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 3kcr_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 R N 1.068 121.534 120.500 -0.057 0.000 2.515 2 R HA 0.515 4.855 4.340 -0.000 0.000 0.291 2 R C -1.347 174.623 176.300 -0.549 0.000 1.046 2 R CA -0.487 55.511 56.100 -0.170 0.000 0.914 2 R CB 1.494 31.688 30.300 -0.178 0.000 1.191 2 R HN 0.426 nan 8.270 nan 0.000 0.435 3 H N 3.861 122.934 119.070 0.005 0.000 2.806 3 H HA 0.153 4.709 4.556 -0.000 0.000 0.218 3 H C -0.467 174.864 175.328 0.005 0.000 1.392 3 H CA -0.514 55.537 56.048 0.004 0.000 1.358 3 H CB 0.613 30.378 29.762 0.004 0.000 1.944 3 H HN 0.509 nan 8.280 nan 0.000 0.530 4 R N 0.545 121.050 120.500 0.007 0.000 3.418 4 R HA -0.170 4.169 4.340 -0.000 0.000 0.274 4 R C -0.264 176.049 176.300 0.022 0.000 1.108 4 R CA 0.885 56.993 56.100 0.013 0.000 0.741 4 R CB -2.301 28.013 30.300 0.023 0.000 1.223 4 R HN 0.793 nan 8.270 nan 0.000 0.434 5 K N -2.764 117.644 120.400 0.014 0.000 2.607 5 K HA 0.580 4.900 4.320 -0.000 0.000 0.287 5 K C -0.602 176.000 176.600 0.004 0.000 0.996 5 K CA -0.923 55.376 56.287 0.021 0.000 0.876 5 K CB 1.127 33.652 32.500 0.043 0.000 1.496 5 K HN -0.105 nan 8.250 nan 0.000 0.415 6 S N -0.784 114.923 115.700 0.011 0.000 2.671 6 S HA 0.735 5.205 4.470 -0.000 0.000 0.272 6 S C 0.061 174.667 174.600 0.010 0.000 1.174 6 S CA -0.210 57.992 58.200 0.004 0.000 1.004 6 S CB 1.208 64.416 63.200 0.014 0.000 1.077 6 S HN 0.799 nan 8.310 nan 0.000 0.553 7 G N 0.875 109.679 108.800 0.007 0.000 3.743 7 G HA2 0.486 4.446 3.960 -0.000 0.000 0.289 7 G HA3 0.486 4.446 3.960 -0.000 0.000 0.289 7 G C -0.945 173.963 174.900 0.012 0.000 2.097 7 G CA -0.409 44.699 45.100 0.013 0.000 0.624 7 G HN 0.247 nan 8.290 nan 0.000 0.402 8 R N 0.337 120.848 120.500 0.019 0.000 2.680 8 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 8 R C 0.687 177.000 176.300 0.021 0.000 1.026 8 R CA -0.796 55.314 56.100 0.018 0.000 0.889 8 R CB 1.591 31.904 30.300 0.021 0.000 1.241 8 R HN 0.514 nan 8.270 nan 0.000 0.463 9 Q N 1.804 121.614 119.800 0.017 0.000 2.119 9 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 9 Q C 0.196 176.206 176.000 0.015 0.000 0.972 9 Q CA 1.251 57.062 55.803 0.014 0.000 0.847 9 Q CB 0.251 28.994 28.738 0.008 0.000 0.903 9 Q HN 0.402 nan 8.270 nan 0.000 0.433 10 L N -0.363 120.875 121.223 0.025 0.000 7.677 10 L HA -0.397 3.943 4.340 -0.000 0.000 0.053 10 L C 1.302 178.173 176.870 0.001 0.000 1.463 10 L CA 1.737 56.598 54.840 0.036 0.000 1.445 10 L CB -2.465 39.614 42.059 0.034 0.000 2.916 10 L HN 0.500 nan 8.230 nan 0.000 1.186 11 N N 0.710 119.384 118.700 -0.043 0.000 2.084 11 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 11 N C 1.713 177.200 175.510 -0.038 0.000 1.030 11 N CA 2.579 55.574 53.050 -0.092 0.000 0.849 11 N CB 0.565 38.902 38.487 -0.249 0.000 1.012 11 N HN 0.574 nan 8.380 nan 0.000 0.423 12 R N -1.610 118.879 120.500 -0.019 0.000 2.937 12 R HA 0.079 4.419 4.340 -0.000 0.000 0.036 12 R C -0.339 175.968 176.300 0.011 0.000 0.809 12 R CA -0.015 56.095 56.100 0.016 0.000 2.974 12 R CB -0.156 30.183 30.300 0.066 0.000 1.162 12 R HN 0.137 nan 8.270 nan 0.000 0.519 13 N N -0.790 117.912 118.700 0.002 0.000 3.061 13 N HA 0.192 4.932 4.740 -0.000 0.000 0.346 13 N C -0.015 175.475 175.510 -0.033 0.000 1.392 13 N CA -0.067 52.982 53.050 -0.002 0.000 0.762 13 N CB 1.408 39.906 38.487 0.017 0.000 1.367 13 N HN 0.092 nan 8.380 nan 0.000 0.607 14 S N -1.598 114.081 115.700 -0.036 0.000 2.556 14 S HA 0.219 4.689 4.470 -0.000 0.000 0.216 14 S C 0.743 175.284 174.600 -0.098 0.000 0.970 14 S CA -0.142 58.027 58.200 -0.052 0.000 0.912 14 S CB 0.227 63.413 63.200 -0.022 0.000 0.790 14 S HN 0.390 nan 8.310 nan 0.000 0.504 15 S N -0.293 115.344 115.700 -0.104 0.000 2.631 15 S HA 0.154 4.624 4.470 -0.000 0.000 0.248 15 S C 0.633 175.186 174.600 -0.079 0.000 0.949 15 S CA -0.346 57.772 58.200 -0.136 0.000 1.470 15 S CB -0.268 62.886 63.200 -0.076 0.000 1.248 15 S HN 0.710 nan 8.310 nan 0.000 0.662 16 H N 1.232 120.210 119.070 -0.154 0.000 2.551 16 H HA 0.215 4.771 4.556 -0.000 0.000 0.266 16 H C 2.250 177.467 175.328 -0.186 0.000 0.964 16 H CA 0.549 56.515 56.048 -0.137 0.000 1.180 16 H CB 0.147 29.860 29.762 -0.083 0.000 1.408 16 H HN 0.325 nan 8.280 nan 0.000 0.563 17 R N 0.928 121.284 120.500 -0.239 0.000 2.096 17 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 17 R C 1.302 177.034 176.300 -0.946 0.000 1.139 17 R CA 2.046 57.877 56.100 -0.447 0.000 0.952 17 R CB -0.042 30.026 30.300 -0.386 0.000 0.854 17 R HN 0.476 nan 8.270 nan 0.000 0.436 18 Q N -1.008 118.270 119.800 -0.872 0.000 2.356 18 Q HA 0.164 4.504 4.340 -0.000 0.000 0.205 18 Q C 1.520 177.303 176.000 -0.363 0.000 0.901 18 Q CA 0.427 55.614 55.803 -1.027 0.000 0.938 18 Q CB 0.833 29.243 28.738 -0.547 0.000 1.081 18 Q HN 0.435 nan 8.270 nan 0.000 0.517 19 A N 0.025 122.711 122.820 -0.223 0.000 2.169 19 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 19 A C 1.554 179.102 177.584 -0.060 0.000 1.153 19 A CA 0.725 52.731 52.037 -0.053 0.000 0.756 19 A CB 0.120 19.194 19.000 0.123 0.000 0.813 19 A HN 0.189 nan 8.150 nan 0.000 0.471 20 M N -1.593 117.929 119.600 -0.130 0.000 2.333 20 M HA 0.372 4.852 4.480 -0.000 0.000 0.257 20 M C -0.029 176.397 176.300 0.210 0.000 1.078 20 M CA 0.372 55.647 55.300 -0.042 0.000 1.005 20 M CB 0.385 32.893 32.600 -0.154 0.000 1.444 20 M HN 0.290 nan 8.290 nan 0.000 0.496 21 F N -1.019 118.909 119.950 -0.037 0.000 2.639 21 F HA 0.431 4.958 4.527 -0.000 0.000 0.302 21 F C 1.719 177.510 175.800 -0.015 0.000 1.097 21 F CA 0.091 58.078 58.000 -0.022 0.000 1.294 21 F CB -0.242 38.752 39.000 -0.012 0.000 1.027 21 F HN 0.176 nan 8.300 nan 0.000 0.550 22 R N -0.845 119.751 120.500 0.159 0.000 2.702 22 R HA 0.130 4.470 4.340 -0.000 0.000 0.223 22 R C 0.664 176.994 176.300 0.049 0.000 0.953 22 R CA 0.318 56.470 56.100 0.088 0.000 1.068 22 R CB 0.252 30.588 30.300 0.060 0.000 1.600 22 R HN -0.101 nan 8.270 nan 0.000 0.602 23 N N -0.040 118.686 118.700 0.043 0.000 2.282 23 N HA 0.143 4.883 4.740 -0.000 0.000 0.185 23 N C 1.073 176.602 175.510 0.032 0.000 1.099 23 N CA 0.632 53.699 53.050 0.029 0.000 0.878 23 N CB 0.513 39.014 38.487 0.023 0.000 0.993 23 N HN 0.234 nan 8.380 nan 0.000 0.481 24 M N -0.858 118.765 119.600 0.039 0.000 2.461 24 M HA 0.310 4.789 4.480 -0.000 0.000 0.255 24 M C 1.594 177.914 176.300 0.033 0.000 1.137 24 M CA 0.105 55.426 55.300 0.035 0.000 1.086 24 M CB 0.505 33.126 32.600 0.035 0.000 1.356 24 M HN 0.076 nan 8.290 nan 0.000 0.487 25 A N 0.311 123.151 122.820 0.034 0.000 1.984 25 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 25 A C 2.181 179.772 177.584 0.011 0.000 1.173 25 A CA 1.322 53.370 52.037 0.019 0.000 0.673 25 A CB -0.945 18.068 19.000 0.022 0.000 0.830 25 A HN 0.477 nan 8.150 nan 0.000 0.453 26 G N -1.019 107.790 108.800 0.014 0.000 2.572 26 G HA2 0.057 4.017 3.960 -0.000 0.000 0.216 26 G HA3 0.057 4.017 3.960 -0.000 0.000 0.216 26 G C 1.457 176.351 174.900 -0.009 0.000 1.133 26 G CA 1.085 46.185 45.100 0.001 0.000 0.791 26 G HN 0.448 nan 8.290 nan 0.000 0.538 27 S N -0.079 115.635 115.700 0.024 0.000 2.478 27 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 27 S C 1.986 176.637 174.600 0.086 0.000 1.008 27 S CA 0.166 58.410 58.200 0.073 0.000 0.928 27 S CB 0.059 63.336 63.200 0.127 0.000 0.781 27 S HN 0.271 nan 8.310 nan 0.000 0.518 28 L N 2.200 123.450 121.223 0.045 0.000 2.056 28 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 28 L C 2.041 178.905 176.870 -0.010 0.000 1.078 28 L CA 1.559 56.421 54.840 0.038 0.000 0.749 28 L CB -0.816 41.250 42.059 0.012 0.000 0.901 28 L HN 0.104 nan 8.230 nan 0.000 0.433 29 V N 0.126 120.015 119.914 -0.040 0.000 2.220 29 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 29 V C 2.698 178.708 176.094 -0.140 0.000 1.049 29 V CA 2.280 64.541 62.300 -0.065 0.000 1.003 29 V CB -0.916 30.881 31.823 -0.045 0.000 0.634 29 V HN 0.504 nan 8.190 nan 0.000 0.444 30 R N -0.752 119.600 120.500 -0.247 0.000 2.204 30 R HA -0.221 4.118 4.340 -0.000 0.000 0.253 30 R C 1.765 177.458 176.300 -1.012 0.000 1.172 30 R CA 2.176 57.958 56.100 -0.530 0.000 0.994 30 R CB -0.111 29.865 30.300 -0.540 0.000 0.874 30 R HN 0.787 nan 8.270 nan 0.000 0.462 31 H N -2.498 116.589 119.070 0.028 0.000 3.233 31 H HA 0.206 4.762 4.556 -0.000 0.000 0.263 31 H C -0.308 175.044 175.328 0.040 0.000 1.168 31 H CA 0.115 56.185 56.048 0.036 0.000 1.159 31 H CB 1.155 30.944 29.762 0.045 0.000 1.593 31 H HN 0.080 nan 8.280 nan 0.000 0.580 32 E N -0.594 119.600 120.200 -0.009 0.000 3.763 32 E HA -0.157 4.193 4.350 -0.000 0.000 0.319 32 E C -0.381 176.239 176.600 0.034 0.000 0.804 32 E CA 1.140 57.544 56.400 0.006 0.000 1.196 32 E CB -1.818 27.890 29.700 0.013 0.000 1.607 32 E HN 0.710 nan 8.360 nan 0.000 0.431 33 I N -4.205 116.419 120.570 0.090 0.000 3.244 33 I HA 0.691 4.861 4.170 -0.000 0.000 0.314 33 I C -0.936 175.294 176.117 0.190 0.000 1.342 33 I CA -1.428 59.948 61.300 0.127 0.000 0.925 33 I CB 2.019 40.113 38.000 0.158 0.000 1.321 33 I HN -0.044 nan 8.210 nan 0.000 0.500 34 I N 1.042 121.744 120.570 0.220 0.000 3.066 34 I HA 0.430 4.600 4.170 -0.000 0.000 0.307 34 I C -1.817 174.352 176.117 0.087 0.000 1.366 34 I CA -0.621 60.770 61.300 0.152 0.000 0.972 34 I CB 2.569 40.627 38.000 0.096 0.000 1.307 34 I HN 0.818 nan 8.210 nan 0.000 0.470 35 K N 2.989 123.259 120.400 -0.218 0.000 2.259 35 K HA 0.753 5.073 4.320 -0.000 0.000 0.252 35 K C -1.137 175.342 176.600 -0.201 0.000 0.936 35 K CA -0.125 55.912 56.287 -0.417 0.000 0.810 35 K CB 2.028 33.971 32.500 -0.928 0.000 1.143 35 K HN 0.681 nan 8.250 nan 0.000 0.427 36 T N 0.382 114.856 114.554 -0.133 0.000 2.718 36 T HA 0.232 4.582 4.350 -0.000 0.000 0.306 36 T C -1.291 173.361 174.700 -0.079 0.000 1.485 36 T CA -0.555 61.497 62.100 -0.080 0.000 0.997 36 T CB 0.801 69.645 68.868 -0.040 0.000 1.504 36 T HN 0.748 nan 8.240 nan 0.000 0.497 37 T N 2.448 116.962 114.554 -0.068 0.000 2.871 37 T HA 0.190 4.540 4.350 -0.000 0.000 0.296 37 T C 1.527 176.185 174.700 -0.070 0.000 0.998 37 T CA -0.252 61.801 62.100 -0.078 0.000 1.162 37 T CB 0.475 69.302 68.868 -0.070 0.000 0.947 37 T HN 0.536 nan 8.240 nan 0.000 0.536 38 L N 4.242 125.411 121.223 -0.091 0.000 2.043 38 L HA 0.104 4.444 4.340 -0.000 0.000 0.212 38 L C -0.919 175.915 176.870 -0.061 0.000 1.075 38 L CA 1.683 56.478 54.840 -0.074 0.000 0.752 38 L CB -1.412 40.588 42.059 -0.098 0.000 0.891 38 L HN 0.536 nan 8.230 nan 0.000 0.432 39 P HA -0.046 nan 4.420 nan 0.000 0.241 39 P C 0.658 177.938 177.300 -0.033 0.000 1.191 39 P CA 1.204 64.275 63.100 -0.048 0.000 0.771 39 P CB 0.060 31.730 31.700 -0.050 0.000 0.929 40 K N -1.486 118.895 120.400 -0.032 0.000 2.374 40 K HA 0.332 4.652 4.320 -0.000 0.000 0.202 40 K C 1.533 178.120 176.600 -0.022 0.000 1.040 40 K CA 0.110 56.385 56.287 -0.020 0.000 1.085 40 K CB 0.415 32.908 32.500 -0.012 0.000 0.873 40 K HN -0.033 nan 8.250 nan 0.000 0.539 41 A N 1.748 124.553 122.820 -0.025 0.000 2.021 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 41 A C 1.805 179.378 177.584 -0.019 0.000 1.163 41 A CA 0.878 52.904 52.037 -0.018 0.000 0.676 41 A CB 0.040 19.034 19.000 -0.011 0.000 0.818 41 A HN 0.061 nan 8.150 nan 0.000 0.453 42 K N -0.185 120.200 120.400 -0.024 0.000 2.103 42 K HA -0.059 4.260 4.320 -0.000 0.000 0.204 42 K C 1.638 178.220 176.600 -0.031 0.000 1.052 42 K CA 1.003 57.275 56.287 -0.025 0.000 0.945 42 K CB -0.066 32.419 32.500 -0.025 0.000 0.722 42 K HN 0.329 nan 8.250 nan 0.000 0.443 43 E N 1.166 121.344 120.200 -0.036 0.000 2.106 43 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 43 E C 1.988 178.546 176.600 -0.069 0.000 0.984 43 E CA 0.675 57.044 56.400 -0.051 0.000 0.806 43 E CB -0.180 29.490 29.700 -0.050 0.000 0.750 43 E HN 0.097 nan 8.360 nan 0.000 0.458 44 L N 1.190 122.377 121.223 -0.059 0.000 2.191 44 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 44 L C 2.251 179.091 176.870 -0.051 0.000 1.103 44 L CA 1.409 56.211 54.840 -0.063 0.000 0.769 44 L CB -0.162 41.872 42.059 -0.040 0.000 0.908 44 L HN -0.028 nan 8.230 nan 0.000 0.438 45 R N -0.915 119.564 120.500 -0.035 0.000 2.073 45 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 45 R C 2.072 178.361 176.300 -0.018 0.000 1.120 45 R CA 1.143 57.232 56.100 -0.018 0.000 0.967 45 R CB -0.169 30.124 30.300 -0.012 0.000 0.862 45 R HN 0.379 nan 8.270 nan 0.000 0.436 46 R N 0.424 120.904 120.500 -0.034 0.000 2.316 46 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 46 R C 1.735 178.008 176.300 -0.044 0.000 1.029 46 R CA 1.134 57.213 56.100 -0.034 0.000 1.018 46 R CB 0.195 30.468 30.300 -0.044 0.000 0.888 46 R HN 0.245 nan 8.270 nan 0.000 0.471 47 V N -5.869 114.007 119.914 -0.064 0.000 3.426 47 V HA 0.163 4.283 4.120 -0.000 0.000 0.271 47 V C 1.265 177.313 176.094 -0.078 0.000 1.530 47 V CA -0.119 62.125 62.300 -0.093 0.000 1.021 47 V CB 0.779 32.498 31.823 -0.173 0.000 0.824 47 V HN -0.075 nan 8.190 nan 0.000 0.432 48 V N 0.169 120.045 119.914 -0.062 0.000 3.523 48 V HA 0.194 4.314 4.120 -0.000 0.000 0.255 48 V C 2.315 178.368 176.094 -0.068 0.000 1.226 48 V CA 1.159 63.420 62.300 -0.065 0.000 1.092 48 V CB 0.339 32.121 31.823 -0.069 0.000 0.817 48 V HN 0.463 nan 8.190 nan 0.000 0.458 49 E N 0.859 121.044 120.200 -0.025 0.000 2.265 49 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 49 E C -0.712 175.902 176.600 0.024 0.000 0.996 49 E CA 1.191 57.605 56.400 0.024 0.000 0.832 49 E CB -0.640 29.196 29.700 0.226 0.000 0.756 49 E HN 0.552 nan 8.360 nan 0.000 0.491 50 P HA -0.093 nan 4.420 nan 0.000 0.222 50 P C 1.128 178.405 177.300 -0.038 0.000 1.153 50 P CA 0.907 64.010 63.100 0.006 0.000 0.798 50 P CB 0.107 31.812 31.700 0.008 0.000 0.796 51 L N -1.499 119.686 121.223 -0.063 0.000 2.313 51 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 51 L C 2.152 178.932 176.870 -0.150 0.000 1.119 51 L CA 0.801 55.601 54.840 -0.065 0.000 0.809 51 L CB -0.598 41.443 42.059 -0.031 0.000 0.933 51 L HN -0.048 nan 8.230 nan 0.000 0.449 52 I N -0.460 119.988 120.570 -0.204 0.000 2.315 52 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 52 I C 2.371 178.346 176.117 -0.238 0.000 1.117 52 I CA 1.247 62.385 61.300 -0.271 0.000 1.404 52 I CB -0.561 37.136 38.000 -0.506 0.000 1.071 52 I HN 0.220 nan 8.210 nan 0.000 0.419 53 T N 1.682 116.131 114.554 -0.175 0.000 2.833 53 T HA -0.093 4.256 4.350 -0.000 0.000 0.269 53 T C 1.869 176.489 174.700 -0.133 0.000 1.054 53 T CA 1.196 63.239 62.100 -0.095 0.000 1.135 53 T CB -0.253 68.605 68.868 -0.017 0.000 0.869 53 T HN 0.302 nan 8.240 nan 0.000 0.466 54 L N 0.371 121.475 121.223 -0.198 0.000 2.341 54 L HA 0.215 4.555 4.340 -0.000 0.000 0.214 54 L C 2.841 179.234 176.870 -0.794 0.000 1.115 54 L CA 0.628 55.290 54.840 -0.296 0.000 0.820 54 L CB -0.538 41.441 42.059 -0.134 0.000 0.944 54 L HN 0.213 nan 8.230 nan 0.000 0.452 55 A N 0.207 122.598 122.820 -0.716 0.000 2.169 55 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 55 A C 2.215 179.563 177.584 -0.394 0.000 1.153 55 A CA 0.490 52.068 52.037 -0.764 0.000 0.756 55 A CB -0.101 18.649 19.000 -0.417 0.000 0.813 55 A HN 0.289 nan 8.150 nan 0.000 0.471 56 K N 0.562 120.806 120.400 -0.259 0.000 2.031 56 K HA -0.040 4.279 4.320 -0.000 0.000 0.205 56 K C 1.093 177.627 176.600 -0.109 0.000 1.049 56 K CA 1.331 57.531 56.287 -0.146 0.000 0.939 56 K CB -0.695 31.750 32.500 -0.091 0.000 0.717 56 K HN 0.595 nan 8.250 nan 0.000 0.438 57 T N -0.415 114.073 114.554 -0.110 0.000 2.788 57 T HA 0.116 4.466 4.350 -0.000 0.000 0.287 57 T C 0.376 175.109 174.700 0.056 0.000 1.007 57 T CA -0.508 61.583 62.100 -0.013 0.000 1.005 57 T CB 1.229 70.113 68.868 0.028 0.000 1.012 57 T HN 0.025 nan 8.240 nan 0.000 0.530 58 D N -0.911 119.615 120.400 0.210 0.000 2.267 58 D HA 0.177 4.817 4.640 -0.000 0.000 0.297 58 D C 0.412 176.896 176.300 0.307 0.000 1.087 58 D CA 0.143 54.317 54.000 0.290 0.000 0.864 58 D CB 0.343 41.221 40.800 0.130 0.000 1.557 58 D HN 0.660 nan 8.370 nan 0.000 0.523 59 S N -0.505 115.312 115.700 0.195 0.000 3.410 59 S HA -0.173 4.297 4.470 -0.000 0.000 0.640 59 S C 0.935 175.528 174.600 -0.012 0.000 2.552 59 S CA 0.971 59.225 58.200 0.091 0.000 2.728 59 S CB -0.363 62.894 63.200 0.095 0.000 0.329 59 S HN 0.281 nan 8.310 nan 0.000 1.792 60 V N -4.589 115.287 119.914 -0.063 0.000 3.283 60 V HA 0.703 4.822 4.120 -0.000 0.000 0.265 60 V C 0.971 176.988 176.094 -0.129 0.000 1.672 60 V CA 0.605 62.846 62.300 -0.100 0.000 1.020 60 V CB 0.158 31.942 31.823 -0.065 0.000 0.854 60 V HN 1.555 nan 8.190 nan 0.000 0.408 61 A N 0.500 123.258 122.820 -0.104 0.000 2.431 61 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 61 A C 1.069 178.596 177.584 -0.094 0.000 1.230 61 A CA 0.795 52.783 52.037 -0.082 0.000 0.928 61 A CB -0.242 18.739 19.000 -0.032 0.000 1.006 61 A HN 0.554 nan 8.150 nan 0.000 0.520 62 N N -1.281 117.305 118.700 -0.190 0.000 2.113 62 N HA 0.133 4.872 4.740 -0.000 0.000 0.223 62 N C 1.242 176.340 175.510 -0.686 0.000 1.310 62 N CA -0.156 52.753 53.050 -0.235 0.000 0.896 62 N CB 0.298 38.808 38.487 0.039 0.000 1.097 62 N HN 0.251 nan 8.380 nan 0.000 0.507 63 R N 0.465 120.540 120.500 -0.708 0.000 2.236 63 R HA 0.185 4.525 4.340 -0.000 0.000 0.208 63 R C 0.887 177.019 176.300 -0.279 0.000 1.036 63 R CA 0.751 56.468 56.100 -0.639 0.000 1.001 63 R CB 0.138 30.194 30.300 -0.406 0.000 0.896 63 R HN 0.145 nan 8.270 nan 0.000 0.464 64 R N 0.008 120.385 120.500 -0.205 0.000 2.432 64 R HA 0.210 4.550 4.340 -0.000 0.000 0.260 64 R C 0.945 177.259 176.300 0.023 0.000 0.935 64 R CA 0.069 56.103 56.100 -0.109 0.000 1.080 64 R CB 0.613 30.808 30.300 -0.175 0.000 1.155 64 R HN 0.136 nan 8.270 nan 0.000 0.531 65 L N -0.957 120.257 121.223 -0.015 0.000 2.858 65 L HA 0.385 4.725 4.340 -0.000 0.000 0.251 65 L C 1.172 178.080 176.870 0.063 0.000 1.149 65 L CA -0.005 54.861 54.840 0.043 0.000 0.955 65 L CB 0.872 42.951 42.059 0.033 0.000 1.289 65 L HN -0.014 nan 8.230 nan 0.000 0.542 66 A N -1.181 121.652 122.820 0.021 0.000 2.610 66 A HA 0.278 4.598 4.320 -0.000 0.000 0.286 66 A C 0.809 178.471 177.584 0.129 0.000 1.306 66 A CA -0.099 51.981 52.037 0.071 0.000 0.942 66 A CB -0.145 18.872 19.000 0.028 0.000 1.112 66 A HN 0.371 nan 8.150 nan 0.000 0.527 67 F N -1.748 118.175 119.950 -0.045 0.000 2.835 67 F HA 0.352 4.879 4.527 -0.000 0.000 0.341 67 F C 1.950 177.743 175.800 -0.012 0.000 0.940 67 F CA 0.769 58.749 58.000 -0.032 0.000 1.125 67 F CB -0.001 38.968 39.000 -0.052 0.000 0.974 67 F HN 0.173 nan 8.300 nan 0.000 0.601 68 A N 0.957 123.894 122.820 0.196 0.000 1.902 68 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 68 A C 1.109 178.708 177.584 0.025 0.000 1.181 68 A CA 0.983 53.086 52.037 0.111 0.000 0.623 68 A CB -0.291 18.771 19.000 0.104 0.000 0.818 68 A HN 0.138 nan 8.150 nan 0.000 0.443 69 R N 0.003 120.521 120.500 0.029 0.000 2.387 69 R HA 0.455 4.795 4.340 -0.000 0.000 0.314 69 R C -0.964 175.322 176.300 -0.025 0.000 0.958 69 R CA 0.141 56.245 56.100 0.006 0.000 0.846 69 R CB 0.679 31.006 30.300 0.045 0.000 1.147 69 R HN 0.319 nan 8.270 nan 0.000 0.447 70 T N 2.356 116.860 114.554 -0.083 0.000 1.377 70 T HA -0.122 4.228 4.350 -0.000 0.000 0.677 70 T C 0.648 175.252 174.700 -0.160 0.000 0.963 70 T CA 0.348 62.393 62.100 -0.091 0.000 3.590 70 T CB -0.551 68.305 68.868 -0.020 0.000 2.055 70 T HN 0.666 nan 8.240 nan 0.000 0.401 71 R N 0.777 121.089 120.500 -0.313 0.000 2.391 71 R HA 0.084 4.424 4.340 -0.000 0.000 0.249 71 R C -0.134 176.092 176.300 -0.124 0.000 0.957 71 R CA -0.283 55.468 56.100 -0.581 0.000 1.093 71 R CB 0.276 29.979 30.300 -0.995 0.000 1.156 71 R HN 0.507 nan 8.270 nan 0.000 0.526 72 D N 0.626 121.007 120.400 -0.030 0.000 2.313 72 D HA 0.056 4.696 4.640 -0.000 0.000 0.239 72 D C 0.435 176.777 176.300 0.070 0.000 1.142 72 D CA -0.153 53.861 54.000 0.023 0.000 0.847 72 D CB 1.214 42.017 40.800 0.006 0.000 1.082 72 D HN -0.078 nan 8.370 nan 0.000 0.480 73 N N 2.047 120.798 118.700 0.086 0.000 2.137 73 N HA -0.184 4.555 4.740 -0.000 0.000 0.190 73 N C 1.253 176.801 175.510 0.062 0.000 1.017 73 N CA 1.001 54.098 53.050 0.079 0.000 0.859 73 N CB 0.062 38.586 38.487 0.062 0.000 1.002 73 N HN 0.566 nan 8.380 nan 0.000 0.428 74 E N -0.100 120.129 120.200 0.049 0.000 2.171 74 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 74 E C 1.101 177.728 176.600 0.044 0.000 0.997 74 E CA 0.788 57.211 56.400 0.038 0.000 0.810 74 E CB 0.003 29.719 29.700 0.026 0.000 0.738 74 E HN 0.370 nan 8.360 nan 0.000 0.467 75 I N -0.011 120.592 120.570 0.056 0.000 3.708 75 I HA -0.032 4.138 4.170 -0.000 0.000 0.302 75 I C 1.714 177.892 176.117 0.103 0.000 1.255 75 I CA 0.526 61.863 61.300 0.061 0.000 1.362 75 I CB 0.193 38.224 38.000 0.051 0.000 1.100 75 I HN -0.045 nan 8.210 nan 0.000 0.434 76 V N 1.071 121.056 119.914 0.120 0.000 3.647 76 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 76 V C 2.007 178.182 176.094 0.135 0.000 1.314 76 V CA 0.870 63.274 62.300 0.173 0.000 1.125 76 V CB -0.186 31.709 31.823 0.121 0.000 0.907 76 V HN 0.338 nan 8.190 nan 0.000 0.434 77 A N -0.366 122.508 122.820 0.090 0.000 2.348 77 A HA 0.238 4.558 4.320 -0.000 0.000 0.224 77 A C 1.608 179.227 177.584 0.059 0.000 1.227 77 A CA 0.212 52.289 52.037 0.067 0.000 0.885 77 A CB 0.087 19.114 19.000 0.046 0.000 0.933 77 A HN 0.415 nan 8.150 nan 0.000 0.506 78 K N -0.493 119.947 120.400 0.068 0.000 2.469 78 K HA 0.512 4.832 4.320 -0.000 0.000 0.204 78 K C -1.030 175.605 176.600 0.057 0.000 1.047 78 K CA 0.148 56.466 56.287 0.050 0.000 1.072 78 K CB 0.606 33.130 32.500 0.040 0.000 0.863 78 K HN 0.320 nan 8.250 nan 0.000 0.530 79 L N -0.558 120.724 121.223 0.098 0.000 2.540 79 L HA 0.349 4.689 4.340 -0.000 0.000 0.256 79 L C -0.656 176.335 176.870 0.201 0.000 1.001 79 L CA -0.871 54.015 54.840 0.077 0.000 0.843 79 L CB 1.506 43.638 42.059 0.123 0.000 1.436 79 L HN 0.074 nan 8.230 nan 0.000 0.410 80 F N 1.449 121.403 119.950 0.007 0.000 3.018 80 F HA -0.297 4.230 4.527 -0.000 0.000 0.287 80 F C 0.565 176.364 175.800 -0.002 0.000 0.813 80 F CA 1.072 59.074 58.000 0.004 0.000 1.209 80 F CB -1.509 37.496 39.000 0.009 0.000 1.321 80 F HN 0.810 nan 8.300 nan 0.000 0.477 81 N N -2.324 116.400 118.700 0.040 0.000 2.034 81 N HA 0.082 4.822 4.740 -0.000 0.000 0.286 81 N C -0.331 175.167 175.510 -0.021 0.000 1.316 81 N CA 0.281 53.346 53.050 0.025 0.000 0.854 81 N CB 0.306 38.824 38.487 0.052 0.000 1.582 81 N HN 0.501 nan 8.380 nan 0.000 0.719 82 E N 0.816 120.990 120.200 -0.043 0.000 2.409 82 E HA 0.386 4.736 4.350 -0.000 0.000 0.280 82 E C -1.149 175.415 176.600 -0.061 0.000 1.079 82 E CA -0.755 55.612 56.400 -0.055 0.000 0.840 82 E CB 1.008 30.698 29.700 -0.017 0.000 1.309 82 E HN 0.088 nan 8.360 nan 0.000 0.447 83 L N 1.870 123.046 121.223 -0.079 0.000 3.713 83 L HA -0.320 4.020 4.340 -0.000 0.000 0.499 83 L C 0.457 177.386 176.870 0.100 0.000 1.281 83 L CA 0.892 55.770 54.840 0.063 0.000 0.796 83 L CB -1.918 40.246 42.059 0.175 0.000 1.535 83 L HN 0.917 nan 8.230 nan 0.000 0.851 84 G N -1.686 107.060 108.800 -0.091 0.000 4.308 84 G HA2 0.054 4.014 3.960 -0.000 0.000 0.198 84 G HA3 0.054 4.014 3.960 -0.000 0.000 0.198 84 G C -2.028 172.782 174.900 -0.151 0.000 0.980 84 G CA 0.618 45.676 45.100 -0.070 0.000 0.961 84 G HN 0.235 nan 8.290 nan 0.000 0.318 85 P HA 0.080 nan 4.420 nan 0.000 0.222 85 P C 1.718 178.859 177.300 -0.265 0.000 1.153 85 P CA 0.618 63.616 63.100 -0.171 0.000 0.798 85 P CB 0.079 31.700 31.700 -0.133 0.000 0.796 86 R N -0.993 119.198 120.500 -0.514 0.000 2.139 86 R HA -0.062 4.278 4.340 -0.000 0.000 0.243 86 R C 0.908 176.752 176.300 -0.759 0.000 1.145 86 R CA 1.212 56.808 56.100 -0.839 0.000 0.976 86 R CB -1.232 27.974 30.300 -1.822 0.000 0.866 86 R HN 0.319 nan 8.270 nan 0.000 0.449 87 F N -0.999 118.940 119.950 -0.019 0.000 2.735 87 F HA 0.409 4.936 4.527 -0.000 0.000 0.308 87 F C 1.454 177.313 175.800 0.098 0.000 1.112 87 F CA -0.839 57.175 58.000 0.022 0.000 1.235 87 F CB -0.168 38.789 39.000 -0.072 0.000 1.027 87 F HN -0.104 nan 8.300 nan 0.000 0.528 88 A N -0.643 122.255 122.820 0.130 0.000 2.225 88 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 88 A C 2.229 179.887 177.584 0.123 0.000 1.164 88 A CA 1.485 53.597 52.037 0.124 0.000 0.710 88 A CB -0.665 18.357 19.000 0.037 0.000 0.780 88 A HN 0.252 nan 8.150 nan 0.000 0.473 89 S N 0.035 115.821 115.700 0.145 0.000 2.400 89 S HA -0.098 4.372 4.470 -0.000 0.000 0.232 89 S C 1.010 175.680 174.600 0.116 0.000 1.025 89 S CA 1.302 59.578 58.200 0.125 0.000 0.993 89 S CB -0.166 63.136 63.200 0.169 0.000 0.808 89 S HN 0.859 nan 8.310 nan 0.000 0.478 90 R N -0.439 120.156 120.500 0.157 0.000 2.707 90 R HA 0.679 5.019 4.340 -0.000 0.000 0.272 90 R C -1.714 174.542 176.300 -0.074 0.000 1.011 90 R CA -0.829 55.282 56.100 0.019 0.000 0.893 90 R CB 1.251 31.524 30.300 -0.046 0.000 1.233 90 R HN -0.038 nan 8.270 nan 0.000 0.464 91 A N 1.433 124.151 122.820 -0.171 0.000 2.621 91 A HA 0.595 4.915 4.320 -0.000 0.000 0.329 91 A C 0.815 178.126 177.584 -0.455 0.000 1.458 91 A CA 0.314 52.227 52.037 -0.208 0.000 1.052 91 A CB -0.671 18.273 19.000 -0.093 0.000 1.142 91 A HN 1.382 nan 8.150 nan 0.000 0.523 92 G N 1.264 109.404 108.800 -1.100 0.000 2.828 92 G HA2 0.330 4.290 3.960 -0.000 0.000 0.463 92 G HA3 0.330 4.290 3.960 -0.000 0.000 0.463 92 G C 1.065 175.370 174.900 -0.992 0.000 1.394 92 G CA 0.253 44.650 45.100 -1.173 0.000 0.862 92 G HN 2.543 nan 8.290 nan 0.000 0.540 93 G N -1.662 106.839 108.800 -0.498 0.000 2.395 93 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.300 93 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.300 93 G C 0.573 175.376 174.900 -0.161 0.000 0.998 93 G CA 1.514 46.477 45.100 -0.229 0.000 1.046 93 G HN 1.696 nan 8.290 nan 0.000 0.513 94 Y N -0.353 119.908 120.300 -0.065 0.000 2.490 94 Y HA 0.344 4.894 4.550 -0.000 0.000 0.281 94 Y C 1.485 177.299 175.900 -0.143 0.000 1.174 94 Y CA 0.689 58.728 58.100 -0.102 0.000 1.295 94 Y CB 0.569 38.945 38.460 -0.141 0.000 1.062 94 Y HN 0.270 nan 8.280 nan 0.000 0.522 95 T N 0.540 115.128 114.554 0.057 0.000 2.993 95 T HA 0.438 4.787 4.350 -0.000 0.000 0.312 95 T C -0.445 174.249 174.700 -0.010 0.000 1.115 95 T CA -1.054 61.046 62.100 0.001 0.000 1.027 95 T CB 2.043 70.916 68.868 0.007 0.000 1.116 95 T HN 0.003 nan 8.240 nan 0.000 0.464 96 R N 1.535 122.023 120.500 -0.020 0.000 2.549 96 R HA 0.630 4.970 4.340 -0.000 0.000 0.267 96 R C 0.862 177.154 176.300 -0.012 0.000 1.045 96 R CA -0.823 55.265 56.100 -0.020 0.000 1.115 96 R CB 1.188 31.473 30.300 -0.025 0.000 1.121 96 R HN 0.511 nan 8.270 nan 0.000 0.543 97 I N 0.541 121.104 120.570 -0.011 0.000 3.233 97 I HA 0.068 4.238 4.170 -0.000 0.000 0.228 97 I C 0.190 176.311 176.117 0.006 0.000 1.039 97 I CA 0.165 61.462 61.300 -0.005 0.000 1.455 97 I CB -0.096 37.899 38.000 -0.009 0.000 1.311 97 I HN 0.409 nan 8.210 nan 0.000 0.437 98 L N 1.080 122.306 121.223 0.005 0.000 0.589 98 L HA -0.122 4.218 4.340 -0.000 0.000 0.356 98 L C -0.890 176.000 176.870 0.033 0.000 1.004 98 L CA 0.062 54.911 54.840 0.014 0.000 1.223 98 L CB -0.717 41.347 42.059 0.009 0.000 0.059 98 L HN 0.546 nan 8.230 nan 0.000 0.097 99 K N 1.928 122.350 120.400 0.037 0.000 2.546 99 K HA 0.821 5.141 4.320 -0.000 0.000 0.264 99 K C -0.091 176.541 176.600 0.054 0.000 0.937 99 K CA -0.221 56.087 56.287 0.035 0.000 0.833 99 K CB 2.151 34.658 32.500 0.011 0.000 1.378 99 K HN 1.169 nan 8.250 nan 0.000 0.432 100 C N -2.004 117.331 119.300 0.057 0.000 4.210 100 C HA 0.534 4.994 4.460 -0.000 0.000 0.334 100 C C 0.768 175.812 174.990 0.089 0.000 2.231 100 C CA 0.044 59.111 59.018 0.081 0.000 1.540 100 C CB -0.606 27.203 27.740 0.115 0.000 2.780 100 C HN 1.493 nan 8.230 nan 0.000 0.536 101 G N 0.924 109.738 108.800 0.024 0.000 2.787 101 G HA2 0.269 4.228 3.960 -0.000 0.000 0.685 101 G HA3 0.269 4.228 3.960 -0.000 0.000 0.685 101 G C -0.535 174.371 174.900 0.009 0.000 1.437 101 G CA -0.165 44.912 45.100 -0.039 0.000 0.872 101 G HN 1.649 nan 8.290 nan 0.000 0.566 102 F N -1.555 118.388 119.950 -0.012 0.000 1.910 102 F HA -0.156 4.370 4.527 -0.000 0.000 0.327 102 F C 0.988 176.770 175.800 -0.030 0.000 1.036 102 F CA 1.753 59.742 58.000 -0.018 0.000 1.054 102 F CB 0.138 39.131 39.000 -0.012 0.000 1.694 102 F HN 0.896 nan 8.300 nan 0.000 0.719 103 R N 2.327 122.949 120.500 0.205 0.000 2.637 103 R HA 0.764 5.104 4.340 -0.000 0.000 0.291 103 R C -0.021 176.380 176.300 0.169 0.000 0.963 103 R CA -0.091 56.079 56.100 0.116 0.000 0.901 103 R CB 1.870 32.200 30.300 0.050 0.000 1.160 103 R HN 0.791 nan 8.270 nan 0.000 0.457 104 A N 2.883 125.756 122.820 0.088 0.000 2.370 104 A HA 0.179 4.499 4.320 -0.000 0.000 0.238 104 A C 1.278 178.885 177.584 0.038 0.000 1.289 104 A CA 0.425 52.493 52.037 0.053 0.000 0.885 104 A CB -0.035 18.976 19.000 0.019 0.000 0.961 104 A HN 0.930 nan 8.150 nan 0.000 0.499 105 G N -0.392 108.440 108.800 0.054 0.000 2.394 105 G HA2 0.140 4.100 3.960 -0.000 0.000 0.215 105 G HA3 0.140 4.100 3.960 -0.000 0.000 0.215 105 G C 0.202 175.120 174.900 0.031 0.000 1.165 105 G CA 1.116 46.237 45.100 0.035 0.000 0.784 105 G HN 0.454 nan 8.290 nan 0.000 0.535 106 D N -1.920 118.508 120.400 0.047 0.000 4.379 106 D HA 0.060 4.699 4.640 -0.000 0.000 0.121 106 D C -0.659 175.687 176.300 0.077 0.000 0.765 106 D CA -0.025 54.000 54.000 0.041 0.000 1.033 106 D CB -0.883 39.934 40.800 0.029 0.000 1.439 106 D HN 0.297 nan 8.370 nan 0.000 0.585 107 N N 0.792 119.575 118.700 0.137 0.000 3.585 107 N HA -0.001 4.739 4.740 -0.000 0.000 0.280 107 N C -1.671 173.946 175.510 0.180 0.000 1.982 107 N CA 1.134 54.349 53.050 0.275 0.000 2.260 107 N CB -0.628 38.018 38.487 0.265 0.000 0.635 107 N HN 0.504 nan 8.380 nan 0.000 0.546 108 A N 4.256 127.174 122.820 0.163 0.000 2.550 108 A HA 0.554 4.874 4.320 -0.000 0.000 0.282 108 A C -2.797 174.690 177.584 -0.162 0.000 1.071 108 A CA -0.728 51.306 52.037 -0.006 0.000 0.838 108 A CB 1.618 20.616 19.000 -0.004 0.000 1.361 108 A HN 0.512 nan 8.150 nan 0.000 0.408 109 P HA 0.210 nan 4.420 nan 0.000 0.263 109 P C -0.451 176.666 177.300 -0.305 0.000 1.195 109 P CA 0.417 63.162 63.100 -0.591 0.000 0.762 109 P CB 0.556 31.944 31.700 -0.521 0.000 0.799 110 M N 2.317 121.762 119.600 -0.258 0.000 2.654 110 M HA 0.669 5.149 4.480 -0.000 0.000 0.310 110 M C 0.524 176.758 176.300 -0.110 0.000 1.211 110 M CA -0.963 54.251 55.300 -0.143 0.000 0.947 110 M CB 1.784 34.320 32.600 -0.107 0.000 1.647 110 M HN 0.361 nan 8.290 nan 0.000 0.481 111 A N 0.562 123.344 122.820 -0.064 0.000 3.540 111 A HA 0.810 5.130 4.320 -0.000 0.000 0.180 111 A C -1.586 176.039 177.584 0.069 0.000 1.231 111 A CA -0.172 51.865 52.037 0.000 0.000 0.873 111 A CB 1.172 20.180 19.000 0.014 0.000 1.548 111 A HN 0.746 nan 8.150 nan 0.000 0.570 112 Y N 0.082 120.371 120.300 -0.018 0.000 2.632 112 Y HA 0.290 4.840 4.550 -0.000 0.000 0.291 112 Y C -0.638 175.255 175.900 -0.012 0.000 1.098 112 Y CA -1.530 56.564 58.100 -0.010 0.000 1.271 112 Y CB -0.018 38.440 38.460 -0.003 0.000 1.120 112 Y HN 0.636 nan 8.280 nan 0.000 0.574 113 I N 4.638 125.355 120.570 0.246 0.000 2.683 113 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 113 I C -0.514 175.683 176.117 0.132 0.000 1.175 113 I CA 0.974 62.351 61.300 0.128 0.000 1.429 113 I CB 0.316 38.356 38.000 0.067 0.000 1.371 113 I HN 0.624 nan 8.210 nan 0.000 0.569 114 E N 6.645 126.862 120.200 0.029 0.000 2.390 114 E HA 0.337 4.687 4.350 -0.000 0.000 0.280 114 E C -1.473 175.104 176.600 -0.039 0.000 0.992 114 E CA -1.015 55.377 56.400 -0.014 0.000 0.790 114 E CB 1.117 30.762 29.700 -0.090 0.000 1.248 114 E HN 0.502 nan 8.360 nan 0.000 0.447 115 L N 1.715 122.904 121.223 -0.056 0.000 2.456 115 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 115 L C 1.659 178.489 176.870 -0.068 0.000 1.189 115 L CA -0.551 54.239 54.840 -0.085 0.000 0.846 115 L CB 0.323 42.296 42.059 -0.144 0.000 1.111 115 L HN 0.523 nan 8.230 nan 0.000 0.475 116 V N 0.305 120.186 119.914 -0.055 0.000 2.282 116 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 116 V C 0.389 176.474 176.094 -0.014 0.000 1.057 116 V CA 1.717 64.001 62.300 -0.027 0.000 1.032 116 V CB -0.482 31.338 31.823 -0.005 0.000 0.645 116 V HN 0.795 nan 8.190 nan 0.000 0.447 117 D N -0.624 119.757 120.400 -0.032 0.000 2.460 117 D HA 0.309 4.949 4.640 -0.000 0.000 0.232 117 D C 0.915 177.195 176.300 -0.033 0.000 1.079 117 D CA -0.296 53.722 54.000 0.029 0.000 0.864 117 D CB 0.998 41.919 40.800 0.203 0.000 1.048 117 D HN 0.478 nan 8.370 nan 0.000 0.523 118 R N 0.016 120.510 120.500 -0.010 0.000 2.397 118 R HA 0.115 4.455 4.340 -0.000 0.000 0.241 118 R C 0.967 177.289 176.300 0.037 0.000 0.914 118 R CA -0.072 56.026 56.100 -0.005 0.000 1.071 118 R CB 0.074 30.359 30.300 -0.024 0.000 1.116 118 R HN 0.168 nan 8.270 nan 0.000 0.524 119 S N 0.602 116.334 115.700 0.052 0.000 2.371 119 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 119 S C 0.752 175.402 174.600 0.084 0.000 1.036 119 S CA 0.405 58.638 58.200 0.054 0.000 0.965 119 S CB -0.197 63.027 63.200 0.041 0.000 0.845 119 S HN 0.610 nan 8.310 nan 0.000 0.475 120 E N 0.000 120.285 120.200 0.142 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.494 56.400 0.156 0.000 0.976 120 E CB 0.000 29.756 29.700 0.094 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440