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 1q0k_1_H DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.321 175.328 -0.011 0.000 0.993 1 H CA 0.000 55.914 56.048 -0.223 0.000 1.023 1 H CB 0.000 29.686 29.762 -0.127 0.000 1.292 2 C N -0.219 118.838 119.300 -0.404 0.000 2.696 2 C HA 0.310 4.770 4.460 -0.000 0.000 0.264 2 C C 1.024 175.976 174.990 -0.062 0.000 1.288 2 C CA 0.529 59.410 59.018 -0.228 0.000 1.717 2 C CB -0.117 27.439 27.740 -0.307 0.000 1.893 2 C HN 0.584 nan 8.230 nan 0.000 0.577 3 D N -0.899 119.491 120.400 -0.017 0.000 3.070 3 D HA -0.168 4.472 4.640 -0.000 0.000 0.210 3 D C 0.607 176.919 176.300 0.019 0.000 1.103 3 D CA 0.919 54.946 54.000 0.045 0.000 0.980 3 D CB -1.471 39.367 40.800 0.064 0.000 1.100 3 D HN 0.499 nan 8.370 nan 0.000 0.423 4 L N 0.678 121.891 121.223 -0.018 0.000 2.017 4 L HA 0.159 4.498 4.340 -0.000 0.000 0.208 4 L C -1.034 175.841 176.870 0.009 0.000 1.073 4 L CA 1.623 56.455 54.840 -0.013 0.000 0.745 4 L CB -1.242 40.796 42.059 -0.035 0.000 0.894 4 L HN 0.192 nan 8.230 nan 0.000 0.432 5 P HA 0.162 nan 4.420 nan 0.000 0.281 5 P C 0.272 177.557 177.300 -0.025 0.000 1.264 5 P CA -0.011 63.098 63.100 0.016 0.000 0.824 5 P CB 1.355 33.112 31.700 0.095 0.000 1.092 6 C N -3.205 116.040 119.300 -0.091 0.000 2.865 6 C HA 0.564 5.024 4.460 -0.000 0.000 0.280 6 C C 1.573 176.522 174.990 -0.069 0.000 1.255 6 C CA 0.427 59.385 59.018 -0.099 0.000 1.705 6 C CB -0.968 26.670 27.740 -0.170 0.000 2.080 6 C HN 0.799 nan 8.230 nan 0.000 0.591 7 G N 0.907 109.665 108.800 -0.069 0.000 2.159 7 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.256 7 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.256 7 G C -0.143 174.752 174.900 -0.009 0.000 0.977 7 G CA 0.323 45.455 45.100 0.053 0.000 0.652 7 G HN 0.899 nan 8.290 nan 0.000 0.531 8 V N 0.877 120.648 119.914 -0.239 0.000 2.347 8 V HA 0.725 4.845 4.120 -0.000 0.000 0.280 8 V C -0.366 175.532 176.094 -0.328 0.000 1.021 8 V CA -0.645 61.575 62.300 -0.132 0.000 0.847 8 V CB 0.753 32.573 31.823 -0.005 0.000 0.990 8 V HN 0.273 nan 8.190 nan 0.000 0.444 9 Y N 2.162 122.479 120.300 0.028 0.000 2.534 9 Y HA 0.708 5.258 4.550 -0.000 0.000 0.345 9 Y C -0.336 175.345 175.900 -0.364 0.000 1.031 9 Y CA -1.081 56.911 58.100 -0.181 0.000 1.022 9 Y CB 2.356 40.666 38.460 -0.250 0.000 1.292 9 Y HN 0.529 nan 8.280 nan 0.000 0.459 10 D N 2.236 122.362 120.400 -0.457 0.000 2.688 10 D HA 0.238 4.878 4.640 -0.000 0.000 0.210 10 D C -2.575 173.336 176.300 -0.649 0.000 1.333 10 D CA -1.671 51.966 54.000 -0.605 0.000 0.920 10 D CB 2.671 43.318 40.800 -0.254 0.000 1.554 10 D HN 0.138 nan 8.370 nan 0.000 0.579 11 P HA -0.030 nan 4.420 nan 0.000 0.229 11 P C 1.028 178.155 177.300 -0.288 0.000 1.150 11 P CA 0.757 63.535 63.100 -0.538 0.000 0.765 11 P CB 0.309 31.681 31.700 -0.547 0.000 0.783 12 A N -0.232 122.441 122.820 -0.245 0.000 1.972 12 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 12 A C 2.197 179.672 177.584 -0.182 0.000 1.169 12 A CA 1.433 53.388 52.037 -0.137 0.000 0.635 12 A CB -0.983 17.968 19.000 -0.081 0.000 0.810 12 A HN 0.225 nan 8.150 nan 0.000 0.446 13 Q N -0.673 118.939 119.800 -0.314 0.000 2.084 13 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 13 Q C 2.457 178.286 176.000 -0.286 0.000 0.978 13 Q CA 1.477 57.002 55.803 -0.464 0.000 0.844 13 Q CB -0.377 27.797 28.738 -0.940 0.000 0.898 13 Q HN 0.698 nan 8.270 nan 0.000 0.426 14 A N 1.261 123.980 122.820 -0.168 0.000 1.898 14 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 14 A C 2.051 179.648 177.584 0.022 0.000 1.181 14 A CA 1.398 53.458 52.037 0.038 0.000 0.620 14 A CB -0.497 18.519 19.000 0.027 0.000 0.819 14 A HN 0.235 nan 8.150 nan 0.000 0.442 15 R N -0.083 120.402 120.500 -0.025 0.000 2.083 15 R HA -0.109 4.230 4.340 -0.000 0.000 0.237 15 R C 1.920 178.224 176.300 0.006 0.000 1.137 15 R CA 1.913 58.011 56.100 -0.003 0.000 0.951 15 R CB -0.459 29.835 30.300 -0.010 0.000 0.851 15 R HN 0.540 nan 8.270 nan 0.000 0.434 16 I N 1.003 121.568 120.570 -0.009 0.000 2.264 16 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 16 I C 2.110 178.242 176.117 0.026 0.000 1.111 16 I CA 1.212 62.514 61.300 0.002 0.000 1.382 16 I CB -0.319 37.672 38.000 -0.014 0.000 1.060 16 I HN 0.257 nan 8.210 nan 0.000 0.418 17 E N 0.957 121.186 120.200 0.050 0.000 2.072 17 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 17 E C 2.350 178.979 176.600 0.049 0.000 0.982 17 E CA 1.338 57.778 56.400 0.068 0.000 0.803 17 E CB -0.278 29.497 29.700 0.124 0.000 0.755 17 E HN 0.483 nan 8.360 nan 0.000 0.453 18 A N 1.298 124.146 122.820 0.047 0.000 2.015 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 18 A C 2.022 179.625 177.584 0.031 0.000 1.163 18 A CA 1.283 53.344 52.037 0.039 0.000 0.646 18 A CB -0.355 18.670 19.000 0.042 0.000 0.806 18 A HN 0.185 nan 8.150 nan 0.000 0.448 19 E N -0.278 119.938 120.200 0.027 0.000 2.072 19 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 19 E C 2.231 178.846 176.600 0.024 0.000 0.985 19 E CA 1.215 57.629 56.400 0.023 0.000 0.801 19 E CB -0.083 29.628 29.700 0.019 0.000 0.750 19 E HN 0.577 nan 8.360 nan 0.000 0.452 20 S N 0.248 115.963 115.700 0.025 0.000 2.382 20 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 20 S C 2.138 176.750 174.600 0.021 0.000 1.027 20 S CA 0.679 58.894 58.200 0.024 0.000 0.991 20 S CB -0.077 63.138 63.200 0.024 0.000 0.823 20 S HN 0.062 nan 8.310 nan 0.000 0.469 21 V N 2.051 121.977 119.914 0.020 0.000 2.255 21 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 21 V C 2.446 178.550 176.094 0.017 0.000 1.051 21 V CA 1.911 64.220 62.300 0.015 0.000 1.018 21 V CB -0.510 31.323 31.823 0.018 0.000 0.641 21 V HN 0.449 nan 8.190 nan 0.000 0.445 22 K N 0.071 120.484 120.400 0.022 0.000 2.057 22 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 22 K C 2.184 178.800 176.600 0.027 0.000 1.050 22 K CA 1.463 57.763 56.287 0.023 0.000 0.935 22 K CB -0.303 32.211 32.500 0.022 0.000 0.715 22 K HN 0.422 nan 8.250 nan 0.000 0.439 23 A N 1.232 124.070 122.820 0.029 0.000 1.972 23 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 23 A C 2.015 179.629 177.584 0.050 0.000 1.169 23 A CA 1.246 53.305 52.037 0.037 0.000 0.635 23 A CB -0.448 18.573 19.000 0.035 0.000 0.810 23 A HN 0.341 nan 8.150 nan 0.000 0.446 24 I N -0.787 119.806 120.570 0.039 0.000 2.353 24 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 24 I C 2.693 178.834 176.117 0.040 0.000 1.119 24 I CA 1.158 62.480 61.300 0.036 0.000 1.417 24 I CB -0.376 37.621 38.000 -0.005 0.000 1.078 24 I HN 0.428 nan 8.210 nan 0.000 0.421 25 Q N 0.609 120.426 119.800 0.029 0.000 2.124 25 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 25 Q C 2.033 178.063 176.000 0.050 0.000 0.977 25 Q CA 1.451 57.273 55.803 0.030 0.000 0.850 25 Q CB -0.104 28.647 28.738 0.021 0.000 0.901 25 Q HN 0.542 nan 8.270 nan 0.000 0.429 26 E N 0.970 121.201 120.200 0.052 0.000 2.051 26 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 26 E C 1.864 178.512 176.600 0.080 0.000 0.991 26 E CA 0.915 57.348 56.400 0.054 0.000 0.799 26 E CB 0.024 29.750 29.700 0.043 0.000 0.748 26 E HN 0.230 nan 8.360 nan 0.000 0.449 27 K N 0.236 120.706 120.400 0.118 0.000 2.209 27 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 27 K C 2.055 178.832 176.600 0.294 0.000 1.048 27 K CA 0.983 57.383 56.287 0.188 0.000 0.940 27 K CB -0.035 32.636 32.500 0.285 0.000 0.729 27 K HN 0.143 nan 8.250 nan 0.000 0.451 28 M N -0.028 119.717 119.600 0.242 0.000 2.296 28 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 28 M C 2.161 178.559 176.300 0.164 0.000 1.064 28 M CA 1.217 56.661 55.300 0.241 0.000 1.109 28 M CB -0.108 32.548 32.600 0.094 0.000 1.396 28 M HN 0.155 nan 8.290 nan 0.000 0.430 29 A N -0.199 122.683 122.820 0.104 0.000 2.167 29 A HA 0.261 4.581 4.320 -0.000 0.000 0.214 29 A C 2.125 179.739 177.584 0.050 0.000 1.151 29 A CA 1.236 53.312 52.037 0.065 0.000 0.735 29 A CB -0.448 18.579 19.000 0.044 0.000 0.802 29 A HN 0.455 nan 8.150 nan 0.000 0.467 30 A N -0.894 121.957 122.820 0.051 0.000 2.220 30 A HA 0.216 4.535 4.320 -0.000 0.000 0.211 30 A C 0.673 178.236 177.584 -0.034 0.000 1.176 30 A CA 0.351 52.390 52.037 0.003 0.000 0.834 30 A CB -0.008 18.983 19.000 -0.014 0.000 0.868 30 A HN 0.363 nan 8.150 nan 0.000 0.488 31 N N 0.652 119.348 118.700 -0.007 0.000 2.519 31 N HA 0.117 4.857 4.740 -0.000 0.000 0.286 31 N C -0.802 174.767 175.510 0.097 0.000 1.079 31 N CA -0.213 52.804 53.050 -0.056 0.000 0.878 31 N CB 1.416 39.663 38.487 -0.401 0.000 1.375 31 N HN 0.276 nan 8.380 nan 0.000 0.514 32 D N 1.007 121.444 120.400 0.061 0.000 2.340 32 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 32 D C -0.199 176.155 176.300 0.090 0.000 1.039 32 D CA -0.251 53.795 54.000 0.078 0.000 0.866 32 D CB 0.046 40.872 40.800 0.043 0.000 0.913 32 D HN 0.565 nan 8.370 nan 0.000 0.523 33 D N 0.603 121.068 120.400 0.108 0.000 2.493 33 D HA -0.097 4.543 4.640 -0.000 0.000 0.240 33 D C 1.448 177.832 176.300 0.141 0.000 1.142 33 D CA -0.403 53.672 54.000 0.125 0.000 0.872 33 D CB 0.781 41.664 40.800 0.138 0.000 1.173 33 D HN -0.090 nan 8.370 nan 0.000 0.467 34 L N 4.701 125.967 121.223 0.071 0.000 2.013 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 34 L C 1.548 178.357 176.870 -0.101 0.000 1.073 34 L CA 2.081 56.895 54.840 -0.044 0.000 0.753 34 L CB -0.899 41.073 42.059 -0.145 0.000 0.890 34 L HN 0.687 nan 8.230 nan 0.000 0.432 35 H N -2.316 116.799 119.070 0.074 0.000 2.423 35 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 35 H C 1.739 177.120 175.328 0.087 0.000 1.075 35 H CA 2.029 58.116 56.048 0.065 0.000 1.342 35 H CB -0.282 29.518 29.762 0.065 0.000 1.395 35 H HN 0.438 nan 8.280 nan 0.000 0.530 36 F N 1.359 121.366 119.950 0.095 0.000 2.206 36 F HA -0.154 4.372 4.527 -0.000 0.000 0.298 36 F C 2.057 177.871 175.800 0.024 0.000 1.090 36 F CA 0.962 58.995 58.000 0.054 0.000 1.323 36 F CB 0.040 39.065 39.000 0.042 0.000 1.028 36 F HN 0.031 nan 8.300 nan 0.000 0.492 37 Q N 0.538 120.347 119.800 0.014 0.000 2.124 37 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 37 Q C 2.484 178.398 176.000 -0.143 0.000 0.977 37 Q CA 1.813 57.566 55.803 -0.082 0.000 0.850 37 Q CB -0.465 28.273 28.738 -0.001 0.000 0.901 37 Q HN 0.520 nan 8.270 nan 0.000 0.429 38 I N 0.143 120.646 120.570 -0.111 0.000 2.202 38 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 38 I C 2.470 178.516 176.117 -0.119 0.000 1.091 38 I CA 1.012 62.252 61.300 -0.101 0.000 1.368 38 I CB -0.221 37.729 38.000 -0.083 0.000 1.058 38 I HN 0.129 nan 8.210 nan 0.000 0.410 39 R N 0.812 121.229 120.500 -0.138 0.000 2.081 39 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 39 R C 2.436 178.595 176.300 -0.235 0.000 1.131 39 R CA 1.489 57.498 56.100 -0.152 0.000 0.960 39 R CB -0.496 29.732 30.300 -0.120 0.000 0.856 39 R HN 0.371 nan 8.270 nan 0.000 0.436 40 A N 0.471 123.045 122.820 -0.411 0.000 1.902 40 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 40 A C 2.169 179.634 177.584 -0.199 0.000 1.181 40 A CA 1.842 53.646 52.037 -0.388 0.000 0.623 40 A CB -0.707 17.950 19.000 -0.573 0.000 0.818 40 A HN 0.258 nan 8.150 nan 0.000 0.443 41 T N -0.317 114.140 114.554 -0.162 0.000 2.708 41 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 41 T C 1.910 176.564 174.700 -0.078 0.000 1.037 41 T CA 1.553 63.594 62.100 -0.098 0.000 1.146 41 T CB -0.462 68.358 68.868 -0.079 0.000 0.865 41 T HN 0.151 nan 8.240 nan 0.000 0.435 42 V N 1.564 121.429 119.914 -0.080 0.000 2.255 42 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 42 V C 2.407 178.469 176.094 -0.054 0.000 1.051 42 V CA 1.658 63.922 62.300 -0.058 0.000 1.018 42 V CB -0.606 31.185 31.823 -0.052 0.000 0.641 42 V HN 0.485 nan 8.190 nan 0.000 0.445 43 I N -0.180 120.350 120.570 -0.066 0.000 2.315 43 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 43 I C 2.542 178.633 176.117 -0.042 0.000 1.117 43 I CA 1.737 63.006 61.300 -0.051 0.000 1.404 43 I CB -0.409 37.556 38.000 -0.058 0.000 1.071 43 I HN 0.315 nan 8.210 nan 0.000 0.419 44 K N 1.270 121.639 120.400 -0.052 0.000 2.097 44 K HA -0.246 4.074 4.320 -0.000 0.000 0.205 44 K C 2.026 178.611 176.600 -0.026 0.000 1.050 44 K CA 1.550 57.816 56.287 -0.035 0.000 0.938 44 K CB 0.040 32.516 32.500 -0.041 0.000 0.718 44 K HN 0.066 nan 8.250 nan 0.000 0.442 45 E N 0.827 121.008 120.200 -0.032 0.000 2.077 45 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 45 E C 1.916 178.502 176.600 -0.024 0.000 0.989 45 E CA 1.649 58.033 56.400 -0.027 0.000 0.800 45 E CB 0.104 29.786 29.700 -0.030 0.000 0.746 45 E HN 0.422 nan 8.360 nan 0.000 0.452 46 Q N -0.663 119.122 119.800 -0.025 0.000 2.123 46 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 46 Q C 2.066 178.056 176.000 -0.016 0.000 0.966 46 Q CA 0.894 56.682 55.803 -0.024 0.000 0.845 46 Q CB 0.030 28.753 28.738 -0.024 0.000 0.907 46 Q HN 0.064 nan 8.270 nan 0.000 0.439 47 R N 0.697 121.192 120.500 -0.008 0.000 2.092 47 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 47 R C 2.047 178.354 176.300 0.012 0.000 1.119 47 R CA 1.288 57.393 56.100 0.008 0.000 0.970 47 R CB -1.153 29.155 30.300 0.013 0.000 0.864 47 R HN 0.269 nan 8.270 nan 0.000 0.440 48 A N 1.149 123.971 122.820 0.003 0.000 1.930 48 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 48 A C 2.168 179.752 177.584 -0.000 0.000 1.175 48 A CA 1.584 53.625 52.037 0.006 0.000 0.627 48 A CB -0.309 18.690 19.000 -0.001 0.000 0.815 48 A HN 0.290 nan 8.150 nan 0.000 0.443 49 E N 0.277 120.471 120.200 -0.011 0.000 2.077 49 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 49 E C 1.790 178.376 176.600 -0.023 0.000 0.989 49 E CA 1.242 57.631 56.400 -0.017 0.000 0.800 49 E CB -0.416 29.267 29.700 -0.029 0.000 0.746 49 E HN 0.579 nan 8.360 nan 0.000 0.452 50 L N -0.224 120.974 121.223 -0.042 0.000 2.093 50 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 50 L C 2.475 179.276 176.870 -0.114 0.000 1.085 50 L CA 1.055 55.827 54.840 -0.112 0.000 0.755 50 L CB -0.511 41.507 42.059 -0.068 0.000 0.904 50 L HN 0.240 nan 8.230 nan 0.000 0.435 51 A N 0.044 122.879 122.820 0.025 0.000 1.902 51 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 51 A C 2.309 179.924 177.584 0.051 0.000 1.181 51 A CA 1.652 53.745 52.037 0.093 0.000 0.623 51 A CB -0.333 18.710 19.000 0.072 0.000 0.818 51 A HN 0.301 nan 8.150 nan 0.000 0.443 52 K N -1.414 118.997 120.400 0.019 0.000 2.032 52 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 52 K C 2.106 178.715 176.600 0.015 0.000 1.048 52 K CA 1.769 58.061 56.287 0.008 0.000 0.927 52 K CB -0.387 32.112 32.500 -0.002 0.000 0.712 52 K HN 0.737 nan 8.250 nan 0.000 0.441 53 H N 0.660 119.677 119.070 -0.089 0.000 2.352 53 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 53 H C 1.985 177.289 175.328 -0.040 0.000 1.097 53 H CA 1.877 57.865 56.048 -0.099 0.000 1.311 53 H CB -0.022 29.617 29.762 -0.206 0.000 1.377 53 H HN 0.272 nan 8.280 nan 0.000 0.504 54 H N -0.123 118.911 119.070 -0.059 0.000 2.387 54 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 54 H C 2.582 177.859 175.328 -0.087 0.000 1.090 54 H CA 1.446 57.431 56.048 -0.105 0.000 1.332 54 H CB -0.271 29.467 29.762 -0.040 0.000 1.386 54 H HN 0.377 nan 8.280 nan 0.000 0.516 55 L N 0.307 121.573 121.223 0.072 0.000 2.109 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 55 L C 2.096 179.036 176.870 0.116 0.000 1.086 55 L CA 0.955 55.837 54.840 0.071 0.000 0.760 55 L CB -0.231 41.852 42.059 0.040 0.000 0.910 55 L HN 0.086 nan 8.230 nan 0.000 0.437 56 D N -0.217 120.219 120.400 0.060 0.000 2.144 56 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 56 D C 2.297 178.731 176.300 0.224 0.000 0.984 56 D CA 1.021 55.106 54.000 0.141 0.000 0.834 56 D CB -0.097 40.741 40.800 0.063 0.000 0.955 56 D HN 0.079 nan 8.370 nan 0.000 0.465 57 V N 0.791 120.738 119.914 0.056 0.000 2.427 57 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 57 V C 2.573 178.766 176.094 0.166 0.000 1.051 57 V CA 0.977 63.336 62.300 0.098 0.000 1.048 57 V CB -0.347 31.501 31.823 0.041 0.000 0.666 57 V HN 0.208 nan 8.190 nan 0.000 0.456 58 L N -1.542 119.760 121.223 0.131 0.000 2.046 58 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 58 L C 2.322 179.340 176.870 0.246 0.000 1.077 58 L CA 2.121 56.970 54.840 0.015 0.000 0.747 58 L CB -0.550 41.475 42.059 -0.057 0.000 0.896 58 L HN 0.536 nan 8.230 nan 0.000 0.432 59 W N 1.063 122.525 121.300 0.269 0.000 2.358 59 W HA -0.239 4.421 4.660 -0.000 0.000 0.303 59 W C 2.870 179.621 176.519 0.387 0.000 1.208 59 W CA 1.926 59.535 57.345 0.441 0.000 1.274 59 W CB -0.145 29.500 29.460 0.309 0.000 1.138 59 W HN 0.228 nan 8.180 nan 0.000 0.515 60 S N -1.266 114.585 115.700 0.252 0.000 2.421 60 S HA -0.049 4.420 4.470 -0.000 0.000 0.224 60 S C 1.251 175.857 174.600 0.009 0.000 1.035 60 S CA 1.306 59.498 58.200 -0.012 0.000 0.953 60 S CB -0.328 62.964 63.200 0.153 0.000 0.810 60 S HN 0.160 nan 8.310 nan 0.000 0.497 61 D N -0.313 120.126 120.400 0.064 0.000 2.338 61 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 61 D C 1.510 177.737 176.300 -0.122 0.000 0.967 61 D CA 0.627 54.659 54.000 0.053 0.000 0.896 61 D CB -0.371 40.564 40.800 0.225 0.000 1.028 61 D HN 0.449 nan 8.370 nan 0.000 0.493 62 Y N 0.663 120.649 120.300 -0.524 0.000 2.163 62 Y HA 0.122 4.672 4.550 -0.000 0.000 0.288 62 Y C 0.158 175.764 175.900 -0.490 0.000 1.112 62 Y CA 0.467 58.034 58.100 -0.888 0.000 1.104 62 Y CB -0.292 37.319 38.460 -1.416 0.000 1.016 62 Y HN -0.281 nan 8.280 nan 0.000 0.497 63 F N 2.933 122.691 119.950 -0.320 0.000 2.572 63 F HA 0.238 4.765 4.527 -0.000 0.000 0.370 63 F C 0.265 175.874 175.800 -0.319 0.000 1.103 63 F CA 0.131 57.883 58.000 -0.413 0.000 1.286 63 F CB 0.280 38.968 39.000 -0.521 0.000 1.105 63 F HN 0.007 nan 8.300 nan 0.000 0.583 64 K N 3.669 124.049 120.400 -0.032 0.000 2.409 64 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 64 K C -2.038 174.461 176.600 -0.169 0.000 1.036 64 K CA -1.738 54.467 56.287 -0.136 0.000 0.871 64 K CB 1.352 33.718 32.500 -0.225 0.000 1.374 64 K HN 0.064 nan 8.250 nan 0.000 0.459 65 P HA -0.205 nan 4.420 nan 0.000 0.219 65 P C -1.759 175.519 177.300 -0.038 0.000 1.158 65 P CA 1.978 65.137 63.100 0.098 0.000 0.895 65 P CB -0.713 31.008 31.700 0.035 0.000 0.792 66 P HA -0.188 nan 4.420 nan 0.000 0.216 66 P C 1.168 178.356 177.300 -0.187 0.000 1.150 66 P CA 1.639 64.595 63.100 -0.240 0.000 0.843 66 P CB -0.528 30.947 31.700 -0.376 0.000 0.787 67 H N -2.592 116.397 119.070 -0.134 0.000 2.326 67 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 67 H C 1.601 176.850 175.328 -0.132 0.000 1.081 67 H CA 0.812 56.782 56.048 -0.131 0.000 1.334 67 H CB -0.676 28.908 29.762 -0.296 0.000 1.385 67 H HN 0.073 nan 8.280 nan 0.000 0.504 68 F N 1.322 121.308 119.950 0.059 0.000 2.293 68 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 68 F C 2.172 177.977 175.800 0.009 0.000 1.086 68 F CA 0.923 58.889 58.000 -0.057 0.000 1.375 68 F CB -0.216 38.691 39.000 -0.154 0.000 1.045 68 F HN 0.240 nan 8.300 nan 0.000 0.516 69 E N -0.346 119.944 120.200 0.150 0.000 2.051 69 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 69 E C 2.264 178.861 176.600 -0.005 0.000 0.979 69 E CA 1.300 57.742 56.400 0.070 0.000 0.803 69 E CB -0.230 29.485 29.700 0.025 0.000 0.761 69 E HN 0.237 nan 8.360 nan 0.000 0.451 70 S N 0.127 115.785 115.700 -0.071 0.000 2.447 70 S HA -0.097 4.372 4.470 -0.000 0.000 0.233 70 S C 0.100 174.394 174.600 -0.508 0.000 1.006 70 S CA 0.910 58.931 58.200 -0.299 0.000 0.957 70 S CB -0.068 62.906 63.200 -0.378 0.000 0.773 70 S HN 0.222 nan 8.310 nan 0.000 0.507 71 Y N 0.056 120.361 120.300 0.007 0.000 2.787 71 Y HA 0.368 4.918 4.550 -0.000 0.000 0.352 71 Y C -2.350 173.571 175.900 0.034 0.000 1.027 71 Y CA -2.446 55.654 58.100 0.001 0.000 1.219 71 Y CB 0.872 39.298 38.460 -0.057 0.000 1.110 71 Y HN 0.028 nan 8.280 nan 0.000 0.614 72 P HA -0.221 nan 4.420 nan 0.000 0.218 72 P C 1.335 178.725 177.300 0.151 0.000 1.146 72 P CA 1.558 64.738 63.100 0.134 0.000 0.813 72 P CB 0.429 32.181 31.700 0.085 0.000 0.778 73 E N -0.598 119.691 120.200 0.148 0.000 2.478 73 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 73 E C 1.736 178.408 176.600 0.119 0.000 1.045 73 E CA 0.205 56.682 56.400 0.128 0.000 0.868 73 E CB -1.026 28.743 29.700 0.115 0.000 0.885 73 E HN 0.150 nan 8.360 nan 0.000 0.505 74 L N 2.116 123.408 121.223 0.114 0.000 1.990 74 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 74 L C 2.374 179.324 176.870 0.133 0.000 1.072 74 L CA 1.967 56.827 54.840 0.033 0.000 0.755 74 L CB -0.955 41.048 42.059 -0.092 0.000 0.889 74 L HN 0.167 nan 8.230 nan 0.000 0.432 75 H N -0.984 118.232 119.070 0.244 0.000 2.319 75 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 75 H C 2.124 177.472 175.328 0.033 0.000 1.097 75 H CA 2.129 58.288 56.048 0.185 0.000 1.285 75 H CB -0.698 29.111 29.762 0.078 0.000 1.368 75 H HN 0.379 nan 8.280 nan 0.000 0.495 76 T N 1.626 116.272 114.554 0.154 0.000 2.777 76 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 76 T C 2.231 176.916 174.700 -0.026 0.000 1.040 76 T CA 0.953 63.077 62.100 0.039 0.000 1.141 76 T CB -0.424 68.474 68.868 0.051 0.000 0.868 76 T HN 0.085 nan 8.240 nan 0.000 0.444 77 L N 1.396 122.627 121.223 0.013 0.000 2.012 77 L HA -0.048 4.291 4.340 -0.000 0.000 0.210 77 L C 2.396 179.201 176.870 -0.108 0.000 1.073 77 L CA 1.636 56.469 54.840 -0.012 0.000 0.748 77 L CB -0.777 41.312 42.059 0.050 0.000 0.891 77 L HN 0.073 nan 8.230 nan 0.000 0.431 78 V N 0.312 120.190 119.914 -0.060 0.000 2.307 78 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 78 V C 2.536 178.493 176.094 -0.227 0.000 1.045 78 V CA 1.969 64.210 62.300 -0.098 0.000 1.024 78 V CB -1.044 30.768 31.823 -0.018 0.000 0.651 78 V HN 0.639 nan 8.190 nan 0.000 0.449 79 N N 0.347 118.893 118.700 -0.257 0.000 2.149 79 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 79 N C 1.826 177.167 175.510 -0.282 0.000 1.019 79 N CA 1.789 54.666 53.050 -0.288 0.000 0.857 79 N CB 0.012 38.353 38.487 -0.243 0.000 0.997 79 N HN 0.629 nan 8.380 nan 0.000 0.426 80 E N 0.003 119.995 120.200 -0.347 0.000 2.208 80 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 80 E C 1.939 178.108 176.600 -0.718 0.000 0.988 80 E CA 0.721 56.807 56.400 -0.524 0.000 0.828 80 E CB -0.031 29.256 29.700 -0.687 0.000 0.763 80 E HN 0.423 nan 8.360 nan 0.000 0.478 81 A N 1.304 123.761 122.820 -0.606 0.000 1.873 81 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 81 A C 2.558 180.035 177.584 -0.177 0.000 1.186 81 A CA 1.574 53.398 52.037 -0.355 0.000 0.616 81 A CB -0.835 18.082 19.000 -0.139 0.000 0.823 81 A HN 0.219 nan 8.150 nan 0.000 0.442 82 V N -1.968 117.840 119.914 -0.175 0.000 2.515 82 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 82 V C 2.014 178.041 176.094 -0.111 0.000 1.058 82 V CA 2.276 64.503 62.300 -0.122 0.000 1.064 82 V CB -0.914 30.822 31.823 -0.145 0.000 0.675 82 V HN 0.469 nan 8.190 nan 0.000 0.461 83 K N 1.043 121.355 120.400 -0.148 0.000 2.097 83 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 83 K C 2.390 178.949 176.600 -0.068 0.000 1.050 83 K CA 1.393 57.615 56.287 -0.109 0.000 0.938 83 K CB -0.459 31.965 32.500 -0.126 0.000 0.718 83 K HN 0.582 nan 8.250 nan 0.000 0.442 84 A N 1.019 123.796 122.820 -0.071 0.000 1.969 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 84 A C 2.005 179.604 177.584 0.026 0.000 1.169 84 A CA 1.092 53.144 52.037 0.024 0.000 0.635 84 A CB -0.426 18.660 19.000 0.143 0.000 0.810 84 A HN 0.154 nan 8.150 nan 0.000 0.445 85 L N -0.819 120.405 121.223 0.002 0.000 2.109 85 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 85 L C 2.759 179.626 176.870 -0.005 0.000 1.086 85 L CA 1.183 56.026 54.840 0.007 0.000 0.760 85 L CB -0.290 41.770 42.059 0.001 0.000 0.910 85 L HN 0.293 nan 8.230 nan 0.000 0.437 86 S N -0.134 115.555 115.700 -0.019 0.000 2.382 86 S HA -0.141 4.328 4.470 -0.000 0.000 0.228 86 S C 2.123 176.716 174.600 -0.012 0.000 1.027 86 S CA 1.195 59.382 58.200 -0.021 0.000 0.991 86 S CB -0.163 63.018 63.200 -0.033 0.000 0.823 86 S HN 0.497 nan 8.310 nan 0.000 0.469 87 A N 1.060 123.877 122.820 -0.005 0.000 2.014 87 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 87 A C 2.242 179.830 177.584 0.007 0.000 1.163 87 A CA 1.334 53.373 52.037 0.003 0.000 0.652 87 A CB -0.713 18.295 19.000 0.013 0.000 0.808 87 A HN 0.487 nan 8.150 nan 0.000 0.449 88 A N -0.009 122.817 122.820 0.010 0.000 1.968 88 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 88 A C 2.055 179.640 177.584 0.001 0.000 1.169 88 A CA 1.561 53.605 52.037 0.011 0.000 0.638 88 A CB -0.324 18.687 19.000 0.017 0.000 0.812 88 A HN 0.513 nan 8.150 nan 0.000 0.446 89 K N -0.255 120.142 120.400 -0.004 0.000 2.057 89 K HA -0.045 4.274 4.320 -0.000 0.000 0.207 89 K C 1.688 178.280 176.600 -0.013 0.000 1.049 89 K CA 1.194 57.474 56.287 -0.011 0.000 0.931 89 K CB -0.234 32.257 32.500 -0.014 0.000 0.714 89 K HN 0.401 nan 8.250 nan 0.000 0.440 90 A N 0.805 123.619 122.820 -0.010 0.000 2.327 90 A HA 0.085 4.405 4.320 -0.000 0.000 0.228 90 A C 0.342 177.922 177.584 -0.006 0.000 1.275 90 A CA 0.027 52.058 52.037 -0.010 0.000 0.875 90 A CB 0.066 19.061 19.000 -0.009 0.000 0.925 90 A HN 0.125 nan 8.150 nan 0.000 0.493 91 S N -1.777 113.920 115.700 -0.004 0.000 2.588 91 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 91 S C 0.723 175.323 174.600 -0.000 0.000 1.130 91 S CA 0.346 58.546 58.200 -0.000 0.000 0.855 91 S CB 1.429 64.632 63.200 0.005 0.000 1.116 91 S HN 0.554 nan 8.310 nan 0.000 0.472 92 T N -0.845 113.711 114.554 0.003 0.000 3.054 92 T HA 0.247 4.597 4.350 -0.000 0.000 0.255 92 T C 0.037 174.745 174.700 0.014 0.000 1.035 92 T CA -0.069 62.035 62.100 0.007 0.000 0.941 92 T CB -0.181 68.693 68.868 0.010 0.000 1.026 92 T HN 0.479 nan 8.240 nan 0.000 0.533 93 D N 2.954 123.362 120.400 0.012 0.000 2.336 93 D HA 0.266 4.906 4.640 -0.000 0.000 0.249 93 D C -1.685 174.624 176.300 0.015 0.000 1.213 93 D CA -2.554 51.455 54.000 0.014 0.000 0.870 93 D CB 1.699 42.506 40.800 0.012 0.000 1.076 93 D HN -0.011 nan 8.370 nan 0.000 0.483 94 P HA -0.167 nan 4.420 nan 0.000 0.219 94 P C 0.898 178.207 177.300 0.015 0.000 1.144 94 P CA 1.336 64.446 63.100 0.017 0.000 0.806 94 P CB 0.192 31.903 31.700 0.018 0.000 0.771 95 A N -0.412 122.416 122.820 0.013 0.000 1.933 95 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 95 A C 2.249 179.841 177.584 0.014 0.000 1.175 95 A CA 2.487 54.530 52.037 0.010 0.000 0.628 95 A CB -1.893 17.112 19.000 0.008 0.000 0.814 95 A HN 0.350 nan 8.150 nan 0.000 0.444 96 T N -2.706 111.860 114.554 0.019 0.000 2.777 96 T HA 0.033 4.382 4.350 -0.000 0.000 0.266 96 T C 1.943 176.663 174.700 0.033 0.000 1.040 96 T CA 1.478 63.594 62.100 0.028 0.000 1.141 96 T CB -0.982 67.900 68.868 0.024 0.000 0.868 96 T HN 0.407 nan 8.240 nan 0.000 0.444 97 G N 0.907 109.722 108.800 0.026 0.000 2.422 97 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 97 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 97 G C 1.659 176.576 174.900 0.029 0.000 1.146 97 G CA 0.954 46.071 45.100 0.028 0.000 0.769 97 G HN 0.530 nan 8.290 nan 0.000 0.547 98 Q N 0.602 120.414 119.800 0.020 0.000 2.119 98 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 98 Q C 2.354 178.356 176.000 0.003 0.000 0.972 98 Q CA 1.688 57.497 55.803 0.010 0.000 0.847 98 Q CB -0.318 28.421 28.738 0.001 0.000 0.903 98 Q HN 0.536 nan 8.270 nan 0.000 0.433 99 K N -0.766 119.640 120.400 0.011 0.000 2.063 99 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 99 K C 1.849 178.493 176.600 0.072 0.000 1.048 99 K CA 1.296 57.583 56.287 0.001 0.000 0.928 99 K CB -0.299 32.230 32.500 0.048 0.000 0.713 99 K HN 0.248 nan 8.250 nan 0.000 0.442 100 A N 1.249 124.143 122.820 0.124 0.000 1.902 100 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 100 A C 2.107 179.768 177.584 0.128 0.000 1.181 100 A CA 1.303 53.443 52.037 0.171 0.000 0.623 100 A CB -0.631 18.429 19.000 0.100 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.443 101 L N -0.421 120.841 121.223 0.066 0.000 2.127 101 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 101 L C 1.970 178.858 176.870 0.031 0.000 1.089 101 L CA 1.371 56.238 54.840 0.044 0.000 0.757 101 L CB -0.602 41.472 42.059 0.025 0.000 0.899 101 L HN 0.335 nan 8.230 nan 0.000 0.434 102 D N -0.918 119.476 120.400 -0.011 0.000 2.117 102 D HA -0.183 4.456 4.640 -0.000 0.000 0.198 102 D C 2.069 178.333 176.300 -0.060 0.000 0.982 102 D CA 1.323 55.278 54.000 -0.075 0.000 0.828 102 D CB -0.164 40.529 40.800 -0.177 0.000 0.967 102 D HN 0.262 nan 8.370 nan 0.000 0.464 103 Y N 0.954 121.260 120.300 0.010 0.000 2.242 103 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 103 Y C 2.400 178.306 175.900 0.010 0.000 1.137 103 Y CA 0.395 58.500 58.100 0.009 0.000 1.181 103 Y CB -0.402 38.060 38.460 0.003 0.000 0.989 103 Y HN -0.031 nan 8.280 nan 0.000 0.527 104 I N -0.883 119.787 120.570 0.168 0.000 2.394 104 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 104 I C 2.475 178.634 176.117 0.071 0.000 1.136 104 I CA 1.015 62.371 61.300 0.094 0.000 1.425 104 I CB -0.471 37.566 38.000 0.061 0.000 1.079 104 I HN 0.163 nan 8.210 nan 0.000 0.425 105 A N 0.329 123.188 122.820 0.066 0.000 1.898 105 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 105 A C 2.253 179.881 177.584 0.073 0.000 1.181 105 A CA 1.364 53.438 52.037 0.062 0.000 0.620 105 A CB -0.495 18.528 19.000 0.039 0.000 0.819 105 A HN 0.450 nan 8.150 nan 0.000 0.442 106 Q N -0.503 119.340 119.800 0.071 0.000 2.079 106 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 106 Q C 2.031 178.070 176.000 0.065 0.000 0.974 106 Q CA 1.437 57.283 55.803 0.071 0.000 0.840 106 Q CB -0.311 28.479 28.738 0.086 0.000 0.898 106 Q HN 0.729 nan 8.270 nan 0.000 0.430 107 I N 0.830 121.446 120.570 0.076 0.000 2.252 107 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 107 I C 2.022 178.193 176.117 0.090 0.000 1.102 107 I CA 1.222 62.562 61.300 0.068 0.000 1.385 107 I CB -0.247 37.805 38.000 0.087 0.000 1.064 107 I HN 0.198 nan 8.210 nan 0.000 0.414 108 D N 1.187 121.630 120.400 0.072 0.000 2.117 108 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 108 D C 2.181 178.612 176.300 0.218 0.000 0.987 108 D CA 1.428 55.480 54.000 0.086 0.000 0.829 108 D CB 0.007 40.878 40.800 0.118 0.000 0.961 108 D HN 0.112 nan 8.370 nan 0.000 0.460 109 K N -0.048 120.464 120.400 0.187 0.000 2.026 109 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 109 K C 2.257 178.941 176.600 0.140 0.000 1.048 109 K CA 1.169 57.574 56.287 0.197 0.000 0.929 109 K CB -0.189 32.387 32.500 0.125 0.000 0.713 109 K HN 0.222 nan 8.250 nan 0.000 0.439 110 I N 0.542 121.125 120.570 0.021 0.000 2.252 110 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 110 I C 2.244 178.321 176.117 -0.067 0.000 1.102 110 I CA 0.954 62.142 61.300 -0.186 0.000 1.385 110 I CB -0.316 37.394 38.000 -0.484 0.000 1.064 110 I HN 0.190 nan 8.210 nan 0.000 0.414 111 F N 1.066 120.963 119.950 -0.088 0.000 2.065 111 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 111 F C 2.077 177.712 175.800 -0.276 0.000 1.112 111 F CA 1.740 59.615 58.000 -0.209 0.000 1.212 111 F CB -0.626 38.075 39.000 -0.499 0.000 0.975 111 F HN 0.004 nan 8.300 nan 0.000 0.476 112 W N 0.805 122.112 121.300 0.012 0.000 2.465 112 W HA -0.074 4.586 4.660 -0.000 0.000 0.268 112 W C 2.315 178.783 176.519 -0.084 0.000 1.242 112 W CA 0.915 58.210 57.345 -0.083 0.000 1.248 112 W CB -0.231 29.264 29.460 0.058 0.000 1.118 112 W HN 0.114 nan 8.180 nan 0.000 0.587 113 E N -0.628 119.664 120.200 0.154 0.000 2.112 113 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 113 E C 2.269 178.938 176.600 0.115 0.000 0.979 113 E CA 1.709 58.200 56.400 0.151 0.000 0.814 113 E CB -0.285 29.532 29.700 0.194 0.000 0.762 113 E HN 0.226 nan 8.360 nan 0.000 0.460 114 T N -0.566 114.009 114.554 0.035 0.000 3.035 114 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 114 T C 1.665 176.354 174.700 -0.019 0.000 1.109 114 T CA 0.509 62.635 62.100 0.044 0.000 1.119 114 T CB 0.107 68.917 68.868 -0.098 0.000 0.900 114 T HN -0.111 nan 8.240 nan 0.000 0.503 115 K N 1.344 121.675 120.400 -0.114 0.000 2.098 115 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 115 K C 2.312 178.947 176.600 0.059 0.000 1.051 115 K CA 0.783 57.025 56.287 -0.077 0.000 0.957 115 K CB -0.069 32.340 32.500 -0.152 0.000 0.738 115 K HN 0.431 nan 8.250 nan 0.000 0.447 116 K N 0.985 121.443 120.400 0.097 0.000 2.044 116 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 116 K C 1.389 178.032 176.600 0.072 0.000 1.049 116 K CA 0.529 56.871 56.287 0.092 0.000 0.945 116 K CB -0.147 32.412 32.500 0.098 0.000 0.724 116 K HN 0.041 nan 8.250 nan 0.000 0.440 117 A N 0.000 122.868 122.820 0.081 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.081 52.037 0.073 0.000 0.836 117 A CB 0.000 19.058 19.000 0.097 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486