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 1l8i_1_G DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.519 175.510 0.015 0.000 1.280 13 N CA 0.000 53.057 53.050 0.012 0.000 0.885 13 N CB 0.000 38.492 38.487 0.008 0.000 1.341 14 L N 2.005 123.240 121.223 0.019 0.000 2.475 14 L HA 0.361 4.712 4.340 0.018 0.000 0.253 14 L C 0.125 177.017 176.870 0.036 0.000 1.198 14 L CA -0.189 54.664 54.840 0.022 0.000 0.814 14 L CB 0.399 42.471 42.059 0.021 0.000 1.134 14 L HN 0.034 nan 8.230 nan 0.000 0.478 15 L N 0.837 122.080 121.223 0.034 0.000 2.325 15 L HA 0.321 4.672 4.340 0.018 0.000 0.278 15 L C -0.188 176.726 176.870 0.075 0.000 1.023 15 L CA -0.404 54.468 54.840 0.053 0.000 0.811 15 L CB 1.202 43.278 42.059 0.028 0.000 1.249 15 L HN 0.459 nan 8.230 nan 0.000 0.431 16 Y N 1.739 122.037 120.300 -0.004 0.000 2.497 16 Y HA 0.269 4.830 4.550 0.018 0.000 0.334 16 Y C 0.303 176.200 175.900 -0.004 0.000 1.199 16 Y CA 0.752 58.850 58.100 -0.004 0.000 1.425 16 Y CB 0.898 39.356 38.460 -0.003 0.000 1.291 16 Y HN 0.669 nan 8.280 nan 0.000 0.562 17 T N 5.968 119.920 114.554 -1.005 0.000 3.159 17 T HA 0.261 4.622 4.350 0.018 0.000 0.343 17 T C 0.022 174.237 174.700 -0.808 0.000 1.364 17 T CA -0.829 60.795 62.100 -0.793 0.000 1.102 17 T CB 0.964 69.638 68.868 -0.323 0.000 1.263 17 T HN 0.843 nan 8.240 nan 0.000 0.477 18 R N 2.169 122.323 120.500 -0.577 0.000 2.377 18 R HA 0.046 4.396 4.340 0.018 0.000 0.207 18 R C 0.883 177.088 176.300 -0.158 0.000 1.075 18 R CA 0.045 55.984 56.100 -0.269 0.000 1.035 18 R CB -0.098 30.132 30.300 -0.117 0.000 0.857 18 R HN 0.398 nan 8.270 nan 0.000 0.475 19 N N 2.838 121.431 118.700 -0.178 0.000 2.427 19 N HA -0.075 4.676 4.740 0.018 0.000 0.269 19 N C -0.736 174.726 175.510 -0.080 0.000 1.235 19 N CA 0.193 53.179 53.050 -0.106 0.000 0.934 19 N CB 0.689 39.114 38.487 -0.103 0.000 1.121 19 N HN 0.130 nan 8.380 nan 0.000 0.480 20 D N 3.107 123.478 120.400 -0.048 0.000 2.845 20 D HA 0.058 4.708 4.640 0.018 0.000 0.235 20 D C -0.343 175.944 176.300 -0.021 0.000 1.158 20 D CA -0.326 53.658 54.000 -0.026 0.000 0.990 20 D CB -0.175 40.618 40.800 -0.011 0.000 1.094 20 D HN -0.043 nan 8.370 nan 0.000 0.486 21 V N 1.464 121.363 119.914 -0.026 0.000 2.427 21 V HA 0.226 4.357 4.120 0.018 0.000 0.286 21 V C 0.601 176.687 176.094 -0.013 0.000 1.034 21 V CA -1.035 61.252 62.300 -0.020 0.000 0.893 21 V CB 1.426 33.233 31.823 -0.026 0.000 0.982 21 V HN 0.572 nan 8.190 nan 0.000 0.452 22 S N 2.450 118.145 115.700 -0.008 0.000 2.702 22 S HA -0.087 4.393 4.470 0.018 0.000 0.314 22 S C 0.800 175.398 174.600 -0.003 0.000 1.244 22 S CA -0.140 58.058 58.200 -0.003 0.000 1.058 22 S CB -0.000 63.198 63.200 -0.003 0.000 0.783 22 S HN 0.782 nan 8.310 nan 0.000 0.503 23 D N 2.842 123.244 120.400 0.003 0.000 2.244 23 D HA -0.199 4.451 4.640 0.018 0.000 0.197 23 D C 2.102 178.402 176.300 0.001 0.000 1.006 23 D CA 2.123 56.126 54.000 0.005 0.000 0.888 23 D CB -0.279 40.529 40.800 0.012 0.000 0.912 23 D HN 0.788 nan 8.370 nan 0.000 0.452 24 S N -0.087 115.613 115.700 -0.001 0.000 2.336 24 S HA -0.135 4.346 4.470 0.018 0.000 0.216 24 S C 1.986 176.583 174.600 -0.006 0.000 1.032 24 S CA 0.950 59.149 58.200 -0.003 0.000 0.973 24 S CB -0.531 62.668 63.200 -0.002 0.000 0.888 24 S HN 0.138 nan 8.310 nan 0.000 0.455 25 E N 2.099 122.294 120.200 -0.008 0.000 2.136 25 E HA -0.231 4.130 4.350 0.018 0.000 0.202 25 E C 1.888 178.479 176.600 -0.014 0.000 1.019 25 E CA 1.785 58.178 56.400 -0.011 0.000 0.819 25 E CB -0.351 29.342 29.700 -0.012 0.000 0.739 25 E HN 0.654 nan 8.360 nan 0.000 0.458 26 K N 0.100 120.492 120.400 -0.014 0.000 1.973 26 K HA -0.140 4.190 4.320 0.018 0.000 0.212 26 K C 2.325 178.916 176.600 -0.015 0.000 1.047 26 K CA 1.747 58.024 56.287 -0.017 0.000 0.937 26 K CB -0.237 32.254 32.500 -0.016 0.000 0.721 26 K HN 0.033 nan 8.250 nan 0.000 0.440 27 K N 0.553 120.947 120.400 -0.010 0.000 2.127 27 K HA -0.214 4.116 4.320 0.018 0.000 0.208 27 K C 2.212 178.806 176.600 -0.010 0.000 1.047 27 K CA 1.508 57.790 56.287 -0.008 0.000 0.927 27 K CB -0.239 32.258 32.500 -0.004 0.000 0.716 27 K HN 0.209 nan 8.250 nan 0.000 0.450 28 A N 0.796 123.610 122.820 -0.011 0.000 1.858 28 A HA -0.163 4.167 4.320 0.018 0.000 0.216 28 A C 2.295 179.869 177.584 -0.016 0.000 1.190 28 A CA 2.125 54.155 52.037 -0.012 0.000 0.617 28 A CB -1.015 17.978 19.000 -0.012 0.000 0.827 28 A HN 0.262 nan 8.150 nan 0.000 0.443 29 T N -0.204 114.338 114.554 -0.019 0.000 2.708 29 T HA -0.119 4.242 4.350 0.018 0.000 0.266 29 T C 1.854 176.538 174.700 -0.028 0.000 1.037 29 T CA 1.566 63.651 62.100 -0.025 0.000 1.146 29 T CB -0.498 68.353 68.868 -0.028 0.000 0.865 29 T HN 0.124 nan 8.240 nan 0.000 0.435 30 V N 1.664 121.564 119.914 -0.024 0.000 2.546 30 V HA -0.151 3.979 4.120 0.018 0.000 0.254 30 V C 2.637 178.718 176.094 -0.021 0.000 1.076 30 V CA 1.582 63.868 62.300 -0.024 0.000 1.087 30 V CB -0.492 31.320 31.823 -0.019 0.000 0.674 30 V HN 0.453 nan 8.190 nan 0.000 0.470 31 E N -0.121 120.068 120.200 -0.018 0.000 2.086 31 E HA -0.125 4.235 4.350 0.018 0.000 0.190 31 E C 2.111 178.701 176.600 -0.017 0.000 0.975 31 E CA 0.776 57.167 56.400 -0.014 0.000 0.813 31 E CB -0.083 29.612 29.700 -0.009 0.000 0.768 31 E HN 0.469 nan 8.360 nan 0.000 0.457 32 L N 1.114 122.325 121.223 -0.021 0.000 2.046 32 L HA -0.130 4.221 4.340 0.018 0.000 0.208 32 L C 2.259 179.107 176.870 -0.036 0.000 1.077 32 L CA 1.429 56.254 54.840 -0.025 0.000 0.747 32 L CB -0.671 41.371 42.059 -0.027 0.000 0.896 32 L HN 0.110 nan 8.230 nan 0.000 0.432 33 L N -0.697 120.498 121.223 -0.046 0.000 1.988 33 L HA -0.194 4.157 4.340 0.018 0.000 0.207 33 L C 2.394 179.228 176.870 -0.060 0.000 1.071 33 L CA 1.356 56.155 54.840 -0.068 0.000 0.744 33 L CB -0.888 41.130 42.059 -0.068 0.000 0.893 33 L HN 0.314 nan 8.230 nan 0.000 0.433 34 N N 0.173 118.849 118.700 -0.039 0.000 2.184 34 N HA -0.256 4.495 4.740 0.018 0.000 0.190 34 N C 1.904 177.407 175.510 -0.012 0.000 1.011 34 N CA 1.376 54.411 53.050 -0.024 0.000 0.867 34 N CB -0.277 38.202 38.487 -0.014 0.000 0.993 34 N HN 0.273 nan 8.380 nan 0.000 0.433 35 R N 0.709 121.202 120.500 -0.010 0.000 2.081 35 R HA -0.076 4.274 4.340 0.018 0.000 0.235 35 R C 1.976 178.291 176.300 0.024 0.000 1.131 35 R CA 1.188 57.292 56.100 0.007 0.000 0.960 35 R CB 0.113 30.415 30.300 0.004 0.000 0.856 35 R HN 0.221 nan 8.270 nan 0.000 0.436 36 Q N -0.136 119.664 119.800 -0.001 0.000 2.079 36 Q HA -0.097 4.254 4.340 0.018 0.000 0.200 36 Q C 2.263 178.281 176.000 0.030 0.000 0.974 36 Q CA 1.270 57.083 55.803 0.017 0.000 0.840 36 Q CB -0.301 28.352 28.738 -0.141 0.000 0.898 36 Q HN 0.233 nan 8.270 nan 0.000 0.430 37 V N 1.710 121.593 119.914 -0.053 0.000 2.282 37 V HA -0.292 3.839 4.120 0.018 0.000 0.249 37 V C 2.390 178.528 176.094 0.073 0.000 1.057 37 V CA 1.750 64.038 62.300 -0.021 0.000 1.032 37 V CB -0.663 31.141 31.823 -0.033 0.000 0.645 37 V HN 0.278 nan 8.190 nan 0.000 0.447 38 I N -0.558 120.048 120.570 0.059 0.000 2.127 38 I HA -0.356 3.825 4.170 0.018 0.000 0.241 38 I C 2.672 178.842 176.117 0.087 0.000 1.075 38 I CA 2.150 63.487 61.300 0.061 0.000 1.334 38 I CB -0.512 37.512 38.000 0.041 0.000 1.040 38 I HN 0.383 nan 8.210 nan 0.000 0.405 39 Q N 0.489 120.360 119.800 0.119 0.000 2.096 39 Q HA -0.232 4.119 4.340 0.018 0.000 0.204 39 Q C 2.238 178.299 176.000 0.100 0.000 0.982 39 Q CA 2.036 57.903 55.803 0.108 0.000 0.850 39 Q CB -0.041 28.785 28.738 0.147 0.000 0.901 39 Q HN 0.343 nan 8.270 nan 0.000 0.422 40 F N 0.297 120.216 119.950 -0.052 0.000 2.098 40 F HA -0.117 4.419 4.527 0.015 0.000 0.294 40 F C 2.143 177.917 175.800 -0.043 0.000 1.107 40 F CA 0.870 58.837 58.000 -0.054 0.000 1.234 40 F CB -0.479 38.507 39.000 -0.024 0.000 1.002 40 F HN 0.065 nan 8.300 nan 0.000 0.472 41 I N 0.037 120.713 120.570 0.177 0.000 2.185 41 I HA -0.364 3.816 4.170 0.018 0.000 0.246 41 I C 2.153 178.289 176.117 0.033 0.000 1.088 41 I CA 1.992 63.344 61.300 0.086 0.000 1.347 41 I CB -0.458 37.581 38.000 0.066 0.000 1.041 41 I HN 0.137 nan 8.210 nan 0.000 0.415 42 D N 0.718 121.131 120.400 0.021 0.000 2.123 42 D HA -0.143 4.507 4.640 0.018 0.000 0.200 42 D C 2.270 178.533 176.300 -0.063 0.000 0.976 42 D CA 0.834 54.829 54.000 -0.009 0.000 0.831 42 D CB -0.016 40.786 40.800 0.003 0.000 0.974 42 D HN 0.201 nan 8.370 nan 0.000 0.469 43 L N 0.357 121.503 121.223 -0.127 0.000 2.042 43 L HA -0.200 4.150 4.340 0.018 0.000 0.210 43 L C 2.331 179.085 176.870 -0.192 0.000 1.076 43 L CA 1.819 56.511 54.840 -0.248 0.000 0.749 43 L CB -0.564 41.204 42.059 -0.485 0.000 0.893 43 L HN 0.212 nan 8.230 nan 0.000 0.432 44 S N -0.117 115.511 115.700 -0.120 0.000 2.348 44 S HA -0.227 4.254 4.470 0.018 0.000 0.221 44 S C 1.976 176.508 174.600 -0.113 0.000 1.033 44 S CA 1.135 59.286 58.200 -0.081 0.000 1.010 44 S CB -0.911 62.276 63.200 -0.022 0.000 0.891 44 S HN 0.438 nan 8.310 nan 0.000 0.442 45 L N 0.932 122.106 121.223 -0.082 0.000 2.043 45 L HA -0.120 4.231 4.340 0.018 0.000 0.212 45 L C 2.694 179.477 176.870 -0.145 0.000 1.075 45 L CA 1.613 56.404 54.840 -0.083 0.000 0.752 45 L CB -0.725 41.324 42.059 -0.016 0.000 0.891 45 L HN 0.344 nan 8.230 nan 0.000 0.432 46 I N -0.798 119.681 120.570 -0.152 0.000 2.252 46 I HA -0.260 3.921 4.170 0.018 0.000 0.245 46 I C 2.506 178.422 176.117 -0.334 0.000 1.102 46 I CA 1.445 62.589 61.300 -0.260 0.000 1.385 46 I CB -0.538 37.352 38.000 -0.183 0.000 1.064 46 I HN 0.256 nan 8.210 nan 0.000 0.414 47 T N 0.593 115.029 114.554 -0.198 0.000 2.720 47 T HA -0.180 4.180 4.350 0.018 0.000 0.268 47 T C 1.991 176.504 174.700 -0.312 0.000 1.037 47 T CA 1.172 63.185 62.100 -0.145 0.000 1.144 47 T CB -0.113 68.741 68.868 -0.023 0.000 0.864 47 T HN 0.144 nan 8.240 nan 0.000 0.444 48 K N 0.800 120.931 120.400 -0.449 0.000 2.148 48 K HA 0.042 4.373 4.320 0.018 0.000 0.204 48 K C 2.517 178.650 176.600 -0.778 0.000 1.050 48 K CA 0.713 56.506 56.287 -0.824 0.000 0.942 48 K CB -0.274 31.569 32.500 -1.095 0.000 0.724 48 K HN 0.298 nan 8.250 nan 0.000 0.446 49 Q N 0.358 119.912 119.800 -0.410 0.000 2.002 49 Q HA -0.112 4.239 4.340 0.018 0.000 0.204 49 Q C 2.055 177.981 176.000 -0.123 0.000 0.988 49 Q CA 1.840 57.580 55.803 -0.106 0.000 0.843 49 Q CB -0.310 28.328 28.738 -0.167 0.000 0.908 49 Q HN 0.264 nan 8.270 nan 0.000 0.420 50 A N 0.098 122.716 122.820 -0.337 0.000 1.865 50 A HA -0.269 4.062 4.320 0.018 0.000 0.217 50 A C 1.940 179.335 177.584 -0.315 0.000 1.191 50 A CA 2.159 53.949 52.037 -0.412 0.000 0.623 50 A CB -1.180 17.686 19.000 -0.224 0.000 0.826 50 A HN 0.622 nan 8.150 nan 0.000 0.444 51 H N -1.534 117.346 119.070 -0.316 0.000 2.292 51 H HA -0.257 4.308 4.556 0.014 0.000 0.292 51 H C 1.872 177.264 175.328 0.107 0.000 1.100 51 H CA 2.753 58.651 56.048 -0.250 0.000 1.238 51 H CB -0.334 29.106 29.762 -0.537 0.000 1.355 51 H HN 0.627 nan 8.280 nan 0.000 0.484 52 W N 0.706 121.961 121.300 -0.075 0.000 2.379 52 W HA -0.022 4.642 4.660 0.007 0.000 0.307 52 W C 1.558 178.091 176.519 0.023 0.000 1.200 52 W CA 0.888 58.210 57.345 -0.038 0.000 1.297 52 W CB -0.839 28.649 29.460 0.046 0.000 1.140 52 W HN 0.349 nan 8.180 nan 0.000 0.507 53 N N 0.563 119.427 118.700 0.274 0.000 2.362 53 N HA 0.033 4.783 4.740 0.018 0.000 0.204 53 N C 0.442 176.110 175.510 0.264 0.000 1.166 53 N CA 0.344 53.549 53.050 0.260 0.000 0.831 53 N CB -0.220 38.465 38.487 0.329 0.000 1.008 53 N HN 0.245 nan 8.380 nan 0.000 0.472 54 M N -0.463 119.228 119.600 0.151 0.000 2.409 54 M HA 0.529 5.020 4.480 0.018 0.000 0.329 54 M C -0.374 176.032 176.300 0.176 0.000 1.180 54 M CA -0.374 55.086 55.300 0.266 0.000 1.053 54 M CB 1.620 34.363 32.600 0.238 0.000 1.586 54 M HN -0.247 nan 8.290 nan 0.000 0.461 55 R N 0.280 120.874 120.500 0.157 0.000 2.680 55 R HA 0.862 5.213 4.340 0.018 0.000 0.269 55 R C -0.768 175.567 176.300 0.058 0.000 1.026 55 R CA -0.334 55.726 56.100 -0.066 0.000 0.889 55 R CB 2.381 32.622 30.300 -0.099 0.000 1.241 55 R HN 1.184 nan 8.270 nan 0.000 0.463 56 G N 0.337 109.146 108.800 0.016 0.000 2.384 56 G HA2 0.264 4.235 3.960 0.018 0.000 0.668 56 G HA3 0.264 4.235 3.960 0.018 0.000 0.668 56 G C -1.109 173.854 174.900 0.104 0.000 1.280 56 G CA -0.606 44.531 45.100 0.062 0.000 0.992 56 G HN 0.760 nan 8.290 nan 0.000 0.512 57 A N -0.343 122.522 122.820 0.075 0.000 2.561 57 A HA 0.495 4.826 4.320 0.018 0.000 0.234 57 A C 1.425 179.059 177.584 0.083 0.000 1.055 57 A CA 1.691 53.768 52.037 0.067 0.000 0.756 57 A CB -0.392 18.631 19.000 0.040 0.000 0.986 57 A HN 2.364 nan 8.150 nan 0.000 0.505 58 N N -0.012 118.726 118.700 0.062 0.000 2.708 58 N HA -0.258 4.493 4.740 0.018 0.000 0.251 58 N C 0.570 176.106 175.510 0.043 0.000 1.123 58 N CA 0.874 53.939 53.050 0.026 0.000 0.739 58 N CB -1.110 37.372 38.487 -0.008 0.000 1.113 58 N HN 0.795 nan 8.380 nan 0.000 0.561 59 F N 1.064 121.004 119.950 -0.017 0.000 2.000 59 F HA -0.276 4.260 4.527 0.015 0.000 0.296 59 F C 2.238 178.033 175.800 -0.008 0.000 1.159 59 F CA 2.144 60.135 58.000 -0.015 0.000 1.183 59 F CB -0.612 38.365 39.000 -0.039 0.000 0.959 59 F HN 0.184 nan 8.300 nan 0.000 0.490 60 I N 1.396 121.645 120.570 -0.535 0.000 2.091 60 I HA -0.356 3.825 4.170 0.018 0.000 0.240 60 I C 2.502 178.390 176.117 -0.381 0.000 1.046 60 I CA 2.026 62.952 61.300 -0.623 0.000 1.306 60 I CB -1.363 36.541 38.000 -0.160 0.000 1.018 60 I HN 0.367 nan 8.210 nan 0.000 0.404 61 A N -0.583 122.099 122.820 -0.229 0.000 1.917 61 A HA -0.209 4.122 4.320 0.018 0.000 0.219 61 A C 2.379 179.817 177.584 -0.243 0.000 1.182 61 A CA 2.598 54.514 52.037 -0.202 0.000 0.633 61 A CB -1.362 17.539 19.000 -0.164 0.000 0.819 61 A HN 0.403 nan 8.150 nan 0.000 0.448 62 V N -0.429 119.344 119.914 -0.236 0.000 2.283 62 V HA -0.253 3.877 4.120 0.018 0.000 0.243 62 V C 2.478 178.423 176.094 -0.248 0.000 1.039 62 V CA 1.993 64.158 62.300 -0.225 0.000 1.016 62 V CB -1.070 30.676 31.823 -0.128 0.000 0.650 62 V HN 0.816 nan 8.190 nan 0.000 0.449 63 H N 0.759 119.574 119.070 -0.424 0.000 2.321 63 H HA -0.246 4.319 4.556 0.016 0.000 0.295 63 H C 2.302 177.527 175.328 -0.173 0.000 1.102 63 H CA 2.539 58.359 56.048 -0.379 0.000 1.266 63 H CB 0.130 29.326 29.762 -0.944 0.000 1.363 63 H HN 0.571 nan 8.280 nan 0.000 0.492 64 E N 0.069 120.127 120.200 -0.237 0.000 2.107 64 E HA -0.142 4.219 4.350 0.018 0.000 0.191 64 E C 2.550 178.927 176.600 -0.372 0.000 0.982 64 E CA 0.707 56.954 56.400 -0.255 0.000 0.809 64 E CB -0.082 29.521 29.700 -0.161 0.000 0.756 64 E HN 0.476 nan 8.360 nan 0.000 0.459 65 M N 0.873 120.225 119.600 -0.414 0.000 2.108 65 M HA -0.207 4.284 4.480 0.018 0.000 0.261 65 M C 1.759 177.471 176.300 -0.979 0.000 1.066 65 M CA 1.319 56.250 55.300 -0.615 0.000 1.107 65 M CB 0.061 32.325 32.600 -0.560 0.000 1.356 65 M HN 0.111 nan 8.290 nan 0.000 0.406 66 L N 0.519 121.297 121.223 -0.741 0.000 2.079 66 L HA -0.252 4.099 4.340 0.018 0.000 0.210 66 L C 2.159 178.652 176.870 -0.629 0.000 1.081 66 L CA 1.841 56.280 54.840 -0.668 0.000 0.752 66 L CB -1.932 39.914 42.059 -0.355 0.000 0.896 66 L HN 0.383 nan 8.230 nan 0.000 0.433 67 D N -0.296 119.713 120.400 -0.651 0.000 2.117 67 D HA -0.141 4.510 4.640 0.018 0.000 0.197 67 D C 2.109 178.169 176.300 -0.400 0.000 0.987 67 D CA 1.420 55.075 54.000 -0.575 0.000 0.829 67 D CB -0.044 40.442 40.800 -0.524 0.000 0.961 67 D HN 0.349 nan 8.370 nan 0.000 0.460 68 G N 0.404 108.938 108.800 -0.443 0.000 2.529 68 G HA2 -0.295 3.675 3.960 0.018 0.000 0.219 68 G HA3 -0.295 3.675 3.960 0.018 0.000 0.219 68 G C 1.462 176.237 174.900 -0.208 0.000 1.177 68 G CA 0.717 45.627 45.100 -0.318 0.000 0.773 68 G HN 0.177 nan 8.290 nan 0.000 0.573 69 F N 0.825 120.508 119.950 -0.446 0.000 2.069 69 F HA 0.012 4.549 4.527 0.018 0.000 0.298 69 F C 2.656 178.362 175.800 -0.156 0.000 1.113 69 F CA 1.040 58.693 58.000 -0.579 0.000 1.214 69 F CB -1.197 37.434 39.000 -0.614 0.000 0.978 69 F HN 0.088 nan 8.300 nan 0.000 0.474 70 R N 0.061 120.572 120.500 0.019 0.000 2.119 70 R HA -0.195 4.156 4.340 0.018 0.000 0.246 70 R C 2.059 178.372 176.300 0.022 0.000 1.146 70 R CA 2.204 58.297 56.100 -0.012 0.000 0.962 70 R CB -0.581 29.625 30.300 -0.157 0.000 0.863 70 R HN 0.258 nan 8.270 nan 0.000 0.442 71 T N 0.371 114.921 114.554 -0.008 0.000 2.708 71 T HA -0.116 4.244 4.350 0.018 0.000 0.266 71 T C 1.779 176.522 174.700 0.072 0.000 1.037 71 T CA 1.469 63.575 62.100 0.011 0.000 1.146 71 T CB -0.290 68.567 68.868 -0.017 0.000 0.865 71 T HN 0.494 nan 8.240 nan 0.000 0.435 72 A N 1.111 124.029 122.820 0.163 0.000 1.902 72 A HA -0.001 4.330 4.320 0.018 0.000 0.217 72 A C 2.183 179.932 177.584 0.275 0.000 1.181 72 A CA 1.104 53.276 52.037 0.226 0.000 0.623 72 A CB -0.763 18.572 19.000 0.559 0.000 0.818 72 A HN 0.324 nan 8.150 nan 0.000 0.443 73 L N -0.010 121.438 121.223 0.376 0.000 1.989 73 L HA -0.174 4.176 4.340 0.018 0.000 0.211 73 L C 2.432 179.487 176.870 0.308 0.000 1.071 73 L CA 1.728 56.809 54.840 0.401 0.000 0.749 73 L CB -0.827 41.380 42.059 0.246 0.000 0.890 73 L HN 0.427 nan 8.230 nan 0.000 0.431 74 I N -1.734 118.935 120.570 0.164 0.000 2.286 74 I HA -0.380 3.800 4.170 0.018 0.000 0.248 74 I C 2.795 178.949 176.117 0.061 0.000 1.115 74 I CA 1.130 62.490 61.300 0.099 0.000 1.392 74 I CB -0.496 37.533 38.000 0.049 0.000 1.065 74 I HN 0.464 nan 8.210 nan 0.000 0.418 75 C N 0.962 120.272 119.300 0.016 0.000 2.442 75 C HA -0.216 4.254 4.460 0.018 0.000 0.279 75 C C 2.951 177.904 174.990 -0.061 0.000 1.237 75 C CA 1.241 60.219 59.018 -0.068 0.000 1.722 75 C CB -1.143 26.496 27.740 -0.168 0.000 2.056 75 C HN 0.471 nan 8.230 nan 0.000 0.469 76 H N 0.435 119.533 119.070 0.047 0.000 2.267 76 H HA -0.135 4.432 4.556 0.019 0.000 0.297 76 H C 2.317 177.563 175.328 -0.136 0.000 1.080 76 H CA 2.057 58.085 56.048 -0.033 0.000 1.278 76 H CB -1.205 28.577 29.762 0.034 0.000 1.365 76 H HN 0.593 nan 8.280 nan 0.000 0.489 77 L N 0.476 121.736 121.223 0.061 0.000 1.976 77 L HA -0.315 4.036 4.340 0.018 0.000 0.223 77 L C 2.654 179.494 176.870 -0.050 0.000 1.081 77 L CA 2.192 57.006 54.840 -0.043 0.000 0.784 77 L CB -0.604 41.520 42.059 0.109 0.000 0.896 77 L HN 0.279 nan 8.230 nan 0.000 0.438 78 A N -1.203 121.611 122.820 -0.009 0.000 1.908 78 A HA -0.236 4.095 4.320 0.018 0.000 0.218 78 A C 2.197 179.761 177.584 -0.032 0.000 1.181 78 A CA 2.438 54.464 52.037 -0.018 0.000 0.627 78 A CB -1.227 17.768 19.000 -0.008 0.000 0.818 78 A HN 0.620 nan 8.150 nan 0.000 0.445 79 T N 0.202 114.737 114.554 -0.032 0.000 2.720 79 T HA -0.199 4.161 4.350 0.018 0.000 0.268 79 T C 1.925 176.594 174.700 -0.052 0.000 1.037 79 T CA 1.905 63.985 62.100 -0.033 0.000 1.144 79 T CB -0.343 68.516 68.868 -0.014 0.000 0.864 79 T HN 0.490 nan 8.240 nan 0.000 0.444 80 M N 0.791 120.339 119.600 -0.086 0.000 2.099 80 M HA -0.001 4.490 4.480 0.018 0.000 0.262 80 M C 2.925 179.176 176.300 -0.082 0.000 1.067 80 M CA 1.552 56.785 55.300 -0.112 0.000 1.124 80 M CB -0.547 31.932 32.600 -0.202 0.000 1.353 80 M HN 0.295 nan 8.290 nan 0.000 0.410 81 A N 0.523 123.300 122.820 -0.071 0.000 1.908 81 A HA -0.211 4.120 4.320 0.018 0.000 0.218 81 A C 1.931 179.492 177.584 -0.038 0.000 1.181 81 A CA 1.956 53.964 52.037 -0.048 0.000 0.627 81 A CB -0.817 18.163 19.000 -0.033 0.000 0.818 81 A HN 0.555 nan 8.150 nan 0.000 0.445 82 E N -1.103 119.076 120.200 -0.036 0.000 2.085 82 E HA -0.249 4.112 4.350 0.018 0.000 0.194 82 E C 2.312 178.891 176.600 -0.035 0.000 0.994 82 E CA 1.330 57.712 56.400 -0.031 0.000 0.801 82 E CB -0.153 29.530 29.700 -0.028 0.000 0.743 82 E HN 0.462 nan 8.360 nan 0.000 0.453 83 R N 1.190 121.666 120.500 -0.041 0.000 2.091 83 R HA -0.120 4.231 4.340 0.018 0.000 0.238 83 R C 1.987 178.262 176.300 -0.040 0.000 1.136 83 R CA 1.734 57.809 56.100 -0.042 0.000 0.959 83 R CB -0.774 29.498 30.300 -0.047 0.000 0.856 83 R HN 0.159 nan 8.270 nan 0.000 0.437 84 A N -0.398 122.397 122.820 -0.041 0.000 1.877 84 A HA -0.103 4.228 4.320 0.018 0.000 0.216 84 A C 2.336 179.901 177.584 -0.031 0.000 1.186 84 A CA 1.840 53.855 52.037 -0.036 0.000 0.620 84 A CB -0.732 18.247 19.000 -0.036 0.000 0.822 84 A HN 0.186 nan 8.150 nan 0.000 0.443 85 V N -0.088 119.809 119.914 -0.029 0.000 2.515 85 V HA -0.285 3.845 4.120 0.018 0.000 0.250 85 V C 2.548 178.622 176.094 -0.032 0.000 1.058 85 V CA 2.113 64.398 62.300 -0.026 0.000 1.064 85 V CB -0.906 30.904 31.823 -0.022 0.000 0.675 85 V HN 0.642 nan 8.190 nan 0.000 0.461 86 Q N -0.277 119.502 119.800 -0.036 0.000 2.167 86 Q HA -0.054 4.297 4.340 0.018 0.000 0.202 86 Q C 1.807 177.777 176.000 -0.051 0.000 0.970 86 Q CA 1.158 56.935 55.803 -0.044 0.000 0.855 86 Q CB -0.124 28.589 28.738 -0.041 0.000 0.911 86 Q HN 0.530 nan 8.270 nan 0.000 0.438 87 L N -0.501 120.695 121.223 -0.044 0.000 2.645 87 L HA 0.173 4.524 4.340 0.018 0.000 0.234 87 L C 0.931 177.777 176.870 -0.040 0.000 1.165 87 L CA 0.313 55.126 54.840 -0.044 0.000 0.944 87 L CB -0.166 41.872 42.059 -0.036 0.000 1.149 87 L HN 0.428 nan 8.230 nan 0.000 0.446 88 G N -0.484 108.292 108.800 -0.040 0.000 2.176 88 G HA2 -0.233 3.738 3.960 0.018 0.000 0.253 88 G HA3 -0.233 3.738 3.960 0.018 0.000 0.253 88 G C 0.588 175.479 174.900 -0.014 0.000 0.979 88 G CA -0.114 44.969 45.100 -0.027 0.000 0.641 88 G HN 0.523 nan 8.290 nan 0.000 0.530 89 G N -1.272 107.518 108.800 -0.017 0.000 2.535 89 G HA2 0.598 4.569 3.960 0.018 0.000 0.282 89 G HA3 0.598 4.569 3.960 0.018 0.000 0.282 89 G C -0.399 174.495 174.900 -0.010 0.000 1.350 89 G CA 0.134 45.227 45.100 -0.012 0.000 1.039 89 G HN 0.990 nan 8.290 nan 0.000 0.509 90 V N 0.690 120.600 119.914 -0.007 0.000 2.409 90 V HA 0.554 4.685 4.120 0.018 0.000 0.290 90 V C 0.555 176.645 176.094 -0.007 0.000 1.017 90 V CA -0.805 61.492 62.300 -0.005 0.000 0.841 90 V CB 0.872 32.695 31.823 -0.000 0.000 1.003 90 V HN 1.043 nan 8.190 nan 0.000 0.426 91 A N 6.750 129.564 122.820 -0.009 0.000 2.492 91 A HA 0.585 4.916 4.320 0.018 0.000 0.254 91 A C -0.327 177.254 177.584 -0.004 0.000 1.091 91 A CA 0.179 52.209 52.037 -0.011 0.000 0.768 91 A CB -0.067 18.925 19.000 -0.013 0.000 1.028 91 A HN 0.810 nan 8.150 nan 0.000 0.498 92 L N 3.114 124.335 121.223 -0.002 0.000 2.298 92 L HA 0.602 4.953 4.340 0.018 0.000 0.284 92 L C 0.958 177.833 176.870 0.008 0.000 1.013 92 L CA -0.087 54.755 54.840 0.004 0.000 0.824 92 L CB 1.864 43.926 42.059 0.005 0.000 1.221 92 L HN 0.867 nan 8.230 nan 0.000 0.418 93 G N 0.621 109.428 108.800 0.012 0.000 4.908 93 G HA2 0.089 4.059 3.960 0.018 0.000 0.267 93 G HA3 0.089 4.059 3.960 0.018 0.000 0.267 93 G C 0.230 175.143 174.900 0.021 0.000 0.958 93 G CA -0.041 45.070 45.100 0.018 0.000 0.743 93 G HN 0.507 nan 8.290 nan 0.000 0.410 94 T N -2.905 111.661 114.554 0.020 0.000 2.904 94 T HA 0.335 4.696 4.350 0.018 0.000 0.290 94 T C 1.512 176.227 174.700 0.025 0.000 1.018 94 T CA 0.617 62.730 62.100 0.021 0.000 1.075 94 T CB 1.931 70.810 68.868 0.019 0.000 0.986 94 T HN -0.041 nan 8.240 nan 0.000 0.523 95 T N 1.158 115.729 114.554 0.028 0.000 2.737 95 T HA -0.191 4.170 4.350 0.018 0.000 0.269 95 T C 1.941 176.658 174.700 0.028 0.000 1.040 95 T CA 1.860 63.979 62.100 0.031 0.000 1.142 95 T CB -0.483 68.405 68.868 0.034 0.000 0.861 95 T HN 0.700 nan 8.240 nan 0.000 0.456 96 Q N 0.613 120.428 119.800 0.025 0.000 2.020 96 Q HA -0.051 4.300 4.340 0.018 0.000 0.202 96 Q C 2.539 178.552 176.000 0.022 0.000 0.982 96 Q CA 1.367 57.183 55.803 0.022 0.000 0.838 96 Q CB -1.286 27.463 28.738 0.019 0.000 0.899 96 Q HN 0.506 nan 8.270 nan 0.000 0.423 97 V N 1.930 121.857 119.914 0.020 0.000 2.343 97 V HA -0.232 3.898 4.120 0.018 0.000 0.247 97 V C 2.511 178.618 176.094 0.022 0.000 1.051 97 V CA 1.348 63.660 62.300 0.019 0.000 1.036 97 V CB -0.583 31.250 31.823 0.017 0.000 0.654 97 V HN 0.240 nan 8.190 nan 0.000 0.451 98 I N 0.960 121.546 120.570 0.026 0.000 2.163 98 I HA -0.251 3.930 4.170 0.018 0.000 0.243 98 I C 2.413 178.547 176.117 0.029 0.000 1.085 98 I CA 2.178 63.495 61.300 0.029 0.000 1.347 98 I CB -1.708 36.311 38.000 0.032 0.000 1.044 98 I HN 0.446 nan 8.210 nan 0.000 0.408 99 N N 0.686 119.404 118.700 0.029 0.000 2.205 99 N HA -0.197 4.553 4.740 0.018 0.000 0.186 99 N C 1.998 177.524 175.510 0.026 0.000 1.015 99 N CA 1.841 54.909 53.050 0.030 0.000 0.862 99 N CB -0.022 38.483 38.487 0.030 0.000 0.986 99 N HN 0.338 nan 8.380 nan 0.000 0.429 100 S N -0.072 115.642 115.700 0.023 0.000 2.311 100 S HA -0.000 4.480 4.470 0.018 0.000 0.209 100 S C 1.351 175.963 174.600 0.020 0.000 1.029 100 S CA 0.685 58.897 58.200 0.020 0.000 0.968 100 S CB -0.223 62.987 63.200 0.018 0.000 0.946 100 S HN 0.224 nan 8.310 nan 0.000 0.450 101 K N 1.969 122.381 120.400 0.019 0.000 2.551 101 K HA 0.095 4.426 4.320 0.018 0.000 0.192 101 K C 0.701 177.314 176.600 0.021 0.000 1.027 101 K CA 0.104 56.403 56.287 0.019 0.000 1.059 101 K CB -1.205 31.306 32.500 0.017 0.000 0.831 101 K HN 0.447 nan 8.250 nan 0.000 0.508 102 T N 3.575 118.143 114.554 0.023 0.000 2.888 102 T HA 0.108 4.468 4.350 0.018 0.000 0.301 102 T C -1.580 173.133 174.700 0.021 0.000 1.001 102 T CA -1.237 60.877 62.100 0.024 0.000 1.147 102 T CB 0.835 69.719 68.868 0.027 0.000 0.931 102 T HN 0.073 nan 8.240 nan 0.000 0.541 103 P HA 0.248 nan 4.420 nan 0.000 0.262 103 P C -0.294 177.015 177.300 0.015 0.000 1.304 103 P CA -0.014 63.095 63.100 0.015 0.000 0.859 103 P CB 0.219 31.927 31.700 0.012 0.000 1.310 104 L N 0.843 122.077 121.223 0.018 0.000 2.265 104 L HA 0.352 4.702 4.340 0.018 0.000 0.289 104 L C 0.857 177.754 176.870 0.045 0.000 1.033 104 L CA -0.943 53.914 54.840 0.028 0.000 0.814 104 L CB 1.348 43.419 42.059 0.021 0.000 1.203 104 L HN -0.132 nan 8.230 nan 0.000 0.423 105 K N 2.920 123.347 120.400 0.045 0.000 2.491 105 K HA -0.021 4.309 4.320 0.018 0.000 0.279 105 K C 0.448 177.089 176.600 0.068 0.000 1.026 105 K CA 0.016 56.329 56.287 0.044 0.000 1.070 105 K CB 0.588 33.105 32.500 0.027 0.000 0.887 105 K HN 0.614 nan 8.250 nan 0.000 0.481 106 S N 3.771 119.509 115.700 0.064 0.000 2.593 106 S HA -0.204 4.277 4.470 0.018 0.000 0.303 106 S C -0.568 174.101 174.600 0.115 0.000 1.267 106 S CA -0.007 58.248 58.200 0.091 0.000 1.047 106 S CB 0.024 63.262 63.200 0.064 0.000 0.777 106 S HN 0.470 nan 8.310 nan 0.000 0.498 107 Y N 6.429 126.755 120.300 0.044 0.000 2.335 107 Y HA 0.385 4.948 4.550 0.020 0.000 0.331 107 Y C -1.625 174.304 175.900 0.049 0.000 1.094 107 Y CA -1.996 56.138 58.100 0.055 0.000 1.253 107 Y CB 0.744 39.252 38.460 0.079 0.000 1.203 107 Y HN 0.543 nan 8.280 nan 0.000 0.508 108 P HA -0.017 nan 4.420 nan 0.000 0.263 108 P C -0.266 177.025 177.300 -0.014 0.000 1.195 108 P CA 0.477 63.462 63.100 -0.193 0.000 0.762 108 P CB 0.801 32.300 31.700 -0.336 0.000 0.799 109 L N 2.244 123.489 121.223 0.038 0.000 2.685 109 L HA 0.125 4.475 4.340 0.018 0.000 0.233 109 L C 1.028 177.904 176.870 0.010 0.000 1.173 109 L CA 0.271 55.165 54.840 0.090 0.000 0.961 109 L CB -0.413 41.707 42.059 0.102 0.000 1.217 109 L HN 0.397 nan 8.230 nan 0.000 0.478 110 D N -0.415 119.929 120.400 -0.094 0.000 2.525 110 D HA 0.074 4.724 4.640 0.018 0.000 0.231 110 D C 0.528 176.587 176.300 -0.402 0.000 1.216 110 D CA -0.220 53.690 54.000 -0.150 0.000 0.813 110 D CB 0.539 41.327 40.800 -0.020 0.000 1.108 110 D HN 0.256 nan 8.370 nan 0.000 0.524 111 I N 0.504 120.804 120.570 -0.449 0.000 2.532 111 I HA 0.173 4.354 4.170 0.018 0.000 0.292 111 I C 0.133 175.838 176.117 -0.686 0.000 1.014 111 I CA -0.196 60.816 61.300 -0.479 0.000 1.340 111 I CB 1.038 38.754 38.000 -0.474 0.000 1.422 111 I HN -0.077 nan 8.210 nan 0.000 0.528 112 H N 3.876 122.909 119.070 -0.062 0.000 3.329 112 H HA 0.124 4.690 4.556 0.016 0.000 0.234 112 H C 0.061 175.486 175.328 0.162 0.000 0.957 112 H CA -0.296 55.831 56.048 0.131 0.000 1.066 112 H CB 0.019 29.834 29.762 0.089 0.000 1.435 112 H HN 0.584 nan 8.280 nan 0.000 0.513 113 N N 1.429 120.222 118.700 0.154 0.000 2.454 113 N HA -0.026 4.725 4.740 0.018 0.000 0.254 113 N C 1.450 177.085 175.510 0.210 0.000 1.228 113 N CA 0.127 53.265 53.050 0.146 0.000 0.900 113 N CB 1.315 39.845 38.487 0.072 0.000 1.089 113 N HN -0.187 nan 8.380 nan 0.000 0.449 114 V N 2.118 122.162 119.914 0.217 0.000 2.324 114 V HA -0.277 3.854 4.120 0.018 0.000 0.250 114 V C 2.145 178.349 176.094 0.183 0.000 1.060 114 V CA 1.688 64.130 62.300 0.236 0.000 1.042 114 V CB -0.609 31.323 31.823 0.182 0.000 0.650 114 V HN 0.732 nan 8.190 nan 0.000 0.450 115 Q N -0.614 119.254 119.800 0.114 0.000 2.119 115 Q HA -0.186 4.164 4.340 0.018 0.000 0.201 115 Q C 2.052 178.091 176.000 0.065 0.000 0.972 115 Q CA 1.518 57.368 55.803 0.078 0.000 0.847 115 Q CB -0.513 28.255 28.738 0.050 0.000 0.903 115 Q HN 0.648 nan 8.270 nan 0.000 0.433 116 D N 0.092 120.509 120.400 0.029 0.000 2.084 116 D HA -0.154 4.497 4.640 0.018 0.000 0.194 116 D C 1.914 178.202 176.300 -0.021 0.000 0.990 116 D CA 1.066 55.038 54.000 -0.046 0.000 0.826 116 D CB -0.317 40.398 40.800 -0.142 0.000 0.971 116 D HN 0.334 nan 8.370 nan 0.000 0.453 117 H N 0.011 119.143 119.070 0.102 0.000 2.319 117 H HA -0.086 4.482 4.556 0.019 0.000 0.299 117 H C 2.266 177.694 175.328 0.168 0.000 1.092 117 H CA 0.624 56.787 56.048 0.192 0.000 1.302 117 H CB -0.466 29.424 29.762 0.214 0.000 1.373 117 H HN 0.074 nan 8.280 nan 0.000 0.497 118 L N 1.428 122.794 121.223 0.239 0.000 2.013 118 L HA -0.205 4.145 4.340 0.018 0.000 0.212 118 L C 2.382 179.323 176.870 0.120 0.000 1.073 118 L CA 1.752 56.679 54.840 0.144 0.000 0.753 118 L CB -0.513 41.602 42.059 0.094 0.000 0.890 118 L HN 0.128 nan 8.230 nan 0.000 0.432 119 K N -1.132 119.325 120.400 0.096 0.000 2.026 119 K HA -0.219 4.111 4.320 0.018 0.000 0.208 119 K C 2.072 178.726 176.600 0.091 0.000 1.048 119 K CA 1.465 57.795 56.287 0.072 0.000 0.929 119 K CB -0.142 32.381 32.500 0.039 0.000 0.713 119 K HN 0.159 nan 8.250 nan 0.000 0.439 120 E N 1.157 121.415 120.200 0.095 0.000 2.085 120 E HA -0.141 4.219 4.350 0.018 0.000 0.194 120 E C 1.806 178.560 176.600 0.257 0.000 0.994 120 E CA 1.050 57.513 56.400 0.104 0.000 0.801 120 E CB -0.080 29.599 29.700 -0.035 0.000 0.743 120 E HN 0.178 nan 8.360 nan 0.000 0.453 121 L N -0.403 121.017 121.223 0.328 0.000 2.027 121 L HA -0.140 4.210 4.340 0.018 0.000 0.206 121 L C 2.485 179.529 176.870 0.290 0.000 1.074 121 L CA 1.018 56.069 54.840 0.353 0.000 0.745 121 L CB -0.600 41.608 42.059 0.248 0.000 0.898 121 L HN 0.203 nan 8.230 nan 0.000 0.433 122 A N 0.107 123.026 122.820 0.166 0.000 1.927 122 A HA -0.294 4.036 4.320 0.018 0.000 0.220 122 A C 1.923 179.602 177.584 0.158 0.000 1.185 122 A CA 2.333 54.447 52.037 0.129 0.000 0.639 122 A CB -0.646 18.407 19.000 0.089 0.000 0.820 122 A HN 0.389 nan 8.150 nan 0.000 0.451 123 D N -0.598 119.885 120.400 0.140 0.000 2.078 123 D HA -0.134 4.516 4.640 0.018 0.000 0.193 123 D C 2.228 178.600 176.300 0.120 0.000 0.990 123 D CA 1.231 55.296 54.000 0.109 0.000 0.827 123 D CB -0.358 40.491 40.800 0.081 0.000 0.975 123 D HN 0.288 nan 8.370 nan 0.000 0.451 124 R N 0.039 120.633 120.500 0.156 0.000 2.105 124 R HA -0.150 4.201 4.340 0.018 0.000 0.239 124 R C 2.391 178.720 176.300 0.047 0.000 1.135 124 R CA 0.790 56.954 56.100 0.106 0.000 0.967 124 R CB -1.177 29.207 30.300 0.139 0.000 0.861 124 R HN 0.393 nan 8.270 nan 0.000 0.442 125 Y N 1.110 121.411 120.300 0.002 0.000 2.200 125 Y HA -0.115 4.445 4.550 0.016 0.000 0.290 125 Y C 2.602 178.474 175.900 -0.046 0.000 1.137 125 Y CA 1.307 59.382 58.100 -0.043 0.000 1.163 125 Y CB -0.534 37.911 38.460 -0.026 0.000 0.988 125 Y HN 0.121 nan 8.280 nan 0.000 0.518 126 A N 0.110 123.015 122.820 0.141 0.000 1.908 126 A HA -0.191 4.139 4.320 0.018 0.000 0.218 126 A C 2.254 179.852 177.584 0.023 0.000 1.181 126 A CA 1.828 53.909 52.037 0.072 0.000 0.627 126 A CB -1.047 17.996 19.000 0.071 0.000 0.818 126 A HN 0.485 nan 8.150 nan 0.000 0.445 127 I N -0.414 120.163 120.570 0.012 0.000 2.142 127 I HA -0.238 3.942 4.170 0.018 0.000 0.240 127 I C 2.377 178.471 176.117 -0.038 0.000 1.078 127 I CA 1.502 62.796 61.300 -0.009 0.000 1.343 127 I CB -0.408 37.588 38.000 -0.007 0.000 1.046 127 I HN 0.181 nan 8.210 nan 0.000 0.405 128 V N 1.017 120.874 119.914 -0.095 0.000 2.307 128 V HA -0.274 3.856 4.120 0.018 0.000 0.245 128 V C 2.717 178.741 176.094 -0.116 0.000 1.045 128 V CA 1.863 64.072 62.300 -0.152 0.000 1.024 128 V CB -1.221 30.379 31.823 -0.372 0.000 0.651 128 V HN 0.489 nan 8.190 nan 0.000 0.449 129 A N 0.759 123.514 122.820 -0.108 0.000 1.859 129 A HA -0.324 4.007 4.320 0.018 0.000 0.217 129 A C 2.081 179.643 177.584 -0.037 0.000 1.198 129 A CA 2.639 54.635 52.037 -0.069 0.000 0.629 129 A CB -0.995 17.992 19.000 -0.021 0.000 0.830 129 A HN 0.700 nan 8.150 nan 0.000 0.446 130 N N -0.626 118.061 118.700 -0.021 0.000 2.058 130 N HA -0.183 4.567 4.740 0.018 0.000 0.191 130 N C 1.698 177.202 175.510 -0.010 0.000 1.037 130 N CA 1.134 54.176 53.050 -0.012 0.000 0.848 130 N CB -0.257 38.228 38.487 -0.004 0.000 1.021 130 N HN 0.558 nan 8.380 nan 0.000 0.422 131 D N 1.144 121.541 120.400 -0.006 0.000 2.116 131 D HA -0.149 4.502 4.640 0.018 0.000 0.193 131 D C 1.911 178.218 176.300 0.012 0.000 0.998 131 D CA 0.748 54.751 54.000 0.004 0.000 0.836 131 D CB -0.413 40.393 40.800 0.011 0.000 0.951 131 D HN 0.023 nan 8.370 nan 0.000 0.449 132 V N 0.522 120.452 119.914 0.027 0.000 2.407 132 V HA -0.178 3.953 4.120 0.018 0.000 0.248 132 V C 2.684 178.777 176.094 -0.003 0.000 1.055 132 V CA 2.229 64.553 62.300 0.039 0.000 1.049 132 V CB -0.461 31.429 31.823 0.112 0.000 0.662 132 V HN 0.181 nan 8.190 nan 0.000 0.455 133 R N -0.438 120.053 120.500 -0.016 0.000 2.120 133 R HA -0.145 4.206 4.340 0.018 0.000 0.234 133 R C 2.279 178.564 176.300 -0.024 0.000 1.123 133 R CA 1.419 57.501 56.100 -0.029 0.000 0.975 133 R CB -0.060 30.221 30.300 -0.033 0.000 0.866 133 R HN 0.400 nan 8.270 nan 0.000 0.446 134 K N 0.055 120.445 120.400 -0.017 0.000 2.021 134 K HA 0.031 4.362 4.320 0.018 0.000 0.205 134 K C 2.047 178.637 176.600 -0.016 0.000 1.047 134 K CA 1.203 57.481 56.287 -0.015 0.000 0.943 134 K CB -0.636 31.858 32.500 -0.010 0.000 0.725 134 K HN 0.201 nan 8.250 nan 0.000 0.439 135 A N 2.034 124.846 122.820 -0.013 0.000 2.054 135 A HA -0.200 4.130 4.320 0.018 0.000 0.223 135 A C 2.247 179.816 177.584 -0.026 0.000 1.169 135 A CA 1.426 53.453 52.037 -0.017 0.000 0.655 135 A CB -0.901 18.090 19.000 -0.014 0.000 0.812 135 A HN 0.257 nan 8.150 nan 0.000 0.462 136 I N -0.642 119.911 120.570 -0.029 0.000 2.127 136 I HA -0.231 3.949 4.170 0.018 0.000 0.241 136 I C 2.651 178.751 176.117 -0.029 0.000 1.075 136 I CA 1.436 62.716 61.300 -0.034 0.000 1.334 136 I CB -0.770 37.208 38.000 -0.038 0.000 1.040 136 I HN 0.399 nan 8.210 nan 0.000 0.405 137 G N -0.373 108.412 108.800 -0.025 0.000 2.598 137 G HA2 -0.200 3.771 3.960 0.018 0.000 0.215 137 G HA3 -0.200 3.771 3.960 0.018 0.000 0.215 137 G C 1.508 176.397 174.900 -0.019 0.000 1.131 137 G CA 0.281 45.368 45.100 -0.022 0.000 0.785 137 G HN 0.458 nan 8.290 nan 0.000 0.539 138 E N 0.100 120.288 120.200 -0.019 0.000 2.385 138 E HA 0.296 4.656 4.350 0.018 0.000 0.194 138 E C 1.241 177.830 176.600 -0.019 0.000 1.013 138 E CA -0.090 56.300 56.400 -0.017 0.000 0.866 138 E CB 0.073 29.763 29.700 -0.015 0.000 0.832 138 E HN 0.289 nan 8.360 nan 0.000 0.500 139 A N 1.240 124.046 122.820 -0.023 0.000 2.354 139 A HA 0.165 4.496 4.320 0.018 0.000 0.281 139 A C 0.467 178.037 177.584 -0.023 0.000 1.174 139 A CA -0.313 51.709 52.037 -0.026 0.000 0.828 139 A CB 0.534 19.515 19.000 -0.032 0.000 1.099 139 A HN 0.134 nan 8.150 nan 0.000 0.516 140 K N 1.210 121.597 120.400 -0.021 0.000 2.305 140 K HA -0.034 4.296 4.320 0.018 0.000 0.199 140 K C -0.036 176.552 176.600 -0.020 0.000 1.047 140 K CA 0.520 56.796 56.287 -0.019 0.000 0.976 140 K CB 0.149 32.640 32.500 -0.016 0.000 0.765 140 K HN 0.772 nan 8.250 nan 0.000 0.474 141 D N 1.719 122.105 120.400 -0.023 0.000 2.336 141 D HA -0.024 4.627 4.640 0.018 0.000 0.249 141 D C 0.441 176.726 176.300 -0.025 0.000 1.213 141 D CA 0.013 53.998 54.000 -0.024 0.000 0.870 141 D CB 0.672 41.456 40.800 -0.027 0.000 1.076 141 D HN -0.008 nan 8.370 nan 0.000 0.483 142 D N 3.379 123.765 120.400 -0.023 0.000 2.160 142 D HA -0.223 4.427 4.640 0.018 0.000 0.189 142 D C 1.001 177.286 176.300 -0.025 0.000 1.003 142 D CA 1.296 55.283 54.000 -0.023 0.000 0.846 142 D CB 0.122 40.910 40.800 -0.020 0.000 0.949 142 D HN 0.559 nan 8.370 nan 0.000 0.446 143 D N 0.148 120.532 120.400 -0.025 0.000 2.106 143 D HA -0.123 4.527 4.640 0.018 0.000 0.191 143 D C 2.151 178.431 176.300 -0.032 0.000 0.997 143 D CA 1.567 55.551 54.000 -0.027 0.000 0.834 143 D CB -0.746 40.038 40.800 -0.027 0.000 0.956 143 D HN 0.188 nan 8.370 nan 0.000 0.448 144 T N 0.753 115.286 114.554 -0.036 0.000 2.720 144 T HA -0.159 4.201 4.350 0.018 0.000 0.268 144 T C 2.000 176.672 174.700 -0.047 0.000 1.037 144 T CA 1.665 63.739 62.100 -0.044 0.000 1.144 144 T CB -0.422 68.420 68.868 -0.044 0.000 0.864 144 T HN 0.234 nan 8.240 nan 0.000 0.444 145 A N 1.568 124.364 122.820 -0.039 0.000 1.908 145 A HA -0.207 4.123 4.320 0.018 0.000 0.218 145 A C 2.095 179.654 177.584 -0.042 0.000 1.181 145 A CA 2.246 54.259 52.037 -0.039 0.000 0.627 145 A CB -0.964 18.017 19.000 -0.032 0.000 0.818 145 A HN 0.542 nan 8.150 nan 0.000 0.445 146 D N -0.320 120.059 120.400 -0.036 0.000 2.084 146 D HA -0.142 4.508 4.640 0.018 0.000 0.194 146 D C 1.775 178.054 176.300 -0.034 0.000 0.990 146 D CA 1.602 55.583 54.000 -0.031 0.000 0.826 146 D CB -0.225 40.561 40.800 -0.023 0.000 0.971 146 D HN 0.471 nan 8.370 nan 0.000 0.453 147 I N 0.152 120.700 120.570 -0.036 0.000 2.113 147 I HA -0.319 3.862 4.170 0.018 0.000 0.242 147 I C 2.357 178.431 176.117 -0.071 0.000 1.064 147 I CA 1.005 62.282 61.300 -0.037 0.000 1.320 147 I CB -0.367 37.602 38.000 -0.052 0.000 1.028 147 I HN 0.178 nan 8.210 nan 0.000 0.406 148 L N -0.222 120.948 121.223 -0.089 0.000 2.141 148 L HA -0.174 4.177 4.340 0.018 0.000 0.209 148 L C 2.573 179.381 176.870 -0.103 0.000 1.094 148 L CA 1.330 56.103 54.840 -0.111 0.000 0.763 148 L CB -0.889 41.118 42.059 -0.085 0.000 0.908 148 L HN 0.278 nan 8.230 nan 0.000 0.437 149 T N -0.092 114.416 114.554 -0.077 0.000 2.737 149 T HA -0.127 4.233 4.350 0.018 0.000 0.265 149 T C 2.077 176.725 174.700 -0.087 0.000 1.038 149 T CA 1.280 63.337 62.100 -0.072 0.000 1.144 149 T CB -0.213 68.625 68.868 -0.050 0.000 0.866 149 T HN 0.431 nan 8.240 nan 0.000 0.434 150 A N 1.508 124.288 122.820 -0.067 0.000 1.902 150 A HA 0.162 4.493 4.320 0.018 0.000 0.217 150 A C 2.637 180.124 177.584 -0.162 0.000 1.181 150 A CA 1.834 53.853 52.037 -0.030 0.000 0.623 150 A CB -1.114 17.927 19.000 0.067 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 A N -0.810 121.784 122.820 -0.377 0.000 1.877 151 A HA -0.107 4.224 4.320 0.018 0.000 0.216 151 A C 2.510 179.841 177.584 -0.422 0.000 1.186 151 A CA 2.224 53.746 52.037 -0.857 0.000 0.620 151 A CB -1.051 17.613 19.000 -0.561 0.000 0.822 151 A HN 0.588 nan 8.150 nan 0.000 0.443 152 S N -0.760 114.809 115.700 -0.218 0.000 2.356 152 S HA -0.234 4.247 4.470 0.018 0.000 0.223 152 S C 2.188 176.670 174.600 -0.196 0.000 1.032 152 S CA 1.745 59.851 58.200 -0.156 0.000 1.005 152 S CB -0.382 62.759 63.200 -0.098 0.000 0.867 152 S HN 0.555 nan 8.310 nan 0.000 0.449 153 R N 0.741 121.137 120.500 -0.173 0.000 2.119 153 R HA -0.144 4.207 4.340 0.018 0.000 0.246 153 R C 1.852 178.012 176.300 -0.233 0.000 1.146 153 R CA 2.240 58.246 56.100 -0.156 0.000 0.962 153 R CB -0.475 29.763 30.300 -0.103 0.000 0.863 153 R HN 0.406 nan 8.270 nan 0.000 0.442 154 D N -0.435 119.768 120.400 -0.328 0.000 2.084 154 D HA -0.103 4.548 4.640 0.018 0.000 0.196 154 D C 1.842 177.527 176.300 -1.026 0.000 0.985 154 D CA 1.009 54.632 54.000 -0.628 0.000 0.826 154 D CB -0.126 40.388 40.800 -0.477 0.000 0.978 154 D HN 0.131 nan 8.370 nan 0.000 0.456 155 L N 0.873 121.685 121.223 -0.686 0.000 2.079 155 L HA -0.176 4.175 4.340 0.018 0.000 0.210 155 L C 1.708 178.439 176.870 -0.231 0.000 1.081 155 L CA 1.314 55.883 54.840 -0.452 0.000 0.752 155 L CB -0.230 41.673 42.059 -0.260 0.000 0.896 155 L HN -0.062 nan 8.230 nan 0.000 0.433 156 D N -0.899 119.383 120.400 -0.197 0.000 2.224 156 D HA -0.167 4.483 4.640 0.018 0.000 0.205 156 D C 2.127 178.414 176.300 -0.022 0.000 0.965 156 D CA 0.765 54.715 54.000 -0.083 0.000 0.852 156 D CB 0.034 40.781 40.800 -0.089 0.000 0.947 156 D HN 0.293 nan 8.370 nan 0.000 0.494 157 K N -0.070 120.264 120.400 -0.110 0.000 2.044 157 K HA -0.049 4.282 4.320 0.018 0.000 0.204 157 K C 2.064 178.697 176.600 0.054 0.000 1.049 157 K CA 0.590 56.892 56.287 0.024 0.000 0.945 157 K CB -0.183 32.257 32.500 -0.099 0.000 0.724 157 K HN 0.117 nan 8.250 nan 0.000 0.440 158 F N 1.028 120.784 119.950 -0.324 0.000 2.069 158 F HA -0.270 4.268 4.527 0.018 0.000 0.298 158 F C 2.387 177.941 175.800 -0.409 0.000 1.113 158 F CA 0.171 57.748 58.000 -0.704 0.000 1.214 158 F CB -0.346 38.059 39.000 -0.992 0.000 0.978 158 F HN 0.120 nan 8.300 nan 0.000 0.474 159 L N 0.603 121.838 121.223 0.020 0.000 1.990 159 L HA -0.269 4.081 4.340 0.018 0.000 0.213 159 L C 2.181 179.146 176.870 0.157 0.000 1.072 159 L CA 1.991 56.866 54.840 0.057 0.000 0.755 159 L CB -1.277 40.848 42.059 0.109 0.000 0.889 159 L HN 0.378 nan 8.230 nan 0.000 0.432 160 W N -0.056 121.264 121.300 0.034 0.000 2.321 160 W HA -0.272 4.399 4.660 0.018 0.000 0.306 160 W C 2.300 178.971 176.519 0.253 0.000 1.217 160 W CA 1.975 59.382 57.345 0.103 0.000 1.257 160 W CB -1.008 28.493 29.460 0.068 0.000 1.145 160 W HN 0.234 nan 8.180 nan 0.000 0.509 161 F N 0.164 119.978 119.950 -0.227 0.000 2.102 161 F HA -0.250 4.287 4.527 0.016 0.000 0.298 161 F C 2.428 178.125 175.800 -0.171 0.000 1.105 161 F CA 1.422 59.199 58.000 -0.372 0.000 1.239 161 F CB -0.475 38.478 39.000 -0.077 0.000 0.991 161 F HN -0.194 nan 8.300 nan 0.000 0.474 162 I N 0.223 120.861 120.570 0.113 0.000 2.099 162 I HA -0.322 3.858 4.170 0.018 0.000 0.239 162 I C 2.244 178.372 176.117 0.018 0.000 1.066 162 I CA 1.582 62.898 61.300 0.026 0.000 1.324 162 I CB -0.672 37.282 38.000 -0.077 0.000 1.037 162 I HN 0.161 nan 8.210 nan 0.000 0.401 163 E N 0.605 120.837 120.200 0.053 0.000 2.097 163 E HA -0.214 4.146 4.350 0.018 0.000 0.196 163 E C 2.233 178.865 176.600 0.053 0.000 1.000 163 E CA 1.681 58.125 56.400 0.074 0.000 0.804 163 E CB -0.114 29.664 29.700 0.130 0.000 0.740 163 E HN 0.370 nan 8.360 nan 0.000 0.454 164 S N 0.629 116.340 115.700 0.018 0.000 2.507 164 S HA -0.071 4.410 4.470 0.018 0.000 0.235 164 S C 1.220 175.782 174.600 -0.064 0.000 0.988 164 S CA 0.699 58.885 58.200 -0.024 0.000 0.944 164 S CB -0.157 62.957 63.200 -0.144 0.000 0.762 164 S HN 0.268 nan 8.310 nan 0.000 0.526 165 N N 0.302 118.959 118.700 -0.072 0.000 2.336 165 N HA 0.251 5.001 4.740 0.018 0.000 0.189 165 N C -0.201 175.296 175.510 -0.022 0.000 1.113 165 N CA 0.088 53.095 53.050 -0.072 0.000 0.858 165 N CB 0.238 38.669 38.487 -0.094 0.000 0.970 165 N HN 0.336 nan 8.380 nan 0.000 0.471 166 I N 1.635 122.206 120.570 0.002 0.000 2.471 166 I HA 0.017 4.197 4.170 0.018 0.000 0.286 166 I C 0.713 176.841 176.117 0.019 0.000 1.079 166 I CA -0.110 61.203 61.300 0.021 0.000 1.398 166 I CB 0.689 38.709 38.000 0.034 0.000 1.403 166 I HN 0.146 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.361 4.350 0.018 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.709 29.700 0.016 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440