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 1t6u_1_G DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG SKDPATGQKA 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 0.000 175.290 175.328 -0.063 0.000 0.993 1 H CA 0.000 55.809 56.048 -0.399 0.000 1.023 1 H CB 0.000 29.583 29.762 -0.299 0.000 1.292 2 C N 0.048 119.347 119.300 -0.002 0.000 2.906 2 C HA 0.463 4.923 4.460 -0.000 0.000 0.274 2 C C 0.817 175.817 174.990 0.017 0.000 1.257 2 C CA 0.359 59.316 59.018 -0.101 0.000 1.695 2 C CB -0.145 27.546 27.740 -0.082 0.000 1.958 2 C HN 0.524 nan 8.230 nan 0.000 0.619 3 D N -0.698 119.742 120.400 0.067 0.000 3.090 3 D HA -0.164 4.476 4.640 -0.000 0.000 0.215 3 D C 0.620 176.959 176.300 0.066 0.000 1.140 3 D CA 0.911 54.962 54.000 0.086 0.000 0.937 3 D CB -1.335 39.510 40.800 0.076 0.000 1.108 3 D HN 0.508 nan 8.370 nan 0.000 0.420 4 L N 0.802 122.059 121.223 0.057 0.000 1.994 4 L HA 0.140 4.479 4.340 -0.000 0.000 0.208 4 L C -1.066 175.833 176.870 0.049 0.000 1.071 4 L CA 1.552 56.419 54.840 0.046 0.000 0.745 4 L CB -1.280 40.803 42.059 0.040 0.000 0.892 4 L HN 0.154 nan 8.230 nan 0.000 0.431 5 P HA 0.127 nan 4.420 nan 0.000 0.278 5 P C 0.413 177.745 177.300 0.053 0.000 1.238 5 P CA -0.068 63.079 63.100 0.080 0.000 0.794 5 P CB 1.204 32.974 31.700 0.117 0.000 0.955 6 C N -1.216 118.100 119.300 0.027 0.000 2.735 6 C HA 0.520 4.980 4.460 -0.000 0.000 0.271 6 C C 1.608 176.582 174.990 -0.027 0.000 1.281 6 C CA 0.470 59.487 59.018 -0.002 0.000 1.719 6 C CB -1.116 26.621 27.740 -0.005 0.000 2.024 6 C HN 0.797 nan 8.230 nan 0.000 0.566 7 G N 0.737 109.530 108.800 -0.011 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 -0.109 174.797 174.900 0.010 0.000 0.977 7 G CA 0.315 45.463 45.100 0.080 0.000 0.641 7 G HN 0.900 nan 8.290 nan 0.000 0.533 8 V N 0.974 120.724 119.914 -0.273 0.000 2.347 8 V HA 0.731 4.851 4.120 -0.000 0.000 0.280 8 V C -0.323 175.410 176.094 -0.602 0.000 1.021 8 V CA -0.594 61.504 62.300 -0.337 0.000 0.847 8 V CB 0.676 32.247 31.823 -0.420 0.000 0.990 8 V HN 0.280 nan 8.190 nan 0.000 0.444 9 Y N 2.195 122.423 120.300 -0.121 0.000 2.534 9 Y HA 0.715 5.265 4.550 -0.000 0.000 0.345 9 Y C -0.403 175.331 175.900 -0.276 0.000 1.031 9 Y CA -1.041 56.958 58.100 -0.170 0.000 1.022 9 Y CB 2.356 40.725 38.460 -0.152 0.000 1.292 9 Y HN 0.543 nan 8.280 nan 0.000 0.459 10 D N 1.884 122.115 120.400 -0.283 0.000 2.804 10 D HA 0.260 4.900 4.640 -0.000 0.000 0.209 10 D C -2.543 173.438 176.300 -0.533 0.000 1.314 10 D CA -1.886 51.823 54.000 -0.486 0.000 0.894 10 D CB 2.799 43.519 40.800 -0.133 0.000 1.615 10 D HN 0.131 nan 8.370 nan 0.000 0.571 11 P HA -0.044 nan 4.420 nan 0.000 0.226 11 P C 1.070 178.255 177.300 -0.191 0.000 1.146 11 P CA 0.971 63.815 63.100 -0.426 0.000 0.773 11 P CB 0.261 31.705 31.700 -0.427 0.000 0.772 12 A N -0.242 122.498 122.820 -0.135 0.000 1.986 12 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 12 A C 2.204 179.723 177.584 -0.107 0.000 1.171 12 A CA 1.561 53.559 52.037 -0.064 0.000 0.640 12 A CB -1.020 17.968 19.000 -0.020 0.000 0.811 12 A HN 0.248 nan 8.150 nan 0.000 0.451 13 Q N -0.716 118.958 119.800 -0.211 0.000 2.020 13 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 13 Q C 2.544 178.404 176.000 -0.234 0.000 0.982 13 Q CA 1.460 57.034 55.803 -0.382 0.000 0.838 13 Q CB -0.424 27.826 28.738 -0.814 0.000 0.899 13 Q HN 0.680 nan 8.270 nan 0.000 0.423 14 A N 1.495 124.249 122.820 -0.109 0.000 1.883 14 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 14 A C 2.081 179.703 177.584 0.064 0.000 1.186 14 A CA 1.779 53.876 52.037 0.100 0.000 0.624 14 A CB -0.612 18.441 19.000 0.089 0.000 0.822 14 A HN 0.269 nan 8.150 nan 0.000 0.444 15 R N -0.588 119.920 120.500 0.014 0.000 2.081 15 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 15 R C 2.085 178.403 176.300 0.030 0.000 1.131 15 R CA 1.637 57.752 56.100 0.025 0.000 0.960 15 R CB -0.376 29.933 30.300 0.015 0.000 0.856 15 R HN 0.556 nan 8.270 nan 0.000 0.436 16 I N 0.962 121.543 120.570 0.018 0.000 2.394 16 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 16 I C 1.514 177.657 176.117 0.044 0.000 1.136 16 I CA 1.385 62.700 61.300 0.025 0.000 1.425 16 I CB 0.036 38.044 38.000 0.013 0.000 1.079 16 I HN 0.253 nan 8.210 nan 0.000 0.425 17 E N 0.949 121.192 120.200 0.073 0.000 2.072 17 E HA -0.155 4.194 4.350 -0.000 0.000 0.190 17 E C 2.247 178.883 176.600 0.060 0.000 0.982 17 E CA 1.285 57.734 56.400 0.083 0.000 0.803 17 E CB -0.387 29.396 29.700 0.138 0.000 0.755 17 E HN 0.601 nan 8.360 nan 0.000 0.453 18 A N 1.488 124.345 122.820 0.062 0.000 1.933 18 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 18 A C 2.038 179.645 177.584 0.038 0.000 1.175 18 A CA 1.460 53.527 52.037 0.050 0.000 0.628 18 A CB -0.432 18.601 19.000 0.055 0.000 0.814 18 A HN 0.208 nan 8.150 nan 0.000 0.444 19 E N 0.204 120.425 120.200 0.035 0.000 2.077 19 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 19 E C 2.393 179.009 176.600 0.027 0.000 0.989 19 E CA 1.601 58.018 56.400 0.028 0.000 0.800 19 E CB -0.200 29.515 29.700 0.025 0.000 0.746 19 E HN 0.811 nan 8.360 nan 0.000 0.452 20 S N 0.391 116.108 115.700 0.028 0.000 2.402 20 S HA -0.104 4.365 4.470 -0.000 0.000 0.229 20 S C 2.205 176.815 174.600 0.018 0.000 1.021 20 S CA 0.864 59.078 58.200 0.023 0.000 0.974 20 S CB -0.418 62.796 63.200 0.023 0.000 0.800 20 S HN 0.045 nan 8.310 nan 0.000 0.484 21 V N 2.589 122.515 119.914 0.019 0.000 2.287 21 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 21 V C 2.813 178.915 176.094 0.014 0.000 1.053 21 V CA 2.314 64.622 62.300 0.013 0.000 1.027 21 V CB -0.763 31.070 31.823 0.017 0.000 0.646 21 V HN 0.608 nan 8.190 nan 0.000 0.447 22 K N 0.105 120.517 120.400 0.020 0.000 2.057 22 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 22 K C 2.188 178.802 176.600 0.023 0.000 1.050 22 K CA 1.451 57.751 56.287 0.021 0.000 0.935 22 K CB -0.316 32.197 32.500 0.022 0.000 0.715 22 K HN 0.415 nan 8.250 nan 0.000 0.439 23 A N 0.743 123.578 122.820 0.025 0.000 1.908 23 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 23 A C 2.210 179.817 177.584 0.038 0.000 1.181 23 A CA 1.706 53.762 52.037 0.031 0.000 0.627 23 A CB -0.614 18.405 19.000 0.031 0.000 0.818 23 A HN 0.186 nan 8.150 nan 0.000 0.445 24 V N -0.173 119.755 119.914 0.024 0.000 2.358 24 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 24 V C 2.609 178.714 176.094 0.018 0.000 1.047 24 V CA 2.188 64.495 62.300 0.011 0.000 1.035 24 V CB -0.936 30.869 31.823 -0.029 0.000 0.658 24 V HN 0.653 nan 8.190 nan 0.000 0.452 25 Q N -0.129 119.680 119.800 0.016 0.000 2.096 25 Q HA -0.266 4.073 4.340 -0.000 0.000 0.204 25 Q C 2.270 178.294 176.000 0.041 0.000 0.982 25 Q CA 2.064 57.880 55.803 0.022 0.000 0.850 25 Q CB -0.226 28.522 28.738 0.017 0.000 0.901 25 Q HN 0.703 nan 8.270 nan 0.000 0.422 26 E N 0.483 120.709 120.200 0.044 0.000 2.077 26 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 26 E C 1.979 178.624 176.600 0.075 0.000 0.989 26 E CA 0.742 57.172 56.400 0.049 0.000 0.800 26 E CB 0.068 29.791 29.700 0.039 0.000 0.746 26 E HN 0.149 nan 8.360 nan 0.000 0.452 27 K N 0.426 120.891 120.400 0.108 0.000 2.103 27 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 27 K C 2.021 178.789 176.600 0.279 0.000 1.048 27 K CA 1.174 57.577 56.287 0.192 0.000 0.930 27 K CB -0.250 32.422 32.500 0.286 0.000 0.716 27 K HN 0.272 nan 8.250 nan 0.000 0.444 28 M N 0.032 119.763 119.600 0.218 0.000 2.296 28 M HA -0.086 4.393 4.480 -0.000 0.000 0.265 28 M C 2.010 178.395 176.300 0.141 0.000 1.064 28 M CA 1.287 56.710 55.300 0.204 0.000 1.109 28 M CB -0.220 32.429 32.600 0.081 0.000 1.396 28 M HN 0.053 nan 8.290 nan 0.000 0.430 29 A N -0.248 122.629 122.820 0.095 0.000 2.208 29 A HA 0.234 4.554 4.320 -0.000 0.000 0.209 29 A C 1.918 179.529 177.584 0.046 0.000 1.161 29 A CA 1.007 53.080 52.037 0.060 0.000 0.782 29 A CB -0.594 18.431 19.000 0.041 0.000 0.816 29 A HN 0.521 nan 8.150 nan 0.000 0.477 30 G N -0.880 107.947 108.800 0.045 0.000 3.324 30 G HA2 0.294 4.253 3.960 -0.000 0.000 0.251 30 G HA3 0.294 4.253 3.960 -0.000 0.000 0.251 30 G C -0.097 174.771 174.900 -0.054 0.000 1.072 30 G CA 0.084 45.181 45.100 -0.004 0.000 0.787 30 G HN 0.336 nan 8.290 nan 0.000 0.537 31 N N 0.977 119.653 118.700 -0.039 0.000 2.699 31 N HA 0.089 4.829 4.740 -0.000 0.000 0.271 31 N C -0.630 174.902 175.510 0.037 0.000 1.216 31 N CA -0.516 52.466 53.050 -0.112 0.000 0.844 31 N CB 1.549 39.753 38.487 -0.472 0.000 1.462 31 N HN 0.028 nan 8.380 nan 0.000 0.555 32 D N 0.822 121.244 120.400 0.036 0.000 2.325 32 D HA 0.049 4.689 4.640 -0.000 0.000 0.225 32 D C -0.069 176.285 176.300 0.091 0.000 1.096 32 D CA -0.213 53.832 54.000 0.075 0.000 0.844 32 D CB -0.222 40.605 40.800 0.045 0.000 0.925 32 D HN 0.498 nan 8.370 nan 0.000 0.513 33 D N 0.945 121.403 120.400 0.096 0.000 2.520 33 D HA -0.012 4.628 4.640 -0.000 0.000 0.243 33 D C -1.410 174.991 176.300 0.169 0.000 1.160 33 D CA -1.116 52.957 54.000 0.122 0.000 0.877 33 D CB 1.317 42.190 40.800 0.122 0.000 1.150 33 D HN -0.101 nan 8.370 nan 0.000 0.494 34 P HA -0.183 nan 4.420 nan 0.000 0.216 34 P C 0.829 178.218 177.300 0.148 0.000 1.153 34 P CA 1.222 64.392 63.100 0.116 0.000 0.858 34 P CB 0.044 31.800 31.700 0.092 0.000 0.789 35 H N -1.607 117.510 119.070 0.078 0.000 2.353 35 H HA -0.140 4.415 4.556 -0.000 0.000 0.300 35 H C 1.810 177.191 175.328 0.089 0.000 1.090 35 H CA 1.542 57.632 56.048 0.069 0.000 1.327 35 H CB -1.056 28.747 29.762 0.068 0.000 1.383 35 H HN 0.020 nan 8.280 nan 0.000 0.508 36 F N 0.788 120.748 119.950 0.016 0.000 2.134 36 F HA -0.237 4.289 4.527 -0.000 0.000 0.299 36 F C 2.332 178.098 175.800 -0.055 0.000 1.097 36 F CA 1.509 59.484 58.000 -0.042 0.000 1.264 36 F CB -0.069 38.935 39.000 0.008 0.000 1.001 36 F HN 0.199 nan 8.300 nan 0.000 0.479 37 Q N -0.193 119.625 119.800 0.030 0.000 2.084 37 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 37 Q C 2.224 178.128 176.000 -0.160 0.000 0.978 37 Q CA 2.159 57.920 55.803 -0.069 0.000 0.844 37 Q CB -0.982 27.777 28.738 0.035 0.000 0.898 37 Q HN 0.408 nan 8.270 nan 0.000 0.426 38 T N 1.010 115.485 114.554 -0.132 0.000 2.708 38 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 38 T C 1.912 176.482 174.700 -0.218 0.000 1.037 38 T CA 1.112 63.127 62.100 -0.142 0.000 1.146 38 T CB -0.091 68.718 68.868 -0.099 0.000 0.865 38 T HN 0.281 nan 8.240 nan 0.000 0.435 39 R N 0.968 121.270 120.500 -0.329 0.000 2.081 39 R HA 0.010 4.349 4.340 -0.000 0.000 0.235 39 R C 2.812 178.914 176.300 -0.331 0.000 1.131 39 R CA 1.320 57.219 56.100 -0.334 0.000 0.960 39 R CB -0.492 29.578 30.300 -0.383 0.000 0.856 39 R HN 0.354 nan 8.270 nan 0.000 0.436 40 A N 0.430 122.965 122.820 -0.476 0.000 1.933 40 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 40 A C 2.155 179.607 177.584 -0.220 0.000 1.175 40 A CA 1.886 53.678 52.037 -0.408 0.000 0.628 40 A CB -0.719 17.953 19.000 -0.547 0.000 0.814 40 A HN 0.278 nan 8.150 nan 0.000 0.444 41 T N -0.344 114.101 114.554 -0.182 0.000 2.737 41 T HA -0.110 4.239 4.350 -0.000 0.000 0.265 41 T C 1.896 176.538 174.700 -0.097 0.000 1.038 41 T CA 1.510 63.542 62.100 -0.113 0.000 1.144 41 T CB -0.456 68.358 68.868 -0.089 0.000 0.866 41 T HN 0.155 nan 8.240 nan 0.000 0.434 42 V N 1.394 121.242 119.914 -0.110 0.000 2.255 42 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 42 V C 2.380 178.426 176.094 -0.080 0.000 1.051 42 V CA 1.648 63.895 62.300 -0.088 0.000 1.018 42 V CB -0.564 31.201 31.823 -0.096 0.000 0.641 42 V HN 0.474 nan 8.190 nan 0.000 0.445 43 I N -0.417 120.093 120.570 -0.100 0.000 2.353 43 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 43 I C 2.544 178.625 176.117 -0.061 0.000 1.119 43 I CA 1.594 62.847 61.300 -0.078 0.000 1.417 43 I CB -0.360 37.585 38.000 -0.092 0.000 1.078 43 I HN 0.277 nan 8.210 nan 0.000 0.421 44 K N 1.161 121.520 120.400 -0.068 0.000 2.063 44 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 44 K C 2.041 178.620 176.600 -0.034 0.000 1.048 44 K CA 1.838 58.097 56.287 -0.045 0.000 0.928 44 K CB -0.008 32.463 32.500 -0.049 0.000 0.713 44 K HN 0.071 nan 8.250 nan 0.000 0.442 45 E N 0.707 120.882 120.200 -0.041 0.000 2.077 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 45 E C 1.986 178.569 176.600 -0.030 0.000 0.989 45 E CA 1.735 58.115 56.400 -0.033 0.000 0.800 45 E CB 0.049 29.728 29.700 -0.036 0.000 0.746 45 E HN 0.404 nan 8.360 nan 0.000 0.452 46 Q N -0.649 119.131 119.800 -0.034 0.000 2.079 46 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 46 Q C 2.120 178.106 176.000 -0.025 0.000 0.974 46 Q CA 1.168 56.952 55.803 -0.033 0.000 0.840 46 Q CB -0.014 28.703 28.738 -0.035 0.000 0.898 46 Q HN 0.072 nan 8.270 nan 0.000 0.430 47 R N 0.349 120.839 120.500 -0.016 0.000 2.115 47 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 47 R C 2.025 178.330 176.300 0.008 0.000 1.100 47 R CA 1.191 57.292 56.100 0.002 0.000 0.980 47 R CB -1.022 29.283 30.300 0.008 0.000 0.875 47 R HN 0.266 nan 8.270 nan 0.000 0.445 48 A N 1.164 123.985 122.820 0.000 0.000 1.930 48 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 48 A C 2.168 179.752 177.584 0.000 0.000 1.175 48 A CA 1.594 53.635 52.037 0.006 0.000 0.627 48 A CB -0.312 18.688 19.000 -0.001 0.000 0.815 48 A HN 0.278 nan 8.150 nan 0.000 0.443 49 E N 0.317 120.509 120.200 -0.013 0.000 2.077 49 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 49 E C 1.812 178.394 176.600 -0.030 0.000 0.989 49 E CA 1.334 57.722 56.400 -0.019 0.000 0.800 49 E CB -0.432 29.250 29.700 -0.030 0.000 0.746 49 E HN 0.588 nan 8.360 nan 0.000 0.452 50 L N -0.119 121.073 121.223 -0.052 0.000 2.046 50 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 50 L C 2.535 179.332 176.870 -0.122 0.000 1.077 50 L CA 1.199 55.965 54.840 -0.123 0.000 0.747 50 L CB -0.637 41.372 42.059 -0.083 0.000 0.896 50 L HN 0.246 nan 8.230 nan 0.000 0.432 51 A N 0.088 122.920 122.820 0.020 0.000 1.908 51 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 51 A C 2.318 179.941 177.584 0.065 0.000 1.181 51 A CA 1.902 53.996 52.037 0.095 0.000 0.627 51 A CB -0.401 18.648 19.000 0.083 0.000 0.818 51 A HN 0.341 nan 8.150 nan 0.000 0.445 52 K N -1.550 118.868 120.400 0.030 0.000 2.057 52 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 52 K C 2.092 178.716 176.600 0.041 0.000 1.049 52 K CA 1.730 58.032 56.287 0.026 0.000 0.931 52 K CB -0.375 32.133 32.500 0.012 0.000 0.714 52 K HN 0.774 nan 8.250 nan 0.000 0.440 53 H N 0.649 119.672 119.070 -0.079 0.000 2.319 53 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 53 H C 2.028 177.348 175.328 -0.014 0.000 1.092 53 H CA 1.915 57.912 56.048 -0.085 0.000 1.302 53 H CB -0.013 29.630 29.762 -0.200 0.000 1.373 53 H HN 0.256 nan 8.280 nan 0.000 0.497 54 H N -0.648 118.440 119.070 0.030 0.000 2.352 54 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 54 H C 2.650 177.971 175.328 -0.012 0.000 1.097 54 H CA 1.497 57.537 56.048 -0.013 0.000 1.311 54 H CB -0.548 29.248 29.762 0.056 0.000 1.377 54 H HN 0.288 nan 8.280 nan 0.000 0.504 55 V N 0.222 120.217 119.914 0.136 0.000 2.295 55 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 55 V C 2.725 178.914 176.094 0.158 0.000 1.049 55 V CA 1.929 64.300 62.300 0.119 0.000 1.024 55 V CB -0.671 31.194 31.823 0.070 0.000 0.648 55 V HN 0.385 nan 8.190 nan 0.000 0.447 56 S N -0.486 115.280 115.700 0.109 0.000 2.370 56 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 56 S C 1.990 176.734 174.600 0.240 0.000 1.033 56 S CA 1.840 60.161 58.200 0.201 0.000 1.011 56 S CB -0.210 63.063 63.200 0.122 0.000 0.852 56 S HN 0.328 nan 8.310 nan 0.000 0.457 57 V N 2.125 122.077 119.914 0.063 0.000 2.343 57 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 57 V C 2.376 178.609 176.094 0.233 0.000 1.051 57 V CA 1.846 64.203 62.300 0.095 0.000 1.036 57 V CB -0.695 31.114 31.823 -0.024 0.000 0.654 57 V HN 0.476 nan 8.190 nan 0.000 0.451 58 L N -1.555 119.809 121.223 0.236 0.000 2.012 58 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 58 L C 2.338 179.475 176.870 0.445 0.000 1.073 58 L CA 2.354 57.327 54.840 0.221 0.000 0.748 58 L CB -0.616 41.553 42.059 0.182 0.000 0.891 58 L HN 0.537 nan 8.230 nan 0.000 0.431 59 W N 1.045 122.562 121.300 0.361 0.000 2.355 59 W HA -0.230 4.430 4.660 0.000 0.000 0.309 59 W C 2.939 179.720 176.519 0.438 0.000 1.206 59 W CA 1.894 59.530 57.345 0.485 0.000 1.284 59 W CB -0.329 29.314 29.460 0.305 0.000 1.145 59 W HN 0.255 nan 8.180 nan 0.000 0.502 60 S N -1.311 114.490 115.700 0.169 0.000 2.406 60 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 60 S C 1.231 175.844 174.600 0.022 0.000 1.030 60 S CA 1.353 59.508 58.200 -0.075 0.000 0.958 60 S CB -0.291 62.901 63.200 -0.014 0.000 0.811 60 S HN 0.156 nan 8.310 nan 0.000 0.489 61 D N -0.577 119.886 120.400 0.105 0.000 2.463 61 D HA 0.201 4.841 4.640 -0.000 0.000 0.237 61 D C 1.405 177.692 176.300 -0.021 0.000 1.013 61 D CA 0.394 54.465 54.000 0.118 0.000 0.910 61 D CB -0.306 40.659 40.800 0.275 0.000 1.080 61 D HN 0.454 nan 8.370 nan 0.000 0.498 62 Y N 0.597 120.671 120.300 -0.376 0.000 2.177 62 Y HA 0.187 4.737 4.550 -0.000 0.000 0.291 62 Y C 0.202 175.828 175.900 -0.457 0.000 1.117 62 Y CA 0.432 58.028 58.100 -0.840 0.000 1.114 62 Y CB -0.189 37.487 38.460 -1.307 0.000 1.017 62 Y HN -0.271 nan 8.280 nan 0.000 0.505 63 F N 2.826 122.621 119.950 -0.258 0.000 2.471 63 F HA 0.247 4.773 4.527 -0.000 0.000 0.353 63 F C 0.312 175.950 175.800 -0.270 0.000 1.113 63 F CA -0.170 57.638 58.000 -0.320 0.000 1.262 63 F CB 0.504 39.346 39.000 -0.263 0.000 1.146 63 F HN -0.126 nan 8.300 nan 0.000 0.578 64 K N 3.308 123.669 120.400 -0.065 0.000 2.350 64 K HA 0.333 4.653 4.320 -0.000 0.000 0.241 64 K C -2.041 174.373 176.600 -0.309 0.000 0.994 64 K CA -1.939 54.215 56.287 -0.222 0.000 0.839 64 K CB 1.244 33.531 32.500 -0.356 0.000 1.244 64 K HN 0.093 nan 8.250 nan 0.000 0.443 65 P HA -0.135 nan 4.420 nan 0.000 0.216 65 P C -1.549 175.702 177.300 -0.082 0.000 1.154 65 P CA 1.714 64.856 63.100 0.070 0.000 0.865 65 P CB -0.516 31.209 31.700 0.040 0.000 0.789 66 P HA -0.171 nan 4.420 nan 0.000 0.218 66 P C 1.083 178.280 177.300 -0.171 0.000 1.148 66 P CA 1.527 64.495 63.100 -0.220 0.000 0.822 66 P CB -0.496 31.021 31.700 -0.306 0.000 0.784 67 H N -2.355 116.612 119.070 -0.171 0.000 2.363 67 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 67 H C 1.660 176.887 175.328 -0.169 0.000 1.074 67 H CA 0.829 56.787 56.048 -0.150 0.000 1.354 67 H CB -0.674 28.928 29.762 -0.266 0.000 1.397 67 H HN 0.151 nan 8.280 nan 0.000 0.516 68 F N 0.814 120.816 119.950 0.087 0.000 2.293 68 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 68 F C 2.579 178.359 175.800 -0.034 0.000 1.086 68 F CA 0.801 58.764 58.000 -0.062 0.000 1.375 68 F CB 0.104 39.007 39.000 -0.161 0.000 1.045 68 F HN 0.246 nan 8.300 nan 0.000 0.516 69 E N 1.247 121.514 120.200 0.112 0.000 2.107 69 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 69 E C 2.192 178.780 176.600 -0.021 0.000 0.982 69 E CA 0.850 57.277 56.400 0.044 0.000 0.809 69 E CB -0.030 29.680 29.700 0.017 0.000 0.756 69 E HN 0.360 nan 8.360 nan 0.000 0.459 70 K N -0.453 119.904 120.400 -0.072 0.000 2.217 70 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 70 K C -0.162 176.161 176.600 -0.463 0.000 1.051 70 K CA 0.772 56.894 56.287 -0.276 0.000 0.952 70 K CB 0.144 32.434 32.500 -0.351 0.000 0.736 70 K HN 0.082 nan 8.250 nan 0.000 0.453 71 Y N 0.928 121.225 120.300 -0.006 0.000 2.837 71 Y HA 0.279 4.829 4.550 -0.000 0.000 0.356 71 Y C -1.980 173.919 175.900 -0.003 0.000 1.035 71 Y CA -2.351 55.739 58.100 -0.016 0.000 1.165 71 Y CB 1.497 39.919 38.460 -0.064 0.000 1.147 71 Y HN 0.103 nan 8.280 nan 0.000 0.628 72 P HA -0.193 nan 4.420 nan 0.000 0.225 72 P C 0.951 178.298 177.300 0.078 0.000 1.148 72 P CA 1.334 64.480 63.100 0.077 0.000 0.779 72 P CB 0.478 32.209 31.700 0.051 0.000 0.780 73 E N -0.016 120.240 120.200 0.094 0.000 2.481 73 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 73 E C 1.787 178.427 176.600 0.066 0.000 1.047 73 E CA 0.133 56.581 56.400 0.079 0.000 0.867 73 E CB -0.911 28.839 29.700 0.083 0.000 0.858 73 E HN 0.156 nan 8.360 nan 0.000 0.513 74 L N 1.679 122.941 121.223 0.065 0.000 2.056 74 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 74 L C 2.216 179.133 176.870 0.078 0.000 1.078 74 L CA 1.742 56.598 54.840 0.026 0.000 0.749 74 L CB -0.757 41.286 42.059 -0.027 0.000 0.901 74 L HN 0.074 nan 8.230 nan 0.000 0.433 75 H N -0.800 118.359 119.070 0.149 0.000 2.289 75 H HA -0.203 4.352 4.556 -0.000 0.000 0.296 75 H C 2.202 177.426 175.328 -0.173 0.000 1.091 75 H CA 1.932 57.993 56.048 0.023 0.000 1.274 75 H CB -0.339 29.453 29.762 0.050 0.000 1.364 75 H HN 0.392 nan 8.280 nan 0.000 0.490 76 Q N 0.646 120.474 119.800 0.046 0.000 2.124 76 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 76 Q C 2.371 178.312 176.000 -0.099 0.000 0.977 76 Q CA 0.835 56.610 55.803 -0.045 0.000 0.850 76 Q CB -0.482 28.256 28.738 0.000 0.000 0.901 76 Q HN 0.334 nan 8.270 nan 0.000 0.429 77 L N -0.712 120.478 121.223 -0.055 0.000 2.017 77 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 77 L C 2.006 178.777 176.870 -0.165 0.000 1.073 77 L CA 1.654 56.459 54.840 -0.059 0.000 0.745 77 L CB -0.807 41.259 42.059 0.011 0.000 0.894 77 L HN 0.142 nan 8.230 nan 0.000 0.432 78 V N 0.372 120.163 119.914 -0.205 0.000 2.343 78 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 78 V C 2.563 178.421 176.094 -0.393 0.000 1.051 78 V CA 2.006 64.121 62.300 -0.308 0.000 1.036 78 V CB -1.025 30.494 31.823 -0.508 0.000 0.654 78 V HN 0.635 nan 8.190 nan 0.000 0.451 79 N N 0.284 118.726 118.700 -0.431 0.000 2.104 79 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 79 N C 1.517 176.835 175.510 -0.320 0.000 1.024 79 N CA 1.914 54.743 53.050 -0.369 0.000 0.853 79 N CB -0.110 38.192 38.487 -0.309 0.000 1.008 79 N HN 0.459 nan 8.380 nan 0.000 0.424 80 D N -0.299 119.886 120.400 -0.359 0.000 2.144 80 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 80 D C 1.714 177.559 176.300 -0.758 0.000 0.978 80 D CA 0.989 54.679 54.000 -0.517 0.000 0.833 80 D CB -0.565 39.888 40.800 -0.578 0.000 0.961 80 D HN 0.306 nan 8.370 nan 0.000 0.470 81 T N 1.141 115.303 114.554 -0.653 0.000 2.708 81 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 81 T C 2.236 176.798 174.700 -0.231 0.000 1.037 81 T CA 0.626 62.473 62.100 -0.422 0.000 1.146 81 T CB -0.292 68.474 68.868 -0.170 0.000 0.865 81 T HN 0.132 nan 8.240 nan 0.000 0.435 82 L N 0.351 121.448 121.223 -0.210 0.000 2.046 82 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 82 L C 2.675 179.469 176.870 -0.127 0.000 1.077 82 L CA 1.380 56.136 54.840 -0.139 0.000 0.747 82 L CB -0.453 41.516 42.059 -0.150 0.000 0.896 82 L HN 0.214 nan 8.230 nan 0.000 0.432 83 K N 0.010 120.309 120.400 -0.168 0.000 2.097 83 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 83 K C 2.225 178.770 176.600 -0.091 0.000 1.049 83 K CA 1.257 57.468 56.287 -0.127 0.000 0.933 83 K CB -0.221 32.195 32.500 -0.140 0.000 0.717 83 K HN 0.283 nan 8.250 nan 0.000 0.442 84 A N 1.095 123.845 122.820 -0.117 0.000 1.933 84 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 84 A C 2.076 179.666 177.584 0.011 0.000 1.175 84 A CA 1.275 53.309 52.037 -0.006 0.000 0.628 84 A CB -0.288 18.771 19.000 0.098 0.000 0.814 84 A HN 0.125 nan 8.150 nan 0.000 0.444 85 M N -0.176 119.417 119.600 -0.013 0.000 2.175 85 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 85 M C 2.288 178.583 176.300 -0.008 0.000 1.063 85 M CA 1.456 56.757 55.300 0.001 0.000 1.119 85 M CB -1.449 31.150 32.600 -0.001 0.000 1.377 85 M HN 0.405 nan 8.290 nan 0.000 0.415 86 S N 1.023 116.710 115.700 -0.022 0.000 2.382 86 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 86 S C 2.064 176.657 174.600 -0.012 0.000 1.027 86 S CA 1.332 59.520 58.200 -0.020 0.000 0.991 86 S CB -0.307 62.874 63.200 -0.030 0.000 0.823 86 S HN 0.571 nan 8.310 nan 0.000 0.469 87 A N 1.330 124.146 122.820 -0.007 0.000 1.930 87 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 87 A C 2.313 179.901 177.584 0.008 0.000 1.175 87 A CA 1.564 53.602 52.037 0.003 0.000 0.627 87 A CB -0.902 18.106 19.000 0.013 0.000 0.815 87 A HN 0.507 nan 8.150 nan 0.000 0.443 88 A N -0.150 122.677 122.820 0.012 0.000 1.930 88 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 88 A C 2.065 179.651 177.584 0.002 0.000 1.175 88 A CA 1.681 53.725 52.037 0.012 0.000 0.627 88 A CB -0.411 18.602 19.000 0.021 0.000 0.815 88 A HN 0.519 nan 8.150 nan 0.000 0.443 89 K N -0.847 119.551 120.400 -0.003 0.000 2.059 89 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 89 K C 1.829 178.422 176.600 -0.012 0.000 1.050 89 K CA 1.388 57.669 56.287 -0.010 0.000 0.927 89 K CB -0.441 32.051 32.500 -0.013 0.000 0.714 89 K HN 0.483 nan 8.250 nan 0.000 0.447 90 G N -0.065 108.731 108.800 -0.008 0.000 2.920 90 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.208 90 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.208 90 G C 0.195 175.092 174.900 -0.005 0.000 1.159 90 G CA -0.015 45.080 45.100 -0.008 0.000 0.784 90 G HN 0.185 nan 8.290 nan 0.000 0.535 91 S N -1.227 114.472 115.700 -0.002 0.000 2.568 91 S HA 0.494 4.963 4.470 -0.000 0.000 0.293 91 S C 0.592 175.192 174.600 0.000 0.000 1.089 91 S CA -0.770 57.431 58.200 0.001 0.000 0.945 91 S CB 1.658 64.862 63.200 0.006 0.000 1.077 91 S HN 0.113 nan 8.310 nan 0.000 0.485 92 K N 0.864 121.265 120.400 0.003 0.000 2.374 92 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 92 K C -0.412 176.196 176.600 0.012 0.000 1.023 92 K CA -0.078 56.212 56.287 0.006 0.000 1.103 92 K CB 0.115 32.620 32.500 0.009 0.000 0.848 92 K HN 0.481 nan 8.250 nan 0.000 0.528 93 D N 1.836 122.243 120.400 0.012 0.000 2.325 93 D HA 0.059 4.699 4.640 -0.000 0.000 0.251 93 D C -1.898 174.411 176.300 0.015 0.000 1.196 93 D CA -2.470 51.539 54.000 0.014 0.000 0.866 93 D CB 1.552 42.359 40.800 0.013 0.000 1.101 93 D HN -0.146 nan 8.370 nan 0.000 0.476 94 P HA -0.070 nan 4.420 nan 0.000 0.225 94 P C 0.900 178.210 177.300 0.015 0.000 1.148 94 P CA 0.735 63.846 63.100 0.017 0.000 0.779 94 P CB 0.126 31.837 31.700 0.018 0.000 0.780 95 A N -0.018 122.810 122.820 0.013 0.000 2.019 95 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 95 A C 2.209 179.803 177.584 0.017 0.000 1.164 95 A CA 2.339 54.383 52.037 0.011 0.000 0.644 95 A CB -1.782 17.224 19.000 0.009 0.000 0.805 95 A HN 0.366 nan 8.150 nan 0.000 0.449 96 T N -3.133 111.434 114.554 0.021 0.000 2.896 96 T HA 0.083 4.433 4.350 -0.000 0.000 0.263 96 T C 1.947 176.669 174.700 0.037 0.000 1.050 96 T CA 1.366 63.484 62.100 0.030 0.000 1.140 96 T CB -0.856 68.027 68.868 0.026 0.000 0.877 96 T HN 0.362 nan 8.240 nan 0.000 0.457 97 G N 1.124 109.941 108.800 0.028 0.000 2.440 97 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 97 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 97 G C 1.646 176.566 174.900 0.034 0.000 1.154 97 G CA 1.080 46.199 45.100 0.031 0.000 0.767 97 G HN 0.550 nan 8.290 nan 0.000 0.552 98 Q N 0.562 120.376 119.800 0.023 0.000 2.124 98 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 98 Q C 2.375 178.380 176.000 0.009 0.000 0.977 98 Q CA 1.848 57.659 55.803 0.014 0.000 0.850 98 Q CB -0.324 28.416 28.738 0.003 0.000 0.901 98 Q HN 0.535 nan 8.270 nan 0.000 0.429 99 K N -0.826 119.584 120.400 0.017 0.000 2.057 99 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 99 K C 1.854 178.513 176.600 0.097 0.000 1.049 99 K CA 1.212 57.505 56.287 0.009 0.000 0.931 99 K CB -0.279 32.251 32.500 0.050 0.000 0.714 99 K HN 0.277 nan 8.250 nan 0.000 0.440 100 A N 1.296 124.199 122.820 0.139 0.000 1.902 100 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 100 A C 2.104 179.770 177.584 0.137 0.000 1.181 100 A CA 1.242 53.387 52.037 0.180 0.000 0.623 100 A CB -0.576 18.487 19.000 0.105 0.000 0.818 100 A HN 0.315 nan 8.150 nan 0.000 0.443 101 L N -0.441 120.827 121.223 0.074 0.000 2.083 101 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 101 L C 2.075 178.967 176.870 0.037 0.000 1.083 101 L CA 1.415 56.286 54.840 0.053 0.000 0.752 101 L CB -0.610 41.468 42.059 0.032 0.000 0.899 101 L HN 0.320 nan 8.230 nan 0.000 0.433 102 D N -0.754 119.642 120.400 -0.008 0.000 2.117 102 D HA -0.206 4.433 4.640 -0.000 0.000 0.197 102 D C 2.093 178.352 176.300 -0.068 0.000 0.987 102 D CA 1.496 55.450 54.000 -0.077 0.000 0.829 102 D CB -0.269 40.425 40.800 -0.177 0.000 0.961 102 D HN 0.340 nan 8.370 nan 0.000 0.460 103 Y N 0.807 121.112 120.300 0.009 0.000 2.181 103 Y HA -0.104 4.446 4.550 -0.000 0.000 0.288 103 Y C 2.523 178.430 175.900 0.011 0.000 1.146 103 Y CA 0.485 58.588 58.100 0.005 0.000 1.164 103 Y CB -0.206 38.252 38.460 -0.004 0.000 0.982 103 Y HN -0.076 nan 8.280 nan 0.000 0.515 104 I N -0.381 120.291 120.570 0.171 0.000 2.264 104 I HA -0.358 3.812 4.170 -0.000 0.000 0.248 104 I C 2.580 178.748 176.117 0.084 0.000 1.111 104 I CA 1.125 62.488 61.300 0.105 0.000 1.382 104 I CB -0.549 37.497 38.000 0.078 0.000 1.060 104 I HN 0.210 nan 8.210 nan 0.000 0.418 105 A N 0.067 122.931 122.820 0.073 0.000 1.978 105 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 105 A C 2.255 179.885 177.584 0.077 0.000 1.170 105 A CA 1.618 53.695 52.037 0.067 0.000 0.636 105 A CB -0.533 18.491 19.000 0.041 0.000 0.810 105 A HN 0.496 nan 8.150 nan 0.000 0.448 106 Q N -0.697 119.147 119.800 0.073 0.000 2.123 106 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 106 Q C 1.995 178.036 176.000 0.068 0.000 0.966 106 Q CA 1.311 57.157 55.803 0.070 0.000 0.845 106 Q CB -0.254 28.530 28.738 0.078 0.000 0.907 106 Q HN 0.754 nan 8.270 nan 0.000 0.439 107 I N 1.113 121.733 120.570 0.083 0.000 2.226 107 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 107 I C 2.316 178.505 176.117 0.121 0.000 1.100 107 I CA 1.134 62.488 61.300 0.090 0.000 1.374 107 I CB -0.371 37.698 38.000 0.114 0.000 1.057 107 I HN 0.298 nan 8.210 nan 0.000 0.413 108 D N 1.469 121.930 120.400 0.102 0.000 2.123 108 D HA -0.264 4.376 4.640 -0.000 0.000 0.196 108 D C 2.136 178.594 176.300 0.263 0.000 0.992 108 D CA 1.405 55.487 54.000 0.137 0.000 0.833 108 D CB 0.089 40.991 40.800 0.169 0.000 0.954 108 D HN 0.287 nan 8.370 nan 0.000 0.455 109 K N 0.372 120.890 120.400 0.197 0.000 2.026 109 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 109 K C 2.530 179.219 176.600 0.149 0.000 1.048 109 K CA 0.828 57.233 56.287 0.198 0.000 0.929 109 K CB -0.102 32.474 32.500 0.126 0.000 0.713 109 K HN 0.180 nan 8.250 nan 0.000 0.439 110 I N 0.589 121.179 120.570 0.034 0.000 2.226 110 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 110 I C 2.243 178.349 176.117 -0.019 0.000 1.100 110 I CA 1.051 62.252 61.300 -0.166 0.000 1.374 110 I CB -0.323 37.392 38.000 -0.474 0.000 1.057 110 I HN 0.178 nan 8.210 nan 0.000 0.413 111 F N 1.007 120.922 119.950 -0.060 0.000 2.065 111 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 111 F C 2.067 177.659 175.800 -0.347 0.000 1.112 111 F CA 1.843 59.674 58.000 -0.281 0.000 1.212 111 F CB -0.498 38.144 39.000 -0.597 0.000 0.975 111 F HN -0.003 nan 8.300 nan 0.000 0.476 112 W N 0.833 122.211 121.300 0.129 0.000 2.467 112 W HA -0.040 4.619 4.660 -0.000 0.000 0.275 112 W C 2.319 178.825 176.519 -0.023 0.000 1.239 112 W CA 0.926 58.286 57.345 0.025 0.000 1.266 112 W CB -0.392 29.135 29.460 0.111 0.000 1.112 112 W HN 0.073 nan 8.180 nan 0.000 0.576 113 E N -0.289 120.021 120.200 0.185 0.000 2.077 113 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 113 E C 2.179 178.837 176.600 0.097 0.000 0.989 113 E CA 1.967 58.460 56.400 0.154 0.000 0.800 113 E CB -0.524 29.299 29.700 0.204 0.000 0.746 113 E HN 0.282 nan 8.360 nan 0.000 0.452 114 T N -0.648 113.902 114.554 -0.006 0.000 3.035 114 T HA -0.000 4.349 4.350 -0.000 0.000 0.268 114 T C 1.631 176.287 174.700 -0.074 0.000 1.109 114 T CA 0.451 62.529 62.100 -0.036 0.000 1.119 114 T CB 0.100 68.816 68.868 -0.253 0.000 0.900 114 T HN -0.109 nan 8.240 nan 0.000 0.503 115 K N 1.090 121.401 120.400 -0.147 0.000 2.366 115 K HA 0.154 4.473 4.320 -0.000 0.000 0.198 115 K C 1.994 178.615 176.600 0.036 0.000 1.044 115 K CA 0.576 56.807 56.287 -0.094 0.000 0.973 115 K CB 0.067 32.511 32.500 -0.093 0.000 0.767 115 K HN 0.466 nan 8.250 nan 0.000 0.475 116 K N -0.383 120.055 120.400 0.064 0.000 2.308 116 K HA 0.151 4.471 4.320 -0.000 0.000 0.197 116 K C 0.628 177.263 176.600 0.058 0.000 1.049 116 K CA 0.242 56.572 56.287 0.072 0.000 0.991 116 K CB 0.813 33.366 32.500 0.088 0.000 0.836 116 K HN -0.000 nan 8.250 nan 0.000 0.500 117 A N 0.000 122.858 122.820 0.064 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.072 52.037 0.057 0.000 0.836 117 A CB 0.000 19.031 19.000 0.051 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486