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_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 0.000 175.253 175.328 -0.125 0.000 0.993 1 H CA 0.000 55.751 56.048 -0.495 0.000 1.023 1 H CB 0.000 29.543 29.762 -0.365 0.000 1.292 2 C N -0.450 118.771 119.300 -0.133 0.000 2.906 2 C HA 0.430 4.890 4.460 0.000 0.000 0.274 2 C C 0.860 175.834 174.990 -0.026 0.000 1.257 2 C CA 0.395 59.315 59.018 -0.164 0.000 1.695 2 C CB -0.060 27.594 27.740 -0.143 0.000 1.958 2 C HN 0.510 nan 8.230 nan 0.000 0.619 3 D N -0.611 119.804 120.400 0.026 0.000 3.090 3 D HA -0.164 4.476 4.640 0.000 0.000 0.215 3 D C 0.625 176.954 176.300 0.048 0.000 1.140 3 D CA 0.927 54.964 54.000 0.062 0.000 0.937 3 D CB -1.331 39.503 40.800 0.057 0.000 1.108 3 D HN 0.525 nan 8.370 nan 0.000 0.420 4 L N 0.716 121.962 121.223 0.038 0.000 2.027 4 L HA 0.153 4.493 4.340 0.000 0.000 0.206 4 L C -1.018 175.876 176.870 0.040 0.000 1.074 4 L CA 1.501 56.361 54.840 0.033 0.000 0.745 4 L CB -1.225 40.850 42.059 0.027 0.000 0.898 4 L HN 0.159 nan 8.230 nan 0.000 0.433 5 P HA 0.150 nan 4.420 nan 0.000 0.279 5 P C 0.271 177.601 177.300 0.050 0.000 1.252 5 P CA -0.068 63.075 63.100 0.071 0.000 0.811 5 P CB 1.359 33.129 31.700 0.116 0.000 1.035 6 C N -2.295 117.022 119.300 0.027 0.000 3.065 6 C HA 0.551 5.011 4.460 0.000 0.000 0.285 6 C C 1.559 176.553 174.990 0.005 0.000 1.257 6 C CA 0.412 59.437 59.018 0.010 0.000 1.691 6 C CB -1.019 26.725 27.740 0.006 0.000 2.089 6 C HN 0.807 nan 8.230 nan 0.000 0.630 7 G N 0.954 109.776 108.800 0.036 0.000 2.162 7 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 7 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 7 G C -0.134 174.810 174.900 0.073 0.000 0.976 7 G CA 0.391 45.566 45.100 0.126 0.000 0.655 7 G HN 0.942 nan 8.290 nan 0.000 0.533 8 V N 0.679 120.490 119.914 -0.172 0.000 2.357 8 V HA 0.756 4.876 4.120 0.000 0.000 0.284 8 V C -0.363 175.408 176.094 -0.540 0.000 1.018 8 V CA -0.707 61.443 62.300 -0.250 0.000 0.841 8 V CB 0.906 32.546 31.823 -0.305 0.000 0.991 8 V HN 0.281 nan 8.190 nan 0.000 0.437 9 Y N 2.043 122.230 120.300 -0.188 0.000 2.588 9 Y HA 0.724 5.275 4.550 0.000 0.000 0.343 9 Y C -0.416 175.252 175.900 -0.386 0.000 1.065 9 Y CA -1.065 56.867 58.100 -0.279 0.000 1.038 9 Y CB 2.370 40.676 38.460 -0.256 0.000 1.297 9 Y HN 0.538 nan 8.280 nan 0.000 0.467 10 D N 1.369 121.526 120.400 -0.405 0.000 2.614 10 D HA 0.234 4.874 4.640 0.000 0.000 0.203 10 D C -2.585 173.373 176.300 -0.570 0.000 1.312 10 D CA -1.614 52.054 54.000 -0.553 0.000 0.889 10 D CB 2.605 43.294 40.800 -0.185 0.000 1.615 10 D HN 0.126 nan 8.370 nan 0.000 0.567 11 P HA -0.036 nan 4.420 nan 0.000 0.226 11 P C 1.080 178.249 177.300 -0.219 0.000 1.146 11 P CA 0.930 63.752 63.100 -0.464 0.000 0.773 11 P CB 0.298 31.725 31.700 -0.455 0.000 0.772 12 A N -0.266 122.454 122.820 -0.166 0.000 2.024 12 A HA -0.277 4.043 4.320 0.000 0.000 0.220 12 A C 2.193 179.701 177.584 -0.127 0.000 1.164 12 A CA 1.490 53.477 52.037 -0.083 0.000 0.643 12 A CB -1.003 17.977 19.000 -0.033 0.000 0.806 12 A HN 0.240 nan 8.150 nan 0.000 0.451 13 Q N -0.717 118.945 119.800 -0.230 0.000 2.050 13 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 13 Q C 2.492 178.315 176.000 -0.296 0.000 0.980 13 Q CA 1.484 57.050 55.803 -0.395 0.000 0.840 13 Q CB -0.382 27.907 28.738 -0.749 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.424 14 A N 1.335 124.064 122.820 -0.152 0.000 1.898 14 A HA -0.207 4.113 4.320 0.000 0.000 0.216 14 A C 2.059 179.673 177.584 0.050 0.000 1.181 14 A CA 1.463 53.542 52.037 0.070 0.000 0.620 14 A CB -0.537 18.512 19.000 0.081 0.000 0.819 14 A HN 0.248 nan 8.150 nan 0.000 0.442 15 R N -0.092 120.410 120.500 0.003 0.000 2.083 15 R HA -0.124 4.216 4.340 0.000 0.000 0.237 15 R C 1.939 178.253 176.300 0.023 0.000 1.137 15 R CA 1.966 58.076 56.100 0.018 0.000 0.951 15 R CB -0.461 29.845 30.300 0.009 0.000 0.851 15 R HN 0.542 nan 8.270 nan 0.000 0.434 16 I N 1.004 121.579 120.570 0.008 0.000 2.208 16 I HA -0.258 3.912 4.170 0.000 0.000 0.245 16 I C 2.215 178.357 176.117 0.040 0.000 1.097 16 I CA 1.224 62.535 61.300 0.017 0.000 1.363 16 I CB -0.343 37.658 38.000 0.002 0.000 1.051 16 I HN 0.245 nan 8.210 nan 0.000 0.413 17 E N 0.988 121.228 120.200 0.067 0.000 2.106 17 E HA -0.158 4.192 4.350 0.000 0.000 0.192 17 E C 2.347 178.988 176.600 0.068 0.000 0.984 17 E CA 1.398 57.851 56.400 0.088 0.000 0.806 17 E CB -0.294 29.497 29.700 0.152 0.000 0.750 17 E HN 0.500 nan 8.360 nan 0.000 0.458 18 A N 1.380 124.241 122.820 0.067 0.000 1.969 18 A HA -0.192 4.128 4.320 0.000 0.000 0.218 18 A C 2.012 179.622 177.584 0.044 0.000 1.169 18 A CA 1.349 53.419 52.037 0.056 0.000 0.635 18 A CB -0.378 18.658 19.000 0.060 0.000 0.810 18 A HN 0.203 nan 8.150 nan 0.000 0.445 19 E N -0.230 119.994 120.200 0.039 0.000 2.106 19 E HA -0.105 4.245 4.350 0.000 0.000 0.192 19 E C 2.230 178.850 176.600 0.034 0.000 0.984 19 E CA 1.208 57.627 56.400 0.032 0.000 0.806 19 E CB -0.129 29.587 29.700 0.027 0.000 0.750 19 E HN 0.568 nan 8.360 nan 0.000 0.458 20 S N 0.406 116.128 115.700 0.037 0.000 2.382 20 S HA -0.121 4.349 4.470 0.000 0.000 0.228 20 S C 2.186 176.807 174.600 0.035 0.000 1.027 20 S CA 0.689 58.912 58.200 0.037 0.000 0.991 20 S CB -0.093 63.130 63.200 0.039 0.000 0.823 20 S HN 0.059 nan 8.310 nan 0.000 0.469 21 V N 1.980 121.914 119.914 0.034 0.000 2.255 21 V HA -0.224 3.896 4.120 0.000 0.000 0.247 21 V C 2.432 178.543 176.094 0.029 0.000 1.051 21 V CA 1.917 64.234 62.300 0.029 0.000 1.018 21 V CB -0.496 31.346 31.823 0.031 0.000 0.641 21 V HN 0.444 nan 8.190 nan 0.000 0.445 22 K N -0.047 120.371 120.400 0.031 0.000 2.057 22 K HA -0.141 4.180 4.320 0.000 0.000 0.206 22 K C 2.196 178.817 176.600 0.035 0.000 1.050 22 K CA 1.408 57.713 56.287 0.030 0.000 0.935 22 K CB -0.303 32.212 32.500 0.026 0.000 0.715 22 K HN 0.425 nan 8.250 nan 0.000 0.439 23 A N 1.318 124.161 122.820 0.038 0.000 1.933 23 A HA -0.139 4.181 4.320 0.000 0.000 0.218 23 A C 2.032 179.654 177.584 0.064 0.000 1.175 23 A CA 1.389 53.454 52.037 0.046 0.000 0.628 23 A CB -0.511 18.515 19.000 0.044 0.000 0.814 23 A HN 0.342 nan 8.150 nan 0.000 0.444 24 I N -0.699 119.906 120.570 0.059 0.000 2.315 24 I HA -0.284 3.886 4.170 0.000 0.000 0.248 24 I C 2.723 178.885 176.117 0.075 0.000 1.117 24 I CA 1.331 62.673 61.300 0.069 0.000 1.404 24 I CB -0.426 37.587 38.000 0.022 0.000 1.071 24 I HN 0.436 nan 8.210 nan 0.000 0.419 25 Q N 0.418 120.248 119.800 0.050 0.000 2.124 25 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 25 Q C 2.100 178.139 176.000 0.065 0.000 0.977 25 Q CA 1.118 56.950 55.803 0.048 0.000 0.850 25 Q CB -0.067 28.690 28.738 0.032 0.000 0.901 25 Q HN 0.456 nan 8.270 nan 0.000 0.429 26 E N 1.142 121.380 120.200 0.062 0.000 2.077 26 E HA -0.159 4.192 4.350 0.000 0.000 0.193 26 E C 1.795 178.443 176.600 0.080 0.000 0.989 26 E CA 1.051 57.485 56.400 0.057 0.000 0.800 26 E CB -0.022 29.705 29.700 0.044 0.000 0.746 26 E HN 0.340 nan 8.360 nan 0.000 0.452 27 K N 0.183 120.657 120.400 0.123 0.000 2.097 27 K HA -0.005 4.315 4.320 0.000 0.000 0.205 27 K C 2.241 179.003 176.600 0.271 0.000 1.050 27 K CA 1.029 57.419 56.287 0.172 0.000 0.938 27 K CB -0.115 32.560 32.500 0.291 0.000 0.718 27 K HN 0.090 nan 8.250 nan 0.000 0.442 28 M N 0.180 119.954 119.600 0.290 0.000 2.296 28 M HA -0.092 4.388 4.480 0.000 0.000 0.265 28 M C 2.240 178.636 176.300 0.160 0.000 1.064 28 M CA 1.204 56.672 55.300 0.280 0.000 1.109 28 M CB -0.168 32.507 32.600 0.125 0.000 1.396 28 M HN 0.162 nan 8.290 nan 0.000 0.430 29 A N 0.009 122.891 122.820 0.104 0.000 2.066 29 A HA 0.156 4.476 4.320 0.000 0.000 0.218 29 A C 2.236 179.849 177.584 0.049 0.000 1.157 29 A CA 1.580 53.654 52.037 0.063 0.000 0.670 29 A CB -0.475 18.552 19.000 0.044 0.000 0.804 29 A HN 0.474 nan 8.150 nan 0.000 0.453 30 A N -0.841 122.006 122.820 0.045 0.000 2.014 30 A HA 0.174 4.495 4.320 0.000 0.000 0.210 30 A C 0.880 178.455 177.584 -0.015 0.000 1.188 30 A CA 0.517 52.558 52.037 0.007 0.000 0.731 30 A CB -0.041 18.950 19.000 -0.015 0.000 0.858 30 A HN 0.404 nan 8.150 nan 0.000 0.464 31 N N 0.940 119.633 118.700 -0.012 0.000 2.511 31 N HA 0.206 4.946 4.740 0.000 0.000 0.249 31 N C -1.025 174.543 175.510 0.095 0.000 0.971 31 N CA -0.396 52.622 53.050 -0.053 0.000 0.938 31 N CB 0.983 39.253 38.487 -0.363 0.000 1.131 31 N HN 0.066 nan 8.380 nan 0.000 0.505 32 D N 1.062 121.502 120.400 0.067 0.000 2.328 32 D HA -0.059 4.581 4.640 0.000 0.000 0.226 32 D C -0.374 175.987 176.300 0.102 0.000 1.066 32 D CA 0.172 54.225 54.000 0.088 0.000 0.861 32 D CB -0.000 40.829 40.800 0.050 0.000 0.912 32 D HN 0.648 nan 8.370 nan 0.000 0.521 33 D N 0.728 121.202 120.400 0.124 0.000 2.487 33 D HA -0.088 4.552 4.640 0.000 0.000 0.243 33 D C 1.428 177.824 176.300 0.160 0.000 1.154 33 D CA -0.315 53.769 54.000 0.141 0.000 0.876 33 D CB 0.828 41.721 40.800 0.155 0.000 1.161 33 D HN -0.169 nan 8.370 nan 0.000 0.478 34 L N 4.915 126.196 121.223 0.097 0.000 1.990 34 L HA -0.216 4.125 4.340 0.000 0.000 0.213 34 L C 1.562 178.401 176.870 -0.053 0.000 1.072 34 L CA 2.079 56.914 54.840 -0.008 0.000 0.755 34 L CB -0.982 41.021 42.059 -0.094 0.000 0.889 34 L HN 0.681 nan 8.230 nan 0.000 0.432 35 H N -2.052 117.059 119.070 0.069 0.000 2.421 35 H HA -0.161 4.396 4.556 0.002 0.000 0.298 35 H C 1.745 177.119 175.328 0.076 0.000 1.087 35 H CA 2.101 58.184 56.048 0.059 0.000 1.330 35 H CB -0.374 29.423 29.762 0.059 0.000 1.388 35 H HN 0.470 nan 8.280 nan 0.000 0.526 36 F N 1.411 121.421 119.950 0.100 0.000 2.146 36 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 36 F C 2.118 177.935 175.800 0.028 0.000 1.096 36 F CA 1.052 59.087 58.000 0.057 0.000 1.275 36 F CB -0.053 38.973 39.000 0.044 0.000 1.008 36 F HN 0.018 nan 8.300 nan 0.000 0.480 37 Q N 0.694 120.476 119.800 -0.031 0.000 2.135 37 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 37 Q C 2.490 178.382 176.000 -0.181 0.000 0.981 37 Q CA 2.037 57.765 55.803 -0.125 0.000 0.856 37 Q CB -0.569 28.165 28.738 -0.007 0.000 0.902 37 Q HN 0.536 nan 8.270 nan 0.000 0.425 38 I N 0.190 120.680 120.570 -0.134 0.000 2.163 38 I HA -0.284 3.886 4.170 0.000 0.000 0.240 38 I C 2.509 178.544 176.117 -0.138 0.000 1.081 38 I CA 1.154 62.383 61.300 -0.119 0.000 1.353 38 I CB -0.279 37.661 38.000 -0.100 0.000 1.054 38 I HN 0.150 nan 8.210 nan 0.000 0.407 39 R N 0.802 121.210 120.500 -0.153 0.000 2.096 39 R HA -0.129 4.211 4.340 0.000 0.000 0.235 39 R C 2.440 178.594 176.300 -0.244 0.000 1.127 39 R CA 1.459 57.466 56.100 -0.155 0.000 0.968 39 R CB -0.488 29.750 30.300 -0.103 0.000 0.861 39 R HN 0.382 nan 8.270 nan 0.000 0.440 40 A N 0.493 123.040 122.820 -0.456 0.000 1.902 40 A HA -0.143 4.177 4.320 0.000 0.000 0.217 40 A C 2.173 179.623 177.584 -0.223 0.000 1.181 40 A CA 1.867 53.637 52.037 -0.445 0.000 0.623 40 A CB -0.731 17.834 19.000 -0.725 0.000 0.818 40 A HN 0.257 nan 8.150 nan 0.000 0.443 41 T N -0.368 114.075 114.554 -0.186 0.000 2.777 41 T HA -0.105 4.245 4.350 0.000 0.000 0.266 41 T C 1.897 176.548 174.700 -0.083 0.000 1.040 41 T CA 1.523 63.558 62.100 -0.109 0.000 1.141 41 T CB -0.423 68.391 68.868 -0.090 0.000 0.868 41 T HN 0.148 nan 8.240 nan 0.000 0.444 42 V N 1.403 121.266 119.914 -0.086 0.000 2.287 42 V HA -0.143 3.977 4.120 0.000 0.000 0.248 42 V C 2.376 178.438 176.094 -0.053 0.000 1.053 42 V CA 1.587 63.850 62.300 -0.061 0.000 1.027 42 V CB -0.553 31.237 31.823 -0.055 0.000 0.646 42 V HN 0.481 nan 8.190 nan 0.000 0.447 43 I N -0.281 120.250 120.570 -0.064 0.000 2.353 43 I HA -0.217 3.953 4.170 0.000 0.000 0.248 43 I C 2.533 178.629 176.117 -0.035 0.000 1.119 43 I CA 1.574 62.847 61.300 -0.045 0.000 1.417 43 I CB -0.379 37.593 38.000 -0.048 0.000 1.078 43 I HN 0.282 nan 8.210 nan 0.000 0.421 44 K N 1.234 121.606 120.400 -0.046 0.000 2.097 44 K HA -0.265 4.055 4.320 0.000 0.000 0.206 44 K C 2.036 178.626 176.600 -0.018 0.000 1.049 44 K CA 1.683 57.953 56.287 -0.028 0.000 0.933 44 K CB 0.023 32.502 32.500 -0.035 0.000 0.717 44 K HN 0.066 nan 8.250 nan 0.000 0.442 45 E N 0.871 121.056 120.200 -0.026 0.000 2.058 45 E HA -0.211 4.139 4.350 0.000 0.000 0.194 45 E C 1.973 178.563 176.600 -0.016 0.000 0.997 45 E CA 1.801 58.189 56.400 -0.021 0.000 0.801 45 E CB 0.033 29.717 29.700 -0.027 0.000 0.746 45 E HN 0.415 nan 8.360 nan 0.000 0.450 46 Q N -0.605 119.184 119.800 -0.018 0.000 2.079 46 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 46 Q C 2.154 178.150 176.000 -0.006 0.000 0.974 46 Q CA 1.196 56.989 55.803 -0.016 0.000 0.840 46 Q CB -0.072 28.656 28.738 -0.017 0.000 0.898 46 Q HN 0.089 nan 8.270 nan 0.000 0.430 47 R N 0.565 121.068 120.500 0.005 0.000 2.092 47 R HA 0.011 4.351 4.340 0.000 0.000 0.231 47 R C 2.079 178.398 176.300 0.031 0.000 1.119 47 R CA 1.251 57.366 56.100 0.024 0.000 0.970 47 R CB -1.143 29.175 30.300 0.029 0.000 0.864 47 R HN 0.281 nan 8.270 nan 0.000 0.440 48 A N 1.267 124.099 122.820 0.020 0.000 1.933 48 A HA -0.190 4.130 4.320 0.000 0.000 0.218 48 A C 2.176 179.772 177.584 0.020 0.000 1.175 48 A CA 1.680 53.731 52.037 0.024 0.000 0.628 48 A CB -0.335 18.673 19.000 0.014 0.000 0.814 48 A HN 0.299 nan 8.150 nan 0.000 0.444 49 E N 0.266 120.469 120.200 0.005 0.000 2.110 49 E HA -0.123 4.227 4.350 0.000 0.000 0.193 49 E C 1.789 178.384 176.600 -0.008 0.000 0.988 49 E CA 1.236 57.634 56.400 -0.005 0.000 0.804 49 E CB -0.407 29.280 29.700 -0.022 0.000 0.745 49 E HN 0.601 nan 8.360 nan 0.000 0.458 50 L N -0.233 120.978 121.223 -0.020 0.000 2.093 50 L HA -0.090 4.250 4.340 0.000 0.000 0.208 50 L C 2.507 179.339 176.870 -0.064 0.000 1.085 50 L CA 1.007 55.801 54.840 -0.076 0.000 0.755 50 L CB -0.574 41.473 42.059 -0.019 0.000 0.904 50 L HN 0.227 nan 8.230 nan 0.000 0.435 51 A N 0.284 123.145 122.820 0.069 0.000 1.902 51 A HA -0.226 4.094 4.320 0.000 0.000 0.217 51 A C 2.322 179.962 177.584 0.093 0.000 1.181 51 A CA 1.718 53.837 52.037 0.137 0.000 0.623 51 A CB -0.336 18.727 19.000 0.105 0.000 0.818 51 A HN 0.316 nan 8.150 nan 0.000 0.443 52 K N -1.471 118.961 120.400 0.053 0.000 2.057 52 K HA -0.197 4.123 4.320 0.000 0.000 0.207 52 K C 2.112 178.744 176.600 0.053 0.000 1.049 52 K CA 1.644 57.956 56.287 0.043 0.000 0.931 52 K CB -0.370 32.145 32.500 0.025 0.000 0.714 52 K HN 0.724 nan 8.250 nan 0.000 0.440 53 H N 0.829 119.856 119.070 -0.070 0.000 2.319 53 H HA -0.142 4.414 4.556 0.000 0.000 0.299 53 H C 1.982 177.288 175.328 -0.036 0.000 1.092 53 H CA 1.873 57.866 56.048 -0.092 0.000 1.302 53 H CB -0.058 29.579 29.762 -0.207 0.000 1.373 53 H HN 0.264 nan 8.280 nan 0.000 0.497 54 H N -0.055 118.990 119.070 -0.042 0.000 2.353 54 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 54 H C 2.620 177.925 175.328 -0.038 0.000 1.090 54 H CA 1.499 57.499 56.048 -0.079 0.000 1.327 54 H CB -0.335 29.431 29.762 0.008 0.000 1.383 54 H HN 0.373 nan 8.280 nan 0.000 0.508 55 L N 0.378 121.675 121.223 0.125 0.000 2.056 55 L HA -0.152 4.188 4.340 0.000 0.000 0.207 55 L C 2.147 179.123 176.870 0.177 0.000 1.078 55 L CA 1.022 55.940 54.840 0.130 0.000 0.749 55 L CB -0.260 41.856 42.059 0.095 0.000 0.901 55 L HN 0.107 nan 8.230 nan 0.000 0.433 56 D N -0.226 120.245 120.400 0.118 0.000 2.149 56 D HA -0.157 4.483 4.640 0.000 0.000 0.198 56 D C 2.305 178.772 176.300 0.277 0.000 0.990 56 D CA 1.062 55.187 54.000 0.208 0.000 0.839 56 D CB -0.173 40.704 40.800 0.130 0.000 0.948 56 D HN 0.092 nan 8.370 nan 0.000 0.460 57 V N 0.951 120.921 119.914 0.093 0.000 2.343 57 V HA -0.200 3.920 4.120 0.000 0.000 0.247 57 V C 2.623 178.863 176.094 0.244 0.000 1.051 57 V CA 1.049 63.426 62.300 0.128 0.000 1.036 57 V CB -0.401 31.434 31.823 0.021 0.000 0.654 57 V HN 0.204 nan 8.190 nan 0.000 0.451 58 L N -1.564 119.792 121.223 0.221 0.000 2.017 58 L HA -0.220 4.120 4.340 0.000 0.000 0.208 58 L C 2.327 179.400 176.870 0.338 0.000 1.073 58 L CA 2.268 57.189 54.840 0.136 0.000 0.745 58 L CB -0.578 41.519 42.059 0.063 0.000 0.894 58 L HN 0.541 nan 8.230 nan 0.000 0.432 59 W N 1.067 122.576 121.300 0.348 0.000 2.355 59 W HA -0.240 4.420 4.660 -0.000 0.000 0.309 59 W C 2.934 179.713 176.519 0.433 0.000 1.206 59 W CA 1.963 59.612 57.345 0.507 0.000 1.284 59 W CB -0.213 29.459 29.460 0.354 0.000 1.145 59 W HN 0.230 nan 8.180 nan 0.000 0.502 60 S N -1.079 114.780 115.700 0.265 0.000 2.406 60 S HA -0.077 4.393 4.470 0.000 0.000 0.224 60 S C 1.259 175.873 174.600 0.024 0.000 1.030 60 S CA 1.420 59.607 58.200 -0.021 0.000 0.958 60 S CB -0.343 62.951 63.200 0.156 0.000 0.811 60 S HN 0.189 nan 8.310 nan 0.000 0.489 61 D N -0.315 120.157 120.400 0.119 0.000 2.566 61 D HA 0.174 4.814 4.640 0.000 0.000 0.253 61 D C 1.571 177.866 176.300 -0.009 0.000 0.992 61 D CA 0.642 54.720 54.000 0.131 0.000 0.940 61 D CB -0.623 40.362 40.800 0.308 0.000 1.095 61 D HN 0.415 nan 8.370 nan 0.000 0.480 62 Y N 1.062 121.148 120.300 -0.356 0.000 2.130 62 Y HA 0.035 4.585 4.550 0.000 0.000 0.287 62 Y C 0.197 175.829 175.900 -0.447 0.000 1.124 62 Y CA 0.698 58.297 58.100 -0.835 0.000 1.118 62 Y CB -0.381 37.254 38.460 -1.376 0.000 0.994 62 Y HN -0.265 nan 8.280 nan 0.000 0.497 63 F N 3.297 123.076 119.950 -0.286 0.000 2.578 63 F HA 0.157 4.684 4.527 0.000 0.000 0.381 63 F C 0.399 175.996 175.800 -0.340 0.000 1.069 63 F CA -0.147 57.638 58.000 -0.359 0.000 1.231 63 F CB 0.142 38.846 39.000 -0.494 0.000 1.086 63 F HN -0.053 nan 8.300 nan 0.000 0.564 64 K N 4.922 125.193 120.400 -0.214 0.000 2.211 64 K HA 0.359 4.679 4.320 0.000 0.000 0.237 64 K C -1.777 174.698 176.600 -0.209 0.000 1.002 64 K CA -2.076 54.035 56.287 -0.292 0.000 0.885 64 K CB 0.616 32.824 32.500 -0.488 0.000 1.136 64 K HN 0.087 nan 8.250 nan 0.000 0.448 65 P HA -0.165 nan 4.420 nan 0.000 0.217 65 P C -1.505 175.802 177.300 0.011 0.000 1.158 65 P CA 1.924 65.088 63.100 0.108 0.000 0.887 65 P CB -0.595 31.123 31.700 0.031 0.000 0.792 66 P HA -0.164 nan 4.420 nan 0.000 0.218 66 P C 1.186 178.440 177.300 -0.078 0.000 1.148 66 P CA 1.496 64.514 63.100 -0.137 0.000 0.822 66 P CB -0.512 31.060 31.700 -0.214 0.000 0.784 67 H N -2.459 116.527 119.070 -0.140 0.000 2.357 67 H HA -0.071 4.485 4.556 0.000 0.000 0.301 67 H C 1.547 176.756 175.328 -0.199 0.000 1.082 67 H CA 0.734 56.684 56.048 -0.164 0.000 1.342 67 H CB -0.535 29.054 29.762 -0.287 0.000 1.389 67 H HN 0.095 nan 8.280 nan 0.000 0.511 68 F N 1.154 121.132 119.950 0.047 0.000 2.293 68 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 68 F C 2.280 178.072 175.800 -0.014 0.000 1.086 68 F CA 0.709 58.668 58.000 -0.068 0.000 1.375 68 F CB -0.034 38.883 39.000 -0.138 0.000 1.045 68 F HN 0.142 nan 8.300 nan 0.000 0.516 69 E N -0.195 120.083 120.200 0.131 0.000 2.072 69 E HA -0.085 4.266 4.350 0.000 0.000 0.190 69 E C 2.370 178.942 176.600 -0.047 0.000 0.982 69 E CA 1.161 57.590 56.400 0.049 0.000 0.803 69 E CB -0.552 29.159 29.700 0.019 0.000 0.755 69 E HN 0.234 nan 8.360 nan 0.000 0.453 70 S N 0.029 115.651 115.700 -0.130 0.000 2.402 70 S HA -0.101 4.369 4.470 0.000 0.000 0.229 70 S C 0.226 174.417 174.600 -0.683 0.000 1.021 70 S CA 0.848 58.799 58.200 -0.416 0.000 0.974 70 S CB -0.101 62.786 63.200 -0.521 0.000 0.800 70 S HN 0.223 nan 8.310 nan 0.000 0.484 71 Y N -0.048 120.241 120.300 -0.019 0.000 2.662 71 Y HA 0.372 4.922 4.550 0.000 0.000 0.358 71 Y C -2.331 173.574 175.900 0.008 0.000 1.041 71 Y CA -2.488 55.594 58.100 -0.030 0.000 1.184 71 Y CB 0.554 38.953 38.460 -0.100 0.000 1.114 71 Y HN 0.057 nan 8.280 nan 0.000 0.650 72 P HA -0.194 nan 4.420 nan 0.000 0.218 72 P C 1.085 178.472 177.300 0.145 0.000 1.146 72 P CA 1.572 64.749 63.100 0.128 0.000 0.820 72 P CB 0.473 32.222 31.700 0.081 0.000 0.778 73 E N -1.546 118.732 120.200 0.131 0.000 2.479 73 E HA 0.033 4.383 4.350 0.000 0.000 0.193 73 E C 1.607 178.269 176.600 0.104 0.000 1.049 73 E CA -0.065 56.403 56.400 0.113 0.000 0.870 73 E CB -0.463 29.294 29.700 0.095 0.000 0.944 73 E HN 0.203 nan 8.360 nan 0.000 0.492 74 L N 1.131 122.415 121.223 0.100 0.000 2.046 74 L HA -0.179 4.161 4.340 0.000 0.000 0.208 74 L C 2.057 179.005 176.870 0.130 0.000 1.077 74 L CA 1.845 56.704 54.840 0.031 0.000 0.747 74 L CB -0.512 41.476 42.059 -0.118 0.000 0.896 74 L HN 0.163 nan 8.230 nan 0.000 0.432 75 H N -0.937 118.287 119.070 0.258 0.000 2.290 75 H HA -0.132 4.425 4.556 0.000 0.000 0.298 75 H C 2.103 177.439 175.328 0.012 0.000 1.087 75 H CA 2.089 58.249 56.048 0.187 0.000 1.291 75 H CB -0.681 29.134 29.762 0.089 0.000 1.369 75 H HN 0.351 nan 8.280 nan 0.000 0.492 76 T N 1.852 116.487 114.554 0.136 0.000 2.746 76 T HA -0.128 4.222 4.350 0.000 0.000 0.267 76 T C 2.230 176.890 174.700 -0.066 0.000 1.039 76 T CA 1.069 63.176 62.100 0.012 0.000 1.142 76 T CB -0.473 68.411 68.868 0.026 0.000 0.866 76 T HN 0.069 nan 8.240 nan 0.000 0.444 77 L N 1.420 122.627 121.223 -0.028 0.000 1.989 77 L HA -0.061 4.279 4.340 0.000 0.000 0.211 77 L C 2.453 179.242 176.870 -0.136 0.000 1.071 77 L CA 1.664 56.460 54.840 -0.073 0.000 0.749 77 L CB -0.865 41.202 42.059 0.013 0.000 0.890 77 L HN 0.088 nan 8.230 nan 0.000 0.431 78 V N 0.278 120.159 119.914 -0.055 0.000 2.343 78 V HA -0.299 3.821 4.120 0.000 0.000 0.247 78 V C 2.533 178.508 176.094 -0.198 0.000 1.051 78 V CA 2.034 64.293 62.300 -0.069 0.000 1.036 78 V CB -1.052 30.786 31.823 0.025 0.000 0.654 78 V HN 0.625 nan 8.190 nan 0.000 0.451 79 N N 0.205 118.758 118.700 -0.244 0.000 2.120 79 N HA -0.213 4.527 4.740 0.000 0.000 0.188 79 N C 1.873 177.228 175.510 -0.260 0.000 1.024 79 N CA 1.796 54.682 53.050 -0.273 0.000 0.852 79 N CB 0.029 38.372 38.487 -0.239 0.000 1.003 79 N HN 0.632 nan 8.380 nan 0.000 0.424 80 E N 0.333 120.331 120.200 -0.337 0.000 2.106 80 E HA -0.112 4.238 4.350 0.000 0.000 0.192 80 E C 2.028 178.287 176.600 -0.569 0.000 0.984 80 E CA 0.925 57.020 56.400 -0.509 0.000 0.806 80 E CB -0.098 29.106 29.700 -0.827 0.000 0.750 80 E HN 0.408 nan 8.360 nan 0.000 0.458 81 A N 1.369 123.897 122.820 -0.487 0.000 1.877 81 A HA -0.176 4.144 4.320 0.000 0.000 0.216 81 A C 2.594 180.138 177.584 -0.068 0.000 1.186 81 A CA 1.843 53.772 52.037 -0.180 0.000 0.620 81 A CB -0.970 18.008 19.000 -0.037 0.000 0.822 81 A HN 0.233 nan 8.150 nan 0.000 0.443 82 V N -2.109 117.744 119.914 -0.100 0.000 2.427 82 V HA -0.192 3.928 4.120 0.000 0.000 0.248 82 V C 2.016 178.074 176.094 -0.059 0.000 1.051 82 V CA 2.279 64.540 62.300 -0.065 0.000 1.048 82 V CB -0.915 30.850 31.823 -0.096 0.000 0.666 82 V HN 0.480 nan 8.190 nan 0.000 0.456 83 K N 1.028 121.374 120.400 -0.091 0.000 2.148 83 K HA 0.084 4.404 4.320 0.000 0.000 0.204 83 K C 2.390 178.981 176.600 -0.015 0.000 1.050 83 K CA 1.365 57.614 56.287 -0.062 0.000 0.942 83 K CB -0.447 32.002 32.500 -0.084 0.000 0.724 83 K HN 0.588 nan 8.250 nan 0.000 0.446 84 A N 1.102 123.928 122.820 0.009 0.000 1.969 84 A HA -0.095 4.225 4.320 0.000 0.000 0.218 84 A C 2.013 179.636 177.584 0.064 0.000 1.169 84 A CA 1.095 53.186 52.037 0.090 0.000 0.635 84 A CB -0.419 18.723 19.000 0.237 0.000 0.810 84 A HN 0.152 nan 8.150 nan 0.000 0.445 85 L N -0.777 120.472 121.223 0.043 0.000 2.109 85 L HA -0.104 4.236 4.340 0.000 0.000 0.207 85 L C 2.776 179.658 176.870 0.019 0.000 1.086 85 L CA 1.206 56.067 54.840 0.035 0.000 0.760 85 L CB -0.293 41.785 42.059 0.032 0.000 0.910 85 L HN 0.298 nan 8.230 nan 0.000 0.437 86 S N -0.047 115.657 115.700 0.006 0.000 2.382 86 S HA -0.155 4.316 4.470 0.000 0.000 0.228 86 S C 2.182 176.784 174.600 0.004 0.000 1.027 86 S CA 1.187 59.387 58.200 -0.001 0.000 0.991 86 S CB -0.224 62.968 63.200 -0.013 0.000 0.823 86 S HN 0.495 nan 8.310 nan 0.000 0.469 87 A N 1.452 124.279 122.820 0.012 0.000 1.930 87 A HA 0.148 4.468 4.320 0.000 0.000 0.217 87 A C 2.323 179.917 177.584 0.017 0.000 1.175 87 A CA 1.589 53.635 52.037 0.016 0.000 0.627 87 A CB -0.956 18.060 19.000 0.028 0.000 0.815 87 A HN 0.507 nan 8.150 nan 0.000 0.443 88 A N -0.167 122.666 122.820 0.022 0.000 1.972 88 A HA -0.139 4.181 4.320 0.000 0.000 0.219 88 A C 2.078 179.668 177.584 0.010 0.000 1.169 88 A CA 1.717 53.766 52.037 0.020 0.000 0.635 88 A CB -0.388 18.629 19.000 0.028 0.000 0.810 88 A HN 0.543 nan 8.150 nan 0.000 0.446 89 K N -0.396 120.007 120.400 0.006 0.000 2.097 89 K HA -0.058 4.262 4.320 0.000 0.000 0.206 89 K C 1.791 178.388 176.600 -0.007 0.000 1.049 89 K CA 1.195 57.480 56.287 -0.003 0.000 0.933 89 K CB -0.238 32.258 32.500 -0.005 0.000 0.717 89 K HN 0.424 nan 8.250 nan 0.000 0.442 90 A N 0.668 123.486 122.820 -0.003 0.000 2.278 90 A HA 0.070 4.390 4.320 0.000 0.000 0.212 90 A C 0.511 178.094 177.584 -0.002 0.000 1.213 90 A CA 0.034 52.068 52.037 -0.005 0.000 0.840 90 A CB 0.149 19.147 19.000 -0.004 0.000 0.866 90 A HN 0.128 nan 8.150 nan 0.000 0.489 91 S N -1.621 114.079 115.700 0.001 0.000 2.569 91 S HA 0.467 4.937 4.470 0.000 0.000 0.280 91 S C 0.740 175.343 174.600 0.004 0.000 1.111 91 S CA 0.330 58.533 58.200 0.004 0.000 0.887 91 S CB 1.514 64.719 63.200 0.009 0.000 1.095 91 S HN 0.519 nan 8.310 nan 0.000 0.476 92 T N -0.727 113.832 114.554 0.008 0.000 3.054 92 T HA 0.241 4.591 4.350 0.000 0.000 0.255 92 T C 0.068 174.780 174.700 0.020 0.000 1.035 92 T CA -0.145 61.962 62.100 0.013 0.000 0.941 92 T CB -0.163 68.714 68.868 0.016 0.000 1.026 92 T HN 0.484 nan 8.240 nan 0.000 0.533 93 D N 2.911 123.321 120.400 0.017 0.000 2.339 93 D HA 0.236 4.876 4.640 0.000 0.000 0.256 93 D C -1.714 174.596 176.300 0.018 0.000 1.214 93 D CA -2.436 51.574 54.000 0.017 0.000 0.877 93 D CB 1.803 42.611 40.800 0.014 0.000 1.111 93 D HN 0.007 nan 8.370 nan 0.000 0.478 94 P HA -0.133 nan 4.420 nan 0.000 0.220 94 P C 0.872 178.181 177.300 0.014 0.000 1.144 94 P CA 1.170 64.282 63.100 0.019 0.000 0.800 94 P CB 0.233 31.945 31.700 0.020 0.000 0.772 95 A N -0.394 122.433 122.820 0.010 0.000 1.972 95 A HA -0.192 4.128 4.320 0.000 0.000 0.219 95 A C 2.246 179.834 177.584 0.006 0.000 1.169 95 A CA 2.369 54.409 52.037 0.005 0.000 0.635 95 A CB -1.869 17.133 19.000 0.003 0.000 0.810 95 A HN 0.345 nan 8.150 nan 0.000 0.446 96 T N -2.925 111.638 114.554 0.014 0.000 2.857 96 T HA 0.050 4.400 4.350 0.000 0.000 0.266 96 T C 1.905 176.622 174.700 0.028 0.000 1.048 96 T CA 1.497 63.611 62.100 0.023 0.000 1.139 96 T CB -0.823 68.059 68.868 0.024 0.000 0.874 96 T HN 0.373 nan 8.240 nan 0.000 0.455 97 G N 0.870 109.684 108.800 0.024 0.000 2.408 97 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 97 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 97 G C 1.649 176.564 174.900 0.024 0.000 1.150 97 G CA 0.903 46.020 45.100 0.028 0.000 0.776 97 G HN 0.536 nan 8.290 nan 0.000 0.542 98 Q N 0.675 120.482 119.800 0.011 0.000 2.119 98 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 98 Q C 2.346 178.333 176.000 -0.023 0.000 0.972 98 Q CA 1.747 57.548 55.803 -0.003 0.000 0.847 98 Q CB -0.329 28.403 28.738 -0.010 0.000 0.903 98 Q HN 0.532 nan 8.270 nan 0.000 0.433 99 K N -0.812 119.573 120.400 -0.025 0.000 2.057 99 K HA -0.134 4.186 4.320 0.000 0.000 0.207 99 K C 1.831 178.414 176.600 -0.027 0.000 1.049 99 K CA 1.262 57.505 56.287 -0.073 0.000 0.931 99 K CB -0.279 32.207 32.500 -0.024 0.000 0.714 99 K HN 0.257 nan 8.250 nan 0.000 0.440 100 A N 1.210 124.074 122.820 0.074 0.000 1.898 100 A HA -0.106 4.214 4.320 0.000 0.000 0.216 100 A C 2.097 179.748 177.584 0.111 0.000 1.181 100 A CA 1.175 53.302 52.037 0.150 0.000 0.620 100 A CB -0.568 18.497 19.000 0.107 0.000 0.819 100 A HN 0.319 nan 8.150 nan 0.000 0.442 101 L N -0.394 120.860 121.223 0.052 0.000 2.083 101 L HA -0.206 4.134 4.340 0.000 0.000 0.209 101 L C 2.027 178.911 176.870 0.022 0.000 1.083 101 L CA 1.388 56.251 54.840 0.039 0.000 0.752 101 L CB -0.586 41.486 42.059 0.021 0.000 0.899 101 L HN 0.330 nan 8.230 nan 0.000 0.433 102 D N -0.886 119.492 120.400 -0.036 0.000 2.117 102 D HA -0.197 4.443 4.640 0.000 0.000 0.198 102 D C 2.083 178.351 176.300 -0.054 0.000 0.982 102 D CA 1.393 55.339 54.000 -0.092 0.000 0.828 102 D CB -0.196 40.479 40.800 -0.208 0.000 0.967 102 D HN 0.257 nan 8.370 nan 0.000 0.464 103 Y N 1.062 121.375 120.300 0.022 0.000 2.181 103 Y HA -0.054 4.495 4.550 -0.000 0.000 0.288 103 Y C 2.473 178.392 175.900 0.030 0.000 1.146 103 Y CA 0.301 58.416 58.100 0.024 0.000 1.164 103 Y CB -0.603 37.869 38.460 0.020 0.000 0.982 103 Y HN -0.032 nan 8.280 nan 0.000 0.515 104 I N -0.578 120.107 120.570 0.192 0.000 2.208 104 I HA -0.361 3.809 4.170 0.000 0.000 0.245 104 I C 2.532 178.708 176.117 0.098 0.000 1.097 104 I CA 1.263 62.636 61.300 0.122 0.000 1.363 104 I CB -0.623 37.430 38.000 0.088 0.000 1.051 104 I HN 0.176 nan 8.210 nan 0.000 0.413 105 A N 0.057 122.928 122.820 0.084 0.000 1.933 105 A HA -0.252 4.068 4.320 0.000 0.000 0.218 105 A C 2.258 179.895 177.584 0.088 0.000 1.175 105 A CA 1.526 53.609 52.037 0.075 0.000 0.628 105 A CB -0.520 18.508 19.000 0.047 0.000 0.814 105 A HN 0.485 nan 8.150 nan 0.000 0.444 106 Q N -0.664 119.193 119.800 0.096 0.000 2.079 106 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 106 Q C 2.026 178.078 176.000 0.087 0.000 0.974 106 Q CA 1.426 57.285 55.803 0.094 0.000 0.840 106 Q CB -0.268 28.545 28.738 0.125 0.000 0.898 106 Q HN 0.751 nan 8.270 nan 0.000 0.430 107 I N 0.726 121.359 120.570 0.105 0.000 2.252 107 I HA -0.260 3.910 4.170 0.000 0.000 0.245 107 I C 1.994 178.192 176.117 0.135 0.000 1.102 107 I CA 1.294 62.662 61.300 0.112 0.000 1.385 107 I CB -0.243 37.839 38.000 0.138 0.000 1.064 107 I HN 0.222 nan 8.210 nan 0.000 0.414 108 D N 1.116 121.584 120.400 0.114 0.000 2.123 108 D HA -0.216 4.424 4.640 0.000 0.000 0.196 108 D C 2.165 178.629 176.300 0.274 0.000 0.992 108 D CA 1.558 55.646 54.000 0.147 0.000 0.833 108 D CB 0.124 41.029 40.800 0.174 0.000 0.954 108 D HN 0.167 nan 8.370 nan 0.000 0.455 109 K N -0.200 120.322 120.400 0.203 0.000 2.057 109 K HA -0.084 4.236 4.320 0.000 0.000 0.207 109 K C 2.290 178.948 176.600 0.098 0.000 1.049 109 K CA 1.087 57.485 56.287 0.184 0.000 0.931 109 K CB -0.114 32.449 32.500 0.105 0.000 0.714 109 K HN 0.301 nan 8.250 nan 0.000 0.440 110 I N 0.369 120.931 120.570 -0.014 0.000 2.315 110 I HA -0.253 3.917 4.170 0.000 0.000 0.248 110 I C 2.245 178.292 176.117 -0.117 0.000 1.117 110 I CA 0.928 62.077 61.300 -0.252 0.000 1.404 110 I CB -0.251 37.487 38.000 -0.436 0.000 1.071 110 I HN 0.071 nan 8.210 nan 0.000 0.419 111 F N 1.177 121.074 119.950 -0.089 0.000 2.065 111 F HA -0.272 4.255 4.527 0.001 0.000 0.298 111 F C 2.078 177.655 175.800 -0.371 0.000 1.112 111 F CA 1.774 59.624 58.000 -0.250 0.000 1.212 111 F CB -0.599 38.073 39.000 -0.547 0.000 0.975 111 F HN -0.009 nan 8.300 nan 0.000 0.476 112 W N 0.641 121.934 121.300 -0.012 0.000 2.425 112 W HA -0.102 4.558 4.660 -0.000 0.000 0.277 112 W C 2.423 178.855 176.519 -0.144 0.000 1.231 112 W CA 0.720 57.996 57.345 -0.115 0.000 1.248 112 W CB -0.272 29.214 29.460 0.043 0.000 1.117 112 W HN -0.008 nan 8.180 nan 0.000 0.568 113 E N -0.143 120.090 120.200 0.056 0.000 2.072 113 E HA -0.164 4.186 4.350 0.000 0.000 0.191 113 E C 2.266 178.862 176.600 -0.007 0.000 0.985 113 E CA 2.137 58.561 56.400 0.040 0.000 0.801 113 E CB -0.853 28.861 29.700 0.024 0.000 0.750 113 E HN 0.347 nan 8.360 nan 0.000 0.452 114 T N -0.475 114.000 114.554 -0.132 0.000 2.867 114 T HA -0.064 4.286 4.350 0.000 0.000 0.268 114 T C 1.719 176.330 174.700 -0.148 0.000 1.057 114 T CA 0.745 62.745 62.100 -0.167 0.000 1.136 114 T CB 0.050 68.630 68.868 -0.480 0.000 0.874 114 T HN -0.079 nan 8.240 nan 0.000 0.466 115 K N 1.484 121.732 120.400 -0.254 0.000 2.097 115 K HA 0.049 4.369 4.320 0.000 0.000 0.205 115 K C 2.245 178.838 176.600 -0.011 0.000 1.050 115 K CA 1.064 57.240 56.287 -0.185 0.000 0.938 115 K CB -0.149 32.180 32.500 -0.285 0.000 0.718 115 K HN 0.487 nan 8.250 nan 0.000 0.442 116 K N 0.527 120.945 120.400 0.031 0.000 2.305 116 K HA 0.095 4.415 4.320 0.000 0.000 0.199 116 K C 1.160 177.787 176.600 0.045 0.000 1.047 116 K CA 0.100 56.420 56.287 0.056 0.000 0.976 116 K CB 0.122 32.665 32.500 0.072 0.000 0.765 116 K HN 0.043 nan 8.250 nan 0.000 0.474 117 A N 0.000 122.846 122.820 0.044 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.068 52.037 0.052 0.000 0.836 117 A CB 0.000 19.046 19.000 0.076 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486