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 1hkq_1_B DATA FIRST_RESID 8 DATA SEQUENCE QSNKLIESSH TLTLNEKRLV LCAASLIDSR KPLPKDGYLT IRADTFAEVF DATA SEQUENCE GIDVKHAYAA LDDAATKLFN RDIRRYVKGK VVERMRWVFH VKYREGQGCV DATA SEQUENCE ELGFSPTIIP HLTMLHKEFT SYQLK 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.967 176.000 -0.054 0.000 1.003 8 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 8 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 9 S N 0.940 116.585 115.700 -0.090 0.000 2.954 9 S HA 0.117 4.587 4.470 0.000 0.000 0.234 9 S C 0.293 174.800 174.600 -0.155 0.000 0.978 9 S CA 0.145 58.215 58.200 -0.218 0.000 1.045 9 S CB -0.706 62.255 63.200 -0.398 0.000 0.807 9 S HN 0.324 nan 8.310 nan 0.000 0.508 10 N N 0.950 119.610 118.700 -0.067 0.000 2.322 10 N HA 0.116 4.856 4.740 0.000 0.000 0.194 10 N C 1.030 176.541 175.510 0.001 0.000 1.126 10 N CA 0.040 53.079 53.050 -0.019 0.000 0.845 10 N CB 0.326 38.816 38.487 0.006 0.000 0.976 10 N HN 0.304 nan 8.380 nan 0.000 0.475 11 K N 0.444 120.826 120.400 -0.029 0.000 2.314 11 K HA 0.204 4.524 4.320 0.000 0.000 0.198 11 K C 1.869 178.474 176.600 0.009 0.000 1.045 11 K CA 0.068 56.355 56.287 -0.000 0.000 0.988 11 K CB 0.197 32.681 32.500 -0.026 0.000 0.783 11 K HN 0.222 nan 8.250 nan 0.000 0.484 12 L N 0.277 121.478 121.223 -0.037 0.000 2.156 12 L HA -0.078 4.262 4.340 0.000 0.000 0.208 12 L C 1.849 178.822 176.870 0.172 0.000 1.095 12 L CA 0.774 55.626 54.840 0.020 0.000 0.770 12 L CB -0.433 41.595 42.059 -0.051 0.000 0.914 12 L HN 0.008 nan 8.230 nan 0.000 0.439 13 I N -0.589 120.030 120.570 0.082 0.000 2.406 13 I HA -0.178 3.992 4.170 0.000 0.000 0.249 13 I C 2.562 178.634 176.117 -0.076 0.000 1.122 13 I CA 1.096 62.400 61.300 0.007 0.000 1.431 13 I CB -0.489 37.511 38.000 0.001 0.000 1.087 13 I HN 0.189 nan 8.210 nan 0.000 0.424 14 E N 0.908 121.167 120.200 0.098 0.000 2.204 14 E HA -0.172 4.178 4.350 0.000 0.000 0.194 14 E C 2.120 178.904 176.600 0.307 0.000 0.989 14 E CA 1.481 58.053 56.400 0.286 0.000 0.824 14 E CB 0.155 29.968 29.700 0.188 0.000 0.756 14 E HN 0.589 nan 8.360 nan 0.000 0.477 15 S N -0.281 115.550 115.700 0.218 0.000 2.470 15 S HA -0.062 4.408 4.470 0.000 0.000 0.222 15 S C 2.039 176.831 174.600 0.320 0.000 1.024 15 S CA 0.694 59.066 58.200 0.286 0.000 0.931 15 S CB -0.112 63.270 63.200 0.304 0.000 0.791 15 S HN 0.211 nan 8.310 nan 0.000 0.513 16 S N 1.175 117.027 115.700 0.254 0.000 2.537 16 S HA -0.113 4.357 4.470 0.000 0.000 0.240 16 S C 1.516 176.103 174.600 -0.021 0.000 0.981 16 S CA 0.607 58.890 58.200 0.138 0.000 0.948 16 S CB -0.922 62.363 63.200 0.142 0.000 0.759 16 S HN 0.654 nan 8.310 nan 0.000 0.531 17 H N 1.534 120.654 119.070 0.084 0.000 2.403 17 H HA 0.053 4.609 4.556 0.000 0.000 0.298 17 H C 2.125 177.466 175.328 0.022 0.000 1.059 17 H CA 1.737 57.796 56.048 0.018 0.000 1.363 17 H CB -0.758 29.012 29.762 0.012 0.000 1.410 17 H HN 0.473 nan 8.280 nan 0.000 0.528 18 T N 1.927 116.589 114.554 0.180 0.000 2.881 18 T HA -0.020 4.330 4.350 0.000 0.000 0.270 18 T C 1.235 175.966 174.700 0.051 0.000 1.068 18 T CA 0.221 62.389 62.100 0.113 0.000 1.131 18 T CB -0.321 68.630 68.868 0.139 0.000 0.871 18 T HN 0.072 nan 8.240 nan 0.000 0.479 19 L N 2.546 123.775 121.223 0.010 0.000 2.461 19 L HA 0.185 4.525 4.340 0.000 0.000 0.272 19 L C 1.245 178.088 176.870 -0.046 0.000 1.197 19 L CA -0.624 54.173 54.840 -0.072 0.000 0.836 19 L CB -0.141 41.807 42.059 -0.186 0.000 1.105 19 L HN 0.194 nan 8.230 nan 0.000 0.477 20 T N -0.815 113.704 114.554 -0.059 0.000 2.788 20 T HA 0.157 4.507 4.350 0.000 0.000 0.287 20 T C 1.030 175.692 174.700 -0.062 0.000 1.007 20 T CA -0.776 61.296 62.100 -0.047 0.000 1.005 20 T CB 1.142 69.984 68.868 -0.044 0.000 1.012 20 T HN 0.507 nan 8.240 nan 0.000 0.530 21 L N 1.309 122.499 121.223 -0.057 0.000 1.991 21 L HA -0.211 4.129 4.340 0.000 0.000 0.221 21 L C 2.362 179.154 176.870 -0.130 0.000 1.079 21 L CA 2.065 56.858 54.840 -0.078 0.000 0.778 21 L CB -1.036 40.979 42.059 -0.073 0.000 0.893 21 L HN 0.680 nan 8.230 nan 0.000 0.437 22 N N -0.283 118.350 118.700 -0.112 0.000 2.104 22 N HA -0.213 4.527 4.740 0.000 0.000 0.190 22 N C 1.721 177.171 175.510 -0.100 0.000 1.024 22 N CA 1.836 54.827 53.050 -0.098 0.000 0.853 22 N CB -0.281 38.197 38.487 -0.015 0.000 1.008 22 N HN 0.584 nan 8.380 nan 0.000 0.424 23 E N 1.169 121.300 120.200 -0.116 0.000 2.038 23 E HA -0.136 4.214 4.350 0.000 0.000 0.195 23 E C 1.887 178.368 176.600 -0.198 0.000 1.000 23 E CA 0.966 57.269 56.400 -0.163 0.000 0.803 23 E CB -0.044 29.542 29.700 -0.191 0.000 0.750 23 E HN 0.342 nan 8.360 nan 0.000 0.448 24 K N 0.581 120.880 120.400 -0.168 0.000 2.113 24 K HA -0.186 4.134 4.320 0.000 0.000 0.208 24 K C 2.227 178.653 176.600 -0.289 0.000 1.047 24 K CA 1.179 57.374 56.287 -0.154 0.000 0.928 24 K CB -0.152 32.363 32.500 0.025 0.000 0.716 24 K HN 0.046 nan 8.250 nan 0.000 0.446 25 R N 0.629 120.950 120.500 -0.299 0.000 2.075 25 R HA -0.032 4.308 4.340 0.000 0.000 0.232 25 R C 2.435 178.655 176.300 -0.133 0.000 1.126 25 R CA 0.840 56.675 56.100 -0.442 0.000 0.963 25 R CB -0.303 29.408 30.300 -0.982 0.000 0.858 25 R HN 0.113 nan 8.270 nan 0.000 0.435 26 L N 0.221 121.427 121.223 -0.028 0.000 1.989 26 L HA -0.231 4.109 4.340 0.000 0.000 0.211 26 L C 2.231 179.127 176.870 0.044 0.000 1.071 26 L CA 1.300 56.169 54.840 0.049 0.000 0.749 26 L CB -0.359 41.679 42.059 -0.035 0.000 0.890 26 L HN 0.063 nan 8.230 nan 0.000 0.431 27 V N -0.537 119.344 119.914 -0.054 0.000 2.594 27 V HA -0.262 3.858 4.120 0.000 0.000 0.253 27 V C 2.154 178.154 176.094 -0.157 0.000 1.069 27 V CA 1.351 63.623 62.300 -0.048 0.000 1.082 27 V CB -0.332 31.396 31.823 -0.159 0.000 0.680 27 V HN 0.326 nan 8.190 nan 0.000 0.469 28 L N -0.634 120.438 121.223 -0.251 0.000 2.102 28 L HA -0.030 4.310 4.340 0.000 0.000 0.202 28 L C 2.415 179.275 176.870 -0.016 0.000 1.076 28 L CA 1.851 56.532 54.840 -0.266 0.000 0.761 28 L CB -0.856 40.981 42.059 -0.370 0.000 0.921 28 L HN 0.346 nan 8.230 nan 0.000 0.444 29 C N -0.126 119.250 119.300 0.127 0.000 2.398 29 C HA -0.172 4.288 4.460 0.000 0.000 0.276 29 C C 2.851 177.903 174.990 0.103 0.000 1.222 29 C CA 1.076 60.222 59.018 0.213 0.000 1.746 29 C CB -1.246 26.739 27.740 0.409 0.000 2.039 29 C HN 0.648 nan 8.230 nan 0.000 0.470 30 A N -0.905 121.945 122.820 0.052 0.000 2.239 30 A HA 0.404 4.724 4.320 0.000 0.000 0.209 30 A C 1.964 179.468 177.584 -0.134 0.000 1.171 30 A CA 1.400 53.410 52.037 -0.046 0.000 0.768 30 A CB -0.472 18.481 19.000 -0.078 0.000 0.790 30 A HN 0.763 nan 8.150 nan 0.000 0.478 31 A N -0.302 122.484 122.820 -0.056 0.000 2.252 31 A HA 0.228 4.548 4.320 0.000 0.000 0.213 31 A C 2.211 179.839 177.584 0.073 0.000 1.188 31 A CA 1.123 53.153 52.037 -0.011 0.000 0.863 31 A CB -0.368 18.658 19.000 0.044 0.000 0.893 31 A HN 0.721 nan 8.150 nan 0.000 0.495 32 S N 0.433 116.182 115.700 0.082 0.000 2.348 32 S HA 0.042 4.512 4.470 0.000 0.000 0.219 32 S C 1.138 175.751 174.600 0.021 0.000 1.033 32 S CA 0.533 58.784 58.200 0.085 0.000 0.974 32 S CB -0.909 62.340 63.200 0.082 0.000 0.868 32 S HN 0.341 nan 8.310 nan 0.000 0.459 33 L N 2.570 123.803 121.223 0.015 0.000 3.566 33 L HA 0.280 4.620 4.340 0.000 0.000 0.256 33 L C -0.509 176.355 176.870 -0.011 0.000 1.404 33 L CA 0.237 55.080 54.840 0.005 0.000 1.080 33 L CB -1.224 40.843 42.059 0.015 0.000 1.522 33 L HN 0.400 nan 8.230 nan 0.000 0.430 34 I N -1.966 118.591 120.570 -0.021 0.000 3.006 34 I HA 0.381 4.551 4.170 0.000 0.000 0.306 34 I C -1.082 175.011 176.117 -0.039 0.000 1.250 34 I CA -0.899 60.383 61.300 -0.030 0.000 0.996 34 I CB 2.674 40.649 38.000 -0.042 0.000 1.261 34 I HN -0.069 nan 8.210 nan 0.000 0.442 35 D N 0.892 121.271 120.400 -0.035 0.000 2.477 35 D HA 0.300 4.940 4.640 0.000 0.000 0.234 35 D C 0.363 176.639 176.300 -0.041 0.000 1.048 35 D CA -0.372 53.605 54.000 -0.039 0.000 0.959 35 D CB 2.134 42.919 40.800 -0.025 0.000 1.408 35 D HN 0.596 nan 8.370 nan 0.000 0.496 36 S N 0.262 115.936 115.700 -0.043 0.000 2.456 36 S HA -0.002 4.468 4.470 0.000 0.000 0.224 36 S C 1.457 176.043 174.600 -0.024 0.000 1.035 36 S CA 0.191 58.369 58.200 -0.036 0.000 0.940 36 S CB 0.196 63.372 63.200 -0.040 0.000 0.799 36 S HN 0.324 nan 8.310 nan 0.000 0.508 37 R N 1.639 122.126 120.500 -0.021 0.000 2.056 37 R HA 0.174 4.514 4.340 0.000 0.000 0.227 37 R C 0.464 176.756 176.300 -0.013 0.000 1.149 37 R CA 0.849 56.940 56.100 -0.015 0.000 0.937 37 R CB -0.287 30.005 30.300 -0.013 0.000 0.835 37 R HN 0.342 nan 8.270 nan 0.000 0.430 38 K N 2.027 122.419 120.400 -0.013 0.000 2.295 38 K HA 0.110 4.430 4.320 0.000 0.000 0.270 38 K C -2.003 174.591 176.600 -0.011 0.000 1.011 38 K CA -1.444 54.838 56.287 -0.009 0.000 0.953 38 K CB 0.422 32.917 32.500 -0.007 0.000 0.956 38 K HN 0.028 nan 8.250 nan 0.000 0.477 39 P HA 0.004 nan 4.420 nan 0.000 0.333 39 P C -0.341 176.955 177.300 -0.007 0.000 1.343 39 P CA -0.397 62.699 63.100 -0.008 0.000 0.761 39 P CB 0.276 31.974 31.700 -0.003 0.000 1.701 40 L N 0.742 121.963 121.223 -0.004 0.000 2.483 40 L HA 0.180 4.520 4.340 0.000 0.000 0.276 40 L C -1.103 175.777 176.870 0.017 0.000 1.213 40 L CA -0.862 53.978 54.840 0.001 0.000 0.843 40 L CB -1.810 40.252 42.059 0.005 0.000 1.107 40 L HN 0.405 nan 8.230 nan 0.000 0.487 41 P HA -0.080 nan 4.420 nan 0.000 0.277 41 P C -0.913 176.427 177.300 0.066 0.000 1.269 41 P CA -0.220 62.903 63.100 0.040 0.000 0.840 41 P CB 0.183 31.907 31.700 0.041 0.000 1.156 42 K N 1.171 121.620 120.400 0.081 0.000 2.083 42 K HA 0.045 4.365 4.320 0.000 0.000 0.246 42 K C 0.726 177.415 176.600 0.148 0.000 1.160 42 K CA 0.150 56.491 56.287 0.089 0.000 1.060 42 K CB -0.954 31.590 32.500 0.072 0.000 1.417 42 K HN 0.652 nan 8.250 nan 0.000 0.329 43 D N 1.548 122.034 120.400 0.144 0.000 4.210 43 D HA -0.215 4.425 4.640 0.000 0.000 0.189 43 D C 0.661 177.114 176.300 0.255 0.000 0.996 43 D CA 2.472 56.595 54.000 0.205 0.000 2.266 43 D CB -1.333 39.630 40.800 0.272 0.000 1.151 43 D HN 0.579 nan 8.370 nan 0.000 0.424 44 G N -0.878 108.138 108.800 0.359 0.000 4.211 44 G HA2 0.213 4.173 3.960 0.000 0.000 0.192 44 G HA3 0.213 4.173 3.960 0.000 0.000 0.192 44 G C -0.557 174.500 174.900 0.262 0.000 0.951 44 G CA 0.110 45.393 45.100 0.304 0.000 0.804 44 G HN 0.281 nan 8.290 nan 0.000 0.489 45 Y N 0.867 121.259 120.300 0.153 0.000 2.335 45 Y HA 0.705 5.255 4.550 0.000 0.000 0.331 45 Y C 0.448 176.397 175.900 0.083 0.000 1.094 45 Y CA -0.354 57.806 58.100 0.100 0.000 1.253 45 Y CB 1.187 39.680 38.460 0.055 0.000 1.203 45 Y HN -0.087 nan 8.280 nan 0.000 0.508 46 L N 3.275 124.613 121.223 0.192 0.000 2.438 46 L HA 0.455 4.795 4.340 0.000 0.000 0.270 46 L C -0.598 176.327 176.870 0.091 0.000 0.972 46 L CA -0.694 54.224 54.840 0.130 0.000 0.831 46 L CB 2.317 44.441 42.059 0.109 0.000 1.273 46 L HN 0.537 nan 8.230 nan 0.000 0.405 47 T N 3.484 118.077 114.554 0.066 0.000 2.837 47 T HA 0.611 4.961 4.350 0.000 0.000 0.285 47 T C -0.359 174.357 174.700 0.026 0.000 0.984 47 T CA -0.256 61.862 62.100 0.031 0.000 1.049 47 T CB 1.540 70.424 68.868 0.027 0.000 0.947 47 T HN 0.145 nan 8.240 nan 0.000 0.472 48 I N 3.747 124.314 120.570 -0.004 0.000 2.418 48 I HA 0.316 4.486 4.170 0.000 0.000 0.287 48 I C 0.327 176.435 176.117 -0.014 0.000 1.008 48 I CA -0.683 60.612 61.300 -0.009 0.000 1.104 48 I CB 1.318 39.268 38.000 -0.083 0.000 1.264 48 I HN 0.499 nan 8.210 nan 0.000 0.438 49 R N 5.354 125.877 120.500 0.039 0.000 2.297 49 R HA 0.658 4.998 4.340 0.000 0.000 0.308 49 R C 0.754 177.113 176.300 0.097 0.000 1.029 49 R CA -0.498 55.637 56.100 0.059 0.000 0.929 49 R CB 0.862 31.200 30.300 0.064 0.000 1.046 49 R HN 0.667 nan 8.270 nan 0.000 0.461 50 A N 2.997 125.882 122.820 0.108 0.000 1.972 50 A HA -0.255 4.066 4.320 0.000 0.000 0.219 50 A C 1.434 179.150 177.584 0.220 0.000 1.169 50 A CA 1.890 54.027 52.037 0.166 0.000 0.635 50 A CB -0.496 18.632 19.000 0.213 0.000 0.810 50 A HN 0.930 nan 8.150 nan 0.000 0.446 51 D N -0.638 119.853 120.400 0.152 0.000 2.075 51 D HA -0.134 4.506 4.640 0.000 0.000 0.196 51 D C 1.519 177.907 176.300 0.147 0.000 0.985 51 D CA 1.958 56.034 54.000 0.126 0.000 0.834 51 D CB -1.555 39.290 40.800 0.076 0.000 0.987 51 D HN 0.236 nan 8.370 nan 0.000 0.452 52 T N -0.649 113.988 114.554 0.139 0.000 2.969 52 T HA -0.131 4.219 4.350 0.000 0.000 0.271 52 T C 1.218 176.050 174.700 0.220 0.000 1.127 52 T CA 0.727 62.907 62.100 0.134 0.000 1.102 52 T CB -0.472 68.467 68.868 0.119 0.000 0.855 52 T HN 0.095 nan 8.240 nan 0.000 0.536 53 F N 1.782 121.789 119.950 0.095 0.000 2.118 53 F HA 0.272 4.799 4.527 0.000 0.000 0.293 53 F C 2.451 178.365 175.800 0.191 0.000 1.102 53 F CA 0.419 58.527 58.000 0.181 0.000 1.247 53 F CB -0.814 38.282 39.000 0.160 0.000 1.017 53 F HN 0.141 nan 8.300 nan 0.000 0.475 54 A N -0.518 122.434 122.820 0.220 0.000 2.067 54 A HA -0.157 4.163 4.320 0.000 0.000 0.219 54 A C 2.211 179.804 177.584 0.015 0.000 1.158 54 A CA 1.536 53.629 52.037 0.094 0.000 0.661 54 A CB -0.716 18.348 19.000 0.108 0.000 0.801 54 A HN 0.420 nan 8.150 nan 0.000 0.452 55 E N 0.289 120.495 120.200 0.010 0.000 2.046 55 E HA -0.097 4.253 4.350 0.000 0.000 0.190 55 E C 1.858 178.374 176.600 -0.141 0.000 0.982 55 E CA 1.606 57.981 56.400 -0.042 0.000 0.800 55 E CB -0.162 29.529 29.700 -0.017 0.000 0.756 55 E HN 0.318 nan 8.360 nan 0.000 0.449 56 V N -0.090 119.675 119.914 -0.249 0.000 2.788 56 V HA -0.090 4.030 4.120 0.000 0.000 0.251 56 V C 1.371 176.933 176.094 -0.887 0.000 1.068 56 V CA 1.163 63.120 62.300 -0.572 0.000 1.090 56 V CB -0.373 31.009 31.823 -0.735 0.000 0.710 56 V HN 0.166 nan 8.190 nan 0.000 0.467 57 F N -0.197 119.613 119.950 -0.233 0.000 2.746 57 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 57 F C 1.398 177.097 175.800 -0.168 0.000 1.097 57 F CA 0.200 58.049 58.000 -0.252 0.000 1.195 57 F CB 0.292 39.019 39.000 -0.455 0.000 1.056 57 F HN 0.135 nan 8.300 nan 0.000 0.562 58 G N 2.842 111.634 108.800 -0.014 0.000 2.515 58 G HA2 -0.238 3.722 3.960 0.000 0.000 0.208 58 G HA3 -0.238 3.722 3.960 0.000 0.000 0.208 58 G C -0.726 174.191 174.900 0.028 0.000 0.737 58 G CA -0.159 44.943 45.100 0.004 0.000 0.987 58 G HN 0.335 nan 8.290 nan 0.000 0.307 59 I N 0.812 121.407 120.570 0.041 0.000 2.894 59 I HA 0.259 4.429 4.170 0.000 0.000 0.302 59 I C -0.152 176.001 176.117 0.060 0.000 1.188 59 I CA -1.278 60.057 61.300 0.060 0.000 1.014 59 I CB 2.128 40.186 38.000 0.097 0.000 1.242 59 I HN 0.420 nan 8.210 nan 0.000 0.430 60 D N 3.745 124.180 120.400 0.060 0.000 2.389 60 D HA -0.032 4.608 4.640 0.000 0.000 0.278 60 D C 1.123 177.441 176.300 0.029 0.000 1.398 60 D CA 0.404 54.424 54.000 0.033 0.000 1.090 60 D CB 0.733 41.555 40.800 0.036 0.000 1.108 60 D HN 0.376 nan 8.370 nan 0.000 0.532 61 V N 4.275 124.206 119.914 0.030 0.000 2.736 61 V HA -0.304 3.816 4.120 0.000 0.000 0.262 61 V C 2.160 178.259 176.094 0.008 0.000 1.114 61 V CA 2.290 64.615 62.300 0.042 0.000 1.133 61 V CB -0.461 31.381 31.823 0.032 0.000 0.703 61 V HN 0.641 nan 8.190 nan 0.000 0.495 62 K N -0.967 119.384 120.400 -0.082 0.000 2.057 62 K HA -0.140 4.180 4.320 0.000 0.000 0.206 62 K C 1.369 177.849 176.600 -0.201 0.000 1.050 62 K CA 1.582 57.743 56.287 -0.209 0.000 0.935 62 K CB -0.078 32.175 32.500 -0.412 0.000 0.715 62 K HN 0.671 nan 8.250 nan 0.000 0.439 63 H N -0.955 118.157 119.070 0.070 0.000 2.486 63 H HA 0.269 4.825 4.556 -0.000 0.000 0.284 63 H C 1.034 176.415 175.328 0.089 0.000 1.103 63 H CA 0.333 56.425 56.048 0.073 0.000 1.089 63 H CB 0.762 30.553 29.762 0.049 0.000 1.603 63 H HN 0.255 nan 8.280 nan 0.000 0.557 64 A N 0.634 123.574 122.820 0.200 0.000 1.877 64 A HA -0.255 4.065 4.320 0.000 0.000 0.216 64 A C 2.080 179.766 177.584 0.171 0.000 1.186 64 A CA 1.396 53.559 52.037 0.209 0.000 0.620 64 A CB -0.756 18.375 19.000 0.218 0.000 0.822 64 A HN 0.418 nan 8.150 nan 0.000 0.443 65 Y N 0.756 121.105 120.300 0.081 0.000 2.070 65 Y HA -0.167 4.383 4.550 -0.000 0.000 0.280 65 Y C 2.690 178.611 175.900 0.035 0.000 1.148 65 Y CA 1.539 59.661 58.100 0.038 0.000 1.125 65 Y CB -0.866 37.617 38.460 0.037 0.000 0.975 65 Y HN 0.304 nan 8.280 nan 0.000 0.492 66 A N 0.515 123.262 122.820 -0.121 0.000 1.986 66 A HA -0.206 4.114 4.320 0.000 0.000 0.220 66 A C 2.409 179.880 177.584 -0.188 0.000 1.171 66 A CA 2.258 54.183 52.037 -0.187 0.000 0.640 66 A CB -1.525 17.471 19.000 -0.006 0.000 0.811 66 A HN 0.683 nan 8.150 nan 0.000 0.451 67 A N -0.720 122.044 122.820 -0.094 0.000 1.854 67 A HA 0.056 4.376 4.320 0.000 0.000 0.214 67 A C 2.062 179.563 177.584 -0.139 0.000 1.192 67 A CA 1.533 53.538 52.037 -0.052 0.000 0.611 67 A CB -0.680 18.362 19.000 0.070 0.000 0.832 67 A HN 0.633 nan 8.150 nan 0.000 0.442 68 L N 0.674 121.757 121.223 -0.234 0.000 2.081 68 L HA -0.221 4.119 4.340 0.000 0.000 0.212 68 L C 2.069 178.732 176.870 -0.344 0.000 1.080 68 L CA 2.669 57.271 54.840 -0.397 0.000 0.754 68 L CB -0.650 41.133 42.059 -0.460 0.000 0.893 68 L HN 0.585 nan 8.230 nan 0.000 0.433 69 D N -0.787 119.360 120.400 -0.423 0.000 2.077 69 D HA -0.274 4.366 4.640 0.000 0.000 0.193 69 D C 1.845 178.084 176.300 -0.102 0.000 0.989 69 D CA 1.695 55.541 54.000 -0.257 0.000 0.831 69 D CB -0.306 40.259 40.800 -0.392 0.000 0.979 69 D HN 0.518 nan 8.370 nan 0.000 0.449 70 D N 0.169 120.493 120.400 -0.127 0.000 2.149 70 D HA -0.212 4.428 4.640 0.000 0.000 0.194 70 D C 1.835 178.098 176.300 -0.061 0.000 1.001 70 D CA 1.718 55.672 54.000 -0.076 0.000 0.849 70 D CB -0.045 40.709 40.800 -0.076 0.000 0.939 70 D HN 0.280 nan 8.370 nan 0.000 0.449 71 A N 0.888 123.653 122.820 -0.090 0.000 1.898 71 A HA 0.067 4.387 4.320 0.000 0.000 0.216 71 A C 2.462 179.990 177.584 -0.094 0.000 1.181 71 A CA 2.092 54.075 52.037 -0.091 0.000 0.620 71 A CB -0.762 18.173 19.000 -0.107 0.000 0.819 71 A HN 0.346 nan 8.150 nan 0.000 0.442 72 A N -1.098 121.653 122.820 -0.116 0.000 1.933 72 A HA -0.064 4.256 4.320 0.000 0.000 0.218 72 A C 2.287 179.860 177.584 -0.018 0.000 1.175 72 A CA 2.243 54.206 52.037 -0.124 0.000 0.628 72 A CB -1.151 17.714 19.000 -0.225 0.000 0.814 72 A HN 0.414 nan 8.150 nan 0.000 0.444 73 T N -0.072 114.511 114.554 0.048 0.000 2.737 73 T HA -0.109 4.241 4.350 0.000 0.000 0.265 73 T C 1.948 176.723 174.700 0.125 0.000 1.038 73 T CA 1.699 63.869 62.100 0.116 0.000 1.144 73 T CB -0.170 68.747 68.868 0.081 0.000 0.866 73 T HN 0.538 nan 8.240 nan 0.000 0.434 74 K N 0.505 120.935 120.400 0.050 0.000 2.057 74 K HA 0.012 4.332 4.320 0.000 0.000 0.206 74 K C 2.212 178.833 176.600 0.034 0.000 1.050 74 K CA 0.792 57.102 56.287 0.038 0.000 0.935 74 K CB -0.371 32.126 32.500 -0.006 0.000 0.715 74 K HN 0.133 nan 8.250 nan 0.000 0.439 75 L N 0.734 121.952 121.223 -0.008 0.000 2.042 75 L HA -0.155 4.185 4.340 0.000 0.000 0.210 75 L C 2.035 178.943 176.870 0.064 0.000 1.076 75 L CA 1.527 56.332 54.840 -0.059 0.000 0.749 75 L CB -0.507 41.466 42.059 -0.144 0.000 0.893 75 L HN 0.072 nan 8.230 nan 0.000 0.432 76 F N 0.215 120.135 119.950 -0.050 0.000 2.269 76 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 76 F C 2.056 177.876 175.800 0.034 0.000 1.082 76 F CA 1.513 59.502 58.000 -0.018 0.000 1.360 76 F CB -0.221 38.764 39.000 -0.026 0.000 1.041 76 F HN 0.272 nan 8.300 nan 0.000 0.512 77 N N 0.215 118.995 118.700 0.132 0.000 2.412 77 N HA -0.010 4.730 4.740 0.000 0.000 0.184 77 N C 0.207 175.737 175.510 0.034 0.000 1.101 77 N CA 0.182 53.269 53.050 0.061 0.000 0.881 77 N CB -0.094 38.458 38.487 0.108 0.000 0.969 77 N HN 0.079 nan 8.380 nan 0.000 0.459 78 R N 1.471 122.014 120.500 0.072 0.000 2.734 78 R HA 0.034 4.374 4.340 0.000 0.000 0.266 78 R C -0.109 176.252 176.300 0.101 0.000 1.044 78 R CA 0.292 56.473 56.100 0.134 0.000 1.128 78 R CB 0.115 30.585 30.300 0.283 0.000 1.010 78 R HN 0.040 nan 8.270 nan 0.000 0.461 79 D N 2.370 122.827 120.400 0.095 0.000 2.420 79 D HA 0.217 4.857 4.640 0.000 0.000 0.255 79 D C -0.520 175.807 176.300 0.044 0.000 1.185 79 D CA -0.495 53.525 54.000 0.034 0.000 0.904 79 D CB 0.379 41.189 40.800 0.016 0.000 1.102 79 D HN 0.340 nan 8.370 nan 0.000 0.534 80 I N 5.114 125.683 120.570 -0.003 0.000 2.347 80 I HA 0.177 4.347 4.170 0.000 0.000 0.294 80 I C 0.899 176.977 176.117 -0.065 0.000 1.090 80 I CA -0.150 61.133 61.300 -0.028 0.000 1.314 80 I CB 0.113 38.007 38.000 -0.177 0.000 1.423 80 I HN 0.163 nan 8.210 nan 0.000 0.503 81 R N 6.424 126.896 120.500 -0.047 0.000 2.807 81 R HA 0.702 5.042 4.340 0.000 0.000 0.276 81 R C -1.046 175.154 176.300 -0.166 0.000 0.979 81 R CA -1.045 54.964 56.100 -0.152 0.000 0.928 81 R CB 2.228 32.381 30.300 -0.245 0.000 1.191 81 R HN 0.483 nan 8.270 nan 0.000 0.471 82 R N 1.725 122.081 120.500 -0.240 0.000 2.711 82 R HA 0.395 4.735 4.340 0.000 0.000 0.284 82 R C -1.338 174.795 176.300 -0.277 0.000 0.968 82 R CA -0.576 55.448 56.100 -0.128 0.000 0.924 82 R CB 1.295 31.563 30.300 -0.054 0.000 1.162 82 R HN 0.654 nan 8.270 nan 0.000 0.465 83 Y N 1.158 121.456 120.300 -0.002 0.000 2.509 83 Y HA 0.544 5.095 4.550 0.000 0.000 0.341 83 Y C -0.368 175.531 175.900 -0.002 0.000 1.038 83 Y CA -0.815 57.284 58.100 -0.002 0.000 1.089 83 Y CB 2.375 40.836 38.460 0.001 0.000 1.241 83 Y HN 0.142 nan 8.280 nan 0.000 0.468 84 V N 2.394 122.398 119.914 0.151 0.000 2.532 84 V HA 0.287 4.407 4.120 0.000 0.000 0.294 84 V C -0.187 175.953 176.094 0.077 0.000 1.036 84 V CA -1.775 60.575 62.300 0.085 0.000 0.876 84 V CB 1.499 33.346 31.823 0.040 0.000 1.012 84 V HN 0.794 nan 8.190 nan 0.000 0.432 85 K N 3.925 124.363 120.400 0.063 0.000 3.117 85 K HA -0.216 4.104 4.320 0.000 0.000 0.269 85 K C 1.061 177.696 176.600 0.058 0.000 1.098 85 K CA 1.210 57.524 56.287 0.046 0.000 0.785 85 K CB -1.250 31.270 32.500 0.033 0.000 1.242 85 K HN 1.944 nan 8.250 nan 0.000 0.491 86 G N -0.737 108.114 108.800 0.085 0.000 2.212 86 G HA2 -0.353 3.607 3.960 0.000 0.000 0.266 86 G HA3 -0.353 3.607 3.960 0.000 0.000 0.266 86 G C -0.088 174.919 174.900 0.179 0.000 0.978 86 G CA 0.996 46.153 45.100 0.096 0.000 0.632 86 G HN 0.407 nan 8.290 nan 0.000 0.537 87 K N 0.043 120.540 120.400 0.162 0.000 2.207 87 K HA 0.642 4.962 4.320 0.000 0.000 0.255 87 K C 0.050 176.693 176.600 0.071 0.000 0.941 87 K CA -0.804 55.556 56.287 0.123 0.000 0.825 87 K CB 3.028 35.561 32.500 0.054 0.000 1.119 87 K HN 0.186 nan 8.250 nan 0.000 0.430 88 V N 3.365 123.254 119.914 -0.043 0.000 2.655 88 V HA 0.003 4.123 4.120 0.000 0.000 0.300 88 V C 0.305 176.306 176.094 -0.155 0.000 1.044 88 V CA 0.464 62.599 62.300 -0.274 0.000 1.095 88 V CB 0.971 32.609 31.823 -0.309 0.000 0.952 88 V HN 0.650 nan 8.190 nan 0.000 0.485 89 V N 5.615 125.428 119.914 -0.169 0.000 3.502 89 V HA 0.420 4.540 4.120 0.000 0.000 0.288 89 V C 0.373 176.406 176.094 -0.101 0.000 1.461 89 V CA 0.338 62.579 62.300 -0.097 0.000 1.029 89 V CB 0.133 31.921 31.823 -0.058 0.000 0.843 89 V HN 0.943 nan 8.190 nan 0.000 0.438 90 E N 0.690 120.805 120.200 -0.142 0.000 2.397 90 E HA 0.455 4.805 4.350 0.000 0.000 0.293 90 E C -1.148 175.369 176.600 -0.139 0.000 0.930 90 E CA -0.543 55.787 56.400 -0.117 0.000 0.793 90 E CB 1.779 31.424 29.700 -0.092 0.000 1.259 90 E HN 0.261 nan 8.360 nan 0.000 0.406 91 R N 3.156 123.588 120.500 -0.114 0.000 2.803 91 R HA 0.745 5.085 4.340 0.000 0.000 0.276 91 R C -0.583 175.657 176.300 -0.099 0.000 0.978 91 R CA -0.810 55.225 56.100 -0.110 0.000 0.939 91 R CB 2.257 32.500 30.300 -0.095 0.000 1.179 91 R HN 0.533 nan 8.270 nan 0.000 0.472 92 M N 0.897 120.433 119.600 -0.107 0.000 2.562 92 M HA 0.422 4.902 4.480 0.000 0.000 0.281 92 M C -1.636 174.580 176.300 -0.139 0.000 1.195 92 M CA -0.802 54.426 55.300 -0.121 0.000 0.888 92 M CB 2.148 34.662 32.600 -0.144 0.000 1.731 92 M HN 0.391 nan 8.290 nan 0.000 0.493 93 R N 1.126 121.549 120.500 -0.128 0.000 2.664 93 R HA 0.312 4.652 4.340 0.000 0.000 0.286 93 R C -0.242 175.992 176.300 -0.111 0.000 0.967 93 R CA -0.307 55.725 56.100 -0.114 0.000 0.933 93 R CB 0.959 31.184 30.300 -0.125 0.000 1.146 93 R HN 0.897 nan 8.270 nan 0.000 0.468 94 W N 1.090 122.349 121.300 -0.069 0.000 2.379 94 W HA -0.080 4.580 4.660 0.000 0.000 0.307 94 W C 1.093 177.506 176.519 -0.178 0.000 1.200 94 W CA 0.977 58.296 57.345 -0.043 0.000 1.297 94 W CB 0.106 29.531 29.460 -0.058 0.000 1.140 94 W HN 0.344 nan 8.180 nan 0.000 0.507 95 V N -2.486 117.400 119.914 -0.047 0.000 3.001 95 V HA 0.509 4.629 4.120 0.000 0.000 0.314 95 V C -0.488 175.563 176.094 -0.071 0.000 1.099 95 V CA -1.081 61.082 62.300 -0.229 0.000 0.989 95 V CB 1.636 33.219 31.823 -0.400 0.000 1.040 95 V HN 0.173 nan 8.190 nan 0.000 0.434 96 F N -1.027 118.921 119.950 -0.003 0.000 2.746 96 F HA 0.619 5.146 4.527 0.000 0.000 0.320 96 F C 0.304 176.307 175.800 0.338 0.000 1.097 96 F CA 0.018 58.065 58.000 0.078 0.000 1.195 96 F CB -0.452 38.563 39.000 0.025 0.000 1.056 96 F HN 0.853 nan 8.300 nan 0.000 0.562 97 H N 0.189 119.097 119.070 -0.270 0.000 3.123 97 H HA 0.646 5.202 4.556 0.000 0.000 0.346 97 H C -2.165 172.965 175.328 -0.330 0.000 1.138 97 H CA -0.773 55.158 56.048 -0.195 0.000 1.273 97 H CB 2.430 32.007 29.762 -0.308 0.000 1.926 97 H HN -0.073 nan 8.280 nan 0.000 0.524 98 V N 4.647 124.415 119.914 -0.244 0.000 2.760 98 V HA 0.345 4.465 4.120 0.000 0.000 0.309 98 V C -0.826 174.970 176.094 -0.498 0.000 1.077 98 V CA -0.837 61.147 62.300 -0.526 0.000 0.910 98 V CB 2.153 33.575 31.823 -0.667 0.000 1.008 98 V HN 0.642 nan 8.190 nan 0.000 0.424 99 K N 3.340 123.418 120.400 -0.537 0.000 2.376 99 K HA 0.581 4.901 4.320 0.000 0.000 0.257 99 K C -1.816 174.573 176.600 -0.353 0.000 0.939 99 K CA -0.609 55.490 56.287 -0.313 0.000 0.809 99 K CB 2.081 34.450 32.500 -0.219 0.000 1.121 99 K HN 0.590 nan 8.250 nan 0.000 0.425 100 Y N 2.074 122.350 120.300 -0.041 0.000 2.454 100 Y HA 0.249 4.798 4.550 -0.000 0.000 0.345 100 Y C 0.420 176.335 175.900 0.025 0.000 0.970 100 Y CA -0.620 57.500 58.100 0.033 0.000 1.204 100 Y CB 0.908 39.401 38.460 0.055 0.000 1.122 100 Y HN 0.256 nan 8.280 nan 0.000 0.514 101 R N 2.683 123.246 120.500 0.106 0.000 3.752 101 R HA 0.073 4.413 4.340 0.000 0.000 0.291 101 R C 1.222 177.434 176.300 -0.146 0.000 1.433 101 R CA -0.174 55.924 56.100 -0.002 0.000 1.518 101 R CB 0.335 30.621 30.300 -0.023 0.000 1.413 101 R HN 0.786 nan 8.270 nan 0.000 0.676 102 E N 1.172 121.217 120.200 -0.258 0.000 2.085 102 E HA -0.180 4.170 4.350 0.000 0.000 0.194 102 E C 1.826 178.162 176.600 -0.441 0.000 0.994 102 E CA 1.667 57.604 56.400 -0.772 0.000 0.801 102 E CB -0.024 29.337 29.700 -0.565 0.000 0.743 102 E HN 0.622 nan 8.360 nan 0.000 0.453 103 G N 0.452 109.121 108.800 -0.220 0.000 2.485 103 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 103 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 103 G C 1.130 175.954 174.900 -0.128 0.000 1.115 103 G CA 1.199 46.215 45.100 -0.140 0.000 0.751 103 G HN 0.529 nan 8.290 nan 0.000 0.567 104 Q N -0.649 119.069 119.800 -0.137 0.000 2.157 104 Q HA 0.425 4.766 4.340 0.000 0.000 0.229 104 Q C 0.865 176.806 176.000 -0.099 0.000 0.827 104 Q CA -0.157 55.591 55.803 -0.093 0.000 1.055 104 Q CB 0.358 29.063 28.738 -0.056 0.000 1.157 104 Q HN 0.272 nan 8.270 nan 0.000 0.482 105 G N 1.885 110.574 108.800 -0.186 0.000 2.372 105 G HA2 -0.295 3.665 3.960 0.000 0.000 0.290 105 G HA3 -0.295 3.665 3.960 0.000 0.000 0.290 105 G C 0.058 174.963 174.900 0.009 0.000 0.965 105 G CA 0.404 45.425 45.100 -0.132 0.000 1.263 105 G HN 0.894 nan 8.290 nan 0.000 0.498 106 C N -2.121 117.199 119.300 0.034 0.000 3.197 106 C HA 0.821 5.282 4.460 0.000 0.000 0.343 106 C C -0.177 174.880 174.990 0.110 0.000 1.291 106 C CA -0.490 58.584 59.018 0.092 0.000 1.191 106 C CB 1.393 29.146 27.740 0.021 0.000 1.444 106 C HN 1.992 nan 8.230 nan 0.000 0.468 107 V N -1.725 118.195 119.914 0.009 0.000 2.962 107 V HA 0.813 4.933 4.120 0.000 0.000 0.313 107 V C -0.711 175.301 176.094 -0.137 0.000 1.099 107 V CA -0.316 61.918 62.300 -0.109 0.000 0.971 107 V CB 1.882 33.568 31.823 -0.229 0.000 1.028 107 V HN 1.124 nan 8.190 nan 0.000 0.430 108 E N 2.298 122.382 120.200 -0.193 0.000 2.183 108 E HA 0.695 5.045 4.350 0.000 0.000 0.271 108 E C -1.631 174.816 176.600 -0.255 0.000 0.919 108 E CA -0.756 55.560 56.400 -0.140 0.000 0.781 108 E CB 2.169 31.817 29.700 -0.086 0.000 1.140 108 E HN 0.714 nan 8.360 nan 0.000 0.402 109 L N 1.919 123.016 121.223 -0.210 0.000 2.381 109 L HA 0.481 4.821 4.340 0.000 0.000 0.274 109 L C 0.252 176.803 176.870 -0.531 0.000 0.988 109 L CA -0.878 53.746 54.840 -0.359 0.000 0.824 109 L CB 2.067 43.979 42.059 -0.245 0.000 1.263 109 L HN 0.580 nan 8.230 nan 0.000 0.410 110 G N 2.465 110.705 108.800 -0.934 0.000 2.404 110 G HA2 0.483 4.443 3.960 0.000 0.000 0.316 110 G HA3 0.483 4.443 3.960 0.000 0.000 0.316 110 G C -0.826 173.472 174.900 -1.004 0.000 1.074 110 G CA -0.208 44.018 45.100 -1.457 0.000 0.989 110 G HN 0.246 nan 8.290 nan 0.000 0.430 111 F N 1.792 121.517 119.950 -0.377 0.000 2.412 111 F HA 0.262 4.789 4.527 -0.000 0.000 0.348 111 F C 1.387 177.336 175.800 0.249 0.000 1.102 111 F CA 0.113 58.095 58.000 -0.031 0.000 1.196 111 F CB 1.396 40.423 39.000 0.045 0.000 1.144 111 F HN 0.280 nan 8.300 nan 0.000 0.541 112 S N 5.215 121.167 115.700 0.419 0.000 2.558 112 S HA -0.006 4.464 4.470 0.000 0.000 0.288 112 S C -1.489 173.264 174.600 0.255 0.000 1.318 112 S CA -0.738 57.699 58.200 0.394 0.000 1.056 112 S CB 0.661 63.980 63.200 0.198 0.000 0.853 112 S HN 0.430 nan 8.310 nan 0.000 0.505 113 P HA -0.046 nan 4.420 nan 0.000 0.221 113 P C 1.002 178.335 177.300 0.056 0.000 1.145 113 P CA 1.031 64.179 63.100 0.080 0.000 0.795 113 P CB 0.047 31.751 31.700 0.008 0.000 0.775 114 T N -1.445 113.142 114.554 0.055 0.000 3.100 114 T HA 0.074 4.424 4.350 0.000 0.000 0.253 114 T C 1.379 176.142 174.700 0.105 0.000 1.118 114 T CA 0.483 62.614 62.100 0.052 0.000 1.058 114 T CB -0.240 68.640 68.868 0.020 0.000 0.953 114 T HN -0.018 nan 8.240 nan 0.000 0.515 115 I N 0.427 121.071 120.570 0.123 0.000 2.927 115 I HA 0.187 4.357 4.170 0.000 0.000 0.268 115 I C 2.087 178.290 176.117 0.143 0.000 1.153 115 I CA 0.423 61.830 61.300 0.178 0.000 1.459 115 I CB -0.760 37.397 38.000 0.262 0.000 1.149 115 I HN 0.246 nan 8.210 nan 0.000 0.443 116 I N 2.098 122.719 120.570 0.084 0.000 2.151 116 I HA -0.218 3.952 4.170 0.000 0.000 0.243 116 I C -0.711 175.345 176.117 -0.102 0.000 1.080 116 I CA 1.640 62.940 61.300 0.001 0.000 1.339 116 I CB -1.724 36.289 38.000 0.023 0.000 1.039 116 I HN 0.101 nan 8.210 nan 0.000 0.409 117 P HA -0.086 nan 4.420 nan 0.000 0.288 117 P C 0.226 177.128 177.300 -0.664 0.000 1.448 117 P CA 1.309 64.144 63.100 -0.442 0.000 0.764 117 P CB -0.197 31.193 31.700 -0.517 0.000 1.472 118 H N -3.529 115.566 119.070 0.041 0.000 3.881 118 H HA 0.207 4.763 4.556 0.000 0.000 0.266 118 H C 1.438 176.820 175.328 0.090 0.000 1.153 118 H CA -0.156 55.929 56.048 0.062 0.000 1.181 118 H CB -0.191 29.607 29.762 0.059 0.000 1.555 118 H HN 0.083 nan 8.280 nan 0.000 0.800 119 L N 0.760 122.065 121.223 0.137 0.000 2.551 119 L HA -0.101 4.239 4.340 0.000 0.000 0.230 119 L C 1.864 178.808 176.870 0.123 0.000 1.163 119 L CA 1.202 56.102 54.840 0.100 0.000 0.826 119 L CB -0.183 41.851 42.059 -0.041 0.000 0.943 119 L HN 0.146 nan 8.230 nan 0.000 0.452 120 T N -0.973 113.648 114.554 0.112 0.000 2.914 120 T HA -0.091 4.259 4.350 0.000 0.000 0.240 120 T C 1.778 176.577 174.700 0.165 0.000 1.025 120 T CA 0.548 62.707 62.100 0.097 0.000 1.198 120 T CB -0.059 68.829 68.868 0.033 0.000 0.892 120 T HN 0.237 nan 8.240 nan 0.000 0.417 121 M N 0.907 120.603 119.600 0.161 0.000 2.255 121 M HA -0.113 4.367 4.480 0.000 0.000 0.259 121 M C 1.762 178.185 176.300 0.206 0.000 1.071 121 M CA 1.606 57.006 55.300 0.166 0.000 1.074 121 M CB -0.388 32.315 32.600 0.171 0.000 1.384 121 M HN 0.230 nan 8.290 nan 0.000 0.415 122 L N -1.031 120.348 121.223 0.260 0.000 2.044 122 L HA -0.212 4.128 4.340 0.000 0.000 0.205 122 L C 2.843 179.979 176.870 0.442 0.000 1.075 122 L CA 1.157 56.205 54.840 0.346 0.000 0.747 122 L CB -1.101 41.183 42.059 0.375 0.000 0.903 122 L HN 0.458 nan 8.230 nan 0.000 0.435 123 H N 1.141 120.351 119.070 0.232 0.000 2.456 123 H HA -0.182 4.374 4.556 0.000 0.000 0.296 123 H C 2.013 177.467 175.328 0.210 0.000 1.079 123 H CA 1.674 57.839 56.048 0.194 0.000 1.322 123 H CB 0.188 30.004 29.762 0.090 0.000 1.388 123 H HN 0.282 nan 8.280 nan 0.000 0.538 124 K N 0.638 121.272 120.400 0.390 0.000 1.975 124 K HA -0.157 4.163 4.320 0.000 0.000 0.224 124 K C 2.033 178.743 176.600 0.183 0.000 1.038 124 K CA 1.456 57.902 56.287 0.264 0.000 1.009 124 K CB -0.120 32.476 32.500 0.159 0.000 0.750 124 K HN 0.212 nan 8.250 nan 0.000 0.445 125 E N -0.213 120.056 120.200 0.115 0.000 2.200 125 E HA -0.265 4.085 4.350 0.000 0.000 0.211 125 E C 1.991 178.621 176.600 0.050 0.000 1.048 125 E CA 2.025 58.429 56.400 0.006 0.000 0.851 125 E CB -0.407 29.289 29.700 -0.007 0.000 0.747 125 E HN 0.369 nan 8.360 nan 0.000 0.462 126 F N 0.605 120.623 119.950 0.115 0.000 2.161 126 F HA -0.189 4.338 4.527 0.000 0.000 0.300 126 F C 2.835 178.697 175.800 0.103 0.000 1.089 126 F CA 1.850 59.931 58.000 0.135 0.000 1.282 126 F CB -0.397 38.599 39.000 -0.007 0.000 1.010 126 F HN 0.087 nan 8.300 nan 0.000 0.485 127 T N -4.875 109.786 114.554 0.179 0.000 3.100 127 T HA -0.017 4.333 4.350 0.000 0.000 0.253 127 T C 1.851 176.589 174.700 0.064 0.000 1.118 127 T CA 0.737 62.902 62.100 0.109 0.000 1.058 127 T CB -0.132 68.789 68.868 0.089 0.000 0.953 127 T HN 0.139 nan 8.240 nan 0.000 0.515 128 S N -0.094 115.597 115.700 -0.014 0.000 2.561 128 S HA 0.106 4.576 4.470 0.000 0.000 0.225 128 S C 0.673 175.108 174.600 -0.275 0.000 0.977 128 S CA -0.097 58.002 58.200 -0.169 0.000 0.926 128 S CB -0.496 62.532 63.200 -0.287 0.000 0.769 128 S HN 0.724 nan 8.310 nan 0.000 0.533 129 Y N 0.701 121.005 120.300 0.007 0.000 2.467 129 Y HA 0.398 4.948 4.550 -0.000 0.000 0.250 129 Y C 0.746 176.657 175.900 0.019 0.000 1.155 129 Y CA -0.604 57.497 58.100 0.002 0.000 1.249 129 Y CB 0.376 38.826 38.460 -0.017 0.000 1.146 129 Y HN 0.155 nan 8.280 nan 0.000 0.524 130 Q N 0.986 120.874 119.800 0.146 0.000 2.288 130 Q HA 0.271 4.611 4.340 0.000 0.000 0.254 130 Q C 0.440 176.479 176.000 0.065 0.000 0.932 130 Q CA 0.395 56.258 55.803 0.101 0.000 0.902 130 Q CB 2.094 30.881 28.738 0.083 0.000 1.203 130 Q HN 0.478 nan 8.270 nan 0.000 0.415 131 L N 0.338 121.595 121.223 0.056 0.000 3.017 131 L HA 0.174 4.514 4.340 0.000 0.000 0.265 131 L C 0.580 177.468 176.870 0.030 0.000 1.128 131 L CA 0.163 55.027 54.840 0.039 0.000 0.984 131 L CB 0.385 42.468 42.059 0.041 0.000 1.464 131 L HN 0.472 nan 8.230 nan 0.000 0.556 132 K N 0.000 120.419 120.400 0.031 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.300 56.287 0.022 0.000 0.838 132 K CB 0.000 32.512 32.500 0.021 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543