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_I 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 0.000 175.281 175.328 -0.078 0.000 0.993 1 H CA 0.000 55.805 56.048 -0.405 0.000 1.023 1 H CB 0.000 29.633 29.762 -0.215 0.000 1.292 2 C N -0.137 118.907 119.300 -0.426 0.000 2.791 2 C HA 0.348 4.808 4.460 0.000 0.000 0.270 2 C C 0.872 175.808 174.990 -0.090 0.000 1.257 2 C CA 0.431 59.293 59.018 -0.261 0.000 1.699 2 C CB -0.254 27.285 27.740 -0.335 0.000 1.904 2 C HN 0.534 nan 8.230 nan 0.000 0.603 3 D N -0.655 119.719 120.400 -0.043 0.000 3.068 3 D HA -0.162 4.478 4.640 0.000 0.000 0.218 3 D C 0.542 176.841 176.300 -0.001 0.000 1.145 3 D CA 0.919 54.930 54.000 0.019 0.000 0.896 3 D CB -1.364 39.462 40.800 0.042 0.000 1.105 3 D HN 0.534 nan 8.370 nan 0.000 0.423 4 L N 0.536 121.740 121.223 -0.032 0.000 2.044 4 L HA 0.231 4.571 4.340 0.000 0.000 0.205 4 L C -1.048 175.820 176.870 -0.004 0.000 1.075 4 L CA 1.221 56.046 54.840 -0.024 0.000 0.747 4 L CB -1.138 40.895 42.059 -0.043 0.000 0.903 4 L HN 0.155 nan 8.230 nan 0.000 0.435 5 P HA 0.170 nan 4.420 nan 0.000 0.284 5 P C 0.311 177.595 177.300 -0.027 0.000 1.258 5 P CA -0.147 62.954 63.100 0.002 0.000 0.824 5 P CB 1.454 33.189 31.700 0.058 0.000 1.038 6 C N -1.919 117.332 119.300 -0.082 0.000 2.865 6 C HA 0.542 5.002 4.460 0.000 0.000 0.280 6 C C 1.598 176.560 174.990 -0.048 0.000 1.255 6 C CA 0.474 59.443 59.018 -0.081 0.000 1.705 6 C CB -1.058 26.598 27.740 -0.139 0.000 2.080 6 C HN 0.816 nan 8.230 nan 0.000 0.591 7 G N 0.874 109.649 108.800 -0.041 0.000 2.179 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 -0.108 174.829 174.900 0.061 0.000 0.977 7 G CA 0.376 45.520 45.100 0.075 0.000 0.641 7 G HN 0.915 nan 8.290 nan 0.000 0.533 8 V N 0.646 120.493 119.914 -0.112 0.000 2.370 8 V HA 0.773 4.893 4.120 0.000 0.000 0.283 8 V C -0.305 175.656 176.094 -0.221 0.000 1.023 8 V CA -0.616 61.659 62.300 -0.041 0.000 0.857 8 V CB 0.944 32.789 31.823 0.036 0.000 0.985 8 V HN 0.283 nan 8.190 nan 0.000 0.443 9 Y N 2.030 122.331 120.300 0.002 0.000 2.571 9 Y HA 0.672 5.222 4.550 0.000 0.000 0.341 9 Y C -0.539 175.131 175.900 -0.384 0.000 1.076 9 Y CA -1.019 56.961 58.100 -0.200 0.000 1.029 9 Y CB 2.366 40.684 38.460 -0.238 0.000 1.308 9 Y HN 0.557 nan 8.280 nan 0.000 0.461 10 D N 1.865 122.007 120.400 -0.430 0.000 2.688 10 D HA 0.262 4.902 4.640 0.000 0.000 0.210 10 D C -2.571 173.374 176.300 -0.591 0.000 1.333 10 D CA -1.763 51.906 54.000 -0.551 0.000 0.920 10 D CB 2.656 43.331 40.800 -0.207 0.000 1.554 10 D HN 0.119 nan 8.370 nan 0.000 0.579 11 P HA -0.029 nan 4.420 nan 0.000 0.226 11 P C 1.090 178.242 177.300 -0.247 0.000 1.146 11 P CA 0.885 63.701 63.100 -0.473 0.000 0.773 11 P CB 0.294 31.722 31.700 -0.453 0.000 0.772 12 A N -0.138 122.562 122.820 -0.200 0.000 1.986 12 A HA -0.294 4.026 4.320 0.000 0.000 0.220 12 A C 2.197 179.683 177.584 -0.164 0.000 1.171 12 A CA 1.585 53.553 52.037 -0.114 0.000 0.640 12 A CB -1.054 17.907 19.000 -0.065 0.000 0.811 12 A HN 0.245 nan 8.150 nan 0.000 0.451 13 Q N -0.720 118.904 119.800 -0.293 0.000 2.050 13 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 13 Q C 2.512 178.337 176.000 -0.291 0.000 0.980 13 Q CA 1.498 57.028 55.803 -0.455 0.000 0.840 13 Q CB -0.412 27.767 28.738 -0.930 0.000 0.898 13 Q HN 0.695 nan 8.270 nan 0.000 0.424 14 A N 1.409 124.129 122.820 -0.166 0.000 1.877 14 A HA -0.224 4.096 4.320 0.000 0.000 0.216 14 A C 2.079 179.685 177.584 0.037 0.000 1.186 14 A CA 1.564 53.637 52.037 0.060 0.000 0.620 14 A CB -0.581 18.453 19.000 0.057 0.000 0.822 14 A HN 0.245 nan 8.150 nan 0.000 0.443 15 R N -0.273 120.220 120.500 -0.012 0.000 2.083 15 R HA -0.124 4.216 4.340 0.000 0.000 0.237 15 R C 1.960 178.267 176.300 0.012 0.000 1.137 15 R CA 1.913 58.017 56.100 0.006 0.000 0.951 15 R CB -0.436 29.862 30.300 -0.003 0.000 0.851 15 R HN 0.562 nan 8.270 nan 0.000 0.434 16 I N 0.932 121.499 120.570 -0.006 0.000 2.226 16 I HA -0.249 3.922 4.170 0.000 0.000 0.245 16 I C 2.207 178.343 176.117 0.031 0.000 1.100 16 I CA 1.185 62.488 61.300 0.005 0.000 1.374 16 I CB -0.276 37.716 38.000 -0.013 0.000 1.057 16 I HN 0.206 nan 8.210 nan 0.000 0.413 17 E N 0.968 121.203 120.200 0.058 0.000 2.106 17 E HA -0.161 4.189 4.350 0.000 0.000 0.192 17 E C 2.353 178.989 176.600 0.059 0.000 0.984 17 E CA 1.390 57.836 56.400 0.077 0.000 0.806 17 E CB -0.305 29.477 29.700 0.137 0.000 0.750 17 E HN 0.501 nan 8.360 nan 0.000 0.458 18 A N 1.342 124.197 122.820 0.059 0.000 1.972 18 A HA -0.192 4.128 4.320 0.000 0.000 0.219 18 A C 2.004 179.612 177.584 0.038 0.000 1.169 18 A CA 1.370 53.437 52.037 0.050 0.000 0.635 18 A CB -0.384 18.649 19.000 0.054 0.000 0.810 18 A HN 0.195 nan 8.150 nan 0.000 0.446 19 E N -0.382 119.838 120.200 0.033 0.000 2.150 19 E HA -0.090 4.260 4.350 0.000 0.000 0.193 19 E C 2.205 178.822 176.600 0.028 0.000 0.985 19 E CA 1.093 57.509 56.400 0.027 0.000 0.814 19 E CB -0.082 29.631 29.700 0.021 0.000 0.752 19 E HN 0.559 nan 8.360 nan 0.000 0.466 20 S N 0.152 115.871 115.700 0.031 0.000 2.368 20 S HA -0.117 4.353 4.470 0.000 0.000 0.224 20 S C 2.139 176.756 174.600 0.028 0.000 1.029 20 S CA 0.653 58.871 58.200 0.030 0.000 0.988 20 S CB -0.048 63.170 63.200 0.031 0.000 0.838 20 S HN 0.061 nan 8.310 nan 0.000 0.462 21 V N 2.056 121.987 119.914 0.028 0.000 2.255 21 V HA -0.230 3.890 4.120 0.000 0.000 0.247 21 V C 2.434 178.542 176.094 0.024 0.000 1.051 21 V CA 1.944 64.258 62.300 0.023 0.000 1.018 21 V CB -0.516 31.323 31.823 0.026 0.000 0.641 21 V HN 0.446 nan 8.190 nan 0.000 0.445 22 K N 0.005 120.422 120.400 0.028 0.000 2.057 22 K HA -0.163 4.157 4.320 0.000 0.000 0.207 22 K C 2.191 178.810 176.600 0.031 0.000 1.049 22 K CA 1.499 57.803 56.287 0.027 0.000 0.931 22 K CB -0.324 32.191 32.500 0.025 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 1.192 124.032 122.820 0.033 0.000 1.978 23 A HA -0.138 4.183 4.320 0.000 0.000 0.220 23 A C 2.025 179.643 177.584 0.056 0.000 1.170 23 A CA 1.393 53.455 52.037 0.041 0.000 0.636 23 A CB -0.482 18.541 19.000 0.039 0.000 0.810 23 A HN 0.348 nan 8.150 nan 0.000 0.448 24 I N -0.752 119.846 120.570 0.047 0.000 2.353 24 I HA -0.270 3.900 4.170 0.000 0.000 0.248 24 I C 2.718 178.869 176.117 0.057 0.000 1.119 24 I CA 1.259 62.589 61.300 0.050 0.000 1.417 24 I CB -0.367 37.638 38.000 0.008 0.000 1.078 24 I HN 0.407 nan 8.210 nan 0.000 0.421 25 Q N 0.537 120.362 119.800 0.041 0.000 2.124 25 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 25 Q C 2.062 178.097 176.000 0.058 0.000 0.977 25 Q CA 1.484 57.311 55.803 0.041 0.000 0.850 25 Q CB -0.141 28.614 28.738 0.029 0.000 0.901 25 Q HN 0.534 nan 8.270 nan 0.000 0.429 26 E N 0.809 121.043 120.200 0.057 0.000 2.110 26 E HA -0.163 4.187 4.350 0.000 0.000 0.193 26 E C 1.863 178.511 176.600 0.080 0.000 0.988 26 E CA 0.885 57.318 56.400 0.055 0.000 0.804 26 E CB 0.088 29.814 29.700 0.043 0.000 0.745 26 E HN 0.229 nan 8.360 nan 0.000 0.458 27 K N 0.115 120.587 120.400 0.121 0.000 2.097 27 K HA -0.046 4.274 4.320 0.000 0.000 0.205 27 K C 2.122 178.894 176.600 0.286 0.000 1.050 27 K CA 0.983 57.381 56.287 0.186 0.000 0.938 27 K CB -0.025 32.651 32.500 0.295 0.000 0.718 27 K HN 0.133 nan 8.250 nan 0.000 0.442 28 M N 0.282 120.042 119.600 0.266 0.000 2.159 28 M HA -0.132 4.348 4.480 0.000 0.000 0.263 28 M C 2.349 178.744 176.300 0.159 0.000 1.063 28 M CA 1.474 56.927 55.300 0.255 0.000 1.110 28 M CB -0.307 32.358 32.600 0.107 0.000 1.374 28 M HN 0.166 nan 8.290 nan 0.000 0.411 29 A N 0.087 122.967 122.820 0.101 0.000 2.070 29 A HA 0.062 4.382 4.320 0.000 0.000 0.220 29 A C 2.146 179.759 177.584 0.048 0.000 1.159 29 A CA 1.725 53.799 52.037 0.062 0.000 0.656 29 A CB -0.596 18.430 19.000 0.044 0.000 0.800 29 A HN 0.509 nan 8.150 nan 0.000 0.453 30 A N -1.386 121.463 122.820 0.048 0.000 2.308 30 A HA 0.286 4.607 4.320 0.000 0.000 0.217 30 A C 0.543 178.109 177.584 -0.031 0.000 1.216 30 A CA 0.292 52.332 52.037 0.005 0.000 0.864 30 A CB -0.048 18.946 19.000 -0.011 0.000 0.902 30 A HN 0.377 nan 8.150 nan 0.000 0.499 31 N N 0.541 119.239 118.700 -0.002 0.000 2.571 31 N HA 0.160 4.901 4.740 0.000 0.000 0.286 31 N C -1.078 174.488 175.510 0.093 0.000 1.138 31 N CA -0.201 52.817 53.050 -0.054 0.000 0.859 31 N CB 1.468 39.730 38.487 -0.374 0.000 1.414 31 N HN 0.153 nan 8.380 nan 0.000 0.529 32 D N 1.024 121.460 120.400 0.060 0.000 2.328 32 D HA 0.024 4.664 4.640 0.000 0.000 0.221 32 D C -0.045 176.307 176.300 0.087 0.000 1.072 32 D CA -0.202 53.846 54.000 0.080 0.000 0.850 32 D CB -0.220 40.606 40.800 0.043 0.000 0.922 32 D HN 0.539 nan 8.370 nan 0.000 0.516 33 D N 0.098 120.562 120.400 0.106 0.000 2.493 33 D HA -0.077 4.563 4.640 0.000 0.000 0.240 33 D C 1.326 177.702 176.300 0.126 0.000 1.142 33 D CA -0.348 53.721 54.000 0.116 0.000 0.872 33 D CB 0.693 41.575 40.800 0.137 0.000 1.173 33 D HN -0.016 nan 8.370 nan 0.000 0.467 34 L N 4.700 125.944 121.223 0.036 0.000 2.013 34 L HA -0.204 4.136 4.340 0.000 0.000 0.212 34 L C 1.597 178.394 176.870 -0.122 0.000 1.073 34 L CA 2.053 56.845 54.840 -0.081 0.000 0.753 34 L CB -0.863 41.074 42.059 -0.203 0.000 0.890 34 L HN 0.684 nan 8.230 nan 0.000 0.432 35 H N -2.130 116.984 119.070 0.073 0.000 2.387 35 H HA -0.171 4.386 4.556 0.000 0.000 0.299 35 H C 1.795 177.168 175.328 0.076 0.000 1.090 35 H CA 2.166 58.251 56.048 0.062 0.000 1.332 35 H CB -0.358 29.443 29.762 0.064 0.000 1.386 35 H HN 0.439 nan 8.280 nan 0.000 0.516 36 F N 1.549 121.560 119.950 0.101 0.000 2.186 36 F HA -0.191 4.337 4.527 0.000 0.000 0.299 36 F C 2.120 177.937 175.800 0.028 0.000 1.090 36 F CA 1.112 59.146 58.000 0.057 0.000 1.307 36 F CB -0.023 39.003 39.000 0.043 0.000 1.019 36 F HN 0.060 nan 8.300 nan 0.000 0.489 37 Q N 0.476 120.268 119.800 -0.013 0.000 2.084 37 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 37 Q C 2.483 178.393 176.000 -0.150 0.000 0.978 37 Q CA 1.971 57.716 55.803 -0.096 0.000 0.844 37 Q CB -0.495 28.242 28.738 -0.001 0.000 0.898 37 Q HN 0.517 nan 8.270 nan 0.000 0.426 38 I N 0.257 120.762 120.570 -0.108 0.000 2.163 38 I HA -0.274 3.896 4.170 0.000 0.000 0.240 38 I C 2.558 178.607 176.117 -0.114 0.000 1.081 38 I CA 1.087 62.332 61.300 -0.090 0.000 1.353 38 I CB -0.259 37.707 38.000 -0.057 0.000 1.054 38 I HN 0.120 nan 8.210 nan 0.000 0.407 39 R N 0.822 121.241 120.500 -0.135 0.000 2.083 39 R HA -0.162 4.178 4.340 0.000 0.000 0.237 39 R C 2.457 178.618 176.300 -0.232 0.000 1.137 39 R CA 1.597 57.607 56.100 -0.150 0.000 0.951 39 R CB -0.590 29.634 30.300 -0.127 0.000 0.851 39 R HN 0.389 nan 8.270 nan 0.000 0.434 40 A N 0.523 123.093 122.820 -0.417 0.000 1.902 40 A HA -0.162 4.158 4.320 0.000 0.000 0.217 40 A C 2.218 179.683 177.584 -0.199 0.000 1.181 40 A CA 1.991 53.790 52.037 -0.397 0.000 0.623 40 A CB -0.846 17.791 19.000 -0.605 0.000 0.818 40 A HN 0.289 nan 8.150 nan 0.000 0.443 41 T N -0.305 114.152 114.554 -0.162 0.000 2.684 41 T HA -0.138 4.212 4.350 0.000 0.000 0.267 41 T C 1.891 176.546 174.700 -0.074 0.000 1.036 41 T CA 1.621 63.665 62.100 -0.094 0.000 1.148 41 T CB -0.528 68.294 68.868 -0.076 0.000 0.863 41 T HN 0.143 nan 8.240 nan 0.000 0.436 42 V N 1.313 121.181 119.914 -0.077 0.000 2.282 42 V HA -0.173 3.947 4.120 0.000 0.000 0.249 42 V C 2.367 178.432 176.094 -0.050 0.000 1.057 42 V CA 1.685 63.952 62.300 -0.055 0.000 1.032 42 V CB -0.553 31.240 31.823 -0.050 0.000 0.645 42 V HN 0.490 nan 8.190 nan 0.000 0.447 43 I N -0.433 120.100 120.570 -0.063 0.000 2.353 43 I HA -0.199 3.971 4.170 0.000 0.000 0.248 43 I C 2.509 178.604 176.117 -0.037 0.000 1.119 43 I CA 1.518 62.790 61.300 -0.047 0.000 1.417 43 I CB -0.387 37.580 38.000 -0.054 0.000 1.078 43 I HN 0.277 nan 8.210 nan 0.000 0.421 44 K N 1.277 121.649 120.400 -0.046 0.000 2.097 44 K HA -0.261 4.060 4.320 0.000 0.000 0.206 44 K C 2.036 178.624 176.600 -0.019 0.000 1.049 44 K CA 1.669 57.939 56.287 -0.028 0.000 0.933 44 K CB 0.027 32.507 32.500 -0.032 0.000 0.717 44 K HN 0.058 nan 8.250 nan 0.000 0.442 45 E N 0.920 121.104 120.200 -0.026 0.000 2.058 45 E HA -0.213 4.137 4.350 0.000 0.000 0.194 45 E C 2.006 178.596 176.600 -0.017 0.000 0.997 45 E CA 1.812 58.200 56.400 -0.020 0.000 0.801 45 E CB 0.016 29.701 29.700 -0.025 0.000 0.746 45 E HN 0.404 nan 8.360 nan 0.000 0.450 46 Q N -0.650 119.138 119.800 -0.020 0.000 2.084 46 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 46 Q C 2.147 178.141 176.000 -0.010 0.000 0.978 46 Q CA 1.252 57.043 55.803 -0.019 0.000 0.844 46 Q CB -0.044 28.683 28.738 -0.019 0.000 0.898 46 Q HN 0.077 nan 8.270 nan 0.000 0.426 47 R N 0.388 120.887 120.500 -0.001 0.000 2.090 47 R HA 0.011 4.351 4.340 0.000 0.000 0.228 47 R C 2.042 178.355 176.300 0.022 0.000 1.110 47 R CA 1.272 57.382 56.100 0.016 0.000 0.973 47 R CB -1.147 29.166 30.300 0.021 0.000 0.869 47 R HN 0.275 nan 8.270 nan 0.000 0.440 48 A N 1.106 123.934 122.820 0.014 0.000 1.969 48 A HA -0.164 4.156 4.320 0.000 0.000 0.218 48 A C 2.149 179.741 177.584 0.013 0.000 1.169 48 A CA 1.597 53.645 52.037 0.018 0.000 0.635 48 A CB -0.286 18.720 19.000 0.011 0.000 0.810 48 A HN 0.290 nan 8.150 nan 0.000 0.445 49 E N 0.270 120.470 120.200 -0.000 0.000 2.106 49 E HA -0.104 4.247 4.350 0.000 0.000 0.192 49 E C 1.772 178.365 176.600 -0.012 0.000 0.984 49 E CA 1.152 57.548 56.400 -0.007 0.000 0.806 49 E CB -0.407 29.281 29.700 -0.020 0.000 0.750 49 E HN 0.589 nan 8.360 nan 0.000 0.458 50 L N -0.157 121.048 121.223 -0.032 0.000 2.056 50 L HA -0.093 4.247 4.340 0.000 0.000 0.207 50 L C 2.499 179.314 176.870 -0.091 0.000 1.078 50 L CA 1.073 55.853 54.840 -0.100 0.000 0.749 50 L CB -0.545 41.480 42.059 -0.058 0.000 0.901 50 L HN 0.226 nan 8.230 nan 0.000 0.433 51 A N 0.143 122.990 122.820 0.045 0.000 1.902 51 A HA -0.225 4.095 4.320 0.000 0.000 0.217 51 A C 2.315 179.946 177.584 0.078 0.000 1.181 51 A CA 1.700 53.807 52.037 0.116 0.000 0.623 51 A CB -0.327 18.729 19.000 0.094 0.000 0.818 51 A HN 0.328 nan 8.150 nan 0.000 0.443 52 K N -1.491 118.933 120.400 0.041 0.000 2.057 52 K HA -0.176 4.144 4.320 0.000 0.000 0.206 52 K C 2.081 178.705 176.600 0.039 0.000 1.050 52 K CA 1.576 57.881 56.287 0.030 0.000 0.935 52 K CB -0.343 32.165 32.500 0.014 0.000 0.715 52 K HN 0.748 nan 8.250 nan 0.000 0.439 53 H N 0.734 119.763 119.070 -0.068 0.000 2.321 53 H HA -0.131 4.426 4.556 0.000 0.000 0.300 53 H C 1.981 177.299 175.328 -0.018 0.000 1.087 53 H CA 1.829 57.831 56.048 -0.077 0.000 1.319 53 H CB 0.018 29.673 29.762 -0.178 0.000 1.379 53 H HN 0.249 nan 8.280 nan 0.000 0.501 54 H N -0.003 119.066 119.070 -0.002 0.000 2.353 54 H HA -0.097 4.460 4.556 0.000 0.000 0.300 54 H C 2.588 177.891 175.328 -0.042 0.000 1.090 54 H CA 1.496 57.515 56.048 -0.049 0.000 1.327 54 H CB -0.301 29.465 29.762 0.007 0.000 1.383 54 H HN 0.378 nan 8.280 nan 0.000 0.508 55 L N 0.385 121.675 121.223 0.112 0.000 2.056 55 L HA -0.151 4.189 4.340 0.000 0.000 0.207 55 L C 2.113 179.071 176.870 0.147 0.000 1.078 55 L CA 1.014 55.918 54.840 0.107 0.000 0.749 55 L CB -0.254 41.848 42.059 0.072 0.000 0.901 55 L HN 0.112 nan 8.230 nan 0.000 0.433 56 D N -0.235 120.217 120.400 0.088 0.000 2.144 56 D HA -0.154 4.487 4.640 0.000 0.000 0.199 56 D C 2.299 178.745 176.300 0.244 0.000 0.984 56 D CA 1.040 55.140 54.000 0.166 0.000 0.834 56 D CB -0.129 40.720 40.800 0.082 0.000 0.955 56 D HN 0.096 nan 8.370 nan 0.000 0.465 57 V N 0.931 120.892 119.914 0.079 0.000 2.427 57 V HA -0.180 3.941 4.120 0.000 0.000 0.248 57 V C 2.599 178.820 176.094 0.211 0.000 1.051 57 V CA 0.944 63.320 62.300 0.126 0.000 1.048 57 V CB -0.338 31.519 31.823 0.057 0.000 0.666 57 V HN 0.207 nan 8.190 nan 0.000 0.456 58 L N -1.544 119.787 121.223 0.179 0.000 2.017 58 L HA -0.217 4.123 4.340 0.000 0.000 0.208 58 L C 2.319 179.380 176.870 0.319 0.000 1.073 58 L CA 2.290 57.178 54.840 0.081 0.000 0.745 58 L CB -0.555 41.536 42.059 0.053 0.000 0.894 58 L HN 0.546 nan 8.230 nan 0.000 0.432 59 W N 1.093 122.588 121.300 0.325 0.000 2.355 59 W HA -0.246 4.414 4.660 0.000 0.000 0.309 59 W C 2.959 179.717 176.519 0.399 0.000 1.206 59 W CA 2.039 59.667 57.345 0.473 0.000 1.284 59 W CB -0.260 29.390 29.460 0.316 0.000 1.145 59 W HN 0.228 nan 8.180 nan 0.000 0.502 60 S N -0.753 115.115 115.700 0.279 0.000 2.377 60 S HA -0.117 4.354 4.470 0.000 0.000 0.223 60 S C 1.327 175.935 174.600 0.014 0.000 1.030 60 S CA 1.512 59.700 58.200 -0.019 0.000 0.970 60 S CB -0.508 62.790 63.200 0.163 0.000 0.830 60 S HN 0.211 nan 8.310 nan 0.000 0.473 61 D N -0.252 120.210 120.400 0.103 0.000 2.414 61 D HA 0.155 4.795 4.640 0.000 0.000 0.237 61 D C 1.646 177.934 176.300 -0.019 0.000 0.975 61 D CA 0.779 54.846 54.000 0.112 0.000 0.917 61 D CB -0.624 40.347 40.800 0.286 0.000 1.061 61 D HN 0.451 nan 8.370 nan 0.000 0.480 62 Y N 0.922 120.984 120.300 -0.396 0.000 2.130 62 Y HA 0.045 4.595 4.550 0.000 0.000 0.287 62 Y C 0.216 175.842 175.900 -0.457 0.000 1.124 62 Y CA 0.632 58.240 58.100 -0.820 0.000 1.118 62 Y CB -0.347 37.214 38.460 -1.498 0.000 0.994 62 Y HN -0.269 nan 8.280 nan 0.000 0.497 63 F N 3.228 123.002 119.950 -0.293 0.000 2.538 63 F HA 0.171 4.698 4.527 0.000 0.000 0.371 63 F C 0.402 176.028 175.800 -0.290 0.000 1.087 63 F CA -0.140 57.658 58.000 -0.336 0.000 1.250 63 F CB 0.194 38.932 39.000 -0.438 0.000 1.110 63 F HN -0.060 nan 8.300 nan 0.000 0.570 64 K N 4.707 125.029 120.400 -0.131 0.000 2.258 64 K HA 0.368 4.688 4.320 0.000 0.000 0.236 64 K C -1.809 174.674 176.600 -0.194 0.000 1.008 64 K CA -2.001 54.139 56.287 -0.245 0.000 0.869 64 K CB 0.670 32.916 32.500 -0.424 0.000 1.171 64 K HN 0.084 nan 8.250 nan 0.000 0.447 65 P HA -0.144 nan 4.420 nan 0.000 0.216 65 P C -1.499 175.791 177.300 -0.018 0.000 1.157 65 P CA 1.833 64.989 63.100 0.093 0.000 0.880 65 P CB -0.577 31.142 31.700 0.031 0.000 0.791 66 P HA -0.170 nan 4.420 nan 0.000 0.218 66 P C 1.156 178.384 177.300 -0.120 0.000 1.148 66 P CA 1.521 64.520 63.100 -0.169 0.000 0.822 66 P CB -0.519 31.032 31.700 -0.249 0.000 0.784 67 H N -2.705 116.281 119.070 -0.139 0.000 2.357 67 H HA -0.056 4.501 4.556 0.000 0.000 0.301 67 H C 1.526 176.736 175.328 -0.196 0.000 1.082 67 H CA 0.734 56.683 56.048 -0.164 0.000 1.342 67 H CB -0.559 29.018 29.762 -0.308 0.000 1.389 67 H HN 0.104 nan 8.280 nan 0.000 0.511 68 F N 0.919 120.900 119.950 0.051 0.000 2.325 68 F HA -0.095 4.432 4.527 0.000 0.000 0.299 68 F C 2.484 178.288 175.800 0.007 0.000 1.090 68 F CA 0.814 58.776 58.000 -0.065 0.000 1.392 68 F CB -0.068 38.823 39.000 -0.181 0.000 1.053 68 F HN 0.219 nan 8.300 nan 0.000 0.521 69 E N 0.033 120.324 120.200 0.152 0.000 2.072 69 E HA -0.113 4.237 4.350 0.000 0.000 0.190 69 E C 2.162 178.772 176.600 0.017 0.000 0.982 69 E CA 1.091 57.540 56.400 0.081 0.000 0.803 69 E CB 0.026 29.751 29.700 0.042 0.000 0.755 69 E HN 0.259 nan 8.360 nan 0.000 0.453 70 S N -0.455 115.234 115.700 -0.018 0.000 2.428 70 S HA -0.079 4.391 4.470 0.000 0.000 0.230 70 S C 0.035 174.399 174.600 -0.393 0.000 1.014 70 S CA 0.642 58.724 58.200 -0.197 0.000 0.957 70 S CB -0.056 63.014 63.200 -0.217 0.000 0.784 70 S HN 0.228 nan 8.310 nan 0.000 0.499 71 Y N 0.471 120.762 120.300 -0.015 0.000 2.863 71 Y HA 0.357 4.907 4.550 0.000 0.000 0.348 71 Y C -2.255 173.656 175.900 0.018 0.000 1.028 71 Y CA -2.419 55.667 58.100 -0.023 0.000 1.213 71 Y CB 0.791 39.195 38.460 -0.093 0.000 1.120 71 Y HN 0.083 nan 8.280 nan 0.000 0.598 72 P HA -0.174 nan 4.420 nan 0.000 0.220 72 P C 0.886 178.277 177.300 0.151 0.000 1.144 72 P CA 1.492 64.672 63.100 0.133 0.000 0.800 72 P CB 0.496 32.247 31.700 0.084 0.000 0.772 73 E N -1.547 118.740 120.200 0.144 0.000 2.474 73 E HA 0.062 4.412 4.350 0.000 0.000 0.195 73 E C 1.579 178.251 176.600 0.120 0.000 1.039 73 E CA -0.167 56.309 56.400 0.127 0.000 0.881 73 E CB -0.465 29.300 29.700 0.108 0.000 0.970 73 E HN 0.192 nan 8.360 nan 0.000 0.486 74 L N 1.254 122.548 121.223 0.118 0.000 2.046 74 L HA -0.176 4.164 4.340 0.000 0.000 0.208 74 L C 2.054 179.014 176.870 0.149 0.000 1.077 74 L CA 1.891 56.752 54.840 0.035 0.000 0.747 74 L CB -0.543 41.436 42.059 -0.134 0.000 0.896 74 L HN 0.158 nan 8.230 nan 0.000 0.432 75 H N -0.902 118.332 119.070 0.274 0.000 2.290 75 H HA -0.136 4.420 4.556 0.000 0.000 0.298 75 H C 2.118 177.463 175.328 0.028 0.000 1.087 75 H CA 2.091 58.260 56.048 0.201 0.000 1.291 75 H CB -0.733 29.087 29.762 0.098 0.000 1.369 75 H HN 0.354 nan 8.280 nan 0.000 0.492 76 T N 1.851 116.501 114.554 0.159 0.000 2.684 76 T HA -0.139 4.211 4.350 0.000 0.000 0.267 76 T C 2.247 176.928 174.700 -0.032 0.000 1.036 76 T CA 1.203 63.326 62.100 0.037 0.000 1.148 76 T CB -0.517 68.381 68.868 0.050 0.000 0.863 76 T HN 0.088 nan 8.240 nan 0.000 0.436 77 L N 1.345 122.569 121.223 0.003 0.000 2.012 77 L HA -0.057 4.283 4.340 0.000 0.000 0.210 77 L C 2.421 179.221 176.870 -0.117 0.000 1.073 77 L CA 1.631 56.449 54.840 -0.037 0.000 0.748 77 L CB -0.749 41.328 42.059 0.029 0.000 0.891 77 L HN 0.090 nan 8.230 nan 0.000 0.431 78 V N 0.193 120.074 119.914 -0.056 0.000 2.358 78 V HA -0.270 3.851 4.120 0.000 0.000 0.246 78 V C 2.513 178.479 176.094 -0.214 0.000 1.047 78 V CA 1.933 64.183 62.300 -0.084 0.000 1.035 78 V CB -1.057 30.781 31.823 0.024 0.000 0.658 78 V HN 0.618 nan 8.190 nan 0.000 0.452 79 N N 0.330 118.880 118.700 -0.249 0.000 2.120 79 N HA -0.216 4.524 4.740 0.000 0.000 0.188 79 N C 1.865 177.208 175.510 -0.277 0.000 1.024 79 N CA 1.789 54.669 53.050 -0.283 0.000 0.852 79 N CB 0.054 38.395 38.487 -0.244 0.000 1.003 79 N HN 0.629 nan 8.380 nan 0.000 0.424 80 E N 0.298 120.292 120.200 -0.344 0.000 2.106 80 E HA -0.105 4.245 4.350 0.000 0.000 0.192 80 E C 2.020 178.192 176.600 -0.714 0.000 0.984 80 E CA 1.021 57.100 56.400 -0.536 0.000 0.806 80 E CB -0.097 29.169 29.700 -0.723 0.000 0.750 80 E HN 0.410 nan 8.360 nan 0.000 0.458 81 A N 1.186 123.631 122.820 -0.626 0.000 1.877 81 A HA -0.160 4.160 4.320 0.000 0.000 0.216 81 A C 2.562 180.058 177.584 -0.147 0.000 1.186 81 A CA 1.690 53.528 52.037 -0.331 0.000 0.620 81 A CB -0.903 18.030 19.000 -0.111 0.000 0.822 81 A HN 0.235 nan 8.150 nan 0.000 0.443 82 V N -2.185 117.638 119.914 -0.153 0.000 2.626 82 V HA -0.165 3.956 4.120 0.000 0.000 0.252 82 V C 1.960 178.000 176.094 -0.089 0.000 1.067 82 V CA 2.228 64.469 62.300 -0.099 0.000 1.081 82 V CB -0.842 30.910 31.823 -0.118 0.000 0.686 82 V HN 0.475 nan 8.190 nan 0.000 0.468 83 K N 0.983 121.308 120.400 -0.125 0.000 2.155 83 K HA 0.118 4.438 4.320 0.000 0.000 0.203 83 K C 2.417 178.994 176.600 -0.039 0.000 1.052 83 K CA 1.301 57.535 56.287 -0.088 0.000 0.948 83 K CB -0.415 32.020 32.500 -0.109 0.000 0.728 83 K HN 0.579 nan 8.250 nan 0.000 0.448 84 A N 1.262 124.066 122.820 -0.027 0.000 1.933 84 A HA -0.119 4.202 4.320 0.000 0.000 0.218 84 A C 2.047 179.663 177.584 0.054 0.000 1.175 84 A CA 1.195 53.278 52.037 0.075 0.000 0.628 84 A CB -0.499 18.639 19.000 0.231 0.000 0.814 84 A HN 0.150 nan 8.150 nan 0.000 0.444 85 L N -0.673 120.568 121.223 0.029 0.000 2.109 85 L HA -0.114 4.227 4.340 0.000 0.000 0.207 85 L C 2.795 179.671 176.870 0.010 0.000 1.086 85 L CA 1.248 56.103 54.840 0.025 0.000 0.760 85 L CB -0.338 41.734 42.059 0.021 0.000 0.910 85 L HN 0.296 nan 8.230 nan 0.000 0.437 86 S N 0.000 115.698 115.700 -0.004 0.000 2.368 86 S HA -0.156 4.314 4.470 0.000 0.000 0.225 86 S C 2.197 176.796 174.600 -0.001 0.000 1.030 86 S CA 1.197 59.392 58.200 -0.009 0.000 0.999 86 S CB -0.253 62.934 63.200 -0.021 0.000 0.844 86 S HN 0.494 nan 8.310 nan 0.000 0.459 87 A N 1.417 124.241 122.820 0.006 0.000 1.930 87 A HA 0.152 4.472 4.320 0.000 0.000 0.217 87 A C 2.312 179.905 177.584 0.015 0.000 1.175 87 A CA 1.576 53.620 52.037 0.013 0.000 0.627 87 A CB -0.915 18.100 19.000 0.025 0.000 0.815 87 A HN 0.505 nan 8.150 nan 0.000 0.443 88 A N -0.081 122.751 122.820 0.021 0.000 1.930 88 A HA -0.133 4.188 4.320 0.000 0.000 0.217 88 A C 2.071 179.660 177.584 0.009 0.000 1.175 88 A CA 1.711 53.760 52.037 0.020 0.000 0.627 88 A CB -0.386 18.630 19.000 0.027 0.000 0.815 88 A HN 0.543 nan 8.150 nan 0.000 0.443 89 K N -0.282 120.121 120.400 0.004 0.000 2.097 89 K HA -0.062 4.259 4.320 0.000 0.000 0.206 89 K C 1.804 178.400 176.600 -0.006 0.000 1.049 89 K CA 1.204 57.489 56.287 -0.003 0.000 0.933 89 K CB -0.259 32.237 32.500 -0.006 0.000 0.717 89 K HN 0.420 nan 8.250 nan 0.000 0.442 90 A N 0.661 123.479 122.820 -0.003 0.000 2.259 90 A HA 0.062 4.382 4.320 0.000 0.000 0.208 90 A C 0.543 178.126 177.584 -0.001 0.000 1.201 90 A CA 0.090 52.124 52.037 -0.004 0.000 0.824 90 A CB 0.102 19.100 19.000 -0.003 0.000 0.838 90 A HN 0.134 nan 8.150 nan 0.000 0.485 91 S N -1.656 114.045 115.700 0.002 0.000 2.569 91 S HA 0.468 4.938 4.470 0.000 0.000 0.280 91 S C 0.690 175.294 174.600 0.006 0.000 1.111 91 S CA 0.318 58.521 58.200 0.005 0.000 0.887 91 S CB 1.513 64.719 63.200 0.010 0.000 1.095 91 S HN 0.519 nan 8.310 nan 0.000 0.476 92 T N -0.701 113.858 114.554 0.009 0.000 3.054 92 T HA 0.249 4.600 4.350 0.000 0.000 0.255 92 T C -0.009 174.703 174.700 0.019 0.000 1.035 92 T CA -0.189 61.920 62.100 0.014 0.000 0.941 92 T CB -0.149 68.729 68.868 0.017 0.000 1.026 92 T HN 0.476 nan 8.240 nan 0.000 0.533 93 D N 2.789 123.199 120.400 0.016 0.000 2.325 93 D HA 0.258 4.898 4.640 0.000 0.000 0.251 93 D C -1.753 174.558 176.300 0.018 0.000 1.196 93 D CA -2.505 51.505 54.000 0.017 0.000 0.866 93 D CB 1.892 42.701 40.800 0.014 0.000 1.101 93 D HN -0.000 nan 8.370 nan 0.000 0.476 94 P HA -0.097 nan 4.420 nan 0.000 0.221 94 P C 0.858 178.166 177.300 0.015 0.000 1.145 94 P CA 0.995 64.107 63.100 0.019 0.000 0.795 94 P CB 0.216 31.928 31.700 0.020 0.000 0.775 95 A N -0.372 122.455 122.820 0.011 0.000 2.015 95 A HA -0.169 4.151 4.320 0.000 0.000 0.219 95 A C 2.202 179.792 177.584 0.010 0.000 1.163 95 A CA 2.224 54.265 52.037 0.006 0.000 0.646 95 A CB -1.806 17.197 19.000 0.004 0.000 0.806 95 A HN 0.343 nan 8.150 nan 0.000 0.448 96 T N -2.973 111.591 114.554 0.017 0.000 2.812 96 T HA 0.052 4.402 4.350 0.000 0.000 0.264 96 T C 1.933 176.653 174.700 0.033 0.000 1.042 96 T CA 1.442 63.558 62.100 0.027 0.000 1.140 96 T CB -0.860 68.024 68.868 0.027 0.000 0.870 96 T HN 0.356 nan 8.240 nan 0.000 0.445 97 G N 0.967 109.783 108.800 0.027 0.000 2.422 97 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 97 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 97 G C 1.652 176.569 174.900 0.029 0.000 1.146 97 G CA 0.969 46.087 45.100 0.031 0.000 0.769 97 G HN 0.543 nan 8.290 nan 0.000 0.547 98 Q N 0.655 120.464 119.800 0.016 0.000 2.119 98 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 98 Q C 2.351 178.343 176.000 -0.014 0.000 0.972 98 Q CA 1.723 57.527 55.803 0.002 0.000 0.847 98 Q CB -0.329 28.404 28.738 -0.007 0.000 0.903 98 Q HN 0.524 nan 8.270 nan 0.000 0.433 99 K N -0.777 119.616 120.400 -0.012 0.000 2.063 99 K HA -0.147 4.174 4.320 0.000 0.000 0.208 99 K C 1.836 178.442 176.600 0.010 0.000 1.048 99 K CA 1.274 57.531 56.287 -0.050 0.000 0.928 99 K CB -0.274 32.229 32.500 0.004 0.000 0.713 99 K HN 0.269 nan 8.250 nan 0.000 0.442 100 A N 1.305 124.189 122.820 0.107 0.000 1.902 100 A HA -0.116 4.204 4.320 0.000 0.000 0.217 100 A C 2.123 179.788 177.584 0.135 0.000 1.181 100 A CA 1.186 53.333 52.037 0.184 0.000 0.623 100 A CB -0.561 18.509 19.000 0.117 0.000 0.818 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 L N -0.357 120.905 121.223 0.064 0.000 2.083 101 L HA -0.207 4.133 4.340 0.000 0.000 0.209 101 L C 2.007 178.894 176.870 0.027 0.000 1.083 101 L CA 1.434 56.301 54.840 0.045 0.000 0.752 101 L CB -0.630 41.444 42.059 0.024 0.000 0.899 101 L HN 0.325 nan 8.230 nan 0.000 0.433 102 D N -0.912 119.469 120.400 -0.031 0.000 2.144 102 D HA -0.198 4.442 4.640 0.000 0.000 0.199 102 D C 2.054 178.317 176.300 -0.062 0.000 0.984 102 D CA 1.385 55.331 54.000 -0.090 0.000 0.834 102 D CB -0.172 40.509 40.800 -0.199 0.000 0.955 102 D HN 0.295 nan 8.370 nan 0.000 0.465 103 Y N 0.868 121.179 120.300 0.018 0.000 2.200 103 Y HA -0.008 4.542 4.550 0.000 0.000 0.290 103 Y C 2.444 178.357 175.900 0.022 0.000 1.137 103 Y CA 0.273 58.384 58.100 0.018 0.000 1.163 103 Y CB -0.510 37.958 38.460 0.013 0.000 0.988 103 Y HN -0.055 nan 8.280 nan 0.000 0.518 104 I N -0.541 120.143 120.570 0.191 0.000 2.264 104 I HA -0.351 3.819 4.170 0.000 0.000 0.248 104 I C 2.542 178.713 176.117 0.091 0.000 1.111 104 I CA 1.221 62.590 61.300 0.115 0.000 1.382 104 I CB -0.591 37.459 38.000 0.082 0.000 1.060 104 I HN 0.177 nan 8.210 nan 0.000 0.418 105 A N 0.170 123.037 122.820 0.079 0.000 1.908 105 A HA -0.271 4.049 4.320 0.000 0.000 0.218 105 A C 2.256 179.891 177.584 0.085 0.000 1.181 105 A CA 1.654 53.734 52.037 0.072 0.000 0.627 105 A CB -0.586 18.442 19.000 0.045 0.000 0.818 105 A HN 0.491 nan 8.150 nan 0.000 0.445 106 Q N -0.682 119.171 119.800 0.088 0.000 2.119 106 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 106 Q C 2.029 178.075 176.000 0.076 0.000 0.972 106 Q CA 1.431 57.286 55.803 0.087 0.000 0.847 106 Q CB -0.295 28.507 28.738 0.107 0.000 0.903 106 Q HN 0.750 nan 8.270 nan 0.000 0.433 107 I N 0.741 121.364 120.570 0.089 0.000 2.226 107 I HA -0.269 3.902 4.170 0.000 0.000 0.245 107 I C 1.998 178.183 176.117 0.112 0.000 1.100 107 I CA 1.374 62.724 61.300 0.084 0.000 1.374 107 I CB -0.223 37.841 38.000 0.106 0.000 1.057 107 I HN 0.218 nan 8.210 nan 0.000 0.413 108 D N 0.990 121.452 120.400 0.103 0.000 2.104 108 D HA -0.270 4.371 4.640 0.000 0.000 0.194 108 D C 2.230 178.688 176.300 0.265 0.000 0.994 108 D CA 1.505 55.593 54.000 0.147 0.000 0.830 108 D CB 0.032 40.937 40.800 0.175 0.000 0.959 108 D HN 0.103 nan 8.370 nan 0.000 0.452 109 K N -0.118 120.401 120.400 0.198 0.000 2.032 109 K HA -0.149 4.171 4.320 0.000 0.000 0.209 109 K C 2.207 178.880 176.600 0.121 0.000 1.048 109 K CA 1.301 57.701 56.287 0.188 0.000 0.927 109 K CB -0.201 32.371 32.500 0.120 0.000 0.712 109 K HN 0.231 nan 8.250 nan 0.000 0.441 110 I N 0.518 121.089 120.570 0.001 0.000 2.226 110 I HA -0.250 3.921 4.170 0.000 0.000 0.245 110 I C 2.169 178.211 176.117 -0.125 0.000 1.100 110 I CA 0.954 62.112 61.300 -0.235 0.000 1.374 110 I CB -0.261 37.424 38.000 -0.525 0.000 1.057 110 I HN 0.196 nan 8.210 nan 0.000 0.413 111 F N 0.830 120.711 119.950 -0.116 0.000 2.069 111 F HA -0.282 4.245 4.527 0.000 0.000 0.298 111 F C 2.080 177.642 175.800 -0.397 0.000 1.113 111 F CA 1.744 59.573 58.000 -0.285 0.000 1.214 111 F CB -0.637 38.024 39.000 -0.565 0.000 0.978 111 F HN 0.005 nan 8.300 nan 0.000 0.474 112 W N 0.970 122.257 121.300 -0.022 0.000 2.374 112 W HA -0.108 4.552 4.660 0.000 0.000 0.288 112 W C 2.449 178.887 176.519 -0.136 0.000 1.218 112 W CA 1.273 58.547 57.345 -0.119 0.000 1.245 112 W CB -0.434 29.057 29.460 0.052 0.000 1.126 112 W HN 0.090 nan 8.180 nan 0.000 0.545 113 E N -0.472 119.791 120.200 0.104 0.000 2.110 113 E HA -0.214 4.136 4.350 0.000 0.000 0.193 113 E C 2.211 178.835 176.600 0.040 0.000 0.988 113 E CA 2.007 58.466 56.400 0.098 0.000 0.804 113 E CB -0.404 29.382 29.700 0.143 0.000 0.745 113 E HN 0.315 nan 8.360 nan 0.000 0.458 114 T N -0.581 113.919 114.554 -0.091 0.000 2.951 114 T HA -0.033 4.318 4.350 0.000 0.000 0.268 114 T C 1.739 176.366 174.700 -0.122 0.000 1.073 114 T CA 0.526 62.557 62.100 -0.116 0.000 1.134 114 T CB 0.093 68.727 68.868 -0.390 0.000 0.884 114 T HN -0.126 nan 8.240 nan 0.000 0.479 115 K N 1.600 121.858 120.400 -0.237 0.000 2.103 115 K HA 0.062 4.382 4.320 0.000 0.000 0.204 115 K C 2.185 178.790 176.600 0.008 0.000 1.052 115 K CA 1.176 57.362 56.287 -0.168 0.000 0.945 115 K CB -0.223 32.112 32.500 -0.276 0.000 0.722 115 K HN 0.610 nan 8.250 nan 0.000 0.443 116 K N 0.478 120.909 120.400 0.052 0.000 2.404 116 K HA 0.163 4.483 4.320 0.000 0.000 0.194 116 K C 0.616 177.251 176.600 0.059 0.000 1.023 116 K CA 0.028 56.360 56.287 0.074 0.000 1.094 116 K CB 0.297 32.856 32.500 0.097 0.000 0.841 116 K HN -0.042 nan 8.250 nan 0.000 0.523 117 A N 0.000 122.854 122.820 0.057 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.073 52.037 0.060 0.000 0.836 117 A CB 0.000 19.048 19.000 0.080 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486