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_G 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 0.000 175.316 175.328 -0.020 0.000 0.993 1 H CA 0.000 55.919 56.048 -0.214 0.000 1.023 1 H CB 0.000 29.675 29.762 -0.145 0.000 1.292 2 C N -0.174 118.901 119.300 -0.376 0.000 2.791 2 C HA 0.331 4.790 4.460 -0.000 0.000 0.270 2 C C 0.974 175.931 174.990 -0.055 0.000 1.257 2 C CA 0.468 59.365 59.018 -0.202 0.000 1.699 2 C CB -0.117 27.446 27.740 -0.295 0.000 1.904 2 C HN 0.531 nan 8.230 nan 0.000 0.603 3 D N -0.663 119.732 120.400 -0.009 0.000 3.077 3 D HA -0.175 4.465 4.640 -0.000 0.000 0.212 3 D C 0.715 177.027 176.300 0.020 0.000 1.125 3 D CA 0.972 55.001 54.000 0.048 0.000 0.970 3 D CB -1.330 39.510 40.800 0.067 0.000 1.110 3 D HN 0.523 nan 8.370 nan 0.000 0.419 4 L N 0.710 121.922 121.223 -0.019 0.000 2.012 4 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 4 L C -1.093 175.782 176.870 0.008 0.000 1.073 4 L CA 1.772 56.603 54.840 -0.015 0.000 0.748 4 L CB -1.411 40.625 42.059 -0.039 0.000 0.891 4 L HN 0.171 nan 8.230 nan 0.000 0.431 5 P HA 0.149 nan 4.420 nan 0.000 0.278 5 P C 0.332 177.620 177.300 -0.020 0.000 1.258 5 P CA 0.036 63.149 63.100 0.022 0.000 0.811 5 P CB 1.289 33.050 31.700 0.103 0.000 1.063 6 C N -2.778 116.468 119.300 -0.090 0.000 3.019 6 C HA 0.558 5.018 4.460 -0.000 0.000 0.295 6 C C 1.600 176.551 174.990 -0.066 0.000 1.256 6 C CA 0.475 59.431 59.018 -0.104 0.000 1.706 6 C CB -0.986 26.639 27.740 -0.191 0.000 2.153 6 C HN 0.790 nan 8.230 nan 0.000 0.618 7 G N 0.955 109.729 108.800 -0.045 0.000 2.179 7 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 7 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 7 G C -0.106 174.817 174.900 0.038 0.000 0.977 7 G CA 0.358 45.514 45.100 0.094 0.000 0.641 7 G HN 0.921 nan 8.290 nan 0.000 0.533 8 V N 1.002 120.799 119.914 -0.194 0.000 2.333 8 V HA 0.709 4.829 4.120 -0.000 0.000 0.274 8 V C -0.295 175.639 176.094 -0.267 0.000 1.028 8 V CA -0.591 61.652 62.300 -0.095 0.000 0.851 8 V CB 0.622 32.447 31.823 0.004 0.000 1.000 8 V HN 0.271 nan 8.190 nan 0.000 0.456 9 Y N 2.183 122.504 120.300 0.035 0.000 2.553 9 Y HA 0.743 5.293 4.550 -0.000 0.000 0.347 9 Y C -0.252 175.392 175.900 -0.427 0.000 1.019 9 Y CA -1.117 56.870 58.100 -0.189 0.000 1.032 9 Y CB 2.366 40.675 38.460 -0.252 0.000 1.284 9 Y HN 0.547 nan 8.280 nan 0.000 0.466 10 D N 1.553 121.629 120.400 -0.540 0.000 2.301 10 D HA 0.178 4.818 4.640 -0.000 0.000 0.187 10 D C -2.627 173.276 176.300 -0.661 0.000 1.264 10 D CA -1.298 52.281 54.000 -0.703 0.000 0.849 10 D CB 2.291 42.928 40.800 -0.272 0.000 1.828 10 D HN 0.129 nan 8.370 nan 0.000 0.526 11 P HA -0.053 nan 4.420 nan 0.000 0.224 11 P C 1.108 178.256 177.300 -0.253 0.000 1.142 11 P CA 1.111 63.927 63.100 -0.474 0.000 0.778 11 P CB 0.302 31.738 31.700 -0.439 0.000 0.764 12 A N -0.320 122.373 122.820 -0.213 0.000 1.978 12 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 12 A C 2.205 179.689 177.584 -0.166 0.000 1.170 12 A CA 1.500 53.466 52.037 -0.118 0.000 0.636 12 A CB -1.027 17.933 19.000 -0.066 0.000 0.810 12 A HN 0.228 nan 8.150 nan 0.000 0.448 13 Q N -0.695 118.928 119.800 -0.296 0.000 2.061 13 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 13 Q C 2.489 178.333 176.000 -0.260 0.000 0.984 13 Q CA 1.587 57.125 55.803 -0.442 0.000 0.846 13 Q CB -0.398 27.798 28.738 -0.903 0.000 0.902 13 Q HN 0.703 nan 8.270 nan 0.000 0.421 14 A N 1.213 123.944 122.820 -0.148 0.000 1.873 14 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 14 A C 2.055 179.660 177.584 0.034 0.000 1.186 14 A CA 1.415 53.486 52.037 0.057 0.000 0.616 14 A CB -0.550 18.477 19.000 0.045 0.000 0.823 14 A HN 0.232 nan 8.150 nan 0.000 0.442 15 R N -0.176 120.317 120.500 -0.012 0.000 2.083 15 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 15 R C 1.969 178.276 176.300 0.012 0.000 1.137 15 R CA 1.935 58.039 56.100 0.005 0.000 0.951 15 R CB -0.447 29.851 30.300 -0.003 0.000 0.851 15 R HN 0.567 nan 8.270 nan 0.000 0.434 16 I N 0.948 121.515 120.570 -0.004 0.000 2.208 16 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 16 I C 2.178 178.312 176.117 0.029 0.000 1.097 16 I CA 1.194 62.497 61.300 0.005 0.000 1.363 16 I CB -0.294 37.698 38.000 -0.014 0.000 1.051 16 I HN 0.224 nan 8.210 nan 0.000 0.413 17 E N 0.946 121.179 120.200 0.056 0.000 2.072 17 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 17 E C 2.343 178.974 176.600 0.053 0.000 0.985 17 E CA 1.381 57.824 56.400 0.072 0.000 0.801 17 E CB -0.332 29.443 29.700 0.125 0.000 0.750 17 E HN 0.479 nan 8.360 nan 0.000 0.452 18 A N 1.436 124.287 122.820 0.052 0.000 1.969 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 18 A C 1.994 179.599 177.584 0.034 0.000 1.169 18 A CA 1.296 53.359 52.037 0.043 0.000 0.635 18 A CB -0.374 18.655 19.000 0.048 0.000 0.810 18 A HN 0.201 nan 8.150 nan 0.000 0.445 19 E N -0.232 119.986 120.200 0.030 0.000 2.106 19 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 19 E C 2.198 178.814 176.600 0.026 0.000 0.984 19 E CA 1.130 57.545 56.400 0.025 0.000 0.806 19 E CB -0.135 29.577 29.700 0.020 0.000 0.750 19 E HN 0.563 nan 8.360 nan 0.000 0.458 20 S N 0.516 116.233 115.700 0.027 0.000 2.368 20 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 20 S C 2.218 176.833 174.600 0.024 0.000 1.030 20 S CA 0.709 58.925 58.200 0.027 0.000 0.999 20 S CB -0.133 63.082 63.200 0.026 0.000 0.844 20 S HN 0.060 nan 8.310 nan 0.000 0.459 21 V N 1.935 121.864 119.914 0.024 0.000 2.252 21 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 21 V C 2.412 178.519 176.094 0.022 0.000 1.056 21 V CA 2.123 64.435 62.300 0.019 0.000 1.022 21 V CB -0.522 31.314 31.823 0.022 0.000 0.641 21 V HN 0.448 nan 8.190 nan 0.000 0.445 22 K N -0.085 120.330 120.400 0.025 0.000 2.025 22 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 22 K C 2.188 178.806 176.600 0.030 0.000 1.049 22 K CA 1.467 57.770 56.287 0.025 0.000 0.933 22 K CB -0.384 32.130 32.500 0.023 0.000 0.714 22 K HN 0.419 nan 8.250 nan 0.000 0.438 23 A N 1.122 123.961 122.820 0.032 0.000 1.978 23 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 23 A C 2.033 179.650 177.584 0.055 0.000 1.170 23 A CA 1.442 53.503 52.037 0.040 0.000 0.636 23 A CB -0.570 18.452 19.000 0.037 0.000 0.810 23 A HN 0.369 nan 8.150 nan 0.000 0.448 24 I N -0.851 119.747 120.570 0.046 0.000 2.286 24 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 24 I C 2.726 178.880 176.117 0.060 0.000 1.104 24 I CA 1.316 62.646 61.300 0.051 0.000 1.397 24 I CB -0.440 37.564 38.000 0.008 0.000 1.072 24 I HN 0.426 nan 8.210 nan 0.000 0.417 25 Q N 0.617 120.442 119.800 0.042 0.000 2.124 25 Q HA -0.230 4.109 4.340 -0.000 0.000 0.202 25 Q C 2.060 178.096 176.000 0.061 0.000 0.977 25 Q CA 1.456 57.285 55.803 0.043 0.000 0.850 25 Q CB -0.126 28.629 28.738 0.029 0.000 0.901 25 Q HN 0.528 nan 8.270 nan 0.000 0.429 26 E N 0.859 121.094 120.200 0.057 0.000 2.077 26 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 26 E C 1.876 178.521 176.600 0.075 0.000 0.989 26 E CA 0.974 57.406 56.400 0.054 0.000 0.800 26 E CB 0.067 29.792 29.700 0.042 0.000 0.746 26 E HN 0.252 nan 8.360 nan 0.000 0.452 27 K N 0.169 120.638 120.400 0.116 0.000 2.097 27 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 27 K C 2.103 178.851 176.600 0.245 0.000 1.050 27 K CA 1.066 57.453 56.287 0.168 0.000 0.938 27 K CB -0.059 32.615 32.500 0.290 0.000 0.718 27 K HN 0.135 nan 8.250 nan 0.000 0.442 28 M N 0.381 120.140 119.600 0.264 0.000 2.279 28 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 28 M C 2.261 178.650 176.300 0.148 0.000 1.062 28 M CA 1.170 56.626 55.300 0.260 0.000 1.099 28 M CB -0.242 32.435 32.600 0.128 0.000 1.394 28 M HN 0.174 nan 8.290 nan 0.000 0.426 29 A N 0.128 123.006 122.820 0.096 0.000 2.067 29 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 29 A C 1.908 179.517 177.584 0.042 0.000 1.158 29 A CA 1.590 53.661 52.037 0.057 0.000 0.661 29 A CB -0.406 18.618 19.000 0.040 0.000 0.801 29 A HN 0.476 nan 8.150 nan 0.000 0.452 30 A N -0.991 121.851 122.820 0.036 0.000 2.594 30 A HA 0.427 4.747 4.320 -0.000 0.000 0.287 30 A C 0.102 177.662 177.584 -0.040 0.000 1.227 30 A CA -0.197 51.839 52.037 -0.002 0.000 0.952 30 A CB -0.075 18.916 19.000 -0.016 0.000 1.161 30 A HN 0.268 nan 8.150 nan 0.000 0.524 31 N N 0.191 118.882 118.700 -0.015 0.000 2.629 31 N HA 0.174 4.914 4.740 -0.000 0.000 0.277 31 N C -1.388 174.163 175.510 0.068 0.000 1.188 31 N CA -0.224 52.778 53.050 -0.081 0.000 0.835 31 N CB 1.464 39.699 38.487 -0.420 0.000 1.420 31 N HN -0.023 nan 8.380 nan 0.000 0.542 32 D N 0.822 121.252 120.400 0.049 0.000 2.328 32 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 32 D C -0.337 176.020 176.300 0.095 0.000 1.072 32 D CA 0.088 54.135 54.000 0.079 0.000 0.850 32 D CB -0.004 40.823 40.800 0.044 0.000 0.922 32 D HN 0.647 nan 8.370 nan 0.000 0.516 33 D N -0.025 120.442 120.400 0.111 0.000 2.493 33 D HA -0.098 4.542 4.640 -0.000 0.000 0.240 33 D C 1.436 177.833 176.300 0.160 0.000 1.142 33 D CA -0.198 53.883 54.000 0.135 0.000 0.872 33 D CB 0.739 41.629 40.800 0.149 0.000 1.173 33 D HN -0.125 nan 8.370 nan 0.000 0.467 34 L N 4.638 125.917 121.223 0.094 0.000 1.989 34 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 34 L C 1.630 178.460 176.870 -0.067 0.000 1.071 34 L CA 2.021 56.846 54.840 -0.025 0.000 0.749 34 L CB -0.892 41.084 42.059 -0.138 0.000 0.890 34 L HN 0.680 nan 8.230 nan 0.000 0.431 35 H N -1.988 117.124 119.070 0.071 0.000 2.387 35 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 35 H C 1.775 177.145 175.328 0.070 0.000 1.099 35 H CA 2.193 58.276 56.048 0.058 0.000 1.315 35 H CB -0.426 29.371 29.762 0.058 0.000 1.380 35 H HN 0.459 nan 8.280 nan 0.000 0.513 36 F N 1.418 121.429 119.950 0.102 0.000 2.186 36 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 36 F C 2.102 177.919 175.800 0.028 0.000 1.090 36 F CA 1.049 59.083 58.000 0.057 0.000 1.307 36 F CB 0.013 39.040 39.000 0.044 0.000 1.019 36 F HN 0.039 nan 8.300 nan 0.000 0.489 37 Q N 0.575 120.372 119.800 -0.004 0.000 2.079 37 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 37 Q C 2.506 178.412 176.000 -0.158 0.000 0.974 37 Q CA 1.912 57.658 55.803 -0.095 0.000 0.840 37 Q CB -0.490 28.255 28.738 0.012 0.000 0.898 37 Q HN 0.521 nan 8.270 nan 0.000 0.430 38 I N 0.395 120.895 120.570 -0.115 0.000 2.142 38 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 38 I C 2.538 178.580 176.117 -0.125 0.000 1.078 38 I CA 1.214 62.451 61.300 -0.104 0.000 1.343 38 I CB -0.258 37.691 38.000 -0.085 0.000 1.046 38 I HN 0.149 nan 8.210 nan 0.000 0.405 39 R N 0.794 121.206 120.500 -0.147 0.000 2.073 39 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 39 R C 2.450 178.607 176.300 -0.238 0.000 1.134 39 R CA 1.549 57.555 56.100 -0.158 0.000 0.952 39 R CB -0.565 29.656 30.300 -0.132 0.000 0.850 39 R HN 0.376 nan 8.270 nan 0.000 0.433 40 A N 0.490 123.052 122.820 -0.429 0.000 1.933 40 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 40 A C 2.158 179.618 177.584 -0.207 0.000 1.175 40 A CA 1.848 53.641 52.037 -0.406 0.000 0.628 40 A CB -0.681 17.929 19.000 -0.650 0.000 0.814 40 A HN 0.276 nan 8.150 nan 0.000 0.444 41 T N -0.470 113.983 114.554 -0.170 0.000 2.737 41 T HA -0.097 4.252 4.350 -0.000 0.000 0.265 41 T C 1.901 176.554 174.700 -0.078 0.000 1.038 41 T CA 1.525 63.565 62.100 -0.100 0.000 1.144 41 T CB -0.404 68.415 68.868 -0.081 0.000 0.866 41 T HN 0.149 nan 8.240 nan 0.000 0.434 42 V N 1.422 121.287 119.914 -0.082 0.000 2.295 42 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 42 V C 2.387 178.448 176.094 -0.054 0.000 1.049 42 V CA 1.527 63.791 62.300 -0.059 0.000 1.024 42 V CB -0.569 31.222 31.823 -0.053 0.000 0.648 42 V HN 0.474 nan 8.190 nan 0.000 0.447 43 I N -0.224 120.306 120.570 -0.067 0.000 2.315 43 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 43 I C 2.541 178.634 176.117 -0.040 0.000 1.117 43 I CA 1.679 62.948 61.300 -0.051 0.000 1.404 43 I CB -0.372 37.593 38.000 -0.059 0.000 1.071 43 I HN 0.284 nan 8.210 nan 0.000 0.419 44 K N 1.152 121.522 120.400 -0.050 0.000 2.097 44 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 44 K C 2.045 178.631 176.600 -0.023 0.000 1.049 44 K CA 1.646 57.914 56.287 -0.032 0.000 0.933 44 K CB 0.022 32.500 32.500 -0.036 0.000 0.717 44 K HN 0.069 nan 8.250 nan 0.000 0.442 45 E N 0.845 121.028 120.200 -0.029 0.000 2.085 45 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 45 E C 1.957 178.544 176.600 -0.021 0.000 0.994 45 E CA 1.793 58.178 56.400 -0.024 0.000 0.801 45 E CB 0.056 29.739 29.700 -0.029 0.000 0.743 45 E HN 0.409 nan 8.360 nan 0.000 0.453 46 Q N -0.635 119.151 119.800 -0.023 0.000 2.079 46 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 46 Q C 2.143 178.134 176.000 -0.015 0.000 0.974 46 Q CA 1.099 56.889 55.803 -0.022 0.000 0.840 46 Q CB -0.044 28.680 28.738 -0.022 0.000 0.898 46 Q HN 0.082 nan 8.270 nan 0.000 0.430 47 R N 0.687 121.183 120.500 -0.006 0.000 2.092 47 R HA -0.009 4.330 4.340 -0.000 0.000 0.231 47 R C 2.092 178.400 176.300 0.014 0.000 1.119 47 R CA 1.352 57.458 56.100 0.010 0.000 0.970 47 R CB -1.223 29.086 30.300 0.015 0.000 0.864 47 R HN 0.287 nan 8.270 nan 0.000 0.440 48 A N 1.202 124.026 122.820 0.006 0.000 1.930 48 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 48 A C 2.168 179.754 177.584 0.003 0.000 1.175 48 A CA 1.635 53.678 52.037 0.009 0.000 0.627 48 A CB -0.314 18.689 19.000 0.004 0.000 0.815 48 A HN 0.289 nan 8.150 nan 0.000 0.443 49 E N 0.320 120.515 120.200 -0.009 0.000 2.072 49 E HA -0.112 4.237 4.350 -0.000 0.000 0.191 49 E C 1.791 178.377 176.600 -0.024 0.000 0.985 49 E CA 1.213 57.603 56.400 -0.016 0.000 0.801 49 E CB -0.432 29.251 29.700 -0.028 0.000 0.750 49 E HN 0.590 nan 8.360 nan 0.000 0.452 50 L N -0.198 121.001 121.223 -0.041 0.000 2.056 50 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 50 L C 2.501 179.297 176.870 -0.123 0.000 1.078 50 L CA 1.084 55.861 54.840 -0.106 0.000 0.749 50 L CB -0.573 41.455 42.059 -0.051 0.000 0.901 50 L HN 0.224 nan 8.230 nan 0.000 0.433 51 A N 0.186 123.015 122.820 0.016 0.000 1.902 51 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 51 A C 2.310 179.925 177.584 0.050 0.000 1.181 51 A CA 1.745 53.833 52.037 0.085 0.000 0.623 51 A CB -0.344 18.699 19.000 0.073 0.000 0.818 51 A HN 0.321 nan 8.150 nan 0.000 0.443 52 K N -1.505 118.908 120.400 0.022 0.000 2.097 52 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 52 K C 2.076 178.691 176.600 0.025 0.000 1.049 52 K CA 1.541 57.838 56.287 0.017 0.000 0.933 52 K CB -0.325 32.178 32.500 0.005 0.000 0.717 52 K HN 0.746 nan 8.250 nan 0.000 0.442 53 H N 0.846 119.861 119.070 -0.091 0.000 2.293 53 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 53 H C 1.968 177.276 175.328 -0.033 0.000 1.082 53 H CA 1.874 57.863 56.048 -0.099 0.000 1.308 53 H CB -0.054 29.583 29.762 -0.209 0.000 1.375 53 H HN 0.243 nan 8.280 nan 0.000 0.495 54 H N 0.116 119.131 119.070 -0.091 0.000 2.352 54 H HA -0.112 4.443 4.556 -0.000 0.000 0.299 54 H C 2.644 177.920 175.328 -0.087 0.000 1.097 54 H CA 1.557 57.523 56.048 -0.135 0.000 1.311 54 H CB -0.447 29.281 29.762 -0.056 0.000 1.377 54 H HN 0.369 nan 8.280 nan 0.000 0.504 55 L N 0.434 121.709 121.223 0.087 0.000 2.093 55 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 55 L C 2.129 179.083 176.870 0.140 0.000 1.085 55 L CA 1.055 55.951 54.840 0.094 0.000 0.755 55 L CB -0.281 41.818 42.059 0.065 0.000 0.904 55 L HN 0.129 nan 8.230 nan 0.000 0.435 56 D N -0.255 120.196 120.400 0.083 0.000 2.144 56 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 56 D C 2.306 178.752 176.300 0.243 0.000 0.984 56 D CA 1.046 55.146 54.000 0.167 0.000 0.834 56 D CB -0.074 40.786 40.800 0.099 0.000 0.955 56 D HN 0.116 nan 8.370 nan 0.000 0.465 57 V N 0.997 120.960 119.914 0.082 0.000 2.427 57 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 57 V C 2.624 178.836 176.094 0.196 0.000 1.051 57 V CA 0.929 63.302 62.300 0.121 0.000 1.048 57 V CB -0.331 31.518 31.823 0.043 0.000 0.666 57 V HN 0.194 nan 8.190 nan 0.000 0.456 58 L N -1.534 119.790 121.223 0.168 0.000 2.017 58 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 58 L C 2.330 179.387 176.870 0.312 0.000 1.073 58 L CA 2.317 57.210 54.840 0.088 0.000 0.745 58 L CB -0.558 41.524 42.059 0.039 0.000 0.894 58 L HN 0.534 nan 8.230 nan 0.000 0.432 59 W N 0.946 122.439 121.300 0.320 0.000 2.358 59 W HA -0.252 4.408 4.660 -0.000 0.000 0.303 59 W C 2.906 179.668 176.519 0.404 0.000 1.208 59 W CA 2.032 59.662 57.345 0.475 0.000 1.274 59 W CB -0.149 29.504 29.460 0.321 0.000 1.138 59 W HN 0.252 nan 8.180 nan 0.000 0.515 60 S N -1.219 114.660 115.700 0.298 0.000 2.421 60 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 60 S C 1.293 175.915 174.600 0.036 0.000 1.035 60 S CA 1.317 59.543 58.200 0.044 0.000 0.953 60 S CB -0.396 62.922 63.200 0.198 0.000 0.810 60 S HN 0.158 nan 8.310 nan 0.000 0.497 61 D N -0.256 120.199 120.400 0.091 0.000 2.338 61 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 61 D C 1.556 177.786 176.300 -0.116 0.000 0.967 61 D CA 0.691 54.732 54.000 0.069 0.000 0.896 61 D CB -0.432 40.513 40.800 0.242 0.000 1.028 61 D HN 0.460 nan 8.370 nan 0.000 0.493 62 Y N 0.640 120.661 120.300 -0.465 0.000 2.177 62 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 62 Y C 0.173 175.815 175.900 -0.429 0.000 1.117 62 Y CA 0.453 58.067 58.100 -0.811 0.000 1.114 62 Y CB -0.238 37.472 38.460 -1.248 0.000 1.017 62 Y HN -0.282 nan 8.280 nan 0.000 0.505 63 F N 3.175 122.968 119.950 -0.261 0.000 2.538 63 F HA 0.199 4.725 4.527 -0.000 0.000 0.371 63 F C 0.364 175.984 175.800 -0.301 0.000 1.087 63 F CA -0.117 57.683 58.000 -0.334 0.000 1.250 63 F CB 0.264 38.980 39.000 -0.473 0.000 1.110 63 F HN -0.059 nan 8.300 nan 0.000 0.570 64 K N 4.217 124.537 120.400 -0.132 0.000 2.313 64 K HA 0.384 4.704 4.320 -0.000 0.000 0.235 64 K C -1.911 174.573 176.600 -0.193 0.000 1.035 64 K CA -1.919 54.234 56.287 -0.222 0.000 0.868 64 K CB 0.666 32.935 32.500 -0.385 0.000 1.232 64 K HN 0.063 nan 8.250 nan 0.000 0.459 65 P HA -0.126 nan 4.420 nan 0.000 0.216 65 P C -1.544 175.738 177.300 -0.030 0.000 1.154 65 P CA 1.791 64.950 63.100 0.099 0.000 0.865 65 P CB -0.597 31.122 31.700 0.033 0.000 0.789 66 P HA -0.172 nan 4.420 nan 0.000 0.218 66 P C 1.142 178.359 177.300 -0.138 0.000 1.148 66 P CA 1.530 64.510 63.100 -0.200 0.000 0.822 66 P CB -0.475 31.047 31.700 -0.296 0.000 0.784 67 H N -2.599 116.384 119.070 -0.146 0.000 2.333 67 H HA -0.026 4.530 4.556 -0.000 0.000 0.302 67 H C 1.572 176.794 175.328 -0.177 0.000 1.075 67 H CA 0.714 56.665 56.048 -0.161 0.000 1.348 67 H CB -0.607 28.970 29.762 -0.309 0.000 1.393 67 H HN 0.071 nan 8.280 nan 0.000 0.509 68 F N 1.073 121.053 119.950 0.050 0.000 2.269 68 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 68 F C 2.438 178.241 175.800 0.005 0.000 1.082 68 F CA 1.186 59.148 58.000 -0.063 0.000 1.360 68 F CB -0.189 38.724 39.000 -0.145 0.000 1.041 68 F HN 0.211 nan 8.300 nan 0.000 0.512 69 E N 0.269 120.553 120.200 0.140 0.000 2.046 69 E HA -0.113 4.236 4.350 -0.000 0.000 0.190 69 E C 2.110 178.700 176.600 -0.017 0.000 0.982 69 E CA 1.754 58.191 56.400 0.062 0.000 0.800 69 E CB -0.388 29.326 29.700 0.023 0.000 0.756 69 E HN 0.124 nan 8.360 nan 0.000 0.449 70 S N -0.933 114.719 115.700 -0.080 0.000 2.423 70 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 70 S C -0.191 174.079 174.600 -0.551 0.000 1.014 70 S CA 0.704 58.713 58.200 -0.318 0.000 0.965 70 S CB -0.195 62.769 63.200 -0.395 0.000 0.785 70 S HN 0.304 nan 8.310 nan 0.000 0.495 71 Y N 1.035 121.331 120.300 -0.007 0.000 2.748 71 Y HA 0.326 4.875 4.550 -0.000 0.000 0.359 71 Y C -2.006 173.907 175.900 0.021 0.000 1.030 71 Y CA -2.556 55.535 58.100 -0.015 0.000 1.169 71 Y CB 0.760 39.172 38.460 -0.080 0.000 1.127 71 Y HN 0.068 nan 8.280 nan 0.000 0.644 72 P HA -0.229 nan 4.420 nan 0.000 0.222 72 P C 0.837 178.226 177.300 0.149 0.000 1.142 72 P CA 1.543 64.724 63.100 0.134 0.000 0.788 72 P CB 0.492 32.243 31.700 0.085 0.000 0.767 73 E N -0.383 119.904 120.200 0.144 0.000 2.474 73 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 73 E C 1.752 178.418 176.600 0.111 0.000 1.039 73 E CA -0.147 56.327 56.400 0.123 0.000 0.881 73 E CB -0.779 28.986 29.700 0.109 0.000 0.970 73 E HN 0.114 nan 8.360 nan 0.000 0.486 74 L N 1.935 123.221 121.223 0.104 0.000 2.017 74 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 74 L C 2.297 179.236 176.870 0.115 0.000 1.073 74 L CA 1.882 56.734 54.840 0.019 0.000 0.745 74 L CB -0.833 41.144 42.059 -0.137 0.000 0.894 74 L HN 0.162 nan 8.230 nan 0.000 0.432 75 H N -0.882 118.341 119.070 0.255 0.000 2.289 75 H HA -0.151 4.405 4.556 -0.000 0.000 0.296 75 H C 2.096 177.441 175.328 0.028 0.000 1.091 75 H CA 2.146 58.318 56.048 0.206 0.000 1.274 75 H CB -0.752 29.080 29.762 0.116 0.000 1.364 75 H HN 0.366 nan 8.280 nan 0.000 0.490 76 T N 1.769 116.411 114.554 0.147 0.000 2.746 76 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 76 T C 2.246 176.914 174.700 -0.053 0.000 1.039 76 T CA 1.078 63.191 62.100 0.023 0.000 1.142 76 T CB -0.471 68.419 68.868 0.036 0.000 0.866 76 T HN 0.089 nan 8.240 nan 0.000 0.444 77 L N 1.353 122.567 121.223 -0.015 0.000 2.017 77 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 77 L C 2.409 179.203 176.870 -0.128 0.000 1.073 77 L CA 1.604 56.410 54.840 -0.058 0.000 0.745 77 L CB -0.730 41.341 42.059 0.021 0.000 0.894 77 L HN 0.075 nan 8.230 nan 0.000 0.432 78 V N 0.220 120.098 119.914 -0.060 0.000 2.358 78 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 78 V C 2.514 178.484 176.094 -0.207 0.000 1.047 78 V CA 1.975 64.228 62.300 -0.078 0.000 1.035 78 V CB -1.021 30.818 31.823 0.025 0.000 0.658 78 V HN 0.620 nan 8.190 nan 0.000 0.452 79 N N 0.262 118.815 118.700 -0.244 0.000 2.120 79 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 79 N C 1.867 177.217 175.510 -0.266 0.000 1.024 79 N CA 1.761 54.645 53.050 -0.277 0.000 0.852 79 N CB 0.042 38.387 38.487 -0.236 0.000 1.003 79 N HN 0.615 nan 8.380 nan 0.000 0.424 80 E N 0.167 120.167 120.200 -0.333 0.000 2.150 80 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 80 E C 1.954 178.189 176.600 -0.609 0.000 0.985 80 E CA 0.815 56.919 56.400 -0.494 0.000 0.814 80 E CB -0.045 29.223 29.700 -0.720 0.000 0.752 80 E HN 0.409 nan 8.360 nan 0.000 0.466 81 A N 1.084 123.590 122.820 -0.524 0.000 1.873 81 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 81 A C 2.539 180.052 177.584 -0.118 0.000 1.186 81 A CA 1.595 53.477 52.037 -0.260 0.000 0.616 81 A CB -0.819 18.128 19.000 -0.088 0.000 0.823 81 A HN 0.231 nan 8.150 nan 0.000 0.442 82 V N -2.075 117.757 119.914 -0.136 0.000 2.427 82 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 82 V C 1.992 178.035 176.094 -0.085 0.000 1.051 82 V CA 2.231 64.475 62.300 -0.094 0.000 1.048 82 V CB -0.903 30.849 31.823 -0.119 0.000 0.666 82 V HN 0.466 nan 8.190 nan 0.000 0.456 83 K N 1.004 121.334 120.400 -0.116 0.000 2.148 83 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 83 K C 2.362 178.938 176.600 -0.040 0.000 1.050 83 K CA 1.323 57.560 56.287 -0.083 0.000 0.942 83 K CB -0.408 32.032 32.500 -0.099 0.000 0.724 83 K HN 0.594 nan 8.250 nan 0.000 0.446 84 A N 1.025 123.827 122.820 -0.030 0.000 1.969 84 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 84 A C 2.000 179.610 177.584 0.044 0.000 1.169 84 A CA 1.045 53.115 52.037 0.054 0.000 0.635 84 A CB -0.380 18.726 19.000 0.177 0.000 0.810 84 A HN 0.146 nan 8.150 nan 0.000 0.445 85 L N -0.722 120.513 121.223 0.022 0.000 2.109 85 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 85 L C 2.733 179.607 176.870 0.006 0.000 1.086 85 L CA 1.175 56.026 54.840 0.019 0.000 0.760 85 L CB -0.269 41.798 42.059 0.014 0.000 0.910 85 L HN 0.287 nan 8.230 nan 0.000 0.437 86 S N -0.064 115.631 115.700 -0.007 0.000 2.402 86 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 86 S C 2.150 176.748 174.600 -0.004 0.000 1.021 86 S CA 1.143 59.336 58.200 -0.011 0.000 0.974 86 S CB -0.175 63.011 63.200 -0.023 0.000 0.800 86 S HN 0.492 nan 8.310 nan 0.000 0.484 87 A N 1.235 124.057 122.820 0.004 0.000 1.968 87 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 87 A C 2.267 179.859 177.584 0.012 0.000 1.169 87 A CA 1.396 53.438 52.037 0.010 0.000 0.638 87 A CB -0.775 18.238 19.000 0.021 0.000 0.812 87 A HN 0.493 nan 8.150 nan 0.000 0.446 88 A N -0.173 122.657 122.820 0.016 0.000 1.968 88 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 88 A C 2.054 179.641 177.584 0.006 0.000 1.169 88 A CA 1.517 53.563 52.037 0.016 0.000 0.638 88 A CB -0.318 18.695 19.000 0.022 0.000 0.812 88 A HN 0.511 nan 8.150 nan 0.000 0.446 89 K N -0.275 120.126 120.400 0.001 0.000 2.057 89 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 89 K C 1.793 178.388 176.600 -0.009 0.000 1.049 89 K CA 1.182 57.465 56.287 -0.007 0.000 0.931 89 K CB -0.226 32.268 32.500 -0.010 0.000 0.714 89 K HN 0.412 nan 8.250 nan 0.000 0.440 90 A N 0.702 123.519 122.820 -0.005 0.000 2.278 90 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 90 A C 0.493 178.075 177.584 -0.002 0.000 1.213 90 A CA 0.099 52.132 52.037 -0.006 0.000 0.840 90 A CB 0.115 19.112 19.000 -0.005 0.000 0.866 90 A HN 0.132 nan 8.150 nan 0.000 0.489 91 S N -1.778 113.922 115.700 0.000 0.000 2.564 91 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 91 S C 0.711 175.314 174.600 0.005 0.000 1.124 91 S CA 0.332 58.534 58.200 0.004 0.000 0.869 91 S CB 1.428 64.633 63.200 0.008 0.000 1.105 91 S HN 0.536 nan 8.310 nan 0.000 0.472 92 T N -0.654 113.905 114.554 0.008 0.000 3.069 92 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 92 T C 0.175 174.887 174.700 0.020 0.000 1.053 92 T CA -0.076 62.032 62.100 0.014 0.000 0.964 92 T CB -0.197 68.682 68.868 0.018 0.000 1.005 92 T HN 0.495 nan 8.240 nan 0.000 0.532 93 D N 2.877 123.286 120.400 0.017 0.000 2.343 93 D HA 0.205 4.845 4.640 -0.000 0.000 0.255 93 D C -1.710 174.601 176.300 0.018 0.000 1.187 93 D CA -2.314 51.696 54.000 0.017 0.000 0.875 93 D CB 1.868 42.676 40.800 0.014 0.000 1.136 93 D HN 0.018 nan 8.370 nan 0.000 0.469 94 P HA -0.114 nan 4.420 nan 0.000 0.221 94 P C 0.901 178.209 177.300 0.014 0.000 1.145 94 P CA 1.144 64.255 63.100 0.019 0.000 0.795 94 P CB 0.230 31.942 31.700 0.019 0.000 0.775 95 A N -0.141 122.686 122.820 0.012 0.000 1.908 95 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 95 A C 2.300 179.891 177.584 0.011 0.000 1.181 95 A CA 2.657 54.698 52.037 0.007 0.000 0.627 95 A CB -1.994 17.009 19.000 0.006 0.000 0.818 95 A HN 0.349 nan 8.150 nan 0.000 0.445 96 T N -2.633 111.931 114.554 0.017 0.000 2.746 96 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 96 T C 1.920 176.639 174.700 0.031 0.000 1.039 96 T CA 1.670 63.786 62.100 0.026 0.000 1.142 96 T CB -1.014 67.869 68.868 0.025 0.000 0.866 96 T HN 0.440 nan 8.240 nan 0.000 0.444 97 G N 0.842 109.657 108.800 0.025 0.000 2.422 97 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 97 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 97 G C 1.647 176.562 174.900 0.026 0.000 1.146 97 G CA 0.966 46.083 45.100 0.028 0.000 0.769 97 G HN 0.553 nan 8.290 nan 0.000 0.547 98 Q N 0.561 120.369 119.800 0.014 0.000 2.119 98 Q HA 0.018 4.357 4.340 -0.000 0.000 0.201 98 Q C 2.354 178.346 176.000 -0.013 0.000 0.972 98 Q CA 1.680 57.484 55.803 0.001 0.000 0.847 98 Q CB -0.296 28.438 28.738 -0.007 0.000 0.903 98 Q HN 0.536 nan 8.270 nan 0.000 0.433 99 K N -0.825 119.570 120.400 -0.010 0.000 2.057 99 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 99 K C 1.842 178.460 176.600 0.030 0.000 1.049 99 K CA 1.201 57.464 56.287 -0.041 0.000 0.931 99 K CB -0.262 32.242 32.500 0.007 0.000 0.714 99 K HN 0.252 nan 8.250 nan 0.000 0.440 100 A N 1.290 124.173 122.820 0.105 0.000 1.902 100 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 100 A C 2.104 179.763 177.584 0.124 0.000 1.181 100 A CA 1.201 53.337 52.037 0.165 0.000 0.623 100 A CB -0.575 18.487 19.000 0.103 0.000 0.818 100 A HN 0.321 nan 8.150 nan 0.000 0.443 101 L N -0.471 120.789 121.223 0.061 0.000 2.083 101 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 101 L C 2.062 178.949 176.870 0.028 0.000 1.083 101 L CA 1.409 56.275 54.840 0.043 0.000 0.752 101 L CB -0.588 41.485 42.059 0.023 0.000 0.899 101 L HN 0.337 nan 8.230 nan 0.000 0.433 102 D N -0.840 119.546 120.400 -0.024 0.000 2.117 102 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 102 D C 2.073 178.342 176.300 -0.052 0.000 0.987 102 D CA 1.404 55.356 54.000 -0.081 0.000 0.829 102 D CB -0.204 40.483 40.800 -0.188 0.000 0.961 102 D HN 0.257 nan 8.370 nan 0.000 0.460 103 Y N 1.035 121.345 120.300 0.016 0.000 2.181 103 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 103 Y C 2.464 178.376 175.900 0.021 0.000 1.146 103 Y CA 0.361 58.471 58.100 0.017 0.000 1.164 103 Y CB -0.529 37.938 38.460 0.012 0.000 0.982 103 Y HN -0.026 nan 8.280 nan 0.000 0.515 104 I N -0.710 119.970 120.570 0.184 0.000 2.286 104 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 104 I C 2.514 178.684 176.117 0.088 0.000 1.115 104 I CA 1.151 62.518 61.300 0.111 0.000 1.392 104 I CB -0.570 37.476 38.000 0.077 0.000 1.065 104 I HN 0.174 nan 8.210 nan 0.000 0.418 105 A N 0.224 123.090 122.820 0.077 0.000 1.933 105 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 105 A C 2.254 179.887 177.584 0.082 0.000 1.175 105 A CA 1.487 53.566 52.037 0.069 0.000 0.628 105 A CB -0.505 18.521 19.000 0.043 0.000 0.814 105 A HN 0.482 nan 8.150 nan 0.000 0.444 106 Q N -0.619 119.233 119.800 0.086 0.000 2.079 106 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 106 Q C 2.035 178.079 176.000 0.074 0.000 0.974 106 Q CA 1.374 57.227 55.803 0.083 0.000 0.840 106 Q CB -0.285 28.517 28.738 0.106 0.000 0.898 106 Q HN 0.737 nan 8.270 nan 0.000 0.430 107 I N 0.937 121.562 120.570 0.091 0.000 2.226 107 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 107 I C 2.037 178.227 176.117 0.122 0.000 1.100 107 I CA 1.349 62.705 61.300 0.094 0.000 1.374 107 I CB -0.247 37.823 38.000 0.118 0.000 1.057 107 I HN 0.207 nan 8.210 nan 0.000 0.413 108 D N 1.063 121.525 120.400 0.102 0.000 2.149 108 D HA -0.264 4.376 4.640 -0.000 0.000 0.198 108 D C 2.192 178.635 176.300 0.239 0.000 0.990 108 D CA 1.483 55.561 54.000 0.129 0.000 0.839 108 D CB 0.022 40.909 40.800 0.145 0.000 0.948 108 D HN 0.132 nan 8.370 nan 0.000 0.460 109 K N -0.020 120.488 120.400 0.180 0.000 2.002 109 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 109 K C 2.228 178.887 176.600 0.099 0.000 1.048 109 K CA 1.229 57.619 56.287 0.171 0.000 0.930 109 K CB -0.184 32.380 32.500 0.106 0.000 0.714 109 K HN 0.223 nan 8.250 nan 0.000 0.438 110 I N 0.712 121.272 120.570 -0.016 0.000 2.361 110 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 110 I C 2.231 178.279 176.117 -0.114 0.000 1.133 110 I CA 0.910 62.062 61.300 -0.248 0.000 1.413 110 I CB -0.323 37.387 38.000 -0.482 0.000 1.073 110 I HN 0.198 nan 8.210 nan 0.000 0.424 111 F N 1.104 120.991 119.950 -0.105 0.000 2.075 111 F HA -0.235 4.291 4.527 -0.000 0.000 0.297 111 F C 2.098 177.679 175.800 -0.365 0.000 1.113 111 F CA 1.629 59.467 58.000 -0.269 0.000 1.218 111 F CB -0.601 38.076 39.000 -0.539 0.000 0.984 111 F HN -0.029 nan 8.300 nan 0.000 0.472 112 W N 0.947 122.201 121.300 -0.076 0.000 2.425 112 W HA -0.085 4.575 4.660 0.000 0.000 0.277 112 W C 2.378 178.807 176.519 -0.150 0.000 1.231 112 W CA 1.114 58.365 57.345 -0.156 0.000 1.248 112 W CB -0.377 29.095 29.460 0.021 0.000 1.117 112 W HN 0.100 nan 8.180 nan 0.000 0.568 113 E N -0.445 119.805 120.200 0.083 0.000 2.072 113 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 113 E C 2.241 178.861 176.600 0.033 0.000 0.985 113 E CA 1.923 58.374 56.400 0.085 0.000 0.801 113 E CB -0.375 29.398 29.700 0.122 0.000 0.750 113 E HN 0.259 nan 8.360 nan 0.000 0.452 114 T N -0.530 113.971 114.554 -0.088 0.000 3.007 114 T HA -0.034 4.316 4.350 -0.000 0.000 0.270 114 T C 1.601 176.228 174.700 -0.122 0.000 1.107 114 T CA 0.534 62.566 62.100 -0.113 0.000 1.118 114 T CB 0.064 68.712 68.868 -0.366 0.000 0.889 114 T HN -0.105 nan 8.240 nan 0.000 0.506 115 K N 1.251 121.533 120.400 -0.197 0.000 2.296 115 K HA 0.167 4.487 4.320 -0.000 0.000 0.200 115 K C 0.743 177.358 176.600 0.024 0.000 1.048 115 K CA 0.484 56.702 56.287 -0.116 0.000 0.966 115 K CB 0.035 32.459 32.500 -0.126 0.000 0.754 115 K HN 0.518 nan 8.250 nan 0.000 0.466 116 K N 1.056 121.484 120.400 0.046 0.000 2.270 116 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 116 K C 0.229 176.859 176.600 0.050 0.000 1.023 116 K CA -0.340 55.983 56.287 0.061 0.000 0.955 116 K CB 1.176 33.718 32.500 0.069 0.000 0.975 116 K HN -0.033 nan 8.250 nan 0.000 0.471 117 A N 0.000 122.846 122.820 0.044 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.058 52.037 0.036 0.000 0.836 117 A CB 0.000 19.017 19.000 0.029 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486