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_B 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 0.000 175.295 175.328 -0.056 0.000 0.993 1 H CA 0.000 55.828 56.048 -0.366 0.000 1.023 1 H CB 0.000 29.616 29.762 -0.244 0.000 1.292 2 C N -0.185 119.166 119.300 0.085 0.000 2.906 2 C HA 0.469 5.166 4.460 0.396 0.000 0.274 2 C C 0.808 175.820 174.990 0.037 0.000 1.257 2 C CA 0.387 59.376 59.018 -0.049 0.000 1.695 2 C CB -0.094 27.634 27.740 -0.020 0.000 1.958 2 C HN 0.529 nan 8.230 nan 0.000 0.619 3 D N -0.743 119.704 120.400 0.079 0.000 3.099 3 D HA -0.159 4.718 4.640 0.396 0.000 0.213 3 D C 0.587 176.929 176.300 0.069 0.000 1.121 3 D CA 0.899 54.953 54.000 0.091 0.000 0.951 3 D CB -1.391 39.459 40.800 0.082 0.000 1.102 3 D HN 0.509 nan 8.370 nan 0.000 0.423 4 L N 0.800 122.059 121.223 0.061 0.000 1.994 4 L HA 0.152 4.729 4.340 0.396 0.000 0.208 4 L C -1.074 175.826 176.870 0.050 0.000 1.071 4 L CA 1.530 56.399 54.840 0.048 0.000 0.745 4 L CB -1.239 40.844 42.059 0.040 0.000 0.892 4 L HN 0.154 nan 8.230 nan 0.000 0.431 5 P HA 0.119 nan 4.420 nan 0.000 0.278 5 P C 0.460 177.790 177.300 0.049 0.000 1.238 5 P CA -0.054 63.093 63.100 0.079 0.000 0.794 5 P CB 1.227 32.998 31.700 0.120 0.000 0.955 6 C N -1.082 118.229 119.300 0.019 0.000 2.634 6 C HA 0.494 5.191 4.460 0.396 0.000 0.268 6 C C 1.647 176.617 174.990 -0.034 0.000 1.322 6 C CA 0.466 59.476 59.018 -0.013 0.000 1.737 6 C CB -1.199 26.523 27.740 -0.030 0.000 1.976 6 C HN 0.800 nan 8.230 nan 0.000 0.547 7 G N 0.641 109.432 108.800 -0.016 0.000 2.179 7 G HA2 -0.195 4.003 3.960 0.396 0.000 0.260 7 G HA3 -0.195 4.003 3.960 0.396 0.000 0.260 7 G C -0.099 174.802 174.900 0.002 0.000 0.977 7 G CA 0.318 45.467 45.100 0.082 0.000 0.641 7 G HN 0.905 nan 8.290 nan 0.000 0.533 8 V N 0.978 120.714 119.914 -0.297 0.000 2.347 8 V HA 0.730 5.088 4.120 0.396 0.000 0.280 8 V C -0.341 175.382 176.094 -0.618 0.000 1.021 8 V CA -0.604 61.487 62.300 -0.349 0.000 0.847 8 V CB 0.629 32.202 31.823 -0.416 0.000 0.990 8 V HN 0.283 nan 8.190 nan 0.000 0.444 9 Y N 2.196 122.419 120.300 -0.129 0.000 2.534 9 Y HA 0.721 5.330 4.550 0.099 0.000 0.345 9 Y C -0.421 175.305 175.900 -0.290 0.000 1.031 9 Y CA -1.029 56.962 58.100 -0.183 0.000 1.022 9 Y CB 2.397 40.750 38.460 -0.179 0.000 1.292 9 Y HN 0.548 nan 8.280 nan 0.000 0.459 10 D N 1.860 122.078 120.400 -0.303 0.000 2.804 10 D HA 0.249 5.127 4.640 0.396 0.000 0.209 10 D C -2.557 173.417 176.300 -0.544 0.000 1.314 10 D CA -1.827 51.869 54.000 -0.505 0.000 0.894 10 D CB 2.688 43.408 40.800 -0.133 0.000 1.615 10 D HN 0.123 nan 8.370 nan 0.000 0.571 11 P HA -0.049 nan 4.420 nan 0.000 0.222 11 P C 1.081 178.267 177.300 -0.191 0.000 1.142 11 P CA 1.035 63.876 63.100 -0.432 0.000 0.788 11 P CB 0.256 31.696 31.700 -0.433 0.000 0.767 12 A N -0.215 122.528 122.820 -0.129 0.000 1.978 12 A HA -0.288 4.270 4.320 0.396 0.000 0.220 12 A C 2.200 179.721 177.584 -0.105 0.000 1.170 12 A CA 1.559 53.560 52.037 -0.060 0.000 0.636 12 A CB -1.030 17.960 19.000 -0.017 0.000 0.810 12 A HN 0.250 nan 8.150 nan 0.000 0.448 13 Q N -0.665 119.011 119.800 -0.206 0.000 2.020 13 Q HA -0.142 4.435 4.340 0.396 0.000 0.202 13 Q C 2.516 178.386 176.000 -0.215 0.000 0.982 13 Q CA 1.508 57.095 55.803 -0.361 0.000 0.838 13 Q CB -0.427 27.849 28.738 -0.769 0.000 0.899 13 Q HN 0.683 nan 8.270 nan 0.000 0.423 14 A N 1.460 124.219 122.820 -0.100 0.000 1.902 14 A HA -0.236 4.321 4.320 0.396 0.000 0.217 14 A C 2.079 179.702 177.584 0.066 0.000 1.181 14 A CA 1.681 53.779 52.037 0.103 0.000 0.623 14 A CB -0.577 18.475 19.000 0.087 0.000 0.818 14 A HN 0.267 nan 8.150 nan 0.000 0.443 15 R N -0.530 119.978 120.500 0.014 0.000 2.081 15 R HA -0.059 4.518 4.340 0.396 0.000 0.235 15 R C 2.061 178.379 176.300 0.031 0.000 1.131 15 R CA 1.638 57.754 56.100 0.026 0.000 0.960 15 R CB -0.381 29.928 30.300 0.016 0.000 0.856 15 R HN 0.549 nan 8.270 nan 0.000 0.436 16 I N 0.973 121.555 120.570 0.021 0.000 2.315 16 I HA -0.221 4.187 4.170 0.396 0.000 0.248 16 I C 1.528 177.673 176.117 0.046 0.000 1.117 16 I CA 1.443 62.759 61.300 0.026 0.000 1.404 16 I CB 0.030 38.040 38.000 0.016 0.000 1.071 16 I HN 0.232 nan 8.210 nan 0.000 0.419 17 E N 0.985 121.230 120.200 0.074 0.000 2.106 17 E HA -0.158 4.429 4.350 0.396 0.000 0.192 17 E C 2.236 178.873 176.600 0.062 0.000 0.984 17 E CA 1.291 57.742 56.400 0.085 0.000 0.806 17 E CB -0.407 29.378 29.700 0.141 0.000 0.750 17 E HN 0.619 nan 8.360 nan 0.000 0.458 18 A N 1.396 124.254 122.820 0.063 0.000 1.969 18 A HA -0.179 4.379 4.320 0.396 0.000 0.218 18 A C 2.018 179.625 177.584 0.039 0.000 1.169 18 A CA 1.272 53.340 52.037 0.050 0.000 0.635 18 A CB -0.359 18.674 19.000 0.056 0.000 0.810 18 A HN 0.192 nan 8.150 nan 0.000 0.445 19 E N 0.277 120.499 120.200 0.036 0.000 2.077 19 E HA -0.161 4.427 4.350 0.396 0.000 0.193 19 E C 2.383 179.000 176.600 0.027 0.000 0.989 19 E CA 1.486 57.903 56.400 0.029 0.000 0.800 19 E CB -0.188 29.527 29.700 0.025 0.000 0.746 19 E HN 0.802 nan 8.360 nan 0.000 0.452 20 S N 0.505 116.223 115.700 0.029 0.000 2.383 20 S HA -0.115 4.592 4.470 0.396 0.000 0.227 20 S C 2.219 176.830 174.600 0.019 0.000 1.026 20 S CA 0.903 59.118 58.200 0.025 0.000 0.981 20 S CB -0.490 62.724 63.200 0.025 0.000 0.818 20 S HN 0.043 nan 8.310 nan 0.000 0.472 21 V N 2.606 122.532 119.914 0.020 0.000 2.287 21 V HA -0.196 4.162 4.120 0.396 0.000 0.248 21 V C 2.815 178.917 176.094 0.015 0.000 1.053 21 V CA 2.322 64.630 62.300 0.013 0.000 1.027 21 V CB -0.762 31.071 31.823 0.018 0.000 0.646 21 V HN 0.602 nan 8.190 nan 0.000 0.447 22 K N 0.038 120.450 120.400 0.021 0.000 2.097 22 K HA -0.135 4.423 4.320 0.396 0.000 0.205 22 K C 2.177 178.791 176.600 0.024 0.000 1.050 22 K CA 1.397 57.697 56.287 0.021 0.000 0.938 22 K CB -0.279 32.234 32.500 0.022 0.000 0.718 22 K HN 0.423 nan 8.250 nan 0.000 0.442 23 A N 0.719 123.555 122.820 0.026 0.000 1.933 23 A HA -0.103 4.455 4.320 0.396 0.000 0.218 23 A C 2.199 179.808 177.584 0.042 0.000 1.175 23 A CA 1.527 53.584 52.037 0.033 0.000 0.628 23 A CB -0.551 18.469 19.000 0.033 0.000 0.814 23 A HN 0.173 nan 8.150 nan 0.000 0.444 24 V N -0.063 119.867 119.914 0.028 0.000 2.358 24 V HA -0.320 4.038 4.120 0.396 0.000 0.246 24 V C 2.631 178.740 176.094 0.025 0.000 1.047 24 V CA 2.237 64.547 62.300 0.017 0.000 1.035 24 V CB -0.950 30.858 31.823 -0.026 0.000 0.658 24 V HN 0.652 nan 8.190 nan 0.000 0.452 25 Q N -0.209 119.602 119.800 0.019 0.000 2.061 25 Q HA -0.282 4.296 4.340 0.396 0.000 0.204 25 Q C 2.271 178.296 176.000 0.042 0.000 0.984 25 Q CA 2.112 57.930 55.803 0.023 0.000 0.846 25 Q CB -0.245 28.504 28.738 0.017 0.000 0.902 25 Q HN 0.702 nan 8.270 nan 0.000 0.421 26 E N 0.802 121.029 120.200 0.045 0.000 2.058 26 E HA -0.185 4.403 4.350 0.396 0.000 0.194 26 E C 1.893 178.538 176.600 0.074 0.000 0.997 26 E CA 1.036 57.465 56.400 0.049 0.000 0.801 26 E CB 0.013 29.736 29.700 0.040 0.000 0.746 26 E HN 0.226 nan 8.360 nan 0.000 0.450 27 K N 0.118 120.583 120.400 0.109 0.000 2.211 27 K HA -0.039 4.519 4.320 0.396 0.000 0.203 27 K C 2.014 178.778 176.600 0.273 0.000 1.050 27 K CA 0.876 57.274 56.287 0.184 0.000 0.945 27 K CB -0.011 32.651 32.500 0.270 0.000 0.732 27 K HN 0.146 nan 8.250 nan 0.000 0.451 28 M N -0.004 119.721 119.600 0.208 0.000 2.374 28 M HA -0.097 4.621 4.480 0.396 0.000 0.264 28 M C 2.049 178.433 176.300 0.141 0.000 1.067 28 M CA 1.054 56.475 55.300 0.202 0.000 1.103 28 M CB -0.085 32.565 32.600 0.083 0.000 1.402 28 M HN 0.136 nan 8.290 nan 0.000 0.444 29 A N -0.158 122.719 122.820 0.095 0.000 2.167 29 A HA 0.168 4.725 4.320 0.396 0.000 0.214 29 A C 2.083 179.694 177.584 0.044 0.000 1.151 29 A CA 1.236 53.308 52.037 0.059 0.000 0.735 29 A CB -0.685 18.339 19.000 0.041 0.000 0.802 29 A HN 0.530 nan 8.150 nan 0.000 0.467 30 G N -1.175 107.651 108.800 0.044 0.000 3.044 30 G HA2 0.246 4.443 3.960 0.396 0.000 0.223 30 G HA3 0.246 4.443 3.960 0.396 0.000 0.223 30 G C 0.063 174.927 174.900 -0.060 0.000 1.123 30 G CA 0.264 45.359 45.100 -0.008 0.000 0.765 30 G HN 0.392 nan 8.290 nan 0.000 0.546 31 N N 0.791 119.467 118.700 -0.041 0.000 2.655 31 N HA 0.090 5.068 4.740 0.396 0.000 0.277 31 N C -0.725 174.811 175.510 0.043 0.000 1.177 31 N CA -0.505 52.479 53.050 -0.110 0.000 0.882 31 N CB 1.617 39.818 38.487 -0.477 0.000 1.481 31 N HN 0.017 nan 8.380 nan 0.000 0.547 32 D N 0.786 121.210 120.400 0.041 0.000 2.325 32 D HA -0.012 4.866 4.640 0.396 0.000 0.225 32 D C -0.092 176.264 176.300 0.094 0.000 1.096 32 D CA -0.135 53.912 54.000 0.078 0.000 0.844 32 D CB -0.106 40.722 40.800 0.046 0.000 0.925 32 D HN 0.497 nan 8.370 nan 0.000 0.513 33 D N 1.376 121.838 120.400 0.104 0.000 2.472 33 D HA -0.044 4.834 4.640 0.396 0.000 0.248 33 D C -1.414 174.988 176.300 0.171 0.000 1.174 33 D CA -1.131 52.944 54.000 0.126 0.000 0.883 33 D CB 1.777 42.655 40.800 0.130 0.000 1.149 33 D HN -0.046 nan 8.370 nan 0.000 0.488 34 P HA -0.140 nan 4.420 nan 0.000 0.216 34 P C 0.978 178.363 177.300 0.143 0.000 1.150 34 P CA 1.112 64.281 63.100 0.115 0.000 0.837 34 P CB 0.107 31.860 31.700 0.089 0.000 0.786 35 H N -1.565 117.552 119.070 0.079 0.000 2.357 35 H HA -0.091 4.703 4.556 0.396 0.000 0.301 35 H C 1.787 177.165 175.328 0.084 0.000 1.082 35 H CA 1.322 57.410 56.048 0.066 0.000 1.342 35 H CB -0.975 28.827 29.762 0.067 0.000 1.389 35 H HN 0.004 nan 8.280 nan 0.000 0.511 36 F N 0.867 120.824 119.950 0.011 0.000 2.102 36 F HA -0.244 4.521 4.527 0.396 0.000 0.298 36 F C 2.317 178.082 175.800 -0.058 0.000 1.105 36 F CA 1.520 59.494 58.000 -0.044 0.000 1.239 36 F CB -0.062 38.942 39.000 0.008 0.000 0.991 36 F HN 0.191 nan 8.300 nan 0.000 0.474 37 Q N -0.183 119.622 119.800 0.009 0.000 2.096 37 Q HA -0.181 4.396 4.340 0.396 0.000 0.204 37 Q C 2.213 178.111 176.000 -0.170 0.000 0.982 37 Q CA 2.259 58.015 55.803 -0.079 0.000 0.850 37 Q CB -1.079 27.678 28.738 0.032 0.000 0.901 37 Q HN 0.412 nan 8.270 nan 0.000 0.422 38 T N 1.007 115.475 114.554 -0.144 0.000 2.777 38 T HA -0.094 4.493 4.350 0.396 0.000 0.266 38 T C 1.918 176.482 174.700 -0.228 0.000 1.040 38 T CA 1.068 63.077 62.100 -0.151 0.000 1.141 38 T CB -0.092 68.712 68.868 -0.107 0.000 0.868 38 T HN 0.278 nan 8.240 nan 0.000 0.444 39 R N 0.999 121.295 120.500 -0.340 0.000 2.081 39 R HA 0.030 4.608 4.340 0.396 0.000 0.235 39 R C 2.823 178.919 176.300 -0.340 0.000 1.131 39 R CA 1.255 57.150 56.100 -0.342 0.000 0.960 39 R CB -0.483 29.588 30.300 -0.381 0.000 0.856 39 R HN 0.352 nan 8.270 nan 0.000 0.436 40 A N 0.480 123.007 122.820 -0.488 0.000 1.902 40 A HA -0.162 4.395 4.320 0.396 0.000 0.217 40 A C 2.167 179.615 177.584 -0.228 0.000 1.181 40 A CA 1.966 53.746 52.037 -0.428 0.000 0.623 40 A CB -0.786 17.888 19.000 -0.544 0.000 0.818 40 A HN 0.274 nan 8.150 nan 0.000 0.443 41 T N -0.374 114.066 114.554 -0.190 0.000 2.737 41 T HA -0.109 4.479 4.350 0.396 0.000 0.265 41 T C 1.900 176.540 174.700 -0.099 0.000 1.038 41 T CA 1.501 63.531 62.100 -0.117 0.000 1.144 41 T CB -0.470 68.343 68.868 -0.092 0.000 0.866 41 T HN 0.151 nan 8.240 nan 0.000 0.434 42 V N 1.375 121.222 119.914 -0.112 0.000 2.255 42 V HA -0.176 4.182 4.120 0.396 0.000 0.247 42 V C 2.376 178.421 176.094 -0.081 0.000 1.051 42 V CA 1.680 63.926 62.300 -0.090 0.000 1.018 42 V CB -0.562 31.201 31.823 -0.099 0.000 0.641 42 V HN 0.471 nan 8.190 nan 0.000 0.445 43 I N -0.430 120.080 120.570 -0.100 0.000 2.286 43 I HA -0.223 4.185 4.170 0.396 0.000 0.245 43 I C 2.546 178.627 176.117 -0.060 0.000 1.104 43 I CA 1.651 62.904 61.300 -0.078 0.000 1.397 43 I CB -0.380 37.566 38.000 -0.091 0.000 1.072 43 I HN 0.274 nan 8.210 nan 0.000 0.417 44 K N 1.193 121.552 120.400 -0.069 0.000 2.063 44 K HA -0.292 4.266 4.320 0.396 0.000 0.208 44 K C 2.042 178.622 176.600 -0.034 0.000 1.048 44 K CA 1.957 58.217 56.287 -0.045 0.000 0.928 44 K CB -0.036 32.434 32.500 -0.049 0.000 0.713 44 K HN 0.090 nan 8.250 nan 0.000 0.442 45 E N 0.632 120.807 120.200 -0.041 0.000 2.077 45 E HA -0.203 4.385 4.350 0.396 0.000 0.193 45 E C 2.020 178.602 176.600 -0.030 0.000 0.989 45 E CA 1.730 58.111 56.400 -0.033 0.000 0.800 45 E CB 0.050 29.728 29.700 -0.036 0.000 0.746 45 E HN 0.408 nan 8.360 nan 0.000 0.452 46 Q N -0.639 119.141 119.800 -0.034 0.000 2.079 46 Q HA -0.110 4.468 4.340 0.396 0.000 0.200 46 Q C 2.144 178.129 176.000 -0.025 0.000 0.974 46 Q CA 1.174 56.957 55.803 -0.033 0.000 0.840 46 Q CB -0.012 28.705 28.738 -0.035 0.000 0.898 46 Q HN 0.079 nan 8.270 nan 0.000 0.430 47 R N 0.356 120.846 120.500 -0.016 0.000 2.090 47 R HA 0.025 4.603 4.340 0.396 0.000 0.228 47 R C 2.061 178.365 176.300 0.008 0.000 1.110 47 R CA 1.199 57.300 56.100 0.001 0.000 0.973 47 R CB -1.097 29.208 30.300 0.008 0.000 0.869 47 R HN 0.265 nan 8.270 nan 0.000 0.440 48 A N 1.250 124.070 122.820 0.001 0.000 1.933 48 A HA -0.198 4.360 4.320 0.396 0.000 0.218 48 A C 2.170 179.754 177.584 -0.001 0.000 1.175 48 A CA 1.729 53.769 52.037 0.006 0.000 0.628 48 A CB -0.336 18.664 19.000 -0.000 0.000 0.814 48 A HN 0.292 nan 8.150 nan 0.000 0.444 49 E N 0.236 120.427 120.200 -0.014 0.000 2.077 49 E HA -0.123 4.465 4.350 0.396 0.000 0.193 49 E C 1.811 178.392 176.600 -0.032 0.000 0.989 49 E CA 1.217 57.605 56.400 -0.020 0.000 0.800 49 E CB -0.414 29.267 29.700 -0.030 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.452 50 L N -0.178 121.012 121.223 -0.055 0.000 2.046 50 L HA -0.142 4.435 4.340 0.396 0.000 0.208 50 L C 2.505 179.289 176.870 -0.143 0.000 1.077 50 L CA 1.132 55.891 54.840 -0.135 0.000 0.747 50 L CB -0.591 41.415 42.059 -0.088 0.000 0.896 50 L HN 0.242 nan 8.230 nan 0.000 0.432 51 A N 0.065 122.893 122.820 0.012 0.000 1.908 51 A HA -0.237 4.321 4.320 0.396 0.000 0.218 51 A C 2.305 179.927 177.584 0.062 0.000 1.181 51 A CA 1.742 53.836 52.037 0.095 0.000 0.627 51 A CB -0.356 18.695 19.000 0.085 0.000 0.818 51 A HN 0.326 nan 8.150 nan 0.000 0.445 52 K N -1.465 118.951 120.400 0.027 0.000 2.057 52 K HA -0.214 4.344 4.320 0.396 0.000 0.207 52 K C 2.082 178.703 176.600 0.034 0.000 1.049 52 K CA 1.716 58.017 56.287 0.024 0.000 0.931 52 K CB -0.378 32.129 32.500 0.012 0.000 0.714 52 K HN 0.760 nan 8.250 nan 0.000 0.440 53 H N 0.671 119.692 119.070 -0.081 0.000 2.319 53 H HA -0.154 4.641 4.556 0.398 0.000 0.299 53 H C 2.038 177.359 175.328 -0.011 0.000 1.092 53 H CA 1.951 57.946 56.048 -0.088 0.000 1.302 53 H CB -0.010 29.627 29.762 -0.207 0.000 1.373 53 H HN 0.257 nan 8.280 nan 0.000 0.497 54 H N -0.725 118.345 119.070 -0.001 0.000 2.353 54 H HA -0.095 4.699 4.556 0.396 0.000 0.300 54 H C 2.659 177.975 175.328 -0.022 0.000 1.090 54 H CA 1.518 57.549 56.048 -0.028 0.000 1.327 54 H CB -0.562 29.229 29.762 0.047 0.000 1.383 54 H HN 0.286 nan 8.280 nan 0.000 0.508 55 V N 0.164 120.156 119.914 0.129 0.000 2.358 55 V HA -0.216 4.141 4.120 0.396 0.000 0.246 55 V C 2.713 178.900 176.094 0.155 0.000 1.047 55 V CA 1.882 64.252 62.300 0.117 0.000 1.035 55 V CB -0.621 31.244 31.823 0.071 0.000 0.658 55 V HN 0.382 nan 8.190 nan 0.000 0.452 56 S N -0.446 115.316 115.700 0.102 0.000 2.368 56 S HA -0.170 4.538 4.470 0.396 0.000 0.225 56 S C 1.999 176.735 174.600 0.228 0.000 1.030 56 S CA 1.804 60.120 58.200 0.193 0.000 0.999 56 S CB -0.187 63.083 63.200 0.116 0.000 0.844 56 S HN 0.327 nan 8.310 nan 0.000 0.459 57 V N 2.135 122.078 119.914 0.049 0.000 2.343 57 V HA -0.154 4.203 4.120 0.396 0.000 0.247 57 V C 2.357 178.585 176.094 0.223 0.000 1.051 57 V CA 1.796 64.149 62.300 0.089 0.000 1.036 57 V CB -0.684 31.120 31.823 -0.031 0.000 0.654 57 V HN 0.477 nan 8.190 nan 0.000 0.451 58 L N -1.573 119.783 121.223 0.221 0.000 2.042 58 L HA -0.235 4.343 4.340 0.396 0.000 0.210 58 L C 2.313 179.433 176.870 0.417 0.000 1.076 58 L CA 2.263 57.221 54.840 0.197 0.000 0.749 58 L CB -0.569 41.577 42.059 0.145 0.000 0.893 58 L HN 0.550 nan 8.230 nan 0.000 0.432 59 W N 0.954 122.465 121.300 0.351 0.000 2.379 59 W HA -0.206 4.693 4.660 0.398 0.000 0.307 59 W C 2.904 179.684 176.519 0.434 0.000 1.200 59 W CA 1.733 59.373 57.345 0.491 0.000 1.297 59 W CB -0.289 29.361 29.460 0.316 0.000 1.140 59 W HN 0.227 nan 8.180 nan 0.000 0.507 60 S N -1.084 114.725 115.700 0.181 0.000 2.406 60 S HA -0.075 4.632 4.470 0.396 0.000 0.224 60 S C 1.254 175.866 174.600 0.019 0.000 1.030 60 S CA 1.403 59.560 58.200 -0.072 0.000 0.958 60 S CB -0.351 62.849 63.200 0.001 0.000 0.811 60 S HN 0.162 nan 8.310 nan 0.000 0.489 61 D N -0.471 119.991 120.400 0.103 0.000 2.431 61 D HA 0.191 5.068 4.640 0.396 0.000 0.235 61 D C 1.482 177.767 176.300 -0.024 0.000 0.980 61 D CA 0.530 54.604 54.000 0.123 0.000 0.912 61 D CB -0.362 40.607 40.800 0.281 0.000 1.056 61 D HN 0.453 nan 8.370 nan 0.000 0.494 62 Y N 0.567 120.648 120.300 -0.366 0.000 2.177 62 Y HA 0.175 4.876 4.550 0.252 0.000 0.291 62 Y C 0.223 175.860 175.900 -0.437 0.000 1.117 62 Y CA 0.446 58.057 58.100 -0.815 0.000 1.114 62 Y CB -0.214 37.472 38.460 -1.289 0.000 1.017 62 Y HN -0.259 nan 8.280 nan 0.000 0.505 63 F N 2.848 122.664 119.950 -0.223 0.000 2.471 63 F HA 0.217 5.011 4.527 0.444 0.000 0.353 63 F C 0.333 175.972 175.800 -0.267 0.000 1.113 63 F CA -0.101 57.736 58.000 -0.272 0.000 1.262 63 F CB 0.458 39.326 39.000 -0.220 0.000 1.146 63 F HN -0.100 nan 8.300 nan 0.000 0.578 64 K N 3.402 123.725 120.400 -0.128 0.000 2.395 64 K HA 0.338 4.895 4.320 0.396 0.000 0.245 64 K C -2.022 174.384 176.600 -0.323 0.000 1.017 64 K CA -1.953 54.185 56.287 -0.248 0.000 0.852 64 K CB 1.116 33.393 32.500 -0.372 0.000 1.311 64 K HN 0.077 nan 8.250 nan 0.000 0.452 65 P HA -0.130 nan 4.420 nan 0.000 0.216 65 P C -1.546 175.704 177.300 -0.083 0.000 1.154 65 P CA 1.693 64.838 63.100 0.075 0.000 0.865 65 P CB -0.548 31.179 31.700 0.045 0.000 0.789 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 1.085 178.275 177.300 -0.183 0.000 1.148 66 P CA 1.531 64.496 63.100 -0.225 0.000 0.822 66 P CB -0.519 30.997 31.700 -0.307 0.000 0.784 67 H N -2.294 116.669 119.070 -0.179 0.000 2.395 67 H HA 0.012 4.795 4.556 0.378 0.000 0.299 67 H C 1.647 176.869 175.328 -0.176 0.000 1.070 67 H CA 0.766 56.726 56.048 -0.146 0.000 1.356 67 H CB -0.706 28.912 29.762 -0.240 0.000 1.401 67 H HN 0.143 nan 8.280 nan 0.000 0.524 68 F N 0.869 120.865 119.950 0.078 0.000 2.293 68 F HA -0.106 4.663 4.527 0.404 0.000 0.300 68 F C 2.548 178.326 175.800 -0.037 0.000 1.086 68 F CA 0.826 58.785 58.000 -0.069 0.000 1.375 68 F CB 0.096 39.002 39.000 -0.157 0.000 1.045 68 F HN 0.240 nan 8.300 nan 0.000 0.516 69 E N 1.177 121.444 120.200 0.112 0.000 2.072 69 E HA -0.229 4.358 4.350 0.396 0.000 0.190 69 E C 2.224 178.809 176.600 -0.025 0.000 0.982 69 E CA 1.034 57.459 56.400 0.041 0.000 0.803 69 E CB -0.046 29.660 29.700 0.008 0.000 0.755 69 E HN 0.298 nan 8.360 nan 0.000 0.453 70 K N -0.663 119.689 120.400 -0.080 0.000 2.155 70 K HA -0.093 4.464 4.320 0.396 0.000 0.203 70 K C -0.172 176.160 176.600 -0.447 0.000 1.052 70 K CA 0.793 56.907 56.287 -0.287 0.000 0.948 70 K CB 0.182 32.444 32.500 -0.397 0.000 0.728 70 K HN 0.143 nan 8.250 nan 0.000 0.448 71 Y N 0.611 120.904 120.300 -0.012 0.000 2.747 71 Y HA 0.262 5.049 4.550 0.396 0.000 0.362 71 Y C -1.989 173.905 175.900 -0.009 0.000 1.026 71 Y CA -2.251 55.836 58.100 -0.023 0.000 1.135 71 Y CB 1.392 39.809 38.460 -0.072 0.000 1.175 71 Y HN 0.101 nan 8.280 nan 0.000 0.643 72 P HA -0.192 nan 4.420 nan 0.000 0.228 72 P C 0.911 178.259 177.300 0.079 0.000 1.151 72 P CA 1.310 64.456 63.100 0.077 0.000 0.770 72 P CB 0.459 32.190 31.700 0.053 0.000 0.786 73 E N -0.061 120.195 120.200 0.094 0.000 2.502 73 E HA -0.060 4.527 4.350 0.396 0.000 0.194 73 E C 1.738 178.376 176.600 0.063 0.000 1.062 73 E CA 0.113 56.560 56.400 0.077 0.000 0.867 73 E CB -0.859 28.890 29.700 0.080 0.000 0.888 73 E HN 0.183 nan 8.360 nan 0.000 0.510 74 L N 1.468 122.727 121.223 0.060 0.000 2.109 74 L HA -0.083 4.494 4.340 0.396 0.000 0.207 74 L C 2.172 179.092 176.870 0.083 0.000 1.086 74 L CA 1.648 56.501 54.840 0.021 0.000 0.760 74 L CB -0.651 41.381 42.059 -0.046 0.000 0.910 74 L HN 0.049 nan 8.230 nan 0.000 0.437 75 H N -0.778 118.396 119.070 0.173 0.000 2.319 75 H HA -0.190 4.603 4.556 0.394 0.000 0.299 75 H C 2.168 177.412 175.328 -0.141 0.000 1.092 75 H CA 1.906 57.996 56.048 0.070 0.000 1.302 75 H CB -0.292 29.520 29.762 0.083 0.000 1.373 75 H HN 0.391 nan 8.280 nan 0.000 0.497 76 Q N 0.699 120.531 119.800 0.052 0.000 2.119 76 Q HA -0.076 4.501 4.340 0.396 0.000 0.201 76 Q C 2.367 178.303 176.000 -0.107 0.000 0.972 76 Q CA 0.739 56.516 55.803 -0.044 0.000 0.847 76 Q CB -0.447 28.290 28.738 -0.002 0.000 0.903 76 Q HN 0.327 nan 8.270 nan 0.000 0.433 77 L N -0.698 120.488 121.223 -0.062 0.000 2.012 77 L HA -0.129 4.449 4.340 0.396 0.000 0.210 77 L C 2.001 178.764 176.870 -0.179 0.000 1.073 77 L CA 1.708 56.504 54.840 -0.074 0.000 0.748 77 L CB -0.847 41.214 42.059 0.003 0.000 0.891 77 L HN 0.139 nan 8.230 nan 0.000 0.431 78 V N 0.419 120.210 119.914 -0.204 0.000 2.343 78 V HA -0.302 4.055 4.120 0.396 0.000 0.247 78 V C 2.567 178.428 176.094 -0.388 0.000 1.051 78 V CA 2.049 64.170 62.300 -0.299 0.000 1.036 78 V CB -1.062 30.482 31.823 -0.465 0.000 0.654 78 V HN 0.641 nan 8.190 nan 0.000 0.451 79 N N 0.234 118.679 118.700 -0.425 0.000 2.104 79 N HA -0.210 4.767 4.740 0.396 0.000 0.190 79 N C 1.499 176.816 175.510 -0.322 0.000 1.024 79 N CA 1.817 54.646 53.050 -0.369 0.000 0.853 79 N CB -0.099 38.202 38.487 -0.310 0.000 1.008 79 N HN 0.462 nan 8.380 nan 0.000 0.424 80 D N -0.379 119.797 120.400 -0.374 0.000 2.178 80 D HA -0.069 4.809 4.640 0.396 0.000 0.202 80 D C 1.663 177.514 176.300 -0.749 0.000 0.974 80 D CA 0.961 54.637 54.000 -0.540 0.000 0.841 80 D CB -0.474 39.931 40.800 -0.657 0.000 0.953 80 D HN 0.285 nan 8.370 nan 0.000 0.478 81 T N 0.945 115.127 114.554 -0.621 0.000 2.737 81 T HA -0.034 4.554 4.350 0.396 0.000 0.265 81 T C 2.223 176.802 174.700 -0.203 0.000 1.038 81 T CA 0.505 62.374 62.100 -0.384 0.000 1.144 81 T CB -0.204 68.570 68.868 -0.157 0.000 0.866 81 T HN 0.116 nan 8.240 nan 0.000 0.434 82 L N 0.430 121.535 121.223 -0.198 0.000 2.046 82 L HA -0.095 4.483 4.340 0.396 0.000 0.208 82 L C 2.646 179.447 176.870 -0.115 0.000 1.077 82 L CA 1.404 56.166 54.840 -0.130 0.000 0.747 82 L CB -0.452 41.520 42.059 -0.145 0.000 0.896 82 L HN 0.208 nan 8.230 nan 0.000 0.432 83 K N 0.010 120.318 120.400 -0.153 0.000 2.097 83 K HA -0.123 4.435 4.320 0.396 0.000 0.206 83 K C 2.242 178.799 176.600 -0.071 0.000 1.049 83 K CA 1.245 57.465 56.287 -0.111 0.000 0.933 83 K CB -0.234 32.191 32.500 -0.126 0.000 0.717 83 K HN 0.281 nan 8.250 nan 0.000 0.442 84 A N 1.153 123.922 122.820 -0.084 0.000 1.933 84 A HA -0.160 4.398 4.320 0.396 0.000 0.218 84 A C 2.086 179.686 177.584 0.028 0.000 1.175 84 A CA 1.340 53.392 52.037 0.026 0.000 0.628 84 A CB -0.310 18.782 19.000 0.155 0.000 0.814 84 A HN 0.126 nan 8.150 nan 0.000 0.444 85 M N -0.185 119.417 119.600 0.003 0.000 2.175 85 M HA -0.063 4.655 4.480 0.396 0.000 0.264 85 M C 2.308 178.607 176.300 -0.001 0.000 1.063 85 M CA 1.504 56.810 55.300 0.010 0.000 1.119 85 M CB -1.532 31.072 32.600 0.007 0.000 1.377 85 M HN 0.403 nan 8.290 nan 0.000 0.415 86 S N 0.983 116.674 115.700 -0.015 0.000 2.383 86 S HA -0.082 4.626 4.470 0.396 0.000 0.229 86 S C 2.064 176.659 174.600 -0.008 0.000 1.030 86 S CA 1.330 59.521 58.200 -0.015 0.000 1.002 86 S CB -0.309 62.875 63.200 -0.026 0.000 0.829 86 S HN 0.571 nan 8.310 nan 0.000 0.467 87 A N 1.373 124.192 122.820 -0.002 0.000 1.933 87 A HA 0.139 4.697 4.320 0.396 0.000 0.218 87 A C 2.328 179.918 177.584 0.010 0.000 1.175 87 A CA 1.622 53.663 52.037 0.006 0.000 0.628 87 A CB -0.959 18.052 19.000 0.017 0.000 0.814 87 A HN 0.512 nan 8.150 nan 0.000 0.444 88 A N -0.112 122.717 122.820 0.014 0.000 1.898 88 A HA -0.143 4.414 4.320 0.396 0.000 0.216 88 A C 2.076 179.662 177.584 0.003 0.000 1.181 88 A CA 1.745 53.790 52.037 0.013 0.000 0.620 88 A CB -0.437 18.576 19.000 0.021 0.000 0.819 88 A HN 0.531 nan 8.150 nan 0.000 0.442 89 K N -0.860 119.539 120.400 -0.002 0.000 2.074 89 K HA -0.167 4.390 4.320 0.396 0.000 0.209 89 K C 1.921 178.515 176.600 -0.011 0.000 1.048 89 K CA 1.341 57.622 56.287 -0.009 0.000 0.926 89 K CB -0.474 32.019 32.500 -0.012 0.000 0.713 89 K HN 0.490 nan 8.250 nan 0.000 0.444 90 G N 0.076 108.872 108.800 -0.007 0.000 2.598 90 G HA2 -0.101 4.097 3.960 0.396 0.000 0.215 90 G HA3 -0.101 4.097 3.960 0.396 0.000 0.215 90 G C 0.352 175.249 174.900 -0.004 0.000 1.131 90 G CA 0.129 45.225 45.100 -0.007 0.000 0.785 90 G HN 0.204 nan 8.290 nan 0.000 0.539 91 S N -1.342 114.357 115.700 -0.002 0.000 2.568 91 S HA 0.484 5.192 4.470 0.396 0.000 0.293 91 S C 0.626 175.226 174.600 0.000 0.000 1.089 91 S CA -0.772 57.429 58.200 0.001 0.000 0.945 91 S CB 1.652 64.856 63.200 0.006 0.000 1.077 91 S HN 0.125 nan 8.310 nan 0.000 0.485 92 K N 1.016 121.418 120.400 0.003 0.000 2.404 92 K HA 0.110 4.667 4.320 0.396 0.000 0.194 92 K C -0.333 176.275 176.600 0.012 0.000 1.023 92 K CA 0.011 56.302 56.287 0.006 0.000 1.094 92 K CB 0.093 32.599 32.500 0.010 0.000 0.841 92 K HN 0.480 nan 8.250 nan 0.000 0.523 93 D N 1.613 122.020 120.400 0.012 0.000 2.316 93 D HA 0.064 4.942 4.640 0.396 0.000 0.245 93 D C -1.963 174.346 176.300 0.014 0.000 1.171 93 D CA -2.502 51.506 54.000 0.014 0.000 0.856 93 D CB 1.589 42.396 40.800 0.012 0.000 1.090 93 D HN -0.155 nan 8.370 nan 0.000 0.476 94 P HA -0.054 nan 4.420 nan 0.000 0.225 94 P C 0.897 178.205 177.300 0.014 0.000 1.148 94 P CA 0.737 63.847 63.100 0.016 0.000 0.779 94 P CB 0.158 31.868 31.700 0.017 0.000 0.780 95 A N -0.059 122.768 122.820 0.011 0.000 2.019 95 A HA -0.185 4.372 4.320 0.396 0.000 0.219 95 A C 2.217 179.809 177.584 0.013 0.000 1.164 95 A CA 2.361 54.403 52.037 0.008 0.000 0.644 95 A CB -1.807 17.197 19.000 0.006 0.000 0.805 95 A HN 0.360 nan 8.150 nan 0.000 0.449 96 T N -3.059 111.506 114.554 0.018 0.000 2.812 96 T HA 0.072 4.659 4.350 0.396 0.000 0.264 96 T C 1.958 176.677 174.700 0.033 0.000 1.042 96 T CA 1.420 63.536 62.100 0.027 0.000 1.140 96 T CB -0.917 67.965 68.868 0.024 0.000 0.870 96 T HN 0.369 nan 8.240 nan 0.000 0.445 97 G N 1.066 109.881 108.800 0.026 0.000 2.440 97 G HA2 -0.253 3.945 3.960 0.396 0.000 0.218 97 G HA3 -0.253 3.945 3.960 0.396 0.000 0.218 97 G C 1.661 176.579 174.900 0.029 0.000 1.154 97 G CA 1.070 46.188 45.100 0.029 0.000 0.767 97 G HN 0.545 nan 8.290 nan 0.000 0.552 98 Q N 0.571 120.382 119.800 0.019 0.000 2.119 98 Q HA -0.009 4.568 4.340 0.396 0.000 0.201 98 Q C 2.366 178.366 176.000 -0.001 0.000 0.972 98 Q CA 1.805 57.613 55.803 0.007 0.000 0.847 98 Q CB -0.326 28.411 28.738 -0.002 0.000 0.903 98 Q HN 0.541 nan 8.270 nan 0.000 0.433 99 K N -0.873 119.530 120.400 0.005 0.000 2.097 99 K HA -0.103 4.454 4.320 0.396 0.000 0.206 99 K C 1.858 178.495 176.600 0.061 0.000 1.049 99 K CA 1.121 57.400 56.287 -0.015 0.000 0.933 99 K CB -0.258 32.257 32.500 0.024 0.000 0.717 99 K HN 0.258 nan 8.250 nan 0.000 0.442 100 A N 1.359 124.251 122.820 0.120 0.000 1.902 100 A HA -0.144 4.414 4.320 0.396 0.000 0.217 100 A C 2.098 179.758 177.584 0.126 0.000 1.181 100 A CA 1.306 53.443 52.037 0.168 0.000 0.623 100 A CB -0.629 18.433 19.000 0.104 0.000 0.818 100 A HN 0.314 nan 8.150 nan 0.000 0.443 101 L N -0.408 120.855 121.223 0.066 0.000 2.079 101 L HA -0.223 4.355 4.340 0.396 0.000 0.210 101 L C 2.098 178.987 176.870 0.031 0.000 1.081 101 L CA 1.484 56.352 54.840 0.047 0.000 0.752 101 L CB -0.658 41.418 42.059 0.028 0.000 0.896 101 L HN 0.318 nan 8.230 nan 0.000 0.433 102 D N -0.795 119.594 120.400 -0.017 0.000 2.117 102 D HA -0.207 4.671 4.640 0.396 0.000 0.197 102 D C 2.093 178.350 176.300 -0.072 0.000 0.987 102 D CA 1.508 55.458 54.000 -0.084 0.000 0.829 102 D CB -0.263 40.425 40.800 -0.187 0.000 0.961 102 D HN 0.357 nan 8.370 nan 0.000 0.460 103 Y N 0.735 121.041 120.300 0.010 0.000 2.163 103 Y HA -0.077 4.710 4.550 0.395 0.000 0.288 103 Y C 2.520 178.427 175.900 0.013 0.000 1.136 103 Y CA 0.423 58.527 58.100 0.006 0.000 1.147 103 Y CB -0.203 38.255 38.460 -0.003 0.000 0.987 103 Y HN -0.087 nan 8.280 nan 0.000 0.509 104 I N -0.301 120.371 120.570 0.170 0.000 2.264 104 I HA -0.353 4.055 4.170 0.396 0.000 0.248 104 I C 2.536 178.704 176.117 0.085 0.000 1.111 104 I CA 1.149 62.512 61.300 0.105 0.000 1.382 104 I CB -0.492 37.555 38.000 0.079 0.000 1.060 104 I HN 0.211 nan 8.210 nan 0.000 0.418 105 A N 0.039 122.903 122.820 0.073 0.000 1.972 105 A HA -0.228 4.329 4.320 0.396 0.000 0.219 105 A C 2.246 179.877 177.584 0.079 0.000 1.169 105 A CA 1.366 53.444 52.037 0.069 0.000 0.635 105 A CB -0.452 18.574 19.000 0.043 0.000 0.810 105 A HN 0.487 nan 8.150 nan 0.000 0.446 106 Q N -0.527 119.320 119.800 0.077 0.000 2.119 106 Q HA -0.060 4.518 4.340 0.396 0.000 0.201 106 Q C 1.968 178.011 176.000 0.072 0.000 0.972 106 Q CA 1.393 57.241 55.803 0.075 0.000 0.847 106 Q CB -0.291 28.499 28.738 0.087 0.000 0.903 106 Q HN 0.745 nan 8.270 nan 0.000 0.433 107 I N 1.180 121.803 120.570 0.087 0.000 2.226 107 I HA -0.274 4.134 4.170 0.396 0.000 0.245 107 I C 2.347 178.539 176.117 0.124 0.000 1.100 107 I CA 1.174 62.531 61.300 0.096 0.000 1.374 107 I CB -0.391 37.682 38.000 0.122 0.000 1.057 107 I HN 0.292 nan 8.210 nan 0.000 0.413 108 D N 1.465 121.928 120.400 0.105 0.000 2.149 108 D HA -0.263 4.615 4.640 0.396 0.000 0.198 108 D C 2.131 178.601 176.300 0.282 0.000 0.990 108 D CA 1.395 55.483 54.000 0.147 0.000 0.839 108 D CB 0.071 40.974 40.800 0.172 0.000 0.948 108 D HN 0.281 nan 8.370 nan 0.000 0.460 109 K N 0.435 120.959 120.400 0.207 0.000 2.002 109 K HA -0.148 4.410 4.320 0.396 0.000 0.209 109 K C 2.543 179.231 176.600 0.146 0.000 1.048 109 K CA 1.016 57.421 56.287 0.196 0.000 0.930 109 K CB -0.161 32.413 32.500 0.123 0.000 0.714 109 K HN 0.190 nan 8.250 nan 0.000 0.438 110 I N 0.530 121.113 120.570 0.023 0.000 2.179 110 I HA -0.277 4.131 4.170 0.396 0.000 0.242 110 I C 2.336 178.428 176.117 -0.042 0.000 1.088 110 I CA 1.238 62.418 61.300 -0.201 0.000 1.357 110 I CB -0.392 37.308 38.000 -0.499 0.000 1.051 110 I HN 0.184 nan 8.210 nan 0.000 0.409 111 F N 0.937 120.851 119.950 -0.059 0.000 2.065 111 F HA -0.279 4.467 4.527 0.366 0.000 0.298 111 F C 2.076 177.672 175.800 -0.340 0.000 1.112 111 F CA 1.827 59.663 58.000 -0.274 0.000 1.212 111 F CB -0.475 38.181 39.000 -0.574 0.000 0.975 111 F HN -0.004 nan 8.300 nan 0.000 0.476 112 W N 0.800 122.169 121.300 0.116 0.000 2.519 112 W HA -0.012 4.901 4.660 0.422 0.000 0.266 112 W C 2.302 178.796 176.519 -0.041 0.000 1.253 112 W CA 0.784 58.129 57.345 0.001 0.000 1.274 112 W CB -0.336 29.187 29.460 0.106 0.000 1.114 112 W HN 0.062 nan 8.180 nan 0.000 0.596 113 E N -0.226 120.079 120.200 0.174 0.000 2.077 113 E HA -0.221 4.366 4.350 0.396 0.000 0.193 113 E C 2.198 178.850 176.600 0.087 0.000 0.989 113 E CA 2.043 58.529 56.400 0.143 0.000 0.800 113 E CB -0.474 29.340 29.700 0.191 0.000 0.746 113 E HN 0.274 nan 8.360 nan 0.000 0.452 114 T N -0.666 113.874 114.554 -0.023 0.000 3.035 114 T HA -0.012 4.576 4.350 0.396 0.000 0.268 114 T C 1.617 176.262 174.700 -0.091 0.000 1.109 114 T CA 0.488 62.553 62.100 -0.058 0.000 1.119 114 T CB 0.093 68.775 68.868 -0.309 0.000 0.900 114 T HN -0.112 nan 8.240 nan 0.000 0.503 115 K N 0.989 121.295 120.400 -0.157 0.000 2.432 115 K HA 0.169 4.726 4.320 0.396 0.000 0.196 115 K C 1.833 178.451 176.600 0.030 0.000 1.038 115 K CA 0.609 56.838 56.287 -0.096 0.000 0.986 115 K CB 0.094 32.545 32.500 -0.082 0.000 0.782 115 K HN 0.436 nan 8.250 nan 0.000 0.485 116 K N -0.529 119.905 120.400 0.056 0.000 2.335 116 K HA 0.162 4.720 4.320 0.396 0.000 0.195 116 K C 0.438 177.071 176.600 0.055 0.000 1.058 116 K CA 0.276 56.603 56.287 0.066 0.000 0.988 116 K CB 0.858 33.407 32.500 0.081 0.000 0.880 116 K HN 0.035 nan 8.250 nan 0.000 0.513 117 A N 0.000 122.857 122.820 0.062 0.000 2.254 117 A HA 0.000 4.558 4.320 0.396 0.000 0.244 117 A CA 0.000 52.072 52.037 0.058 0.000 0.836 117 A CB 0.000 19.030 19.000 0.051 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486