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_C 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 0.000 175.278 175.328 -0.084 0.000 0.993 1 H CA 0.000 55.790 56.048 -0.430 0.000 1.023 1 H CB 0.000 29.604 29.762 -0.264 0.000 1.292 2 C N -0.542 118.596 119.300 -0.271 0.000 2.906 2 C HA 0.410 4.870 4.460 0.001 0.000 0.274 2 C C 0.821 175.778 174.990 -0.055 0.000 1.257 2 C CA 0.420 59.307 59.018 -0.217 0.000 1.695 2 C CB -0.014 27.582 27.740 -0.241 0.000 1.958 2 C HN 0.495 nan 8.230 nan 0.000 0.619 3 D N -0.590 119.812 120.400 0.003 0.000 3.068 3 D HA -0.158 4.483 4.640 0.001 0.000 0.218 3 D C 0.567 176.886 176.300 0.033 0.000 1.145 3 D CA 0.904 54.933 54.000 0.049 0.000 0.896 3 D CB -1.368 39.463 40.800 0.052 0.000 1.105 3 D HN 0.531 nan 8.370 nan 0.000 0.423 4 L N 0.583 121.816 121.223 0.017 0.000 2.027 4 L HA 0.179 4.520 4.340 0.001 0.000 0.206 4 L C -1.071 175.817 176.870 0.029 0.000 1.074 4 L CA 1.343 56.193 54.840 0.017 0.000 0.745 4 L CB -1.121 40.943 42.059 0.008 0.000 0.898 4 L HN 0.133 nan 8.230 nan 0.000 0.433 5 P HA 0.157 nan 4.420 nan 0.000 0.279 5 P C 0.401 177.722 177.300 0.035 0.000 1.252 5 P CA -0.109 63.025 63.100 0.056 0.000 0.811 5 P CB 1.277 33.041 31.700 0.106 0.000 1.035 6 C N -2.036 117.269 119.300 0.007 0.000 2.791 6 C HA 0.539 5.000 4.460 0.001 0.000 0.288 6 C C 1.567 176.562 174.990 0.009 0.000 1.271 6 C CA 0.493 59.513 59.018 0.004 0.000 1.726 6 C CB -1.080 26.663 27.740 0.006 0.000 2.145 6 C HN 0.815 nan 8.230 nan 0.000 0.572 7 G N 0.790 109.600 108.800 0.016 0.000 2.143 7 G HA2 -0.175 3.785 3.960 0.001 0.000 0.249 7 G HA3 -0.175 3.785 3.960 0.001 0.000 0.249 7 G C -0.149 174.792 174.900 0.069 0.000 0.981 7 G CA 0.344 45.509 45.100 0.109 0.000 0.665 7 G HN 0.943 nan 8.290 nan 0.000 0.528 8 V N 0.719 120.544 119.914 -0.147 0.000 2.357 8 V HA 0.759 4.880 4.120 0.001 0.000 0.284 8 V C -0.401 175.395 176.094 -0.498 0.000 1.018 8 V CA -0.695 61.486 62.300 -0.199 0.000 0.841 8 V CB 0.966 32.671 31.823 -0.197 0.000 0.991 8 V HN 0.289 nan 8.190 nan 0.000 0.437 9 Y N 2.121 122.311 120.300 -0.184 0.000 2.588 9 Y HA 0.720 5.271 4.550 0.002 0.000 0.343 9 Y C -0.422 175.207 175.900 -0.453 0.000 1.065 9 Y CA -1.059 56.852 58.100 -0.316 0.000 1.038 9 Y CB 2.372 40.677 38.460 -0.258 0.000 1.297 9 Y HN 0.520 nan 8.280 nan 0.000 0.467 10 D N 1.377 121.498 120.400 -0.467 0.000 2.614 10 D HA 0.235 4.876 4.640 0.001 0.000 0.203 10 D C -2.560 173.376 176.300 -0.607 0.000 1.312 10 D CA -1.659 51.973 54.000 -0.614 0.000 0.889 10 D CB 2.560 43.224 40.800 -0.228 0.000 1.615 10 D HN 0.114 nan 8.370 nan 0.000 0.567 11 P HA -0.044 nan 4.420 nan 0.000 0.226 11 P C 1.079 178.238 177.300 -0.235 0.000 1.146 11 P CA 0.878 63.690 63.100 -0.481 0.000 0.773 11 P CB 0.271 31.694 31.700 -0.462 0.000 0.772 12 A N -0.259 122.448 122.820 -0.188 0.000 1.978 12 A HA -0.278 4.043 4.320 0.001 0.000 0.220 12 A C 2.209 179.711 177.584 -0.137 0.000 1.170 12 A CA 1.501 53.480 52.037 -0.098 0.000 0.636 12 A CB -1.000 17.970 19.000 -0.050 0.000 0.810 12 A HN 0.240 nan 8.150 nan 0.000 0.448 13 Q N -0.730 118.924 119.800 -0.244 0.000 2.020 13 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 13 Q C 2.511 178.339 176.000 -0.286 0.000 0.982 13 Q CA 1.478 57.038 55.803 -0.405 0.000 0.838 13 Q CB -0.388 27.890 28.738 -0.767 0.000 0.899 13 Q HN 0.688 nan 8.270 nan 0.000 0.423 14 A N 1.280 124.012 122.820 -0.145 0.000 1.902 14 A HA -0.214 4.107 4.320 0.001 0.000 0.217 14 A C 2.057 179.670 177.584 0.049 0.000 1.181 14 A CA 1.514 53.597 52.037 0.077 0.000 0.623 14 A CB -0.528 18.523 19.000 0.085 0.000 0.818 14 A HN 0.232 nan 8.150 nan 0.000 0.443 15 R N -0.224 120.275 120.500 -0.002 0.000 2.083 15 R HA -0.111 4.230 4.340 0.001 0.000 0.237 15 R C 1.935 178.247 176.300 0.020 0.000 1.137 15 R CA 1.895 58.003 56.100 0.014 0.000 0.951 15 R CB -0.445 29.858 30.300 0.004 0.000 0.851 15 R HN 0.555 nan 8.270 nan 0.000 0.434 16 I N 0.982 121.554 120.570 0.005 0.000 2.208 16 I HA -0.257 3.914 4.170 0.001 0.000 0.245 16 I C 2.183 178.323 176.117 0.039 0.000 1.097 16 I CA 1.169 62.478 61.300 0.015 0.000 1.363 16 I CB -0.295 37.704 38.000 -0.001 0.000 1.051 16 I HN 0.207 nan 8.210 nan 0.000 0.413 17 E N 1.043 121.282 120.200 0.065 0.000 2.072 17 E HA -0.161 4.190 4.350 0.001 0.000 0.191 17 E C 2.387 179.027 176.600 0.067 0.000 0.985 17 E CA 1.452 57.903 56.400 0.086 0.000 0.801 17 E CB -0.375 29.416 29.700 0.151 0.000 0.750 17 E HN 0.501 nan 8.360 nan 0.000 0.452 18 A N 1.352 124.212 122.820 0.066 0.000 2.019 18 A HA -0.200 4.121 4.320 0.001 0.000 0.219 18 A C 2.005 179.614 177.584 0.043 0.000 1.164 18 A CA 1.436 53.506 52.037 0.055 0.000 0.644 18 A CB -0.404 18.632 19.000 0.059 0.000 0.805 18 A HN 0.210 nan 8.150 nan 0.000 0.449 19 E N -0.308 119.915 120.200 0.038 0.000 2.106 19 E HA -0.086 4.264 4.350 0.001 0.000 0.192 19 E C 2.196 178.815 176.600 0.032 0.000 0.984 19 E CA 1.131 57.549 56.400 0.031 0.000 0.806 19 E CB -0.082 29.633 29.700 0.025 0.000 0.750 19 E HN 0.574 nan 8.360 nan 0.000 0.458 20 S N 0.322 116.042 115.700 0.035 0.000 2.383 20 S HA -0.110 4.361 4.470 0.001 0.000 0.227 20 S C 2.162 176.781 174.600 0.030 0.000 1.026 20 S CA 0.604 58.824 58.200 0.033 0.000 0.981 20 S CB -0.047 63.174 63.200 0.034 0.000 0.818 20 S HN 0.057 nan 8.310 nan 0.000 0.472 21 V N 2.041 121.974 119.914 0.031 0.000 2.287 21 V HA -0.221 3.899 4.120 0.001 0.000 0.248 21 V C 2.435 178.545 176.094 0.026 0.000 1.053 21 V CA 1.889 64.204 62.300 0.025 0.000 1.027 21 V CB -0.492 31.348 31.823 0.029 0.000 0.646 21 V HN 0.441 nan 8.190 nan 0.000 0.447 22 K N -0.025 120.393 120.400 0.029 0.000 2.057 22 K HA -0.141 4.180 4.320 0.001 0.000 0.206 22 K C 2.208 178.827 176.600 0.032 0.000 1.050 22 K CA 1.417 57.720 56.287 0.028 0.000 0.935 22 K CB -0.315 32.200 32.500 0.025 0.000 0.715 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 A N 1.309 124.149 122.820 0.034 0.000 1.940 23 A HA -0.147 4.174 4.320 0.001 0.000 0.219 23 A C 2.044 179.661 177.584 0.055 0.000 1.176 23 A CA 1.428 53.489 52.037 0.041 0.000 0.631 23 A CB -0.528 18.495 19.000 0.039 0.000 0.814 23 A HN 0.343 nan 8.150 nan 0.000 0.446 24 I N -0.697 119.901 120.570 0.047 0.000 2.252 24 I HA -0.300 3.871 4.170 0.001 0.000 0.245 24 I C 2.766 178.915 176.117 0.054 0.000 1.102 24 I CA 1.450 62.779 61.300 0.049 0.000 1.385 24 I CB -0.437 37.569 38.000 0.009 0.000 1.064 24 I HN 0.427 nan 8.210 nan 0.000 0.414 25 Q N 0.522 120.345 119.800 0.038 0.000 2.135 25 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 25 Q C 2.083 178.118 176.000 0.057 0.000 0.981 25 Q CA 1.572 57.398 55.803 0.039 0.000 0.856 25 Q CB -0.150 28.604 28.738 0.027 0.000 0.902 25 Q HN 0.551 nan 8.270 nan 0.000 0.425 26 E N 0.857 121.091 120.200 0.056 0.000 2.077 26 E HA -0.178 4.172 4.350 0.001 0.000 0.193 26 E C 1.856 178.503 176.600 0.080 0.000 0.989 26 E CA 0.986 57.419 56.400 0.055 0.000 0.800 26 E CB 0.030 29.756 29.700 0.043 0.000 0.746 26 E HN 0.237 nan 8.360 nan 0.000 0.452 27 K N 0.184 120.655 120.400 0.118 0.000 2.211 27 K HA -0.035 4.285 4.320 0.001 0.000 0.203 27 K C 2.015 178.785 176.600 0.283 0.000 1.050 27 K CA 0.908 57.301 56.287 0.177 0.000 0.945 27 K CB -0.004 32.658 32.500 0.270 0.000 0.732 27 K HN 0.118 nan 8.250 nan 0.000 0.451 28 M N 0.034 119.788 119.600 0.257 0.000 2.374 28 M HA -0.087 4.393 4.480 0.001 0.000 0.264 28 M C 2.104 178.507 176.300 0.172 0.000 1.067 28 M CA 1.095 56.555 55.300 0.268 0.000 1.103 28 M CB -0.063 32.602 32.600 0.109 0.000 1.402 28 M HN 0.169 nan 8.290 nan 0.000 0.444 29 A N -0.188 122.698 122.820 0.109 0.000 2.119 29 A HA 0.247 4.567 4.320 0.001 0.000 0.216 29 A C 2.072 179.685 177.584 0.048 0.000 1.152 29 A CA 1.280 53.356 52.037 0.066 0.000 0.708 29 A CB -0.409 18.618 19.000 0.045 0.000 0.805 29 A HN 0.452 nan 8.150 nan 0.000 0.460 30 A N -1.017 121.830 122.820 0.045 0.000 2.348 30 A HA 0.291 4.611 4.320 0.001 0.000 0.224 30 A C 0.493 178.047 177.584 -0.049 0.000 1.227 30 A CA 0.157 52.191 52.037 -0.006 0.000 0.885 30 A CB -0.024 18.962 19.000 -0.024 0.000 0.933 30 A HN 0.337 nan 8.150 nan 0.000 0.506 31 N N 0.547 119.235 118.700 -0.021 0.000 2.571 31 N HA 0.138 4.878 4.740 0.001 0.000 0.286 31 N C -1.080 174.487 175.510 0.095 0.000 1.138 31 N CA -0.197 52.810 53.050 -0.072 0.000 0.859 31 N CB 1.489 39.712 38.487 -0.440 0.000 1.414 31 N HN 0.169 nan 8.380 nan 0.000 0.529 32 D N 1.109 121.548 120.400 0.065 0.000 2.328 32 D HA 0.004 4.645 4.640 0.001 0.000 0.226 32 D C -0.026 176.332 176.300 0.098 0.000 1.066 32 D CA -0.199 53.853 54.000 0.086 0.000 0.861 32 D CB -0.240 40.588 40.800 0.048 0.000 0.912 32 D HN 0.570 nan 8.370 nan 0.000 0.521 33 D N 0.084 120.556 120.400 0.119 0.000 2.493 33 D HA -0.073 4.568 4.640 0.001 0.000 0.240 33 D C 1.384 177.774 176.300 0.150 0.000 1.142 33 D CA -0.388 53.692 54.000 0.134 0.000 0.872 33 D CB 0.721 41.609 40.800 0.147 0.000 1.173 33 D HN -0.035 nan 8.370 nan 0.000 0.467 34 L N 4.578 125.849 121.223 0.080 0.000 2.012 34 L HA -0.192 4.148 4.340 0.001 0.000 0.210 34 L C 1.586 178.391 176.870 -0.107 0.000 1.073 34 L CA 2.033 56.847 54.840 -0.043 0.000 0.748 34 L CB -0.846 41.129 42.059 -0.141 0.000 0.891 34 L HN 0.679 nan 8.230 nan 0.000 0.431 35 H N -2.027 117.086 119.070 0.071 0.000 2.387 35 H HA -0.161 4.396 4.556 0.001 0.000 0.299 35 H C 1.780 177.151 175.328 0.072 0.000 1.090 35 H CA 2.242 58.325 56.048 0.060 0.000 1.332 35 H CB -0.370 29.429 29.762 0.063 0.000 1.386 35 H HN 0.450 nan 8.280 nan 0.000 0.516 36 F N 1.513 121.524 119.950 0.101 0.000 2.146 36 F HA -0.197 4.330 4.527 0.000 0.000 0.298 36 F C 2.132 177.947 175.800 0.025 0.000 1.096 36 F CA 1.169 59.202 58.000 0.056 0.000 1.275 36 F CB -0.065 38.961 39.000 0.043 0.000 1.008 36 F HN 0.049 nan 8.300 nan 0.000 0.480 37 Q N 0.499 120.281 119.800 -0.030 0.000 2.124 37 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 37 Q C 2.489 178.386 176.000 -0.172 0.000 0.977 37 Q CA 1.879 57.611 55.803 -0.120 0.000 0.850 37 Q CB -0.459 28.276 28.738 -0.003 0.000 0.901 37 Q HN 0.532 nan 8.270 nan 0.000 0.429 38 I N 0.176 120.665 120.570 -0.134 0.000 2.202 38 I HA -0.269 3.902 4.170 0.001 0.000 0.242 38 I C 2.492 178.530 176.117 -0.132 0.000 1.091 38 I CA 1.037 62.267 61.300 -0.117 0.000 1.368 38 I CB -0.196 37.745 38.000 -0.099 0.000 1.058 38 I HN 0.127 nan 8.210 nan 0.000 0.410 39 R N 0.811 121.220 120.500 -0.151 0.000 2.081 39 R HA -0.138 4.202 4.340 0.001 0.000 0.235 39 R C 2.449 178.609 176.300 -0.233 0.000 1.131 39 R CA 1.514 57.522 56.100 -0.154 0.000 0.960 39 R CB -0.579 29.650 30.300 -0.119 0.000 0.856 39 R HN 0.364 nan 8.270 nan 0.000 0.436 40 A N 0.605 123.170 122.820 -0.425 0.000 1.908 40 A HA -0.164 4.157 4.320 0.001 0.000 0.218 40 A C 2.194 179.655 177.584 -0.205 0.000 1.181 40 A CA 1.992 53.787 52.037 -0.402 0.000 0.627 40 A CB -0.814 17.808 19.000 -0.629 0.000 0.818 40 A HN 0.287 nan 8.150 nan 0.000 0.445 41 T N -0.460 113.990 114.554 -0.172 0.000 2.737 41 T HA -0.106 4.245 4.350 0.001 0.000 0.265 41 T C 1.892 176.545 174.700 -0.078 0.000 1.038 41 T CA 1.473 63.512 62.100 -0.102 0.000 1.144 41 T CB -0.449 68.368 68.868 -0.085 0.000 0.866 41 T HN 0.144 nan 8.240 nan 0.000 0.434 42 V N 1.459 121.324 119.914 -0.082 0.000 2.255 42 V HA -0.162 3.958 4.120 0.001 0.000 0.247 42 V C 2.388 178.452 176.094 -0.051 0.000 1.051 42 V CA 1.658 63.924 62.300 -0.058 0.000 1.018 42 V CB -0.546 31.245 31.823 -0.053 0.000 0.641 42 V HN 0.485 nan 8.190 nan 0.000 0.445 43 I N -0.343 120.190 120.570 -0.062 0.000 2.315 43 I HA -0.230 3.941 4.170 0.001 0.000 0.248 43 I C 2.531 178.627 176.117 -0.034 0.000 1.117 43 I CA 1.666 62.939 61.300 -0.045 0.000 1.404 43 I CB -0.411 37.559 38.000 -0.050 0.000 1.071 43 I HN 0.294 nan 8.210 nan 0.000 0.419 44 K N 1.288 121.661 120.400 -0.045 0.000 2.057 44 K HA -0.266 4.054 4.320 0.001 0.000 0.207 44 K C 2.047 178.636 176.600 -0.018 0.000 1.049 44 K CA 1.736 58.007 56.287 -0.027 0.000 0.931 44 K CB 0.001 32.481 32.500 -0.033 0.000 0.714 44 K HN 0.072 nan 8.250 nan 0.000 0.440 45 E N 0.826 121.011 120.200 -0.025 0.000 2.085 45 E HA -0.218 4.133 4.350 0.001 0.000 0.194 45 E C 1.990 178.581 176.600 -0.016 0.000 0.994 45 E CA 1.819 58.207 56.400 -0.020 0.000 0.801 45 E CB 0.041 29.726 29.700 -0.025 0.000 0.743 45 E HN 0.414 nan 8.360 nan 0.000 0.453 46 Q N -0.699 119.090 119.800 -0.018 0.000 2.079 46 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 46 Q C 2.123 178.119 176.000 -0.006 0.000 0.974 46 Q CA 1.167 56.960 55.803 -0.017 0.000 0.840 46 Q CB -0.008 28.719 28.738 -0.018 0.000 0.898 46 Q HN 0.078 nan 8.270 nan 0.000 0.430 47 R N 0.414 120.916 120.500 0.004 0.000 2.090 47 R HA 0.029 4.369 4.340 0.001 0.000 0.228 47 R C 2.020 178.338 176.300 0.031 0.000 1.110 47 R CA 1.240 57.353 56.100 0.023 0.000 0.973 47 R CB -1.089 29.227 30.300 0.027 0.000 0.869 47 R HN 0.267 nan 8.270 nan 0.000 0.440 48 A N 1.123 123.954 122.820 0.020 0.000 1.930 48 A HA -0.157 4.164 4.320 0.001 0.000 0.217 48 A C 2.148 179.745 177.584 0.021 0.000 1.175 48 A CA 1.551 53.603 52.037 0.024 0.000 0.627 48 A CB -0.274 18.735 19.000 0.015 0.000 0.815 48 A HN 0.284 nan 8.150 nan 0.000 0.443 49 E N 0.253 120.457 120.200 0.006 0.000 2.106 49 E HA -0.100 4.250 4.350 0.001 0.000 0.192 49 E C 1.773 178.372 176.600 -0.002 0.000 0.984 49 E CA 1.113 57.513 56.400 -0.001 0.000 0.806 49 E CB -0.397 29.293 29.700 -0.017 0.000 0.750 49 E HN 0.588 nan 8.360 nan 0.000 0.458 50 L N -0.168 121.045 121.223 -0.015 0.000 2.056 50 L HA -0.095 4.245 4.340 0.001 0.000 0.207 50 L C 2.500 179.352 176.870 -0.029 0.000 1.078 50 L CA 1.077 55.875 54.840 -0.069 0.000 0.749 50 L CB -0.549 41.497 42.059 -0.022 0.000 0.901 50 L HN 0.231 nan 8.230 nan 0.000 0.433 51 A N 0.073 122.945 122.820 0.086 0.000 1.902 51 A HA -0.235 4.086 4.320 0.001 0.000 0.217 51 A C 2.320 179.966 177.584 0.103 0.000 1.181 51 A CA 1.750 53.875 52.037 0.148 0.000 0.623 51 A CB -0.343 18.722 19.000 0.107 0.000 0.818 51 A HN 0.316 nan 8.150 nan 0.000 0.443 52 K N -1.536 118.899 120.400 0.058 0.000 2.026 52 K HA -0.189 4.131 4.320 0.001 0.000 0.208 52 K C 2.102 178.730 176.600 0.046 0.000 1.048 52 K CA 1.635 57.946 56.287 0.040 0.000 0.929 52 K CB -0.365 32.147 32.500 0.020 0.000 0.713 52 K HN 0.734 nan 8.250 nan 0.000 0.439 53 H N 0.698 119.730 119.070 -0.063 0.000 2.319 53 H HA -0.158 4.398 4.556 0.000 0.000 0.299 53 H C 2.005 177.318 175.328 -0.025 0.000 1.092 53 H CA 1.947 57.943 56.048 -0.087 0.000 1.302 53 H CB -0.014 29.623 29.762 -0.209 0.000 1.373 53 H HN 0.269 nan 8.280 nan 0.000 0.497 54 H N -0.030 119.048 119.070 0.013 0.000 2.353 54 H HA -0.100 4.457 4.556 0.002 0.000 0.300 54 H C 2.646 177.966 175.328 -0.013 0.000 1.090 54 H CA 1.516 57.553 56.048 -0.018 0.000 1.327 54 H CB -0.380 29.415 29.762 0.055 0.000 1.383 54 H HN 0.372 nan 8.280 nan 0.000 0.508 55 L N 0.410 121.714 121.223 0.135 0.000 2.046 55 L HA -0.169 4.171 4.340 0.001 0.000 0.208 55 L C 2.200 179.171 176.870 0.169 0.000 1.077 55 L CA 1.086 56.004 54.840 0.130 0.000 0.747 55 L CB -0.308 41.806 42.059 0.091 0.000 0.896 55 L HN 0.121 nan 8.230 nan 0.000 0.432 56 D N -0.195 120.263 120.400 0.097 0.000 2.123 56 D HA -0.162 4.479 4.640 0.001 0.000 0.196 56 D C 2.305 178.751 176.300 0.243 0.000 0.992 56 D CA 1.118 55.216 54.000 0.163 0.000 0.833 56 D CB -0.169 40.668 40.800 0.061 0.000 0.954 56 D HN 0.084 nan 8.370 nan 0.000 0.455 57 V N 0.916 120.874 119.914 0.074 0.000 2.343 57 V HA -0.205 3.915 4.120 0.001 0.000 0.247 57 V C 2.628 178.865 176.094 0.239 0.000 1.051 57 V CA 1.066 63.441 62.300 0.125 0.000 1.036 57 V CB -0.386 31.468 31.823 0.052 0.000 0.654 57 V HN 0.206 nan 8.190 nan 0.000 0.451 58 L N -1.614 119.742 121.223 0.221 0.000 2.017 58 L HA -0.211 4.130 4.340 0.001 0.000 0.208 58 L C 2.324 179.420 176.870 0.377 0.000 1.073 58 L CA 2.215 57.146 54.840 0.151 0.000 0.745 58 L CB -0.570 41.547 42.059 0.095 0.000 0.894 58 L HN 0.540 nan 8.230 nan 0.000 0.432 59 W N 1.051 122.561 121.300 0.351 0.000 2.355 59 W HA -0.257 4.403 4.660 0.000 0.000 0.309 59 W C 2.920 179.698 176.519 0.431 0.000 1.206 59 W CA 2.053 59.691 57.345 0.489 0.000 1.284 59 W CB -0.218 29.433 29.460 0.319 0.000 1.145 59 W HN 0.236 nan 8.180 nan 0.000 0.502 60 S N -1.186 114.674 115.700 0.266 0.000 2.439 60 S HA -0.060 4.410 4.470 0.001 0.000 0.224 60 S C 1.258 175.877 174.600 0.032 0.000 1.029 60 S CA 1.318 59.507 58.200 -0.019 0.000 0.946 60 S CB -0.336 62.950 63.200 0.143 0.000 0.797 60 S HN 0.197 nan 8.310 nan 0.000 0.504 61 D N -0.263 120.208 120.400 0.119 0.000 2.490 61 D HA 0.165 4.805 4.640 0.001 0.000 0.244 61 D C 1.565 177.858 176.300 -0.011 0.000 0.979 61 D CA 0.632 54.707 54.000 0.125 0.000 0.924 61 D CB -0.643 40.332 40.800 0.293 0.000 1.075 61 D HN 0.428 nan 8.370 nan 0.000 0.488 62 Y N 1.165 121.249 120.300 -0.360 0.000 2.114 62 Y HA 0.037 4.588 4.550 0.002 0.000 0.284 62 Y C 0.239 175.866 175.900 -0.454 0.000 1.119 62 Y CA 0.631 58.232 58.100 -0.832 0.000 1.108 62 Y CB -0.407 37.219 38.460 -1.391 0.000 0.995 62 Y HN -0.277 nan 8.280 nan 0.000 0.491 63 F N 3.327 123.092 119.950 -0.308 0.000 2.578 63 F HA 0.131 4.660 4.527 0.002 0.000 0.381 63 F C 0.461 176.127 175.800 -0.223 0.000 1.069 63 F CA -0.092 57.708 58.000 -0.333 0.000 1.231 63 F CB 0.110 38.845 39.000 -0.441 0.000 1.086 63 F HN -0.053 nan 8.300 nan 0.000 0.564 64 K N 5.321 125.710 120.400 -0.018 0.000 2.106 64 K HA 0.311 4.632 4.320 0.001 0.000 0.246 64 K C -1.682 174.848 176.600 -0.116 0.000 0.987 64 K CA -2.075 54.102 56.287 -0.183 0.000 0.904 64 K CB 0.629 32.893 32.500 -0.393 0.000 1.071 64 K HN 0.111 nan 8.250 nan 0.000 0.453 65 P HA -0.150 nan 4.420 nan 0.000 0.216 65 P C -1.514 175.816 177.300 0.050 0.000 1.154 65 P CA 1.696 64.882 63.100 0.142 0.000 0.865 65 P CB -0.558 31.172 31.700 0.050 0.000 0.789 66 P HA -0.144 nan 4.420 nan 0.000 0.220 66 P C 1.150 178.387 177.300 -0.104 0.000 1.148 66 P CA 1.418 64.438 63.100 -0.133 0.000 0.803 66 P CB -0.511 31.061 31.700 -0.214 0.000 0.782 67 H N -2.355 116.638 119.070 -0.129 0.000 2.387 67 H HA -0.069 4.488 4.556 0.001 0.000 0.299 67 H C 1.433 176.620 175.328 -0.235 0.000 1.090 67 H CA 0.792 56.729 56.048 -0.184 0.000 1.332 67 H CB -0.539 29.024 29.762 -0.331 0.000 1.386 67 H HN 0.111 nan 8.280 nan 0.000 0.516 68 F N 0.884 120.848 119.950 0.023 0.000 2.407 68 F HA -0.097 4.431 4.527 0.001 0.000 0.299 68 F C 2.164 177.965 175.800 0.003 0.000 1.097 68 F CA 0.631 58.577 58.000 -0.091 0.000 1.422 68 F CB 0.066 38.925 39.000 -0.236 0.000 1.067 68 F HN 0.123 nan 8.300 nan 0.000 0.539 69 E N -0.322 119.966 120.200 0.147 0.000 2.112 69 E HA -0.056 4.295 4.350 0.001 0.000 0.190 69 E C 2.365 178.969 176.600 0.007 0.000 0.979 69 E CA 0.913 57.359 56.400 0.077 0.000 0.814 69 E CB -0.593 29.132 29.700 0.041 0.000 0.762 69 E HN 0.191 nan 8.360 nan 0.000 0.460 70 S N -0.063 115.619 115.700 -0.030 0.000 2.406 70 S HA -0.073 4.398 4.470 0.001 0.000 0.228 70 S C 0.088 174.428 174.600 -0.433 0.000 1.020 70 S CA 0.729 58.799 58.200 -0.217 0.000 0.965 70 S CB -0.074 62.995 63.200 -0.219 0.000 0.798 70 S HN 0.209 nan 8.310 nan 0.000 0.488 71 Y N 0.379 120.662 120.300 -0.028 0.000 2.805 71 Y HA 0.365 4.916 4.550 0.001 0.000 0.339 71 Y C -2.269 173.633 175.900 0.004 0.000 1.012 71 Y CA -2.495 55.584 58.100 -0.035 0.000 1.262 71 Y CB 0.876 39.275 38.460 -0.102 0.000 1.100 71 Y HN 0.071 nan 8.280 nan 0.000 0.559 72 P HA -0.220 nan 4.420 nan 0.000 0.220 72 P C 1.241 178.628 177.300 0.145 0.000 1.144 72 P CA 1.488 64.662 63.100 0.123 0.000 0.800 72 P CB 0.427 32.172 31.700 0.075 0.000 0.772 73 E N -0.487 119.797 120.200 0.140 0.000 2.474 73 E HA -0.032 4.319 4.350 0.001 0.000 0.194 73 E C 1.714 178.387 176.600 0.121 0.000 1.041 73 E CA 0.118 56.593 56.400 0.125 0.000 0.874 73 E CB -0.934 28.832 29.700 0.110 0.000 0.914 73 E HN 0.147 nan 8.360 nan 0.000 0.498 74 L N 1.996 123.289 121.223 0.117 0.000 2.012 74 L HA -0.195 4.145 4.340 0.001 0.000 0.210 74 L C 2.358 179.326 176.870 0.164 0.000 1.073 74 L CA 1.911 56.772 54.840 0.035 0.000 0.748 74 L CB -0.835 41.123 42.059 -0.168 0.000 0.891 74 L HN 0.162 nan 8.230 nan 0.000 0.431 75 H N -1.024 118.234 119.070 0.313 0.000 2.319 75 H HA -0.134 4.422 4.556 0.001 0.000 0.299 75 H C 2.121 177.486 175.328 0.061 0.000 1.092 75 H CA 2.070 58.261 56.048 0.237 0.000 1.302 75 H CB -0.637 29.195 29.762 0.118 0.000 1.373 75 H HN 0.367 nan 8.280 nan 0.000 0.497 76 T N 1.727 116.384 114.554 0.170 0.000 2.788 76 T HA -0.121 4.229 4.350 0.001 0.000 0.268 76 T C 2.215 176.892 174.700 -0.038 0.000 1.044 76 T CA 1.001 63.125 62.100 0.040 0.000 1.139 76 T CB -0.421 68.476 68.868 0.048 0.000 0.867 76 T HN 0.074 nan 8.240 nan 0.000 0.454 77 L N 1.381 122.604 121.223 -0.001 0.000 2.017 77 L HA -0.036 4.305 4.340 0.001 0.000 0.208 77 L C 2.412 179.213 176.870 -0.116 0.000 1.073 77 L CA 1.631 56.443 54.840 -0.048 0.000 0.745 77 L CB -0.758 41.319 42.059 0.030 0.000 0.894 77 L HN 0.086 nan 8.230 nan 0.000 0.432 78 V N 0.114 120.005 119.914 -0.038 0.000 2.427 78 V HA -0.265 3.856 4.120 0.001 0.000 0.248 78 V C 2.494 178.473 176.094 -0.193 0.000 1.051 78 V CA 1.929 64.194 62.300 -0.057 0.000 1.048 78 V CB -1.064 30.795 31.823 0.059 0.000 0.666 78 V HN 0.603 nan 8.190 nan 0.000 0.456 79 N N 0.287 118.850 118.700 -0.228 0.000 2.120 79 N HA -0.205 4.535 4.740 0.001 0.000 0.188 79 N C 1.871 177.224 175.510 -0.261 0.000 1.024 79 N CA 1.664 54.553 53.050 -0.269 0.000 0.852 79 N CB 0.062 38.412 38.487 -0.228 0.000 1.003 79 N HN 0.623 nan 8.380 nan 0.000 0.424 80 E N 0.236 120.234 120.200 -0.336 0.000 2.150 80 E HA -0.090 4.260 4.350 0.001 0.000 0.193 80 E C 1.969 178.219 176.600 -0.583 0.000 0.985 80 E CA 0.819 56.914 56.400 -0.508 0.000 0.814 80 E CB -0.042 29.168 29.700 -0.816 0.000 0.752 80 E HN 0.394 nan 8.360 nan 0.000 0.466 81 A N 1.258 123.781 122.820 -0.494 0.000 1.873 81 A HA -0.152 4.168 4.320 0.001 0.000 0.215 81 A C 2.567 180.097 177.584 -0.090 0.000 1.186 81 A CA 1.637 53.550 52.037 -0.208 0.000 0.616 81 A CB -0.888 18.079 19.000 -0.055 0.000 0.823 81 A HN 0.225 nan 8.150 nan 0.000 0.442 82 V N -1.992 117.852 119.914 -0.116 0.000 2.515 82 V HA -0.190 3.931 4.120 0.001 0.000 0.250 82 V C 2.017 178.067 176.094 -0.073 0.000 1.058 82 V CA 2.322 64.573 62.300 -0.081 0.000 1.064 82 V CB -0.912 30.844 31.823 -0.113 0.000 0.675 82 V HN 0.472 nan 8.190 nan 0.000 0.461 83 K N 0.937 121.273 120.400 -0.106 0.000 2.148 83 K HA 0.107 4.428 4.320 0.001 0.000 0.204 83 K C 2.371 178.954 176.600 -0.029 0.000 1.050 83 K CA 1.343 57.585 56.287 -0.075 0.000 0.942 83 K CB -0.429 32.013 32.500 -0.096 0.000 0.724 83 K HN 0.591 nan 8.250 nan 0.000 0.446 84 A N 0.967 123.783 122.820 -0.008 0.000 1.969 84 A HA -0.085 4.235 4.320 0.001 0.000 0.218 84 A C 1.996 179.612 177.584 0.053 0.000 1.169 84 A CA 1.046 53.126 52.037 0.071 0.000 0.635 84 A CB -0.405 18.718 19.000 0.204 0.000 0.810 84 A HN 0.154 nan 8.150 nan 0.000 0.445 85 L N -0.748 120.495 121.223 0.034 0.000 2.093 85 L HA -0.118 4.223 4.340 0.001 0.000 0.208 85 L C 2.796 179.674 176.870 0.013 0.000 1.085 85 L CA 1.280 56.138 54.840 0.029 0.000 0.755 85 L CB -0.302 41.773 42.059 0.026 0.000 0.904 85 L HN 0.305 nan 8.230 nan 0.000 0.435 86 S N -0.193 115.507 115.700 -0.000 0.000 2.382 86 S HA -0.149 4.322 4.470 0.001 0.000 0.228 86 S C 2.149 176.749 174.600 -0.000 0.000 1.027 86 S CA 1.174 59.370 58.200 -0.007 0.000 0.991 86 S CB -0.194 62.995 63.200 -0.019 0.000 0.823 86 S HN 0.498 nan 8.310 nan 0.000 0.469 87 A N 1.292 124.117 122.820 0.008 0.000 1.930 87 A HA 0.185 4.506 4.320 0.001 0.000 0.217 87 A C 2.291 179.884 177.584 0.015 0.000 1.175 87 A CA 1.532 53.577 52.037 0.013 0.000 0.627 87 A CB -0.861 18.154 19.000 0.025 0.000 0.815 87 A HN 0.503 nan 8.150 nan 0.000 0.443 88 A N -0.217 122.616 122.820 0.020 0.000 1.969 88 A HA -0.094 4.226 4.320 0.001 0.000 0.218 88 A C 2.067 179.656 177.584 0.009 0.000 1.169 88 A CA 1.615 53.663 52.037 0.019 0.000 0.635 88 A CB -0.351 18.665 19.000 0.027 0.000 0.810 88 A HN 0.528 nan 8.150 nan 0.000 0.445 89 K N -0.264 120.139 120.400 0.005 0.000 2.032 89 K HA -0.084 4.236 4.320 0.001 0.000 0.209 89 K C 1.824 178.420 176.600 -0.007 0.000 1.048 89 K CA 1.289 57.574 56.287 -0.004 0.000 0.927 89 K CB -0.269 32.228 32.500 -0.006 0.000 0.712 89 K HN 0.413 nan 8.250 nan 0.000 0.441 90 A N 0.699 123.516 122.820 -0.004 0.000 2.276 90 A HA 0.050 4.370 4.320 0.001 0.000 0.212 90 A C 0.503 178.085 177.584 -0.003 0.000 1.230 90 A CA 0.129 52.163 52.037 -0.006 0.000 0.844 90 A CB 0.051 19.048 19.000 -0.005 0.000 0.860 90 A HN 0.146 nan 8.150 nan 0.000 0.486 91 S N -1.644 114.056 115.700 -0.000 0.000 2.569 91 S HA 0.445 4.915 4.470 0.001 0.000 0.280 91 S C 0.744 175.346 174.600 0.004 0.000 1.111 91 S CA 0.311 58.513 58.200 0.003 0.000 0.887 91 S CB 1.481 64.686 63.200 0.009 0.000 1.095 91 S HN 0.527 nan 8.310 nan 0.000 0.476 92 T N -0.546 114.011 114.554 0.006 0.000 3.069 92 T HA 0.225 4.576 4.350 0.001 0.000 0.252 92 T C 0.114 174.825 174.700 0.018 0.000 1.053 92 T CA -0.109 61.998 62.100 0.011 0.000 0.964 92 T CB -0.212 68.665 68.868 0.014 0.000 1.005 92 T HN 0.486 nan 8.240 nan 0.000 0.532 93 D N 2.807 123.216 120.400 0.015 0.000 2.339 93 D HA 0.241 4.881 4.640 0.001 0.000 0.256 93 D C -1.708 174.602 176.300 0.017 0.000 1.214 93 D CA -2.496 51.514 54.000 0.016 0.000 0.877 93 D CB 1.820 42.628 40.800 0.014 0.000 1.111 93 D HN 0.005 nan 8.370 nan 0.000 0.478 94 P HA -0.123 nan 4.420 nan 0.000 0.220 94 P C 0.857 178.165 177.300 0.015 0.000 1.144 94 P CA 1.139 64.251 63.100 0.019 0.000 0.800 94 P CB 0.228 31.939 31.700 0.020 0.000 0.772 95 A N -0.374 122.453 122.820 0.011 0.000 1.972 95 A HA -0.186 4.135 4.320 0.001 0.000 0.219 95 A C 2.246 179.836 177.584 0.010 0.000 1.169 95 A CA 2.331 54.372 52.037 0.007 0.000 0.635 95 A CB -1.883 17.119 19.000 0.004 0.000 0.810 95 A HN 0.343 nan 8.150 nan 0.000 0.446 96 T N -2.718 111.847 114.554 0.017 0.000 2.777 96 T HA 0.013 4.363 4.350 0.001 0.000 0.266 96 T C 1.932 176.651 174.700 0.032 0.000 1.040 96 T CA 1.591 63.707 62.100 0.027 0.000 1.141 96 T CB -0.959 67.925 68.868 0.026 0.000 0.868 96 T HN 0.384 nan 8.240 nan 0.000 0.444 97 G N 0.876 109.692 108.800 0.027 0.000 2.422 97 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 97 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 97 G C 1.659 176.576 174.900 0.027 0.000 1.146 97 G CA 0.947 46.066 45.100 0.030 0.000 0.769 97 G HN 0.543 nan 8.290 nan 0.000 0.547 98 Q N 0.640 120.449 119.800 0.015 0.000 2.119 98 Q HA 0.004 4.345 4.340 0.001 0.000 0.201 98 Q C 2.343 178.335 176.000 -0.014 0.000 0.972 98 Q CA 1.704 57.508 55.803 0.001 0.000 0.847 98 Q CB -0.325 28.409 28.738 -0.007 0.000 0.903 98 Q HN 0.532 nan 8.270 nan 0.000 0.433 99 K N -0.830 119.563 120.400 -0.012 0.000 2.057 99 K HA -0.120 4.201 4.320 0.001 0.000 0.207 99 K C 1.863 178.470 176.600 0.013 0.000 1.049 99 K CA 1.214 57.471 56.287 -0.049 0.000 0.931 99 K CB -0.279 32.221 32.500 0.000 0.000 0.714 99 K HN 0.257 nan 8.250 nan 0.000 0.440 100 A N 1.289 124.169 122.820 0.100 0.000 1.902 100 A HA -0.135 4.186 4.320 0.001 0.000 0.217 100 A C 2.104 179.763 177.584 0.124 0.000 1.181 100 A CA 1.263 53.401 52.037 0.168 0.000 0.623 100 A CB -0.601 18.466 19.000 0.111 0.000 0.818 100 A HN 0.322 nan 8.150 nan 0.000 0.443 101 L N -0.479 120.781 121.223 0.061 0.000 2.083 101 L HA -0.197 4.144 4.340 0.001 0.000 0.209 101 L C 1.996 178.881 176.870 0.025 0.000 1.083 101 L CA 1.362 56.228 54.840 0.043 0.000 0.752 101 L CB -0.583 41.491 42.059 0.025 0.000 0.899 101 L HN 0.329 nan 8.230 nan 0.000 0.433 102 D N -0.869 119.510 120.400 -0.034 0.000 2.144 102 D HA -0.193 4.447 4.640 0.001 0.000 0.200 102 D C 2.059 178.319 176.300 -0.068 0.000 0.978 102 D CA 1.384 55.327 54.000 -0.095 0.000 0.833 102 D CB -0.157 40.518 40.800 -0.209 0.000 0.961 102 D HN 0.279 nan 8.370 nan 0.000 0.470 103 Y N 0.904 121.217 120.300 0.022 0.000 2.242 103 Y HA -0.010 4.541 4.550 0.000 0.000 0.291 103 Y C 2.426 178.343 175.900 0.029 0.000 1.137 103 Y CA 0.257 58.371 58.100 0.024 0.000 1.181 103 Y CB -0.491 37.980 38.460 0.019 0.000 0.989 103 Y HN -0.042 nan 8.280 nan 0.000 0.527 104 I N -0.592 120.089 120.570 0.185 0.000 2.286 104 I HA -0.347 3.824 4.170 0.001 0.000 0.248 104 I C 2.530 178.703 176.117 0.093 0.000 1.115 104 I CA 1.176 62.546 61.300 0.118 0.000 1.392 104 I CB -0.557 37.495 38.000 0.086 0.000 1.065 104 I HN 0.180 nan 8.210 nan 0.000 0.418 105 A N 0.163 123.031 122.820 0.080 0.000 1.902 105 A HA -0.265 4.056 4.320 0.001 0.000 0.217 105 A C 2.256 179.893 177.584 0.087 0.000 1.181 105 A CA 1.606 53.686 52.037 0.073 0.000 0.623 105 A CB -0.568 18.460 19.000 0.046 0.000 0.818 105 A HN 0.473 nan 8.150 nan 0.000 0.443 106 Q N -0.679 119.176 119.800 0.091 0.000 2.079 106 Q HA -0.075 4.266 4.340 0.001 0.000 0.200 106 Q C 2.029 178.078 176.000 0.082 0.000 0.974 106 Q CA 1.460 57.317 55.803 0.090 0.000 0.840 106 Q CB -0.285 28.521 28.738 0.114 0.000 0.898 106 Q HN 0.750 nan 8.270 nan 0.000 0.430 107 I N 0.681 121.309 120.570 0.097 0.000 2.252 107 I HA -0.257 3.913 4.170 0.001 0.000 0.245 107 I C 2.000 178.190 176.117 0.122 0.000 1.102 107 I CA 1.327 62.684 61.300 0.095 0.000 1.385 107 I CB -0.210 37.864 38.000 0.123 0.000 1.064 107 I HN 0.221 nan 8.210 nan 0.000 0.414 108 D N 1.033 121.496 120.400 0.106 0.000 2.117 108 D HA -0.263 4.377 4.640 0.001 0.000 0.197 108 D C 2.198 178.648 176.300 0.251 0.000 0.987 108 D CA 1.411 55.491 54.000 0.134 0.000 0.829 108 D CB 0.045 40.938 40.800 0.155 0.000 0.961 108 D HN 0.097 nan 8.370 nan 0.000 0.460 109 K N -0.093 120.422 120.400 0.191 0.000 2.032 109 K HA -0.125 4.196 4.320 0.001 0.000 0.209 109 K C 2.150 178.822 176.600 0.121 0.000 1.048 109 K CA 1.304 57.702 56.287 0.183 0.000 0.927 109 K CB -0.149 32.421 32.500 0.116 0.000 0.712 109 K HN 0.244 nan 8.250 nan 0.000 0.441 110 I N 0.317 120.889 120.570 0.003 0.000 2.252 110 I HA -0.240 3.930 4.170 0.001 0.000 0.245 110 I C 2.170 178.218 176.117 -0.114 0.000 1.102 110 I CA 0.954 62.115 61.300 -0.231 0.000 1.385 110 I CB -0.321 37.385 38.000 -0.489 0.000 1.064 110 I HN 0.185 nan 8.210 nan 0.000 0.414 111 F N 1.128 121.011 119.950 -0.112 0.000 2.065 111 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 111 F C 2.111 177.675 175.800 -0.393 0.000 1.112 111 F CA 1.796 59.607 58.000 -0.315 0.000 1.212 111 F CB -0.578 38.052 39.000 -0.617 0.000 0.975 111 F HN -0.008 nan 8.300 nan 0.000 0.476 112 W N 0.866 122.170 121.300 0.007 0.000 2.402 112 W HA -0.079 4.581 4.660 -0.000 0.000 0.286 112 W C 2.424 178.876 176.519 -0.112 0.000 1.221 112 W CA 1.168 58.464 57.345 -0.082 0.000 1.257 112 W CB -0.464 29.035 29.460 0.066 0.000 1.120 112 W HN 0.072 nan 8.180 nan 0.000 0.551 113 E N -0.361 119.907 120.200 0.113 0.000 2.077 113 E HA -0.222 4.129 4.350 0.001 0.000 0.193 113 E C 2.218 178.842 176.600 0.040 0.000 0.989 113 E CA 2.064 58.523 56.400 0.099 0.000 0.800 113 E CB -0.450 29.332 29.700 0.138 0.000 0.746 113 E HN 0.297 nan 8.360 nan 0.000 0.452 114 T N -0.557 113.946 114.554 -0.085 0.000 2.951 114 T HA -0.044 4.307 4.350 0.001 0.000 0.268 114 T C 1.729 176.352 174.700 -0.129 0.000 1.073 114 T CA 0.556 62.585 62.100 -0.119 0.000 1.134 114 T CB 0.084 68.720 68.868 -0.386 0.000 0.884 114 T HN -0.109 nan 8.240 nan 0.000 0.479 115 K N 1.821 122.082 120.400 -0.232 0.000 2.103 115 K HA -0.001 4.319 4.320 0.001 0.000 0.204 115 K C 2.439 179.041 176.600 0.004 0.000 1.052 115 K CA 1.510 57.693 56.287 -0.173 0.000 0.945 115 K CB -0.234 32.114 32.500 -0.253 0.000 0.722 115 K HN 0.725 nan 8.250 nan 0.000 0.443 116 K N 0.427 120.859 120.400 0.052 0.000 2.228 116 K HA 0.118 4.439 4.320 0.001 0.000 0.202 116 K C 1.143 177.773 176.600 0.051 0.000 1.051 116 K CA 0.417 56.745 56.287 0.069 0.000 0.960 116 K CB -0.068 32.482 32.500 0.085 0.000 0.743 116 K HN -0.071 nan 8.250 nan 0.000 0.458 117 A N 0.000 122.851 122.820 0.051 0.000 2.254 117 A HA 0.000 4.321 4.320 0.001 0.000 0.244 117 A CA 0.000 52.069 52.037 0.053 0.000 0.836 117 A CB 0.000 19.045 19.000 0.075 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486