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_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 0.000 175.291 175.328 -0.061 0.000 0.993 1 H CA 0.000 55.834 56.048 -0.357 0.000 1.023 1 H CB 0.000 29.623 29.762 -0.232 0.000 1.292 2 C N -0.542 118.832 119.300 0.125 0.000 2.906 2 C HA 0.443 4.904 4.460 0.000 0.000 0.274 2 C C 0.834 175.854 174.990 0.050 0.000 1.257 2 C CA 0.386 59.410 59.018 0.010 0.000 1.695 2 C CB -0.129 27.632 27.740 0.036 0.000 1.958 2 C HN 0.525 nan 8.230 nan 0.000 0.619 3 D N -0.623 119.826 120.400 0.081 0.000 3.068 3 D HA -0.158 4.483 4.640 0.000 0.000 0.218 3 D C 0.563 176.902 176.300 0.064 0.000 1.145 3 D CA 0.899 54.952 54.000 0.089 0.000 0.896 3 D CB -1.351 39.497 40.800 0.081 0.000 1.105 3 D HN 0.521 nan 8.370 nan 0.000 0.423 4 L N 0.628 121.882 121.223 0.052 0.000 2.044 4 L HA 0.205 4.545 4.340 0.000 0.000 0.205 4 L C -1.030 175.865 176.870 0.041 0.000 1.075 4 L CA 1.370 56.234 54.840 0.040 0.000 0.747 4 L CB -1.190 40.888 42.059 0.030 0.000 0.903 4 L HN 0.160 nan 8.230 nan 0.000 0.435 5 P HA 0.165 nan 4.420 nan 0.000 0.284 5 P C 0.329 177.645 177.300 0.025 0.000 1.258 5 P CA -0.129 63.005 63.100 0.056 0.000 0.824 5 P CB 1.430 33.189 31.700 0.097 0.000 1.038 6 C N -1.926 117.365 119.300 -0.016 0.000 2.865 6 C HA 0.536 4.996 4.460 0.000 0.000 0.280 6 C C 1.593 176.544 174.990 -0.065 0.000 1.255 6 C CA 0.447 59.440 59.018 -0.042 0.000 1.705 6 C CB -1.064 26.642 27.740 -0.056 0.000 2.080 6 C HN 0.811 nan 8.230 nan 0.000 0.591 7 G N 0.826 109.583 108.800 -0.071 0.000 2.159 7 G HA2 -0.188 3.773 3.960 0.000 0.000 0.256 7 G HA3 -0.188 3.773 3.960 0.000 0.000 0.256 7 G C -0.123 174.742 174.900 -0.059 0.000 0.977 7 G CA 0.342 45.453 45.100 0.020 0.000 0.652 7 G HN 0.910 nan 8.290 nan 0.000 0.531 8 V N 0.749 120.463 119.914 -0.334 0.000 2.370 8 V HA 0.753 4.873 4.120 0.000 0.000 0.283 8 V C -0.328 175.360 176.094 -0.677 0.000 1.023 8 V CA -0.655 61.417 62.300 -0.380 0.000 0.857 8 V CB 0.843 32.419 31.823 -0.412 0.000 0.985 8 V HN 0.275 nan 8.190 nan 0.000 0.443 9 Y N 2.058 122.236 120.300 -0.204 0.000 2.562 9 Y HA 0.697 5.247 4.550 0.001 0.000 0.345 9 Y C -0.437 175.216 175.900 -0.411 0.000 1.045 9 Y CA -1.040 56.884 58.100 -0.292 0.000 1.028 9 Y CB 2.390 40.669 38.460 -0.303 0.000 1.297 9 Y HN 0.551 nan 8.280 nan 0.000 0.463 10 D N 2.058 122.219 120.400 -0.399 0.000 2.548 10 D HA 0.246 4.886 4.640 0.000 0.000 0.214 10 D C -2.561 173.426 176.300 -0.522 0.000 1.345 10 D CA -1.695 52.002 54.000 -0.506 0.000 0.945 10 D CB 2.566 43.274 40.800 -0.155 0.000 1.499 10 D HN 0.125 nan 8.370 nan 0.000 0.579 11 P HA -0.063 nan 4.420 nan 0.000 0.223 11 P C 1.117 178.297 177.300 -0.201 0.000 1.144 11 P CA 1.012 63.852 63.100 -0.435 0.000 0.783 11 P CB 0.307 31.754 31.700 -0.422 0.000 0.771 12 A N -0.224 122.509 122.820 -0.145 0.000 1.986 12 A HA -0.300 4.020 4.320 0.000 0.000 0.220 12 A C 2.205 179.723 177.584 -0.110 0.000 1.171 12 A CA 1.618 53.615 52.037 -0.065 0.000 0.640 12 A CB -1.080 17.910 19.000 -0.017 0.000 0.811 12 A HN 0.243 nan 8.150 nan 0.000 0.451 13 Q N -0.757 118.915 119.800 -0.213 0.000 2.061 13 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 13 Q C 2.514 178.355 176.000 -0.266 0.000 0.984 13 Q CA 1.547 57.124 55.803 -0.377 0.000 0.846 13 Q CB -0.412 27.861 28.738 -0.775 0.000 0.902 13 Q HN 0.699 nan 8.270 nan 0.000 0.421 14 A N 1.325 124.058 122.820 -0.146 0.000 1.877 14 A HA -0.222 4.098 4.320 0.000 0.000 0.216 14 A C 2.068 179.684 177.584 0.053 0.000 1.186 14 A CA 1.539 53.620 52.037 0.072 0.000 0.620 14 A CB -0.579 18.465 19.000 0.074 0.000 0.822 14 A HN 0.246 nan 8.150 nan 0.000 0.443 15 R N -0.205 120.300 120.500 0.009 0.000 2.083 15 R HA -0.134 4.207 4.340 0.000 0.000 0.237 15 R C 1.977 178.294 176.300 0.029 0.000 1.137 15 R CA 1.971 58.085 56.100 0.024 0.000 0.951 15 R CB -0.448 29.862 30.300 0.017 0.000 0.851 15 R HN 0.568 nan 8.270 nan 0.000 0.434 16 I N 0.905 121.484 120.570 0.015 0.000 2.226 16 I HA -0.253 3.917 4.170 0.000 0.000 0.245 16 I C 2.210 178.354 176.117 0.045 0.000 1.100 16 I CA 1.193 62.507 61.300 0.023 0.000 1.374 16 I CB -0.328 37.678 38.000 0.010 0.000 1.057 16 I HN 0.221 nan 8.210 nan 0.000 0.413 17 E N 0.983 121.226 120.200 0.070 0.000 2.106 17 E HA -0.155 4.195 4.350 0.000 0.000 0.192 17 E C 2.337 178.977 176.600 0.067 0.000 0.984 17 E CA 1.374 57.826 56.400 0.087 0.000 0.806 17 E CB -0.278 29.511 29.700 0.147 0.000 0.750 17 E HN 0.499 nan 8.360 nan 0.000 0.458 18 A N 1.379 124.239 122.820 0.067 0.000 1.969 18 A HA -0.188 4.133 4.320 0.000 0.000 0.218 18 A C 1.987 179.599 177.584 0.045 0.000 1.169 18 A CA 1.335 53.406 52.037 0.057 0.000 0.635 18 A CB -0.365 18.672 19.000 0.062 0.000 0.810 18 A HN 0.205 nan 8.150 nan 0.000 0.445 19 E N -0.286 119.939 120.200 0.041 0.000 2.150 19 E HA -0.086 4.264 4.350 0.000 0.000 0.193 19 E C 2.167 178.788 176.600 0.034 0.000 0.985 19 E CA 1.080 57.500 56.400 0.034 0.000 0.814 19 E CB -0.118 29.600 29.700 0.030 0.000 0.752 19 E HN 0.546 nan 8.360 nan 0.000 0.466 20 S N 0.406 116.128 115.700 0.037 0.000 2.368 20 S HA -0.110 4.360 4.470 0.000 0.000 0.224 20 S C 2.186 176.805 174.600 0.031 0.000 1.029 20 S CA 0.634 58.855 58.200 0.035 0.000 0.988 20 S CB -0.045 63.177 63.200 0.036 0.000 0.838 20 S HN 0.058 nan 8.310 nan 0.000 0.462 21 V N 2.034 121.967 119.914 0.031 0.000 2.255 21 V HA -0.222 3.898 4.120 0.000 0.000 0.247 21 V C 2.425 178.535 176.094 0.027 0.000 1.051 21 V CA 1.939 64.255 62.300 0.025 0.000 1.018 21 V CB -0.516 31.324 31.823 0.029 0.000 0.641 21 V HN 0.445 nan 8.190 nan 0.000 0.445 22 K N 0.062 120.480 120.400 0.030 0.000 2.057 22 K HA -0.171 4.150 4.320 0.000 0.000 0.207 22 K C 2.198 178.818 176.600 0.034 0.000 1.049 22 K CA 1.518 57.823 56.287 0.030 0.000 0.931 22 K CB -0.342 32.175 32.500 0.028 0.000 0.714 22 K HN 0.421 nan 8.250 nan 0.000 0.440 23 A N 1.330 124.171 122.820 0.036 0.000 1.940 23 A HA -0.151 4.169 4.320 0.000 0.000 0.219 23 A C 2.052 179.670 177.584 0.057 0.000 1.176 23 A CA 1.510 53.573 52.037 0.044 0.000 0.631 23 A CB -0.544 18.481 19.000 0.042 0.000 0.814 23 A HN 0.362 nan 8.150 nan 0.000 0.446 24 I N -0.719 119.880 120.570 0.048 0.000 2.315 24 I HA -0.287 3.883 4.170 0.000 0.000 0.248 24 I C 2.736 178.886 176.117 0.054 0.000 1.117 24 I CA 1.358 62.688 61.300 0.049 0.000 1.404 24 I CB -0.424 37.579 38.000 0.006 0.000 1.071 24 I HN 0.438 nan 8.210 nan 0.000 0.419 25 Q N 0.609 120.433 119.800 0.040 0.000 2.084 25 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 25 Q C 2.054 178.090 176.000 0.059 0.000 0.978 25 Q CA 1.440 57.267 55.803 0.041 0.000 0.844 25 Q CB -0.132 28.624 28.738 0.029 0.000 0.898 25 Q HN 0.545 nan 8.270 nan 0.000 0.426 26 E N 0.925 121.160 120.200 0.058 0.000 2.077 26 E HA -0.168 4.182 4.350 0.000 0.000 0.193 26 E C 1.882 178.532 176.600 0.083 0.000 0.989 26 E CA 0.883 57.317 56.400 0.057 0.000 0.800 26 E CB 0.033 29.760 29.700 0.045 0.000 0.746 26 E HN 0.244 nan 8.360 nan 0.000 0.452 27 K N 0.239 120.713 120.400 0.123 0.000 2.097 27 K HA -0.053 4.268 4.320 0.000 0.000 0.205 27 K C 2.140 178.918 176.600 0.297 0.000 1.050 27 K CA 1.056 57.459 56.287 0.193 0.000 0.938 27 K CB -0.046 32.635 32.500 0.302 0.000 0.718 27 K HN 0.130 nan 8.250 nan 0.000 0.442 28 M N 0.229 119.991 119.600 0.270 0.000 2.175 28 M HA -0.113 4.368 4.480 0.000 0.000 0.264 28 M C 2.301 178.700 176.300 0.164 0.000 1.063 28 M CA 1.384 56.840 55.300 0.260 0.000 1.119 28 M CB -0.251 32.411 32.600 0.103 0.000 1.377 28 M HN 0.155 nan 8.290 nan 0.000 0.415 29 A N 0.011 122.894 122.820 0.105 0.000 2.121 29 A HA 0.117 4.438 4.320 0.000 0.000 0.218 29 A C 2.081 179.697 177.584 0.053 0.000 1.154 29 A CA 1.625 53.701 52.037 0.065 0.000 0.679 29 A CB -0.550 18.478 19.000 0.047 0.000 0.795 29 A HN 0.499 nan 8.150 nan 0.000 0.458 30 A N -1.299 121.554 122.820 0.056 0.000 2.390 30 A HA 0.309 4.630 4.320 0.000 0.000 0.232 30 A C 0.474 178.046 177.584 -0.019 0.000 1.233 30 A CA 0.141 52.186 52.037 0.013 0.000 0.907 30 A CB 0.013 19.011 19.000 -0.003 0.000 0.967 30 A HN 0.343 nan 8.150 nan 0.000 0.512 31 N N 0.713 119.422 118.700 0.015 0.000 2.571 31 N HA 0.162 4.902 4.740 0.000 0.000 0.286 31 N C -1.093 174.482 175.510 0.108 0.000 1.138 31 N CA -0.191 52.839 53.050 -0.034 0.000 0.859 31 N CB 1.385 39.668 38.487 -0.340 0.000 1.414 31 N HN 0.167 nan 8.380 nan 0.000 0.529 32 D N 0.777 121.219 120.400 0.070 0.000 2.328 32 D HA 0.018 4.659 4.640 0.000 0.000 0.226 32 D C 0.012 176.370 176.300 0.098 0.000 1.066 32 D CA -0.185 53.867 54.000 0.087 0.000 0.861 32 D CB -0.177 40.653 40.800 0.049 0.000 0.912 32 D HN 0.509 nan 8.370 nan 0.000 0.521 33 D N 0.014 120.486 120.400 0.120 0.000 2.493 33 D HA -0.068 4.572 4.640 0.000 0.000 0.240 33 D C 1.255 177.646 176.300 0.152 0.000 1.142 33 D CA -0.344 53.736 54.000 0.134 0.000 0.872 33 D CB 0.689 41.579 40.800 0.149 0.000 1.173 33 D HN -0.015 nan 8.370 nan 0.000 0.467 34 L N 4.750 126.020 121.223 0.079 0.000 1.989 34 L HA -0.204 4.136 4.340 0.000 0.000 0.211 34 L C 1.598 178.423 176.870 -0.074 0.000 1.071 34 L CA 2.061 56.881 54.840 -0.033 0.000 0.749 34 L CB -0.883 41.091 42.059 -0.141 0.000 0.890 34 L HN 0.677 nan 8.230 nan 0.000 0.431 35 H N -2.091 117.022 119.070 0.073 0.000 2.387 35 H HA -0.168 4.388 4.556 0.000 0.000 0.299 35 H C 1.780 177.156 175.328 0.081 0.000 1.090 35 H CA 2.167 58.252 56.048 0.063 0.000 1.332 35 H CB -0.406 29.395 29.762 0.064 0.000 1.386 35 H HN 0.439 nan 8.280 nan 0.000 0.516 36 F N 1.523 121.537 119.950 0.107 0.000 2.186 36 F HA -0.189 4.339 4.527 0.000 0.000 0.299 36 F C 2.120 177.939 175.800 0.030 0.000 1.090 36 F CA 1.120 59.156 58.000 0.060 0.000 1.307 36 F CB -0.039 38.989 39.000 0.046 0.000 1.019 36 F HN 0.050 nan 8.300 nan 0.000 0.489 37 Q N 0.540 120.340 119.800 0.000 0.000 2.084 37 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 37 Q C 2.494 178.403 176.000 -0.151 0.000 0.978 37 Q CA 2.008 57.755 55.803 -0.093 0.000 0.844 37 Q CB -0.530 28.210 28.738 0.003 0.000 0.898 37 Q HN 0.521 nan 8.270 nan 0.000 0.426 38 I N 0.268 120.772 120.570 -0.110 0.000 2.163 38 I HA -0.284 3.886 4.170 0.000 0.000 0.240 38 I C 2.545 178.590 176.117 -0.120 0.000 1.081 38 I CA 1.133 62.374 61.300 -0.098 0.000 1.353 38 I CB -0.280 37.675 38.000 -0.076 0.000 1.054 38 I HN 0.136 nan 8.210 nan 0.000 0.407 39 R N 0.831 121.251 120.500 -0.135 0.000 2.091 39 R HA -0.163 4.177 4.340 0.000 0.000 0.238 39 R C 2.450 178.612 176.300 -0.231 0.000 1.136 39 R CA 1.569 57.581 56.100 -0.147 0.000 0.959 39 R CB -0.573 29.658 30.300 -0.115 0.000 0.856 39 R HN 0.394 nan 8.270 nan 0.000 0.437 40 A N 0.525 123.095 122.820 -0.417 0.000 1.902 40 A HA -0.160 4.160 4.320 0.000 0.000 0.217 40 A C 2.211 179.671 177.584 -0.206 0.000 1.181 40 A CA 1.973 53.765 52.037 -0.409 0.000 0.623 40 A CB -0.822 17.801 19.000 -0.629 0.000 0.818 40 A HN 0.283 nan 8.150 nan 0.000 0.443 41 T N -0.265 114.189 114.554 -0.167 0.000 2.708 41 T HA -0.131 4.220 4.350 0.000 0.000 0.266 41 T C 1.904 176.558 174.700 -0.078 0.000 1.037 41 T CA 1.629 63.669 62.100 -0.099 0.000 1.146 41 T CB -0.526 68.294 68.868 -0.080 0.000 0.865 41 T HN 0.151 nan 8.240 nan 0.000 0.435 42 V N 1.456 121.322 119.914 -0.080 0.000 2.287 42 V HA -0.174 3.946 4.120 0.000 0.000 0.248 42 V C 2.394 178.457 176.094 -0.053 0.000 1.053 42 V CA 1.666 63.931 62.300 -0.058 0.000 1.027 42 V CB -0.611 31.180 31.823 -0.053 0.000 0.646 42 V HN 0.489 nan 8.190 nan 0.000 0.447 43 I N -0.326 120.205 120.570 -0.066 0.000 2.353 43 I HA -0.226 3.944 4.170 0.000 0.000 0.248 43 I C 2.545 178.638 176.117 -0.039 0.000 1.119 43 I CA 1.677 62.947 61.300 -0.050 0.000 1.417 43 I CB -0.419 37.547 38.000 -0.056 0.000 1.078 43 I HN 0.287 nan 8.210 nan 0.000 0.421 44 K N 1.256 121.627 120.400 -0.049 0.000 2.097 44 K HA -0.266 4.055 4.320 0.000 0.000 0.206 44 K C 2.042 178.629 176.600 -0.021 0.000 1.049 44 K CA 1.711 57.980 56.287 -0.030 0.000 0.933 44 K CB 0.016 32.495 32.500 -0.036 0.000 0.717 44 K HN 0.069 nan 8.250 nan 0.000 0.442 45 E N 0.854 121.037 120.200 -0.028 0.000 2.058 45 E HA -0.210 4.140 4.350 0.000 0.000 0.194 45 E C 1.988 178.576 176.600 -0.020 0.000 0.997 45 E CA 1.786 58.172 56.400 -0.023 0.000 0.801 45 E CB 0.031 29.714 29.700 -0.028 0.000 0.746 45 E HN 0.405 nan 8.360 nan 0.000 0.450 46 Q N -0.597 119.189 119.800 -0.023 0.000 2.050 46 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 46 Q C 2.152 178.144 176.000 -0.013 0.000 0.980 46 Q CA 1.246 57.036 55.803 -0.022 0.000 0.840 46 Q CB -0.068 28.656 28.738 -0.023 0.000 0.898 46 Q HN 0.092 nan 8.270 nan 0.000 0.424 47 R N 0.465 120.964 120.500 -0.002 0.000 2.092 47 R HA 0.013 4.353 4.340 0.000 0.000 0.231 47 R C 2.060 178.374 176.300 0.023 0.000 1.119 47 R CA 1.254 57.364 56.100 0.016 0.000 0.970 47 R CB -1.122 29.192 30.300 0.022 0.000 0.864 47 R HN 0.276 nan 8.270 nan 0.000 0.440 48 A N 1.211 124.039 122.820 0.014 0.000 1.930 48 A HA -0.175 4.145 4.320 0.000 0.000 0.217 48 A C 2.166 179.757 177.584 0.012 0.000 1.175 48 A CA 1.622 53.670 52.037 0.018 0.000 0.627 48 A CB -0.298 18.708 19.000 0.010 0.000 0.815 48 A HN 0.296 nan 8.150 nan 0.000 0.443 49 E N 0.276 120.474 120.200 -0.003 0.000 2.072 49 E HA -0.110 4.241 4.350 0.000 0.000 0.191 49 E C 1.788 178.377 176.600 -0.017 0.000 0.985 49 E CA 1.172 57.565 56.400 -0.012 0.000 0.801 49 E CB -0.407 29.276 29.700 -0.028 0.000 0.750 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.151 121.052 121.223 -0.033 0.000 2.056 50 L HA -0.110 4.230 4.340 0.000 0.000 0.207 50 L C 2.507 179.330 176.870 -0.079 0.000 1.078 50 L CA 1.072 55.856 54.840 -0.094 0.000 0.749 50 L CB -0.566 41.463 42.059 -0.049 0.000 0.901 50 L HN 0.233 nan 8.230 nan 0.000 0.433 51 A N 0.129 122.982 122.820 0.055 0.000 1.902 51 A HA -0.225 4.095 4.320 0.000 0.000 0.217 51 A C 2.321 179.956 177.584 0.085 0.000 1.181 51 A CA 1.693 53.807 52.037 0.128 0.000 0.623 51 A CB -0.331 18.730 19.000 0.101 0.000 0.818 51 A HN 0.318 nan 8.150 nan 0.000 0.443 52 K N -1.492 118.934 120.400 0.044 0.000 2.057 52 K HA -0.189 4.132 4.320 0.000 0.000 0.207 52 K C 2.094 178.717 176.600 0.038 0.000 1.049 52 K CA 1.612 57.917 56.287 0.030 0.000 0.931 52 K CB -0.346 32.162 32.500 0.013 0.000 0.714 52 K HN 0.737 nan 8.250 nan 0.000 0.440 53 H N 0.736 119.760 119.070 -0.077 0.000 2.319 53 H HA -0.136 4.420 4.556 0.001 0.000 0.299 53 H C 1.980 177.283 175.328 -0.041 0.000 1.092 53 H CA 1.855 57.844 56.048 -0.098 0.000 1.302 53 H CB -0.017 29.615 29.762 -0.216 0.000 1.373 53 H HN 0.255 nan 8.280 nan 0.000 0.497 54 H N -0.021 119.026 119.070 -0.038 0.000 2.353 54 H HA -0.095 4.461 4.556 0.000 0.000 0.300 54 H C 2.601 177.901 175.328 -0.047 0.000 1.090 54 H CA 1.513 57.516 56.048 -0.075 0.000 1.327 54 H CB -0.318 29.450 29.762 0.010 0.000 1.383 54 H HN 0.373 nan 8.280 nan 0.000 0.508 55 L N 0.376 121.668 121.223 0.114 0.000 2.093 55 L HA -0.149 4.191 4.340 0.000 0.000 0.208 55 L C 2.108 179.068 176.870 0.150 0.000 1.085 55 L CA 0.997 55.903 54.840 0.111 0.000 0.755 55 L CB -0.262 41.843 42.059 0.077 0.000 0.904 55 L HN 0.109 nan 8.230 nan 0.000 0.435 56 D N -0.205 120.250 120.400 0.092 0.000 2.144 56 D HA -0.151 4.489 4.640 0.000 0.000 0.199 56 D C 2.307 178.755 176.300 0.247 0.000 0.984 56 D CA 1.033 55.138 54.000 0.176 0.000 0.834 56 D CB -0.127 40.731 40.800 0.096 0.000 0.955 56 D HN 0.095 nan 8.370 nan 0.000 0.465 57 V N 0.940 120.896 119.914 0.070 0.000 2.358 57 V HA -0.190 3.930 4.120 0.000 0.000 0.246 57 V C 2.618 178.830 176.094 0.198 0.000 1.047 57 V CA 0.998 63.361 62.300 0.104 0.000 1.035 57 V CB -0.378 31.451 31.823 0.011 0.000 0.658 57 V HN 0.202 nan 8.190 nan 0.000 0.452 58 L N -1.525 119.801 121.223 0.173 0.000 2.017 58 L HA -0.222 4.118 4.340 0.000 0.000 0.208 58 L C 2.329 179.382 176.870 0.305 0.000 1.073 58 L CA 2.301 57.188 54.840 0.078 0.000 0.745 58 L CB -0.574 41.510 42.059 0.041 0.000 0.894 58 L HN 0.544 nan 8.230 nan 0.000 0.432 59 W N 1.095 122.585 121.300 0.316 0.000 2.355 59 W HA -0.247 4.413 4.660 0.000 0.000 0.309 59 W C 2.945 179.708 176.519 0.407 0.000 1.206 59 W CA 2.032 59.661 57.345 0.473 0.000 1.284 59 W CB -0.260 29.393 29.460 0.322 0.000 1.145 59 W HN 0.233 nan 8.180 nan 0.000 0.502 60 S N -0.902 114.946 115.700 0.246 0.000 2.406 60 S HA -0.097 4.373 4.470 0.000 0.000 0.224 60 S C 1.301 175.904 174.600 0.004 0.000 1.030 60 S CA 1.453 59.626 58.200 -0.047 0.000 0.958 60 S CB -0.441 62.838 63.200 0.132 0.000 0.811 60 S HN 0.199 nan 8.310 nan 0.000 0.489 61 D N -0.187 120.267 120.400 0.091 0.000 2.414 61 D HA 0.159 4.799 4.640 0.000 0.000 0.237 61 D C 1.631 177.909 176.300 -0.037 0.000 0.975 61 D CA 0.754 54.816 54.000 0.103 0.000 0.917 61 D CB -0.635 40.333 40.800 0.279 0.000 1.061 61 D HN 0.431 nan 8.370 nan 0.000 0.480 62 Y N 0.958 120.998 120.300 -0.433 0.000 2.130 62 Y HA 0.032 4.583 4.550 0.000 0.000 0.287 62 Y C 0.208 175.836 175.900 -0.453 0.000 1.124 62 Y CA 0.688 58.278 58.100 -0.850 0.000 1.118 62 Y CB -0.371 37.205 38.460 -1.475 0.000 0.994 62 Y HN -0.261 nan 8.280 nan 0.000 0.497 63 F N 3.248 123.013 119.950 -0.310 0.000 2.543 63 F HA 0.168 4.695 4.527 0.001 0.000 0.375 63 F C 0.404 176.007 175.800 -0.329 0.000 1.075 63 F CA -0.172 57.608 58.000 -0.367 0.000 1.225 63 F CB 0.167 38.873 39.000 -0.491 0.000 1.099 63 F HN -0.058 nan 8.300 nan 0.000 0.561 64 K N 4.841 125.130 120.400 -0.185 0.000 2.211 64 K HA 0.367 4.687 4.320 0.000 0.000 0.237 64 K C -1.778 174.708 176.600 -0.191 0.000 1.002 64 K CA -2.066 54.066 56.287 -0.259 0.000 0.885 64 K CB 0.580 32.819 32.500 -0.436 0.000 1.136 64 K HN 0.081 nan 8.250 nan 0.000 0.448 65 P HA -0.143 nan 4.420 nan 0.000 0.216 65 P C -1.508 175.797 177.300 0.007 0.000 1.154 65 P CA 1.833 65.001 63.100 0.113 0.000 0.865 65 P CB -0.565 31.159 31.700 0.041 0.000 0.789 66 P HA -0.165 nan 4.420 nan 0.000 0.216 66 P C 1.177 178.424 177.300 -0.088 0.000 1.150 66 P CA 1.500 64.512 63.100 -0.147 0.000 0.837 66 P CB -0.497 31.062 31.700 -0.234 0.000 0.786 67 H N -2.550 116.437 119.070 -0.138 0.000 2.357 67 H HA -0.060 4.496 4.556 0.000 0.000 0.301 67 H C 1.509 176.720 175.328 -0.194 0.000 1.082 67 H CA 0.725 56.675 56.048 -0.164 0.000 1.342 67 H CB -0.525 29.054 29.762 -0.305 0.000 1.389 67 H HN 0.100 nan 8.280 nan 0.000 0.511 68 F N 0.866 120.845 119.950 0.048 0.000 2.407 68 F HA -0.097 4.431 4.527 0.000 0.000 0.299 68 F C 2.489 178.290 175.800 0.002 0.000 1.097 68 F CA 0.730 58.687 58.000 -0.071 0.000 1.422 68 F CB -0.031 38.859 39.000 -0.183 0.000 1.067 68 F HN 0.202 nan 8.300 nan 0.000 0.539 69 E N 0.152 120.442 120.200 0.150 0.000 2.076 69 E HA -0.104 4.246 4.350 0.000 0.000 0.190 69 E C 2.128 178.732 176.600 0.006 0.000 0.979 69 E CA 1.110 57.556 56.400 0.076 0.000 0.807 69 E CB -0.003 29.720 29.700 0.039 0.000 0.761 69 E HN 0.251 nan 8.360 nan 0.000 0.454 70 S N -0.499 115.176 115.700 -0.042 0.000 2.428 70 S HA -0.065 4.405 4.470 0.000 0.000 0.230 70 S C 0.053 174.386 174.600 -0.446 0.000 1.014 70 S CA 0.511 58.568 58.200 -0.238 0.000 0.957 70 S CB -0.057 62.972 63.200 -0.285 0.000 0.784 70 S HN 0.219 nan 8.310 nan 0.000 0.499 71 Y N 0.398 120.689 120.300 -0.016 0.000 2.748 71 Y HA 0.364 4.914 4.550 0.000 0.000 0.359 71 Y C -2.281 173.628 175.900 0.016 0.000 1.030 71 Y CA -2.413 55.671 58.100 -0.026 0.000 1.169 71 Y CB 0.744 39.143 38.460 -0.102 0.000 1.127 71 Y HN 0.073 nan 8.280 nan 0.000 0.644 72 P HA -0.181 nan 4.420 nan 0.000 0.220 72 P C 0.929 178.319 177.300 0.150 0.000 1.144 72 P CA 1.544 64.723 63.100 0.131 0.000 0.800 72 P CB 0.466 32.214 31.700 0.081 0.000 0.772 73 E N -1.686 118.600 120.200 0.144 0.000 2.474 73 E HA 0.056 4.407 4.350 0.000 0.000 0.195 73 E C 1.579 178.251 176.600 0.119 0.000 1.039 73 E CA -0.141 56.335 56.400 0.127 0.000 0.881 73 E CB -0.472 29.293 29.700 0.108 0.000 0.970 73 E HN 0.199 nan 8.360 nan 0.000 0.486 74 L N 1.313 122.607 121.223 0.118 0.000 2.012 74 L HA -0.181 4.159 4.340 0.000 0.000 0.210 74 L C 2.074 179.033 176.870 0.149 0.000 1.073 74 L CA 1.906 56.768 54.840 0.037 0.000 0.748 74 L CB -0.575 41.412 42.059 -0.119 0.000 0.891 74 L HN 0.158 nan 8.230 nan 0.000 0.431 75 H N -0.891 118.343 119.070 0.273 0.000 2.290 75 H HA -0.140 4.417 4.556 0.000 0.000 0.298 75 H C 2.116 177.461 175.328 0.028 0.000 1.087 75 H CA 2.103 58.270 56.048 0.200 0.000 1.291 75 H CB -0.711 29.105 29.762 0.091 0.000 1.369 75 H HN 0.360 nan 8.280 nan 0.000 0.492 76 T N 1.819 116.466 114.554 0.155 0.000 2.746 76 T HA -0.131 4.219 4.350 0.000 0.000 0.267 76 T C 2.236 176.917 174.700 -0.032 0.000 1.039 76 T CA 1.128 63.248 62.100 0.035 0.000 1.142 76 T CB -0.489 68.407 68.868 0.048 0.000 0.866 76 T HN 0.087 nan 8.240 nan 0.000 0.444 77 L N 1.402 122.627 121.223 0.004 0.000 2.012 77 L HA -0.053 4.287 4.340 0.000 0.000 0.210 77 L C 2.416 179.219 176.870 -0.112 0.000 1.073 77 L CA 1.628 56.448 54.840 -0.032 0.000 0.748 77 L CB -0.796 41.282 42.059 0.031 0.000 0.891 77 L HN 0.087 nan 8.230 nan 0.000 0.431 78 V N 0.255 120.136 119.914 -0.055 0.000 2.358 78 V HA -0.278 3.842 4.120 0.000 0.000 0.246 78 V C 2.532 178.496 176.094 -0.217 0.000 1.047 78 V CA 1.970 64.220 62.300 -0.083 0.000 1.035 78 V CB -1.048 30.780 31.823 0.008 0.000 0.658 78 V HN 0.624 nan 8.190 nan 0.000 0.452 79 N N 0.322 118.868 118.700 -0.257 0.000 2.120 79 N HA -0.212 4.528 4.740 0.000 0.000 0.188 79 N C 1.856 177.197 175.510 -0.281 0.000 1.024 79 N CA 1.818 54.695 53.050 -0.288 0.000 0.852 79 N CB 0.047 38.384 38.487 -0.249 0.000 1.003 79 N HN 0.638 nan 8.380 nan 0.000 0.424 80 E N 0.353 120.344 120.200 -0.348 0.000 2.106 80 E HA -0.101 4.250 4.350 0.000 0.000 0.192 80 E C 2.040 178.209 176.600 -0.720 0.000 0.984 80 E CA 0.986 57.064 56.400 -0.537 0.000 0.806 80 E CB -0.107 29.164 29.700 -0.715 0.000 0.750 80 E HN 0.406 nan 8.360 nan 0.000 0.458 81 A N 1.350 123.792 122.820 -0.630 0.000 1.877 81 A HA -0.167 4.154 4.320 0.000 0.000 0.216 81 A C 2.589 180.084 177.584 -0.148 0.000 1.186 81 A CA 1.754 53.591 52.037 -0.334 0.000 0.620 81 A CB -0.941 17.994 19.000 -0.108 0.000 0.822 81 A HN 0.232 nan 8.150 nan 0.000 0.443 82 V N -2.174 117.648 119.914 -0.153 0.000 2.515 82 V HA -0.173 3.948 4.120 0.000 0.000 0.250 82 V C 1.977 178.017 176.094 -0.090 0.000 1.058 82 V CA 2.239 64.480 62.300 -0.099 0.000 1.064 82 V CB -0.867 30.883 31.823 -0.122 0.000 0.675 82 V HN 0.477 nan 8.190 nan 0.000 0.461 83 K N 0.978 121.302 120.400 -0.127 0.000 2.148 83 K HA 0.118 4.438 4.320 0.000 0.000 0.204 83 K C 2.398 178.973 176.600 -0.041 0.000 1.050 83 K CA 1.289 57.522 56.287 -0.089 0.000 0.942 83 K CB -0.405 32.029 32.500 -0.110 0.000 0.724 83 K HN 0.583 nan 8.250 nan 0.000 0.446 84 A N 1.232 124.033 122.820 -0.031 0.000 1.930 84 A HA -0.108 4.213 4.320 0.000 0.000 0.217 84 A C 2.037 179.653 177.584 0.053 0.000 1.175 84 A CA 1.136 53.216 52.037 0.071 0.000 0.627 84 A CB -0.475 18.657 19.000 0.220 0.000 0.815 84 A HN 0.148 nan 8.150 nan 0.000 0.443 85 L N -0.651 120.589 121.223 0.028 0.000 2.093 85 L HA -0.123 4.217 4.340 0.000 0.000 0.208 85 L C 2.807 179.683 176.870 0.010 0.000 1.085 85 L CA 1.285 56.140 54.840 0.025 0.000 0.755 85 L CB -0.365 41.706 42.059 0.020 0.000 0.904 85 L HN 0.303 nan 8.230 nan 0.000 0.435 86 S N -0.014 115.684 115.700 -0.005 0.000 2.368 86 S HA -0.161 4.309 4.470 0.000 0.000 0.225 86 S C 2.200 176.799 174.600 -0.002 0.000 1.030 86 S CA 1.207 59.401 58.200 -0.010 0.000 0.999 86 S CB -0.258 62.929 63.200 -0.022 0.000 0.844 86 S HN 0.496 nan 8.310 nan 0.000 0.459 87 A N 1.474 124.297 122.820 0.006 0.000 1.933 87 A HA 0.121 4.441 4.320 0.000 0.000 0.218 87 A C 2.327 179.920 177.584 0.015 0.000 1.175 87 A CA 1.637 53.682 52.037 0.013 0.000 0.628 87 A CB -0.973 18.042 19.000 0.025 0.000 0.814 87 A HN 0.510 nan 8.150 nan 0.000 0.444 88 A N -0.162 122.671 122.820 0.021 0.000 1.933 88 A HA -0.145 4.175 4.320 0.000 0.000 0.218 88 A C 2.083 179.673 177.584 0.009 0.000 1.175 88 A CA 1.743 53.792 52.037 0.020 0.000 0.628 88 A CB -0.398 18.618 19.000 0.028 0.000 0.814 88 A HN 0.547 nan 8.150 nan 0.000 0.444 89 K N -0.348 120.054 120.400 0.004 0.000 2.063 89 K HA -0.073 4.247 4.320 0.000 0.000 0.208 89 K C 1.809 178.404 176.600 -0.007 0.000 1.048 89 K CA 1.234 57.518 56.287 -0.005 0.000 0.928 89 K CB -0.267 32.229 32.500 -0.008 0.000 0.713 89 K HN 0.421 nan 8.250 nan 0.000 0.442 90 A N 0.697 123.514 122.820 -0.004 0.000 2.276 90 A HA 0.062 4.382 4.320 0.000 0.000 0.212 90 A C 0.522 178.105 177.584 -0.002 0.000 1.230 90 A CA 0.092 52.126 52.037 -0.005 0.000 0.844 90 A CB 0.083 19.080 19.000 -0.004 0.000 0.860 90 A HN 0.136 nan 8.150 nan 0.000 0.486 91 S N -1.706 113.994 115.700 0.001 0.000 2.595 91 S HA 0.481 4.951 4.470 0.000 0.000 0.281 91 S C 0.696 175.298 174.600 0.005 0.000 1.117 91 S CA 0.325 58.528 58.200 0.004 0.000 0.873 91 S CB 1.522 64.728 63.200 0.010 0.000 1.108 91 S HN 0.535 nan 8.310 nan 0.000 0.477 92 T N -0.826 113.733 114.554 0.008 0.000 3.044 92 T HA 0.260 4.611 4.350 0.000 0.000 0.260 92 T C -0.042 174.670 174.700 0.019 0.000 1.019 92 T CA -0.196 61.912 62.100 0.013 0.000 0.921 92 T CB -0.118 68.759 68.868 0.016 0.000 1.053 92 T HN 0.468 nan 8.240 nan 0.000 0.533 93 D N 2.743 123.153 120.400 0.017 0.000 2.325 93 D HA 0.262 4.902 4.640 0.000 0.000 0.251 93 D C -1.749 174.562 176.300 0.019 0.000 1.196 93 D CA -2.432 51.578 54.000 0.017 0.000 0.866 93 D CB 1.917 42.726 40.800 0.015 0.000 1.101 93 D HN -0.007 nan 8.370 nan 0.000 0.476 94 P HA -0.119 nan 4.420 nan 0.000 0.220 94 P C 0.893 178.203 177.300 0.017 0.000 1.144 94 P CA 1.140 64.252 63.100 0.021 0.000 0.800 94 P CB 0.237 31.950 31.700 0.022 0.000 0.772 95 A N -0.372 122.456 122.820 0.013 0.000 1.972 95 A HA -0.199 4.122 4.320 0.000 0.000 0.219 95 A C 2.240 179.831 177.584 0.012 0.000 1.169 95 A CA 2.385 54.426 52.037 0.008 0.000 0.635 95 A CB -1.881 17.122 19.000 0.006 0.000 0.810 95 A HN 0.345 nan 8.150 nan 0.000 0.446 96 T N -2.846 111.720 114.554 0.019 0.000 2.777 96 T HA 0.036 4.386 4.350 0.000 0.000 0.266 96 T C 1.931 176.652 174.700 0.035 0.000 1.040 96 T CA 1.524 63.641 62.100 0.029 0.000 1.141 96 T CB -0.922 67.963 68.868 0.028 0.000 0.868 96 T HN 0.383 nan 8.240 nan 0.000 0.444 97 G N 0.908 109.725 108.800 0.030 0.000 2.422 97 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 97 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 97 G C 1.654 176.573 174.900 0.032 0.000 1.146 97 G CA 0.959 46.080 45.100 0.034 0.000 0.769 97 G HN 0.546 nan 8.290 nan 0.000 0.547 98 Q N 0.655 120.466 119.800 0.019 0.000 2.119 98 Q HA 0.003 4.344 4.340 0.000 0.000 0.201 98 Q C 2.347 178.341 176.000 -0.010 0.000 0.972 98 Q CA 1.717 57.524 55.803 0.006 0.000 0.847 98 Q CB -0.325 28.411 28.738 -0.004 0.000 0.903 98 Q HN 0.531 nan 8.270 nan 0.000 0.433 99 K N -0.781 119.614 120.400 -0.009 0.000 2.057 99 K HA -0.139 4.181 4.320 0.000 0.000 0.207 99 K C 1.832 178.443 176.600 0.018 0.000 1.049 99 K CA 1.246 57.505 56.287 -0.047 0.000 0.931 99 K CB -0.270 32.232 32.500 0.004 0.000 0.714 99 K HN 0.261 nan 8.250 nan 0.000 0.440 100 A N 1.310 124.197 122.820 0.111 0.000 1.902 100 A HA -0.117 4.204 4.320 0.000 0.000 0.217 100 A C 2.113 179.780 177.584 0.140 0.000 1.181 100 A CA 1.220 53.368 52.037 0.185 0.000 0.623 100 A CB -0.583 18.488 19.000 0.118 0.000 0.818 100 A HN 0.319 nan 8.150 nan 0.000 0.443 101 L N -0.389 120.876 121.223 0.070 0.000 2.083 101 L HA -0.202 4.138 4.340 0.000 0.000 0.209 101 L C 2.004 178.894 176.870 0.035 0.000 1.083 101 L CA 1.375 56.246 54.840 0.051 0.000 0.752 101 L CB -0.605 41.472 42.059 0.031 0.000 0.899 101 L HN 0.328 nan 8.230 nan 0.000 0.433 102 D N -0.872 119.514 120.400 -0.022 0.000 2.144 102 D HA -0.195 4.446 4.640 0.000 0.000 0.199 102 D C 2.075 178.344 176.300 -0.051 0.000 0.984 102 D CA 1.393 55.344 54.000 -0.081 0.000 0.834 102 D CB -0.173 40.510 40.800 -0.196 0.000 0.955 102 D HN 0.280 nan 8.370 nan 0.000 0.465 103 Y N 1.004 121.317 120.300 0.022 0.000 2.200 103 Y HA -0.034 4.516 4.550 0.001 0.000 0.290 103 Y C 2.467 178.384 175.900 0.028 0.000 1.137 103 Y CA 0.352 58.465 58.100 0.022 0.000 1.163 103 Y CB -0.533 37.937 38.460 0.017 0.000 0.988 103 Y HN -0.045 nan 8.280 nan 0.000 0.518 104 I N -0.571 120.117 120.570 0.196 0.000 2.264 104 I HA -0.350 3.821 4.170 0.000 0.000 0.248 104 I C 2.534 178.711 176.117 0.099 0.000 1.111 104 I CA 1.193 62.566 61.300 0.122 0.000 1.382 104 I CB -0.612 37.443 38.000 0.091 0.000 1.060 104 I HN 0.180 nan 8.210 nan 0.000 0.418 105 A N 0.205 123.077 122.820 0.087 0.000 1.933 105 A HA -0.261 4.060 4.320 0.000 0.000 0.218 105 A C 2.258 179.896 177.584 0.091 0.000 1.175 105 A CA 1.592 53.676 52.037 0.079 0.000 0.628 105 A CB -0.555 18.476 19.000 0.051 0.000 0.814 105 A HN 0.482 nan 8.150 nan 0.000 0.444 106 Q N -0.665 119.191 119.800 0.093 0.000 2.119 106 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 106 Q C 2.001 178.049 176.000 0.080 0.000 0.972 106 Q CA 1.389 57.246 55.803 0.089 0.000 0.847 106 Q CB -0.270 28.533 28.738 0.108 0.000 0.903 106 Q HN 0.755 nan 8.270 nan 0.000 0.433 107 I N 0.920 121.548 120.570 0.096 0.000 2.252 107 I HA -0.251 3.920 4.170 0.000 0.000 0.245 107 I C 2.288 178.479 176.117 0.123 0.000 1.102 107 I CA 1.011 62.368 61.300 0.096 0.000 1.385 107 I CB -0.332 37.739 38.000 0.119 0.000 1.064 107 I HN 0.276 nan 8.210 nan 0.000 0.414 108 D N 1.506 121.974 120.400 0.115 0.000 2.117 108 D HA -0.260 4.381 4.640 0.000 0.000 0.197 108 D C 2.132 178.599 176.300 0.279 0.000 0.987 108 D CA 1.420 55.517 54.000 0.161 0.000 0.829 108 D CB 0.111 41.024 40.800 0.189 0.000 0.961 108 D HN 0.263 nan 8.370 nan 0.000 0.460 109 K N 0.362 120.885 120.400 0.205 0.000 2.032 109 K HA -0.139 4.182 4.320 0.000 0.000 0.209 109 K C 2.516 179.192 176.600 0.127 0.000 1.048 109 K CA 1.042 57.444 56.287 0.191 0.000 0.927 109 K CB -0.141 32.430 32.500 0.118 0.000 0.712 109 K HN 0.170 nan 8.250 nan 0.000 0.441 110 I N 0.512 121.085 120.570 0.006 0.000 2.226 110 I HA -0.249 3.921 4.170 0.000 0.000 0.245 110 I C 2.237 178.298 176.117 -0.094 0.000 1.100 110 I CA 0.962 62.128 61.300 -0.224 0.000 1.374 110 I CB -0.323 37.375 38.000 -0.504 0.000 1.057 110 I HN 0.192 nan 8.210 nan 0.000 0.413 111 F N 1.142 121.038 119.950 -0.091 0.000 2.043 111 F HA -0.280 4.248 4.527 0.000 0.000 0.297 111 F C 2.088 177.675 175.800 -0.355 0.000 1.121 111 F CA 1.780 59.625 58.000 -0.258 0.000 1.199 111 F CB -0.665 37.996 39.000 -0.564 0.000 0.968 111 F HN -0.001 nan 8.300 nan 0.000 0.478 112 W N 0.918 122.201 121.300 -0.027 0.000 2.425 112 W HA -0.087 4.574 4.660 0.000 0.000 0.277 112 W C 2.376 178.822 176.519 -0.121 0.000 1.231 112 W CA 1.119 58.392 57.345 -0.120 0.000 1.248 112 W CB -0.392 29.093 29.460 0.041 0.000 1.117 112 W HN 0.109 nan 8.180 nan 0.000 0.568 113 E N -0.416 119.849 120.200 0.109 0.000 2.072 113 E HA -0.188 4.162 4.350 0.000 0.000 0.191 113 E C 2.231 178.860 176.600 0.049 0.000 0.985 113 E CA 1.918 58.380 56.400 0.103 0.000 0.801 113 E CB -0.512 29.275 29.700 0.145 0.000 0.750 113 E HN 0.303 nan 8.360 nan 0.000 0.452 114 T N -0.287 114.228 114.554 -0.064 0.000 2.915 114 T HA -0.050 4.300 4.350 0.000 0.000 0.269 114 T C 1.741 176.376 174.700 -0.109 0.000 1.071 114 T CA 0.605 62.643 62.100 -0.104 0.000 1.132 114 T CB 0.076 68.711 68.868 -0.388 0.000 0.878 114 T HN -0.107 nan 8.240 nan 0.000 0.479 115 K N 1.968 122.247 120.400 -0.202 0.000 2.076 115 K HA 0.038 4.359 4.320 0.000 0.000 0.204 115 K C 2.226 178.833 176.600 0.013 0.000 1.051 115 K CA 1.380 57.580 56.287 -0.145 0.000 0.949 115 K CB -0.250 32.087 32.500 -0.270 0.000 0.726 115 K HN 0.701 nan 8.250 nan 0.000 0.443 116 K N 0.431 120.867 120.400 0.061 0.000 2.505 116 K HA 0.226 4.546 4.320 0.000 0.000 0.192 116 K C 0.613 177.246 176.600 0.056 0.000 1.025 116 K CA -0.000 56.331 56.287 0.074 0.000 1.086 116 K CB 0.291 32.845 32.500 0.090 0.000 0.840 116 K HN -0.072 nan 8.250 nan 0.000 0.514 117 A N 0.000 122.850 122.820 0.051 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 19.042 19.000 0.070 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486