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 1q0f_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 0.000 175.263 175.328 -0.108 0.000 0.993 1 H CA 0.000 55.758 56.048 -0.484 0.000 1.023 1 H CB 0.000 29.571 29.762 -0.319 0.000 1.292 2 C N -0.080 118.950 119.300 -0.450 0.000 2.906 2 C HA 0.351 4.811 4.460 -0.000 0.000 0.274 2 C C 0.886 175.821 174.990 -0.092 0.000 1.257 2 C CA 0.414 59.281 59.018 -0.252 0.000 1.695 2 C CB -0.211 27.323 27.740 -0.344 0.000 1.958 2 C HN 0.517 nan 8.230 nan 0.000 0.619 3 D N -0.649 119.723 120.400 -0.046 0.000 3.079 3 D HA -0.174 4.466 4.640 -0.000 0.000 0.214 3 D C 0.675 176.974 176.300 -0.000 0.000 1.145 3 D CA 0.983 54.994 54.000 0.018 0.000 0.958 3 D CB -1.282 39.543 40.800 0.042 0.000 1.117 3 D HN 0.546 nan 8.370 nan 0.000 0.416 4 L N 0.711 121.912 121.223 -0.036 0.000 2.017 4 L HA 0.129 4.468 4.340 -0.000 0.000 0.208 4 L C -1.022 175.847 176.870 -0.002 0.000 1.073 4 L CA 1.495 56.320 54.840 -0.025 0.000 0.745 4 L CB -1.196 40.836 42.059 -0.045 0.000 0.894 4 L HN 0.145 nan 8.230 nan 0.000 0.432 5 P HA 0.143 nan 4.420 nan 0.000 0.279 5 P C 0.291 177.575 177.300 -0.026 0.000 1.252 5 P CA -0.038 63.067 63.100 0.008 0.000 0.811 5 P CB 1.330 33.074 31.700 0.072 0.000 1.035 6 C N -2.413 116.836 119.300 -0.085 0.000 3.019 6 C HA 0.554 5.014 4.460 -0.000 0.000 0.295 6 C C 1.562 176.522 174.990 -0.049 0.000 1.256 6 C CA 0.449 59.412 59.018 -0.093 0.000 1.706 6 C CB -0.998 26.638 27.740 -0.175 0.000 2.153 6 C HN 0.804 nan 8.230 nan 0.000 0.618 7 G N 0.976 109.765 108.800 -0.019 0.000 2.162 7 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 7 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 7 G C -0.140 174.817 174.900 0.096 0.000 0.976 7 G CA 0.387 45.555 45.100 0.113 0.000 0.655 7 G HN 0.944 nan 8.290 nan 0.000 0.533 8 V N 0.664 120.517 119.914 -0.101 0.000 2.357 8 V HA 0.760 4.880 4.120 -0.000 0.000 0.284 8 V C -0.366 175.619 176.094 -0.182 0.000 1.018 8 V CA -0.686 61.600 62.300 -0.024 0.000 0.841 8 V CB 0.944 32.789 31.823 0.038 0.000 0.991 8 V HN 0.285 nan 8.190 nan 0.000 0.437 9 Y N 2.113 122.429 120.300 0.027 0.000 2.571 9 Y HA 0.714 5.264 4.550 -0.000 0.000 0.341 9 Y C -0.449 175.223 175.900 -0.379 0.000 1.076 9 Y CA -1.060 56.931 58.100 -0.181 0.000 1.029 9 Y CB 2.362 40.661 38.460 -0.267 0.000 1.308 9 Y HN 0.541 nan 8.280 nan 0.000 0.461 10 D N 1.537 121.663 120.400 -0.457 0.000 2.614 10 D HA 0.244 4.884 4.640 -0.000 0.000 0.203 10 D C -2.585 173.334 176.300 -0.636 0.000 1.312 10 D CA -1.692 51.942 54.000 -0.610 0.000 0.889 10 D CB 2.619 43.291 40.800 -0.213 0.000 1.615 10 D HN 0.118 nan 8.370 nan 0.000 0.567 11 P HA -0.049 nan 4.420 nan 0.000 0.226 11 P C 1.070 178.214 177.300 -0.261 0.000 1.146 11 P CA 1.004 63.801 63.100 -0.504 0.000 0.773 11 P CB 0.292 31.701 31.700 -0.485 0.000 0.772 12 A N -0.237 122.457 122.820 -0.210 0.000 1.978 12 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 12 A C 2.165 179.647 177.584 -0.169 0.000 1.170 12 A CA 1.522 53.487 52.037 -0.119 0.000 0.636 12 A CB -0.980 17.982 19.000 -0.063 0.000 0.810 12 A HN 0.260 nan 8.150 nan 0.000 0.448 13 Q N -0.704 118.917 119.800 -0.299 0.000 2.079 13 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 13 Q C 2.444 178.277 176.000 -0.280 0.000 0.974 13 Q CA 1.354 56.892 55.803 -0.443 0.000 0.840 13 Q CB -0.371 27.819 28.738 -0.913 0.000 0.898 13 Q HN 0.690 nan 8.270 nan 0.000 0.430 14 A N 1.386 124.109 122.820 -0.162 0.000 1.898 14 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 14 A C 2.068 179.670 177.584 0.031 0.000 1.181 14 A CA 1.378 53.446 52.037 0.051 0.000 0.620 14 A CB -0.469 18.558 19.000 0.046 0.000 0.819 14 A HN 0.225 nan 8.150 nan 0.000 0.442 15 R N -0.165 120.324 120.500 -0.018 0.000 2.073 15 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 15 R C 1.893 178.198 176.300 0.007 0.000 1.134 15 R CA 1.863 57.963 56.100 0.001 0.000 0.952 15 R CB -0.444 29.852 30.300 -0.007 0.000 0.850 15 R HN 0.527 nan 8.270 nan 0.000 0.433 16 I N 1.039 121.604 120.570 -0.009 0.000 2.286 16 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 16 I C 2.154 178.286 176.117 0.025 0.000 1.115 16 I CA 1.156 62.456 61.300 0.001 0.000 1.392 16 I CB -0.256 37.733 38.000 -0.017 0.000 1.065 16 I HN 0.211 nan 8.210 nan 0.000 0.418 17 E N 0.949 121.178 120.200 0.048 0.000 2.072 17 E HA -0.131 4.218 4.350 -0.000 0.000 0.190 17 E C 2.379 179.009 176.600 0.051 0.000 0.982 17 E CA 1.378 57.818 56.400 0.067 0.000 0.803 17 E CB -0.335 29.437 29.700 0.121 0.000 0.755 17 E HN 0.491 nan 8.360 nan 0.000 0.453 18 A N 1.281 124.131 122.820 0.050 0.000 2.015 18 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 18 A C 2.018 179.621 177.584 0.032 0.000 1.163 18 A CA 1.356 53.418 52.037 0.041 0.000 0.646 18 A CB -0.380 18.647 19.000 0.045 0.000 0.806 18 A HN 0.193 nan 8.150 nan 0.000 0.448 19 E N -0.333 119.884 120.200 0.028 0.000 2.106 19 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 19 E C 2.233 178.847 176.600 0.024 0.000 0.984 19 E CA 1.170 57.584 56.400 0.023 0.000 0.806 19 E CB -0.078 29.633 29.700 0.018 0.000 0.750 19 E HN 0.574 nan 8.360 nan 0.000 0.458 20 S N 0.193 115.908 115.700 0.026 0.000 2.368 20 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 20 S C 2.140 176.753 174.600 0.023 0.000 1.029 20 S CA 0.687 58.903 58.200 0.025 0.000 0.988 20 S CB -0.078 63.138 63.200 0.026 0.000 0.838 20 S HN 0.065 nan 8.310 nan 0.000 0.462 21 V N 1.975 121.902 119.914 0.022 0.000 2.287 21 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 21 V C 2.426 178.531 176.094 0.018 0.000 1.053 21 V CA 1.867 64.177 62.300 0.017 0.000 1.027 21 V CB -0.487 31.348 31.823 0.020 0.000 0.646 21 V HN 0.439 nan 8.190 nan 0.000 0.447 22 K N -0.082 120.331 120.400 0.021 0.000 2.057 22 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 22 K C 2.202 178.817 176.600 0.026 0.000 1.050 22 K CA 1.385 57.685 56.287 0.022 0.000 0.935 22 K CB -0.286 32.225 32.500 0.020 0.000 0.715 22 K HN 0.426 nan 8.250 nan 0.000 0.439 23 A N 1.207 124.044 122.820 0.029 0.000 1.972 23 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 23 A C 2.007 179.622 177.584 0.052 0.000 1.169 23 A CA 1.238 53.297 52.037 0.037 0.000 0.635 23 A CB -0.466 18.556 19.000 0.036 0.000 0.810 23 A HN 0.328 nan 8.150 nan 0.000 0.446 24 I N -0.822 119.772 120.570 0.041 0.000 2.353 24 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 24 I C 2.712 178.855 176.117 0.043 0.000 1.119 24 I CA 1.231 62.555 61.300 0.040 0.000 1.417 24 I CB -0.396 37.603 38.000 -0.002 0.000 1.078 24 I HN 0.415 nan 8.210 nan 0.000 0.421 25 Q N 0.598 120.416 119.800 0.030 0.000 2.124 25 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 25 Q C 2.060 178.091 176.000 0.051 0.000 0.977 25 Q CA 1.530 57.352 55.803 0.030 0.000 0.850 25 Q CB -0.088 28.662 28.738 0.020 0.000 0.901 25 Q HN 0.540 nan 8.270 nan 0.000 0.429 26 E N 0.786 121.018 120.200 0.053 0.000 2.072 26 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 26 E C 1.868 178.517 176.600 0.083 0.000 0.985 26 E CA 0.919 57.352 56.400 0.055 0.000 0.801 26 E CB 0.046 29.771 29.700 0.043 0.000 0.750 26 E HN 0.218 nan 8.360 nan 0.000 0.452 27 K N 0.228 120.702 120.400 0.123 0.000 2.147 27 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 27 K C 2.077 178.863 176.600 0.310 0.000 1.049 27 K CA 1.119 57.527 56.287 0.201 0.000 0.936 27 K CB -0.047 32.636 32.500 0.306 0.000 0.722 27 K HN 0.139 nan 8.250 nan 0.000 0.446 28 M N 0.011 119.759 119.600 0.246 0.000 2.229 28 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 28 M C 2.279 178.671 176.300 0.153 0.000 1.063 28 M CA 1.318 56.755 55.300 0.227 0.000 1.114 28 M CB -0.178 32.471 32.600 0.081 0.000 1.387 28 M HN 0.171 nan 8.290 nan 0.000 0.420 29 A N 0.071 122.950 122.820 0.099 0.000 2.066 29 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 29 A C 2.218 179.834 177.584 0.053 0.000 1.157 29 A CA 1.562 53.637 52.037 0.063 0.000 0.670 29 A CB -0.561 18.465 19.000 0.043 0.000 0.804 29 A HN 0.480 nan 8.150 nan 0.000 0.453 30 A N -1.107 121.747 122.820 0.057 0.000 2.147 30 A HA 0.191 4.511 4.320 -0.000 0.000 0.211 30 A C 0.735 178.311 177.584 -0.013 0.000 1.160 30 A CA 0.593 52.639 52.037 0.015 0.000 0.781 30 A CB -0.063 18.935 19.000 -0.004 0.000 0.842 30 A HN 0.406 nan 8.150 nan 0.000 0.475 31 N N 0.465 119.179 118.700 0.023 0.000 2.533 31 N HA 0.188 4.928 4.740 -0.000 0.000 0.289 31 N C -1.110 174.472 175.510 0.120 0.000 1.103 31 N CA -0.245 52.793 53.050 -0.020 0.000 0.877 31 N CB 1.492 39.790 38.487 -0.315 0.000 1.419 31 N HN 0.166 nan 8.380 nan 0.000 0.517 32 D N 1.065 121.510 120.400 0.076 0.000 2.319 32 D HA 0.016 4.656 4.640 -0.000 0.000 0.230 32 D C -0.080 176.279 176.300 0.098 0.000 1.094 32 D CA -0.226 53.828 54.000 0.089 0.000 0.856 32 D CB -0.294 40.536 40.800 0.051 0.000 0.915 32 D HN 0.544 nan 8.370 nan 0.000 0.517 33 D N 0.087 120.562 120.400 0.124 0.000 2.493 33 D HA -0.074 4.566 4.640 -0.000 0.000 0.240 33 D C 1.334 177.721 176.300 0.145 0.000 1.142 33 D CA -0.402 53.679 54.000 0.135 0.000 0.872 33 D CB 0.683 41.574 40.800 0.151 0.000 1.173 33 D HN -0.049 nan 8.370 nan 0.000 0.467 34 L N 4.764 126.035 121.223 0.079 0.000 1.990 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 34 L C 1.590 178.398 176.870 -0.105 0.000 1.072 34 L CA 2.098 56.914 54.840 -0.040 0.000 0.755 34 L CB -0.980 41.004 42.059 -0.125 0.000 0.889 34 L HN 0.688 nan 8.230 nan 0.000 0.432 35 H N -2.173 116.939 119.070 0.071 0.000 2.387 35 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 35 H C 1.782 177.161 175.328 0.084 0.000 1.090 35 H CA 2.189 58.276 56.048 0.064 0.000 1.332 35 H CB -0.373 29.428 29.762 0.065 0.000 1.386 35 H HN 0.436 nan 8.280 nan 0.000 0.516 36 F N 1.413 121.418 119.950 0.092 0.000 2.186 36 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 36 F C 2.089 177.901 175.800 0.020 0.000 1.090 36 F CA 1.092 59.123 58.000 0.051 0.000 1.307 36 F CB -0.014 39.010 39.000 0.040 0.000 1.019 36 F HN 0.055 nan 8.300 nan 0.000 0.489 37 Q N 0.441 120.217 119.800 -0.040 0.000 2.119 37 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 37 Q C 2.484 178.384 176.000 -0.168 0.000 0.972 37 Q CA 1.790 57.517 55.803 -0.126 0.000 0.847 37 Q CB -0.416 28.310 28.738 -0.020 0.000 0.903 37 Q HN 0.516 nan 8.270 nan 0.000 0.433 38 I N 0.203 120.694 120.570 -0.132 0.000 2.202 38 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 38 I C 2.515 178.555 176.117 -0.128 0.000 1.091 38 I CA 1.056 62.285 61.300 -0.117 0.000 1.368 38 I CB -0.237 37.700 38.000 -0.106 0.000 1.058 38 I HN 0.120 nan 8.210 nan 0.000 0.410 39 R N 0.851 121.265 120.500 -0.143 0.000 2.073 39 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 39 R C 2.466 178.629 176.300 -0.229 0.000 1.134 39 R CA 1.576 57.587 56.100 -0.148 0.000 0.952 39 R CB -0.586 29.650 30.300 -0.107 0.000 0.850 39 R HN 0.376 nan 8.270 nan 0.000 0.433 40 A N 0.556 123.124 122.820 -0.419 0.000 1.902 40 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 40 A C 2.207 179.667 177.584 -0.207 0.000 1.181 40 A CA 2.000 53.797 52.037 -0.398 0.000 0.623 40 A CB -0.826 17.803 19.000 -0.618 0.000 0.818 40 A HN 0.293 nan 8.150 nan 0.000 0.443 41 T N -0.374 114.075 114.554 -0.174 0.000 2.708 41 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 41 T C 1.894 176.545 174.700 -0.081 0.000 1.037 41 T CA 1.571 63.608 62.100 -0.105 0.000 1.146 41 T CB -0.467 68.348 68.868 -0.088 0.000 0.865 41 T HN 0.154 nan 8.240 nan 0.000 0.435 42 V N 1.419 121.283 119.914 -0.084 0.000 2.255 42 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 42 V C 2.393 178.455 176.094 -0.053 0.000 1.051 42 V CA 1.590 63.855 62.300 -0.059 0.000 1.018 42 V CB -0.556 31.235 31.823 -0.054 0.000 0.641 42 V HN 0.488 nan 8.190 nan 0.000 0.445 43 I N -0.237 120.295 120.570 -0.064 0.000 2.353 43 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 43 I C 2.528 178.622 176.117 -0.039 0.000 1.119 43 I CA 1.589 62.860 61.300 -0.047 0.000 1.417 43 I CB -0.393 37.576 38.000 -0.052 0.000 1.078 43 I HN 0.302 nan 8.210 nan 0.000 0.421 44 K N 1.264 121.634 120.400 -0.049 0.000 2.097 44 K HA -0.249 4.071 4.320 -0.000 0.000 0.205 44 K C 2.019 178.605 176.600 -0.023 0.000 1.050 44 K CA 1.552 57.819 56.287 -0.033 0.000 0.938 44 K CB 0.055 32.531 32.500 -0.039 0.000 0.718 44 K HN 0.061 nan 8.250 nan 0.000 0.442 45 E N 0.919 121.101 120.200 -0.030 0.000 2.051 45 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 45 E C 1.981 178.569 176.600 -0.020 0.000 0.991 45 E CA 1.733 58.118 56.400 -0.024 0.000 0.799 45 E CB 0.048 29.731 29.700 -0.028 0.000 0.748 45 E HN 0.393 nan 8.360 nan 0.000 0.449 46 Q N -0.637 119.150 119.800 -0.022 0.000 2.079 46 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 46 Q C 2.146 178.139 176.000 -0.012 0.000 0.974 46 Q CA 1.218 57.009 55.803 -0.020 0.000 0.840 46 Q CB -0.025 28.701 28.738 -0.020 0.000 0.898 46 Q HN 0.072 nan 8.270 nan 0.000 0.430 47 R N 0.411 120.908 120.500 -0.004 0.000 2.092 47 R HA -0.001 4.338 4.340 -0.000 0.000 0.231 47 R C 2.048 178.359 176.300 0.017 0.000 1.119 47 R CA 1.285 57.393 56.100 0.012 0.000 0.970 47 R CB -1.171 29.139 30.300 0.017 0.000 0.864 47 R HN 0.277 nan 8.270 nan 0.000 0.440 48 A N 1.147 123.972 122.820 0.009 0.000 1.930 48 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 48 A C 2.174 179.764 177.584 0.009 0.000 1.175 48 A CA 1.644 53.689 52.037 0.013 0.000 0.627 48 A CB -0.315 18.689 19.000 0.006 0.000 0.815 48 A HN 0.297 nan 8.150 nan 0.000 0.443 49 E N 0.324 120.523 120.200 -0.003 0.000 2.051 49 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 49 E C 1.807 178.400 176.600 -0.012 0.000 0.991 49 E CA 1.306 57.701 56.400 -0.009 0.000 0.799 49 E CB -0.441 29.245 29.700 -0.023 0.000 0.748 49 E HN 0.580 nan 8.360 nan 0.000 0.449 50 L N -0.075 121.130 121.223 -0.030 0.000 2.046 50 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 50 L C 2.529 179.352 176.870 -0.078 0.000 1.077 50 L CA 1.182 55.969 54.840 -0.089 0.000 0.747 50 L CB -0.603 41.430 42.059 -0.044 0.000 0.896 50 L HN 0.240 nan 8.230 nan 0.000 0.432 51 A N 0.025 122.870 122.820 0.043 0.000 1.902 51 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 51 A C 2.328 179.952 177.584 0.067 0.000 1.181 51 A CA 1.752 53.850 52.037 0.103 0.000 0.623 51 A CB -0.355 18.693 19.000 0.080 0.000 0.818 51 A HN 0.321 nan 8.150 nan 0.000 0.443 52 K N -1.540 118.881 120.400 0.036 0.000 2.057 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 52 K C 2.095 178.718 176.600 0.037 0.000 1.049 52 K CA 1.652 57.955 56.287 0.027 0.000 0.931 52 K CB -0.334 32.175 32.500 0.015 0.000 0.714 52 K HN 0.747 nan 8.250 nan 0.000 0.440 53 H N 0.595 119.622 119.070 -0.073 0.000 2.321 53 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 53 H C 1.966 177.275 175.328 -0.032 0.000 1.087 53 H CA 1.820 57.816 56.048 -0.086 0.000 1.319 53 H CB 0.013 29.661 29.762 -0.189 0.000 1.379 53 H HN 0.253 nan 8.280 nan 0.000 0.501 54 H N -0.037 119.008 119.070 -0.041 0.000 2.387 54 H HA -0.087 4.468 4.556 -0.000 0.000 0.299 54 H C 2.566 177.857 175.328 -0.061 0.000 1.090 54 H CA 1.471 57.466 56.048 -0.088 0.000 1.332 54 H CB -0.268 29.477 29.762 -0.029 0.000 1.386 54 H HN 0.376 nan 8.280 nan 0.000 0.516 55 L N 0.329 121.609 121.223 0.095 0.000 2.093 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 55 L C 2.137 179.094 176.870 0.144 0.000 1.085 55 L CA 0.959 55.858 54.840 0.098 0.000 0.755 55 L CB -0.249 41.849 42.059 0.065 0.000 0.904 55 L HN 0.091 nan 8.230 nan 0.000 0.435 56 D N -0.160 120.292 120.400 0.087 0.000 2.123 56 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 56 D C 2.304 178.751 176.300 0.245 0.000 0.992 56 D CA 1.081 55.183 54.000 0.170 0.000 0.833 56 D CB -0.141 40.713 40.800 0.090 0.000 0.954 56 D HN 0.082 nan 8.370 nan 0.000 0.455 57 V N 0.856 120.813 119.914 0.071 0.000 2.427 57 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 57 V C 2.592 178.810 176.094 0.207 0.000 1.051 57 V CA 0.954 63.324 62.300 0.116 0.000 1.048 57 V CB -0.342 31.506 31.823 0.041 0.000 0.666 57 V HN 0.211 nan 8.190 nan 0.000 0.456 58 L N -1.550 119.779 121.223 0.177 0.000 2.046 58 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 58 L C 2.312 179.353 176.870 0.284 0.000 1.077 58 L CA 2.190 57.076 54.840 0.076 0.000 0.747 58 L CB -0.515 41.557 42.059 0.022 0.000 0.896 58 L HN 0.549 nan 8.230 nan 0.000 0.432 59 W N 0.913 122.390 121.300 0.296 0.000 2.381 59 W HA -0.218 4.442 4.660 -0.000 0.000 0.301 59 W C 2.878 179.631 176.519 0.389 0.000 1.205 59 W CA 1.791 59.405 57.345 0.449 0.000 1.285 59 W CB -0.150 29.500 29.460 0.316 0.000 1.133 59 W HN 0.214 nan 8.180 nan 0.000 0.521 60 S N -1.048 114.793 115.700 0.236 0.000 2.406 60 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 60 S C 1.254 175.860 174.600 0.010 0.000 1.030 60 S CA 1.389 59.566 58.200 -0.039 0.000 0.958 60 S CB -0.367 62.913 63.200 0.133 0.000 0.811 60 S HN 0.171 nan 8.310 nan 0.000 0.489 61 D N -0.324 120.131 120.400 0.091 0.000 2.490 61 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 61 D C 1.557 177.823 176.300 -0.057 0.000 0.979 61 D CA 0.665 54.725 54.000 0.099 0.000 0.924 61 D CB -0.494 40.476 40.800 0.283 0.000 1.075 61 D HN 0.450 nan 8.370 nan 0.000 0.488 62 Y N 0.607 120.632 120.300 -0.458 0.000 2.201 62 Y HA 0.121 4.671 4.550 -0.000 0.000 0.292 62 Y C 0.134 175.719 175.900 -0.525 0.000 1.119 62 Y CA 0.472 58.038 58.100 -0.889 0.000 1.127 62 Y CB -0.162 37.394 38.460 -1.506 0.000 1.019 62 Y HN -0.280 nan 8.280 nan 0.000 0.514 63 F N 2.874 122.618 119.950 -0.343 0.000 2.495 63 F HA 0.298 4.824 4.527 -0.000 0.000 0.365 63 F C 0.234 175.826 175.800 -0.347 0.000 1.090 63 F CA -0.092 57.633 58.000 -0.459 0.000 1.235 63 F CB 0.450 39.162 39.000 -0.479 0.000 1.119 63 F HN -0.069 nan 8.300 nan 0.000 0.562 64 K N 3.967 124.333 120.400 -0.056 0.000 2.378 64 K HA 0.366 4.686 4.320 -0.000 0.000 0.244 64 K C -2.006 174.473 176.600 -0.202 0.000 1.039 64 K CA -1.757 54.447 56.287 -0.139 0.000 0.863 64 K CB 1.463 33.836 32.500 -0.212 0.000 1.326 64 K HN 0.073 nan 8.250 nan 0.000 0.460 65 P HA -0.196 nan 4.420 nan 0.000 0.217 65 P C -1.780 175.484 177.300 -0.061 0.000 1.158 65 P CA 1.897 65.057 63.100 0.100 0.000 0.887 65 P CB -0.666 31.062 31.700 0.046 0.000 0.792 66 P HA -0.180 nan 4.420 nan 0.000 0.216 66 P C 1.136 178.297 177.300 -0.231 0.000 1.150 66 P CA 1.615 64.553 63.100 -0.270 0.000 0.837 66 P CB -0.518 30.940 31.700 -0.402 0.000 0.786 67 H N -2.544 116.424 119.070 -0.169 0.000 2.333 67 H HA -0.037 4.519 4.556 -0.000 0.000 0.302 67 H C 1.608 176.830 175.328 -0.177 0.000 1.075 67 H CA 0.868 56.809 56.048 -0.179 0.000 1.348 67 H CB -0.677 28.878 29.762 -0.344 0.000 1.393 67 H HN 0.073 nan 8.280 nan 0.000 0.509 68 F N 1.314 121.291 119.950 0.045 0.000 2.234 68 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 68 F C 2.183 177.984 175.800 0.001 0.000 1.087 68 F CA 0.978 58.942 58.000 -0.060 0.000 1.340 68 F CB -0.342 38.579 39.000 -0.131 0.000 1.031 68 F HN 0.213 nan 8.300 nan 0.000 0.500 69 E N -0.384 119.902 120.200 0.143 0.000 2.107 69 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 69 E C 2.256 178.857 176.600 0.002 0.000 0.982 69 E CA 1.384 57.825 56.400 0.067 0.000 0.809 69 E CB -0.234 29.481 29.700 0.025 0.000 0.756 69 E HN 0.232 nan 8.360 nan 0.000 0.459 70 S N -0.112 115.567 115.700 -0.035 0.000 2.428 70 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 70 S C 0.048 174.389 174.600 -0.432 0.000 1.014 70 S CA 0.737 58.801 58.200 -0.227 0.000 0.957 70 S CB 0.051 63.094 63.200 -0.261 0.000 0.784 70 S HN 0.222 nan 8.310 nan 0.000 0.499 71 Y N 0.439 120.736 120.300 -0.006 0.000 2.748 71 Y HA 0.366 4.916 4.550 -0.000 0.000 0.359 71 Y C -2.332 173.580 175.900 0.020 0.000 1.030 71 Y CA -2.479 55.615 58.100 -0.010 0.000 1.169 71 Y CB 0.724 39.145 38.460 -0.064 0.000 1.127 71 Y HN 0.077 nan 8.280 nan 0.000 0.644 72 P HA -0.218 nan 4.420 nan 0.000 0.220 72 P C 1.249 178.631 177.300 0.136 0.000 1.144 72 P CA 1.449 64.624 63.100 0.125 0.000 0.800 72 P CB 0.409 32.156 31.700 0.078 0.000 0.772 73 E N -0.362 119.917 120.200 0.131 0.000 2.489 73 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 73 E C 1.668 178.328 176.600 0.100 0.000 1.057 73 E CA 0.129 56.596 56.400 0.111 0.000 0.866 73 E CB -0.910 28.851 29.700 0.101 0.000 0.916 73 E HN 0.180 nan 8.360 nan 0.000 0.500 74 L N 1.728 123.009 121.223 0.097 0.000 2.046 74 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 74 L C 2.302 179.226 176.870 0.090 0.000 1.077 74 L CA 1.775 56.624 54.840 0.015 0.000 0.747 74 L CB -0.671 41.314 42.059 -0.122 0.000 0.896 74 L HN 0.137 nan 8.230 nan 0.000 0.432 75 H N -1.006 118.188 119.070 0.207 0.000 2.319 75 H HA -0.134 4.421 4.556 -0.000 0.000 0.299 75 H C 2.109 177.432 175.328 -0.008 0.000 1.092 75 H CA 2.052 58.193 56.048 0.155 0.000 1.302 75 H CB -0.705 29.102 29.762 0.076 0.000 1.373 75 H HN 0.357 nan 8.280 nan 0.000 0.497 76 T N 1.880 116.504 114.554 0.116 0.000 2.746 76 T HA -0.130 4.219 4.350 -0.000 0.000 0.267 76 T C 2.217 176.868 174.700 -0.082 0.000 1.039 76 T CA 1.098 63.198 62.100 0.000 0.000 1.142 76 T CB -0.458 68.422 68.868 0.020 0.000 0.866 76 T HN 0.080 nan 8.240 nan 0.000 0.444 77 L N 1.344 122.540 121.223 -0.046 0.000 2.017 77 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 77 L C 2.379 179.154 176.870 -0.157 0.000 1.073 77 L CA 1.600 56.385 54.840 -0.091 0.000 0.745 77 L CB -0.739 41.319 42.059 -0.001 0.000 0.894 77 L HN 0.091 nan 8.230 nan 0.000 0.432 78 V N 0.062 119.920 119.914 -0.093 0.000 2.453 78 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 78 V C 2.491 178.446 176.094 -0.233 0.000 1.048 78 V CA 1.786 64.020 62.300 -0.110 0.000 1.049 78 V CB -0.994 30.814 31.823 -0.026 0.000 0.672 78 V HN 0.599 nan 8.190 nan 0.000 0.457 79 N N 0.363 118.899 118.700 -0.273 0.000 2.120 79 N HA -0.205 4.534 4.740 -0.000 0.000 0.188 79 N C 1.867 177.211 175.510 -0.276 0.000 1.024 79 N CA 1.666 54.539 53.050 -0.295 0.000 0.852 79 N CB 0.081 38.415 38.487 -0.256 0.000 1.003 79 N HN 0.612 nan 8.380 nan 0.000 0.424 80 E N 0.250 120.238 120.200 -0.353 0.000 2.106 80 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 80 E C 1.995 178.249 176.600 -0.576 0.000 0.984 80 E CA 0.902 56.990 56.400 -0.519 0.000 0.806 80 E CB -0.072 29.123 29.700 -0.841 0.000 0.750 80 E HN 0.403 nan 8.360 nan 0.000 0.458 81 A N 1.168 123.687 122.820 -0.501 0.000 1.877 81 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 81 A C 2.549 180.077 177.584 -0.094 0.000 1.186 81 A CA 1.730 53.642 52.037 -0.207 0.000 0.620 81 A CB -0.863 18.096 19.000 -0.068 0.000 0.822 81 A HN 0.233 nan 8.150 nan 0.000 0.443 82 V N -2.256 117.583 119.914 -0.126 0.000 2.515 82 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 82 V C 2.008 178.055 176.094 -0.077 0.000 1.058 82 V CA 2.213 64.462 62.300 -0.086 0.000 1.064 82 V CB -0.855 30.899 31.823 -0.115 0.000 0.675 82 V HN 0.460 nan 8.190 nan 0.000 0.461 83 K N 0.931 121.265 120.400 -0.110 0.000 2.148 83 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 83 K C 2.379 178.961 176.600 -0.031 0.000 1.050 83 K CA 1.342 57.582 56.287 -0.078 0.000 0.942 83 K CB -0.414 32.026 32.500 -0.099 0.000 0.724 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 A N 1.052 123.866 122.820 -0.011 0.000 1.930 84 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 84 A C 2.011 179.625 177.584 0.049 0.000 1.175 84 A CA 1.102 53.181 52.037 0.070 0.000 0.627 84 A CB -0.454 18.669 19.000 0.206 0.000 0.815 84 A HN 0.156 nan 8.150 nan 0.000 0.443 85 L N -0.647 120.594 121.223 0.030 0.000 2.093 85 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 85 L C 2.789 179.664 176.870 0.009 0.000 1.085 85 L CA 1.243 56.097 54.840 0.023 0.000 0.755 85 L CB -0.323 41.748 42.059 0.020 0.000 0.904 85 L HN 0.300 nan 8.230 nan 0.000 0.435 86 S N -0.144 115.554 115.700 -0.003 0.000 2.382 86 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 86 S C 2.180 176.779 174.600 -0.003 0.000 1.027 86 S CA 1.202 59.397 58.200 -0.009 0.000 0.991 86 S CB -0.215 62.974 63.200 -0.020 0.000 0.823 86 S HN 0.502 nan 8.310 nan 0.000 0.469 87 A N 1.253 124.076 122.820 0.005 0.000 1.969 87 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 87 A C 2.277 179.868 177.584 0.011 0.000 1.169 87 A CA 1.561 53.604 52.037 0.010 0.000 0.635 87 A CB -0.837 18.177 19.000 0.022 0.000 0.810 87 A HN 0.507 nan 8.150 nan 0.000 0.445 88 A N -0.289 122.540 122.820 0.015 0.000 1.968 88 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 88 A C 2.065 179.651 177.584 0.003 0.000 1.169 88 A CA 1.566 53.611 52.037 0.013 0.000 0.638 88 A CB -0.322 18.689 19.000 0.020 0.000 0.812 88 A HN 0.529 nan 8.150 nan 0.000 0.446 89 K N -0.230 120.170 120.400 -0.001 0.000 2.026 89 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 89 K C 1.835 178.429 176.600 -0.011 0.000 1.048 89 K CA 1.206 57.488 56.287 -0.008 0.000 0.929 89 K CB -0.256 32.238 32.500 -0.010 0.000 0.713 89 K HN 0.402 nan 8.250 nan 0.000 0.439 90 A N 0.741 123.556 122.820 -0.008 0.000 2.276 90 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 90 A C 0.523 178.103 177.584 -0.006 0.000 1.230 90 A CA 0.209 52.241 52.037 -0.008 0.000 0.844 90 A CB 0.016 19.012 19.000 -0.007 0.000 0.860 90 A HN 0.141 nan 8.150 nan 0.000 0.486 91 S N -1.858 113.840 115.700 -0.004 0.000 2.564 91 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 91 S C 0.659 175.258 174.600 -0.002 0.000 1.124 91 S CA 0.314 58.513 58.200 -0.001 0.000 0.869 91 S CB 1.482 64.685 63.200 0.004 0.000 1.105 91 S HN 0.555 nan 8.310 nan 0.000 0.472 92 T N -0.683 113.871 114.554 0.001 0.000 3.054 92 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 92 T C 0.007 174.714 174.700 0.012 0.000 1.035 92 T CA -0.126 61.976 62.100 0.004 0.000 0.941 92 T CB -0.155 68.716 68.868 0.006 0.000 1.026 92 T HN 0.466 nan 8.240 nan 0.000 0.533 93 D N 2.795 123.202 120.400 0.010 0.000 2.336 93 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 93 D C -1.701 174.607 176.300 0.013 0.000 1.213 93 D CA -2.530 51.477 54.000 0.012 0.000 0.870 93 D CB 1.830 42.636 40.800 0.010 0.000 1.076 93 D HN 0.003 nan 8.370 nan 0.000 0.483 94 P HA -0.137 nan 4.420 nan 0.000 0.220 94 P C 0.897 178.203 177.300 0.010 0.000 1.144 94 P CA 1.177 64.286 63.100 0.015 0.000 0.800 94 P CB 0.202 31.912 31.700 0.016 0.000 0.772 95 A N -0.380 122.444 122.820 0.008 0.000 1.972 95 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 95 A C 2.225 179.812 177.584 0.005 0.000 1.169 95 A CA 2.352 54.390 52.037 0.003 0.000 0.635 95 A CB -1.853 17.148 19.000 0.001 0.000 0.810 95 A HN 0.354 nan 8.150 nan 0.000 0.446 96 T N -3.060 111.501 114.554 0.012 0.000 2.857 96 T HA 0.074 4.423 4.350 -0.000 0.000 0.266 96 T C 1.899 176.614 174.700 0.025 0.000 1.048 96 T CA 1.413 63.525 62.100 0.020 0.000 1.139 96 T CB -0.753 68.127 68.868 0.020 0.000 0.874 96 T HN 0.362 nan 8.240 nan 0.000 0.455 97 G N 0.960 109.772 108.800 0.019 0.000 2.418 97 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 97 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 97 G C 1.648 176.560 174.900 0.020 0.000 1.158 97 G CA 0.917 46.031 45.100 0.022 0.000 0.771 97 G HN 0.522 nan 8.290 nan 0.000 0.545 98 Q N 0.664 120.469 119.800 0.008 0.000 2.124 98 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 98 Q C 2.363 178.351 176.000 -0.021 0.000 0.977 98 Q CA 1.863 57.664 55.803 -0.005 0.000 0.850 98 Q CB -0.345 28.386 28.738 -0.012 0.000 0.901 98 Q HN 0.542 nan 8.270 nan 0.000 0.429 99 K N -0.857 119.531 120.400 -0.020 0.000 2.057 99 K HA -0.141 4.178 4.320 -0.000 0.000 0.207 99 K C 1.871 178.471 176.600 0.001 0.000 1.049 99 K CA 1.250 57.503 56.287 -0.056 0.000 0.931 99 K CB -0.306 32.190 32.500 -0.008 0.000 0.714 99 K HN 0.257 nan 8.250 nan 0.000 0.440 100 A N 1.324 124.193 122.820 0.082 0.000 1.877 100 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 100 A C 2.118 179.766 177.584 0.107 0.000 1.186 100 A CA 1.396 53.519 52.037 0.143 0.000 0.620 100 A CB -0.678 18.378 19.000 0.094 0.000 0.822 100 A HN 0.332 nan 8.150 nan 0.000 0.443 101 L N -0.463 120.790 121.223 0.049 0.000 2.131 101 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 101 L C 2.042 178.923 176.870 0.018 0.000 1.092 101 L CA 1.352 56.212 54.840 0.035 0.000 0.759 101 L CB -0.610 41.460 42.059 0.018 0.000 0.903 101 L HN 0.335 nan 8.230 nan 0.000 0.435 102 D N -0.807 119.571 120.400 -0.037 0.000 2.117 102 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 102 D C 2.081 178.340 176.300 -0.067 0.000 0.987 102 D CA 1.450 55.391 54.000 -0.098 0.000 0.829 102 D CB -0.189 40.478 40.800 -0.222 0.000 0.961 102 D HN 0.269 nan 8.370 nan 0.000 0.460 103 Y N 0.904 121.213 120.300 0.015 0.000 2.242 103 Y HA -0.014 4.535 4.550 -0.000 0.000 0.291 103 Y C 2.432 178.344 175.900 0.019 0.000 1.137 103 Y CA 0.265 58.374 58.100 0.015 0.000 1.181 103 Y CB -0.497 37.968 38.460 0.008 0.000 0.989 103 Y HN -0.031 nan 8.280 nan 0.000 0.527 104 I N -0.670 120.005 120.570 0.175 0.000 2.286 104 I HA -0.327 3.842 4.170 -0.000 0.000 0.248 104 I C 2.513 178.682 176.117 0.085 0.000 1.115 104 I CA 1.142 62.506 61.300 0.107 0.000 1.392 104 I CB -0.536 37.508 38.000 0.073 0.000 1.065 104 I HN 0.170 nan 8.210 nan 0.000 0.418 105 A N 0.166 123.031 122.820 0.075 0.000 1.933 105 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 105 A C 2.253 179.888 177.584 0.086 0.000 1.175 105 A CA 1.512 53.591 52.037 0.071 0.000 0.628 105 A CB -0.529 18.498 19.000 0.045 0.000 0.814 105 A HN 0.465 nan 8.150 nan 0.000 0.444 106 Q N -0.608 119.245 119.800 0.090 0.000 2.079 106 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 106 Q C 2.011 178.058 176.000 0.079 0.000 0.974 106 Q CA 1.473 57.330 55.803 0.091 0.000 0.840 106 Q CB -0.298 28.510 28.738 0.117 0.000 0.898 106 Q HN 0.751 nan 8.270 nan 0.000 0.430 107 I N 0.650 121.274 120.570 0.090 0.000 2.252 107 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 107 I C 1.966 178.150 176.117 0.113 0.000 1.102 107 I CA 1.295 62.647 61.300 0.086 0.000 1.385 107 I CB -0.215 37.850 38.000 0.109 0.000 1.064 107 I HN 0.207 nan 8.210 nan 0.000 0.414 108 D N 1.053 121.511 120.400 0.097 0.000 2.117 108 D HA -0.254 4.386 4.640 -0.000 0.000 0.197 108 D C 2.227 178.678 176.300 0.251 0.000 0.987 108 D CA 1.399 55.476 54.000 0.128 0.000 0.829 108 D CB 0.022 40.915 40.800 0.155 0.000 0.961 108 D HN 0.099 nan 8.370 nan 0.000 0.460 109 K N -0.028 120.491 120.400 0.199 0.000 2.026 109 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 109 K C 2.218 178.906 176.600 0.146 0.000 1.048 109 K CA 1.187 57.594 56.287 0.200 0.000 0.929 109 K CB -0.195 32.383 32.500 0.131 0.000 0.713 109 K HN 0.240 nan 8.250 nan 0.000 0.439 110 I N 0.524 121.113 120.570 0.030 0.000 2.226 110 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 110 I C 2.233 178.309 176.117 -0.069 0.000 1.100 110 I CA 1.039 62.230 61.300 -0.182 0.000 1.374 110 I CB -0.297 37.432 38.000 -0.452 0.000 1.057 110 I HN 0.186 nan 8.210 nan 0.000 0.413 111 F N 0.951 120.847 119.950 -0.090 0.000 2.065 111 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 111 F C 2.079 177.680 175.800 -0.331 0.000 1.112 111 F CA 1.782 59.632 58.000 -0.250 0.000 1.212 111 F CB -0.610 38.057 39.000 -0.555 0.000 0.975 111 F HN 0.009 nan 8.300 nan 0.000 0.476 112 W N 0.843 122.158 121.300 0.025 0.000 2.402 112 W HA -0.087 4.573 4.660 -0.000 0.000 0.286 112 W C 2.421 178.887 176.519 -0.089 0.000 1.221 112 W CA 1.131 58.428 57.345 -0.079 0.000 1.257 112 W CB -0.423 29.077 29.460 0.067 0.000 1.120 112 W HN 0.088 nan 8.180 nan 0.000 0.551 113 E N -0.353 119.937 120.200 0.149 0.000 2.077 113 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 113 E C 2.251 178.906 176.600 0.092 0.000 0.989 113 E CA 2.072 58.555 56.400 0.139 0.000 0.800 113 E CB -0.412 29.399 29.700 0.185 0.000 0.746 113 E HN 0.267 nan 8.360 nan 0.000 0.452 114 T N -0.603 113.951 114.554 0.000 0.000 2.962 114 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 114 T C 1.661 176.329 174.700 -0.054 0.000 1.088 114 T CA 0.633 62.737 62.100 0.007 0.000 1.127 114 T CB 0.071 68.866 68.868 -0.122 0.000 0.883 114 T HN -0.091 nan 8.240 nan 0.000 0.493 115 K N 1.095 121.391 120.400 -0.172 0.000 2.243 115 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 115 K C 2.286 178.907 176.600 0.035 0.000 1.051 115 K CA 0.781 56.991 56.287 -0.128 0.000 0.970 115 K CB -0.122 32.224 32.500 -0.256 0.000 0.755 115 K HN 0.531 nan 8.250 nan 0.000 0.465 116 K N 1.110 121.555 120.400 0.076 0.000 2.137 116 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 116 K C 0.996 177.635 176.600 0.065 0.000 1.052 116 K CA 0.445 56.783 56.287 0.085 0.000 0.961 116 K CB 0.062 32.622 32.500 0.100 0.000 0.741 116 K HN -0.015 nan 8.250 nan 0.000 0.452 117 A N 0.000 122.862 122.820 0.069 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.075 52.037 0.064 0.000 0.836 117 A CB 0.000 19.052 19.000 0.086 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486