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_D 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 0.000 175.251 175.328 -0.128 0.000 0.993 1 H CA 0.000 55.741 56.048 -0.512 0.000 1.023 1 H CB 0.000 29.558 29.762 -0.339 0.000 1.292 2 C N -0.211 118.830 119.300 -0.433 0.000 2.906 2 C HA 0.337 4.797 4.460 -0.000 0.000 0.274 2 C C 0.911 175.853 174.990 -0.080 0.000 1.257 2 C CA 0.454 59.342 59.018 -0.215 0.000 1.695 2 C CB -0.006 27.547 27.740 -0.311 0.000 1.958 2 C HN 0.550 nan 8.230 nan 0.000 0.619 3 D N -0.593 119.776 120.400 -0.052 0.000 3.090 3 D HA -0.165 4.475 4.640 -0.000 0.000 0.215 3 D C 0.622 176.920 176.300 -0.002 0.000 1.140 3 D CA 0.930 54.940 54.000 0.016 0.000 0.937 3 D CB -1.345 39.483 40.800 0.045 0.000 1.108 3 D HN 0.528 nan 8.370 nan 0.000 0.420 4 L N 0.730 121.929 121.223 -0.039 0.000 2.027 4 L HA 0.149 4.489 4.340 -0.000 0.000 0.206 4 L C -1.022 175.845 176.870 -0.005 0.000 1.074 4 L CA 1.446 56.270 54.840 -0.027 0.000 0.745 4 L CB -1.172 40.859 42.059 -0.048 0.000 0.898 4 L HN 0.158 nan 8.230 nan 0.000 0.433 5 P HA 0.148 nan 4.420 nan 0.000 0.279 5 P C 0.287 177.570 177.300 -0.028 0.000 1.252 5 P CA -0.079 63.025 63.100 0.006 0.000 0.811 5 P CB 1.360 33.102 31.700 0.070 0.000 1.035 6 C N -2.145 117.101 119.300 -0.090 0.000 3.019 6 C HA 0.550 5.010 4.460 -0.000 0.000 0.295 6 C C 1.580 176.542 174.990 -0.047 0.000 1.256 6 C CA 0.444 59.401 59.018 -0.101 0.000 1.706 6 C CB -1.016 26.603 27.740 -0.201 0.000 2.153 6 C HN 0.806 nan 8.230 nan 0.000 0.618 7 G N 0.960 109.763 108.800 0.005 0.000 2.162 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 7 G C -0.114 174.870 174.900 0.140 0.000 0.976 7 G CA 0.400 45.584 45.100 0.140 0.000 0.655 7 G HN 0.932 nan 8.290 nan 0.000 0.533 8 V N 0.699 120.584 119.914 -0.048 0.000 2.347 8 V HA 0.755 4.875 4.120 -0.000 0.000 0.280 8 V C -0.350 175.701 176.094 -0.073 0.000 1.021 8 V CA -0.662 61.654 62.300 0.026 0.000 0.847 8 V CB 0.914 32.764 31.823 0.046 0.000 0.990 8 V HN 0.277 nan 8.190 nan 0.000 0.444 9 Y N 2.084 122.440 120.300 0.093 0.000 2.562 9 Y HA 0.702 5.252 4.550 0.000 0.000 0.345 9 Y C -0.444 175.297 175.900 -0.265 0.000 1.045 9 Y CA -1.052 57.013 58.100 -0.058 0.000 1.028 9 Y CB 2.376 40.767 38.460 -0.115 0.000 1.297 9 Y HN 0.540 nan 8.280 nan 0.000 0.463 10 D N 1.635 121.831 120.400 -0.340 0.000 2.688 10 D HA 0.255 4.895 4.640 -0.000 0.000 0.210 10 D C -2.558 173.388 176.300 -0.591 0.000 1.333 10 D CA -1.727 51.944 54.000 -0.548 0.000 0.920 10 D CB 2.682 43.363 40.800 -0.197 0.000 1.554 10 D HN 0.118 nan 8.370 nan 0.000 0.579 11 P HA -0.042 nan 4.420 nan 0.000 0.223 11 P C 1.061 178.205 177.300 -0.260 0.000 1.144 11 P CA 0.957 63.760 63.100 -0.496 0.000 0.783 11 P CB 0.314 31.710 31.700 -0.506 0.000 0.771 12 A N -0.213 122.479 122.820 -0.214 0.000 1.978 12 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 12 A C 2.171 179.646 177.584 -0.181 0.000 1.170 12 A CA 1.479 53.440 52.037 -0.128 0.000 0.636 12 A CB -1.003 17.954 19.000 -0.071 0.000 0.810 12 A HN 0.248 nan 8.150 nan 0.000 0.448 13 Q N -0.600 119.016 119.800 -0.306 0.000 2.050 13 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 13 Q C 2.462 178.248 176.000 -0.355 0.000 0.980 13 Q CA 1.488 57.002 55.803 -0.483 0.000 0.840 13 Q CB -0.404 27.789 28.738 -0.909 0.000 0.898 13 Q HN 0.688 nan 8.270 nan 0.000 0.424 14 A N 1.403 124.101 122.820 -0.204 0.000 1.898 14 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 14 A C 2.084 179.675 177.584 0.012 0.000 1.181 14 A CA 1.387 53.437 52.037 0.022 0.000 0.620 14 A CB -0.520 18.509 19.000 0.048 0.000 0.819 14 A HN 0.235 nan 8.150 nan 0.000 0.442 15 R N -0.145 120.337 120.500 -0.031 0.000 2.083 15 R HA -0.130 4.209 4.340 -0.000 0.000 0.237 15 R C 1.952 178.250 176.300 -0.003 0.000 1.137 15 R CA 1.956 58.051 56.100 -0.009 0.000 0.951 15 R CB -0.471 29.819 30.300 -0.016 0.000 0.851 15 R HN 0.537 nan 8.270 nan 0.000 0.434 16 I N 1.097 121.653 120.570 -0.023 0.000 2.208 16 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 16 I C 2.272 178.398 176.117 0.014 0.000 1.097 16 I CA 1.323 62.615 61.300 -0.012 0.000 1.363 16 I CB -0.309 37.671 38.000 -0.034 0.000 1.051 16 I HN 0.233 nan 8.210 nan 0.000 0.413 17 E N 0.885 121.107 120.200 0.036 0.000 2.106 17 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 17 E C 2.355 178.985 176.600 0.050 0.000 0.984 17 E CA 1.402 57.840 56.400 0.063 0.000 0.806 17 E CB -0.321 29.453 29.700 0.124 0.000 0.750 17 E HN 0.514 nan 8.360 nan 0.000 0.458 18 A N 1.290 124.140 122.820 0.049 0.000 2.015 18 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 18 A C 2.015 179.618 177.584 0.032 0.000 1.163 18 A CA 1.270 53.332 52.037 0.043 0.000 0.646 18 A CB -0.354 18.673 19.000 0.046 0.000 0.806 18 A HN 0.189 nan 8.150 nan 0.000 0.448 19 E N -0.254 119.962 120.200 0.026 0.000 2.072 19 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 19 E C 2.246 178.860 176.600 0.023 0.000 0.985 19 E CA 1.217 57.630 56.400 0.021 0.000 0.801 19 E CB -0.095 29.613 29.700 0.014 0.000 0.750 19 E HN 0.577 nan 8.360 nan 0.000 0.452 20 S N 0.291 116.007 115.700 0.026 0.000 2.368 20 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 20 S C 2.161 176.777 174.600 0.027 0.000 1.030 20 S CA 0.743 58.959 58.200 0.027 0.000 0.999 20 S CB -0.123 63.094 63.200 0.028 0.000 0.844 20 S HN 0.062 nan 8.310 nan 0.000 0.459 21 V N 1.979 121.909 119.914 0.026 0.000 2.255 21 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 21 V C 2.443 178.551 176.094 0.024 0.000 1.051 21 V CA 1.920 64.233 62.300 0.022 0.000 1.018 21 V CB -0.500 31.338 31.823 0.025 0.000 0.641 21 V HN 0.443 nan 8.190 nan 0.000 0.445 22 K N -0.117 120.298 120.400 0.026 0.000 2.057 22 K HA -0.144 4.175 4.320 -0.000 0.000 0.206 22 K C 2.201 178.820 176.600 0.031 0.000 1.050 22 K CA 1.426 57.729 56.287 0.025 0.000 0.935 22 K CB -0.305 32.208 32.500 0.021 0.000 0.715 22 K HN 0.431 nan 8.250 nan 0.000 0.439 23 A N 1.221 124.060 122.820 0.033 0.000 1.933 23 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 23 A C 2.024 179.644 177.584 0.060 0.000 1.175 23 A CA 1.359 53.421 52.037 0.041 0.000 0.628 23 A CB -0.493 18.530 19.000 0.038 0.000 0.814 23 A HN 0.334 nan 8.150 nan 0.000 0.444 24 I N -0.710 119.893 120.570 0.054 0.000 2.252 24 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 24 I C 2.726 178.886 176.117 0.071 0.000 1.102 24 I CA 1.325 62.664 61.300 0.065 0.000 1.385 24 I CB -0.374 37.637 38.000 0.018 0.000 1.064 24 I HN 0.415 nan 8.210 nan 0.000 0.414 25 Q N 0.397 120.225 119.800 0.047 0.000 2.124 25 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 25 Q C 2.106 178.143 176.000 0.062 0.000 0.977 25 Q CA 1.167 56.998 55.803 0.046 0.000 0.850 25 Q CB -0.067 28.689 28.738 0.030 0.000 0.901 25 Q HN 0.472 nan 8.270 nan 0.000 0.429 26 E N 1.065 121.300 120.200 0.059 0.000 2.077 26 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 26 E C 1.800 178.445 176.600 0.077 0.000 0.989 26 E CA 1.019 57.451 56.400 0.054 0.000 0.800 26 E CB -0.045 29.679 29.700 0.040 0.000 0.746 26 E HN 0.325 nan 8.360 nan 0.000 0.452 27 K N 0.235 120.707 120.400 0.118 0.000 2.097 27 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 27 K C 2.223 178.981 176.600 0.264 0.000 1.049 27 K CA 1.084 57.474 56.287 0.171 0.000 0.933 27 K CB -0.102 32.577 32.500 0.297 0.000 0.717 27 K HN 0.080 nan 8.250 nan 0.000 0.442 28 M N -0.024 119.743 119.600 0.278 0.000 2.296 28 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 28 M C 2.212 178.603 176.300 0.151 0.000 1.064 28 M CA 1.129 56.589 55.300 0.267 0.000 1.109 28 M CB -0.108 32.566 32.600 0.124 0.000 1.396 28 M HN 0.171 nan 8.290 nan 0.000 0.430 29 A N 0.144 123.023 122.820 0.098 0.000 2.014 29 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 29 A C 2.289 179.899 177.584 0.045 0.000 1.163 29 A CA 1.673 53.745 52.037 0.058 0.000 0.652 29 A CB -0.531 18.494 19.000 0.041 0.000 0.808 29 A HN 0.469 nan 8.150 nan 0.000 0.449 30 A N -0.650 122.193 122.820 0.039 0.000 1.956 30 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 30 A C 1.031 178.604 177.584 -0.018 0.000 1.188 30 A CA 0.780 52.818 52.037 0.002 0.000 0.675 30 A CB -0.139 18.849 19.000 -0.020 0.000 0.845 30 A HN 0.430 nan 8.150 nan 0.000 0.455 31 N N 0.811 119.498 118.700 -0.023 0.000 2.501 31 N HA 0.230 4.970 4.740 -0.000 0.000 0.245 31 N C -0.985 174.574 175.510 0.083 0.000 0.974 31 N CA -0.387 52.623 53.050 -0.065 0.000 0.941 31 N CB 0.968 39.226 38.487 -0.381 0.000 1.122 31 N HN 0.031 nan 8.380 nan 0.000 0.507 32 D N 0.987 121.422 120.400 0.058 0.000 2.349 32 D HA -0.061 4.578 4.640 -0.000 0.000 0.224 32 D C -0.350 176.005 176.300 0.091 0.000 1.029 32 D CA 0.272 54.318 54.000 0.077 0.000 0.879 32 D CB -0.163 40.662 40.800 0.042 0.000 0.906 32 D HN 0.662 nan 8.370 nan 0.000 0.528 33 D N 0.292 120.760 120.400 0.112 0.000 2.493 33 D HA -0.089 4.551 4.640 -0.000 0.000 0.240 33 D C 1.418 177.800 176.300 0.137 0.000 1.142 33 D CA -0.271 53.805 54.000 0.126 0.000 0.872 33 D CB 0.766 41.652 40.800 0.144 0.000 1.173 33 D HN -0.163 nan 8.370 nan 0.000 0.467 34 L N 4.855 126.114 121.223 0.060 0.000 1.970 34 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 34 L C 1.624 178.439 176.870 -0.091 0.000 1.071 34 L CA 2.056 56.865 54.840 -0.052 0.000 0.751 34 L CB -0.971 40.991 42.059 -0.161 0.000 0.889 34 L HN 0.690 nan 8.230 nan 0.000 0.432 35 H N -1.972 117.138 119.070 0.067 0.000 2.387 35 H HA -0.198 4.359 4.556 0.002 0.000 0.299 35 H C 1.791 177.164 175.328 0.076 0.000 1.099 35 H CA 2.316 58.399 56.048 0.058 0.000 1.315 35 H CB -0.385 29.412 29.762 0.059 0.000 1.380 35 H HN 0.479 nan 8.280 nan 0.000 0.513 36 F N 1.382 121.389 119.950 0.095 0.000 2.146 36 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 36 F C 2.133 177.948 175.800 0.026 0.000 1.096 36 F CA 1.008 59.041 58.000 0.054 0.000 1.275 36 F CB -0.033 38.991 39.000 0.041 0.000 1.008 36 F HN 0.030 nan 8.300 nan 0.000 0.480 37 Q N 0.665 120.453 119.800 -0.020 0.000 2.135 37 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 37 Q C 2.476 178.371 176.000 -0.175 0.000 0.981 37 Q CA 2.026 57.757 55.803 -0.120 0.000 0.856 37 Q CB -0.549 28.184 28.738 -0.008 0.000 0.902 37 Q HN 0.533 nan 8.270 nan 0.000 0.425 38 I N 0.260 120.755 120.570 -0.126 0.000 2.142 38 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 38 I C 2.547 178.586 176.117 -0.131 0.000 1.078 38 I CA 1.168 62.403 61.300 -0.108 0.000 1.343 38 I CB -0.256 37.699 38.000 -0.076 0.000 1.046 38 I HN 0.137 nan 8.210 nan 0.000 0.405 39 R N 0.765 121.176 120.500 -0.148 0.000 2.091 39 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 39 R C 2.440 178.591 176.300 -0.249 0.000 1.136 39 R CA 1.534 57.540 56.100 -0.156 0.000 0.959 39 R CB -0.566 29.669 30.300 -0.108 0.000 0.856 39 R HN 0.389 nan 8.270 nan 0.000 0.437 40 A N 0.521 123.061 122.820 -0.466 0.000 1.902 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 40 A C 2.191 179.641 177.584 -0.222 0.000 1.181 40 A CA 1.951 53.721 52.037 -0.446 0.000 0.623 40 A CB -0.773 17.800 19.000 -0.711 0.000 0.818 40 A HN 0.280 nan 8.150 nan 0.000 0.443 41 T N -0.403 114.040 114.554 -0.184 0.000 2.777 41 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 41 T C 1.894 176.545 174.700 -0.081 0.000 1.040 41 T CA 1.500 63.536 62.100 -0.107 0.000 1.141 41 T CB -0.439 68.377 68.868 -0.087 0.000 0.868 41 T HN 0.149 nan 8.240 nan 0.000 0.444 42 V N 1.360 121.223 119.914 -0.084 0.000 2.255 42 V HA -0.148 3.971 4.120 -0.000 0.000 0.247 42 V C 2.373 178.436 176.094 -0.052 0.000 1.051 42 V CA 1.618 63.883 62.300 -0.059 0.000 1.018 42 V CB -0.538 31.253 31.823 -0.053 0.000 0.641 42 V HN 0.475 nan 8.190 nan 0.000 0.445 43 I N -0.333 120.198 120.570 -0.064 0.000 2.353 43 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 43 I C 2.524 178.619 176.117 -0.036 0.000 1.119 43 I CA 1.532 62.805 61.300 -0.046 0.000 1.417 43 I CB -0.358 37.613 38.000 -0.050 0.000 1.078 43 I HN 0.280 nan 8.210 nan 0.000 0.421 44 K N 1.210 121.581 120.400 -0.048 0.000 2.097 44 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 44 K C 2.031 178.620 176.600 -0.019 0.000 1.049 44 K CA 1.686 57.956 56.287 -0.029 0.000 0.933 44 K CB 0.022 32.501 32.500 -0.036 0.000 0.717 44 K HN 0.071 nan 8.250 nan 0.000 0.442 45 E N 0.888 121.072 120.200 -0.026 0.000 2.058 45 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 45 E C 2.002 178.593 176.600 -0.015 0.000 0.997 45 E CA 1.817 58.205 56.400 -0.020 0.000 0.801 45 E CB 0.020 29.705 29.700 -0.025 0.000 0.746 45 E HN 0.402 nan 8.360 nan 0.000 0.450 46 Q N -0.633 119.157 119.800 -0.018 0.000 2.084 46 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 46 Q C 2.149 178.146 176.000 -0.005 0.000 0.978 46 Q CA 1.309 57.103 55.803 -0.015 0.000 0.844 46 Q CB -0.051 28.677 28.738 -0.016 0.000 0.898 46 Q HN 0.084 nan 8.270 nan 0.000 0.426 47 R N 0.358 120.860 120.500 0.003 0.000 2.090 47 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 47 R C 2.049 178.365 176.300 0.027 0.000 1.110 47 R CA 1.222 57.334 56.100 0.020 0.000 0.973 47 R CB -1.131 29.182 30.300 0.023 0.000 0.869 47 R HN 0.277 nan 8.270 nan 0.000 0.440 48 A N 1.229 124.059 122.820 0.017 0.000 1.933 48 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 48 A C 2.170 179.765 177.584 0.019 0.000 1.175 48 A CA 1.672 53.721 52.037 0.021 0.000 0.628 48 A CB -0.325 18.682 19.000 0.012 0.000 0.814 48 A HN 0.286 nan 8.150 nan 0.000 0.444 49 E N 0.268 120.472 120.200 0.006 0.000 2.077 49 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 49 E C 1.795 178.394 176.600 -0.001 0.000 0.989 49 E CA 1.224 57.624 56.400 -0.000 0.000 0.800 49 E CB -0.413 29.278 29.700 -0.016 0.000 0.746 49 E HN 0.595 nan 8.360 nan 0.000 0.452 50 L N -0.226 120.990 121.223 -0.012 0.000 2.093 50 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 50 L C 2.500 179.351 176.870 -0.032 0.000 1.085 50 L CA 1.028 55.834 54.840 -0.057 0.000 0.755 50 L CB -0.570 41.484 42.059 -0.008 0.000 0.904 50 L HN 0.223 nan 8.230 nan 0.000 0.435 51 A N 0.252 123.117 122.820 0.076 0.000 1.902 51 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 51 A C 2.319 179.956 177.584 0.089 0.000 1.181 51 A CA 1.746 53.861 52.037 0.131 0.000 0.623 51 A CB -0.347 18.709 19.000 0.095 0.000 0.818 51 A HN 0.316 nan 8.150 nan 0.000 0.443 52 K N -1.474 118.957 120.400 0.052 0.000 2.057 52 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 52 K C 2.103 178.733 176.600 0.050 0.000 1.049 52 K CA 1.675 57.987 56.287 0.041 0.000 0.931 52 K CB -0.371 32.144 32.500 0.025 0.000 0.714 52 K HN 0.738 nan 8.250 nan 0.000 0.440 53 H N 0.774 119.804 119.070 -0.065 0.000 2.319 53 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 53 H C 1.992 177.293 175.328 -0.045 0.000 1.092 53 H CA 1.885 57.880 56.048 -0.088 0.000 1.302 53 H CB -0.047 29.595 29.762 -0.200 0.000 1.373 53 H HN 0.264 nan 8.280 nan 0.000 0.497 54 H N -0.058 118.989 119.070 -0.038 0.000 2.387 54 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 54 H C 2.620 177.917 175.328 -0.052 0.000 1.099 54 H CA 1.503 57.495 56.048 -0.092 0.000 1.315 54 H CB -0.322 29.421 29.762 -0.031 0.000 1.380 54 H HN 0.375 nan 8.280 nan 0.000 0.513 55 L N 0.392 121.681 121.223 0.110 0.000 2.056 55 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 55 L C 2.166 179.139 176.870 0.173 0.000 1.078 55 L CA 1.014 55.927 54.840 0.122 0.000 0.749 55 L CB -0.251 41.862 42.059 0.089 0.000 0.901 55 L HN 0.107 nan 8.230 nan 0.000 0.433 56 D N -0.254 120.213 120.400 0.113 0.000 2.123 56 D HA -0.164 4.475 4.640 -0.000 0.000 0.196 56 D C 2.292 178.755 176.300 0.272 0.000 0.992 56 D CA 1.091 55.214 54.000 0.205 0.000 0.833 56 D CB -0.195 40.679 40.800 0.123 0.000 0.954 56 D HN 0.093 nan 8.370 nan 0.000 0.455 57 V N 0.907 120.874 119.914 0.088 0.000 2.358 57 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 57 V C 2.609 178.850 176.094 0.246 0.000 1.047 57 V CA 1.021 63.402 62.300 0.134 0.000 1.035 57 V CB -0.382 31.466 31.823 0.041 0.000 0.658 57 V HN 0.206 nan 8.190 nan 0.000 0.452 58 L N -1.563 119.794 121.223 0.223 0.000 2.017 58 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 58 L C 2.332 179.399 176.870 0.329 0.000 1.073 58 L CA 2.286 57.212 54.840 0.143 0.000 0.745 58 L CB -0.590 41.519 42.059 0.084 0.000 0.894 58 L HN 0.538 nan 8.230 nan 0.000 0.432 59 W N 1.119 122.628 121.300 0.348 0.000 2.355 59 W HA -0.256 4.404 4.660 -0.001 0.000 0.309 59 W C 2.954 179.731 176.519 0.430 0.000 1.206 59 W CA 2.063 59.710 57.345 0.503 0.000 1.284 59 W CB -0.256 29.413 29.460 0.350 0.000 1.145 59 W HN 0.241 nan 8.180 nan 0.000 0.502 60 S N -1.022 114.827 115.700 0.249 0.000 2.406 60 S HA -0.090 4.379 4.470 -0.000 0.000 0.224 60 S C 1.303 175.913 174.600 0.017 0.000 1.030 60 S CA 1.446 59.625 58.200 -0.034 0.000 0.958 60 S CB -0.397 62.891 63.200 0.146 0.000 0.811 60 S HN 0.203 nan 8.310 nan 0.000 0.489 61 D N -0.370 120.097 120.400 0.113 0.000 2.490 61 D HA 0.170 4.809 4.640 -0.000 0.000 0.244 61 D C 1.587 177.872 176.300 -0.024 0.000 0.979 61 D CA 0.652 54.724 54.000 0.120 0.000 0.924 61 D CB -0.613 40.365 40.800 0.296 0.000 1.075 61 D HN 0.437 nan 8.370 nan 0.000 0.488 62 Y N 1.014 121.093 120.300 -0.367 0.000 2.130 62 Y HA 0.044 4.594 4.550 -0.000 0.000 0.287 62 Y C 0.216 175.828 175.900 -0.480 0.000 1.124 62 Y CA 0.652 58.246 58.100 -0.842 0.000 1.118 62 Y CB -0.321 37.304 38.460 -1.391 0.000 0.994 62 Y HN -0.276 nan 8.280 nan 0.000 0.497 63 F N 3.172 122.939 119.950 -0.305 0.000 2.538 63 F HA 0.175 4.702 4.527 -0.000 0.000 0.371 63 F C 0.385 175.988 175.800 -0.328 0.000 1.087 63 F CA -0.171 57.595 58.000 -0.391 0.000 1.250 63 F CB 0.196 38.882 39.000 -0.523 0.000 1.110 63 F HN -0.070 nan 8.300 nan 0.000 0.570 64 K N 4.730 125.046 120.400 -0.140 0.000 2.211 64 K HA 0.366 4.686 4.320 -0.000 0.000 0.237 64 K C -1.790 174.708 176.600 -0.169 0.000 1.002 64 K CA -2.119 54.026 56.287 -0.238 0.000 0.885 64 K CB 0.626 32.867 32.500 -0.432 0.000 1.136 64 K HN 0.085 nan 8.250 nan 0.000 0.448 65 P HA -0.152 nan 4.420 nan 0.000 0.216 65 P C -1.513 175.798 177.300 0.018 0.000 1.154 65 P CA 1.835 65.013 63.100 0.131 0.000 0.865 65 P CB -0.565 31.163 31.700 0.047 0.000 0.789 66 P HA -0.151 nan 4.420 nan 0.000 0.218 66 P C 1.141 178.375 177.300 -0.110 0.000 1.149 66 P CA 1.460 64.468 63.100 -0.154 0.000 0.817 66 P CB -0.503 31.057 31.700 -0.233 0.000 0.785 67 H N -2.380 116.601 119.070 -0.148 0.000 2.357 67 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 67 H C 1.502 176.709 175.328 -0.202 0.000 1.082 67 H CA 0.761 56.707 56.048 -0.171 0.000 1.342 67 H CB -0.533 29.055 29.762 -0.291 0.000 1.389 67 H HN 0.098 nan 8.280 nan 0.000 0.511 68 F N 1.048 121.024 119.950 0.043 0.000 2.293 68 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 68 F C 2.297 178.089 175.800 -0.012 0.000 1.086 68 F CA 0.689 58.650 58.000 -0.064 0.000 1.375 68 F CB -0.037 38.887 39.000 -0.126 0.000 1.045 68 F HN 0.119 nan 8.300 nan 0.000 0.516 69 E N -0.033 120.246 120.200 0.132 0.000 2.046 69 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 69 E C 2.394 178.967 176.600 -0.045 0.000 0.982 69 E CA 1.177 57.607 56.400 0.050 0.000 0.800 69 E CB -0.606 29.105 29.700 0.017 0.000 0.756 69 E HN 0.219 nan 8.360 nan 0.000 0.449 70 S N -0.008 115.620 115.700 -0.119 0.000 2.399 70 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 70 S C 0.212 174.407 174.600 -0.674 0.000 1.022 70 S CA 0.952 58.916 58.200 -0.394 0.000 0.983 70 S CB -0.135 62.792 63.200 -0.455 0.000 0.803 70 S HN 0.228 nan 8.310 nan 0.000 0.480 71 Y N -0.048 120.241 120.300 -0.018 0.000 2.662 71 Y HA 0.365 4.915 4.550 0.000 0.000 0.358 71 Y C -2.351 173.553 175.900 0.008 0.000 1.041 71 Y CA -2.438 55.645 58.100 -0.027 0.000 1.184 71 Y CB 0.691 39.095 38.460 -0.094 0.000 1.114 71 Y HN 0.060 nan 8.280 nan 0.000 0.650 72 P HA -0.173 nan 4.420 nan 0.000 0.220 72 P C 1.051 178.438 177.300 0.145 0.000 1.144 72 P CA 1.476 64.654 63.100 0.131 0.000 0.800 72 P CB 0.512 32.263 31.700 0.085 0.000 0.772 73 E N -1.354 118.925 120.200 0.131 0.000 2.479 73 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 73 E C 1.629 178.291 176.600 0.104 0.000 1.049 73 E CA -0.050 56.418 56.400 0.113 0.000 0.870 73 E CB -0.497 29.261 29.700 0.097 0.000 0.944 73 E HN 0.198 nan 8.360 nan 0.000 0.492 74 L N 1.160 122.440 121.223 0.096 0.000 2.042 74 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 74 L C 2.059 179.001 176.870 0.120 0.000 1.076 74 L CA 1.830 56.684 54.840 0.023 0.000 0.749 74 L CB -0.500 41.475 42.059 -0.141 0.000 0.893 74 L HN 0.167 nan 8.230 nan 0.000 0.432 75 H N -1.043 118.178 119.070 0.251 0.000 2.319 75 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 75 H C 2.106 177.441 175.328 0.011 0.000 1.092 75 H CA 2.053 58.213 56.048 0.186 0.000 1.302 75 H CB -0.657 29.163 29.762 0.097 0.000 1.373 75 H HN 0.350 nan 8.280 nan 0.000 0.497 76 T N 1.870 116.506 114.554 0.137 0.000 2.746 76 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 76 T C 2.224 176.888 174.700 -0.060 0.000 1.039 76 T CA 1.075 63.184 62.100 0.015 0.000 1.142 76 T CB -0.461 68.426 68.868 0.030 0.000 0.866 76 T HN 0.074 nan 8.240 nan 0.000 0.444 77 L N 1.433 122.645 121.223 -0.019 0.000 1.989 77 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 77 L C 2.427 179.228 176.870 -0.116 0.000 1.071 77 L CA 1.660 56.467 54.840 -0.056 0.000 0.749 77 L CB -0.837 41.238 42.059 0.027 0.000 0.890 77 L HN 0.091 nan 8.230 nan 0.000 0.431 78 V N 0.230 120.117 119.914 -0.046 0.000 2.427 78 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 78 V C 2.524 178.500 176.094 -0.197 0.000 1.051 78 V CA 1.954 64.216 62.300 -0.063 0.000 1.048 78 V CB -1.063 30.782 31.823 0.037 0.000 0.666 78 V HN 0.613 nan 8.190 nan 0.000 0.456 79 N N 0.292 118.847 118.700 -0.243 0.000 2.120 79 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 79 N C 1.882 177.234 175.510 -0.263 0.000 1.024 79 N CA 1.803 54.688 53.050 -0.274 0.000 0.852 79 N CB 0.037 38.380 38.487 -0.239 0.000 1.003 79 N HN 0.626 nan 8.380 nan 0.000 0.424 80 E N 0.389 120.385 120.200 -0.339 0.000 2.110 80 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 80 E C 2.034 178.284 176.600 -0.583 0.000 0.988 80 E CA 0.930 57.020 56.400 -0.517 0.000 0.804 80 E CB -0.098 29.100 29.700 -0.837 0.000 0.745 80 E HN 0.404 nan 8.360 nan 0.000 0.458 81 A N 1.387 123.909 122.820 -0.497 0.000 1.858 81 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 81 A C 2.605 180.138 177.584 -0.085 0.000 1.190 81 A CA 1.912 53.832 52.037 -0.195 0.000 0.617 81 A CB -1.043 17.932 19.000 -0.042 0.000 0.827 81 A HN 0.233 nan 8.150 nan 0.000 0.443 82 V N -2.072 117.776 119.914 -0.110 0.000 2.490 82 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 82 V C 2.007 178.060 176.094 -0.068 0.000 1.061 82 V CA 2.356 64.612 62.300 -0.074 0.000 1.064 82 V CB -0.916 30.848 31.823 -0.100 0.000 0.670 82 V HN 0.489 nan 8.190 nan 0.000 0.461 83 K N 0.924 121.262 120.400 -0.102 0.000 2.211 83 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 83 K C 2.359 178.942 176.600 -0.028 0.000 1.050 83 K CA 1.269 57.512 56.287 -0.072 0.000 0.945 83 K CB -0.394 32.050 32.500 -0.094 0.000 0.732 83 K HN 0.592 nan 8.250 nan 0.000 0.451 84 A N 0.969 123.784 122.820 -0.009 0.000 1.968 84 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 84 A C 1.984 179.600 177.584 0.053 0.000 1.169 84 A CA 1.027 53.108 52.037 0.072 0.000 0.638 84 A CB -0.371 18.754 19.000 0.209 0.000 0.812 84 A HN 0.144 nan 8.150 nan 0.000 0.446 85 L N -0.752 120.491 121.223 0.033 0.000 2.109 85 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 85 L C 2.775 179.653 176.870 0.014 0.000 1.086 85 L CA 1.217 56.074 54.840 0.028 0.000 0.760 85 L CB -0.304 41.771 42.059 0.026 0.000 0.910 85 L HN 0.286 nan 8.230 nan 0.000 0.437 86 S N -0.039 115.662 115.700 0.001 0.000 2.382 86 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 86 S C 2.191 176.792 174.600 0.001 0.000 1.027 86 S CA 1.199 59.396 58.200 -0.005 0.000 0.991 86 S CB -0.249 62.941 63.200 -0.016 0.000 0.823 86 S HN 0.495 nan 8.310 nan 0.000 0.469 87 A N 1.470 124.296 122.820 0.008 0.000 1.933 87 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 87 A C 2.333 179.926 177.584 0.015 0.000 1.175 87 A CA 1.612 53.657 52.037 0.014 0.000 0.628 87 A CB -0.982 18.033 19.000 0.025 0.000 0.814 87 A HN 0.509 nan 8.150 nan 0.000 0.444 88 A N -0.147 122.685 122.820 0.020 0.000 1.933 88 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 88 A C 2.079 179.668 177.584 0.008 0.000 1.175 88 A CA 1.734 53.782 52.037 0.018 0.000 0.628 88 A CB -0.403 18.612 19.000 0.025 0.000 0.814 88 A HN 0.545 nan 8.150 nan 0.000 0.444 89 K N -0.382 120.020 120.400 0.004 0.000 2.103 89 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 89 K C 1.808 178.404 176.600 -0.007 0.000 1.048 89 K CA 1.214 57.498 56.287 -0.004 0.000 0.930 89 K CB -0.253 32.243 32.500 -0.006 0.000 0.716 89 K HN 0.429 nan 8.250 nan 0.000 0.444 90 A N 0.698 123.516 122.820 -0.004 0.000 2.278 90 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 90 A C 0.544 178.127 177.584 -0.003 0.000 1.213 90 A CA 0.054 52.088 52.037 -0.005 0.000 0.840 90 A CB 0.132 19.129 19.000 -0.004 0.000 0.866 90 A HN 0.137 nan 8.150 nan 0.000 0.489 91 S N -1.632 114.068 115.700 0.000 0.000 2.569 91 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 91 S C 0.710 175.312 174.600 0.004 0.000 1.111 91 S CA 0.338 58.540 58.200 0.003 0.000 0.887 91 S CB 1.521 64.726 63.200 0.008 0.000 1.095 91 S HN 0.530 nan 8.310 nan 0.000 0.476 92 T N -0.701 113.857 114.554 0.007 0.000 3.054 92 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 92 T C 0.047 174.758 174.700 0.019 0.000 1.035 92 T CA -0.129 61.978 62.100 0.012 0.000 0.941 92 T CB -0.175 68.702 68.868 0.015 0.000 1.026 92 T HN 0.483 nan 8.240 nan 0.000 0.533 93 D N 2.957 123.366 120.400 0.016 0.000 2.336 93 D HA 0.245 4.885 4.640 -0.000 0.000 0.249 93 D C -1.680 174.630 176.300 0.017 0.000 1.213 93 D CA -2.496 51.513 54.000 0.016 0.000 0.870 93 D CB 1.798 42.606 40.800 0.013 0.000 1.076 93 D HN 0.014 nan 8.370 nan 0.000 0.483 94 P HA -0.141 nan 4.420 nan 0.000 0.220 94 P C 0.908 178.216 177.300 0.013 0.000 1.144 94 P CA 1.135 64.245 63.100 0.018 0.000 0.800 94 P CB 0.200 31.911 31.700 0.018 0.000 0.772 95 A N -0.294 122.532 122.820 0.010 0.000 1.972 95 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 95 A C 2.262 179.851 177.584 0.008 0.000 1.169 95 A CA 2.408 54.447 52.037 0.005 0.000 0.635 95 A CB -1.891 17.111 19.000 0.003 0.000 0.810 95 A HN 0.357 nan 8.150 nan 0.000 0.446 96 T N -2.973 111.590 114.554 0.015 0.000 2.857 96 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 96 T C 1.882 176.599 174.700 0.029 0.000 1.048 96 T CA 1.521 63.635 62.100 0.024 0.000 1.139 96 T CB -0.761 68.121 68.868 0.024 0.000 0.874 96 T HN 0.370 nan 8.240 nan 0.000 0.455 97 G N 0.834 109.648 108.800 0.024 0.000 2.408 97 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.217 97 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.217 97 G C 1.644 176.558 174.900 0.023 0.000 1.150 97 G CA 0.865 45.981 45.100 0.027 0.000 0.776 97 G HN 0.533 nan 8.290 nan 0.000 0.542 98 Q N 0.718 120.524 119.800 0.011 0.000 2.119 98 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 98 Q C 2.345 178.333 176.000 -0.019 0.000 0.972 98 Q CA 1.791 57.592 55.803 -0.003 0.000 0.847 98 Q CB -0.337 28.394 28.738 -0.011 0.000 0.903 98 Q HN 0.532 nan 8.270 nan 0.000 0.433 99 K N -0.838 119.551 120.400 -0.018 0.000 2.057 99 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 99 K C 1.833 178.434 176.600 0.001 0.000 1.049 99 K CA 1.262 57.515 56.287 -0.056 0.000 0.931 99 K CB -0.280 32.216 32.500 -0.007 0.000 0.714 99 K HN 0.259 nan 8.250 nan 0.000 0.440 100 A N 1.197 124.069 122.820 0.087 0.000 1.898 100 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 100 A C 2.096 179.747 177.584 0.112 0.000 1.181 100 A CA 1.163 53.292 52.037 0.154 0.000 0.620 100 A CB -0.554 18.508 19.000 0.103 0.000 0.819 100 A HN 0.318 nan 8.150 nan 0.000 0.442 101 L N -0.396 120.858 121.223 0.052 0.000 2.083 101 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 101 L C 1.996 178.877 176.870 0.018 0.000 1.083 101 L CA 1.355 56.215 54.840 0.034 0.000 0.752 101 L CB -0.551 41.517 42.059 0.016 0.000 0.899 101 L HN 0.328 nan 8.230 nan 0.000 0.433 102 D N -0.907 119.471 120.400 -0.036 0.000 2.117 102 D HA -0.193 4.446 4.640 -0.000 0.000 0.198 102 D C 2.077 178.338 176.300 -0.066 0.000 0.982 102 D CA 1.390 55.333 54.000 -0.095 0.000 0.828 102 D CB -0.179 40.495 40.800 -0.210 0.000 0.967 102 D HN 0.268 nan 8.370 nan 0.000 0.464 103 Y N 0.961 121.271 120.300 0.017 0.000 2.200 103 Y HA -0.038 4.512 4.550 -0.000 0.000 0.290 103 Y C 2.440 178.355 175.900 0.024 0.000 1.137 103 Y CA 0.314 58.426 58.100 0.019 0.000 1.163 103 Y CB -0.541 37.928 38.460 0.015 0.000 0.988 103 Y HN -0.043 nan 8.280 nan 0.000 0.518 104 I N -0.579 120.098 120.570 0.179 0.000 2.286 104 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 104 I C 2.513 178.681 176.117 0.084 0.000 1.115 104 I CA 1.249 62.615 61.300 0.109 0.000 1.392 104 I CB -0.555 37.490 38.000 0.074 0.000 1.065 104 I HN 0.168 nan 8.210 nan 0.000 0.418 105 A N 0.046 122.908 122.820 0.071 0.000 1.972 105 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 105 A C 2.250 179.880 177.584 0.077 0.000 1.169 105 A CA 1.426 53.500 52.037 0.063 0.000 0.635 105 A CB -0.471 18.551 19.000 0.038 0.000 0.810 105 A HN 0.493 nan 8.150 nan 0.000 0.446 106 Q N -0.628 119.223 119.800 0.084 0.000 2.123 106 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 106 Q C 1.974 178.022 176.000 0.080 0.000 0.966 106 Q CA 1.341 57.194 55.803 0.084 0.000 0.845 106 Q CB -0.267 28.536 28.738 0.108 0.000 0.907 106 Q HN 0.738 nan 8.270 nan 0.000 0.439 107 I N 0.945 121.573 120.570 0.098 0.000 2.252 107 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 107 I C 2.042 178.234 176.117 0.124 0.000 1.102 107 I CA 1.374 62.738 61.300 0.106 0.000 1.385 107 I CB -0.239 37.841 38.000 0.134 0.000 1.064 107 I HN 0.214 nan 8.210 nan 0.000 0.414 108 D N 1.069 121.526 120.400 0.096 0.000 2.133 108 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 108 D C 2.158 178.608 176.300 0.250 0.000 0.997 108 D CA 1.588 55.656 54.000 0.114 0.000 0.840 108 D CB 0.114 40.999 40.800 0.141 0.000 0.947 108 D HN 0.169 nan 8.370 nan 0.000 0.452 109 K N -0.278 120.236 120.400 0.191 0.000 2.026 109 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 109 K C 2.276 178.936 176.600 0.100 0.000 1.048 109 K CA 1.115 57.510 56.287 0.179 0.000 0.929 109 K CB -0.103 32.460 32.500 0.104 0.000 0.713 109 K HN 0.295 nan 8.250 nan 0.000 0.439 110 I N 0.316 120.876 120.570 -0.016 0.000 2.315 110 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 110 I C 2.206 178.258 176.117 -0.109 0.000 1.117 110 I CA 0.920 62.067 61.300 -0.256 0.000 1.404 110 I CB -0.231 37.494 38.000 -0.459 0.000 1.071 110 I HN 0.083 nan 8.210 nan 0.000 0.419 111 F N 1.079 120.976 119.950 -0.088 0.000 2.065 111 F HA -0.274 4.253 4.527 0.000 0.000 0.298 111 F C 2.083 177.667 175.800 -0.361 0.000 1.112 111 F CA 1.773 59.626 58.000 -0.247 0.000 1.212 111 F CB -0.536 38.139 39.000 -0.542 0.000 0.975 111 F HN -0.009 nan 8.300 nan 0.000 0.476 112 W N 0.671 122.032 121.300 0.102 0.000 2.402 112 W HA -0.108 4.551 4.660 -0.001 0.000 0.286 112 W C 2.448 178.912 176.519 -0.091 0.000 1.221 112 W CA 0.738 58.074 57.345 -0.014 0.000 1.257 112 W CB -0.294 29.226 29.460 0.099 0.000 1.120 112 W HN -0.025 nan 8.180 nan 0.000 0.551 113 E N -0.104 120.152 120.200 0.093 0.000 2.077 113 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 113 E C 2.250 178.861 176.600 0.019 0.000 0.989 113 E CA 2.210 58.649 56.400 0.066 0.000 0.800 113 E CB -0.939 28.790 29.700 0.049 0.000 0.746 113 E HN 0.353 nan 8.360 nan 0.000 0.452 114 T N -0.525 113.966 114.554 -0.105 0.000 2.833 114 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 114 T C 1.722 176.345 174.700 -0.129 0.000 1.054 114 T CA 0.781 62.798 62.100 -0.138 0.000 1.135 114 T CB 0.053 68.646 68.868 -0.458 0.000 0.869 114 T HN -0.079 nan 8.240 nan 0.000 0.466 115 K N 1.475 121.739 120.400 -0.227 0.000 2.097 115 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 115 K C 2.265 178.873 176.600 0.015 0.000 1.050 115 K CA 1.104 57.299 56.287 -0.153 0.000 0.938 115 K CB -0.174 32.205 32.500 -0.202 0.000 0.718 115 K HN 0.473 nan 8.250 nan 0.000 0.442 116 K N 0.510 120.945 120.400 0.057 0.000 2.365 116 K HA 0.079 4.399 4.320 -0.000 0.000 0.197 116 K C 1.133 177.768 176.600 0.060 0.000 1.042 116 K CA 0.112 56.444 56.287 0.075 0.000 0.987 116 K CB 0.132 32.686 32.500 0.091 0.000 0.779 116 K HN 0.055 nan 8.250 nan 0.000 0.484 117 A N 0.000 122.855 122.820 0.059 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.074 52.037 0.062 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