 0.329 119 F C 1.240 177.021 175.800 -0.031 0.000 1.090 119 F CA -0.713 57.269 58.000 -0.030 0.000 0.978 119 F CB 1.953 40.932 39.000 -0.035 0.000 1.378 119 F HN -0.235 nan 8.300 nan 0.000 0.495 120 T N -0.624 114.074 114.554 0.241 0.000 3.107 120 T HA 0.071 4.422 4.350 0.000 0.000 0.249 120 T C 0.230 174.985 174.700 0.092 0.000 1.096 120 T CA 0.584 62.756 62.100 0.120 0.000 1.012 120 T CB -0.572 68.346 68.868 0.083 0.000 0.977 120 T HN 0.604 nan 8.240 nan 0.000 0.527 121 T N 0.382 114.989 114.554 0.088 0.000 2.859 121 T HA 0.602 4.952 4.350 0.000 0.000 0.281 121 T C -0.291 174.375 174.700 -0.056 0.000 1.005 121 T CA -0.939 61.160 62.100 -0.003 0.000 1.025 121 T CB 1.329 70.171 68.868 -0.044 0.000 0.977 121 T HN 0.070 nan 8.240 nan 0.000 0.458 122 L N 3.422 124.575 121.223 -0.117 0.000 2.500 122 L HA 0.379 4.720 4.340 0.000 0.000 0.272 122 L C 0.217 176.979 176.870 -0.180 0.000 1.149 122 L CA 0.508 55.219 54.840 -0.215 0.000 0.897 122 L CB -0.287 41.612 42.059 -0.265 0.000 1.178 122 L HN 0.669 nan 8.230 nan 0.000 0.473 123 R N 5.915 126.318 120.500 -0.162 0.000 2.487 123 R HA 0.254 4.594 4.340 0.000 0.000 0.288 123 R C -2.032 174.206 176.300 -0.102 0.000 1.394 123 R CA -1.416 54.616 56.100 -0.114 0.000 1.155 123 R CB 1.156 31.407 30.300 -0.083 0.000 1.156 123 R HN 0.469 nan 8.270 nan 0.000 0.553 124 P HA -0.171 nan 4.420 nan 0.000 0.219 124 P C 1.318 178.597 177.300 -0.036 0.000 1.146 124 P CA 1.184 64.240 63.100 -0.075 0.000 0.808 124 P CB 0.313 31.981 31.700 -0.054 0.000 0.779 125 S N -1.023 114.662 115.700 -0.026 0.000 2.537 125 S HA -0.004 4.466 4.470 0.000 0.000 0.240 125 S C 1.600 176.198 174.600 -0.004 0.000 0.981 125 S CA 0.911 59.106 58.200 -0.008 0.000 0.948 125 S CB -0.889 62.306 63.200 -0.008 0.000 0.759 125 S HN 0.131 nan 8.310 nan 0.000 0.531 126 A N 0.389 123.203 122.820 -0.010 0.000 2.564 126 A HA 0.659 4.980 4.320 0.000 0.000 0.279 126 A C 0.298 177.888 177.584 0.009 0.000 1.232 126 A CA -0.606 51.435 52.037 0.007 0.000 0.950 126 A CB -0.031 18.982 19.000 0.021 0.000 1.138 126 A HN 0.552 nan 8.150 nan 0.000 0.526 127 M N 1.118 120.717 119.600 -0.002 0.000 2.464 127 M HA 0.368 4.848 4.480 0.000 0.000 0.308 127 M C -1.093 175.213 176.300 0.011 0.000 1.127 127 M CA -0.984 54.319 55.300 0.006 0.000 0.913 127 M CB 2.027 34.615 32.600 -0.021 0.000 1.689 127 M HN 0.352 nan 8.290 nan 0.000 0.445 128 D N 1.850 122.264 120.400 0.023 0.000 2.411 128 D HA 0.337 4.977 4.640 0.000 0.000 0.251 128 D C -2.198 174.111 176.300 0.015 0.000 1.201 128 D CA -1.752 52.260 54.000 0.020 0.000 0.996 128 D CB 0.058 40.873 40.800 0.026 0.000 1.101 128 D HN 0.159 nan 8.370 nan 0.000 0.504 129 P HA -0.200 nan 4.420 nan 0.000 0.216 129 P C 1.195 178.497 177.300 0.005 0.000 1.153 129 P CA 1.854 64.961 63.100 0.011 0.000 0.858 129 P CB 0.050 31.758 31.700 0.012 0.000 0.789 130 E N -0.324 119.880 120.200 0.005 0.000 2.107 130 E HA -0.223 4.127 4.350 0.000 0.000 0.191 130 E C 1.962 178.534 176.600 -0.045 0.000 0.982 130 E CA 0.931 57.328 56.400 -0.006 0.000 0.809 130 E CB -0.280 29.429 29.700 0.014 0.000 0.756 130 E HN 0.262 nan 8.360 nan 0.000 0.459 131 Q N 0.023 119.814 119.800 -0.015 0.000 2.020 131 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 131 Q C 2.500 178.435 176.000 -0.108 0.000 0.982 131 Q CA 1.942 57.721 55.803 -0.040 0.000 0.838 131 Q CB -0.208 28.581 28.738 0.085 0.000 0.899 131 Q HN 0.409 nan 8.270 nan 0.000 0.423 132 C N 0.227 119.509 119.300 -0.029 0.000 2.413 132 C HA -0.158 4.302 4.460 0.000 0.000 0.276 132 C C 2.616 177.625 174.990 0.033 0.000 1.236 132 C CA 0.577 59.603 59.018 0.014 0.000 1.735 132 C CB -1.013 26.733 27.740 0.010 0.000 2.031 132 C HN 0.512 nan 8.230 nan 0.000 0.474 133 L N 1.851 123.071 121.223 -0.005 0.000 1.994 133 L HA -0.097 4.243 4.340 0.000 0.000 0.208 133 L C 2.131 178.975 176.870 -0.043 0.000 1.071 133 L CA 2.011 56.867 54.840 0.027 0.000 0.745 133 L CB -0.917 41.159 42.059 0.029 0.000 0.892 133 L HN 0.284 nan 8.230 nan 0.000 0.431 134 N N -0.765 117.804 118.700 -0.217 0.000 2.166 134 N HA -0.234 4.506 4.740 0.000 0.000 0.186 134 N C 1.817 177.050 175.510 -0.463 0.000 1.019 134 N CA 1.669 54.481 53.050 -0.397 0.000 0.856 134 N CB -0.584 37.520 38.487 -0.638 0.000 0.993 134 N HN 0.498 nan 8.380 nan 0.000 0.426 135 F N 1.601 121.190 119.950 -0.602 0.000 2.102 135 F HA -0.096 4.431 4.527 0.000 0.000 0.298 135 F C 2.038 177.807 175.800 -0.051 0.000 1.105 135 F CA 1.167 59.031 58.000 -0.228 0.000 1.239 135 F CB -0.303 38.645 39.000 -0.086 0.000 0.991 135 F HN -0.076 nan 8.300 nan 0.000 0.474 136 L N -0.053 121.155 121.223 -0.024 0.000 2.046 136 L HA -0.227 4.113 4.340 0.000 0.000 0.208 136 L C 2.468 179.353 176.870 0.025 0.000 1.077 136 L CA 1.152 55.976 54.840 -0.027 0.000 0.747 136 L CB -0.757 41.372 42.059 0.116 0.000 0.896 136 L HN 0.230 nan 8.230 nan 0.000 0.432 137 L N -0.533 120.720 121.223 0.051 0.000 2.131 137 L HA -0.229 4.111 4.340 0.000 0.000 0.210 137 L C 1.978 178.804 176.870 -0.074 0.000 1.092 137 L CA 1.016 55.831 54.840 -0.043 0.000 0.759 137 L CB -0.490 41.484 42.059 -0.142 0.000 0.903 137 L HN 0.270 nan 8.230 nan 0.000 0.435 138 D N -0.471 119.868 120.400 -0.102 0.000 2.194 138 D HA -0.079 4.561 4.640 0.000 0.000 0.204 138 D C 2.094 178.333 176.300 -0.101 0.000 0.964 138 D CA 0.829 54.792 54.000 -0.062 0.000 0.846 138 D CB 0.211 41.035 40.800 0.039 0.000 0.962 138 D HN 0.256 nan 8.370 nan 0.000 0.490 139 I N 0.427 120.853 120.570 -0.239 0.000 2.500 139 I HA -0.110 4.060 4.170 0.000 0.000 0.252 139 I C 2.058 178.173 176.117 -0.002 0.000 1.142 139 I CA 0.484 61.669 61.300 -0.192 0.000 1.451 139 I CB 0.116 37.792 38.000 -0.540 0.000 1.093 139 I HN -0.104 nan 8.210 nan 0.000 0.430 140 A N 0.982 123.776 122.820 -0.043 0.000 1.986 140 A HA -0.315 4.006 4.320 0.000 0.000 0.220 140 A C 2.469 180.077 177.584 0.039 0.000 1.171 140 A CA 2.511 54.555 52.037 0.012 0.000 0.640 140 A CB -0.967 18.064 19.000 0.052 0.000 0.811 140 A HN 0.436 nan 8.150 nan 0.000 0.451 141 K N 0.362 120.772 120.400 0.016 0.000 2.044 141 K HA 0.092 4.413 4.320 0.000 0.000 0.204 141 K C 1.927 178.537 176.600 0.017 0.000 1.049 141 K CA 1.284 57.576 56.287 0.009 0.000 0.945 141 K CB -1.330 31.163 32.500 -0.012 0.000 0.724 141 K HN 1.022 nan 8.250 nan 0.000 0.440 142 I N -2.107 118.476 120.570 0.022 0.000 2.614 142 I HA -0.025 4.145 4.170 0.000 0.000 0.258 142 I C 1.682 177.687 176.117 -0.187 0.000 1.189 142 I CA 0.675 61.937 61.300 -0.063 0.000 1.462 142 I CB -0.298 37.653 38.000 -0.082 0.000 1.092 142 I HN 0.316 nan 8.210 nan 0.000 0.442 143 Y N 1.888 122.159 120.300 -0.047 0.000 3.033 143 Y HA 0.535 5.086 4.550 0.000 0.000 0.491 143 Y C 0.911 176.791 175.900 -0.033 0.000 1.358 143 Y CA 0.022 58.099 58.100 -0.037 0.000 1.979 143 Y CB -0.428 38.007 38.460 -0.042 0.000 1.668 143 Y HN 0.279 nan 8.280 nan 0.000 0.729 144 E N 0.000 120.277 120.200 0.129 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.479 56.400 0.132 0.000 0.976 144 E CB 0.000 29.762 29.700 0.103 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440