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 2b7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRVITYGTY DLLHYGHIEL LRRAREMGDY LIVALSTDEF NQIKHKKSYY DATA SEQUENCE DYEQRKMMLE SIRYVDLVIP EKGWGQKEDD VEKFDVDVFV MGHDWEGEFD DATA SEQUENCE FLKDKCEVIY LKRTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 K N 4.442 124.850 120.400 0.013 0.000 2.278 2 K HA 0.369 4.689 4.320 -0.000 0.000 0.289 2 K C -0.774 175.855 176.600 0.048 0.000 1.080 2 K CA -0.108 56.193 56.287 0.023 0.000 0.934 2 K CB 0.514 33.029 32.500 0.025 0.000 1.093 2 K HN 0.676 nan 8.250 nan 0.000 0.459 3 R N 2.596 123.121 120.500 0.042 0.000 2.254 3 R HA 0.268 4.608 4.340 -0.000 0.000 0.318 3 R C -0.585 175.769 176.300 0.090 0.000 1.031 3 R CA -0.660 55.497 56.100 0.096 0.000 0.905 3 R CB 1.373 31.697 30.300 0.040 0.000 1.050 3 R HN 0.254 nan 8.270 nan 0.000 0.456 4 V N 4.778 124.747 119.914 0.092 0.000 2.732 4 V HA 0.555 4.675 4.120 -0.000 0.000 0.310 4 V C 0.056 176.131 176.094 -0.031 0.000 1.053 4 V CA -0.836 61.475 62.300 0.018 0.000 0.957 4 V CB 1.944 33.757 31.823 -0.018 0.000 1.018 4 V HN 0.679 nan 8.190 nan 0.000 0.452 5 I N 1.656 122.169 120.570 -0.095 0.000 2.969 5 I HA 0.762 4.932 4.170 -0.000 0.000 0.307 5 I C -0.863 175.054 176.117 -0.335 0.000 1.149 5 I CA -0.012 61.172 61.300 -0.195 0.000 1.008 5 I CB 2.646 40.572 38.000 -0.123 0.000 1.232 5 I HN 0.761 nan 8.210 nan 0.000 0.435 6 T N 3.657 117.980 114.554 -0.386 0.000 2.942 6 T HA 0.548 4.898 4.350 -0.000 0.000 0.327 6 T C -1.745 172.770 174.700 -0.309 0.000 1.360 6 T CA -0.225 61.664 62.100 -0.352 0.000 1.055 6 T CB 0.801 69.544 68.868 -0.209 0.000 1.261 6 T HN 0.380 nan 8.240 nan 0.000 0.485 7 Y N 1.069 121.174 120.300 -0.326 0.000 2.567 7 Y HA 0.875 5.425 4.550 -0.000 0.000 0.333 7 Y C 1.034 176.912 175.900 -0.038 0.000 1.106 7 Y CA 0.030 58.022 58.100 -0.180 0.000 1.157 7 Y CB 2.238 40.538 38.460 -0.267 0.000 1.277 7 Y HN 1.105 nan 8.280 nan 0.000 0.490 8 G N -0.563 108.361 108.800 0.207 0.000 2.336 8 G HA2 0.228 4.188 3.960 -0.000 0.000 0.300 8 G HA3 0.228 4.188 3.960 -0.000 0.000 0.300 8 G C -0.236 174.782 174.900 0.196 0.000 1.375 8 G CA -0.344 44.836 45.100 0.132 0.000 0.885 8 G HN 0.458 nan 8.290 nan 0.000 0.599 9 T N -0.654 113.936 114.554 0.059 0.000 2.983 9 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 9 T C 0.638 175.434 174.700 0.161 0.000 1.037 9 T CA 1.427 63.595 62.100 0.113 0.000 1.142 9 T CB -0.349 68.559 68.868 0.067 0.000 0.876 9 T HN 0.822 nan 8.240 nan 0.000 0.455 10 Y N 2.190 122.523 120.300 0.054 0.000 2.988 10 Y HA -0.220 4.330 4.550 -0.000 0.000 0.193 10 Y C 0.974 176.836 175.900 -0.065 0.000 1.388 10 Y CA 0.033 58.110 58.100 -0.038 0.000 0.904 10 Y CB -1.867 36.548 38.460 -0.075 0.000 1.297 10 Y HN 0.248 nan 8.280 nan 0.000 0.432 11 D N 0.568 120.996 120.400 0.046 0.000 2.188 11 D HA 0.070 4.710 4.640 -0.000 0.000 0.239 11 D C 0.400 176.816 176.300 0.193 0.000 1.059 11 D CA 0.732 54.824 54.000 0.153 0.000 0.931 11 D CB 0.149 41.042 40.800 0.155 0.000 1.011 11 D HN 0.171 nan 8.370 nan 0.000 0.424 12 L N 2.129 123.419 121.223 0.112 0.000 2.399 12 L HA 0.278 4.618 4.340 -0.000 0.000 0.257 12 L C -0.372 176.422 176.870 -0.128 0.000 1.236 12 L CA 0.009 54.920 54.840 0.118 0.000 1.144 12 L CB -0.364 41.727 42.059 0.053 0.000 1.379 12 L HN 0.172 nan 8.230 nan 0.000 0.414 13 L N 2.850 123.914 121.223 -0.264 0.000 2.593 13 L HA -0.035 4.305 4.340 -0.000 0.000 0.287 13 L C 0.257 177.041 176.870 -0.143 0.000 1.243 13 L CA 0.336 54.862 54.840 -0.523 0.000 0.890 13 L CB -0.354 41.543 42.059 -0.270 0.000 1.134 13 L HN 0.622 nan 8.230 nan 0.000 0.502 14 H N 0.746 119.897 119.070 0.135 0.000 2.690 14 H HA 0.157 4.713 4.556 0.000 0.000 0.368 14 H C 0.225 175.749 175.328 0.326 0.000 1.150 14 H CA -1.245 54.952 56.048 0.249 0.000 1.174 14 H CB 0.466 30.378 29.762 0.250 0.000 1.684 14 H HN 0.436 nan 8.280 nan 0.000 0.538 15 Y N 2.604 123.138 120.300 0.390 0.000 2.387 15 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 15 Y C 2.214 178.327 175.900 0.355 0.000 1.196 15 Y CA 2.294 60.569 58.100 0.292 0.000 1.322 15 Y CB -0.607 37.956 38.460 0.173 0.000 0.970 15 Y HN 0.975 nan 8.280 nan 0.000 0.564 16 G N -1.253 107.889 108.800 0.570 0.000 2.440 16 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 16 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 16 G C 1.193 176.094 174.900 0.002 0.000 1.154 16 G CA 1.333 46.624 45.100 0.318 0.000 0.767 16 G HN 0.555 nan 8.290 nan 0.000 0.552 17 H N 0.441 119.473 119.070 -0.063 0.000 2.357 17 H HA 0.049 4.605 4.556 0.000 0.000 0.301 17 H C 2.612 177.920 175.328 -0.033 0.000 1.082 17 H CA 0.978 57.023 56.048 -0.006 0.000 1.342 17 H CB -0.179 29.613 29.762 0.050 0.000 1.389 17 H HN 0.215 nan 8.280 nan 0.000 0.511 18 I N 0.839 121.378 120.570 -0.053 0.000 2.208 18 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 18 I C 2.327 178.287 176.117 -0.263 0.000 1.097 18 I CA 1.347 62.540 61.300 -0.179 0.000 1.363 18 I CB -0.710 37.082 38.000 -0.348 0.000 1.051 18 I HN 0.277 nan 8.210 nan 0.000 0.413 19 E N 1.337 121.262 120.200 -0.458 0.000 2.077 19 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 19 E C 2.259 178.795 176.600 -0.108 0.000 0.989 19 E CA 1.034 57.282 56.400 -0.254 0.000 0.800 19 E CB -0.474 29.126 29.700 -0.167 0.000 0.746 19 E HN 0.436 nan 8.360 nan 0.000 0.452 20 L N -0.174 121.017 121.223 -0.053 0.000 1.989 20 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 20 L C 2.381 179.244 176.870 -0.012 0.000 1.071 20 L CA 1.279 56.120 54.840 0.002 0.000 0.749 20 L CB -0.255 41.840 42.059 0.059 0.000 0.890 20 L HN 0.222 nan 8.230 nan 0.000 0.431 21 L N -0.705 120.521 121.223 0.005 0.000 2.012 21 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 21 L C 2.829 179.650 176.870 -0.081 0.000 1.073 21 L CA 1.588 56.413 54.840 -0.025 0.000 0.748 21 L CB -0.696 41.358 42.059 -0.008 0.000 0.891 21 L HN 0.328 nan 8.230 nan 0.000 0.431 22 R N 0.358 120.752 120.500 -0.176 0.000 2.073 22 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 22 R C 2.520 178.624 176.300 -0.328 0.000 1.134 22 R CA 1.531 57.292 56.100 -0.564 0.000 0.952 22 R CB -0.101 29.730 30.300 -0.783 0.000 0.850 22 R HN 0.273 nan 8.270 nan 0.000 0.433 23 R N -0.189 120.198 120.500 -0.189 0.000 2.091 23 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 23 R C 2.337 178.582 176.300 -0.092 0.000 1.136 23 R CA 1.492 57.523 56.100 -0.115 0.000 0.959 23 R CB -0.358 29.906 30.300 -0.060 0.000 0.856 23 R HN 0.286 nan 8.270 nan 0.000 0.437 24 A N 1.055 123.824 122.820 -0.084 0.000 1.845 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 24 A C 2.119 179.656 177.584 -0.077 0.000 1.195 24 A CA 1.292 53.284 52.037 -0.075 0.000 0.616 24 A CB -0.552 18.399 19.000 -0.081 0.000 0.832 24 A HN 0.197 nan 8.150 nan 0.000 0.443 25 R N -0.388 120.057 120.500 -0.091 0.000 2.159 25 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 25 R C 1.984 178.247 176.300 -0.062 0.000 1.131 25 R CA 1.531 57.590 56.100 -0.068 0.000 0.982 25 R CB -0.263 30.012 30.300 -0.042 0.000 0.868 25 R HN 0.713 nan 8.270 nan 0.000 0.453 26 E N -0.152 119.990 120.200 -0.096 0.000 2.265 26 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 26 E C 1.435 178.011 176.600 -0.039 0.000 0.996 26 E CA 0.961 57.315 56.400 -0.077 0.000 0.832 26 E CB 0.070 29.712 29.700 -0.098 0.000 0.756 26 E HN 0.402 nan 8.360 nan 0.000 0.491 27 M N -0.607 118.974 119.600 -0.033 0.000 2.561 27 M HA 0.134 4.614 4.480 -0.000 0.000 0.238 27 M C 0.855 177.155 176.300 -0.000 0.000 1.131 27 M CA 0.126 55.417 55.300 -0.014 0.000 1.046 27 M CB 0.922 33.514 32.600 -0.015 0.000 1.532 27 M HN -0.007 nan 8.290 nan 0.000 0.497 28 G N -0.530 108.273 108.800 0.005 0.000 2.772 28 G HA2 0.261 4.221 3.960 -0.000 0.000 0.284 28 G HA3 0.261 4.221 3.960 -0.000 0.000 0.284 28 G C -0.945 173.978 174.900 0.039 0.000 1.217 28 G CA -0.395 44.721 45.100 0.026 0.000 0.831 28 G HN 0.127 nan 8.290 nan 0.000 0.523 29 D N -1.016 119.428 120.400 0.072 0.000 2.469 29 D HA 0.199 4.839 4.640 -0.000 0.000 0.213 29 D C -1.010 175.389 176.300 0.164 0.000 1.135 29 D CA 0.389 54.442 54.000 0.089 0.000 0.834 29 D CB 1.662 42.508 40.800 0.077 0.000 1.009 29 D HN 0.181 nan 8.370 nan 0.000 0.507 30 Y N 1.218 121.508 120.300 -0.016 0.000 2.390 30 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 30 Y C -2.175 173.698 175.900 -0.046 0.000 1.151 30 Y CA -1.213 56.872 58.100 -0.025 0.000 1.053 30 Y CB 1.311 39.760 38.460 -0.018 0.000 1.277 30 Y HN -0.215 nan 8.280 nan 0.000 0.432 31 L N 7.466 128.529 121.223 -0.267 0.000 2.333 31 L HA 0.710 5.050 4.340 -0.000 0.000 0.280 31 L C -1.535 175.135 176.870 -0.334 0.000 1.004 31 L CA -0.567 54.147 54.840 -0.210 0.000 0.820 31 L CB 1.066 43.026 42.059 -0.165 0.000 1.247 31 L HN 0.603 nan 8.230 nan 0.000 0.416 32 I N 5.358 125.792 120.570 -0.226 0.000 2.412 32 I HA 0.506 4.676 4.170 -0.000 0.000 0.296 32 I C -0.790 175.122 176.117 -0.343 0.000 0.987 32 I CA -0.984 60.143 61.300 -0.288 0.000 1.180 32 I CB 1.954 39.805 38.000 -0.249 0.000 1.340 32 I HN 0.255 nan 8.210 nan 0.000 0.455 33 V N 4.943 124.631 119.914 -0.378 0.000 2.444 33 V HA 0.485 4.605 4.120 -0.000 0.000 0.294 33 V C 0.252 176.095 176.094 -0.418 0.000 1.022 33 V CA -0.698 61.362 62.300 -0.400 0.000 0.850 33 V CB 1.588 33.160 31.823 -0.418 0.000 0.992 33 V HN 0.836 nan 8.190 nan 0.000 0.426 34 A N 5.542 128.035 122.820 -0.547 0.000 2.506 34 A HA 0.616 4.936 4.320 -0.000 0.000 0.320 34 A C -0.501 176.957 177.584 -0.209 0.000 1.424 34 A CA -0.276 51.440 52.037 -0.534 0.000 1.044 34 A CB -0.089 18.201 19.000 -1.182 0.000 1.140 34 A HN 0.816 nan 8.150 nan 0.000 0.538 35 L N 3.100 124.281 121.223 -0.069 0.000 2.361 35 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 35 L C 0.489 177.512 176.870 0.255 0.000 1.113 35 L CA 0.573 55.464 54.840 0.084 0.000 0.849 35 L CB 0.766 42.803 42.059 -0.036 0.000 1.155 35 L HN 0.541 nan 8.230 nan 0.000 0.452 36 S N 3.024 118.888 115.700 0.273 0.000 2.525 36 S HA 0.155 4.625 4.470 -0.000 0.000 0.285 36 S C 0.467 175.294 174.600 0.378 0.000 1.283 36 S CA 0.006 58.422 58.200 0.360 0.000 1.072 36 S CB -0.090 63.305 63.200 0.325 0.000 0.867 36 S HN 0.855 nan 8.310 nan 0.000 0.492 37 T N 0.650 115.378 114.554 0.290 0.000 2.748 37 T HA 0.118 4.468 4.350 -0.000 0.000 0.304 37 T C 0.689 175.494 174.700 0.175 0.000 1.041 37 T CA -0.544 61.634 62.100 0.130 0.000 1.033 37 T CB 0.419 69.239 68.868 -0.080 0.000 0.995 37 T HN 0.462 nan 8.240 nan 0.000 0.536 38 D N 0.496 120.970 120.400 0.123 0.000 2.183 38 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 38 D C 1.943 178.285 176.300 0.070 0.000 0.969 38 D CA 1.021 55.083 54.000 0.103 0.000 0.842 38 D CB 0.021 40.876 40.800 0.093 0.000 0.957 38 D HN 0.631 nan 8.370 nan 0.000 0.484 39 E N 0.409 120.648 120.200 0.065 0.000 2.031 39 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 39 E C 1.734 178.408 176.600 0.123 0.000 0.994 39 E CA 0.449 56.893 56.400 0.074 0.000 0.800 39 E CB -0.570 29.167 29.700 0.061 0.000 0.752 39 E HN 0.257 nan 8.360 nan 0.000 0.447 40 F N 1.382 121.328 119.950 -0.006 0.000 2.234 40 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 40 F C 1.774 177.578 175.800 0.006 0.000 1.087 40 F CA 1.316 59.301 58.000 -0.025 0.000 1.340 40 F CB -0.440 38.505 39.000 -0.091 0.000 1.031 40 F HN 0.013 nan 8.300 nan 0.000 0.500 41 N N -0.449 118.192 118.700 -0.098 0.000 2.104 41 N HA -0.289 4.451 4.740 -0.000 0.000 0.190 41 N C 1.925 177.357 175.510 -0.129 0.000 1.024 41 N CA 1.065 54.020 53.050 -0.157 0.000 0.853 41 N CB -0.132 38.364 38.487 0.014 0.000 1.008 41 N HN 0.290 nan 8.380 nan 0.000 0.424 42 Q N 0.844 120.616 119.800 -0.046 0.000 2.046 42 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 42 Q C 1.890 177.906 176.000 0.027 0.000 0.975 42 Q CA 1.217 57.014 55.803 -0.011 0.000 0.836 42 Q CB -0.218 28.526 28.738 0.010 0.000 0.896 42 Q HN 0.361 nan 8.270 nan 0.000 0.428 43 I N 0.783 121.371 120.570 0.031 0.000 2.185 43 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 43 I C 1.708 177.938 176.117 0.188 0.000 1.088 43 I CA 1.634 63.025 61.300 0.150 0.000 1.347 43 I CB -0.946 37.185 38.000 0.219 0.000 1.041 43 I HN 0.283 nan 8.210 nan 0.000 0.415 44 K N -0.288 120.027 120.400 -0.140 0.000 2.589 44 K HA -0.090 4.229 4.320 -0.000 0.000 0.192 44 K C -0.330 176.386 176.600 0.194 0.000 1.029 44 K CA 0.106 56.376 56.287 -0.027 0.000 1.031 44 K CB -0.177 32.137 32.500 -0.310 0.000 0.821 44 K HN 0.313 nan 8.250 nan 0.000 0.502 45 H N -0.134 118.934 119.070 -0.004 0.000 2.819 45 H HA -0.122 4.434 4.556 -0.000 0.000 0.323 45 H C -0.772 174.564 175.328 0.013 0.000 1.243 45 H CA 0.475 56.535 56.048 0.020 0.000 1.163 45 H CB -1.028 28.760 29.762 0.044 0.000 1.493 45 H HN 0.034 nan 8.280 nan 0.000 0.434 46 K N 0.327 120.765 120.400 0.063 0.000 2.536 46 K HA 0.554 4.874 4.320 -0.000 0.000 0.269 46 K C -0.071 176.541 176.600 0.019 0.000 0.965 46 K CA -0.909 55.404 56.287 0.042 0.000 0.860 46 K CB 2.522 35.047 32.500 0.042 0.000 1.423 46 K HN 0.176 nan 8.250 nan 0.000 0.438 47 K N 1.397 121.813 120.400 0.028 0.000 2.827 47 K HA 0.161 4.481 4.320 -0.000 0.000 0.186 47 K C -0.548 176.077 176.600 0.041 0.000 1.093 47 K CA -0.138 56.163 56.287 0.023 0.000 0.993 47 K CB 0.442 32.948 32.500 0.009 0.000 1.199 47 K HN 0.729 nan 8.250 nan 0.000 0.598 48 S N 1.502 117.236 115.700 0.057 0.000 2.553 48 S HA -0.164 4.306 4.470 -0.000 0.000 0.293 48 S C 0.961 175.602 174.600 0.068 0.000 1.296 48 S CA -0.108 58.144 58.200 0.087 0.000 1.046 48 S CB 0.315 63.582 63.200 0.111 0.000 0.810 48 S HN 0.593 nan 8.310 nan 0.000 0.505 49 Y N 2.777 123.030 120.300 -0.077 0.000 2.220 49 Y HA 0.131 4.681 4.550 0.000 0.000 0.291 49 Y C 0.160 175.903 175.900 -0.262 0.000 1.129 49 Y CA 0.860 58.825 58.100 -0.225 0.000 1.161 49 Y CB -0.057 38.173 38.460 -0.384 0.000 0.997 49 Y HN 0.720 nan 8.280 nan 0.000 0.522 50 Y N 1.866 122.219 120.300 0.088 0.000 2.323 50 Y HA 0.256 4.806 4.550 -0.000 0.000 0.331 50 Y C 0.161 176.063 175.900 0.003 0.000 1.092 50 Y CA -1.793 56.310 58.100 0.004 0.000 1.150 50 Y CB 0.325 38.828 38.460 0.071 0.000 1.200 50 Y HN 0.146 nan 8.280 nan 0.000 0.472 51 D N 0.792 121.283 120.400 0.153 0.000 2.358 51 D HA -0.076 4.564 4.640 -0.000 0.000 0.244 51 D C 1.061 177.444 176.300 0.140 0.000 1.163 51 D CA -0.371 53.703 54.000 0.124 0.000 0.945 51 D CB 0.362 41.216 40.800 0.089 0.000 1.152 51 D HN 0.631 nan 8.370 nan 0.000 0.451 52 Y N 0.760 121.089 120.300 0.048 0.000 2.029 52 Y HA -0.348 4.202 4.550 -0.000 0.000 0.269 52 Y C 2.010 177.918 175.900 0.013 0.000 1.201 52 Y CA 2.602 60.723 58.100 0.035 0.000 1.115 52 Y CB -0.101 38.376 38.460 0.028 0.000 0.945 52 Y HN 0.419 nan 8.280 nan 0.000 0.497 53 E N 0.361 120.620 120.200 0.100 0.000 2.049 53 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 53 E C 2.129 178.656 176.600 -0.122 0.000 1.007 53 E CA 2.092 58.484 56.400 -0.013 0.000 0.809 53 E CB -0.546 29.200 29.700 0.077 0.000 0.749 53 E HN 0.736 nan 8.360 nan 0.000 0.450 54 Q N 0.079 119.839 119.800 -0.065 0.000 2.084 54 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 54 Q C 2.313 178.199 176.000 -0.191 0.000 0.978 54 Q CA 1.149 56.891 55.803 -0.103 0.000 0.844 54 Q CB -0.226 28.499 28.738 -0.023 0.000 0.898 54 Q HN 0.186 nan 8.270 nan 0.000 0.426 55 R N 0.822 121.221 120.500 -0.167 0.000 2.096 55 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 55 R C 2.270 178.403 176.300 -0.278 0.000 1.127 55 R CA 1.259 57.245 56.100 -0.190 0.000 0.968 55 R CB -0.172 30.074 30.300 -0.091 0.000 0.861 55 R HN 0.155 nan 8.270 nan 0.000 0.440 56 K N 1.023 121.185 120.400 -0.397 0.000 2.025 56 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 56 K C 2.157 178.593 176.600 -0.273 0.000 1.049 56 K CA 1.326 57.363 56.287 -0.416 0.000 0.933 56 K CB -0.060 32.110 32.500 -0.549 0.000 0.714 56 K HN 0.056 nan 8.250 nan 0.000 0.438 57 M N 0.368 119.834 119.600 -0.223 0.000 2.108 57 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 57 M C 2.217 178.408 176.300 -0.183 0.000 1.066 57 M CA 1.717 56.913 55.300 -0.173 0.000 1.107 57 M CB -0.080 32.435 32.600 -0.141 0.000 1.356 57 M HN 0.314 nan 8.290 nan 0.000 0.406 58 M N 0.579 120.053 119.600 -0.210 0.000 2.099 58 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 58 M C 1.703 177.879 176.300 -0.207 0.000 1.067 58 M CA 1.850 57.025 55.300 -0.208 0.000 1.124 58 M CB -0.627 31.826 32.600 -0.244 0.000 1.353 58 M HN 0.326 nan 8.290 nan 0.000 0.410 59 L N -0.131 120.950 121.223 -0.237 0.000 1.989 59 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 59 L C 2.305 179.030 176.870 -0.242 0.000 1.071 59 L CA 1.828 56.506 54.840 -0.269 0.000 0.749 59 L CB -1.013 40.847 42.059 -0.332 0.000 0.890 59 L HN 0.407 nan 8.230 nan 0.000 0.431 60 E N -0.180 119.887 120.200 -0.221 0.000 2.209 60 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 60 E C 2.118 178.612 176.600 -0.176 0.000 0.993 60 E CA 1.512 57.796 56.400 -0.193 0.000 0.819 60 E CB -0.185 29.416 29.700 -0.165 0.000 0.745 60 E HN 0.569 nan 8.360 nan 0.000 0.477 61 S N 0.415 116.013 115.700 -0.170 0.000 2.561 61 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 61 S C 0.951 175.445 174.600 -0.178 0.000 0.977 61 S CA -0.048 58.060 58.200 -0.153 0.000 0.926 61 S CB -0.022 63.097 63.200 -0.135 0.000 0.769 61 S HN -0.009 nan 8.310 nan 0.000 0.533 62 I N 3.114 123.560 120.570 -0.207 0.000 2.396 62 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 62 I C 1.647 177.562 176.117 -0.337 0.000 1.056 62 I CA -0.286 60.859 61.300 -0.259 0.000 1.365 62 I CB 0.564 38.429 38.000 -0.226 0.000 1.407 62 I HN 0.254 nan 8.210 nan 0.000 0.509 63 R N 4.312 124.524 120.500 -0.481 0.000 2.153 63 R HA -0.240 4.100 4.340 -0.000 0.000 0.252 63 R C 1.018 177.067 176.300 -0.420 0.000 1.158 63 R CA 1.991 57.782 56.100 -0.516 0.000 0.975 63 R CB -0.271 29.590 30.300 -0.733 0.000 0.871 63 R HN 0.588 nan 8.270 nan 0.000 0.450 64 Y N -0.497 119.742 120.300 -0.102 0.000 2.544 64 Y HA 0.109 4.659 4.550 0.000 0.000 0.286 64 Y C 0.861 176.654 175.900 -0.179 0.000 1.141 64 Y CA -0.401 57.626 58.100 -0.121 0.000 1.299 64 Y CB 0.060 38.459 38.460 -0.101 0.000 1.030 64 Y HN -0.237 nan 8.280 nan 0.000 0.543 65 V N 2.389 122.223 119.914 -0.133 0.000 2.408 65 V HA 0.038 4.158 4.120 -0.000 0.000 0.267 65 V C 0.555 176.491 176.094 -0.264 0.000 1.047 65 V CA -0.294 61.875 62.300 -0.217 0.000 0.937 65 V CB 1.153 32.826 31.823 -0.250 0.000 0.999 65 V HN 0.330 nan 8.190 nan 0.000 0.472 66 D N 3.480 123.656 120.400 -0.373 0.000 2.301 66 D HA 0.189 4.829 4.640 -0.000 0.000 0.206 66 D C 0.022 176.054 176.300 -0.447 0.000 0.979 66 D CA 0.709 54.410 54.000 -0.498 0.000 0.874 66 D CB 1.267 41.468 40.800 -0.999 0.000 0.968 66 D HN 0.311 nan 8.370 nan 0.000 0.510 67 L N 0.456 121.438 121.223 -0.402 0.000 2.591 67 L HA 0.228 4.568 4.340 -0.000 0.000 0.257 67 L C -1.868 174.836 176.870 -0.276 0.000 0.935 67 L CA -0.559 54.118 54.840 -0.272 0.000 0.873 67 L CB 2.387 44.330 42.059 -0.193 0.000 1.397 67 L HN -0.359 nan 8.230 nan 0.000 0.414 68 V N 5.177 124.955 119.914 -0.226 0.000 2.487 68 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 68 V C -0.115 175.873 176.094 -0.177 0.000 1.028 68 V CA -0.465 61.694 62.300 -0.234 0.000 0.860 68 V CB 1.498 33.183 31.823 -0.230 0.000 0.991 68 V HN 0.693 nan 8.190 nan 0.000 0.427 69 I N 2.813 123.254 120.570 -0.215 0.000 2.846 69 I HA 0.781 4.951 4.170 -0.000 0.000 0.307 69 I C -2.710 173.386 176.117 -0.035 0.000 1.053 69 I CA -2.766 58.444 61.300 -0.149 0.000 1.050 69 I CB 2.852 40.644 38.000 -0.347 0.000 1.239 69 I HN 0.377 nan 8.210 nan 0.000 0.439 70 P HA 0.132 nan 4.420 nan 0.000 0.281 70 P C -1.144 176.153 177.300 -0.005 0.000 1.252 70 P CA 0.073 63.220 63.100 0.078 0.000 0.778 70 P CB 1.136 32.793 31.700 -0.071 0.000 0.895 71 E N 3.465 123.678 120.200 0.021 0.000 2.014 71 E HA 0.119 4.469 4.350 -0.000 0.000 0.275 71 E C 0.278 176.785 176.600 -0.154 0.000 0.997 71 E CA -0.509 55.864 56.400 -0.046 0.000 0.804 71 E CB 0.416 30.144 29.700 0.046 0.000 1.090 71 E HN 0.277 nan 8.360 nan 0.000 0.401 72 K N 2.659 122.930 120.400 -0.215 0.000 2.379 72 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 72 K C 0.560 176.913 176.600 -0.412 0.000 1.031 72 K CA 0.285 56.449 56.287 -0.204 0.000 1.037 72 K CB 1.031 33.470 32.500 -0.102 0.000 0.824 72 K HN 0.474 nan 8.250 nan 0.000 0.516 73 G N -0.783 107.570 108.800 -0.744 0.000 2.559 73 G HA2 0.164 4.124 3.960 -0.000 0.000 0.291 73 G HA3 0.164 4.124 3.960 -0.000 0.000 0.291 73 G C -1.060 173.379 174.900 -0.769 0.000 1.424 73 G CA -0.966 43.657 45.100 -0.794 0.000 0.786 73 G HN 0.122 nan 8.290 nan 0.000 0.485 74 W N -0.183 120.976 121.300 -0.234 0.000 2.402 74 W HA 0.192 4.853 4.660 0.000 0.000 0.286 74 W C 2.091 178.609 176.519 -0.001 0.000 1.221 74 W CA 0.980 58.312 57.345 -0.022 0.000 1.257 74 W CB 0.469 30.026 29.460 0.162 0.000 1.120 74 W HN 0.623 nan 8.180 nan 0.000 0.551 75 G N 0.208 109.127 108.800 0.199 0.000 4.084 75 G HA2 0.125 4.085 3.960 -0.000 0.000 0.293 75 G HA3 0.125 4.085 3.960 -0.000 0.000 0.293 75 G C 0.669 175.623 174.900 0.090 0.000 1.303 75 G CA -0.235 44.947 45.100 0.137 0.000 1.289 75 G HN 0.417 nan 8.290 nan 0.000 0.609 76 Q N -1.065 118.779 119.800 0.073 0.000 2.245 76 Q HA 0.281 4.621 4.340 -0.000 0.000 0.236 76 Q C 1.682 177.770 176.000 0.145 0.000 0.842 76 Q CA -0.333 55.524 55.803 0.090 0.000 0.945 76 Q CB 0.189 28.965 28.738 0.064 0.000 1.122 76 Q HN 0.238 nan 8.270 nan 0.000 0.506 77 K N 1.844 122.310 120.400 0.109 0.000 2.000 77 K HA -0.223 4.097 4.320 -0.000 0.000 0.218 77 K C 1.800 178.487 176.600 0.145 0.000 1.053 77 K CA 2.248 58.591 56.287 0.094 0.000 0.946 77 K CB -0.125 32.288 32.500 -0.146 0.000 0.723 77 K HN 0.318 nan 8.250 nan 0.000 0.446 78 E N 0.712 121.007 120.200 0.158 0.000 2.108 78 E HA -0.256 4.094 4.350 -0.000 0.000 0.203 78 E C 2.009 178.681 176.600 0.119 0.000 1.022 78 E CA 1.466 57.950 56.400 0.140 0.000 0.823 78 E CB -0.140 29.673 29.700 0.189 0.000 0.744 78 E HN 0.303 nan 8.360 nan 0.000 0.456 79 D N 0.478 120.950 120.400 0.121 0.000 2.097 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 79 D C 1.620 178.000 176.300 0.132 0.000 0.989 79 D CA 0.960 55.019 54.000 0.099 0.000 0.827 79 D CB -0.071 40.779 40.800 0.082 0.000 0.966 79 D HN 0.081 nan 8.370 nan 0.000 0.456 80 D N 0.302 120.833 120.400 0.219 0.000 2.106 80 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 80 D C 2.355 178.856 176.300 0.336 0.000 0.997 80 D CA 0.638 54.855 54.000 0.363 0.000 0.834 80 D CB -0.516 40.526 40.800 0.403 0.000 0.956 80 D HN 0.091 nan 8.370 nan 0.000 0.448 81 V N 0.999 121.063 119.914 0.251 0.000 2.278 81 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 81 V C 2.467 178.642 176.094 0.134 0.000 1.062 81 V CA 2.196 64.611 62.300 0.191 0.000 1.038 81 V CB -0.488 31.411 31.823 0.128 0.000 0.646 81 V HN 0.146 nan 8.190 nan 0.000 0.447 82 E N 0.491 120.745 120.200 0.090 0.000 2.033 82 E HA -0.187 4.163 4.350 -0.000 0.000 0.189 82 E C 2.253 178.845 176.600 -0.014 0.000 0.979 82 E CA 1.593 58.014 56.400 0.035 0.000 0.802 82 E CB -0.388 29.324 29.700 0.020 0.000 0.763 82 E HN 0.506 nan 8.360 nan 0.000 0.449 83 K N -1.029 119.336 120.400 -0.059 0.000 2.152 83 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 83 K C 0.752 177.078 176.600 -0.458 0.000 1.048 83 K CA 1.394 57.514 56.287 -0.279 0.000 0.933 83 K CB -0.173 32.090 32.500 -0.394 0.000 0.721 83 K HN 0.192 nan 8.250 nan 0.000 0.447 84 F N 0.404 120.360 119.950 0.009 0.000 2.639 84 F HA 0.136 4.663 4.527 -0.000 0.000 0.302 84 F C -0.117 175.669 175.800 -0.023 0.000 1.097 84 F CA -0.336 57.662 58.000 -0.004 0.000 1.294 84 F CB 0.300 39.309 39.000 0.015 0.000 1.027 84 F HN 0.067 nan 8.300 nan 0.000 0.550 85 D N 1.141 121.592 120.400 0.085 0.000 2.697 85 D HA -0.183 4.457 4.640 -0.000 0.000 0.238 85 D C -0.532 175.807 176.300 0.065 0.000 1.152 85 D CA 0.121 54.148 54.000 0.043 0.000 0.666 85 D CB -0.729 40.066 40.800 -0.008 0.000 1.037 85 D HN -0.016 nan 8.370 nan 0.000 0.423 86 V N 1.333 121.313 119.914 0.110 0.000 2.508 86 V HA 0.111 4.231 4.120 -0.000 0.000 0.281 86 V C 1.341 177.481 176.094 0.077 0.000 1.041 86 V CA 0.138 62.502 62.300 0.107 0.000 1.016 86 V CB 1.565 33.478 31.823 0.150 0.000 0.984 86 V HN 0.266 nan 8.190 nan 0.000 0.478 87 D N 2.892 123.329 120.400 0.061 0.000 2.323 87 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 87 D C 0.193 176.525 176.300 0.055 0.000 0.973 87 D CA 0.963 54.990 54.000 0.046 0.000 0.890 87 D CB 0.910 41.729 40.800 0.032 0.000 1.011 87 D HN 0.362 nan 8.370 nan 0.000 0.499 88 V N 1.370 121.321 119.914 0.060 0.000 2.540 88 V HA 0.307 4.427 4.120 -0.000 0.000 0.302 88 V C -1.012 175.134 176.094 0.086 0.000 1.035 88 V CA -0.953 61.384 62.300 0.061 0.000 0.873 88 V CB 2.395 34.234 31.823 0.027 0.000 0.992 88 V HN -0.061 nan 8.190 nan 0.000 0.428 89 F N 5.526 125.438 119.950 -0.064 0.000 2.402 89 F HA 0.765 5.292 4.527 -0.000 0.000 0.355 89 F C -0.517 175.210 175.800 -0.122 0.000 1.123 89 F CA -0.418 57.531 58.000 -0.086 0.000 1.021 89 F CB 1.316 40.236 39.000 -0.133 0.000 1.160 89 F HN 0.272 nan 8.300 nan 0.000 0.451 90 V N 7.257 126.880 119.914 -0.485 0.000 2.628 90 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 90 V C -0.194 175.666 176.094 -0.390 0.000 1.045 90 V CA -0.742 61.372 62.300 -0.310 0.000 0.905 90 V CB 1.778 33.506 31.823 -0.159 0.000 0.997 90 V HN 0.757 nan 8.190 nan 0.000 0.436 91 M N 1.802 121.332 119.600 -0.118 0.000 2.622 91 M HA 0.501 4.981 4.480 -0.000 0.000 0.276 91 M C 0.290 176.764 176.300 0.289 0.000 1.265 91 M CA -0.278 55.050 55.300 0.046 0.000 0.850 91 M CB 2.033 34.748 32.600 0.192 0.000 1.720 91 M HN 0.793 nan 8.290 nan 0.000 0.465 92 G N -0.535 108.487 108.800 0.370 0.000 2.667 92 G HA2 0.131 4.091 3.960 -0.000 0.000 0.250 92 G HA3 0.131 4.091 3.960 -0.000 0.000 0.250 92 G C 0.575 175.791 174.900 0.527 0.000 1.212 92 G CA 0.221 45.569 45.100 0.414 0.000 0.874 92 G HN 0.939 nan 8.290 nan 0.000 0.561 93 H N -0.311 118.927 119.070 0.280 0.000 2.422 93 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 93 H C 1.630 177.033 175.328 0.125 0.000 1.098 93 H CA 1.924 58.095 56.048 0.204 0.000 1.315 93 H CB -0.029 29.800 29.762 0.112 0.000 1.382 93 H HN 0.534 nan 8.280 nan 0.000 0.523 94 D N -1.349 119.080 120.400 0.048 0.000 2.390 94 D HA -0.070 4.570 4.640 -0.000 0.000 0.235 94 D C 0.506 176.571 176.300 -0.392 0.000 1.040 94 D CA 0.474 54.347 54.000 -0.212 0.000 0.923 94 D CB -0.213 40.479 40.800 -0.181 0.000 0.886 94 D HN 0.561 nan 8.370 nan 0.000 0.532 95 W N 0.621 121.901 121.300 -0.033 0.000 2.870 95 W HA 0.204 4.864 4.660 0.000 0.000 0.358 95 W C 0.312 176.605 176.519 -0.378 0.000 1.043 95 W CA -0.638 56.718 57.345 0.018 0.000 1.692 95 W CB 0.142 29.870 29.460 0.447 0.000 1.100 95 W HN -0.187 nan 8.180 nan 0.000 0.557 96 E N 0.602 120.449 120.200 -0.589 0.000 2.900 96 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 96 E C 1.568 177.642 176.600 -0.877 0.000 0.918 96 E CA 1.820 57.451 56.400 -1.281 0.000 0.960 96 E CB 0.159 29.434 29.700 -0.708 0.000 0.908 96 E HN 0.363 nan 8.360 nan 0.000 0.511 97 G N 4.100 112.353 108.800 -0.912 0.000 2.347 97 G HA2 -0.449 3.510 3.960 -0.000 0.000 0.247 97 G HA3 -0.449 3.510 3.960 -0.000 0.000 0.247 97 G C 0.976 175.825 174.900 -0.085 0.000 1.037 97 G CA 0.658 45.619 45.100 -0.232 0.000 0.622 97 G HN 0.657 nan 8.290 nan 0.000 0.521 98 E N -0.098 119.990 120.200 -0.186 0.000 2.331 98 E HA 0.093 4.443 4.350 -0.000 0.000 0.199 98 E C 1.235 177.544 176.600 -0.485 0.000 1.008 98 E CA 1.256 57.455 56.400 -0.335 0.000 0.843 98 E CB -0.245 29.201 29.700 -0.423 0.000 0.761 98 E HN 0.608 nan 8.360 nan 0.000 0.507 99 F N -0.876 119.303 119.950 0.382 0.000 2.815 99 F HA 0.274 4.801 4.527 0.000 0.000 0.323 99 F C 0.608 176.228 175.800 -0.300 0.000 1.151 99 F CA -0.598 57.384 58.000 -0.030 0.000 1.191 99 F CB 0.393 39.235 39.000 -0.264 0.000 1.069 99 F HN -0.127 nan 8.300 nan 0.000 0.514 100 D N 0.591 121.089 120.400 0.164 0.000 2.271 100 D HA -0.233 4.407 4.640 -0.000 0.000 0.207 100 D C 2.102 178.413 176.300 0.019 0.000 0.983 100 D CA 1.557 55.616 54.000 0.099 0.000 0.878 100 D CB -0.420 40.475 40.800 0.158 0.000 0.920 100 D HN 0.449 nan 8.370 nan 0.000 0.479 101 F N -0.598 119.372 119.950 0.033 0.000 2.494 101 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 101 F C 1.485 177.268 175.800 -0.028 0.000 1.106 101 F CA 0.570 58.574 58.000 0.006 0.000 1.452 101 F CB -0.698 38.311 39.000 0.015 0.000 1.085 101 F HN -0.044 nan 8.300 nan 0.000 0.569 102 L N 0.274 121.140 121.223 -0.595 0.000 2.509 102 L HA 0.046 4.386 4.340 -0.000 0.000 0.222 102 L C 2.206 178.938 176.870 -0.231 0.000 1.123 102 L CA 0.387 54.928 54.840 -0.498 0.000 0.856 102 L CB -0.502 41.020 42.059 -0.896 0.000 0.985 102 L HN 0.080 nan 8.230 nan 0.000 0.456 103 K N 0.594 120.901 120.400 -0.155 0.000 2.173 103 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 103 K C 1.448 178.033 176.600 -0.025 0.000 1.046 103 K CA 1.746 57.996 56.287 -0.063 0.000 0.929 103 K CB -0.274 32.221 32.500 -0.009 0.000 0.720 103 K HN 0.468 nan 8.250 nan 0.000 0.453 104 D N 0.214 120.609 120.400 -0.009 0.000 2.355 104 D HA -0.098 4.542 4.640 -0.000 0.000 0.218 104 D C 1.165 177.469 176.300 0.006 0.000 1.004 104 D CA 0.702 54.708 54.000 0.011 0.000 0.880 104 D CB 0.237 41.055 40.800 0.030 0.000 0.911 104 D HN 0.051 nan 8.370 nan 0.000 0.528 105 K N 0.011 120.405 120.400 -0.011 0.000 2.365 105 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 105 K C 1.055 177.654 176.600 -0.001 0.000 1.079 105 K CA 0.368 56.654 56.287 -0.002 0.000 0.979 105 K CB 0.925 33.424 32.500 -0.002 0.000 0.929 105 K HN 0.428 nan 8.250 nan 0.000 0.523 106 C N -1.018 118.271 119.300 -0.017 0.000 3.284 106 C HA 0.437 4.897 4.460 -0.000 0.000 0.348 106 C C -0.873 174.117 174.990 -0.001 0.000 1.448 106 C CA -1.214 57.807 59.018 0.006 0.000 1.223 106 C CB 1.128 28.890 27.740 0.037 0.000 1.588 106 C HN 0.367 nan 8.230 nan 0.000 0.451 107 E N 0.828 121.042 120.200 0.023 0.000 2.217 107 E HA 0.508 4.858 4.350 -0.000 0.000 0.279 107 E C -0.780 175.839 176.600 0.032 0.000 1.068 107 E CA -0.185 56.228 56.400 0.021 0.000 0.882 107 E CB 0.769 30.485 29.700 0.027 0.000 1.039 107 E HN 0.548 nan 8.360 nan 0.000 0.418 108 V N 6.731 126.640 119.914 -0.008 0.000 2.394 108 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 108 V C -0.097 175.943 176.094 -0.091 0.000 1.031 108 V CA -0.658 61.617 62.300 -0.041 0.000 0.881 108 V CB 1.132 32.861 31.823 -0.157 0.000 0.982 108 V HN 0.617 nan 8.190 nan 0.000 0.451 109 I N 5.193 125.688 120.570 -0.125 0.000 2.499 109 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 109 I C -1.035 174.990 176.117 -0.152 0.000 1.048 109 I CA -0.921 60.321 61.300 -0.097 0.000 1.062 109 I CB 1.873 39.870 38.000 -0.006 0.000 1.238 109 I HN 0.504 nan 8.210 nan 0.000 0.426 110 Y N 5.532 125.950 120.300 0.197 0.000 2.369 110 Y HA 0.450 5.000 4.550 -0.000 0.000 0.337 110 Y C 0.610 176.633 175.900 0.206 0.000 0.961 110 Y CA -0.551 57.693 58.100 0.239 0.000 1.186 110 Y CB 1.140 39.768 38.460 0.280 0.000 1.139 110 Y HN 0.326 nan 8.280 nan 0.000 0.494 111 L N 4.196 125.597 121.223 0.297 0.000 2.476 111 L HA 0.073 4.412 4.340 -0.000 0.000 0.264 111 L C 1.357 178.341 176.870 0.190 0.000 1.224 111 L CA -0.418 54.536 54.840 0.190 0.000 0.821 111 L CB 0.603 42.740 42.059 0.131 0.000 1.101 111 L HN 0.637 nan 8.230 nan 0.000 0.488 112 K N 1.941 122.382 120.400 0.068 0.000 2.189 112 K HA 0.003 4.323 4.320 -0.000 0.000 0.218 112 K C 1.091 177.682 176.600 -0.014 0.000 1.031 112 K CA 0.612 56.868 56.287 -0.051 0.000 0.962 112 K CB -0.509 31.949 32.500 -0.069 0.000 1.005 112 K HN 0.323 nan 8.250 nan 0.000 0.459 113 R N 2.799 123.299 120.500 0.000 0.000 4.219 113 R HA 0.020 4.360 4.340 -0.000 0.000 0.203 113 R C -0.174 176.154 176.300 0.047 0.000 2.173 113 R CA 0.541 56.652 56.100 0.018 0.000 1.776 113 R CB -1.035 29.275 30.300 0.016 0.000 1.150 113 R HN 0.524 nan 8.270 nan 0.000 0.637 114 T N -2.069 112.534 114.554 0.082 0.000 3.315 114 T HA 0.170 4.520 4.350 -0.000 0.000 0.275 114 T C 0.359 175.122 174.700 0.106 0.000 1.598 114 T CA -0.834 61.325 62.100 0.098 0.000 1.368 114 T CB 0.371 69.327 68.868 0.146 0.000 1.079 114 T HN 0.054 nan 8.240 nan 0.000 0.703 115 E N 0.000 120.243 120.200 0.071 0.000 2.725 115 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 115 E CA 0.000 56.436 56.400 0.061 0.000 0.976 115 E CB 0.000 29.719 29.700 0.032 0.000 0.812 115 E HN 0.000 nan 8.360 nan 0.000 0.440