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 1q0d_1_A 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 0.000 175.280 175.328 -0.080 0.000 0.993 1 H CA 0.000 55.808 56.048 -0.400 0.000 1.023 1 H CB 0.000 29.596 29.762 -0.277 0.000 1.292 2 C N 0.052 119.401 119.300 0.081 0.000 2.697 2 C HA 0.410 4.869 4.460 -0.001 0.000 0.267 2 C C 0.934 175.946 174.990 0.036 0.000 1.278 2 C CA 0.459 59.461 59.018 -0.026 0.000 1.708 2 C CB -0.256 27.490 27.740 0.011 0.000 1.860 2 C HN 0.556 nan 8.230 nan 0.000 0.589 3 D N -0.917 119.526 120.400 0.072 0.000 3.090 3 D HA -0.164 4.475 4.640 -0.001 0.000 0.215 3 D C 0.644 176.982 176.300 0.064 0.000 1.140 3 D CA 0.929 54.981 54.000 0.086 0.000 0.937 3 D CB -1.392 39.456 40.800 0.080 0.000 1.108 3 D HN 0.515 nan 8.370 nan 0.000 0.420 4 L N 0.797 122.050 121.223 0.051 0.000 2.017 4 L HA 0.130 4.470 4.340 -0.001 0.000 0.208 4 L C -1.016 175.880 176.870 0.042 0.000 1.073 4 L CA 1.639 56.502 54.840 0.039 0.000 0.745 4 L CB -1.318 40.760 42.059 0.030 0.000 0.894 4 L HN 0.179 nan 8.230 nan 0.000 0.432 5 P HA 0.148 nan 4.420 nan 0.000 0.279 5 P C 0.301 177.619 177.300 0.031 0.000 1.252 5 P CA -0.055 63.082 63.100 0.061 0.000 0.811 5 P CB 1.336 33.097 31.700 0.102 0.000 1.035 6 C N -2.181 117.115 119.300 -0.007 0.000 2.865 6 C HA 0.549 5.008 4.460 -0.001 0.000 0.280 6 C C 1.582 176.540 174.990 -0.053 0.000 1.255 6 C CA 0.422 59.421 59.018 -0.033 0.000 1.705 6 C CB -1.029 26.683 27.740 -0.046 0.000 2.080 6 C HN 0.802 nan 8.230 nan 0.000 0.591 7 G N 0.985 109.757 108.800 -0.046 0.000 2.162 7 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.260 7 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.260 7 G C -0.118 174.765 174.900 -0.029 0.000 0.976 7 G CA 0.400 45.528 45.100 0.047 0.000 0.655 7 G HN 0.931 nan 8.290 nan 0.000 0.533 8 V N 0.678 120.412 119.914 -0.300 0.000 2.347 8 V HA 0.747 4.866 4.120 -0.001 0.000 0.280 8 V C -0.328 175.395 176.094 -0.619 0.000 1.021 8 V CA -0.657 61.435 62.300 -0.346 0.000 0.847 8 V CB 0.851 32.441 31.823 -0.388 0.000 0.990 8 V HN 0.278 nan 8.190 nan 0.000 0.444 9 Y N 2.102 122.282 120.300 -0.200 0.000 2.562 9 Y HA 0.708 5.258 4.550 0.000 0.000 0.345 9 Y C -0.423 175.232 175.900 -0.409 0.000 1.045 9 Y CA -1.002 56.926 58.100 -0.287 0.000 1.028 9 Y CB 2.410 40.696 38.460 -0.289 0.000 1.297 9 Y HN 0.543 nan 8.280 nan 0.000 0.463 10 D N 1.704 121.859 120.400 -0.409 0.000 2.726 10 D HA 0.238 4.877 4.640 -0.001 0.000 0.203 10 D C -2.584 173.388 176.300 -0.546 0.000 1.297 10 D CA -1.644 52.025 54.000 -0.552 0.000 0.863 10 D CB 2.731 43.433 40.800 -0.164 0.000 1.669 10 D HN 0.131 nan 8.370 nan 0.000 0.561 11 P HA -0.016 nan 4.420 nan 0.000 0.226 11 P C 1.080 178.264 177.300 -0.193 0.000 1.146 11 P CA 0.879 63.732 63.100 -0.413 0.000 0.773 11 P CB 0.301 31.775 31.700 -0.377 0.000 0.772 12 A N -0.136 122.598 122.820 -0.144 0.000 1.986 12 A HA -0.295 4.024 4.320 -0.001 0.000 0.220 12 A C 2.198 179.713 177.584 -0.116 0.000 1.171 12 A CA 1.584 53.578 52.037 -0.071 0.000 0.640 12 A CB -1.072 17.911 19.000 -0.028 0.000 0.811 12 A HN 0.239 nan 8.150 nan 0.000 0.451 13 Q N -0.765 118.903 119.800 -0.221 0.000 2.061 13 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 13 Q C 2.492 178.327 176.000 -0.274 0.000 0.984 13 Q CA 1.555 57.123 55.803 -0.391 0.000 0.846 13 Q CB -0.399 27.862 28.738 -0.796 0.000 0.902 13 Q HN 0.706 nan 8.270 nan 0.000 0.421 14 A N 1.251 123.985 122.820 -0.143 0.000 1.898 14 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 14 A C 2.063 179.677 177.584 0.050 0.000 1.181 14 A CA 1.387 53.464 52.037 0.067 0.000 0.620 14 A CB -0.529 18.515 19.000 0.073 0.000 0.819 14 A HN 0.226 nan 8.150 nan 0.000 0.442 15 R N -0.139 120.365 120.500 0.008 0.000 2.083 15 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 15 R C 1.968 178.283 176.300 0.024 0.000 1.137 15 R CA 1.923 58.036 56.100 0.021 0.000 0.951 15 R CB -0.451 29.857 30.300 0.013 0.000 0.851 15 R HN 0.566 nan 8.270 nan 0.000 0.434 16 I N 1.004 121.581 120.570 0.011 0.000 2.208 16 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 16 I C 2.229 178.371 176.117 0.040 0.000 1.097 16 I CA 1.226 62.538 61.300 0.019 0.000 1.363 16 I CB -0.339 37.665 38.000 0.007 0.000 1.051 16 I HN 0.209 nan 8.210 nan 0.000 0.413 17 E N 1.020 121.260 120.200 0.066 0.000 2.106 17 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 17 E C 2.359 178.997 176.600 0.063 0.000 0.984 17 E CA 1.412 57.862 56.400 0.082 0.000 0.806 17 E CB -0.317 29.466 29.700 0.139 0.000 0.750 17 E HN 0.505 nan 8.360 nan 0.000 0.458 18 A N 1.398 124.255 122.820 0.063 0.000 1.972 18 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 18 A C 2.025 179.633 177.584 0.039 0.000 1.169 18 A CA 1.416 53.484 52.037 0.052 0.000 0.635 18 A CB -0.395 18.638 19.000 0.055 0.000 0.810 18 A HN 0.207 nan 8.150 nan 0.000 0.446 19 E N -0.222 119.999 120.200 0.035 0.000 2.106 19 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 19 E C 2.252 178.869 176.600 0.029 0.000 0.984 19 E CA 1.230 57.647 56.400 0.028 0.000 0.806 19 E CB -0.129 29.585 29.700 0.024 0.000 0.750 19 E HN 0.570 nan 8.360 nan 0.000 0.458 20 S N 0.392 116.112 115.700 0.033 0.000 2.382 20 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 20 S C 2.191 176.808 174.600 0.028 0.000 1.027 20 S CA 0.727 58.946 58.200 0.032 0.000 0.991 20 S CB -0.101 63.119 63.200 0.033 0.000 0.823 20 S HN 0.059 nan 8.310 nan 0.000 0.469 21 V N 2.015 121.946 119.914 0.028 0.000 2.287 21 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 21 V C 2.429 178.536 176.094 0.022 0.000 1.053 21 V CA 1.923 64.236 62.300 0.022 0.000 1.027 21 V CB -0.513 31.325 31.823 0.025 0.000 0.646 21 V HN 0.445 nan 8.190 nan 0.000 0.447 22 K N 0.026 120.441 120.400 0.024 0.000 2.057 22 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 22 K C 2.216 178.833 176.600 0.028 0.000 1.049 22 K CA 1.461 57.761 56.287 0.023 0.000 0.931 22 K CB -0.333 32.179 32.500 0.019 0.000 0.714 22 K HN 0.418 nan 8.250 nan 0.000 0.440 23 A N 1.411 124.250 122.820 0.031 0.000 1.908 23 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 23 A C 2.062 179.679 177.584 0.055 0.000 1.181 23 A CA 1.552 53.613 52.037 0.040 0.000 0.627 23 A CB -0.580 18.443 19.000 0.039 0.000 0.818 23 A HN 0.359 nan 8.150 nan 0.000 0.445 24 I N -0.684 119.914 120.570 0.047 0.000 2.315 24 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 24 I C 2.765 178.915 176.117 0.055 0.000 1.117 24 I CA 1.438 62.768 61.300 0.050 0.000 1.404 24 I CB -0.460 37.544 38.000 0.007 0.000 1.071 24 I HN 0.446 nan 8.210 nan 0.000 0.419 25 Q N 0.609 120.432 119.800 0.038 0.000 2.084 25 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 25 Q C 2.085 178.118 176.000 0.056 0.000 0.978 25 Q CA 1.544 57.370 55.803 0.037 0.000 0.844 25 Q CB -0.141 28.612 28.738 0.024 0.000 0.898 25 Q HN 0.555 nan 8.270 nan 0.000 0.426 26 E N 0.888 121.120 120.200 0.054 0.000 2.077 26 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 26 E C 1.905 178.551 176.600 0.078 0.000 0.989 26 E CA 0.960 57.392 56.400 0.053 0.000 0.800 26 E CB 0.007 29.732 29.700 0.041 0.000 0.746 26 E HN 0.257 nan 8.360 nan 0.000 0.452 27 K N 0.316 120.787 120.400 0.118 0.000 2.097 27 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 27 K C 2.131 178.895 176.600 0.274 0.000 1.050 27 K CA 1.149 57.544 56.287 0.180 0.000 0.938 27 K CB -0.082 32.594 32.500 0.295 0.000 0.718 27 K HN 0.134 nan 8.250 nan 0.000 0.442 28 M N 0.301 120.060 119.600 0.265 0.000 2.279 28 M HA -0.115 4.364 4.480 -0.001 0.000 0.264 28 M C 2.306 178.699 176.300 0.155 0.000 1.062 28 M CA 1.288 56.740 55.300 0.253 0.000 1.099 28 M CB -0.254 32.410 32.600 0.106 0.000 1.394 28 M HN 0.186 nan 8.290 nan 0.000 0.426 29 A N 0.129 123.010 122.820 0.100 0.000 1.968 29 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 29 A C 2.257 179.870 177.584 0.049 0.000 1.169 29 A CA 1.637 53.711 52.037 0.061 0.000 0.638 29 A CB -0.539 18.486 19.000 0.042 0.000 0.812 29 A HN 0.479 nan 8.150 nan 0.000 0.446 30 A N -1.169 121.678 122.820 0.046 0.000 2.147 30 A HA 0.165 4.484 4.320 -0.001 0.000 0.211 30 A C 0.817 178.390 177.584 -0.019 0.000 1.160 30 A CA 0.463 52.505 52.037 0.007 0.000 0.781 30 A CB -0.066 18.928 19.000 -0.011 0.000 0.842 30 A HN 0.385 nan 8.150 nan 0.000 0.475 31 N N 0.860 119.559 118.700 -0.002 0.000 2.531 31 N HA 0.165 4.905 4.740 -0.001 0.000 0.268 31 N C -0.837 174.730 175.510 0.094 0.000 1.023 31 N CA -0.245 52.774 53.050 -0.051 0.000 0.896 31 N CB 1.371 39.638 38.487 -0.367 0.000 1.233 31 N HN 0.248 nan 8.380 nan 0.000 0.512 32 D N 1.149 121.587 120.400 0.064 0.000 2.340 32 D HA -0.030 4.609 4.640 -0.001 0.000 0.220 32 D C -0.067 176.291 176.300 0.097 0.000 1.039 32 D CA -0.233 53.818 54.000 0.084 0.000 0.866 32 D CB -0.266 40.562 40.800 0.047 0.000 0.913 32 D HN 0.499 nan 8.370 nan 0.000 0.523 33 D N 0.230 120.699 120.400 0.115 0.000 2.533 33 D HA -0.094 4.545 4.640 -0.001 0.000 0.236 33 D C 1.355 177.747 176.300 0.153 0.000 1.137 33 D CA -0.335 53.745 54.000 0.133 0.000 0.867 33 D CB 0.684 41.572 40.800 0.147 0.000 1.170 33 D HN -0.058 nan 8.370 nan 0.000 0.474 34 L N 4.767 126.044 121.223 0.089 0.000 1.990 34 L HA -0.208 4.132 4.340 -0.001 0.000 0.213 34 L C 1.581 178.409 176.870 -0.070 0.000 1.072 34 L CA 2.070 56.897 54.840 -0.022 0.000 0.755 34 L CB -0.946 41.040 42.059 -0.121 0.000 0.889 34 L HN 0.676 nan 8.230 nan 0.000 0.432 35 H N -2.113 117.000 119.070 0.072 0.000 2.387 35 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 35 H C 1.755 177.130 175.328 0.079 0.000 1.090 35 H CA 2.054 58.139 56.048 0.061 0.000 1.332 35 H CB -0.390 29.409 29.762 0.062 0.000 1.386 35 H HN 0.443 nan 8.280 nan 0.000 0.516 36 F N 1.535 121.547 119.950 0.103 0.000 2.146 36 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 36 F C 2.125 177.941 175.800 0.028 0.000 1.096 36 F CA 1.137 59.172 58.000 0.058 0.000 1.275 36 F CB -0.066 38.961 39.000 0.044 0.000 1.008 36 F HN 0.032 nan 8.300 nan 0.000 0.480 37 Q N 0.582 120.382 119.800 -0.000 0.000 2.135 37 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 37 Q C 2.496 178.403 176.000 -0.154 0.000 0.981 37 Q CA 2.035 57.781 55.803 -0.094 0.000 0.856 37 Q CB -0.569 28.171 28.738 0.003 0.000 0.902 37 Q HN 0.532 nan 8.270 nan 0.000 0.425 38 I N 0.174 120.674 120.570 -0.116 0.000 2.202 38 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 38 I C 2.518 178.560 176.117 -0.124 0.000 1.091 38 I CA 1.074 62.311 61.300 -0.105 0.000 1.368 38 I CB -0.238 37.709 38.000 -0.088 0.000 1.058 38 I HN 0.138 nan 8.210 nan 0.000 0.410 39 R N 0.781 121.195 120.500 -0.144 0.000 2.081 39 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 39 R C 2.432 178.589 176.300 -0.239 0.000 1.131 39 R CA 1.489 57.496 56.100 -0.154 0.000 0.960 39 R CB -0.490 29.739 30.300 -0.117 0.000 0.856 39 R HN 0.369 nan 8.270 nan 0.000 0.436 40 A N 0.431 122.994 122.820 -0.429 0.000 1.930 40 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 40 A C 2.155 179.614 177.584 -0.210 0.000 1.175 40 A CA 1.769 53.558 52.037 -0.412 0.000 0.627 40 A CB -0.645 17.970 19.000 -0.643 0.000 0.815 40 A HN 0.248 nan 8.150 nan 0.000 0.443 41 T N -0.369 114.082 114.554 -0.172 0.000 2.737 41 T HA -0.108 4.242 4.350 -0.001 0.000 0.265 41 T C 1.910 176.562 174.700 -0.079 0.000 1.038 41 T CA 1.540 63.579 62.100 -0.102 0.000 1.144 41 T CB -0.440 68.378 68.868 -0.082 0.000 0.866 41 T HN 0.143 nan 8.240 nan 0.000 0.434 42 V N 1.538 121.403 119.914 -0.082 0.000 2.287 42 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 42 V C 2.392 178.455 176.094 -0.052 0.000 1.053 42 V CA 1.646 63.911 62.300 -0.059 0.000 1.027 42 V CB -0.592 31.199 31.823 -0.053 0.000 0.646 42 V HN 0.488 nan 8.190 nan 0.000 0.447 43 I N -0.291 120.241 120.570 -0.065 0.000 2.252 43 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 43 I C 2.549 178.644 176.117 -0.037 0.000 1.102 43 I CA 1.745 63.017 61.300 -0.047 0.000 1.385 43 I CB -0.433 37.535 38.000 -0.054 0.000 1.064 43 I HN 0.295 nan 8.210 nan 0.000 0.414 44 K N 1.280 121.651 120.400 -0.048 0.000 2.097 44 K HA -0.266 4.053 4.320 -0.001 0.000 0.206 44 K C 2.042 178.630 176.600 -0.020 0.000 1.049 44 K CA 1.730 58.000 56.287 -0.030 0.000 0.933 44 K CB 0.004 32.483 32.500 -0.036 0.000 0.717 44 K HN 0.071 nan 8.250 nan 0.000 0.442 45 E N 0.822 121.005 120.200 -0.027 0.000 2.085 45 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 45 E C 1.974 178.564 176.600 -0.017 0.000 0.994 45 E CA 1.772 58.159 56.400 -0.022 0.000 0.801 45 E CB 0.049 29.733 29.700 -0.027 0.000 0.743 45 E HN 0.420 nan 8.360 nan 0.000 0.453 46 Q N -0.634 119.154 119.800 -0.020 0.000 2.079 46 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 46 Q C 2.139 178.135 176.000 -0.007 0.000 0.974 46 Q CA 1.153 56.946 55.803 -0.018 0.000 0.840 46 Q CB -0.045 28.682 28.738 -0.019 0.000 0.898 46 Q HN 0.089 nan 8.270 nan 0.000 0.430 47 R N 0.507 121.008 120.500 0.002 0.000 2.115 47 R HA 0.022 4.362 4.340 -0.001 0.000 0.226 47 R C 2.044 178.360 176.300 0.028 0.000 1.100 47 R CA 1.221 57.333 56.100 0.021 0.000 0.980 47 R CB -1.065 29.250 30.300 0.025 0.000 0.875 47 R HN 0.271 nan 8.270 nan 0.000 0.445 48 A N 1.247 124.077 122.820 0.017 0.000 1.930 48 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 48 A C 2.172 179.768 177.584 0.019 0.000 1.175 48 A CA 1.606 53.657 52.037 0.022 0.000 0.627 48 A CB -0.302 18.706 19.000 0.013 0.000 0.815 48 A HN 0.288 nan 8.150 nan 0.000 0.443 49 E N 0.343 120.545 120.200 0.004 0.000 2.077 49 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 49 E C 1.792 178.388 176.600 -0.007 0.000 0.989 49 E CA 1.283 57.680 56.400 -0.005 0.000 0.800 49 E CB -0.437 29.250 29.700 -0.022 0.000 0.746 49 E HN 0.587 nan 8.360 nan 0.000 0.452 50 L N -0.126 121.086 121.223 -0.019 0.000 2.046 50 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 50 L C 2.527 179.363 176.870 -0.055 0.000 1.077 50 L CA 1.109 55.906 54.840 -0.071 0.000 0.747 50 L CB -0.599 41.448 42.059 -0.020 0.000 0.896 50 L HN 0.238 nan 8.230 nan 0.000 0.432 51 A N 0.187 123.048 122.820 0.069 0.000 1.902 51 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 51 A C 2.320 179.960 177.584 0.093 0.000 1.181 51 A CA 1.765 53.883 52.037 0.135 0.000 0.623 51 A CB -0.348 18.714 19.000 0.102 0.000 0.818 51 A HN 0.326 nan 8.150 nan 0.000 0.443 52 K N -1.516 118.916 120.400 0.053 0.000 2.057 52 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 52 K C 2.104 178.733 176.600 0.049 0.000 1.049 52 K CA 1.567 57.879 56.287 0.042 0.000 0.931 52 K CB -0.342 32.173 32.500 0.024 0.000 0.714 52 K HN 0.719 nan 8.250 nan 0.000 0.440 53 H N 0.856 119.884 119.070 -0.070 0.000 2.319 53 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 53 H C 1.957 177.262 175.328 -0.037 0.000 1.092 53 H CA 1.852 57.842 56.048 -0.096 0.000 1.302 53 H CB -0.068 29.562 29.762 -0.220 0.000 1.373 53 H HN 0.257 nan 8.280 nan 0.000 0.497 54 H N -0.065 118.959 119.070 -0.077 0.000 2.387 54 H HA -0.091 4.463 4.556 -0.003 0.000 0.299 54 H C 2.599 177.892 175.328 -0.058 0.000 1.090 54 H CA 1.498 57.479 56.048 -0.111 0.000 1.332 54 H CB -0.293 29.462 29.762 -0.013 0.000 1.386 54 H HN 0.371 nan 8.280 nan 0.000 0.516 55 L N 0.331 121.621 121.223 0.112 0.000 2.109 55 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 55 L C 2.123 179.090 176.870 0.161 0.000 1.086 55 L CA 0.911 55.822 54.840 0.118 0.000 0.760 55 L CB -0.234 41.878 42.059 0.089 0.000 0.910 55 L HN 0.093 nan 8.230 nan 0.000 0.437 56 D N -0.138 120.323 120.400 0.103 0.000 2.117 56 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 56 D C 2.319 178.781 176.300 0.269 0.000 0.987 56 D CA 1.080 55.194 54.000 0.189 0.000 0.829 56 D CB -0.161 40.712 40.800 0.121 0.000 0.961 56 D HN 0.089 nan 8.370 nan 0.000 0.460 57 V N 0.997 120.963 119.914 0.086 0.000 2.343 57 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 57 V C 2.632 178.854 176.094 0.214 0.000 1.051 57 V CA 1.039 63.408 62.300 0.116 0.000 1.036 57 V CB -0.409 31.415 31.823 0.002 0.000 0.654 57 V HN 0.203 nan 8.190 nan 0.000 0.451 58 L N -1.545 119.792 121.223 0.189 0.000 2.046 58 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 58 L C 2.328 179.391 176.870 0.322 0.000 1.077 58 L CA 2.263 57.166 54.840 0.105 0.000 0.747 58 L CB -0.553 41.541 42.059 0.059 0.000 0.896 58 L HN 0.544 nan 8.230 nan 0.000 0.432 59 W N 0.979 122.469 121.300 0.318 0.000 2.381 59 W HA -0.232 4.426 4.660 -0.002 0.000 0.301 59 W C 2.891 179.659 176.519 0.416 0.000 1.205 59 W CA 1.898 59.525 57.345 0.471 0.000 1.285 59 W CB -0.157 29.503 29.460 0.332 0.000 1.133 59 W HN 0.226 nan 8.180 nan 0.000 0.521 60 S N -1.160 114.710 115.700 0.284 0.000 2.421 60 S HA -0.061 4.408 4.470 -0.001 0.000 0.224 60 S C 1.239 175.860 174.600 0.034 0.000 1.035 60 S CA 1.353 59.557 58.200 0.007 0.000 0.953 60 S CB -0.326 62.982 63.200 0.180 0.000 0.810 60 S HN 0.173 nan 8.310 nan 0.000 0.497 61 D N -0.284 120.183 120.400 0.112 0.000 2.490 61 D HA 0.177 4.816 4.640 -0.001 0.000 0.244 61 D C 1.557 177.845 176.300 -0.020 0.000 0.979 61 D CA 0.622 54.694 54.000 0.119 0.000 0.924 61 D CB -0.557 40.416 40.800 0.288 0.000 1.075 61 D HN 0.419 nan 8.370 nan 0.000 0.488 62 Y N 0.885 120.956 120.300 -0.381 0.000 2.130 62 Y HA 0.067 4.615 4.550 -0.003 0.000 0.287 62 Y C 0.189 175.814 175.900 -0.458 0.000 1.124 62 Y CA 0.634 58.246 58.100 -0.813 0.000 1.118 62 Y CB -0.302 37.313 38.460 -1.408 0.000 0.994 62 Y HN -0.269 nan 8.280 nan 0.000 0.497 63 F N 3.186 122.946 119.950 -0.316 0.000 2.538 63 F HA 0.189 4.716 4.527 -0.000 0.000 0.371 63 F C 0.334 175.957 175.800 -0.296 0.000 1.087 63 F CA -0.152 57.613 58.000 -0.391 0.000 1.250 63 F CB 0.240 38.916 39.000 -0.541 0.000 1.110 63 F HN -0.064 nan 8.300 nan 0.000 0.570 64 K N 4.548 124.918 120.400 -0.050 0.000 2.258 64 K HA 0.378 4.697 4.320 -0.001 0.000 0.236 64 K C -1.879 174.647 176.600 -0.124 0.000 1.008 64 K CA -2.042 54.151 56.287 -0.158 0.000 0.869 64 K CB 0.696 32.998 32.500 -0.330 0.000 1.171 64 K HN 0.072 nan 8.250 nan 0.000 0.447 65 P HA -0.152 nan 4.420 nan 0.000 0.218 65 P C -1.521 175.785 177.300 0.011 0.000 1.154 65 P CA 1.854 65.034 63.100 0.133 0.000 0.872 65 P CB -0.562 31.169 31.700 0.052 0.000 0.790 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 1.153 178.378 177.300 -0.126 0.000 1.148 66 P CA 1.493 64.489 63.100 -0.173 0.000 0.822 66 P CB -0.463 31.074 31.700 -0.272 0.000 0.784 67 H N -2.525 116.468 119.070 -0.128 0.000 2.357 67 H HA -0.043 4.514 4.556 0.001 0.000 0.301 67 H C 1.518 176.742 175.328 -0.173 0.000 1.082 67 H CA 0.771 56.730 56.048 -0.148 0.000 1.342 67 H CB -0.559 29.032 29.762 -0.285 0.000 1.389 67 H HN 0.082 nan 8.280 nan 0.000 0.511 68 F N 0.943 120.917 119.950 0.040 0.000 2.365 68 F HA -0.098 4.426 4.527 -0.006 0.000 0.300 68 F C 2.441 178.229 175.800 -0.020 0.000 1.090 68 F CA 1.038 58.985 58.000 -0.088 0.000 1.408 68 F CB -0.167 38.713 39.000 -0.199 0.000 1.060 68 F HN 0.270 nan 8.300 nan 0.000 0.534 69 E N -0.058 120.222 120.200 0.134 0.000 2.051 69 E HA -0.130 4.219 4.350 -0.001 0.000 0.189 69 E C 2.179 178.768 176.600 -0.017 0.000 0.979 69 E CA 1.242 57.676 56.400 0.058 0.000 0.803 69 E CB -0.011 29.702 29.700 0.022 0.000 0.761 69 E HN 0.231 nan 8.360 nan 0.000 0.451 70 S N -0.457 115.199 115.700 -0.073 0.000 2.402 70 S HA -0.092 4.377 4.470 -0.001 0.000 0.229 70 S C -0.123 174.168 174.600 -0.515 0.000 1.021 70 S CA 0.794 58.816 58.200 -0.297 0.000 0.974 70 S CB -0.066 62.918 63.200 -0.360 0.000 0.800 70 S HN 0.280 nan 8.310 nan 0.000 0.484 71 Y N 0.968 121.256 120.300 -0.020 0.000 2.787 71 Y HA 0.328 4.876 4.550 -0.003 0.000 0.352 71 Y C -2.026 173.875 175.900 0.003 0.000 1.027 71 Y CA -2.460 55.621 58.100 -0.031 0.000 1.219 71 Y CB 0.903 39.303 38.460 -0.100 0.000 1.110 71 Y HN 0.074 nan 8.280 nan 0.000 0.614 72 P HA -0.199 nan 4.420 nan 0.000 0.228 72 P C 0.827 178.205 177.300 0.130 0.000 1.151 72 P CA 1.409 64.579 63.100 0.118 0.000 0.770 72 P CB 0.498 32.242 31.700 0.074 0.000 0.786 73 E N -0.260 120.016 120.200 0.126 0.000 2.474 73 E HA -0.031 4.318 4.350 -0.001 0.000 0.194 73 E C 1.824 178.479 176.600 0.092 0.000 1.041 73 E CA -0.069 56.394 56.400 0.104 0.000 0.874 73 E CB -0.891 28.864 29.700 0.092 0.000 0.914 73 E HN 0.104 nan 8.360 nan 0.000 0.498 74 L N 2.064 123.341 121.223 0.090 0.000 2.012 74 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 74 L C 2.336 179.283 176.870 0.128 0.000 1.073 74 L CA 1.906 56.755 54.840 0.015 0.000 0.748 74 L CB -0.846 41.128 42.059 -0.141 0.000 0.891 74 L HN 0.162 nan 8.230 nan 0.000 0.431 75 H N -0.977 118.246 119.070 0.254 0.000 2.290 75 H HA -0.138 4.417 4.556 -0.002 0.000 0.298 75 H C 2.126 177.466 175.328 0.020 0.000 1.087 75 H CA 2.095 58.264 56.048 0.202 0.000 1.291 75 H CB -0.720 29.102 29.762 0.101 0.000 1.369 75 H HN 0.364 nan 8.280 nan 0.000 0.492 76 T N 1.826 116.461 114.554 0.134 0.000 2.746 76 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 76 T C 2.230 176.876 174.700 -0.089 0.000 1.039 76 T CA 1.083 63.184 62.100 0.002 0.000 1.142 76 T CB -0.477 68.398 68.868 0.012 0.000 0.866 76 T HN 0.075 nan 8.240 nan 0.000 0.444 77 L N 1.436 122.621 121.223 -0.064 0.000 2.012 77 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 77 L C 2.413 179.166 176.870 -0.195 0.000 1.073 77 L CA 1.630 56.382 54.840 -0.147 0.000 0.748 77 L CB -0.798 41.232 42.059 -0.048 0.000 0.891 77 L HN 0.094 nan 8.230 nan 0.000 0.431 78 V N 0.119 119.982 119.914 -0.086 0.000 2.427 78 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 78 V C 2.499 178.473 176.094 -0.201 0.000 1.051 78 V CA 1.903 64.152 62.300 -0.085 0.000 1.048 78 V CB -1.028 30.812 31.823 0.028 0.000 0.666 78 V HN 0.611 nan 8.190 nan 0.000 0.456 79 N N 0.279 118.834 118.700 -0.242 0.000 2.166 79 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 79 N C 1.858 177.225 175.510 -0.238 0.000 1.019 79 N CA 1.614 54.505 53.050 -0.265 0.000 0.856 79 N CB 0.084 38.431 38.487 -0.234 0.000 0.993 79 N HN 0.624 nan 8.380 nan 0.000 0.426 80 E N 0.393 120.404 120.200 -0.315 0.000 2.106 80 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 80 E C 2.032 178.384 176.600 -0.413 0.000 0.984 80 E CA 0.910 57.052 56.400 -0.430 0.000 0.806 80 E CB -0.089 29.134 29.700 -0.794 0.000 0.750 80 E HN 0.394 nan 8.360 nan 0.000 0.458 81 A N 1.363 123.944 122.820 -0.397 0.000 1.877 81 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 81 A C 2.587 180.163 177.584 -0.014 0.000 1.186 81 A CA 1.863 53.845 52.037 -0.093 0.000 0.620 81 A CB -0.953 18.035 19.000 -0.020 0.000 0.822 81 A HN 0.234 nan 8.150 nan 0.000 0.443 82 V N -2.255 117.617 119.914 -0.069 0.000 2.515 82 V HA -0.160 3.960 4.120 -0.001 0.000 0.250 82 V C 1.997 178.069 176.094 -0.036 0.000 1.058 82 V CA 2.224 64.497 62.300 -0.046 0.000 1.064 82 V CB -0.867 30.904 31.823 -0.086 0.000 0.675 82 V HN 0.473 nan 8.190 nan 0.000 0.461 83 K N 1.002 121.367 120.400 -0.058 0.000 2.148 83 K HA 0.107 4.426 4.320 -0.001 0.000 0.204 83 K C 2.399 179.007 176.600 0.014 0.000 1.050 83 K CA 1.324 57.591 56.287 -0.034 0.000 0.942 83 K CB -0.424 32.044 32.500 -0.054 0.000 0.724 83 K HN 0.582 nan 8.250 nan 0.000 0.446 84 A N 1.208 124.061 122.820 0.055 0.000 1.930 84 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 84 A C 2.034 179.661 177.584 0.072 0.000 1.175 84 A CA 1.136 53.241 52.037 0.115 0.000 0.627 84 A CB -0.481 18.673 19.000 0.257 0.000 0.815 84 A HN 0.153 nan 8.150 nan 0.000 0.443 85 L N -0.663 120.594 121.223 0.056 0.000 2.093 85 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 85 L C 2.782 179.666 176.870 0.022 0.000 1.085 85 L CA 1.263 56.128 54.840 0.040 0.000 0.755 85 L CB -0.326 41.755 42.059 0.038 0.000 0.904 85 L HN 0.305 nan 8.230 nan 0.000 0.435 86 S N -0.136 115.572 115.700 0.013 0.000 2.382 86 S HA -0.140 4.329 4.470 -0.001 0.000 0.228 86 S C 2.174 176.778 174.600 0.007 0.000 1.027 86 S CA 1.159 59.361 58.200 0.003 0.000 0.991 86 S CB -0.187 63.009 63.200 -0.007 0.000 0.823 86 S HN 0.497 nan 8.310 nan 0.000 0.469 87 A N 1.406 124.235 122.820 0.016 0.000 1.930 87 A HA 0.170 4.489 4.320 -0.001 0.000 0.217 87 A C 2.316 179.909 177.584 0.015 0.000 1.175 87 A CA 1.558 53.605 52.037 0.017 0.000 0.627 87 A CB -0.934 18.083 19.000 0.028 0.000 0.815 87 A HN 0.503 nan 8.150 nan 0.000 0.443 88 A N -0.170 122.662 122.820 0.020 0.000 1.969 88 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 88 A C 2.077 179.665 177.584 0.007 0.000 1.169 88 A CA 1.695 53.741 52.037 0.016 0.000 0.635 88 A CB -0.388 18.625 19.000 0.022 0.000 0.810 88 A HN 0.534 nan 8.150 nan 0.000 0.445 89 K N -0.361 120.042 120.400 0.005 0.000 2.063 89 K HA -0.089 4.230 4.320 -0.001 0.000 0.208 89 K C 1.799 178.395 176.600 -0.007 0.000 1.048 89 K CA 1.265 57.550 56.287 -0.003 0.000 0.928 89 K CB -0.260 32.237 32.500 -0.005 0.000 0.713 89 K HN 0.425 nan 8.250 nan 0.000 0.442 90 A N 0.630 123.448 122.820 -0.004 0.000 2.302 90 A HA 0.067 4.386 4.320 -0.001 0.000 0.219 90 A C 0.504 178.086 177.584 -0.003 0.000 1.243 90 A CA 0.065 52.099 52.037 -0.005 0.000 0.856 90 A CB 0.123 19.121 19.000 -0.004 0.000 0.893 90 A HN 0.129 nan 8.150 nan 0.000 0.491 91 S N -1.653 114.046 115.700 -0.001 0.000 2.569 91 S HA 0.482 4.951 4.470 -0.001 0.000 0.280 91 S C 0.721 175.322 174.600 0.002 0.000 1.111 91 S CA 0.317 58.518 58.200 0.002 0.000 0.887 91 S CB 1.518 64.722 63.200 0.006 0.000 1.095 91 S HN 0.521 nan 8.310 nan 0.000 0.476 92 T N -0.793 113.764 114.554 0.005 0.000 3.044 92 T HA 0.258 4.607 4.350 -0.001 0.000 0.260 92 T C -0.046 174.664 174.700 0.016 0.000 1.019 92 T CA -0.197 61.909 62.100 0.010 0.000 0.921 92 T CB -0.118 68.758 68.868 0.014 0.000 1.053 92 T HN 0.461 nan 8.240 nan 0.000 0.533 93 D N 2.842 123.249 120.400 0.012 0.000 2.336 93 D HA 0.266 4.905 4.640 -0.001 0.000 0.249 93 D C -1.745 174.562 176.300 0.012 0.000 1.213 93 D CA -2.484 51.524 54.000 0.012 0.000 0.870 93 D CB 1.880 42.685 40.800 0.009 0.000 1.076 93 D HN -0.002 nan 8.370 nan 0.000 0.483 94 P HA -0.121 nan 4.420 nan 0.000 0.220 94 P C 0.881 178.185 177.300 0.006 0.000 1.144 94 P CA 1.053 64.160 63.100 0.013 0.000 0.800 94 P CB 0.232 31.941 31.700 0.015 0.000 0.772 95 A N -0.312 122.509 122.820 0.002 0.000 1.972 95 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 95 A C 2.243 179.823 177.584 -0.007 0.000 1.169 95 A CA 2.399 54.433 52.037 -0.005 0.000 0.635 95 A CB -1.879 17.118 19.000 -0.005 0.000 0.810 95 A HN 0.347 nan 8.150 nan 0.000 0.446 96 T N -2.825 111.730 114.554 0.003 0.000 2.821 96 T HA 0.042 4.392 4.350 -0.001 0.000 0.267 96 T C 1.925 176.633 174.700 0.012 0.000 1.046 96 T CA 1.488 63.594 62.100 0.009 0.000 1.139 96 T CB -0.899 67.978 68.868 0.015 0.000 0.871 96 T HN 0.386 nan 8.240 nan 0.000 0.454 97 G N 0.950 109.757 108.800 0.012 0.000 2.422 97 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 97 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 97 G C 1.656 176.561 174.900 0.008 0.000 1.146 97 G CA 0.953 46.063 45.100 0.016 0.000 0.769 97 G HN 0.535 nan 8.290 nan 0.000 0.547 98 Q N 0.442 120.239 119.800 -0.005 0.000 2.119 98 Q HA -0.016 4.323 4.340 -0.001 0.000 0.201 98 Q C 2.361 178.330 176.000 -0.051 0.000 0.972 98 Q CA 1.629 57.420 55.803 -0.021 0.000 0.847 98 Q CB -0.235 28.488 28.738 -0.024 0.000 0.903 98 Q HN 0.392 nan 8.270 nan 0.000 0.433 99 K N -0.184 120.179 120.400 -0.061 0.000 2.057 99 K HA 0.000 4.320 4.320 -0.001 0.000 0.207 99 K C 1.775 178.304 176.600 -0.118 0.000 1.049 99 K CA 1.461 57.665 56.287 -0.139 0.000 0.931 99 K CB -0.699 31.747 32.500 -0.091 0.000 0.714 99 K HN 0.232 nan 8.250 nan 0.000 0.440 100 A N 0.641 123.473 122.820 0.020 0.000 1.877 100 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 100 A C 2.219 179.853 177.584 0.083 0.000 1.186 100 A CA 1.641 53.744 52.037 0.111 0.000 0.620 100 A CB -0.754 18.300 19.000 0.089 0.000 0.822 100 A HN 0.323 nan 8.150 nan 0.000 0.443 101 L N -0.437 120.804 121.223 0.030 0.000 2.083 101 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 101 L C 2.071 178.947 176.870 0.010 0.000 1.083 101 L CA 1.386 56.241 54.840 0.026 0.000 0.752 101 L CB -0.642 41.423 42.059 0.011 0.000 0.899 101 L HN 0.334 nan 8.230 nan 0.000 0.433 102 D N -0.758 119.607 120.400 -0.059 0.000 2.117 102 D HA -0.208 4.432 4.640 -0.001 0.000 0.197 102 D C 2.084 178.360 176.300 -0.039 0.000 0.987 102 D CA 1.479 55.417 54.000 -0.104 0.000 0.829 102 D CB -0.224 40.430 40.800 -0.244 0.000 0.961 102 D HN 0.268 nan 8.370 nan 0.000 0.460 103 Y N 0.904 121.218 120.300 0.023 0.000 2.200 103 Y HA -0.012 4.552 4.550 0.024 0.000 0.290 103 Y C 2.460 178.378 175.900 0.031 0.000 1.137 103 Y CA 0.107 58.222 58.100 0.024 0.000 1.163 103 Y CB -0.619 37.853 38.460 0.019 0.000 0.988 103 Y HN -0.020 nan 8.280 nan 0.000 0.518 104 I N -0.606 120.079 120.570 0.191 0.000 2.286 104 I HA -0.324 3.846 4.170 -0.001 0.000 0.248 104 I C 2.495 178.674 176.117 0.103 0.000 1.115 104 I CA 1.196 62.570 61.300 0.123 0.000 1.392 104 I CB -0.539 37.515 38.000 0.089 0.000 1.065 104 I HN 0.160 nan 8.210 nan 0.000 0.418 105 A N 0.185 123.061 122.820 0.092 0.000 1.930 105 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 105 A C 2.241 179.885 177.584 0.100 0.000 1.175 105 A CA 1.384 53.472 52.037 0.085 0.000 0.627 105 A CB -0.455 18.578 19.000 0.056 0.000 0.815 105 A HN 0.481 nan 8.150 nan 0.000 0.443 106 Q N -0.594 119.273 119.800 0.110 0.000 2.123 106 Q HA -0.004 4.335 4.340 -0.001 0.000 0.199 106 Q C 1.960 178.014 176.000 0.089 0.000 0.966 106 Q CA 1.274 57.141 55.803 0.106 0.000 0.845 106 Q CB -0.251 28.570 28.738 0.138 0.000 0.907 106 Q HN 0.723 nan 8.270 nan 0.000 0.439 107 I N 0.856 121.488 120.570 0.103 0.000 2.315 107 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 107 I C 1.942 178.139 176.117 0.134 0.000 1.117 107 I CA 1.290 62.649 61.300 0.100 0.000 1.404 107 I CB -0.184 37.889 38.000 0.122 0.000 1.071 107 I HN 0.210 nan 8.210 nan 0.000 0.419 108 D N 1.052 121.529 120.400 0.128 0.000 2.117 108 D HA -0.260 4.380 4.640 -0.001 0.000 0.197 108 D C 2.218 178.700 176.300 0.303 0.000 0.987 108 D CA 1.389 55.498 54.000 0.182 0.000 0.829 108 D CB 0.039 40.957 40.800 0.195 0.000 0.961 108 D HN 0.103 nan 8.370 nan 0.000 0.460 109 K N -0.029 120.500 120.400 0.216 0.000 2.057 109 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 109 K C 2.157 178.838 176.600 0.134 0.000 1.049 109 K CA 1.230 57.636 56.287 0.198 0.000 0.931 109 K CB -0.162 32.411 32.500 0.122 0.000 0.714 109 K HN 0.239 nan 8.250 nan 0.000 0.440 110 I N 0.433 121.013 120.570 0.016 0.000 2.252 110 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 110 I C 2.198 178.263 176.117 -0.086 0.000 1.102 110 I CA 0.897 62.069 61.300 -0.214 0.000 1.385 110 I CB -0.301 37.406 38.000 -0.489 0.000 1.064 110 I HN 0.182 nan 8.210 nan 0.000 0.414 111 F N 1.107 121.002 119.950 -0.091 0.000 2.065 111 F HA -0.282 4.241 4.527 -0.007 0.000 0.298 111 F C 2.064 177.628 175.800 -0.393 0.000 1.112 111 F CA 1.800 59.628 58.000 -0.286 0.000 1.212 111 F CB -0.597 38.064 39.000 -0.564 0.000 0.975 111 F HN 0.002 nan 8.300 nan 0.000 0.476 112 W N 0.913 122.215 121.300 0.005 0.000 2.425 112 W HA -0.071 4.582 4.660 -0.011 0.000 0.277 112 W C 2.370 178.829 176.519 -0.101 0.000 1.231 112 W CA 1.161 58.454 57.345 -0.087 0.000 1.248 112 W CB -0.416 29.078 29.460 0.057 0.000 1.117 112 W HN 0.089 nan 8.180 nan 0.000 0.568 113 E N -0.480 119.790 120.200 0.116 0.000 2.106 113 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 113 E C 2.174 178.812 176.600 0.064 0.000 0.984 113 E CA 1.842 58.310 56.400 0.114 0.000 0.806 113 E CB -0.447 29.347 29.700 0.156 0.000 0.750 113 E HN 0.293 nan 8.360 nan 0.000 0.458 114 T N -0.602 113.920 114.554 -0.053 0.000 3.035 114 T HA -0.016 4.333 4.350 -0.001 0.000 0.268 114 T C 1.651 176.296 174.700 -0.090 0.000 1.109 114 T CA 0.524 62.585 62.100 -0.064 0.000 1.119 114 T CB 0.097 68.795 68.868 -0.283 0.000 0.900 114 T HN -0.122 nan 8.240 nan 0.000 0.503 115 K N 1.053 121.353 120.400 -0.167 0.000 2.365 115 K HA 0.208 4.527 4.320 -0.001 0.000 0.197 115 K C 1.987 178.606 176.600 0.031 0.000 1.042 115 K CA 0.469 56.694 56.287 -0.104 0.000 0.987 115 K CB 0.107 32.527 32.500 -0.133 0.000 0.779 115 K HN 0.471 nan 8.250 nan 0.000 0.484 116 K N 0.416 120.851 120.400 0.058 0.000 2.166 116 K HA 0.113 4.433 4.320 -0.001 0.000 0.201 116 K C 1.179 177.812 176.600 0.054 0.000 1.052 116 K CA 0.297 56.626 56.287 0.070 0.000 0.969 116 K CB 0.169 32.719 32.500 0.083 0.000 0.761 116 K HN -0.009 nan 8.250 nan 0.000 0.459 117 A N 0.000 122.855 122.820 0.058 0.000 2.254 117 A HA 0.000 4.319 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 19.043 19.000 0.071 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486