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 1q0k_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 0.000 175.316 175.328 -0.019 0.000 0.993 1 H CA 0.000 55.928 56.048 -0.200 0.000 1.023 1 H CB 0.000 29.698 29.762 -0.107 0.000 1.292 2 C N 0.078 119.112 119.300 -0.442 0.000 2.696 2 C HA 0.297 4.758 4.460 0.000 0.000 0.264 2 C C 1.000 175.942 174.990 -0.079 0.000 1.288 2 C CA 0.504 59.367 59.018 -0.259 0.000 1.717 2 C CB -0.416 27.127 27.740 -0.327 0.000 1.893 2 C HN 0.572 nan 8.230 nan 0.000 0.577 3 D N -0.796 119.586 120.400 -0.029 0.000 3.041 3 D HA -0.173 4.467 4.640 0.000 0.000 0.220 3 D C 0.557 176.863 176.300 0.011 0.000 1.157 3 D CA 0.900 54.922 54.000 0.036 0.000 0.876 3 D CB -1.429 39.407 40.800 0.061 0.000 1.107 3 D HN 0.526 nan 8.370 nan 0.000 0.422 4 L N 0.467 121.676 121.223 -0.024 0.000 2.027 4 L HA 0.222 4.563 4.340 0.000 0.000 0.206 4 L C -1.118 175.753 176.870 0.002 0.000 1.074 4 L CA 1.392 56.221 54.840 -0.018 0.000 0.745 4 L CB -1.274 40.762 42.059 -0.039 0.000 0.898 4 L HN 0.195 nan 8.230 nan 0.000 0.433 5 P HA 0.175 nan 4.420 nan 0.000 0.284 5 P C 0.570 177.856 177.300 -0.024 0.000 1.258 5 P CA -0.127 62.980 63.100 0.012 0.000 0.824 5 P CB 1.463 33.216 31.700 0.088 0.000 1.038 6 C N -1.031 118.213 119.300 -0.093 0.000 2.512 6 C HA 0.473 4.933 4.460 0.000 0.000 0.276 6 C C 1.667 176.617 174.990 -0.067 0.000 1.368 6 C CA 0.661 59.620 59.018 -0.098 0.000 1.755 6 C CB -1.280 26.363 27.740 -0.161 0.000 2.008 6 C HN 0.810 nan 8.230 nan 0.000 0.511 7 G N 0.357 109.108 108.800 -0.081 0.000 2.175 7 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 7 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 7 G C -0.121 174.775 174.900 -0.006 0.000 0.982 7 G CA 0.209 45.334 45.100 0.042 0.000 0.641 7 G HN 0.907 nan 8.290 nan 0.000 0.527 8 V N 1.231 121.020 119.914 -0.209 0.000 2.350 8 V HA 0.716 4.836 4.120 0.000 0.000 0.276 8 V C -0.316 175.589 176.094 -0.314 0.000 1.028 8 V CA -0.592 61.635 62.300 -0.121 0.000 0.860 8 V CB 0.551 32.368 31.823 -0.010 0.000 0.990 8 V HN 0.264 nan 8.190 nan 0.000 0.453 9 Y N 2.110 122.423 120.300 0.023 0.000 2.524 9 Y HA 0.722 5.272 4.550 0.000 0.000 0.347 9 Y C -0.270 175.407 175.900 -0.371 0.000 1.005 9 Y CA -1.107 56.885 58.100 -0.179 0.000 1.025 9 Y CB 2.378 40.697 38.460 -0.234 0.000 1.275 9 Y HN 0.551 nan 8.280 nan 0.000 0.460 10 D N 2.245 122.363 120.400 -0.471 0.000 2.484 10 D HA 0.220 4.860 4.640 0.000 0.000 0.206 10 D C -2.568 173.356 176.300 -0.627 0.000 1.322 10 D CA -1.539 52.102 54.000 -0.600 0.000 0.913 10 D CB 2.351 42.997 40.800 -0.257 0.000 1.559 10 D HN 0.128 nan 8.370 nan 0.000 0.565 11 P HA -0.060 nan 4.420 nan 0.000 0.224 11 P C 1.093 178.233 177.300 -0.266 0.000 1.142 11 P CA 0.933 63.736 63.100 -0.496 0.000 0.778 11 P CB 0.314 31.724 31.700 -0.484 0.000 0.764 12 A N -0.200 122.485 122.820 -0.225 0.000 1.940 12 A HA -0.284 4.036 4.320 0.000 0.000 0.219 12 A C 2.202 179.686 177.584 -0.168 0.000 1.176 12 A CA 1.536 53.498 52.037 -0.126 0.000 0.631 12 A CB -1.045 17.909 19.000 -0.076 0.000 0.814 12 A HN 0.233 nan 8.150 nan 0.000 0.446 13 Q N -0.663 118.956 119.800 -0.301 0.000 2.061 13 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 13 Q C 2.468 178.334 176.000 -0.225 0.000 0.984 13 Q CA 1.576 57.120 55.803 -0.431 0.000 0.846 13 Q CB -0.413 27.744 28.738 -0.968 0.000 0.902 13 Q HN 0.697 nan 8.270 nan 0.000 0.421 14 A N 1.272 124.008 122.820 -0.141 0.000 1.898 14 A HA -0.198 4.122 4.320 0.000 0.000 0.216 14 A C 2.066 179.671 177.584 0.036 0.000 1.181 14 A CA 1.427 53.501 52.037 0.062 0.000 0.620 14 A CB -0.511 18.513 19.000 0.041 0.000 0.819 14 A HN 0.235 nan 8.150 nan 0.000 0.442 15 R N -0.130 120.363 120.500 -0.012 0.000 2.081 15 R HA -0.086 4.254 4.340 0.000 0.000 0.235 15 R C 1.910 178.219 176.300 0.014 0.000 1.131 15 R CA 1.789 57.892 56.100 0.006 0.000 0.960 15 R CB -0.410 29.889 30.300 -0.001 0.000 0.856 15 R HN 0.557 nan 8.270 nan 0.000 0.436 16 I N 0.963 121.533 120.570 0.001 0.000 2.286 16 I HA -0.230 3.940 4.170 0.000 0.000 0.248 16 I C 2.042 178.178 176.117 0.031 0.000 1.115 16 I CA 1.098 62.404 61.300 0.010 0.000 1.392 16 I CB -0.297 37.700 38.000 -0.005 0.000 1.065 16 I HN 0.209 nan 8.210 nan 0.000 0.418 17 E N 1.028 121.261 120.200 0.055 0.000 2.152 17 E HA -0.107 4.243 4.350 0.000 0.000 0.192 17 E C 2.331 178.962 176.600 0.052 0.000 0.983 17 E CA 1.258 57.699 56.400 0.069 0.000 0.818 17 E CB -0.177 29.593 29.700 0.116 0.000 0.758 17 E HN 0.482 nan 8.360 nan 0.000 0.467 18 A N 1.327 124.177 122.820 0.050 0.000 2.015 18 A HA -0.159 4.161 4.320 0.000 0.000 0.219 18 A C 1.968 179.573 177.584 0.035 0.000 1.163 18 A CA 1.094 53.157 52.037 0.043 0.000 0.646 18 A CB -0.284 18.744 19.000 0.047 0.000 0.806 18 A HN 0.178 nan 8.150 nan 0.000 0.448 19 E N -0.166 120.052 120.200 0.031 0.000 2.107 19 E HA -0.088 4.262 4.350 0.000 0.000 0.191 19 E C 2.173 178.789 176.600 0.027 0.000 0.982 19 E CA 1.157 57.572 56.400 0.027 0.000 0.809 19 E CB -0.127 29.586 29.700 0.022 0.000 0.756 19 E HN 0.554 nan 8.360 nan 0.000 0.459 20 S N 0.611 116.328 115.700 0.029 0.000 2.383 20 S HA -0.116 4.354 4.470 0.000 0.000 0.227 20 S C 2.228 176.843 174.600 0.026 0.000 1.026 20 S CA 0.681 58.897 58.200 0.028 0.000 0.981 20 S CB -0.111 63.106 63.200 0.027 0.000 0.818 20 S HN 0.054 nan 8.310 nan 0.000 0.472 21 V N 2.040 121.968 119.914 0.025 0.000 2.287 21 V HA -0.237 3.883 4.120 0.000 0.000 0.248 21 V C 2.430 178.538 176.094 0.023 0.000 1.053 21 V CA 1.974 64.287 62.300 0.021 0.000 1.027 21 V CB -0.502 31.335 31.823 0.023 0.000 0.646 21 V HN 0.451 nan 8.190 nan 0.000 0.447 22 K N -0.045 120.371 120.400 0.027 0.000 2.057 22 K HA -0.115 4.206 4.320 0.000 0.000 0.206 22 K C 2.219 178.838 176.600 0.032 0.000 1.050 22 K CA 1.335 57.638 56.287 0.027 0.000 0.935 22 K CB -0.314 32.201 32.500 0.025 0.000 0.715 22 K HN 0.411 nan 8.250 nan 0.000 0.439 23 A N 1.410 124.250 122.820 0.033 0.000 1.940 23 A HA -0.154 4.166 4.320 0.000 0.000 0.219 23 A C 2.048 179.665 177.584 0.057 0.000 1.176 23 A CA 1.487 53.549 52.037 0.041 0.000 0.631 23 A CB -0.555 18.468 19.000 0.039 0.000 0.814 23 A HN 0.354 nan 8.150 nan 0.000 0.446 24 I N -0.790 119.809 120.570 0.048 0.000 2.286 24 I HA -0.279 3.892 4.170 0.000 0.000 0.245 24 I C 2.745 178.895 176.117 0.056 0.000 1.104 24 I CA 1.317 62.647 61.300 0.050 0.000 1.397 24 I CB -0.466 37.538 38.000 0.006 0.000 1.072 24 I HN 0.438 nan 8.210 nan 0.000 0.417 25 Q N 0.624 120.448 119.800 0.040 0.000 2.124 25 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 25 Q C 2.031 178.066 176.000 0.058 0.000 0.977 25 Q CA 1.528 57.355 55.803 0.040 0.000 0.850 25 Q CB -0.129 28.626 28.738 0.029 0.000 0.901 25 Q HN 0.561 nan 8.270 nan 0.000 0.429 26 E N 0.699 120.933 120.200 0.058 0.000 2.106 26 E HA -0.141 4.209 4.350 0.000 0.000 0.192 26 E C 1.835 178.484 176.600 0.081 0.000 0.984 26 E CA 0.777 57.211 56.400 0.057 0.000 0.806 26 E CB 0.088 29.814 29.700 0.044 0.000 0.750 26 E HN 0.239 nan 8.360 nan 0.000 0.458 27 K N 0.197 120.671 120.400 0.123 0.000 2.155 27 K HA -0.006 4.314 4.320 0.000 0.000 0.203 27 K C 2.130 178.911 176.600 0.301 0.000 1.052 27 K CA 0.835 57.234 56.287 0.188 0.000 0.948 27 K CB 0.002 32.676 32.500 0.290 0.000 0.728 27 K HN 0.132 nan 8.250 nan 0.000 0.448 28 M N 0.412 120.186 119.600 0.290 0.000 2.117 28 M HA -0.129 4.352 4.480 0.000 0.000 0.262 28 M C 2.381 178.795 176.300 0.190 0.000 1.065 28 M CA 1.504 56.985 55.300 0.302 0.000 1.114 28 M CB -0.392 32.281 32.600 0.121 0.000 1.361 28 M HN 0.152 nan 8.290 nan 0.000 0.408 29 A N 0.102 122.989 122.820 0.113 0.000 2.125 29 A HA 0.058 4.378 4.320 0.000 0.000 0.219 29 A C 2.192 179.805 177.584 0.049 0.000 1.156 29 A CA 1.730 53.807 52.037 0.067 0.000 0.671 29 A CB -0.606 18.422 19.000 0.046 0.000 0.794 29 A HN 0.522 nan 8.150 nan 0.000 0.459 30 A N -1.232 121.615 122.820 0.045 0.000 2.169 30 A HA 0.199 4.519 4.320 0.000 0.000 0.210 30 A C 0.805 178.358 177.584 -0.053 0.000 1.168 30 A CA 0.503 52.535 52.037 -0.008 0.000 0.813 30 A CB 0.006 18.989 19.000 -0.028 0.000 0.861 30 A HN 0.378 nan 8.150 nan 0.000 0.481 31 N N 0.993 119.665 118.700 -0.046 0.000 2.664 31 N HA 0.183 4.923 4.740 0.000 0.000 0.257 31 N C -0.940 174.615 175.510 0.074 0.000 1.108 31 N CA -0.226 52.753 53.050 -0.117 0.000 0.822 31 N CB 0.963 39.117 38.487 -0.555 0.000 1.199 31 N HN 0.229 nan 8.380 nan 0.000 0.529 32 D N 0.159 120.589 120.400 0.049 0.000 2.332 32 D HA -0.036 4.604 4.640 0.000 0.000 0.244 32 D C -0.041 176.296 176.300 0.062 0.000 1.136 32 D CA -0.177 53.866 54.000 0.072 0.000 0.884 32 D CB -0.201 40.619 40.800 0.033 0.000 0.906 32 D HN 0.340 nan 8.370 nan 0.000 0.520 33 D N 0.246 120.692 120.400 0.075 0.000 2.450 33 D HA -0.073 4.567 4.640 0.000 0.000 0.247 33 D C 1.211 177.547 176.300 0.060 0.000 1.162 33 D CA -0.412 53.614 54.000 0.044 0.000 0.879 33 D CB 0.720 41.561 40.800 0.069 0.000 1.163 33 D HN 0.022 nan 8.370 nan 0.000 0.472 34 L N 5.267 126.452 121.223 -0.063 0.000 1.997 34 L HA -0.244 4.096 4.340 0.000 0.000 0.216 34 L C 1.760 178.639 176.870 0.015 0.000 1.074 34 L CA 2.097 56.894 54.840 -0.072 0.000 0.763 34 L CB -0.943 41.008 42.059 -0.180 0.000 0.890 34 L HN 0.689 nan 8.230 nan 0.000 0.434 35 H N -2.372 116.741 119.070 0.071 0.000 2.387 35 H HA -0.211 4.345 4.556 0.000 0.000 0.299 35 H C 1.946 177.319 175.328 0.075 0.000 1.099 35 H CA 1.538 57.623 56.048 0.061 0.000 1.315 35 H CB -0.265 29.537 29.762 0.066 0.000 1.380 35 H HN 0.459 nan 8.280 nan 0.000 0.513 36 F N 1.883 121.899 119.950 0.110 0.000 2.186 36 F HA -0.187 4.340 4.527 0.000 0.000 0.299 36 F C 2.248 178.074 175.800 0.042 0.000 1.090 36 F CA 1.031 59.068 58.000 0.062 0.000 1.307 36 F CB -0.047 38.976 39.000 0.038 0.000 1.019 36 F HN 0.037 nan 8.300 nan 0.000 0.489 37 Q N 0.587 120.390 119.800 0.005 0.000 2.084 37 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 37 Q C 2.485 178.413 176.000 -0.122 0.000 0.978 37 Q CA 2.012 57.768 55.803 -0.078 0.000 0.844 37 Q CB -0.555 28.198 28.738 0.026 0.000 0.898 37 Q HN 0.525 nan 8.270 nan 0.000 0.426 38 I N 0.297 120.835 120.570 -0.053 0.000 2.142 38 I HA -0.283 3.887 4.170 0.000 0.000 0.240 38 I C 2.559 178.619 176.117 -0.094 0.000 1.078 38 I CA 1.155 62.430 61.300 -0.041 0.000 1.343 38 I CB -0.268 37.745 38.000 0.023 0.000 1.046 38 I HN 0.129 nan 8.210 nan 0.000 0.405 39 R N 0.798 121.224 120.500 -0.123 0.000 2.091 39 R HA -0.149 4.191 4.340 0.000 0.000 0.238 39 R C 2.449 178.613 176.300 -0.227 0.000 1.136 39 R CA 1.556 57.567 56.100 -0.149 0.000 0.959 39 R CB -0.560 29.665 30.300 -0.125 0.000 0.856 39 R HN 0.388 nan 8.270 nan 0.000 0.437 40 A N 0.445 123.017 122.820 -0.413 0.000 1.933 40 A HA -0.147 4.174 4.320 0.000 0.000 0.218 40 A C 2.176 179.640 177.584 -0.199 0.000 1.175 40 A CA 1.890 53.688 52.037 -0.398 0.000 0.628 40 A CB -0.709 17.908 19.000 -0.638 0.000 0.814 40 A HN 0.276 nan 8.150 nan 0.000 0.444 41 T N -0.361 114.097 114.554 -0.160 0.000 2.737 41 T HA -0.105 4.245 4.350 0.000 0.000 0.265 41 T C 1.906 176.565 174.700 -0.069 0.000 1.038 41 T CA 1.559 63.606 62.100 -0.090 0.000 1.144 41 T CB -0.460 68.368 68.868 -0.066 0.000 0.866 41 T HN 0.150 nan 8.240 nan 0.000 0.434 42 V N 1.499 121.370 119.914 -0.072 0.000 2.287 42 V HA -0.143 3.977 4.120 0.000 0.000 0.248 42 V C 2.367 178.432 176.094 -0.049 0.000 1.053 42 V CA 1.551 63.820 62.300 -0.052 0.000 1.027 42 V CB -0.597 31.197 31.823 -0.048 0.000 0.646 42 V HN 0.490 nan 8.190 nan 0.000 0.447 43 I N -0.327 120.205 120.570 -0.062 0.000 2.439 43 I HA -0.187 3.984 4.170 0.000 0.000 0.251 43 I C 2.499 178.594 176.117 -0.037 0.000 1.139 43 I CA 1.382 62.654 61.300 -0.048 0.000 1.438 43 I CB -0.334 37.634 38.000 -0.054 0.000 1.085 43 I HN 0.285 nan 8.210 nan 0.000 0.427 44 K N 1.248 121.621 120.400 -0.045 0.000 2.103 44 K HA -0.227 4.093 4.320 0.000 0.000 0.204 44 K C 2.016 178.604 176.600 -0.019 0.000 1.052 44 K CA 1.366 57.636 56.287 -0.028 0.000 0.945 44 K CB 0.110 32.590 32.500 -0.033 0.000 0.722 44 K HN 0.066 nan 8.250 nan 0.000 0.443 45 E N 0.907 121.092 120.200 -0.025 0.000 2.077 45 E HA -0.199 4.151 4.350 0.000 0.000 0.193 45 E C 1.925 178.514 176.600 -0.018 0.000 0.989 45 E CA 1.704 58.092 56.400 -0.020 0.000 0.800 45 E CB 0.091 29.777 29.700 -0.023 0.000 0.746 45 E HN 0.389 nan 8.360 nan 0.000 0.452 46 Q N -0.570 119.218 119.800 -0.020 0.000 2.119 46 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 46 Q C 2.117 178.110 176.000 -0.012 0.000 0.972 46 Q CA 1.054 56.846 55.803 -0.019 0.000 0.847 46 Q CB -0.026 28.700 28.738 -0.020 0.000 0.903 46 Q HN 0.086 nan 8.270 nan 0.000 0.433 47 R N 0.643 121.141 120.500 -0.003 0.000 2.092 47 R HA 0.005 4.345 4.340 0.000 0.000 0.231 47 R C 2.063 178.372 176.300 0.014 0.000 1.119 47 R CA 1.303 57.410 56.100 0.011 0.000 0.970 47 R CB -1.148 29.162 30.300 0.016 0.000 0.864 47 R HN 0.278 nan 8.270 nan 0.000 0.440 48 A N 1.174 123.998 122.820 0.007 0.000 1.930 48 A HA -0.163 4.157 4.320 0.000 0.000 0.217 48 A C 2.174 179.761 177.584 0.005 0.000 1.175 48 A CA 1.573 53.617 52.037 0.010 0.000 0.627 48 A CB -0.294 18.710 19.000 0.006 0.000 0.815 48 A HN 0.287 nan 8.150 nan 0.000 0.443 49 E N 0.347 120.543 120.200 -0.006 0.000 2.072 49 E HA -0.119 4.231 4.350 0.000 0.000 0.191 49 E C 1.820 178.408 176.600 -0.019 0.000 0.985 49 E CA 1.253 57.645 56.400 -0.013 0.000 0.801 49 E CB -0.427 29.259 29.700 -0.025 0.000 0.750 49 E HN 0.580 nan 8.360 nan 0.000 0.452 50 L N -0.083 121.116 121.223 -0.040 0.000 2.046 50 L HA -0.160 4.180 4.340 0.000 0.000 0.208 50 L C 2.537 179.322 176.870 -0.141 0.000 1.077 50 L CA 1.169 55.942 54.840 -0.111 0.000 0.747 50 L CB -0.649 41.371 42.059 -0.065 0.000 0.896 50 L HN 0.238 nan 8.230 nan 0.000 0.432 51 A N 0.290 123.112 122.820 0.004 0.000 1.883 51 A HA -0.248 4.073 4.320 0.000 0.000 0.217 51 A C 2.312 179.922 177.584 0.043 0.000 1.186 51 A CA 1.907 53.988 52.037 0.074 0.000 0.624 51 A CB -0.403 18.637 19.000 0.068 0.000 0.822 51 A HN 0.342 nan 8.150 nan 0.000 0.444 52 K N -1.497 118.916 120.400 0.022 0.000 2.057 52 K HA -0.209 4.111 4.320 0.000 0.000 0.207 52 K C 2.101 178.720 176.600 0.032 0.000 1.049 52 K CA 1.661 57.960 56.287 0.020 0.000 0.931 52 K CB -0.373 32.134 32.500 0.012 0.000 0.714 52 K HN 0.745 nan 8.250 nan 0.000 0.440 53 H N 0.821 119.843 119.070 -0.080 0.000 2.321 53 H HA -0.128 4.428 4.556 0.000 0.000 0.300 53 H C 1.959 177.274 175.328 -0.022 0.000 1.087 53 H CA 1.809 57.806 56.048 -0.085 0.000 1.319 53 H CB -0.043 29.607 29.762 -0.186 0.000 1.379 53 H HN 0.255 nan 8.280 nan 0.000 0.501 54 H N -0.041 118.963 119.070 -0.110 0.000 2.387 54 H HA -0.083 4.473 4.556 0.000 0.000 0.299 54 H C 2.574 177.839 175.328 -0.104 0.000 1.090 54 H CA 1.478 57.433 56.048 -0.154 0.000 1.332 54 H CB -0.308 29.411 29.762 -0.072 0.000 1.386 54 H HN 0.375 nan 8.280 nan 0.000 0.516 55 L N 0.314 121.580 121.223 0.072 0.000 2.093 55 L HA -0.138 4.202 4.340 0.000 0.000 0.208 55 L C 2.111 179.064 176.870 0.138 0.000 1.085 55 L CA 0.908 55.797 54.840 0.083 0.000 0.755 55 L CB -0.214 41.881 42.059 0.060 0.000 0.904 55 L HN 0.096 nan 8.230 nan 0.000 0.435 56 D N -0.163 120.292 120.400 0.092 0.000 2.117 56 D HA -0.150 4.490 4.640 0.000 0.000 0.197 56 D C 2.327 178.778 176.300 0.251 0.000 0.987 56 D CA 1.108 55.221 54.000 0.187 0.000 0.829 56 D CB -0.145 40.731 40.800 0.127 0.000 0.961 56 D HN 0.095 nan 8.370 nan 0.000 0.460 57 V N 1.084 121.044 119.914 0.077 0.000 2.343 57 V HA -0.206 3.914 4.120 0.000 0.000 0.247 57 V C 2.672 178.863 176.094 0.163 0.000 1.051 57 V CA 1.057 63.423 62.300 0.112 0.000 1.036 57 V CB -0.453 31.401 31.823 0.052 0.000 0.654 57 V HN 0.192 nan 8.190 nan 0.000 0.451 58 L N -1.482 119.812 121.223 0.118 0.000 2.012 58 L HA -0.235 4.105 4.340 0.000 0.000 0.210 58 L C 2.346 179.336 176.870 0.200 0.000 1.073 58 L CA 2.370 57.201 54.840 -0.015 0.000 0.748 58 L CB -0.580 41.432 42.059 -0.079 0.000 0.891 58 L HN 0.547 nan 8.230 nan 0.000 0.431 59 W N 0.999 122.466 121.300 0.278 0.000 2.358 59 W HA -0.247 4.413 4.660 0.000 0.000 0.303 59 W C 2.919 179.681 176.519 0.406 0.000 1.208 59 W CA 2.003 59.633 57.345 0.475 0.000 1.274 59 W CB -0.237 29.424 29.460 0.334 0.000 1.138 59 W HN 0.250 nan 8.180 nan 0.000 0.515 60 S N -1.055 114.765 115.700 0.199 0.000 2.406 60 S HA -0.082 4.388 4.470 0.000 0.000 0.224 60 S C 1.307 175.893 174.600 -0.023 0.000 1.030 60 S CA 1.398 59.559 58.200 -0.064 0.000 0.958 60 S CB -0.420 62.857 63.200 0.127 0.000 0.811 60 S HN 0.175 nan 8.310 nan 0.000 0.489 61 D N -0.224 120.205 120.400 0.049 0.000 2.369 61 D HA 0.174 4.814 4.640 0.000 0.000 0.231 61 D C 1.600 177.832 176.300 -0.113 0.000 0.967 61 D CA 0.686 54.714 54.000 0.046 0.000 0.905 61 D CB -0.545 40.389 40.800 0.224 0.000 1.044 61 D HN 0.416 nan 8.370 nan 0.000 0.487 62 Y N 0.967 120.954 120.300 -0.521 0.000 2.114 62 Y HA 0.038 4.588 4.550 0.000 0.000 0.284 62 Y C 0.204 175.843 175.900 -0.435 0.000 1.119 62 Y CA 0.667 58.257 58.100 -0.849 0.000 1.108 62 Y CB -0.404 37.257 38.460 -1.331 0.000 0.995 62 Y HN -0.262 nan 8.280 nan 0.000 0.491 63 F N 3.269 123.089 119.950 -0.217 0.000 2.578 63 F HA 0.131 4.659 4.527 0.000 0.000 0.381 63 F C 0.432 175.997 175.800 -0.391 0.000 1.069 63 F CA -0.097 57.711 58.000 -0.320 0.000 1.231 63 F CB 0.068 38.756 39.000 -0.520 0.000 1.086 63 F HN -0.020 nan 8.300 nan 0.000 0.564 64 K N 4.831 125.038 120.400 -0.321 0.000 2.280 64 K HA 0.382 4.702 4.320 0.000 0.000 0.234 64 K C -1.798 174.701 176.600 -0.168 0.000 1.028 64 K CA -2.018 54.101 56.287 -0.281 0.000 0.882 64 K CB 0.434 32.675 32.500 -0.432 0.000 1.194 64 K HN 0.064 nan 8.250 nan 0.000 0.458 65 P HA -0.125 nan 4.420 nan 0.000 0.216 65 P C -1.538 175.790 177.300 0.047 0.000 1.154 65 P CA 1.753 64.944 63.100 0.152 0.000 0.865 65 P CB -0.604 31.138 31.700 0.070 0.000 0.789 66 P HA -0.191 nan 4.420 nan 0.000 0.216 66 P C 1.259 178.558 177.300 -0.001 0.000 1.153 66 P CA 1.584 64.632 63.100 -0.086 0.000 0.858 66 P CB -0.525 31.065 31.700 -0.184 0.000 0.789 67 H N -2.545 116.456 119.070 -0.115 0.000 2.353 67 H HA -0.103 4.453 4.556 0.000 0.000 0.300 67 H C 1.671 176.914 175.328 -0.142 0.000 1.090 67 H CA 0.791 56.753 56.048 -0.144 0.000 1.327 67 H CB -0.546 29.011 29.762 -0.342 0.000 1.383 67 H HN 0.098 nan 8.280 nan 0.000 0.508 68 F N 0.816 120.815 119.950 0.083 0.000 2.293 68 F HA -0.090 4.437 4.527 0.000 0.000 0.300 68 F C 2.474 178.296 175.800 0.037 0.000 1.086 68 F CA 1.001 58.980 58.000 -0.035 0.000 1.375 68 F CB -0.214 38.717 39.000 -0.115 0.000 1.045 68 F HN 0.234 nan 8.300 nan 0.000 0.516 69 E N -0.088 120.227 120.200 0.191 0.000 2.072 69 E HA -0.129 4.221 4.350 0.000 0.000 0.190 69 E C 2.100 178.719 176.600 0.032 0.000 0.982 69 E CA 1.271 57.735 56.400 0.106 0.000 0.803 69 E CB -0.003 29.737 29.700 0.067 0.000 0.755 69 E HN 0.218 nan 8.360 nan 0.000 0.453 70 S N -0.590 115.108 115.700 -0.003 0.000 2.461 70 S HA -0.048 4.422 4.470 0.000 0.000 0.228 70 S C -0.244 174.066 174.600 -0.484 0.000 1.005 70 S CA 0.524 58.585 58.200 -0.231 0.000 0.942 70 S CB 0.030 63.072 63.200 -0.262 0.000 0.776 70 S HN 0.272 nan 8.310 nan 0.000 0.514 71 Y N 0.167 120.461 120.300 -0.010 0.000 2.748 71 Y HA 0.364 4.914 4.550 0.000 0.000 0.359 71 Y C -2.349 173.564 175.900 0.021 0.000 1.030 71 Y CA -2.337 55.749 58.100 -0.022 0.000 1.169 71 Y CB 0.700 39.100 38.460 -0.101 0.000 1.127 71 Y HN 0.055 nan 8.280 nan 0.000 0.644 72 P HA -0.173 nan 4.420 nan 0.000 0.222 72 P C 0.806 178.195 177.300 0.149 0.000 1.142 72 P CA 1.532 64.712 63.100 0.133 0.000 0.788 72 P CB 0.432 32.181 31.700 0.081 0.000 0.767 73 E N -1.817 118.468 120.200 0.141 0.000 2.476 73 E HA 0.083 4.433 4.350 0.000 0.000 0.196 73 E C 1.471 178.140 176.600 0.115 0.000 1.029 73 E CA -0.245 56.230 56.400 0.125 0.000 0.896 73 E CB -0.409 29.354 29.700 0.105 0.000 1.012 73 E HN 0.203 nan 8.360 nan 0.000 0.475 74 L N 1.289 122.579 121.223 0.113 0.000 1.994 74 L HA -0.169 4.171 4.340 0.000 0.000 0.208 74 L C 2.095 179.037 176.870 0.119 0.000 1.071 74 L CA 1.920 56.778 54.840 0.029 0.000 0.745 74 L CB -0.566 41.432 42.059 -0.103 0.000 0.892 74 L HN 0.174 nan 8.230 nan 0.000 0.431 75 H N -0.830 118.395 119.070 0.258 0.000 2.289 75 H HA -0.169 4.387 4.556 0.000 0.000 0.294 75 H C 2.096 177.421 175.328 -0.005 0.000 1.095 75 H CA 2.178 58.328 56.048 0.169 0.000 1.256 75 H CB -0.837 28.974 29.762 0.083 0.000 1.359 75 H HN 0.371 nan 8.280 nan 0.000 0.487 76 T N 1.670 116.304 114.554 0.134 0.000 2.746 76 T HA -0.122 4.228 4.350 0.000 0.000 0.267 76 T C 2.250 176.923 174.700 -0.044 0.000 1.039 76 T CA 1.043 63.156 62.100 0.021 0.000 1.142 76 T CB -0.456 68.437 68.868 0.042 0.000 0.866 76 T HN 0.073 nan 8.240 nan 0.000 0.444 77 L N 1.315 122.535 121.223 -0.004 0.000 2.017 77 L HA -0.036 4.305 4.340 0.000 0.000 0.208 77 L C 2.420 179.214 176.870 -0.126 0.000 1.073 77 L CA 1.554 56.373 54.840 -0.035 0.000 0.745 77 L CB -0.688 41.394 42.059 0.039 0.000 0.894 77 L HN 0.079 nan 8.230 nan 0.000 0.432 78 V N 0.079 119.950 119.914 -0.071 0.000 2.358 78 V HA -0.277 3.843 4.120 0.000 0.000 0.246 78 V C 2.496 178.455 176.094 -0.226 0.000 1.047 78 V CA 1.964 64.206 62.300 -0.096 0.000 1.035 78 V CB -1.023 30.792 31.823 -0.014 0.000 0.658 78 V HN 0.604 nan 8.190 nan 0.000 0.452 79 N N 0.265 118.803 118.700 -0.269 0.000 2.104 79 N HA -0.224 4.517 4.740 0.000 0.000 0.190 79 N C 1.890 177.232 175.510 -0.279 0.000 1.024 79 N CA 1.867 54.744 53.050 -0.289 0.000 0.853 79 N CB 0.016 38.352 38.487 -0.252 0.000 1.008 79 N HN 0.621 nan 8.380 nan 0.000 0.424 80 E N 0.263 120.253 120.200 -0.350 0.000 2.110 80 E HA -0.120 4.230 4.350 0.000 0.000 0.193 80 E C 2.013 178.195 176.600 -0.697 0.000 0.988 80 E CA 0.954 57.035 56.400 -0.532 0.000 0.804 80 E CB -0.097 29.146 29.700 -0.761 0.000 0.745 80 E HN 0.418 nan 8.360 nan 0.000 0.458 81 A N 1.217 123.654 122.820 -0.638 0.000 1.877 81 A HA -0.170 4.150 4.320 0.000 0.000 0.216 81 A C 2.561 180.055 177.584 -0.151 0.000 1.186 81 A CA 1.813 53.642 52.037 -0.346 0.000 0.620 81 A CB -0.909 18.012 19.000 -0.132 0.000 0.822 81 A HN 0.239 nan 8.150 nan 0.000 0.443 82 V N -2.385 117.438 119.914 -0.151 0.000 2.548 82 V HA -0.130 3.990 4.120 0.000 0.000 0.249 82 V C 1.934 177.975 176.094 -0.089 0.000 1.055 82 V CA 2.178 64.421 62.300 -0.095 0.000 1.065 82 V CB -0.809 30.949 31.823 -0.108 0.000 0.681 82 V HN 0.464 nan 8.190 nan 0.000 0.462 83 K N 0.896 121.220 120.400 -0.127 0.000 2.217 83 K HA 0.145 4.465 4.320 0.000 0.000 0.202 83 K C 2.346 178.917 176.600 -0.047 0.000 1.051 83 K CA 1.222 57.455 56.287 -0.091 0.000 0.952 83 K CB -0.314 32.119 32.500 -0.111 0.000 0.736 83 K HN 0.597 nan 8.250 nan 0.000 0.453 84 A N 1.179 123.974 122.820 -0.042 0.000 1.929 84 A HA -0.072 4.249 4.320 0.000 0.000 0.216 84 A C 2.023 179.632 177.584 0.041 0.000 1.176 84 A CA 0.963 53.031 52.037 0.051 0.000 0.628 84 A CB -0.390 18.717 19.000 0.177 0.000 0.816 84 A HN 0.134 nan 8.150 nan 0.000 0.444 85 L N -0.541 120.692 121.223 0.018 0.000 2.093 85 L HA -0.130 4.210 4.340 0.000 0.000 0.208 85 L C 2.778 179.652 176.870 0.006 0.000 1.085 85 L CA 1.361 56.211 54.840 0.017 0.000 0.755 85 L CB -0.364 41.701 42.059 0.011 0.000 0.904 85 L HN 0.304 nan 8.230 nan 0.000 0.435 86 S N -0.077 115.619 115.700 -0.007 0.000 2.399 86 S HA -0.146 4.324 4.470 0.000 0.000 0.231 86 S C 2.147 176.746 174.600 -0.002 0.000 1.022 86 S CA 1.142 59.337 58.200 -0.009 0.000 0.983 86 S CB -0.212 62.976 63.200 -0.020 0.000 0.803 86 S HN 0.498 nan 8.310 nan 0.000 0.480 87 A N 1.346 124.169 122.820 0.005 0.000 1.930 87 A HA 0.226 4.546 4.320 0.000 0.000 0.217 87 A C 2.302 179.895 177.584 0.015 0.000 1.175 87 A CA 1.447 53.492 52.037 0.012 0.000 0.627 87 A CB -0.854 18.160 19.000 0.023 0.000 0.815 87 A HN 0.499 nan 8.150 nan 0.000 0.443 88 A N -0.167 122.664 122.820 0.019 0.000 1.969 88 A HA -0.093 4.227 4.320 0.000 0.000 0.218 88 A C 2.073 179.663 177.584 0.009 0.000 1.169 88 A CA 1.614 53.662 52.037 0.018 0.000 0.635 88 A CB -0.340 18.675 19.000 0.025 0.000 0.810 88 A HN 0.527 nan 8.150 nan 0.000 0.445 89 K N -0.254 120.149 120.400 0.004 0.000 2.026 89 K HA -0.069 4.251 4.320 0.000 0.000 0.208 89 K C 1.912 178.509 176.600 -0.004 0.000 1.048 89 K CA 1.269 57.554 56.287 -0.003 0.000 0.929 89 K CB -0.284 32.212 32.500 -0.006 0.000 0.713 89 K HN 0.404 nan 8.250 nan 0.000 0.439 90 A N 0.757 123.576 122.820 -0.002 0.000 2.252 90 A HA 0.024 4.345 4.320 0.000 0.000 0.207 90 A C 0.632 178.217 177.584 0.001 0.000 1.194 90 A CA 0.261 52.297 52.037 -0.002 0.000 0.809 90 A CB -0.005 18.994 19.000 -0.001 0.000 0.814 90 A HN 0.156 nan 8.150 nan 0.000 0.482 91 S N -1.650 114.052 115.700 0.004 0.000 2.570 91 S HA 0.460 4.930 4.470 0.000 0.000 0.286 91 S C 0.683 175.288 174.600 0.008 0.000 1.099 91 S CA 0.284 58.488 58.200 0.007 0.000 0.913 91 S CB 1.536 64.743 63.200 0.011 0.000 1.085 91 S HN 0.528 nan 8.310 nan 0.000 0.480 92 T N -0.504 114.057 114.554 0.011 0.000 3.092 92 T HA 0.246 4.596 4.350 0.000 0.000 0.258 92 T C -0.054 174.658 174.700 0.020 0.000 1.031 92 T CA -0.183 61.926 62.100 0.015 0.000 0.925 92 T CB -0.190 68.689 68.868 0.018 0.000 1.036 92 T HN 0.471 nan 8.240 nan 0.000 0.544 93 D N 2.635 123.045 120.400 0.018 0.000 2.339 93 D HA 0.298 4.938 4.640 0.000 0.000 0.241 93 D C -1.682 174.630 176.300 0.019 0.000 1.183 93 D CA -2.619 51.392 54.000 0.018 0.000 0.859 93 D CB 1.725 42.534 40.800 0.015 0.000 1.067 93 D HN -0.021 nan 8.370 nan 0.000 0.484 94 P HA -0.188 nan 4.420 nan 0.000 0.219 94 P C 0.857 178.168 177.300 0.017 0.000 1.144 94 P CA 1.353 64.466 63.100 0.021 0.000 0.806 94 P CB 0.223 31.936 31.700 0.021 0.000 0.771 95 A N -0.575 122.254 122.820 0.014 0.000 1.969 95 A HA -0.178 4.142 4.320 0.000 0.000 0.218 95 A C 2.254 179.847 177.584 0.014 0.000 1.169 95 A CA 2.275 54.319 52.037 0.010 0.000 0.635 95 A CB -1.858 17.147 19.000 0.008 0.000 0.810 95 A HN 0.346 nan 8.150 nan 0.000 0.445 96 T N -2.662 111.904 114.554 0.020 0.000 2.777 96 T HA 0.009 4.359 4.350 0.000 0.000 0.266 96 T C 1.923 176.644 174.700 0.035 0.000 1.040 96 T CA 1.595 63.713 62.100 0.029 0.000 1.141 96 T CB -0.938 67.947 68.868 0.027 0.000 0.868 96 T HN 0.383 nan 8.240 nan 0.000 0.444 97 G N 0.970 109.787 108.800 0.029 0.000 2.418 97 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 97 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 97 G C 1.653 176.572 174.900 0.031 0.000 1.158 97 G CA 1.004 46.123 45.100 0.031 0.000 0.771 97 G HN 0.544 nan 8.290 nan 0.000 0.545 98 Q N 0.701 120.513 119.800 0.020 0.000 2.124 98 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 98 Q C 2.362 178.362 176.000 -0.001 0.000 0.977 98 Q CA 1.918 57.726 55.803 0.008 0.000 0.850 98 Q CB -0.359 28.379 28.738 -0.000 0.000 0.901 98 Q HN 0.553 nan 8.270 nan 0.000 0.429 99 K N -0.867 119.534 120.400 0.003 0.000 2.097 99 K HA -0.135 4.185 4.320 0.000 0.000 0.206 99 K C 1.821 178.452 176.600 0.050 0.000 1.049 99 K CA 1.211 57.486 56.287 -0.020 0.000 0.933 99 K CB -0.265 32.247 32.500 0.019 0.000 0.717 99 K HN 0.255 nan 8.250 nan 0.000 0.442 100 A N 1.417 124.302 122.820 0.108 0.000 1.873 100 A HA -0.117 4.203 4.320 0.000 0.000 0.215 100 A C 2.120 179.780 177.584 0.126 0.000 1.186 100 A CA 1.243 53.377 52.037 0.162 0.000 0.616 100 A CB -0.660 18.400 19.000 0.101 0.000 0.823 100 A HN 0.322 nan 8.150 nan 0.000 0.442 101 L N -0.325 120.938 121.223 0.066 0.000 2.079 101 L HA -0.233 4.107 4.340 0.000 0.000 0.210 101 L C 2.116 179.008 176.870 0.036 0.000 1.081 101 L CA 1.469 56.337 54.840 0.048 0.000 0.752 101 L CB -0.673 41.403 42.059 0.028 0.000 0.896 101 L HN 0.364 nan 8.230 nan 0.000 0.433 102 D N -0.739 119.656 120.400 -0.008 0.000 2.097 102 D HA -0.213 4.428 4.640 0.000 0.000 0.195 102 D C 2.082 178.357 176.300 -0.041 0.000 0.989 102 D CA 1.500 55.459 54.000 -0.069 0.000 0.827 102 D CB -0.292 40.399 40.800 -0.181 0.000 0.966 102 D HN 0.265 nan 8.370 nan 0.000 0.456 103 Y N 1.092 121.402 120.300 0.017 0.000 2.224 103 Y HA -0.086 4.464 4.550 0.000 0.000 0.289 103 Y C 2.482 178.395 175.900 0.021 0.000 1.146 103 Y CA 0.448 58.559 58.100 0.018 0.000 1.182 103 Y CB -0.517 37.950 38.460 0.012 0.000 0.983 103 Y HN -0.008 nan 8.280 nan 0.000 0.524 104 I N -0.778 119.901 120.570 0.181 0.000 2.286 104 I HA -0.340 3.830 4.170 0.000 0.000 0.248 104 I C 2.536 178.703 176.117 0.084 0.000 1.115 104 I CA 1.107 62.471 61.300 0.106 0.000 1.392 104 I CB -0.618 37.425 38.000 0.072 0.000 1.065 104 I HN 0.184 nan 8.210 nan 0.000 0.418 105 A N 0.401 123.268 122.820 0.077 0.000 1.877 105 A HA -0.255 4.065 4.320 0.000 0.000 0.216 105 A C 2.264 179.900 177.584 0.087 0.000 1.186 105 A CA 1.546 53.626 52.037 0.072 0.000 0.620 105 A CB -0.619 18.410 19.000 0.047 0.000 0.822 105 A HN 0.456 nan 8.150 nan 0.000 0.443 106 Q N -0.531 119.321 119.800 0.087 0.000 2.096 106 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 106 Q C 2.052 178.105 176.000 0.088 0.000 0.982 106 Q CA 1.631 57.489 55.803 0.091 0.000 0.850 106 Q CB -0.358 28.447 28.738 0.112 0.000 0.901 106 Q HN 0.748 nan 8.270 nan 0.000 0.422 107 I N 0.957 121.585 120.570 0.097 0.000 2.315 107 I HA -0.248 3.922 4.170 0.000 0.000 0.248 107 I C 2.301 178.479 176.117 0.102 0.000 1.117 107 I CA 0.978 62.331 61.300 0.089 0.000 1.404 107 I CB -0.362 37.703 38.000 0.108 0.000 1.071 107 I HN 0.284 nan 8.210 nan 0.000 0.419 108 D N 1.565 122.018 120.400 0.089 0.000 2.117 108 D HA -0.255 4.385 4.640 0.000 0.000 0.197 108 D C 2.127 178.567 176.300 0.232 0.000 0.987 108 D CA 1.358 55.426 54.000 0.115 0.000 0.829 108 D CB 0.094 40.983 40.800 0.149 0.000 0.961 108 D HN 0.282 nan 8.370 nan 0.000 0.460 109 K N 0.394 120.909 120.400 0.191 0.000 2.057 109 K HA -0.118 4.202 4.320 0.000 0.000 0.207 109 K C 2.481 179.161 176.600 0.134 0.000 1.049 109 K CA 0.905 57.309 56.287 0.195 0.000 0.931 109 K CB -0.116 32.462 32.500 0.130 0.000 0.714 109 K HN 0.178 nan 8.250 nan 0.000 0.440 110 I N 0.531 121.116 120.570 0.025 0.000 2.315 110 I HA -0.225 3.946 4.170 0.000 0.000 0.248 110 I C 2.204 178.250 176.117 -0.119 0.000 1.117 110 I CA 0.765 61.952 61.300 -0.189 0.000 1.404 110 I CB -0.295 37.451 38.000 -0.423 0.000 1.071 110 I HN 0.170 nan 8.210 nan 0.000 0.419 111 F N 1.235 121.103 119.950 -0.138 0.000 2.043 111 F HA -0.265 4.262 4.527 0.000 0.000 0.297 111 F C 2.101 177.687 175.800 -0.357 0.000 1.121 111 F CA 1.765 59.592 58.000 -0.290 0.000 1.199 111 F CB -0.669 37.976 39.000 -0.593 0.000 0.968 111 F HN -0.006 nan 8.300 nan 0.000 0.478 112 W N 0.807 122.104 121.300 -0.004 0.000 2.392 112 W HA -0.101 4.559 4.660 0.000 0.000 0.279 112 W C 2.434 178.894 176.519 -0.098 0.000 1.225 112 W CA 1.116 58.408 57.345 -0.087 0.000 1.233 112 W CB -0.445 29.041 29.460 0.044 0.000 1.122 112 W HN 0.100 nan 8.180 nan 0.000 0.561 113 E N -0.271 120.000 120.200 0.118 0.000 2.047 113 E HA -0.211 4.139 4.350 0.000 0.000 0.191 113 E C 2.288 178.911 176.600 0.038 0.000 0.987 113 E CA 2.089 58.551 56.400 0.103 0.000 0.799 113 E CB -0.433 29.349 29.700 0.138 0.000 0.752 113 E HN 0.285 nan 8.360 nan 0.000 0.449 114 T N -0.236 114.260 114.554 -0.097 0.000 2.833 114 T HA -0.091 4.259 4.350 0.000 0.000 0.269 114 T C 1.773 176.408 174.700 -0.108 0.000 1.054 114 T CA 0.716 62.725 62.100 -0.151 0.000 1.135 114 T CB 0.018 68.581 68.868 -0.509 0.000 0.869 114 T HN -0.117 nan 8.240 nan 0.000 0.466 115 K N 1.819 122.113 120.400 -0.177 0.000 2.097 115 K HA -0.011 4.310 4.320 0.000 0.000 0.205 115 K C 2.368 178.991 176.600 0.038 0.000 1.050 115 K CA 1.500 57.727 56.287 -0.100 0.000 0.938 115 K CB -0.177 32.237 32.500 -0.143 0.000 0.718 115 K HN 0.767 nan 8.250 nan 0.000 0.442 116 K N -0.332 120.110 120.400 0.070 0.000 2.356 116 K HA 0.214 4.535 4.320 0.000 0.000 0.195 116 K C 1.073 177.709 176.600 0.060 0.000 1.037 116 K CA 0.171 56.504 56.287 0.077 0.000 1.014 116 K CB 0.127 32.681 32.500 0.089 0.000 0.815 116 K HN -0.097 nan 8.250 nan 0.000 0.507 117 A N 0.000 122.856 122.820 0.061 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.075 52.037 0.064 0.000 0.836 117 A CB 0.000 19.054 19.000 0.091 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486